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 0.007 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 abe1208 gumbart Info: Running on 16 processors. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.014683 s Pe 11 sharing CUDA device 1 first 9 next 13 Pe 11 physical rank 3 binding to CUDA device 1 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 15 sharing CUDA device 1 first 9 next 9 Pe 15 physical rank 7 binding to CUDA device 1 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 13 sharing CUDA device 1 first 9 next 15 Pe 14 sharing CUDA device 0 first 8 next 8 Pe 10 sharing CUDA device 0 first 8 next 12 Pe 2 sharing CUDA device 0 first 0 next 4 Pe 2 physical rank 2 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 8 sharing CUDA device 0 first 8 next 10 Pe 9 sharing CUDA device 1 first 9 next 11 Did not find +devices i,j,k,... argument, using all Pe 13 physical rank 5 binding to CUDA device 1 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 3 sharing CUDA device 1 first 1 next 5 Pe 3 physical rank 3 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 6 sharing CUDA device 0 first 0 next 0 Pe 8 physical rank 0 binding to CUDA device 0 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 9 physical rank 1 binding to CUDA device 1 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 10 physical rank 2 binding to CUDA device 0 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 12 sharing CUDA device 0 first 8 next 14 Pe 0 sharing CUDA device 0 first 0 next 2 Pe 14 physical rank 6 binding to CUDA device 0 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 5 sharing CUDA device 1 first 1 next 7 Pe 7 sharing CUDA device 1 first 1 next 1 Pe 0 physical rank 0 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 5 physical rank 5 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 6 physical rank 6 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 7 physical rank 7 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 12 physical rank 4 binding to CUDA device 0 on abe1207: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 1 sharing CUDA device 1 first 1 next 3 Pe 4 sharing CUDA device 0 first 0 next 6 Pe 1 physical rank 1 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 4 physical rank 4 binding to CUDA device 0 on abe1208: '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 smd01A.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-smd01A.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME AmtB-smd01A.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME AmtB-smd01A Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME AmtB-smd01A.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 5 Info: SMD K2 0 Info: SMD OUTPUT FREQUENCY 100 TIMESTEPS Info: SMD FILE smd01.ref Info: COLLECTIVE VARIABLES CALCULATION REQUESTED Info: COLLECTIVE VARIABLES CONFIGURATION 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... 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 1282520657 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: 0.862 Info: TIME FOR READING PDB FILE: 0.207153 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 4.4836 s, 148.809 MB of memory in use Info: Startup phase 0 took 0.00399899 s, 148.809 MB of memory in use Info: Startup phase 1 took 0.227 s, 156.594 MB of memory in use Info: Startup phase 2 took 0.00106716 s, 156.594 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 0.100979 s, 163.285 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 0.00311112 s, 163.285 MB of memory in use Info: Startup phase 5 took 0.0078609 s, 163.285 MB of memory in use LDB: Measuring processor speeds ...Namd Central LB beign created... Done. Info: Startup phase 6 took 1.21624 s, 163.285 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-smd01A.restart.colvars.state". colvars: The final output state file will be "AmtB-smd01A.colvars.state". colvars: The trajectory file will be "AmtB-smd01A.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 0.482476 s, 163.316 MB of memory in use Info: Startup phase 8 took 0.000151873 s, 163.316 MB of memory in use Info: Finished startup at 6.52648 s, 163.316 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 0.124862 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 -16.7094 -353.354 -12959 GPRESSURE: 0 810.06 -50.6219 166.088 -134.197 697.953 -36.1639 67.2961 -157.482 -752.202 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 -88470.3493 -53300.3219 306.5200 -11997.9297 251.9373 455120.2223 -11997.9297 251.9373 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 8.94364 LDB: ============== END OF LOAD BALANCING =============== 8.94415 SMD 100 -9.30886 -12.3205 5.33489 -0 0 14.6277 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 100 -10976.9 -466.054 -75.5962 -466.054 -11190.2 -120.471 -72.2787 -119.169 -13291.5 GPRESSURE: 100 974.83 -162.659 270.065 -140.124 715.698 74.2508 122.467 85.9643 -1302.81 PRESSAVG: 100 556.992 -169.184 -57.5234 -169.184 574.796 -82.3239 -53.4602 -84.0557 -1115.68 GPRESSAVG: 100 557.269 -164.088 -54.9446 -165.216 578.196 -88.2994 -71.3661 -81.2988 -1124.47 Info: Initial time: 16 CPUs 0.023278 s/step 0.269421 days/ns 166.199 MB memory ENERGY: 100 6361.0363 12205.4884 4947.0905 242.8602 -113525.0936 1359.7657 0.2031 0.0000 35062.7930 -53345.8564 307.1984 -88408.6494 -53163.2947 307.8617 -11819.5463 129.2395 455598.7104 5.3709 3.6666 LDB: ============= START OF LOAD BALANCING ============== 11.2592 LDB: TIME 11.2764 LOAD: AVG 1.4137 MAX 1.69803 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.15695 LDB: TIME 11.2771 LOAD: AVG 1.4137 MAX 1.45726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 TorusLB 1.15695 LDB: TIME 11.2771 LOAD: AVG 1.4137 MAX 1.45726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 TorusLB 1.15695 LDB: ============== END OF LOAD BALANCING =============== 11.2837 SMD 200 -9.23241 -12.1687 5.43087 0 0 -19.0606 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 200 -11371 -240.426 -335.962 -240.426 -11652.6 -279.048 -333.116 -282.874 -13189.7 GPRESSURE: 200 549.239 -57.3686 -370.723 -82.2086 315.661 -56.3069 -3.35338 -258.473 -984.04 PRESSAVG: 200 513.214 -204.05 -116.87 -204.05 564.604 12.1095 -116.603 9.50248 -1066.12 GPRESSAVG: 200 516.41 -189.277 -120.301 -206.206 576.93 12.0013 -113.047 10.7218 -1060.61 Info: Initial time: 16 CPUs 0.0229773 s/step 0.265941 days/ns 167.441 MB memory ENERGY: 200 6300.5428 12306.3336 5040.9333 259.6609 -113633.3732 1211.7112 0.6007 0.0000 35094.5647 -53419.0261 307.4767 -88513.5908 -53233.1176 308.5619 -12071.1216 -39.7131 455882.4785 3.8981 10.9102 LDB: ============= START OF LOAD BALANCING ============== 13.548 LDB: TIME 13.5489 LOAD: AVG 1.53666 MAX 1.66349 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25913 LDB: TIME 13.5494 LOAD: AVG 1.53666 MAX 1.60922 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25913 LDB: ============== END OF LOAD BALANCING =============== 13.5512 SMD 300 -9.31204 -12.2014 5.56361 0 0 -65.5238 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 300 -11536.7 -210.821 -251.982 -210.821 -11667.5 -250.745 -250.638 -257.285 -12912.4 GPRESSURE: 300 846.932 -109.147 -83.4409 -64.3129 512.783 -278.794 -87.4441 -267.558 -892.79 PRESSAVG: 300 483.782 -103.319 -62.1937 -103.319 563.528 -47.3537 -58.4374 -51.5587 -981.923 GPRESSAVG: 300 487.01 -111.733 -71.5087 -103.395 563.789 -48.6528 -47.8261 -51.8007 -978.499 Info: Initial time: 16 CPUs 0.0226527 s/step 0.262184 days/ns 167.441 MB memory ENERGY: 300 6402.5078 12210.5245 5044.2016 252.2366 -113847.5153 1279.7405 1.1404 0.0000 35317.0141 -53340.1497 309.4257 -88657.1638 -53149.5129 307.9679 -12038.8405 155.6416 455044.0427 21.7957 24.0999 LDB: ============= START OF LOAD BALANCING ============== 15.7984 LDB: TIME 15.7993 LOAD: AVG 1.51849 MAX 1.57782 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24393 LDB: TIME 15.7995 LOAD: AVG 1.51849 MAX 1.57782 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24393 LDB: ============== END OF LOAD BALANCING =============== 15.801 SMD 400 -9.53652 -12.3315 5.73258 0 0 -124.57 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 400 -11951.3 -537.743 31.7352 -537.743 -11637.2 -53.93 27.708 -50.6703 -12696.3 GPRESSURE: 400 559.716 -311.668 105.187 -342.222 537.117 -123.774 78.9937 -12.7928 -688.424 PRESSAVG: 400 497.978 -136.232 -104.57 -136.232 483.862 -18.3784 -105.194 -22.7364 -1066.29 GPRESSAVG: 400 496.659 -149.318 -99.3695 -136.545 481.832 -25.432 -100.248 -19.7466 -1065.95 Info: Benchmark time: 16 CPUs 0.0224445 s/step 0.259774 days/ns 167.59 MB memory ENERGY: 400 6373.1218 12327.3069 5052.4794 241.0912 -113729.3142 1320.2649 1.2667 0.0000 35148.9262 -53264.8570 307.9530 -88413.7832 -53080.4521 308.4318 -12094.9198 136.1367 456487.8365 -28.1504 -29.1542 SMD 500 -9.66332 -12.6807 5.66139 0 0 -100.185 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 500 -12850.6 -281.508 -147.91 -281.508 -11991.7 140.783 -144.799 140.726 -13449.6 GPRESSURE: 500 -152.015 -112.183 -21.4643 -127.459 326.509 74.8071 34.6137 -43.8391 -1483.32 PRESSAVG: 500 514.227 -119.228 -54.7762 -119.228 545.628 1.80197 -55.738 5.7087 -950.082 GPRESSAVG: 500 508.312 -110.039 -46.8903 -117.359 548.242 5.51745 -58.4389 9.65526 -954.232 Info: Benchmark time: 16 CPUs 0.0226667 s/step 0.262346 days/ns 167.734 MB memory ENERGY: 500 6459.2709 12333.7737 5035.5211 248.4654 -113474.3876 1172.5925 1.9522 0.0000 34979.7449 -53243.0670 306.4708 -88222.8119 -53062.3461 309.3476 -12763.9593 -436.2749 457963.7406 36.5908 34.1077 SMD 600 -9.48711 -12.7084 5.41266 0 0 -14.1257 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 600 -12208.3 -90.6063 -233.447 -90.6063 -11999.4 10.5788 -237.571 13.2747 -13265.2 GPRESSURE: 600 311.233 -66.2949 -147.932 33.9216 181.609 140.837 -244.607 -34.5107 -1193.67 PRESSAVG: 600 437.284 -65.8879 -45.1211 -65.8879 610.793 -19.559 -45.7988 -17.4942 -1095.22 GPRESSAVG: 600 433.366 -84.8134 -50.0379 -63.4171 610.259 -11.775 -54.5345 -20.3948 -1092.22 Info: Benchmark time: 16 CPUs 0.0223336 s/step 0.258491 days/ns 167.734 MB memory ENERGY: 600 6409.4298 12292.5918 4980.8158 240.2751 -113437.7689 1097.1755 1.1518 0.0000 35227.7368 -53188.5923 308.6435 -88416.3291 -53007.5907 308.9789 -12490.9530 -233.6106 457431.1370 -15.7144 -16.1999 SMD 700 -9.43958 -12.2446 5.468 0 0 -33.6972 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 700 -11698.7 153.442 -307.385 153.442 -11033.5 -83.4296 -318.625 -81.3879 -13431.8 GPRESSURE: 700 542.623 114.75 -57.1744 169.535 522.998 -128.994 -153.162 -1.2047 -1579.09 PRESSAVG: 700 385.827 -62.4644 -141.022 -62.4644 660.712 18.3182 -148.908 19.2343 -1019.67 GPRESSAVG: 700 388.876 -50.774 -137.824 -70.9064 648.044 10.7251 -151.578 21.3718 -1020.77 ENERGY: 700 6492.7804 12219.0254 4961.4092 246.1586 -113302.5363 1083.2602 0.9585 0.0000 35118.8195 -53180.1246 307.6893 -88298.9440 -53005.6783 308.7857 -12054.6700 -171.1579 457174.9611 8.9577 5.3843 SMD 800 -9.61947 -12.2697 5.49449 0 0 -43.2473 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 800 -12159.7 165.607 236.428 165.607 -11590 438.834 230.634 426.331 -13443.4 GPRESSURE: 800 -130.342 -21.4104 463.069 153.997 382.517 197.945 394.407 232.19 -1404.68 PRESSAVG: 800 368.547 -137.121 -44.4307 -137.121 652.116 54.1037 -51.7239 53.506 -1022.09 GPRESSAVG: 800 380.199 -131.022 -54.5028 -137.414 655.801 59.8298 -42.42 46.3013 -1022.75 ENERGY: 800 6315.6126 12410.5680 4975.7831 243.2869 -113489.1197 1099.2884 0.8310 0.0000 35218.1897 -53225.5601 308.5599 -88443.7498 -53031.1840 308.3578 -12397.7002 -384.1699 456558.4948 -0.4772 4.4180 SMD 900 -10.0226 -12.785 5.74109 0 0 -129.262 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 900 -11600.7 -180.968 -15.1832 -180.968 -11631.5 57.5725 -19.9659 53.8689 -13522.7 GPRESSURE: 900 494.113 -120.292 107.201 -85.7128 668.229 207.471 109.396 168.654 -1221.22 PRESSAVG: 900 457.942 -96.9492 76.8472 -96.9492 645.42 45.2041 73.3599 34.3261 -1127.88 GPRESSAVG: 900 453.897 -89.6132 81.9671 -90.6495 650.134 46.2373 63.6354 30.4787 -1124.82 ENERGY: 900 6331.4733 12184.3205 5033.2245 230.8733 -113424.5684 1335.9578 1.0221 0.0000 35065.5545 -53242.1424 307.2226 -88307.6969 -53056.0695 308.5678 -12251.6666 -19.6246 456335.3175 -8.1745 -6.9311 SMD 1000 -10.128 -12.891 5.37542 0 0 -2.57777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1000 -12327.8 -369.242 139.897 -369.242 -11697.1 -343.328 134.385 -338.241 -13039.8 GPRESSURE: 1000 -59.2394 -194.939 38.7845 -248.228 570.88 -105.92 293.051 -12.5618 -1013.06 PRESSAVG: 1000 492.026 -117.17 63.9265 -117.17 623.835 -36.935 60.2436 -38.1768 -1121.11 GPRESSAVG: 1000 491.581 -119.432 62.1174 -115.481 629.585 -39.4592 56.4451 -29.328 -1126.19 TIMING: 1000 CPU: 22.9789, 0.0227448/step Wall: 22.9789, 0.0227448/step, 37.9018 hours remaining, 174.109375 MB of memory 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 6276.9699 12246.8108 5007.8985 260.6707 -113257.6302 1190.2712 0.9733 0.0000 35008.9456 -53265.0901 306.7266 -88274.0358 -53081.7270 308.1632 -12354.9089 -167.1400 457143.8039 -1.7509 -1.6741 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 -9.79945 -12.8972 5.09741 0 0 93.653 PRESSURE: 1100 -11676.1 -526.082 -297.95 -526.082 -10774.6 14.8197 -300.839 14.2616 -12970.2 GPRESSURE: 1100 729.795 -189.728 -33.2023 -270.391 1198.09 267.365 -266.643 135.899 -1033.73 PRESSAVG: 1100 494.352 -180.444 53.1382 -180.444 671.48 -23.7251 48.6148 -20.4151 -1211.82 GPRESSAVG: 1100 498.294 -184.753 54.6654 -166.404 660.592 -21.7491 50.2441 -17.8732 -1215.12 ENERGY: 1100 6430.2825 12272.5826 5039.9168 261.6612 -113489.8347 1393.0710 0.9449 0.0000 34841.4579 -53249.9178 305.2592 -88091.3757 -53073.2997 307.5642 -11806.9407 298.0487 457287.2043 -15.3298 -18.7449 SMD 1200 -9.54032 -12.793 5.56336 0 0 -68.5613 PRESSURE: 1200 -11514.3 -354.105 25.6813 -354.105 -11795.6 -37.6154 23.2968 -23.8396 -12812.8 GPRESSURE: 1200 889.097 -148.292 35.4746 -374.399 603.741 -13.4872 -71.5779 74.6009 -779.317 PRESSAVG: 1200 470.66 -157.125 -42.2471 -157.125 581.392 -1.30404 -44.8635 5.56656 -1072.29 GPRESSAVG: 1200 465.332 -156.596 -40.4397 -175.881 587.099 -4.65484 -44.645 -12.2583 -1069.02 ENERGY: 1200 6363.3507 12335.0623 5041.8495 275.1374 -113903.6998 1606.5052 0.5085 0.0000 35019.8788 -53261.4074 306.8224 -88281.2863 -53070.3957 307.0416 -12040.8871 237.8406 456495.8691 -6.7451 -5.5285 SMD 1300 -9.66684 -12.3031 5.73916 0 0 -129.982 PRESSURE: 1300 -11533.2 -219.282 -196.736 -219.282 -11459.4 -81.3483 -202.774 -73.4578 -13162.6 GPRESSURE: 1300 598.94 -117.485 -189.641 -160.794 691.41 9.91475 -288.036 -33.5125 -1148.7 PRESSAVG: 1300 508.507 -246.946 -20.0215 -246.946 666.766 -65.5382 -21.4006 -50.8014 -1096.01 GPRESSAVG: 1300 499.726 -250.745 -21.1355 -248.975 666.424 -66.4046 -27.1898 -32.5567 -1095.04 ENERGY: 1300 6387.1204 12255.9405 5038.6834 238.9602 -113452.8601 1214.4174 0.3660 0.0000 35094.8427 -53222.5294 307.4792 -88317.3721 -53035.7955 307.7018 -12051.7598 47.2180 456933.1819 26.4202 23.7049 SMD 1400 -9.54409 -12.1343 5.50532 0 0 -49.0934 PRESSURE: 1400 -11545.8 -89.9505 -461.67 -89.9505 -11107.7 139.06 -464.847 131.562 -12971.3 GPRESSURE: 1400 1046.06 75.0111 -386.884 52.1207 1023.08 19.9152 -207.232 186.394 -762.969 PRESSAVG: 1400 529.294 -108.719 -91.3354 -108.719 569.318 10.1805 -97.4414 11.3232 -1132.76 GPRESSAVG: 1400 536.319 -102.505 -88.8074 -105.509 573.313 12.3496 -87.4379 -2.33444 -1138.64 ENERGY: 1400 6339.8288 12253.8258 5009.8681 255.8343 -113623.7098 1361.9449 0.7169 0.0000 35207.1274 -53194.5636 308.4630 -88401.6910 -53016.3225 308.9408 -11874.9628 435.3891 456177.5308 -11.3834 -9.6695 SMD 1500 -9.44407 -12.7362 5.28788 -0 0 26.0962 PRESSURE: 1500 -11893.5 -200.863 25.5619 -200.863 -11203.1 112.931 19.7543 108.441 -13401.3 GPRESSURE: 1500 359.032 27.7976 160.828 -122.001 670.387 15.4471 156.588 29.6322 -1225.17 PRESSAVG: 1500 559.677 -198.921 -90.5188 -198.921 527.014 186.441 -91.6661 181.469 -1120.74 GPRESSAVG: 1500 557.848 -205.739 -89.0137 -188.316 520.402 186.424 -93.996 192.762 -1112.34 ENERGY: 1500 6280.3704 12320.3753 5010.6132 259.4163 -113563.0889 1247.3556 0.8444 0.0000 35254.2925 -53189.8211 308.8762 -88444.1136 -52999.1519 308.5717 -12165.9949 -65.2496 456602.4853 -11.3503 -11.3625 SMD 1600 -9.79174 -13.3659 5.00055 0 0 125.567 PRESSURE: 1600 -11968.2 -256.2 -110.361 -256.2 -11452.8 259.051 -113.742 261.529 -13551.1 GPRESSURE: 1600 236.408 -97.574 -41.6062 -17.4386 549.642 159.686 8.59428 208.183 -1459.18 PRESSAVG: 1600 362.308 -116.145 63.5524 -116.145 706.241 39.9837 57.6479 39.9019 -1003.67 GPRESSAVG: 1600 367.047 -116.217 58.1293 -123.179 700.807 32.8491 48.2016 34.5716 -1004.68 ENERGY: 1600 6385.2701 12258.8190 5094.4887 258.4309 -113437.1251 1277.2918 0.6748 0.0000 34954.4912 -53207.6586 306.2495 -88162.1498 -53028.8399 308.4080 -12324.0365 -224.3771 457030.8222 21.6272 21.0585 SMD 1700 -10.0743 -13.0668 5.16202 0 0 69.1232 PRESSURE: 1700 -11818.8 -222.545 -232.223 -222.545 -11255.9 176.811 -233.131 179.014 -12656.1 GPRESSURE: 1700 629.962 -218.528 -55.6247 -29.0204 947.976 23.7594 -40.6604 213.302 -683.636 PRESSAVG: 1700 430.077 -103.082 -38.012 -103.082 623.531 107.127 -38.409 111.041 -1035.01 GPRESSAVG: 1700 425.15 -106.072 -43.1493 -108.22 631.192 106.62 -25.48 107.817 -1039 ENERGY: 1700 6367.4216 12178.2138 5074.0399 248.8988 -113576.1699 1379.4165 1.6511 0.0000 34994.0509 -53332.4773 306.5961 -88326.5282 -53150.5291 307.8044 -11910.2493 298.1006 457031.1033 6.1978 5.7807 SMD 1800 -10.0666 -12.7897 5.25054 0 0 38.025 PRESSURE: 1800 -12015.9 -329.415 38.1656 -329.415 -10963.2 274.349 43.138 274.195 -12294.1 GPRESSURE: 1800 263.847 -185.034 129.048 45.5579 1206.39 199.907 84.9981 204.456 -617.502 PRESSAVG: 1800 374.901 -147.621 -27.1471 -147.621 584.194 60.3206 -24.448 59.3022 -1045.94 GPRESSAVG: 1800 376.133 -148.148 -14.6901 -140.479 587.347 63.2894 -21.3776 65.4082 -1042.98 ENERGY: 1800 6277.0299 12182.3275 5077.4456 260.0100 -113780.8583 1536.3408 0.6648 0.0000 35213.7774 -53233.2623 308.5212 -88447.0397 -53052.0393 307.3924 -11757.7224 284.2445 456386.0930 -28.9481 -26.4993 SMD 1900 -10.0704 -12.9809 5.48435 0 0 -43.5448 PRESSURE: 1900 -11408.6 -244.814 84.638 -244.814 -12044.1 41.0089 84.2691 41.4412 -13225.5 GPRESSURE: 1900 588.018 -137.389 20.9908 -262.077 244.614 -27.2759 40.6484 -145.297 -1283.41 PRESSAVG: 1900 434.697 -111.331 -31.4743 -111.331 639.689 138.027 -29.5675 137.952 -1016.67 GPRESSAVG: 1900 435.613 -119.336 -26.7229 -105.239 633.339 146.531 -33.5323 128.029 -1016.82 ENERGY: 1900 6245.1259 12271.3136 5058.4240 228.7541 -113494.8668 1377.2526 0.8407 0.0000 35211.4350 -53101.7209 308.5007 -88313.1559 -52914.9917 308.2379 -12226.0417 -150.2578 457230.2254 19.2381 17.3780 SMD 2000 -10.1734 -13.023 5.49291 0 0 -46.8685 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2000 -11661.2 -153.461 20.8699 -153.461 -11660.9 -68.6662 24.689 -66.7913 -13097.1 GPRESSURE: 2000 580.378 -68.9164 25.0039 -182.812 649.955 -322.496 6.08884 -9.95293 -1098.56 PRESSAVG: 2000 516.747 -126.104 11.7549 -126.104 591.255 27.8225 15.103 28.2735 -1090.62 GPRESSAVG: 2000 515.875 -101.393 7.32118 -140.482 592.735 15.6981 -0.902833 34.2958 -1086.69 TIMING: 2000 CPU: 45.5781, 0.0225992/step Wall: 45.5781, 0.0225992/step, 37.6527 hours remaining, 174.109375 MB of memory 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 6309.0872 12393.2591 5041.8973 244.3362 -113631.5410 1370.6478 0.5588 0.0000 35106.2686 -53165.4862 307.5793 -88271.7547 -52991.2418 308.4689 -12139.7096 43.9244 456623.9774 5.7953 7.3070 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 -10.197 -12.947 5.21483 0 0 49.3889 PRESSURE: 2100 -12550.2 -168.01 -319.698 -168.01 -11513.6 358.859 -316.372 355.74 -13438.7 GPRESSURE: 2100 180.325 -156.977 -147.489 -115.518 552.078 -34.5019 -192.327 -17.2527 -1351.02 PRESSAVG: 2100 436.523 -95.2522 -24.419 -95.2522 692.978 82.7594 -20.7255 83.29 -1163.66 GPRESSAVG: 2100 431.837 -96.6622 -26.2298 -96.713 695.407 79.6532 -13.3171 87.4061 -1168.98 ENERGY: 2100 6371.5432 12256.2889 5089.1442 240.4984 -113450.4248 1197.6800 0.4422 0.0000 35114.5615 -53180.2664 307.6519 -88294.8279 -53002.3923 308.0225 -12500.8396 -206.2072 457626.5474 -11.3872 -13.9106 SMD 2200 -10.1811 -12.8689 5.20773 0 0 51.5084 PRESSURE: 2200 -12171.3 -280.165 -107.241 -280.165 -11910.2 589.22 -105.232 585.31 -13510.6 GPRESSURE: 2200 226.783 -227.969 -78.2157 -107.03 432.542 -46.6033 -57.7126 91.8093 -1277.19 PRESSAVG: 2200 423.83 -152.412 100.781 -152.412 681.781 59.1734 104.336 56.0695 -1053.07 GPRESSAVG: 2200 425.451 -156.629 99.5646 -161.921 687.453 63.6154 109.088 52.0015 -1060.06 ENERGY: 2200 6366.3378 12405.5485 5092.4060 262.9065 -113908.1134 1483.5559 0.8645 0.0000 35045.0384 -53251.4559 307.0428 -88296.4943 -53066.7838 308.7469 -12530.7172 -205.9542 457334.5008 17.5134 17.6142 SMD 2300 -10.5567 -13.205 5.51162 0 0 -54.4087 PRESSURE: 2300 -11601.4 -457.839 -55.7541 -457.839 -11435 436.416 -47.0102 439.801 -13124 GPRESSURE: 2300 680.335 -351.257 -26.1025 -345.027 747.192 50.6366 -3.95037 75.1569 -850.291 PRESSAVG: 2300 492.213 -66.3375 59.0531 -66.3375 628.85 162.054 64.43 161.782 -1157.42 GPRESSAVG: 2300 496.567 -72.3899 55.1498 -48.811 619.397 154.917 59.8301 160.06 -1148.31 ENERGY: 2300 6312.1669 12297.8477 5036.1136 242.4892 -113686.9206 1351.5743 1.3675 0.0000 35257.7293 -53187.6321 308.9063 -88445.3614 -52999.3196 308.2798 -12053.4495 192.4122 456812.1718 -12.1194 -10.7819 SMD 2400 -10.3756 -13.5683 5.46399 0 0 -38.2115 PRESSURE: 2400 -12101.2 270.161 161.258 270.161 -11749.9 86.3112 160.567 89.7501 -13564.2 GPRESSURE: 2400 207.199 -68.1367 93.6213 67.3041 321.13 -48.2781 142.463 27.0682 -1570.21 PRESSAVG: 2400 673.258 -114.993 -14.4474 -114.993 570.835 2.50042 -11.27 6.09514 -1109.15 GPRESSAVG: 2400 666.609 -115.156 -12.7958 -113.889 575.02 10.6838 -4.53912 6.80567 -1110.6 ENERGY: 2400 6340.1548 12254.6334 5028.0669 252.7269 -113643.8567 1332.8991 0.9088 0.0000 35242.2899 -53192.1768 308.7710 -88434.4666 -53012.3420 308.6915 -12471.7426 -347.2926 456568.4035 44.9795 43.6754 SMD 2500 -10.0857 -13.7567 5.59513 0 0 -84.114 PRESSURE: 2500 -11487 -109.883 -7.99555 -109.883 -11536.2 23.6683 -12.9209 30.3588 -12879.5 GPRESSURE: 2500 561.568 -246.865 -192.433 -194.682 561.792 -23.2985 -6.34456 -11.1874 -885.035 PRESSAVG: 2500 582.728 -84.2453 31.3157 -84.2453 654.293 -5.92642 26.086 -3.90391 -1198.82 GPRESSAVG: 2500 584.565 -94.2235 37.5185 -73.4915 657.544 -5.44332 27.2109 -2.02608 -1201.93 ENERGY: 2500 6279.0431 12240.7747 5035.9821 262.1902 -113556.6971 1297.0556 0.7713 0.0000 35222.8834 -53217.9967 308.6010 -88440.8801 -53032.2127 308.6273 -11967.5559 79.4418 456438.2182 12.7346 13.3943 SMD 2600 -10.4608 -13.224 5.57743 0 0 -78.3125 PRESSURE: 2600 -11148 -147.589 182.075 -147.589 -11864.6 223.132 181.225 223.668 -13313.6 GPRESSURE: 2600 1048.11 -284.087 165.026 -181.475 656.69 57.9146 180.399 92.7251 -1184.84 PRESSAVG: 2600 581.538 -58.9383 90.2885 -58.9383 636.733 52.5347 87.3459 54.9 -1221.11 GPRESSAVG: 2600 581.568 -41.7761 81.9833 -66.4583 635.662 59.1991 82.5563 51.4427 -1210.28 ENERGY: 2600 6319.5793 12207.8962 5012.0631 225.3410 -113782.7529 1488.9597 0.9660 0.0000 35393.1489 -53134.7986 310.0928 -88527.9474 -52947.4519 309.0188 -12108.7355 173.3200 456085.6673 -0.9479 2.3170 SMD 2700 -10.7711 -12.6718 5.52212 0 0 -59.4448 PRESSURE: 2700 -11648.7 -48.1168 -151.954 -48.1168 -11915.2 205.356 -153.253 209.271 -13127.8 GPRESSURE: 2700 478.644 108.422 -41.481 43.3475 227.571 -1.31588 -44.1356 78.8985 -1229.21 PRESSAVG: 2700 688.703 20.0744 47.0045 20.0744 540.336 70.5475 48.9022 73.4777 -1245.89 GPRESSAVG: 2700 688.109 31.7827 48.8095 7.05132 533.194 71.0555 44.3733 67.0193 -1250.84 ENERGY: 2700 6308.0787 12253.9265 5052.3310 254.5927 -113467.6714 1400.1640 1.7267 0.0000 34952.7233 -53244.1285 306.2340 -88196.8518 -53067.5414 308.4168 -12230.5643 -174.3327 457092.0712 -5.6173 -9.8468 SMD 2800 -10.7053 -12.7168 5.64043 0 0 -100.893 PRESSURE: 2800 -11550.5 -127.44 -233.237 -127.44 -11554.8 22.9222 -241.11 24.474 -13544 GPRESSURE: 2800 643.762 -43.5531 -201.961 -75.9957 808.257 16.2673 -50.7245 -56.4756 -1221.12 PRESSAVG: 2800 596.98 -27.026 -52.0142 -27.026 573.754 -32.4688 -57.6514 -31.6695 -1130.81 GPRESSAVG: 2800 592.659 -38.6288 -54.6202 -10.9943 575.434 -34.5769 -49.5045 -27.9336 -1126.08 ENERGY: 2800 6284.1466 12254.2348 5083.3177 243.9613 -113818.4307 1620.6683 1.0075 0.0000 35039.9117 -53291.1826 306.9979 -88331.0944 -53104.4818 307.8238 -12216.4118 76.9678 456279.9374 13.3081 14.0032 SMD 2900 -10.3108 -12.8089 5.35586 0 0 -2.3831 PRESSURE: 2900 -11245.1 567.284 192.011 567.284 -11625.8 262.754 186.253 272.602 -13073.1 GPRESSURE: 2900 865.845 256.414 157.61 293.166 637.278 70.0015 370.622 204.611 -929.512 PRESSAVG: 2900 629.173 43.8764 22.3562 43.8764 470.497 100.443 15.1568 107.492 -1109.82 GPRESSAVG: 2900 629.892 47.1778 28.6149 28.6918 478.028 94.0944 9.88897 115.658 -1110.89 ENERGY: 2900 6389.4621 12069.2296 5055.7904 242.1523 -113576.5105 1527.3788 1.0545 0.0000 34980.3987 -53311.0439 306.4765 -88291.4426 -53133.0688 307.5581 -11981.3389 191.2035 456286.3738 -3.3840 -0.9916 SMD 3000 -10.0268 -12.6739 5.21918 0 0 44.7519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3000 -11496.6 77.8398 -70.1493 77.8398 -11458.1 377.102 -76.0044 379.056 -12410.5 GPRESSURE: 3000 590.656 125.768 172.213 211.399 717.195 385.801 -47.9582 317.92 -467.512 PRESSAVG: 3000 412.205 102.163 81.9466 102.163 539.133 86.2448 75.6937 94.1236 -1053.53 GPRESSAVG: 3000 414.472 98.9419 77.923 98.5233 536.389 92.2956 72.8334 98.2338 -1053.52 TIMING: 3000 CPU: 68.3334, 0.0227553/step Wall: 68.3334, 0.0227553/step, 37.9066 hours remaining, 174.109375 MB of memory 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 6333.3334 12175.5710 5030.0621 253.9170 -113823.4920 1636.1251 0.3278 0.0000 35048.5206 -53345.6351 307.0733 -88394.1557 -53161.5171 307.6778 -11788.3897 280.1131 457562.9391 -34.0647 -34.2208 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 -10.0091 -12.9445 5.55945 0 0 -73.8026 PRESSURE: 3100 -11544.2 118.25 -264.616 118.25 -11973.9 132.46 -266.445 137.825 -13385.6 GPRESSURE: 3100 465.759 122.884 -26.9153 133.794 248.977 102.737 11.275 229.203 -1473.08 PRESSAVG: 3100 507.308 102.278 137.226 102.278 575.549 114.571 133.434 116.667 -1054.88 GPRESSAVG: 3100 507.488 89.1392 137.245 109.162 578.111 116.326 138.933 118.778 -1051.64 ENERGY: 3100 6384.6576 12041.9831 5079.2716 262.8988 -113439.5789 1150.4220 0.7396 0.0000 35183.2320 -53336.3741 308.2536 -88519.6062 -53150.1093 307.9791 -12301.2436 -252.7803 457647.4538 9.3269 11.3206 SMD 3200 -9.92878 -12.9887 5.42255 0 0 -26.5917 PRESSURE: 3200 -11766.7 97.9855 -246.209 97.9855 -11157.8 141.342 -247.026 154.466 -13501.2 GPRESSURE: 3200 393.244 2.81338 -40.4989 63.5071 813.095 143.665 -172.805 59.9739 -1212.12 PRESSAVG: 3200 615.845 16.6116 52.0942 16.6116 599.815 78.4497 48.9496 85.3078 -1139.34 GPRESSAVG: 3200 625.149 34.9911 53.2375 15.9139 599.569 70.0359 48.8818 85.1519 -1148.32 ENERGY: 3200 6555.5133 12189.2216 5068.8499 248.5567 -113337.8549 1184.1866 1.5616 0.0000 34734.7094 -53355.2557 304.3239 -88089.9651 -53183.6414 307.0168 -12141.8721 -1.9264 457542.7668 25.4392 25.4659 SMD 3300 -9.88648 -12.9837 5.21858 0 0 43.9178 PRESSURE: 3300 -12164.4 24.8449 84.4321 24.8449 -11497.8 125.387 78.6145 136.405 -13752.1 GPRESSURE: 3300 261.204 -92.4968 22.9047 -126.584 639.673 78.6748 -113.054 88.0278 -1346.32 PRESSAVG: 3300 458.312 -86.7297 108.541 -86.7297 680.785 -9.1842 102.408 0.575725 -1137.32 GPRESSAVG: 3300 460.181 -96.8155 109.898 -87.3328 674.364 -4.23229 102.283 -9.5706 -1134.26 ENERGY: 3300 6328.7594 12203.6071 5115.9707 250.5309 -113150.6283 1044.9340 0.7421 0.0000 34830.9358 -53375.1483 305.1670 -88206.0841 -53186.7826 306.7683 -12471.4278 -148.4818 457285.2231 0.5919 0.0940 SMD 3400 -10.2819 -13.6303 5.26681 0 0 26.8154 PRESSURE: 3400 -12071.4 85.0728 139.709 85.0728 -11656.2 -358.771 133.008 -340.446 -13743.4 GPRESSURE: 3400 501.202 -35.6818 91.9967 29.8253 528.068 -270.281 278.075 -161.651 -1586.18 PRESSAVG: 3400 572.786 -9.95389 35.3973 -9.95389 518.175 12.8831 29.8492 27.2986 -1098.27 GPRESSAVG: 3400 568.901 -6.86055 35.601 -5.62454 521.635 4.46526 30.0916 35.6463 -1098.07 ENERGY: 3400 6299.2164 12169.9727 5114.5864 214.8883 -113373.6523 1207.8207 1.3251 0.0000 35029.1504 -53336.6924 306.9036 -88365.8428 -53151.4848 307.2141 -12490.3336 -185.6378 456911.1669 -2.4374 -2.5112 SMD 3500 -10.132 -13.2999 4.85774 0 0 168.578 PRESSURE: 3500 -11848.5 160.022 172.613 160.022 -11427 23.3542 172.678 40.2726 -13488.5 GPRESSURE: 3500 600.505 -48.3657 184.014 -26.9047 843.095 88.375 391.984 -18.2203 -1145.01 PRESSAVG: 3500 635.047 -22.8083 53.199 -22.8083 594.387 -73.625 47.5978 -53.3406 -1218.83 GPRESSAVG: 3500 627.658 -23.475 46.8533 -25.692 594.319 -64.7804 45.6838 -55.0673 -1217.79 ENERGY: 3500 6323.4568 12178.1032 5052.3080 237.2566 -113836.5831 1343.0770 0.7947 0.0000 35381.0920 -53320.4948 309.9871 -88701.5868 -53133.6423 308.0934 -12254.6559 99.5305 456015.4178 3.5341 1.3973 SMD 3600 -10.2538 -12.6712 5.25421 0 0 30.4989 PRESSURE: 3600 -11359 262.906 -383.22 262.906 -11341.7 -102.435 -383.711 -92.3459 -13613.5 GPRESSURE: 3600 707.981 31.0687 -126.362 -55.8659 883.002 -2.12661 66.9305 -135.091 -1239.41 PRESSAVG: 3600 551.411 -4.99783 55.4695 -4.99783 745.791 -44.6738 54.6721 -31.687 -1312.11 GPRESSAVG: 3600 550.863 -1.59522 61.8129 -0.331764 739.605 -46.0035 59.689 -44.0118 -1313.72 ENERGY: 3600 6347.1768 12140.8926 5022.8277 250.4477 -113366.3424 1185.5999 2.2875 0.0000 35063.0591 -53354.0510 307.2007 -88417.1101 -53169.7855 308.2151 -12104.7198 117.1899 456465.2789 -4.9684 -7.7508 SMD 3700 -10.1114 -12.4852 6.01813 0 0 -235.233 PRESSURE: 3700 -11634.2 287.735 -583.665 287.735 -11608.1 -51.5059 -585.454 -44.1159 -13656.6 GPRESSURE: 3700 396.22 -93.7485 -305.822 43.9328 775.713 -31.0424 -135.965 -9.08301 -1460.26 PRESSAVG: 3700 590.866 -5.74387 -29.1152 -5.74387 628.154 -38.5442 -29.0766 -32.5044 -1252.52 GPRESSAVG: 3700 590.915 0.877733 -33.9874 -15.574 640.687 -41.9219 -29.4396 -20.969 -1253.43 ENERGY: 3700 6368.3824 12267.6418 5022.9487 248.8483 -113742.6912 1310.5682 2.2519 0.0000 35215.7417 -53306.3082 308.5384 -88522.0499 -53122.5087 307.9006 -12299.6501 -96.1095 455398.4266 -11.1674 -7.2755 SMD 3800 -9.47026 -13.1398 5.55573 0 0 -74.9432 PRESSURE: 3800 -11786.4 119.876 12.01 119.876 -11611.4 109.84 2.88412 116.102 -13053 GPRESSURE: 3800 490.982 -2.32865 -171.597 148.671 790.121 79.989 107.028 37.0912 -778.606 PRESSAVG: 3800 528.647 55.5259 21.3964 55.5259 745.565 19.5987 15.9946 24.5905 -1262.92 GPRESSAVG: 3800 527.875 45.8093 16.3969 58.7888 742.918 19.94 14.8598 21.879 -1259.48 ENERGY: 3800 6340.3622 12086.9837 5089.4753 234.4661 -113734.1600 1265.0022 1.1578 0.0000 35374.2278 -53342.4850 309.9270 -88716.7128 -53149.1818 308.2892 -12150.2831 167.4991 455614.4455 3.7630 3.7705 SMD 3900 -9.39954 -12.4594 5.22387 -0 0 39.9971 PRESSURE: 3900 -11512.3 140.745 101.74 140.745 -11036.6 -58.5901 88.0437 -60.0595 -13282 GPRESSURE: 3900 759.077 -172.112 230.026 -24.1561 1153.52 -28.8561 -152.619 71.7321 -851.762 PRESSAVG: 3900 491.722 -14.4437 55.0781 -14.4437 551.647 31.7825 45.9988 35.7959 -1124.3 GPRESSAVG: 3900 501.201 -16.9597 63.7882 -15.9985 556.954 32.9266 43.2687 32.4184 -1128.82 ENERGY: 3900 6393.4557 12194.2955 5057.4152 238.4786 -113640.0983 1295.5654 1.1098 0.0000 35146.6870 -53313.0911 307.9334 -88459.7781 -53126.9936 308.1967 -11943.6141 353.6117 455347.6956 -26.9766 -23.5537 SMD 4000 -9.78907 -11.5362 5.65315 0 0 -109.481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 4000 -11702.7 149.904 -82.6566 149.904 -11626.9 344.124 -87.2999 341.518 -13365.6 GPRESSURE: 4000 515.063 64.5053 -104.183 21.0189 725.538 211.539 -131.449 255.843 -1013.2 PRESSAVG: 4000 576.255 -10.8487 49.2913 -10.8487 629.887 32.554 39.1593 34.2438 -1192.97 GPRESSAVG: 4000 580.592 -17.1713 41.0481 -13.7629 620.11 26.9136 37.6506 29.1083 -1186.31 TIMING: 4000 CPU: 92.23, 0.0238966/step Wall: 92.23, 0.0238966/step, 39.8011 hours remaining, 174.109375 MB of memory 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 6415.0759 12163.0235 5074.5664 236.3519 -113607.8315 1311.2555 0.8592 0.0000 35035.3067 -53371.3925 306.9576 -88406.6991 -53187.4989 308.2253 -12231.7366 75.8018 454713.8823 4.3896 4.7957 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 -9.55736 -11.7886 5.89056 0 0 -192.303 PRESSURE: 4100 -11535 -114.239 99.0255 -114.239 -12188.9 46.9962 102.238 57.7072 -13806.3 GPRESSURE: 4100 513.069 -173.178 215.682 -109.757 307.49 -3.07011 39.5784 -167.064 -1702.83 PRESSAVG: 4100 666.16 -54.5026 22.6665 -54.5026 579.787 -53.7892 23.0585 -49.7218 -1216.85 GPRESSAVG: 4100 652.411 -52.7323 35.0531 -49.3608 584.921 -58.5525 22.2783 -35.925 -1219.52 ENERGY: 4100 6310.5491 12240.4731 5075.1417 247.6878 -113313.8422 1138.8236 0.6766 0.0000 34902.2808 -53398.2095 305.7921 -88300.4902 -53211.9091 306.6451 -12510.0596 -294.0904 456121.1085 9.6998 5.9364 SMD 4200 -9.47132 -12.2502 5.63877 0 0 -105.18 PRESSURE: 4200 -11592.8 122.726 -8.51982 122.726 -11629.9 216.414 -6.87251 214.317 -13521.9 GPRESSURE: 4200 737.273 31.5188 39.0903 98.0738 410.342 235.913 59.3729 231.351 -1560.77 PRESSAVG: 4200 757.541 -63.398 183.11 -63.398 519.534 -63.7065 184.8 -59.2797 -1182.72 GPRESSAVG: 4200 760.69 -45.7119 180.034 -52.5503 509.932 -46.3615 184.498 -62.7014 -1179.43 ENERGY: 4200 6349.4738 12186.8862 5027.9185 235.6563 -113437.5647 1121.2657 0.2352 0.0000 35079.3731 -53436.7561 307.3436 -88516.1292 -53248.5374 307.6301 -12248.2069 -137.7188 455552.9726 31.4528 30.3985 LDB: ============= START OF LOAD BALANCING ============== 105.533 LDB: ============== END OF LOAD BALANCING =============== 105.533 SMD 4300 -9.13401 -12.4697 5.46072 0 0 -43.6729 PRESSURE: 4300 -11207.7 -433.021 -106.809 -433.021 -11084.4 82.3797 -97.6001 79.6252 -12843.7 GPRESSURE: 4300 1204.85 -201.612 -98.9326 -355.407 972.437 97.6305 -41.3041 -80.1528 -592.757 PRESSAVG: 4300 733.507 -118.41 171.225 -118.41 541.915 20.8676 177.283 20.4864 -1322.98 GPRESSAVG: 4300 739.292 -121.986 160.565 -122.028 534.475 19.6608 175.171 19.0544 -1324.92 ENERGY: 4300 6357.8392 12171.3419 5091.7304 224.5842 -113772.0921 1517.3955 0.4698 0.0000 35002.6817 -53406.0495 306.6717 -88408.7311 -53223.1866 308.4043 -11711.9394 528.1775 455914.5119 -15.8533 -17.0516 LDB: ============= START OF LOAD BALANCING ============== 107.787 LDB: TIME 107.788 LOAD: AVG 1.54857 MAX 1.60592 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27342 LDB: TIME 107.789 LOAD: AVG 1.54857 MAX 1.60592 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27342 LDB: ============== END OF LOAD BALANCING =============== 107.79 SMD 4400 -9.42281 -12.6233 5.21038 -0 0 42.9439 PRESSURE: 4400 -11471.9 -97.1745 175.687 -97.1745 -11626.8 283.354 192.869 282.315 -13409.1 GPRESSURE: 4400 934.442 -31.4767 -2.36047 -23.6147 652.129 265.265 185.173 172.018 -1046.82 PRESSAVG: 4400 658.703 -114.74 61.8551 -114.74 481.854 74.2958 78.7914 72.719 -1179.45 GPRESSAVG: 4400 651.985 -124.976 67.4007 -116.455 490.566 60.9924 83.2684 83.5044 -1186.75 ENERGY: 4400 6320.2621 12104.8236 5104.1321 249.9768 -113816.1556 1384.4165 1.4907 0.0000 35251.3265 -53399.7274 308.8502 -88651.0539 -53213.0036 307.5826 -12169.2443 179.9167 455727.4670 -12.9642 -14.7336 SMD 4500 -9.9683 -13.1135 5.45277 0 0 -41.6059 PRESSURE: 4500 -11915.2 -317.15 308.177 -317.15 -11766.4 63.4639 322.729 68.2781 -14104.3 GPRESSURE: 4500 356.214 -218.059 258.56 -35.9963 370.006 -25.6115 152.697 43.8208 -1766.18 PRESSAVG: 4500 743.033 -65.1679 96.8496 -65.1679 636.902 98.1566 111.833 97.5112 -1325.4 GPRESSAVG: 4500 735.65 -50.6996 96.7432 -67.7169 640.151 96.297 115.306 81.7326 -1319.07 ENERGY: 4500 6344.4246 12173.1979 5070.2297 249.0799 -113728.1604 1330.6502 1.0292 0.0000 35141.6709 -53417.8780 307.8895 -88559.5489 -53231.1425 308.1888 -12595.2824 -346.6520 455663.3916 18.1800 18.9107 SMD 4600 -10.1062 -12.9792 5.31875 0 0 4.60433 PRESSURE: 4600 -11291.1 -349.265 -64.5833 -349.265 -11146 521.026 -59.8668 524.124 -13226.2 GPRESSURE: 4600 905.539 -240.324 -47.1886 -168.698 863.458 234.055 -266.146 293.561 -1079.85 PRESSAVG: 4600 688.023 -66.3803 28.4002 -66.3803 603.161 89.4056 40.364 97.4814 -1252.32 GPRESSAVG: 4600 701.924 -76.0243 36.6024 -59.5534 594.536 95.2494 32.5563 98.2939 -1248.56 ENERGY: 4600 6320.0241 12301.4262 5086.3678 246.4880 -113426.0062 1126.6668 0.9778 0.0000 34871.4356 -53472.6199 305.5218 -88344.0555 -53281.8177 307.8403 -11887.7881 229.7144 455658.6335 12.9564 15.9671 SMD 4700 -9.66029 -12.792 5.48998 0 0 -55.2296 PRESSURE: 4700 -11301.8 -399.376 -263.94 -399.376 -11247.9 143.306 -267.647 157.657 -13538 GPRESSURE: 4700 935.664 -112.818 -91.3769 -216.451 1036.6 -56.9555 -346.546 88.4796 -1214.32 PRESSAVG: 4700 570.959 -213.109 128.786 -213.109 573.907 -2.98379 130.09 7.13156 -1223.7 GPRESSAVG: 4700 563.312 -211.211 123.185 -217.942 587.919 5.02361 128.917 6.47615 -1222.36 ENERGY: 4700 6403.2113 12031.8276 5131.8596 241.1848 -113455.7584 1121.2438 1.4447 0.0000 35083.4530 -53441.5335 307.3794 -88524.9865 -53260.9807 307.3343 -12029.1958 252.6492 454745.9098 -26.2771 -23.7108 SMD 4800 -9.89017 -12.3696 5.69659 0 0 -127.352 PRESSURE: 4800 -11755.4 -543.03 -301.419 -543.03 -11536.2 108.06 -304.95 132.67 -14016 GPRESSURE: 4800 390.346 -269.084 -52.4263 -290.101 399.988 110.658 -19.3046 -0.960786 -1838.21 PRESSAVG: 4800 546.865 -296.291 -25.138 -296.291 653.1 -35.716 -30.2614 -15.7777 -1234.31 GPRESSAVG: 4800 550.398 -295.399 -22.2578 -295.082 653.647 -42.5519 -28.293 -5.00813 -1241.82 ENERGY: 4800 6373.0634 12278.4455 5064.7214 247.1057 -113712.8771 1192.0532 1.7494 0.0000 35165.4013 -53390.3371 308.0974 -88555.7384 -53208.9183 307.6689 -12435.8813 -349.2926 455045.2401 -11.4477 -12.5903 SMD 4900 -9.89269 -11.8957 5.85915 0 0 -184.17 PRESSURE: 4900 -11193.4 -244.914 -432.09 -244.914 -11565.7 -165.338 -440.928 -152.997 -13131.1 GPRESSURE: 4900 1007.1 -48.4742 -260.206 28.1635 832.53 -124.524 -47.4853 -266.687 -1013.82 PRESSAVG: 4900 630.815 -178.305 -87.3984 -178.305 649.512 73.4191 -92.3773 89.938 -1264.3 GPRESSAVG: 4900 633.438 -186.649 -88.8265 -179.645 649.341 74.311 -88.5931 97.2484 -1274.18 ENERGY: 4900 6387.4368 12086.4077 5069.2954 258.7031 -113679.6534 1322.6067 1.1267 0.0000 35092.3398 -53461.7374 307.4573 -88554.0772 -53274.7752 308.2139 -11963.4159 275.2708 454689.2151 5.3407 2.8662 SMD 5000 -10.037 -11.9869 5.64906 0 0 -111.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 5000 -11961.4 -231.745 71.5221 -231.745 -11917.3 136.969 68.9515 148.475 -14105.9 GPRESSURE: 5000 307.31 -232.008 89.9145 -97.9874 690.38 -80.9274 -52.1117 43.7517 -1723.85 PRESSAVG: 5000 626.965 -161.388 95.3172 -161.388 549.655 28.157 91.9026 39.8714 -1272.08 GPRESSAVG: 5000 626.778 -163.55 87.51 -154.301 548.897 37.6298 82.8029 30.4595 -1263.68 TIMING: 5000 CPU: 114.912, 0.0226822/step Wall: 114.912, 0.0226822/step, 37.7722 hours remaining, 174.109375 MB of memory 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 6314.9817 12301.7239 5073.8355 241.4596 -113481.5431 1178.1691 1.3807 0.0000 34846.7513 -53523.2412 305.3056 -88369.9925 -53343.0818 306.9808 -12661.5227 -242.0539 455878.3793 -31.8214 -29.3355 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 -10.1033 -12.5499 5.35065 0 0 -8.2143 PRESSURE: 5100 -11654.8 -434.813 9.27422 -434.813 -11620.4 -314.662 3.27726 -303.829 -13140.5 GPRESSURE: 5100 620.685 -20.8246 53.0334 -243.927 762.021 -29.7241 119.929 -160.528 -819.42 PRESSAVG: 5100 674.14 -55.3345 144.434 -55.3345 591.281 15.9004 140.832 24.6148 -1217.05 GPRESSAVG: 5100 675.71 -47.5432 159.933 -68.2767 580.222 11.9273 142.348 20.709 -1212.78 ENERGY: 5100 6303.3327 12197.0960 5090.3254 256.5063 -113802.1578 1459.6018 0.7167 0.0000 34894.5850 -53599.9938 305.7247 -88494.5788 -53416.5389 306.9094 -12138.5750 187.7618 455079.2041 16.1246 14.3852 SMD 5200 -10.1964 -13.4744 5.31929 0 0 2.3318 PRESSURE: 5200 -11062.2 -609.431 222.266 -609.431 -11633.5 -138.174 221.267 -128.829 -14180.4 GPRESSURE: 5200 937.837 -430.81 42.7351 -291.232 455.747 -46.864 61.9033 -24.0879 -1390.69 PRESSAVG: 5200 655.352 -204.775 80.4136 -204.775 643.44 -50.0148 77.2343 -44.1887 -1338.45 GPRESSAVG: 5200 651.685 -199.152 65.5638 -199.289 642.351 -47.9819 87.1642 -45.4897 -1337.09 ENERGY: 5200 6341.6635 12116.6953 5114.4640 237.3147 -113536.9441 1235.9485 0.5732 0.0000 34875.1609 -53615.1240 305.5545 -88490.2849 -53433.3465 306.8868 -12292.0304 0.9633 456035.4297 -13.2203 -14.3518 SMD 5300 -10.0347 -13.6986 4.94013 0 0 133.701 PRESSURE: 5300 -11459.4 -99.8734 92.5949 -99.8734 -11847.9 -205.136 97.0363 -200.866 -14260.5 GPRESSURE: 5300 721.917 -61.7766 49.1361 -87.3722 398.168 77.4829 -51.2735 -14.6098 -1752.43 PRESSAVG: 5300 828.408 -156.414 228.688 -156.414 632.826 -97.8507 230.229 -87.8578 -1453.14 GPRESSAVG: 5300 835.233 -160.25 240.905 -160.498 641.216 -104.934 231.805 -80.4638 -1455.23 ENERGY: 5300 6389.6914 12176.7818 5108.0078 236.1035 -113836.2468 1378.0234 0.7918 0.0000 34865.5629 -53681.2842 305.4704 -88546.8471 -53498.1092 306.1797 -12522.6081 -210.7809 455889.2118 2.6986 7.0732 SMD 5400 -10.1658 -13.6502 5.0921 0 0 80.56 PRESSURE: 5400 -11021.6 -486.755 -130.435 -486.755 -11912 -89.0287 -125.158 -84.4971 -13662.5 GPRESSURE: 5400 1014.92 -325.428 63.1685 -533.189 554.643 65.4958 140.476 -54.1566 -1245.07 PRESSAVG: 5400 867.428 -208.053 100.144 -208.053 661.426 -79.806 103.696 -79.1475 -1467.16 GPRESSAVG: 5400 864.844 -218.22 94.7047 -201.888 657.972 -67.8436 98.7449 -84.5891 -1462.2 ENERGY: 5400 6319.6920 12101.7809 5078.9897 257.3047 -113759.0696 1388.0908 0.9349 0.0000 34898.0649 -53714.2117 305.7551 -88612.2766 -53524.7446 306.0251 -12198.7032 108.1633 455674.0987 20.5638 20.2065 SMD 5500 -10.2387 -13.2186 5.39352 0 0 -24.4991 PRESSURE: 5500 -11548.8 -458.531 -135.067 -458.531 -11692.7 173.398 -128.822 178.539 -13644 GPRESSURE: 5500 725.422 -259.103 78.7532 -243.355 698.385 157.838 18.4798 130.905 -1314.4 PRESSAVG: 5500 809.954 -198.894 63.8831 -198.894 524.29 -76.0331 68.47 -69.9282 -1270.87 GPRESSAVG: 5500 801.245 -189.589 56.7282 -208.376 530.568 -82.1955 69.3523 -70.0467 -1271.36 ENERGY: 5500 6415.0770 12189.1464 5085.7598 240.2853 -113577.6786 1216.9187 0.7308 0.0000 34836.6456 -53593.1150 305.2170 -88429.7607 -53412.8901 306.4545 -12295.1941 36.4698 456065.9338 21.1248 20.1502 SMD 5600 -10.0189 -12.9434 5.70469 0 0 -132.945 PRESSURE: 5600 -11472.6 -332.184 270.223 -332.184 -11578 -19.1564 279.758 -5.49031 -13277.9 GPRESSURE: 5600 1079.57 -226.218 283.785 -310.663 672.359 53.5663 154.214 104.648 -1071.67 PRESSAVG: 5600 746.933 -181.651 149.031 -181.651 501.066 -91.3012 154.575 -81.8321 -1351.88 GPRESSAVG: 5600 748.446 -180.673 150.034 -170.265 498.387 -87.0205 151.419 -83.6513 -1363.39 ENERGY: 5600 6427.9498 12191.7900 5106.8619 257.1925 -113896.0325 1448.5130 0.7717 0.0000 34989.5697 -53473.3839 306.5568 -88462.9536 -53289.6862 306.6900 -12109.4846 226.7520 455571.8705 -34.6269 -38.8518 SMD 5700 -9.53386 -12.4081 5.27363 -0 0 16.4544 PRESSURE: 5700 -11486.6 -44.9207 -84.1786 -44.9207 -11804.2 -86.5695 -83.6862 -65.805 -13359.7 GPRESSURE: 5700 775.672 -123.696 10.134 -172.854 346.42 -18.7776 64.2353 42.8416 -1133.28 PRESSAVG: 5700 811.196 -116.592 52.9928 -116.592 482.377 -45.3752 58.0092 -27.807 -1226.77 GPRESSAVG: 5700 807.338 -104.043 61.9514 -124.888 475.697 -56.6408 52.6386 -18.1948 -1222.38 ENERGY: 5700 6346.7426 12299.1998 5059.6746 261.2005 -113698.9199 1251.8811 1.3402 0.0000 34965.8911 -53512.9900 306.3494 -88478.8811 -53329.7225 307.7181 -12216.8241 -3.7293 455029.7179 22.2677 20.2171 SMD 5800 -9.42528 -12.3773 5.1285 -0 0 66.5259 PRESSURE: 5800 -11409.1 -375.105 -97.7461 -375.105 -11899.3 -129.838 -93.349 -115.489 -13920.4 GPRESSURE: 5800 658.893 -278.801 115.133 -403.465 522.531 68.1704 109.905 -71.1329 -1426.24 PRESSAVG: 5800 842.697 -166.296 26.1629 -166.296 448.507 -153.453 26.6215 -138.331 -1312.07 GPRESSAVG: 5800 843.214 -185.54 27.99 -157.408 458.549 -147.859 30.7023 -146.283 -1305.33 ENERGY: 5800 6410.1058 12197.7264 5046.4347 228.5774 -113640.7523 1222.7455 1.3941 0.0000 35005.5309 -53528.2375 306.6967 -88533.7684 -53340.3794 306.6274 -12409.5974 -81.6052 455752.0213 -6.9555 -1.1886 SMD 5900 -9.77605 -12.8103 5.07053 0 0 86.3163 PRESSURE: 5900 -11443.4 74.0807 265.082 74.0807 -11989.6 -195.137 267.293 -170.542 -13498.2 GPRESSURE: 5900 784.402 22.289 234.003 -63.1465 620.907 -57.3987 233.141 -84.2707 -1149.35 PRESSAVG: 5900 738.566 -149.263 112.367 -149.263 637.042 -38.3804 115.31 -17.0208 -1266.67 GPRESSAVG: 5900 738.321 -159.31 113.353 -148.418 641.905 -40.6048 119.997 -16.0419 -1269.33 ENERGY: 5900 6388.7858 12260.4463 5123.8381 274.6103 -113972.3839 1356.9563 1.6543 0.0000 35071.6153 -53494.4776 307.2757 -88566.0929 -53306.8421 307.3661 -12310.4285 85.3195 454995.6538 36.3140 36.9668 SMD 6000 -10.5452 -12.6788 5.50108 0 0 -63.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 6000 -10995.1 -235.674 136.035 -235.674 -11387.8 -315.453 141.789 -286.006 -12764.5 GPRESSURE: 6000 1241.34 -119.743 177.18 -171.543 836.828 -180.697 170.984 -192.311 -758.041 PRESSAVG: 6000 767.637 -104.925 67.1489 -104.925 499.031 85.0994 71.3723 113.98 -1334 GPRESSAVG: 6000 769.634 -96.8077 59.6658 -104.396 496.489 86.3735 72.1786 108.299 -1336.15 TIMING: 6000 CPU: 137.635, 0.0227231/step Wall: 137.635, 0.0227231/step, 37.834 hours remaining, 174.109375 MB of memory 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 6236.5428 12246.5727 5084.7774 251.7858 -113752.4493 1419.1664 2.5957 0.0000 35116.8784 -53394.1302 307.6722 -88511.0086 -53208.3288 307.4917 -11715.7993 440.0432 455564.6286 -22.4435 -23.3423 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 -10.6822 -12.7309 5.75116 0 0 -150.826 PRESSURE: 6100 -11545.4 -185.769 71.4883 -185.769 -11272.1 11.9894 79.1174 21.4701 -13305.3 GPRESSURE: 6100 753.272 -71.7279 146.526 -10.0437 390.328 66.3998 117.116 103.625 -1264.97 PRESSAVG: 6100 809.647 -131.415 145.906 -131.415 489.402 -12.0737 153.205 6.90001 -1385.77 GPRESSAVG: 6100 805.4 -123.629 146.099 -137.946 479.706 -6.87438 156.097 14.6369 -1385.16 ENERGY: 6100 6218.0037 12224.7883 5074.7232 253.4652 -113454.7952 1175.2659 1.7533 0.0000 35020.4182 -53486.3774 306.8271 -88506.7956 -53292.2560 307.7753 -12040.9504 -40.4570 455888.9768 -28.9059 -33.3512 SMD 6200 -10.3375 -13.0169 5.3901 0 0 -25.7435 PRESSURE: 6200 -11462.7 -559.086 -216.842 -559.086 -11332 -24.1933 -202.299 -28.2562 -14014.7 GPRESSURE: 6200 608.679 -192.502 -182.168 -270.19 704.707 -101.219 -175.144 54.2612 -1659.52 PRESSAVG: 6200 793.594 -87.4677 -20.0053 -87.4677 529.751 -70.8824 -9.23985 -72.8919 -1304.91 GPRESSAVG: 6200 801.465 -90.3976 -19.3439 -85.3615 530.226 -75.2092 -11.268 -74.5239 -1303.57 ENERGY: 6200 6291.4152 12118.4136 5095.5035 257.5492 -113817.8038 1320.3037 3.0137 0.0000 35264.6599 -53466.9451 308.9670 -88731.6050 -53285.8808 307.6585 -12269.7809 -115.3773 455796.7964 6.1447 9.3731 SMD 6300 -10.0028 -13.5187 5.31789 0 0 -1.00505 PRESSURE: 6300 -11324.6 -106.284 -179.438 -106.284 -11642.4 45.9226 -169.859 53.0005 -13113.3 GPRESSURE: 6300 686.757 -5.34624 20.0098 135.462 891.558 0.220225 -245.221 -60.05 -1244.07 PRESSAVG: 6300 783.916 -53.2049 3.72582 -53.2049 559.844 51.1885 14.749 51.3785 -1318.35 GPRESSAVG: 6300 782.467 -50.4191 5.40317 -63.8099 571.991 51.589 13.8045 51.3588 -1324.1 ENERGY: 6300 6330.3574 12128.3830 5052.3866 253.5969 -113762.3244 1359.7049 1.4821 0.0000 35208.9333 -53427.4804 308.4788 -88636.4136 -53239.4981 308.3501 -12026.7832 111.4142 455901.4905 8.4703 10.1187 SMD 6400 -10.2522 -13.4817 5.43326 0 0 -41.4296 PRESSURE: 6400 -11018.5 -426.224 21.2403 -426.224 -11644.8 107.38 27.8207 108.412 -13315 GPRESSURE: 6400 1056.34 -212.982 -4.26195 -185.64 855.144 -119.418 -66.1653 85.1771 -1132.61 PRESSAVG: 6400 849.501 -93.3036 84.3758 -93.3036 508.45 67.1178 96.041 74.2476 -1319.85 GPRESSAVG: 6400 849.221 -102.858 84.4346 -88.3061 503.063 65.1368 96.3701 73.4654 -1309.92 ENERGY: 6400 6410.8114 12072.6978 5121.7086 259.2818 -113887.8099 1491.8475 0.5708 0.0000 35101.2595 -53429.6324 307.5354 -88530.8919 -53246.9152 307.6815 -11992.7347 259.6252 455562.2687 12.7009 14.1200 SMD 6500 -10.3047 -13.3704 5.33673 0 0 -8.24351 PRESSURE: 6500 -11057.7 -61.3878 -141.589 -61.3878 -11976.7 -29.8493 -127.275 -29.0337 -13301.2 GPRESSURE: 6500 1215.78 33.0753 -74.7454 58.2025 646.527 -220.839 -251.106 -32.0255 -1017.31 PRESSAVG: 6500 805.371 -74.0731 13.2991 -74.0731 531.508 56.5838 24.0044 57.2258 -1370.59 GPRESSAVG: 6500 806.124 -65.4024 13.903 -68.3044 537.08 57.7117 31.695 60.0524 -1374.08 ENERGY: 6500 6322.3657 12251.5461 5106.9050 250.7376 -113819.5951 1284.6359 1.4175 0.0000 35128.2572 -53473.7303 307.7719 -88601.9875 -53285.2279 307.9840 -12111.8390 281.6657 455420.4550 -11.2380 -10.2914 SMD 6600 -10.1103 -13.0686 5.73098 0 0 -145.551 PRESSURE: 6600 -11150.6 -24.7786 205.563 -24.7786 -12080.1 -113.226 218.443 -114.485 -13522.2 GPRESSURE: 6600 927.223 24.7437 175.143 -10.2365 436.449 -120.664 126.325 -91.7934 -1298.95 PRESSAVG: 6600 853.988 30.1035 10.5151 30.1035 384.369 34.9113 24.2093 33.1117 -1185.89 GPRESSAVG: 6600 857.794 22.1182 9.76998 18.5703 382.643 28.1041 23.4983 35.8857 -1190.82 ENERGY: 6600 6403.0601 12207.7035 5070.6146 255.1394 -113930.3564 1304.9906 0.6102 0.0000 35076.8566 -53611.3814 307.3216 -88688.2380 -53424.3560 307.2664 -12250.9495 21.5734 456113.6018 17.4902 16.5373 SMD 6700 -10.0877 -12.6356 5.87692 0 0 -196.599 PRESSURE: 6700 -11611.9 65.3969 -81.7008 65.3969 -12091.2 38.1861 -77.9926 31.571 -13292.8 GPRESSURE: 6700 693.565 66.9357 45.868 -28.3353 628.582 -40.6246 -27.1318 23.1591 -1285.61 PRESSAVG: 6700 595.086 -14.3603 85.1285 -14.3603 589.193 -15.5014 95.6866 -15.8562 -1200.61 GPRESSAVG: 6700 589.595 -12.9438 84.8487 0.300105 588.301 -9.39968 92.4325 -14.8993 -1196.24 ENERGY: 6700 6350.6680 12209.5224 5130.5542 242.9999 -114094.0888 1543.7684 0.4860 0.0000 34916.5245 -53699.5654 305.9169 -88616.0899 -53519.4323 307.3924 -12331.9603 12.1774 456320.7992 -5.4446 -6.1149 SMD 6800 -10.1621 -12.0674 5.37045 0 0 -20.9994 PRESSURE: 6800 -11402.7 -259.629 -279.425 -259.629 -12101.6 65.4298 -273.296 60.3888 -13512.1 GPRESSURE: 6800 588.245 -262.681 -126.072 -86.7569 375.332 -83.081 -148.59 5.89167 -1618.19 PRESSAVG: 6800 735.651 -50.8693 4.13185 -50.8693 550.267 -36.5505 7.93386 -42.7849 -1262.3 GPRESSAVG: 6800 736.256 -53.0622 -2.47421 -48.0619 546.335 -43.3862 2.86502 -48.6166 -1263.7 ENERGY: 6800 6362.1263 12260.5479 5065.8649 239.8852 -113665.8464 1229.3629 0.3748 0.0000 34955.5514 -53552.1329 306.2588 -88507.6843 -53377.5893 307.1429 -12338.7931 -218.2044 456665.3753 7.8726 6.2958 SMD 6900 -10.6416 -12.2934 5.36231 0 0 -18.5192 PRESSURE: 6900 -11592.2 -204.355 26.0134 -204.355 -12102.1 491.298 31.782 497.438 -13021 GPRESSURE: 6900 669.131 -302.232 15.6549 -144.534 531.762 137.175 174.951 361.465 -1103.14 PRESSAVG: 6900 703.23 -39.9369 -45.5876 -39.9369 492.051 107.358 -39.647 106.126 -1140.51 GPRESSAVG: 6900 705.608 -28.739 -29.1756 -41.3401 491.395 108.126 -52.2481 113.868 -1144.18 ENERGY: 6900 6416.1426 12153.2634 5071.8761 250.1846 -113727.4670 1379.6495 0.8048 0.0000 34871.1856 -53584.3604 305.5196 -88455.5460 -53407.2869 307.8126 -12238.4630 32.5857 456144.1570 18.2562 17.6069 SMD 7000 -10.3288 -12.8488 5.55724 0 0 -86.5835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 7000 -11988.2 222.308 -306.331 222.308 -11914.1 175.963 -296.503 194.553 -13549.5 GPRESSURE: 7000 195.569 -90.754 -93.0774 129.755 530.512 85.7074 -48.6048 98.588 -1497.16 PRESSAVG: 7000 455.396 -27.2093 -22.6957 -27.2093 596.651 146.054 -16.3339 157.634 -1136.99 GPRESSAVG: 7000 453.73 -36.1774 -32.3378 -37.764 598.352 136.613 -0.00183403 165.852 -1131.83 TIMING: 7000 CPU: 160.571, 0.0229361/step Wall: 160.571, 0.0229361/step, 38.1822 hours remaining, 175.324219 MB of memory 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 6257.0884 12361.9771 5077.8943 241.6299 -113446.1741 1095.2592 1.5277 0.0000 34785.3821 -53625.4154 304.7679 -88410.7975 -53437.3761 306.3076 -12483.9392 -257.0277 457491.9708 -28.3136 -26.5816 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 -9.74337 -13.0837 5.1217 0 0 64.3721 PRESSURE: 7100 -11827.4 230.206 -330.535 230.206 -11872.8 220.078 -320.967 237.368 -12879.7 GPRESSURE: 7100 552.627 40.1349 -165.343 136.15 537.661 398.515 -194.517 251.504 -939.569 PRESSAVG: 7100 464.997 75.5711 21.6263 75.5711 624.345 59.2107 32.0464 77.9423 -1146.81 GPRESSAVG: 7100 466.478 87.4667 31.4226 79.899 627.932 73.4171 38.0485 63.2715 -1154.79 ENERGY: 7100 6355.4545 12100.1326 5082.6533 249.5064 -113855.2393 1440.5622 1.4742 0.0000 35033.2027 -53592.2533 306.9391 -88625.4560 -53410.7710 306.5159 -12193.3203 50.2396 457344.1974 -19.1568 -20.1268 SMD 7200 -9.38397 -13.0302 5.04531 -0 0 90.5641 PRESSURE: 7200 -11342.2 147.692 -96.0782 147.692 -11029.5 470.403 -91.5783 478.23 -13126.2 GPRESSURE: 7200 1041.6 -2.12375 -112.233 116.413 1193.75 465.193 13.5473 469.582 -788.73 PRESSAVG: 7200 574.991 85.2484 -43.3473 85.2484 647.992 160.51 -35.6281 171.522 -1165.49 GPRESSAVG: 7200 577.032 67.5761 -52.2937 80.8261 646.675 152.017 -42.9006 166.551 -1166.74 ENERGY: 7200 6446.5570 12187.8317 5060.7899 243.6256 -113895.6509 1566.8902 0.8868 0.0000 34900.6019 -53488.4678 305.7774 -88389.0697 -53312.2582 307.6985 -11832.6233 482.2039 455571.0124 19.1635 18.9881 SMD 7300 -9.72076 -12.9718 5.32538 0 0 -7.08133 PRESSURE: 7300 -11498.1 354.224 -58.5937 354.224 -11316.5 -201.549 -56.8401 -189.901 -13677.6 GPRESSURE: 7300 612.296 122.06 167.634 129.697 805.736 -150.55 141.057 -205.83 -1315.87 PRESSAVG: 7300 596.858 116.738 -80.7846 116.738 668.337 45.0655 -77.835 51.7259 -1320.95 GPRESSAVG: 7300 588.356 116.958 -83.2016 119.901 669.899 56.5179 -78.3979 60.4211 -1306.4 ENERGY: 7300 6348.7521 12222.7339 5109.4013 248.2117 -113610.0783 1264.7060 0.7404 0.0000 34908.9054 -53506.6275 305.8501 -88415.5329 -53321.3067 307.2150 -12164.0985 34.0555 456658.5364 -18.5847 -16.0482 SMD 7400 -9.97848 -12.5393 5.89997 0 0 -207.038 PRESSURE: 7400 -11353.5 349.225 -264.532 349.225 -11734.7 98.3139 -259.356 111.228 -13504.7 GPRESSURE: 7400 655.056 144.34 -43.5408 122.027 519.474 12.2649 -12.0963 5.17747 -1465.23 PRESSAVG: 7400 636.537 -5.75941 -38.2319 -5.75941 685.37 -16.6748 -35.3677 -2.08352 -1246.76 GPRESSAVG: 7400 635.307 3.1436 -35.522 -7.13374 678.735 -27.8654 -35.5449 -12.7595 -1251.87 ENERGY: 7400 6329.2007 12184.2429 5042.2075 239.2380 -113797.3450 1406.8082 1.5857 0.0000 35129.1389 -53464.9231 307.7797 -88594.0620 -53282.2433 308.0569 -12197.6301 -96.8987 455423.1588 25.0498 20.7234 SMD 7500 -9.87757 -12.2329 5.69885 0 0 -137.517 PRESSURE: 7500 -11069.2 47.9754 -220.841 47.9754 -11689.7 -259.166 -218.121 -237.863 -13280.1 GPRESSURE: 7500 1055.43 -2.71876 -164.498 -93.3464 695.758 -227.588 -303.339 -126.948 -946.749 PRESSAVG: 7500 694.177 52.3769 -85.2597 52.3769 626.077 71.3563 -81.6034 91.7069 -1224.64 GPRESSAVG: 7500 698.218 48.5595 -86.5158 56.298 636.957 71.5133 -81.8486 97.8129 -1230.86 ENERGY: 7500 6352.0587 12309.5634 5087.6603 240.1171 -113452.2497 1314.8142 2.5684 0.0000 34747.6755 -53397.7922 304.4375 -88145.4677 -53221.5360 307.3832 -12013.0373 268.1468 455746.9315 31.8722 34.7713 SMD 7600 -9.91824 -12.5801 5.34778 0 0 -15.9043 PRESSURE: 7600 -11817.3 96.9921 -134.94 96.9921 -11659.2 70.4611 -128.715 87.5409 -13612.8 GPRESSURE: 7600 406.662 -110.819 -233.189 103.745 701.733 133.991 -18.9288 9.94157 -1564.24 PRESSAVG: 7600 645.932 -102.337 -47.9047 -102.337 556.876 -30.119 -43.468 -8.24176 -1252.29 GPRESSAVG: 7600 650.974 -96.2858 -51.7424 -109.096 556.311 -22.8853 -38.8138 -1.5453 -1255.64 ENERGY: 7600 6400.2468 12077.9053 5102.2806 255.1982 -113513.8309 1256.9033 1.7715 0.0000 35038.1448 -53381.3804 306.9824 -88419.5251 -53199.0315 307.3978 -12363.0982 -151.9479 456256.3377 -16.4925 -16.1175 SMD 7700 -9.67357 -13.6633 5.15388 0 0 51.1093 PRESSURE: 7700 -11780.3 -278.358 15.5635 -278.358 -12048.9 -76.7384 19.3507 -66.8097 -14029.7 GPRESSURE: 7700 449.224 -133.75 -102.545 -326.415 587.307 -8.63671 -15.0696 64.2585 -1552.8 PRESSAVG: 7700 576.696 -72.4299 -34.4338 -72.4299 587.139 -58.2006 -32.7957 -47.7151 -1107.8 GPRESSAVG: 7700 573.827 -70.7945 -27.1787 -72.0394 578.485 -59.3278 -41.7508 -57.5924 -1107.93 ENERGY: 7700 6423.4955 12219.2078 5079.3632 241.6074 -113691.4415 1254.5651 0.5350 0.0000 35001.4100 -53471.2575 306.6606 -88472.6675 -53287.6945 308.0257 -12619.6372 -172.0883 456871.8982 18.6782 14.7927 SMD 7800 -10.0159 -13.6328 5.12178 0 0 61.9113 PRESSURE: 7800 -11691.3 -354.825 262.531 -354.825 -11763.9 209.272 263.592 224.624 -13224.2 GPRESSURE: 7800 804.166 -77.8605 155.367 -176.801 731.95 266.334 39.3566 302.434 -1024.42 PRESSAVG: 7800 492.52 -70.7462 61.8504 -70.7462 606.322 -35.7065 64.4392 -23.5732 -1103.43 GPRESSAVG: 7800 495.186 -67.5175 68.4315 -67.683 601.123 -39.8214 63.7952 -10.2049 -1099.32 ENERGY: 7800 6321.8032 12191.5628 5067.5879 274.8142 -113884.6926 1533.5800 0.8834 0.0000 35068.8268 -53425.6342 307.2513 -88494.4611 -53242.2785 308.0801 -12226.4856 170.5671 455905.1731 -1.5295 -1.0032 SMD 7900 -9.64995 -12.7424 5.83149 0 0 -184.983 PRESSURE: 7900 -11374.6 -203.969 35.4558 -203.969 -10975.5 180.028 33.1281 203.922 -12251.7 GPRESSURE: 7900 987.863 -251.316 40.4248 -119.654 956.853 174.99 -114.255 70.0479 -293.955 PRESSAVG: 7900 432.483 -30.9224 80.4124 -30.9224 562.102 -23.5314 79.2898 -4.1702 -1079.54 GPRESSAVG: 7900 434.949 -39.8213 71.4801 -27.3815 568.362 -21.1365 85.6623 -8.49433 -1080.52 ENERGY: 7900 6258.3100 12303.2182 5108.2292 277.9971 -113731.5447 1399.2511 1.0505 0.0000 34959.2622 -53424.2265 306.2913 -88383.4887 -53245.3989 307.6647 -11533.9256 550.2536 455589.0705 -28.3196 -25.7379 SMD 8000 -9.71916 -12.057 5.51732 0 0 -76.1903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 8000 -11206.3 -263.038 199.394 -263.038 -11110.2 244.049 196.72 261.925 -13026.3 GPRESSURE: 8000 817.15 -284.097 -40.582 -179.64 844.928 333.597 298.538 361.009 -1069.78 PRESSAVG: 8000 590.462 -150.332 51.6489 -150.332 556.613 116.999 49.2576 139.025 -1102.05 GPRESSAVG: 8000 583.878 -151.149 45.6691 -152.414 559.971 115.981 42.115 138.128 -1093.73 TIMING: 8000 CPU: 183.412, 0.0228404/step Wall: 183.412, 0.0228404/step, 38.0166 hours remaining, 175.324219 MB of memory 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 6277.6843 12218.7148 5057.0480 247.2409 -113671.5084 1361.9377 0.9281 0.0000 35031.8786 -53476.0760 306.9275 -88507.9546 -53287.1517 307.2293 -11780.9641 197.4343 456306.6420 15.0089 16.7073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 SMD 8100 -9.3365 -12.2768 5.65948 0 0 -125.924 PRESSURE: 8100 -11824.5 -352.313 269.073 -352.313 -11379.9 -234.535 266.214 -208.779 -13386.9 GPRESSURE: 8100 417.763 -269.65 129.415 -182.654 642.328 33.1752 59.1939 49.758 -1359.97 PRESSAVG: 8100 573.468 -170.753 2.85617 -170.753 651.048 -56.9555 2.4527 -35.2905 -1135.97 GPRESSAVG: 8100 582.044 -163.563 1.87125 -175.557 649.953 -42.4091 6.0799 -45.375 -1141.49 ENERGY: 8100 6349.2281 12182.7116 5077.3750 256.3333 -113977.2950 1402.5937 1.4282 0.0000 35288.8485 -53418.7766 309.1789 -88707.6251 -53230.1476 308.2680 -12197.0854 -99.9593 455817.3929 29.5147 30.1684 SMD 8200 -9.60397 -12.4813 5.22397 0 0 25.0235 PRESSURE: 8200 -12241.9 -188.747 -79.7289 -188.747 -11876.7 -645.183 -76.6291 -621.165 -13162.2 GPRESSURE: 8200 180.836 -345.476 -27.4044 -221.389 186.717 -383.571 -30.6774 -362.932 -1166.98 PRESSAVG: 8200 506.528 -180.219 89.7805 -180.219 649.184 -29.7035 90.0406 -2.62962 -1206.72 GPRESSAVG: 8200 507.44 -177.675 91.7176 -175.351 651.33 -34.1397 90.6757 5.34804 -1210.14 ENERGY: 8200 6343.2286 12334.1569 5079.8559 236.6483 -113543.6822 945.7548 2.2376 0.0000 35067.0449 -53534.7553 307.2356 -88601.8001 -53348.8286 308.6967 -12426.9226 -266.4766 455139.7904 -17.0021 -17.1219 LDB: ============= START OF LOAD BALANCING ============== 196.583 LDB: ============== END OF LOAD BALANCING =============== 196.584 SMD 8300 -9.79871 -12.6213 5.02517 0 0 93.7383 PRESSURE: 8300 -12351.2 -380.553 45.9036 -380.553 -11360.3 -147.629 58.0805 -131.192 -13751.8 GPRESSURE: 8300 243.898 -523.378 8.83133 -477.847 668.569 -91.3713 -61.7168 8.31796 -1667.45 PRESSAVG: 8300 462.26 -172.179 9.57829 -172.179 764.844 -2.2959 19.1362 17.2313 -1131.76 GPRESSAVG: 8300 466.631 -181.033 15.9805 -162.737 760.853 -7.54621 22.1567 17.4335 -1128.48 ENERGY: 8300 6376.5008 12084.0482 5088.7368 256.1866 -113647.6044 1163.6503 1.7567 0.0000 35103.0337 -53573.6912 307.5509 -88676.7250 -53386.4286 307.1392 -12487.7804 -251.6616 455067.8472 31.7803 33.0017 LDB: ============= START OF LOAD BALANCING ============== 198.854 LDB: TIME 198.855 LOAD: AVG 1.55455 MAX 1.62365 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27653 LDB: TIME 198.856 LOAD: AVG 1.55455 MAX 1.62365 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27653 LDB: ============== END OF LOAD BALANCING =============== 198.858 SMD 8400 -9.52947 -13.1364 5.27508 -0 0 6.57349 PRESSURE: 8400 -12304.8 -146.06 21.5403 -146.06 -11307.4 133.82 22.0849 157.128 -13392.1 GPRESSURE: 8400 702.265 -257.597 -123.738 -288.429 1029.86 -7.76245 5.94749 144.997 -999.128 PRESSAVG: 8400 501.946 -185.215 9.78416 -185.215 669.219 -92.0745 15.0652 -73.9559 -1203.82 GPRESSAVG: 8400 490.368 -187.609 10.0389 -181.365 681.363 -84.5414 15.4553 -87.1335 -1208.02 ENERGY: 8400 6425.8340 12265.1163 5109.9078 246.3447 -113914.1694 1397.6304 1.2898 0.0000 34945.6060 -53522.4404 306.1717 -88468.0463 -53340.7352 307.8890 -12334.7704 244.3323 454040.2800 -10.8857 -12.0966 SMD 8500 -9.75332 -12.9008 5.31087 0 0 -6.20892 PRESSURE: 8500 -12562.2 -17.0354 -270.598 -17.0354 -11832.4 -273.558 -281.327 -253.267 -13454.5 GPRESSURE: 8500 106.515 -42.9217 -212.539 -43.529 493.305 -13.6869 -120.388 -124.217 -1222.18 PRESSAVG: 8500 431.249 -173.369 70.5025 -173.369 810.052 -105.993 67.4776 -86.5541 -1227.98 GPRESSAVG: 8500 422.843 -174.542 56.6722 -188.615 802.641 -109.492 64.2727 -72.3672 -1223.08 ENERGY: 8500 6314.4216 12202.8313 5133.8713 246.0987 -113422.0541 949.1192 1.3034 0.0000 35066.1544 -53508.2544 307.2278 -88574.4088 -53323.4209 307.8923 -12616.3673 -207.4523 454919.5872 4.4392 0.8022 SMD 8600 -10.0492 -12.9692 5.24759 0 0 15.4276 PRESSURE: 8600 -11860.7 -319.534 -187.071 -319.534 -11886 -62.1472 -188.957 -43.4776 -14285.2 GPRESSURE: 8600 300.079 -233.073 12.2574 -179.042 46.7381 172.613 -80.307 -81.6897 -2306.72 PRESSAVG: 8600 492.032 -107.69 52.1148 -107.69 736.552 14.7618 45.1877 38.3502 -1235.75 GPRESSAVG: 8600 487.148 -109.854 65.4883 -105.591 723.691 10.67 47.9089 34.4063 -1236.96 ENERGY: 8600 6293.5709 12257.4353 5140.9109 261.5139 -113463.5362 879.3144 1.3401 0.0000 35055.9158 -53573.5348 307.1381 -88629.4507 -53382.6712 307.4854 -12677.2856 -653.2998 454637.5555 -2.3868 -8.7076 SMD 8700 -10.1334 -13.3009 5.11355 0 0 61.6458 PRESSURE: 8700 -11292.1 -84.1722 -215.67 -84.1722 -11365.2 -104.887 -215.84 -89.1464 -13020 GPRESSURE: 8700 610.665 -134.1 16.9956 1.24749 886.28 -50.6529 66.5074 30.9453 -1118.62 PRESSAVG: 8700 428.364 -193.076 27.8517 -193.076 693.188 -69.9629 27.5737 -57.632 -1166.9 GPRESSAVG: 8700 440.883 -193.624 27.8008 -194.069 698.271 -70.3703 26.1356 -50.1535 -1167.65 ENERGY: 8700 6291.4143 12248.6249 5088.8171 234.0593 -113527.9883 1094.2895 1.8215 0.0000 35056.2934 -53512.6682 307.1414 -88568.9616 -53335.7925 308.1824 -11892.4294 126.1074 454653.6266 -15.1147 -9.4978 SMD 8800 -9.83008 -13.0923 5.35683 0 0 -23.2162 PRESSURE: 8800 -11638.3 -68.7288 -341.262 -68.7288 -11682.3 -230.304 -346.046 -212.725 -13085.3 GPRESSURE: 8800 374.78 -338.512 -23.9047 -164.374 507.184 -180.4 -7.42098 -42.4716 -1139.14 PRESSAVG: 8800 464.393 -180.407 -59.6178 -180.407 688.118 -108.547 -62.4343 -93.6976 -1082.34 GPRESSAVG: 8800 462.971 -179.809 -67.7915 -176.148 695.731 -100.623 -60.7763 -89.4498 -1079.7 ENERGY: 8800 6370.6218 12116.1787 5093.2668 249.5094 -113201.0646 1097.2536 1.9139 0.0000 34819.4990 -53452.8215 305.0668 -88272.3205 -53267.9830 307.4609 -12135.2648 -85.7247 454557.7699 23.3892 26.3354 SMD 8900 -10.3094 -12.8319 5.37907 0 0 -31.2882 PRESSURE: 8900 -11807.9 152.662 -411.788 152.662 -11513 151.602 -411.015 183.641 -13211 GPRESSURE: 8900 518.148 0.670889 -182.824 -58.3297 649.422 207.567 -113.428 62.27 -1046.58 PRESSAVG: 8900 550.22 -188.383 -14.6211 -188.383 648.219 66.5647 -16.7174 93.4405 -1088.66 GPRESSAVG: 8900 557.358 -187.288 -4.30309 -197.486 639.973 57.2949 -12.0472 85.7148 -1089.04 ENERGY: 8900 6307.2609 12202.5849 5056.6514 257.5505 -113515.8965 1067.4254 2.6208 0.0000 35141.6656 -53480.1370 307.8894 -88621.8026 -53295.9873 307.3682 -12177.3105 40.3302 455227.2247 36.5937 36.0982 SMD 9000 -10.1476 -12.5125 5.62911 0 0 -118.501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 9000 -11990.9 104.432 -366.327 104.432 -11599.3 -109.541 -369.32 -84.4735 -12771.9 GPRESSURE: 9000 375.251 -242.502 -137.851 47.5518 720.977 80.8247 -244.992 116.96 -579.95 PRESSAVG: 9000 432.765 -107.868 -65.9148 -107.868 631.974 -70.0645 -66.6844 -39.1272 -1089.83 GPRESSAVG: 9000 431.032 -103.436 -72.274 -94.8184 637.12 -68.2117 -80.1073 -48.6406 -1090.93 TIMING: 9000 CPU: 206.152, 0.0227406/step Wall: 206.152, 0.0227406/step, 37.8441 hours remaining, 175.324219 MB of memory 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 6260.1530 12318.7846 5117.4019 250.1095 -113602.5608 1206.0153 1.5100 0.0000 34946.8410 -53501.7454 306.1825 -88448.5865 -53314.7935 307.0574 -12120.7054 172.0926 454952.7035 -8.3624 -7.5912 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 -9.80261 -12.896 5.09701 0 0 66.0027 PRESSURE: 9100 -12326.6 171.046 -242.574 171.046 -11813.5 -310.951 -246.68 -298.7 -13128.3 GPRESSURE: 9100 96.1838 139.702 106.783 4.04425 384.7 -115.151 -129.068 -31.403 -1168.65 PRESSAVG: 9100 411.31 -87.0445 -88.9743 -87.0445 696.372 -140.003 -91.1838 -118.673 -1094.98 GPRESSAVG: 9100 403.729 -82.9694 -87.6111 -95.4168 699.942 -135.059 -90.1536 -106.237 -1098.88 ENERGY: 9100 6420.4869 12215.5229 5107.1367 231.6701 -113326.1587 1033.3133 1.0783 0.0000 34777.7256 -53539.2250 304.7008 -88316.9505 -53359.4756 305.8783 -12422.7692 -229.2549 455722.3374 4.2331 1.5962 SMD 9200 -9.85696 -13.4468 5.16823 0 0 40.9141 PRESSURE: 9200 -12259.5 -46.6081 -342.901 -46.6081 -11500.1 -426.575 -351.256 -424.683 -13913.2 GPRESSURE: 9200 31.3745 162.673 -32.9519 12.7631 459.853 -196.137 -313.366 -198.32 -1800.37 PRESSAVG: 9200 541.59 -74.8749 -84.2372 -74.8749 563.311 -105.965 -90.2217 -96.6535 -1082.51 GPRESSAVG: 9200 544.605 -82.6699 -87.3609 -73.8539 559.821 -115.099 -86.3095 -86.4726 -1082.28 ENERGY: 9200 6353.0455 12237.1724 4931.5206 263.2172 -113467.8784 1209.0950 1.0014 0.0000 34845.1342 -53627.6920 305.2914 -88472.8262 -53453.0759 306.7966 -12557.5947 -436.3798 456817.8301 7.4622 7.3815 SMD 9300 -9.25045 -12.8433 5.35229 0 0 -23.375 PRESSURE: 9300 -11459.8 -406.829 123.909 -406.829 -11439 -101.904 125.091 -100.88 -13397.1 GPRESSURE: 9300 803.679 -62.9016 131.452 -181.687 639.425 55.7286 65.0082 -132.229 -1243.68 PRESSAVG: 9300 498.106 -35.2422 -34.4277 -35.2422 738.172 -8.33233 -38.7036 -9.10261 -1244.13 GPRESSAVG: 9300 501.564 -32.1895 -28.7698 -35.4398 737.682 -13.3056 -30.7618 -17.1349 -1242.5 ENERGY: 9300 6246.1481 12159.6378 5063.1674 256.4809 -113330.6539 1062.6856 0.2096 0.0000 34930.2070 -53612.1175 306.0367 -88542.3245 -53430.7632 307.1343 -12098.6204 66.4739 455943.2282 -2.6159 -1.0840 SMD 9400 -9.35071 -12.3369 5.30625 0 0 -7.72981 PRESSURE: 9400 -11424.1 -220.698 30.8636 -220.698 -12154.2 -379.801 33.1914 -374.42 -13770.8 GPRESSURE: 9400 511.41 -68.5894 -51.3663 -107.08 291.486 -149.705 108.998 -171.503 -1671.66 PRESSAVG: 9400 600.435 -170.732 17.0578 -170.732 667.769 35.9392 21.0113 38.7906 -1262.96 GPRESSAVG: 9400 594.164 -172.978 12.9984 -160.591 671.663 43.1304 12.0229 26.3984 -1262.99 ENERGY: 9400 6392.1106 12169.5645 5037.6978 261.4496 -113321.2532 1019.7441 0.3075 0.0000 34835.9112 -53604.4679 305.2106 -88440.3791 -53417.2795 305.2570 -12449.7116 -289.5892 456573.8710 1.7468 0.9471 SMD 9500 -9.72231 -12.4256 5.57802 0 0 -102.49 PRESSURE: 9500 -11587.5 -364.906 -344.472 -364.906 -11193.3 -300.262 -348.146 -296.761 -13613.5 GPRESSURE: 9500 319.977 -122.913 -246.992 -70.916 867.939 -247.902 -9.13572 -53.274 -1524.13 PRESSAVG: 9500 628.377 -122.108 -66.6056 -122.108 676.92 -96.7443 -67.2118 -92.6156 -1378.29 GPRESSAVG: 9500 634.768 -112.445 -58.2402 -134.238 676.75 -99.4512 -59.3345 -82.0868 -1376.91 ENERGY: 9500 6363.4693 12178.7903 5071.0647 241.6439 -113526.3033 1199.2976 1.0851 0.0000 34899.8527 -53571.0996 305.7708 -88470.9523 -53398.1567 306.6176 -12131.4205 -112.0709 456697.7460 -24.3303 -21.7979 SMD 9600 -9.33314 -12.6322 5.37519 0 0 -32.3739 PRESSURE: 9600 -11271.6 -214.453 127.295 -214.453 -11776 366.171 125.389 366.981 -13314.7 GPRESSURE: 9600 807.752 -44.5536 140.743 -78.4847 447.732 293.608 269.28 165.703 -976.044 PRESSAVG: 9600 506.707 -211.875 89.293 -211.875 597.048 -73.6916 84.2783 -70.4803 -1192 GPRESSAVG: 9600 505.96 -216.693 82.4017 -198.641 596.483 -73.177 80.0575 -72.9985 -1193.46 ENERGY: 9600 6251.9069 12173.7724 5072.5243 277.0393 -113604.5476 1140.0583 0.4687 0.0000 35146.5763 -53542.2014 307.9324 -88688.7777 -53354.0203 307.1431 -12120.7397 93.1468 455875.0420 -29.4163 -30.3375 SMD 9700 -9.50025 -12.5373 5.11835 -0 0 56.5031 PRESSURE: 9700 -11691.4 -483.049 11.3345 -483.049 -11473.6 312.409 8.45314 320.284 -13643.7 GPRESSURE: 9700 287.145 -526.218 243.205 -136.583 734.215 51.6054 322.394 196.012 -1389.47 PRESSAVG: 9700 559.303 -140.561 185.981 -140.561 689.324 -2.96095 184.758 2.0032 -1264.63 GPRESSAVG: 9700 556.879 -137.166 191.313 -143.99 686.049 -8.15118 181.099 -11.6988 -1269.97 ENERGY: 9700 6323.1213 12178.2087 5079.2094 235.7718 -113176.6522 1132.6004 0.5150 0.0000 34732.0819 -53495.1437 304.3009 -88227.2256 -53312.5768 307.0030 -12269.5557 -122.7023 457389.5833 -5.3360 -9.0137 SMD 9800 -9.60349 -12.7052 5.12001 0 0 55.5791 PRESSURE: 9800 -11535.3 -239.208 -404.888 -239.208 -11281.9 -260.698 -400.345 -258.325 -13179.4 GPRESSURE: 9800 853.954 -189.382 -111.278 -112.592 963.595 17.2835 -232.601 -129.005 -1034.06 PRESSAVG: 9800 429.021 -121.659 53.712 -121.659 635.153 -107.977 53.8931 -105.053 -1121.05 GPRESSAVG: 9800 428.955 -125.862 52.6823 -120.881 638.041 -98.7367 61.5412 -93.0259 -1118.81 ENERGY: 9800 6295.0219 12240.0740 5029.6556 279.6169 -113721.9307 1485.7603 0.3341 0.0000 34908.3166 -53483.1512 305.8450 -88391.4678 -53303.3112 306.4632 -11998.8385 261.1631 457266.8243 -18.9581 -17.2699 SMD 9900 -9.92572 -12.8235 5.18944 0 0 31.1127 PRESSURE: 9900 -12113.6 -360.327 11.3935 -360.327 -11262.6 -197.884 16.3915 -195.406 -12844.9 GPRESSURE: 9900 305.271 -32.0489 255.874 -265.044 759.149 -145.259 144.975 -283.589 -995.923 PRESSAVG: 9900 476.246 -149.704 35.4683 -149.704 700.225 -60.5948 40.4484 -54.7634 -1139.16 GPRESSAVG: 9900 477.695 -141.554 24.9246 -164.44 693.337 -66.9586 41.1984 -47.3825 -1142.95 ENERGY: 9900 6320.5790 12190.7272 5062.0351 288.4023 -113170.7457 1051.1733 0.8029 0.0000 34744.1333 -53512.8926 304.4065 -88257.0259 -53337.2864 306.5898 -12073.7194 22.8325 457149.8148 12.4375 9.3603 SMDTITLE: TS CURRENT_POSITION FORCE SMD 10000 -10.1794 -12.8893 5.21513 0 0 21.8402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 10000 -11873 -396.272 52.3596 -396.272 -12271.4 -111.523 56.3315 -105.99 -13191.3 GPRESSURE: 10000 435.287 -166.394 98.886 -275.961 -2.54435 -212.278 137.873 47.6674 -1192.98 PRESSAVG: 10000 606.89 -206.523 1.68341 -206.523 595.007 -109.396 6.28791 -103.033 -1180.1 GPRESSAVG: 10000 605.169 -214.345 -0.0113415 -203.239 595.798 -111.182 -1.26058 -112.442 -1171.64 TIMING: 10000 CPU: 228.965, 0.0228127/step Wall: 228.965, 0.0228127/step, 37.9578 hours remaining, 175.324219 MB of memory 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 6257.1274 12125.1452 5050.2644 257.0072 -113513.4492 1145.5847 0.7898 0.0000 35090.9992 -53586.5314 307.4455 -88677.5306 -53398.7367 307.7119 -12445.2486 -253.4116 456498.5507 7.2655 9.7768 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 -10.3231 -12.7529 5.45831 0 0 -62.9869 PRESSURE: 10100 -11185.9 -536.267 179.99 -536.267 -11484.1 -389.255 186.807 -390.345 -13131.8 GPRESSURE: 10100 715.432 -424.789 214.92 -358.222 746.12 -271.294 291.629 -85.9109 -1093.48 PRESSAVG: 10100 523.912 -195.067 63.6168 -195.067 547.429 -23.8332 69.3388 -24.3888 -1113.31 GPRESSAVG: 10100 516.046 -191.228 67.8121 -194.133 549.928 -23.8983 75.523 -17.4138 -1115.66 ENERGY: 10100 6271.1196 12272.0767 5044.8817 273.4143 -113403.2420 1206.0008 0.8033 0.0000 34777.2875 -53557.6579 304.6970 -88334.9454 -53377.8767 307.4192 -11933.9039 122.6906 456092.1330 -13.9914 -16.5615 SMD 10200 -10.3429 -12.7055 5.57253 0 0 -103.012 PRESSURE: 10200 -11842.6 -363.796 -75.6266 -363.796 -12213 -16.4095 -73.7602 -11.3199 -13612.5 GPRESSURE: 10200 176.682 -284.465 1.50509 -235.509 26.4367 96.2928 73.572 -1.04068 -1492.97 PRESSAVG: 10200 737.018 -187.838 82.4271 -187.838 543.207 12.0161 83.8906 17.3186 -1241.16 GPRESSAVG: 10200 733.358 -190.684 93.3209 -176.383 545.991 15.0201 76.4585 9.88965 -1234.22 ENERGY: 10200 6358.4250 12200.8186 5049.2152 264.8995 -113478.5578 1199.8003 0.7473 0.0000 34925.0289 -53479.6229 305.9914 -88404.6517 -53305.1856 306.4412 -12556.0317 -429.9499 457059.6320 13.0222 15.0444 SMD 10300 -9.69576 -13.2373 5.63984 0 0 -126.743 PRESSURE: 10300 -11175.2 203.907 133.531 203.907 -11709.4 -208.621 138.736 -199.887 -13163.6 GPRESSURE: 10300 887.32 191.106 -17.9074 150.42 788.745 -199.079 41.0908 -198.707 -894.433 PRESSAVG: 10300 669.885 -155.554 65.3986 -155.554 516.08 3.23901 69.4509 11.5992 -1202.9 GPRESSAVG: 10300 685.656 -153.26 63.6471 -162.141 516.905 -9.06287 69.5798 23.2411 -1208.14 ENERGY: 10300 6161.2517 12283.3549 5028.0108 253.6113 -113906.0843 1535.2107 0.9886 0.0000 35203.2872 -53440.3692 308.4293 -88643.6564 -53249.8222 307.6810 -12016.0840 260.5438 455907.6067 -5.6445 -1.8579 SMD 10400 -9.89934 -13.1523 5.47012 0 0 -68.1325 PRESSURE: 10400 -11254 -368.508 10.5929 -368.508 -12009.1 22.1092 14.2631 29.1858 -13487.9 GPRESSURE: 10400 809.619 -421.689 221.805 -326.855 569.488 28.1558 95.6769 74.1658 -990.333 PRESSAVG: 10400 653.733 -188.612 -11.5899 -188.612 573.395 -91.5295 -8.60091 -81.7927 -1305.92 GPRESSAVG: 10400 654.321 -187.962 -19.5349 -192.083 564.042 -83.9264 -13.8468 -96.0317 -1300.2 ENERGY: 10400 6187.5113 12195.1033 5034.8554 243.1239 -113617.2446 1279.1001 0.8490 0.0000 35255.6868 -53421.0147 308.8884 -88676.7015 -53233.2099 307.6720 -12250.2898 129.5913 456060.6385 -26.2650 -27.2793 SMD 10500 -10.2555 -13.4123 5.62753 0 0 -123.163 PRESSURE: 10500 -11830.2 -86.7064 -425.931 -86.7064 -12420.5 347.024 -432.144 355.658 -14060.2 GPRESSURE: 10500 207.706 -183.744 -160.005 -114.757 63.3573 238.841 -129.159 279.393 -1503.48 PRESSAVG: 10500 760.584 -214.823 -7.58252 -214.823 576.946 74.9674 -8.82086 84.1374 -1277.42 GPRESSAVG: 10500 750.092 -213.387 -4.24338 -220.35 575.604 69.648 -5.28963 86.4294 -1274.25 ENERGY: 10500 6321.3591 12135.6313 5006.2954 254.4924 -113685.4292 1325.4964 0.7269 0.0000 35052.7668 -53588.6610 307.1105 -88641.4278 -53403.4898 307.5287 -12770.3190 -410.8064 456933.0696 20.0377 17.1498 SMD 10600 -10.2821 -13.2122 5.18409 0 0 30.5406 PRESSURE: 10600 -11342.3 -491.331 -49.5546 -491.331 -11838.8 301.132 -57.6119 306.937 -13488.2 GPRESSURE: 10600 433.693 -83.6714 -140.728 -318.746 552.588 87.4781 -266.844 218.42 -1214.77 PRESSAVG: 10600 637.812 -140.988 2.0845 -140.988 701.7 28.7159 -3.37393 36.7864 -1256.56 GPRESSAVG: 10600 640.847 -142.775 0.649326 -141.093 713.97 36.1304 -2.62655 44.7445 -1267.58 ENERGY: 10600 6303.1250 12354.6788 5058.8957 249.7474 -113878.9763 1304.6194 0.8958 0.0000 35008.7031 -53598.3111 306.7245 -88607.0142 -53408.0899 307.5489 -12223.1083 -76.1641 456675.1441 27.6517 29.0787 SMD 10700 -10.17 -13.3363 5.38057 0 0 -38.0655 PRESSURE: 10700 -11419.3 -375.068 -11.4515 -375.068 -11461 -173.552 -19.8259 -163.397 -14097.2 GPRESSURE: 10700 690.449 -95.8129 -54.1738 -237.011 756.059 -29.867 -45.0562 -58.8905 -1497.61 PRESSAVG: 10700 736.857 -149.559 69.3452 -149.559 576.781 -4.98907 63.9675 4.17239 -1293.44 GPRESSAVG: 10700 742.251 -152.587 63.7863 -127.49 564.814 9.51136 64.8041 -6.97869 -1287.39 ENERGY: 10700 6280.7847 12227.5408 5090.7032 235.5045 -113937.0629 1507.9031 1.0117 0.0000 35085.5181 -53508.0969 307.3975 -88593.6150 -53324.4842 307.6412 -12325.8453 -17.0327 456456.3671 6.7314 6.5573 SMD 10800 -10.3505 -13.5311 5.54658 0 0 -96.0816 PRESSURE: 10800 -11542.7 -65.7207 -161.603 -65.7207 -11289.9 -261.951 -163.658 -249.884 -13785.8 GPRESSURE: 10800 386.169 -37.3921 -58.0069 171.304 653.928 -50.9385 26.1609 89.3593 -1388.25 PRESSAVG: 10800 647.35 -153.965 3.81429 -153.965 743.499 9.91353 -0.679042 18.9737 -1380.59 GPRESSAVG: 10800 639.25 -155.067 14.5239 -171.913 735.663 0.0792139 -11.5569 30.2873 -1373.15 ENERGY: 10800 6293.8962 12148.0205 5099.2004 264.7257 -113662.8177 1329.0037 0.5628 0.0000 35060.4617 -53466.9466 307.1780 -88527.4084 -53282.4783 307.3588 -12206.1467 -116.0499 458107.6390 3.4184 0.5891 SMD 10900 -9.85161 -12.7044 5.28249 0 0 -4.68612 PRESSURE: 10900 -11199.5 -89.6594 441.314 -89.6594 -10991.2 -513.855 444.167 -493.593 -13175.3 GPRESSURE: 10900 800.928 20.0609 370.098 1.89675 905.541 -143.159 341.505 -246.16 -1043.64 PRESSAVG: 10900 668.797 -110.894 81.6678 -110.894 599.672 -100.166 81.2816 -83.0029 -1341.32 GPRESSAVG: 10900 666.89 -109.666 76.6729 -100.747 608.53 -95.766 93.1617 -92.1513 -1349.93 ENERGY: 10900 6227.6650 12161.9573 5006.0781 283.5516 -114038.5972 1659.6529 1.7731 0.0000 35193.5627 -53504.3565 308.3441 -88697.9192 -53327.5238 307.6365 -11788.6818 220.9445 456776.5813 -24.2848 -24.8355 SMD 11000 -9.82157 -12.822 5.17578 0 0 32.0354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 11000 -11082.2 -452.618 54.3901 -452.618 -11322.1 309.944 57.8345 323.024 -13207.6 GPRESSURE: 11000 1023.81 -173.711 121.505 -139.408 692.346 342.323 255.092 171.768 -1105.07 PRESSAVG: 11000 614.74 -173.235 34.9995 -173.235 662.724 -45.4826 35.8958 -28.8281 -1260.69 GPRESSAVG: 11000 621.147 -162.016 45.5802 -179.003 668.41 -52.8444 30.8348 -21.7825 -1264.08 TIMING: 11000 CPU: 251.724, 0.0227588/step Wall: 251.724, 0.0227588/step, 37.8618 hours remaining, 175.324219 MB of memory 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 6327.5305 12114.5251 5033.9511 254.7195 -113745.8058 1428.6018 2.0818 0.0000 35008.4218 -53575.9742 306.7220 -88584.3959 -53395.4784 307.3005 -11870.6302 203.6973 458047.4355 5.5918 8.4930 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 -10.0185 -13.3907 5.40059 0 0 -46.4075 PRESSURE: 11100 -11843.6 -211.772 -22.2602 -211.772 -12338.8 90.4085 -17.9048 104.348 -13381.3 GPRESSURE: 11100 447.267 -37.6823 114.569 -82.8246 30.1342 54.9022 81.5998 3.9626 -1508.85 PRESSAVG: 11100 732.578 -101.61 24.4751 -101.61 533.997 -4.78063 28.9565 7.39318 -1260.84 GPRESSAVG: 11100 737.737 -116.616 16.0871 -102.416 532.417 2.10859 26.9206 1.91758 -1254.56 ENERGY: 11100 6397.2262 12123.7755 5026.0037 257.5568 -113632.3771 1253.7857 1.9804 0.0000 35024.1308 -53547.9181 306.8597 -88572.0489 -53369.3232 306.4853 -12521.2306 -343.8150 458363.5858 1.9117 5.1985 SMD 11200 -10.0958 -13.4186 5.46044 0 0 -67.5481 PRESSURE: 11200 -11277.3 -422.254 85.4854 -422.254 -11447.3 198.979 83.4744 218.107 -13454.5 GPRESSURE: 11200 801.438 -27.8857 38.3276 -13.3928 718.408 246.683 0.22675 116.043 -1435.04 PRESSAVG: 11200 687.223 -101.259 17.1814 -101.259 535.751 136.394 16.3668 153.026 -1260.14 GPRESSAVG: 11200 685.73 -99.7069 18.9149 -98.572 533.806 136.811 21.4631 152.854 -1261.7 ENERGY: 11200 6267.6614 12307.1462 5025.9902 231.4664 -113678.5754 1337.8167 1.9178 0.0000 35010.4069 -53496.1696 306.7394 -88506.5765 -53305.8838 306.7294 -12059.7380 28.2699 457119.6079 -12.3900 -14.0534 SMD 11300 -10.3757 -13.5726 5.68121 0 0 -144.589 PRESSURE: 11300 -11610.1 -478.975 138.553 -478.975 -11328 64.3833 146.801 93.1336 -12784 GPRESSURE: 11300 769.039 -149.647 62.5653 -284.362 831.075 -49.3467 8.07908 -112.638 -846.451 PRESSAVG: 11300 655.157 -115.928 28.461 -115.928 593.805 18.0325 30.2477 42.3142 -1260.73 GPRESSAVG: 11300 650.28 -115.668 36.9852 -112.673 602.114 10.6768 30.6538 45.6436 -1265.04 ENERGY: 11300 6337.6148 12117.2404 5061.7631 238.5658 -113884.4592 1447.7014 2.5587 0.0000 35149.2760 -53529.7390 307.9561 -88679.0150 -53351.3987 307.7795 -11907.3550 251.2210 456108.2286 -3.9220 -4.2150 SMD 11400 -10.2654 -13.6014 5.3603 0 0 -33.4556 PRESSURE: 11400 -12102.4 -176.967 -173.252 -176.967 -11608.8 79.876 -166.565 103.366 -13112.7 GPRESSURE: 11400 271.872 -222.087 23.3624 -115.994 656.112 -38.5454 -65.8927 38.1287 -1162.08 PRESSAVG: 11400 558.93 -49.8687 29.4412 -49.8687 721.653 -74.7661 36.6487 -47.9936 -1277.94 GPRESSAVG: 11400 558.554 -44.6472 33.763 -56.9882 722.609 -61.7032 33.1914 -51.0916 -1270.3 ENERGY: 11400 6361.2135 12124.4471 5044.6299 232.8270 -113607.3849 1268.4876 2.1094 0.0000 35127.1155 -53446.5549 307.7619 -88573.6703 -53257.6228 307.3734 -12274.5919 -78.0322 456637.6257 0.8821 3.6204 SMD 11500 -9.92147 -13.8058 5.206 0 0 19.7998 PRESSURE: 11500 -12153.3 53.8694 -272.847 53.8694 -11564.4 231.248 -266.018 247.661 -13615.6 GPRESSURE: 11500 138.939 -115.38 -113.475 -19.5998 680.272 34.9619 -90.5887 235.546 -1389.54 PRESSAVG: 11500 482.123 -118.29 98.5039 -118.29 631.81 150.363 104.483 170.172 -1138.25 GPRESSAVG: 11500 481.779 -132.795 86.0154 -117.86 624.285 142.994 110.099 176.367 -1146.65 ENERGY: 11500 6326.9020 12149.5216 5044.3369 265.1298 -113260.9815 1146.5839 1.3993 0.0000 34821.3213 -53505.7867 305.0828 -88327.1080 -53329.4104 306.8291 -12444.4133 -190.1085 457606.1056 -8.1045 -13.5287 SMD 11600 -10.3769 -13.5099 5.24047 0 0 7.48022 PRESSURE: 11600 -11543.5 -31.1742 -19.3975 -31.1742 -11949.9 6.7275 -18.6955 22.4137 -13499.9 GPRESSURE: 11600 642.463 13.4968 65.7179 40.5982 776.302 11.1323 -4.81626 -28.7696 -1212.14 PRESSAVG: 11600 673.102 -107.226 32.772 -107.226 525.272 135.829 38.2956 151.258 -1281.55 GPRESSAVG: 11600 673.593 -90.6989 32.9812 -108.217 535.691 133.207 31.4017 147.882 -1280.76 ENERGY: 11600 6353.1517 12195.1280 5081.9178 241.3584 -113984.9589 1636.1421 0.7454 0.0000 35040.5097 -53436.0059 307.0032 -88476.5156 -53252.3918 307.7726 -12331.0846 68.8764 457038.5687 -27.7256 -23.8265 SMD 11700 -10.2561 -13.034 5.14022 0 0 41.9585 PRESSURE: 11700 -11600.8 -166.156 -102.952 -166.156 -12137.6 465.438 -96.5533 481.132 -13663.6 GPRESSURE: 11700 683.392 -127.172 28.2531 -136.679 410.12 248.746 -32.631 197.632 -1344.54 PRESSAVG: 11700 609.74 -23.6205 143.037 -23.6205 559.877 163.476 147.644 176.919 -1129.45 GPRESSAVG: 11700 606.726 -37.648 145.097 -28.6781 546.161 172.191 149.833 166.181 -1127.88 ENERGY: 11700 6379.3643 12227.8710 5075.7235 244.3993 -113799.2483 1613.2120 1.0390 0.0000 34901.7518 -53355.8874 305.7874 -88257.6393 -53179.0218 307.7647 -12467.3093 -83.6750 457113.3754 13.3881 8.3364 SMD 11800 -9.85632 -12.7064 5.34744 0 0 -30.3778 PRESSURE: 11800 -11733.4 -53.2381 106.629 -53.2381 -12049.1 653.016 113.414 676.39 -12970.8 GPRESSURE: 11800 596.073 -190.144 15.938 -50.5237 552.157 445.067 64.7154 410.474 -764.83 PRESSAVG: 11800 588.611 -50.8164 41.9456 -50.8164 506.15 168.608 49.1743 187.976 -1149.24 GPRESSAVG: 11800 591.285 -46.5134 39.7604 -42.8121 505.165 165.208 51.0366 187.639 -1149.86 ENERGY: 11800 6372.1286 12147.7527 5088.6182 244.1347 -113675.1665 1590.3558 1.5478 0.0000 34978.5896 -53252.0389 306.4606 -88230.6286 -53081.2362 308.7582 -12251.1179 127.7998 457847.8546 -18.1588 -17.8043 SMD 11900 -9.9288 -12.5155 5.58335 0 0 -112.678 PRESSURE: 11900 -11935.9 347.256 -54.1512 347.256 -11904.2 66.9592 -58.8281 95.4393 -13806.5 GPRESSURE: 11900 74.1973 108.132 -33.0529 78.2118 84.3016 -78.1828 22.3445 62.4237 -1782.89 PRESSAVG: 11900 635.478 -91.2779 32.3971 -91.2779 614.107 116.761 32.9776 144.59 -1235.82 GPRESSAVG: 11900 635.716 -93.9135 27.3293 -97.9673 612.932 115.307 25.3382 160.08 -1238.67 ENERGY: 11900 6382.6694 12169.4660 5083.8414 244.4514 -113590.5222 1291.1508 1.5919 0.0000 35188.8109 -53228.5404 308.3025 -88417.3513 -53051.2742 308.0505 -12548.8721 -541.4636 457800.7683 4.5891 3.3260 SMD 12000 -10.2888 -12.0131 5.30826 0 0 -17.4598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 12000 -11281.9 -258.649 17.8902 -258.649 -11064.5 540.082 18.8326 567.26 -12614.1 GPRESSURE: 12000 954.59 -132.691 -59.3236 -161.07 926.654 210.58 -182.521 221.154 -946.707 PRESSAVG: 12000 733.914 -76.034 60.6494 -76.034 503.769 169.736 59.8681 200.243 -1255.39 GPRESSAVG: 12000 735.437 -70.7936 74.8523 -69.4983 506.392 169.798 63.2486 184.398 -1252.68 TIMING: 12000 CPU: 274.34, 0.0226158/step Wall: 274.34, 0.0226158/step, 37.6176 hours remaining, 175.324219 MB of memory 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 6244.3841 12201.5485 5072.0731 241.3731 -113777.7365 1599.1292 1.6085 0.0000 35111.4197 -53306.2003 307.6244 -88417.6200 -53119.2054 308.3266 -11653.5070 311.5122 457241.2791 -5.9030 -3.6156 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 -10.4224 -11.9226 5.59641 0 0 -117.908 PRESSURE: 12100 -11673.2 51.1992 342.961 51.1992 -11696.3 311.426 345.802 331.311 -13590.9 GPRESSURE: 12100 358.669 -70.8679 270.422 -30.223 81.8377 294.424 91.0576 391.13 -1635.71 PRESSAVG: 12100 658.922 -95.2073 100.045 -95.2073 589.312 155.782 102.797 177.359 -1288.06 GPRESSAVG: 12100 662.874 -96.1374 95.4327 -89.5446 589.458 158.992 95.1489 186.53 -1285.76 ENERGY: 12100 6282.3773 12241.4049 5107.9823 258.7475 -113592.0103 1349.5129 0.8178 0.0000 34986.9778 -53364.1897 306.5341 -88351.1675 -53185.1079 307.2926 -12320.1656 -398.4013 457904.5542 -13.2747 -11.1412 SMD 12200 -10.0634 -12.3289 6.00853 0 0 -261.424 PRESSURE: 12200 -10991.6 -48.2785 296.674 -48.2785 -11672.3 243.419 296.754 252.198 -13486.7 GPRESSURE: 12200 673.511 -71.5763 128.855 -16.9983 456.897 182.181 363.756 184.093 -1167.48 PRESSAVG: 12200 722.285 -81.239 137.353 -81.239 535.653 134.972 140.135 149.016 -1298.42 GPRESSAVG: 12200 721.8 -85.7119 132.414 -85.4166 539.415 137.334 146.673 142.492 -1297.61 ENERGY: 12200 6281.7469 12099.9942 5031.9875 257.4060 -113550.8915 1315.9997 0.4644 0.0000 35155.3660 -53407.9267 308.0095 -88563.2926 -53226.5063 307.7719 -12050.1620 -12.3581 457399.5375 -13.4942 -12.1321 LDB: ============= START OF LOAD BALANCING ============== 287.583 LDB: ============== END OF LOAD BALANCING =============== 287.584 SMD 12300 -9.99508 -12.7017 5.63175 0 0 -130.88 PRESSURE: 12300 -11303.9 -364.704 133.307 -364.704 -11513.2 361.829 125.341 376.324 -13233.1 GPRESSURE: 12300 870.372 -199.61 -8.41517 -156.402 1041.73 370.995 110.889 246.457 -862.878 PRESSAVG: 12300 609.206 -197.987 234.765 -197.987 594.703 145.387 232.05 157.642 -1336.77 GPRESSAVG: 12300 608.745 -182.538 230.679 -202.935 600.294 137.638 235.978 154.573 -1338.34 ENERGY: 12300 6377.7108 12013.3074 5042.0907 251.4112 -113707.8117 1519.2815 0.9339 0.0000 35136.5636 -53366.5125 307.8447 -88503.0761 -53184.6863 307.4635 -12016.7345 349.7428 456420.5129 -44.2878 -43.0990 LDB: ============= START OF LOAD BALANCING ============== 289.848 LDB: TIME 289.849 LOAD: AVG 1.54963 MAX 1.60652 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27168 LDB: TIME 289.849 LOAD: AVG 1.54963 MAX 1.60652 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27168 LDB: ============== END OF LOAD BALANCING =============== 289.851 SMD 12400 -10.1471 -12.5961 5.60367 0 0 -121.475 PRESSURE: 12400 -11685.5 -379.42 192.956 -379.42 -12531.2 -10.1968 186.297 4.81734 -13634.9 GPRESSURE: 12400 546.226 -177.536 159.164 -253.181 -1.03408 -62.9275 108.147 50.9492 -1300.48 PRESSAVG: 12400 615.697 -99.9343 94.1682 -99.9343 561.434 51.2284 85.6855 66.6943 -1223.66 GPRESSAVG: 12400 624.519 -110.332 95.4951 -88.9546 555.895 50.1583 84.624 85.8895 -1225.92 ENERGY: 12400 6370.6083 12262.4729 5061.7421 240.0948 -113496.4192 1154.3369 0.9342 0.0000 35061.7024 -53344.5276 307.1888 -88406.2300 -53171.8388 307.5789 -12617.2013 -251.7617 457174.5791 -15.5108 -15.1691 SMD 12500 -10.5852 -12.3151 5.70646 0 0 -157.531 PRESSURE: 12500 -11613.6 -321.175 93.5382 -321.175 -12384.2 273.547 81.233 284.939 -13127.9 GPRESSURE: 12500 367.434 44.6243 -114.063 46.782 368.328 119.117 -8.46208 168.373 -1022.04 PRESSAVG: 12500 607.969 -110.517 109.59 -110.517 554.227 63.7759 101.751 76.6418 -1133.88 GPRESSAVG: 12500 598.632 -103.621 106.926 -118.424 550.174 61.6478 95.837 57.7284 -1127.01 ENERGY: 12500 6193.5297 12107.7644 5088.7059 255.3749 -113264.0521 1192.4458 1.8399 0.0000 35186.9814 -53237.4100 308.2864 -88424.3915 -53055.6916 307.8312 -12375.2278 -95.4261 457757.6580 9.4397 7.2647 SMD 12600 -10.9484 -12.1924 5.77468 0 0 -181.578 PRESSURE: 12600 -11695.4 -311.297 98.9521 -311.297 -11262.8 398.005 77.7249 408.275 -13148.4 GPRESSURE: 12600 556.19 -78.4543 2.98638 -201.724 1120.41 350.002 243.147 68.9538 -1134.59 PRESSAVG: 12600 624.716 -142.165 56.6785 -142.165 446.141 79.7206 41.2982 91.2684 -1041.96 GPRESSAVG: 12600 615.365 -130.104 53.8794 -141.824 449.866 86.3497 54.5099 95.1603 -1050.6 ENERGY: 12600 6326.5441 12291.7177 5066.9807 246.5000 -113335.3412 1272.5438 2.6298 0.0000 34832.9073 -53295.5178 305.1843 -88128.4251 -53114.3741 307.4575 -12035.5608 180.6708 458280.4008 9.6309 4.8773 SMD 12700 -10.5025 -11.9368 5.63475 0 0 -133.312 PRESSURE: 12700 -11535 -71.3064 7.28166 -71.3064 -11661.5 594.924 -9.93338 615.214 -13270.5 GPRESSURE: 12700 617.862 101.064 9.03829 147.904 384.817 276.427 -6.84444 326.822 -1078.01 PRESSAVG: 12700 609.456 -187.211 145.868 -187.211 608.343 179.087 125.879 194.603 -1206.63 GPRESSAVG: 12700 616.88 -193.151 153.571 -194.754 600.08 171.112 115.566 191.867 -1200.83 ENERGY: 12700 6407.9121 12153.5857 5088.5937 248.7586 -113772.7480 1536.8832 1.7557 0.0000 35110.5635 -53224.6955 307.6169 -88335.2590 -53048.7525 307.6223 -12155.6487 -25.1099 457253.9025 3.7226 5.3777 SMD 12800 -9.92888 -12.0995 5.6628 0 0 -143.406 PRESSURE: 12800 -10912.3 -101.193 220.409 -101.193 -10994.1 352.132 209.472 364.467 -13144.7 GPRESSURE: 12800 962.636 -99.4331 312.429 -31.1285 1087.04 198.053 180.301 315.236 -852.025 PRESSAVG: 12800 619.415 -108.488 60.4146 -108.488 622.12 132.263 42.9845 147.308 -1270.49 GPRESSAVG: 12800 619.121 -112.087 65.9528 -101.656 630.071 138.209 38.7856 160.342 -1278.1 ENERGY: 12800 6270.2741 12178.1685 5093.1474 254.6106 -113419.7672 1300.0720 0.8055 0.0000 35149.2410 -53173.4482 307.9558 -88322.6892 -52987.2890 308.2537 -11683.7107 399.2185 456853.8204 -9.6514 -9.6372 SMD 12900 -9.65559 -12.5278 5.28368 0 0 -12.0477 PRESSURE: 12900 -11328.4 -336.35 66.0509 -336.35 -11780.1 298.817 53.412 290.986 -14034.5 GPRESSURE: 12900 489.571 -250.123 175.791 -231.226 512.703 205.492 309.488 -54.7848 -1770.24 PRESSAVG: 12900 642.756 -117.465 -37.8348 -117.465 567.149 160.408 -50.2273 160.046 -1188.57 GPRESSAVG: 12900 645.774 -117.495 -53.3326 -118.526 572.415 163.352 -43.3208 151.43 -1191.98 ENERGY: 12900 6284.4039 12173.2206 5047.9233 250.0297 -113371.2978 1216.9594 1.1203 0.0000 35193.2003 -53204.4403 308.3409 -88397.6406 -53013.9820 308.2891 -12380.9953 -255.9889 456851.9432 7.1118 8.7369 SMD 13000 -10.1264 -12.6197 5.2443 0 0 1.28381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 13000 -11620.2 -606.456 -133.592 -606.456 -11724.4 410.717 -148.652 407.625 -13742.6 GPRESSURE: 13000 251.858 -324.185 -110.943 -485.25 187.984 344.417 148.134 267.254 -1692.22 PRESSAVG: 13000 627.071 -160.166 120.011 -160.166 541.846 117.947 107.343 112.444 -1182.63 GPRESSAVG: 13000 618.447 -175.909 131.656 -153.402 537.641 121.508 105.802 113.379 -1176.82 TIMING: 13000 CPU: 297.061, 0.0227214/step Wall: 297.061, 0.0227214/step, 37.7869 hours remaining, 175.324219 MB of memory 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 6285.8669 12138.9574 5064.1497 253.5150 -113152.3394 1038.6980 1.0298 0.0000 35052.6613 -53317.4611 307.1096 -88370.1224 -53125.3146 307.7520 -12362.4138 -417.4604 457856.3382 -4.5714 -6.9095 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 -10.3515 -12.8357 5.72394 0 0 -165.687 PRESSURE: 13100 -11394.5 -175.466 -13.2581 -175.466 -11499.6 243.816 -17.3064 247.886 -12922.4 GPRESSURE: 13100 922.812 -84.2325 227.759 -27.8551 374.196 134.818 121.549 113.47 -757.248 PRESSAVG: 13100 617.746 -94.5967 62.0055 -94.5967 539.351 63.1052 51.7414 59.322 -1185.32 GPRESSAVG: 13100 629.872 -86.6502 62.799 -101.967 535.687 65.863 51.0282 52.2047 -1185.96 ENERGY: 13100 6237.1626 12138.4422 5084.2823 257.1310 -113641.7784 1316.8581 0.5999 0.0000 35234.4337 -53372.8685 308.7022 -88607.3022 -53187.4098 307.6818 -11938.8151 179.9199 456690.4315 -9.4064 -6.7992 SMD 13200 -10.5335 -13.1694 5.44348 0 0 -68.6043 PRESSURE: 13200 -11637.2 -203.26 -126.512 -203.26 -11592 330.463 -121.465 334.89 -13093.5 GPRESSURE: 13200 697.035 -114.506 96.8754 -272.601 639.263 52.0537 34.2306 45.8957 -816.721 PRESSAVG: 13200 557.146 -177.872 106.806 -177.872 598.074 104.002 105.975 109.026 -1203.92 GPRESSAVG: 13200 550.625 -179.186 101.556 -174.569 597.176 98.1643 107.9 108.953 -1198.82 ENERGY: 13200 6259.9471 12159.2065 5105.2558 254.1032 -113120.9120 1054.0416 0.9315 0.0000 34989.3997 -53298.0266 306.5554 -88287.4263 -53117.5460 307.9749 -12107.5487 173.1924 456231.7936 -16.2334 -17.0049 SMD 13300 -10.4908 -13.2206 5.91093 0 0 -231.342 PRESSURE: 13300 -11376.3 -161.918 -50.6009 -161.918 -11679.5 406.113 -49.4957 404.548 -13676.6 GPRESSURE: 13300 856.738 -237.811 182.454 -162.648 708.792 71.8066 -94.1729 95.9542 -1391.76 PRESSAVG: 13300 687.569 -168.282 60.2567 -168.282 617.22 139.856 64.3689 139.196 -1227.4 GPRESSAVG: 13300 678.327 -167.971 60.8343 -157.548 617.821 144.398 69.2516 144.102 -1226 ENERGY: 13300 6343.3523 12123.7591 5008.2941 235.5748 -113880.2728 1622.0583 1.0281 0.0000 35156.6759 -53389.5301 308.0209 -88546.2060 -53205.5278 308.0590 -12244.1363 57.9219 454809.1052 25.7956 23.3814 SMD 13400 -11.0021 -13.4902 5.49363 0 0 -86.7214 PRESSURE: 13400 -10774.4 -513.471 176.102 -513.471 -11566.2 -316.268 175.937 -311.438 -13548.6 GPRESSURE: 13400 1134.32 -331.617 180.59 -319.298 444.307 31.0332 156.14 -260.585 -1068.77 PRESSAVG: 13400 669.145 -151.983 -68.2093 -151.983 582.601 77.1883 -66.1439 78.5162 -1208.1 GPRESSAVG: 13400 677.397 -158.73 -70.1339 -158.017 585.418 71.2764 -66.1472 87.0688 -1219.4 ENERGY: 13400 6280.1939 12264.6422 5010.2305 264.1126 -113590.8154 1409.9351 1.2023 0.0000 35020.6651 -53339.8337 306.8293 -88360.4988 -53159.2397 308.6229 -11963.0555 169.9504 456108.7431 14.5499 14.4708 SMD 13500 -10.8646 -13.5737 5.30234 0 0 -20.613 PRESSURE: 13500 -11256 -1009.45 -143.482 -1009.45 -11740.9 -51.697 -146.565 -46.5733 -12808.3 GPRESSURE: 13500 662.742 -664.99 -13.8545 -631.914 477.744 31.4207 -9.35751 88.992 -729.675 PRESSAVG: 13500 681.546 -233.335 106.025 -233.335 407.171 40.1521 102.602 46.8558 -1154.8 GPRESSAVG: 13500 679.51 -214.991 105.648 -237.995 420.452 44.0825 99.1492 46.386 -1147.68 ENERGY: 13500 6237.0622 12171.7454 5013.9890 255.1934 -113494.5477 1379.2305 0.2592 0.0000 35117.9807 -53319.0873 307.6819 -88437.0680 -53130.9761 307.6388 -11935.0793 136.9367 457405.6933 -22.0284 -15.9063 SMD 13600 -10.7359 -13.3993 5.43728 0 0 -67.8376 PRESSURE: 13600 -11883.9 -601.194 -57.461 -601.194 -12164.6 96.896 -56.1511 95.5155 -13935.2 GPRESSURE: 13600 427.591 -221.912 76.9095 -259.857 292.785 236.343 10.9258 148.72 -1957.11 PRESSAVG: 13600 737.369 -300.671 31.525 -300.671 536.642 55.9285 26.8915 59.6608 -1246.25 GPRESSAVG: 13600 752.581 -308.562 41.9068 -307.768 528.328 47.7784 29.1495 52.635 -1249.21 ENERGY: 13600 6411.2178 12227.2176 5027.7435 234.0111 -113508.0043 1388.6934 0.8248 0.0000 35029.8060 -53188.4902 306.9094 -88218.2962 -53004.5267 307.3810 -12661.2267 -412.2455 458040.1803 9.2537 10.5674 SMD 13700 -10.44 -13.2734 5.36734 0 0 -43.8891 PRESSURE: 13700 -11456.2 -243.344 118.192 -243.344 -11594.7 26.4353 121.094 28.2229 -13621.4 GPRESSURE: 13700 700.409 -28.2419 223.329 -149.292 776.6 150.959 154.841 151.275 -1325.88 PRESSAVG: 13700 742.778 -251.481 78.3794 -251.481 502.691 28.4816 80.5962 30.0483 -1226.17 GPRESSAVG: 13700 737.469 -254.496 75.1529 -245.822 494.068 32.9245 85.03 23.2246 -1232.09 ENERGY: 13700 6308.7221 12152.7841 4974.5791 259.2277 -113403.1964 1203.7321 0.5014 0.0000 35285.5228 -53218.1271 309.1498 -88503.6499 -53031.9111 307.9455 -12224.1135 50.3753 457219.5175 6.4324 -0.1840 SMD 13800 -9.89061 -13.4307 5.62939 0 0 -135.272 PRESSURE: 13800 -11047 -406.302 -209.92 -406.302 -11583.3 -64.646 -205.548 -64.4411 -12936 GPRESSURE: 13800 1211.9 -231.254 -199.067 -67.1795 1123.21 -1.34554 -209.903 13.7355 -517.712 PRESSAVG: 13800 836.557 -174.772 -40.4468 -174.772 505.382 45.429 -38.9879 46.5519 -1353.15 GPRESSAVG: 13800 830.264 -181.083 -49.928 -169.616 510.774 47.6251 -34.2393 53.8583 -1347.05 ENERGY: 13800 6208.5623 12206.6522 5085.1980 278.7355 -113596.8962 1473.8672 0.4216 0.0000 35111.3044 -53232.1551 307.6234 -88343.4595 -53048.7622 308.5265 -11855.4307 605.7991 455752.5719 -3.7379 -2.0023 SMD 13900 -9.72186 -13.2465 5.55455 0 0 -109.621 PRESSURE: 13900 -11472.5 -384.222 -70.8916 -384.222 -12541.5 315.398 -71.4703 318.629 -13802.7 GPRESSURE: 13900 604.463 -305.433 -84.1537 -70.205 151.729 173.596 9.62595 350.134 -1741.85 PRESSAVG: 13900 699.593 -283.255 -96.0419 -283.255 469.072 65.7326 -93.3702 65.6322 -1188.88 GPRESSAVG: 13900 687.129 -267.573 -86.1708 -292.897 471.862 53.8752 -105.343 59.5959 -1193.39 ENERGY: 13900 6320.6262 12228.2467 5095.7123 239.4819 -113476.1451 1198.5438 0.6572 0.0000 35181.8937 -53210.9833 308.2419 -88392.8770 -53023.2838 307.4620 -12605.5944 -328.5513 457723.9580 -6.7396 -11.4678 SMD 14000 -9.82428 -12.4856 5.28729 0 0 -17.1239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 14000 -11435.7 -468.017 -134.75 -468.017 -11746 95.3211 -130.051 100.7 -13574.5 GPRESSURE: 14000 685.93 -257.273 21.6963 -223.127 393.796 106.554 -214.353 -14.2285 -1382.54 PRESSAVG: 14000 704.266 -190.11 -87.0992 -190.11 612.425 130.662 -83.0252 133.622 -1276.24 GPRESSAVG: 14000 714.42 -192.765 -84.7408 -180.251 604.529 127.974 -69.5399 138.671 -1275.32 TIMING: 14000 CPU: 319.813, 0.0227516/step Wall: 319.813, 0.0227516/step, 37.8308 hours remaining, 175.324219 MB of memory 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 6250.5262 12195.2553 5067.8928 255.3990 -113323.1815 1057.0150 0.2538 0.0000 35222.6105 -53274.2288 308.5986 -88496.8392 -53083.4718 308.9004 -12252.0854 -100.9386 456161.6016 13.4843 14.5414 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 -9.83802 -13.114 5.26927 0 0 -11.2088 PRESSURE: 14100 -11160.7 -129.174 -200.184 -129.174 -11367.7 80.9803 -199.142 93.4992 -13420.2 GPRESSURE: 14100 670.257 -83.7041 8.61422 73.2249 772.386 -25.0342 -200.785 -82.2069 -1080.29 PRESSAVG: 14100 649.559 -129.2 6.60608 -129.2 499.988 -22.7753 9.72246 -16.6134 -1194.12 GPRESSAVG: 14100 650.498 -132.974 -7.1082 -139.417 510.947 -18.4683 5.89617 -14.0509 -1186.14 ENERGY: 14100 6196.6682 12258.6783 5119.7522 243.5677 -113713.2882 1400.5469 0.7474 0.0000 35215.6721 -53277.6553 308.5378 -88493.3275 -53087.1424 308.4174 -11982.8755 120.7826 455876.2611 -14.8581 -8.2301 SMD 14200 -9.64678 -13.6113 5.26973 0 0 -11.7166 PRESSURE: 14200 -11440.4 -60.2631 -327.517 -60.2631 -11073.1 101.318 -326.337 113.286 -13285 GPRESSURE: 14200 637.363 -145.062 -255.044 -91.993 788.253 18.33 -156.397 -95.922 -1242.34 PRESSAVG: 14200 620.34 -109.765 -96.2756 -109.765 644.829 -54.1858 -92.9725 -43.8659 -1302.55 GPRESSAVG: 14200 620.965 -110.573 -79.6418 -109.742 643.226 -37.7414 -102.873 -46.9082 -1303.6 ENERGY: 14200 6226.8665 12243.4967 5103.8076 241.2013 -113283.9173 1218.0717 0.7494 0.0000 34991.2146 -53258.5095 306.5713 -88249.7241 -53072.2233 307.1300 -11932.7988 61.0904 456978.6790 -12.4589 -13.1348 SMD 14300 -9.85595 -13.3368 5.35493 0 0 -41.6638 PRESSURE: 14300 -11894.2 219.557 -335.27 219.557 -11791.4 278.986 -330.135 293.697 -13276.2 GPRESSURE: 14300 434.486 227.697 -369.604 174.743 650.792 154.793 -243.581 3.8605 -999.734 PRESSAVG: 14300 633.743 -122.637 -21.6225 -122.637 575.452 56.7839 -17.6649 70.3807 -1243.33 GPRESSAVG: 14300 635.451 -127.688 -27.8899 -114.967 578.348 46.0801 -15.439 66.4799 -1244.44 ENERGY: 14300 6369.8414 12169.4506 5062.1767 269.3172 -113317.9594 1232.2692 0.6877 0.0000 34906.9770 -53307.2396 305.8332 -88214.2166 -53129.4187 307.1438 -12320.5795 28.5148 457209.4680 -11.3803 -10.2137 SMD 14400 -9.93434 -12.9405 5.48951 0 0 -88.7628 PRESSURE: 14400 -12414.9 -225.586 -29.4694 -225.586 -11999 -0.453825 -28.8498 22.8381 -13826.1 GPRESSURE: 14400 7.08045 -178.735 50.167 -121.038 463.344 -4.40819 0.582718 -69.1627 -1474.5 PRESSAVG: 14400 554.515 -16.5174 35.7851 -16.5174 681.249 4.89902 39.1857 21.5462 -1224.14 GPRESSAVG: 14400 559.886 -11.8691 47.8907 -20.8175 681.153 -3.07704 26.4445 28.9989 -1231.91 ENERGY: 14400 6428.8065 12219.0039 5048.9360 257.6141 -113467.7912 1089.2716 0.9865 0.0000 35137.3750 -53285.7975 307.8518 -88423.1725 -53102.1057 307.4337 -12746.6617 -334.6936 457833.6320 3.8758 3.0432 SMD 14500 -9.95235 -13.1901 5.09857 0 0 46.6992 PRESSURE: 14500 -11477.2 -392.655 -159.769 -392.655 -11838.9 246.551 -153.87 262.655 -13454.2 GPRESSURE: 14500 739.975 -80.2272 -163.989 -106.157 634.775 238.01 -143.211 6.16807 -990.065 PRESSAVG: 14500 589.45 -111.64 41.614 -111.64 581.548 -50.2187 41.8359 -32.0103 -1227.05 GPRESSAVG: 14500 579.578 -108.821 32.2027 -118.697 578.71 -37.3494 59.6873 -38.3352 -1226.59 ENERGY: 14500 6407.6010 12132.1282 5048.4640 253.6353 -113341.4998 1131.2337 1.1830 0.0000 35017.2367 -53350.0179 306.7992 -88367.2546 -53166.5491 307.6371 -12256.7601 128.2285 457186.4626 -18.6839 -22.7664 SMD 14600 -9.80021 -13.4746 5.44123 0 0 -72.6871 PRESSURE: 14600 -12058 -66.1144 78.4201 -66.1144 -12212.2 -248.912 89.2366 -233.46 -13421.1 GPRESSURE: 14600 376.709 142.785 185.881 54.5122 200.804 -224.066 -61.9751 -85.1784 -1465.33 PRESSAVG: 14600 606.656 -101.051 134.448 -101.051 646.798 45.5658 142.734 61.1478 -1268.83 GPRESSAVG: 14600 607.572 -107.488 126.88 -86.2926 644.172 38.718 132.923 69.8277 -1270.02 ENERGY: 14600 6367.4758 12262.8230 5046.8443 248.2844 -113273.0183 1104.8039 1.9249 0.0000 34844.7970 -53396.0648 305.2884 -88240.8619 -53214.1855 307.4938 -12563.7549 -295.9383 457346.7212 -5.1259 -6.0909 SMD 14700 -10.3099 -13.3406 5.92715 0 0 -241.839 PRESSURE: 14700 -11830.1 -33.7521 324.762 -33.7521 -11319.4 -503.123 326.41 -486.471 -13314.7 GPRESSURE: 14700 306.828 -138.601 141.095 -50.9166 770.233 -410.936 25.4994 -255.131 -1339.74 PRESSAVG: 14700 534.8 -85.29 222.537 -85.29 506.301 -20.4608 228.449 -3.57181 -1153.92 GPRESSAVG: 14700 536.009 -76.6665 216.785 -96.0286 502.94 -21.7815 245.197 -9.45867 -1151.67 ENERGY: 14700 6315.2145 12198.0295 5087.0557 230.6564 -113147.6626 1015.2910 2.0416 0.0000 34949.4101 -53349.9638 306.2050 -88299.3739 -53169.1055 307.0711 -12154.7180 -87.5592 456854.5391 -37.6063 -37.5748 SMD 14800 -10.3363 -13.3449 5.25752 0 0 -9.5618 PRESSURE: 14800 -11550.7 -466.337 193.373 -466.337 -11341.9 -304.743 192.106 -285.606 -13172.7 GPRESSURE: 14800 501.247 -410.409 98.4145 -343.471 458.567 -4.52273 -60.8023 13.6536 -1274.97 PRESSAVG: 14800 567.799 -155.053 76.0117 -155.053 670.153 -72.6635 76.6296 -52.614 -1124.61 GPRESSAVG: 14800 569.398 -165.86 90.573 -141.665 677.526 -64.0735 68.3371 -55.7959 -1130.29 ENERGY: 14800 6392.0425 12293.1487 5114.9029 249.9780 -113566.3933 1292.9807 2.1587 0.0000 34944.3461 -53276.8358 306.1606 -88221.1819 -53084.9304 307.6776 -12021.7581 -105.0525 456891.3778 37.7820 38.8792 SMD 14900 -10.6189 -13.1864 5.00828 0 0 76.6755 PRESSURE: 14900 -11510.5 -679.714 -89.7036 -679.714 -11092.4 24.9792 -80.9543 44.2244 -12778.1 GPRESSURE: 14900 661.731 -423.585 51.9642 -292.396 877.4 -52.1061 -79.5294 7.07058 -908.456 PRESSAVG: 14900 511.14 -130.741 52.2928 -130.741 485.283 -36.4596 56.733 -16.2109 -1108.78 GPRESSAVG: 14900 520.479 -123.84 49.1892 -138.45 487.231 -43.7867 49.6177 -4.95812 -1107.71 ENERGY: 14900 6222.8221 12317.9976 5046.0484 260.1262 -113463.4988 1212.5456 2.1999 0.0000 35082.5369 -53319.2222 307.3714 -88401.7591 -53134.5772 307.7202 -11793.6592 210.2249 457253.0313 -37.4528 -33.3328 SMD 15000 -10.7947 -13.0513 4.93253 0 0 102.644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 15000 -11782.4 -112.248 307.411 -112.248 -11508.1 -82.0789 313.101 -58.4778 -13405.8 GPRESSURE: 15000 557.88 153.853 224.136 110.831 878.221 -153.054 204.731 -117.636 -1192.08 PRESSAVG: 15000 625.598 -154.362 72.8058 -154.362 609.848 -2.34227 80.7212 18.5363 -1117.02 GPRESSAVG: 15000 607.321 -153.024 74.3027 -144.674 615.096 -1.04815 93.0981 6.0611 -1108.62 TIMING: 15000 CPU: 342.542, 0.022729/step Wall: 342.542, 0.022729/step, 37.787 hours remaining, 175.324219 MB of memory 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 6364.1459 12193.1092 5061.3517 240.9082 -113605.5384 1282.8883 1.9845 0.0000 34999.5254 -53461.6253 306.6441 -88461.1506 -53285.9851 307.6620 -12232.1234 81.3417 456447.0661 39.4755 37.9321 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 -10.7182 -12.6112 5.38546 0 0 -55.0474 PRESSURE: 15100 -11385.5 -268.853 293.353 -268.853 -11576.3 218.77 292.091 235.619 -12990.4 GPRESSURE: 15100 770.463 -137.889 144.542 -124.805 648.151 81.4098 111.035 248.345 -968.992 PRESSAVG: 15100 511.458 -40.8533 -20.2014 -40.8533 617.997 -79.6919 -19.836 -58.1672 -1164.39 GPRESSAVG: 15100 514.402 -44.5374 -15.1595 -52.9524 614.989 -73.375 -25.3834 -51.5582 -1163.13 ENERGY: 15100 6329.4233 12228.6816 5040.9513 238.3151 -113512.6792 1219.4942 1.0883 0.0000 35078.9236 -53375.8017 307.3397 -88454.7254 -53193.4690 307.6494 -11984.0950 149.8743 455998.2798 -11.6467 -11.2463 SMD 15200 -10.1567 -12.5371 5.4969 0 0 -94.1098 PRESSURE: 15200 -11384.2 99.6 256.176 99.6 -11899.6 -310.571 260.983 -299.286 -13058.1 GPRESSURE: 15200 490.289 124.528 356.615 -35.7214 224.28 -276.507 261.001 -267.128 -1121.36 PRESSAVG: 15200 590.614 -94.6777 56.5589 -94.6777 573.599 -135.14 59.0595 -119.646 -1115.67 GPRESSAVG: 15200 601.67 -103.146 54.9853 -94.4871 561.608 -138.488 59.4648 -125.59 -1114.44 ENERGY: 15200 6262.8229 12197.8670 5040.9525 245.4118 -113311.5393 1201.2630 0.5140 0.0000 35018.2654 -53344.4427 306.8083 -88362.7081 -53159.0124 307.7846 -12113.9687 -135.5987 456643.2607 16.1812 16.2798 SMD 15300 -9.65289 -12.924 5.17685 0 0 16.7259 PRESSURE: 15300 -11393.3 222.85 -394.759 222.85 -11834.9 -10.1948 -390.399 2.67383 -13417.3 GPRESSURE: 15300 762.452 172.599 -72.0119 147.605 529.925 96.5373 -242.321 120.026 -1131.63 PRESSAVG: 15300 708.2 -11.8712 117.422 -11.8712 523.119 -108.394 125.047 -95.2816 -1217.68 GPRESSAVG: 15300 705.941 -9.28047 114.887 -12.7301 531.201 -108.613 126.324 -82.1173 -1219.28 ENERGY: 15300 6275.8729 12299.2284 5032.8882 237.7603 -113658.7992 1322.8399 1.2821 0.0000 35023.2178 -53465.7095 306.8517 -88488.9273 -53273.2226 306.9674 -12215.1575 53.5816 455699.3731 4.5476 5.9554 SMD 15400 -9.7494 -12.9849 5.59697 0 0 -129.567 PRESSURE: 15400 -11135.4 117.743 -330.859 117.743 -11674.7 -373.122 -333.086 -354.384 -13135.1 GPRESSURE: 15400 1115.22 221.813 113.705 -74.6458 854.171 -246.894 -168.111 -199.022 -869.473 PRESSAVG: 15400 713.526 25.3927 -20.3658 25.3927 568.002 -72.4682 -20.0175 -55.0508 -1301.54 GPRESSAVG: 15400 708.538 39.791 -10.651 32.4466 569.037 -71.8748 -23.638 -54.543 -1298.62 ENERGY: 15400 6374.7366 12164.6510 5099.0907 246.4616 -113555.0794 1294.9939 1.5015 0.0000 34945.0333 -53428.6109 306.1666 -88373.6441 -53244.0605 306.9725 -11981.7265 366.6390 454779.8701 -6.6692 -7.0140 SMD 15500 -10.3114 -12.8098 5.88749 0 0 -230.84 PRESSURE: 15500 -11376.4 -138.143 204.957 -138.143 -11693.4 -57.6455 209.174 -33.9995 -13388.6 GPRESSURE: 15500 918.675 -331.132 184.776 -325.337 644.447 -28.1923 279.239 109.24 -1136.41 PRESSAVG: 15500 673.709 -63.5787 -26.9681 -63.5787 560.699 -97.6875 -28.0131 -73.6579 -1211.67 GPRESSAVG: 15500 683.183 -77.8358 -34.0753 -55.6695 556.109 -92.6322 -27.9227 -80.5655 -1218.48 ENERGY: 15500 6401.9332 12275.1564 5045.5385 251.9571 -113977.1872 1518.8928 1.4383 0.0000 35156.0579 -53326.2129 308.0155 -88482.2709 -53143.1090 307.3195 -12152.8099 142.2387 454461.9106 7.5795 6.9384 SMD 15600 -10.0718 -12.3767 5.62276 0 0 -139.223 PRESSURE: 15600 -11437.4 243.022 -327.537 243.022 -11881.4 132.245 -326.742 156.08 -13344 GPRESSURE: 15600 787.422 23.3411 -243.969 22.2844 456.109 17.6124 -238.314 107.381 -1370 PRESSAVG: 15600 705.92 5.08932 -3.49398 5.08932 486.515 70.6081 1.45374 96.0476 -1192.67 GPRESSAVG: 15600 699.391 7.87719 -10.511 -2.99593 486.821 59.7194 -4.7964 99.4276 -1193 ENERGY: 15600 6248.1177 12184.7171 5078.8061 239.0665 -113361.5780 1200.4956 1.5120 0.0000 35103.4708 -53305.3922 307.5548 -88408.8630 -53121.5703 307.9186 -12220.9079 -42.1566 455520.7541 -0.0778 -2.2638 SMD 15700 -9.71026 -12.3011 5.651 0 0 -149.379 PRESSURE: 15700 -12036 235.643 -75.2112 235.643 -12046.9 117.731 -77.07 144.14 -13383.4 GPRESSURE: 15700 555.171 -5.68555 29.7628 -12.8627 338.42 126.105 -63.1845 95.1677 -1526.38 PRESSAVG: 15700 667.946 42.6708 -23.2468 42.6708 433.165 -15.2127 -22.0571 12.2227 -1126.15 GPRESSAVG: 15700 664.21 44.5403 -17.2369 40.9547 439.395 -14.166 -15.3996 14.8374 -1130.48 ENERGY: 15700 6308.1363 12184.2673 5063.7765 266.9966 -113783.6233 1430.4137 1.6282 0.0000 35292.5488 -53235.8559 309.2114 -88528.4048 -53054.0278 308.0475 -12488.7914 -210.9282 454741.1750 -8.3470 -8.9582 SMD 15800 -9.60436 -12.5797 5.78842 0 0 -197.467 PRESSURE: 15800 -11640.2 350.328 -336.849 350.328 -11738.6 -322.55 -339.628 -301.121 -12957.6 GPRESSURE: 15800 891.722 247.171 -366.105 54.6182 613.762 45.5468 -258.563 -70.5924 -896.668 PRESSAVG: 15800 642.518 136.459 7.15044 136.459 557.101 -30.5573 3.97016 -4.44883 -1109.41 GPRESSAVG: 15800 648.375 147.945 4.59625 128.028 550.634 -37.3141 4.12381 -8.4362 -1107.39 ENERGY: 15800 6377.3380 12367.2307 5087.8808 237.2879 -113910.1286 1567.5613 1.2070 0.0000 35124.6596 -53146.9633 307.7404 -88271.6230 -52961.8846 309.0829 -12112.1673 202.9387 454763.4002 30.0691 30.5397 SMD 15900 -9.57681 -12.7247 5.50004 0 0 -97.6303 PRESSURE: 15900 -11122.9 222.37 -43.5367 222.37 -12002.7 -288.612 -46.1566 -271.934 -13302.5 GPRESSURE: 15900 911.963 151.665 111.048 116.945 590.517 -258.211 -192.811 -294.657 -1143.51 PRESSAVG: 15900 688.03 81.3462 -28.2409 81.3462 501.314 -5.3958 -32.3316 12.9813 -1231.76 GPRESSAVG: 15900 682.963 66.2591 -24.5001 99.2663 501.677 -1.95399 -37.0988 15.4356 -1222.09 ENERGY: 15900 6239.0864 12336.8480 5050.1138 245.6784 -113791.7850 1389.3267 0.6942 0.0000 35280.7060 -53249.3315 309.1076 -88530.0375 -53060.9274 309.4694 -12142.7117 119.6569 454882.5833 -14.1370 -12.4843 SMD 16000 -9.72739 -13.0516 5.04445 0 0 60.2915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 16000 -12054.1 345.32 -179.7 345.32 -12253.2 49.8718 -177.867 57.9131 -13222.1 GPRESSURE: 16000 401.149 353.873 -70.3726 316.188 299.575 -138.898 -15.7228 29.7296 -1138.33 PRESSAVG: 16000 546.959 158.278 60.8245 158.278 478.946 34.8489 60.5787 44.9093 -1038.46 GPRESSAVG: 16000 550.964 162.894 57.9401 152.412 478.505 37.3076 62.8555 45.387 -1045.24 TIMING: 16000 CPU: 365.335, 0.0227935/step Wall: 365.335, 0.0227935/step, 37.8879 hours remaining, 175.324219 MB of memory 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 6329.8936 12290.5588 5080.1841 257.5946 -113609.1318 1302.3018 0.4697 0.0000 35068.6740 -53279.4553 307.2499 -88348.1293 -53093.7896 308.6044 -12509.8075 -145.8687 455462.9631 -4.1859 -5.2581 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 -9.96351 -13.412 5.36753 0 0 -52.2925 PRESSURE: 16100 -11727.2 444.242 -230.048 444.242 -11747.3 4.89113 -237.433 22.9152 -12633.1 GPRESSURE: 16100 723.815 282.006 -76.0264 332.264 642.478 132.649 60.5151 17.068 -538.468 PRESSAVG: 16100 623.599 82.4232 34.5801 82.4232 586.733 1.43332 32.3238 13.5474 -1123.52 GPRESSAVG: 16100 625.664 93.9076 33.8356 74.5258 578.729 7.41968 37.3487 20.0379 -1116.72 ENERGY: 16100 6301.3497 12270.2530 5065.6906 239.9982 -113500.2547 1266.5552 1.6731 0.0000 35151.8674 -53202.8675 307.9788 -88354.7349 -53019.4915 307.8124 -12035.8717 275.9418 455487.1115 28.9360 29.2257 SMD 16200 -9.82768 -13.3866 5.13972 0 0 26.4984 PRESSURE: 16200 -11342.3 155.779 527.645 155.779 -11527.9 -48.3941 529.604 -29.9302 -12852.9 GPRESSURE: 16200 833.071 -30.0389 381.625 39.0006 546.156 45.4787 489.661 94.0243 -770.48 PRESSAVG: 16200 511.676 21.7042 -6.22593 21.7042 565.139 50.4689 -8.06787 66.8436 -1152.89 GPRESSAVG: 16200 516.092 6.82919 -4.95281 26.6449 567.457 40.1638 6.20294 61.0564 -1163.18 ENERGY: 16200 6333.9276 12250.7313 5096.4940 252.1443 -113491.0952 1371.5479 1.1957 0.0000 34947.3024 -53237.7520 306.1865 -88185.0544 -53056.1952 308.0356 -11907.6947 202.9158 455619.9397 -25.3573 -26.5425 LDB: ============= START OF LOAD BALANCING ============== 378.55 LDB: ============== END OF LOAD BALANCING =============== 378.55 SMD 16300 -10.0901 -13.2518 5.55338 0 0 -117.553 PRESSURE: 16300 -11141.7 46.2609 351.93 46.2609 -10849.8 -441.514 360.071 -419.185 -12922 GPRESSURE: 16300 1168.53 42.1994 237.628 18.0719 1231.27 -201.349 207.195 -76.8683 -575.167 PRESSAVG: 16300 724.887 -34.2737 15.1399 -34.2737 535.057 -26.4845 19.9994 -8.47916 -1253.21 GPRESSAVG: 16300 709.389 -37.0013 20.076 -31.1 543.871 -11.3249 6.7525 -15.0317 -1247.6 ENERGY: 16300 6359.4557 12147.2192 5083.7616 234.6984 -113876.2489 1638.4281 1.1965 0.0000 35090.3038 -53321.1856 307.4394 -88411.4895 -53131.9315 308.1932 -11637.8130 608.2115 455351.7785 2.2431 1.8876 LDB: ============= START OF LOAD BALANCING ============== 380.808 LDB: TIME 380.808 LOAD: AVG 1.56109 MAX 1.63958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2818 LDB: TIME 380.809 LOAD: AVG 1.56109 MAX 1.63881 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2818 LDB: ============== END OF LOAD BALANCING =============== 380.81 SMD 16400 -10.465 -13.0471 5.52833 0 0 -109.197 PRESSURE: 16400 -11873.3 15.6024 -277.81 15.6024 -11379.8 -72.9959 -269.121 -49.3714 -13391.9 GPRESSURE: 16400 516.584 -152.865 -85.944 49.7488 352.168 -51.877 74.4803 0.3229 -1267.37 PRESSAVG: 16400 690.08 -6.49689 33.143 -6.49689 468.455 -7.32602 41.195 15.8645 -1158.26 GPRESSAVG: 16400 705.21 -6.45806 31.2265 -11.9796 462.772 -21.7236 41.7063 18.9178 -1160.27 ENERGY: 16400 6352.8996 12242.2900 5099.5574 232.1086 -113505.1273 1313.8339 1.6691 0.0000 34964.4153 -53298.3533 306.3365 -88262.7686 -53114.9421 307.5774 -12215.0127 -132.8740 456583.8503 0.0908 2.5717 SMD 16500 -10.517 -13.0481 5.72983 0 0 -179.543 PRESSURE: 16500 -11415.1 415.083 -395.744 415.083 -11660.6 212.218 -386.621 229.672 -13334 GPRESSURE: 16500 599.818 270.71 -105.996 323.48 445.715 116.798 -56.7732 13.3303 -1232.41 PRESSAVG: 16500 560.402 52.7194 -48.5765 52.7194 578.292 -37.5589 -39.6847 -14.4801 -1173.43 GPRESSAVG: 16500 556.625 61.7014 -54.546 53.628 575.14 -46.4511 -36.4663 -17.7014 -1172.91 ENERGY: 16500 6320.4609 12272.6698 5040.1725 250.7627 -113330.6116 1116.5123 1.4273 0.0000 35055.4452 -53273.1607 307.1340 -88328.6060 -53084.9195 307.4996 -12136.5763 -62.2918 456777.5496 -11.5782 -13.7157 SMD 16600 -10.7241 -13.1718 5.54055 0 0 -114.136 PRESSURE: 16600 -12024.9 70.8165 -58.7945 70.8165 -12489.6 230.281 -53.6292 249.55 -13656.2 GPRESSURE: 16600 314.984 -169.486 12.6564 -130.306 52.8531 154.501 228.991 -32.4447 -1304.5 PRESSAVG: 16600 632.108 90.5374 -75.9775 90.5374 443.819 -58.0908 -70.5228 -41.0652 -1021.52 GPRESSAVG: 16600 633.581 92.1663 -66.9028 92.0093 450.525 -50.0488 -83.6066 -47.5932 -1017.59 ENERGY: 16600 6459.2949 12152.4846 5066.5173 228.5669 -113821.1631 1537.8490 1.8743 0.0000 35087.6923 -53286.8838 307.4165 -88374.5761 -53098.0660 308.0676 -12723.5808 -312.2210 456416.1200 18.1364 22.1716 SMD 16700 -10.7315 -13.527 5.48908 0 0 -96.6049 PRESSURE: 16700 -11191.4 433.378 -310.071 433.378 -11582.2 437.039 -304.475 451.88 -13265.6 GPRESSURE: 16700 1026.55 172.362 -6.887 88.6115 1027.75 205.085 -97.8766 175.899 -745.687 PRESSAVG: 16700 643.88 -30.5036 -36.0551 -30.5036 427.092 113.691 -30.1903 130.855 -1201.88 GPRESSAVG: 16700 642.226 -33.4256 -34.8293 -37.2207 429.014 116.852 -24.3403 130.317 -1200.51 ENERGY: 16700 6364.1310 12215.2399 5018.5181 260.2854 -113592.5228 1413.0741 0.7180 0.0000 35159.3707 -53161.1857 308.0445 -88320.5564 -52972.7188 308.3239 -12013.0835 436.2060 456227.4115 -43.6349 -43.0896 SMD 16800 -10.3803 -13.7601 5.47425 0 0 -91.7981 PRESSURE: 16800 -11604.6 -113.953 163.792 -113.953 -12044 76.3202 170.746 93.7742 -13287.8 GPRESSURE: 16800 524.115 -304.722 -45.3783 -121.272 340.848 0.379246 -20.3365 -40.6893 -1002.97 PRESSAVG: 16800 642.115 -59.2903 -0.187831 -59.2903 477.131 169.288 4.91268 185.52 -1092.87 GPRESSAVG: 16800 642.967 -60.5934 -8.93349 -64.2516 465.354 171.862 5.69553 194.642 -1101.96 ENERGY: 16800 6298.8061 12179.1844 5075.3990 231.5597 -113681.5296 1472.8483 0.7870 0.0000 35271.0983 -53151.8468 309.0234 -88422.9451 -52970.0528 308.4379 -12312.1440 -46.0029 455932.6209 8.7926 2.1210 SMD 16900 -10.6155 -13.7319 5.28351 0 0 -25.8832 PRESSURE: 16900 -11688 139.487 -28.7004 139.487 -12399.7 139.904 -24.418 149.284 -14071.1 GPRESSURE: 16900 628.885 54.9334 -21.6372 114.721 -57.3478 -49.7713 -81.1522 -55.8455 -1655.06 PRESSAVG: 16900 661.945 41.6399 52.0911 41.6399 527.895 -1.07211 58.4321 12.3143 -1094.39 GPRESSAVG: 16900 661.468 39.4706 52.7936 58.2516 534.184 -0.660314 48.1582 7.86086 -1094.48 ENERGY: 16900 6369.8828 12135.0403 5106.4125 247.3527 -113501.1997 1356.9293 0.6264 0.0000 35157.9816 -53126.9740 308.0324 -88284.9556 -52941.6914 308.9783 -12719.5792 -361.1731 456268.4536 31.8166 33.7228 SMD 17000 -10.3753 -13.8455 5.35851 0 0 -52.2855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 17000 -11022.8 -39.4608 -2.12529 -39.4608 -11118.1 208.224 -4.63106 215.204 -13322.9 GPRESSURE: 17000 1023.74 -34.9366 -115.332 96.5517 916.722 14.8095 -128.792 165.157 -1091.65 PRESSAVG: 17000 637.95 36.7232 -59.9682 36.7232 574.62 65.7875 -59.8981 72.4675 -1332.74 GPRESSAVG: 17000 632.511 32.8112 -53.273 29.4362 569.776 63.7524 -52.2056 79.5633 -1328.57 TIMING: 17000 CPU: 388.117, 0.0227813/step Wall: 388.117, 0.0227813/step, 37.8612 hours remaining, 175.324219 MB of memory 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 6289.2440 12370.3404 5088.0111 261.5462 -113639.3324 1402.8564 0.5998 0.0000 35112.2154 -53114.5189 307.6314 -88226.7344 -52930.1699 308.9114 -11821.2419 282.9382 455695.1308 -40.0556 -42.0940 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 -10.031 -13.6657 5.16848 0 0 13.3833 PRESSURE: 17100 -11755.2 101.98 57.4273 101.98 -11362.3 -268.299 53.1007 -251.538 -12812.3 GPRESSURE: 17100 522.551 -67.6077 -45.3968 -86.0671 645.55 -207.542 60.0664 -279.356 -1048.13 PRESSAVG: 17100 614.402 26.5304 41.7736 26.5304 505.886 114.078 40.1811 124.116 -1181.49 GPRESSAVG: 17100 622.039 20.9338 35.342 28.1353 506.601 116.929 44.5261 122.561 -1188.79 ENERGY: 17100 6339.1815 12206.9358 5051.6882 251.2741 -113480.2318 1321.0289 1.7653 0.0000 35283.0194 -53025.3385 309.1279 -88308.3579 -52846.7092 309.0052 -11976.5990 39.9915 455867.0206 -20.4018 -20.0488 SMD 17200 -10.0362 -13.6156 5.32225 0 0 -40.3853 PRESSURE: 17200 -11308.9 149.323 51.2969 149.323 -11631.8 189.881 44.7461 206.392 -13245.7 GPRESSURE: 17200 729.414 -31.9269 99.3357 -45.8749 698.868 -4.80281 -42.6315 9.42552 -1148.6 PRESSAVG: 17200 584.83 78.7769 -22.3979 78.7769 648.107 44.0966 -29.7901 60.2619 -1252.25 GPRESSAVG: 17200 580.66 74.2188 -23.8853 67.2374 654.896 37.0541 -31.7092 49.8582 -1246.64 ENERGY: 17200 6356.9584 12219.6910 5082.6453 234.5933 -113448.5446 1246.7680 1.3314 0.0000 35273.4367 -53033.1205 309.0439 -88306.5572 -52844.4666 309.8967 -12062.1202 93.2262 455443.1359 -6.4383 -3.6946 SMD 17300 -10.308 -13.78 5.3972 0 0 -66.7694 PRESSURE: 17300 -11391.2 -80.746 -206.762 -80.746 -11616 137.942 -206.795 147.868 -12951 GPRESSURE: 17300 646.66 -51.3592 138.56 -31.7582 671.541 197.646 -7.71118 56.4142 -1093.23 PRESSAVG: 17300 576.847 46.4921 83.4168 46.4921 477.004 173.196 80.9767 188.525 -1094.21 GPRESSAVG: 17300 567.587 57.8699 92.7614 48.4149 480.49 173.473 76.0438 193.135 -1088.01 ENERGY: 17300 6342.4031 12383.1917 5074.9012 241.5731 -113526.3094 1250.7286 0.6013 0.0000 35255.5889 -52977.3215 308.8875 -88232.9104 -52801.4059 308.9440 -11986.0647 74.9914 455303.3352 -13.4527 -13.3109 SMD 17400 -10.3942 -13.8237 5.4408 0 0 -82.2636 PRESSURE: 17400 -11737.5 -0.381387 237.645 -0.381387 -11815.4 0.037824 233.777 13.7856 -13350.3 GPRESSURE: 17400 453.561 -45.0833 221.581 -117.072 488.416 87.2575 174.253 32.411 -1348.99 PRESSAVG: 17400 516.966 -29.2593 99.2159 -29.2593 592.592 97.548 97.5616 109.382 -1103.96 GPRESSAVG: 17400 524.649 -23.8413 95.6128 -25.7864 590.298 101.842 105.198 113.496 -1110.6 ENERGY: 17400 6351.5497 12272.2436 5139.8912 250.7167 -113382.3989 1243.3718 0.9713 0.0000 35078.0687 -53045.5859 307.3322 -88123.6546 -52863.0867 309.1842 -12301.0637 -135.6728 456193.4337 1.8657 1.4479 SMD 17500 -10.161 -13.6799 5.4429 0 0 -83.3386 PRESSURE: 17500 -11669.8 271.581 188.767 271.581 -11653.6 -172.688 194.148 -167.629 -12537.6 GPRESSURE: 17500 757.815 266.624 61.225 222.069 725.77 -66.636 -85.4062 27.7505 -537.075 PRESSAVG: 17500 491.167 22.4133 150.774 22.4133 572.453 95.0808 150.765 100.884 -1040.48 GPRESSAVG: 17500 496.747 16.4887 163.929 28.1887 568.432 93.3409 146.206 103.786 -1036.83 ENERGY: 17500 6322.4077 12312.9465 5105.4044 252.1873 -113575.5360 1278.6441 0.6911 0.0000 35179.7448 -53123.5103 308.2230 -88303.2551 -52940.1952 308.9072 -11953.6451 315.5038 455524.9095 7.7119 9.4492 SMD 17600 -10.1551 -13.5055 5.47684 0 0 -95.4765 PRESSURE: 17600 -11620.9 191.636 -30.1224 191.636 -11958.2 -92.6207 -29.1317 -93.3718 -12914.7 GPRESSURE: 17600 525.287 266.35 -9.01928 90.4965 376.847 -12.6782 -8.72659 2.50248 -1026.25 PRESSAVG: 17600 472.862 88.1937 66.3183 88.1937 624.524 -13.5095 72.0366 -6.30192 -1111.63 GPRESSAVG: 17600 471.138 87.6217 54.3199 83.6775 620.418 -9.96442 69.9975 -7.01372 -1110.27 ENERGY: 17600 6390.4702 12176.4049 5096.4258 244.1913 -113332.8111 1066.5154 0.8529 0.0000 35214.9397 -53143.0109 308.5314 -88357.9506 -52956.3370 308.4288 -12164.6100 -41.3725 455857.6944 -4.7484 -6.2392 SMD 17700 -10.1247 -12.9289 5.3053 0 0 -36.2346 PRESSURE: 17700 -11687.5 -11.135 91.1908 -11.135 -11644.2 213.098 93.6858 216.71 -13111.6 GPRESSURE: 17700 362.309 -33.7493 162.496 -181.083 691.584 182.143 25.4611 236.152 -986.783 PRESSAVG: 17700 619.983 -44.2979 146.082 -44.2979 636.143 86.2481 147.03 86.7301 -1254.59 GPRESSAVG: 17700 618.981 -42.203 149.837 -44.9935 639.5 80.9103 143.075 83.823 -1259.93 ENERGY: 17700 6346.8282 12152.7314 5088.2207 237.8968 -113382.8100 1166.1286 1.2880 0.0000 35278.4530 -53111.2633 309.0879 -88389.7163 -52922.1229 309.3465 -12147.7333 22.3703 455653.8120 0.5106 -0.4823 SMD 17800 -9.47332 -12.6895 5.29409 0 0 -32.685 PRESSURE: 17800 -11998.5 -188.913 235.347 -188.913 -12258.1 262.711 236.703 268.582 -13641.8 GPRESSURE: 17800 389.651 -84.0214 109.382 -188.333 137.135 154.801 186.157 185.977 -1541.62 PRESSAVG: 17800 546.327 -107.524 123.401 -107.524 683.593 59.8677 125.296 64.4122 -1192.4 GPRESSAVG: 17800 552.665 -101.16 118.225 -103.379 683.144 68.249 135.412 65.9965 -1185.41 ENERGY: 17800 6445.7502 12365.9113 5057.2757 249.5454 -113644.4271 1289.9504 1.1373 0.0000 35270.5204 -52964.3365 309.0184 -88234.8569 -52779.3705 309.9058 -12632.8044 -338.2777 455323.1989 12.5056 16.7980 SMD 17900 -9.30657 -13.0683 5.13394 -0 0 22.601 PRESSURE: 17900 -11800.2 -407.674 195.627 -407.674 -12026.4 106.669 190.37 107.104 -13106.8 GPRESSURE: 17900 663.829 -333.133 37.4126 -158.614 397.674 -136.96 51.1398 120.019 -1242.71 PRESSAVG: 17900 483.248 -76.3573 120.17 -76.3573 637.03 126.261 118.995 128.191 -1116.36 GPRESSAVG: 17900 481.925 -87.1895 122.442 -77.4649 640.505 120.151 113.267 128.721 -1122.29 ENERGY: 17900 6443.1380 12138.3234 5092.8208 248.5200 -113125.6983 1064.8877 0.9262 0.0000 35303.0779 -52834.0044 309.3036 -88137.0822 -52650.6896 309.7954 -12311.1145 -60.4036 455692.4142 1.3058 0.0458 SMD 18000 -10.1271 -13.1862 5.44926 0 0 -87.285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 18000 -11763.3 -290.74 -6.17764 -290.74 -11500 -138.812 -11.6006 -136.282 -13199.9 GPRESSURE: 18000 614.823 -118.318 51.1755 -192.956 937.35 -155.151 56.9252 -189.613 -1178.48 PRESSAVG: 18000 543.305 -145.809 45.7908 -145.809 562.623 30.8642 39.0811 31.3635 -1113.3 GPRESSAVG: 18000 541.962 -135.638 42.4637 -144.607 563.469 29.9537 43.1192 31.9018 -1116.07 TIMING: 18000 CPU: 410.917, 0.0228003/step Wall: 410.917, 0.0228003/step, 37.8864 hours remaining, 175.324219 MB of memory 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 6379.0743 12212.2349 5101.3638 262.7750 -113421.1255 1330.9487 1.7018 0.0000 35309.2272 -52823.7998 309.3575 -88133.0270 -52640.5313 309.1469 -12154.4234 124.5647 455723.8224 -2.4567 -3.5477 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 -10.4042 -13.3061 5.52915 0 0 -115.388 PRESSURE: 18100 -12357.9 -128.054 242.52 -128.054 -11525.8 97.9565 241.994 109.486 -12917.1 GPRESSURE: 18100 458.709 -14.0558 243.303 71.8114 638.871 85.0953 203.014 44.322 -939.168 PRESSAVG: 18100 476.023 -32.1316 40.1907 -32.1316 528.677 16.2975 38.2203 23.3087 -1060.84 GPRESSAVG: 18100 478.949 -24.7864 37.4969 -36.7086 521.854 13.5367 39.576 19.9015 -1056.88 ENERGY: 18100 6368.9849 12322.9227 5060.6372 250.1090 -113385.0793 1123.3995 1.3458 0.0000 35453.3588 -52804.3214 310.6203 -88257.6803 -52615.0258 309.4831 -12266.9359 52.8039 455427.5730 -18.7138 -18.6919 SMD 18200 -9.9236 -13.3264 5.3343 0 0 -48.0451 PRESSURE: 18200 -11361.3 -402.35 -293.458 -402.35 -11700 31.8798 -296.316 47.5256 -13197.8 GPRESSURE: 18200 968.232 -280.573 -156.125 -184.951 464.684 -38.3854 -335.238 101.116 -1212.63 PRESSAVG: 18200 581.754 37.8426 -103.794 37.8426 649.271 8.18138 -104.229 24.672 -1166.83 GPRESSAVG: 18200 569.064 27.6149 -100.543 39.2923 648.326 18.001 -103.421 24.7428 -1165.48 ENERGY: 18200 6426.8770 12267.8552 5002.8772 255.3754 -113379.3690 1328.0277 1.5021 0.0000 35148.1477 -52948.7066 307.9462 -88096.8543 -52764.5912 309.5394 -12086.3806 73.4289 456513.1154 21.3991 17.3034 SMD 18300 -10.1898 -12.7573 5.86015 0 0 -231.071 PRESSURE: 18300 -11504.3 -177.864 102.108 -177.864 -11655.7 20.5669 102.716 35.5864 -12702.9 GPRESSURE: 18300 660.633 -74.5752 83.6161 -194.996 625.802 -103.06 90.8257 54.4938 -781.291 PRESSAVG: 18300 536.297 -80.0882 -37.3263 -80.0882 578.376 -51.3034 -39.8676 -36.2205 -1107.07 GPRESSAVG: 18300 544.945 -77.6653 -35.526 -76.7765 586.674 -61.9128 -48.2728 -38.0588 -1112.6 ENERGY: 18300 6441.9216 12226.6197 5045.7142 252.9029 -113377.9316 1327.5453 0.8823 0.0000 35138.2946 -52944.0510 307.8599 -88082.3456 -52759.3938 309.1048 -11954.2983 168.3813 456938.9350 2.5330 6.3408 SMD 18400 -10.1307 -12.4284 6.02613 0 0 -289.078 PRESSURE: 18400 -12023.4 202.175 95.4653 202.175 -11293 -214.057 97.4893 -199.678 -13058.6 GPRESSURE: 18400 365.745 -14.8525 -83.5673 129.61 538.869 -117.363 21.0302 -120.971 -1095.93 PRESSAVG: 18400 472.077 -37.7487 -64.4272 -37.7487 776.633 -12.6713 -65.2311 4.22991 -1185.74 GPRESSAVG: 18400 476.221 -48.6927 -50.7967 -40.9174 771.165 -10.7608 -65.4213 12.5583 -1178.07 ENERGY: 18400 6427.4101 12148.3617 5024.7220 258.2708 -113312.9273 1239.7703 0.8477 0.0000 35275.5128 -52938.0319 309.0621 -88213.5447 -52750.6739 308.5572 -12125.0155 -63.7704 457441.9475 20.9911 23.1045 SMD 18500 -9.71569 -12.9862 5.30354 0 0 -38.4006 PRESSURE: 18500 -11101.8 201.232 -130.38 201.232 -10636.7 75.0955 -130.584 83.7443 -13084.8 GPRESSURE: 18500 1156.44 52.9065 -172.09 264.58 1354.37 -118.893 -119.88 47.4106 -793.342 PRESSAVG: 18500 375.093 -102.334 -66.0488 -102.334 732.264 -107.907 -63.8098 -98.6238 -1111.88 GPRESSAVG: 18500 370.781 -87.5734 -71.7858 -113.539 734.403 -101.171 -54.6533 -104.159 -1110.06 ENERGY: 18500 6335.9966 12105.0930 5059.2237 252.2973 -113583.3572 1552.1402 0.9281 0.0000 35430.1997 -52847.4785 310.4174 -88277.6782 -52654.8800 309.1977 -11607.7555 572.4880 456753.5899 -1.5083 -1.6257 SMD 18600 -9.66444 -12.8963 5.41205 0 0 -76.4437 PRESSURE: 18600 -12166.4 -160.01 -4.5951 -160.01 -12380.5 171.92 -1.08758 184.363 -13715.9 GPRESSURE: 18600 277.356 -86.824 8.39774 20.3874 102.422 243.622 -73.073 124.048 -1687.37 PRESSAVG: 18600 395.025 -71.3561 48.2082 -71.3561 736.566 -70.6422 51.2342 -62.5146 -1154.25 GPRESSAVG: 18600 392.498 -74.0962 48.5787 -67.6302 741.289 -76.4042 53.8839 -54.3249 -1151.94 ENERGY: 18600 6423.5509 12232.6865 5075.7789 226.2944 -113531.3377 1122.8034 1.5310 0.0000 35639.8418 -52808.8508 312.2541 -88448.6926 -52619.3052 310.6087 -12754.2732 -435.8633 456954.0059 -7.5536 -6.0502 SMD 18700 -9.52523 -12.9675 5.64411 0 0 -157.408 PRESSURE: 18700 -11679.9 -472.28 -309.337 -472.28 -11854 -204.042 -305.788 -200.063 -13678.2 GPRESSURE: 18700 496.933 -298.805 -14.81 -456.127 576.437 -90.0975 -198.226 -339.205 -1667.37 PRESSAVG: 18700 565.196 -156.734 -34.4163 -156.734 649.426 -47.3834 -29.6714 -39.0229 -1146.71 GPRESSAVG: 18700 570.321 -155.704 -26.8778 -144.227 647.718 -42.1728 -36.2543 -45.3158 -1153.88 ENERGY: 18700 6399.4161 12254.8328 5026.0958 248.7499 -113440.5371 1148.2124 0.4535 0.0000 35559.3922 -52803.3844 311.5493 -88362.7766 -52618.0892 310.7026 -12404.0255 -198.0005 456356.5219 22.6370 21.3871 SMD 18800 -9.64239 -12.7875 5.53181 0 0 -118.743 PRESSURE: 18800 -12128 -71.3228 -462.915 -71.3228 -11614.9 -95.035 -460.276 -97.1721 -13369.2 GPRESSURE: 18800 189.473 16.4694 50.2803 -72.8522 548.977 -78.2412 146.198 13.0149 -1118.93 PRESSAVG: 18800 492.813 -73.4041 91.6351 -73.4041 597.579 -32.8703 95.244 -34.1425 -1084.83 GPRESSAVG: 18800 491.226 -71.0903 76.8232 -81.4884 593.48 -27.8987 99.3104 -31.6788 -1079.26 ENERGY: 18800 6429.1462 12333.2868 5083.7014 263.4154 -113546.1346 1333.9433 0.1776 0.0000 35204.9097 -52897.5541 308.4435 -88102.4638 -52715.7308 310.2577 -12370.7140 -126.8264 456012.9384 1.8556 1.8148 SMD 18900 -9.9327 -12.7858 5.59486 0 0 -140.992 PRESSURE: 18900 -12463.7 -443.288 -234.645 -443.288 -12303.8 -241.621 -223.206 -233.051 -13522.7 GPRESSURE: 18900 96.1245 -378.772 97.5137 -329.243 201.885 -152.81 139.682 -117.263 -1369.89 PRESSAVG: 18900 437.945 -96.4926 -4.86828 -96.4926 659.009 65.7807 0.22783 67.7512 -1080.23 GPRESSAVG: 18900 441.586 -105.595 -2.14638 -95.8656 648.257 58.3993 2.35371 68.155 -1084.71 ENERGY: 18900 6404.2548 12274.9007 5099.5569 262.6647 -113382.1913 1143.0272 1.1014 0.0000 35282.1872 -52914.4984 309.1206 -88196.6855 -52728.0125 309.7556 -12763.3927 -357.2950 455489.0299 5.5736 1.7105 SMD 19000 -9.95096 -12.9288 5.31096 0 0 -42.7148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 19000 -12141 -213.74 -310.646 -213.74 -11768 -31.6154 -302.403 -26.7834 -13171.9 GPRESSURE: 19000 516.322 -265.904 -31.6061 -267.278 824.356 118.109 -164.447 202.911 -1144.03 PRESSAVG: 19000 557.972 -97.9923 -55.1489 -97.9923 571.016 89.8443 -43.2866 97.6309 -1138.56 GPRESSAVG: 19000 561.773 -99.7656 -47.539 -93.3059 581.557 101.685 -49.9069 84.2268 -1140.04 TIMING: 19000 CPU: 433.625, 0.0227086/step Wall: 433.625, 0.0227086/step, 37.7279 hours remaining, 175.324219 MB of memory 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 6345.0079 12237.1198 5066.2853 236.2196 -113342.1535 1161.1432 1.0788 0.0000 35406.2610 -52889.0379 310.2076 -88295.2989 -52699.3759 309.1770 -12360.3074 65.5505 456237.4388 -3.1890 1.0977 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 -10.013 -13.2375 5.50392 0 0 -110.096 PRESSURE: 19100 -11921.4 -270.208 -14.6726 -270.208 -11501.2 93.8413 -12.0823 101.974 -13296.7 GPRESSURE: 19100 600.922 -79.6422 200.017 -47.2641 710.246 168.761 92.013 132.525 -1042.87 PRESSAVG: 19100 450.275 -110.321 8.19121 -110.321 613.862 116.515 12.913 119.358 -1155.46 GPRESSAVG: 19100 439.797 -101.339 -2.49751 -110.86 610.476 98.9225 10.11 118.941 -1159.22 ENERGY: 19100 6294.5812 12303.6854 5072.7252 256.2325 -113318.8026 1106.1944 0.4183 0.0000 35384.5174 -52900.4482 310.0171 -88284.9656 -52707.9524 310.4018 -12239.7729 89.4327 455126.9198 -30.4419 -36.3143 SMD 19200 -9.95252 -13.4654 5.34615 0 0 -55.6363 PRESSURE: 19200 -11433.9 -152.863 96.1872 -152.863 -11450.2 181.951 97.0492 188.25 -13261.4 GPRESSURE: 19200 950.395 -52.7284 104.217 -20.8928 810.642 119.387 192.179 166.313 -1005.53 PRESSAVG: 19200 532.927 28.0127 98.8675 28.0127 633.107 82.9562 97.8073 89.1402 -1137.03 GPRESSAVG: 19200 534.282 21.2776 97.5761 30.6222 625.048 100.429 102.816 88.9075 -1134.14 ENERGY: 19200 6367.2728 12334.9039 5087.9746 253.4203 -113478.3706 1296.0334 0.2669 0.0000 35306.6987 -52831.8001 309.3353 -88138.4988 -52648.4205 309.7712 -12048.4912 251.8368 454504.7170 9.6669 8.3965 SMD 19300 -10.1531 -13.3792 5.7741 0 0 -204.65 PRESSURE: 19300 -11650.3 -132.695 -31.2827 -132.695 -11585.2 331.152 -28.5271 337.855 -13410.6 GPRESSURE: 19300 480.73 140.785 64.481 -54.2714 450.874 199.886 1.26107 167.242 -1204.13 PRESSAVG: 19300 514.103 25.7416 19.7537 25.7416 640.349 28.5708 22.1099 37.3226 -1217.43 GPRESSAVG: 19300 517.22 29.9831 17.9515 19.2716 646.833 18.1437 29.1739 39.7177 -1215.16 ENERGY: 19300 6396.0627 12396.2335 5083.4895 252.8440 -113641.2233 1400.6234 0.2026 0.0000 35344.5965 -52767.1711 309.6674 -88111.7676 -52585.3920 310.4294 -12215.3449 -90.8409 456377.8181 -20.9919 -17.0346 SMD 19400 -10.4095 -13.125 5.56423 0 0 -132.091 PRESSURE: 19400 -11267.3 -384.129 176.228 -384.129 -11116.8 22.7818 179.074 30.9066 -13076.1 GPRESSURE: 19400 1049.32 -99.0223 -115.701 -110.965 968.313 -80.7463 94.6307 226.343 -934.826 PRESSAVG: 19400 504.892 5.60162 -11.0111 5.60162 500.365 43.5252 -9.25993 50.3381 -984.226 GPRESSAVG: 19400 501.148 2.8571 -6.96873 4.96202 500.334 42.5107 -2.62329 55.2771 -980.869 ENERGY: 19400 6343.7378 12189.4550 5116.6807 273.0438 -113452.5687 1464.6673 0.3295 0.0000 35297.2849 -52767.3696 309.2529 -88064.6545 -52578.9773 310.6277 -11820.0752 360.9358 455651.1848 7.0104 6.8708 SMD 19500 -10.0836 -13.4365 5.06818 0 0 39.8883 PRESSURE: 19500 -11903.1 -38.2359 437.942 -38.2359 -11563.5 -483.05 445.47 -487.589 -13368.2 GPRESSURE: 19500 348.928 48.7221 239.737 31.1048 512.173 -277.387 299.308 -326.136 -1322.9 PRESSAVG: 19500 513.809 -98.3232 108.055 -98.3232 576.507 77.9682 117.244 81.8767 -1082.54 GPRESSAVG: 19500 510.258 -92.1833 107.944 -91.8497 580.975 72.896 109.045 78.052 -1091.21 ENERGY: 19500 6432.2141 12320.4600 5048.9924 259.2675 -113075.1560 1175.5766 0.5998 0.0000 35107.4101 -52730.6355 307.5893 -87838.0456 -52541.4871 309.3890 -12278.2677 -153.9328 456884.9251 2.5913 0.0062 SMD 19600 -10.0618 -13.364 5.54054 0 0 -124.557 PRESSURE: 19600 -11194.1 103.638 80.0117 103.638 -11530.6 -184.053 89.6572 -184.548 -12974.4 GPRESSURE: 19600 781.769 50.415 68.0819 28.0825 689.914 -39.8535 124.906 -87.2105 -943.054 PRESSAVG: 19600 638.049 -22.7309 -56.627 -22.7309 437.615 -87.6033 -47.9561 -90.1497 -1063.44 GPRESSAVG: 19600 637.031 -28.2135 -56.8667 -30.4274 439.111 -83.739 -57.6046 -81.5087 -1057.69 ENERGY: 19600 6322.7055 12304.8236 5096.3795 237.3463 -113292.0174 1173.0825 1.1239 0.0000 35435.5743 -52720.9818 310.4645 -88156.5562 -52535.0975 309.5569 -11899.6753 176.2098 455898.9988 4.0744 6.1512 SMD 19700 -10.2245 -13.1593 5.58553 0 0 -140.533 PRESSURE: 19700 -11825.5 -99.9737 -249.915 -99.9737 -11554.9 -4.94346 -239.289 -1.28594 -13046.2 GPRESSURE: 19700 481.248 -17.5036 -291.139 -103.997 652.369 -50.1257 -176.663 -54.8371 -785.248 PRESSAVG: 19700 498.912 28.3768 -97.1277 28.3768 504.117 -10.6335 -85.0016 -12.0103 -1056.8 GPRESSAVG: 19700 499.881 33.2921 -92.8516 27.6924 510.493 -10.8772 -81.3968 -18.5954 -1056.77 ENERGY: 19700 6409.0797 12267.7558 5083.9244 246.8706 -113367.9270 1372.3345 0.9557 0.0000 35278.4713 -52708.5351 309.0880 -87987.0063 -52522.0961 309.7422 -12142.1642 116.1227 456242.3929 -17.9249 -15.4654 SMD 19800 -10.3663 -13.2987 5.5183 0 0 -117.523 PRESSURE: 19800 -11774.7 -173.56 225.001 -173.56 -11736.5 223.163 233.569 216.846 -13494.8 GPRESSURE: 19800 353.416 16.4042 147.209 -17.8065 936.806 10.9929 113.543 123.894 -1123.59 PRESSAVG: 19800 514.057 -18.6294 8.32106 -18.6294 568.324 32.4797 18.5895 30.4842 -1127.48 GPRESSAVG: 19800 513.307 -11.7034 8.55601 -14.2196 562.078 28.5904 19.8075 30.6507 -1135.67 ENERGY: 19800 6282.7855 12257.0507 5110.4639 246.7881 -112979.1543 1000.6803 1.3856 0.0000 35414.0959 -52665.9043 310.2763 -88080.0002 -52474.7505 309.4724 -12335.3501 55.5448 456429.7252 -15.0321 -20.0947 SMD 19900 -9.67037 -13.5686 5.70585 0 0 -183.024 PRESSURE: 19900 -11600.9 -133.353 154.556 -133.353 -11618.5 75.9479 163.216 72.0357 -13144.1 GPRESSURE: 19900 361.999 -0.402636 -45.2938 -97.6842 757.082 -177.251 -28.7756 60.7337 -926.026 PRESSAVG: 19900 589.353 -90.5014 95.6199 -90.5014 600.264 153.948 102.092 147.692 -1181.2 GPRESSAVG: 19900 582.334 -103.25 99.9144 -95.6548 598.839 157.875 97.0317 139.891 -1175.62 ENERGY: 19900 6413.6140 12364.5999 5173.4007 248.1500 -113027.5018 1076.9177 1.3540 0.0000 35142.9824 -52606.4832 307.9010 -87749.4656 -52420.2854 309.8074 -12121.1690 64.3519 456831.4397 2.8064 1.8512 SMDTITLE: TS CURRENT_POSITION FORCE SMD 20000 -9.35419 -13.0994 5.54316 0 0 -126.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 20000 -12270 102.029 -250.682 102.029 -12015.2 -321.465 -243.25 -326.029 -13700.9 GPRESSURE: 20000 -231.373 -57.021 -126.289 76.7827 76.1175 -89.9202 -54.9437 -254.663 -1648.52 PRESSAVG: 20000 541.735 -43.3494 -78.1091 -43.3494 557.642 73.3609 -67.6504 69.0471 -981.702 GPRESSAVG: 20000 546.083 -46.0819 -85.1089 -30.5947 552.872 76.3639 -63.4198 81.606 -979.653 TIMING: 20000 CPU: 456.309, 0.0226841/step Wall: 456.309, 0.0226841/step, 37.6808 hours remaining, 175.324219 MB of memory 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 6511.9425 12229.9115 5099.2259 261.8421 -113271.1964 1061.1365 1.1902 0.0000 35534.8348 -52571.1130 311.3341 -88105.9478 -52385.0649 310.6331 -12662.0474 -601.2575 457162.8724 39.2249 39.7673 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 -9.45618 -12.6894 5.69289 0 0 -179.217 PRESSURE: 20100 -11662.3 -216.084 -427.167 -216.084 -11783 132.256 -419.947 130.376 -13579 GPRESSURE: 20100 358.188 -409.018 -5.99757 -167.488 261.046 116.278 7.49591 9.01205 -1462.74 PRESSAVG: 20100 505.064 -122.852 3.8799 -122.852 571.567 100.308 10.1114 97.1156 -1090.07 GPRESSAVG: 20100 513.765 -114.37 8.1451 -134.666 570.867 98.0761 13.7832 87.7878 -1096.05 ENERGY: 20100 6433.9179 12301.4632 5166.0736 236.1634 -113071.8743 1012.5667 0.7904 0.0000 35240.5225 -52680.3766 308.7555 -87920.8991 -52487.4122 310.3730 -12341.4118 -281.1703 457770.6230 -4.4797 -3.8074 SMD 20200 -9.87339 -12.8439 5.86979 0 0 -241.018 PRESSURE: 20200 -11507 -451.114 -246.408 -451.114 -11114.1 -120.372 -234.66 -111.441 -12964.6 GPRESSURE: 20200 501.685 -287.945 -71.5747 -171.565 960.763 98.7257 -96.7432 63.9061 -1118.1 PRESSAVG: 20200 560.445 -146.972 -26.1499 -146.972 643.703 78.5181 -19.6861 83.3311 -1172.45 GPRESSAVG: 20200 565.919 -142.783 -36.4636 -144.981 640.287 88.578 -16.2871 87.3346 -1171.43 ENERGY: 20200 6469.2870 12201.0916 5052.9891 247.6695 -113065.8780 1186.6333 1.0585 0.0000 35315.6186 -52591.5303 309.4135 -87907.1490 -52404.7943 309.7866 -11861.8976 114.7813 457450.2222 10.5650 11.5932 LDB: ============= START OF LOAD BALANCING ============== 469.487 LDB: ============== END OF LOAD BALANCING =============== 469.488 SMD 20300 -9.70777 -13.4081 6.03497 0 0 -298.748 PRESSURE: 20300 -11651.9 -322.254 -39.8606 -322.254 -11835.4 -53.8655 -33.8032 -43.94 -12996.1 GPRESSURE: 20300 230.671 -215.551 101.564 -45.8207 478.405 121.22 73.007 67.0703 -1195.29 PRESSAVG: 20300 490.468 -154.987 -26.9134 -154.987 573.32 15.1068 -18.3684 25.9242 -1133.58 GPRESSAVG: 20300 481.07 -160.742 -25.4203 -150.532 584.471 14.518 -22.7412 26.6473 -1131.16 ENERGY: 20300 6473.0859 12241.2955 5076.2369 235.3548 -113352.5766 1403.1002 0.6708 0.0000 35388.0864 -52534.7461 310.0484 -87922.8325 -52352.7103 310.7673 -12161.1576 -162.0699 457169.1779 -23.2655 -21.8715 LDB: ============= START OF LOAD BALANCING ============== 471.762 LDB: TIME 471.763 LOAD: AVG 1.54902 MAX 1.62457 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27188 LDB: TIME 471.763 LOAD: AVG 1.54902 MAX 1.62457 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27188 LDB: ============== END OF LOAD BALANCING =============== 471.764 SMD 20400 -9.63859 -13.6258 5.89873 0 0 -251.767 PRESSURE: 20400 -11227 -238.76 -367.162 -238.76 -11286.2 213.302 -356.798 216.263 -13435.6 GPRESSURE: 20400 871.235 -312.124 -246.426 -164.878 820.851 158.86 -49.5808 28.3631 -1291.16 PRESSAVG: 20400 546.231 -163.965 -93.9942 -163.965 576.777 -29.244 -86.5289 -22.2154 -1122.84 GPRESSAVG: 20400 551.897 -168.661 -93.5097 -158.014 579.973 -35.6624 -92.6259 -22.7729 -1120.01 ENERGY: 20400 6345.0481 12316.8270 5105.5415 265.8335 -113053.0391 1125.1267 0.7715 0.0000 35262.3815 -52631.5093 308.9471 -87893.8908 -52444.7197 310.1471 -11982.9213 133.6430 458701.6227 0.0547 3.9525 SMD 20500 -9.38577 -13.1312 5.75934 0 0 -203.69 PRESSURE: 20500 -11915 -158.729 85.0662 -158.729 -11645 -237.978 97.195 -236.266 -13573.9 GPRESSURE: 20500 279.9 -240.95 212.327 -147.914 650.571 -74.4747 191.45 -14.4306 -1373.69 PRESSAVG: 20500 534.983 -108.407 -22.1624 -108.407 627.255 13.1454 -9.5357 15.9426 -1167.82 GPRESSAVG: 20500 530.832 -110.849 -26.6071 -112.865 619.32 3.35582 1.31833 14.5121 -1164.06 ENERGY: 20500 6353.3717 12201.0696 5046.9585 261.1908 -113467.1855 1509.8766 0.5910 0.0000 35462.4543 -52631.6729 310.7000 -88094.1272 -52436.1744 310.1548 -12377.9620 -147.7397 457014.5667 -1.8589 -4.6355 SMD 20600 -9.24162 -12.799 5.60004 0 0 -148.699 PRESSURE: 20600 -11912.1 -114.156 -99.8583 -114.156 -11471.8 124.347 -87.7265 123.871 -13389 GPRESSURE: 20600 535.363 121.74 -49.3467 21.7268 772.091 109.477 -137.162 109.269 -1135.83 PRESSAVG: 20600 497.77 -165.954 -39.7845 -165.954 749.803 160.785 -29.1108 159.853 -1219.37 GPRESSAVG: 20600 506.705 -162.785 -28.1565 -166.693 740.584 170.74 -43.8713 158.815 -1217.99 ENERGY: 20600 6405.8428 12377.8842 5049.8507 232.9727 -113324.9260 1251.4760 0.8359 0.0000 35488.7203 -52517.3434 310.9301 -88006.0637 -52329.1401 311.2443 -12257.6348 57.2064 457165.7275 9.4021 9.7672 SMD 20700 -8.90562 -12.7276 5.41301 0 0 -84.0718 PRESSURE: 20700 -12040.1 29.4719 -69.1592 29.4719 -11954 57.2776 -56.1131 55.4125 -13868.7 GPRESSURE: 20700 204.219 191.532 -133.911 325.51 330.1 27.0705 -196.92 7.41401 -1620.74 PRESSAVG: 20700 418.216 -100.11 -103.976 -100.11 676.156 129.802 -89.8803 127.757 -1170.9 GPRESSAVG: 20700 409.364 -97.385 -99.2378 -99.0534 684.471 128.881 -77.1738 126.236 -1176.37 ENERGY: 20700 6496.9050 12153.1814 5102.8783 239.4161 -113311.2296 1261.4026 1.0872 0.0000 35492.4829 -52563.8761 310.9631 -88056.3590 -52377.1054 312.0687 -12620.9163 -362.1392 456816.0672 -25.5084 -27.5110 SMD 20800 -9.15521 -12.8619 5.12508 -0 0 15.6053 PRESSURE: 20800 -11562.7 -32.813 -91.2977 -32.813 -11386.9 -107.227 -82.721 -110.879 -13229.9 GPRESSURE: 20800 807.819 -21.5827 -206.097 30.0701 729.707 -157.076 -137.273 -104.498 -1153.36 PRESSAVG: 20800 464.301 52.2849 -19.7273 52.2849 584.3 100.125 -8.46872 97.4891 -1042.52 GPRESSAVG: 20800 459.717 54.3396 -28.2106 46.8805 580.354 86.5125 -21.9593 105.972 -1045.93 ENERGY: 20800 6475.6037 12257.2493 5081.6786 223.4745 -113454.5513 1374.2503 0.3205 0.0000 35462.9613 -52579.0130 310.7044 -88041.9743 -52393.6989 311.5240 -12059.8475 128.0537 456212.8784 2.0262 -1.9520 SMD 20900 -9.46206 -13.2682 5.68296 0 0 -178.547 PRESSURE: 20900 -11127.7 -285.171 -362.945 -285.171 -11271.6 497.18 -351.508 500.694 -12799.4 GPRESSURE: 20900 913.79 -185.9 -163.032 -193.441 678.126 171.455 -119.548 180.347 -837.457 PRESSAVG: 20900 472.104 45.5497 -85.3632 45.5497 619.955 100.176 -75.7482 101.419 -1114.88 GPRESSAVG: 20900 470.375 37.7636 -78.3421 48.8868 623.931 105.118 -68.1939 98.8793 -1115.71 ENERGY: 20900 6422.1418 12373.0108 5078.4417 238.6467 -113672.8510 1496.3619 0.4640 0.0000 35434.9198 -52628.8643 310.4587 -88063.7841 -52447.2043 311.2142 -11732.9010 251.4862 455493.9460 -7.6068 -7.1354 SMD 21000 -9.83809 -13.7937 5.39772 0 0 -79.8052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 21000 -11257.3 -6.7124 -380.74 -6.7124 -11815.4 391.341 -364.237 393.629 -13303.9 GPRESSURE: 21000 672.637 159.158 -123.086 159.61 384.787 327.82 -328.264 171.922 -1017.67 PRESSAVG: 21000 484.955 -4.13715 -124.528 -4.13715 650.498 118.984 -108.726 123.917 -1190.89 GPRESSAVG: 21000 496.598 3.78759 -124.675 -9.51555 649.572 128.182 -108.448 116.84 -1183.94 TIMING: 21000 CPU: 479.053, 0.0227432/step Wall: 479.053, 0.0227432/step, 37.7726 hours remaining, 175.324219 MB of memory 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 6401.6304 12312.0021 5062.8669 230.3949 -113512.5631 1323.9559 1.1878 0.0000 35552.9897 -52627.5354 311.4932 -88180.5252 -52434.8468 310.7440 -12125.5581 13.2499 455324.8623 -18.4799 -12.5907 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 -10.0749 -14.0665 5.17229 0 0 -1.83809 PRESSURE: 21100 -12036.3 -138.266 -265.891 -138.266 -11882.7 82.2003 -251.228 84.3777 -13521.9 GPRESSURE: 21100 84.9001 -88.918 -80.09 -91.51 452.874 -38.2704 -161.874 -72.4632 -1315.34 PRESSAVG: 21100 480.618 21.6641 -15.8662 21.6641 751.024 -1.01891 -1.51151 -0.145051 -1232.09 GPRESSAVG: 21100 483.71 11.4902 -15.7263 22.7982 753.584 -1.19687 3.14053 9.46876 -1239.59 ENERGY: 21100 6529.6157 12259.1201 5125.7197 249.6776 -113156.9409 1078.7125 1.9513 0.0000 35397.9440 -52514.2000 310.1348 -87912.1440 -52326.4942 310.8896 -12480.3047 -259.1899 455910.3390 -0.1492 -0.7661 SMD 21200 -10.0436 -13.8267 5.35892 0 0 -67.0187 PRESSURE: 21200 -11973.6 200.592 158.745 200.592 -11379.3 322.618 169.476 317.624 -13212.3 GPRESSURE: 21200 568.108 248.843 252.987 119.83 796.649 94.371 211.135 234.744 -1184.93 PRESSAVG: 21200 488.177 45.3804 -41.8092 45.3804 759.374 86.1342 -29.8482 84.2737 -1277.47 GPRESSAVG: 21200 483.566 51.8139 -53.0799 50.973 761.116 92.4649 -28.4619 81.6354 -1274.72 ENERGY: 21200 6480.7125 12303.0926 5068.8813 233.7877 -113698.0247 1634.8093 1.3367 0.0000 35433.9672 -52541.4375 310.4504 -87975.4047 -52357.5944 311.1613 -12188.4019 59.9419 455944.2889 -9.9717 -10.0116 SMD 21300 -9.35104 -13.7069 5.5622 0 0 -137.985 PRESSURE: 21300 -11186.1 152.566 -267.448 152.566 -11601.5 296.185 -260.025 301.781 -12748.4 GPRESSURE: 21300 877.103 17.4141 -215.176 84.1714 532.905 270.399 -374.093 331.016 -760.917 PRESSAVG: 21300 595.134 -23.6558 40.1162 -23.6558 714.101 216.36 47.3948 215.872 -1195.7 GPRESSAVG: 21300 595.867 -38.6766 49.9136 -30.6317 707.049 209 37.8687 207.461 -1197.13 ENERGY: 21300 6416.7915 12447.4453 5121.9704 253.4090 -113253.2755 1333.2632 0.3992 0.0000 35201.2874 -52478.7094 308.4118 -87679.9968 -52297.5608 311.6635 -11845.3312 216.3635 456556.4921 37.8460 35.2625 SMD 21400 -8.80344 -13.4127 5.78047 0 0 -214.158 PRESSURE: 21400 -11923.6 295.639 -238.466 295.639 -11374.4 172.61 -241.437 183.157 -13339.6 GPRESSURE: 21400 544.242 173.407 -53.8597 128.369 803.697 201.066 -93.0438 299.973 -1219.82 PRESSAVG: 21400 499.945 30.3585 -95.0108 30.3585 617.468 -16.1371 -93.8374 -8.41069 -1138.49 GPRESSAVG: 21400 494.447 45.2163 -98.712 26.41 617.466 -14.7375 -80.2406 -6.57537 -1135.74 ENERGY: 21400 6468.3228 12289.4060 5067.0977 261.3397 -113318.5423 1420.4402 0.2832 0.0000 35391.1926 -52420.4601 310.0756 -87811.6528 -52237.4730 310.6553 -12212.5448 42.7067 457168.7299 -7.0269 -7.9411 SMD 21500 -8.85269 -12.8309 5.95163 0 0 -273.967 PRESSURE: 21500 -11873.1 -107.159 192 -107.159 -11165.5 36.0713 187.926 47.0004 -13306.8 GPRESSURE: 21500 471.085 -53.9812 148.396 -19.9985 866.983 -83.0233 144.044 -1.94906 -1062.1 PRESSAVG: 21500 502.533 -10.8238 43.3857 -10.8238 709.776 65.1008 40.5497 75.2077 -1235.02 GPRESSAVG: 21500 505.228 -14.8345 39.8391 -5.80532 716.683 61.4478 31.0574 74.8581 -1236.55 ENERGY: 21500 6541.6198 12135.9416 5064.7434 261.1108 -113203.0387 1237.8550 0.8160 0.0000 35457.7857 -52503.1661 310.6591 -87960.9519 -52313.3202 310.6765 -12115.1478 91.9909 457149.6431 -7.5698 -4.8809 SMD 21600 -9.41893 -12.8418 5.98933 0 0 -287.412 PRESSURE: 21600 -12030.2 -148.415 -122.123 -148.415 -11784.4 153.843 -125.443 158.92 -13432.7 GPRESSURE: 21600 -18.2247 -221.064 -46.2167 -74.5228 217.863 -143.177 22.6349 -8.93053 -1632.96 PRESSAVG: 21600 646.074 -40.4776 -38.3712 -40.4776 696.127 81.4852 -40.576 92.4112 -1275.36 GPRESSAVG: 21600 644.115 -42.4944 -40.9928 -31.5075 691.268 75.546 -46.2616 93.848 -1268.6 ENERGY: 21600 6481.8673 12394.3309 4968.9237 247.3753 -113130.4934 896.1260 0.8984 0.0000 35635.5257 -52505.4460 312.2163 -88140.9718 -52320.3530 310.8330 -12415.7513 -477.7732 457309.3610 22.2791 22.2604 SMD 21700 -9.31082 -13.3036 5.25132 0 0 -31.3761 PRESSURE: 21700 -12049.8 -90.2161 -380.767 -90.2161 -11536.9 495.866 -382.613 494.29 -12995.2 GPRESSURE: 21700 564.408 -96.9869 -59.4445 -69.5869 379.763 291.933 -219.306 254.552 -1029.3 PRESSAVG: 21700 557.749 -2.90725 -23.5946 -2.90725 627.957 75.0958 -25.9673 77.8287 -1252.5 GPRESSAVG: 21700 559.581 -2.42071 -20.1533 -9.13481 629.863 83.4152 -14.1847 78.1773 -1253.98 ENERGY: 21700 6492.9619 12293.8803 5049.2384 240.2618 -113488.7402 1318.6398 0.1701 0.0000 35570.0997 -52523.4882 311.6431 -88093.5880 -52328.5491 311.4563 -12193.9701 -28.3751 456714.4511 -22.2662 -21.5118 SMD 21800 -9.8818 -12.8934 5.40628 0 0 -85.5554 PRESSURE: 21800 -11536.9 34.5355 -464.238 34.5355 -11543.9 -11.2617 -455.67 -4.26383 -13049.1 GPRESSURE: 21800 758.88 -119.11 -143.578 33.8916 716.366 92.7121 -99.1601 43.3203 -863.102 PRESSAVG: 21800 499.092 -68.8379 -135.266 -68.8379 676.944 36.34 -132.665 40.2939 -1146.68 GPRESSAVG: 21800 497.586 -76.0218 -130.726 -64.4524 676.935 39.0957 -138.052 45.8023 -1149.38 ENERGY: 21800 6408.9791 12373.7807 5076.6710 238.9476 -113330.0624 1235.3763 0.4379 0.0000 35467.7720 -52528.0978 310.7466 -87995.8698 -52340.5949 311.2398 -12043.3405 204.0478 456608.8666 9.7852 8.3804 SMD 21900 -10.2299 -13.0029 5.7856 0 0 -217.678 PRESSURE: 21900 -11461.7 37.41 227.245 37.41 -11596.5 -19.4803 228.596 -16.0951 -13855.2 GPRESSURE: 21900 408.521 114.807 326.452 2.20307 598.607 -82.0464 149.662 -185.39 -1688.83 PRESSAVG: 21900 604.13 -96.7679 -32.8837 -96.7679 655.505 35.543 -29.6445 39.1415 -1208.9 GPRESSAVG: 21900 605.482 -90.4003 -49.7054 -96.8867 648.779 35.0942 -39.4423 50.391 -1203.39 ENERGY: 21900 6489.4104 12203.9022 5046.6822 256.6205 -113310.6154 1221.1229 0.1695 0.0000 35504.2301 -52588.4775 311.0660 -88092.7076 -52398.9067 311.2824 -12304.4780 -227.2328 456742.1930 16.9121 16.9577 SMD 22000 -9.91004 -13.22 5.56654 0 0 -141.924 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 22000 -10694 120.144 -211.45 120.144 -11447.3 83.0489 -205.513 92.5402 -13055.3 GPRESSURE: 22000 1015.66 -52.0483 -124.294 131.251 829.378 -6.02592 -110.608 15.6579 -939.153 PRESSAVG: 22000 594.12 -95.9162 10.0726 -95.9162 658.487 101.713 16.6959 107.268 -1282.05 GPRESSAVG: 22000 596.774 -96.5689 17.8351 -98.2652 665.83 99.5775 15.5543 92.3863 -1284.07 TIMING: 22000 CPU: 501.876, 0.022823/step Wall: 501.876, 0.022823/step, 37.8989 hours remaining, 175.324219 MB of memory 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 6397.0561 12291.0814 5121.7618 248.4843 -113378.3020 1173.4525 0.3678 0.0000 35520.5606 -52625.5373 311.2091 -88146.0979 -52442.9437 310.9962 -11732.2062 301.9622 456447.1409 -9.8141 -7.1542 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 -9.35098 -12.9843 5.53299 0 0 -130.616 PRESSURE: 22100 -11919.1 -189.285 13.7512 -189.285 -11186.2 -78.9187 19.477 -66.2993 -13205.1 GPRESSURE: 22100 459.425 -67.9933 169.736 -250.295 1021.08 -193.037 -61.4718 -72.4193 -913.337 PRESSAVG: 22100 541.149 -12.4837 1.52082 -12.4837 668.489 40.8004 6.78543 54.375 -1225.6 GPRESSAVG: 22100 546.521 -9.53316 2.57777 -8.81063 659.51 48.1826 -0.51049 53.5735 -1230.51 ENERGY: 22100 6421.8282 12212.1765 5112.9549 263.6149 -113365.4517 1240.6277 0.5958 0.0000 35458.4154 -52655.2383 310.6646 -88113.6537 -52470.8793 310.7595 -12103.4681 189.0560 456328.8611 -5.3221 -8.1592 SMD 22200 -9.40119 -12.8358 5.15449 -0 0 0.525626 PRESSURE: 22200 -11927.8 14.2335 -85.844 14.2335 -11333.3 -381.821 -79.3339 -364.832 -13080.4 GPRESSURE: 22200 324.13 -6.7799 -68.3372 -35.9243 773.477 -170.575 0.014401 -315.157 -1242.63 PRESSAVG: 22200 487.854 -101.83 54.3459 -101.83 730.767 -72.7008 62.1967 -61.6153 -1228.6 GPRESSAVG: 22200 476.473 -104.768 63.4581 -103.09 729.821 -82.7456 84.5397 -57.3744 -1226.15 ENERGY: 22200 6480.4494 12420.0237 5038.7456 237.3991 -113317.4904 1287.5424 1.0815 0.0000 35249.7027 -52602.5459 308.8360 -87852.2486 -52416.8516 310.5116 -12113.8212 -48.3394 457715.3541 -3.3277 -6.6186 SMD 22300 -9.36398 -13.2336 5.335 0 0 -62.5322 PRESSURE: 22300 -11658.7 -193.025 -243.27 -193.025 -10975 151.989 -233.841 165.893 -12278 GPRESSURE: 22300 894.645 -245.017 -11.4312 -131.126 1214.98 343.116 -163.675 134.181 -305.861 PRESSAVG: 22300 395.837 -73.2317 1.60392 -73.2317 805.823 131.52 9.92927 146.575 -1192.81 GPRESSAVG: 22300 404.679 -83.1536 -7.39574 -62.7795 812.673 128.398 2.69969 153.452 -1193.41 ENERGY: 22300 6471.2174 12202.8642 5072.9281 247.2185 -113470.5684 1521.1179 1.8566 0.0000 35380.5174 -52572.8483 309.9821 -87953.3657 -52387.4644 310.4877 -11637.2252 601.2537 457177.8441 2.9491 7.9802 SMD 22400 -9.43548 -13.0976 5.28274 0 0 -44.7231 PRESSURE: 22400 -12484.9 -151.328 -364.663 -151.328 -11977.9 361.584 -364.939 386.106 -13723 GPRESSURE: 22400 -100.694 19.8663 -85.7864 -35.3188 146.453 46.2362 -90.1801 269.346 -1638.75 PRESSAVG: 22400 381.842 -69.5962 -62.5351 -69.5962 793.765 -49.4678 -59.1271 -27.6875 -1189.87 GPRESSAVG: 22400 374.802 -49.0964 -52.0386 -71.2837 794.237 -44.9125 -58.3576 -37.5687 -1189.41 ENERGY: 22400 6497.7719 12321.5001 5103.8621 257.6302 -113337.0321 1198.1156 2.4512 0.0000 35371.1651 -52584.5360 309.9001 -87955.7011 -52390.0987 311.3004 -12728.5697 -530.9981 457600.3197 -4.7556 -6.7904 SMD 22500 -9.47392 -12.7621 5.35681 0 0 -70.802 PRESSURE: 22500 -11692.8 -200.741 -84.6504 -200.741 -11359.2 246.729 -86.491 276.245 -12431 GPRESSURE: 22500 498.51 -173.274 19.3947 -138.198 899.552 -32.4045 -30.3163 188.918 -412.183 PRESSAVG: 22500 244.776 0.381469 -53.2609 0.381469 832.974 -70.6908 -55.9922 -43.8658 -1070.56 GPRESSAVG: 22500 244.266 -3.35148 -53.9135 -9.85517 823.197 -71.0633 -52.9627 -37.8056 -1068.85 ENERGY: 22500 6434.9615 12189.9708 5115.2479 255.6437 -113552.5250 1473.3678 2.1377 0.0000 35507.8133 -52573.3823 311.0974 -88081.1955 -52384.4400 311.8127 -11827.6441 328.6267 456638.8716 2.3959 -0.4610 SMD 22600 -9.51768 -12.9865 5.69635 0 0 -189.104 PRESSURE: 22600 -11562.8 -352.561 8.1127 -352.561 -11740.4 -184.302 12.1527 -159.268 -13438 GPRESSURE: 22600 91.0966 -140.78 199.26 -37.0579 410.023 -175.38 23.8194 -210.308 -1319.5 PRESSAVG: 22600 485.686 -85.6545 -120.297 -85.6545 690.203 -29.7399 -117.894 -4.16158 -1184.49 GPRESSAVG: 22600 484.224 -85.9349 -124.781 -93.5202 700.75 -31.4579 -113.807 -7.19072 -1175.86 ENERGY: 22600 6457.3532 12225.9986 5142.4634 233.7346 -113205.5696 1132.3372 1.3290 0.0000 35515.2671 -52497.0865 311.1627 -88012.3536 -52309.9967 311.2916 -12247.0818 -272.7930 457041.6370 -2.8664 3.0376 SMD 22700 -9.50407 -13.6199 5.88537 0 0 -255.117 PRESSURE: 22700 -11946.4 -401.691 -404.358 -401.691 -11114.4 185.861 -399.802 214.836 -13703.1 GPRESSURE: 22700 336.206 -157.831 -88.1628 -65.3264 793.333 204.436 -339.246 176.09 -1452.15 PRESSAVG: 22700 485.515 -62.7402 -138.513 -62.7402 639.118 2.56832 -135.181 31.1732 -1205.47 GPRESSAVG: 22700 487.496 -70.4623 -139.449 -49.7879 640.976 6.85726 -128.775 39.2133 -1208.05 ENERGY: 22700 6504.2623 12311.6138 5100.5506 268.3623 -113141.5069 1174.0401 1.4476 0.0000 35257.9705 -52523.2596 308.9084 -87781.2302 -52332.6219 311.1002 -12254.6444 -107.5362 456307.3118 -26.9459 -26.5245 SMD 22800 -9.6914 -14.3559 5.54872 0 0 -138.514 PRESSURE: 22800 -11566.4 43.3689 -366.977 43.3689 -11622.4 120.312 -364.018 141.456 -13128.8 GPRESSURE: 22800 1033.9 87.5809 -206.588 -104.45 962.466 131.32 -369.134 -18.8305 -709.888 PRESSAVG: 22800 590.349 5.00875 -162.923 5.00875 685.423 74.0663 -161.448 98.6447 -1283.15 GPRESSAVG: 22800 589.204 -5.71326 -158.835 1.6112 689.682 77.3474 -182.291 93.6016 -1291.13 ENERGY: 22800 6523.4428 12242.8965 5201.2336 246.3328 -113292.6352 1276.7572 0.8710 0.0000 35276.9853 -52524.1161 309.0750 -87801.1014 -52341.8256 310.9872 -12105.8550 428.8266 455371.7843 -2.4591 -4.0830 SMD 22900 -9.42441 -14.4581 5.2073 0 0 -20.2543 PRESSURE: 22900 -12391 282.033 -359.688 282.033 -12018.3 -28.7613 -353.583 -15.8237 -13534.2 GPRESSURE: 22900 -95.9056 30.7305 -66.501 54.4019 239.275 -19.5207 -189.851 -258.102 -1544.67 PRESSAVG: 22900 595.996 10.6345 -178.887 10.6345 696.21 -6.1116 -172.418 10.4675 -1323.15 GPRESSAVG: 22900 595.3 8.91796 -169.337 16.864 689.892 -18.6198 -170.534 7.50432 -1329.36 ENERGY: 22900 6485.4948 12153.1862 5131.7244 254.7293 -113001.5529 1107.7057 0.5513 0.0000 35376.9416 -52491.2196 309.9508 -87868.1612 -52299.2721 310.9610 -12647.8442 -467.1006 456390.6516 -10.3159 -14.7229 SMD 23000 -9.78587 -13.6171 5.47575 0 0 -113.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 23000 -11710 -157.663 -194.608 -157.663 -10941.5 -354.31 -183.737 -344.472 -12667.4 GPRESSURE: 23000 500.09 -269.085 -222.406 -219.743 912.645 -271.9 -143.511 -176.209 -683.033 PRESSAVG: 23000 505.329 -73.4632 36.6482 -73.4632 728.103 52.5442 47.7548 62.3372 -1218.66 GPRESSAVG: 23000 508.71 -72.2547 32.2444 -78.9243 720.891 64.5338 45.3384 58.6967 -1214.66 TIMING: 23000 CPU: 524.661, 0.0227851/step Wall: 524.661, 0.0227851/step, 37.8297 hours remaining, 175.324219 MB of memory 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 6440.8319 12046.0156 5130.6496 238.9757 -113287.3438 1330.2940 0.5697 0.0000 35547.3642 -52552.6432 311.4439 -88100.0073 -52360.9381 310.0313 -11772.9658 243.2342 456113.1523 4.9228 4.9814 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 -10.1165 -13.6256 5.81109 0 0 -230.7 PRESSURE: 23100 -11934.9 108.876 -185.973 108.876 -11504 403.214 -167.669 407.406 -13208.4 GPRESSURE: 23100 181.204 -71.6697 -86.3819 -44.1408 441.06 278.003 -22.6451 75.3875 -1190.03 PRESSAVG: 23100 440.98 -58.7902 -151.022 -58.7902 632.621 8.60676 -136.368 19.3178 -1077.98 GPRESSAVG: 23100 438.527 -51.6161 -161.502 -67.0191 630.389 7.6244 -124.165 23.7019 -1074.63 ENERGY: 23100 6390.9910 12204.6072 5117.9645 248.9062 -112957.3879 1038.5559 1.2828 0.0000 35449.4928 -52505.5875 310.5864 -87955.0803 -52316.7217 310.1906 -12215.7449 -189.2564 457272.8801 -1.4584 -1.9034 SMD 23200 -9.55211 -13.22 5.26912 0 0 -42.7698 PRESSURE: 23200 -11993.6 -150.639 -71.9625 -150.639 -11325.1 91.2055 -62.3361 93.6812 -13497.9 GPRESSURE: 23200 334.266 -259.949 236.489 -259.64 774.629 2.54557 -38.6681 -66.9252 -1251.84 PRESSAVG: 23200 447.823 -78.5593 -18.4649 -78.5593 684.243 14.8888 -7.43618 17.3452 -1184.27 GPRESSAVG: 23200 456.939 -78.5943 -16.342 -71.5777 689.244 12.4976 -10.9776 12.8692 -1176.85 ENERGY: 23200 6469.3870 12179.6206 5112.0490 224.6450 -113538.5843 1362.0676 0.3444 0.0000 35569.7643 -52620.7065 311.6402 -88190.4708 -52430.9450 310.2868 -12272.2044 -47.6486 455652.4853 -17.4027 -10.2235 SMD 23300 -9.02066 -13.1396 5.31207 0 0 -58.0385 PRESSURE: 23300 -11360.6 -170.463 -139.294 -170.463 -11048 -570.87 -130.773 -560.479 -13040 GPRESSURE: 23300 938.129 -318.747 211.63 -243.832 1186.04 -284.744 20.436 -240.267 -970.142 PRESSAVG: 23300 458.148 -129.845 -14.3716 -129.845 739.278 -1.16074 -4.72543 7.59326 -1149.02 GPRESSAVG: 23300 455.29 -129.343 -11.3041 -120.066 746.569 -5.53623 -4.98983 13.9385 -1153.98 ENERGY: 23300 6420.7194 12199.0479 5101.1777 242.5763 -112963.1472 1149.0008 0.6693 0.0000 35229.1149 -52620.8410 308.6556 -87849.9559 -52435.2292 310.7850 -11816.2033 384.6757 455309.9566 16.1347 15.9599 SMD 23400 -9.18206 -13.2462 5.31022 0 0 -57.7454 PRESSURE: 23400 -11703.9 -87.7766 -64.8234 -87.7766 -11497.2 396.718 -49.2726 392.171 -13087.2 GPRESSURE: 23400 824.575 -141.804 -35.4508 -126.544 710.481 451.123 -39.5252 231.715 -965.668 PRESSAVG: 23400 571.9 -119.549 -106.656 -119.549 642.345 0.309921 -94.8212 5.93449 -1253.68 GPRESSAVG: 23400 574.023 -117.862 -103.527 -128.588 635.472 7.10804 -102.842 0.552479 -1251.85 ENERGY: 23400 6490.3432 12217.3780 5077.2868 251.5927 -113243.5382 1290.3991 1.3952 0.0000 35257.4090 -52657.7342 308.9035 -87915.1432 -52477.7128 309.9468 -12096.0603 189.7962 456089.0107 -13.1466 -14.1181 SMD 23500 -9.63052 -13.1365 5.48861 0 0 -120.064 PRESSURE: 23500 -11384.8 -322.632 -158.042 -322.632 -11458.4 -46.8331 -152.202 -48.7317 -13290.3 GPRESSURE: 23500 822.758 -114.597 -81.2536 -373.542 996.317 -24.288 -60.0079 -87.2976 -1010.58 PRESSAVG: 23500 586.628 -50.2397 25.7314 -50.2397 743.058 96.0926 34.6686 90.9963 -1331.52 GPRESSAVG: 23500 581.615 -55.8554 12.9085 -58.7515 752.03 96.544 38.0823 84.9695 -1334.12 ENERGY: 23500 6480.7745 12210.5791 5084.6965 245.3076 -113193.1475 1309.8625 0.4031 0.0000 35241.4744 -52620.0498 308.7639 -87861.5243 -52441.2302 310.2300 -12044.4751 269.4967 456173.8102 -0.6114 -0.1584 SMD 23600 -9.65687 -13.1687 5.69843 0 0 -193.3 PRESSURE: 23600 -12136.7 -443.592 315.752 -443.592 -11756.3 -443.709 327.964 -444.669 -13561.8 GPRESSURE: 23600 -96.664 -273.513 306.56 -250.174 456.675 -282.551 112.104 -405.693 -1417.23 PRESSAVG: 23600 626.888 -75.1607 -72.9279 -75.1607 744.722 -54.9985 -61.3955 -56.1321 -1273.56 GPRESSAVG: 23600 620.957 -69.1711 -75.2665 -65.5205 731.924 -54.8828 -57.9834 -44.7501 -1275.59 ENERGY: 23600 6454.0134 12271.5095 5029.9982 248.3641 -112644.2230 962.1034 1.0808 0.0000 35121.1024 -52556.0512 307.7093 -87677.1537 -52372.7319 310.3084 -12484.9624 -352.4063 457432.8691 32.6837 25.7644 SMD 23700 -9.29932 -12.9495 5.56006 0 0 -145.58 PRESSURE: 23700 -11510.6 45.851 -83.913 45.851 -11255.6 114.311 -79.225 115.763 -13367.8 GPRESSURE: 23700 361.071 -96.5911 61.1299 -97.0783 532.671 155.786 -159.245 -84.8155 -1320.09 PRESSAVG: 23700 485.566 -113.436 17.706 -113.436 647.417 -124.43 24.912 -121.854 -1160.76 GPRESSAVG: 23700 487.345 -102.627 15.3209 -118.278 645.263 -124.233 29.6327 -116.201 -1151.77 ENERGY: 23700 6481.6985 12096.0348 5093.2605 233.7854 -112941.2563 1057.7129 0.7086 0.0000 35305.4833 -52672.5723 309.3247 -87978.0557 -52486.2011 309.6289 -12044.6779 -142.1147 456966.1655 -9.2588 -6.3861 SMD 23800 -9.32393 -12.742 5.43383 0 0 -102.075 PRESSURE: 23800 -11203.9 299.744 105.05 299.744 -11284.9 -150.445 104.963 -152.386 -13374.1 GPRESSURE: 23800 638.896 32.7895 -33.9972 -11.7548 614.683 -171.48 80.4354 -190.623 -1322.91 PRESSAVG: 23800 571.406 30.5693 -75.998 30.5693 679.262 -6.96601 -73.8372 -9.81752 -1247.19 GPRESSAVG: 23800 572.912 11.7365 -64.757 27.2878 684.874 -3.65278 -86.764 -19.3061 -1251.7 ENERGY: 23800 6440.9052 12254.4416 5042.4405 251.3958 -113082.4246 1271.3990 0.1535 0.0000 35183.1386 -52638.5505 308.2528 -87821.6891 -52453.7357 310.0018 -11954.3046 -23.1116 457578.7930 1.1595 2.0271 SMD 23900 -9.39395 -12.9298 5.29692 0 0 -54.8611 PRESSURE: 23900 -11311.4 294.904 91.6363 294.904 -10938.1 282.328 97.1294 283.531 -13183.1 GPRESSURE: 23900 684.493 102.618 47.0614 55.1139 993.74 215.406 -86.0159 187.922 -862.29 PRESSAVG: 23900 590.682 -52.6793 -39.6034 -52.6793 768.811 1.48753 -35.6137 -1.65866 -1345.82 GPRESSAVG: 23900 592.114 -39.9422 -37.0007 -52.4206 767.541 2.04717 -40.8602 -2.43877 -1346.18 ENERGY: 23900 6441.6085 12300.8096 5015.5886 245.6278 -113270.3278 1151.8877 0.3903 0.0000 35452.9232 -52661.4921 310.6165 -88114.4152 -52474.4231 310.3431 -11810.8484 271.9811 456511.4896 4.5585 4.4924 SMD 24000 -9.0627 -13.049 5.19208 0 0 -18.7856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 24000 -11609.3 151.131 -75.0314 151.131 -11426.9 197.578 -70.5605 191.314 -13508.1 GPRESSURE: 24000 460.952 24.2454 1.19246 53.5904 779.353 72.6828 -119.911 -67.9686 -1583.41 PRESSAVG: 24000 477.932 -52.3198 15.0263 -52.3198 848.554 51.3092 20.4079 48.898 -1242.12 GPRESSAVG: 24000 476.919 -59.3315 8.59786 -36.9633 849.705 43.6725 34.2055 61.8503 -1238.6 TIMING: 24000 CPU: 547.465, 0.022804/step Wall: 547.465, 0.022804/step, 37.8547 hours remaining, 175.324219 MB of memory 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 6505.7169 12137.5840 5069.3790 216.7784 -113281.9946 1167.4854 0.2140 0.0000 35520.8913 -52663.9456 311.2120 -88184.8369 -52474.8375 311.0456 -12181.4360 -114.3682 455916.7115 28.1229 29.3423 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 -9.19613 -12.9455 5.15041 0 0 -4.65801 PRESSURE: 24100 -10944 119.043 -536.4 119.043 -10849.8 419.637 -530.492 425.071 -12966.6 GPRESSURE: 24100 1033.72 46.3582 -273.672 -62.6634 1293.86 450.648 -375.722 211.877 -995.773 PRESSAVG: 24100 504.305 15.7201 -219.831 15.7201 781.895 172.972 -214.523 172.377 -1235.42 GPRESSAVG: 24100 501.745 24.9581 -215.433 -8.39087 790.847 180.978 -215.706 152.254 -1234.96 ENERGY: 24100 6316.6801 12268.7267 5046.0233 247.7968 -113515.3802 1487.9333 0.5313 0.0000 35455.6132 -52692.0755 310.6400 -88147.6887 -52501.2266 311.0980 -11586.8055 443.9337 455873.2583 16.9284 19.2123 SMD 24200 -9.4193 -13.0434 5.16878 0 0 -11.3859 PRESSURE: 24200 -12033.2 -105.352 -502.625 -105.352 -10911.2 -167.681 -492.69 -151.897 -13942.9 GPRESSURE: 24200 147.468 -108.05 -395.258 -114.324 1084.31 66.088 -278.759 32.6024 -1578.05 PRESSAVG: 24200 257.298 -29.6329 -158.23 -29.6329 848.763 110.481 -147.147 119.485 -1059.21 GPRESSAVG: 24200 258.249 -50.3856 -161.879 -9.77486 848.227 107.238 -144.95 118.502 -1061.36 ENERGY: 24200 6404.9642 12237.1905 4955.9327 248.6055 -113094.0163 1043.9647 1.2596 0.0000 35607.9424 -52594.1566 311.9746 -88202.0990 -52409.5015 310.8422 -12295.7622 -115.4238 457121.0991 15.6185 15.0397 LDB: ============= START OF LOAD BALANCING ============== 560.723 LDB: ============== END OF LOAD BALANCING =============== 560.724 SMD 24300 -9.54193 -13.3778 5.23927 0 0 -36.2214 PRESSURE: 24300 -12004.5 -150.363 -177.332 -150.363 -11442.6 -189.316 -168.627 -178.157 -13528.6 GPRESSURE: 24300 181.985 20.5137 -203.118 149.467 440.227 36.9168 -160.973 69.2638 -1265.63 PRESSAVG: 24300 417.223 -88.3053 1.41677 -88.3053 816.946 30.9194 10.345 43.8045 -1203.31 GPRESSAVG: 24300 424.425 -73.2029 1.10672 -97.5379 809.408 26.3469 13.8159 64.2886 -1201.48 ENERGY: 24300 6425.1523 12166.3372 5012.7791 239.9978 -112983.1562 1076.3795 1.3103 0.0000 35395.8984 -52665.3017 310.1168 -88061.2001 -52483.8705 311.5174 -12325.2543 -214.4729 456599.6701 10.2877 10.7840 LDB: ============= START OF LOAD BALANCING ============== 563.037 LDB: TIME 563.038 LOAD: AVG 1.54891 MAX 1.62213 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26993 LDB: TIME 563.038 LOAD: AVG 1.54891 MAX 1.62213 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26993 LDB: ============== END OF LOAD BALANCING =============== 563.039 SMD 24400 -9.51347 -13.1539 5.00696 -0 0 44.1348 PRESSURE: 24400 -12647.7 -11.7319 80.1547 -11.7319 -11674 228.883 86.8987 245.878 -13920 GPRESSURE: 24400 -353.008 -68.2202 132.403 -15.7408 580.485 146.459 -187.359 18.0911 -1509.89 PRESSAVG: 24400 402.99 -146.845 -19.8494 -146.845 814.333 64.6728 -11.5487 79.9315 -1078.24 GPRESSAVG: 24400 392.303 -140.773 -14.897 -144.047 814.042 52.304 -20.3081 74.5885 -1079.44 ENERGY: 24400 6498.5813 12204.4230 5019.1881 258.7554 -112883.6589 956.2666 2.3025 0.0000 35411.8417 -52532.3002 310.2565 -87944.1419 -52346.9882 310.7565 -12747.2289 -427.4710 456817.7695 46.3615 42.3006 SMD 24500 -9.33548 -12.6917 5.15389 0 0 -7.25663 PRESSURE: 24500 -11414.4 -39.2104 68.8668 -39.2104 -11102.8 -14.4377 74.5801 -9.26006 -13367.2 GPRESSURE: 24500 821.25 -361.228 226.048 -55.672 963.12 -95.3874 71.0708 -36.4085 -945.955 PRESSAVG: 24500 412.511 80.4726 0.589526 80.4726 685.179 75.0311 5.55316 87.5465 -1102.92 GPRESSAVG: 24500 414.911 64.7243 -0.71853 72.3008 695.395 90.1991 12.5304 78.7505 -1113.58 ENERGY: 24500 6349.1152 12209.3901 4972.8424 251.6998 -113178.4180 1210.1326 0.8096 0.0000 35525.9551 -52658.4731 311.2563 -88184.4283 -52472.6073 311.0389 -11961.4516 279.4715 455236.9169 -1.7439 -1.0908 SMD 24600 -9.43348 -12.3582 5.3009 0 0 -58.6752 PRESSURE: 24600 -10979.6 361.887 -103.017 361.887 -10940.3 268.188 -94.1448 265.308 -12717.4 GPRESSURE: 24600 1063.23 98.4438 -88.7348 21.0268 1264.52 1.41072 12.1222 41.8681 -765.117 PRESSAVG: 24600 501.998 10.569 139.116 10.569 690.938 81.921 147.983 81.6903 -1210.28 GPRESSAVG: 24600 503.698 15.4287 128.576 17.2784 678.774 81.4525 146.683 83.0331 -1204.72 ENERGY: 24600 6379.5382 12325.0042 5047.2765 264.0358 -113447.1966 1472.8029 0.6767 0.0000 35349.2215 -52608.6408 309.7079 -87957.8623 -52424.1957 310.4560 -11545.7825 520.8771 454282.5821 -5.7829 -7.4175 SMD 24700 -9.82973 -12.5469 5.50595 0 0 -130.255 PRESSURE: 24700 -11581.9 389.021 -21.2423 389.021 -11911.4 316.986 -5.161 322.368 -13219.8 GPRESSURE: 24700 323.631 139.246 46.2204 251.272 608.901 284.009 62.9851 226.931 -1313.66 PRESSAVG: 24700 614.727 89.8398 95.1248 89.8398 745.822 22.0829 104.972 21.736 -1348.86 GPRESSAVG: 24700 614.513 84.1784 97.8859 85.1655 744.861 27.1382 103.205 24.4275 -1349.57 ENERGY: 24700 6420.7189 12119.5094 5050.4231 244.4086 -113035.9298 1071.1137 2.0140 0.0000 35516.8467 -52610.8954 311.1765 -88127.7422 -52424.3754 311.1156 -12237.6973 -127.0414 456080.5241 3.8967 3.2686 SMD 24800 -9.82293 -12.8524 5.69162 0 0 -195.102 PRESSURE: 24800 -11508.1 299.494 -204.333 299.494 -11984.8 77.7009 -196.465 89.5561 -13589.3 GPRESSURE: 24800 534.306 245.469 -101.027 181.751 350.81 -171.921 156.14 -146.857 -1319.4 PRESSAVG: 24800 495.758 22.1626 43.0217 22.1626 699.731 16.006 54.9996 24.9279 -1271.56 GPRESSAVG: 24800 498.208 32.5466 49.6819 30.033 708.6 4.03017 53.2872 28.8673 -1263.09 ENERGY: 24800 6567.4055 12331.5948 5029.4047 249.5471 -112946.8166 877.8250 1.3402 0.0000 35302.8893 -52586.8100 309.3020 -87889.6993 -52408.3110 310.6070 -12360.7246 -144.7620 455496.1565 -25.3562 -18.7601 SMD 24900 -9.67122 -12.991 5.67944 0 0 -191.219 PRESSURE: 24900 -11575.3 338.361 -237.973 338.361 -11635.9 531.432 -235.363 536.242 -13532.8 GPRESSURE: 24900 750.22 234.46 -127.743 297.613 633.704 285.827 -83.0426 307.253 -1140.94 PRESSAVG: 24900 463.612 34.3496 -30.7334 34.3496 691.555 138.164 -25.7479 146.823 -1100.52 GPRESSAVG: 24900 458.256 30.7206 -35.4315 32.4014 690.763 142.594 -24.0123 144.434 -1097.01 ENERGY: 24900 6420.7925 12253.1349 5050.0955 268.9499 -113456.1633 1218.4499 0.6744 0.0000 35646.8876 -52597.1786 312.3159 -88244.0662 -52411.6969 310.9724 -12248.0084 80.9935 454743.7178 18.2142 17.3373 SMD 25000 -9.59119 -13.0232 5.54195 0 0 -143.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 25000 -11933 152.165 69.804 152.165 -12164.4 493.843 71.2978 506.23 -13902.3 GPRESSURE: 25000 332.438 229.037 147.457 132.944 383.23 230.95 16.6168 353.863 -1635.16 PRESSAVG: 25000 583.135 94.4552 -48.6489 94.4552 597.497 142.806 -45.405 151.226 -1254.71 GPRESSAVG: 25000 589.731 97.5061 -46.998 89.1007 601.789 143.561 -51.3892 150.76 -1263.27 TIMING: 25000 CPU: 570.31, 0.0228454/step Wall: 570.31, 0.0228454/step, 37.9171 hours remaining, 175.324219 MB of memory 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 6523.8198 12309.2071 5040.1428 235.8943 -112984.6243 932.8829 0.7532 0.0000 35405.3597 -52536.5645 310.1997 -87941.9242 -52347.3132 311.5039 -12666.5732 -306.4975 455723.0411 -24.6924 -23.9157 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 -9.49242 -13.2662 5.28114 0 0 -53.5487 PRESSURE: 25100 -11755.5 -132.784 -8.07601 -132.784 -11700.9 19.3811 -11.9226 27.2779 -13768.8 GPRESSURE: 25100 397.237 -14.7813 3.73494 -17.9727 446.601 135.396 95.8295 -1.08668 -1405.12 PRESSAVG: 25100 578.541 -29.5941 137.666 -29.5941 750.167 153.637 138.738 163.967 -1291.08 GPRESSAVG: 25100 574.678 -34.3886 133.157 -31.575 741.404 162.087 137.479 165.008 -1293 ENERGY: 25100 6435.5684 12366.0255 5060.4223 262.4770 -112918.9189 928.3554 0.5332 0.0000 35305.3862 -52560.1510 309.3238 -87865.5373 -52373.6004 310.8245 -12408.3873 -187.0954 455387.4748 12.5441 7.6938 SMD 25200 -9.60069 -12.974 5.486 0 0 -125.062 PRESSURE: 25200 -11962 55.4712 -16.3465 55.4712 -11602.9 418.073 -19.4883 420.244 -13629.9 GPRESSURE: 25200 153.894 67.2129 -163.302 -40.5482 296.769 410.366 -35.9383 310.901 -1426.59 PRESSAVG: 25200 581.987 -95.2166 48.5214 -95.2166 685.696 137.59 47.2804 142.116 -1255.54 GPRESSAVG: 25200 582.936 -97.0434 64.9222 -89.1708 679.875 140.784 44.8342 144.162 -1252.96 ENERGY: 25200 6442.4936 12407.8136 4964.1490 263.8108 -112992.3470 939.0568 0.3230 0.0000 35491.2370 -52483.4631 310.9521 -87974.7001 -52286.0275 310.8358 -12398.2501 -325.3093 455368.6180 4.0477 3.2836 SMD 25300 -9.67598 -12.8263 5.66987 0 0 -189.284 PRESSURE: 25300 -11331 109.082 718.22 109.082 -10827.3 225.557 718.98 227.579 -13290.2 GPRESSURE: 25300 844.956 -24.3952 575.839 -27.1697 998.981 147.376 405.327 135.626 -974.201 PRESSAVG: 25300 557.373 48.3907 87.4715 48.3907 568.453 -71.2262 85.187 -65.5014 -1226.09 GPRESSAVG: 25300 552.75 56.908 68.6362 34.8141 574.522 -73.3233 93.5705 -62.075 -1225.87 ENERGY: 25300 6473.9965 12271.0018 5004.7524 249.6000 -113039.1753 1143.3752 0.2973 0.0000 35386.4153 -52509.7368 310.0338 -87896.1521 -52320.9554 310.9613 -11816.1488 289.9118 455436.9400 -33.4224 -32.8656 SMD 25400 -10.0138 -13.0068 5.28163 0 0 -54.7604 PRESSURE: 25400 -11321.8 3.73154 203.817 3.73154 -10954 -369.756 208.832 -375.578 -13134.1 GPRESSURE: 25400 645.329 -6.72225 144.119 54.2951 797.372 -182.787 136.003 -265.997 -1064.5 PRESSAVG: 25400 606.206 -76.1251 103.226 -76.1251 656.244 -13.5735 107.135 -17.7962 -1315.62 GPRESSAVG: 25400 614.847 -85.368 102.075 -59.01 653.242 -8.50386 105.745 -10.2825 -1328.36 ENERGY: 25400 6490.9620 12291.0964 5034.5362 247.9447 -113141.4371 1062.8237 0.3378 0.0000 35455.4047 -52558.3316 310.6382 -88013.7363 -52371.3721 311.3957 -11803.3152 126.0667 454790.0753 -17.7240 -20.0904 SMD 25500 -9.90536 -13.0631 5.39121 0 0 -93.1732 PRESSURE: 25500 -11126 -205.163 121.019 -205.163 -10919 -109.821 131.181 -117.005 -13644.6 GPRESSURE: 25500 1041.76 -188.611 161.477 -108.764 1024.49 261.896 256.846 -203.661 -1243.84 PRESSAVG: 25500 613.29 -49.3136 30.4675 -49.3136 645.761 -36.311 39.4085 -41.7505 -1233.06 GPRESSAVG: 25500 603.955 -48.3483 44.9926 -51.2642 651.071 -57.2727 37.3299 -49.0686 -1223.26 ENERGY: 25500 6488.2892 12313.2477 5009.4891 261.3520 -113269.9721 1131.5721 1.1481 0.0000 35478.0938 -52586.7801 310.8370 -88064.8739 -52395.5207 310.8467 -11896.5200 274.1384 454958.7053 8.6638 10.5882 SMD 25600 -10.1451 -12.9037 5.64317 0 0 -181.053 PRESSURE: 25600 -12104.8 -41.1848 -351.285 -41.1848 -11477.6 -49.7149 -344.402 -56.3205 -13260 GPRESSURE: 25600 401.758 -71.0867 -436.823 282.42 574.908 51.3505 -177.839 119.301 -1114.78 PRESSAVG: 25600 612.339 -78.0914 50.0211 -78.0914 810.455 -77.213 59.8694 -81.2191 -1353.64 GPRESSAVG: 25600 622.106 -74.6735 42.5407 -73.3863 813.468 -86.1836 63.4163 -84.2823 -1356.88 ENERGY: 25600 6419.8904 12349.5769 5102.6937 261.0921 -113144.1334 1072.5757 0.6645 0.0000 35260.9968 -52676.6433 308.9349 -87937.6401 -52486.4115 311.2550 -12280.8074 -46.0368 455078.2866 23.0497 26.2328 SMD 25700 -10.0891 -13.1437 5.44943 0 0 -114.095 PRESSURE: 25700 -11485 -280.024 88.9395 -280.024 -11500.1 -155.507 90.9613 -151.713 -13484.9 GPRESSURE: 25700 466.501 -123.86 -53.8362 22.6827 680.657 -162.551 56.1747 -51.6375 -1496.97 PRESSAVG: 25700 599.393 -48.2003 30.7642 -48.2003 757.8 -31.6738 33.9144 -32.4791 -1321.3 GPRESSAVG: 25700 591.662 -44.4624 29.9571 -52.8531 748.741 -25.2994 41.6224 -31.4821 -1314.2 ENERGY: 25700 6412.7046 12410.8974 5074.0993 247.9827 -113259.4395 1117.1012 0.4182 0.0000 35347.2725 -52648.9636 309.6908 -87996.2361 -52463.1407 310.8882 -12156.6467 -116.6044 455429.1150 11.9653 8.7354 SMD 25800 -9.81995 -13.4991 5.23059 0 0 -38.4188 PRESSURE: 25800 -11521.8 -164.353 52.427 -164.353 -11573.4 -96.2063 56.4054 -90.1141 -13469.9 GPRESSURE: 25800 499.047 -25.423 39.5204 82.1095 581.87 -121.357 43.6669 -5.56264 -1375.74 PRESSAVG: 25800 512.276 -31.9056 51.0309 -31.9056 700.042 -75.8057 53.3973 -72.6076 -1211.83 GPRESSAVG: 25800 517.433 -39.4337 56.7459 -26.7711 701.861 -58.5242 52.3593 -83.4978 -1216.5 ENERGY: 25800 6388.4623 12282.7241 5044.0275 254.6458 -113316.1394 1199.6834 0.4834 0.0000 35504.4588 -52641.6542 311.0680 -88146.1129 -52450.1079 311.0784 -12188.3620 -98.2748 455742.1444 0.1628 0.9316 SMD 25900 -9.62038 -13.529 5.46023 0 0 -118.543 PRESSURE: 25900 -12108.2 -147.146 -42.5812 -147.146 -11251.9 299.558 -34.57 308.644 -13334.4 GPRESSURE: 25900 371.735 -41.434 60.6497 86.3837 510.136 -31.9248 46.6991 166.769 -1277.93 PRESSAVG: 25900 506.802 50.2192 62.2864 50.2192 810.363 37.1569 69.9676 46.126 -1260.4 GPRESSAVG: 25900 518.205 54.3375 68.608 37.8457 813.884 28.1022 62.0166 49.3669 -1258.89 ENERGY: 25900 6429.6766 12176.5131 5063.6515 258.6668 -113015.3529 1142.9076 0.7459 0.0000 35244.0637 -52699.1277 308.7866 -87943.1914 -52514.3155 310.1316 -12231.4644 -132.0196 456183.6588 18.9210 24.4002 SMD 26000 -9.57085 -13.2719 5.40328 0 0 -99.1063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 26000 -11335.6 -224.986 -224.447 -224.986 -11690.8 -112.109 -224.03 -100.907 -13165.3 GPRESSURE: 26000 986.407 54.8481 98.4132 -242.067 561.073 -58.9543 -159.121 -141.744 -1187.12 PRESSAVG: 26000 602.709 1.59658 -3.67926 1.59658 650.969 121.872 0.908254 130.918 -1302.42 GPRESSAVG: 26000 596.69 -6.11425 -12.7733 17.6858 651.284 122.412 5.51796 138.621 -1302.36 TIMING: 26000 CPU: 593.261, 0.0229506/step Wall: 593.261, 0.0229506/step, 38.0853 hours remaining, 175.324219 MB of memory 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 6418.5965 12306.0752 5068.4979 255.2509 -113307.5981 1099.1887 0.4204 0.0000 35355.5669 -52804.0017 309.7635 -88159.5685 -52610.8135 309.3310 -12063.8697 120.1214 454717.2884 -16.2475 -18.1275 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 -9.61476 -13.33 5.15467 0 0 -13.0857 PRESSURE: 26100 -11831.6 23.7655 79.899 23.7655 -11316.3 -92.554 87.3702 -84.4308 -13096.3 GPRESSURE: 26100 702.79 87.7625 188.285 -96.1166 923.554 46.8575 213.427 -74.0915 -947.134 PRESSAVG: 26100 598.221 -10.4061 73.3435 -10.4061 659.978 44.4483 77.1501 54.3509 -1257.11 GPRESSAVG: 26100 587.269 -6.57571 79.9741 -29.9346 663.15 51.9086 65.7587 51.1624 -1256.8 ENERGY: 26100 6411.9807 12238.4259 5141.8881 251.6817 -113168.5192 1051.8341 0.5569 0.0000 35239.3522 -52832.7994 308.7453 -88072.1517 -52642.9252 309.8550 -12081.3769 226.4035 454916.5900 0.3636 -2.1269 SMD 26200 -9.34143 -13.7054 5.12461 0 0 -2.99127 PRESSURE: 26200 -11909.4 122.201 -71.9727 122.201 -12140.8 323.83 -67.4363 323.556 -13730.8 GPRESSURE: 26200 231.864 205.278 -96.0027 255.147 172.581 311.367 -51.2687 513.172 -1517.84 PRESSAVG: 26200 435.909 -97.0632 91.9559 -97.0632 685.978 180.828 99.9442 184.293 -1110.34 GPRESSAVG: 26200 441.12 -97.7175 74.5695 -84.7148 677.595 166.274 104.2 189.951 -1103.07 ENERGY: 26200 6464.3134 12286.5074 5154.2578 255.7042 -112945.7443 872.7475 0.2137 0.0000 35179.2530 -52732.7473 308.2187 -87912.0003 -52545.9979 309.8330 -12593.6636 -371.1305 456006.6997 3.8472 5.2153 SMD 26300 -9.30707 -13.4546 5.41679 0 0 -104.84 PRESSURE: 26300 -11738.7 -89.7726 -355.661 -89.7726 -11488.5 4.27147 -347.991 9.17879 -12904.2 GPRESSURE: 26300 713.36 -109.791 -240.542 -113.994 840.021 106.42 -69.5156 107.103 -824.282 PRESSAVG: 26300 548.913 -99.1592 54.7684 -99.1592 640.914 151.599 59.7633 154.985 -1205.42 GPRESSAVG: 26300 548.384 -92.9904 63.38 -94.4677 636.676 149.019 56.8223 157.531 -1203.63 ENERGY: 26300 6426.3890 12275.3795 5032.2544 250.7348 -113219.5379 1260.0109 0.4384 0.0000 35252.2050 -52722.1259 308.8579 -87974.3309 -52538.9992 309.4999 -12043.7843 243.0331 455279.6013 -5.1993 -6.1896 SMD 26400 -8.82505 -12.9387 5.1661 0 0 -18.0988 PRESSURE: 26400 -11861.1 -109.796 214.409 -109.796 -11445.7 83.9381 224.208 83.5853 -13288.4 GPRESSURE: 26400 622.725 -124.215 29.4879 71.3845 887.232 -154.616 37.3815 100.56 -1182.65 PRESSAVG: 26400 471.111 -38.9411 29.7835 -38.9411 670.2 85.9472 38.0369 92.1642 -1199.33 GPRESSAVG: 26400 463.636 -32.8258 39.8745 -45.0876 677.012 88.6739 44.0568 80.396 -1208.2 ENERGY: 26400 6428.1691 12247.3189 5026.8044 242.7544 -113086.5647 1039.3027 0.7114 0.0000 35295.9559 -52805.5479 309.2412 -88101.5038 -52619.9613 309.2944 -12198.4018 109.1020 456102.5695 -19.3382 -22.5185 SMD 26500 -9.18595 -13.0508 5.31392 0 0 -69.7978 PRESSURE: 26500 -11648.4 -174.498 -117.419 -174.498 -10905.1 218.906 -109.707 218.236 -13262.5 GPRESSURE: 26500 551.826 199.003 -173.943 -138.789 858.698 -17.3285 -142.483 36.347 -1160.02 PRESSAVG: 26500 525.084 -149.276 59.2877 -149.276 747.92 68.9348 70.1557 67.2226 -1185.41 GPRESSAVG: 26500 531.679 -152.277 57.0974 -151.781 742.699 82.4753 65.5047 59.0997 -1189.07 ENERGY: 26500 6486.1914 12287.4381 5066.2970 257.0024 -113378.5325 1255.7232 1.2621 0.0000 35250.7438 -52773.8745 308.8451 -88024.6183 -52591.8072 310.1578 -11938.6626 83.5016 455645.7259 29.1986 28.4356 SMD 26600 -9.44144 -13.5424 5.50083 0 0 -135.078 PRESSURE: 26600 -11125.6 87.4105 -601.648 87.4105 -11383.9 200.5 -593.835 200.151 -12697.7 GPRESSURE: 26600 1075.39 55.7171 -466.834 52.0198 803.841 -58.8836 -289.487 12.9449 -549.975 PRESSAVG: 26600 414.926 -126.183 -62.7641 -126.183 663.562 146.232 -54.35 143.807 -1171.9 GPRESSAVG: 26600 426.315 -126.191 -77.7626 -127.289 660.647 132.426 -43.2333 155.598 -1164.25 ENERGY: 26600 6390.5274 12238.8545 5058.0221 250.8335 -113592.0854 1385.9366 1.1446 0.0000 35507.3955 -52759.3712 311.0937 -88266.7667 -52576.6107 310.3669 -11735.7247 443.0870 455348.0146 -31.1385 -25.7623 SMD 26700 -10.0439 -13.9341 5.51265 0 0 -139.532 PRESSURE: 26700 -11756.5 137.102 -242.791 137.102 -11662.5 70.3636 -234.009 74.4835 -13730.1 GPRESSURE: 26700 646.871 148.752 78.4851 131.619 332.222 156.303 -68.4793 -44.5405 -1481.65 PRESSAVG: 26700 486.3 -13.9843 -6.89475 -13.9843 645.403 71.2916 -0.23249 72.9141 -1184.26 GPRESSAVG: 26700 478.982 -12.7408 4.99948 -11.0321 655.76 85.2309 -5.67927 76.2578 -1191.77 ENERGY: 26700 6398.9696 12193.2143 5028.1216 271.8789 -113151.6446 1106.0360 1.3757 0.0000 35401.6350 -52750.4134 310.1671 -88152.0484 -52565.6224 310.2388 -12383.0429 -167.5182 456414.4393 -17.5190 -19.0099 SMD 26800 -10.5559 -14.0387 5.14843 0 0 -13.3516 PRESSURE: 26800 -12163.4 -39.6932 -153.677 -39.6932 -11853.3 326.192 -145.332 339.157 -14037.1 GPRESSURE: 26800 207.024 -92.6349 -105.854 139.558 99.1888 331.457 -102.786 279.634 -1693.72 PRESSAVG: 26800 623.74 -36.2899 -138.905 -36.2899 718.487 7.07137 -130.218 17.8239 -1375.33 GPRESSAVG: 26800 617.167 -36.7364 -137.415 -40.2062 710.714 3.3257 -129.307 9.93293 -1365.18 ENERGY: 26800 6419.3681 12261.4264 5000.5055 235.2848 -113165.1585 1036.1202 0.9794 0.0000 35491.0813 -52720.3928 310.9508 -88211.4741 -52528.0409 310.6485 -12684.5859 -462.5024 456257.9952 -11.0336 -12.4335 SMD 26900 -10.3796 -14.4673 5.45527 0 0 -120.293 PRESSURE: 26900 -11746.4 186.145 -75.0379 186.145 -11799.1 229.896 -75.8791 243.979 -14053.4 GPRESSURE: 26900 627.088 -50.552 -20.799 142.39 501.481 27.1571 -95.3928 -2.83643 -1706.68 PRESSAVG: 26900 680.951 -22.7234 -36.8107 -22.7234 708.546 137.557 -34.5477 146.826 -1356.58 GPRESSAVG: 26900 680.949 -22.7977 -35.0844 -12.6626 713.592 131.298 -38.2635 138.115 -1360.13 ENERGY: 26900 6467.5970 12209.5857 5158.5169 273.5811 -113318.9173 1072.5025 0.9623 0.0000 35418.6096 -52717.5621 310.3158 -88136.1717 -52528.1970 310.9337 -12532.9822 -192.7029 454454.3127 10.9731 11.4719 SMD 27000 -10.6837 -14.4621 5.43186 0 0 -112.509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 27000 -12385.6 187.946 -218.634 187.946 -11577.1 -68.5826 -212.206 -50.3511 -13756.8 GPRESSURE: 27000 -22.3458 88.0147 -121.492 -5.62298 584.581 -48.7233 -143.438 10.5815 -1603.32 PRESSAVG: 27000 700.901 -33.4359 -15.5059 -33.4359 608.428 55.4466 -12.3393 72.2562 -1361.47 GPRESSAVG: 27000 703.701 -27.7068 -20.4745 -29.1134 609.36 64.7147 -9.97321 81.9355 -1364.61 TIMING: 27000 CPU: 616.104, 0.0228426/step Wall: 616.104, 0.0228426/step, 37.8997 hours remaining, 175.324219 MB of memory 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 6446.2632 12323.6335 5061.7710 227.9113 -113126.7840 1078.6391 1.3252 0.0000 35230.5583 -52756.6823 308.6682 -87987.2407 -52566.4781 310.2046 -12573.1764 -347.0268 454356.1444 -17.3791 -17.1826 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 -11.1601 -14.3235 5.21068 0 0 -36.0187 PRESSURE: 27100 -11408 123.437 -422.884 123.437 -11886 117.35 -419.076 134.852 -13131.9 GPRESSURE: 27100 767.414 290.063 -236.85 37.5676 558.825 119.52 -68.4571 -148.827 -950.118 PRESSAVG: 27100 543.211 91.2143 -81.3052 91.2143 720.566 1.36071 -75.9369 18.4297 -1284.33 GPRESSAVG: 27100 539.044 76.3723 -80.9705 83.5544 720.22 4.56827 -80.6557 18.2777 -1279.23 ENERGY: 27100 6442.4645 12311.1391 5044.5255 230.9319 -113273.2561 1196.3614 0.8845 0.0000 35291.5126 -52755.4366 309.2023 -88046.9492 -52571.1740 309.9436 -12141.9665 125.3736 454751.6707 -6.8508 -6.6547 SMD 27200 -11.1561 -14.0997 5.13363 0 0 -9.59932 PRESSURE: 27200 -11502 -224.325 -391.116 -224.325 -11436.1 152.422 -390.017 170.681 -13306.9 GPRESSURE: 27200 1015.2 53.695 -226.903 -152.612 667.298 63.2447 -340.537 79.9517 -855.07 PRESSAVG: 27200 533.09 59.3558 -91.6868 59.3558 701.298 79.4584 -89.4166 97.7774 -1175.63 GPRESSAVG: 27200 540.694 63.6584 -95.014 56.1913 693.309 75.5888 -81.9427 93.8356 -1175.41 ENERGY: 27200 6287.7393 12217.6426 5080.6499 253.9871 -113160.9066 1158.1391 0.7723 0.0000 35379.2241 -52782.7521 309.9708 -88161.9762 -52589.7936 310.3979 -12081.6965 275.8085 454640.6210 19.5875 19.5305 SMD 27300 -11.084 -14.2891 5.12827 0 0 -8.08263 PRESSURE: 27300 -11237.7 -284.788 -317.586 -284.788 -11411.9 49.1181 -311.553 62.962 -13175.9 GPRESSURE: 27300 974.899 -152.809 -126.682 -162.283 703.321 -177.942 -80.5472 -264.681 -930.898 PRESSAVG: 27300 566.513 60.2549 -49.8923 60.2549 611.875 -17.0914 -48.4263 -0.514869 -1155.42 GPRESSAVG: 27300 564.236 65.3834 -43.3164 62.7908 616.379 -18.7331 -54.6017 4.58673 -1160.54 ENERGY: 27300 6403.4688 12165.8437 5098.1509 256.5882 -113059.2862 1082.2978 0.5478 0.0000 35308.3522 -52744.0367 309.3498 -88052.3889 -52557.7675 310.0829 -11941.8310 249.1072 454003.4607 7.6565 6.6911 SMD 27400 -10.7204 -13.9808 4.90662 0 0 68.5697 PRESSURE: 27400 -11811.7 92.5601 -354.539 92.5601 -10696.6 110.663 -348.325 133.523 -13118.4 GPRESSURE: 27400 210.218 -1.48963 -53.8066 40.5985 991.468 28.8418 7.70845 -102.379 -1136.54 PRESSAVG: 27400 556.566 63.2075 21.1023 63.2075 649.858 22.3245 26.5814 44.3487 -1171.12 GPRESSAVG: 27400 556.963 64.5853 11.0229 62.0948 655.003 18.0198 32.1064 49.9518 -1174.46 ENERGY: 27400 6403.0091 12190.6385 5034.9937 220.1699 -113000.6512 1114.5046 1.7998 0.0000 35250.2856 -52785.2501 308.8411 -88035.5357 -52602.5705 309.5713 -11875.5577 21.7140 455099.1727 11.7681 12.5017 SMD 27500 -10.6625 -13.6783 4.87157 0 0 80.3983 PRESSURE: 27500 -12091 -9.30636 40.9494 -9.30636 -11922.5 5.1241 40.6615 17.4301 -13500.9 GPRESSURE: 27500 232.3 -51.6655 -25.8528 -60.8994 191.959 -114.563 141.031 -208.456 -1326.24 PRESSAVG: 27500 513.059 -15.3421 -101.668 -15.3421 757.036 10.8235 -97.4504 30.2614 -1247.14 GPRESSAVG: 27500 515.635 -18.89 -105.626 -21.6598 752.607 12.2881 -99.3544 22.2591 -1234.58 ENERGY: 27500 6413.9801 12284.9826 5046.6084 237.6772 -113232.0363 1078.8481 0.4872 0.0000 35296.7996 -52872.6531 309.2486 -88169.4527 -52685.0640 309.7467 -12504.7995 -300.6590 453665.3797 7.6522 11.2194 SMD 27600 -10.3828 -13.584 5.33996 0 0 -82.6665 PRESSURE: 27600 -11776 45.8229 -122.891 45.8229 -10936.5 -110.567 -123.034 -99.7503 -12897.4 GPRESSURE: 27600 368.455 -24.4079 44.0739 85.6047 1053.66 -384.549 -53.2045 -130.772 -1082.48 PRESSAVG: 27600 522.46 24.427 -64.2553 24.427 802.812 48.9067 -64.1625 59.9643 -1321.5 GPRESSAVG: 27600 517.122 23.0375 -49.0267 22.2176 809.743 43.4441 -74.0306 67.9484 -1325.34 ENERGY: 27600 6346.4342 12285.9085 5053.5402 250.0519 -112822.3487 1022.2834 0.9829 0.0000 34978.1715 -52884.9761 306.4570 -87863.1476 -52703.3808 309.6478 -11869.9689 113.2140 456093.0348 1.2568 0.5099 SMD 27700 -10.7749 -13.4035 5.83395 0 0 -254.625 PRESSURE: 27700 -11709.3 337.872 219.117 337.872 -11049 521.959 225.813 538.309 -13268.1 GPRESSURE: 27700 517.283 73.263 50.2628 67.3415 932.08 351.036 300.074 165.192 -1237.88 PRESSAVG: 27700 438.362 29.4896 -45.6656 29.4896 855.405 82.2561 -42.5895 94.8916 -1221.15 GPRESSAVG: 27700 436.043 33.7312 -45.4275 43.2694 850.699 88.0622 -36.4316 88.6481 -1223.72 ENERGY: 27700 6409.5725 12119.5412 5054.6140 240.6996 -113267.0395 1258.1942 0.7212 0.0000 35362.5060 -52821.1907 309.8243 -88183.6967 -52634.8652 309.0529 -12008.8029 70.4943 455484.8613 24.2047 21.0069 SMD 27800 -10.6308 -13.8456 5.55635 0 0 -158.535 PRESSURE: 27800 -12062.9 82.2985 -158.419 82.2985 -11922.8 164.089 -153.711 179.799 -13983.5 GPRESSURE: 27800 244.93 121.679 -179.576 -153.921 407.266 56.205 -111.624 42.6264 -1801.24 PRESSAVG: 27800 602.548 -45.5799 49.0711 -45.5799 788.684 177.041 56.0564 191.956 -1325.99 GPRESSAVG: 27800 609.159 -49.0057 48.0488 -54.0862 784.643 174.809 50.2276 189.788 -1324.08 ENERGY: 27800 6352.2124 12243.9940 5074.9297 242.4061 -112954.2802 832.6745 0.6227 0.0000 35305.1548 -52902.2860 309.3218 -88207.4408 -52713.2575 309.4235 -12656.3676 -383.0153 455024.4493 21.7466 23.2393 SMD 27900 -10.4395 -13.3898 5.64644 0 0 -190.177 PRESSURE: 27900 -11369.6 -95.8331 34.8607 -95.8331 -11395.1 464.505 37.7381 477.736 -13593.5 GPRESSURE: 27900 684.123 -77.3391 156.682 -5.91965 906.627 239.364 89.763 502.282 -1233.81 PRESSAVG: 27900 478.355 -33.5741 42.9938 -33.5741 689.045 104.441 44.9288 118.379 -1325.15 GPRESSAVG: 27900 476.541 -29.2648 45.8579 -27.133 694.827 105.729 55.7539 116.446 -1326.71 ENERGY: 27900 6309.8439 12213.7775 5053.1630 224.5408 -113173.0772 1133.0075 0.2478 0.0000 35200.2423 -53038.2544 308.4026 -88238.4967 -52854.5193 308.7834 -12119.3971 118.9804 454542.2222 -52.5846 -51.7801 SMD 28000 -10.8205 -12.5273 5.71423 0 0 -214.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 28000 -11664 -48.7768 -368.494 -48.7768 -11267.6 15.0474 -362.388 30.9109 -13721.3 GPRESSURE: 28000 547.11 -135.124 -163.772 -101.551 944.503 -36.0266 -133.288 187.097 -1507.74 PRESSAVG: 28000 556.887 24.3535 -26.1979 24.3535 745.442 133.09 -18.7032 148.017 -1235.24 GPRESSAVG: 28000 559.402 24.1155 -30.1148 19.4027 737.329 130.156 -24.5094 149.318 -1230.73 TIMING: 28000 CPU: 638.953, 0.0228494/step Wall: 638.953, 0.0228494/step, 37.9046 hours remaining, 175.324219 MB of memory 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 6373.3074 12261.5524 5059.2271 260.0354 -113162.2590 1203.8264 0.6374 0.0000 34979.5317 -53024.1411 306.4689 -88003.6727 -52844.5394 308.2384 -12217.6604 -5.3767 455781.9058 22.3639 21.9996 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 -10.7163 -12.3345 5.46306 0 0 -127.167 PRESSURE: 28100 -11219.6 44.9677 -263.73 44.9677 -11617.7 138.677 -262.708 159.523 -13218.6 GPRESSURE: 28100 983.541 -80.7983 -165.041 -193.156 533.188 214.468 -156.598 39.3102 -1070.32 PRESSAVG: 28100 542.16 16.5912 -58.9951 16.5912 754.238 147.523 -54.1643 169.012 -1306.52 GPRESSAVG: 28100 536.756 11.6562 -66.3972 17.8429 761.664 152.678 -49.6486 173.067 -1313.94 ENERGY: 28100 6327.5688 12227.4663 5062.9572 256.8636 -113075.0940 1002.3717 1.6215 0.0000 35171.0658 -53025.1791 308.1470 -88196.2449 -52834.8314 308.8669 -12018.6198 148.8034 455333.6397 -3.3728 -5.1725 SMD 28200 -10.7217 -12.3346 5.4803 0 0 -133.504 PRESSURE: 28200 -12080.3 331.27 4.62471 331.27 -11467.2 288.335 7.03475 311.225 -13804.5 GPRESSURE: 28200 95.5977 405.43 60.4254 197.554 609.715 13.6741 118.097 165.119 -1562.31 PRESSAVG: 28200 488.962 20.4474 55.9677 20.4474 734.421 71.8339 57.8653 91.2847 -1217.12 GPRESSAVG: 28200 496.525 22.1335 57.5121 16.7979 733.334 64.7535 54.2249 88.4185 -1214.93 ENERGY: 28200 6344.2645 12135.1717 5066.5333 241.6072 -113010.9521 1016.2148 0.9965 0.0000 35208.6357 -52997.5282 308.4762 -88206.1640 -52804.6544 309.3108 -12450.6652 -285.6648 455576.9998 2.0875 4.9752 LDB: ============= START OF LOAD BALANCING ============== 652.236 LDB: ============== END OF LOAD BALANCING =============== 652.236 SMD 28300 -10.5292 -12.1605 5.46443 0 0 -128.34 PRESSURE: 28300 -11195.3 56.5261 -195.049 56.5261 -10774.4 280.119 -193.669 305.689 -13129.9 GPRESSURE: 28300 1010.31 42.88 -208.547 101.366 1118.28 127.028 46.8962 -32.69 -729.954 PRESSAVG: 28300 668.711 -5.68288 -49.8391 -5.68288 669.112 66.6047 -48.414 92.7063 -1311.78 GPRESSAVG: 28300 666.773 -0.796192 -43.4319 -8.2393 664.361 64.8802 -36.9219 87.8306 -1308.84 ENERGY: 28300 6299.3797 12220.7413 5100.3131 251.9657 -113255.3464 1263.6785 1.4046 0.0000 35171.6051 -52946.2583 308.1517 -88117.8635 -52759.5849 308.9200 -11699.8909 466.2118 454491.4064 8.6820 7.4313 LDB: ============= START OF LOAD BALANCING ============== 654.5 LDB: TIME 654.501 LOAD: AVG 1.55593 MAX 1.63885 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27615 LDB: TIME 654.502 LOAD: AVG 1.55593 MAX 1.63312 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27615 LDB: ============== END OF LOAD BALANCING =============== 654.503 SMD 28400 -10.5427 -12.1947 5.91733 0 0 -286.021 PRESSURE: 28400 -11670.6 -126.68 415.281 -126.68 -11690.8 536.294 417.474 556.063 -13321.9 GPRESSURE: 28400 854.256 -51.2112 277.12 43.5037 716.026 227.382 355.452 232.008 -1224.02 PRESSAVG: 28400 606.732 0.450986 30.4788 0.450986 717.676 90.0421 33.9286 112.929 -1225.04 GPRESSAVG: 28400 608.667 3.15834 27.9874 11.9322 726.756 88.315 33.2741 112.617 -1232.05 ENERGY: 28400 6337.9627 12195.3565 5076.1589 257.3852 -112902.2478 937.4808 1.0827 0.0000 35166.1171 -52930.7040 308.1036 -88096.8211 -52745.5647 308.9004 -12227.7773 115.4194 455239.3283 33.1232 34.4569 SMD 28500 -10.0973 -12.718 5.3878 0 0 -102.413 PRESSURE: 28500 -12370.3 -286.76 14.8262 -286.76 -11770.6 -168.178 16.3474 -149.183 -13688.2 GPRESSURE: 28500 224.726 -105.327 36.6695 -72.8427 391.407 -145.133 -74.1007 1.8513 -1476.21 PRESSAVG: 28500 588.075 162.164 40.8893 162.164 560.426 -34.6012 42.2503 -15.8384 -1212.65 GPRESSAVG: 28500 593.772 141.889 44.0206 160.799 553.826 -19.2839 29.3687 -11.6004 -1208.24 ENERGY: 28500 6396.5798 12221.3688 5017.5902 236.8449 -112889.0324 879.2505 1.3997 0.0000 35245.8638 -52890.1346 308.8023 -88135.9985 -52698.5684 308.9056 -12609.7059 -286.6909 456266.7738 -21.3842 -20.2133 SMD 28600 -9.85236 -13.562 5.20525 0 0 -39.3433 PRESSURE: 28600 -11694.1 -78.1267 551.681 -78.1267 -11693.1 212.041 553.72 230.566 -13266.8 GPRESSURE: 28600 679.791 13.2785 453.286 41.1779 355.107 145.13 393.052 51.6406 -1251.01 PRESSAVG: 28600 581.924 55.6532 99.7218 55.6532 552.669 142.166 102.795 162.614 -1130.43 GPRESSAVG: 28600 576.003 63.1565 84.1228 44.8496 556.525 131.941 109.9 159.358 -1130.04 ENERGY: 28600 6349.0228 12273.5068 5076.1129 246.8035 -113205.1481 1147.6091 1.3452 0.0000 35211.9693 -52898.7786 308.5054 -88110.7480 -52711.1751 308.7361 -12217.9868 -72.0373 455571.9222 1.3873 0.8300 SMD 28700 -10.4172 -13.5745 5.06762 0 0 8.12338 PRESSURE: 28700 -12044.7 103.703 125.94 103.703 -11866.1 192.576 128.253 211.561 -13126.8 GPRESSURE: 28700 560.388 242.141 113.862 34.9715 556.989 -45.9419 97.7708 113.7 -904.55 PRESSAVG: 28700 553.656 109.206 68.8936 109.206 646.757 63.5329 71.1551 78.821 -1146.65 GPRESSAVG: 28700 550.268 120.254 85.2284 110.535 648.003 70.9651 71.9551 80.0082 -1151.78 ENERGY: 28700 6396.0355 12264.2748 5146.2009 251.6740 -113274.9333 1352.0840 0.8694 0.0000 35000.5516 -52863.2432 306.6531 -87863.7948 -52681.6980 309.5510 -12345.8473 70.9424 455646.2864 17.9224 15.4969 SMD 28800 -10.4806 -13.8215 5.07874 0 0 3.91064 PRESSURE: 28800 -11984 162.523 -38.6886 162.523 -11329.6 10.5028 -37.8512 17.0286 -13026.6 GPRESSURE: 28800 752.774 94.955 25.3881 46.0167 853.432 -332.159 40.7825 -9.9396 -809.514 PRESSAVG: 28800 474.116 100.587 123.516 100.587 624.125 56.3037 124.902 67.1644 -1149.57 GPRESSAVG: 28800 479.429 89.7046 122.914 100.589 623.025 55.7827 119.201 64.2062 -1151.17 ENERGY: 28800 6414.5109 12067.7128 5099.6749 261.1136 -113197.0032 1330.7039 0.8933 0.0000 35164.9221 -52857.4719 308.0932 -88022.3940 -52668.8606 308.5459 -12113.3936 265.5640 454480.3511 -17.1108 -16.2406 SMD 28900 -10.5416 -13.9995 5.39855 0 0 -107.537 PRESSURE: 28900 -11259.5 191.687 83.506 191.687 -11149.8 70.5112 83.2377 83.2147 -12632.1 GPRESSURE: 28900 888.527 146.555 96.6732 200.283 857.201 -87.7355 -12.9385 67.4028 -776.723 PRESSAVG: 28900 500.018 69.8948 111.417 69.8948 754.457 60.8413 110.901 72.216 -1182.36 GPRESSAVG: 28900 491.105 69.3227 107.001 74.0321 751.605 55.6362 116.508 85.3883 -1176.16 ENERGY: 28900 6299.0258 12107.4912 5120.3092 246.2658 -113233.1372 1173.1620 1.5569 0.0000 35397.6016 -52887.7247 310.1318 -88285.3263 -52702.2512 309.3360 -11680.4573 323.0016 454244.5242 24.0384 22.1819 SMD 29000 -10.767 -13.1015 5.28681 0 0 -69.0651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 29000 -11833.3 307.41 321.11 307.41 -11029.7 132.184 322.047 151.682 -13111.4 GPRESSURE: 29000 654.258 204.266 235.771 267.049 789.709 130.448 185.235 198.634 -1090.89 PRESSAVG: 29000 469.587 71.2216 92.9955 71.2216 672.543 -16.5709 93.6767 2.14372 -1129.98 GPRESSAVG: 29000 465.677 75.4141 96.8109 63.5086 684.082 -9.4557 88.4348 -1.77131 -1132.25 TIMING: 29000 CPU: 661.798, 0.0228453/step Wall: 661.798, 0.0228453/step, 37.8915 hours remaining, 175.324219 MB of memory 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 6334.1875 12330.4772 5046.8814 245.4858 -113463.0787 1275.7891 1.5385 0.0000 35272.7754 -52955.9438 309.0381 -88228.7192 -52768.8652 309.1533 -11991.4627 117.6908 455681.1936 4.0509 5.8357 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 -10.5393 -12.4966 5.43569 0 0 -121.133 PRESSURE: 29100 -12105 37.5033 -276.719 37.5033 -10708 67.0182 -278.303 89.4268 -13017.7 GPRESSURE: 29100 325.459 38.6536 -154.96 -2.72832 1330.46 47.7316 20.8028 400.126 -936.498 PRESSAVG: 29100 462.118 28.7902 64.4729 28.7902 719.698 5.52663 64.221 29.1983 -1149.78 GPRESSAVG: 29100 471.596 33.2392 58.2323 23.6041 712.987 8.9802 71.1148 33.5918 -1147.93 ENERGY: 29100 6339.5031 12103.6740 5087.0019 250.1962 -113180.1870 1341.0822 1.9186 0.0000 35163.3731 -52893.4379 308.0796 -88056.8110 -52712.6886 309.4179 -11943.5962 239.8069 456020.9634 10.6796 12.2165 SMD 29200 -9.94794 -12.3809 5.10611 0 0 -6.98675 PRESSURE: 29200 -11678.2 374.148 -31.6045 374.148 -11125.1 121.651 -36.4507 136.991 -13272.8 GPRESSURE: 29200 629.502 103.432 -97.9879 107.421 820.165 104.381 -149.224 28.8866 -946.536 PRESSAVG: 29200 473.648 160.731 -35.3468 160.731 709.067 -0.879443 -38.5999 22.0697 -1259.99 GPRESSAVG: 29200 472.995 150.461 -27.3255 168.51 711.453 -1.44442 -37.4086 6.09998 -1260.08 ENERGY: 29200 6301.6578 12231.3905 5014.3870 261.1337 -113255.1369 1369.3250 1.3904 0.0000 35108.3988 -52967.4536 307.5980 -88075.8524 -52781.2209 308.1282 -12025.3919 167.7104 456108.3837 -25.7597 -25.2111 SMD 29300 -9.28358 -12.947 5.39783 0 0 -108.677 PRESSURE: 29300 -12286.5 178.455 -5.91886 178.455 -12324.2 12.4935 -4.676 22.3559 -13358.8 GPRESSURE: 29300 -79.7178 178.307 -194.435 -14.4419 -39.2744 -135.191 -141.53 84.2204 -1358.78 PRESSAVG: 29300 354.946 36.7178 129.081 36.7178 746.273 55.5249 128.016 67.6588 -1137.44 GPRESSAVG: 29300 352.592 41.5087 123.129 37.7996 743.064 32.4079 124.664 80.628 -1132.65 ENERGY: 29300 6290.1998 12153.0331 5061.8258 252.8461 -113238.0550 1076.2764 1.5229 0.0000 35355.1610 -53047.1899 309.7599 -88402.3509 -52853.9571 308.5017 -12656.5099 -492.5916 456485.2451 -12.0730 -12.3322 SMD 29400 -8.86885 -13.5046 5.47841 0 0 -137.016 PRESSURE: 29400 -11876 347.094 -121.129 347.094 -11504.8 -18.6886 -119.315 0.35966 -13557 GPRESSURE: 29400 150.735 226.287 -198.194 183.07 572.708 68.5813 -115.167 119.602 -1690.83 PRESSAVG: 29400 541.674 63.0098 69.7348 63.0098 652.752 -27.5333 71.497 -14.735 -1125.94 GPRESSAVG: 29400 533.075 72.5188 69.0886 68.1773 658.937 -11.0312 73.7129 -23.1475 -1135.72 ENERGY: 29400 6361.7945 12137.5460 5109.0183 248.8643 -113153.7950 1063.9280 1.0041 0.0000 35179.8544 -53051.7855 308.2240 -88231.6399 -52869.4456 308.6371 -12312.5813 -322.4640 457122.2431 22.8296 18.7630 SMD 29500 -8.82624 -13.613 5.56197 0 0 -166.391 PRESSURE: 29500 -11523.3 176.83 62.1222 176.83 -11516.8 109.752 66.5602 136.108 -12995.6 GPRESSURE: 29500 519.653 194.846 223.296 -25.6512 627.874 28.5439 104.288 -65.7232 -993.439 PRESSAVG: 29500 425.937 75.1968 -17.2333 75.1968 784.855 100.251 -15.6133 123.04 -1214.08 GPRESSAVG: 29500 431.375 76.1619 -15.8743 70.7112 776.422 94.1135 -14.786 137.74 -1207.15 ENERGY: 29500 6427.5163 12205.7038 5069.3171 259.1753 -113277.8211 1084.9654 1.9318 0.0000 35145.8382 -53083.3733 307.9260 -88229.2115 -52897.3847 308.7094 -12011.9010 51.3627 455618.3999 -1.0976 0.2139 SMD 29600 -9.29258 -13.3117 5.18007 0 0 -34.0701 PRESSURE: 29600 -11477.4 524.079 -264.293 524.079 -11174.7 504.871 -270.104 526.197 -12723.6 GPRESSURE: 29600 316.393 329.794 -170.156 296.373 726.67 345.033 -160.352 289.905 -634.671 PRESSAVG: 29600 430.725 52.6267 97.1317 52.6267 797.247 97.7486 97.6064 122.687 -1218.32 GPRESSAVG: 29600 437.487 42.162 102.058 61.4713 799.965 98.9267 94.8343 105.536 -1214.99 ENERGY: 29600 6355.5245 12206.6853 5090.9464 263.1580 -113047.0472 997.2378 1.6414 0.0000 35062.0287 -53069.8252 307.1917 -88131.8539 -52884.2884 308.1784 -11791.9066 136.1307 456804.5718 3.2170 7.4883 SMD 29700 -9.58102 -12.9221 5.47324 0 0 -136.264 PRESSURE: 29700 -11842.2 189.364 47.8601 189.364 -11347.7 226.14 41.5058 247.291 -13320.1 GPRESSURE: 29700 328.566 308.892 -228.25 110.836 900.941 3.09503 52.0382 101.529 -1374.49 PRESSAVG: 29700 455.88 50.8497 68.5212 50.8497 746.761 40.1659 62.5413 60.6847 -1240.8 GPRESSAVG: 29700 447.444 58.9023 54.044 42.2243 759.854 32.5595 63.8521 70.7211 -1237.51 ENERGY: 29700 6407.4304 12241.6074 5027.3253 250.7794 -113346.0791 1159.2769 1.1466 0.0000 35183.0566 -53075.4565 308.2521 -88258.5131 -52887.1040 308.5020 -12170.0082 -48.3269 455753.6098 -12.7210 -10.0696 SMD 29800 -9.45038 -12.6749 5.39321 0 0 -108.809 PRESSURE: 29800 -12302 -210.267 80.4657 -210.267 -11966.3 209.042 79.1821 217.4 -12783.7 GPRESSURE: 29800 24.4696 -0.948497 78.9608 144.12 367.638 247 -95.831 237.06 -747.319 PRESSAVG: 29800 376.567 103.931 -1.12504 103.931 741.486 69.197 -4.40887 85.4209 -1050.75 GPRESSAVG: 29800 382.197 103.715 7.7601 106.863 739.831 74.7026 0.275977 81.264 -1055.3 ENERGY: 29800 6459.7203 12181.1047 5044.4293 234.0238 -113029.4643 973.0934 0.5399 0.0000 35066.3702 -53070.1827 307.2297 -88136.5529 -52889.8661 308.3489 -12350.6733 -118.4036 456388.3691 22.4333 22.2435 SMD 29900 -9.59828 -12.933 5.36864 0 0 -100.621 PRESSURE: 29900 -12654.1 32.5105 -21.2947 32.5105 -11891.6 158.861 -20.6153 159.707 -13533.7 GPRESSURE: 29900 75.675 8.59019 75.0353 93.8803 584.2 216.98 -81.7104 296.055 -1240.11 PRESSAVG: 29900 341.628 76.0564 59.1656 76.0564 758.987 122.152 57.6924 130.04 -1072.97 GPRESSAVG: 29900 343.684 61.7035 59.4899 71.1874 755.821 130.726 47.4082 131.323 -1078.03 ENERGY: 29900 6302.9609 12167.6726 5080.9510 240.2657 -113353.9448 1153.6489 0.0788 0.0000 35313.0102 -53095.3566 309.3906 -88408.3668 -52911.0818 308.3135 -12693.1292 -193.4132 456260.2519 9.2162 7.1581 SMDTITLE: TS CURRENT_POSITION FORCE SMD 30000 -9.69946 -12.924 5.45197 0 0 -129.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 30000 -11903.8 218.43 -80.8022 218.43 -11374.3 197.854 -78.4256 202.264 -13539.8 GPRESSURE: 30000 320.989 -13.2688 184.09 26.6623 821.876 104.524 274.385 115.941 -1501.24 PRESSAVG: 30000 367.445 36.4266 56.0941 36.4266 683.886 60.8385 55.2186 61.2511 -1072.78 GPRESSAVG: 30000 364.067 32.0189 56.5084 44.227 673.119 54.0119 60.921 59.9859 -1067.61 TIMING: 30000 CPU: 684.648, 0.0228494/step Wall: 684.648, 0.0228494/step, 37.8919 hours remaining, 175.324219 MB of memory 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 6324.4963 12222.1341 5128.2392 244.5007 -113127.4142 1054.7685 0.1436 0.0000 35034.8855 -53118.2462 306.9539 -88153.1318 -52926.2945 309.1665 -12272.6367 -119.4586 457264.7388 -7.1491 -10.1410 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 -10.114 -13.3026 5.1211 0 0 -15.3185 PRESSURE: 30100 -11655.2 53.0197 229.098 53.0197 -11647.9 459.408 233.275 464.718 -12866.2 GPRESSURE: 30100 417.928 -174.17 345.595 119.146 551.49 190.046 261.55 431.11 -1016.15 PRESSAVG: 30100 410.538 97.6451 72.5649 97.6451 643.272 15.9237 76.0661 18.8856 -1046.31 GPRESSAVG: 30100 405.005 108.46 79.1406 94.7355 643.621 15.5125 68.6862 16.6121 -1048.53 ENERGY: 30100 6294.7388 12289.9334 5064.0234 254.4976 -113359.0498 1119.6798 0.8047 0.0000 35211.0768 -53124.2952 308.4976 -88335.3720 -52929.8268 308.3847 -12056.4363 -15.5785 456594.3582 2.5012 0.0331 SMD 30200 -10.1045 -13.8067 4.96104 0 0 39.9353 PRESSURE: 30200 -11881.9 -154.194 -7.42562 -154.194 -11792.9 7.85774 -1.43483 20.7039 -13153.1 GPRESSURE: 30200 287.858 -91.0737 177.929 -180.791 593.307 -158.935 185.975 31.346 -1404.18 PRESSAVG: 30200 449.089 125.585 98.1568 125.585 594.405 80.792 102.179 91.7027 -1049.87 GPRESSAVG: 30200 453.861 130.426 84.8742 111.477 597.692 84.0931 107.076 96.4892 -1045.8 ENERGY: 30200 6407.7756 12150.6611 5070.4567 240.0458 -113252.5397 1088.3571 0.9760 0.0000 35134.3617 -53159.9057 307.8254 -88294.2673 -52975.0989 308.9020 -12275.9625 -174.3393 456713.5822 -2.1265 1.9177 SMD 30300 -9.91059 -14.1046 5.26022 0 0 -64.3461 PRESSURE: 30300 -11944.3 217.196 365.253 217.196 -11706.7 322.472 373.944 338.233 -13008.4 GPRESSURE: 30300 396.81 113.603 423.114 217.501 471.547 208.48 426.692 220.166 -921.383 PRESSAVG: 30300 503.064 -9.80194 185.696 -9.80194 605.161 135.28 194.03 150.482 -945.572 GPRESSAVG: 30300 510.641 -10.5566 189.511 -1.68003 607.34 140.297 193.683 139.708 -951.891 ENERGY: 30300 6393.5132 12183.2924 5153.8827 237.7567 -113418.1636 1152.4527 1.4825 0.0000 35164.8480 -53130.9354 308.0925 -88295.7834 -52944.3277 308.5064 -12219.7822 -17.6751 455835.3866 54.2177 55.3633 SMD 30400 -10.2513 -13.9618 5.09027 0 0 -5.65066 PRESSURE: 30400 -11816.5 -91.2336 364.696 -91.2336 -12152.6 182.224 377.634 193.716 -13407.7 GPRESSURE: 30400 694.41 -191.113 178.406 -57.375 414.264 255.065 295.772 124.357 -1354.25 PRESSAVG: 30400 506.46 18.1135 110.89 18.1135 615.868 157.994 121.128 172.564 -1024.29 GPRESSAVG: 30400 496.869 13.1144 114.186 27.2687 619.948 144.869 119.256 185.187 -1021.69 ENERGY: 30400 6343.3383 12272.5286 5102.1737 262.7138 -113605.4061 1271.1138 2.3954 0.0000 35210.3131 -53140.8294 308.4909 -88351.1425 -52960.7469 309.2035 -12458.9382 -81.8598 455922.4139 32.6792 31.7096 SMD 30500 -10.2147 -14.0101 5.25293 0 0 -62.5068 PRESSURE: 30500 -11747.1 397.095 283.529 397.095 -12042.4 2.40754 289.794 10.5456 -13334.9 GPRESSURE: 30500 804.824 280.474 -48.3535 84.7579 486.556 -137.999 -60.1893 -43.6113 -1110.62 PRESSAVG: 30500 445.981 -15.9662 83.1066 -15.9662 570.039 98.099 93.6794 105.217 -1137.36 GPRESSAVG: 30500 448.354 -4.81367 81.989 -29.0128 565.66 107.992 92.3468 97.6645 -1137.51 ENERGY: 30500 6340.7536 12336.7936 5076.9397 256.7136 -113370.0211 1169.6246 2.0992 0.0000 35050.7765 -53136.3204 307.0931 -88187.0969 -52952.4085 308.2655 -12374.7971 60.2550 455220.9853 -40.4475 -41.1642 SMD 30600 -9.94267 -13.2943 5.37322 0 0 -104.643 PRESSURE: 30600 -12162.1 495.012 -35.1747 495.012 -11055.5 65.397 -34.9367 77.4942 -12942.8 GPRESSURE: 30600 550.907 326.179 -46.0318 77.7788 896.341 115.514 -145.281 191.709 -875.954 PRESSAVG: 30600 411.972 80.861 135.007 80.861 660.68 143.244 135.581 154.921 -1056.32 GPRESSAVG: 30600 409.319 72.5413 129.555 79.1073 653.621 140.017 145.631 157.75 -1062.16 ENERGY: 30600 6278.2129 12319.7533 5077.0863 257.2329 -113362.3752 1226.7284 0.9545 0.0000 35052.8030 -53149.6040 307.1109 -88202.4070 -52960.1976 308.2992 -12053.4748 190.4316 454834.6232 5.4451 0.2584 SMD 30700 -9.7295 -12.7679 5.39458 0 0 -112.41 PRESSURE: 30700 -12236.2 331.279 91.7102 331.279 -11888.5 318.904 86.9093 334.055 -12816.3 GPRESSURE: 30700 209.027 213.404 214.037 218.607 351.254 164.986 12.8426 169.393 -663.985 PRESSAVG: 30700 430.4 110.924 166.613 110.924 514.389 169.933 161.911 185.778 -943.913 GPRESSAVG: 30700 428.82 105.305 177.522 119.387 518.414 162.56 158.749 187.264 -937.984 ENERGY: 30700 6395.5900 12277.0522 5077.2025 254.0260 -113702.6833 1238.2340 1.3390 0.0000 35262.4650 -53196.7747 308.9478 -88459.2397 -53013.8383 308.6344 -12313.6492 -34.5679 454565.4502 0.2922 3.0834 SMD 30800 -9.60172 -12.9772 5.61326 0 0 -188.725 PRESSURE: 30800 -11566.4 295.847 188.235 295.847 -11714 396.615 186.904 413.728 -13180.8 GPRESSURE: 30800 558.195 121.863 207.194 175.862 508.884 135.175 141.93 243.215 -1120.93 PRESSAVG: 30800 446.359 171.198 60.7029 171.198 492.594 85.9186 58.7322 99.6181 -973.762 GPRESSAVG: 30800 446.056 174.251 62.1869 175.038 494.569 96.9984 61.7409 92.6707 -975.17 ENERGY: 30800 6326.7651 12267.3187 5107.5864 279.7907 -113684.2435 1284.3899 1.0737 0.0000 35104.5336 -53312.7853 307.5641 -88417.3189 -53127.9652 309.9265 -12153.7226 -17.9507 454602.7418 -11.6029 -11.5149 SMD 30900 -9.64984 -13.6653 5.4804 0 0 -142.918 PRESSURE: 30900 -10785.2 123.991 20.0443 123.991 -11197.5 443.517 27.1076 470.334 -13039 GPRESSURE: 30900 1066.69 156.46 294.467 79.3867 702.292 278.966 203.224 142.043 -957.171 PRESSAVG: 30900 503.755 56.9512 80.4945 56.9512 568.846 200.41 84.4813 225.232 -1120.61 GPRESSAVG: 30900 493.68 51.958 79.7936 47.0753 566.115 197.332 75.88 222.64 -1119.78 ENERGY: 30900 6316.8440 12255.7189 5081.1666 257.0768 -113499.3196 1208.1256 2.5146 0.0000 35141.8400 -53236.0331 307.8909 -88377.8730 -53051.9828 308.9167 -11673.8993 270.6049 454731.2911 -16.0044 -19.9958 SMD 31000 -9.96576 -13.8166 5.52611 0 0 -159.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 31000 -11334.7 89.5033 135.412 89.5033 -11103.8 279.091 134.793 308.14 -13312.1 GPRESSURE: 31000 726.078 177.484 360.263 306.394 792.602 260.604 93.6498 65.1973 -1151.57 PRESSAVG: 31000 629.676 54.855 201.053 54.855 543.834 79.1714 203.02 107.583 -1221.91 GPRESSAVG: 31000 639.532 56.738 200.797 67.1512 547.612 82.7538 207.088 111.352 -1215.54 TIMING: 31000 CPU: 707.409, 0.0227614/step Wall: 707.409, 0.0227614/step, 37.7397 hours remaining, 175.324219 MB of memory 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 6303.4343 12128.8943 5050.0940 266.4467 -113759.4182 1365.5040 1.7743 0.0000 35295.7848 -53347.4858 309.2397 -88643.2706 -53165.0846 308.2616 -11916.8574 122.3683 454391.4841 -16.1328 -9.4663 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 -10.2303 -14.0203 5.60777 0 0 -187.861 PRESSURE: 31100 -11819.1 34.7885 59.6668 34.7885 -11235.7 78.742 57.6472 92.3421 -13094.3 GPRESSURE: 31100 613.065 41.5422 -8.40138 162.854 965.46 48.1401 77.4326 -49.5978 -943.749 PRESSAVG: 31100 516.831 -26.1917 73.5779 -26.1917 580.721 54.0981 74.0812 78.1091 -1048.74 GPRESSAVG: 31100 532.512 -20.9693 67.8108 -35.6758 573.444 58.8143 64.5224 82.3279 -1048.5 ENERGY: 31100 6290.8001 12111.9302 5138.9864 246.2694 -113560.2563 1242.3240 0.9531 0.0000 35229.5936 -53299.3994 308.6598 -88528.9930 -53114.4403 308.7882 -12049.6988 211.5920 454580.3108 16.2713 19.1506 SMD 31200 -10.3907 -14.0017 5.10797 0 0 -14.5791 PRESSURE: 31200 -12053.3 -236.724 382.512 -236.724 -11881 -260.483 382.54 -244.785 -13132.4 GPRESSURE: 31200 736.075 -271.75 304.198 -188.468 540.932 -243.624 149.148 -10.6296 -1134.28 PRESSAVG: 31200 504.635 -69.6457 80.3452 -69.6457 673.148 54.0627 79.3463 69.411 -1192.47 GPRESSAVG: 31200 494.771 -76.3679 81.4501 -68.5488 684.676 41.9089 87.1765 75.6746 -1200.35 ENERGY: 31200 6362.5877 12224.5009 5130.4539 251.7165 -113717.5534 1354.7235 0.6823 0.0000 35061.2280 -53331.6606 307.1847 -88392.8886 -53147.2075 308.0598 -12355.5507 47.5743 454373.6051 -4.8960 -6.9686 SMD 31300 -10.2651 -14.4281 5.02987 0 0 12.2023 PRESSURE: 31300 -11844.9 -171.014 13.9367 -171.014 -12574.8 -86.1719 13.4984 -61.3463 -13370.2 GPRESSURE: 31300 615.24 173.52 -134.504 -43.6228 124.013 -55.57 -174.265 91.4131 -1206.5 PRESSAVG: 31300 554.479 -40.875 30.5349 -40.875 638.456 1.3221 29.3478 22.058 -1115.06 GPRESSAVG: 31300 551.279 -48.1291 27.7078 -39.5322 636.133 -1.04778 33.6692 13.8772 -1111.88 ENERGY: 31300 6321.0186 12231.3421 5106.8526 256.8235 -113394.4576 1027.4474 1.3413 0.0000 35124.1193 -53325.5129 307.7357 -88449.6322 -53141.3623 308.0443 -12596.6356 -155.7497 455281.7455 25.9590 25.1778 SMD 31400 -9.90413 -14.0523 4.97485 0 0 30.9688 PRESSURE: 31400 -11737.2 -11.757 305.908 -11.757 -11884.2 -197.476 297.618 -177.741 -13029.1 GPRESSURE: 31400 620.71 70.6937 377.215 7.70867 376.369 -158.482 305.89 -146.782 -866.872 PRESSAVG: 31400 519.542 -71.9323 69.0387 -71.9323 556.729 -36.468 61.9624 -12.0385 -1126.49 GPRESSAVG: 31400 515.359 -62.3266 72.8486 -64.1474 554.771 -39.9368 64.7646 -4.36597 -1124.67 ENERGY: 31400 6418.5400 12235.9109 5033.1874 238.3926 -113358.0394 1061.8198 1.2734 0.0000 35089.5315 -53279.3838 307.4327 -88368.9153 -53090.8380 307.8829 -12216.8383 43.4023 455325.1803 -16.7396 -18.1786 SMD 31500 -9.90489 -13.6648 5.31922 0 0 -89.0109 PRESSURE: 31500 -11981.6 -296.864 96.7478 -296.864 -12398.9 -384.144 88.276 -363.163 -13980.7 GPRESSURE: 31500 492.128 -273.616 177.861 -377.299 -122.085 -63.0438 73.253 -27.2586 -1610.14 PRESSAVG: 31500 568.21 -113.133 127.447 -113.133 514.344 17.6667 118.801 37.6155 -988.71 GPRESSAVG: 31500 565.369 -114.15 132.662 -124.121 513.112 33.8237 104.274 33.6448 -984.261 ENERGY: 31500 6424.4336 12303.5853 5049.6649 247.2634 -113498.9615 1133.9360 1.1137 0.0000 35022.3323 -53316.6323 306.8439 -88338.9646 -53135.3385 308.0398 -12787.0818 -413.3649 455015.2838 31.2815 31.4068 SMD 31600 -9.97725 -13.2224 5.72738 0 0 -231.148 PRESSURE: 31600 -11682.3 -255.079 149.59 -255.079 -11594.2 -49.1488 147.699 -29.5909 -12990.4 GPRESSURE: 31600 629.782 7.84882 192.813 -31.5551 663.123 107.784 11.4312 178.547 -974.395 PRESSAVG: 31600 609.366 74.5394 181.809 74.5394 526.807 22.3234 173.467 44.5277 -1115.46 GPRESSAVG: 31600 619.177 61.1538 171.566 73.1832 527.789 24.624 177.054 46.0414 -1122.05 ENERGY: 31600 6337.6211 12170.1365 5103.8606 250.5410 -113245.7498 1008.1305 0.8224 0.0000 35094.6404 -53279.9974 307.4774 -88374.6378 -53092.7810 308.7403 -12088.9919 106.1701 455207.2635 6.9059 8.3034 SMD 31700 -9.78977 -12.9032 5.67779 0 0 -214.27 PRESSURE: 31700 -11357.9 -135.236 11.8651 -135.236 -10858 -143.319 18.0084 -120.767 -13047.5 GPRESSURE: 31700 768.595 -109.326 -146.817 6.9164 1102.13 -55.3669 98.6512 -128.492 -930.221 PRESSAVG: 31700 576.422 21.1675 176.763 21.1675 592.14 4.28858 178.142 24.9042 -1146.73 GPRESSAVG: 31700 569.163 36.3902 188.155 19.0659 586.713 -3.19081 173.108 17.0728 -1146.61 ENERGY: 31700 6388.3679 12202.1156 5079.0168 246.1660 -113852.4221 1507.9845 0.9587 0.0000 35164.5049 -53263.3078 308.0895 -88427.8126 -53080.0028 307.9590 -11754.4664 313.4999 455089.0345 7.2778 3.0898 SMD 31800 -9.87706 -12.8924 5.28826 0 0 -79.2964 PRESSURE: 31800 -11496.8 234.74 -352.817 234.74 -11651.3 93.8061 -345.947 111.43 -12764.1 GPRESSURE: 31800 564.607 -3.13154 -374.859 -50.0779 743.521 129.316 -175.958 67.6464 -789.592 PRESSAVG: 31800 545.587 -49.2188 103.924 -49.2188 559.312 170.006 109.87 190.921 -1127 GPRESSAVG: 31800 546.484 -45.8842 91.1743 -47.429 561.943 165.43 127.865 187.423 -1122.45 ENERGY: 31800 6356.5768 12168.3638 5117.9700 268.1307 -113459.3561 1137.5579 1.2034 0.0000 35172.8969 -53236.6565 308.1630 -88409.5535 -53052.6295 308.1026 -11970.7612 172.8452 455580.0585 -7.3658 -4.6745 SMD 31900 -9.90046 -13.4765 5.16756 0 0 -37.7139 PRESSURE: 31900 -11717.3 -41.5682 -364.843 -41.5682 -12036.7 -11.9207 -356.962 1.91093 -12564 GPRESSURE: 31900 412.599 -23.4403 -269.437 -20.5707 361.353 -16.8718 -272.249 39.3353 -891.354 PRESSAVG: 31900 431.194 25.018 87.2674 25.018 598.76 43.7065 94.7392 58.1989 -1030.15 GPRESSAVG: 31900 431.989 15.2987 91.3047 25.9207 604.178 42.353 92.3164 70.6201 -1033.7 ENERGY: 31900 6400.9438 12159.2657 5000.4009 236.5477 -113192.7214 1245.5454 1.5846 0.0000 34841.4036 -53307.0296 305.2587 -88148.4332 -53126.6851 307.1850 -12105.9979 -39.1339 455985.3285 -0.0659 0.8235 SMD 32000 -9.64978 -13.9508 4.93652 0 0 42.2017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 32000 -11558.3 0.795242 227.257 0.795242 -11239.9 -62.4359 232.46 -50.2269 -13018.6 GPRESSURE: 32000 765.183 -72.2898 67.7934 -14.7051 1059.33 -101.736 32.5089 -69.0479 -1074.76 PRESSAVG: 32000 479.124 54.7407 133.186 54.7407 572.371 87.7515 139.749 99.0369 -1135.34 GPRESSAVG: 32000 479.234 65.3111 124.638 55.5722 569.876 89.7492 132.945 97.8928 -1141.75 TIMING: 32000 CPU: 730.267, 0.0228581/step Wall: 730.267, 0.0228581/step, 37.8937 hours remaining, 175.324219 MB of memory 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 6287.8763 12140.3341 5070.1257 258.6680 -113495.1833 1263.1093 0.9864 0.0000 35227.0846 -53246.9989 308.6378 -88474.0836 -53055.9202 307.6787 -11938.9399 249.9177 455311.8967 -27.9481 -30.8814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 SMD 32100 -9.64365 -13.7801 4.87168 0 0 64.3801 PRESSURE: 32100 -11818.3 373.697 157.291 373.697 -11922.9 -384.529 154.78 -381.069 -13160.9 GPRESSURE: 32100 702.976 155.579 126.414 129.541 411.275 -279.669 21.5692 -193.169 -991.153 PRESSAVG: 32100 533.089 4.04315 157.769 4.04315 497.6 23.301 158.915 30.6483 -1053.8 GPRESSAVG: 32100 541.396 -7.74502 158.005 11.3204 495.603 25.3566 163.587 25.6352 -1041.05 ENERGY: 32100 6459.8836 12153.3303 5052.6159 248.4572 -113275.5969 1108.3877 0.4908 0.0000 34967.3296 -53285.1019 306.3620 -88252.4315 -53100.9456 307.5416 -12300.7004 41.0327 455591.5956 -7.7021 -1.3489 SMD 32200 -9.78289 -13.4826 5.06158 0 0 -1.93715 PRESSURE: 32200 -11801.8 -21.7324 94.5143 -21.7324 -11650.2 -118.546 91.828 -108.757 -13954 GPRESSURE: 32200 447.142 -44.5347 194.863 -118.436 766.823 -16.6884 -86.7415 44.4828 -1512.9 PRESSAVG: 32200 499.991 165.212 87.0481 165.212 586.364 -23.459 82.1611 -16.6292 -1124.89 GPRESSAVG: 32200 490.587 167.748 99.9406 156.273 585.75 -31.7734 89.7954 -9.15055 -1124.13 ENERGY: 32200 6381.9709 12328.7242 5118.4815 241.1353 -113332.7495 1100.7116 0.5048 0.0000 34950.4809 -53210.7403 306.2144 -88161.2212 -53028.0114 307.6547 -12468.6611 -99.6438 455079.2359 -12.8462 -15.9303 LDB: ============= START OF LOAD BALANCING ============== 743.503 LDB: ============== END OF LOAD BALANCING =============== 743.503 SMD 32300 -9.7323 -13.3927 5.49384 0 0 -152.452 PRESSURE: 32300 -12066.3 182.249 632.132 182.249 -11233.7 87.4316 628 107.315 -13256.5 GPRESSURE: 32300 356.231 161.301 652.25 247.035 733.986 124.552 364.639 51.924 -958.158 PRESSAVG: 32300 453.641 105.564 200.48 105.564 688.308 96.2228 195.898 114.491 -1105.25 GPRESSAVG: 32300 450.177 106.224 194.925 105.514 682.77 99.2819 180.936 113.942 -1111.69 ENERGY: 32300 6338.4587 12346.7558 5092.6742 254.0615 -113133.7378 1000.3632 1.5395 0.0000 34889.0167 -53210.8682 305.6759 -88099.8849 -53026.2685 307.8901 -12185.5013 44.0195 455843.3367 12.2345 7.0853 LDB: ============= START OF LOAD BALANCING ============== 745.784 LDB: TIME 745.785 LOAD: AVG 1.55114 MAX 1.63093 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27231 LDB: TIME 745.785 LOAD: AVG 1.55114 MAX 1.62845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27231 LDB: ============== END OF LOAD BALANCING =============== 745.787 SMD 32400 -9.95372 -13.1809 5.42034 0 0 -127.266 PRESSURE: 32400 -12191.9 328.787 123.2 328.787 -11632.3 -40.378 114.523 -27.2927 -13381.4 GPRESSURE: 32400 138.306 312.075 -48.8058 248.519 528.346 -99.0308 35.7613 11.1698 -906.315 PRESSAVG: 32400 450.692 111.752 234.076 111.752 636.912 65.3505 228.826 82.5161 -1092.11 GPRESSAVG: 32400 455.504 109.073 236.601 119.953 637.677 66.1389 228.307 74.6864 -1092.92 ENERGY: 32400 6323.3617 12193.6344 5153.6340 257.9941 -113618.5766 1180.9154 1.0814 0.0000 35263.2672 -53244.6885 308.9548 -88507.9557 -53057.4417 308.0510 -12401.8769 -79.8880 455024.9753 -1.5026 0.0867 SMD 32500 -10.1321 -13.0042 5.03914 0 0 4.81631 PRESSURE: 32500 -11771.1 301.045 -246.341 301.045 -11048.6 99.9185 -248.897 113.485 -13016.1 GPRESSURE: 32500 558.178 158.729 -207.188 262.124 876.112 86.7888 -217.952 149.061 -1043.26 PRESSAVG: 32500 442.188 96.2075 212.633 96.2075 563.32 50.384 208.845 64.5466 -1085.04 GPRESSAVG: 32500 441.847 94.7304 212.862 90.8462 562.808 59.5841 211.289 58.7795 -1083.92 ENERGY: 32500 6248.4563 12252.3202 5083.3827 277.7237 -113131.1592 1045.7917 0.4706 0.0000 34933.3745 -53289.6396 306.0645 -88223.0141 -53104.7145 307.3977 -11945.2635 130.3430 455298.4106 -26.5112 -26.4235 SMD 32600 -10.2227 -13.7154 5.47515 0 0 -147.001 PRESSURE: 32600 -12374.1 129.761 79.4882 129.761 -11536.6 26.8097 71.3561 51.3796 -13480.6 GPRESSURE: 32600 98.6248 67.0576 145.999 54.0108 243.33 -15.4091 173.655 24.9143 -1507.86 PRESSAVG: 32600 425.347 127.703 123.713 127.703 749.779 115.295 119.539 134.063 -1106.36 GPRESSAVG: 32600 425.045 136.344 131.352 126.492 755.368 114.775 121.737 134.403 -1110.92 ENERGY: 32600 6282.5449 12127.3150 5113.3203 246.4987 -113342.7656 1011.4081 1.3829 0.0000 35112.9178 -53447.3778 307.6375 -88560.2956 -53264.4517 307.7891 -12463.7788 -388.6349 455799.1015 22.9206 23.1640 SMD 32700 -9.95338 -13.5559 5.10739 0 0 -19.5911 PRESSURE: 32700 -11845.2 180.459 -55.6565 180.459 -11240 277.68 -54.5536 296.808 -13724.2 GPRESSURE: 32700 669.782 43.0582 32.2451 119.136 820.573 209.688 6.4509 332.058 -1342.76 PRESSAVG: 32700 529.577 44.0042 150.036 44.0042 743.796 191.439 147.775 212.951 -1242.86 GPRESSAVG: 32700 523.727 36.6635 142.464 43.7398 746.953 189.145 149.438 219.513 -1230.81 ENERGY: 32700 6267.3183 12133.5888 5083.6959 232.8345 -113520.2526 1215.6472 1.0681 0.0000 35089.1364 -53496.9634 307.4292 -88586.0998 -53302.7948 307.3595 -12269.7942 49.1985 455280.4810 10.1708 13.2889 SMD 32800 -9.88479 -13.069 5.43187 0 0 -132.66 PRESSURE: 32800 -12190.1 298.836 -224.03 298.836 -11534.9 401.922 -213.874 415.711 -13522.2 GPRESSURE: 32800 314.443 202.453 -211.167 184.859 707.525 375.293 -117.199 210.091 -1363.84 PRESSAVG: 32800 576.359 33.9382 124.227 33.9382 705.791 47.3441 128.682 67.2417 -1233.67 GPRESSAVG: 32800 576.772 34.775 117.273 33.4437 702.114 37.7307 124.787 76.7602 -1238.2 ENERGY: 32800 6312.3512 12187.9797 5103.9048 253.4213 -113711.7004 1242.7038 1.2407 0.0000 35166.8857 -53443.2130 308.1104 -88610.0987 -53256.6705 308.0765 -12415.7150 -113.9566 454957.4229 16.1593 13.5621 SMD 32900 -10.0007 -13.3012 5.59255 0 0 -188.827 PRESSURE: 32900 -12128.1 -63.8239 218.786 -63.8239 -11725.6 -170.511 229.862 -157.525 -13420.4 GPRESSURE: 32900 396.926 -40.9571 217.678 -167.801 539.173 -44.9833 249.707 -113.062 -1066.88 PRESSAVG: 32900 405.103 89.6404 65.8688 89.6404 779.424 14.3368 75.1535 27.273 -1223.58 GPRESSAVG: 32900 405.818 98.4155 73.1604 104.2 779.945 19.4902 78.7447 23.8066 -1232.67 ENERGY: 32900 6293.5059 12112.0218 5044.3963 245.0059 -113679.9989 1309.7138 0.8811 0.0000 35203.7283 -53470.7458 308.4332 -88674.4741 -53280.7987 307.9569 -12424.6685 -43.5948 455874.3491 -13.0179 -15.6364 SMD 33000 -9.43487 -13.4363 5.62243 0 0 -199.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 33000 -11910 272.562 265.755 272.562 -11457.7 -19.1146 273.973 6.92189 -13295 GPRESSURE: 33000 595.402 233.801 227.982 159.932 623.333 74.1842 70.5619 112.414 -970.003 PRESSAVG: 33000 474.5 20.3691 155.086 20.3691 667.126 25.037 165.326 44.2179 -1177.41 GPRESSAVG: 33000 482.314 10.924 150.549 11.5077 663.933 28.372 161.08 41.5472 -1178.71 TIMING: 33000 CPU: 753.041, 0.0227738/step Wall: 753.041, 0.0227738/step, 37.7476 hours remaining, 175.324219 MB of memory 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 6336.9132 12300.2619 5084.7555 265.4187 -113711.8103 1258.4363 1.6113 0.0000 34993.2616 -53471.1518 306.5892 -88464.4134 -53290.5136 307.6699 -12220.8811 82.9107 455719.3110 -11.9288 -10.8207 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 -9.7861 -13.1521 5.13482 0 0 -30.5076 PRESSURE: 33100 -11371.7 -28.4686 385.047 -28.4686 -11761.9 141.494 384.163 177.149 -13574.5 GPRESSURE: 33100 875.779 -135.865 238.635 -140.912 326.172 225.828 187.569 262.854 -1182.08 PRESSAVG: 33100 452.754 8.56291 170.227 8.56291 718.469 134.104 175.982 166.549 -1272.69 GPRESSAVG: 33100 445.167 6.21551 173.369 10.8986 718.715 137.306 167.857 170.379 -1259.26 ENERGY: 33100 6414.6564 12159.3949 5104.5299 270.7806 -113845.2340 1358.1238 2.9176 0.0000 35123.0117 -53411.8189 307.7260 -88534.8307 -53232.5518 307.6781 -12236.0242 6.6252 454609.9497 -33.8207 -31.7917 SMD 33200 -9.13768 -13.1986 5.00464 -0 0 14.3688 PRESSURE: 33200 -11662.6 -155.944 66.8548 -155.944 -11209.7 -53.3068 64.154 -21.3737 -13000.7 GPRESSURE: 33200 646.497 -120.896 -158.667 -98.8619 832.201 -12.6155 9.47589 70.3543 -944.075 PRESSAVG: 33200 442.158 -99.6922 68.0616 -99.6922 694.479 157.42 67.26 191.36 -1195.62 GPRESSAVG: 33200 443.972 -99.0802 70.6233 -93.3275 690.525 155.269 81.6095 182.35 -1194.24 ENERGY: 33200 6256.4778 12102.0675 5166.6747 239.3747 -113456.2139 1219.4050 2.1767 0.0000 35061.0249 -53409.0125 307.1829 -88470.0374 -53219.9753 307.3166 -11957.6892 178.2076 455304.1619 -19.6596 -19.9147 SMD 33300 -9.68835 -12.8894 5.25975 0 0 -74.6044 PRESSURE: 33300 -11615.8 -174.828 520.32 -174.828 -11858.9 221.983 513.387 251.215 -13363.4 GPRESSURE: 33300 586.063 -91.1205 245.605 -43.7915 403.428 33.2115 367.635 193.113 -1236.94 PRESSAVG: 33300 518.831 23.9083 124.011 23.9083 701.191 121.944 118.67 150.115 -1146.93 GPRESSAVG: 33300 523.689 35.1839 126.468 14.9899 705.522 112.585 112.571 149.652 -1155.59 ENERGY: 33300 6455.5188 12124.7371 5049.9880 243.0859 -113590.4909 1287.0103 2.2215 0.0000 35028.4372 -53399.4920 306.8974 -88427.9292 -53215.7132 307.2914 -12279.3715 -82.4825 455922.0860 24.3654 24.5400 SMD 33400 -10.2861 -12.6809 5.34048 0 0 -102.997 PRESSURE: 33400 -11017 -335.256 -132.663 -335.256 -11342.7 73.4869 -132.41 104.951 -12776.2 GPRESSURE: 33400 890.752 -63.2532 -160.061 -114.291 937.078 -98.5763 -71.6314 8.20842 -751.685 PRESSAVG: 33400 560.696 -80.1901 106.203 -80.1901 590.97 -16.5706 104.477 12.3393 -1101.4 GPRESSAVG: 33400 554.593 -80.8528 96.735 -77.015 598.735 -14.8666 97.7475 15.761 -1093.2 ENERGY: 33400 6259.5038 12150.0998 5161.9334 241.2020 -113772.7799 1455.2261 2.5028 0.0000 35086.7734 -53415.5387 307.4085 -88502.3121 -53234.1467 307.2792 -11711.9747 358.7152 455191.0868 16.7542 20.0438 SMD 33500 -10.8314 -13.0788 5.77201 0 0 -253.256 PRESSURE: 33500 -12697.3 -244.32 -140.437 -244.32 -12338.5 272.794 -148.794 301.295 -12983.8 GPRESSURE: 33500 -35.7681 -126.633 -84.2047 70.8432 237.683 123.179 -210.936 360.886 -784.632 PRESSAVG: 33500 518.129 80.2911 48.013 80.2911 730.26 66.1237 44.0179 95.1551 -1196.12 GPRESSAVG: 33500 520.549 68.8974 44.4784 72.1216 724.731 67.1102 43.1865 93.0167 -1197.81 ENERGY: 33500 6276.6715 12163.2021 5110.7991 251.7567 -113564.2765 1152.9980 2.5179 0.0000 35221.1707 -53385.1607 308.5860 -88606.3314 -53201.1329 307.6318 -12673.1981 -194.2392 454828.7242 17.4242 15.8232 SMD 33600 -10.5827 -13.2673 5.47172 0 0 -149.283 PRESSURE: 33600 -12101.5 -487.645 197.825 -487.645 -11974.4 366.335 189.143 404.99 -14023.6 GPRESSURE: 33600 486.183 -108.02 196.679 -146.238 462.26 170.227 86.4949 389.26 -1645.48 PRESSAVG: 33600 433.456 -80.403 93.1823 -80.403 701.647 102.441 82.6032 136.863 -1114.56 GPRESSAVG: 33600 437.389 -68.5967 93.3654 -67.1984 694.465 110.292 91.5548 132.747 -1116.7 ENERGY: 33600 6321.8528 12183.7048 5113.7276 260.3569 -113641.6752 1179.8210 3.9555 0.0000 35133.4991 -53444.7573 307.8179 -88578.2564 -53264.2900 308.4088 -12699.8217 -232.3448 455811.3574 6.8473 5.0527 SMD 33700 -10.403 -13.7765 5.30703 0 0 -92.4188 PRESSURE: 33700 -11350.7 -374.014 306.422 -374.014 -11610.6 -23.2568 296.131 1.93055 -13370.5 GPRESSURE: 33700 438.536 -199.935 224.17 -112.5 696.328 69.7635 286.039 183.127 -1271.41 PRESSAVG: 33700 487.286 -80.1825 122.789 -80.1825 676.927 59.1878 112.947 88.7519 -1101.68 GPRESSAVG: 33700 475.16 -81.005 123.02 -96.4464 675.951 58.7943 114.642 96.0764 -1100.62 ENERGY: 33700 6312.5654 12304.1564 5054.1908 232.9275 -113628.5438 1213.3030 3.3396 0.0000 35084.3124 -53423.7487 307.3869 -88508.0610 -53239.7015 307.3343 -12110.6091 -45.5160 455748.0112 20.8435 16.8288 SMD 33800 -10.2048 -14.2383 4.81615 0 0 77.7638 PRESSURE: 33800 -12209.9 38.153 -75.9378 38.153 -11574.1 -59.3078 -86.1422 -48.3561 -13616.3 GPRESSURE: 33800 246.41 87.3471 11.1076 -37.1649 680.015 -58.8874 -31.8103 -16.6197 -1395.7 PRESSAVG: 33800 441.477 -92.0859 151.147 -92.0859 669.888 30.2699 143.219 48.2242 -1102.68 GPRESSAVG: 33800 453.364 -96.3898 149.831 -90.1195 671.933 28.8926 143.023 46.3198 -1110.56 ENERGY: 33800 6352.2244 12130.5444 5102.1970 231.8846 -113333.4045 1125.9605 2.9527 0.0000 34922.3863 -53465.2545 305.9682 -88387.6408 -53280.2328 307.4755 -12466.7604 -156.4243 456640.0548 2.8952 4.9125 SMD 33900 -10.229 -13.5509 4.94702 0 0 31.9549 PRESSURE: 33900 -11427.7 -133.682 120.51 -133.682 -11099.2 -59.6458 101.086 -41.7695 -13284.1 GPRESSURE: 33900 946.917 -266.339 88.6861 -29.582 746.864 48.3254 182.649 -55.2068 -1061.37 PRESSAVG: 33900 308.196 -21.2918 103.629 -21.2918 738.298 116.287 86.3058 134.978 -1160.99 GPRESSAVG: 33900 304.564 -30.8827 101.541 -23.4955 739.154 114.841 93.4518 136.484 -1150.78 ENERGY: 33900 6218.2670 12193.3690 5134.7632 241.8083 -113706.2469 1432.7889 3.4559 0.0000 35086.4760 -53395.3185 307.4059 -88481.7946 -53210.4360 307.4914 -11936.9907 210.8042 455628.2049 -38.1648 -35.6877 SMD 34000 -10.6558 -13.4399 5.5459 0 0 -176.443 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES PRESSURE: 34000 -12329.9 -137.639 117.638 -137.639 -11542 -63.7764 103.582 -52.5057 -12668.7 GPRESSURE: 34000 217.389 -165.644 71.5779 -122.706 228.4 20.7787 -73.926 63.9216 -1019.86 PRESSAVG: 34000 342.552 -40.1198 62.2019 -40.1198 617.099 58.1246 44.7535 72.787 -961.984 GPRESSAVG: 34000 348.055 -31.2434 76.5407 -40.2825 614.707 52.5029 32.7604 72.4163 -965.037 TIMING: 34000 CPU: 775.952, 0.0229109/step Wall: 775.952, 0.0229109/step, 37.9684 hours remaining, 175.324219 MB of memory 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 6327.1436 12148.5338 5093.2168 269.0188 -113399.9996 1101.9813 2.1383 0.0000 35076.2454 -53381.7216 307.3162 -88457.9670 -53194.9290 307.4825 -12180.1823 -191.3569 456110.2869 -0.7776 -0.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES SMD 34100 -10.5258 -13.6137 5.62425 0 0 -204.008 PRESSURE: 34100 -12042.6 342.107 -143.225 342.107 -11543 156.862 -156.177 173.907 -13534.2 GPRESSURE: 34100 496.244 286.744 -120.396 46.3168 407.885 83.1715 -220.911 75.744 -1603.69 PRESSAVG: 34100 405.712 -63.3339 108.794 -63.3339 560.27 64.1802 94.9006 80.199 -1015.83 GPRESSAVG: 34100 408.188 -72.5585 103.49 -50.4787 565.735 66.2703 96.4415 78.5992 -1025.09 ENERGY: 34100 6289.5950 12280.3968 5123.6608 250.9688 -113599.3093 1296.2255 1.7789 0.0000 35035.5243 -53321.1593 306.9595 -88356.6836 -53137.7104 307.7359 -12373.2400 -233.1872 456029.1707 -16.6157 -17.0569 SMD 34200 -10.2094 -13.5249 5.44543 0 0 -142.235 PRESSURE: 34200 -11736.3 274.887 100.334 274.887 -11321 114.513 87.4226 128.29 -12651.9 GPRESSURE: 34200 786.758 422.906 31.2559 188.592 779.706 29.3807 94.5717 -251.34 -480.679 PRESSAVG: 34200 435.939 86.6529 36.6778 86.6529 646.775 67.7903 25.3338 85.6883 -1069.09 GPRESSAVG: 34200 433.295 98.4533 43.2831 81.4342 648.908 79.5962 25.0029 76.2736 -1056.36 ENERGY: 34200 6240.1264 12269.0650 5116.5585 242.9630 -113858.9866 1376.3367 2.4956 0.0000 35426.5060 -53184.9354 310.3850 -88611.4413 -52995.1335 308.7333 -11903.0561 361.9280 455658.8360 4.5425 8.6152 SMD 34300 -9.90225 -13.8091 5.4948 0 0 -159.733 PRESSURE: 34300 -12252.5 196.168 -45.997 196.168 -11485.7 97.7908 -57.8139 112.133 -13160.4 GPRESSURE: 34300 123.107 -33.3294 1.1238 128.848 637.19 213.005 48.4035 108.759 -1028.51 PRESSAVG: 34300 474.305 156.154 78.7108 156.154 693.394 50.0183 65.7507 62.3864 -1159.67 GPRESSAVG: 34300 467.051 154.293 76.7578 159.523 695.012 36.4828 77.2 68.4333 -1160.15 ENERGY: 34300 6293.6352 12320.1324 5085.9756 229.8773 -113724.6885 1199.3198 1.9388 0.0000 35394.8983 -53198.9111 310.1081 -88593.8094 -53016.3793 309.4952 -12299.5088 -89.4046 454931.9626 2.6761 0.6366 SMD 34400 -10.2556 -14.1517 5.12055 0 0 -30.0659 PRESSURE: 34400 -11453.7 12.1722 86.785 12.1722 -11099.2 45.6623 73.8349 53.1987 -13422.1 GPRESSURE: 34400 900.612 -155.285 34.8255 69.1004 819.368 128.161 -110.221 246.335 -930.786 PRESSAVG: 34400 545.544 49.9889 110.112 49.9889 625.777 5.75081 96.8824 18.4802 -1149.55 GPRESSAVG: 34400 550.535 51.9263 100.955 36.6723 622.274 11.5203 91.8054 24.7844 -1154.97 ENERGY: 34400 6389.9959 12350.2582 5138.4127 248.2278 -113633.8690 1180.5050 1.3673 0.0000 35150.3482 -53174.7540 307.9655 -88325.1022 -52990.1847 309.2611 -11991.6506 263.0645 455657.1525 7.2571 5.9454 SMD 34500 -10.4473 -13.8055 4.79925 0 0 81.2038 PRESSURE: 34500 -12000.6 330.796 148.888 330.796 -11874.4 -259.526 139.743 -251.51 -13364.4 GPRESSURE: 34500 267.37 173.178 177.141 202.555 115.181 -139.113 10.462 -136.237 -1353.22 PRESSAVG: 34500 611.741 24.8544 101.236 24.8544 705.817 -42.4942 90.9724 -32.5109 -1194.92 GPRESSAVG: 34500 609.782 23.6418 103.09 32.4548 715.433 -54.0422 87.4551 -32.4358 -1191.25 ENERGY: 34500 6317.7140 12353.9352 5166.9336 237.9714 -113336.0227 928.0622 1.7087 0.0000 35188.1464 -53141.5513 308.2967 -88329.6977 -52959.1309 309.0289 -12413.1399 -323.5545 455531.9868 40.8780 44.6558 SMD 34600 -10.4163 -14.0799 4.84039 0 0 66.5632 PRESSURE: 34600 -12036.3 171.862 215.133 171.862 -11382.3 3.08233 201.412 18.287 -13642.5 GPRESSURE: 34600 523.56 201.533 32.3776 -32.4624 612.295 178.019 20.3994 53.9349 -1360.24 PRESSAVG: 34600 447.565 60.9198 149.746 60.9198 608.82 -1.78059 140.04 6.58835 -1160.6 GPRESSAVG: 34600 452.912 64.0785 148.122 59.3461 600.035 4.22935 138.166 -3.4315 -1155.52 ENERGY: 34600 6283.6500 12217.7757 5173.2328 252.8513 -113345.6300 1098.4565 1.2649 0.0000 35125.8984 -53192.5005 307.7513 -88318.3989 -53005.2894 308.8075 -12353.7079 -74.7939 454947.3927 -34.7396 -34.1897 SMD 34700 -10.1798 -14.3239 4.90634 0 0 43.3074 PRESSURE: 34700 -11749.6 -169.123 27.7737 -169.123 -11789.1 -41.6977 5.0767 -29.5774 -12972.5 GPRESSURE: 34700 916.148 -63.0229 89.2314 -106.243 1018.83 139.087 42.4252 195.283 -756.558 PRESSAVG: 34700 534.035 15.783 121.967 15.783 679.582 8.68337 104.746 22.693 -1208.59 GPRESSAVG: 34700 534.417 16.2941 130.463 23.5958 682.186 12.6499 109.504 30.3844 -1221.8 ENERGY: 34700 6340.7538 12231.3692 5135.4960 267.2659 -113545.5836 1187.3435 2.2493 0.0000 35157.4238 -53223.6820 308.0275 -88381.1058 -53040.4851 309.1333 -12170.4095 392.8050 454694.1664 1.6766 -1.7326 SMD 34800 -10.1117 -13.807 4.97224 0 0 20.064 PRESSURE: 34800 -11800.6 127.149 43.0276 127.149 -11948.5 -367.071 24.6201 -359.522 -13829.3 GPRESSURE: 34800 358.294 45.5725 101.813 59.0286 364.379 -111.242 -20.09 -205.787 -1872.71 PRESSAVG: 34800 525.049 23.5987 70.5907 23.5987 673.822 25.0566 48.6749 32.021 -1159.22 GPRESSAVG: 34800 509.29 -1.01158 74.6079 32.8728 671.069 20.2271 37.1556 35.002 -1154.81 ENERGY: 34800 6258.9079 12274.4247 5098.9061 240.9673 -113397.1705 1039.2312 2.5693 0.0000 35219.8496 -53262.3145 308.5744 -88482.1641 -53073.8091 308.9618 -12526.1134 -383.3461 455953.8683 13.2168 8.5176 SMD 34900 -10.5929 -13.5466 5.22076 0 0 -66.6153 PRESSURE: 34900 -11196 82.7095 -179.429 82.7095 -11092 307.748 -194.327 310.892 -12907.2 GPRESSURE: 34900 798.29 37.8025 -100.377 -112.647 925.541 304.723 -95.3835 116.867 -1017.3 PRESSAVG: 34900 573.065 66.2488 21.4499 66.2488 614.286 -8.22748 6.48274 -0.375084 -1204.36 GPRESSAVG: 34900 574.845 78.62 4.86363 47.656 607.324 -0.92811 7.26919 -1.92193 -1200.93 ENERGY: 34900 6301.3288 12223.2170 5098.9531 251.5061 -113419.0975 1128.9321 1.9738 0.0000 35133.9219 -53279.2646 307.8216 -88413.1865 -53099.6631 308.5556 -11731.7533 235.5116 454573.1454 -5.6681 -6.2544 SMD 35000 -10.8032 -13.8865 5.39776 0 0 -128.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 35000 -11818.4 35.6588 119.198 35.6588 -11632.8 394.847 107.225 403.885 -13312.5 GPRESSURE: 35000 457.494 -76.8275 224.883 87.0845 507.146 289.556 36.2172 198.953 -1388.08 PRESSAVG: 35000 588.453 22.6086 43.494 22.6086 710.621 33.0581 26.7742 41.1455 -1285.53 GPRESSAVG: 35000 593.329 25.5112 46.755 25.7909 720.091 18.9916 35.458 33.3162 -1280.99 TIMING: 35000 CPU: 798.666, 0.0227138/step Wall: 798.666, 0.0227138/step, 37.6356 hours remaining, 175.324219 MB of memory 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 6376.8927 12344.0833 5110.0104 236.0802 -113590.9650 1327.7764 0.9813 0.0000 34986.6690 -53208.4718 306.5314 -88195.1408 -53035.8078 308.7508 -12254.5611 -141.1458 454976.8254 4.5153 10.8103 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 -10.6828 -13.794 5.02532 0 0 0.583279 PRESSURE: 35100 -11328.2 512.347 -304.41 512.347 -11461.5 205.331 -321.534 211.44 -13249.5 GPRESSURE: 35100 726.307 195.259 -323.357 303.164 611.815 141.444 -329.991 -29.0819 -1217.79 PRESSAVG: 35100 535.185 99.3878 28.6336 99.3878 645.131 79.1253 15.7749 84.2609 -1200.5 GPRESSAVG: 35100 535.931 104.063 39.9708 93.4643 641.029 88.7349 6.07793 81.2703 -1198.6 ENERGY: 35100 6331.5172 12168.1447 5184.5956 253.2837 -113309.9803 981.1651 1.1816 0.0000 35255.2498 -53134.8426 308.8846 -88390.0924 -52951.8017 309.0257 -12013.0591 40.1095 455007.1057 -6.7262 -7.2121 SMD 35200 -10.3233 -13.6529 5.10488 0 0 -27.404 PRESSURE: 35200 -11538.7 430.989 -33.6473 430.989 -11416.2 -47.8745 -44.055 -38.925 -13753.1 GPRESSURE: 35200 393.439 80.3749 -58.4231 205.59 837.689 -16.2906 -242.792 95.1232 -1422.55 PRESSAVG: 35200 578.403 51.3785 34.3805 51.3785 657.166 -86.6742 19.7772 -81.2132 -1228.47 GPRESSAVG: 35200 577.33 43.782 22.8715 57.334 664.054 -76.6484 25.4359 -69.2908 -1230.92 ENERGY: 35200 6328.6542 12361.9070 5160.7881 256.2777 -113390.7365 1045.1317 1.2566 0.0000 35091.6434 -53145.0778 307.4512 -88236.7212 -52961.4994 308.9665 -12236.0206 -63.8088 455379.5655 2.3670 3.4884 SMD 35300 -9.89754 -13.7517 4.76376 0 0 90.7529 PRESSURE: 35300 -11504.2 70.498 57.7014 70.498 -11823.2 268.674 46.5037 275.663 -13556.1 GPRESSURE: 35300 737.325 5.76177 -36.782 13.4528 922.666 277.002 -101.945 261.746 -1085.8 PRESSAVG: 35300 562.403 61.1659 100.845 61.1659 683.465 94.0011 89.7446 106.198 -1277.97 GPRESSAVG: 35300 571.869 57.6232 94.1319 58.1572 686.444 91.6863 88.7907 99.2353 -1282.81 ENERGY: 35300 6418.0022 12254.9497 5058.2292 251.4182 -113862.3393 1480.8908 1.2582 0.0000 35194.2033 -53203.3877 308.3497 -88397.5910 -53025.1753 308.6885 -12294.4890 191.3957 454003.3624 -10.7017 -8.1668 SMD 35400 -9.88336 -13.9796 5.09024 0 0 -23.0102 PRESSURE: 35400 -12465.4 189.275 201.324 189.275 -12823.3 -193.44 194.124 -184.643 -13750.4 GPRESSURE: 35400 50.3265 98.0856 -16.523 145.35 -82.133 -199.372 -73.1367 -233.504 -1571.66 PRESSAVG: 35400 572.956 71.6175 16.1455 71.6175 639.642 24.2213 5.56575 31.8497 -1103.58 GPRESSAVG: 35400 570.823 89.1777 31.3545 69.9987 629.468 23.3412 14.3847 34.7688 -1109.27 ENERGY: 35400 6337.1488 12276.9011 5173.0687 254.7905 -113101.8877 943.9612 0.5908 0.0000 34996.4131 -53119.0134 306.6168 -88115.4265 -52939.0279 308.7524 -13013.0447 -534.4901 455549.3766 36.3408 30.3400 SMD 35500 -10.1281 -13.5174 5.04363 0 0 -7.1652 PRESSURE: 35500 -11549.2 244.88 283.566 244.88 -11667.5 -71.1865 275.949 -64.6801 -12845.2 GPRESSURE: 35500 843.114 -16.0201 176.96 228.518 1187.75 -6.72595 112.072 -58.2501 -648.213 PRESSAVG: 35500 550.921 5.78285 56.7764 5.78285 669.116 -0.230566 49.9749 7.62114 -1230.92 GPRESSAVG: 35500 546.177 -0.255969 46.5328 17.1129 668.504 -3.46479 48.9374 18.9297 -1226.25 ENERGY: 35500 6182.6825 12341.6221 5096.3553 250.2088 -113401.7829 1179.4046 0.6956 0.0000 35123.5716 -53227.2423 307.7309 -88350.8140 -53038.5907 308.2971 -12020.6324 460.8826 453352.2842 -3.6266 -3.8569 SMD 35600 -10.1514 -13.8746 5.00763 0 0 4.9929 PRESSURE: 35600 -11311.7 539.378 -68.2015 539.378 -12064.7 445.809 -73.9236 458.712 -13252.2 GPRESSURE: 35600 671.383 268.757 -2.55919 296.989 449.909 265.383 -74.066 359.963 -1105.6 PRESSAVG: 35600 468.809 81.009 23.3631 81.009 628.167 -2.8346 18.5717 8.50705 -1135.03 GPRESSAVG: 35600 466.602 81.96 30.7731 75.6512 626.555 -10.5235 8.86733 -10.0565 -1138.59 ENERGY: 35600 6270.0918 12233.1842 5049.2583 252.6617 -113384.9553 1121.1507 0.8051 0.0000 35253.4250 -53204.3785 308.8686 -88457.8035 -53015.3484 308.2064 -12209.5158 5.2310 454490.2121 -12.6835 -15.1438 SMD 35700 -10.0759 -14.484 4.81501 0 0 71.5591 PRESSURE: 35700 -11592.4 11.4458 -31.9808 11.4458 -11680.3 -173.622 -39.7135 -165.955 -13066.2 GPRESSURE: 35700 509.207 -115.124 148.448 -145.106 523.795 -70.2311 81.6254 -190.905 -832.744 PRESSAVG: 35700 600.782 159.396 -44.1981 159.396 651.709 12.3755 -51.9166 21.5653 -1205.61 GPRESSAVG: 35700 598.798 150.294 -43.9661 158.537 645.505 22.4642 -50.1478 18.7048 -1203.42 ENERGY: 35700 6299.3501 12203.1780 5122.4785 259.0695 -113478.2181 1183.6817 1.5609 0.0000 35082.9146 -53325.9848 307.3747 -88408.8994 -53137.2817 307.9808 -12112.9748 66.7527 453750.6092 15.6282 13.6291 SMD 35800 -10.4579 -13.9847 5.10737 0 0 -30.3525 PRESSURE: 35800 -12137.4 259.473 -38.4881 259.473 -11630.3 -59.506 -39.8978 -55.081 -13621.6 GPRESSURE: 35800 392.771 208.603 151.05 295.506 395.979 133.427 -103.322 111.911 -1473.2 PRESSAVG: 35800 514.097 153.851 -2.78165 153.851 680.271 37.1185 -6.04525 45.345 -1206.65 GPRESSAVG: 35800 515.046 160.09 5.52668 153.009 688.482 32.8741 -4.44235 60.8524 -1205.24 ENERGY: 35800 6211.0180 12336.2480 5077.4517 252.5969 -113468.3557 1168.8138 0.5294 0.0000 35065.8618 -53355.8359 307.2253 -88421.6977 -53166.7717 307.7287 -12463.0754 -228.1516 454738.2343 -4.0934 -0.5701 SMD 35900 -10.7265 -13.258 5.43099 0 0 -143.124 PRESSURE: 35900 -11959.2 163.37 125.967 163.37 -11083.7 -205.079 125.119 -194.998 -12876.4 GPRESSURE: 35900 440.941 6.02749 133.011 168.466 875.4 -179.407 15.853 -145.204 -1201.83 PRESSAVG: 35900 472.737 88.076 73.1677 88.076 711.031 37.6137 72.7807 45.9476 -1192.09 GPRESSAVG: 35900 477.862 85.0731 57.1248 84.9108 710.133 35.1587 71.576 45.1762 -1196.65 ENERGY: 35900 6250.8493 12361.5423 5079.8131 259.3726 -113331.8439 1066.5690 0.4019 0.0000 35013.5530 -53299.7427 306.7670 -88313.2957 -53124.2320 307.7716 -11973.1134 38.1690 454903.0319 -2.7754 -2.8865 SMD 36000 -10.1243 -12.9071 5.05054 0 0 -11.3035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 36000 -11655.9 164.131 216.98 164.131 -11796.7 -43.2031 222.985 -34.0166 -12760.7 GPRESSURE: 36000 665.986 13.3639 82.8445 -31.1138 632.489 62.9473 -66.2289 126.944 -673.291 PRESSAVG: 36000 483.096 91.8454 112.463 91.8454 789.148 82.9427 114.417 91.8789 -1217.24 GPRESSAVG: 36000 483.363 99.0797 113.161 90.9032 788.33 75.4192 104.504 89.1224 -1218.37 TIMING: 36000 CPU: 821.317, 0.0226508/step Wall: 821.317, 0.0226508/step, 37.5248 hours remaining, 175.324219 MB of memory 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 6346.0943 12166.0897 5073.2505 249.0395 -113629.7332 1159.9762 0.7281 0.0000 35302.9447 -53331.6102 309.3024 -88634.5549 -53146.0968 308.2947 -12071.0860 208.3947 454130.8848 18.3329 17.7739 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 -9.45206 -13.1722 5.01388 -0 0 1.08444 PRESSURE: 36100 -11519.4 306.783 2.19626 306.783 -11703.8 -173.872 0.470654 -162.507 -13683.7 GPRESSURE: 36100 552.137 125.442 -64.2041 195.584 747.44 -41.0264 -10.3773 84.9723 -1387.54 PRESSAVG: 36100 561.459 69.2165 -40.9785 69.2165 644.427 129.222 -40.3221 141.071 -1080.38 GPRESSAVG: 36100 562.818 61.1315 -38.7502 70.0307 643.482 148.837 -27.781 135.277 -1074.17 ENERGY: 36100 6297.3352 12178.3629 5107.8966 267.4357 -113630.4993 1274.0407 0.7459 0.0000 35064.1863 -53440.4960 307.2106 -88504.6823 -53260.7685 307.9779 -12302.3254 -29.3202 454821.8685 41.8343 44.0418 SMD 36200 -9.89741 -13.1099 5.23513 0 0 -76.1235 PRESSURE: 36200 -11349.2 209.348 3.19401 209.348 -11341.3 353.31 -1.4157 377.227 -13257.8 GPRESSURE: 36200 884.363 49.425 -180.604 83.4266 677.143 281.377 108.064 211.143 -1158.96 PRESSAVG: 36200 571.184 106.121 81.2995 106.121 608.351 95.3682 78.0383 113.738 -1170.02 GPRESSAVG: 36200 563.057 103.996 83.7157 104.57 606.854 82.4408 76.8896 116.818 -1169.83 ENERGY: 36200 6290.0497 12296.3513 5095.4513 234.9951 -113429.1131 1091.0889 1.1970 0.0000 35022.4652 -53397.5145 306.8451 -88419.9797 -53221.6491 307.4855 -11982.7658 134.1818 454027.9179 3.1702 0.0258 LDB: ============= START OF LOAD BALANCING ============== 834.517 LDB: ============== END OF LOAD BALANCING =============== 834.517 SMD 36300 -10.2041 -13.3166 5.29518 0 0 -97.3343 PRESSURE: 36300 -11256.4 544.643 33.3085 544.643 -11688.6 299.869 22.9187 322.265 -13527.3 GPRESSURE: 36300 1010.06 113.439 0.533586 410.568 714.496 198.659 63.9038 172.525 -1205.2 PRESSAVG: 36300 567.948 153.492 132.921 153.492 701.719 113.548 124.953 138.193 -1202.02 GPRESSAVG: 36300 568.684 150.477 122.244 153.109 709.098 115.413 121.906 137.72 -1205.26 ENERGY: 36300 6267.0162 12183.7328 5123.7787 267.5376 -113356.9172 981.3603 1.3697 0.0000 35174.1886 -53357.9333 308.1744 -88532.1219 -53174.5769 308.1606 -12157.4111 173.1180 453203.9228 22.5502 24.1755 LDB: ============= START OF LOAD BALANCING ============== 836.789 LDB: TIME 836.79 LOAD: AVG 1.54962 MAX 1.63249 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27207 LDB: TIME 836.791 LOAD: AVG 1.54962 MAX 1.62363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27207 LDB: ============== END OF LOAD BALANCING =============== 836.792 SMD 36400 -10.7379 -13.5697 5.38152 0 0 -127.675 PRESSURE: 36400 -11300.5 84.3412 -72.4608 84.3412 -11855.5 -79.4469 -81.4209 -54.6834 -13394.2 GPRESSURE: 36400 879.575 44.3864 149.232 36.3619 677.483 66.4625 138.121 60.4931 -989.659 PRESSAVG: 36400 685.914 116.981 19.9936 116.981 485.991 67.775 11.4983 90.2342 -1213.06 GPRESSAVG: 36400 680.854 125.451 26.1218 110.943 492.57 66.958 15.2046 98.0117 -1206.04 ENERGY: 36400 6269.9781 12307.0049 5105.5751 243.6649 -113572.0736 1278.8528 1.3897 0.0000 35063.3303 -53302.2779 307.2031 -88365.6082 -53123.2443 308.4445 -12183.4022 189.1330 453397.3024 -13.7192 -10.8709 SMD 36500 -10.77 -13.8228 5.28166 0 0 -93.331 PRESSURE: 36500 -12048.3 204.037 -74.1945 204.037 -12386.5 -451.984 -82.6197 -429.378 -13987.6 GPRESSURE: 36500 388.137 148.86 100.629 167.919 108.372 -263.543 61.6147 -92.2084 -1496.23 PRESSAVG: 36500 635.566 107.082 34.9855 107.082 556.287 6.85411 25.3475 28.4219 -1125.98 GPRESSAVG: 36500 641.185 98.4106 37.6696 121.193 559.96 14.1103 29.472 22.9648 -1133.3 ENERGY: 36500 6273.8272 12189.1391 5151.3928 253.2433 -113432.1799 1006.4288 1.2246 0.0000 35231.1397 -53325.7845 308.6733 -88556.9242 -53139.4737 308.2460 -12807.5038 -333.2403 454284.7707 21.9562 22.6138 SMD 36600 -10.2499 -14.0084 5.0388 0 0 -9.30916 PRESSURE: 36600 -12045.7 259.48 336.505 259.48 -12373.3 -27.4018 333.303 -5.22113 -13401.6 GPRESSURE: 36600 232.633 46.4036 324.878 -45.6755 25.3299 14.5937 340.572 17.3175 -1136.45 PRESSAVG: 36600 581.24 139.425 37.7397 139.425 522.831 -28.4175 32.6814 -2.61457 -1035.77 GPRESSAVG: 36600 582.061 136.568 35.3688 130.698 518.715 -38.0936 15.6651 8.95671 -1034.86 ENERGY: 36600 6326.2807 12297.3159 5070.1442 270.6066 -113275.1500 1031.8829 1.4813 0.0000 34932.6571 -53344.7812 306.0582 -88277.4384 -53165.2249 308.0499 -12606.8382 -292.8281 454405.6705 22.7679 21.9713 SMD 36700 -10.0729 -13.677 5.32857 0 0 -110.323 PRESSURE: 36700 -11971.3 -72.4631 164.051 -72.4631 -12060.9 -16.0618 157.134 2.01637 -13154.6 GPRESSURE: 36700 500.665 -5.56409 62.1036 -138.306 644.533 65.51 -0.7762 203.395 -831.773 PRESSAVG: 36700 491.567 -27.2217 73.9263 -27.2217 650.357 80.0586 65.1424 101.944 -1117.42 GPRESSAVG: 36700 507.594 -24.636 79.0052 -21.3046 641.916 88.1757 68.445 96.6758 -1121.63 ENERGY: 36700 6319.7267 12279.4038 5113.7490 227.7624 -113537.7226 1170.0563 1.4170 0.0000 35101.6586 -53323.9489 307.5389 -88425.6075 -53146.5338 308.0800 -12395.5804 104.4750 454286.2951 8.1687 9.2936 SMD 36800 -9.97933 -13.1414 5.15104 0 0 -48.9981 PRESSURE: 36800 -11927.4 -173.701 -32.7795 -173.701 -12028.3 48.4709 -40.2437 57.4926 -12932.7 GPRESSURE: 36800 416.587 -146.722 -38.9271 -284.379 516.376 118.123 -177.08 226.965 -739.329 PRESSAVG: 36800 481.998 -77.7744 16.1472 -77.7744 550.259 -49.9968 8.6804 -35.5332 -966.473 GPRESSAVG: 36800 465.493 -73.9324 17.0544 -83.6924 549.812 -49.7714 14.0124 -36.6014 -968.487 ENERGY: 36800 6383.1888 12194.6615 5064.3491 239.5104 -113512.4905 1051.0526 1.0096 0.0000 35258.2878 -53320.4307 308.9112 -88578.7185 -53138.7207 308.3343 -12296.1271 64.5448 455145.3329 21.9279 15.6059 SMD 36900 -10.0773 -13.2389 5.00249 0 0 2.26077 PRESSURE: 36900 -11940.8 -301.787 -246.186 -301.787 -11918.8 44.6994 -246.685 43.7301 -13103.9 GPRESSURE: 36900 459.465 -264.062 -141.415 -217.189 740.338 252.056 -47.5668 252.098 -989.641 PRESSAVG: 36900 456.758 -15.743 61.1967 -15.743 603.569 13.3877 56.9745 15.5131 -1107.47 GPRESSAVG: 36900 454.76 0.100723 62.894 -15.0975 602.144 18.4275 53.1337 17.175 -1104.64 ENERGY: 36900 6310.8108 12286.0752 5079.5384 267.8789 -113646.3418 1297.9276 0.0524 0.0000 35162.8889 -53241.1695 308.0754 -88404.0583 -53055.6867 308.5778 -12321.1842 70.0542 455007.5259 -15.7137 -15.9125 SMD 37000 -10.2203 -13.598 5.16883 0 0 -55.8718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 37000 -11914 -26.7816 -70.2236 -26.7816 -11898.1 -60.051 -58.9672 -51.6404 -13602.2 GPRESSURE: 37000 383.781 -11.7093 -31.1593 156.769 497.984 131.49 -95.5514 -5.35308 -1451.96 PRESSAVG: 37000 606.095 8.60608 60.448 8.60608 630.283 30.0382 67.3738 35.0063 -1206.81 GPRESSAVG: 37000 602.909 -1.91654 52.7671 11.2139 629.999 22.7156 82.993 35.8352 -1204.36 TIMING: 37000 CPU: 844.003, 0.0226865/step Wall: 844.003, 0.0226865/step, 37.5777 hours remaining, 175.324219 MB of memory 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 6242.9202 12266.7664 5043.4913 234.4964 -113401.3436 1174.7669 0.8196 0.0000 35092.3057 -53345.7773 307.4570 -88438.0829 -53155.1501 308.0128 -12471.4363 -190.0642 454802.6286 9.8561 9.5170 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 -10.0178 -13.7543 4.83733 0 0 58.9427 PRESSURE: 37100 -11151.4 -326.05 -147.887 -326.05 -11282.9 11.568 -138.034 11.1647 -12998.5 GPRESSURE: 37100 872.103 -142.501 -106.498 -396.833 898.291 143.459 -286.058 110.684 -1073.85 PRESSAVG: 37100 610.76 -40.2154 32.8883 -40.2154 580.039 85.8304 44.5417 90.5467 -1287.29 GPRESSAVG: 37100 611.348 -46.9717 29.7463 -39.8291 582.661 87.9048 40.6488 85.9122 -1285.89 ENERGY: 37100 6386.2465 12262.0044 4985.2677 250.4712 -113532.0903 1177.1977 1.6251 0.0000 35203.1709 -53266.1068 308.4283 -88469.2777 -53085.1107 308.9096 -11810.9152 232.1828 453865.0188 -32.1626 -30.6262 SMD 37200 -10.6868 -13.5077 5.31714 0 0 -108.09 PRESSURE: 37200 -11450.4 -85.7477 -406.985 -85.7477 -11585 54.4396 -395.38 57.9665 -13220.2 GPRESSURE: 37200 545.804 145.156 -203.132 -51.2993 475.523 -234.433 -239.268 56.766 -1307.54 PRESSAVG: 37200 677.347 -54.6529 -19.0392 -54.6529 652.435 29.2209 -7.54901 33.5515 -1298.73 GPRESSAVG: 37200 678.963 -53.8245 -11.6629 -45.7343 647.228 19.5131 -17.7709 31.7613 -1290.14 ENERGY: 37200 6306.4818 12204.2660 5028.6768 237.4288 -113469.4167 1135.6772 1.9820 0.0000 35239.5398 -53315.3643 308.7469 -88554.9041 -53135.2714 308.2392 -12085.1805 -95.4051 454624.2178 10.3506 12.0175 SMD 37300 -10.5411 -12.9991 5.18188 0 0 -61.4459 PRESSURE: 37300 -11389 -247.863 -123.295 -247.863 -10785.5 12.312 -106.755 16.5061 -13090.6 GPRESSURE: 37300 695.695 -286.485 -44.6541 -156.244 1229.2 -58.1884 -96.2162 -56.5111 -966.063 PRESSAVG: 37300 563.212 -73.0765 26.4362 -73.0765 650.106 -50.934 42.379 -48.1786 -1299.66 GPRESSAVG: 37300 566.506 -67.0609 15.9827 -73.8107 656.26 -43.67 50.0891 -47.2887 -1304.29 ENERGY: 37300 6250.7399 12170.1079 5041.1818 266.8202 -113690.4297 1371.9719 1.7204 0.0000 35266.9201 -53320.9675 308.9868 -88587.8876 -53134.6539 308.5120 -11755.0643 319.6115 455378.4357 -28.7796 -27.1757 SMD 37400 -10.2781 -13.1091 5.33606 0 0 -115.355 PRESSURE: 37400 -11762 273.985 -111.418 273.985 -11872.7 560.139 -102.961 569.764 -13459.2 GPRESSURE: 37400 336.91 39.6868 -215.079 174.045 393.104 382.86 -112.445 452.104 -1323.89 PRESSAVG: 37400 569.036 -26.4727 56.4826 -26.4727 584.138 87.1379 70.2741 89.0206 -1142.11 GPRESSAVG: 37400 576.833 -22.1179 60.4477 -41.7973 588.797 71.9019 59.0848 94.3727 -1148.5 ENERGY: 37400 6337.2531 12111.1737 5017.1574 258.4524 -113541.3988 1162.3394 1.5105 0.0000 35261.8958 -53391.6167 308.9428 -88653.5125 -53209.1989 308.5221 -12364.6256 -197.9583 454997.1841 3.6873 5.7101 SMD 37500 -10.0625 -13.6605 5.23094 0 0 -79.1848 PRESSURE: 37500 -11984.5 566.19 73.0729 566.19 -12298.4 320.955 74.4522 335.426 -13437.5 GPRESSURE: 37500 297.028 163.55 126.31 495.355 44.6028 148.615 38.4003 66.5987 -1455.71 PRESSAVG: 37500 578.392 186.334 -7.52806 186.334 555.394 20.4527 -3.76172 32.9357 -1111.27 GPRESSAVG: 37500 572.342 179.496 -4.71437 190.417 553.238 29.3059 5.25133 31.545 -1111.04 ENERGY: 37500 6326.1523 12325.0629 5017.7440 242.8228 -113450.9130 1041.9553 0.9496 0.0000 35138.5267 -53357.6996 307.8619 -88496.2262 -53174.0228 308.4503 -12573.4779 -371.3592 454855.4400 7.5050 4.8460 SMD 37600 -9.99521 -13.9169 5.15236 0 0 -52.2335 PRESSURE: 37600 -11737.6 74.1881 78.0084 74.1881 -11526.9 -359.451 79.7183 -351.96 -13341.6 GPRESSURE: 37600 775.776 77.6268 -68.8851 -40.7247 723.593 -400.517 -130.686 -330.307 -1177.49 PRESSAVG: 37600 633.414 45.421 67.9039 45.421 615.713 -65.8146 68.9421 -54.8166 -1195.34 GPRESSAVG: 37600 631.4 46.4015 65.5105 57.6089 612.943 -56.2627 63.6771 -56.3099 -1185.91 ENERGY: 37600 6382.2401 12175.2033 5052.6155 227.8582 -113428.9637 1136.3377 0.9514 0.0000 35073.3091 -53380.4484 307.2905 -88453.7575 -53193.8147 308.4571 -12202.0303 107.2937 454749.4109 17.9277 19.4758 SMD 37700 -10.1439 -13.9928 5.13015 0 0 -44.8663 PRESSURE: 37700 -11625.9 379.784 470.309 379.784 -11264 110.546 466.036 123.951 -13006.2 GPRESSURE: 37700 920.497 146.939 476.821 98.2525 848.755 -68.1781 536.49 -86.5594 -583.735 PRESSAVG: 37700 598.298 154.46 28.8706 154.46 493.296 -62.3957 26.0748 -52.9758 -1086.27 GPRESSAVG: 37700 594.237 157.647 36.5009 141.726 495.222 -63.5821 27.7363 -53.4091 -1085.1 ENERGY: 37700 6458.4056 12177.3662 4971.8308 252.4716 -113649.4905 1292.7489 2.0937 0.0000 35149.7119 -53344.8618 307.9599 -88494.5737 -53172.1114 308.2087 -11965.3797 395.1724 455166.1370 1.7734 1.4546 SMD 37800 -10.3176 -14.3043 5.21152 0 0 -73.4816 PRESSURE: 37800 -11875.3 179.609 225.343 179.609 -11595.7 303.244 227.832 318.629 -13028.5 GPRESSURE: 37800 418.724 100.917 343.64 171.199 721.525 87.2446 285.061 129.833 -960.084 PRESSAVG: 37800 487.962 191.353 96.3567 191.353 564.011 22.2363 93.5163 38.4955 -1067.46 GPRESSAVG: 37800 495.158 188.515 85.2999 186.286 565.057 27.5547 91.5466 36.931 -1083.61 ENERGY: 37800 6435.6398 12180.9154 5052.8944 261.1017 -113694.6491 1423.2766 1.5400 0.0000 34985.3228 -53353.9583 306.5196 -88339.2812 -53165.8173 308.1190 -12166.5218 60.0552 454850.4490 -5.1615 -7.7995 SMD 37900 -10.4124 -14.2373 5.15308 0 0 -53.5252 PRESSURE: 37900 -11695.5 173.485 -74.7616 173.485 -11420.5 -188.429 -76.5418 -185.214 -13438 GPRESSURE: 37900 461.705 135.296 97.2723 213.453 816.335 47.8913 246.221 -87.3503 -1011.32 PRESSAVG: 37900 625.025 133.2 40.632 133.2 585.209 -44.1886 39.7742 -34.5969 -1195.1 GPRESSAVG: 37900 626.035 135.949 46.1608 143.413 583.085 -55.619 54.5104 -19.4125 -1189.12 ENERGY: 37900 6269.3840 12219.1233 5004.6953 253.3263 -113629.4121 1302.3530 1.9082 0.0000 35203.6211 -53375.0008 308.4322 -88578.6220 -53191.9604 307.8341 -12184.6638 88.9052 453878.0553 5.0430 6.6659 SMD 38000 -10.5057 -14.257 5.05506 0 0 -19.8207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 38000 -11029.1 245.258 43.338 245.258 -11138.4 -23.8001 43.9653 -19.1402 -13016.3 GPRESSURE: 38000 1111.65 202.099 109.836 104.009 1005.12 132.894 127.572 113.522 -919.641 PRESSAVG: 38000 583.821 193.168 191.542 193.168 623.513 46.5325 189.665 51.1114 -1214.58 GPRESSAVG: 38000 574.143 191.996 188.864 187.989 628.302 51.5018 176.341 36.611 -1215.95 TIMING: 38000 CPU: 866.668, 0.0226654/step Wall: 866.668, 0.0226654/step, 37.5365 hours remaining, 175.324219 MB of memory 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 6258.9673 12183.6273 5074.9291 247.7373 -113861.5679 1600.4109 1.6578 0.0000 35170.0347 -53324.2035 308.1380 -88494.2382 -53136.9993 308.1715 -11727.9328 399.0409 454341.9729 -2.4152 -4.5029 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 -10.7554 -13.9291 4.8437 0 0 53.2557 PRESSURE: 38100 -11518.4 242.418 213.436 242.418 -10804.3 3.83297 210.692 20.9814 -13069.1 GPRESSURE: 38100 920.459 176.498 314.682 246.605 1028.32 118.029 291.425 271.428 -1042.19 PRESSAVG: 38100 591.32 118.705 77.6946 118.705 633.794 37.3746 79.4209 48.839 -1286.68 GPRESSAVG: 38100 600.655 117.147 73.8825 125.733 627.426 43.2028 73.8963 43.6092 -1288.11 ENERGY: 38100 6284.5971 12180.3548 5042.2289 251.3363 -113375.4046 1189.4323 1.6180 0.0000 35207.5272 -53218.3099 308.4665 -88425.8372 -53029.7911 308.6672 -11797.2709 302.1976 455657.5755 -20.5207 -20.0090 SMD 38200 -10.9875 -13.6092 5.05497 0 0 -20.4868 PRESSURE: 38200 -12013.4 211.602 271.068 211.602 -11567.9 -181.459 268.633 -171.175 -13804.4 GPRESSURE: 38200 328.486 170.802 261.029 189.821 533.072 101.876 244.614 -63.9387 -1583.79 PRESSAVG: 38200 581.096 88.4554 68.277 88.4554 674.173 18.0581 66.0023 33.2616 -1294.12 GPRESSAVG: 38200 587.996 96.7989 63.3055 83.3105 674.139 12.158 78.8528 33.0708 -1289.49 ENERGY: 38200 6298.0235 12295.8265 5030.2777 260.4258 -113442.1525 1230.7799 0.7316 0.0000 35155.3342 -53170.7533 308.0092 -88326.0875 -52986.0280 308.3292 -12461.9214 -240.7446 454998.4316 -12.9505 -9.1197 SMD 38300 -10.2673 -13.348 4.78614 0 0 72.5558 PRESSURE: 38300 -11794.5 306.961 -283.927 306.961 -12081.6 -268.152 -290.541 -268.588 -13417.6 GPRESSURE: 38300 459.604 252.767 -241.434 215.901 767.736 -170.315 -53.0303 -137.87 -1338.23 PRESSAVG: 38300 667.383 97.2157 -20.7276 97.2157 613.17 46.3352 -23.4259 52.2983 -1257.29 GPRESSAVG: 38300 654.093 98.2101 -11.7496 103.669 624.256 47.06 -26.3574 59.043 -1254.02 ENERGY: 38300 6355.2464 12270.8909 5039.0367 240.7964 -113515.4421 1181.4383 1.3000 0.0000 35096.8416 -53329.8920 307.4967 -88426.7335 -53146.1201 308.3966 -12431.2437 -36.9632 454222.8486 7.7541 8.1099 SMD 38400 -9.88733 -13.7069 5.03741 0 0 -15.0799 PRESSURE: 38400 -11996.6 102.145 -11.9467 102.145 -11855.5 -45.7282 -11.8328 -51.2874 -13719.6 GPRESSURE: 38400 431.456 -119.402 34.2733 -125.35 305.583 -109.544 104.476 51.7068 -1515.78 PRESSAVG: 38400 771.796 112.544 -18.2552 112.544 566.716 -78.9012 -22.1508 -81.2746 -1277.01 GPRESSAVG: 38400 771.169 101.694 -9.50523 110.521 558.418 -94.2242 -23.842 -81.4405 -1282.41 ENERGY: 38400 6338.6161 12234.6558 5049.0900 233.4136 -113372.8321 1083.3410 0.8921 0.0000 35095.3190 -53337.5046 307.4834 -88432.8236 -53146.2292 308.2641 -12523.9290 -259.5787 455575.5217 20.5002 15.7257 SMD 38500 -10.2058 -13.6537 5.44078 0 0 -155.556 PRESSURE: 38500 -11756.3 172.495 -23.3012 172.495 -11475 179.112 -18.0621 180.739 -12871.5 GPRESSURE: 38500 666.566 117.092 80.4771 53.3336 540.041 197.116 62.7237 155.12 -1085.66 PRESSAVG: 38500 573.277 70.7607 91.8796 70.7607 660.205 38.3617 96.3515 35.3841 -1312.18 GPRESSAVG: 38500 580.795 72.9489 83.2371 63.0011 660.991 55.9553 105.95 37.1651 -1313.31 ENERGY: 38500 6301.3102 12158.9367 5050.8301 251.2693 -113913.3867 1560.8410 0.7122 0.0000 35276.3306 -53313.1566 309.0693 -88589.4872 -53127.8389 308.5429 -12034.2579 40.3169 455609.1144 -26.2320 -23.8426 SMD 38600 -10.6688 -13.2833 5.17953 0 0 -65.1468 PRESSURE: 38600 -11419.3 -66.7976 29.5756 -66.7976 -11623.5 437.636 42.2966 442.614 -13341.7 GPRESSURE: 38600 459.135 -62.7634 93.6735 34.4674 331.008 52.8602 95.9763 209.167 -1282.35 PRESSAVG: 38600 563.868 43.0033 50.3598 43.0033 575.452 10.6745 58.4253 12.8222 -1103.05 GPRESSAVG: 38600 560.319 52.014 57.1432 49.7185 577.403 -0.301469 43.8869 5.87423 -1101.95 ENERGY: 38600 6366.5665 12284.7880 5090.5411 265.5102 -113358.1862 1159.8040 0.9963 0.0000 34922.0711 -53267.9090 305.9655 -88189.9801 -53085.4978 307.4637 -12128.1743 -164.0682 456653.9325 12.0890 11.9234 SMD 38700 -10.4272 -13.2587 4.62777 0 0 126.183 PRESSURE: 38700 -11565.7 -95.3049 -198.42 -95.3049 -12449 276.478 -197.939 288.127 -13759.7 GPRESSURE: 38700 642.359 -101.176 -161.034 -50.1539 2.12746 -65.8591 -140.727 -61.0662 -1614.2 PRESSAVG: 38700 726.492 -58.9002 50.2491 -58.9002 461.382 108.501 56.6509 119.342 -1087.65 GPRESSAVG: 38700 728.064 -71.6658 43.72 -64.8291 463.863 107.32 62.6059 115.926 -1086.06 ENERGY: 38700 6451.8658 12188.2855 5060.8715 252.8990 -113464.6880 1112.5127 1.4813 0.0000 35211.6030 -53185.1691 308.5022 -88396.7721 -53000.1744 308.2380 -12591.4939 -323.2380 455555.9114 33.4071 35.2890 SMD 38800 -10.0122 -13.7384 5.19579 0 0 -71.4887 PRESSURE: 38800 -11597.1 -156.106 -23.0965 -156.106 -12317.7 118.245 -32.3482 127.545 -13255.6 GPRESSURE: 38800 780.406 22.5425 169.796 -165.864 64.0281 42.8138 39.0637 -147.43 -1103.23 PRESSAVG: 38800 647.416 16.6426 28.5027 16.6426 548.838 132.573 21.9077 143.235 -1152.41 GPRESSAVG: 38800 654.793 30.0721 33.8502 17.5562 544.757 136.765 20.2211 141.59 -1156.64 ENERGY: 38800 6436.6381 12363.7995 5107.8172 228.2656 -113272.9404 1050.7268 1.4070 0.0000 34894.0029 -53190.2833 305.7196 -88084.2862 -53008.6768 308.6688 -12390.1072 -86.2655 454777.0381 14.6144 14.3029 SMD 38900 -10.2119 -13.6325 5.23679 0 0 -86.0815 PRESSURE: 38900 -11109.1 43.1643 109.794 43.1643 -10891.9 89.6142 105.917 104.738 -13125.8 GPRESSURE: 38900 1324.25 -12.1169 35.6947 -63.106 1298.26 -34.8643 -8.47493 17.6077 -705.779 PRESSAVG: 38900 566.526 -97.4585 85.3115 -97.4585 446.979 81.618 79.6792 92.7492 -1105.82 GPRESSAVG: 38900 554.977 -110.042 81.2695 -91.0674 447.907 91.3486 74.0806 102.744 -1102.93 ENERGY: 38900 6330.2313 12222.3531 5079.8199 254.6704 -113521.2788 1253.0337 1.3882 0.0000 35132.8554 -53246.9266 307.8122 -88379.7820 -53074.1075 308.3685 -11708.9116 638.9128 453659.3333 -30.7719 -33.3502 SMD 39000 -10.7007 -13.7516 5.40964 0 0 -146.475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 39000 -11957.6 271.301 240.072 271.301 -11555.5 -280.334 242.265 -262.298 -13358.3 GPRESSURE: 39000 536.721 155.381 67.1728 137.987 580.235 -209.774 154.858 -382.845 -1162.38 PRESSAVG: 39000 509.479 -14.9751 154.717 -14.9751 690.254 12.4404 153.493 28.4379 -1235.04 GPRESSAVG: 39000 514.542 -22.417 151.44 -23.278 684.131 2.60249 157.692 30.5642 -1229.08 TIMING: 39000 CPU: 889.382, 0.0227131/step Wall: 889.382, 0.0227131/step, 37.6091 hours remaining, 175.324219 MB of memory 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 6279.3416 12122.2191 5074.1806 271.0735 -113296.7564 1094.5554 1.1928 0.0000 35270.1777 -53184.0157 309.0154 -88454.1934 -53004.2595 308.2963 -12290.4720 -15.1423 455053.6831 -11.7679 -10.1352 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 -10.7388 -13.9876 5.17264 0 0 -64.4888 PRESSURE: 39100 -11004.7 83.7327 -35.4463 83.7327 -11636 147.888 -33.8035 156.314 -13431.5 GPRESSURE: 39100 1097.78 -35.7475 -70.6368 42.103 558.834 -39.0036 10.0456 20.9523 -1415.17 PRESSAVG: 39100 581.543 -67.0941 -32.1172 -67.0941 682.67 16.4762 -32.3553 29.8063 -1261.24 GPRESSAVG: 39100 581.852 -65.793 -33.8655 -64.8347 680.512 24.5326 -32.7378 14.2643 -1265.45 ENERGY: 39100 6220.3682 12224.6219 4985.3345 248.5757 -113552.5702 1334.1797 0.9501 0.0000 35366.2194 -53172.3206 309.8568 -88538.5401 -52978.2439 309.1179 -12024.0679 80.4808 454576.2279 0.9893 -1.0292 SMD 39200 -10.255 -14.125 4.80017 0 0 64.558 PRESSURE: 39200 -11448.2 -99.9652 334.004 -99.9652 -11934.5 321.031 338.391 329.424 -13133.5 GPRESSURE: 39200 765.032 -371.654 300.844 -267.917 368.121 102.632 142.57 180.908 -991.302 PRESSAVG: 39200 680.158 -66.7621 146.642 -66.7621 581.192 57.3507 149.155 66.0393 -1261.84 GPRESSAVG: 39200 669.377 -54.8497 153.833 -66.8192 592.557 57.5255 152.118 76.3988 -1263.07 ENERGY: 39200 6304.7187 12179.5436 5106.6641 257.7618 -113498.4246 1112.6271 0.7716 0.0000 35277.5704 -53258.7673 309.0801 -88536.3377 -53075.4801 309.7802 -12172.0601 47.2836 454771.8863 -0.1645 -0.3784 SMD 39300 -10.2715 -14.038 5.03633 0 0 -17.8314 PRESSURE: 39300 -11774 -240.68 439.896 -240.68 -11887.2 -47.6883 437.436 -24.0906 -12590.4 GPRESSURE: 39300 838.108 -238.994 33.2871 -229.393 367.712 -132.549 140.839 -135.459 -672.739 PRESSAVG: 39300 587.98 -135.279 127.912 -135.279 534.212 39.7034 130.287 53.6232 -1151.15 GPRESSAVG: 39300 589.327 -134.393 123.639 -135.431 525.084 32.6589 122.012 69.0374 -1143.42 ENERGY: 39300 6332.2102 12130.0845 5104.5785 250.0894 -113520.0535 1202.5500 1.2989 0.0000 35260.2681 -53238.9737 308.9285 -88499.2419 -53055.1806 308.8481 -12083.8742 177.6936 454171.3161 -9.6516 -9.6691 SMD 39400 -9.98055 -13.8674 4.86506 0 0 41.3188 PRESSURE: 39400 -11670.6 29.4195 172.413 29.4195 -11598 289.012 171.346 302.214 -13126.5 GPRESSURE: 39400 501.214 90.4961 49.0939 78.3813 458.55 102.346 111.978 80.7867 -1123.26 PRESSAVG: 39400 620.376 -36.6338 214.494 -36.6338 530.392 148.621 210.78 164.982 -1148.1 GPRESSAVG: 39400 625.678 -41.8201 212.354 -23.285 525.523 151.334 206.099 155.733 -1151.06 ENERGY: 39400 6272.4498 12214.3686 5093.8910 247.9975 -113215.5484 986.4016 0.4755 0.0000 35114.0688 -53285.8955 307.6476 -88399.9643 -53106.4364 308.8838 -12131.7096 -54.4975 454218.3756 0.8900 0.0468 SMD 39500 -10.1064 -13.5113 5.32184 0 0 -117.71 PRESSURE: 39500 -11367.3 -321.793 10.1512 -321.793 -11318.3 379.693 8.61005 388.369 -13519.6 GPRESSURE: 39500 778.26 -306.648 -7.68218 -290.85 636.128 387.841 142.353 263.173 -1271.23 PRESSAVG: 39500 776.302 -11.8423 102.867 -11.8423 552.785 -2.52554 102.232 10.3949 -1294.17 GPRESSAVG: 39500 773.541 -14.9606 109.65 -21.3845 556.61 1.8423 115.932 4.61735 -1292.81 ENERGY: 39500 6372.2853 12255.4159 5042.4048 266.5493 -113582.0230 1211.2945 0.4706 0.0000 35253.9031 -53179.6996 308.8728 -88433.6027 -52996.0149 308.1485 -12068.4024 47.7192 454073.5374 11.6379 12.4474 SMD 39600 -9.89952 -13.2897 5.77502 0 0 -275.491 PRESSURE: 39600 -11817.4 -37.8217 132.061 -37.8217 -11493.2 170.693 125.07 187.773 -13369.9 GPRESSURE: 39600 720.784 30.4601 187.6 11.6231 568.203 327.493 183.854 208.784 -1089.49 PRESSAVG: 39600 777.678 -15.3648 138.953 -15.3648 517.072 31.6708 133.889 43.8295 -1223.34 GPRESSAVG: 39600 778.26 -7.90075 143.5 -14.4771 518.989 31.8902 135.075 44.4002 -1226.73 ENERGY: 39600 6417.3293 12099.8104 5081.8608 271.4720 -113665.1960 1297.5920 0.8258 0.0000 35335.5332 -53160.7725 309.5880 -88496.3056 -52974.4102 308.3386 -12226.8189 66.4992 453688.4750 23.8031 23.5064 SMD 39700 -9.94665 -13.1633 5.26643 0 0 -99.1584 PRESSURE: 39700 -11780.7 199.32 186.749 199.32 -11438.7 -24.9227 185.422 -11.0854 -13065.2 GPRESSURE: 39700 640.893 163.634 243.754 -50.1967 770.283 248.005 11.3091 263.283 -1016.08 PRESSAVG: 39700 697.167 -62.8434 82.3991 -62.8434 576.64 68.1384 76.7181 87.7822 -1264.62 GPRESSAVG: 39700 694.11 -69.4239 72.7119 -65.0618 592.256 61.5463 72.7822 94.4903 -1259.64 ENERGY: 39700 6294.8617 12245.0397 5086.3405 246.1859 -113434.6685 1104.8481 0.8428 0.0000 35313.6932 -53142.8567 309.3966 -88456.5498 -52956.2475 308.2905 -12094.8524 131.6971 454050.4636 3.0612 8.9094 SMD 39800 -10.1627 -13.1711 5.27973 0 0 -104.125 PRESSURE: 39800 -11638.8 59.7305 -205.448 59.7305 -12898.3 413.179 -209.184 428.309 -13552.4 GPRESSURE: 39800 328.603 235.8 -13.0128 144.865 -163.765 159.553 -9.91533 319.65 -1476.58 PRESSAVG: 39800 633.211 19.8909 47.6696 19.8909 548.716 36.2521 46.3815 51.7023 -1111.24 GPRESSAVG: 39800 633.301 16.9959 50.8185 19.4283 543.741 42.3491 48.951 39.3894 -1110.27 ENERGY: 39800 6292.1069 12181.7305 5021.3443 249.9481 -113314.4382 1077.9832 1.0381 0.0000 35329.7766 -53160.5106 309.5375 -88490.2872 -52973.7371 309.5254 -12696.5229 -437.2481 455080.2684 23.5612 22.2579 SMD 39900 -10.3831 -13.3128 5.2231 0 0 -84.798 PRESSURE: 39900 -11171.7 -323.336 64.6305 -323.336 -12336.9 -113.13 57.289 -97.2904 -13427.6 GPRESSURE: 39900 751.474 52.0128 43.4831 -42.5412 326.002 -229.18 -209.855 -68.1447 -1098.43 PRESSAVG: 39900 637.135 75.0798 -3.67868 75.0798 431.014 -16.0431 -13.2286 -5.46158 -1122.1 GPRESSAVG: 39900 636.22 85.2306 0.0395819 73.8974 428.722 -25.9421 -13.5403 0.118384 -1128.93 ENERGY: 39900 6299.8410 12343.3657 5053.0848 234.1984 -113506.8414 1191.1172 0.6695 0.0000 35257.3208 -53127.2442 308.9027 -88384.5650 -52941.1719 308.7556 -12312.0690 -6.9859 455477.6837 -17.9834 -21.3298 SMDTITLE: TS CURRENT_POSITION FORCE SMD 40000 -10.3491 -13.2471 5.18974 0 0 -73.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 40000 -11267.4 266.221 220.241 266.221 -11686.6 173.298 218.7 184.874 -12842.1 GPRESSURE: 40000 905.186 74.5574 96.4751 240.386 808.594 -6.11209 23.0767 17.8865 -673.413 PRESSAVG: 40000 752.071 81.9292 12.7189 81.9292 491.408 -21.3769 8.35012 -5.83542 -1197.3 GPRESSAVG: 40000 748.222 79.955 10.5883 83.8008 488.622 -13.9071 12.2574 -7.68614 -1195.88 TIMING: 40000 CPU: 912.197, 0.0228153/step Wall: 912.197, 0.0228153/step, 37.7719 hours remaining, 175.324219 MB of memory 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 6374.2512 12296.5273 5079.3975 251.1740 -113724.9625 1484.8574 0.4988 0.0000 35159.5397 -53078.7166 308.0460 -88238.2563 -52900.7269 308.6424 -11932.0503 346.7889 455025.5144 15.3930 13.6539 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 -10.0583 -13.5528 4.98557 0 0 -2.97786 PRESSURE: 40100 -11493.1 359.1 275.35 359.1 -12141.1 -47.4664 272.682 -33.3734 -13337.4 GPRESSURE: 40100 502.078 268.803 157.059 349.36 267.836 62.755 -47.1893 189.405 -1137.86 PRESSAVG: 40100 658.909 92.2864 94.1053 92.2864 475.081 62.3122 91.3988 77.1294 -1128.08 GPRESSAVG: 40100 663.996 90.8406 90.3916 89.6602 475.118 62.4352 87.8355 82.9742 -1133.79 ENERGY: 40100 6385.0172 12230.4128 5028.0686 261.3941 -113522.5201 1409.5838 1.0260 0.0000 35144.4554 -53062.5622 307.9139 -88207.0176 -52879.6124 309.2578 -12323.8854 -122.6489 454910.7233 1.9714 1.7751 SMD 40200 -9.98118 -13.1994 5.08171 0 0 -36.7238 PRESSURE: 40200 -11224.6 135.356 10.7031 135.356 -11538.9 -322.493 10.0503 -313.37 -12913.9 GPRESSURE: 40200 923.968 226.057 74.8435 239.771 1145.12 61.228 -19.2588 -68.6506 -771.536 PRESSAVG: 40200 646.302 169.716 77.6822 169.716 452.664 34.2845 72.7375 40.5209 -1203.95 GPRESSAVG: 40200 650.972 179.574 73.6291 175.885 445.439 38.2941 78.2853 39.5561 -1194.96 ENERGY: 40200 6303.0989 12220.6308 5122.6185 229.8467 -113445.8108 1292.0274 0.6377 0.0000 35190.9737 -53085.9771 308.3214 -88276.9508 -52899.7901 308.9586 -11892.4648 432.5158 453976.6167 -34.9938 -32.8508 LDB: ============= START OF LOAD BALANCING ============== 925.455 LDB: ============== END OF LOAD BALANCING =============== 925.455 SMD 40300 -9.73044 -12.8286 5.49142 0 0 -179.403 PRESSURE: 40300 -11812.7 167.788 -34.5927 167.788 -12353.6 -236.155 -36.2139 -225.488 -14042.3 GPRESSURE: 40300 243.764 202.997 47.9742 178.155 30.4509 79.3537 64.5341 177.408 -1750.51 PRESSAVG: 40300 526.674 176.427 173.958 176.427 600.084 7.97191 171.472 20.2851 -1146.17 GPRESSAVG: 40300 531.577 166.822 189.419 170.055 609.289 1.97517 175.332 18.0398 -1153.44 ENERGY: 40300 6296.2287 12204.3102 5112.2677 246.0234 -113274.8510 1090.5774 1.2351 0.0000 35292.6146 -53031.5940 309.2119 -88324.2085 -52844.5639 308.7773 -12736.1770 -492.0988 454441.5793 -6.4718 -4.1926 LDB: ============= START OF LOAD BALANCING ============== 927.71 LDB: TIME 927.71 LOAD: AVG 1.5495 MAX 1.65622 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27151 LDB: TIME 927.711 LOAD: AVG 1.5495 MAX 1.62646 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27151 LDB: ============== END OF LOAD BALANCING =============== 927.713 SMD 40400 -9.63671 -12.3312 5.3805 0 0 -141.217 PRESSURE: 40400 -12025.8 215.298 -23.4175 215.298 -11834.9 -91.5359 -24.9822 -68.8372 -13484.1 GPRESSURE: 40400 344.497 121.552 -96.475 84.8991 656.588 -8.2462 -117.796 -69.3986 -1419.96 PRESSAVG: 40400 575.634 135.978 60.9951 135.978 562.005 -56.7107 59.4035 -35.5286 -1111.59 GPRESSAVG: 40400 572.19 130.641 55.6849 148.755 566.605 -56.1114 50.7663 -33.5697 -1118.38 ENERGY: 40400 6395.3583 12232.8541 5124.5761 252.3963 -113528.7979 1216.7598 1.3896 0.0000 35189.6045 -53115.8592 308.3094 -88305.4637 -52934.9562 309.0410 -12448.2552 -139.6266 453850.0472 8.6844 6.8038 SMD 40500 -9.72133 -12.5448 5.43317 0 0 -159.86 PRESSURE: 40500 -11668.1 -56.0405 226.37 -56.0405 -12044.9 143.093 235.575 168.332 -12910.8 GPRESSURE: 40500 866.638 225.721 340.74 65.3963 585.794 191.188 153.23 208.876 -911.304 PRESSAVG: 40500 563.664 14.565 135.353 14.565 611.792 -68.0499 136.816 -43.1763 -1133.02 GPRESSAVG: 40500 565.437 24.7873 132.136 4.54148 600.368 -75.7187 135.612 -37.2589 -1127.98 ENERGY: 40500 6289.3062 12387.9555 5051.5947 245.9235 -113414.8708 1229.2175 1.6293 0.0000 35093.9726 -53115.2714 307.4716 -88209.2440 -52927.1534 308.7274 -12207.9439 180.3762 454114.6034 14.1467 12.6082 SMD 40600 -9.85563 -12.9867 4.8962 0 0 26.3325 PRESSURE: 40600 -11335.9 482.872 130.166 482.872 -11773.7 -183.313 135 -165.799 -13049.6 GPRESSURE: 40600 1132.47 512.499 103.801 400.956 585.659 -102.328 169.919 60.6009 -951.477 PRESSAVG: 40600 614.851 112.991 190.567 112.991 456.943 15.7296 197.013 39.9958 -1178.97 GPRESSAVG: 40600 614.342 94.1768 190.859 125.978 449.551 30.8407 196.577 23.7056 -1178.72 ENERGY: 40600 6376.5031 12301.3621 5133.5742 258.5933 -113740.0549 1333.0426 1.1906 0.0000 35168.1264 -53167.6627 308.1213 -88335.7891 -52980.7012 308.9567 -12053.0884 255.5496 453689.8195 -35.7262 -38.2754 SMD 40700 -10.1876 -13.1485 5.17718 0 0 -71.6275 PRESSURE: 40700 -11550 100.09 -149.501 100.09 -11736.4 16.3448 -139.438 26.6568 -13335 GPRESSURE: 40700 855.965 74.0065 -158.302 -64.6131 461.867 -141.689 -230.954 3.90131 -1246.01 PRESSAVG: 40700 610.7 23.3015 51.6084 23.3015 648.123 67.9023 58.0839 82.4171 -1189.35 GPRESSAVG: 40700 598.33 38.3397 52.2749 8.45611 662.183 62.7066 61.2561 87.7741 -1192.35 ENERGY: 40700 6306.7241 12261.9945 5070.9489 253.8750 -113739.2192 1232.4181 0.7897 0.0000 35356.8455 -53255.6235 309.7747 -88612.4690 -53066.2337 308.9125 -12207.1181 23.9399 453873.8408 23.1565 22.7196 SMD 40800 -10.0606 -12.939 4.97842 0 0 -2.92496 PRESSURE: 40800 -12321 -49.0543 170.633 -49.0543 -12003.8 67.2599 179.96 73.879 -13912.8 GPRESSURE: 40800 68.9049 -72.3116 -20.8241 -208.045 -60.9775 -25.9682 -135.399 -37.8663 -1731.21 PRESSAVG: 40800 655.578 31.0454 113.559 31.0454 539.79 23.0897 122.329 28.6328 -1142.82 GPRESSAVG: 40800 659.141 34.0199 125.577 36.4094 541.07 19.2651 116.857 26.1175 -1143.66 ENERGY: 40800 6473.7379 12198.6250 5085.6278 267.0926 -113333.7379 1025.5375 0.6639 0.0000 35107.9813 -53174.4719 307.5943 -88282.4532 -52996.3184 308.6291 -12745.8536 -574.4276 455183.0521 17.5156 18.8514 SMD 40900 -9.72767 -13.1865 5.17643 0 0 -72.0613 PRESSURE: 40900 -10633.8 -43.2872 -28.8267 -43.2872 -11223.2 -155.656 -14.6437 -143.268 -12789.4 GPRESSURE: 40900 1233.69 -75.3249 -49.4467 -64.1218 804.489 -200.421 -142.777 -187.497 -750.157 PRESSAVG: 40900 607.132 -41.0117 40.0184 -41.0117 518.827 -28.1341 51.1066 -17.771 -1124.16 GPRESSAVG: 40900 612.072 -42.4286 15.4755 -45.4149 511.738 -30.998 57.9053 -13.5459 -1114.21 ENERGY: 40900 6371.5232 12140.1228 5166.8897 255.1013 -113599.8066 1420.4978 1.4740 0.0000 35084.8530 -53159.3448 307.3917 -88244.1978 -52971.7447 309.1547 -11548.8236 429.3404 454057.6185 0.6005 3.1992 SMD 41000 -9.88023 -13.4457 5.19364 0 0 -78.3856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 41000 -11022 -88.777 136.884 -88.777 -11829.2 36.8294 144.793 50.6451 -13143.9 GPRESSURE: 41000 900.707 -29.6168 242.079 110.148 677.06 83.846 44.542 63.087 -1348.03 PRESSAVG: 41000 538.597 48.8604 90.0327 48.8604 503.13 -114.178 101.972 -101.499 -1052.05 GPRESSAVG: 41000 536.08 51.3263 104.419 54.8669 513.578 -109.314 90.9157 -94.8627 -1053.03 TIMING: 41000 CPU: 934.906, 0.0227094/step Wall: 934.906, 0.0227094/step, 37.5903 hours remaining, 175.324219 MB of memory 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 6317.8671 12363.3898 5117.6137 253.1510 -113537.8116 1212.6131 0.6888 0.0000 35206.3287 -53066.1594 308.4560 -88272.4881 -52883.2305 309.1639 -11998.3849 76.5777 454559.7398 -3.4425 -1.1247 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 -9.48242 -13.3565 5.0845 0 0 -40.818 PRESSURE: 41100 -11897.7 -184.328 -179.643 -184.328 -12150.6 107.238 -164.642 118.884 -13288.5 GPRESSURE: 41100 376.177 -18.8627 34.3539 -91.1757 310.283 -8.75466 -36.1077 170.432 -1364.81 PRESSAVG: 41100 586.905 -85.834 -35.3272 -85.834 590.762 -49.9178 -26.299 -38.4936 -1168.09 GPRESSAVG: 41100 590.83 -90.315 -42.5024 -85.5734 585.734 -42.7387 -12.9019 -38.6693 -1174.76 ENERGY: 41100 6338.5877 12236.0565 5144.7145 239.6780 -113294.8182 998.2556 1.6761 0.0000 35234.0275 -53101.8224 308.6986 -88335.8499 -52915.6995 308.7780 -12445.5944 -226.1166 455572.5629 3.1936 0.6011 SMD 41200 -9.44223 -13.0393 5.37369 0 0 -141.628 PRESSURE: 41200 -11174.8 -192.749 -354.068 -192.749 -11705.7 86.6807 -343.81 98.0111 -13256.5 GPRESSURE: 41200 1117.2 0.416816 -67.5072 -235.674 712.923 102.607 -114.936 194.119 -1082.93 PRESSAVG: 41200 603.778 -174.322 -29.7953 -174.322 377.256 17.0593 -17.3024 31.2856 -1043.24 GPRESSAVG: 41200 600.284 -165.18 -29.4224 -173.47 377.912 24.1025 -13.2077 26.5109 -1042.75 ENERGY: 41200 6339.5983 12209.3618 5084.5200 259.0187 -113702.6153 1405.7028 1.1710 0.0000 35272.7870 -53130.4558 309.0382 -88403.2428 -52942.4755 308.8988 -12045.6746 249.0631 454056.8287 -20.7350 -21.5188 SMD 41300 -9.33361 -13.0739 5.19392 0 0 -79.5251 PRESSURE: 41300 -11739.7 -482.612 71.0003 -482.612 -11305.3 -28.9904 75.0317 -14.6745 -13371.6 GPRESSURE: 41300 694.647 -195.589 43.2577 -175.323 843.91 -93.324 118.07 -87.8255 -1126.38 PRESSAVG: 41300 718.205 -80.5992 39.8252 -80.5992 446.24 -49.3039 46.7763 -34.2222 -1158.8 GPRESSAVG: 41300 729.626 -86.5445 45.8189 -86.2364 444.876 -54.1698 33.8045 -47.8973 -1162.64 ENERGY: 41300 6391.2866 12189.7171 5097.6687 251.3316 -113757.2672 1432.8628 1.1404 0.0000 35374.0739 -53019.1861 309.9256 -88393.2600 -52836.9042 309.0588 -12138.8327 137.3931 454609.5940 1.8826 3.9551 SMD 41400 -9.44013 -13.3765 5.41526 0 0 -156.764 PRESSURE: 41400 -11766 -314.446 69.17 -314.446 -12632.5 -86.4893 71.2919 -71.91 -13522.3 GPRESSURE: 41400 512.595 -31.7079 195.751 -183.708 21.0401 -174.463 131.723 -54.1455 -1260.27 PRESSAVG: 41400 591.751 -112.033 46.7724 -112.033 552.81 -21.957 49.7907 -5.37962 -1130.02 GPRESSAVG: 41400 584.839 -112.65 59.5618 -104.652 561.334 -29.2039 35.2481 11.9806 -1123.47 ENERGY: 41400 6466.9820 12311.0400 5058.1110 225.0267 -113549.7393 1189.5049 0.7098 0.0000 35308.1280 -52990.2369 309.3479 -88298.3649 -52813.4298 310.5461 -12640.2824 -242.2110 455118.2544 4.8479 7.5690 SMD 41500 -9.74192 -13.9348 4.88941 0 0 25.5662 PRESSURE: 41500 -10796.3 80.2727 24.3353 80.2727 -11989.3 225.738 24.7524 239.957 -13410.6 GPRESSURE: 41500 1295.55 141.029 -74.388 213.931 722.439 -98.5491 -219.268 95.1234 -919.905 PRESSAVG: 41500 694.44 4.2618 107.664 4.2618 484.912 59.5724 108.995 73.1268 -1114.84 GPRESSAVG: 41500 689.338 -2.44344 90.8843 -2.1305 479.548 67.6311 132.222 68.9984 -1112.26 ENERGY: 41500 6438.7264 12170.6181 5161.1007 248.6443 -113752.4962 1506.0097 0.6368 0.0000 35189.5555 -53037.2047 308.3090 -88226.7602 -52856.9627 310.0628 -12065.4009 366.0294 454531.2148 21.5035 18.8763 SMD 41600 -9.94837 -14.2861 5.21787 0 0 -88.887 PRESSURE: 41600 -11542.8 -44.3492 476.11 -44.3492 -11693.4 413.143 482.663 423.953 -13615.6 GPRESSURE: 41600 730.009 55.5566 486.701 -48.4838 502.004 223.634 411.287 76.4388 -1375.9 PRESSAVG: 41600 657.206 19.3026 141.335 19.3026 403.158 132.499 144.378 141.324 -1091.19 GPRESSAVG: 41600 652.066 33.5104 143.75 13.2386 400.054 120.194 133.821 136.631 -1091.68 ENERGY: 41600 6348.7801 12238.3495 5070.0433 237.3423 -113540.8113 1305.1100 0.4611 0.0000 35287.6505 -53053.0746 309.1684 -88340.7251 -52865.3788 308.9147 -12283.9473 -47.9626 454596.9342 -10.2753 -13.1883 SMD 41700 -10.1606 -13.9089 5.45702 0 0 -172.315 PRESSURE: 41700 -11304.6 -95.9544 261.667 -95.9544 -11460.1 232.705 270.376 240.649 -12977.4 GPRESSURE: 41700 932.42 -171.234 245.306 113.542 951.954 70.8947 277.826 -34.2758 -771.508 PRESSAVG: 41700 586.521 7.69839 157.44 7.69839 528.711 67.2413 165.464 77.1038 -1104.25 GPRESSAVG: 41700 593.85 2.24196 158.874 8.96514 525.611 73.9909 170.847 74.6504 -1110.94 ENERGY: 41700 6354.0977 12059.4300 5049.3552 236.6857 -113898.1090 1701.5487 0.8583 0.0000 35406.8129 -53089.3204 310.2125 -88496.1333 -52900.3267 309.3938 -11914.0528 370.9555 454714.8331 3.6601 2.8391 SMD 41800 -10.1977 -13.584 5.14371 0 0 -63.8189 PRESSURE: 41800 -12040.3 172.597 121.911 172.597 -11312.5 -110.611 126.355 -103.804 -13072.6 GPRESSURE: 41800 549.951 192.092 206.619 108.346 950.327 -110.104 418.441 17.7859 -931.102 PRESSAVG: 41800 457.741 -10.3774 174.69 -10.3774 569.639 74.8901 182.345 80.6921 -1090.85 GPRESSAVG: 41800 463.146 -20.4372 181.339 -8.41269 568.166 75.5114 183.548 87.2362 -1102.01 ENERGY: 41800 6325.7485 12225.2418 5080.2132 239.8259 -113707.7991 1493.2647 0.2074 0.0000 35205.3948 -53137.9028 308.4478 -88343.2976 -52950.5973 309.2522 -12141.7985 189.7256 455174.1193 -21.1578 -23.5663 SMD 41900 -9.52332 -13.7735 5.28264 0 0 -112.43 PRESSURE: 41900 -11838.5 369.076 329.643 369.076 -11465.7 -103.23 334.186 -98.3494 -13524.6 GPRESSURE: 41900 560.078 42.8288 137.786 2.91508 608.871 -1.70773 464.139 -0.250829 -1263.14 PRESSAVG: 41900 499.018 -11.7735 102.899 -11.7735 707.039 43.5586 110.544 48.3267 -1174.44 GPRESSAVG: 41900 498.106 -7.96555 83.5441 -12.3428 699.719 39.2494 116.251 51.556 -1156.91 ENERGY: 41900 6397.6511 12330.5778 5081.3419 252.8671 -113695.4660 1383.1448 0.4680 0.0000 34997.5134 -53251.9018 306.6264 -88249.4151 -53073.4659 308.4921 -12276.2566 -31.3982 455469.7891 10.5386 13.6383 SMD 42000 -9.567 -13.1933 5.77522 0 0 -283.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 42000 -11524.5 109.916 -209.207 109.916 -11879.7 71.7394 -206.573 80.4014 -13436 GPRESSURE: 42000 552.12 43.1299 -144.922 -134.332 255.443 -28.6935 -5.89837 222.419 -1371.69 PRESSAVG: 42000 576.521 -28.5291 52.3101 -28.5291 553.689 34.126 54.6402 41.8579 -1096.41 GPRESSAVG: 42000 574.01 -29.4676 72.0027 -29.1612 562.753 38.6002 45.6914 32.3546 -1098.81 TIMING: 42000 CPU: 957.695, 0.0227886/step Wall: 957.695, 0.0227886/step, 37.7151 hours remaining, 175.324219 MB of memory 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 6286.4751 12217.2033 5127.1218 263.2762 -113489.3002 1179.4631 0.6580 0.0000 35192.5712 -53222.5313 308.3354 -88415.1025 -53030.5813 307.5984 -12280.0543 -188.0430 456262.3593 11.2671 12.6526 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 -9.00734 -12.9889 5.90481 0 0 -329.264 PRESSURE: 42100 -11471.7 93.5044 118.619 93.5044 -11777.8 235.382 115.002 247.816 -13622.7 GPRESSURE: 42100 600.609 -43.658 156.254 8.88028 307.708 87.7034 140.694 120.767 -1256.49 PRESSAVG: 42100 646.733 -44.4875 54.7681 -44.4875 567.678 21.6834 54.183 33.0747 -1216.98 GPRESSAVG: 42100 638.425 -44.1195 55.7223 -29.7911 566.634 17.463 70.3773 35.8309 -1201.75 ENERGY: 42100 6393.0445 12124.9190 5032.4540 248.3972 -113519.9997 1202.8437 0.3224 0.0000 35290.8322 -53227.1867 309.1963 -88518.0188 -53037.2978 308.1610 -12290.7349 -116.0565 455660.8036 -0.8578 1.1039 SMD 42200 -8.72583 -12.6467 4.96675 0 0 -3.73575 PRESSURE: 42200 -11169.9 187.439 29.8945 187.439 -11485.1 169.398 28.86 174.048 -13075.6 GPRESSURE: 42200 1061.07 -40.7386 -100.458 -86.9966 607.026 57.2302 46.5276 25.9944 -768.898 PRESSAVG: 42200 668.947 -7.05924 219.067 -7.05924 556.291 100.846 218.205 109.591 -1224.47 GPRESSAVG: 42200 676.832 -0.113717 207.924 -14.8276 556.264 110.916 204.272 101.241 -1230.62 ENERGY: 42200 6467.5826 12150.0310 5074.1595 257.0579 -113914.2489 1563.5363 0.4894 0.0000 35278.4719 -53122.9203 309.0880 -88401.3923 -52943.1132 309.0658 -11910.1706 299.7330 454467.8908 0.2543 0.8238 SMD 42300 -9.44917 -13.0381 5.13323 0 0 -61.9161 PRESSURE: 42300 -11432.9 -234.434 -35.3351 -234.434 -11867.5 358.46 -36.7091 373.079 -13120.7 GPRESSURE: 42300 551.697 -368.758 -14.808 -409.582 364.7 213.648 160.886 275.466 -1078.3 PRESSAVG: 42300 619.423 -49.0829 138.888 -49.0829 468.894 68.3855 136.704 80.502 -989.27 GPRESSAVG: 42300 613.621 -53.9964 141.555 -51.0581 466.944 54.1462 132.282 85.7207 -992.458 ENERGY: 42300 6296.9348 12269.9924 5106.4790 242.6559 -113383.4294 1048.0156 1.0510 0.0000 35295.3853 -53122.9154 309.2362 -88418.3006 -52937.2613 308.9312 -12140.3720 -53.9684 455302.4356 33.0155 29.3688 SMD 42400 -10.5063 -13.1043 5.86474 0 0 -316.386 PRESSURE: 42400 -11915.1 275.648 265.129 275.648 -11770.9 121.344 270.873 141.206 -13478.9 GPRESSURE: 42400 496.832 178.094 51.2362 148.898 711.515 170.448 159.592 -82.7664 -1130.24 PRESSAVG: 42400 552.864 -88.3482 135.707 -88.3482 455.882 103.172 139.527 118.592 -1038.69 GPRESSAVG: 42400 557.174 -83.0941 129.707 -93.4376 459.312 107.135 152.09 116.813 -1042.01 ENERGY: 42400 6580.0295 12280.1272 5115.6875 231.7647 -113815.8554 1378.0790 1.2265 0.0000 34930.7344 -53298.2067 306.0414 -88228.9411 -53126.3188 308.8807 -12388.2956 26.0360 455088.6627 -9.9825 -8.5081 SMD 42500 -11.025 -13.1365 5.83812 0 0 -307.486 PRESSURE: 42500 -11611.6 -10.5332 751.719 -10.5332 -11683.8 245.555 760.12 264.495 -13592.3 GPRESSURE: 42500 461.089 10.6686 355.763 -37.8737 533.954 215.225 372.637 196.122 -1326.5 PRESSAVG: 42500 585.677 -75.7045 167.1 -75.7045 485.236 183.622 173.633 202.27 -992.361 GPRESSAVG: 42500 581.874 -80.633 170.076 -70.5131 483.198 177.396 168.612 196.842 -988.849 ENERGY: 42500 6489.8164 12303.2970 5024.3086 243.2920 -113492.7707 1126.1474 2.0609 0.0000 35080.3961 -53223.4524 307.3526 -88303.8485 -53041.5649 308.1077 -12295.8933 -110.4870 455997.5731 26.1843 25.4075 SMD 42600 -10.5703 -13.5035 5.11667 0 0 -57.2047 PRESSURE: 42600 -11425.2 224.422 319.72 224.422 -11840.9 209.365 324.393 226.75 -12923.1 GPRESSURE: 42600 581.567 199.762 260.618 51.0991 456.763 123.648 315.135 -18.2207 -1057.95 PRESSAVG: 42600 658.312 63.1102 126.985 63.1102 499.325 38.7083 131.542 57.462 -1085.69 GPRESSAVG: 42600 651.896 54.5056 132.744 70.2901 504.221 50.323 125.408 66.5374 -1092.34 ENERGY: 42600 6326.4272 12284.4326 5091.9430 261.8454 -113335.8851 1113.0851 1.3692 0.0000 35065.0346 -53191.7480 307.2180 -88256.7826 -53004.3040 309.3824 -12063.0548 -6.5402 455887.6304 23.9828 21.2579 SMD 42700 -10.3091 -13.7177 4.96656 0 0 -5.40617 PRESSURE: 42700 -11341 -41.739 75.6812 -41.739 -12215 112.274 77.8603 112.63 -13647.5 GPRESSURE: 42700 685.054 -145.034 66.7873 36.0187 334.257 -57.3726 102.674 -154.37 -1445.37 PRESSAVG: 42700 597.866 -33.7034 101.29 -33.7034 382.447 132.937 104.401 138.273 -995.582 GPRESSAVG: 42700 607.941 -23.8301 101.682 -35.165 386.388 126.516 114.817 132.003 -994.896 ENERGY: 42700 6406.4453 12224.4998 5081.0754 265.0585 -113605.3803 1264.1516 0.4845 0.0000 35185.7352 -53177.9301 308.2755 -88363.6652 -52986.5035 308.1333 -12401.1782 -142.0190 456162.3657 -5.0895 -0.1893 SMD 42800 -10.5948 -13.3576 5.2272 0 0 -96.2966 PRESSURE: 42800 -11166.4 297.504 340.048 297.504 -12278.1 71.4361 345.804 66.3962 -12926.9 GPRESSURE: 42800 699.423 49.9324 294.823 122.793 357.584 60.264 176.717 -8.24321 -740.247 PRESSAVG: 42800 670.232 -19.8577 -22.969 -19.8577 421.609 85.776 -18.4849 86.6351 -1238.36 GPRESSAVG: 42800 668.373 -20.0324 -23.146 -27.488 424.241 96.1934 -26.2599 95.1187 -1233.76 ENERGY: 42800 6430.9393 12213.6419 5135.3107 247.7804 -113704.2731 1361.0991 0.3404 0.0000 35241.6589 -53073.5023 308.7655 -88315.1612 -52889.0939 308.9387 -12123.7944 105.5865 456164.3092 -48.8409 -47.0476 SMD 42900 -10.4272 -12.9775 5.1976 0 0 -86.3614 PRESSURE: 42900 -11626.3 -61.3374 -83.4122 -61.3374 -11378.2 245.92 -77.5342 238.955 -13240.8 GPRESSURE: 42900 515.097 -135.623 -84.6618 -273.348 666.183 14.7068 -67.2713 47.0841 -1098.4 PRESSAVG: 42900 647.378 -108 5.61183 -108 537.987 136.327 11.7167 132.904 -1130.58 GPRESSAVG: 42900 649.332 -117.452 8.69579 -108.728 525.423 132.872 25.0626 122.652 -1131.87 ENERGY: 42900 6277.7356 12216.7764 5076.5444 257.2842 -113506.1361 1129.4806 0.3145 0.0000 35459.0655 -53088.9348 310.6703 -88548.0002 -52892.7365 309.0947 -12081.7680 27.6272 456640.2470 18.2626 14.2937 SMD 43000 -10.3373 -12.6388 5.21515 0 0 -92.8053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 43000 -11644.4 -225.734 -268.462 -225.734 -10859.1 223.045 -256.143 224.083 -12754.2 GPRESSURE: 43000 604.062 -53.7438 -282.104 -12.8667 1117.11 206.651 -92.1889 57.1961 -831.412 PRESSAVG: 43000 585.713 -13.4548 -43.3135 -13.4548 611.03 35.2833 -34.616 33.1671 -1232.89 GPRESSAVG: 43000 588.613 -11.4959 -51.7079 7.25684 612.205 39.3252 -43.9701 44.6293 -1241.71 TIMING: 43000 CPU: 980.595, 0.0229003/step Wall: 980.595, 0.0229003/step, 37.8936 hours remaining, 175.324219 MB of memory 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 6349.4367 12285.8895 5120.4049 274.0632 -113585.9975 1437.8861 0.6980 0.0000 35141.6797 -52975.9393 307.8895 -88117.6191 -52790.9791 309.0860 -11752.5744 296.5870 456278.9159 -12.0484 -13.6294 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 -10.3209 -12.4632 5.49063 0 0 -188.854 PRESSURE: 43100 -11774.4 -176.989 -44.9288 -176.989 -11404 -209.496 -26.9615 -215.247 -13438.2 GPRESSURE: 43100 510.585 -128.815 6.07209 -100.457 453.049 -238.094 17.7035 -84.9592 -1352.52 PRESSAVG: 43100 537.755 -118.027 8.22586 -118.027 611.726 -2.49444 24.0914 -4.57853 -1121.13 GPRESSAVG: 43100 524.692 -111.479 17.8359 -128.149 610.815 -13.0436 27.7354 6.81086 -1107.27 ENERGY: 43100 6405.8746 12231.0965 5110.9427 251.1456 -113059.3269 1160.7432 1.6787 0.0000 34960.7886 -52937.0570 306.3047 -87897.8456 -52754.8771 309.4907 -12205.5491 -129.6285 457392.2808 9.4486 9.4139 SMD 43200 -10.0736 -12.5842 5.42136 0 0 -165.137 PRESSURE: 43200 -11306 -93.9263 -298.604 -93.9263 -11135.5 -153.29 -281.128 -151.283 -13749.2 GPRESSURE: 43200 857.631 -38.7085 -106.049 -53.7679 778.918 -69.2819 -1.13035 36.7053 -1622.86 PRESSAVG: 43200 649.942 -51.5985 -23.9648 -51.5985 539.108 72.5513 -6.49111 70.7067 -1262.36 GPRESSAVG: 43200 658.494 -55.8982 -26.7614 -51.8654 543.606 85.4211 -1.73733 56.0113 -1265.28 ENERGY: 43200 6409.3179 12395.3287 5055.1123 245.9688 -113542.2590 1356.9597 1.2372 0.0000 35170.3892 -52907.9451 308.1411 -88078.3343 -52725.3755 309.0801 -12063.5672 4.5635 456794.0866 -24.4351 -21.0606 SMD 43300 -9.6193 -12.6345 4.94694 0 0 -0.673378 PRESSURE: 43300 -11460.6 80.337 276.756 80.337 -11159.1 68.2313 292.864 72.1899 -13317.4 GPRESSURE: 43300 744.728 96.9909 151.195 156.601 650.824 31.2739 186.496 -94.9874 -1203.62 PRESSAVG: 43300 592.955 30.3302 67.0974 30.3302 627.458 28.3941 85.7274 30.9795 -1216.01 GPRESSAVG: 43300 592.725 29.2476 65.0168 38.9574 622.148 17.1121 87.4773 35.3756 -1210.16 ENERGY: 43300 6407.4519 12280.8159 5090.7301 261.7272 -113280.2668 1170.6222 1.1134 0.0000 35124.1497 -52943.6564 307.7360 -88067.8061 -52757.1818 309.4004 -11979.0319 63.9768 456042.1297 1.4681 1.5700 SMD 43400 -9.31804 -12.639 4.98994 0 0 -15.9601 PRESSURE: 43400 -11241.4 -547.578 211.991 -547.578 -11929.3 41.7966 225.801 47.1156 -13183.8 GPRESSURE: 43400 841.47 -440.031 373.498 -347.841 500.041 -59.8579 320.076 -162.609 -1031.57 PRESSAVG: 43400 587.991 -67.8009 97.2562 -67.8009 534.861 16.8141 112.854 20.9907 -1136.61 GPRESSAVG: 43400 580.094 -51.7398 91.467 -78.9984 543.48 8.43518 98.1159 27.9885 -1138.23 ENERGY: 43400 6442.6829 12383.5356 5063.8158 237.0722 -113289.4825 1017.2363 1.5444 0.0000 35175.0664 -52968.5289 308.1821 -88143.5953 -52787.6476 309.5104 -12118.1805 103.3148 455616.6344 -4.5858 -4.8855 SMD 43500 -9.48721 -11.9679 5.1596 0 0 -75.2475 PRESSURE: 43500 -11039.1 18.8306 -129.503 18.8306 -11733.3 104.503 -112.925 114.561 -13100.5 GPRESSURE: 43500 860.33 153.521 131.495 -12.383 373.805 145.008 203.091 127.443 -949.217 PRESSAVG: 43500 580.441 -12.6636 1.6366 -12.6636 492.041 -32.9158 16.1885 -25.6659 -971.412 GPRESSAVG: 43500 585.332 -21.8948 7.66899 -18.0629 494.663 -16.9345 15.169 -33.5332 -972.816 ENERGY: 43500 6393.5467 12336.4243 5102.3235 237.4862 -113283.9124 1222.5901 3.5296 0.0000 34957.5613 -53030.4507 306.2764 -87988.0121 -52847.3771 309.1061 -11957.6455 94.9727 454898.8687 33.6901 35.7265 SMD 43600 -9.87093 -11.7767 5.52614 0 0 -202.928 PRESSURE: 43600 -11963.8 -18.419 -109.952 -18.419 -11226.3 -106.758 -96.5295 -104.728 -13203.7 GPRESSURE: 43600 222.957 -51.6711 -11.3782 -131.594 744.974 -149.206 -175.229 -54.2351 -1022.77 PRESSAVG: 43600 509.238 -144.455 -1.87416 -144.455 523.606 38.1351 13.9589 45.12 -1059.88 GPRESSAVG: 43600 509.288 -140.748 -11.2708 -144.07 517.632 31.4445 15.9111 53.7971 -1060.5 ENERGY: 43600 6349.3624 12230.2373 5082.7538 226.3874 -113512.2472 1291.0492 3.3436 0.0000 35394.5529 -52934.5606 310.1051 -88329.1135 -52750.9506 309.0413 -12131.2824 -18.2786 454561.4329 -9.0104 -11.1919 SMD 43700 -10.4467 -11.9866 5.38172 0 0 -153.106 PRESSURE: 43700 -11469.5 79.6506 79.004 79.6506 -11499.8 111.505 93.9534 109.589 -12638 GPRESSURE: 43700 720.986 48.1136 290.961 65.0945 841.605 -110.287 148.87 -155.593 -761.319 PRESSAVG: 43700 576.971 -8.90205 15.1065 -8.90205 465.557 123.632 29.5543 121.606 -1067.42 GPRESSAVG: 43700 583.133 -18.8087 22.2684 0.461565 467.706 120.517 37.08 115.758 -1070.64 ENERGY: 43700 6308.4599 12221.4826 5069.4061 268.8639 -113505.3776 1377.8619 2.1471 0.0000 35362.2316 -52894.9245 309.8219 -88257.1561 -52706.7561 309.5672 -11869.0773 267.0908 455312.5764 -8.2970 -6.5987 SMD 43800 -10.4629 -12.7341 5.21194 0 0 -94.4721 PRESSURE: 43800 -12024.3 -169.595 77.2608 -169.595 -12249.9 196.183 94.0658 199.326 -13430.3 GPRESSURE: 43800 214.018 110.724 292.051 90.2839 76.9264 222.554 178.255 -12.393 -1244.44 PRESSAVG: 43800 561.506 -109.098 -19.9835 -109.098 425.463 59.9553 -2.20096 60.4695 -1036.43 GPRESSAVG: 43800 561.128 -103.998 -13.3093 -109.709 425.064 55.5028 -7.53777 56.8842 -1041.33 ENERGY: 43800 6447.9979 12185.7420 5055.8293 237.4709 -113209.9037 1163.4020 2.2306 0.0000 35123.3661 -52993.8649 307.7291 -88117.2309 -52810.6738 309.6221 -12568.1750 -317.8331 456305.0355 -16.4858 -18.3787 SMD 43900 -10.7718 -13.5034 5.35046 0 0 -142.939 PRESSURE: 43900 -12417.5 -352.156 338.296 -352.156 -12228 333.552 354.6 331.697 -13493.3 GPRESSURE: 43900 36.4717 -211.082 173.307 -177.25 145.394 153.11 150.801 274.165 -1300.14 PRESSAVG: 43900 593.231 -53.4988 18.2565 -53.4988 455.243 -41.7544 34.959 -44.3018 -1111.3 GPRESSAVG: 43900 593.236 -59.7901 9.23307 -50.891 446.443 -33.805 36.5694 -42.5176 -1105.68 ENERGY: 43900 6381.5601 12200.0196 5046.7545 244.3020 -113275.6316 1008.3434 3.0478 0.0000 35361.5865 -53030.0178 309.8162 -88391.6043 -52843.6183 309.9186 -12712.9069 -372.7570 456926.4015 -20.9424 -21.9996 SMD 44000 -11.0313 -13.2638 5.44765 0 0 -177.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 44000 -12052.3 142.309 210.321 142.309 -11955.7 -115.882 223.863 -106.812 -13032 GPRESSURE: 44000 190.904 182.511 71.1681 159.891 515.544 -361.984 134.202 -79.2998 -1060.11 PRESSAVG: 44000 656.143 -33.49 16.1951 -33.49 557.984 -51.9709 29.3085 -47.1238 -1095.63 GPRESSAVG: 44000 646.296 -24.5892 9.14506 -46.9559 569.116 -50.359 35.5253 -48.205 -1093.63 TIMING: 44000 CPU: 1003.39, 0.0227926/step Wall: 1003.39, 0.0227926/step, 37.7091 hours remaining, 175.324219 MB of memory 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 6451.3907 12100.7701 5114.2031 267.3083 -113382.0644 1298.5812 2.0020 0.0000 35135.0775 -53012.7315 307.8317 -88147.8090 -52825.3991 309.3118 -12346.6631 -117.8869 455860.6556 39.4997 40.5927 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 -10.927 -12.8503 5.64958 0 0 -247.547 PRESSURE: 44100 -11631.1 105.079 -249.81 105.079 -11540.6 -116.347 -238.546 -98.4935 -13126.1 GPRESSURE: 44100 585.987 -55.3683 -18.816 13.41 480.05 -54.143 -20.114 -53.2142 -1243.58 PRESSAVG: 44100 581.734 0.0895127 -24.196 0.0895127 561.124 20.4592 -10.6885 35.1028 -1186.45 GPRESSAVG: 44100 589.522 0.996266 -10.116 3.94866 558.469 15.5683 -12.3292 41.6403 -1189.08 ENERGY: 44100 6343.2444 12232.7431 5023.4608 250.4764 -113299.1335 1154.1811 1.5131 0.0000 35271.7466 -53021.7680 309.0291 -88293.5146 -52837.8628 309.0625 -12099.2629 -59.1825 456615.0065 -14.5298 -13.6947 SMD 44200 -10.422 -13.0772 5.34941 0 0 -143.615 PRESSURE: 44200 -12067.9 -148.426 170.758 -148.426 -12152 260.87 180.704 275.884 -13901.4 GPRESSURE: 44200 186.764 -147.846 257.454 -264.345 -99.7734 221.228 215.856 118.554 -1686.22 PRESSAVG: 44200 593.114 -48.9237 20.4358 -48.9237 564.825 102.777 29.1621 119.656 -1157.32 GPRESSAVG: 44200 594.955 -52.3744 16.9892 -43.4467 562.446 104.847 27.3317 124.372 -1156.63 ENERGY: 44200 6516.9845 12260.3705 5067.9586 250.5790 -113075.6080 905.8582 1.0818 0.0000 35155.5820 -52917.1934 308.0113 -88072.7755 -52738.6410 309.2102 -12707.1113 -533.0779 457488.4948 0.2055 0.2570 LDB: ============= START OF LOAD BALANCING ============== 1016.57 LDB: ============== END OF LOAD BALANCING =============== 1016.57 SMD 44300 -10.1076 -12.959 5.25217 0 0 -110.183 PRESSURE: 44300 -11284.1 81.5015 -35.2464 81.5015 -11575.7 529.735 -22.9685 542.02 -12994.5 GPRESSURE: 44300 656.023 -41.6276 156.324 -135.646 772.983 315.525 100.833 300.415 -876.252 PRESSAVG: 44300 528.732 -31.166 -52.2989 -31.166 562.354 169.253 -42.9152 183.62 -1098.25 GPRESSAVG: 44300 524.306 -28.512 -51.4574 -33.0115 565.299 164.28 -47.151 166.6 -1098.46 ENERGY: 44300 6371.1633 12223.3309 5128.1313 263.4238 -113358.4051 1246.6552 1.2713 0.0000 35267.7704 -52856.6589 308.9943 -88124.4293 -52670.1671 309.4094 -11951.4358 184.2514 456634.5345 -2.3879 -2.9512 LDB: ============= START OF LOAD BALANCING ============== 1018.84 LDB: TIME 1018.84 LOAD: AVG 1.5539 MAX 1.61281 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27525 LDB: TIME 1018.84 LOAD: AVG 1.5539 MAX 1.61281 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27525 LDB: ============== END OF LOAD BALANCING =============== 1018.85 SMD 44400 -9.99268 -13.0222 5.00707 0 0 -25.3841 PRESSURE: 44400 -11263.7 -203.294 -168.817 -203.294 -11477.4 101.964 -165.058 126.592 -13011.8 GPRESSURE: 44400 629.768 -142.833 -29.2773 -333.995 499.028 -136.958 -130.101 138.01 -988.912 PRESSAVG: 44400 553.022 -90.7204 -40.0739 -90.7204 588.804 128.721 -33.9182 148.006 -1065.42 GPRESSAVG: 44400 552.196 -92.9428 -38.3993 -91.8648 587.513 137.069 -31.3443 157.581 -1070.05 ENERGY: 44400 6387.0658 12345.2791 5072.3556 246.8530 -113150.3793 1090.1977 1.6715 0.0000 35158.3333 -52848.6234 308.0355 -88006.9567 -52669.6261 309.6183 -11917.6459 46.6283 456584.3933 25.4702 23.2197 SMD 44500 -9.74133 -13.2874 4.94079 0 0 -2.70725 PRESSURE: 44500 -11804.4 -202.478 160.482 -202.478 -11785.9 269.787 165.025 300.713 -13678.3 GPRESSURE: 44500 220.751 -5.64224 192.127 77.9842 673.412 209.119 51.5591 151.766 -1494.74 PRESSAVG: 44500 546.202 -107.089 18.9164 -107.089 569.702 34.6282 23.9439 62.3728 -1176.72 GPRESSAVG: 44500 548.815 -106.206 20.5707 -99.577 572.863 38.2052 26.1426 61.4168 -1179.6 ENERGY: 44500 6456.5007 12154.3243 5096.8154 244.3496 -113234.9532 1191.6980 2.2612 0.0000 35202.6090 -52886.3949 308.4234 -88089.0039 -52703.5019 309.5424 -12422.8718 -200.1930 456634.4630 -20.2714 -19.3063 SMD 44600 -9.85998 -13.0792 5.26105 0 0 -114.31 PRESSURE: 44600 -11881.3 96.2822 -98.5671 96.2822 -11636.3 199.336 -90.2958 219.417 -13209.4 GPRESSURE: 44600 531.342 201.271 -194.226 214.765 969.027 132.224 70.6241 264.332 -650.846 PRESSAVG: 44600 547.182 -3.44886 -62.2811 -3.44886 611.479 81.975 -56.018 108.211 -1136.53 GPRESSAVG: 44600 557.513 2.37803 -66.5114 -4.48667 609.221 77.1562 -56.5812 100.307 -1143.96 ENERGY: 44600 6418.5991 12140.9666 5125.8942 250.3995 -113482.5611 1304.6122 1.5996 0.0000 35298.0228 -52942.4672 309.2593 -88240.4900 -52752.9280 309.7152 -12242.3325 283.1740 455102.9944 7.3768 7.5923 SMD 44700 -10.2183 -12.4369 5.364 0 0 -150.423 PRESSURE: 44700 -11597.1 94.3782 204.142 94.3782 -11776.7 130.608 215.337 156.905 -13579.5 GPRESSURE: 44700 495.843 -60.4912 276.617 -2.7103 647.794 127.824 218.992 213.125 -1148.87 PRESSAVG: 44700 475.572 116.847 30.8446 116.847 580.191 55.4293 40.5817 79.2109 -1090.53 GPRESSAVG: 44700 468.268 101.475 33.7261 102.419 573.982 57.962 38.6055 83.0243 -1079.17 ENERGY: 44700 6376.3628 12344.4310 5083.7475 269.0591 -113379.1864 1120.1951 2.1853 0.0000 35154.9902 -53028.2154 308.0062 -88183.2056 -52836.3840 308.9025 -12317.7507 -1.7448 454984.2141 -11.5898 -12.3076 SMD 44800 -9.85236 -12.4745 4.96866 0 0 -13.4309 PRESSURE: 44800 -10965.2 -81.6191 -107.761 -81.6191 -11446 275.084 -100.622 300.86 -12688 GPRESSURE: 44800 966.428 -123.692 -174.212 -295.062 786.067 123.879 -292.818 245.927 -714.102 PRESSAVG: 44800 578.821 -39.4857 106.808 -39.4857 565.47 82.6241 117.577 106.602 -1153.98 GPRESSAVG: 44800 571.264 -46.0222 104.451 -33.7837 578.51 82.6756 109.613 114.339 -1157.8 ENERGY: 44800 6411.7491 12146.5100 5057.7449 255.5257 -113330.2526 1227.9838 2.9752 0.0000 35199.2957 -53028.4682 308.3943 -88227.7640 -52834.6136 308.6224 -11699.7517 346.1311 454958.6628 -3.2284 -2.6759 SMD 44900 -9.6029 -13.0007 4.89799 0 0 10.7739 PRESSURE: 44900 -11926.8 -65.4177 179.884 -65.4177 -11448.8 126.433 184.35 133.755 -13485 GPRESSURE: 44900 323.777 -54.884 40.5172 -10.7531 681.052 34.8442 -21.3887 212.903 -1647.86 PRESSAVG: 44900 569.566 -139.416 114.727 -139.416 660.032 82.5817 122.281 98.2091 -1116.78 GPRESSAVG: 44900 581.875 -122.103 109.058 -146.179 649.913 78.3616 129.001 92.3454 -1113.67 ENERGY: 44900 6364.4770 12152.9914 5081.0231 252.3595 -112964.0873 912.0257 1.8628 0.0000 35158.7679 -53040.5798 308.0393 -88199.3478 -52851.5354 308.5944 -12286.8428 -214.3426 455864.8486 37.6058 39.3727 SMD 45000 -10.1669 -13.304 5.26886 0 0 -118.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 45000 -10898.5 5.50502 -102.184 5.50502 -11762 -56.6844 -93.3309 -40.9122 -13719.5 GPRESSURE: 45000 1096.2 -117.638 159.394 35.7189 485.775 -146.166 -121.156 49.8966 -1482.93 PRESSAVG: 45000 617.797 -117.188 125.155 -117.188 563.216 148.986 131.483 164.318 -1291.35 GPRESSAVG: 45000 614.268 -114.749 135.22 -106.642 565.41 146 136.308 160.169 -1286.1 TIMING: 45000 CPU: 1026.18, 0.0227951/step Wall: 1026.18, 0.0227951/step, 37.7069 hours remaining, 175.324219 MB of memory 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 6337.9846 12267.9618 5086.1919 237.4942 -113639.2411 1385.9632 1.6867 0.0000 35168.8893 -53153.0693 308.1279 -88321.9586 -52966.5069 308.4930 -12126.6520 33.0147 455641.2519 -36.7800 -35.4755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 SMD 45100 -10.6066 -13.6427 5.35369 0 0 -148.231 PRESSURE: 45100 -11757.9 -170.944 189.374 -170.944 -11549.5 202.847 198.931 210.998 -13627.3 GPRESSURE: 45100 457.421 -302.958 158.525 -242.452 859.854 -44.8289 136.043 219.311 -1399.92 PRESSAVG: 45100 687.8 -16.5242 -15.6402 -16.5242 507.636 164.823 -5.79057 174.351 -1138.11 GPRESSAVG: 45100 676.999 -27.5411 -23.2952 -18.4902 511.828 179.029 -20.4136 176.772 -1138.16 ENERGY: 45100 6399.5716 12210.5419 5069.2662 262.2443 -113377.4428 1231.6545 0.9911 0.0000 35030.0591 -53173.1142 306.9116 -88203.1732 -52988.7496 308.4942 -12311.5757 -27.5498 456873.8834 19.1091 16.8904 SMD 45200 -10.2105 -13.6638 5.2008 0 0 -95.4627 PRESSURE: 45200 -12037.7 -212.006 -37.0527 -212.006 -11493.9 274.234 -26.4773 282.566 -13330.1 GPRESSURE: 45200 320.435 -127.522 85.7121 -133.522 827.735 107.19 -86.6795 -83.0319 -976.977 PRESSAVG: 45200 473.094 -161.899 -47.5804 -161.899 540.858 -14.1776 -35.5498 -5.7417 -1049.4 GPRESSAVG: 45200 481.998 -149.333 -47.5463 -160.209 541.877 -19.9313 -34.3913 -12.1619 -1062.03 ENERGY: 45200 6406.5048 12186.4042 4965.8815 251.2768 -113451.3989 1409.9814 1.0779 0.0000 35028.7514 -53201.5209 306.9001 -88230.2723 -53020.1317 307.7857 -12287.2274 57.0641 456929.3869 -11.8165 -12.7167 SMD 45300 -9.95032 -13.2247 5.37406 0 0 -156 PRESSURE: 45300 -11386 -289.147 374.926 -289.147 -11242.5 67.4139 387.374 75.7583 -13562.3 GPRESSURE: 45300 464.033 -260.917 240.27 -143.549 872.908 0.164191 277.323 -46.3607 -1323.99 PRESSAVG: 45300 591.627 -24.4672 -20.6455 -24.4672 577.001 -10.2691 -6.87298 0.00870553 -1195.76 GPRESSAVG: 45300 594.896 -29.2389 -13.8846 -22.3865 568.55 -11.9332 1.26152 4.3743 -1190.3 ENERGY: 45300 6365.1363 12210.0614 5078.4794 240.8234 -113408.4220 1051.5833 0.9049 0.0000 35278.9015 -53182.5318 309.0918 -88461.4334 -52991.6571 308.5962 -12063.5899 4.3188 456933.3162 -9.0425 -8.9496 SMD 45400 -10.0161 -13.0466 5.71242 0 0 -273.894 PRESSURE: 45400 -11889.2 -260.785 378.431 -260.785 -12015.7 121.286 388.839 130.434 -13977.2 GPRESSURE: 45400 142.656 -100.729 134.482 -111.252 119.789 268.883 217.652 243.943 -1869.34 PRESSAVG: 45400 635.962 -23.6462 47.2388 -23.6462 690.001 45.6104 58.2791 55.7075 -1306.45 GPRESSAVG: 45400 627.932 -25.5442 40.4014 -30.3208 687.959 50.6684 50.6973 58.6291 -1299.09 ENERGY: 45400 6443.6034 12291.0019 5110.8117 234.9945 -113209.6450 847.3185 1.0558 0.0000 35128.2080 -53152.6512 307.7715 -88280.8591 -52967.6208 308.9114 -12627.3557 -535.6330 456311.1332 6.5040 5.6013 SMD 45500 -9.80216 -13.093 5.26607 0 0 -119.181 PRESSURE: 45500 -11394.3 -125.757 -12.2885 -125.757 -11222.4 73.1659 -9.53744 78.946 -13030.6 GPRESSURE: 45500 817.894 -118.186 -151.59 -226.197 1052.47 -94.8407 -154.246 -37.5429 -904.806 PRESSAVG: 45500 499.747 -70.3817 80.5741 -70.3817 638.434 39.6776 88.0386 45.3958 -1161.03 GPRESSAVG: 45500 499.188 -70.7325 74.7293 -72.1146 647.515 32.0137 104.376 42.0802 -1163.53 ENERGY: 45500 6381.3327 12144.3086 5041.3059 245.3469 -113340.4146 1092.7740 0.5733 0.0000 35251.7257 -53183.0476 308.8537 -88434.7733 -52994.2820 308.7415 -11882.4067 321.8528 455732.7722 -7.6165 -5.6083 SMD 45600 -9.65221 -13.212 5.26835 0 0 -120.321 PRESSURE: 45600 -11510.1 -237.526 179.605 -237.526 -11256.3 98.6135 188.298 101.347 -13515.5 GPRESSURE: 45600 560.16 -199.414 128.927 -29.0277 977.378 137.205 10.3144 17.6825 -1324.8 PRESSAVG: 45600 490.793 -11.5105 152.621 -11.5105 655.154 -127.14 157.748 -125.942 -1209.92 GPRESSAVG: 45600 497.971 -12.2824 154.662 -8.81469 652.255 -115.421 142.164 -128.088 -1216.17 ENERGY: 45600 6428.4439 12122.6625 5013.9601 238.3958 -113269.4192 1075.2891 1.0105 0.0000 35276.6207 -53113.0366 309.0718 -88389.6573 -52916.5570 309.1128 -12093.9822 70.9123 455830.9434 -21.3240 -21.9799 SMD 45700 -9.92999 -13.3748 4.97351 0 0 -18.2403 PRESSURE: 45700 -11070.2 -429.857 331.368 -429.857 -11499.1 -15.5505 344.235 -18.5345 -13382.9 GPRESSURE: 45700 740.372 -240.577 464.241 -160.044 774.142 92.4615 275.011 117.087 -1218.94 PRESSAVG: 45700 553.083 8.25905 124.245 8.25905 661.098 -9.25986 135.656 -11.1659 -1237.91 GPRESSAVG: 45700 548.319 9.5927 133.286 10.6167 654.403 -20.1024 139.811 -4.41476 -1229.45 ENERGY: 45700 6439.2517 12294.2621 5024.9203 255.7577 -113552.1343 1282.9718 1.1244 0.0000 35047.8261 -53206.0200 307.0673 -88253.8461 -53027.1450 309.0905 -11984.1017 98.5263 455369.2259 -7.9086 -8.9090 SMD 45800 -9.99473 -13.7471 5.36328 0 0 -153.994 PRESSURE: 45800 -11895.3 -252.232 430.06 -252.232 -11210.8 26.2775 440.844 32.2695 -13018.3 GPRESSURE: 45800 136.874 -66.2197 383.672 -98.9568 638.097 284.025 201.245 206.732 -1047.82 PRESSAVG: 45800 580.457 -33.9547 178.388 -33.9547 739.28 -53.6044 190.897 -54.4724 -1245.15 GPRESSAVG: 45800 576.208 -37.6938 171.92 -30.4028 744.754 -53.4702 193.21 -59.2896 -1243.3 ENERGY: 45800 6365.0634 12269.5447 5066.6174 237.1030 -113313.4402 1086.5501 0.7862 0.0000 35038.3004 -53249.4750 306.9838 -88287.7754 -53068.3167 308.1928 -12041.4519 -90.9513 455532.4309 24.8612 25.8860 SMD 45900 -10.2224 -13.722 5.31781 0 0 -138.546 PRESSURE: 45900 -11282.7 -352.854 77.307 -352.854 -11144.9 -204.296 78.0859 -194.13 -12731.7 GPRESSURE: 45900 971.882 -199.921 204.528 -224.367 787.02 -122.682 203.705 -225.087 -764.993 PRESSAVG: 45900 442.848 -3.82293 71.7341 -3.82293 606.673 37.1622 78.6883 47.9667 -1118.98 GPRESSAVG: 45900 448.37 -5.96974 72.2799 -7.11329 604.836 37.7513 83.7769 50.8756 -1129.45 ENERGY: 45900 6244.4066 12170.7918 5095.9305 247.2722 -113869.5382 1529.1639 0.2487 0.0000 35324.6719 -53257.0525 309.4928 -88581.7244 -53067.4021 308.5267 -11719.7893 331.3028 454932.0309 -23.1530 -25.4153 SMD 46000 -10.3763 -13.7693 5.16476 0 0 -85.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 46000 -11386.3 222.347 -46.2195 222.347 -11222.5 -11.5043 -45.3582 -0.680163 -13326.8 GPRESSURE: 46000 667.402 -4.1669 -35.5599 204.412 830.219 56.1522 116.167 49.2994 -1192.62 PRESSAVG: 46000 591.728 13.6941 76.2063 13.6941 556.374 -28.168 77.3716 -16.1768 -1113.16 GPRESSAVG: 46000 598.394 18.8023 76.878 12.619 559.741 -30.8163 73.5193 -15.9126 -1108.33 TIMING: 46000 CPU: 1048.86, 0.0226789/step Wall: 1048.86, 0.0226789/step, 37.5084 hours remaining, 175.324219 MB of memory 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 6328.0487 12144.4424 5073.2544 244.4456 -113748.2663 1339.3057 0.4844 0.0000 35347.4426 -53270.8425 309.6923 -88618.2851 -53084.0556 307.9749 -11978.5440 101.6660 455147.5278 11.6467 16.6012 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 -9.94952 -13.2644 5.07971 0 0 -56.5237 PRESSURE: 46100 -11028.5 -133.34 259.401 -133.34 -11515.1 -25.3356 265.069 -13.6352 -13565.4 GPRESSURE: 46100 890.191 -53.1175 103.037 -130.434 795.918 -102.395 120.919 120.123 -1410.92 PRESSAVG: 46100 635.032 -19.5351 41.201 -19.5351 603.758 50.5183 41.171 59.5065 -1264.06 GPRESSAVG: 46100 620.074 -16.8561 42.608 -26.2617 619.247 51.2356 37.3505 62.565 -1251.71 ENERGY: 46100 6289.5317 12251.3057 5061.6272 240.7219 -113673.6933 1353.0187 0.6650 0.0000 35166.0973 -53310.7258 308.1035 -88476.8231 -53126.1932 308.4441 -12036.3373 91.7284 455543.7279 -8.4224 -4.1309 SMD 46200 -9.33924 -12.7639 5.30295 0 0 -134.423 PRESSURE: 46200 -11478.3 18.7017 -163.558 18.7017 -11822 -14.5697 -161.856 -0.685892 -13155.1 GPRESSURE: 46200 1001.17 25.4103 -34.8184 39.3167 822.945 -191.693 -37.0267 108.457 -1076.42 PRESSAVG: 46200 737.846 -51.7839 70.5158 -51.7839 579.306 -2.55037 73.371 10.8354 -1312.39 GPRESSAVG: 46200 740.922 -55.3369 66.4089 -42.3456 579.35 4.84092 71.2047 9.499 -1318.25 ENERGY: 46200 6304.9950 12151.1863 5101.0730 249.6103 -113667.1123 1429.0046 0.5715 0.0000 35138.0682 -53292.6034 307.8579 -88430.6716 -53108.8958 308.4449 -12151.8083 249.2315 455632.6305 1.5866 0.6730 SMD 46300 -9.31291 -13.194 5.52456 0 0 -211.757 PRESSURE: 46300 -11981.2 -101.07 66.2136 -101.07 -11913.2 -95.6132 71.9312 -78.3752 -13171.9 GPRESSURE: 46300 471.154 46.4004 96.4071 92.0618 591.001 -184.487 4.26719 4.52917 -1185.37 PRESSAVG: 46300 571.88 -76.0478 -22.5089 -76.0478 501.612 -81.7625 -19.3685 -66.4405 -1152.11 GPRESSAVG: 46300 579.944 -60.7652 -16.7 -78.7696 489.156 -83.077 -17.2569 -68.2794 -1155.45 ENERGY: 46300 6398.1744 12384.9712 4997.6788 244.0756 -113492.6084 1186.1208 0.6374 0.0000 34966.8834 -53314.0667 306.3581 -88280.9501 -53130.7074 308.1449 -12355.4152 -41.0707 456078.0413 -26.2059 -28.7846 SMD 46400 -9.47093 -13.4016 5.23246 0 0 -110.63 PRESSURE: 46400 -11892.3 -29.8555 187.998 -29.8555 -11433.5 -51.4483 195.197 -42.9299 -13350.2 GPRESSURE: 46400 506.489 -92.5926 -54.5171 165.913 828.361 -197.405 70.4791 57.9166 -1362.84 PRESSAVG: 46400 624.033 -12.3039 8.71058 -12.3039 732.136 -65.7877 13.7935 -50.8472 -1258.5 GPRESSAVG: 46400 619.537 -16.1073 -2.4521 -0.237147 727.949 -73.8602 21.5865 -55.1555 -1250.92 ENERGY: 46400 6351.4479 12248.5389 5038.3039 261.1045 -113559.6397 1191.2955 0.6105 0.0000 35188.3922 -53279.9465 308.2988 -88468.3386 -53102.0359 308.9989 -12225.3370 -9.3305 455733.0620 32.5548 32.1901 SMD 46500 -9.88721 -13.5109 5.12968 0 0 -75.2726 PRESSURE: 46500 -11912.3 -114.001 95.3575 -114.001 -11741.2 -14.058 104.894 -12.3021 -12470.1 GPRESSURE: 46500 739.343 -136.608 163.726 58.3939 502.247 -32.5347 194.464 126.068 -261.818 PRESSAVG: 46500 517.265 -32.994 45.2683 -32.994 668.505 -36.7844 54.5996 -33.3818 -1168.84 GPRESSAVG: 46500 514.662 -46.0214 56.128 -36.6769 669.575 -24.6477 49.433 -31.7719 -1175.76 ENERGY: 46500 6417.0702 12261.8502 5046.4720 247.5041 -113725.8419 1476.7772 1.5698 0.0000 34863.4600 -53411.1383 305.4520 -88274.5984 -53228.6357 308.6252 -12041.1897 326.5905 456278.3316 5.6445 2.8259 SMD 46600 -10.3578 -13.7446 5.5039 0 0 -205.622 PRESSURE: 46600 -11942.9 -251.672 -228.478 -251.672 -11084.2 -18.4297 -217.015 -8.49404 -13550.6 GPRESSURE: 46600 657.322 -53.7868 -59.9224 -160.876 956.698 137.284 131.885 264.438 -1234.9 PRESSAVG: 46600 348.54 -73.3626 25.7083 -73.3626 653.596 48.9177 37.4265 53.1512 -1078.97 GPRESSAVG: 46600 352.407 -72.109 35.5986 -83.8754 657.095 48.8059 31.004 58.1147 -1086.61 ENERGY: 46600 6390.1977 12264.6119 5064.1441 236.9086 -113903.5955 1455.4124 1.4383 0.0000 35083.6806 -53407.2019 307.3814 -88490.8826 -53222.9297 307.2691 -12192.5816 126.3740 455908.7283 -25.6098 -25.7042 SMD 46700 -9.99139 -13.7073 5.58544 0 0 -234.297 PRESSURE: 46700 -11721.7 -346.518 -347.94 -346.518 -11468.8 71.5996 -345.63 97.9173 -14007 GPRESSURE: 46700 459.833 -232.378 -74.9814 -306.772 404.827 179.572 -17.5181 220.729 -1683.8 PRESSAVG: 46700 580.087 -122.832 -72.4023 -122.832 755.574 105.139 -65.7334 122.169 -1368.84 GPRESSAVG: 46700 573.51 -112.655 -78.6819 -116.436 753.658 99.796 -57.7689 130.685 -1354.7 ENERGY: 46700 6260.2403 12259.4340 4992.6073 254.4475 -113728.1397 1230.0783 2.2603 0.0000 35274.5247 -53454.5473 309.0534 -88729.0720 -53257.2774 309.0109 -12399.1812 -273.0477 455999.5348 -11.0587 -9.1758 SMD 46800 -9.97934 -13.7431 5.54277 0 0 -219.822 PRESSURE: 46800 -11979.2 -485.961 -386.27 -485.961 -11345.2 318.567 -386.49 336.571 -13590.2 GPRESSURE: 46800 358.351 -523.16 -262.664 -382.389 653.151 129.279 -187.38 99.8532 -1551.3 PRESSAVG: 46800 515.028 -160.793 -87.6124 -160.793 829.636 71.0882 -86.7863 90.2338 -1371.68 GPRESSAVG: 46800 523.314 -174.472 -93.5239 -162.279 822.01 74.9094 -90.436 82.7425 -1373.13 ENERGY: 46800 6345.1697 12376.0415 5020.2318 237.0079 -113701.7189 1325.5723 0.7097 0.0000 35051.5419 -53345.4442 307.0998 -88396.9862 -53164.8577 308.5556 -12304.8742 -179.9317 455150.4422 -9.0062 -9.2680 SMD 46900 -9.88141 -13.7251 5.23353 0 0 -112.74 PRESSURE: 46900 -11113.5 -475.43 -7.24539 -475.43 -11816.8 -87.5941 -9.89795 -63.6349 -13101.5 GPRESSURE: 46900 970.846 -204.336 323.632 -287.244 690.746 20.3733 36.5613 126.006 -851.234 PRESSAVG: 46900 491.796 -161.72 -63.6468 -161.72 646.382 -38.7583 -65.107 -14.035 -1227.7 GPRESSAVG: 46900 503.762 -153.329 -64.0373 -173.169 655.255 -44.9275 -58.749 -19.9618 -1230.78 ENERGY: 46900 6375.6413 12282.5571 4985.9749 243.9998 -113846.6992 1326.9651 1.4313 0.0000 35283.1683 -53346.9614 309.1292 -88630.1297 -53154.9559 309.0806 -12010.6197 270.1194 454477.3630 -29.8416 -23.9221 SMD 47000 -10.112 -13.7316 5.35169 0 0 -154.135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 47000 -12253.9 43.4887 194.28 43.4887 -12177.3 -102.881 194.819 -79.4947 -13385.7 GPRESSURE: 47000 135.869 -100.992 154.241 79.6111 208.48 193.754 258.019 115.853 -1361.03 PRESSAVG: 47000 450.997 -87.4677 89.0083 -87.4677 739.938 -80.1169 86.7416 -56.2181 -1154.65 GPRESSAVG: 47000 442.904 -95.2802 98.6811 -74.5907 740.7 -69.6864 93.7674 -50.9163 -1151.85 TIMING: 47000 CPU: 1071.66, 0.0227983/step Wall: 1071.66, 0.0227983/step, 37.6995 hours remaining, 175.324219 MB of memory 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 6530.8443 12352.0692 4996.7625 242.7794 -113511.3895 1040.3896 0.9234 0.0000 34936.7572 -53410.8640 306.0941 -88347.6212 -53232.9155 308.5792 -12605.6363 -338.8923 456965.7634 12.0941 10.5844 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 -10.0657 -13.9031 5.10521 0 0 -68.8581 PRESSURE: 47100 -11682.7 -112.176 48.3792 -112.176 -11297.8 -30.0319 47.9663 -13.5481 -13462.2 GPRESSURE: 47100 776.629 50.212 -60.9568 -238.677 1040.11 -43.1611 17.0449 -51.6175 -1438.23 PRESSAVG: 47100 612.629 -159.053 127.146 -159.053 662.61 -93.7737 126.188 -72.6231 -1273.58 GPRESSAVG: 47100 605.918 -156.1 110.951 -167.862 661.506 -98.2766 122.002 -66.3831 -1273.34 ENERGY: 47100 6441.1846 12161.7288 4976.4309 235.9325 -113530.5974 1177.3769 1.0932 0.0000 35141.2333 -53395.6172 307.8856 -88536.8505 -53209.6438 307.6642 -12147.5981 126.1682 456258.7141 0.5530 -1.9733 SMD 47200 -10.2995 -14.1787 4.91259 0 0 -2.28823 PRESSURE: 47200 -11849.7 -375.02 48.6575 -375.02 -11470.5 -18.3464 46.494 2.54064 -13530.8 GPRESSURE: 47200 539.937 -240.1 45.7231 -334.07 911.54 -255.522 -25.5649 -86.7218 -1267.87 PRESSAVG: 47200 490.923 -171.451 128.742 -171.451 744.402 1.84003 127.259 19.9934 -1287.25 GPRESSAVG: 47200 498.625 -162.842 131.547 -175.586 739.386 -2.24869 134.262 13.5553 -1292.3 ENERGY: 47200 6427.7199 12363.9815 5049.4077 230.5161 -113688.6839 1325.8251 1.3997 0.0000 34876.7347 -53413.0991 305.5683 -88289.8337 -53234.1362 307.6340 -12283.6352 61.2036 456825.4474 -17.3074 -18.0966 SMD 47300 -9.93628 -13.919 5.37238 0 0 -162.366 PRESSURE: 47300 -11910.9 -290.022 196.377 -290.022 -11258 -37.0545 198.593 -11.3355 -13854.6 GPRESSURE: 47300 489.727 -44.8123 88.1346 -243.947 922.956 -122.322 25.8109 54.074 -1426.9 PRESSAVG: 47300 504.348 -31.3729 149.176 -31.3729 875.675 -64.3768 150.312 -40.122 -1334.36 GPRESSAVG: 47300 487.212 -28.1565 151.153 -34.1482 882.692 -60.2804 142.43 -35.1122 -1327.32 ENERGY: 47300 6433.2842 12269.6249 4943.2649 233.0984 -113572.5159 1313.7551 2.9580 0.0000 34993.3663 -53383.1639 306.5901 -88376.5302 -53209.1799 308.0721 -12341.1617 -4.7392 455937.7565 15.2224 14.1930 SMD 47400 -9.85195 -13.5308 5.40755 0 0 -174.931 PRESSURE: 47400 -11837.5 -155.926 392.131 -155.926 -11083.1 -368.263 392.7 -344.766 -13534.4 GPRESSURE: 47400 487.545 126.332 152.594 -241.032 752.726 -286.621 266.475 -384.27 -1247.62 PRESSAVG: 47400 579.002 -173.308 87.4314 -173.308 895.598 -63.4978 85.5288 -39.6438 -1361.46 GPRESSAVG: 47400 587.349 -169.609 91.4166 -169.71 887.749 -60.2451 72.7137 -45.7843 -1366.41 ENERGY: 47400 6369.5890 12341.2906 5019.4632 235.3913 -113527.6200 1172.0410 1.7463 0.0000 34932.9158 -53455.1830 306.0605 -88388.0988 -53276.3914 307.7355 -12151.6618 -2.4501 456011.9791 37.7126 36.2299 SMD 47500 -9.56519 -13.4854 5.38621 0 0 -167.865 PRESSURE: 47500 -11675 -563.572 -5.05894 -563.572 -10994 -49.786 -6.14432 -32.1942 -13034.7 GPRESSURE: 47500 551.437 -358.341 -155.853 -372.184 923.445 -208.098 54.9275 -0.0379635 -805.036 PRESSAVG: 47500 500.431 -173.443 171.966 -173.443 781.359 88.9768 171.744 107.629 -1329.98 GPRESSAVG: 47500 507.575 -197.396 178.729 -176.384 782.731 82.5343 179.171 102.349 -1334.68 ENERGY: 47500 6377.0576 12211.6137 5022.7804 254.8020 -113654.4710 1246.6061 0.9025 0.0000 35099.5125 -53441.1961 307.5201 -88540.7086 -53256.4290 307.5551 -11901.2703 223.2820 455344.5762 -16.0632 -14.7901 SMD 47600 -9.81407 -13.8487 4.97133 0 0 -24.086 PRESSURE: 47600 -11814.1 -444.23 59.7941 -444.23 -11660.6 423.213 57.6324 438.381 -13635.8 GPRESSURE: 47600 208.457 -354.883 22.7413 -309.331 510.169 127.927 -146.118 164.11 -1518.8 PRESSAVG: 47600 592.434 -144.037 78.5598 -144.037 779.225 -22.8084 77.5783 -6.74341 -1301.41 GPRESSAVG: 47600 596.242 -137.708 78.0985 -141.156 784.385 -34.0321 73.8326 -0.283577 -1307.05 ENERGY: 47600 6373.9950 12126.8523 4997.2118 255.9038 -113310.4643 1036.3473 1.1495 0.0000 35035.9706 -53483.0339 306.9634 -88519.0045 -53304.5986 308.2223 -12370.1546 -266.7239 455178.5768 23.4164 24.5251 SMD 47700 -9.66631 -13.5993 5.07054 0 0 -58.8977 PRESSURE: 47700 -11509.6 299.218 27.5811 299.218 -11947.5 95.4704 15.5938 105.104 -13334.7 GPRESSURE: 47700 612.12 -34.1184 -181.151 257.419 599.26 -129.459 -211.04 -95.1178 -1091.76 PRESSAVG: 47700 585.144 -144.096 43.1467 -144.096 725.564 42.26 33.252 52.835 -1265.58 GPRESSAVG: 47700 578.09 -145.46 35.145 -140.159 728.488 60.4531 32.3351 39.3284 -1257.87 ENERGY: 47700 6365.8305 12266.4985 5037.6163 243.0967 -113439.7497 1118.9327 1.0680 0.0000 34906.4941 -53500.2130 305.8290 -88406.7071 -53312.9551 307.5779 -12263.9253 39.8741 454207.4131 15.0442 16.2371 SMD 47800 -10.2625 -13.2817 5.27327 0 0 -129.673 PRESSURE: 47800 -12310.8 -220.086 22.1657 -220.086 -11674.4 -43.5288 15.915 -35.2737 -13514.8 GPRESSURE: 47800 416.125 -203.85 13.3171 -62.8351 900.123 -66.652 55.0858 -127.391 -1214.68 PRESSAVG: 47800 643.146 -96.1251 73.1592 -96.1251 638.224 29.2128 63.9674 36.9539 -1324.33 GPRESSAVG: 47800 644.022 -93.6864 85.0983 -91.0731 635.915 31.1854 68.43 52.513 -1319.99 ENERGY: 47800 6433.2955 12152.0501 5003.7836 238.8626 -113709.7996 1242.2210 0.8641 0.0000 35244.2254 -53394.4974 308.7880 -88638.7227 -53207.5328 307.4584 -12500.0129 33.8557 454049.2378 -14.3212 -13.3521 SMD 47900 -10.6037 -13.1038 5.27718 0 0 -131.379 PRESSURE: 47900 -11997.4 -214.746 -321.903 -214.746 -11838 -147.607 -320.355 -135.815 -14017.9 GPRESSURE: 47900 411.725 -193.117 -58.312 -61.8386 376.654 -59.3274 -266.768 169.01 -1692.03 PRESSAVG: 47900 564.044 -122.786 22.7116 -122.786 675.993 -80.2929 16.4493 -68.5098 -1286.4 GPRESSAVG: 47900 566.515 -120.827 13.9654 -126.384 663.511 -90.122 23.5475 -68.2964 -1288.47 ENERGY: 47900 6409.0675 12322.7565 4986.0902 221.5389 -113258.1260 941.8408 0.2586 0.0000 34920.6297 -53455.9437 305.9528 -88376.5734 -53273.3461 307.4063 -12617.7727 -301.2165 455144.5759 -15.4555 -19.4820 SMD 48000 -10.5005 -13.1046 5.48813 0 0 -205.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 48000 -11806.9 199.783 -249.833 199.783 -11033.7 -91.1382 -243.149 -73.2428 -14021.7 GPRESSURE: 48000 718.644 69.5071 -41.4263 34.2025 1051.77 128.139 -165.099 -120.492 -1561.7 PRESSAVG: 48000 566.381 -7.97334 -18.6463 -7.97334 705.848 10.0863 -14.4944 26.8399 -1302.63 GPRESSAVG: 48000 562.747 -8.15221 -18.0667 -15.2989 714.805 14.6698 -15.8246 23.9515 -1301.12 TIMING: 48000 CPU: 1094.48, 0.0228231/step Wall: 1094.48, 0.0228231/step, 37.7342 hours remaining, 175.324219 MB of memory 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 6427.6381 12143.5264 5016.7755 230.4542 -113871.6585 1376.6264 0.6909 0.0000 35180.6374 -53495.3097 308.2309 -88675.9471 -53309.6248 307.1373 -12287.4652 69.5702 454870.0128 -10.1334 -7.8542 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 -10.8126 -13.2871 5.33286 0 0 -151.414 PRESSURE: 48100 -11255.9 -486.356 -4.10804 -486.356 -10549.9 114.609 -1.5396 122.707 -13092.1 GPRESSURE: 48100 1128.09 -88.2013 209.24 -114.085 1516.93 -41.667 28.1002 122.954 -786.749 PRESSAVG: 48100 571.635 -129.987 46.3456 -129.987 819.646 11.1344 52.1125 20.254 -1328.07 GPRESSAVG: 48100 577.862 -136.947 43.185 -119.859 820.782 6.38182 48.0677 20.459 -1329.31 ENERGY: 48100 6374.9902 12339.5981 4994.0066 235.9425 -113742.9879 1372.2827 0.4972 0.0000 35003.7098 -53421.9607 306.6807 -88425.6705 -53238.0104 307.3931 -11632.6245 619.4245 454780.6323 21.0690 23.1119 SMD 48200 -10.3908 -12.9434 5.41656 0 0 -180.839 PRESSURE: 48200 -11744.5 -285.289 169.119 -285.289 -11719.3 -151.515 172.603 -132 -13605.5 GPRESSURE: 48200 607.967 -209.487 232.743 -29.326 150.301 -230.847 265.061 138.012 -1344.4 PRESSAVG: 48200 509.286 -59.6708 13.6354 -59.6708 742.335 21.4644 16.1675 37.4228 -1246.82 GPRESSAVG: 48200 505.403 -50.5994 15.9853 -47.0247 732.438 16.3574 10.7783 35.5953 -1247.08 ENERGY: 48200 6317.6684 12200.6372 4956.0231 261.4842 -113644.3004 1187.3706 0.9695 0.0000 35264.3226 -53455.8248 308.9641 -88720.1474 -53261.7942 307.8491 -12356.4470 -195.3757 455409.3805 1.5990 -3.0813 LDB: ============= START OF LOAD BALANCING ============== 1107.68 LDB: ============== END OF LOAD BALANCING =============== 1107.68 SMD 48300 -9.76308 -12.7648 5.14259 0 0 -86.0111 PRESSURE: 48300 -11507.7 -148.5 -230.646 -148.5 -11556.2 -1.90157 -224.567 20.2216 -13945.1 GPRESSURE: 48300 817.936 -240.396 -73.7253 -283.112 444.582 21.2722 -248.269 -12.6422 -1573.05 PRESSAVG: 48300 671.922 7.23601 87.1422 7.23601 731.547 53.7899 93.8076 75.212 -1286.29 GPRESSAVG: 48300 680.021 3.65973 87.207 -10.3021 737.05 57.9084 97.4421 79.6755 -1293.76 ENERGY: 48300 6482.8530 12231.7959 5036.8855 238.1121 -113656.2321 1208.6913 1.2373 0.0000 35022.8107 -53433.8464 306.8481 -88456.6570 -53248.4751 307.8879 -12336.3344 -103.5092 454982.5984 39.0583 41.1041 LDB: ============= START OF LOAD BALANCING ============== 1109.97 LDB: TIME 1109.97 LOAD: AVG 1.55229 MAX 1.61803 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27272 LDB: TIME 1109.97 LOAD: AVG 1.55229 MAX 1.61803 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27272 LDB: ============== END OF LOAD BALANCING =============== 1109.97 SMD 48400 -9.47442 -12.7917 5.27175 0 0 -131.227 PRESSURE: 48400 -11136.9 99.9838 123.698 99.9838 -11694.2 71.5455 131.046 90.8263 -13624.7 GPRESSURE: 48400 802.641 115.329 2.44963 100.479 599.377 120.155 104.615 -72.694 -1034.8 PRESSAVG: 48400 720.076 44.6673 116.431 44.6673 592.399 77.3977 122.506 95.5119 -1366.35 GPRESSAVG: 48400 709.91 47.8945 110.448 45.0579 594.341 78.372 128.763 95.5739 -1350.51 ENERGY: 48400 6344.7086 12146.4426 4981.3181 247.2426 -113827.2548 1406.1425 1.6637 0.0000 35213.4070 -53486.3296 308.5180 -88699.7365 -53301.5510 307.9325 -12151.9282 122.4046 454776.6990 -17.9581 -15.4195 SMD 48500 -9.80436 -13.1291 5.32687 0 0 -150.725 PRESSURE: 48500 -11545.3 -150.517 -231.933 -150.517 -12047.3 -83.1805 -235.286 -57.6806 -13835.9 GPRESSURE: 48500 386.911 37.6336 -214.036 -13.7271 364.384 -213.853 -225.708 -55.4433 -1492.51 PRESSAVG: 48500 804.945 26.4605 87.8559 26.4605 627.247 1.58072 90.4029 25.8017 -1322.07 GPRESSAVG: 48500 801.632 16.9788 92.9758 32.0949 634.881 -9.47701 88.6187 20.0933 -1326.39 ENERGY: 48500 6357.6441 12200.6689 5039.6928 245.7857 -113724.2305 1335.8343 1.9340 0.0000 35084.3334 -53458.3374 307.3871 -88542.6708 -53270.9399 308.1848 -12476.1814 -247.0714 454559.2254 36.7067 36.7090 SMD 48600 -10.4611 -13.3297 5.41224 0 0 -180.727 PRESSURE: 48600 -11555.5 -284.147 282.699 -284.147 -11755.7 -59.71 279.425 -45.1519 -13934.7 GPRESSURE: 48600 752.326 -229.375 35.5895 125.384 574.325 -46.597 -33.8103 -102.715 -1189.18 PRESSAVG: 48600 768.079 -7.02524 19.6054 -7.02524 479.077 118.845 16.2023 139.456 -1385.94 GPRESSAVG: 48600 766.428 1.49797 23.527 4.52121 476.038 132.678 12.5119 135.772 -1379.39 ENERGY: 48600 6401.5240 12146.6877 5063.1807 241.4240 -113936.5235 1458.9803 0.6658 0.0000 35150.3626 -53473.6984 307.9656 -88624.0610 -53294.5861 307.9999 -12415.3172 45.8243 453770.5381 -46.2614 -45.6406 SMD 48700 -10.4773 -13.7398 5.648 0 0 -262.979 PRESSURE: 48700 -11423.7 55.928 109.98 55.928 -11692 -2.28679 114.298 3.19724 -13643.1 GPRESSURE: 48700 653.543 95.701 99.7951 -34.0942 715.183 137.539 142.948 34.4152 -1252.65 PRESSAVG: 48700 609.598 -13.9521 131.688 -13.9521 525.927 131.847 132.6 140.911 -1207.65 GPRESSAVG: 48700 619.48 -14.4234 119.356 -30.1715 520.912 137.243 137.195 141.787 -1213.91 ENERGY: 48700 6447.9668 12290.4267 5016.8018 268.8389 -113896.1269 1454.4784 0.2788 0.0000 34926.4129 -53490.9227 306.0035 -88417.3356 -53302.9119 307.9713 -12252.9192 38.6923 454106.7287 -24.0409 -24.5065 SMD 48800 -9.86685 -13.7108 4.98161 0 0 -31.8259 PRESSURE: 48800 -11663.3 90.6031 14.6906 90.6031 -12156.1 317.072 18.5462 324.418 -13517.5 GPRESSURE: 48800 612.74 51.4038 67.1781 -59.9097 227.617 313.622 149.212 276.184 -1606.92 PRESSAVG: 48800 611.791 -111.808 146.454 -111.808 580.312 72.1499 150.532 77.4234 -1160.32 GPRESSAVG: 48800 608.937 -115.142 149.434 -106.796 584.732 61.0587 146.708 87.8846 -1165.39 ENERGY: 48800 6410.1989 12255.2482 5044.2851 241.1624 -113429.8970 973.7962 0.6134 0.0000 35130.8247 -53373.7682 307.7944 -88504.5929 -53183.6488 307.6145 -12445.6482 -255.5226 455932.1093 10.5934 9.4251 SMD 48900 -9.69776 -13.3021 4.46624 0 0 146.865 PRESSURE: 48900 -11815.5 294.426 314.109 294.426 -11588.9 -22.3441 321.364 -20.3981 -13428.6 GPRESSURE: 48900 390.923 -59.9625 251.475 123.237 612.171 -56.2634 356.013 -8.50826 -1158.93 PRESSAVG: 48900 586.777 -71.1711 82.3677 -71.1711 631.945 84.7827 88.949 90.5225 -1233.22 GPRESSAVG: 48900 591.368 -67.9186 95.2187 -61.667 625.126 88.2695 90.1097 84.1023 -1239.82 ENERGY: 48900 6412.1411 12237.8381 5042.6530 261.1269 -113796.1824 1337.7563 0.3418 0.0000 35065.5536 -53438.7714 307.2226 -88504.3251 -53249.4218 308.2134 -12277.6761 -51.9460 455781.5061 -4.8342 -7.7758 SMD 49000 -10.0775 -13.3309 5.29888 0 0 -142.739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 49000 -11151.7 261.877 459.77 261.877 -11377.6 -2.50205 467.141 7.55373 -12849.4 GPRESSURE: 49000 955.311 67.7408 164.467 221.135 989.654 16.9448 220.582 -88.3781 -724.521 PRESSAVG: 49000 631.109 -26.9901 203.448 -26.9901 467.989 167.183 209.43 173.011 -1143.75 GPRESSAVG: 49000 627.241 -30.3599 192.51 -38.4023 469.504 161.957 215.745 177.908 -1143.13 TIMING: 49000 CPU: 1117.25, 0.0227628/step Wall: 1117.25, 0.0227628/step, 37.6282 hours remaining, 175.324219 MB of memory 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 6414.9597 12120.7183 5053.8951 257.2181 -113890.7718 1439.5663 0.5446 0.0000 35226.7630 -53377.1068 308.6350 -88603.8698 -53195.7964 308.1552 -11792.8630 406.8147 454622.3697 -14.8834 -15.4601 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 -10.4398 -13.0788 5.75941 0 0 -303.072 PRESSURE: 49100 -11920.9 63.6052 650.885 63.6052 -11388 252.425 658.964 261.549 -13092.6 GPRESSURE: 49100 392.521 33.2071 111.496 -123.833 840.124 136.312 491.668 -29.1182 -935.051 PRESSAVG: 49100 595.28 -83.7922 143.676 -83.7922 617.76 181.88 154.631 194.223 -1259.31 GPRESSAVG: 49100 589.794 -81.8178 145.44 -75.7085 625.225 183.509 159.118 194.962 -1254.26 ENERGY: 49100 6475.6168 12203.5307 5044.3915 239.9028 -113854.7328 1483.3625 0.3536 0.0000 35114.1526 -53293.4222 307.6484 -88407.5749 -53107.7405 308.2707 -12133.8188 99.1979 454703.3945 -15.4236 -13.0795 SMD 49200 -10.3039 -13.4487 4.94564 0 0 -20.7183 PRESSURE: 49200 -11968.9 -143.274 108.098 -143.274 -11495.1 -82.5584 109.084 -74.1714 -13269.1 GPRESSURE: 49200 245.795 -171.871 19.7015 -13.978 323.604 -173.712 95.1232 -211.696 -1265.92 PRESSAVG: 49200 466.77 -119.326 138.883 -119.326 617.011 -1.50404 142.629 3.29565 -1060.02 GPRESSAVG: 49200 472.717 -111.418 134.09 -117.51 609.842 0.315661 132.477 -3.09421 -1056.93 ENERGY: 49200 6356.9019 12145.8938 5109.4830 236.4381 -113644.5033 1239.3556 0.2159 0.0000 35248.4005 -53307.8146 308.8246 -88556.2151 -53119.1658 307.8715 -12244.3682 -232.1735 456191.4175 7.9209 8.5428 SMD 49300 -10.0663 -13.9354 5.18227 0 0 -103.271 PRESSURE: 49300 -11289.7 -365.026 228.52 -365.026 -11921.4 305.09 227.777 311.962 -12857.5 GPRESSURE: 49300 784.133 -454.326 145.458 -417.046 320.137 38.3797 244.159 198.189 -865.094 PRESSAVG: 49300 585.449 -54.0125 61.3972 -54.0125 549.916 122.171 62.524 128.84 -1194.55 GPRESSAVG: 49300 586.916 -61.4091 74.5461 -63.0347 564.13 106.02 60.7583 132.479 -1194.36 ENERGY: 49300 6397.0534 12167.3953 5082.5081 245.0975 -113402.6550 1112.3654 0.1227 0.0000 35077.8303 -53320.2823 307.3301 -88398.1126 -53135.9513 308.1784 -12022.8486 79.7253 456250.4916 -19.7288 -14.4365 SMD 49400 -9.63593 -13.9859 5.00455 0 0 -41.8789 PRESSURE: 49400 -11874.1 25.8547 292.994 25.8547 -12338.3 -44.8381 295.582 -32.4293 -13788.8 GPRESSURE: 49400 421.89 -73.7286 261.451 76.0938 200.929 -69.2817 209.187 -124.677 -1575.83 PRESSAVG: 49400 676.73 -82.9915 119.247 -82.9915 505.667 116.898 118.696 124.998 -1159.55 GPRESSAVG: 49400 682.096 -83.7594 117.371 -81.8236 502.589 129.794 126.833 130.272 -1160.15 ENERGY: 49400 6413.8553 12175.4568 4968.5324 250.6285 -113620.1698 1294.9418 0.5783 0.0000 35169.3862 -53346.7905 308.1323 -88516.1767 -53162.0334 307.8350 -12667.0658 -317.6696 456776.9981 7.6156 8.1791 SMD 49500 -9.94284 -13.9446 5.46889 0 0 -203.537 PRESSURE: 49500 -11736.5 -132.749 628.768 -132.749 -11802.6 235.993 638.416 245.923 -13144 GPRESSURE: 49500 791.939 -18.0698 582.577 15.1584 650.349 45.2126 359.53 -68.7089 -1082.77 PRESSAVG: 49500 600.188 -120.263 218.697 -120.263 557.667 126.386 226.194 137.125 -1088.16 GPRESSAVG: 49500 586.137 -110.35 216.264 -122.908 552.778 128.626 213.561 132.805 -1085.09 ENERGY: 49500 6450.4640 12192.2063 5026.3321 257.3267 -113650.6167 1331.4673 0.8740 0.0000 35102.3151 -53289.6311 307.5447 -88391.9463 -53102.5688 308.5245 -12227.6703 119.8391 456242.0686 23.2307 17.9422 SMD 49600 -10.1 -14.2948 5.46842 0 0 -203.719 PRESSURE: 49600 -11219.2 -146.411 -106.519 -146.411 -11952.9 69.4745 -90.5918 75.5859 -13870.2 GPRESSURE: 49600 995.951 -91.8209 -100.261 -32.809 635.642 17.4455 -21.0724 -128.631 -1708.07 PRESSAVG: 49600 679.241 -76.1091 117.861 -76.1091 542.304 31.106 131.282 40.9621 -1256.48 GPRESSAVG: 49600 675.891 -86.5732 108.982 -74.8275 541.11 24.6754 152.81 44.0157 -1262.11 ENERGY: 49600 6402.7601 12162.3164 5053.1621 225.0401 -113692.5656 1294.1274 1.3676 0.0000 35089.5437 -53464.2481 307.4328 -88553.7918 -53278.7765 308.0425 -12347.4438 -25.4932 455899.5485 -11.6441 -15.0359 SMD 49700 -10.1876 -14.582 5.36996 0 0 -169.864 PRESSURE: 49700 -11518.6 -196.417 167.293 -196.417 -12664.8 76.6737 182.423 84.4115 -13882.6 GPRESSURE: 49700 715.394 -197.745 -127.6 -250.909 -90.5205 -33.0083 51.1888 46.333 -1718.28 PRESSAVG: 49700 658.876 -74.4112 176.804 -74.4112 566.596 69.208 192.73 75.5137 -1290.09 GPRESSAVG: 49700 665.067 -73.3959 187.59 -66.8895 562.431 68.8376 176.879 73.0916 -1285.7 ENERGY: 49700 6432.1257 12244.0013 5060.1136 247.7099 -113771.8767 1153.9217 1.5679 0.0000 35248.3979 -53384.0387 308.8245 -88632.4365 -53194.7764 308.5138 -12688.6634 -364.4692 456409.2745 -21.5395 -19.4017 SMD 49800 -10.1084 -14.4559 5.26865 0 0 -135.016 PRESSURE: 49800 -11007.3 93.4365 495.415 93.4365 -12172.1 106.001 509.87 115.278 -13658 GPRESSURE: 49800 952.282 72.5514 244.164 13.5313 450.447 101.18 319.821 283.606 -1541.26 PRESSAVG: 49800 616.692 -89.5229 144.229 -89.5229 521.516 25.1989 157.374 32.9848 -1111.76 GPRESSAVG: 49800 614.682 -94.4189 131.265 -92.2079 521.413 38.8684 150.947 31.1282 -1117.24 ENERGY: 49800 6366.3457 12166.3556 5042.4748 238.3507 -113581.8634 1341.3553 1.3894 0.0000 35166.7133 -53258.8787 308.1089 -88425.5920 -53067.4807 309.1859 -12279.1364 -46.1779 456218.1723 8.8158 6.2842 SMD 49900 -10.0416 -14.2825 5.49319 0 0 -213.367 PRESSURE: 49900 -11369.4 -54.6898 189.946 -54.6898 -11735.8 269.673 207.785 275.39 -13258 GPRESSURE: 49900 571.485 -203.99 165.822 -89.8141 457.524 -14.8796 268.604 278.875 -1119.96 PRESSAVG: 49900 686.08 -36.4949 164.652 -36.4949 583.613 77.2496 180.149 84.1774 -1272.88 GPRESSAVG: 49900 682.638 -25.3411 171.654 -48.1889 582.093 61.1942 191.794 84.8369 -1275.69 ENERGY: 49900 6456.9421 12209.5684 5080.9975 224.4076 -113774.3169 1428.3220 1.4205 0.0000 35154.6201 -53218.0387 308.0029 -88372.6588 -53031.0142 307.6962 -12121.0590 -30.3156 455879.8899 -1.0629 -3.6526 SMDTITLE: TS CURRENT_POSITION FORCE SMD 50000 -9.89892 -13.8407 5.13888 0 0 -90.6277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 50000 -11358.7 -93.5813 722.027 -93.5813 -11190.7 166.502 741.103 174.645 -12958.4 GPRESSURE: 50000 943.264 -233.717 614.898 -132.683 927.045 72.8602 410.924 183.883 -716.953 PRESSAVG: 50000 577.856 -4.66415 342.57 -4.66415 612.944 147.796 360.703 156.407 -1284.69 GPRESSAVG: 50000 588.197 -15.8754 345.535 12.024 612.911 150.83 360.139 155.51 -1280.87 TIMING: 50000 CPU: 1139.98, 0.0227382/step Wall: 1139.98, 0.0227382/step, 37.5812 hours remaining, 175.324219 MB of memory 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 6376.5330 12275.0253 5010.1661 254.2152 -113815.6275 1432.2144 1.4622 0.0000 35400.8271 -53065.1842 310.1600 -88466.0113 -52872.6892 308.3594 -11835.9311 384.4522 455009.0108 -31.2980 -26.5877 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 -9.54083 -13.716 4.75596 -0 0 42.0477 PRESSURE: 50100 -11637 -207.646 -144.279 -207.646 -11810.9 -133.529 -128.407 -122.125 -13133.8 GPRESSURE: 50100 786.404 -152.813 -115.545 -157.072 646.821 -85.038 -10.365 -121.754 -941.631 PRESSAVG: 50100 625.047 5.74535 163.153 5.74535 552.738 25.9841 179.406 35.9416 -1172.07 GPRESSAVG: 50100 627.609 17.9906 167.43 4.73083 560.01 41.9049 185.246 26.4531 -1173.5 ENERGY: 50100 6416.3333 12358.2387 5039.6502 252.2647 -113717.3767 1212.1925 1.4645 0.0000 35370.2998 -53066.9330 309.8926 -88437.2327 -52883.5578 309.1875 -12193.8881 163.8647 454571.1500 1.9042 4.7063 SMD 50200 -9.92221 -13.5693 5.10032 0 0 -77.9278 PRESSURE: 50200 -11684.9 252.405 321.072 252.405 -12221.3 607.476 337.816 618.165 -13414.7 GPRESSURE: 50200 693.942 64.8975 308.899 72.429 197.623 299.455 367.778 262.144 -1290.43 PRESSAVG: 50200 798.238 -39.2657 213.995 -39.2657 487.64 247.394 230.993 256.606 -1203.96 GPRESSAVG: 50200 796.5 -51.7248 221.227 -51.1353 477.79 237.896 228.829 260.939 -1213.7 ENERGY: 50200 6378.5089 12243.2008 4988.2792 270.4445 -113432.7227 1219.1342 1.7740 0.0000 35168.0144 -53163.3667 308.1203 -88331.3810 -52982.5730 309.3336 -12440.2945 -132.9544 454561.9693 27.3049 20.1979 SMD 50300 -10.248 -13.4884 5.3645 0 0 -170.049 PRESSURE: 50300 -11836.1 -270.991 -278.987 -270.991 -11495.3 8.75285 -262.863 13.4518 -13156.8 GPRESSURE: 50300 703.22 -398.22 167.148 -193.818 888.565 -114.869 9.39082 68.7807 -969.203 PRESSAVG: 50300 706.637 -41.754 153.443 -41.754 470.098 146.066 169.097 155.264 -1154.12 GPRESSAVG: 50300 709.407 -34.2777 154.555 -37.7988 469.289 146.791 166.418 157.418 -1152.15 ENERGY: 50300 6423.7912 12152.9144 5073.7369 260.6111 -113635.6334 1345.1095 1.6004 0.0000 35129.5107 -53248.3591 307.7829 -88377.8699 -53070.8434 308.9046 -12162.7318 207.5272 454829.1187 7.5369 8.8480 SMD 50400 -10.154 -13.4116 4.9746 0 0 -34.9464 PRESSURE: 50400 -11229.7 49.6881 180.633 49.6881 -11548.6 -69.5952 184.864 -69.4217 -13492.8 GPRESSURE: 50400 819.265 -48.0364 331.442 -38.5235 513.846 -24.7657 196.585 80.0426 -1361.37 PRESSAVG: 50400 664.858 -73.1684 161.696 -73.1684 563.128 59.6461 171.51 60.337 -1196.14 GPRESSAVG: 50400 658.551 -63.0988 153.005 -73.9369 560.021 61.3154 174.765 63.5692 -1187.02 ENERGY: 50400 6380.2946 12218.6871 5085.0522 264.0519 -113809.5673 1336.7147 0.2458 0.0000 35240.3168 -53284.2042 308.7537 -88524.5210 -53092.1259 308.6220 -12090.3550 -9.4206 454445.2295 10.6166 10.5174 SMD 50500 -10.0591 -13.7313 5.30315 0 0 -149.432 PRESSURE: 50500 -11156.7 305.065 145.569 305.065 -11435.2 -222.149 153.056 -206.91 -13550.9 GPRESSURE: 50500 743.524 175.003 162.121 163.977 727.51 17.5035 299.849 -144.082 -1213.76 PRESSAVG: 50500 665.663 -110.352 173.42 -110.352 624.366 103.501 179.386 112.499 -1237.3 GPRESSAVG: 50500 662.95 -128.254 175.526 -101.423 633.928 101.061 178.076 115.884 -1242.18 ENERGY: 50500 6353.1232 12137.1968 5112.8206 272.7512 -113609.2632 1206.0579 0.7414 0.0000 35215.8524 -53310.7197 308.5394 -88526.5721 -53117.3843 307.9209 -12047.6005 85.7568 455315.4943 17.5758 18.2339 SMD 50600 -9.72322 -13.6042 5.09144 0 0 -76.2324 PRESSURE: 50600 -10543.5 -74.333 -146.71 -74.333 -11230 335.084 -134.223 343.074 -13531.6 GPRESSURE: 50600 1491.91 42.5488 -202.361 46.0848 986.909 297.626 -45.3416 75.9232 -1074.23 PRESSAVG: 50600 780.077 -76.4671 228.676 -76.4671 635.029 88.6285 239.82 99.9716 -1468.07 GPRESSAVG: 50600 779.886 -75.6607 224.388 -84.9323 634.983 75.9564 237.178 97.7538 -1465.8 ENERGY: 50600 6488.5577 12203.2167 5053.6382 259.6871 -113777.5867 1471.8461 0.7717 0.0000 35004.2379 -53295.6313 306.6854 -88299.8692 -53115.4795 307.2586 -11768.3806 468.1974 454298.3984 -17.6537 -16.9755 SMD 50700 -10.3354 -13.3836 5.50307 0 0 -219.578 PRESSURE: 50700 -11563.2 -248.471 398.299 -248.471 -11736.3 164.005 410.336 183.804 -13900.7 GPRESSURE: 50700 695.99 -225.676 137.452 -215.961 639.858 -11.8668 130.686 35.9342 -1295.71 PRESSAVG: 50700 750.739 -173.746 138.196 -173.746 604.711 127.428 150.87 142.636 -1367.26 GPRESSAVG: 50700 759 -162.403 137.65 -178.518 601.663 145.57 148.793 136.702 -1357.94 ENERGY: 50700 6372.2249 12199.6165 5091.1014 268.9641 -113572.1962 1239.5652 1.3398 0.0000 34990.5145 -53408.8697 306.5651 -88399.3841 -53221.1620 307.4343 -12400.0719 13.3805 454880.2985 -3.9371 0.9063 SMD 50800 -10.6249 -13.8127 5.53279 0 0 -230.251 PRESSURE: 50800 -11048.4 -55.4009 221.896 -55.4009 -11998.1 287.624 237.067 304.236 -13482.1 GPRESSURE: 50800 839.773 -123.431 191.284 -2.84467 645.177 -13.2647 46.4448 -57.5447 -1134.39 PRESSAVG: 50800 705.053 -85.9356 111.053 -85.9356 648.745 50.952 125.493 70.6831 -1329.54 GPRESSAVG: 50800 700.363 -88.4553 110.637 -73.562 660.566 42.1456 130.122 81.5811 -1343.97 ENERGY: 50800 6303.7739 12346.9362 5096.6803 256.3963 -113657.1898 1292.3572 1.5560 0.0000 35026.3004 -53333.1896 306.8787 -88359.4900 -53141.5772 307.7624 -12176.1805 116.8536 454589.6155 8.0849 5.6519 SMD 50900 -10.2638 -14.1694 5.12831 0 0 -90.0825 PRESSURE: 50900 -11947.3 2.86939 132.385 2.86939 -11888.4 500.722 140.414 506.31 -13967.6 GPRESSURE: 50900 245.728 4.13103 164.633 217.268 374.542 380.045 97.2862 231.417 -1677.9 PRESSAVG: 50900 694.907 -70.3063 183.336 -70.3063 705.11 105.895 193.813 118.176 -1356.25 GPRESSAVG: 50900 698.895 -69.7324 189.451 -79.3899 688.952 114.677 179.342 108.832 -1349.16 ENERGY: 50900 6424.7089 12318.8161 5080.4340 249.7579 -113656.4713 1128.5647 1.0399 0.0000 35228.3319 -53224.8179 308.6487 -88453.1497 -53046.8124 309.0907 -12601.1209 -352.5437 455253.1850 14.5899 12.8952 SMD 51000 -10.4248 -13.5134 4.97583 0 0 -37.461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 51000 -11390.1 -397.778 113.427 -397.778 -10985.8 41.5839 124.695 39.0764 -13459.7 GPRESSURE: 51000 705.932 -301.741 21.1282 -99.1587 1215.04 20.4716 60.9843 97.7209 -1145.43 PRESSAVG: 51000 665.25 -67.4096 84.623 -67.4096 596.93 176.56 91.3239 177.135 -1319.47 GPRESSAVG: 51000 668.065 -64.0674 79.1081 -62.8698 602.315 178.257 93.0259 184.345 -1319.36 TIMING: 51000 CPU: 1162.62, 0.0226331/step Wall: 1162.62, 0.0226331/step, 37.4012 hours remaining, 175.324219 MB of memory 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 6381.5737 12315.7066 5074.6093 251.4149 -113778.3197 1368.0315 0.9888 0.0000 35177.1339 -53208.8610 308.2002 -88385.9949 -53031.7171 308.9485 -11945.1720 258.5123 455330.1721 -19.0967 -16.3260 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 -10.3381 -13.0987 5.39624 0 0 -183.856 PRESSURE: 51100 -11323.7 -23.7567 -96.281 -23.7567 -10930.8 112.044 -96.1214 112.306 -13259.6 GPRESSURE: 51100 810.927 157.869 -247.082 60.4116 964.412 225.013 93.7051 256.759 -1008.03 PRESSAVG: 51100 659.997 20.0648 139.887 20.0648 628.973 101.607 146.511 97.9853 -1303.72 GPRESSAVG: 51100 657.448 14.0559 144.884 12.7558 628.92 104.351 152.543 98.8224 -1310.19 ENERGY: 51100 6362.7546 12229.3369 5016.7038 242.5948 -113468.4306 1178.8557 1.3304 0.0000 35118.5344 -53318.3200 307.6868 -88436.8544 -53129.9092 309.2790 -11838.0334 255.7702 455715.4022 -4.9182 -7.9396 SMD 51200 -10.4796 -13.3198 5.50003 0 0 -220.259 PRESSURE: 51200 -11662.7 12.1386 396.078 12.1386 -11331.2 425.88 397.749 428.917 -13943.4 GPRESSURE: 51200 618.764 98.2054 536.084 153.428 583.187 332.158 240.006 355.785 -1578.85 PRESSAVG: 51200 576.458 110.421 167.111 110.421 702.863 114.79 165.976 118.752 -1334.93 GPRESSAVG: 51200 571.543 102.94 161.378 111.729 705.214 108.167 169.675 111.878 -1337.74 ENERGY: 51200 6456.7658 12341.4240 5041.5477 242.3607 -113751.6909 1256.9696 1.0336 0.0000 35239.8809 -53171.7087 308.7499 -88411.5896 -52981.7401 309.0468 -12312.4164 -125.6337 454663.3643 -18.5375 -20.3283 SMD 51300 -10.349 -13.7065 5.23436 0 0 -128.315 PRESSURE: 51300 -11773.8 -368.847 97.9405 -368.847 -11090.2 177.786 106.51 183.704 -14087.6 GPRESSURE: 51300 723.41 -148.078 89.624 -141.269 874.913 -37.164 -0.486485 21.0633 -1427.01 PRESSAVG: 51300 594.302 -33.8731 52.5881 -33.8731 711.798 145.117 56.8885 148.997 -1322.49 GPRESSAVG: 51300 599.625 -21.4553 56.8758 -30.7049 710.162 139.303 47.0117 152.384 -1315.63 ENERGY: 51300 6468.1585 12358.2673 5033.0336 253.0847 -113816.8430 1405.6425 1.3485 0.0000 35050.9371 -53246.3708 307.0945 -88297.3079 -53065.4256 309.2073 -12317.1817 57.1040 453411.0903 -5.4623 -1.9468 SMD 51400 -10.3643 -13.6352 4.91846 0 0 -18.9193 PRESSURE: 51400 -11618.7 -105.038 139.348 -105.038 -11068.2 251.51 154.804 265.117 -13251.5 GPRESSURE: 51400 757.615 -44.6369 259.44 -122.904 765.553 89.3776 214.524 130.531 -1118.69 PRESSAVG: 51400 598.868 -98.4309 192.242 -98.4309 793.821 49.4632 203.478 57.793 -1408.68 GPRESSAVG: 51400 600.434 -107.54 191.271 -100.324 792.817 55.3806 215.889 56.1155 -1408.86 ENERGY: 51400 6387.4833 12431.1330 5061.4952 226.8731 -113464.6389 1225.4401 1.7644 0.0000 34928.8148 -53201.6349 306.0246 -88130.4497 -53020.9680 309.0964 -11979.4565 134.8254 455417.4625 -5.3299 -5.2030 SMD 51500 -10.6673 -12.8803 5.21221 0 0 -121.313 PRESSURE: 51500 -11764.8 23.5786 -49.5588 23.5786 -11324.3 70.8235 -40.0309 84.4506 -13532.2 GPRESSURE: 51500 582.049 24.3886 60.1716 -33.7494 697.541 -59.0747 253.244 -14.3176 -1417.3 PRESSAVG: 51500 695.297 -60.7162 5.24976 -60.7162 741.044 98.0871 16.2344 112.992 -1476.29 GPRESSAVG: 51500 691.279 -55.4356 0.412059 -65.8742 742.362 98.1887 10.1375 114.591 -1484.87 ENERGY: 51500 6434.5477 12296.0095 5057.0540 246.3244 -113735.4957 1288.2769 1.3374 0.0000 35199.4760 -53212.4698 308.3959 -88411.9458 -53018.4362 308.5798 -12207.0965 -45.9040 455428.4748 -13.3165 -17.0750 SMD 51600 -10.7331 -12.4542 5.57814 0 0 -248.784 PRESSURE: 51600 -11688.4 55.7445 398.814 55.7445 -11418.2 597.1 411.505 608.023 -13511.2 GPRESSURE: 51600 497.361 -87.284 396.88 -67.2457 624.76 317.082 365.996 465.128 -1423.26 PRESSAVG: 51600 702.991 -88.5425 179.206 -88.5425 699.545 150.961 188.954 162.294 -1309.97 GPRESSAVG: 51600 695.965 -94.2325 181.896 -76.6694 705.395 145.726 183.919 163.826 -1300.11 ENERGY: 51600 6446.3282 12254.4205 5034.0010 248.9454 -113463.2440 1191.7988 1.4293 0.0000 35102.6972 -53183.6236 307.5480 -88286.3208 -52998.9379 307.8415 -12205.9414 -100.3799 456326.1215 30.8555 33.7501 SMD 51700 -10.7542 -12.6194 5.48143 0 0 -215.535 PRESSURE: 51700 -11176.6 -69.5858 131.059 -69.5858 -11220.3 404.507 139.933 413.532 -13575.7 GPRESSURE: 51700 922.379 -156.333 74.7982 -22.8234 586.075 42.5318 18.3571 143.373 -1493.25 PRESSAVG: 51700 615.433 -57.1693 196.874 -57.1693 638.177 83.5343 205.93 93.5803 -1284.53 GPRESSAVG: 51700 622.535 -46.5076 192.364 -67.6444 637.784 85.0216 203.523 95.2981 -1289.59 ENERGY: 51700 6463.9998 12263.1954 5074.6227 258.1565 -113842.5033 1398.8752 0.6716 0.0000 35304.6121 -53078.3700 309.3171 -88382.9821 -52895.5155 309.2545 -11990.8528 5.0682 456151.6202 -10.3071 -9.7586 SMD 51800 -10.3729 -13.0965 5.30561 0 0 -154.801 PRESSURE: 51800 -11330.8 24.1913 335.244 24.1913 -11765.5 489.961 347.114 497.881 -13195 GPRESSURE: 51800 823.167 77.1706 33.4478 49.5995 624.354 202.314 214.032 275.693 -774.999 PRESSAVG: 51800 675.476 3.58323 174.273 3.58323 633.355 125.839 182.766 135.57 -1331.37 GPRESSAVG: 51800 673.139 2.32313 172.596 4.1963 624.507 122.942 187.27 138.442 -1327.06 ENERGY: 51800 6378.0705 12153.0757 5125.8234 237.0112 -113606.7471 1267.9225 0.5881 0.0000 35287.4034 -53156.8523 309.1663 -88444.2557 -52970.4027 309.4139 -12097.0896 224.1740 456100.5247 -7.5131 -9.8060 SMD 51900 -9.88539 -13.4124 4.90665 0 0 -16.5524 PRESSURE: 51900 -11206.4 -146.305 244.06 -146.305 -12016.1 67.2689 256.577 73.1923 -13773.6 GPRESSURE: 51900 725.234 -124.725 -111.807 181.177 528.906 -261.08 -5.25775 -29.1875 -1325.34 PRESSAVG: 51900 679.668 -87.1755 7.85027 -87.1755 558.834 12.4955 19.8094 15.785 -1219.41 GPRESSAVG: 51900 681.781 -89.8522 14.6623 -78.8048 567.72 17.7934 24.5632 16.5951 -1219.47 ENERGY: 51900 6471.6580 12177.1075 5101.4940 251.1859 -113801.2303 1382.7077 1.3105 0.0000 35242.4469 -53173.3199 308.7724 -88415.7668 -52987.7735 309.6679 -12332.0367 -23.7346 455098.2804 6.3637 10.0093 SMD 52000 -9.82532 -13.0749 5.08015 0 0 -77.175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 52000 -10847.3 86.8726 191.549 86.8726 -11808.2 451.031 212.225 449.896 -14126 GPRESSURE: 52000 994.475 -165.226 92.333 -39.5088 335.136 340.171 186.273 324.535 -1828.2 PRESSAVG: 52000 872.499 7.5567 187.362 7.5567 596.749 40.6297 202.45 40.4666 -1442.83 GPRESSAVG: 52000 870.973 -4.02644 182.268 1.20196 594.414 36.6234 204.518 27.8116 -1442.97 TIMING: 52000 CPU: 1185.39, 0.0227749/step Wall: 1185.39, 0.0227749/step, 37.6292 hours remaining, 175.324219 MB of memory 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 6423.8547 12333.1444 5099.5215 259.8065 -113768.7101 1393.1729 2.1590 0.0000 35047.1999 -53209.8511 307.0618 -88257.0510 -53024.4829 308.7985 -12260.4986 -166.1974 456234.8828 8.8062 7.4735 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 -10.1033 -12.9707 5.42258 0 0 -196.479 PRESSURE: 52100 -11776.5 168.671 248.969 168.671 -11996.5 198.964 264.712 202.811 -13896.5 GPRESSURE: 52100 553.222 57.1155 145.885 -68.8154 399.916 159.423 362.733 194.914 -1541.76 PRESSAVG: 52100 952.75 63.0472 59.7852 63.0472 561.52 123.459 79.1163 126.051 -1346.87 GPRESSAVG: 52100 964.003 66.7714 64.3965 68.6379 559.86 116.007 86.6293 143.282 -1351.6 ENERGY: 52100 6470.9517 12226.6726 5059.6910 229.4992 -113530.7994 1232.8038 1.8594 0.0000 35139.1791 -53170.1426 307.8676 -88309.3216 -52990.6091 308.6345 -12556.5074 -196.2082 455922.6570 55.7986 57.4206 SMD 52200 -9.54211 -13.3543 5.00385 0 0 -51.3626 PRESSURE: 52200 -10648.7 270.597 191.382 270.597 -11356.9 18.6856 200.466 21.4008 -13719.7 GPRESSURE: 52200 1242.21 144.807 277.954 110.376 956.2 -9.61621 261.775 -113.203 -1199.37 PRESSAVG: 52200 771.898 26.5543 178.773 26.5543 530.729 91.4218 191.521 93.3604 -1347.03 GPRESSAVG: 52200 761.94 41.6466 172.127 18.3639 532.792 101.161 181.085 78.9684 -1346.67 ENERGY: 52200 6465.5718 12240.7461 5052.0221 255.9710 -113543.7388 1285.1494 0.5434 0.0000 35125.0923 -53118.6427 307.7442 -88243.7350 -52937.0344 308.5526 -11908.4164 333.0145 455327.3066 -14.8018 -17.3122 LDB: ============= START OF LOAD BALANCING ============== 1198.56 LDB: ============== END OF LOAD BALANCING =============== 1198.56 SMD 52300 -9.75135 -13.408 4.90877 0 0 -18.68 PRESSURE: 52300 -11131.6 -177.552 52.8206 -177.552 -12429.9 154.269 62.7248 153.909 -13960 GPRESSURE: 52300 766.031 -175.759 169.21 -247.983 61.9659 74.0455 55.1095 -76.1955 -1683.89 PRESSAVG: 52300 858.771 -30.4169 114.007 -30.4169 607.754 29.6666 122.844 28.9297 -1386.94 GPRESSAVG: 52300 853.057 -43.8674 117.396 -28.5941 606.701 27.9054 132.365 28.0407 -1382.81 ENERGY: 52300 6461.8224 12188.3109 5081.2490 247.5641 -113528.9000 1075.9132 0.8005 0.0000 35377.3736 -53095.8664 309.9545 -88473.2400 -52910.2164 309.2129 -12507.1608 -285.2966 456110.0289 26.5291 25.6481 LDB: ============= START OF LOAD BALANCING ============== 1200.83 LDB: TIME 1200.83 LOAD: AVG 1.54794 MAX 1.60833 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26934 LDB: TIME 1200.83 LOAD: AVG 1.54794 MAX 1.60833 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26934 LDB: ============== END OF LOAD BALANCING =============== 1200.83 SMD 52400 -10.1063 -12.9869 4.98921 0 0 -46.9707 PRESSURE: 52400 -11457.1 -222.262 252.43 -222.262 -11248.1 156.961 258.374 154.759 -13474.3 GPRESSURE: 52400 1042.12 -336.984 145.998 71.9651 1217.29 -68.9071 182.456 42.4226 -919.524 PRESSAVG: 52400 750.883 -98.5525 43.3638 -98.5525 556.77 -5.26882 51.0291 -5.8922 -1426.79 GPRESSAVG: 52400 759.255 -100.075 54.2553 -96.2411 556.231 -3.52035 42.597 0.800936 -1421.5 ENERGY: 52400 6491.8733 12129.6490 5014.5177 247.0100 -113793.3365 1503.2755 0.3949 0.0000 35307.6908 -53098.9252 309.3440 -88406.6160 -52915.8695 309.2445 -12059.8134 446.6308 454508.5646 -39.7138 -35.3391 SMD 52500 -10.2323 -12.8319 4.91082 0 0 -20.0855 PRESSURE: 52500 -12119.4 -27.6528 -141.696 -27.6528 -11565.3 4.43253 -131.531 0.553129 -14065.6 GPRESSURE: 52500 220.612 -191.93 -74.8088 -98.7922 466.652 -75.8619 -206.525 -143.726 -1452.35 PRESSAVG: 52500 828.238 -14.3092 66.7111 -14.3092 718.713 42.7206 73.2247 37.4296 -1446.94 GPRESSAVG: 52500 825.82 -9.72618 68.2149 -21.5872 707.241 47.4666 69.8918 40.2835 -1455.11 ENERGY: 52500 6399.7111 12298.6918 5036.7390 267.4096 -113235.3143 1017.8769 0.7175 0.0000 35117.0675 -53097.1008 307.6739 -88214.1683 -52908.3323 309.2191 -12583.4254 -255.0296 455323.3193 33.3366 25.9824 SMD 52600 -9.95957 -12.8624 5.02413 0 0 -59.7988 PRESSURE: 52600 -11400.7 583.523 41.9711 583.523 -10998.8 74.3054 47.8816 66.0394 -13807.3 GPRESSURE: 52600 539.721 233.866 177.702 254.109 995.569 33.5387 302.607 17.9102 -1180.79 PRESSAVG: 52600 755.452 10.1162 44.6452 10.1162 771.008 24.8017 54.6855 19.1493 -1540.34 GPRESSAVG: 52600 751.64 12.9681 43.2949 19.148 774.218 18.7418 61.3094 14.2501 -1540.72 ENERGY: 52600 6281.4854 12225.2580 4987.1418 266.4334 -113383.8029 1307.2481 0.6348 0.0000 35283.5547 -53032.0467 309.1326 -88315.6014 -52839.5114 309.8014 -12068.9324 118.1660 455801.1370 -4.6276 -4.9548 SMD 52700 -9.36509 -12.8848 4.87639 0 0 -8.82079 PRESSURE: 52700 -11017.8 114.236 -241.604 114.236 -10848 -376.485 -237.15 -385.693 -13356.7 GPRESSURE: 52700 1075.1 134.259 -71.3576 -59.5639 1076.52 -258.471 -188.916 -238.159 -1060.52 PRESSAVG: 52700 806.585 -69.9405 31.3291 -69.9405 672.566 -37.748 35.554 -47.5486 -1435.07 GPRESSAVG: 52700 809.501 -74.0807 31.2971 -62.6909 677.118 -41.3524 32.8463 -53.4143 -1433.32 ENERGY: 52700 6423.0097 12238.1819 5010.8258 228.3506 -113283.7287 1137.4740 0.5086 0.0000 35205.9726 -53039.4056 308.4528 -88245.3782 -52848.3949 309.3047 -11740.8602 363.6959 455883.7692 14.6940 17.7681 SMD 52800 -9.50402 -12.7243 4.92224 0 0 -25.0946 PRESSURE: 52800 -11201.5 98.7956 -36.8143 98.7956 -11396.6 293.786 -33.3698 293.409 -13753.1 GPRESSURE: 52800 640.956 -119.726 136.595 -102.503 633.334 381.655 -46.8092 51.8165 -1460.65 PRESSAVG: 52800 723.536 29.7655 18.2224 29.7655 714.242 -52.8149 23.4636 -58.799 -1412.11 GPRESSAVG: 52800 721.538 32.3372 12.4185 16.1622 716.098 -47.7421 23.881 -52.0106 -1408.73 ENERGY: 52800 6430.3925 12181.6447 5031.8803 263.7799 -113614.6017 1248.5116 0.8851 0.0000 35356.9278 -53100.5798 309.7754 -88457.5076 -52905.5073 309.0021 -12117.1084 -62.1217 456398.7013 8.5547 9.6355 SMD 52900 -9.92277 -12.8257 5.02934 0 0 -62.6476 PRESSURE: 52900 -11494.3 72.3507 -75.4178 72.3507 -10999 -117.963 -70.6312 -122.561 -14104 GPRESSURE: 52900 524.58 3.94332 48.8518 113.593 960.132 -97.4191 8.41318 -209.836 -1766.55 PRESSAVG: 52900 796.705 -46.5316 13.0803 -46.5316 586.97 4.23231 18.4212 4.10714 -1464.99 GPRESSAVG: 52900 801.447 -47.1766 13.4686 -42.7093 576.366 6.09384 20.4088 -7.64012 -1466.02 ENERGY: 52900 6437.3735 12291.7485 5074.3061 276.7508 -113735.3180 1367.1189 1.1247 0.0000 35223.6287 -53063.2669 308.6075 -88286.8956 -52874.1060 309.1167 -12199.1254 -93.9457 457003.5071 -27.1063 -29.4012 SMD 53000 -10.0027 -13.6842 5.1054 0 0 -89.421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 53000 -11216.1 -267.078 121.366 -267.078 -11679.8 -191.949 116.348 -189.787 -13206.1 GPRESSURE: 53000 846.927 -148.367 115.589 -193.932 688.273 -75.1925 -59.9209 -47.4196 -1094.83 PRESSAVG: 53000 701.209 -111.985 79.5742 -111.985 562.578 -86.814 78.0353 -86.6628 -1321.6 GPRESSAVG: 53000 701.8 -102.021 81.0304 -110.138 576.06 -89.835 83.3304 -80.8876 -1324.69 TIMING: 53000 CPU: 1208.06, 0.0226691/step Wall: 1208.06, 0.0226691/step, 37.448 hours remaining, 175.324219 MB of memory 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 6525.5405 12315.2987 5041.5596 255.1772 -113712.3584 1352.6956 1.6005 0.0000 35175.2824 -53045.2040 308.1839 -88220.4864 -52858.4483 309.9774 -12034.0291 146.7906 457447.6508 -19.2723 -15.6082 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 -9.99424 -14.0631 5.15125 0 0 -105.696 PRESSURE: 53100 -11297.4 -199.525 -1.47969 -199.525 -11522.8 14.587 -0.0787676 20.8996 -13727 GPRESSURE: 53100 838.554 -89.3228 59.8745 -94.5247 825.941 16.0464 -123.862 -77.2631 -1439.33 PRESSAVG: 53100 758.9 -61.8457 62.8333 -61.8457 634.602 47.4012 57.768 53.5527 -1405.74 GPRESSAVG: 53100 750.135 -71.3383 60.2202 -61.5208 635.761 42.9283 46.1594 53.3353 -1402.45 ENERGY: 53100 6427.7014 12208.0714 5037.6757 257.6459 -113565.2400 1419.7037 1.4363 0.0000 35105.5872 -53107.4184 307.5733 -88213.0056 -52920.1927 309.3978 -12182.4097 75.0560 457919.8776 -4.0798 -5.5196 SMD 53200 -10.2994 -13.6479 5.1698 0 0 -112.486 PRESSURE: 53200 -11683.6 -428.649 -296.529 -428.649 -12357.8 -127.26 -299.581 -126.004 -13978.4 GPRESSURE: 53200 128.487 -286.085 -235.356 -326.974 116.491 -24.118 -162.625 -143.166 -1839.79 PRESSAVG: 53200 715.051 -35.6582 -80.3691 -35.6582 607.34 127.394 -80.9874 129.687 -1378.77 GPRESSAVG: 53200 720.826 -27.3772 -72.0584 -26.7811 601.585 124.169 -77.9973 138.22 -1385.52 ENERGY: 53200 6429.4908 12282.3633 5073.5559 274.6760 -113301.6278 1063.0793 0.8512 0.0000 35086.6256 -53090.9857 307.4072 -88177.6113 -52903.4595 308.4508 -12673.2621 -531.6033 458375.4120 -18.7916 -21.0371 SMD 53300 -10.315 -13.1719 5.43888 0 0 -206.31 PRESSURE: 53300 -11339.3 10.0802 -34.8762 10.0802 -11748.6 -60.2939 -44.4171 -61.4366 -13942.4 GPRESSURE: 53300 593.848 94.7535 288.437 73.2869 555.715 30.1144 -128.217 17.9399 -1633.34 PRESSAVG: 53300 786.739 -44.7016 21.9416 -44.7016 697.183 -3.98068 13.949 -4.76949 -1395.33 GPRESSAVG: 53300 789.337 -53.2785 11.5619 -59.8023 702.363 -1.18689 9.56839 -9.03063 -1395.39 ENERGY: 53300 6421.8783 12263.8073 5059.6558 244.6162 -113496.2419 1170.6935 0.7840 0.0000 35141.3329 -53193.4740 307.8865 -88334.8069 -53006.5427 308.5404 -12343.4190 -161.2578 456957.8035 29.5294 32.1033 SMD 53400 -10.3079 -13.1612 5.97511 0 0 -392.942 PRESSURE: 53400 -11294.3 -238.973 -365.033 -238.973 -11943.4 -136.714 -361.78 -132.47 -13542.1 GPRESSURE: 53400 854.264 -262.673 -328.047 -105.359 557.513 -191.393 -136.612 -43.3262 -1398.68 PRESSAVG: 53400 673.28 -91.2592 -84.0376 -91.2592 614.027 105.773 -89.71 107.334 -1280.11 GPRESSAVG: 53400 674.353 -95.303 -76.7717 -84.159 603.836 105.339 -86.6032 109.12 -1273.42 ENERGY: 53400 6469.4834 12367.9550 5036.3922 249.6909 -113748.9028 1330.7137 0.1933 0.0000 35093.6435 -53200.8307 307.4687 -88294.4743 -53019.6158 308.7191 -12259.9363 4.3668 456562.1554 2.3990 1.5910 SMD 53500 -10.1075 -13.5122 5.75608 0 0 -317.201 PRESSURE: 53500 -11748 11.7858 -384.649 11.7858 -11754.8 200.436 -377.765 205.704 -13948.7 GPRESSURE: 53500 443.311 -72.8861 -209.409 -106.135 641.718 109.074 -343.315 116.768 -1477.62 PRESSAVG: 53500 650.529 -91.4256 -46.879 -91.4256 599.362 31.0317 -42.2526 35.8913 -1290.77 GPRESSAVG: 53500 650.82 -85.2404 -48.5022 -92.958 608.065 34.7508 -31.6112 21.0638 -1297.59 ENERGY: 53500 6467.8731 12031.6987 5063.2199 240.7615 -113442.1407 1232.1180 0.6582 0.0000 35183.7499 -53222.0614 308.2581 -88405.8113 -53032.9292 308.5990 -12483.8324 -130.8633 457561.8423 -13.6264 -12.9001 SMD 53600 -10.1216 -13.9873 5.20056 0 0 -124.561 PRESSURE: 53600 -11459.5 -83.4865 -166.368 -83.4865 -11694.6 -446.772 -160.453 -449.115 -13246.8 GPRESSURE: 53600 778.44 -108.336 -118.328 -127.696 692.543 -410.324 -183.182 -187.391 -1049.48 PRESSAVG: 53600 602.969 -27.3302 -48.5956 -27.3302 674.316 45.918 -40.2958 45.6279 -1322.56 GPRESSAVG: 53600 601.974 -33.9684 -46.0222 -29.0905 674.385 48.9374 -51.0674 52.777 -1317.61 ENERGY: 53600 6334.0070 12087.8505 5096.8895 246.0465 -113685.8133 1425.7130 0.7676 0.0000 35392.1042 -53102.4350 310.0836 -88494.5393 -52910.0551 308.7155 -12133.6086 140.5007 456626.7097 -15.0931 -13.7509 SMD 53700 -10.4785 -14.4133 5.0575 0 0 -75.2105 PRESSURE: 53700 -11744.1 -66.3757 -68.0953 -66.3757 -12323.7 341.738 -64.1036 355.043 -13319.3 GPRESSURE: 53700 429.56 -18.3926 15.2277 149.303 354.728 352.178 -20.4568 204.345 -1334.43 PRESSAVG: 53700 691.901 -74.3913 -14.992 -74.3913 661.122 -74.6133 -12.4213 -67.7758 -1335.98 GPRESSAVG: 53700 690.304 -73.2167 -17.4059 -81.159 656.085 -82.3047 -16.9497 -63.6459 -1340.1 ENERGY: 53700 6307.6591 12274.5607 5020.5695 256.2874 -113497.2910 1212.8680 0.7620 0.0000 35353.7005 -53070.8838 309.7471 -88424.5844 -52883.5707 309.4174 -12462.3468 -183.3800 455994.2316 5.6803 2.0960 SMD 53800 -10.4099 -14.1149 4.76458 0 0 26.2013 PRESSURE: 53800 -11983.6 -76.3409 17.6549 -76.3409 -11927.4 197.662 21.185 214.961 -13884.3 GPRESSURE: 53800 214.175 88.5416 -153.517 19.0444 297.154 172.512 -45.9117 83.6754 -1673.11 PRESSAVG: 53800 645.308 -44.6592 -41.1777 -44.6592 766.99 1.94896 -38.7679 18.3338 -1365.67 GPRESSAVG: 53800 648.346 -49.7992 -44.7425 -35.6924 760.475 3.13653 -42.397 22.6089 -1362.61 ENERGY: 53800 6361.1193 12207.7451 5077.9165 253.3140 -113222.1059 995.2614 1.1956 0.0000 35289.0314 -53036.5226 309.1805 -88325.5540 -52846.6927 308.6569 -12598.4294 -387.2594 457321.1154 15.5422 15.4032 SMD 53900 -10.6792 -13.5117 4.99014 0 0 -52.5043 PRESSURE: 53900 -11224.1 -94.294 282.726 -94.294 -11124.7 308.619 283.162 315.996 -13202.3 GPRESSURE: 53900 914.648 91.3331 291.135 68.7362 865.7 171.856 338.543 293.791 -975.079 PRESSAVG: 53900 612.675 -47.1382 -58.3873 -47.1382 719.56 3.83825 -55.7171 13.7778 -1303.55 GPRESSAVG: 53900 604.55 -39.75 -48.7127 -48.2269 723.335 7.57675 -49.8962 11.4896 -1301.29 ENERGY: 53900 6375.8978 12307.3652 5007.5685 258.6192 -113558.9282 1478.0820 0.7192 0.0000 35114.7807 -53015.8955 307.6539 -88130.6762 -52828.8101 309.2716 -11850.3726 268.4234 456151.8748 9.5617 8.8641 SMD 54000 -10.4844 -13.1774 4.96981 0 0 -45.7911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 54000 -11123.2 11.8462 265.605 11.8462 -10811.3 38.4163 267.321 44.235 -12906.8 GPRESSURE: 54000 1027.03 -82.1199 74.2877 35.7944 1183.11 -183.727 146.959 144.787 -645.706 PRESSAVG: 54000 631.494 -5.8861 -36.0927 -5.8861 690.987 -3.30192 -35.9944 5.30236 -1353.13 GPRESSAVG: 54000 638.647 -8.5826 -42.7501 2.38132 693.188 -5.26204 -27.5221 6.62241 -1351.92 TIMING: 54000 CPU: 1230.78, 0.0227209/step Wall: 1230.78, 0.0227209/step, 37.5274 hours remaining, 175.324219 MB of memory 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 6322.5107 12216.9123 5025.9000 253.2806 -113681.4741 1546.6496 0.7617 0.0000 35271.3917 -53044.0675 309.0260 -88315.4592 -52864.2251 309.2165 -11613.7480 521.4767 456001.2004 -10.2155 -6.6965 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 -9.92697 -13.2908 4.86701 0 0 -10.4248 PRESSURE: 54100 -11251.5 97.8895 -78.9957 97.8895 -11576.8 -82.2382 -82.435 -79.6548 -13933.9 GPRESSURE: 54100 769.886 198.005 -112.985 -52.4773 656.452 114.291 -184.673 29.486 -1482.72 PRESSAVG: 54100 666.711 -24.68 -95.357 -24.68 653.953 95.2484 -98.5434 100.326 -1360.19 GPRESSAVG: 54100 665.455 -24.0793 -100.438 -25.6188 656.871 108.715 -98.2333 87.2465 -1355.35 ENERGY: 54100 6284.5631 12269.0401 5077.4269 232.7379 -113354.7321 1207.5913 0.4741 0.0000 35190.6366 -53092.2620 308.3185 -88282.8986 -52900.7676 308.3000 -12254.0539 -18.7947 457001.5650 -13.1749 -11.0095 SMD 54200 -10.0771 -13.7358 5.24915 0 0 -143.527 PRESSURE: 54200 -12185.7 -22.0559 83.2613 -22.0559 -11732.8 -195.434 76.1503 -188.85 -14225.5 GPRESSURE: 54200 111.179 -135.36 102.673 57.5074 620.896 -240.951 174.813 -17.7788 -1798.71 PRESSAVG: 54200 686.573 13.0099 -52.9916 13.0099 781.983 90.6065 -58.3076 92.8337 -1401.39 GPRESSAVG: 54200 679.892 17.5469 -55.0714 10.4658 784.32 69.2736 -65.262 96.2882 -1399.49 ENERGY: 54200 6389.2293 12241.3276 5057.1268 245.7307 -113252.6220 1091.6855 0.3696 0.0000 35161.6851 -53065.4674 308.0648 -88227.1524 -52877.9626 307.7156 -12714.6641 -355.5444 456842.8151 22.3876 21.5735 SMD 54300 -10.2171 -13.7867 5.42388 0 0 -204.574 PRESSURE: 54300 -12000.6 33.3947 -239.772 33.3947 -11498.1 -46.5906 -248.528 -40.1649 -13473.1 GPRESSURE: 54300 614.408 -46.5278 -160.003 -140.5 851.388 89.1008 72.2887 101.859 -1237.69 PRESSAVG: 54300 482.979 -67.7067 -133.994 -67.7067 762.3 -38.6505 -145.259 -27.3759 -1330.79 GPRESSAVG: 54300 495.543 -70.0242 -131.092 -68.3361 754.961 -33.5785 -138.784 -24.5674 -1343.69 ENERGY: 54300 6362.9361 12248.4186 5044.0514 261.1379 -113380.9546 1204.2699 0.5845 0.0000 35199.3150 -53060.2413 308.3945 -88259.5563 -52879.9921 308.7495 -12323.9413 76.0357 455981.5042 -28.5031 -31.0618 SMD 54400 -10.2215 -13.5848 5.26276 0 0 -148.948 PRESSURE: 54400 -11520.9 -98.994 -54.4871 -98.994 -11104.2 101.28 -66.2767 105.908 -13734.1 GPRESSURE: 54400 844.885 -213.193 33.7793 -15.4504 983.276 34.4434 -0.652303 87.7565 -1292.27 PRESSAVG: 54400 683.24 -21.4044 51.8991 -21.4044 713.041 84.0894 41.7579 90.2671 -1362.82 GPRESSAVG: 54400 682.026 -25.8031 52.221 -20.9028 720.086 76.7977 27.4721 96.1142 -1363.43 ENERGY: 54400 6359.1158 12039.8497 5053.8802 250.0027 -113700.7661 1431.0000 2.3155 0.0000 35538.7642 -53025.8380 311.3685 -88564.6022 -52835.7739 309.1648 -12119.7329 178.6295 455131.2160 11.1529 12.8942 SMD 54500 -9.85484 -13.8335 4.90902 0 0 -26.4094 PRESSURE: 54500 -11732.4 -181.904 166.122 -181.904 -11121.1 -180.828 160.653 -161.473 -13072.4 GPRESSURE: 54500 478.705 -75.2942 -134.245 31.8272 330.113 9.36074 102.426 12.4303 -1071.61 PRESSAVG: 54500 671.571 -72.1417 24.3601 -72.1417 659.972 54.0307 16.1154 65.2919 -1303.9 GPRESSAVG: 54500 669.548 -64.4782 26.1051 -72.359 650.083 60.6722 24.5158 57.675 -1296.55 ENERGY: 54500 6367.6980 12418.0168 5056.1883 243.5889 -113182.8173 1143.3900 1.8168 0.0000 34951.1411 -53000.9775 306.2202 -87952.1186 -52816.7921 309.7743 -11975.3268 -87.5976 456485.3306 9.2134 7.6941 SMD 54600 -9.56777 -14.0832 5.22481 0 0 -136.462 PRESSURE: 54600 -11951.5 -324.521 157.867 -324.521 -11489.2 -55.9947 155.853 -39.7499 -13008.3 GPRESSURE: 54600 715.003 -107.312 -47.9789 -84.0746 504.365 -185.095 36.2271 -64.7167 -966.652 PRESSAVG: 54600 601.049 -126.136 16.9929 -126.136 589.661 -20.9114 12.1863 -3.40745 -1179.64 GPRESSAVG: 54600 602.416 -126.847 16.2308 -129.602 596.078 -9.45032 13.3143 -13.4968 -1185.38 ENERGY: 54600 6394.0730 12174.7126 5060.9835 258.6232 -113447.7725 1273.9319 1.4482 0.0000 35314.9203 -52969.0799 309.4074 -88284.0002 -52787.1699 309.1557 -12149.6822 84.2391 456259.2469 3.6910 4.3712 SMD 54700 -10.1395 -13.8105 4.94521 0 0 -39.6757 PRESSURE: 54700 -11492.6 -69.4575 -46.9923 -69.4575 -11121.5 151.644 -54.0933 162.877 -13463.5 GPRESSURE: 54700 860.299 -98.5506 -50.3418 -9.30463 965.939 192.41 -52.1975 92.2639 -1312.48 PRESSAVG: 54700 593.69 -70.7161 28.2758 -70.7161 737.012 122.693 24.5625 137.473 -1260.71 GPRESSAVG: 54700 590.973 -79.6182 15.5815 -65.6426 739.356 108.997 33.7237 147.314 -1254.39 ENERGY: 54700 6349.2282 12328.3150 5102.9865 219.6986 -113730.6659 1483.3356 1.4653 0.0000 35246.2584 -52999.3783 308.8058 -88245.6367 -52813.4378 309.5698 -12025.8641 171.2530 456119.2388 23.3316 25.3132 SMD 54800 -10.0206 -14.0431 5.00606 0 0 -61.1625 PRESSURE: 54800 -12116.8 -89.5132 167.569 -89.5132 -11151.4 -15.0901 167.631 -8.59112 -13096 GPRESSURE: 54800 368.496 -180.276 -106.149 -64.7932 915.776 4.14552 26.0369 -152.085 -965.365 PRESSAVG: 54800 605.643 -185.632 23.4113 -185.632 646.007 28.7127 19.3305 35.0338 -1255.52 GPRESSAVG: 54800 594.359 -178.591 27.4549 -193.357 651.645 31.4175 12.6358 36.376 -1255.07 ENERGY: 54800 6434.1291 12188.4607 5098.6740 256.1227 -113442.7085 1444.2416 0.5596 0.0000 35004.8047 -53015.7161 306.6903 -88020.5208 -52838.5295 308.8588 -12121.3964 106.3022 457236.3597 -1.2889 -3.0203 SMD 54900 -10.1147 -14.1898 4.9628 0 0 -46.4807 PRESSURE: 54900 -12133.7 206.062 139.268 206.062 -12072.5 151.969 139.982 156.612 -13710.9 GPRESSURE: 54900 376.673 106.463 -144.396 64.7798 100.133 -14.7772 -20.2272 29.0535 -1394.81 PRESSAVG: 54900 568.501 -57.2741 -2.79837 -57.2741 718.052 -3.02708 -4.73528 4.93919 -1230.78 GPRESSAVG: 54900 580.354 -73.5 -0.432492 -54.9428 717.225 3.7726 -3.69337 24.8454 -1236.66 ENERGY: 54900 6449.9579 12273.5040 5093.1376 237.5014 -113540.5824 1219.6652 0.5916 0.0000 35232.0932 -53034.1313 308.6817 -88266.2245 -52849.9552 308.5653 -12639.0094 -306.0014 457305.1068 18.5905 20.3059 SMD 55000 -10.1377 -14.039 4.96858 0 0 -48.8353 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 55000 -11496.8 -220.527 -27.2939 -220.527 -11521.3 102.102 -20.8674 103.226 -13643 GPRESSURE: 55000 461.479 -210.592 -78.3787 -1.76917 757.526 -28.3611 8.16399 61.599 -1386.42 PRESSAVG: 55000 547.86 -74.0738 30.9207 -74.0738 732.847 119.258 34.61 120.276 -1285.07 GPRESSAVG: 55000 550.77 -54.3297 36.8121 -78.3911 728.689 114.589 38.037 104.779 -1277.96 TIMING: 55000 CPU: 1253.42, 0.0226389/step Wall: 1253.42, 0.0226389/step, 37.3856 hours remaining, 175.324219 MB of memory 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 6406.8173 12156.4192 5013.1154 240.4739 -113421.0068 1368.2800 0.5123 0.0000 35218.3326 -53017.0561 308.5611 -88235.3886 -52829.6770 308.5173 -12220.3728 -55.8056 456872.1020 -1.4548 0.5004 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 -10.1348 -13.9622 5.14318 0 0 -109.839 PRESSURE: 55100 -11494.2 -192.1 403.805 -192.1 -11647.3 7.23415 411.053 15.2195 -13454.7 GPRESSURE: 55100 466.324 -235.045 205.579 -49.7073 614.194 95.3846 311.697 196.958 -1298.02 PRESSAVG: 55100 670.849 -59.4804 45.1902 -59.4804 674.733 166.018 51.2294 171.451 -1304.92 GPRESSAVG: 55100 667.78 -64.9194 39.3748 -39.235 671.331 172.055 42.7974 176.547 -1304.7 ENERGY: 55100 6392.9603 12173.8443 5035.2594 249.9335 -113373.5032 1278.9598 1.0100 0.0000 35235.6808 -53005.8550 308.7131 -88241.5358 -52817.1096 308.5193 -12198.7128 -72.5006 457425.2725 13.5531 11.4698 SMD 55200 -9.59833 -13.6176 5.09472 0 0 -93.3512 PRESSURE: 55200 -11360.8 -302.134 338.457 -302.134 -11730.1 88.8185 341.37 98.5597 -13114.5 GPRESSURE: 55200 610.985 -128.742 302.132 -359.759 590.965 73.3632 165.072 10.943 -1031.02 PRESSAVG: 55200 606.811 -4.47255 71.7445 -4.47255 568.795 91.9783 79.3115 101.814 -1153.53 GPRESSAVG: 55200 607.001 -5.67352 83.6363 -27.4214 567.85 86.08 81.3934 98.2448 -1160.77 ENERGY: 55200 6389.6569 12134.9713 5029.6857 252.0388 -113285.8889 1199.0000 0.3803 0.0000 35204.1748 -53075.9812 308.4371 -88280.1559 -52894.9489 308.7035 -12068.4965 56.9776 457296.6632 7.3576 4.6940 SMD 55300 -9.02159 -12.5397 4.96241 0 0 -47.7361 PRESSURE: 55300 -11532.1 -41.028 336.199 -41.028 -11963.5 327.324 337.579 330.863 -14080.2 GPRESSURE: 55300 267.762 -63.6022 59.2578 -2.38434 236.554 112.572 194.756 252.709 -1754.84 PRESSAVG: 55300 604.013 -88.6051 61.3478 -88.6051 594.27 74.2957 65.6041 79.8229 -1172.9 GPRESSAVG: 55300 612.092 -95.1313 45.9049 -76.0443 594.454 72.3447 61.6232 78.462 -1167.08 ENERGY: 55300 6421.0162 12138.6294 5061.8617 251.4304 -113076.1706 1107.0995 0.5669 0.0000 34978.8696 -53116.6969 306.4631 -88095.5665 -52939.1066 308.2309 -12525.2471 -416.8420 459255.1857 8.4621 13.1548 SMD 55400 -9.51318 -12.7533 5.02194 0 0 -68.765 PRESSURE: 55400 -11333.5 -112.333 -41.1853 -112.333 -11955.6 97.3052 -46.1782 101.552 -13554.2 GPRESSURE: 55400 753.383 -164.529 -14.4528 45.9051 355.89 58.1637 -54.0739 21.86 -1261.21 PRESSAVG: 55400 669.411 89.2639 123.152 89.2639 406.383 53.9306 120.563 56.9081 -1100.33 GPRESSAVG: 55400 667.406 104.561 133.728 70.5416 409.918 56.5544 126.541 59.5609 -1111.95 ENERGY: 55400 6387.8125 12179.5952 5065.2415 255.5217 -113425.8650 1257.1768 0.6641 0.0000 35191.5713 -53088.2819 308.3267 -88279.8532 -52897.3441 307.6800 -12281.0843 -50.6463 457907.8292 -8.1802 -11.5406 SMD 55500 -10.0659 -12.8647 5.11636 0 0 -101.913 PRESSURE: 55500 -11789.5 245.899 178.918 245.899 -12429.7 -297.524 179.978 -285.988 -13622.6 GPRESSURE: 55500 513.781 200.76 116.938 -57.3564 -116.892 -200.389 111.349 -266.333 -1577.04 PRESSAVG: 55500 621.934 -18.2947 124.267 -18.2947 628.628 -42.6205 123.541 -35.2512 -1220.41 GPRESSAVG: 55500 621.215 -31.377 128.886 -6.5196 633.934 -38.5851 123.61 -37.5323 -1217.96 ENERGY: 55500 6505.1016 12308.3084 5087.3708 241.3904 -113396.1886 1194.3590 0.3635 0.0000 34994.7592 -53064.5356 306.6023 -88059.2949 -52882.2994 308.4880 -12613.9410 -393.3829 458765.0498 10.0520 12.3976 SMD 55600 -10.2999 -13.2621 5.25101 0 0 -149.034 PRESSURE: 55600 -11425.4 -175.149 276.664 -175.149 -11167.6 -70.8622 282.964 -71.6342 -13271.8 GPRESSURE: 55600 752.99 -216.793 107.157 -216.274 884.912 -19.5154 121.316 -138.692 -1285.07 PRESSAVG: 55600 585.942 -14.2348 75.8317 -14.2348 635.771 -9.64484 79.6091 -1.36457 -1133.87 GPRESSAVG: 55600 584.658 -19.7649 67.3173 -13.1882 636.513 -6.371 88.1086 4.09054 -1132.68 ENERGY: 55600 6414.7327 12193.4001 5071.5899 261.2727 -113539.4877 1444.4847 0.5707 0.0000 35093.2241 -53060.2128 307.4650 -88153.4369 -52878.4939 309.0549 -11954.9511 117.6101 457572.8098 29.2798 29.4956 SMD 55700 -10.3323 -13.5634 5.18206 0 0 -125.43 PRESSURE: 55700 -11740.7 -131.352 -96.16 -131.352 -11204.5 196.897 -93.9327 212.193 -12706.1 GPRESSURE: 55700 779.885 -128.672 -97.6285 -102.278 762.66 227.236 -63.4604 376.45 -677.369 PRESSAVG: 55700 655.033 -74.8916 16.4805 -74.8916 597.871 12.5588 23.8702 20.1986 -1238.98 GPRESSAVG: 55700 660.757 -67.2131 15.4886 -70.1628 579.556 10.805 20.1336 20.6206 -1235.54 ENERGY: 55700 6391.9120 12223.3401 5070.4840 247.5927 -113711.5030 1468.7759 0.5836 0.0000 35220.4868 -53088.3279 308.5800 -88308.8147 -52899.9056 309.0512 -11883.7640 288.3923 456236.6276 4.6416 1.5907 SMD 55800 -10.0199 -13.7745 5.1881 0 0 -127.875 PRESSURE: 55800 -12032.6 -399.28 -186.184 -399.28 -11326.6 -165.621 -189.52 -154.178 -13475.8 GPRESSURE: 55800 292.315 -335.146 -137.679 -281.798 757.635 -14.37 41.7956 -16.7419 -1285.28 PRESSAVG: 55800 516.789 -135.546 12.064 -135.546 556.978 1.00427 11.4433 15.7709 -1081.49 GPRESSAVG: 55800 507.311 -125.624 14.5377 -144.554 562.424 -5.55078 -1.58081 18.8639 -1076.1 ENERGY: 55800 6360.6842 12234.8483 5067.2807 240.2959 -113334.5759 1383.1356 0.3629 0.0000 34899.4596 -53148.5088 305.7674 -88047.9684 -52962.0561 307.6554 -12278.3018 -78.4435 456843.4658 -2.5755 -2.1211 SMD 55900 -10.3109 -13.3616 5.21655 0 0 -138.108 PRESSURE: 55900 -12295.8 -91.9847 -436.579 -91.9847 -11457.4 98.588 -431.858 99.5882 -13469.1 GPRESSURE: 55900 72.9588 -220.201 -198.799 -328.724 471.918 -27.6149 -383.866 146.671 -1464.19 PRESSAVG: 55900 621 -121.586 -42.6111 -121.586 602.104 123.012 -41.5466 127.735 -1209.3 GPRESSAVG: 55900 617.676 -127.214 -29.4028 -115.761 602.641 127.958 -35.4249 116.428 -1206.01 ENERGY: 55900 6400.4397 12175.0047 5098.2548 252.7270 -113209.8047 1212.3171 0.1660 0.0000 35005.8220 -53065.0733 306.6992 -88070.8953 -52881.6921 307.9398 -12407.4211 -306.4387 457663.5764 4.6014 4.7678 SMD 56000 -10.698 -13.3076 5.15831 0 0 -118.223 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 56000 -11201.7 -243.653 -84.1745 -243.653 -10877 191.788 -76.8838 197.875 -12553.4 GPRESSURE: 56000 628.201 -169.734 53.9521 -143.336 778.758 273.463 8.25661 328.844 -674.139 PRESSAVG: 56000 518.518 -108.519 -23.9056 -108.519 655.068 4.45342 -17.307 4.89163 -1116.16 GPRESSAVG: 56000 524.002 -100.818 -35.8823 -111.494 657.722 1.29879 -11.4033 7.71664 -1133.37 TIMING: 56000 CPU: 1276.16, 0.0227396/step Wall: 1276.16, 0.0227396/step, 37.5456 hours remaining, 175.324219 MB of memory 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 6421.3671 12340.6955 5110.8790 230.2064 -113247.8475 1239.5285 0.4702 0.0000 34842.3453 -53062.3554 305.2670 -87904.7008 -52879.5368 307.6685 -11544.0313 244.2733 456871.6266 19.1420 16.1181 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 -10.6646 -13.8516 5.32427 0 0 -176.222 PRESSURE: 56100 -11176 -255.836 -172.221 -255.836 -11090.6 45.199 -176.996 53.8006 -12703.5 GPRESSURE: 56100 708.607 -271.474 -95.5457 -108.794 684.526 276.123 -82.718 36.9275 -672.418 PRESSAVG: 56100 453.188 -201.05 12.2672 -201.05 660.861 55.4068 16.178 64.5059 -1164.59 GPRESSAVG: 56100 460.152 -200.674 10.0056 -204.277 664.618 54.5793 8.57243 71.6976 -1159.12 ENERGY: 56100 6361.5125 12224.7871 5068.2831 244.2576 -113629.1124 1418.6378 0.9431 0.0000 35293.9238 -53016.7674 309.2234 -88310.6912 -52823.3183 307.6983 -11656.7282 240.2383 455865.5411 -16.8456 -11.4517 SMD 56200 -10.6137 -13.7012 5.10323 0 0 -99.7823 PRESSURE: 56200 -11392.3 -118.764 106.686 -118.764 -11998.3 25.0112 101.664 29.4334 -13785.1 GPRESSURE: 56200 468.166 -56.2114 63.3532 -191.974 236.804 141.875 -8.96904 -12.5709 -1733.67 PRESSAVG: 56200 545.221 -170.014 -63.6706 -170.014 701.279 -27.7799 -69.0652 -22.0519 -1207.56 GPRESSAVG: 56200 535.676 -182.025 -64.9648 -164.04 708.495 -17.7221 -62.5135 -24.0493 -1201.45 ENERGY: 56200 6313.1543 12241.1058 5065.1912 250.9500 -113294.5328 1183.5017 0.8486 0.0000 35212.1519 -53027.6293 308.5070 -88239.7812 -52836.7898 308.5969 -12391.8746 -342.8999 455187.1363 12.9787 14.2396 LDB: ============= START OF LOAD BALANCING ============== 1289.34 LDB: ============== END OF LOAD BALANCING =============== 1289.34 SMD 56300 -10.3389 -13.6047 5.08111 0 0 -92.4459 PRESSURE: 56300 -11782.2 3.46388 -125.751 3.46388 -11874.6 200.64 -126.375 199.918 -13323.9 GPRESSURE: 56300 439.216 -106.628 -420.308 -222.735 434.788 314.678 -95.1665 122.399 -1227.43 PRESSAVG: 56300 542.292 -92.2515 30.8745 -92.2515 694.863 42.5715 26.7901 43.0883 -1275.12 GPRESSAVG: 56300 546.711 -91.0422 35.1946 -91.9092 687.92 42.5108 24.3573 33.6554 -1273.43 ENERGY: 56300 6444.1871 12298.4882 5067.4680 247.5672 -113238.0701 1174.7680 0.3024 0.0000 34998.6305 -53006.6587 306.6362 -88005.2891 -52821.5126 308.5477 -12326.8931 -117.8088 456460.1877 -12.6546 -12.9324 LDB: ============= START OF LOAD BALANCING ============== 1291.6 LDB: TIME 1291.6 LOAD: AVG 1.5546 MAX 1.60657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27686 LDB: TIME 1291.6 LOAD: AVG 1.5546 MAX 1.60657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27686 LDB: ============== END OF LOAD BALANCING =============== 1291.6 SMD 56400 -10.5673 -13.6619 5.31579 0 0 -174.32 PRESSURE: 56400 -11354.5 -255.659 167.535 -255.659 -11914.5 262.206 168.392 265.195 -13144.4 GPRESSURE: 56400 918.152 -264.586 0.0851084 -274.913 503.404 121.212 200.079 192.427 -981.757 PRESSAVG: 56400 581.436 -82.4251 -35.3355 -82.4251 688.72 104.765 -36.6459 102.478 -1264.11 GPRESSAVG: 56400 583.593 -71.6764 -46.2775 -79.3626 684.518 89.5826 -29.0961 111.691 -1266.74 ENERGY: 56400 6367.8078 12387.1177 5124.1361 232.2939 -113600.2594 1388.6847 0.0303 0.0000 35059.5358 -53040.6532 307.1698 -88100.1890 -52853.9501 309.1525 -12137.8019 146.5995 455326.5083 2.0159 0.4581 SMD 56500 -10.7603 -13.4706 5.39656 0 0 -202.725 PRESSURE: 56500 -11929.9 -110.956 -343.653 -110.956 -12204.1 204.589 -340.021 219.243 -13921.8 GPRESSURE: 56500 327.752 -128.082 -96.4831 -136.13 160.578 30.3311 -158.211 271.903 -1846.84 PRESSAVG: 56500 548.289 -112.424 -28.8415 -112.424 622.592 98.5308 -26.4051 108.794 -1220.57 GPRESSAVG: 56500 547.348 -115.58 -24.1683 -115.978 632.45 97.207 -30.8684 104.231 -1218.28 ENERGY: 56500 6423.1430 12164.6096 5079.7805 254.8374 -113317.1196 1125.5187 0.8617 0.0000 35127.8539 -53140.5149 307.7684 -88268.3688 -52953.7521 308.4424 -12685.2657 -452.8378 457357.5410 -16.5643 -12.8286 SMD 56600 -10.734 -13.6776 5.23011 0 0 -145.249 PRESSURE: 56600 -11463.6 -17.922 44.3807 -17.922 -11065.2 -23.5079 52.0576 -4.28422 -13191.2 GPRESSURE: 56600 832.482 -163.848 125.634 -262.504 1355.54 -145.507 63.4517 103.144 -1051.19 PRESSAVG: 56600 634.54 -68.7465 55.3136 -68.7465 549.26 120.621 59.7467 137.8 -1170.26 GPRESSAVG: 56600 639.834 -72.9778 62.1504 -72.1031 545.651 132.619 60.7564 132.134 -1176.08 ENERGY: 56600 6440.5144 12182.4478 5081.4157 233.8571 -113925.9038 1661.1799 1.8845 0.0000 35234.7040 -53089.9003 308.7046 -88324.6042 -52905.9785 309.2483 -11906.6713 378.9417 455295.0441 4.5145 3.1348 SMD 56700 -10.8512 -13.6935 5.15129 0 0 -118.214 PRESSURE: 56700 -11276.4 -173.236 -1.6835 -173.236 -12402.7 22.6364 6.23705 39.4981 -12940 GPRESSURE: 56700 899.616 -180.238 -7.69193 -245.407 91.8389 105.892 30.7232 43.8834 -830.616 PRESSAVG: 56700 656.477 -54.2676 -10.9724 -54.2676 442.465 26.3514 -1.45459 40.9428 -1150.38 GPRESSAVG: 56700 646.143 -57.2263 -15.5202 -55.1316 442.071 18.5533 0.0968887 47.344 -1145.97 ENERGY: 56700 6459.7899 12211.2674 5058.4610 254.2679 -113495.5385 1262.6997 1.0214 0.0000 35254.4031 -52993.6280 308.8772 -88248.0311 -52805.0096 309.3074 -12206.3587 53.6129 456428.1903 -17.1459 -19.2510 SMD 56800 -10.7511 -13.3612 5.3597 0 0 -190.965 PRESSURE: 56800 -11423.9 -138.283 -279.035 -138.283 -11546.3 -236.138 -270.778 -223.151 -13416.4 GPRESSURE: 56800 942.732 -94.1515 -126.31 -78.5782 613.241 -106.25 -190.73 -196.53 -1224.45 PRESSAVG: 56800 680.18 -84.6327 -38.3885 -84.6327 577.759 -10.6383 -31.9798 6.81963 -1176.88 GPRESSAVG: 56800 683.09 -77.2408 -29.7141 -78.1194 579.325 -8.43646 -36.0203 2.44439 -1175.71 ENERGY: 56800 6449.7629 12289.0310 5056.8740 254.6710 -113516.3051 1272.4257 0.5804 0.0000 35260.3921 -52932.5678 308.9296 -88192.9599 -52745.2084 308.8919 -12128.8729 110.5072 456124.0826 27.0204 28.9005 SMD 56900 -10.7117 -12.9902 5.31616 0 0 -176.183 PRESSURE: 56900 -11359.4 -211.867 -119.702 -211.867 -11783.5 -121.788 -117.585 -108.433 -13558.3 GPRESSURE: 56900 913.466 -272.875 -96.5374 -263.122 625.108 -78.5136 -69.259 53.7212 -1230.21 PRESSAVG: 56900 722.82 1.6005 -109.484 1.6005 504.277 28.3184 -103.127 42.0146 -1179.66 GPRESSAVG: 56900 721.345 -5.62607 -111.519 -8.23704 506.254 41.2154 -100.423 48.3337 -1179.31 ENERGY: 56900 6371.8218 12233.7823 5064.3509 265.7299 -113391.7224 1291.5930 0.2934 0.0000 35226.3479 -52937.8031 308.6314 -88164.1511 -52757.3105 309.5094 -12233.7442 102.7888 456902.1344 15.8125 16.0952 SMD 57000 -10.2981 -13.0407 5.51437 0 0 -245.388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 57000 -11693.3 428.033 -283.341 428.033 -11923 -99.9096 -290.82 -87.8487 -13830.5 GPRESSURE: 57000 514.807 107.18 -117.343 130.906 611.79 -21.0202 -118.902 -219.949 -1502.71 PRESSAVG: 57000 778.692 -30.6188 -10.6186 -30.6188 488.109 -93.6129 -13.7729 -82.1339 -1271.01 GPRESSAVG: 57000 772.196 -37.693 -8.41272 -26.953 487.418 -97.0422 -22.562 -79.854 -1268.79 TIMING: 57000 CPU: 1298.84, 0.0226761/step Wall: 1298.84, 0.0226761/step, 37.4344 hours remaining, 175.324219 MB of memory 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 6400.2820 12266.8305 5104.0272 239.0359 -113662.6015 1439.6926 0.7929 0.0000 35387.0905 -52824.8498 310.0397 -88211.9403 -52634.1504 309.7005 -12482.2637 -125.3698 456452.2892 -1.4040 -3.0601 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 -10.4299 -13.2617 5.3426 0 0 -186.065 PRESSURE: 57100 -11605.3 -322.676 -491.062 -322.676 -11947.2 -299.61 -499.654 -288.017 -13256.9 GPRESSURE: 57100 696.689 -246.57 -350.896 -239.301 641.273 -182.985 -214.406 -74.1157 -904.506 PRESSAVG: 57100 775.917 19.3506 -88.4462 19.3506 463.978 92.1595 -96.2431 104.632 -1210.6 GPRESSAVG: 57100 775.91 24.4047 -91.7025 15.6754 462.966 87.7352 -91.1433 107.323 -1218.83 ENERGY: 57100 6430.8178 12330.5471 5105.8226 249.4617 -113403.4834 1324.6146 0.8868 0.0000 35196.8037 -52764.5290 308.3725 -87961.3327 -52582.1629 310.6860 -12269.8191 144.4856 456509.8860 9.7656 6.6829 SMD 57200 -10.3609 -13.6805 5.33706 0 0 -184.486 PRESSURE: 57200 -11143.2 119.886 -296.448 119.886 -12095.6 102.497 -296.747 115.3 -13478 GPRESSURE: 57200 806.858 99.3438 43.6324 135.003 389.832 290.393 -191.8 145.765 -1297.78 PRESSAVG: 57200 744.742 8.04529 -187.802 8.04529 491.584 -6.51225 -188.748 3.71581 -1274 GPRESSAVG: 57200 746.169 2.85365 -189.562 7.75662 492.852 -10.4072 -194.261 6.59111 -1273.38 ENERGY: 57200 6393.6083 12424.6102 5114.0426 246.1474 -113463.0917 1265.6750 0.3857 0.0000 35206.9813 -52811.6411 308.4617 -88018.6224 -52622.3861 309.6463 -12238.9501 -33.6979 456547.6357 -12.5593 -11.4522 SMD 57300 -10.4821 -13.8706 4.98559 0 0 -62.7357 PRESSURE: 57300 -10282.9 141.065 -256.601 141.065 -11598.3 -54.0561 -254.365 -49.0172 -12596.4 GPRESSURE: 57300 1444.78 -109.673 -96.7248 95.4593 797.286 64.1564 -105.374 -107.991 -512.585 PRESSAVG: 57300 800.17 47.5308 -92.6519 47.5308 468.993 10.0338 -89.6784 20.8153 -1287.3 GPRESSAVG: 57300 798.586 47.1959 -84.1577 53.3474 462.061 17.5346 -87.2905 11.7866 -1286.17 ENERGY: 57300 6404.1227 12277.1224 5058.3701 259.2838 -113542.1667 1519.6305 0.4596 0.0000 35212.9974 -52810.1803 308.5144 -88023.1776 -52629.7331 310.1731 -11492.5308 576.4941 456606.4764 -6.0442 -8.5086 SMD 57400 -10.6377 -14.1029 5.12673 0 0 -112.114 PRESSURE: 57400 -11149.5 204.15 -406.881 204.15 -12023 341.825 -402.465 350.197 -13025.8 GPRESSURE: 57400 676.804 68.6671 -166.084 19.7146 223.218 230.577 -311.359 304.3 -1082.86 PRESSAVG: 57400 785.756 87.4939 -105.912 87.4939 359.159 40.7882 -102.197 47.8565 -1222.48 GPRESSAVG: 57400 785.868 90.8233 -115.09 86.6487 368.657 37.23 -84.7548 44.9837 -1222.04 ENERGY: 57400 6361.6377 12239.1294 5033.3110 243.8494 -113465.4061 1184.0079 0.4175 0.0000 35512.9921 -52890.0612 311.1427 -88403.0533 -52696.6576 309.7419 -12066.0863 -60.9471 457279.9205 -25.8550 -22.5051 SMD 57500 -10.8212 -13.8257 5.10115 0 0 -103.574 PRESSURE: 57500 -11254.9 176.97 -194.155 176.97 -11689.9 278.892 -183.744 294.22 -13506.7 GPRESSURE: 57500 902.438 206.046 1.6769 136.618 433.138 231.974 -29.371 260.739 -1279.59 PRESSAVG: 57500 761.472 59.989 -87.7545 59.989 477.392 32.3092 -78.7254 43.4155 -1244.77 GPRESSAVG: 57500 766.13 58.0113 -100.997 63.6421 483.674 42.1041 -85.1058 36.3226 -1244.8 ENERGY: 57500 6433.3201 12327.2536 5098.5718 259.5051 -113300.8496 1152.9391 0.8840 0.0000 35223.7344 -52804.6415 308.6085 -88028.3759 -52615.8086 309.8067 -12150.4796 18.6622 456301.8530 -1.9684 1.6680 SMD 57600 -10.2545 -13.6327 5.19359 0 0 -136.037 PRESSURE: 57600 -11779.2 503.562 -319.807 503.562 -11684.5 -366.009 -311.453 -366.718 -14125.1 GPRESSURE: 57600 438.107 197.165 27.1533 276.073 658.932 -317.846 -129.706 -114.702 -1842.87 PRESSAVG: 57600 902.465 70.9587 -41.7326 70.9587 520.973 63.5668 -32.1399 71.5862 -1320.06 GPRESSAVG: 57600 904.235 69.481 -24.704 72.7179 512.27 57.0496 -38.267 82.1122 -1320.36 ENERGY: 57600 6463.7187 12227.5067 5093.9984 246.7621 -113281.5314 1193.0319 0.6327 0.0000 35239.1537 -52816.7272 308.7435 -88055.8809 -52636.6562 309.8227 -12529.5804 -248.6100 456511.5228 34.4603 32.0498 SMD 57700 -10.1125 -13.1812 4.90046 0 0 -34.551 PRESSURE: 57700 -11022.9 165.446 37.893 165.446 -11698 -244.327 49.2594 -245.552 -13064.4 GPRESSURE: 57700 1099.48 159.733 233.084 83.2391 666.259 -260.403 84.3501 63.0076 -1075.35 PRESSAVG: 57700 753.619 106.253 -30.8514 106.253 395.514 18.2914 -22.1072 16.5395 -1212.39 GPRESSAVG: 57700 759.657 115.706 -38.4817 102.228 387.574 7.57045 -22.3012 13.367 -1216.37 ENERGY: 57700 6337.4642 12262.9190 5015.6871 273.7458 -113178.8094 1157.1285 0.9094 0.0000 35372.5201 -52758.4354 309.9120 -88130.9555 -52573.6029 309.8538 -11928.4086 230.1302 456320.9344 -21.0848 -23.0466 SMD 57800 -10.3779 -13.0755 5.24804 0 0 -155.647 PRESSURE: 57800 -12099.6 124.526 -46.9457 124.526 -11740.5 280.336 -49.0367 278.145 -13487.7 GPRESSURE: 57800 -74.0161 181.36 -168.742 48.7414 420.337 248.016 -89.2698 90.7937 -1604.71 PRESSAVG: 57800 859.313 3.32135 -23.3663 3.32135 479.836 -35.0544 -16.9423 -36.6178 -1267.65 GPRESSAVG: 57800 843.85 2.79954 -17.565 4.156 483.479 -26.9125 -19.5901 -26.9151 -1258.3 ENERGY: 57800 6438.9207 12339.3099 5090.2365 268.8780 -113376.9722 1115.4214 0.2672 0.0000 35399.4445 -52724.4939 310.1479 -88123.9384 -52535.3538 310.4227 -12442.6104 -419.4615 456084.1884 23.8333 23.0108 SMD 57900 -9.96028 -12.7322 4.98386 0 0 -64.2194 PRESSURE: 57900 -11095.1 249.637 -158.692 249.637 -11236.2 -194.019 -161.523 -191.032 -12596.3 GPRESSURE: 57900 796.491 177.724 -230.827 -172.288 710.431 -82.8985 -240.67 -134.769 -723.948 PRESSAVG: 57900 645.991 10.2288 2.63002 10.2288 480.908 2.89449 -0.0622367 8.15093 -1301 GPRESSAVG: 57900 646.856 16.708 1.63461 2.82853 490.376 -7.09934 -4.39113 6.08734 -1307.28 ENERGY: 57900 6371.2270 12204.0089 5081.0156 252.5158 -113135.3486 1272.3437 0.9777 0.0000 35249.8961 -52703.3638 308.8377 -87953.2599 -52515.8527 310.4892 -11642.5281 260.9910 456538.6367 -58.0321 -56.6840 SMD 58000 -9.61694 -12.3923 5.00518 0 0 -71.9748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 58000 -11338 174.972 346.181 174.972 -11576.3 137.761 353.314 136.05 -13248 GPRESSURE: 58000 692.887 38.4116 113.834 43.8403 475.207 196.61 83.6868 -113.216 -1064.78 PRESSAVG: 58000 623.143 -8.27723 47.5959 -8.27723 584.933 -7.91738 52.7498 -6.10352 -1160.67 GPRESSAVG: 58000 634.068 -12.1545 52.6999 -2.89106 573.183 3.81431 65.7309 -7.9502 -1152.63 TIMING: 58000 CPU: 1321.49, 0.0226527/step Wall: 1321.49, 0.0226527/step, 37.3895 hours remaining, 175.324219 MB of memory 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 6463.5031 12312.1121 5033.8186 257.5324 -113236.1787 1196.4219 0.8258 0.0000 35245.4715 -52726.4932 308.7989 -87971.9647 -52545.0947 309.2455 -12054.0896 34.4376 457236.5877 15.8006 18.2076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 SMD 58100 -9.30448 -12.8599 4.76413 -0 0 11.4195 PRESSURE: 58100 -12120.6 285.891 128.776 285.891 -11630 1.44109 136.265 -2.50027 -14057.8 GPRESSURE: 58100 274.928 -52.736 133.361 3.95701 528.881 -8.92517 16.5099 -86.3631 -1589.61 PRESSAVG: 58100 570.441 -23.4694 103.498 -23.4694 627.226 6.93252 107.417 2.8898 -1214.23 GPRESSAVG: 58100 577.728 -28.8585 98.0338 -24.146 632.369 8.60933 97.3208 -3.93795 -1219.09 ENERGY: 58100 6423.3529 12247.2973 5082.9400 250.5537 -113451.6380 1221.4306 0.6742 0.0000 35479.0802 -52746.3092 310.8456 -88225.3894 -52559.0873 310.0462 -12602.7899 -261.9324 458059.3219 -5.5222 -2.9987 SMD 58200 -9.36943 -13.2051 5.09165 0 0 -102.707 PRESSURE: 58200 -11839 -280.868 11.7393 -280.868 -11204.7 389.327 18.0727 396.159 -13762.5 GPRESSURE: 58200 714.734 -178.331 61.9738 -273.292 988.785 247.263 55.3649 257.154 -1355.81 PRESSAVG: 58200 582.75 -91.4206 7.36574 -91.4206 629.27 45.4929 12.1923 47.2173 -1235.65 GPRESSAVG: 58200 573.365 -95.0246 6.95212 -96.2585 630.659 42.5814 16.5523 55.5818 -1240.83 ENERGY: 58200 6403.7471 12327.3247 5087.6244 250.1703 -113257.9212 1271.0785 0.9863 0.0000 35200.7197 -52716.2702 308.4068 -87916.9899 -52527.0447 309.4643 -12268.7422 115.9025 457684.0864 -7.8769 -12.2677 SMD 58300 -9.33332 -13.027 5.36734 0 0 -198.829 PRESSURE: 58300 -11791.8 153.343 -315.794 153.343 -11328 121.029 -314.755 133.042 -13451.7 GPRESSURE: 58300 777.231 -96.4749 -280.026 129.179 575.195 36.7378 -313.348 95.7443 -1523.12 PRESSAVG: 58300 592.933 -34.4542 19.8947 -34.4542 660.832 13.9548 24.123 25.9226 -1254.5 GPRESSAVG: 58300 590.439 -23.5434 25.167 -27.1244 655.742 10.9677 22.597 18.5337 -1250.08 ENERGY: 58300 6395.4697 12261.0938 5154.2690 232.7129 -113182.1486 1130.4490 1.2107 0.0000 35273.4444 -52733.4991 309.0440 -88006.9435 -52548.1186 309.9691 -12190.4878 -56.8965 457393.0715 -0.2447 -1.3002 SMD 58400 -9.48218 -13.1891 4.85528 0 0 -21.2871 PRESSURE: 58400 -12004.1 239.779 -154.973 239.779 -11441.4 -213.926 -161.599 -203.997 -13369.6 GPRESSURE: 58400 455.063 -39.9041 -186.371 171.152 550.359 -297.899 -267.835 -276.938 -1438.09 PRESSAVG: 58400 569.119 -56.0014 -73.7009 -56.0014 570.798 -30.4884 -77.6865 -20.4857 -1229.11 GPRESSAVG: 58400 572.183 -58.9917 -89.2182 -61.5036 578.409 -31.521 -72.4369 -16.0334 -1232.31 ENERGY: 58400 6453.5035 12252.5912 5072.9835 242.9120 -113487.3596 1404.3083 0.9572 0.0000 35230.5964 -52829.5074 308.6686 -88060.1039 -52644.9716 309.8303 -12271.7071 -144.2230 456983.9949 -29.7326 -27.2386 SMD 58500 -10.2127 -13.3298 4.80707 0 0 -4.88687 PRESSURE: 58500 -11389.6 155.498 -129.771 155.498 -11253.8 98.2649 -137.538 111.794 -12852.3 GPRESSURE: 58500 834.247 -1.52339 -172.018 -19.5833 789.92 -52.1415 -268.613 -108.055 -745.438 PRESSAVG: 58500 539.189 -10.2113 68.1569 -10.2113 678.54 23.8466 61.9686 38.666 -1167.88 GPRESSAVG: 58500 533.949 -15.3615 77.0839 -22.2894 674.881 17.4648 53.408 42.4852 -1165.24 ENERGY: 58500 6425.4057 12198.0816 5062.2637 238.8717 -113381.7552 1304.0067 1.0174 0.0000 35337.4867 -52814.6217 309.6051 -88152.1084 -52633.3749 309.3144 -11831.9171 292.9097 457354.8530 16.6172 14.5291 SMD 58600 -9.68781 -13.1473 4.96389 0 0 -59.714 PRESSURE: 58600 -11137 -355.667 273.411 -355.667 -11400.4 -33.3046 267.983 -20.7501 -12626.8 GPRESSURE: 58600 854.577 -373.202 267.815 -256.381 802.139 -141.985 144.226 -87.9013 -515.241 PRESSAVG: 58600 589.291 21.2561 -13.9675 21.2561 669.19 -5.51329 -18.8028 3.89169 -1274.37 GPRESSAVG: 58600 592.839 17.7913 -3.29298 40.3968 671.658 -1.78489 -19.1057 -11.4913 -1282.47 ENERGY: 58600 6287.6891 12295.1992 5091.5526 254.6355 -113797.1973 1618.9787 1.1081 0.0000 35444.7428 -52803.2914 310.5448 -88248.0342 -52612.1633 309.8298 -11721.4108 380.4919 456979.4450 -5.2965 -5.9921 SMD 58700 -10.2922 -13.0075 4.9976 0 0 -71.7714 PRESSURE: 58700 -11343.9 -124.663 -228.346 -124.663 -11451.9 -39.5057 -236.214 -22.2889 -13808 GPRESSURE: 58700 595.034 -69.5773 -151.251 -217.298 555.242 -80.6434 -171.832 6.0968 -1592.4 PRESSAVG: 58700 618.443 -108.491 -12.9929 -108.491 678.132 21.9805 -16.2244 37.1645 -1307.56 GPRESSAVG: 58700 624.967 -103.413 -27.5842 -104.671 676.036 19.4737 -10.0839 44.3026 -1304.98 ENERGY: 58700 6421.0427 12432.6196 5071.3084 239.9608 -113489.5230 1388.5130 1.4719 0.0000 35090.2023 -52844.4043 307.4385 -87934.6066 -52658.7316 308.8208 -12201.2810 -147.3747 458445.0974 -3.6618 -1.3272 SMD 58800 -10.3943 -13.2692 5.16583 0 0 -130.562 PRESSURE: 58800 -12291.9 -105.995 317.317 -105.995 -11620.3 216.259 311.195 221.96 -14375.8 GPRESSURE: 58800 137.86 57.9277 271.981 -14.8142 511.903 35.6101 184.661 110.644 -1750.35 PRESSAVG: 58800 592.911 -9.71006 -59.5048 -9.71006 683.557 44.8377 -69.6201 56.8207 -1302.96 GPRESSAVG: 58800 587.901 -6.0222 -56.8316 -22.6372 680.198 50.1617 -76.6944 57.5438 -1294.58 ENERGY: 58800 6439.3406 12341.2957 5152.2398 257.9967 -113478.7039 1405.7111 0.5424 0.0000 35075.0955 -52806.4823 307.3062 -87881.5777 -52623.4241 309.3631 -12762.6427 -366.8629 457464.1689 -8.8301 -8.8280 SMD 58900 -10.0047 -13.5603 5.28965 0 0 -173.925 PRESSURE: 58900 -11621.2 -164.577 54.6598 -164.577 -11162.1 471.738 52.0755 466.876 -13469.1 GPRESSURE: 58900 808.787 -162.158 148.007 -67.9127 699.305 186.728 219.368 207.142 -1195.19 PRESSAVG: 58900 680.197 -120.464 -6.92933 -120.464 692.429 15.7289 -8.08124 15.6741 -1348.31 GPRESSAVG: 58900 674.302 -124.97 -3.59537 -120.539 681.417 13.5432 -0.157513 21.427 -1346.42 ENERGY: 58900 6371.4579 12144.0280 5161.1331 245.7381 -113422.4891 1417.7075 0.5542 0.0000 35268.5936 -52813.2768 309.0015 -88081.8704 -52625.0457 309.1649 -12084.1253 104.3016 457912.7518 8.1052 3.0986 SMD 59000 -10.34 -13.7449 5.13443 0 0 -120.347 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 59000 -11405.8 -102.605 -135.064 -102.605 -10914.9 169.35 -127.805 165.702 -14419.7 GPRESSURE: 59000 536.071 -51.0514 40.3878 -4.56296 685.605 130.831 -51.0154 161.781 -2109.74 PRESSAVG: 59000 689.188 -87.2248 34.0608 -87.2248 723.157 12.2135 35.6427 5.73689 -1421.15 GPRESSAVG: 59000 692.992 -89.6282 36.7193 -69.0377 731.184 14.6919 35.8342 3.90449 -1427.91 TIMING: 59000 CPU: 1344.12, 0.0226256/step Wall: 1344.11, 0.0226256/step, 37.3385 hours remaining, 175.324219 MB of memory 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 6376.4252 12302.9709 5065.2861 245.1540 -113574.9205 1285.0305 0.6797 0.0000 35495.1512 -52804.2227 310.9864 -88299.3739 -52610.8736 309.6731 -12246.7925 -296.0217 458117.0288 -2.9359 -1.2454 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 -10.0732 -13.0475 5.00876 0 0 -77.04 PRESSURE: 59100 -10681.8 -41.1793 -108.9 -41.1793 -11209.9 319.376 -108.422 326.799 -13276.3 GPRESSURE: 59100 1054.83 -104.871 34.7028 -190.823 596.118 225.928 56.03 257.975 -1318.73 PRESSAVG: 59100 760.09 -4.26469 -25.954 -4.26469 632.861 116.958 -20.5889 119.641 -1397.46 GPRESSAVG: 59100 748.155 2.8704 -30.1565 -20.8849 639.741 125.72 -29.2171 120.907 -1395.58 ENERGY: 59100 6368.7019 12100.0372 5082.6126 236.6485 -113529.4200 1398.5159 0.2910 0.0000 35539.8446 -52802.7683 311.3780 -88342.6129 -52612.2597 310.2837 -11722.6684 110.7402 458464.8970 -1.5045 -2.5626 SMD 59200 -10.1782 -12.6679 5.03502 0 0 -86.5071 PRESSURE: 59200 -11600.1 -11.3112 -189.538 -11.3112 -11324.5 319.686 -187.872 315.028 -13501.1 GPRESSURE: 59200 379.488 4.23274 209.773 152.704 546.793 343.264 66.9858 413.393 -1367.7 PRESSAVG: 59200 693.151 -66.1084 82.3432 -66.1084 687.954 141.668 83.4927 142.125 -1383.67 GPRESSAVG: 59200 696.952 -59.7967 78.7484 -59.7867 688.293 140.627 85.6326 145.483 -1383.96 ENERGY: 59200 6477.5592 12283.8018 5049.4318 243.2875 -113461.2311 1350.2917 0.5404 0.0000 35300.1810 -52756.1377 309.2782 -88056.3187 -52569.0314 310.3058 -12141.9188 -147.1392 458179.1207 -0.8545 0.4275 SMD 59300 -10.1589 -13.0061 5.24676 0 0 -160.415 PRESSURE: 59300 -10651.4 -248.81 -392.593 -248.81 -11314.2 -98.9985 -387.934 -104.651 -13570.9 GPRESSURE: 59300 1137.53 -146.287 -185.175 -181.225 962.775 40.6014 -246.424 111.781 -1247.4 PRESSAVG: 59300 637.679 -93.957 -80.9619 -93.957 677.175 139.186 -75.7555 135.375 -1264.37 GPRESSAVG: 59300 648.441 -109.867 -72.0545 -92.6645 673.579 131.071 -76.0843 136.565 -1259.33 ENERGY: 59300 6533.3306 12269.2713 5022.9914 260.3613 -113487.4892 1521.9849 1.0850 0.0000 35119.1157 -52759.3490 307.6919 -87878.4647 -52580.3221 310.3130 -11845.4863 284.3030 457289.3185 16.8288 20.8951 SMD 59400 -10.0179 -13.2457 5.13143 0 0 -120.694 PRESSURE: 59400 -11735.4 -658.191 -357.434 -658.191 -11483.3 40.0363 -355.487 37.2957 -13260.9 GPRESSURE: 59400 451.806 -147.109 -361.215 -396.696 705.834 61.2103 -384.629 117.114 -732.472 PRESSAVG: 59400 561.197 -107.58 -55.7871 -107.58 600.158 80.3714 -53.958 75.5628 -1194.93 GPRESSAVG: 59400 563.958 -94.9623 -65.8969 -112.587 597.994 90.8373 -53.203 65.7931 -1190.73 ENERGY: 59400 6486.0646 12388.3156 5078.7981 268.0967 -113221.4570 1159.2823 0.2544 0.0000 35133.5544 -52707.0907 307.8184 -87840.6452 -52532.7026 309.7940 -12159.8725 141.7227 457433.5794 -11.1902 -9.5927 SMD 59500 -10.1347 -13.2882 4.68243 0 0 34.9385 PRESSURE: 59500 -12045.6 -441.587 -256.206 -441.587 -12034.3 30.1977 -257.463 28.5973 -13880.5 GPRESSURE: 59500 370.874 -317.795 -11.6336 -252.791 566.114 80.3355 -225.504 89.9532 -1563.08 PRESSAVG: 59500 641.002 -117.831 -21.508 -117.831 538.389 24.2024 -22.6135 20.3632 -1247.46 GPRESSAVG: 59500 641.677 -118.426 -21.6487 -112.636 537.238 25.7138 -12.9938 21.8497 -1251.26 ENERGY: 59500 6444.9351 12306.5740 5060.0203 238.0632 -113431.0079 1392.5655 0.3485 0.0000 35338.8218 -52649.6794 309.6168 -87988.5012 -52473.0309 309.6584 -12653.4655 -208.6978 456880.6823 -22.6886 -24.1138 SMD 59600 -10.1717 -13.8959 4.94454 0 0 -56.4645 PRESSURE: 59600 -11083.9 -159.51 168.637 -159.51 -11428.7 130.109 171.602 125.999 -13219.3 GPRESSURE: 59600 939.637 -97.1972 50.2793 -124.664 820.268 168.155 118.449 113.717 -1071.32 PRESSAVG: 59600 642.958 -130.567 -83.503 -130.567 622.835 83.2736 -80.7025 79.9404 -1247.46 GPRESSAVG: 59600 634.992 -126.316 -81.9497 -136.689 627.738 69.3039 -85.4387 90.106 -1253.66 ENERGY: 59600 6387.5330 12202.1910 5060.5247 244.7319 -112995.8625 1109.3127 0.5220 0.0000 35379.0705 -52611.9767 309.9694 -87991.0472 -52416.4790 310.2397 -11910.6448 229.5299 457427.4078 6.1107 3.0239 SMD 59700 -10.0977 -13.6934 5.0657 0 0 -98.9028 PRESSURE: 59700 -11648.7 -81.3842 -4.75331 -81.3842 -12001.2 -197.556 -16.3927 -192.507 -14023.4 GPRESSURE: 59700 178.024 -228.535 99.016 -112.394 -46.7729 26.1988 51.0863 63.4857 -1807.95 PRESSAVG: 59700 618.162 -56.1342 -63.7281 -56.1342 545.98 8.65293 -69.9168 10.4599 -1185.34 GPRESSAVG: 59700 615.179 -65.6643 -52.4679 -54.1028 539.171 15.2498 -78.9984 3.19948 -1179.71 ENERGY: 59700 6459.8978 12292.1896 5060.7594 267.9520 -113384.8588 1309.5618 0.8857 0.0000 35368.8314 -52624.7811 309.8797 -87993.6125 -52437.1982 309.8911 -12557.7736 -558.8989 456977.5060 -7.0664 -8.4530 SMD 59800 -9.98693 -13.1492 5.03229 0 0 -87.6456 PRESSURE: 59800 -11138.8 -79.3205 -202.81 -79.3205 -10882.6 223.073 -207.979 232.551 -12610.9 GPRESSURE: 59800 1015.41 0.219003 47.4981 -67.9076 1182.87 132.114 134.494 173.795 -720.043 PRESSAVG: 59800 530.396 -94.1725 -67.317 -94.1725 613.9 -47.398 -74.8004 -40.7713 -1153.86 GPRESSAVG: 59800 535.043 -87.5624 -73.3212 -90.9393 614.369 -63.7405 -66.4795 -30.2177 -1152.46 ENERGY: 59800 6395.9524 12260.8368 5099.4741 257.0193 -113398.8580 1399.0224 0.9969 0.0000 35301.7494 -52683.8067 309.2920 -87985.5561 -52495.0775 309.8134 -11544.0682 492.7459 456990.8457 -3.1871 -1.0172 SMD 59900 -9.67534 -12.9266 5.04895 0 0 -93.7783 PRESSURE: 59900 -11672.7 87.7685 -357.353 87.7685 -11210.9 -26.4705 -362.638 -23.8883 -13641.5 GPRESSURE: 59900 478.292 -71.0403 -135.06 -1.61614 806.066 -110.135 -35.6141 -151.454 -1431.96 PRESSAVG: 59900 518.77 23.8385 -13.4235 23.8385 668.323 10.2136 -17.326 16.5186 -1202.14 GPRESSAVG: 59900 524.056 17.75 -17.228 16.5812 676.363 20.0943 -13.7502 2.00506 -1200.29 ENERGY: 59900 6488.4454 12070.4511 5141.0092 259.4241 -113507.7773 1577.5116 0.3678 0.0000 35188.5704 -52781.9978 308.3004 -87970.5682 -52592.3365 309.3298 -12175.0543 -49.1992 457650.0733 -5.0151 0.0414 SMDTITLE: TS CURRENT_POSITION FORCE SMD 60000 -9.41183 -13.2539 4.96404 0 0 -64.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 60000 -12222.1 9.93988 1.12563 9.93988 -11898.6 49.3278 -2.88937 40.2865 -13571.2 GPRESSURE: 60000 169.755 -59.6172 270.35 -57.6332 169.262 77.8836 126.261 161.355 -1422.76 PRESSAVG: 60000 616.142 1.0025 -16.8722 1.0025 471.341 20.4285 -19.962 17.2499 -1160.23 GPRESSAVG: 60000 616.138 -0.382277 -8.67144 -6.32 463.297 19.2221 -20.5601 28.5989 -1157.04 TIMING: 60000 CPU: 1366.87, 0.0227535/step Wall: 1366.87, 0.0227535/step, 37.5433 hours remaining, 175.324219 MB of memory 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 6439.9447 12094.1782 5152.7585 261.3145 -113348.7542 1247.8055 0.6344 0.0000 35292.2678 -52859.8506 309.2089 -88152.1185 -52676.7476 309.3021 -12563.9766 -361.2472 457406.8258 -24.2476 -25.8699 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 -9.88072 -13.3665 5.0408 0 0 -91.6428 PRESSURE: 60100 -11410.3 118.773 -5.42503 118.773 -11335.9 -17.2766 -22.5139 -24.807 -13088 GPRESSURE: 60100 1073.25 23.3273 162.507 -1.25504 837.626 16.3806 115.484 -126.478 -720.672 PRESSAVG: 60100 631.476 -11.6788 5.50856 -11.6788 603.796 -27.4474 -7.80944 -33.3837 -1216.83 GPRESSAVG: 60100 630.822 -6.44568 5.45987 -8.61901 608.125 -22.8061 -10.1057 -40.6969 -1216.54 ENERGY: 60100 6380.4788 12158.9593 5117.5878 241.5368 -113324.4119 1348.4530 2.2759 0.0000 35320.4009 -52754.7193 309.4554 -88075.1202 -52566.2555 309.5189 -11944.7415 396.7346 456500.7402 6.1478 7.4695 SMD 60200 -10.5213 -13.6987 5.10003 0 0 -112.567 PRESSURE: 60200 -12034 97.4262 -217.274 97.4262 -11748.3 -22.4548 -223.162 -29.6744 -13382.2 GPRESSURE: 60200 303.773 -102.684 -127.146 -50.1992 314.288 -102.4 -82.8533 -170.572 -1283.13 PRESSAVG: 60200 552.729 -126.016 29.4933 -126.016 469.635 -2.2264 19.9134 -9.66576 -1012.38 GPRESSAVG: 60200 546.096 -119.045 23.2471 -121.528 474.845 -5.02009 4.60073 -13.3932 -1020.89 ENERGY: 60200 6468.1622 12237.4557 5131.1681 246.6727 -113267.5815 1283.8344 1.8902 0.0000 35143.6898 -52754.7084 307.9072 -87898.3982 -52571.9611 308.9989 -12388.1763 -221.6912 457044.1872 3.3270 0.0177 LDB: ============= START OF LOAD BALANCING ============== 1380.1 LDB: ============== END OF LOAD BALANCING =============== 1380.1 SMD 60300 -10.4168 -13.535 4.95847 0 0 -63.7353 PRESSURE: 60300 -11918.9 97.807 -311.166 97.807 -11737.5 308.654 -318.24 302.681 -13713.5 GPRESSURE: 60300 307.272 83.3194 -64.3971 28.0386 280.992 177.952 -204.738 212.521 -1561.77 PRESSAVG: 60300 551.722 41.7444 87.1286 41.7444 541.185 -47.4466 79.458 -53.5419 -1173.05 GPRESSAVG: 60300 555.375 38.7576 85.3324 44.6036 533.865 -52.7759 80.8677 -49.7507 -1171.78 ENERGY: 60300 6513.8950 12233.8871 5142.1283 240.7559 -112994.8821 1004.0232 0.9272 0.0000 35159.4954 -52699.7702 308.0456 -87859.2656 -52519.9268 309.5127 -12456.6631 -324.5007 458049.1045 -26.7157 -27.5134 LDB: ============= START OF LOAD BALANCING ============== 1382.39 LDB: TIME 1382.39 LOAD: AVG 1.54239 MAX 1.60198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26481 LDB: TIME 1382.39 LOAD: AVG 1.54239 MAX 1.60198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26481 LDB: ============== END OF LOAD BALANCING =============== 1382.39 SMD 60400 -10.2073 -13.284 5.03229 0 0 -89.7294 PRESSURE: 60400 -11427.5 -20.7609 -77.9842 -20.7609 -11397.5 200.339 -81.523 191.782 -12805.6 GPRESSURE: 60400 974.014 1.69072 183.256 32.0246 731.373 277.345 1.14173 198.637 -956.469 PRESSAVG: 60400 609.627 -70.2657 57.5115 -70.2657 578.623 14.2376 51.8335 6.747 -1134.34 GPRESSAVG: 60400 603.344 -74.8506 57.7376 -78.3362 587.004 18.9281 62.7936 16.8788 -1136.44 ENERGY: 60400 6404.6620 12227.0717 5100.3122 269.3307 -113159.6567 1340.2415 0.9461 0.0000 35201.8570 -52615.2355 308.4168 -87817.0925 -52425.3274 309.1386 -11876.8583 249.6395 456450.5465 17.9708 17.9691 SMD 60500 -10.3047 -12.8791 5.23046 0 0 -158.918 PRESSURE: 60500 -12066.3 29.0603 -215.99 29.0603 -11890.3 226.823 -223.808 221.801 -13206.7 GPRESSURE: 60500 95.3518 -31.9769 -141.374 -1.92721 57.7832 -38.253 39.4544 226.52 -1260.22 PRESSAVG: 60500 721.813 -83.3841 -71.5735 -83.3841 430.742 -1.87047 -76.7803 -9.84545 -1138.33 GPRESSAVG: 60500 729.267 -85.5025 -69.013 -76.4816 428.82 7.42541 -82.2948 -33.794 -1145.03 ENERGY: 60500 6400.8991 12356.0178 5067.0457 268.7853 -113088.9044 1021.7432 0.9793 0.0000 35391.1513 -52582.2827 310.0753 -87973.4341 -52393.3716 310.1343 -12387.7688 -369.0275 456958.3711 4.7424 4.3538 SMD 60600 -10.2057 -12.7835 5.55805 0 0 -273.069 PRESSURE: 60600 -11206.5 -133.979 18.3495 -133.979 -11292.9 -112.086 15.2446 -116.998 -12783.2 GPRESSURE: 60600 698.181 -240.112 58.7787 -206.225 852.23 -118.202 206.531 -79.9885 -749.395 PRESSAVG: 60600 566.22 -28.5559 106.496 -28.5559 477.349 28.1789 101.232 25.4084 -999.844 GPRESSAVG: 60600 561.098 -35.5091 100.665 -28.128 474.855 23.8786 110.137 34.1372 -994.203 ENERGY: 60600 6411.6135 12278.8090 5114.9728 283.4430 -113223.8407 1306.1640 1.2186 0.0000 35257.0699 -52570.5500 308.9005 -87827.6199 -52380.6942 310.1422 -11760.8548 267.0054 456347.6902 14.5751 13.9165 SMD 60700 -10.1028 -12.6237 5.40804 0 0 -221.306 PRESSURE: 60700 -11702 63.1006 136.32 63.1006 -11921.9 28.2238 130.915 23.0156 -13136.2 GPRESSURE: 60700 554.168 15.9782 150.781 69.2975 330.314 179.379 -122.49 38.0675 -1066.76 PRESSAVG: 60700 593.291 -93.0319 144.216 -93.0319 427.626 -60.1387 140.72 -64.169 -1069.55 GPRESSAVG: 60700 597.064 -83.4835 148.395 -99.6093 433.449 -63.9919 128.75 -61.3385 -1064.25 ENERGY: 60700 6384.7813 12322.2793 5126.7863 246.3826 -113102.0847 1119.2220 1.6201 0.0000 35414.8594 -52486.1538 310.2830 -87901.0132 -52306.8125 310.2892 -12253.3473 -60.7581 456276.0390 -16.2124 -11.2449 SMD 60800 -10.2291 -12.5691 5.2789 0 0 -176.79 PRESSURE: 60800 -11663.5 -88.8305 294.43 -88.8305 -11405.6 -94.7431 297.812 -101.745 -13057.3 GPRESSURE: 60800 653.973 -58.9673 122.666 -224.128 610.625 -51.9445 8.50105 -112.781 -1009.05 PRESSAVG: 60800 571.157 14.1852 59.6552 14.1852 483.763 3.75949 59.1133 -6.15207 -1108.78 GPRESSAVG: 60800 580.159 7.70767 58.1176 25.8806 481.298 1.46651 64.8759 -2.19521 -1115.05 ENERGY: 60800 6410.7311 12325.3549 5104.7614 246.6146 -113166.3447 1305.9207 0.7641 0.0000 35226.2654 -52545.9325 308.6306 -87772.1979 -52358.3164 310.3749 -12042.1581 85.1819 457132.5127 -17.9547 -17.8634 SMD 60900 -10.49 -12.6139 5.06553 0 0 -103.012 PRESSURE: 60900 -12057.1 -133.779 -14.4319 -133.779 -12052.7 -197.743 -9.63543 -208.155 -13303 GPRESSURE: 60900 111.304 -31.6175 98.9908 -27.3248 390.635 -45.9539 -11.5597 -208.338 -1122.34 PRESSAVG: 60900 592.118 68.3607 29.6264 68.3607 530.445 -111.265 35.1871 -119.245 -1063.53 GPRESSAVG: 60900 583.173 72.187 33.6716 69.7694 531.886 -103.828 33.2701 -125.27 -1061.68 ENERGY: 60900 6465.4394 12322.2127 5130.0877 240.7041 -113314.8910 1389.2862 1.2135 0.0000 35229.2639 -52536.6834 308.6569 -87765.9473 -52355.3656 310.7114 -12470.9072 -206.8014 457474.9449 19.6779 17.7922 SMD 61000 -10.2757 -13.0605 5.11577 0 0 -120.815 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 61000 -11466.8 84.6985 45.0617 84.6985 -11934.6 -195.501 49.1277 -212.363 -13757 GPRESSURE: 61000 467.38 187.082 113.065 66.6063 483.841 -163.957 -56.3872 -144.634 -1651.5 PRESSAVG: 61000 606.182 39.669 100.729 39.669 566.032 -2.26528 103.278 -13.9029 -1098.26 GPRESSAVG: 61000 601.061 39.43 102.203 30.6084 565.725 -18.0189 101.509 -8.69246 -1098.04 TIMING: 61000 CPU: 1389.74, 0.0228728/step Wall: 1389.74, 0.0228728/step, 37.7337 hours remaining, 175.324219 MB of memory 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 6424.5507 12249.2589 5177.4564 267.1135 -113343.0860 1296.4191 1.5095 0.0000 35402.9214 -52523.8565 310.1784 -87926.7779 -52339.4770 310.3923 -12386.1521 -233.4263 457970.5336 24.6523 22.9158 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 -10.094 -13.4586 4.82388 0 0 -19.7589 PRESSURE: 61100 -11857.5 273.498 26.0303 273.498 -11599.9 149.103 34.6302 136.624 -13088 GPRESSURE: 61100 386.506 190.303 -26.7966 293.585 172.76 322.757 -225.736 222.906 -1209.54 PRESSAVG: 61100 431.016 46.7031 72.9419 46.7031 559.491 -3.40054 78.5786 -21.5714 -1042.96 GPRESSAVG: 61100 436.926 36.8135 77.3082 48.1665 547.05 7.41085 89.1234 -29.4223 -1048.59 ENERGY: 61100 6433.3816 12289.5748 5109.1307 251.2628 -113159.6463 1262.7097 0.8963 0.0000 35282.0016 -52530.6889 309.1190 -87812.6905 -52347.3105 310.5621 -12181.7921 -216.7596 458085.2096 -17.4844 -21.5380 SMD 61200 -10.5991 -13.4976 4.98858 0 0 -77.3245 PRESSURE: 61200 -11770.5 308.991 239.605 308.991 -12058.9 -631.777 248.613 -639.018 -13427.8 GPRESSURE: 61200 388.699 153.207 11.22 104.983 311.43 -282.594 -87.2642 -327.735 -1325.35 PRESSAVG: 61200 550.852 -11.7484 164.609 -11.7484 580.87 -36.975 174.074 -47.3597 -1139.8 GPRESSAVG: 61200 555.403 4.88936 157.133 -26.929 590.003 -37.3033 165.386 -40.6395 -1129.46 ENERGY: 61200 6396.4614 12306.3070 5088.0090 253.1682 -113337.4548 1286.1128 0.9524 0.0000 35487.4592 -52518.9847 310.9190 -88006.4439 -52332.6960 310.1556 -12419.0913 -208.4078 458233.7258 -2.6940 5.3160 SMD 61300 -10.5421 -13.3493 5.24193 0 0 -165.682 PRESSURE: 61300 -11453.5 11.0216 117.985 11.0216 -11663.4 -51.3689 119.714 -47.594 -12844.9 GPRESSURE: 61300 694.19 -148.508 195.983 -186.634 707.585 33.075 135.934 159.234 -826.739 PRESSAVG: 61300 514.646 -46.9773 134.823 -46.9773 557.339 -41.172 137.988 -43.051 -1169.29 GPRESSAVG: 61300 510.02 -56.4706 138.44 -43.2386 557.595 -36.251 137.558 -48.5421 -1168.34 ENERGY: 61300 6452.7831 12280.5769 5053.2386 244.1792 -113404.8627 1431.7923 0.5473 0.0000 35372.7257 -52569.0195 309.9138 -87941.7452 -52379.8310 310.1791 -11987.2676 191.6786 457316.3246 -32.4343 -33.5753 SMD 61400 -10.8537 -12.9162 5.52945 0 0 -265.915 PRESSURE: 61400 -11257.8 40.6936 -198.022 40.6936 -11580.9 -144.827 -200.632 -131.458 -12800.1 GPRESSURE: 61400 833.436 -41.9593 77.8632 -40.6132 481.398 -176.139 -208.664 -239.082 -925.358 PRESSAVG: 61400 660.762 7.75217 54.8229 7.75217 512.34 -68.4925 55.3201 -61.4093 -1227.54 GPRESSAVG: 61400 654.826 10.1361 61.8799 10.5667 512.17 -64.0136 54.6794 -55.7287 -1226.55 ENERGY: 61400 6430.9738 12258.7856 5079.1639 243.4763 -113256.2521 1223.7754 0.3725 0.0000 35436.1317 -52583.5730 310.4693 -88019.7047 -52396.0972 310.8897 -11879.6181 129.8251 456741.5859 -18.1448 -19.8510 SMD 61500 -9.90138 -13.0012 5.26597 0 0 -174.728 PRESSURE: 61500 -11696 49.5295 18.7826 49.5295 -11412.5 234.752 13.5103 248.644 -13955.5 GPRESSURE: 61500 268.634 -185.212 -48.4186 -153.79 552.563 162.552 -75.828 114.083 -1721.58 PRESSAVG: 61500 667.047 -52.8447 31.5697 -52.8447 622.921 115.32 26.2962 130.604 -1262.43 GPRESSAVG: 61500 678.073 -51.8639 30.2111 -49.0996 615.556 103.877 28.3157 123.618 -1263.25 ENERGY: 61500 6452.9426 12355.6237 5058.6232 257.2157 -113177.0177 1079.9629 1.5388 0.0000 35348.8613 -52622.2495 309.7047 -87971.1108 -52431.9395 310.4799 -12354.6638 -300.1274 457252.0550 9.1791 10.1273 SMD 61600 -9.79538 -12.5964 5.42582 0 0 -230.607 PRESSURE: 61600 -11485.5 132.462 -62.4821 132.462 -11185.7 10.362 -63.7506 21.6333 -13199.6 GPRESSURE: 61600 466.448 -121.243 -73.6539 -55.2673 816.341 -54.1869 -25.334 -119.64 -1099.71 PRESSAVG: 61600 555.852 -39.7628 120.204 -39.7628 678.754 -24.164 116.75 -13.5022 -1214.52 GPRESSAVG: 61600 546.234 -43.3004 111.738 -37.3133 689.391 -26.3776 117.515 -5.72005 -1218.89 ENERGY: 61600 6455.5813 12169.2332 5116.6716 252.9052 -113312.8087 1269.9148 0.6392 0.0000 35395.0397 -52652.8236 310.1093 -88047.8633 -52460.8406 310.7604 -11956.9599 61.0247 456838.9937 6.6941 5.5799 SMD 61700 -9.83475 -12.1053 5.56029 0 0 -277.67 PRESSURE: 61700 -11423.7 121.157 -44.6262 121.157 -11205.4 -36.7238 -53.4877 -26.8504 -12998.4 GPRESSURE: 61700 844.649 -36.9851 113.625 -141.391 794.279 -26.8025 -25.0239 6.23816 -681.12 PRESSAVG: 61700 513.416 35.0237 78.3017 35.0237 714.306 -24.7612 75.8927 -12.6717 -1178.61 GPRESSAVG: 61700 519.766 44.1989 79.281 36.3935 708.259 -12.9586 76.0846 -26.1674 -1179.56 ENERGY: 61700 6437.2596 12353.1707 5099.2269 267.9563 -113325.9553 1240.2702 1.1302 0.0000 35174.3642 -52752.5773 308.1759 -87926.9414 -52569.6514 309.9265 -11875.8443 319.2692 456075.7111 16.3714 16.1536 SMD 61800 -10.0663 -12.4334 5.52481 0 0 -265.689 PRESSURE: 61800 -11885.2 91.1559 141.159 91.1559 -11852.1 -90.5321 144.596 -78.8156 -13495.8 GPRESSURE: 61800 186.911 13.5627 19.4064 -26.3385 555.435 -32.284 210.673 -145.344 -1316.06 PRESSAVG: 61800 562.499 28.4097 174.113 28.4097 579.111 15.4689 171.202 25.7397 -1211.29 GPRESSAVG: 61800 559.035 24.3442 167.031 23.1654 588.756 10.6016 169.633 34.2031 -1211.09 ENERGY: 61800 6395.3385 12233.9874 5128.5593 265.5301 -113188.1931 1092.4382 1.0483 0.0000 35163.5823 -52907.7089 308.0814 -88071.2912 -52722.8979 309.3894 -12411.0281 -191.2372 455997.4568 -23.2253 -21.0984 SMD 61900 -10.2499 -13.143 5.96195 0 0 -417.9 PRESSURE: 61900 -11239.5 -94.3873 124.851 -94.3873 -11663.4 -281.1 131.779 -277.799 -13625.3 GPRESSURE: 61900 710.876 -6.28326 39.0391 -144.417 370.643 -164.663 37.2944 -79.5655 -1320.16 PRESSAVG: 61900 627.149 48.9955 74.9572 48.9955 684.259 -98.2674 80.509 -88.9036 -1217.62 GPRESSAVG: 61900 635.252 38.0327 75.9974 51.0464 680.117 -89.5466 82.1886 -87.3047 -1210.74 ENERGY: 61900 6246.5089 12170.8884 5059.4185 263.6372 -113226.1172 1131.5601 1.4598 0.0000 35460.0150 -52892.6292 310.6786 -88352.6443 -52704.0900 309.9080 -12176.0681 -79.5482 455142.8275 31.2628 34.8777 SMD 62000 -10.4367 -13.2936 5.29664 0 0 -187.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 62000 -11614.3 -146.874 231.448 -146.874 -11600.8 -18.6767 237.46 -24.2447 -13662.6 GPRESSURE: 62000 553.257 -46.3636 153.454 -92.9737 614.394 -77.7991 236.171 -3.2076 -1637.85 PRESSAVG: 62000 611.715 27.1125 141.396 27.1125 686.944 9.56654 145.431 8.58037 -1338.19 GPRESSAVG: 62000 620.395 37.8993 146.481 28.3542 689.257 -7.85308 140.499 14.8863 -1343.83 TIMING: 62000 CPU: 1412.48, 0.0227414/step Wall: 1412.48, 0.0227414/step, 37.5107 hours remaining, 175.324219 MB of memory 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 6392.5367 12247.8527 5029.6667 258.9662 -113111.1434 1156.3104 1.3947 0.0000 35169.5646 -52854.8514 308.1339 -88024.4160 -52664.3143 309.8662 -12292.5546 -156.7324 455387.0491 -13.1780 -11.3930 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 -10.0035 -13.4204 5.0712 0 0 -109.15 PRESSURE: 62100 -12013.2 -306.792 448.101 -306.792 -11155.1 70.7127 462.716 74.4484 -13908.4 GPRESSURE: 62100 643.403 -36.358 373.943 -288.935 1011.63 -36.3812 364.437 61.8723 -1491.99 PRESSAVG: 62100 587.085 -68.941 181.552 -68.941 732.91 73.9579 192.112 72.0973 -1234.24 GPRESSAVG: 62100 573.768 -77.9455 174.301 -63.3271 736.35 77.8773 191.644 72.3889 -1225.82 ENERGY: 62100 6378.5767 12299.3989 5013.3374 247.7002 -113569.0388 1330.5773 2.0018 0.0000 35510.3950 -52787.0516 311.1200 -88297.4466 -52596.2540 310.3925 -12358.8895 54.3479 454918.2389 28.5847 28.0982 SMD 62200 -9.97829 -13.4843 5.15424 0 0 -138.346 PRESSURE: 62200 -11620.4 123.975 -178.693 123.975 -11894.4 -13.3484 -162.037 -10.4686 -13664.4 GPRESSURE: 62200 915.33 108.499 -108.948 142.561 588.2 -161.366 -155.091 56.0789 -1155.37 PRESSAVG: 62200 560.311 -78.9729 -19.1928 -78.9729 764.204 -55.744 -4.32903 -51.0375 -1288.96 GPRESSAVG: 62200 558.075 -68.5448 -20.8044 -82.4301 761.779 -61.5602 8.06412 -49.2392 -1298.01 ENERGY: 62200 6337.1654 12338.0039 5038.8722 244.4369 -113248.5807 1116.6949 1.1368 0.0000 35397.8037 -52774.4668 310.1335 -88172.2705 -52592.1786 310.6178 -12393.0633 116.0545 455736.4907 11.8509 7.2814 SMD 62300 -10.3561 -12.7848 5.43899 0 0 -237.614 PRESSURE: 62300 -11911.1 -159.681 516.639 -159.681 -11953.3 302.816 527.342 307.638 -13988.6 GPRESSURE: 62300 485.07 -26.2017 273.88 -146.844 260.824 139.093 383.747 65.9616 -1386.78 PRESSAVG: 62300 712.262 -99.2819 43.8737 -99.2819 580.814 35.0465 57.6354 38.7697 -1304.49 GPRESSAVG: 62300 720.255 -97.8762 46.01 -110.012 570.064 49.9349 59.1219 30.067 -1300.05 ENERGY: 62300 6481.1470 12282.6081 5055.2734 253.8447 -113360.9733 1166.4765 0.5894 0.0000 35426.2865 -52694.7477 310.3831 -88121.0343 -52505.7980 310.6112 -12617.6537 -213.6279 455267.0272 -3.8051 -3.2432 SMD 62400 -10.3358 -12.4517 5.62199 0 0 -301.535 PRESSURE: 62400 -11161.8 -85.9678 405.148 -85.9678 -11304.8 -302.526 410.13 -288.492 -13165.9 GPRESSURE: 62400 1102.75 16.3033 119.825 12.0282 994.015 -189.565 253.789 -225.596 -801.052 PRESSAVG: 62400 686.977 -33.7935 20.4951 -33.7935 635.576 -70.2874 26.0404 -59.5062 -1248.86 GPRESSAVG: 62400 681.533 -40.6408 29.7473 -21.8073 630.315 -78.7454 7.68509 -57.8594 -1250.89 ENERGY: 62400 6463.3830 12204.5742 5072.7093 240.2088 -113331.3946 1368.7423 0.5314 0.0000 35330.9637 -52650.2818 309.5479 -87981.2455 -52470.2199 310.6720 -11877.4858 431.9052 455227.7337 24.5631 20.3178 SMD 62500 -9.73458 -12.9955 5.24339 0 0 -170.358 PRESSURE: 62500 -11142.7 -154.979 201.473 -154.979 -11286.5 -390.299 206.062 -374.485 -13220.8 GPRESSURE: 62500 925.414 66.0412 375.366 -10.9322 797.59 -192.102 197.189 -122.325 -967.045 PRESSAVG: 62500 600.836 -89.64 37.2955 -89.64 685.237 -48.7773 41.7163 -33.4849 -1315.14 GPRESSAVG: 62500 603.603 -86.957 32.3803 -98.4719 690.735 -45.5899 60.5932 -22.0829 -1314.33 ENERGY: 62500 6447.0930 12179.4593 5103.4090 236.9917 -113204.1628 1319.2776 0.8158 0.0000 35160.6387 -52756.4777 308.0556 -87917.1164 -52573.6431 310.4223 -11883.3278 251.9862 455361.3218 -9.6875 -6.6628 SMD 62600 -9.50013 -12.8866 5.20575 0 0 -157.63 PRESSURE: 62600 -11335.8 -83.9444 -253.99 -83.9444 -11657.9 -275.779 -252.837 -264.988 -13564.4 GPRESSURE: 62600 452.221 -71.0572 49.6887 -74.9754 560.026 -51.9074 -187.158 -77.5443 -1598 PRESSAVG: 62600 585.281 -41.6012 23.3037 -41.6012 667.127 -44.3064 26.6479 -29.1822 -1216.67 GPRESSAVG: 62600 575.408 -43.4001 30.967 -47.3773 670.117 -45.1759 24.2334 -40.3872 -1212.17 ENERGY: 62600 6464.3890 12354.7163 5126.0392 247.3728 -113176.5822 1209.8381 0.8637 0.0000 35066.5775 -52706.7856 307.2315 -87773.3631 -52517.4536 308.6477 -12186.0101 -195.2499 455833.2691 11.9123 11.1181 SMD 62700 -9.5269 -12.9253 5.06681 0 0 -109.711 PRESSURE: 62700 -11388.1 -240.6 -37.1472 -240.6 -11807.1 -216.378 -37.8581 -212.394 -13322.4 GPRESSURE: 62700 790.104 -334.645 -69.1814 -313.237 365.014 1.41317 2.55701 75.3302 -1353 PRESSAVG: 62700 616.061 -78.5883 24.5083 -78.5883 660.164 -0.275748 23.7522 4.52281 -1247.6 GPRESSAVG: 62700 622.913 -85.9166 16.2668 -69.4828 657.387 0.928339 19.3102 4.15115 -1248.46 ENERGY: 62700 6382.0147 12176.4834 5089.0105 230.5043 -113073.8586 1072.5702 1.2360 0.0000 35503.9042 -52618.1352 311.0631 -88122.0394 -52428.7919 308.9950 -12172.5450 -65.9604 456722.8205 9.5429 10.6140 SMD 62800 -9.98764 -13.3246 5.25364 0 0 -174.964 PRESSURE: 62800 -12043.6 -8.95582 -481.151 -8.95582 -11385.1 -94.3534 -477.692 -90.4603 -13021.3 GPRESSURE: 62800 173.106 -3.43812 -169.871 -28.8342 592.357 -76.1725 -26.7026 -56.1201 -1219.67 PRESSAVG: 62800 544.475 -68.636 -34.7902 -68.636 647.478 -41.328 -33.9178 -35.9608 -1207.44 GPRESSAVG: 62800 541.969 -55.7893 -35.9412 -66.9344 647.76 -53.2356 -34.2292 -28.5299 -1213.92 ENERGY: 62800 6430.4913 12264.8447 5112.4920 240.2471 -113259.9689 1255.8415 0.1645 0.0000 35261.1717 -52694.7161 308.9365 -87955.8878 -52506.5806 310.0208 -12150.0001 -151.4025 457518.0407 -5.1608 -8.0618 SMD 62900 -10.2448 -13.126 5.0198 0 0 -94.0762 PRESSURE: 62900 -11006.1 26.2654 -330.317 26.2654 -11367.4 98.0796 -334.58 100.529 -13278.4 GPRESSURE: 62900 693.136 -170.93 -82.6368 -133.096 715.492 78.4952 -192.054 -1.74514 -1293.45 PRESSAVG: 62900 429.485 -4.27018 35.0796 -4.27018 712.95 -42.6971 34.4671 -41.2249 -1223.2 GPRESSAVG: 62900 431.096 1.04372 39.2346 -9.80943 714.126 -33.2088 29.2489 -54.726 -1221.65 ENERGY: 62900 6404.4899 12284.9487 5098.7699 230.0443 -113363.5680 1252.7822 0.1990 0.0000 35386.4652 -52705.8689 310.0342 -88092.3341 -52516.9087 309.6122 -11883.9743 38.3923 457070.2550 -26.9234 -25.4768 SMD 63000 -10.47 -13.3525 5.20513 0 0 -158.806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 63000 -11845.2 41.1172 -130.508 41.1172 -11848.4 96.8621 -132.159 108.032 -13245.2 GPRESSURE: 63000 424.81 -101.561 -56.9403 -197.736 599.012 -51.679 -187.571 186.36 -1293.79 PRESSAVG: 63000 654.387 -22.3324 -6.51351 -22.3324 616.719 29.8108 -8.3943 36.8895 -1193.59 GPRESSAVG: 63000 651.824 -31.9858 -11.4917 -15.8059 626.853 23.7287 -8.21321 47.1464 -1195.71 TIMING: 63000 CPU: 1435.33, 0.0228437/step Wall: 1435.33, 0.0228437/step, 37.673 hours remaining, 175.324219 MB of memory 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 6374.7726 12138.7074 5071.8227 233.7851 -113144.5054 1237.9761 0.3243 0.0000 35320.2311 -52766.8861 309.4539 -88087.1172 -52577.7457 309.1436 -12312.9369 -89.9893 457331.8209 25.8404 27.6554 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 -10.375 -13.4344 5.14641 0 0 -138.752 PRESSURE: 63100 -11345.6 240.55 -177.324 240.55 -11586.9 458.201 -178.327 466.431 -13502.6 GPRESSURE: 63100 607.963 236.808 -159.509 227.46 617.368 220.799 -94.3063 340.242 -1523.03 PRESSAVG: 63100 504.746 4.59918 72.4075 4.59918 636.115 146.178 71.5119 157.757 -1120.3 GPRESSAVG: 63100 501.424 -1.18602 77.27 4.88791 629.851 150.59 71.6586 156.118 -1127.87 ENERGY: 63100 6486.0285 12225.5600 5045.7990 260.8988 -113201.4705 1267.9468 1.0479 0.0000 35183.6107 -52730.5787 308.2569 -87914.1894 -52550.1684 308.9309 -12145.0425 -99.2341 457985.4082 6.8544 1.1364 SMD 63200 -10.1244 -13.2042 4.7518 0 0 -2.01374 PRESSURE: 63200 -11212.2 292.56 -496.141 292.56 -11488 -31.6108 -497.781 -26.8424 -12887.2 GPRESSURE: 63200 836.528 270.964 -6.75697 429.736 795.835 -180.557 -253.326 -125.689 -727.58 PRESSAVG: 63200 498.021 -5.97441 66.8468 -5.97441 527.836 69.6125 68.0887 77.3731 -1140.64 GPRESSAVG: 63200 502.081 6.61433 63.0544 -10.9633 524.871 75.2021 79.7675 65.0617 -1137.22 ENERGY: 63200 6400.1504 12315.0561 5042.9562 243.8769 -113426.0077 1503.7018 0.4188 0.0000 35101.3630 -52818.4844 307.5363 -87919.8474 -52638.5023 309.1532 -11862.4347 301.5943 457776.8311 -38.2608 -36.7569 SMD 63300 -10.4471 -13.7562 5.08604 0 0 -118.475 PRESSURE: 63300 -11937.9 531.41 -104.395 531.41 -11690.6 190.666 -107.905 203.218 -13027.9 GPRESSURE: 63300 382.653 210.683 -33.3336 209.154 387.543 65.7946 -41.9205 191.176 -951.984 PRESSAVG: 63300 475.395 164.556 19.0123 164.556 737.736 35.4152 17.1079 45.5663 -1145.79 GPRESSAVG: 63300 482.974 152.431 16.8505 168.98 737.924 34.8999 20.5558 56.0821 -1146.15 ENERGY: 63300 6476.7604 12232.4449 5025.0303 234.2629 -113586.9066 1481.9309 1.3008 0.0000 35337.6514 -52797.5251 309.6065 -88135.1764 -52618.4371 309.5700 -12218.8153 -60.5958 457832.3571 22.4470 24.9147 SMD 63400 -10.3891 -13.9812 5.11971 0 0 -130.52 PRESSURE: 63400 -10963.7 217.86 -168.364 217.86 -12008 -140.792 -175.766 -123.577 -13720 GPRESSURE: 63400 625.159 170.419 -8.98023 61.7616 438.787 -96.484 -165.622 -85.0111 -1520.04 PRESSAVG: 63400 455.609 31.0999 57.1462 31.0999 517.668 46.3012 53.8313 58.8127 -1028.23 GPRESSAVG: 63400 444.748 38.6447 55.3339 27.7535 521.077 48.0425 44.6126 60.0683 -1024.15 ENERGY: 63400 6475.5822 12241.1297 5061.4410 239.6829 -113329.2235 1281.2131 0.9254 0.0000 35274.3410 -52754.9083 309.0518 -88029.2492 -52570.5784 309.7738 -12230.5519 -152.0325 458203.9737 -18.3182 -19.4420 SMD 63500 -9.88497 -13.2029 4.90305 0 0 -55.6016 PRESSURE: 63500 -11373.3 156.428 -287.699 156.428 -11498.1 66.0635 -296.438 77.0648 -13719 GPRESSURE: 63500 354.358 14.8235 52.1266 214.977 667.793 18.9382 -111.71 61.7792 -1594.69 PRESSAVG: 63500 530.831 -12.5933 95.6605 -12.5933 594.407 -22.7104 84.1109 -8.61705 -1088.76 GPRESSAVG: 63500 536.297 -14.2633 99.7108 0.165938 588.895 -27.9738 95.2579 -11.0659 -1087.86 ENERGY: 63500 6422.6724 12147.2954 5064.6659 255.6790 -113359.1533 1272.5348 0.7775 0.0000 35447.9426 -52747.5857 310.5728 -88195.5283 -52560.2458 310.4052 -12196.7950 -190.8452 457826.5601 12.1592 12.4422 SMD 63600 -9.45192 -12.8692 5.35351 0 0 -212.436 PRESSURE: 63600 -11511.7 295.336 113.407 295.336 -11440.8 164.233 105.925 169.104 -13142.2 GPRESSURE: 63600 710.315 3.89331 102.638 34.1529 767.021 2.33785 159.051 83.4703 -924.686 PRESSAVG: 63600 546.449 -0.630676 93.0432 -0.630676 592.512 -76.9626 86.384 -69.8235 -1156.55 GPRESSAVG: 63600 555.164 1.64758 89.2071 -18.3915 590.311 -80.2136 74.1586 -66.0042 -1150.03 ENERGY: 63600 6272.7380 12464.7063 5088.8283 229.5403 -113451.4453 1352.0030 0.9871 0.0000 35392.4485 -52650.1938 310.0866 -88042.6422 -52452.6101 310.4618 -12031.5770 184.2170 456921.3932 -5.8622 -1.5180 SMD 63700 -9.32937 -12.6074 5.67368 0 0 -324.009 PRESSURE: 63700 -11970.2 102.213 245.313 102.213 -12104.3 441.846 242.94 452.43 -13468.5 GPRESSURE: 63700 420.473 100.054 281.414 -10.1279 481.963 211.517 347.951 254.517 -1292.55 PRESSAVG: 63700 616.447 40.4447 121.294 40.4447 514.582 69.636 115.311 77.3183 -1105.9 GPRESSAVG: 63700 609.66 35.0252 121.251 44.5899 528.955 74.0109 124.64 73.1573 -1110 ENERGY: 63700 6559.9771 12134.8118 5082.9713 256.6455 -113272.7153 1211.2214 0.9408 0.0000 35471.7885 -52554.3589 310.7817 -88026.1473 -52373.4168 310.6621 -12514.3331 -130.0388 456573.8929 8.3756 9.5370 SMD 63800 -9.48188 -12.2927 5.33576 0 0 -206.963 PRESSURE: 63800 -11447.3 -55.2229 -158.957 -55.2229 -11350.2 197.741 -162.072 208.019 -13150.9 GPRESSURE: 63800 736.473 -104.697 -127.069 -17.1681 1030.38 176.489 -176.751 203.33 -903.175 PRESSAVG: 63800 587.642 -35.3187 130.885 -35.3187 521.108 77.8555 129.02 90.6469 -1140.8 GPRESSAVG: 63800 580.017 -26.908 140.649 -22.8334 521.625 75.0788 117.653 99.8225 -1147.99 ENERGY: 63800 6435.3560 12355.5816 5116.0251 252.6002 -113686.6870 1561.9538 0.5205 0.0000 35459.8982 -52504.7515 310.6776 -87964.6497 -52323.0740 311.8237 -11982.7813 287.8915 456896.8438 -10.6845 -15.4488 SMD 63900 -9.47293 -12.3279 5.12654 0 0 -134.63 PRESSURE: 63900 -11495.1 137.06 462.344 137.06 -12032 54.4889 449.375 63.63 -13366.3 GPRESSURE: 63900 778.096 185.635 206.429 173.131 289.931 147.857 303.171 -28.5839 -989.011 PRESSAVG: 63900 666.639 68.1614 81.6525 68.1614 573.607 32.9173 77.0542 42.0708 -1169.18 GPRESSAVG: 63900 667.586 65.7969 71.1992 66.4219 555.446 34.5845 75.3452 31.0257 -1166.8 ENERGY: 63900 6460.3305 12112.9815 5109.1614 262.0451 -113263.1458 1348.8506 0.8939 0.0000 35438.6832 -52530.1995 310.4917 -87968.8827 -52340.4557 311.2920 -12297.8035 26.3387 457632.2506 23.6885 18.7438 SMD 64000 -9.15332 -12.7403 5.25278 0 0 -178.83 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 64000 -11570.2 90.6603 -80.0165 90.6603 -11425.4 36.7886 -88.3902 41.4088 -13153.2 GPRESSURE: 64000 715.295 -155.028 182.652 -62.4912 795.227 56.1292 -55.7417 -76.1368 -915.392 PRESSAVG: 64000 599.357 52.0989 15.9086 52.0989 560.344 -50.879 3.96043 -44.1158 -1141.93 GPRESSAVG: 64000 603.429 49.105 24.4422 39.5029 563.4 -53.6021 6.47109 -39.922 -1147.05 TIMING: 64000 CPU: 1458.22, 0.0228888/step Wall: 1458.22, 0.0228888/step, 37.741 hours remaining, 175.324219 MB of memory 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 6473.2572 12306.0968 5023.2509 251.7015 -113513.7711 1434.1386 0.8162 0.0000 35460.4822 -52564.0278 310.6827 -88024.5100 -52376.4134 310.7583 -12049.6124 198.3767 456048.0141 5.9230 6.5922 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 -9.33564 -12.7318 5.13784 0 0 -139.25 PRESSURE: 64100 -11248.4 -98.9309 79.1645 -98.9309 -11408.9 -86.446 78.9829 -82.3776 -13158.7 GPRESSURE: 64100 611.867 -120.123 223.22 -87.9978 566.265 171.236 175.902 -72.9917 -1108.86 PRESSAVG: 64100 700.151 3.40208 -19.049 3.40208 560.971 62.281 -22.2869 65.7416 -1303.74 GPRESSAVG: 64100 694.077 2.82557 -23.9809 12.8167 558.73 61.7476 -15.136 69.2832 -1295.76 ENERGY: 64100 6445.8705 12244.5546 5092.5200 254.4787 -113432.4123 1344.6805 0.6337 0.0000 35450.2341 -52599.4403 310.5929 -88049.6744 -52419.6395 311.3853 -11938.6556 23.0893 456992.1824 -14.2057 -14.3180 SMD 64200 -9.43918 -12.5695 5.28544 0 0 -190.871 PRESSURE: 64200 -11282.5 557.42 -282.125 557.42 -11548.4 136.428 -278.599 142.02 -13304.4 GPRESSURE: 64200 617.368 386.639 -45.7267 315.27 486.299 -1.47332 -152.531 97.7803 -1204.14 PRESSAVG: 64200 761.639 34.7194 -16.3997 34.7194 494.106 -191.261 -14.9896 -183.626 -1252.31 GPRESSAVG: 64200 766.722 34.5912 -15.0498 34.4988 498.586 -183.204 -32.3937 -185.177 -1258.09 ENERGY: 64200 6427.0319 12199.3070 5061.0077 236.1128 -113112.5394 1232.3479 0.6999 0.0000 35341.9500 -52614.0822 309.6442 -87956.0321 -52423.7674 310.7448 -12045.1291 -33.4897 457745.3205 1.1450 2.4073 LDB: ============= START OF LOAD BALANCING ============== 1471.43 LDB: ============== END OF LOAD BALANCING =============== 1471.43 SMD 64300 -9.82609 -12.4426 5.29549 0 0 -194.711 PRESSURE: 64300 -11713.3 257.851 170.991 257.851 -11142.3 272.355 166.025 279.439 -13872.6 GPRESSURE: 64300 273.013 44.4515 90.1055 203.797 694.686 2.78731 211.944 135.206 -1570.17 PRESSAVG: 64300 564.503 -1.2486 100.437 -1.2486 534.725 59.2537 98.5604 66.0484 -1165.88 GPRESSAVG: 64300 571.174 6.04568 92.1268 -2.77025 542.535 48.6288 119.16 61.883 -1158.9 ENERGY: 64300 6410.4079 12298.4185 5079.3041 256.4360 -113269.0852 1285.8281 0.5461 0.0000 35315.0930 -52623.0515 309.4089 -87938.1445 -52437.9937 310.4301 -12242.7439 -200.8248 457110.3496 -22.2188 -15.0633 LDB: ============= START OF LOAD BALANCING ============== 1473.7 LDB: TIME 1473.7 LOAD: AVG 1.55793 MAX 1.61975 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27977 LDB: TIME 1473.7 LOAD: AVG 1.55793 MAX 1.61975 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27977 LDB: ============== END OF LOAD BALANCING =============== 1473.7 SMD 64400 -10.0275 -13.1383 5.17172 0 0 -152.061 PRESSURE: 64400 -11880.2 203.59 56.8583 203.59 -12155.7 42.9115 53.6052 54.6599 -13323.4 GPRESSURE: 64400 234.921 119.498 -40.5865 140.052 239.725 -6.11991 39.5013 -72.1728 -1287.24 PRESSAVG: 64400 676.161 -0.916766 95.211 -0.916766 631.552 -58.4459 91.5157 -47.6768 -1289.95 GPRESSAVG: 64400 674.466 -6.29021 100.05 4.55752 632.261 -56.2702 84.2821 -46.8147 -1296.05 ENERGY: 64400 6381.2099 12369.0656 5099.1234 267.4293 -113224.1614 1229.5940 0.4061 0.0000 35308.2448 -52569.0884 309.3489 -87877.3332 -52381.9188 310.4331 -12453.0839 -270.8663 457179.0095 5.9197 3.5579 SMD 64500 -9.7597 -13.8309 5.18913 0 0 -158.457 PRESSURE: 64500 -11859.7 370.749 414.778 370.749 -11657.3 37.5253 406.72 44.3956 -13583.7 GPRESSURE: 64500 668.625 257.645 136.239 119.219 726.029 80.8025 34.0189 175.365 -1205.08 PRESSAVG: 64500 672.902 -96.6523 75.8579 -96.6523 591.041 -31.8341 69.9358 -23.064 -1281.77 GPRESSAVG: 64500 675.951 -96.9216 71.1657 -105.151 594.343 -31.3229 65.8058 -21.7802 -1280.98 ENERGY: 64500 6468.3943 12290.2987 5033.6586 257.0495 -113332.8169 1314.5839 0.7532 0.0000 35413.9832 -52554.0953 310.2753 -87968.0786 -52369.0889 310.5487 -12366.8820 63.1911 456994.0984 -5.9430 -3.5623 SMD 64600 -10.4344 -13.8206 4.95911 0 0 -78.898 PRESSURE: 64600 -12143.6 -228.029 168.051 -228.029 -11749.4 -34.6419 161.946 -27.2527 -14146.7 GPRESSURE: 64600 466.821 -245.362 -57.5543 -166.48 350.565 219.037 -82.2408 150.529 -1735.13 PRESSAVG: 64600 650.671 -75.1488 163.897 -75.1488 609.136 9.00106 156.246 14.5971 -1316.4 GPRESSAVG: 64600 649.02 -58.9585 174.411 -75.2506 594.852 18.8714 161.311 18.2267 -1312.46 ENERGY: 64600 6493.1542 12380.6953 5101.4235 264.2895 -113095.5279 1038.0264 1.0694 0.0000 35245.0577 -52571.8119 308.7953 -87816.8696 -52393.7403 310.2468 -12679.8875 -305.9158 457568.8994 -18.8631 -22.8624 SMD 64700 -9.86101 -13.5673 5.1178 0 0 -134.372 PRESSURE: 64700 -11797.1 208.262 -74.2795 208.262 -11787.4 -44.9085 -84.7123 -49.5461 -13782 GPRESSURE: 64700 650.65 74.1864 -122.821 14.481 423.863 -35.0119 -126.117 76.9151 -1402.52 PRESSAVG: 64700 702.959 -26.0682 70.6406 -26.0682 647.82 12.4853 62.4677 14.9228 -1264.56 GPRESSAVG: 64700 698.326 -42.3685 64.6323 -16.4252 647.666 -3.49772 60.1408 15.0649 -1263.15 ENERGY: 64700 6355.7718 12323.0602 5116.5375 233.9136 -113369.4499 1242.4668 2.1271 0.0000 35561.0839 -52534.4889 311.5641 -88095.5728 -52343.3977 310.5401 -12455.4893 -109.3349 456074.4532 28.7385 27.6135 SMD 64800 -9.42183 -13.6173 5.17739 0 0 -155.422 PRESSURE: 64800 -11658.1 -38.183 -249.785 -38.183 -11565.2 -263.9 -255.943 -273.202 -14134 GPRESSURE: 64800 315.938 -146.07 -93.5899 -376.688 536.869 -356.527 -135.2 -340.692 -1767.68 PRESSAVG: 64800 704.4 -65.4063 56.8442 -65.4063 666.313 7.69537 45.8509 -0.979386 -1298.05 GPRESSAVG: 64800 696.138 -56.8486 57.696 -76.3277 667.191 8.10206 58.14 0.00880806 -1297.47 ENERGY: 64800 6411.0527 12340.2526 5068.0345 245.0211 -113186.0896 1068.4550 0.9172 0.0000 35458.7088 -52593.6476 310.6672 -88052.3565 -52404.3899 311.3382 -12452.4316 -304.9593 457248.9972 24.2221 21.9534 SMD 64900 -9.66526 -13.3748 5.0314 0 0 -105.051 PRESSURE: 64900 -11295 -23.8665 129.148 -23.8665 -11162.2 59.7662 123.74 48.9715 -13700.4 GPRESSURE: 64900 673.165 -127.434 114.427 -100.693 690.835 -140.538 72.557 65.2945 -1366.71 PRESSAVG: 64900 650.33 -48.3071 49.9762 -48.3071 614.408 -48.5283 47.1839 -60.9474 -1284.45 GPRESSAVG: 64900 657.123 -60.0752 47.0802 -38.7723 619.578 -32.7704 35.7744 -72.9357 -1285.87 ENERGY: 64900 6477.9796 12189.0379 5085.4475 255.2792 -113393.2315 1301.9002 1.4207 0.0000 35609.6277 -52472.5386 311.9894 -88082.1663 -52276.7939 310.8514 -12052.5495 -0.9020 457314.2358 -6.5711 -3.0575 SMD 65000 -9.98928 -13.3108 5.14866 0 0 -146.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 65000 -11581.6 -163.004 58.7747 -163.004 -11490.5 -161.82 57.1153 -175.18 -13789.7 GPRESSURE: 65000 321.557 -179.001 230.686 -85.6395 247.968 -60.64 241.951 55.5181 -1697.9 PRESSAVG: 65000 666.233 -99.3124 99.0294 -99.3124 673.424 -34.6818 93.5149 -47.1809 -1333.22 GPRESSAVG: 65000 670.23 -98.4254 106.872 -93.4144 673.104 -44.841 83.6859 -37.3813 -1336.16 TIMING: 65000 CPU: 1480.93, 0.0227198/step Wall: 1480.93, 0.0227198/step, 37.4561 hours remaining, 175.324219 MB of memory 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 6417.3458 12360.6158 5031.8397 236.0861 -113019.9172 899.1309 0.5045 0.0000 35583.2172 -52491.1771 311.7580 -88074.3943 -52305.9701 310.8015 -12287.2830 -376.1246 457387.9313 2.1453 2.3914 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 -9.94708 -13.4202 4.97608 0 0 -86.5293 PRESSURE: 65100 -11332.2 -70.4661 -19.9904 -70.4661 -10822.2 67.0224 -19.9907 59.654 -13826.1 GPRESSURE: 65100 993.804 -121.596 76.086 -129.565 1314.92 213.468 132.14 -83.9836 -1431.59 PRESSAVG: 65100 612.438 -93.027 175.87 -93.027 726.558 13.3632 176.199 3.28812 -1332.31 GPRESSAVG: 65100 613.759 -85.3833 165.544 -103.505 731.558 8.93605 183.97 -2.24819 -1333.17 ENERGY: 65100 6439.9858 12325.3933 5085.7274 237.2453 -113271.3417 1238.1939 0.8992 0.0000 35436.3670 -52507.5297 310.4714 -87943.8968 -52322.6569 311.5496 -11993.4739 292.3792 456130.4490 2.2290 4.0504 SMD 65200 -9.78331 -13.828 4.71118 0 0 5.1497 PRESSURE: 65200 -11092.5 76.6268 -36.0004 76.6268 -11604.7 48.2703 -33.9692 40.637 -13767.4 GPRESSURE: 65200 1037.48 51.8714 -43.3835 1.46098 704.646 131.903 -64.4844 134.153 -1320.05 PRESSAVG: 65200 655.767 -93.647 73.7028 -93.647 777.146 -44.7504 74.3475 -51.5378 -1458.89 GPRESSAVG: 65200 649.638 -95.8574 77.8972 -90.2464 772.419 -39.7745 74.3247 -38.7425 -1450.08 ENERGY: 65200 6404.8883 12255.9640 5059.5294 242.6111 -113265.5960 1139.5803 0.3160 0.0000 35560.5309 -52602.1759 311.5593 -88162.7068 -52410.1407 310.9584 -12154.8511 140.6906 456082.7639 -8.6596 -9.3403 SMD 65300 -9.62399 -13.7341 5.20687 0 0 -167.399 PRESSURE: 65300 -11590.3 267.284 184.368 267.284 -11887.7 61.1047 177.048 55.6897 -13730.9 GPRESSURE: 65300 593.741 -5.73222 162.746 25.7603 502.922 104.421 88.1215 225.701 -1395.19 PRESSAVG: 65300 604.281 -82.9565 88.8557 -82.9565 662.58 70.2913 86.0972 68.0439 -1232.7 GPRESSAVG: 65300 611.437 -81.4226 92.4879 -89.8766 663.993 74.5562 73.6264 66.0521 -1246.28 ENERGY: 65300 6463.9577 12365.8851 5105.3111 260.8843 -113484.4927 1330.2206 0.7755 0.0000 35234.8182 -52722.6403 308.7056 -87957.4585 -52538.0831 310.4024 -12402.9643 -99.5081 455668.0034 11.3884 9.7159 SMD 65400 -9.54675 -13.2831 5.41227 0 0 -239.1 PRESSURE: 65400 -10814.4 196.377 219.324 196.377 -11127.2 -179.614 212.688 -168.936 -13378.5 GPRESSURE: 65400 1247.93 49.195 85.0873 14.6756 1188.35 -40.8681 49.1155 13.6349 -992.653 PRESSAVG: 65400 617.421 -90.9621 96.2662 -90.9621 661.068 -4.77578 88.6385 -4.94176 -1321.97 GPRESSAVG: 65400 608.685 -93.4954 91.6862 -101.549 662.119 -8.83277 100.305 -9.1061 -1314.79 ENERGY: 65400 6406.2085 12282.1490 5030.1181 243.9116 -113572.3799 1349.4999 0.3626 0.0000 35504.7048 -52755.4254 311.0701 -88260.1302 -52564.2275 310.2288 -11773.3661 481.2076 455738.6247 -14.4931 -14.6622 SMD 65500 -9.29588 -13.2591 5.27226 0 0 -190.809 PRESSURE: 65500 -11592.2 84.5096 173.05 84.5096 -11743 -21.2539 171.755 -15.3885 -13619 GPRESSURE: 65500 240.945 230.029 47.2304 6.58864 413.475 59.4684 78.2439 16.4136 -1563.25 PRESSAVG: 65500 664.682 -50.4735 84.8719 -50.4735 547.115 11.9791 81.6441 22.1061 -1228.81 GPRESSAVG: 65500 663.239 -47.1137 83.9189 -41.1833 549.695 13.2518 91.4014 20.7235 -1224.11 ENERGY: 65500 6526.7607 12278.3698 5044.9705 233.2003 -113543.7812 1315.1615 0.1341 0.0000 35388.7922 -52756.3921 310.0546 -88145.1843 -52564.5767 310.3497 -12318.0634 -302.9435 455528.8728 -5.6711 -3.7266 SMD 65600 -8.93699 -13.2462 5.2494 0 0 -183.215 PRESSURE: 65600 -11141.4 59.7332 -78.1326 59.7332 -11109.4 -20.1012 -72.0703 -13.3299 -13321.6 GPRESSURE: 65600 936.443 -133.646 43.9666 -76.6214 920.071 -86.4232 92.9239 107.406 -1142.26 PRESSAVG: 65600 667.071 -40.3929 71.9511 -40.3929 586.659 8.3397 74.6187 11.8661 -1141.21 GPRESSAVG: 65600 676.299 -34.187 79.5303 -37.3488 583.285 8.64847 62.2732 9.73003 -1153.56 ENERGY: 65600 6512.8331 12221.8642 5071.5035 255.6874 -113315.2264 1190.8339 0.6601 0.0000 35308.8940 -52752.9501 309.3546 -88061.8441 -52572.4121 310.3264 -11857.4430 238.0853 455921.3813 37.5081 35.3425 SMD 65700 -8.94664 -12.9181 4.97567 0 0 -88.4709 PRESSURE: 65700 -11466.8 198.352 -150.935 198.352 -11948.7 -155.922 -145.974 -153.89 -13470.3 GPRESSURE: 65700 788.116 53.5313 171.162 -56.9281 340.646 -200.121 -99.8753 15.6649 -1167.25 PRESSAVG: 65700 572.921 -80.5195 -69.9947 -80.5195 516.027 -58.7811 -65.3869 -57.5316 -1159.4 GPRESSAVG: 65700 568.224 -89.4567 -67.5703 -69.9897 522.065 -65.2313 -55.8126 -57.1162 -1163.18 ENERGY: 65700 6400.3021 12310.3401 5061.3862 242.7339 -113446.9267 1269.8867 0.4214 0.0000 35437.5512 -52724.3051 310.4818 -88161.8563 -52538.6590 310.0481 -12295.2736 -12.8293 455609.2553 -23.4850 -24.2975 SMD 65800 -9.12273 -12.7913 5.12172 0 0 -139.556 PRESSURE: 65800 -11955.6 112.562 335.52 112.562 -10894.5 -214.013 338.947 -218.078 -13504.3 GPRESSURE: 65800 306.625 77.2775 226.929 81.1537 806.107 -220.059 221.797 -224.226 -1528.41 PRESSAVG: 65800 585.512 -5.47598 29.4021 -5.47598 659.158 -67.9147 35.8735 -66.9145 -1298.93 GPRESSAVG: 65800 590.897 -14.0437 18.3336 -16.1315 650.523 -69.0849 28.1573 -55.0383 -1293.37 ENERGY: 65800 6360.3404 12313.8868 5072.5932 241.1661 -113230.6061 1188.6931 1.2999 0.0000 35309.1573 -52743.4693 309.3569 -88052.6266 -52555.8507 310.0994 -12118.1255 -138.5601 456129.4323 -18.0862 -17.3164 SMD 65900 -9.59875 -12.7529 5.00932 0 0 -100.857 PRESSURE: 65900 -11734.3 -252.831 103.134 -252.831 -11447.5 297.552 107.875 299.745 -13567.9 GPRESSURE: 65900 403.539 -269.623 -23.3457 -239.225 343.83 242.057 5.43254 92.6036 -1413.46 PRESSAVG: 65900 613.2 -145.263 8.80728 -145.263 651.72 31.8399 12.3111 31.8065 -1222.18 GPRESSAVG: 65900 608.064 -135.784 9.40313 -134.432 659.136 32.7429 19.3126 17.304 -1217.56 ENERGY: 65900 6406.8276 12379.9768 5095.6607 255.3620 -113454.9714 1198.4786 1.1890 0.0000 35391.8127 -52725.6639 310.0811 -88117.4766 -52536.1228 310.1890 -12249.8823 -222.0303 456404.4647 14.2451 16.5457 SMD 66000 -9.69238 -13.0642 5.12338 0 0 -140.827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 66000 -11888.6 -61.5843 69.0964 -61.5843 -11463.8 -179.345 72.1677 -183.342 -13387.6 GPRESSURE: 66000 535.649 -321.888 205.53 -75.4711 797.163 -45.4297 142.341 5.80426 -1105.2 PRESSAVG: 66000 602.762 -105.299 89.0989 -105.299 574.398 -30.0723 93.0402 -32.459 -1233.66 GPRESSAVG: 66000 604.872 -112.27 96.0768 -98.2397 570.796 -20.2879 89.2275 -36.3804 -1233.21 TIMING: 66000 CPU: 1503.78, 0.0228401/step Wall: 1503.78, 0.0228401/step, 37.6482 hours remaining, 175.324219 MB of memory 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 6411.4714 12194.9046 5119.5412 255.2218 -113304.8713 1294.1580 1.2653 0.0000 35198.9363 -52829.3728 308.3912 -88028.3091 -52649.1265 310.2839 -12246.6645 75.8704 455944.1522 -18.8320 -19.1809 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 -9.92605 -13.4792 4.96535 0 0 -86.2769 PRESSURE: 66100 -11602.9 -430.171 134.609 -430.171 -11780.1 132.998 137.576 131.46 -13646 GPRESSURE: 66100 622.091 -285.227 -12.5448 -340.309 377.372 14.9052 82.5748 4.02469 -1419.46 PRESSAVG: 66100 641.699 -66.8222 209.418 -66.8222 673.746 -76.908 213.63 -77.6264 -1225.47 GPRESSAVG: 66100 630.55 -51.1036 207.742 -81.4946 677.041 -85.6242 213.224 -65.6816 -1224.96 ENERGY: 66100 6327.8748 12300.1194 5075.0998 244.8971 -113471.2568 1213.5917 0.7337 0.0000 35423.1408 -52885.7995 310.3555 -88308.9404 -52698.2889 310.0156 -12343.0251 -139.9985 456360.1742 29.9920 27.5443 SMD 66200 -9.7198 -13.7301 5.01725 0 0 -104.654 PRESSURE: 66200 -11488.8 -203.193 266.786 -203.193 -11124.7 -6.54953 270.534 -15.8174 -12715.6 GPRESSURE: 66200 752.991 -172.393 341.881 -226.549 915.454 62.7196 127.971 -8.55106 -793.779 PRESSAVG: 66200 593.842 -157.916 190.969 -157.916 619.556 -6.25515 194.217 -10.9023 -1155.54 GPRESSAVG: 66200 595.213 -156.447 188.805 -149.377 619.321 -0.238187 184.733 -14.6311 -1155.35 ENERGY: 66200 6316.9420 12273.2309 5055.9966 235.7515 -113483.4887 1278.4007 1.1525 0.0000 35409.1412 -52912.8733 310.2329 -88322.0146 -52720.7480 309.8569 -11776.3900 291.5554 455254.2235 19.2858 19.7276 SMD 66300 -9.81132 -13.7717 4.94508 0 0 -79.9278 PRESSURE: 66300 -11514.9 47.0873 -166.652 47.0873 -11882.9 -139.131 -171.4 -140.78 -13317.4 GPRESSURE: 66300 702.19 -4.10935 -29.5312 23.5668 545.583 -59.1042 -45.4173 -303.934 -1148.73 PRESSAVG: 66300 488.73 -96.6557 48.7593 -96.6557 530.717 58.2255 50.3417 50.3637 -1166.58 GPRESSAVG: 66300 489.271 -101.81 43.2709 -100.114 535.625 67.3994 63.1007 47.9958 -1168.07 ENERGY: 66300 6330.8253 12144.6765 5077.4956 266.2817 -113348.1817 1235.4490 0.6170 0.0000 35333.4580 -52959.3788 309.5698 -88292.8368 -52766.5631 309.6981 -12238.4058 33.0144 455799.5248 -49.0448 -47.7257 SMD 66400 -10.0063 -13.7401 5.2268 0 0 -178.143 PRESSURE: 66400 -11877.6 -317.826 -322.731 -317.826 -11508.2 66.1638 -337.15 64.3983 -13366.4 GPRESSURE: 66400 285.239 -109.646 -162.911 -228.359 649.21 -22.7759 -304.999 -42.8495 -1065.43 PRESSAVG: 66400 583.896 -41.894 41.1853 -41.894 565.748 70.458 30.0657 69.5772 -1145.87 GPRESSAVG: 66400 595.343 -42.2286 51.8281 -47.6871 562.38 70.4723 23.9515 66.4614 -1150.09 ENERGY: 66400 6338.1581 12270.7880 5111.0570 242.6363 -113390.2150 1213.0240 1.2810 0.0000 35319.3334 -52893.9373 309.4460 -88213.2707 -52703.8679 309.4478 -12250.7339 -43.6613 455265.0303 1.2592 2.5459 SMD 66500 -9.85426 -13.7822 5.18493 0 0 -163.946 PRESSURE: 66500 -12178 -158.185 -30.5489 -158.185 -11578 185.492 -34.6892 179.713 -13686.6 GPRESSURE: 66500 229.64 76.734 -13.7513 0.179456 829.781 35.2457 -95.7259 20.2814 -1402.95 PRESSAVG: 66500 543.122 -133.08 102.935 -133.08 607.98 7.25512 94.9816 -0.0564185 -1081.85 GPRESSAVG: 66500 535.249 -143.807 101.957 -129.322 603.554 0.301276 96.6687 2.58354 -1073.9 ENERGY: 66500 6377.1251 12222.5855 5073.4906 226.5558 -113218.9569 1102.6105 1.0552 0.0000 35289.2921 -52926.2420 309.1828 -88215.5341 -52740.9868 309.1976 -12480.8641 -114.5089 455738.6238 23.0848 21.6327 SMD 66600 -9.76629 -14.1411 5.0016 0 0 -100.606 PRESSURE: 66600 -11875.3 -217.571 -126.801 -217.571 -11613.3 -72.9029 -118.901 -79.6242 -13278.8 GPRESSURE: 66600 648.914 -133.824 -244.43 -0.280167 765.925 28.6745 -93.6402 -69.9535 -1192.02 PRESSAVG: 66600 481.973 -59.433 62.5429 -59.433 579.732 68.5162 64.4804 63.5617 -1113.27 GPRESSAVG: 66600 485.71 -44.3628 54.1283 -55.5027 573.266 76.624 56.4649 59.7446 -1121.41 ENERGY: 66600 6332.5302 12415.2830 5041.2024 258.0056 -113273.7875 1169.2487 1.5941 0.0000 35079.6835 -52976.2399 307.3464 -88055.9234 -52793.4832 309.4641 -12255.7810 74.2717 456238.4542 -17.1885 -20.8104 SMD 66700 -9.97857 -14.0969 5.59695 0 0 -307.775 PRESSURE: 66700 -12102 -516.972 291.376 -516.972 -11728.6 -73.8722 295.364 -73.7565 -13603.1 GPRESSURE: 66700 215.474 -139.203 456.502 -330.081 511.161 -17.5305 160.342 -144.423 -1304.46 PRESSAVG: 66700 470.176 -44.1518 113.162 -44.1518 541.055 10.6161 119.043 8.0028 -995.787 GPRESSAVG: 66700 469.182 -56.9353 112.655 -54.2438 550.671 8.81991 135.573 4.78569 -1001.25 ENERGY: 66700 6498.3298 12249.6089 5044.7146 235.3509 -113328.3323 1184.3923 0.5338 0.0000 35156.4603 -52958.9418 308.0190 -88115.4021 -52774.1990 308.9364 -12477.9068 -192.6072 456643.3590 5.1479 6.1997 SMD 66800 -9.84034 -13.3013 4.84682 0 0 -47.5305 PRESSURE: 66800 -11764.5 -299.851 142.944 -299.851 -11231.9 -137.206 135.728 -139.35 -12564.7 GPRESSURE: 66800 628.915 -43.6351 173.569 -105.038 817.345 -130.199 171.167 16.7514 -632.881 PRESSAVG: 66800 530.291 -41.3813 102.773 -41.3813 607.821 -46.496 100.304 -50.0594 -1153.28 GPRESSAVG: 66800 526.352 -37.3542 114.15 -39.7611 601.03 -56.5842 88.064 -38.745 -1142.38 ENERGY: 66800 6424.1862 12313.8039 5014.7131 265.5825 -113919.6131 1650.3224 0.3844 0.0000 35307.4950 -52943.1255 309.3423 -88250.6205 -52764.1636 309.3369 -11853.7086 271.1263 456051.6728 -5.0546 -4.9988 SMD 66900 -9.57895 -12.6526 5.19935 0 0 -170.345 PRESSURE: 66900 -12080 -349.198 175.488 -349.198 -11817.4 111.489 183.976 126.297 -12890.6 GPRESSURE: 66900 488.296 -392.339 -42.5729 -209.701 569.407 98.6394 80.1101 40.4236 -932.543 PRESSAVG: 66900 578.651 -95.4777 118.864 -95.4777 548.88 -29.0602 118.64 -20.8189 -1069.65 GPRESSAVG: 66900 590.72 -99.4342 105.07 -89.9338 552.28 -27.8131 122.095 -22.1479 -1075.99 ENERGY: 66900 6424.1788 12081.6444 5087.0390 249.0741 -113672.3205 1480.4616 1.1262 0.0000 35362.6965 -52986.0999 309.8260 -88348.7964 -52796.7614 310.1301 -12262.6559 41.7199 457983.6053 19.2932 22.3377 SMD 67000 -9.24793 -12.5575 5.52352 0 0 -283.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 67000 -11856.2 192.468 -74.9606 192.468 -11637.6 -87.2239 -68.9167 -84.7163 -13308.7 GPRESSURE: 67000 198.814 130.933 41.6322 9.17754 388.229 -132.456 107.935 -0.739212 -1295.63 PRESSAVG: 67000 576.678 -59.2182 15.3015 -59.2182 534.017 12.3405 21.7395 23.2399 -1087.57 GPRESSAVG: 67000 564.203 -56.7278 17.2342 -59.3738 536.159 16.5327 29.4126 18.7527 -1093.53 TIMING: 67000 CPU: 1526.61, 0.0228324/step Wall: 1526.61, 0.0228324/step, 37.629 hours remaining, 175.324219 MB of memory 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 6487.9746 12260.9317 5080.5774 264.9497 -113435.9538 1245.9304 1.0004 0.0000 35089.9481 -53004.6415 307.4363 -88094.5896 -52819.8218 309.2559 -12267.4899 -236.1962 456462.0772 7.7093 2.2789 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 -9.14392 -12.6665 5.63288 0 0 -321.645 PRESSURE: 67100 -11014.2 -130.299 -189.671 -130.299 -10801.7 -189.96 -186.862 -198.729 -13520.7 GPRESSURE: 67100 957.771 -154.058 66.5738 -92.503 958.191 -92.6878 -80.0823 62.7184 -1493.66 PRESSAVG: 67100 683.166 -58.6026 70.5071 -58.6026 573.001 30.6981 74.7812 27.8493 -1226.15 GPRESSAVG: 67100 682.313 -41.2916 79.8092 -57.9839 574.177 23.8988 63.5187 43.0964 -1217.59 ENERGY: 67100 6341.4259 12176.3351 5064.6610 246.1273 -113717.4284 1436.2866 0.5134 0.0000 35359.2847 -53092.7944 309.7961 -88452.0791 -52903.3923 309.3850 -11778.8346 140.7678 455580.0229 10.0056 12.9654 SMD 67200 -9.55812 -12.5971 5.35885 0 0 -226.798 PRESSURE: 67200 -12442.2 -23.9019 -63.1281 -23.9019 -11415.3 249.128 -60.8101 253.923 -13488.2 GPRESSURE: 67200 84.784 -81.443 -63.3779 120.494 513.342 347.923 102.596 112.619 -1472.52 PRESSAVG: 67200 516.549 -57.3696 74.7413 -57.3696 671.444 70.0622 77.6739 70.6467 -1156.32 GPRESSAVG: 67200 531.706 -73.1081 69.9977 -67.0541 665.199 81.0407 76.9401 66.31 -1149.04 ENERGY: 67200 6326.9044 12276.6499 5053.1808 233.5175 -113555.9137 1166.8540 0.8517 0.0000 35303.8291 -53194.1263 309.3102 -88497.9554 -52994.1902 309.3956 -12448.5917 -291.4649 456421.4456 10.5589 15.9552 SMD 67300 -9.78876 -12.9136 5.58562 0 0 -305.924 PRESSURE: 67300 -11173.3 -256.656 -342.165 -256.656 -11215.9 28.7163 -340.743 45.2211 -13017.6 GPRESSURE: 67300 1072.3 -104.77 -39.0377 132.472 912.732 116.628 -130.84 238.992 -943.257 PRESSAVG: 67300 676.433 35.1813 -73.0583 35.1813 570.441 57.792 -70.8788 69.9789 -1264.04 GPRESSAVG: 67300 672.602 47.8113 -66.5574 36.5834 574.344 45.3741 -67.025 71.5241 -1260.2 ENERGY: 67300 6335.1088 12239.6990 5075.1426 248.2424 -113674.7316 1377.5837 1.0837 0.0000 35178.5384 -53219.3331 308.2125 -88397.8715 -53031.0866 308.6902 -11802.2779 347.2574 455994.0802 -5.7236 -4.4165 SMD 67400 -9.83412 -13.4488 5.1881 0 0 -168.175 PRESSURE: 67400 -11724.6 -442.926 84.4095 -442.926 -12038.1 303.393 88.7135 315.144 -13132.5 GPRESSURE: 67400 439.273 -317.147 178.783 -245.689 78.2718 421.626 21.1959 279.316 -1013.77 PRESSAVG: 67400 614.08 -43.8339 42.3812 -43.8339 515.733 -32.7804 46.2406 -19.9856 -1108.91 GPRESSAVG: 67400 608.614 -47.0348 32.5746 -38.8765 515.341 -26.625 47.6583 -20.8904 -1117.85 ENERGY: 67400 6431.5021 12171.6872 5064.4917 253.8107 -113500.7631 1125.1318 0.6926 0.0000 35256.4243 -53197.0227 308.8949 -88453.4471 -53013.0652 308.6981 -12298.4006 -165.4097 456810.3079 6.9675 2.0359 SMD 67500 -9.54772 -14.1614 5.57965 0 0 -304.543 PRESSURE: 67500 -11637.9 -187.355 95.0768 -187.355 -11913 -270.6 98.0432 -258.675 -13404.5 GPRESSURE: 67500 691.391 -80.9256 303.776 95.3613 452.253 8.26775 71.5428 -304.24 -1023 PRESSAVG: 67500 589.179 -50.0097 65.2365 -50.0097 498.938 89.7049 68.202 102.624 -1085.72 GPRESSAVG: 67500 593.692 -62.5332 69.3078 -45.516 503.686 89.0825 71.7007 93.7644 -1075.17 ENERGY: 67500 6406.0714 12189.2666 5101.2612 266.1034 -113582.6131 1266.9231 0.8850 0.0000 35164.3801 -53187.7224 308.0884 -88352.1024 -52998.1717 308.7860 -12318.4633 40.2147 456668.2405 0.7986 7.4022 SMD 67600 -9.97522 -13.5157 5.48554 0 0 -272.196 PRESSURE: 67600 -11441.2 -2.09335 -228.374 -2.09335 -11796.8 -123.169 -222.751 -117.859 -13891 GPRESSURE: 67600 804.467 -38.4347 5.82017 96.3861 527.883 -26.6964 -64.5073 55.0443 -1586.33 PRESSAVG: 67600 601.81 82.9883 -36.3204 82.9883 645.428 4.05104 -31.9576 11.3237 -1137.88 GPRESSAVG: 67600 602.526 92.1204 -44.9435 81.7456 642.818 3.93585 -28.3759 22.3625 -1145.01 ENERGY: 67600 6390.2201 12377.2570 5003.7505 240.5751 -113525.0078 1106.8301 0.3958 0.0000 35199.9565 -53206.0227 308.4001 -88405.9793 -53018.0382 308.8967 -12376.3222 -84.6609 456539.1812 36.4517 33.4447 SMD 67700 -9.89524 -13.1607 5.2114 0 0 -177.311 PRESSURE: 67700 -11436.7 -138.508 -188.278 -138.508 -11879.7 272.427 -177.735 274.112 -13040.6 GPRESSURE: 67700 902.948 83.1475 -55.3931 -89.2098 701.507 269.28 -39.4972 122.884 -705.117 PRESSAVG: 67700 546.121 48.4517 9.94293 48.4517 517.549 71.6273 18.551 73.0536 -1166.62 GPRESSAVG: 67700 540.709 50.0196 16.0173 45.9227 512.887 76.3812 3.86697 64.2671 -1169.02 ENERGY: 67700 6262.2508 12172.6750 5124.5926 247.7330 -113592.8775 1444.9401 1.6153 0.0000 35123.7651 -53215.3055 307.7326 -88339.0706 -53022.5721 307.9214 -12119.0168 299.7792 455419.2718 -34.3159 -38.4740 SMD 67800 -9.55729 -13.5674 5.18611 0 0 -168.872 PRESSURE: 67800 -12460.8 192.158 177.049 192.158 -11746.4 68.7222 180.713 76.9616 -13819.2 GPRESSURE: 67800 -35.2647 120.327 194.801 160.419 521.648 2.99924 215.062 241.965 -1684.38 PRESSAVG: 67800 529.178 105.403 44.5784 105.403 621.191 -21.0707 52.6501 -14.4573 -1170.65 GPRESSAVG: 67800 532.29 103.317 38.3887 104.324 622.148 -27.086 58.6292 -13.205 -1168.24 ENERGY: 67800 6392.0375 12265.5057 5088.7009 246.4074 -113323.2922 1169.0613 0.7386 0.0000 34982.9644 -53177.8764 306.4990 -88160.8408 -52994.6565 307.2609 -12675.4965 -399.3324 456548.7088 -6.7611 -4.6011 SMD 67900 -9.47353 -13.7525 5.38728 0 0 -239.105 PRESSURE: 67900 -11319.6 134.086 296.971 134.086 -11765 -105.199 304.608 -84.6432 -13396.1 GPRESSURE: 67900 1092.57 172.077 276.214 77.0511 798.01 -199.006 45.8017 -59.8108 -1209.52 PRESSAVG: 67900 646.137 69.204 180.011 69.204 570.896 87.9308 184.498 101.941 -1262.61 GPRESSAVG: 67900 645.062 64.9345 184.383 71.2868 571.111 89.2387 183.981 107.455 -1259.88 ENERGY: 67900 6470.1039 12103.1488 5080.2487 246.4193 -113598.8251 1453.4251 1.5261 0.0000 35102.3726 -53141.5807 307.5452 -88243.9533 -52965.4021 308.5022 -12160.2282 227.0221 455448.6681 -15.1916 -14.5691 SMD 68000 -9.93096 -13.3229 5.27792 0 0 -201.463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 68000 -11713.2 392.493 -14.9259 392.493 -11708 469.66 -5.35149 487.25 -13480.8 GPRESSURE: 68000 555.913 211.296 -102.025 165.169 455.018 347.089 -71.5924 342.572 -1312.74 PRESSAVG: 68000 665.288 86.4695 121.061 86.4695 549.235 144.156 132.512 162.644 -1215.11 GPRESSAVG: 68000 661.052 72.6952 121.653 82.553 547.004 142.965 129.957 154.474 -1213.91 TIMING: 68000 CPU: 1549.33, 0.0227238/step Wall: 1549.33, 0.0227238/step, 37.4438 hours remaining, 175.324219 MB of memory 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 6395.6042 12163.8007 5106.6304 234.7033 -113503.4242 1189.4093 1.0380 0.0000 35352.2036 -53060.0346 309.7340 -88412.2382 -52872.6552 309.0275 -12300.6812 -100.6018 455857.3764 -0.1953 -1.9500 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 -10.1433 -13.513 5.24998 0 0 -192.104 PRESSURE: 68100 -11318.6 -110.548 100.653 -110.548 -11426.4 -275.417 99.4055 -246.088 -13493.5 GPRESSURE: 68100 846.776 12.1132 -123.835 -136.612 674.469 -169.322 155.55 -71.9054 -1314.95 PRESSAVG: 68100 591.991 42.0452 110.584 42.0452 474.703 159.088 113.425 182.999 -1154.09 GPRESSAVG: 68100 596.47 49.7162 105.069 42.6766 474.763 157.871 106.626 183.494 -1161.3 ENERGY: 68100 6392.2965 12173.5948 5055.8401 261.8507 -113502.6392 1141.3875 1.8586 0.0000 35386.0503 -53089.7608 310.0306 -88475.8111 -52900.5530 308.8444 -12079.5300 68.7653 456060.6077 -29.1309 -30.0237 SMD 68200 -10.257 -14.0096 5.21553 0 0 -180.483 PRESSURE: 68200 -11428 245.24 23.8567 245.24 -11657.1 -86.1882 33.9851 -58.5086 -13619.1 GPRESSURE: 68200 621.068 -24.6619 182.964 20.0622 368.655 95.4329 -93.7922 -68.9577 -1329.29 PRESSAVG: 68200 705.457 -14.8037 109.934 -14.8037 545.946 68.6953 114.457 100.376 -1163.97 GPRESSAVG: 68200 700.915 -7.14212 111.618 -26.8675 544.022 75.0981 123.306 102.326 -1163.33 ENERGY: 68200 6267.7864 12373.3270 5058.3178 264.0245 -113220.2076 952.7315 2.3218 0.0000 35116.4102 -53185.2884 307.6681 -88301.6986 -53001.4532 308.4476 -12234.7684 -113.1877 456833.2403 29.1451 27.2032 LDB: ============= START OF LOAD BALANCING ============== 1562.57 LDB: ============== END OF LOAD BALANCING =============== 1562.57 SMD 68300 -10.3711 -13.9179 5.00965 0 0 -109.308 PRESSURE: 68300 -11031.1 98.9431 135.189 98.9431 -11415.1 -20.0575 138.743 -2.94248 -13181 GPRESSURE: 68300 1262.52 53.3343 211.034 104.924 562.406 149.217 160.512 -3.36219 -825.394 PRESSAVG: 68300 712.813 70.9918 27.959 70.9918 503.035 83.3213 34.7536 108.138 -1247.96 GPRESSAVG: 68300 716.502 69.507 36.9294 87.4893 506.706 75.8943 26.6296 107.016 -1248.19 ENERGY: 68300 6376.9552 12220.1097 5022.8028 238.0664 -113798.9492 1449.3173 0.7319 0.0000 35383.1944 -53107.7714 310.0055 -88490.9659 -52912.9977 308.3568 -11875.7406 333.1765 455351.7157 -10.7040 -8.3284 LDB: ============= START OF LOAD BALANCING ============== 1564.87 LDB: TIME 1564.87 LOAD: AVG 1.55612 MAX 1.61544 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27717 LDB: TIME 1564.87 LOAD: AVG 1.55612 MAX 1.61544 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27717 LDB: ============== END OF LOAD BALANCING =============== 1564.87 SMD 68400 -9.72933 -13.4658 5.06244 0 0 -127.995 PRESSURE: 68400 -11473.1 224.855 150.471 224.855 -11403.3 2.22011 147.096 24.9252 -12910.9 GPRESSURE: 68400 620.189 -97.5776 6.18654 178.396 660.088 190.793 -30.8603 -11.899 -758.251 PRESSAVG: 68400 724.963 -40.9799 156.161 -40.9799 425.764 85.681 153.256 106.719 -1057.62 GPRESSAVG: 68400 723.524 -43.2579 143.905 -50.0672 418.9 93.7921 153.713 106.934 -1053.84 ENERGY: 68400 6386.3307 12332.7634 5084.8902 255.5132 -113285.4071 1029.4112 1.1864 0.0000 35121.6042 -53073.7078 307.7137 -88195.3121 -52881.8832 309.1013 -11929.1340 174.0089 455621.4506 31.0371 29.5281 SMD 68500 -9.4786 -13.0695 5.05658 0 0 -126.304 PRESSURE: 68500 -11815.6 154.34 285.17 154.34 -12039.1 21.1245 284.263 32.0047 -13234 GPRESSURE: 68500 345.319 -1.13509 290.319 142.277 432.61 14.5104 14.5506 -145.544 -1415.68 PRESSAVG: 68500 512.892 25.3323 69.7383 25.3323 471.913 39.4319 69.0521 55.214 -1067.53 GPRESSAVG: 68500 518.645 22.2381 69.2854 21.366 483.518 34.7773 75.3714 52.8507 -1076.69 ENERGY: 68500 6477.6346 12240.7328 5131.6627 276.6030 -113617.2224 1246.3133 0.3838 0.0000 35214.5821 -53029.3101 308.5283 -88243.8923 -52839.2864 309.4774 -12362.8931 -212.5850 455312.2777 -27.5757 -24.8426 SMD 68600 -9.66931 -13.2606 5.41331 0 0 -250.581 PRESSURE: 68600 -11712 -65.4776 190.069 -65.4776 -12106.2 390.624 188.92 401.033 -13331.9 GPRESSURE: 68600 453.382 -204.413 196.88 -210.593 275.165 402.789 66.6551 174.085 -1371.04 PRESSAVG: 68600 567.548 -87.7134 86.6926 -87.7134 469.166 -4.98817 85.3555 2.00172 -1035.32 GPRESSAVG: 68600 558.206 -81.7332 95.0142 -75.632 464.435 -6.76297 73.9859 1.13711 -1023.86 ENERGY: 68600 6366.3429 12401.0295 5051.7348 231.5008 -113437.7403 1069.0946 0.4423 0.0000 35294.3854 -53023.2100 309.2275 -88317.5954 -52830.3307 310.0540 -12383.3606 -214.1638 455652.9484 0.4631 -0.4054 SMD 68700 -9.94074 -13.5211 5.28471 0 0 -206.252 PRESSURE: 68700 -11919.3 128.325 179.369 128.325 -11933.7 259.073 181.709 292.904 -13306.7 GPRESSURE: 68700 364.198 16.4267 277.386 -141.062 238.455 254.986 182.62 52.4838 -1469.09 PRESSAVG: 68700 583.576 -7.04537 74.5822 -7.04537 420.12 86.3926 76.2303 108.475 -1045.65 GPRESSAVG: 68700 594.152 -6.13954 66.4568 -16.2601 416.085 89.6618 89.0718 105.65 -1055.83 ENERGY: 68700 6426.9212 12189.0633 5084.7441 236.0788 -113396.6362 1184.0333 2.9583 0.0000 35244.6419 -53028.1954 308.7916 -88272.8372 -52848.6331 308.9696 -12386.5534 -288.8113 456392.3701 -13.9861 -15.1964 SMD 68800 -10.2053 -13.4521 5.19454 0 0 -175.275 PRESSURE: 68800 -11305 -54.0749 -18.5246 -54.0749 -11365.8 36.1446 -15.4424 71.1597 -12853.4 GPRESSURE: 68800 810.192 -27.3338 -32.4752 -283.116 541.147 -75.6703 -135.058 -31.1976 -939.619 PRESSAVG: 68800 611.586 -134.771 17.8854 -134.771 501.018 -2.49088 20.1492 31.3866 -1122.23 GPRESSAVG: 68800 602.472 -127.226 21.7718 -133.245 498.515 -9.54502 15.602 41.5856 -1121.51 ENERGY: 68800 6386.1523 12344.6966 5068.0752 248.5268 -113643.5883 1238.2626 3.1573 0.0000 35413.0960 -52941.6215 310.2675 -88354.7175 -52750.4645 310.0711 -11841.4030 137.2400 456299.6859 -3.2096 -6.8427 SMD 68900 -10.2343 -13.324 5.36547 0 0 -235.001 PRESSURE: 68900 -11640.6 163.19 -0.0797139 163.19 -11751.5 280.817 5.43945 299.104 -13218.5 GPRESSURE: 68900 441.444 -18.6595 116.204 222.096 303.428 6.66136 35.171 347.437 -1329.51 PRESSAVG: 68900 594.3 -96.1855 13.9638 -96.1855 668.856 62.5645 17.1099 89.8877 -1247.92 GPRESSAVG: 68900 600.373 -100.07 22.2174 -94.9535 673.696 68.0791 15.9691 86.597 -1243.81 ENERGY: 68900 6448.9224 12317.4082 5076.9609 243.7153 -113559.8484 1304.5289 1.6285 0.0000 35297.2710 -52869.4131 309.2527 -88166.6841 -52684.6571 309.4899 -12203.5338 -194.8795 456893.5927 5.0788 10.0859 SMD 69000 -9.8021 -13.6877 5.07562 0 0 -134.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 69000 -11712.6 285.216 -108.538 285.216 -11587.9 419.516 -108.09 443.586 -13875.4 GPRESSURE: 69000 6.4922 158.375 -181.595 171.823 428.797 347.445 -78.4768 381.008 -1553.77 PRESSAVG: 69000 678.227 -72.2744 28.5219 -72.2744 500.752 148.684 31.2733 167.39 -1122.99 GPRESSAVG: 69000 678.293 -75.9945 18.3835 -67.8268 509.685 151.585 37.775 160.384 -1125.13 TIMING: 69000 CPU: 1572.14, 0.0228101/step Wall: 1572.14, 0.0228101/step, 37.5797 hours remaining, 175.324219 MB of memory 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 6434.3713 12283.7790 5135.6610 251.0394 -113344.4266 1144.2495 1.7438 0.0000 35248.2825 -52845.3001 308.8235 -88093.5826 -52658.1776 309.5483 -12391.9792 -372.8278 457511.5424 18.6621 20.9475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 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 SMD 69100 -10.2089 -13.349 5.15832 0 0 -163.734 PRESSURE: 69100 -10746.8 269.622 301.946 269.622 -11070.2 -42.1272 304.675 -18.7756 -12584.3 GPRESSURE: 69100 974.835 92.6087 170.659 67.0707 1019.18 25.3008 134.042 81.1909 -626.413 PRESSAVG: 69100 524.885 40.3769 27.1079 40.3769 584.694 176.858 29.9952 200.741 -1121.96 GPRESSAVG: 69100 522.065 34.9714 26.5267 40.7689 583.33 167.373 30.7142 210.754 -1120.84 ENERGY: 69100 6406.2882 12279.0889 5112.3513 246.9279 -113607.8966 1449.8033 1.8183 0.0000 35183.1987 -52928.4200 308.2533 -88111.6187 -52742.8372 309.2363 -11467.1037 455.8676 456702.8368 -4.1279 -5.1470 SMD 69200 -10.4911 -13.3594 5.44949 0 0 -265.232 PRESSURE: 69200 -11713.3 -25.6506 -209.254 -25.6506 -11796.6 316.682 -198.511 343.715 -13003.6 GPRESSURE: 69200 530.989 -37.8486 -41.0765 -26.7075 262.173 121.187 -0.5593 345.425 -828.586 PRESSAVG: 69200 507.509 20.9212 79.3576 20.9212 576.484 -7.89893 86.6326 17.7896 -1141.8 GPRESSAVG: 69200 519.762 26.7334 81.9775 23.6706 577.407 -2.36135 78.3593 18.0844 -1134.1 ENERGY: 69200 6443.0270 12357.9831 5049.9866 244.4267 -113424.0059 1156.8246 1.9712 0.0000 35133.6341 -53036.1526 307.8191 -88169.7867 -52853.6025 309.6027 -12171.1804 -11.8080 456487.1007 -19.2678 -12.3091 SMD 69300 -10.5827 -13.5272 5.54065 0 0 -297.249 PRESSURE: 69300 -12136.9 -48.5581 157.85 -48.5581 -11828.7 382.616 155.159 407.983 -13274.2 GPRESSURE: 69300 491.481 -62.1953 -12.6351 -116.244 791.634 163.481 250.623 192.83 -1117.94 PRESSAVG: 69300 485.054 65.1325 -61.6207 65.1325 570.194 165.992 -60.1418 195.635 -1085.21 GPRESSAVG: 69300 479.931 68.719 -52.7296 62.0954 574.347 162.053 -53.4679 191.108 -1086.94 ENERGY: 69300 6415.1791 12321.7748 5070.0040 228.4270 -113612.7952 1501.9833 1.4670 0.0000 35144.2986 -52929.6614 307.9125 -88073.9600 -52754.0641 308.2542 -12413.2765 55.0596 457401.9935 -9.9858 -10.8880 SMD 69400 -10.0082 -13.8538 5.29131 0 0 -210.977 PRESSURE: 69400 -12234.5 -2.53282 318.807 -2.53282 -12312.3 -17.7507 318.443 13.8494 -13276.6 GPRESSURE: 69400 312.553 -42.4817 118.669 14.7988 520.244 -56.9105 180.943 204.334 -1170.89 PRESSAVG: 69400 490.258 -50.3429 34.1254 -50.3429 528.874 143.386 32.5205 171.922 -925.225 GPRESSAVG: 69400 481.14 -42.3123 22.6517 -53.8042 519.132 148.325 22.8846 171.583 -933.616 ENERGY: 69400 6483.6760 12303.3688 5090.8040 241.6397 -113402.4770 1289.4559 2.0127 0.0000 35139.0376 -52852.4823 307.8664 -87991.5199 -52671.7713 309.3794 -12607.7987 -112.6989 456879.7289 31.3025 22.2187 SMD 69500 -9.8816 -13.5105 5.27064 0 0 -204.145 PRESSURE: 69500 -12406.6 444.897 -168.259 444.897 -12340.6 54.6401 -175.297 85.4254 -12886.3 GPRESSURE: 69500 -46.9186 77.5133 135.544 243.322 184.235 12.9567 -138.949 -73.1742 -1313.4 PRESSAVG: 69500 428.235 4.07541 46.443 4.07541 448.408 40.6898 40.8774 72.6283 -964.996 GPRESSAVG: 69500 423.243 -6.5215 56.6818 3.40353 446.424 29.8345 39.7988 80.7145 -958.99 ENERGY: 69500 6358.6596 12366.1087 5072.1129 260.4784 -113014.8605 872.2580 2.1883 0.0000 35262.2112 -52820.8435 308.9456 -88083.0547 -52639.3863 309.4102 -12544.4917 -392.0268 456867.7434 -29.4510 -29.7743 SMD 69600 -9.82752 -13.0257 5.37162 0 0 -239.57 PRESSURE: 69600 -11984.3 4.65418 -141.671 4.65418 -11205.9 29.5149 -147.694 56.7796 -12048.5 GPRESSURE: 69600 472.26 61.8304 -141.007 -85.8537 1087.78 99.6761 -67.9666 32.0384 -398.01 PRESSAVG: 69600 389.384 77.0298 8.59005 77.0298 575.499 22.4689 1.83958 52.905 -993.487 GPRESSAVG: 69600 391.037 74.8634 -3.43658 68.7183 581.483 31.9625 13.7111 48.2424 -997.856 ENERGY: 69600 6453.2419 12228.8002 5078.1823 260.4108 -113697.0823 1548.3933 1.4256 0.0000 35275.2617 -52851.3665 309.0599 -88126.6283 -52667.1329 310.0118 -11746.2220 387.3431 456536.8552 -9.5346 -8.4452 SMD 69700 -9.57946 -12.9268 5.32005 0 0 -222.003 PRESSURE: 69700 -11797.4 -216.706 204.862 -216.706 -11969.9 89.4297 199.771 122.381 -13825.5 GPRESSURE: 69700 268.513 -111.353 149.307 17.4 304.807 201.17 98.9426 236.425 -1605.69 PRESSAVG: 69700 413.625 121.299 -37.5247 121.299 658.931 129.617 -41.1209 159.08 -1099.81 GPRESSAVG: 69700 419.281 129.322 -33.7586 124.803 652.709 135.809 -52.3925 160.444 -1094.19 ENERGY: 69700 6427.5865 12355.7377 5106.5788 260.8983 -113546.7756 1230.3411 2.2729 0.0000 35311.6815 -52851.6788 309.3790 -88163.3602 -52664.4248 309.4228 -12530.8933 -344.1227 456610.5883 -9.0834 -7.3994 SMD 69800 -9.40034 -13.0026 5.32093 0 0 -222.655 PRESSURE: 69800 -10935.7 166.427 253.428 166.427 -11608.2 120.296 238.243 153.562 -13404.5 GPRESSURE: 69800 950.447 -16.0326 323.808 52.1243 854.444 162.625 37.9919 285.476 -1158.33 PRESSAVG: 69800 556.826 85.0307 73.4935 85.0307 559.173 169.793 61.8614 202.773 -1086.95 GPRESSAVG: 69800 559.982 80.1284 73.0711 89.7942 563.111 159.606 56.9247 199.119 -1093.22 ENERGY: 69800 6334.6014 12309.7420 5133.7101 248.5086 -114043.3439 1604.6519 3.1851 0.0000 35447.2475 -52961.6973 310.5667 -88408.9449 -52770.5253 310.3078 -11982.8051 215.5213 455176.7266 9.6833 9.9564 SMD 69900 -9.48665 -13.2232 5.06937 0 0 -135.613 PRESSURE: 69900 -11795.2 -4.95107 16.8036 -4.95107 -11211.2 215.576 4.39297 245.646 -13095.8 GPRESSURE: 69900 425.168 -163.546 179.2 -104.76 946.568 243.226 66.4667 186.205 -1120.3 PRESSAVG: 69900 439.497 -30.2817 56.3102 -30.2817 670.59 136.079 44.2742 167.836 -1149.23 GPRESSAVG: 69900 434.609 -29.9885 59.5439 -14.9102 665.132 130.151 55.314 173.734 -1138.14 ENERGY: 69900 6328.9307 12378.9219 5108.3837 239.8603 -113562.5390 1294.0415 2.8157 0.0000 35175.2945 -53034.2907 308.1841 -88209.5852 -52841.7709 309.3029 -12034.0829 83.8126 457103.1036 -13.0491 -12.7989 SMDTITLE: TS CURRENT_POSITION FORCE SMD 70000 -9.71476 -13.2892 5.25508 0 0 -200.475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 70000 -11886.9 451.678 487.485 451.678 -11344.8 232.317 483.32 251.228 -13606.2 GPRESSURE: 70000 548.542 151.882 331.348 457.715 985.741 133.472 361.923 76.9615 -1412.44 PRESSAVG: 70000 415.684 -47.9436 109.501 -47.9436 707.36 67.45 101.355 95.0467 -1244.32 GPRESSAVG: 70000 408.837 -54.2795 110.819 -59.1816 719.748 74.4645 90.549 89.5996 -1248.53 TIMING: 70000 CPU: 1595.01, 0.0228729/step Wall: 1595.01, 0.0228729/step, 37.6767 hours remaining, 175.324219 MB of memory 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 6256.3510 12079.7613 5008.7342 260.6493 -113620.9102 1363.5991 1.3754 0.0000 35537.0076 -53113.4323 311.3532 -88650.4398 -52925.2852 309.3377 -12279.3099 40.6141 456370.9917 -40.4259 -39.9827 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 -10.0046 -13.337 5.62585 0 0 -329.626 PRESSURE: 70100 -11500.3 -150.323 419.876 -150.323 -11471.9 315.885 416.653 346.725 -13689.5 GPRESSURE: 70100 684.943 167.164 273.98 -45.1783 530.953 241.359 240.736 275.575 -1370.05 PRESSAVG: 70100 524.409 -10.9369 46.0143 -10.9369 730.059 187.611 42.4215 213.954 -1198.76 GPRESSAVG: 70100 527.987 -4.30702 54.0411 -12.1789 721.89 188.111 47.0003 199.95 -1197.91 ENERGY: 70100 6391.5925 12298.6211 5064.6317 254.5750 -113710.2952 1268.3965 2.4257 0.0000 35304.6763 -53125.3765 309.3176 -88430.0527 -52937.7729 309.5981 -12220.5751 -51.3843 456077.3283 18.5699 17.3236 SMD 70200 -9.89901 -12.9082 5.25708 0 0 -201.863 PRESSURE: 70200 -11795 -484.293 295.518 -484.293 -11476.6 141.419 293.078 172.145 -13389 GPRESSURE: 70200 310.704 -103.726 183.053 -89.8062 624.096 -1.53427 114.555 110.24 -1234.01 PRESSAVG: 70200 547.888 -26.3452 35.2524 -26.3452 715.118 198.504 33.1669 230.69 -1191.76 GPRESSAVG: 70200 546.594 -18.8229 18.819 -24.4585 708.346 204.291 38.6004 228.182 -1191.14 ENERGY: 70200 6492.7235 12224.5572 5056.5718 246.1608 -113541.2185 1306.5878 2.7597 0.0000 35145.3351 -53066.5225 307.9216 -88211.8577 -52879.2663 308.9893 -12220.1959 -99.7351 455917.8554 23.7505 21.2652 SMD 70300 -9.75348 -13.4335 5.00138 0 0 -113.381 PRESSURE: 70300 -11356.1 -69.6296 305.047 -69.6296 -11203.1 651.539 299.834 674.2 -13489.5 GPRESSURE: 70300 606.84 39.617 75.9275 55.1768 989.223 347.572 130.897 394.826 -1239.71 PRESSAVG: 70300 453.174 55.9646 122.416 55.9646 678.588 163.549 120.29 186.579 -1186.77 GPRESSAVG: 70300 455.488 39.0326 127.039 56.496 682.4 153.573 110.476 198.986 -1184.63 ENERGY: 70300 6311.2971 12297.2607 5124.0496 248.3856 -113520.6791 1275.3258 2.2042 0.0000 35200.5157 -53061.6404 308.4050 -88262.1561 -52874.3660 308.7910 -12016.2258 118.7831 455545.1417 -18.3344 -15.5804 SMD 70400 -10.2309 -13.9923 5.14211 0 0 -162.618 PRESSURE: 70400 -11130.1 13.0028 24.9366 13.0028 -11182.6 266.471 20.1246 291.059 -13184.2 GPRESSURE: 70400 771.534 -27.4877 27.2646 100.291 991.029 319.077 -49.6026 115.403 -823.903 PRESSAVG: 70400 593.435 4.87175 109.332 4.87175 652.447 197.585 102.026 222.612 -1259.05 GPRESSAVG: 70400 601.355 6.56401 107.852 6.66661 657.181 211.363 111.696 223.848 -1261.31 ENERGY: 70400 6312.5011 12172.9314 5103.4422 247.7588 -113648.2455 1505.4679 3.0033 0.0000 35198.1369 -53105.0041 308.3842 -88303.1410 -52920.5035 308.6149 -11832.3183 312.8866 455226.7840 -4.3892 -0.9261 SMD 70500 -10.0484 -14.3551 5.57572 0 0 -313.6 PRESSURE: 70500 -11334.7 -177.65 -83.7174 -177.65 -11768.7 228.646 -93.754 260.595 -13510.2 GPRESSURE: 70500 789.524 -100.738 -32.4385 128.642 558.074 164.2 -37.3266 223.835 -1239.82 PRESSAVG: 70500 612.398 123.941 41.276 123.941 750.546 194.48 35.4469 221.363 -1303.9 GPRESSAVG: 70500 616.22 127.604 45.7334 126.297 751.594 189.053 33.7988 215.129 -1305.13 ENERGY: 70500 6450.1374 12189.0098 5072.3542 255.5400 -113552.7610 1310.2770 3.4603 0.0000 35140.9554 -53131.0269 307.8832 -88271.9823 -52944.4277 308.7474 -12204.5453 35.9270 454740.4694 19.6820 20.8941 SMD 70600 -10.0773 -14.421 5.1656 0 0 -171.476 PRESSURE: 70600 -11939.6 50.4586 36.5576 50.4586 -11535.1 -209.426 29.8442 -186.328 -13108.1 GPRESSURE: 70600 563.149 -21.9148 101.038 -88.2363 559.802 -122.114 102.889 -180.75 -1102.82 PRESSAVG: 70600 541.654 -30.5618 63.2718 -30.5618 682.125 70.6103 53.2903 96.9652 -1227.35 GPRESSAVG: 70600 542.58 -20.9296 66.6813 -45.8617 680.933 62.8514 43.1754 109.833 -1232.28 ENERGY: 70600 6381.9082 12272.1327 5102.4510 233.9830 -113218.5629 976.4143 1.8582 0.0000 35089.1733 -53160.6421 307.4295 -88249.8154 -52969.5334 308.4067 -12194.2677 6.7090 455767.7394 -1.1912 -2.9223 SMD 70700 -9.95547 -14.5426 4.96643 0 0 -102.631 PRESSURE: 70700 -11728.7 84.0725 315.742 84.0725 -11715.1 113.958 309.395 129.829 -13045.2 GPRESSURE: 70700 637.237 98.1421 37.1546 122.05 274.191 122.205 298.032 30.1384 -887.109 PRESSAVG: 70700 454.307 33.1728 46.6962 33.1728 585.885 25.2711 38.9861 43.9743 -1063.83 GPRESSAVG: 70700 453.524 29.1173 47.0536 47.6076 583.42 32.2191 37.178 42.9374 -1057.85 ENERGY: 70700 6247.2598 12164.1612 5065.1481 236.6582 -113299.4154 1033.8155 1.0228 0.0000 35400.8320 -53150.5177 310.1601 -88551.3497 -52959.5161 308.8704 -12163.0201 8.1064 455208.9044 -7.8788 -6.9679 SMD 70800 -9.73955 -13.8877 5.43347 0 0 -265.227 PRESSURE: 70800 -11986.9 115.009 199.267 115.009 -11473.3 41.5237 184.065 51.6184 -13431.5 GPRESSURE: 70800 585.075 -27.8933 169.319 41.2951 597.032 68.9821 282.788 164.256 -1287.15 PRESSAVG: 70800 624.719 -67.2505 192.318 -67.2505 566.39 63.0171 181.769 76.3053 -1187.69 GPRESSAVG: 70800 615.449 -67.427 186.718 -69.4307 571.656 58.9764 185.409 74.7864 -1191.29 ENERGY: 70800 6376.6071 12154.4870 5176.3944 242.3301 -113448.8421 1095.0506 1.2827 0.0000 35250.1569 -53152.5333 308.8400 -88402.6903 -52967.9038 309.6957 -12297.2000 -35.0131 455189.6751 1.1382 -1.3935 SMD 70900 -9.71457 -13.1639 5.19068 0 0 -181.229 PRESSURE: 70900 -12325.2 -122.394 104.98 -122.394 -11954.7 -312.972 97.1707 -310.196 -13363 GPRESSURE: 70900 439.405 -90.5204 82.51 -250.404 439.862 -236.079 -29.0953 -36.4958 -1083.4 PRESSAVG: 70900 559.72 -96.9737 153.111 -96.9737 542.463 81.3247 139.011 87.7477 -1155.58 GPRESSAVG: 70900 566.932 -99.1778 159.248 -97.1957 541.666 94.7153 142.611 84.9281 -1147.83 ENERGY: 70900 6412.1209 12209.5298 5056.0318 248.8524 -113525.0378 1402.5633 0.9800 0.0000 35037.9061 -53157.0534 306.9803 -88194.9595 -52974.2425 308.4928 -12547.6660 -68.0455 456517.2518 -17.8006 -13.0791 SMD 71000 -9.74717 -13.4652 5.56207 0 0 -310.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 71000 -11862.6 -197.841 52.7786 -197.841 -12256.8 -264.609 57.569 -253.073 -13315.8 GPRESSURE: 71000 429.848 -222.445 -53.0975 -219.346 129.385 -170.323 53.3425 -119.915 -1375.2 PRESSAVG: 71000 631.419 -89.0428 81.5683 -89.0428 552.466 -10.3548 83.1007 -3.30924 -1190.42 GPRESSAVG: 71000 628.684 -94.5246 77.4058 -93.8355 552.24 -20.2739 88.2486 5.41843 -1206.93 TIMING: 71000 CPU: 1617.88, 0.022866/step Wall: 1617.88, 0.022866/step, 37.659 hours remaining, 175.324219 MB of memory 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 6407.2366 12202.6109 5060.0861 235.1662 -113235.7002 1080.9762 1.2826 0.0000 35028.0325 -53220.3091 306.8938 -88248.3416 -53039.0656 307.9079 -12478.4034 -271.9880 457531.1584 -2.1784 -8.6670 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 -9.33946 -13.5804 5.22201 0 0 -192.808 PRESSURE: 71100 -11962.3 232.992 -410.609 232.992 -12294.2 -474.074 -417.828 -466.706 -13857.6 GPRESSURE: 71100 287.293 -6.95607 -162.882 72.5345 281.702 -264.999 -20.4579 -344.869 -1638.88 PRESSAVG: 71100 639.323 -50.5509 119.131 -50.5509 481.062 -11.4826 115.956 -0.326082 -1144.91 GPRESSAVG: 71100 628.355 -34.4309 117.1 -54.9399 485.103 -10.8862 114.623 -8.74503 -1132.13 ENERGY: 71100 6457.8082 12182.3265 5157.1751 257.5598 -113451.3115 1167.0872 1.1514 0.0000 35038.5902 -53189.6131 306.9863 -88228.2033 -53010.4727 307.7855 -12704.6934 -356.6285 457152.6169 -8.1750 -6.2234 SMD 71200 -9.10074 -13.0434 5.12614 0 0 -159.851 PRESSURE: 71200 -11046.9 127.463 86.9998 127.463 -11193.9 -511.331 83.1235 -510.816 -13112.7 GPRESSURE: 71200 979.33 4.8287 115.53 -15.4936 1136.29 -370.158 111.902 -281.986 -794.779 PRESSAVG: 71200 564.624 40.0684 63.4407 40.0684 522.313 -23.9766 57.4849 -22.8353 -1072.2 GPRESSAVG: 71200 572.903 22.2045 79.203 44.4565 517.895 -25.5579 52.2667 -18.7873 -1071.82 ENERGY: 71200 6306.2969 12305.0040 5067.9845 250.8972 -113700.5765 1414.0299 0.5030 0.0000 35234.7344 -53121.1265 308.7048 -88355.8608 -52945.4872 308.5179 -11784.4810 440.2807 455636.3427 4.9123 6.3269 SMD 71300 -9.29574 -12.4067 5.24224 0 0 -200.531 PRESSURE: 71300 -11711.7 -349.112 335.496 -349.112 -11448.6 -34.4853 336.293 -26.8746 -12991.9 GPRESSURE: 71300 753.202 -248.887 112.848 -66.2642 834.575 -109.95 65.8286 -22.689 -920.829 PRESSAVG: 71300 451.934 -97.1904 122.234 -97.1904 579.012 19.6891 119.412 23.4529 -1054.93 GPRESSAVG: 71300 447.819 -79.8016 100.31 -97.0017 582.14 21.7143 130.954 19.2244 -1054.85 ENERGY: 71300 6270.4289 12149.9747 5071.6124 251.1024 -113500.1836 1404.1480 0.5471 0.0000 35201.4940 -53150.8761 308.4136 -88352.3701 -52966.2551 308.9445 -12050.7163 222.3162 456323.0496 -7.9932 -8.2982 SMD 71400 -9.69464 -12.8601 5.12713 0 0 -160.889 PRESSURE: 71400 -11709.7 -34.833 -115.742 -34.833 -11012.8 208.491 -106.642 225.715 -13170.4 GPRESSURE: 71400 501.347 140.547 -44.203 66.0507 1006.37 140.963 -9.76872 171.354 -1008.12 PRESSAVG: 71400 468.734 -72.9695 99.5545 -72.9695 633.193 -29.1282 107.207 -15.3455 -1067.41 GPRESSAVG: 71400 477.808 -86.1817 112.794 -70.7131 621.124 -40.2006 101.704 -17.6308 -1067.35 ENERGY: 71400 6376.4855 12178.9840 5091.2148 241.5547 -113575.0050 1342.5799 1.1460 0.0000 35104.1598 -53238.8802 307.5608 -88343.0400 -53056.4417 308.1837 -11964.2844 166.5330 456303.9534 11.5069 10.5264 SMD 71500 -9.3748 -13.549 4.98287 0 0 -111.121 PRESSURE: 71500 -11853.9 190.701 -245.044 190.701 -11800.4 62.6025 -230.949 71.0467 -13494.7 GPRESSURE: 71500 325.692 74.4128 134.307 230.911 368.123 34.8226 -103.478 240.914 -1451.4 PRESSAVG: 71500 495.811 -40.0761 58.2264 -40.0761 489.892 -19.8919 67.7077 -7.95443 -1023.08 GPRESSAVG: 71500 491.67 -28.9964 49.3432 -49.2598 491.321 -7.74146 80.2871 -2.2817 -1018.38 ENERGY: 71500 6367.0731 12289.9720 5136.5127 252.4050 -113507.4264 1199.5702 0.9094 0.0000 35070.6304 -53190.3536 307.2671 -88260.9840 -53003.4489 307.9032 -12383.0114 -252.5270 456110.3223 -12.4591 -11.7955 SMD 71600 -9.2841 -13.5054 5.38415 0 0 -250.873 PRESSURE: 71600 -11353.1 -216.431 104.898 -216.431 -11560.9 237.966 123.82 259.561 -13129.6 GPRESSURE: 71600 861.374 -178.696 115.564 -114.47 863.966 79.331 30.2267 85.5643 -707.759 PRESSAVG: 71600 542.495 65.6765 81.3258 65.6765 491.898 14.2442 99.6252 30.7103 -1074.86 GPRESSAVG: 71600 538.091 48.6322 82.0699 83.2106 501.143 8.10082 79.8406 17.8635 -1082.93 ENERGY: 71600 6223.0320 12228.3776 5108.1921 257.7943 -113595.9175 1354.6609 2.3008 0.0000 35182.1195 -53239.4403 308.2439 -88421.5598 -53058.2690 308.9063 -12014.5507 339.1938 455424.6117 -13.4875 -14.5649 SMD 71700 -9.61971 -13.0483 5.0839 0 0 -146.915 PRESSURE: 71700 -11709.3 -135.813 274.808 -135.813 -11492.5 -0.394812 277.562 24.001 -13562.6 GPRESSURE: 71700 547.114 73.9522 356.327 -55.571 778.068 -12.6685 60.5273 169.525 -1460.53 PRESSAVG: 71700 550.958 -46.357 89.9979 -46.357 610.572 -15.8413 100.074 6.95905 -1192.42 GPRESSAVG: 71700 554.806 -35.0446 89.2302 -48.1779 608.705 -1.91085 113.577 8.35648 -1192.63 ENERGY: 71700 6360.0224 12202.4304 5103.1217 231.8090 -113573.9328 1431.1155 1.8633 0.0000 35101.0449 -53142.5256 307.5335 -88243.5705 -52954.1078 308.2156 -12254.7823 -45.1167 456175.1051 -10.2954 -9.7055 SMD 71800 -9.82334 -13.3147 4.91687 0 0 -89.2367 PRESSURE: 71800 -11782.4 84.4287 624.107 84.4287 -12062.2 190.333 623.474 203.915 -12743.3 GPRESSURE: 71800 324.386 -50.4272 421.659 179.44 237.62 168.31 94.7858 385.273 -938.695 PRESSAVG: 71800 564.033 -67.2365 88.6268 -67.2365 463.719 99.6083 86.2532 118.005 -1089.7 GPRESSAVG: 71800 568.125 -67.111 101.173 -69.2853 459.981 85.3139 69.4609 122.936 -1087.38 ENERGY: 71800 6329.9556 12199.0637 5076.1050 242.3542 -113257.4417 1072.7218 0.9855 0.0000 35166.8925 -53169.3634 308.1104 -88336.2559 -52990.6399 308.4216 -12195.9758 -125.5629 457682.5402 -20.6499 -19.7571 SMD 71900 -10.0595 -13.7631 4.9409 0 0 -97.9299 PRESSURE: 71900 -11221.7 -68.2489 119.909 -68.2489 -11151.7 294.074 117.07 314.558 -13045.7 GPRESSURE: 71900 897.959 -212.427 178.157 -10.5612 803.185 232.089 -35.7138 175.204 -878.039 PRESSAVG: 71900 493.623 -65.0359 108.377 -65.0359 533.569 79.8871 107.988 96.0072 -1064.03 GPRESSAVG: 71900 488.519 -74.4313 99.9286 -62.6067 530.055 87.9942 119.866 97.5808 -1062.57 ENERGY: 71900 6372.2267 12165.3072 5128.7601 252.5116 -113735.7429 1451.7012 2.2356 0.0000 35236.8886 -53126.1119 308.7237 -88363.0005 -52939.3912 308.8723 -11806.3503 274.3684 456351.1958 -12.2782 -14.6664 SMD 72000 -9.72283 -13.8112 5.09038 0 0 -150.205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 72000 -12100.4 -262.512 58.1761 -262.512 -12265.6 142.207 53.7916 149.876 -13152.3 GPRESSURE: 72000 116.969 -333.848 35.2569 -114.044 -201.411 -6.41182 -136.074 -44.7157 -1322.45 PRESSAVG: 72000 563.867 -131.369 89.3011 -131.369 515.863 -71.9313 87.49 -58.1214 -1062.06 GPRESSAVG: 72000 564.546 -120.154 90.4832 -134.734 516.781 -73.3589 86.9653 -50.8539 -1062.21 TIMING: 72000 CPU: 1640.78, 0.0229042/step Wall: 1640.78, 0.0229042/step, 37.7155 hours remaining, 175.324219 MB of memory 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 6339.2892 12332.8884 5113.4418 247.2906 -113315.7459 893.5710 1.3201 0.0000 35298.0871 -53089.8577 309.2599 -88387.9448 -52904.0478 308.7961 -12506.0768 -468.9650 457512.8340 5.8891 6.3716 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 -9.51021 -13.4979 5.34131 0 0 -237.727 PRESSURE: 72100 -11309.2 -343.164 190.755 -343.164 -11251.5 164.406 191.57 166.527 -12571.4 GPRESSURE: 72100 944.38 -244.053 79.4603 -159.559 910.411 94.9033 122.471 192.142 -625.13 PRESSAVG: 72100 493.853 -43.3822 89.0458 -43.3822 458.294 65.9632 88.0791 72.1747 -884.655 GPRESSAVG: 72100 494.608 -46.2649 91.0174 -41.9757 460.918 63.7662 93.8559 68.6848 -886.326 ENERGY: 72100 6294.5352 12193.9260 5102.3874 246.5798 -113442.8402 1302.7300 1.9473 0.0000 35093.0120 -53207.7226 307.4631 -88300.7346 -53024.9189 308.2427 -11710.7167 409.8868 456888.1589 22.4972 23.0668 SMD 72200 -9.59063 -13.1743 5.28633 0 0 -218.972 PRESSURE: 72200 -11960.9 -363.552 25.8238 -363.552 -12182.5 127.051 29.109 120.629 -13956.2 GPRESSURE: 72200 304.706 -367.334 -62.4843 -237.867 197.627 170.988 -23.5298 139.914 -1794.8 PRESSAVG: 72200 563.949 -197.542 53.0427 -197.542 471.699 5.86762 54.1397 3.50344 -1068.9 GPRESSAVG: 72200 558.748 -197.365 54.2697 -203.674 478.548 -3.99016 51.3016 13.8262 -1068.6 ENERGY: 72200 6434.1081 12238.6309 5095.8548 231.0079 -113727.1323 1307.4467 1.0725 0.0000 35200.8586 -53218.1528 308.4080 -88419.0114 -53027.9604 308.3528 -12699.8544 -430.8233 457889.4558 -11.0832 -10.4352 LDB: ============= START OF LOAD BALANCING ============== 1654.01 LDB: ============== END OF LOAD BALANCING =============== 1654.01 SMD 72300 -9.80868 -13.2708 5.16505 0 0 -177.187 PRESSURE: 72300 -11701.4 -227.137 -108.648 -227.137 -12003.3 -151.967 -101.723 -157.61 -13314.6 GPRESSURE: 72300 557.888 39.0166 -28.495 -9.85682 664.996 -260.727 -81.2852 -13.245 -1253 PRESSAVG: 72300 537.385 -16.5162 20.6524 -16.5162 523.114 1.72277 28.9843 -5.32956 -1026.16 GPRESSAVG: 72300 542.67 -12.6389 16.106 -23.2747 524.308 18.6126 33.5319 -19.9952 -1022.62 ENERGY: 72300 6466.7651 12151.3225 5097.3903 230.7531 -113795.4354 1493.9731 0.9515 0.0000 35156.8883 -53197.3914 308.0228 -88354.2797 -53013.0581 308.8848 -12339.7431 -10.0371 456760.8195 11.4455 14.7847 LDB: ============= START OF LOAD BALANCING ============== 1656.3 LDB: TIME 1656.3 LOAD: AVG 1.54828 MAX 1.61325 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27302 LDB: TIME 1656.3 LOAD: AVG 1.54828 MAX 1.61325 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27302 LDB: ============== END OF LOAD BALANCING =============== 1656.3 SMD 72400 -9.40528 -13.3547 5.00494 0 0 -121.913 PRESSURE: 72400 -11784.3 -120.908 -109.487 -120.908 -11682.2 -50.0301 -108.547 -45.8079 -12650.3 GPRESSURE: 72400 646.386 -37.554 -156.735 -191.512 769.735 -145.479 -311.981 27.2548 -781.632 PRESSAVG: 72400 478.069 -86.7098 110.417 -86.7098 462.082 -106.274 115.274 -105.444 -935.713 GPRESSAVG: 72400 490.033 -92.9648 107.589 -88.9079 459.742 -107.722 110.62 -107.891 -939.518 ENERGY: 72400 6358.3084 12313.1620 5095.6174 233.9022 -113782.1302 1619.6934 1.3884 0.0000 34984.4953 -53175.5629 306.5124 -88160.0583 -52988.5883 308.8019 -12038.9408 211.4961 456097.8510 1.4794 3.4191 SMD 72500 -8.73054 -13.358 4.82223 0 0 -58.79 PRESSURE: 72500 -12305.1 -266.805 364.882 -266.805 -11784.4 -267.967 363.289 -252.577 -12988.8 GPRESSURE: 72500 100.189 -220.038 346.757 -50.574 481.968 -229.991 254.245 -149.74 -874.075 PRESSAVG: 72500 507.378 -88.7281 138.657 -88.7281 519.349 36.0855 137.967 44.9275 -1059.97 GPRESSAVG: 72500 502.262 -90.7649 139.255 -85.8262 509.322 25.0806 140.89 54.5784 -1058.78 ENERGY: 72500 6337.7236 12266.8294 5124.9497 238.4524 -113418.7224 1046.8835 1.7322 0.0000 35210.7004 -53191.4512 308.4943 -88402.1516 -53005.8492 309.6674 -12359.4450 -97.3062 456160.2184 -11.0811 -15.7314 SMD 72600 -8.92252 -12.8804 4.92612 0 0 -95.2267 PRESSURE: 72600 -11958.1 239.447 341.943 239.447 -12051.1 -112.09 340.871 -96.8033 -13472.3 GPRESSURE: 72600 341.276 203.587 257.886 -98.9687 388.12 -27.4773 336.895 30.1358 -1473.94 PRESSAVG: 72600 496.994 -64.9695 153.74 -64.9695 573.582 31.2728 151.966 43.4845 -1043.07 GPRESSAVG: 72600 486.886 -54.8464 153.798 -66.2861 577.938 36.0029 154.728 39.143 -1044.74 ENERGY: 72600 6441.1345 12277.7343 5142.4928 249.3542 -113652.9702 1112.8013 0.9689 0.0000 35281.9589 -53146.5253 309.1186 -88428.4841 -52959.5593 309.4066 -12493.8561 -248.1824 457497.6292 9.1691 6.6949 SMD 72700 -9.45733 -12.9256 5.27757 0 0 -217.667 PRESSURE: 72700 -11853.3 92.5409 208.626 92.5409 -11827.4 164.952 205.918 167.041 -13291.6 GPRESSURE: 72700 527.411 32.7808 181.234 -60.2371 528.083 152.833 53.1812 341.697 -1333.51 PRESSAVG: 72700 557.039 -152.435 168.012 -152.435 623.677 99.2629 167.208 109.1 -1167.63 GPRESSAVG: 72700 557.922 -150.071 172.983 -158.036 629.608 103.746 150.398 111.641 -1168.52 ENERGY: 72700 6455.5080 12183.8704 5130.5360 232.3230 -113495.9679 1292.8278 0.2845 0.0000 34959.3032 -53241.3152 306.2917 -88200.6183 -53054.9319 308.3749 -12324.0868 -92.6729 457397.9329 4.3621 6.3357 SMD 72800 -9.49582 -13.3969 4.82403 0 0 -60.4558 PRESSURE: 72800 -12128.9 -402.437 -210.319 -402.437 -11634.3 -422.011 -203.844 -422.257 -12993.8 GPRESSURE: 72800 279.571 -330.32 -73.0372 -280.254 760.572 -223.361 -63.8226 -19.7434 -1060.83 PRESSAVG: 72800 552.367 -101.427 90.2566 -101.427 610.322 43.3195 95.8135 44.5534 -1145.87 GPRESSAVG: 72800 557.566 -106.683 90.4337 -83.8721 604.518 33.3782 98.9189 50.3511 -1143.29 ENERGY: 72800 6474.4369 12304.4708 5104.1727 258.8218 -113785.5633 1371.3205 0.2335 0.0000 34941.6654 -53330.4417 306.1371 -88272.1072 -53150.2703 308.2864 -12252.3226 -6.8966 456679.0010 5.6053 6.2648 SMD 72900 -9.13736 -13.5516 4.87387 0 0 -78.1183 PRESSURE: 72900 -12573.3 -403.37 86.6861 -403.37 -12058.8 88.3594 89.9131 95.126 -13336.5 GPRESSURE: 72900 165.357 -208.872 155.68 -97.1285 482.325 272.099 102.196 104.297 -928.167 PRESSAVG: 72900 481.107 -169.461 2.20666 -169.461 565.957 134.276 6.40903 133.466 -996.05 GPRESSAVG: 72900 475.839 -178.694 1.51756 -174.873 571.207 145.737 12.4132 120.792 -999.416 ENERGY: 72900 6426.8887 12211.3328 5091.0422 238.8143 -113897.5730 1309.4072 0.4670 0.0000 35224.4951 -53395.1259 308.6151 -88619.6210 -53204.5396 308.5276 -12656.1818 -93.4952 455682.0989 17.0046 15.8766 SMD 73000 -9.10059 -13.2304 5.15205 0 0 -175.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 73000 -12219.2 -568.695 -215.502 -568.695 -11006.8 -239.029 -208.164 -244.241 -13196.2 GPRESSURE: 73000 394.228 -527.974 -130.706 -356.812 831.356 -21.0961 -11.1768 -53.9 -1187.57 PRESSAVG: 73000 516.39 -120.919 119.191 -120.919 630.707 55.9335 122.769 59.328 -1133.06 GPRESSAVG: 73000 522.968 -110.768 120.371 -118.99 619.713 58.2563 112.259 65.1486 -1136.2 TIMING: 73000 CPU: 1663.58, 0.0227928/step Wall: 1663.58, 0.0227928/step, 37.5258 hours remaining, 175.324219 MB of memory 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 6389.8457 12187.4643 5078.9690 275.6521 -113647.9298 1235.0323 0.6408 0.0000 35047.8096 -53432.5159 307.0671 -88480.3255 -53256.7857 308.1677 -12140.7220 12.6712 456084.5788 4.6800 2.1616 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 -9.42454 -12.9606 5.06447 0 0 -145.026 PRESSURE: 73100 -12214.9 -226.809 102.361 -226.809 -11590.4 177.416 103.206 174.648 -13115.4 GPRESSURE: 73100 496.124 -137.127 109.169 -141.51 458.96 141.404 268.296 -44.2542 -1039.93 PRESSAVG: 73100 432.483 -113.152 84.3564 -113.152 674.489 10.9824 90.265 7.16113 -1101.06 GPRESSAVG: 73100 425.199 -127.746 72.6282 -101.52 682.761 7.38286 98.8854 2.71445 -1093.11 ENERGY: 73100 6421.3703 12001.5211 5044.9795 227.7941 -113593.4013 1225.3365 0.7367 0.0000 35284.9481 -53386.7149 309.1448 -88671.6630 -53204.9186 308.0151 -12306.9138 -28.2828 456044.0841 1.9716 4.9509 SMD 73200 -9.36369 -13.1056 5.10907 0 0 -160.868 PRESSURE: 73200 -11749.5 69.5665 92.533 69.5665 -11141.3 47.1994 98.6569 46.8603 -13239.2 GPRESSURE: 73200 829.007 144.323 176.517 -138.086 782.27 -85.2358 4.66093 44.5221 -1162.06 PRESSAVG: 73200 466.552 -81.2033 142.409 -81.2033 593.938 24.3241 144.016 21.2295 -1060.76 GPRESSAVG: 73200 470.859 -73.569 143.208 -90.6962 593.21 21.4306 143.447 17.6904 -1066.32 ENERGY: 73200 6273.1840 12191.3755 5096.1446 229.2708 -113650.5146 1376.9757 1.2218 0.0000 34979.2572 -53503.0850 306.4665 -88482.3421 -53316.9405 308.6302 -12043.3338 149.7385 456910.2717 -0.0914 -0.7490 SMD 73300 -9.25344 -13.0742 5.21288 0 0 -197.28 PRESSURE: 73300 -11224.3 -65.2165 295.568 -65.2165 -11312.8 -17.4165 300.19 -14.7844 -13051.1 GPRESSURE: 73300 1110.27 -103.795 185.169 -19.4889 565.845 -120.37 169.485 -84.0322 -1069.46 PRESSAVG: 73300 513.42 -88.9792 125.774 -88.9792 513.909 33.7204 130.246 34.6946 -1047.04 GPRESSAVG: 73300 508.643 -85.1018 123.189 -87.369 517.275 39.9239 137.099 34.8008 -1048.22 ENERGY: 73300 6260.1356 12158.3816 5050.3034 241.3599 -113790.7968 1391.0270 1.0480 0.0000 35130.9225 -53557.6188 307.7953 -88688.5413 -53365.2621 307.9718 -11862.7211 202.2186 456107.4955 -6.5714 -7.4326 SMD 73400 -9.70986 -12.9086 5.10315 0 0 -159.508 PRESSURE: 73400 -11905.6 -98.1696 462.103 -98.1696 -11320.3 177.36 464.714 169.948 -13777.8 GPRESSURE: 73400 436.76 -50.2479 154.833 49.1993 741.71 105.413 224.469 148.082 -1603.22 PRESSAVG: 73400 664.433 -37.7095 153.133 -37.7095 432.38 -14.9814 156.922 -14.0893 -1085.62 GPRESSAVG: 73400 666.538 -42.2354 156.643 -43.0507 439.498 -10.8836 147.596 5.45772 -1079.97 ENERGY: 73400 6340.8352 12100.0125 5006.8779 227.0708 -113886.7434 1400.0994 0.8059 0.0000 35212.4205 -53598.6211 308.5093 -88811.0417 -53408.1364 307.0115 -12334.5817 -141.5826 456147.8367 3.7321 8.6873 SMD 73500 -9.80036 -12.9088 4.93213 0 0 -100.441 PRESSURE: 73500 -11522.3 198.94 178.241 198.94 -11877.6 32.1981 181.611 26.7848 -13418 GPRESSURE: 73500 860.198 201.839 113.302 154.441 462.58 216.935 62.2736 88.9126 -1432.16 PRESSAVG: 73500 526.246 1.09755 63.2917 1.09755 582.986 119.947 64.9435 113.464 -1154.68 GPRESSAVG: 73500 531.301 0.762699 67.9266 -4.159 571.518 120.1 64.5444 101.416 -1150.37 ENERGY: 73500 6328.0663 12140.7901 5041.0372 248.0689 -113823.1282 1376.7608 1.2745 0.0000 35091.4076 -53595.7228 307.4491 -88687.1305 -53410.4284 307.3603 -12272.6613 -36.4611 456546.1529 -15.1507 -15.8496 SMD 73600 -9.5919 -12.7147 5.24427 0 0 -209.225 PRESSURE: 73600 -11298.1 -1.15504 558.587 -1.15504 -11558.6 114.988 556.265 111.479 -13324.6 GPRESSURE: 73600 1167.84 -65.7203 277.723 -37.4421 877.418 221.411 156.642 207.277 -1030.84 PRESSAVG: 73600 646.359 -22.0058 164.535 -22.0058 586.654 61.1721 165.768 56.7873 -1172.81 GPRESSAVG: 73600 644.889 -15.0325 161.487 -20.4464 582.763 55.8129 179.493 63.238 -1180.46 ENERGY: 73600 6375.7382 12266.9337 5070.9297 236.7394 -114180.8315 1658.1612 1.4321 0.0000 35036.6525 -53534.2446 306.9694 -88570.8972 -53350.2357 307.5911 -12060.4159 338.1378 455946.6756 20.0675 15.7296 SMD 73700 -9.41438 -12.5423 5.10441 0 0 -160.986 PRESSURE: 73700 -11571 51.4589 322.869 51.4589 -11128.5 44.0574 320.15 37.257 -13179.6 GPRESSURE: 73700 876.557 -118.128 22.3382 -73.796 877.973 76.0979 110.648 -65.9686 -1044.96 PRESSAVG: 73700 529.812 -70.5063 222.269 -70.5063 574.957 72.8876 219.562 68.5018 -1113.75 GPRESSAVG: 73700 524.661 -81.7041 225.163 -61.4896 576.116 59.8058 195.274 61.9301 -1112.59 ENERGY: 73700 6238.3394 12263.0873 5026.4538 241.2875 -113673.6701 1333.9438 1.7246 0.0000 35085.1464 -53483.6874 307.3942 -88568.8337 -53300.3715 307.1315 -11959.6980 236.5216 456758.8968 -2.9938 -3.9388 SMD 73800 -9.04628 -12.9093 4.83231 0 0 -66.8081 PRESSURE: 73800 -11778.7 226.411 54.4344 226.411 -11867.4 513.797 55.0727 513.21 -12986 GPRESSURE: 73800 839.118 -56.4499 98.4961 81.1192 430.763 476.763 169.164 375.896 -938.28 PRESSAVG: 73800 560.057 -42.2919 119.715 -42.2919 474.817 113.239 119.861 107.933 -1071.62 GPRESSAVG: 73800 559.904 -38.9582 122.551 -46.4451 477.271 119.294 140.888 101.452 -1066.78 ENERGY: 73800 6362.0032 12261.8372 4980.9469 230.8148 -113551.7135 1315.5219 1.0861 0.0000 35059.9714 -53339.5320 307.1737 -88399.5034 -53148.4000 307.2314 -12210.6827 110.5335 456630.9525 -12.2483 -9.8697 SMD 73900 -8.98402 -13.0534 5.07539 0 0 -151.6 PRESSURE: 73900 -12110.4 1.2627 462.128 1.2627 -11785.8 118.194 458.253 115.059 -13355.8 GPRESSURE: 73900 251.539 77.8216 361.378 15.3313 399.477 134.891 254.563 101.489 -1271.6 PRESSAVG: 73900 551.382 -45.7735 165.346 -45.7735 527.739 -15.1584 164.516 -15.8677 -1050.54 GPRESSAVG: 73900 553.736 -49.08 162.233 -39.1406 537.852 -2.36445 158.367 -13.8803 -1068.81 ENERGY: 73900 6388.5792 12276.3712 5040.2312 243.0411 -113629.2197 1262.3204 1.2594 0.0000 35018.8123 -53398.6049 306.8131 -88417.4172 -53214.9412 307.7079 -12417.3202 -206.8614 456722.2347 9.5285 7.5919 SMD 74000 -9.38975 -13.041 5.09635 0 0 -159.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 74000 -11467.2 -487.314 141.828 -487.314 -11756.4 86.9648 140.791 86.001 -13717.6 GPRESSURE: 74000 747.172 -345.797 111.007 -370.19 452.132 44.3646 -97.0905 -137.791 -1303.42 PRESSAVG: 74000 435.506 -162.921 8.58609 -162.921 638.53 83.0975 3.67087 81.1985 -1145.98 GPRESSAVG: 74000 431.912 -160.876 3.77159 -164.11 628.565 65.0882 8.94318 76.4503 -1136.48 TIMING: 74000 CPU: 1686.38, 0.0228049/step Wall: 1686.38, 0.0228049/step, 37.5394 hours remaining, 175.324219 MB of memory 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 6394.8319 12249.7472 5092.3714 249.4841 -113824.2785 1391.1309 1.4293 0.0000 35063.9201 -53381.3636 307.2083 -88445.2838 -53203.1509 307.5812 -12313.7277 -34.7061 456323.8693 -23.9825 -25.3336 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 -9.54101 -13.2591 5.03072 0 0 -136.775 PRESSURE: 74100 -11834.7 -11.7851 67.7313 -11.7851 -12030.7 -26.4321 64.4717 -18.0967 -13015.3 GPRESSURE: 74100 498.605 -167.616 -82.5901 -84.1046 445.403 -42.8654 13.7281 127.475 -1016.94 PRESSAVG: 74100 575.131 -143.992 116.268 -143.992 503.628 53.9829 116.572 59.687 -1019.81 GPRESSAVG: 74100 572.337 -148.469 121.316 -143.32 507.935 63.2705 107.639 62.43 -1019.35 ENERGY: 74100 6382.8747 12271.3616 5016.8662 242.0708 -113528.1892 1283.4486 1.0025 0.0000 34882.1288 -53448.4361 305.6155 -88330.5649 -53261.8320 307.8998 -12293.5513 -24.3102 456233.5750 19.6479 20.3077 SMD 74200 -9.71048 -13.5824 5.00273 0 0 -127.402 PRESSURE: 74200 -11567.5 21.4896 115.923 21.4896 -11873.4 29.3484 108.922 32.8646 -13027.3 GPRESSURE: 74200 832.629 -217.023 -71.8337 -21.1961 416.915 -35.8836 126.913 -126.041 -1085.37 PRESSAVG: 74200 487.178 -87.8717 -65.2367 -87.8717 590.116 34.6031 -69.2801 41.0628 -1171.65 GPRESSAVG: 74200 487.415 -93.0329 -63.9224 -97.8069 587.974 28.8575 -60.236 41.1467 -1177.12 ENERGY: 74200 6328.6009 12198.8814 5071.1456 237.8952 -113634.4671 1411.2005 1.0012 0.0000 34929.9641 -53455.7782 306.0346 -88385.7422 -53267.7423 307.1417 -12156.0787 54.7257 455918.2439 -31.4502 -33.9109 SMD 74300 -9.73173 -13.4227 5.20967 0 0 -199.637 PRESSURE: 74300 -11805.7 -45.5362 -10.7325 -45.5362 -11471.4 60.0642 -15.1525 68.8491 -13010.3 GPRESSURE: 74300 509.556 -67.7277 -1.99828 -199.719 725.667 23.0539 2.11552 90.8426 -972.909 PRESSAVG: 74300 625.995 -110.285 83.5736 -110.285 535.423 2.47688 74.6123 7.17218 -1148.48 GPRESSAVG: 74300 619.527 -104.704 80.6405 -110.737 533.857 9.57947 70.3038 9.74882 -1143 ENERGY: 74300 6357.5910 12152.4417 5012.9667 227.9625 -113543.8974 1272.4344 0.4926 0.0000 34978.8879 -53541.1206 306.4633 -88520.0085 -53363.6765 307.2876 -12095.7933 87.4380 456684.5047 4.3131 3.4615 SMD 74400 -9.39371 -13.423 4.93112 0 0 -103.219 PRESSURE: 74400 -11541.7 -28.489 212.653 -28.489 -11355.3 181.64 205.726 189.618 -12821.3 GPRESSURE: 74400 574.673 8.80748 133.704 -204.345 901.499 59.8067 74.7499 97.8722 -637.467 PRESSAVG: 74400 669.626 -162.445 26.1132 -162.445 573.12 120.33 20.1711 128.878 -1244.04 GPRESSAVG: 74400 681.975 -146.084 35.3214 -164.071 566.284 118.302 14.4174 131.266 -1240.39 ENERGY: 74400 6381.8531 12108.2195 5030.5468 250.7305 -113911.2335 1424.9316 1.7777 0.0000 35115.4665 -53597.7079 307.6599 -88713.1744 -53413.6877 307.0375 -11906.0729 279.5681 455977.1448 -0.4306 2.6223 SMD 74500 -9.42642 -13.3182 4.85942 0 0 -78.656 PRESSURE: 74500 -11354 -174.845 -348.345 -174.845 -12333.2 84.1286 -350.67 85.9478 -12934 GPRESSURE: 74500 625.896 -141.63 -309.328 -166.667 385.868 -160.448 -172.87 56.5676 -749.99 PRESSAVG: 74500 527.153 -142.385 -0.917983 -142.385 519.842 93.0394 -4.94558 96.8421 -1092.8 GPRESSAVG: 74500 531.04 -151.696 -6.03329 -138.738 525.989 84.5424 -3.57753 97.3619 -1097.42 ENERGY: 74500 6318.8081 12142.1307 5054.3074 240.3837 -113738.5784 1268.5457 1.9631 0.0000 35061.4234 -53651.0163 307.1864 -88712.4398 -53465.8754 307.0078 -12207.0611 87.2582 455757.5211 -15.2693 -13.4638 SMD 74600 -9.36663 -13.0125 5.15875 0 0 -182.989 PRESSURE: 74600 -11923.8 103.25 -82.1009 103.25 -12251.5 342.375 -78.3551 349.749 -13417.6 GPRESSURE: 74600 515.352 62.6181 -80.2045 1.54563 358.378 145.145 -151.435 199.367 -1100.32 PRESSAVG: 74600 537.612 -104.467 0.455467 -104.467 438.696 126.807 -0.988485 134.766 -956.661 GPRESSAVG: 74600 529.38 -104.897 -3.79001 -95.4065 441.838 142.721 11.963 138.922 -952.631 ENERGY: 74600 6449.5129 12096.4901 5068.9093 241.5272 -113871.8972 1358.4136 2.3399 0.0000 34966.7233 -53687.9810 306.3567 -88654.7043 -53509.4940 307.7141 -12530.9746 -75.5299 455830.3995 6.5490 6.1954 SMD 74700 -9.25519 -13.0079 4.89231 0 0 -90.7788 PRESSURE: 74700 -12517.8 83.8385 -89.6358 83.8385 -11916.4 175.668 -89.8741 183.023 -13273.8 GPRESSURE: 74700 195.357 -36.2579 -132.023 -99.9594 358.34 250.51 -169.115 -15.9049 -1296.96 PRESSAVG: 74700 629.081 -115.041 32.2093 -115.041 471.926 17.3659 33.6396 23.987 -1102.46 GPRESSAVG: 74700 641.457 -127.13 36.4333 -117.698 466.524 11.8203 28.343 23.2996 -1109.6 ENERGY: 74700 6351.7157 12050.6437 5068.8927 235.8235 -113865.5598 1454.7640 2.4666 0.0000 35008.8021 -53692.4516 306.7254 -88701.2537 -53510.5038 307.6868 -12569.3214 -247.7540 456481.9882 -0.4851 -0.5382 SMD 74800 -9.19783 -13.0825 4.96119 0 0 -115.053 PRESSURE: 74800 -11317.1 -64.2588 100.926 -64.2588 -11473.1 -218.922 107.303 -213.925 -12696.1 GPRESSURE: 74800 1000.28 -36.6545 188.123 29.9862 931.299 -38.4183 186.799 25.7561 -531.423 PRESSAVG: 74800 542.755 -64.6898 -129.422 -64.6898 533.112 89.3091 -128.073 92.9312 -1160.95 GPRESSAVG: 74800 533.727 -51.8449 -126.732 -68.2694 532.387 92.1247 -122.471 96.4439 -1156.8 ENERGY: 74800 6341.9328 12180.7797 5103.8722 247.6163 -114174.4368 1660.6281 2.0858 0.0000 34885.0338 -53752.4880 305.6410 -88637.5218 -53570.4163 307.2938 -11828.7603 466.7172 455378.5200 -28.3621 -30.2302 SMD 74900 -9.17607 -12.8992 5.27861 0 0 -225.672 PRESSURE: 74900 -12055.6 -359.518 -51.7084 -359.518 -11448 -94.2238 -38.2278 -92.3465 -13321.7 GPRESSURE: 74900 581.464 -262.714 167.055 -234.88 586.682 -62.9613 228.88 117.486 -1165.45 PRESSAVG: 74900 658.839 -199.124 -112.228 -199.124 487.914 70.875 -102.798 77.2115 -1104.53 GPRESSAVG: 74900 657.963 -195.602 -127.658 -198.049 474.571 65.4924 -102.02 72.495 -1100.81 ENERGY: 74900 6433.1583 12122.3227 5032.8145 244.9746 -113724.9612 1396.1171 2.0545 0.0000 34859.3311 -53634.1884 305.4158 -88493.5195 -53454.3468 306.4306 -12275.1120 0.8995 456468.2851 14.0736 10.5758 SMD 75000 -9.11496 -12.9247 5.43042 0 0 -278.756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 75000 -11984.7 -270.629 -102.732 -270.629 -11489.7 -22.3722 -91.7505 -22.6014 -12996 GPRESSURE: 75000 480.344 -145.298 68.6277 -201.077 545.862 -142.24 -25.9859 -156.645 -1032.12 PRESSAVG: 75000 549.206 -178.442 29.1223 -178.442 585.596 -126.384 42.0327 -125.681 -1130.9 GPRESSAVG: 75000 546.391 -186.242 40.3595 -180.716 597.181 -129.346 38.4067 -126.798 -1134.89 TIMING: 75000 CPU: 1709.12, 0.0227404/step Wall: 1709.12, 0.0227404/step, 37.4268 hours remaining, 175.324219 MB of memory 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 6371.8591 12098.6366 5055.2592 243.6341 -113729.2535 1185.5208 2.0825 0.0000 35207.6603 -53564.6009 308.4676 -88772.2612 -53380.1242 307.2449 -12156.8089 -1.9724 456357.2493 1.3020 2.8932 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 -9.15886 -13.3668 5.10385 0 0 -165.654 PRESSURE: 75100 -11464.8 -652.311 -519.912 -652.311 -11557.7 201.972 -512.378 195.163 -13458.1 GPRESSURE: 75100 505.577 -324.786 -359.316 -281.646 594.345 33.5078 -435.944 0.645422 -1575.16 PRESSAVG: 75100 558.507 -233.855 -67.917 -233.855 575.735 102.442 -58.3615 99.3028 -1068.04 GPRESSAVG: 75100 551.453 -224.356 -72.4116 -227.126 581.973 105.224 -59.5775 103.387 -1067.62 ENERGY: 75100 6365.0697 12260.4747 4984.8167 264.6972 -113587.9023 1259.5056 1.9157 0.0000 35004.7894 -53446.6333 306.6902 -88451.4226 -53258.4465 306.7696 -12160.2179 -158.4121 456190.2068 22.0666 21.9336 SMD 75200 -9.70299 -13.6799 5.03731 0 0 -142.885 PRESSURE: 75200 -11683.7 -670.524 -301.941 -670.524 -11754.5 344.407 -299.709 342.85 -13506.5 GPRESSURE: 75200 362.954 -408.726 -88.963 -241.873 621.265 -5.39111 -67.8151 69.5829 -1268.78 PRESSAVG: 75200 577.576 -260.051 -51.7035 -260.051 668.031 161.571 -48.5109 158.587 -1238.94 GPRESSAVG: 75200 589.802 -265.615 -49.0344 -258.132 670.185 162.243 -40.0913 157.197 -1235.69 ENERGY: 75200 6379.8362 12225.7379 5057.0219 259.1116 -113924.3938 1364.3458 1.4392 0.0000 35088.8452 -53548.0561 307.4266 -88636.9013 -53360.4262 307.9609 -12314.9122 -94.8519 454761.1721 2.2212 8.0992 SMD 75300 -9.95052 -13.5003 5.37364 0 0 -260.073 PRESSURE: 75300 -11178 -489.378 -194.078 -489.378 -11565.3 431.003 -192.059 433.07 -12840.7 GPRESSURE: 75300 1174.99 -276.649 -94.4207 -159.18 903.586 95.4948 -119.598 152.542 -668.525 PRESSAVG: 75300 578.464 -250.208 67.5295 -250.208 629.435 214.82 68.0905 219.673 -1214.52 GPRESSAVG: 75300 575.187 -245.588 73.2635 -254.022 621.413 224.248 51.2993 210.947 -1209.06 ENERGY: 75300 6357.1014 12118.3517 5101.8570 256.0389 -113741.9424 1311.4509 1.7000 0.0000 35007.6441 -53587.7984 306.7152 -88595.4425 -53406.7352 307.3004 -11861.3459 470.0182 455763.1090 -2.2064 -4.1524 SMD 75400 -9.49284 -13.7556 4.91376 0 0 -100.66 PRESSURE: 75400 -12225.3 -319.835 182.801 -319.835 -11964.9 77.7827 183.577 84.5253 -12779 GPRESSURE: 75400 382.112 112.915 113.384 6.56795 717.829 -89.6045 49.8841 51.2625 -763.111 PRESSAVG: 75400 534.091 -210.593 23.0931 -210.593 550.396 42.1294 24.3383 46.1029 -1108.03 GPRESSAVG: 75400 528.491 -222.239 15.1512 -210.542 553.275 37.7154 39.3049 51.3362 -1108.76 ENERGY: 75400 6334.3053 12042.7290 5084.0866 261.8120 -113830.6201 1364.2537 2.3200 0.0000 35065.4316 -53675.6820 307.2215 -88741.1136 -53489.6794 307.0925 -12323.0666 112.2767 456704.9339 -7.8492 -8.9994 SMD 75500 -9.3816 -13.3003 5.04272 0 0 -145.808 PRESSURE: 75500 -12209.6 -543.784 277.147 -543.784 -12301.9 -133.035 277.978 -134.452 -12898.2 GPRESSURE: 75500 386.825 -472.086 221.934 -278.839 340.731 -37.6651 121.916 102.576 -662.176 PRESSAVG: 75500 599.454 -206.599 -1.21072 -206.599 638.865 17.4566 -1.25257 19.7609 -1258.02 GPRESSAVG: 75500 602.522 -203.223 7.29814 -203.253 645.695 13.9699 -16.5584 29.3449 -1262.5 ENERGY: 75500 6443.6679 12119.1016 5142.7805 250.3795 -114118.6414 1462.4639 1.4735 0.0000 35148.6763 -53550.0982 307.9508 -88698.7745 -53367.0772 307.2594 -12469.8924 21.7931 455267.0018 -6.5670 -4.7599 SMD 75600 -9.56038 -12.5414 5.2542 0 0 -219.625 PRESSURE: 75600 -11723.4 -441.769 -304.141 -441.769 -11527.5 -206.932 -299.212 -211.392 -12727.1 GPRESSURE: 75600 758.539 -404.947 -307.428 -379.261 855.848 -137.375 -23.6872 -59.8757 -650.731 PRESSAVG: 75600 663.151 -153.248 -9.64505 -153.248 577.42 -48.2597 -8.11343 -49.994 -1209.55 GPRESSAVG: 75600 658.847 -153.597 -15.3465 -166.828 567.115 -47.5944 5.5013 -49.9391 -1202.82 ENERGY: 75600 6389.5784 12115.3263 5126.3754 250.4949 -114069.3640 1545.4910 2.1210 0.0000 35023.8888 -53616.0884 306.8575 -88639.9772 -53420.7658 307.4692 -11992.6895 321.2187 454798.0717 10.3388 7.7138 SMD 75700 -9.17695 -12.8495 5.17065 0 0 -190.944 PRESSURE: 75700 -11319.9 -491.138 -139.045 -491.138 -11400.7 573.217 -132.931 577.437 -13001.9 GPRESSURE: 75700 607.155 -54.9418 -71.6358 -156.805 739.155 441.379 -92.982 443.84 -915.749 PRESSAVG: 75700 583.734 -249.24 -50.094 -249.24 536.412 43.5244 -40.6437 44.2209 -1147.73 GPRESSAVG: 75700 580.665 -248.069 -35.8121 -244.419 542.703 35.9907 -46.7532 30.7781 -1157.05 ENERGY: 75700 6260.7173 12204.7800 5062.9944 245.3591 -114128.9834 1555.4209 3.0073 0.0000 35177.2625 -53619.4419 308.2013 -88796.7044 -53430.1201 307.9383 -11907.5446 143.5201 456635.1191 -9.1958 -11.2285 SMD 75800 -10.0936 -13.4113 5.01507 0 0 -137.247 PRESSURE: 75800 -11481.8 -404.966 310.226 -404.966 -11789.8 179.737 311.441 186.74 -13234.2 GPRESSURE: 75800 632.68 -67.0944 303.105 -71.2359 528.69 175.063 309.119 108.231 -1262.21 PRESSAVG: 75800 493.067 -144.583 0.323887 -144.583 561.48 96.8792 3.46577 101.823 -1098.29 GPRESSAVG: 75800 496.165 -145.99 -8.93241 -130.886 570.187 96.5845 -1.06802 108.809 -1099.85 ENERGY: 75800 6294.0668 12168.1983 5072.1829 277.2318 -113940.2578 1507.7895 2.1731 0.0000 34990.3545 -53628.2610 306.5637 -88618.6155 -53441.3223 308.1845 -12168.5859 -33.6146 456645.8124 -14.5816 -11.1649 SMD 75900 -10.3795 -13.8117 4.7222 0 0 -35.8516 PRESSURE: 75900 -11424.9 -47.4851 -69.394 -47.4851 -11819.8 84.1358 -64.5391 84.4858 -12986.5 GPRESSURE: 75900 622.417 -127.04 100.052 99.2884 247.016 -63.1857 -9.55289 -115.326 -1229.88 PRESSAVG: 75900 583.545 -146.388 40.4505 -146.388 467.757 -31.0984 45.9497 -28.0484 -1050.99 GPRESSAVG: 75900 596.392 -140.385 27.2375 -158.991 467.322 -36.726 51.6302 -27.7745 -1055.84 ENERGY: 75900 6242.4861 12266.8215 5033.7939 256.4316 -113728.4427 1284.2949 2.1190 0.0000 35052.2787 -53590.2171 307.1063 -88642.4958 -53401.3299 306.7527 -12077.0573 -120.1481 456738.5264 0.1035 2.6259 SMD 76000 -10.3381 -14.4285 5.07758 0 0 -159.656 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 76000 -11893.6 -61.3209 165.261 -61.3209 -11967.2 468.573 176.074 471.97 -13049.7 GPRESSURE: 76000 521.021 -50.9889 168.244 -117.739 138.621 259.407 363.735 212.309 -1165.49 PRESSAVG: 76000 606.168 -43.4911 50.0203 -43.4911 484.427 58.581 57.5456 61.9183 -1042.34 GPRESSAVG: 76000 596.235 -52.8032 62.3017 -38.1248 476.367 71.0686 53.9749 60.8874 -1033.04 TIMING: 76000 CPU: 1731.87, 0.0227454/step Wall: 1731.87, 0.0227454/step, 37.4289 hours remaining, 175.324219 MB of memory 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 6348.4302 12222.6782 5073.1381 240.9515 -113744.8743 1178.0709 2.5971 0.0000 35127.3862 -53551.6220 307.7643 -88679.0082 -53369.8323 307.8715 -12303.5093 -168.6174 456865.1111 16.0861 13.1875 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 -10.2586 -14.0973 5.04507 0 0 -148.71 PRESSURE: 76100 -11891.4 119.008 -30.5592 119.008 -11830 102.99 -22.0433 96.4034 -13242.6 GPRESSURE: 76100 524.404 20.3154 -39.9709 -118.647 655.024 300.077 90.3988 147.266 -1172.1 PRESSAVG: 76100 553.433 -107.156 -19.1015 -107.156 476.263 88.3056 -8.09229 86.3569 -1127.47 GPRESSAVG: 76100 554.728 -100.95 -24.5064 -105.387 477.906 84.2282 -1.43945 84.6698 -1125.56 ENERGY: 76100 6441.6182 12174.6126 5092.5522 245.9665 -114101.6124 1561.8953 2.2481 0.0000 35101.9394 -53480.7801 307.5414 -88582.7195 -53302.6203 308.1124 -12321.3144 2.4438 455882.4734 -32.5901 -30.9742 SMD 76200 -10.1407 -13.6247 4.96078 0 0 -119.774 PRESSURE: 76200 -11010.7 -145.154 52.2094 -145.154 -11327.8 -210.064 65.732 -216.909 -12446.1 GPRESSURE: 76200 983.22 -123.254 -18.6408 -324.385 1025.42 -32.6474 69.0933 -159.437 -529.764 PRESSAVG: 76200 596.052 -169.6 -61.7092 -169.6 544.904 -27.2854 -50.6866 -33.3837 -1083.58 GPRESSAVG: 76200 597.706 -171.548 -54.4321 -162.421 548.354 -16.98 -59.3836 -40.4492 -1083.95 ENERGY: 76200 6324.7074 12356.1905 5021.6774 262.4659 -113730.5384 1335.9201 2.3054 0.0000 34960.5680 -53466.7037 306.3028 -88427.2717 -53290.9795 308.3583 -11594.8515 492.9600 456456.6220 19.1243 20.7026 LDB: ============= START OF LOAD BALANCING ============== 1745.11 LDB: ============== END OF LOAD BALANCING =============== 1745.11 SMD 76300 -9.98177 -13.619 5.4929 0 0 -304.978 PRESSURE: 76300 -12390.6 -394.365 46.7761 -394.365 -12038 4.51914 47.1943 4.68026 -13178.6 GPRESSURE: 76300 -27.0543 -502.019 -41.8007 -243.164 352.017 45.9792 89.3834 58.9202 -1074.05 PRESSAVG: 76300 510.905 -135.452 40.8134 -135.452 423.34 -71.8245 48.7071 -73.9989 -1026.92 GPRESSAVG: 76300 509.01 -119.013 46.0864 -140.235 423.815 -71.6425 45.9068 -62.6876 -1025.01 ENERGY: 76300 6458.2239 12089.3809 5071.0724 233.4039 -113696.6000 1214.0322 0.9613 0.0000 35156.9232 -53472.6022 308.0231 -88629.5254 -53289.9784 307.9995 -12535.7518 -249.6947 457489.4068 -30.8931 -30.7271 LDB: ============= START OF LOAD BALANCING ============== 1747.4 LDB: TIME 1747.4 LOAD: AVG 1.55399 MAX 1.62342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2762 LDB: TIME 1747.4 LOAD: AVG 1.55399 MAX 1.62342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2762 LDB: ============== END OF LOAD BALANCING =============== 1747.4 SMD 76400 -10.1772 -13.7411 5.31642 0 0 -244.017 PRESSURE: 76400 -11657.7 -258.541 -61.7982 -258.541 -11515 49.631 -55.8553 52.0244 -13277.5 GPRESSURE: 76400 670.095 -81.1849 -49.5186 30.3543 656.996 29.7112 -57.079 30.6835 -1156.84 PRESSAVG: 76400 544.346 -80.4291 -33.4705 -80.4291 451.579 -31.6809 -29.3829 -34.2589 -999.933 GPRESSAVG: 76400 550.832 -93.9448 -46.2575 -80.8838 446.616 -38.1583 -13.7903 -38.4193 -1000.82 ENERGY: 76400 6357.8018 12218.9165 5108.8721 264.8316 -113939.5376 1523.2777 0.5547 0.0000 35023.1189 -53442.1643 306.8508 -88465.2832 -53261.0620 308.2532 -12150.1013 56.7506 456874.0440 -1.3360 -1.1225 SMD 76500 -10.1766 -13.7138 4.77335 0 0 -55.7063 PRESSURE: 76500 -11960.5 -570.117 -196.195 -570.117 -12128.1 -6.94355 -188.224 -28.0397 -13050.4 GPRESSURE: 76500 175.88 -320.011 -401.683 -265.193 256.023 -123.796 -113.128 -89.2108 -988.462 PRESSAVG: 76500 505.251 -76.1593 -7.32804 -76.1593 497.18 -95.0549 1.80556 -103.348 -1101.2 GPRESSAVG: 76500 499.16 -65.7182 8.01405 -90.7201 502.756 -98.9438 -11.9918 -105.854 -1106.02 ENERGY: 76500 6339.5520 12234.0699 5156.8746 275.9548 -113335.4200 1049.4946 1.3376 0.0000 34914.5520 -53363.5844 305.8996 -88278.1364 -53174.0772 307.6787 -12379.6835 -185.5198 457025.0897 -32.9227 -34.7017 SMD 76600 -9.72784 -13.9176 5.2332 0 0 -215.802 PRESSURE: 76600 -11481.7 -266.771 -260.432 -266.771 -11797.4 146.647 -256.135 130.841 -13166.1 GPRESSURE: 76600 698.366 8.1895 -70.4966 -112.401 399.692 -19.7166 -25 116.852 -835.8 PRESSAVG: 76600 544.358 -73.5235 -39.3921 -73.5235 436.49 96.3838 -34.2689 77.482 -958.439 GPRESSAVG: 76600 540.326 -94.6245 -52.914 -61.166 426.392 102.345 -31.3943 84.2059 -958.289 ENERGY: 76600 6355.4444 12157.2927 5097.8272 247.3062 -113795.8061 1471.7296 0.8463 0.0000 35012.7904 -53452.5695 306.7603 -88465.3599 -53269.3601 307.2656 -12148.4118 87.4194 456994.4451 7.4696 2.8096 SMD 76700 -9.66298 -13.3994 5.29926 0 0 -239.098 PRESSURE: 76700 -11203.8 -223.789 143.971 -223.789 -12021.1 -35.2373 148.128 -36.85 -13298.3 GPRESSURE: 76700 720.907 67.3338 95.868 -16.3955 541.371 -15.248 97.9977 45.8154 -975.625 PRESSAVG: 76700 606.524 -110.318 16.3062 -110.318 459.88 10.4387 21.2092 1.63217 -1096.42 GPRESSAVG: 76700 604.629 -103.551 22.7082 -113.899 463.978 4.32454 29.0384 -3.13572 -1096.2 ENERGY: 76700 6328.6359 12179.1271 5099.0874 255.3836 -113920.9661 1420.1657 0.1534 0.0000 35125.6803 -53512.7327 307.7494 -88638.4129 -53324.1786 307.0424 -12174.3771 95.5507 456015.7807 -10.0044 -9.1989 SMD 76800 -9.79087 -13.3959 4.8889 0 0 -96.8881 PRESSURE: 76800 -11775.8 -253.852 436.757 -253.852 -11689.8 -290.105 448.738 -295.093 -13076.4 GPRESSURE: 76800 459.425 -146.061 284.934 -125.041 753.784 -137.842 315.627 -128.145 -1142.01 PRESSAVG: 76800 597.816 -98.1352 38.8984 -98.1352 488.694 22.1255 48.8781 20.3532 -1004.47 GPRESSAVG: 76800 601.929 -87.7309 47.2352 -105.428 488.971 21.8857 49.5413 20.819 -1016.6 ENERGY: 76800 6372.4748 12348.6747 5112.9676 248.8015 -114138.3756 1459.6501 1.1354 0.0000 35107.1849 -53487.4865 307.5873 -88594.6715 -53298.0036 307.9301 -12180.6573 23.7329 455917.5810 27.3483 24.7679 SMD 76900 -9.50668 -13.4325 4.71118 0 0 -35.4982 PRESSURE: 76900 -11818.7 -136.861 96.4482 -136.861 -12112.2 -224.765 96.2635 -236.862 -13430.5 GPRESSURE: 76900 343.626 -83.9613 7.86675 86.2404 194.302 -21.6967 -24.9962 101.158 -1465.31 PRESSAVG: 76900 594.359 -168.305 122.45 -168.305 421.004 19.7951 128.476 10.2396 -1122.18 GPRESSAVG: 76900 600.214 -172.968 113.307 -165.526 412.977 31.7121 116.345 10.5977 -1119.21 ENERGY: 76900 6455.5303 12148.3713 5090.3178 265.8926 -113701.8267 1136.1250 0.6518 0.0000 35222.1043 -53382.8334 308.5942 -88604.9377 -53201.9757 308.1064 -12453.8421 -309.1267 455756.6372 -35.6055 -35.3383 SMD 77000 -9.18849 -13.3376 4.87022 0 0 -91.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 77000 -11047.4 98.6493 60.2065 98.6493 -11058.1 -354.561 59.2172 -362.58 -13075.9 GPRESSURE: 77000 565.445 98.2926 103.331 139.052 758.965 -188.145 200.619 -18.4081 -1095.31 PRESSAVG: 77000 640.782 -108.25 30.2111 -108.25 518.619 -139.722 27.9986 -150.351 -1097.91 GPRESSAVG: 77000 634.549 -107.273 33.9736 -113.501 523.467 -141.888 29.8103 -156.638 -1083.04 TIMING: 77000 CPU: 1754.71, 0.0228399/step Wall: 1754.71, 0.0228399/step, 37.578 hours remaining, 175.324219 MB of memory 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 6424.1649 12190.7737 5098.8413 250.0057 -113730.9049 1236.4898 0.2659 0.0000 35145.9041 -53384.4595 307.9266 -88530.3636 -53201.1177 309.6320 -11727.1448 76.3672 455580.6611 20.4963 24.9935 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 -9.39996 -13.2457 5.1611 0 0 -192.492 PRESSURE: 77100 -11844.8 -237.532 284.974 -237.532 -11493.5 -424.525 288.222 -431.482 -13216.5 GPRESSURE: 77100 550.507 -65.7741 435.813 -234.935 426.069 -258.015 233.061 -343.82 -1108.68 PRESSAVG: 77100 544.072 -181.767 179.928 -181.767 598.757 -111.456 178.124 -116.981 -1136.63 GPRESSAVG: 77100 545.902 -182.499 173.014 -176.009 598.635 -109.6 179.477 -115.078 -1131.35 ENERGY: 77100 6429.2736 12269.2103 5089.2181 253.6055 -113652.2177 1093.4962 0.2752 0.0000 35170.0308 -53347.1080 308.1379 -88517.1388 -53165.8760 308.4204 -12184.9454 -44.0333 456734.9516 2.0666 4.3950 SMD 77200 -9.76348 -13.1396 5.31791 0 0 -247.313 PRESSURE: 77200 -11801.8 -339.481 -68.9451 -339.481 -11461.1 -207.002 -66.7974 -206.505 -13643.4 GPRESSURE: 77200 629.074 -181.483 38.6582 -258.953 637.476 -421.36 -44.478 -71.5308 -1061.33 PRESSAVG: 77200 531.656 -170.951 31.1303 -170.951 610.31 -122.663 33.4445 -127.542 -1136.79 GPRESSAVG: 77200 547.697 -164.29 34.7027 -172.797 609.674 -132.093 37.965 -122.4 -1144.16 ENERGY: 77200 6304.7439 12288.5281 5064.0213 263.4550 -113761.7784 1302.3232 0.3803 0.0000 35176.7486 -53361.5779 308.1968 -88538.3266 -53175.8394 308.9032 -12302.1092 68.4061 456243.9387 1.7253 4.4024 SMD 77300 -9.94308 -13.4727 5.64691 0 0 -361.954 PRESSURE: 77300 -11922.7 -193.228 208.569 -193.228 -12169.7 -337.187 219.954 -333.018 -13410.4 GPRESSURE: 77300 -59.0538 -71.6058 420.83 -196.047 -182.16 -158.91 218.91 -141.341 -1205.63 PRESSAVG: 77300 606.73 -165.28 66.3194 -165.28 529.715 -37.5321 76.1619 -40.3162 -1151 GPRESSAVG: 77300 590.942 -174.871 60.5229 -149.42 530.594 -26.7997 80.65 -43.8395 -1146 ENERGY: 77300 6339.9451 12353.6164 5096.8044 264.7724 -113343.0530 950.9126 0.8069 0.0000 34924.6374 -53411.5579 305.9880 -88336.1953 -53234.5551 308.0612 -12500.9363 -482.2821 457110.0828 -4.8504 -8.1555 SMD 77400 -10.0641 -13.8106 5.59144 0 0 -343.032 PRESSURE: 77400 -11627.2 -394.947 168.302 -394.947 -11654.7 164.965 182.492 177.835 -13731.2 GPRESSURE: 77400 576.781 -238.341 210.983 -318.331 771.512 207.085 250.084 142.542 -1116.66 PRESSAVG: 77400 535.003 -97.0983 193.45 -97.0983 499.908 -88.3076 202.402 -81.6566 -1053.52 GPRESSAVG: 77400 529.272 -108.258 186.239 -110.339 508.754 -105.607 195.075 -78.0126 -1058.71 ENERGY: 77400 6423.2592 12283.2560 5022.6705 242.4854 -113625.0535 1141.5445 1.7578 0.0000 35094.1240 -53415.9560 307.4729 -88510.0800 -53238.5701 308.0819 -12337.6786 77.2124 455418.7370 -6.2022 -6.8947 SMD 77500 -9.73066 -14.0247 5.08837 0 0 -168.614 PRESSURE: 77500 -12121.1 -286.381 13.2291 -286.381 -11280.4 75.1629 29.665 87.0672 -13311.1 GPRESSURE: 77500 348.872 -206.009 -25.7909 -184.913 874.14 -73.1816 75.1492 65.3171 -883.629 PRESSAVG: 77500 457.749 -64.6844 127.987 -64.6844 613.063 -36.9971 143.191 -26.7023 -1037.27 GPRESSAVG: 77500 464.938 -56.3415 133.824 -67.2872 604.116 -27.1411 141.639 -29.1319 -1036.77 ENERGY: 77500 6291.8783 12227.9786 5082.4240 239.7401 -113864.3527 1302.5892 1.5982 0.0000 35263.5332 -53454.6111 308.9571 -88718.1444 -53262.9426 309.1951 -12237.5414 113.1280 456265.3175 11.1821 10.7609 SMD 77600 -10.2442 -14.3488 4.92991 0 0 -113.913 PRESSURE: 77600 -11502.9 -212.982 125.089 -212.982 -11089.5 18.0157 134.267 17.2326 -13221.4 GPRESSURE: 77600 633.071 -33.9883 93.0837 -44.3847 847.225 -148.05 -62.866 -131.923 -951.367 PRESSAVG: 77600 623.178 -135.828 105.028 -135.828 604.738 -150.392 117.592 -147.889 -1173.73 GPRESSAVG: 77600 614.446 -126.312 103.341 -128.961 605.652 -152.202 126.246 -143.453 -1175.73 ENERGY: 77600 6262.3030 12329.9393 5065.8986 244.0654 -113981.6569 1566.7766 0.8443 0.0000 35171.4945 -53340.3352 308.1508 -88511.8297 -53148.8680 308.6248 -11937.9113 176.3095 456876.4133 18.0625 14.7891 SMD 77700 -10.6454 -14.7814 5.26729 0 0 -231.464 PRESSURE: 77700 -11694.7 -374.402 500.764 -374.402 -11649.3 127.799 506.393 127.801 -13330.6 GPRESSURE: 77700 389.731 -131.676 210.189 -294.467 621.543 60.7167 226.829 -97.3426 -1044.1 PRESSAVG: 77700 549.879 -102.446 66.5047 -102.446 652.522 -7.38991 75.3541 -8.49844 -1223.54 GPRESSAVG: 77700 556.58 -108.613 70.7767 -104.062 644.858 -3.3733 65.2432 -5.48668 -1219.3 ENERGY: 77700 6378.6257 12206.3483 5118.2673 250.5594 -113642.2631 1276.3995 0.1669 0.0000 35139.4432 -53272.4528 307.8699 -88411.8960 -53088.9041 308.9610 -12224.8619 -10.9427 456923.2222 -7.0471 -5.9551 SMD 77800 -10.0776 -14.6419 5.035 0 0 -151.117 PRESSURE: 77800 -11405.3 -83.898 548.5 -83.898 -11621.9 67.4209 544.307 61.5292 -13318.7 GPRESSURE: 77800 545.917 51.1474 270.554 94.432 700.083 -71.4815 126.68 42.6464 -1316.91 PRESSAVG: 77800 615.558 -119.122 87.5846 -119.122 520.629 -13.1285 87.8473 -17.7937 -1093.19 GPRESSAVG: 77800 617.941 -125.904 83.0542 -114.668 527.795 -5.32864 99.043 -26.2842 -1097.82 ENERGY: 77800 6428.3831 12130.3230 5110.0416 239.4170 -113887.4241 1436.2239 0.6472 0.0000 35345.7639 -53196.6245 309.6776 -88542.3883 -53017.4981 308.8325 -12115.3264 -23.6371 456570.6700 14.3318 15.9727 SMD 77900 -9.7671 -14.5052 4.95021 0 0 -122.009 PRESSURE: 77900 -11285.1 -198.913 661.669 -198.913 -11538.6 303.763 659.226 295.747 -13013.6 GPRESSURE: 77900 641.558 -291.618 314.53 70.313 648.923 179.713 241.621 123.924 -968.44 PRESSAVG: 77900 493.611 -32.0637 242.253 -32.0637 587.609 -89.3323 237.81 -98.7558 -1148.13 GPRESSAVG: 77900 489.256 -36.9301 237.878 -32.8472 589.508 -99.9868 227.02 -93.8317 -1150.27 ENERGY: 77900 6413.9447 12162.6777 5121.5173 247.6431 -113564.5227 1235.0926 0.8614 0.0000 35164.2237 -53218.5623 308.0871 -88382.7860 -53035.2085 308.6295 -11945.7882 107.3467 456738.1932 -22.3024 -23.8364 SMD 78000 -10.1332 -14.3109 4.75383 0 0 -54.1331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 78000 -11910.3 -222.217 487.165 -222.217 -12043.7 -438.75 491.495 -440.113 -13375.3 GPRESSURE: 78000 108.614 -143.574 318.802 -13.3727 245.7 -298.67 455.073 -265.507 -1166.68 PRESSAVG: 78000 470.188 -133.113 263.777 -133.113 553.152 -23.9722 262.644 -30.1098 -1001.11 GPRESSAVG: 78000 479.476 -121.691 269.097 -130.093 545.617 -22.3642 274.729 -32.3392 -993.66 TIMING: 78000 CPU: 1777.58, 0.022872/step Wall: 1777.58, 0.022872/step, 37.6244 hours remaining, 175.324219 MB of memory 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 6406.7348 12192.1643 5091.9478 252.9630 -113579.9279 1204.8158 0.5386 0.0000 35227.5060 -53203.2575 308.6415 -88430.7636 -53021.2106 308.4375 -12443.0936 -270.7890 456677.5608 7.4090 10.4778 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 -10.4583 -14.2306 5.25407 0 0 -228.265 PRESSURE: 78100 -11882.9 -357.968 399.246 -357.968 -11936 18.0123 400.731 22.9253 -13088.7 GPRESSURE: 78100 447.01 -169.46 412.913 -108.991 337.075 5.72287 264.949 -43.2499 -1016.74 PRESSAVG: 78100 535.973 -142.158 213.395 -142.158 552.801 -84.8806 216.623 -81.1799 -1116.24 GPRESSAVG: 78100 539.981 -139.924 227.058 -145.094 558.649 -90.0417 215.349 -79.0909 -1120.4 ENERGY: 78100 6350.0297 12223.3195 5095.4683 243.5827 -113855.5177 1284.7121 0.9000 0.0000 35335.3116 -53322.1939 309.5860 -88657.5054 -53135.2973 308.8215 -12302.5576 -77.5509 455398.6177 -9.1535 -7.2565 SMD 78200 -10.0232 -14.2983 5.30583 0 0 -246.593 PRESSURE: 78200 -11986.8 -230.908 209.04 -230.908 -11456 48.9138 207.663 49.8347 -13035.2 GPRESSURE: 78200 608.793 -165.013 259.585 -53.5374 825.662 -47.6706 177.958 -135.636 -718.617 PRESSAVG: 78200 456.125 -58.6859 220.687 -58.6859 663.009 -12.5503 220.956 -11.7622 -1125.07 GPRESSAVG: 78200 445.536 -57.3584 214.841 -60.2268 668.929 -7.58273 209.164 -27.2439 -1126.48 ENERGY: 78200 6330.4223 12405.5444 5024.8752 241.4160 -113929.2071 1458.0254 0.7932 0.0000 35053.0976 -53415.0331 307.1134 -88468.1307 -53237.0266 309.0363 -12159.3443 238.6129 455914.5169 -1.9781 -4.0040 SMD 78300 -9.81899 -14.0779 5.27127 0 0 -234.933 PRESSURE: 78300 -12164 -191.212 607.11 -191.212 -11312.9 -98.2778 605.013 -93.9111 -13276.7 GPRESSURE: 78300 396.272 -94.4235 559.5 -53.8615 824.004 -50.0461 305.026 -123.91 -1112.05 PRESSAVG: 78300 414.463 -108.386 214.015 -108.386 683.765 -28.3877 212.24 -23.7305 -1145.06 GPRESSAVG: 78300 423.929 -103.474 216.348 -106.389 676.442 -33.5412 200.482 -10.9278 -1143.25 ENERGY: 78300 6484.2940 12188.5531 5075.7650 259.8799 -113757.6717 1492.5315 1.1307 0.0000 34897.6344 -53357.8830 305.7514 -88255.5174 -53175.5484 308.1499 -12251.1939 36.0759 456660.0960 -15.6114 -14.2931 SMD 78400 -10.0472 -13.8717 5.1349 0 0 -187.907 PRESSURE: 78400 -12442.6 -49.4017 -128.149 -49.4017 -11778 -5.4454 -133.617 -8.21219 -13998.7 GPRESSURE: 78400 16.3957 -102.792 -250.593 -136.659 565.593 50.68 -174.197 130.51 -1713.64 PRESSAVG: 78400 463.828 -43.2951 168.059 -43.2951 656.315 -68.2053 167.15 -68.4353 -1163.49 GPRESSAVG: 78400 456.429 -54.5334 158.617 -35.5169 661.019 -79.6518 192.68 -63.7537 -1163.87 ENERGY: 78400 6460.8646 12221.3987 5071.3689 257.6717 -113540.2526 1089.5641 1.4066 0.0000 35146.5158 -53291.4623 307.9319 -88437.9781 -53110.6463 307.6955 -12739.7623 -377.2185 457868.4438 -14.4484 -15.4752 SMD 78500 -9.90016 -14.3368 4.99989 0 0 -141.353 PRESSURE: 78500 -11978.1 -93.6815 234.686 -93.6815 -11672 -186.522 240.048 -185.635 -13741.7 GPRESSURE: 78500 521.079 -122.002 178.669 -117.579 669.904 -183.362 176.401 -341.28 -1596.32 PRESSAVG: 78500 547.583 -132.092 133.776 -132.092 662.308 -47.0309 134.778 -46.2145 -1172.96 GPRESSAVG: 78500 544.266 -123.897 141.761 -140.088 657.569 -32.8356 128.197 -47.3407 -1175.42 ENERGY: 78500 6506.8169 12283.9271 5092.9417 251.1666 -113704.3258 1314.9425 0.8423 0.0000 35014.3804 -53239.3082 306.7742 -88253.6886 -53052.5197 308.1444 -12463.9199 -135.1127 457729.4740 12.3100 8.8056 SMD 78600 -9.87678 -14.5512 5.09293 0 0 -174.021 PRESSURE: 78600 -11375.2 -89.4234 -322.046 -89.4234 -11641.8 -114.629 -311.039 -112.22 -13291.9 GPRESSURE: 78600 756.156 24.9675 -274.12 64.9643 910.982 -176.803 -178.704 -97.0699 -1316.16 PRESSAVG: 78600 543.881 -67.0317 16.5764 -67.0317 705.665 -5.90886 27.9356 1.04235 -1343.92 GPRESSAVG: 78600 541.605 -68.5094 20.4711 -60.5052 710.681 -6.912 27.9268 -0.908714 -1348.16 ENERGY: 78600 6301.4956 12322.2659 5101.9540 236.9544 -113990.6432 1466.7732 0.8324 0.0000 35294.5021 -53265.8657 309.2285 -88560.3678 -53075.3480 308.5729 -12102.9888 116.9925 457575.8040 -31.4578 -31.9567 SMD 78700 -9.72638 -14.0799 5.10346 0 0 -178.027 PRESSURE: 78700 -11593.2 -347.893 127.029 -347.893 -11312.8 238.935 132.197 247.276 -13057.9 GPRESSURE: 78700 648.535 -130.67 118.398 -53.5287 589.301 45.7486 110.801 58.3063 -1151.65 PRESSAVG: 78700 516.518 30.2807 59.7614 30.2807 643.304 -47.8346 64.6573 -42.3496 -1081.87 GPRESSAVG: 78700 527.293 26.5626 57.2929 21.3753 623.52 -42.0206 60.0533 -45.3472 -1082.3 ENERGY: 78700 6378.8271 12181.6615 5104.4119 244.2280 -113696.6406 1267.4937 0.4034 0.0000 35228.7121 -53290.9027 308.6521 -88519.6149 -53100.6380 308.8745 -11987.9707 28.7292 457632.0348 25.9838 22.8390 SMD 78800 -9.57292 -13.5085 5.15756 0 0 -197.166 PRESSURE: 78800 -12192.5 -283.167 58.6849 -283.167 -11815 -83.497 66.4328 -81.378 -13311.3 GPRESSURE: 78800 -24.6437 -174.849 241.195 21.1216 448.516 -100.275 85.6751 -221.133 -1188.24 PRESSAVG: 78800 431.683 -164.176 104.548 -164.176 583.791 1.53603 110.066 8.81715 -1010.64 GPRESSAVG: 78800 429.982 -165.714 101.824 -157.491 596.907 0.624022 110.958 8.42636 -999.46 ENERGY: 78800 6389.7122 12258.5717 5075.5495 247.6118 -113954.3243 1383.8634 0.4676 0.0000 35319.7329 -53278.8153 309.4495 -88598.5482 -53091.7079 308.6494 -12439.5676 -254.7897 455650.9922 1.6119 9.1431 SMD 78900 -9.26886 -13.381 5.08197 0 0 -171.256 PRESSURE: 78900 -12111.3 -202.466 -210.992 -202.466 -11929.5 171.65 -202.153 174.883 -13207.8 GPRESSURE: 78900 540.693 -3.91932 -119.472 -84.2927 307.751 255.789 -38.7041 244.056 -1130.71 PRESSAVG: 78900 359.006 -55.155 200.02 -55.155 571.681 17.4703 208.428 21.9491 -995.224 GPRESSAVG: 78900 354.116 -54.1935 196.446 -51.0511 584.122 19.259 202.394 25.1091 -999.069 ENERGY: 78900 6393.4615 12255.2966 5109.5740 245.7947 -113763.8270 1199.5001 0.3018 0.0000 35248.7671 -53311.1311 308.8278 -88559.8982 -53123.6893 309.2283 -12416.2117 -94.0869 457175.1454 -21.5125 -20.2770 SMD 79000 -8.82828 -13.3922 4.94134 0 0 -122.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 79000 -11915.6 -245.495 268.897 -245.495 -11170 174.006 277.542 183.631 -12673.7 GPRESSURE: 79000 690.76 -187.168 275.831 -83.4668 943.554 216.804 405.814 23.6859 -498.017 PRESSAVG: 79000 357.608 -6.94491 63.7884 -6.94491 674.752 51.0331 70.0276 55.4705 -1072.76 GPRESSAVG: 79000 361.09 -10.5837 61.5604 -14.1395 665.109 46.5609 75.2026 57.2694 -1067.05 TIMING: 79000 CPU: 1800.28, 0.0227032/step Wall: 1800.28, 0.0227032/step, 37.3404 hours remaining, 175.324219 MB of memory 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 6274.7986 12304.9585 5071.6696 250.0413 -113871.7700 1433.2081 0.4392 0.0000 35256.3061 -53280.3486 308.8938 -88536.6547 -53094.5653 308.7318 -11919.7677 378.7656 456239.3516 -13.4663 -13.6170 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 -8.79238 -13.0598 4.89055 0 0 -105.452 PRESSURE: 79100 -11894.7 -372.626 321.675 -372.626 -11923.5 81.0819 332.431 87.8335 -12961.6 GPRESSURE: 79100 465.414 82.8087 119.049 -94.8292 224.028 198.139 -11.576 123.571 -1096.91 PRESSAVG: 79100 348.485 -112.743 120.978 -112.743 575.68 -1.80297 131.187 5.51196 -938.075 GPRESSAVG: 79100 342.98 -110.511 128.35 -111.255 577.042 3.50345 135.242 3.8933 -947.197 ENERGY: 79100 6414.6858 12456.8773 5091.2308 260.7432 -113818.7843 1294.5314 1.5119 0.0000 35113.6817 -53185.5223 307.6442 -88299.2040 -52995.2479 308.7775 -12259.9379 -135.8220 457322.5273 -4.6368 -9.0585 SMD 79200 -9.23808 -13.2847 4.77695 0 0 -66.3354 PRESSURE: 79200 -11854.8 -159.827 -185.42 -159.827 -11704.6 48.3881 -179.78 45.6337 -13141 GPRESSURE: 79200 403.891 -194.08 -123.239 -24.3898 591.659 56.671 -24.9913 73.4536 -1095.79 PRESSAVG: 79200 460.142 -51.4485 68.7041 -51.4485 606.966 131.058 76.9658 132.79 -1012.28 GPRESSAVG: 79200 458.638 -50.8152 64.1006 -46.4364 600.996 131.435 73.4112 133.676 -1010.59 ENERGY: 79200 6335.7936 12215.9712 5069.6298 257.4456 -113601.7700 1428.1473 0.2834 0.0000 35082.4872 -53212.0121 307.3709 -88294.4993 -53031.2010 308.2065 -12233.4620 -33.4123 456566.9943 18.2773 16.3490 SMD 79300 -9.58409 -14.2435 4.99665 0 0 -143.004 PRESSURE: 79300 -11635.6 96.0965 11.66 96.0965 -11111 16.445 21.9983 6.49514 -12715.5 GPRESSURE: 79300 602.722 61.6298 -5.13789 31.7699 932.966 111.533 -35.885 172.175 -526.179 PRESSAVG: 79300 341.752 -32.6994 116.975 -32.6994 675.867 -113.837 125.25 -114.77 -1106.07 GPRESSAVG: 79300 344.712 -41.6473 113.66 -40.5135 674.529 -121.597 129.452 -109.639 -1104.49 ENERGY: 79300 6341.3740 12191.6171 5172.9103 236.7604 -113867.9259 1579.1722 1.0296 0.0000 34995.0034 -53350.0589 306.6045 -88345.0623 -53161.8794 307.9203 -11820.6940 336.5030 456149.6566 -29.4832 -28.4151 SMD 79400 -9.67828 -14.0262 4.66397 0 0 -27.7818 PRESSURE: 79400 -11717.7 -587.686 55.7147 -587.686 -11509.4 180.452 62.6868 171.879 -12989.2 GPRESSURE: 79400 655.717 -519.944 -5.39214 -423.568 759.309 113.552 -88.0575 90.2898 -905.27 PRESSAVG: 79400 392.456 -184.224 149.564 -184.224 592.43 -6.64556 159.932 -17.2633 -1112.52 GPRESSAVG: 79400 390.524 -185.437 159.942 -179.507 604.096 -0.722933 153.537 -29.9482 -1107.7 ENERGY: 79400 6426.0624 12111.6452 5061.3430 285.9393 -113938.5816 1516.7008 0.5620 0.0000 35191.0523 -53345.2766 308.3221 -88536.3289 -53169.7583 308.5164 -12072.0890 169.9187 455785.4527 -42.5447 -37.6939 SMD 79500 -9.87474 -13.6566 4.83334 0 0 -86.9683 PRESSURE: 79500 -12363.9 -155.635 123.271 -155.635 -11867.3 16.1946 128.723 18.4488 -13223.5 GPRESSURE: 79500 290.56 -189.663 9.88773 -161.924 432.451 87.8628 93.9916 -145.19 -1020.48 PRESSAVG: 79500 422.274 -159.192 66.913 -159.192 606.362 38.6422 71.7053 34.8838 -1013.7 GPRESSAVG: 79500 427.255 -153.083 55.6813 -162.799 603.812 38.7921 82.2681 34.7379 -1014.87 ENERGY: 79500 6457.4422 12241.2854 5057.4397 246.0432 -113782.1107 1326.6796 0.3012 0.0000 35128.3355 -53324.5840 307.7726 -88452.9194 -53135.9145 308.6950 -12484.8955 -99.1567 455720.8784 4.9775 5.4001 SMD 79600 -9.93592 -13.6999 5.0293 0 0 -155.39 PRESSURE: 79600 -11789 -456.998 21.7804 -456.998 -11940.4 48.9659 27.4835 61.1488 -13417.4 GPRESSURE: 79600 667.973 -253.001 -59.7534 -363.225 642.461 15.025 -102.802 93.7403 -1134.22 PRESSAVG: 79600 475.052 -257.748 -10.3702 -257.748 596.607 38.7203 -3.73359 47.9936 -1097.97 GPRESSAVG: 79600 479.442 -249.01 -2.10494 -251.654 590.351 35.4244 -12.2974 56.8731 -1100.71 ENERGY: 79600 6383.7726 12242.9354 5074.8313 241.9765 -113963.9609 1478.4379 0.5391 0.0000 35218.4656 -53323.0026 308.5623 -88541.4682 -53140.6138 308.4741 -12382.2606 58.7396 455284.3002 -8.7700 -10.3071 SMD 79700 -9.33407 -13.5679 4.7308 0 0 -52.0396 PRESSURE: 79700 -11837.1 -381.181 -117.309 -381.181 -11796.1 22.9918 -101.953 19.2173 -13874.9 GPRESSURE: 79700 343.594 -214.713 -84.0546 -240.269 379.418 33.2191 -139.618 230.096 -1651.08 PRESSAVG: 79700 569.4 -209.247 43.1448 -209.247 637.583 68.5014 51.8784 71.3451 -1166.96 GPRESSAVG: 79700 559.449 -214.463 48.1207 -208.023 644.021 66.9328 55.9121 78.8377 -1168.53 ENERGY: 79700 6339.4513 12289.7250 5110.3993 258.6312 -113674.7393 1268.5218 1.1872 0.0000 35186.1422 -53220.6812 308.2791 -88406.8234 -53038.6953 308.8780 -12502.7114 -309.3549 456629.4945 13.3412 11.6454 SMD 79800 -9.17407 -13.537 4.89951 0 0 -110.998 PRESSURE: 79800 -12120.8 -211.459 60.1875 -211.459 -11932.6 -110.859 75.2169 -99.8765 -13063.5 GPRESSURE: 79800 318.341 -407.893 -12.8625 -242.081 337.638 -82.4446 16.4036 159.417 -1141.35 PRESSAVG: 79800 562.262 -130.823 97.2573 -130.823 576.81 -2.12274 115.061 2.17815 -1089.72 GPRESSAVG: 79800 568.067 -128.142 90.1778 -146.966 576.606 4.5544 119.184 -8.65804 -1095.54 ENERGY: 79800 6398.5164 12306.1545 5054.7909 254.0774 -113864.9922 1355.0041 1.4237 0.0000 35293.1086 -53201.9166 309.2163 -88495.0252 -53006.4929 309.1946 -12372.2772 -161.7903 456206.9788 16.4512 16.3784 SMD 79900 -9.54196 -13.4394 5.08465 0 0 -175.661 PRESSURE: 79900 -11939.7 -143.803 176.368 -143.803 -11548.9 289.76 180.933 300.803 -12053.9 GPRESSURE: 79900 510.692 -28.5891 161.275 -130.887 766.131 220.382 330.519 304.819 -345.457 PRESSAVG: 79900 377.68 -139.184 143.142 -139.184 608.819 -2.51092 152.108 9.71819 -1005.41 GPRESSAVG: 79900 378.965 -149.869 151.77 -126.864 609.609 -10.4366 144.918 15.2518 -1007.01 ENERGY: 79900 6244.6398 12354.1074 5000.1770 234.8484 -113608.5301 1424.6520 1.0666 0.0000 35067.1294 -53281.9095 307.2364 -88349.0389 -53092.5371 308.6475 -11847.5100 310.4550 456358.6174 -6.3050 -6.1447 SMDTITLE: TS CURRENT_POSITION FORCE SMD 80000 -9.62412 -13.575 5.09328 0 0 -179.005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 80000 -11684.6 -198.757 -297.606 -198.757 -11869.5 88.5948 -286.783 89.4733 -12955.7 GPRESSURE: 80000 474.186 -170.656 -248.853 -95.6106 434.905 -73.052 -131.813 44.2816 -1020.04 PRESSAVG: 80000 370.287 -101.406 97.8894 -101.406 554.151 16.0461 104.788 20.0614 -943.926 GPRESSAVG: 80000 367.512 -81.4905 92.4852 -99.4173 555.461 8.30823 108.2 18.9384 -941.524 TIMING: 80000 CPU: 1823.06, 0.0227744/step Wall: 1823.06, 0.0227744/step, 37.4513 hours remaining, 175.324219 MB of memory 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 6400.9432 12147.2746 5047.5853 254.9591 -113599.1453 1324.8044 0.5980 0.0000 35128.3581 -53294.6226 307.7728 -88422.9807 -53112.9786 307.8978 -12169.9125 -36.9812 457063.6130 -6.4960 -6.1836 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 -9.59326 -13.9513 5.14956 0 0 -198.905 PRESSURE: 80100 -11547.9 147.176 -213.82 147.176 -11196.9 123.224 -210.138 120.569 -13055.9 GPRESSURE: 80100 853.649 324.814 30.9982 83.3886 1082.62 -2.47279 -145.661 -122.981 -1049.92 PRESSAVG: 80100 420.619 -134.164 62.5796 -134.164 676.757 -60.3861 69.977 -61.3274 -1069.02 GPRESSAVG: 80100 422.838 -138.607 60.3978 -134.38 679.148 -39.2495 82.6703 -64.8792 -1065.3 ENERGY: 80100 6529.3086 12230.7244 5022.6848 243.0756 -113879.5226 1548.6373 0.3462 0.0000 34949.5507 -53355.1949 306.2062 -88304.7456 -53172.9035 308.5547 -11933.5746 295.4491 456185.3471 9.4528 12.2282 SMD 80200 -9.74299 -14.0301 5.11879 0 0 -188.563 PRESSURE: 80200 -12219.8 -282.925 190.023 -282.925 -12367.2 -213.465 195.58 -215.618 -13973.2 GPRESSURE: 80200 362.063 -60.4737 277.41 -24.3323 174.977 -273.425 77.0109 -283.004 -1738.53 PRESSAVG: 80200 492.12 -121.348 104.253 -121.348 662.362 -69.6929 107.885 -70.3682 -1149.23 GPRESSAVG: 80200 492.33 -132.182 100.287 -126.62 657.357 -67.5888 97.8094 -69.0807 -1149.27 ENERGY: 80200 6547.2157 12204.8968 5053.5833 262.9248 -113863.1227 1305.2003 0.2879 0.0000 35136.5813 -53352.4326 307.8449 -88489.0139 -53171.2392 308.5984 -12853.4158 -400.4974 455783.0661 1.7517 0.1382 LDB: ============= START OF LOAD BALANCING ============== 1836.26 LDB: ============== END OF LOAD BALANCING =============== 1836.26 SMD 80300 -9.99174 -14.0545 5.34737 0 0 -268.316 PRESSURE: 80300 -11728.8 -469.793 557.204 -469.793 -11023.4 -370.364 567.439 -374.494 -12838.3 GPRESSURE: 80300 953.963 -220.919 367.74 -29.87 1296.37 -433.029 393.178 -326.556 -671.113 PRESSAVG: 80300 477.177 -123.042 155.506 -123.042 639.537 -84.2488 164.164 -85.8205 -1132.22 GPRESSAVG: 80300 483.667 -126.902 151.622 -116.158 630.289 -103.422 160.812 -78.8235 -1129.79 ENERGY: 80300 6351.5699 12102.9342 5059.7273 258.6324 -113976.6519 1542.6679 0.5129 0.0000 35284.8030 -53375.8044 309.1435 -88660.6074 -53190.3368 308.5109 -11863.5104 526.4078 454705.8454 -5.1678 -5.2793 LDB: ============= START OF LOAD BALANCING ============== 1838.53 LDB: TIME 1838.53 LOAD: AVG 1.55979 MAX 1.61447 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28194 LDB: TIME 1838.53 LOAD: AVG 1.55979 MAX 1.61447 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28194 LDB: ============== END OF LOAD BALANCING =============== 1838.53 SMD 80400 -10.2653 -13.9826 4.92183 0 0 -120.833 PRESSURE: 80400 -12043.3 -507.385 169.4 -507.385 -11867.6 -19.7643 174.533 -21.522 -13158.5 GPRESSURE: 80400 160.467 -260.917 153.559 -172.878 196.336 -11.5439 61.3016 -85.6859 -1300.41 PRESSAVG: 80400 517.112 -231.105 98.774 -231.105 626.407 -27.7793 104.675 -27.817 -1045.22 GPRESSAVG: 80400 507.881 -221.264 110.198 -242.536 633.156 -19.5342 108.872 -35.0765 -1053.98 ENERGY: 80400 6436.3564 12269.8045 5105.2640 266.9858 -113606.4445 1121.3930 0.3384 0.0000 35128.4276 -53277.8749 307.7734 -88406.3025 -53091.3881 308.6099 -12356.4610 -314.5353 455829.8695 32.7675 29.0200 SMD 80500 -10.1101 -14.3071 5.02938 0 0 -158.543 PRESSURE: 80500 -11653.9 -375.25 -126.063 -375.25 -11539.8 -109.115 -116.774 -111.253 -12946 GPRESSURE: 80500 505.841 -309.504 -169.18 -388.795 636.079 -42.6975 -190.303 -165.654 -864.332 PRESSAVG: 80500 437.36 -249.632 200.189 -249.632 572.124 -173.326 208.401 -173.194 -981.928 GPRESSAVG: 80500 433.146 -255.138 190.837 -241.718 569.612 -170.186 199.338 -167.825 -972.697 ENERGY: 80500 6475.7047 12242.7923 5055.9680 253.7515 -113641.7148 1290.7255 0.6220 0.0000 34996.3787 -53325.7722 306.6165 -88322.1508 -53137.0330 308.1177 -12046.5358 92.5294 456268.2053 9.1852 10.0202 SMD 80600 -9.82499 -14.1215 5.06562 0 0 -171.48 PRESSURE: 80600 -11747.8 -83.0398 189.982 -83.0398 -11441.7 -12.0421 192.867 -12.4458 -13399.1 GPRESSURE: 80600 472.511 -184.132 165.064 -353.239 581.219 18.3717 -179.265 -116.127 -1392.82 PRESSAVG: 80600 507.609 -202.875 65.4701 -202.875 604.262 -64.0984 70.9845 -67.8291 -974.994 GPRESSAVG: 80600 517.394 -194.906 61.3858 -207.63 607.164 -70.6946 81.0923 -78.7659 -978.678 ENERGY: 80600 6389.6608 12257.1935 5070.0629 237.4461 -113843.4094 1329.4873 0.6607 0.0000 35191.5825 -53367.3156 308.3268 -88558.8981 -53179.2559 308.3303 -12196.2013 -113.0293 455130.7627 45.6257 48.6266 SMD 80700 -9.9087 -13.7622 5.39423 0 0 -285.986 PRESSURE: 80700 -11793 -45.9617 9.72286 -45.9617 -12031 -155.014 13.2137 -165.005 -12887.9 GPRESSURE: 80700 293.34 45.8673 141.483 19.292 284.266 144.199 162.887 10.4633 -951.098 PRESSAVG: 80700 550.384 -180.832 79.4457 -180.832 454.301 -38.5659 81.7893 -43.4285 -1018.21 GPRESSAVG: 80700 546.601 -190.277 104.016 -183.094 456.796 -34.1633 73.2092 -37.2346 -1020.21 ENERGY: 80700 6373.0585 12204.5450 5103.7027 241.1439 -113398.5499 1106.4134 0.8514 0.0000 34979.2617 -53389.5734 306.4665 -88368.8350 -53205.7694 307.9225 -12237.3241 -124.4973 456441.5980 -4.5090 -5.6035 SMD 80800 -9.55349 -13.9515 5.60102 0 0 -358.171 PRESSURE: 80800 -11391.9 -127.276 335.489 -127.276 -11457.1 -309.492 341.947 -320.856 -12713.7 GPRESSURE: 80800 573.059 -121.348 115.843 -37.5487 668.402 -120.245 258.082 -185.708 -511.324 PRESSAVG: 80800 581.661 -99.0977 41.5093 -99.0977 404.369 30.6527 46.5053 20.2275 -974.534 GPRESSAVG: 80800 577.688 -98.9389 23.1756 -97.3224 405.321 35.9757 50.2425 22.3791 -967.711 ENERGY: 80800 6327.1023 12258.5740 5121.4288 230.7828 -113705.3663 1361.9093 0.8898 0.0000 34932.4713 -53472.2081 306.0566 -88404.6794 -53287.0207 306.8336 -11854.2352 243.3791 455569.6761 3.8323 5.0994 SMD 80900 -9.35922 -13.6177 5.27064 0 0 -243.747 PRESSURE: 80900 -11261.2 -282.697 85.2812 -282.697 -11495.8 -3.47384 85.1886 -7.64133 -12419.7 GPRESSURE: 80900 978.825 -341.474 -98.2977 -362.022 773.093 -18.8221 83.6537 -11.3378 -378.468 PRESSAVG: 80900 515.881 -109.975 60.3084 -109.975 368.637 -122.495 65.2277 -127.227 -1014.28 GPRESSAVG: 80900 515.472 -108.096 59.2222 -109.191 374.799 -134.188 65.5906 -130.682 -1006.29 ENERGY: 80900 6207.8430 12301.4175 5134.1854 254.4108 -113898.1993 1402.2650 0.3547 0.0000 35119.2839 -53478.4389 307.6933 -88597.7228 -53285.1229 307.3660 -11725.5483 457.8168 455677.5927 -43.2542 -38.6711 SMD 81000 -9.06363 -13.2948 4.99447 0 0 -148.152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 81000 -12091 13.1327 246.787 13.1327 -11938.4 -221.503 252.85 -221.559 -12870.1 GPRESSURE: 81000 527.722 -15.6885 13.3968 -4.52177 558.433 -195.629 274.994 -287.009 -750.65 PRESSAVG: 81000 391.513 -112.427 128.611 -112.427 433.28 35.9887 133.931 32.3227 -963.436 GPRESSAVG: 81000 397.111 -113.279 131.197 -110.804 426.055 37.5516 134.019 26.6116 -968.354 TIMING: 81000 CPU: 1845.83, 0.0227685/step Wall: 1845.83, 0.0227685/step, 37.4352 hours remaining, 175.324219 MB of memory 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 6353.3581 12279.7498 5115.0584 269.3930 -114238.3398 1553.0262 0.4878 0.0000 35189.4326 -53477.8338 308.3079 -88667.2664 -53288.9380 308.3151 -12299.8318 111.8351 455294.7686 -46.2144 -48.3956 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 -8.89 -13.1596 5.17399 0 0 -210.865 PRESSURE: 81100 -11923.5 71.7161 384.151 71.7161 -12206.3 73.8477 390.748 75.527 -13130.1 GPRESSURE: 81100 530.833 -22.6368 349.864 2.7405 379.181 19.1741 312.354 209.808 -997.181 PRESSAVG: 81100 466.943 -149.491 109.092 -149.491 510.253 47.6924 116.658 52.2549 -912.305 GPRESSAVG: 81100 468.58 -143.722 121.652 -140.961 507.673 53.3096 105.635 58.6733 -916.848 ENERGY: 81100 6356.9682 12227.0561 5116.6586 246.3494 -113983.5568 1397.4832 0.3986 0.0000 35241.5859 -53397.0568 308.7649 -88638.6427 -53214.9271 308.6256 -12419.9661 -29.0556 456200.6925 21.6304 19.8016 SMD 81200 -9.32605 -12.9601 5.16705 0 0 -208.8 PRESSURE: 81200 -12514.8 -93.8184 384.588 -93.8184 -11888.7 -189.223 383.96 -190.615 -13323.6 GPRESSURE: 81200 -69.5088 -74.3524 434.651 -199.614 625.31 -141.061 578.197 -113.257 -1201.5 PRESSAVG: 81200 423.123 -63.5923 106.488 -63.5923 620.526 72.5984 109.184 72.9727 -979.034 GPRESSAVG: 81200 420.448 -64.221 94.3014 -67.21 625.721 78.2951 121.196 71.0474 -982.884 ENERGY: 81200 6321.6071 12172.8639 5075.8235 253.5288 -113752.7605 1457.9187 0.4365 0.0000 35059.7490 -53410.8331 307.1717 -88470.5821 -53223.9006 308.1999 -12575.7123 -215.2344 456608.0496 21.5381 21.0951 SMD 81300 -9.69692 -13.1277 5.18795 0 0 -216.41 PRESSURE: 81300 -11552.6 -210.124 -141.986 -210.124 -11412.3 -125.337 -138.593 -124.857 -13072.5 GPRESSURE: 81300 769.319 -37.5244 40.8168 -168.06 1028.01 -158.858 -156.776 -75.4707 -700.518 PRESSAVG: 81300 427.491 -28.1936 19.4214 -28.1936 572.296 -36.2105 21.3987 -38.9154 -977.419 GPRESSAVG: 81300 431.48 -30.446 17.7418 -30.2486 556.538 -41.6544 12.1654 -38.378 -973.568 ENERGY: 81300 6384.5511 12272.2291 5066.8500 252.3154 -113721.0620 1273.1738 0.0768 0.0000 35116.8899 -53354.9758 307.6723 -88471.8658 -53164.9260 308.0668 -12012.4656 365.6039 456481.0625 7.4559 4.8165 SMD 81400 -9.84555 -13.8636 5.20605 0 0 -223.044 PRESSURE: 81400 -11771.5 -449.196 14.098 -449.196 -11096 307.931 30.2512 313.197 -13021.3 GPRESSURE: 81400 453.222 -223.692 55.5886 -235.998 988.174 176.868 -126.758 124.298 -790.671 PRESSAVG: 81400 481.772 -32.7021 36.7777 -32.7021 575.264 -96.1818 46.0752 -92.4883 -1026.28 GPRESSAVG: 81400 469.258 -38.7477 39.254 -33.6086 590.413 -95.0131 50.9004 -88.828 -1035.29 ENERGY: 81400 6288.2773 12306.4844 5059.9396 238.3543 -113649.0655 1352.7778 1.4814 0.0000 35199.7896 -53201.9611 308.3987 -88401.7507 -53018.7204 309.1395 -11962.9685 216.9084 456557.6887 10.2514 8.1282 SMD 81500 -9.91813 -14.3009 4.91441 0 0 -122.077 PRESSURE: 81500 -11706.3 -462.4 110.194 -462.4 -11707.8 124.768 136.366 124.925 -13032.8 GPRESSURE: 81500 570.354 -244.562 76.6329 -205.108 279.959 -118.245 82.9499 67.5602 -1171.47 PRESSAVG: 81500 548.204 -93.4368 84.8139 -93.4368 558.941 -26.8416 107.043 -24.9238 -1200.4 GPRESSAVG: 81500 553.403 -90.7768 79.7947 -100.393 547.123 -33.6333 105.898 -29.4856 -1198.12 ENERGY: 81500 6379.5034 12133.1038 5124.3677 262.1371 -113424.7615 1127.4455 3.0725 0.0000 35170.8109 -53224.3205 308.1448 -88395.1315 -53042.4554 308.4732 -12148.9791 -107.0518 456978.4627 -31.0855 -32.5306 SMD 81600 -10.1874 -14.1858 5.20445 0 0 -223.185 PRESSURE: 81600 -11326.1 -129.693 200.883 -129.693 -11532.5 -401.982 212.242 -398.659 -13520.4 GPRESSURE: 81600 726.068 26.8673 139.266 -116.975 325.066 -425.461 87.3713 -140.352 -1473.06 PRESSAVG: 81600 511.107 -80.5945 152.47 -80.5945 549.94 -101.151 169.131 -98.2644 -989.02 GPRESSAVG: 81600 518.924 -80.9663 149.159 -73.7098 546.245 -95.6437 174.996 -89.5002 -982.854 ENERGY: 81600 6329.0970 12243.8467 5116.4262 262.7114 -113349.9265 1128.2782 1.8967 0.0000 34972.8186 -53294.8516 306.4101 -88267.6703 -53112.7645 308.2330 -12126.3149 -140.6425 457082.2984 24.0091 27.4382 SMD 81700 -10.2459 -14.2051 5.24347 0 0 -237.088 PRESSURE: 81700 -11672 167.11 -83.0741 167.11 -11503.8 -264.867 -70.7383 -260.754 -12761.5 GPRESSURE: 81700 785.623 -37.5368 125.592 161.363 611.048 -319.973 -49.3606 -95.4706 -800.229 PRESSAVG: 81700 445.856 -121.73 82.5298 -121.73 506.714 -66.3794 96.8987 -64.6017 -1015.35 GPRESSAVG: 81700 445.226 -123.36 97.0605 -119.7 518.197 -59.8606 98.1821 -63.4314 -1018 ENERGY: 81700 6361.8022 12066.5140 5089.5022 241.7257 -113861.9283 1464.0828 1.5043 0.0000 35321.7320 -53315.0652 309.4670 -88636.7972 -53132.5785 308.4112 -11979.1015 198.8140 456228.8302 -20.9259 -18.1908 SMD 81800 -9.92478 -14.0062 5.1966 0 0 -221.153 PRESSURE: 81800 -12395.6 44.2089 193.383 44.2089 -11554.2 -115.252 203.205 -115.058 -12993.8 GPRESSURE: 81800 -22.0446 -152.695 207.478 -92.2747 375.323 -31.6873 227.661 -163.638 -1134.96 PRESSAVG: 81800 389.199 -34.9922 -24.387 -34.9922 528.548 -27.1872 -11.4865 -28.4316 -861.413 GPRESSAVG: 81800 386.652 -30.0717 -30.3175 -38.6452 524.193 -32.926 -6.72923 -27.7919 -858.975 ENERGY: 81800 6330.8829 12154.9115 5100.8380 243.5461 -113429.9414 980.9148 0.8587 0.0000 35234.4579 -53383.5314 308.7024 -88617.9893 -53194.8773 308.5381 -12314.5428 -260.5619 457772.2051 18.7778 17.2902 SMD 81900 -9.77129 -13.5305 5.22859 0 0 -232.613 PRESSURE: 81900 -11612.9 3.75358 429.783 3.75358 -11374 -259.508 441.5 -256.847 -12567.3 GPRESSURE: 81900 657.405 54.1025 259.031 18.4077 873.721 -179.34 422.556 -235.204 -506.521 PRESSAVG: 81900 402.712 -95.3249 -59.4674 -95.3249 422.752 -95.8447 -50.3657 -97.3349 -896.408 GPRESSAVG: 81900 406.974 -106.995 -54.294 -95.2854 425.068 -90.3356 -53.425 -101.664 -893.773 ENERGY: 81900 6249.2146 12173.4926 5040.9487 254.0097 -113675.6041 1362.8622 1.0212 0.0000 35172.2648 -53421.7903 308.1575 -88594.0551 -53243.7221 307.9789 -11851.4004 341.5350 456898.3021 -23.6480 -20.5770 SMD 82000 -9.55046 -13.2669 5.26426 0 0 -245.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 82000 -11675.3 -31.3549 -84.0868 -31.3549 -11680.3 -114.503 -72.3719 -117.88 -13182 GPRESSURE: 82000 598.252 -34.9778 -122.647 -137.208 785.256 -193.657 79.3723 -139.719 -1100.77 PRESSAVG: 82000 532.437 -73.747 112.251 -73.747 529.32 -31.2092 123.435 -30.8775 -1042.18 GPRESSAVG: 82000 519.823 -64.2573 109.615 -80.3519 528.746 -30.2233 119.375 -34.6696 -1042.52 TIMING: 82000 CPU: 1868.57, 0.0227402/step Wall: 1868.57, 0.0227402/step, 37.3824 hours remaining, 175.324219 MB of memory 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 6260.3090 12217.6590 5010.9951 250.3497 -113962.3303 1383.4477 0.7314 0.0000 35374.5889 -53464.2495 309.9301 -88838.8384 -53279.5735 308.5927 -12179.2090 94.2467 457369.4843 6.5271 2.0152 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 -9.77781 -13.55 5.12436 0 0 -197.098 PRESSURE: 82100 -12188.4 34.9275 -341.399 34.9275 -12176.3 274.543 -330.097 269.227 -12856.4 GPRESSURE: 82100 383.337 -28.9731 -138.358 107.273 262.843 201.926 -124.206 -81.4843 -776.696 PRESSAVG: 82100 490.957 -132.447 28.6008 -132.447 466.903 -75.9703 39.9568 -79.8866 -967.015 GPRESSAVG: 82100 492.897 -133.598 38.3646 -118.189 466.177 -74.5679 31.756 -76.0858 -967.638 ENERGY: 82100 6335.9520 12180.3639 5084.0680 251.6982 -113667.0851 1285.8906 0.8575 0.0000 35067.2664 -53460.9885 307.2376 -88528.2549 -53280.2454 308.1155 -12407.0461 -43.5054 457573.5236 -3.0517 -2.8547 SMD 82200 -10.24 -13.9515 5.28754 0 0 -254.133 PRESSURE: 82200 -12108.5 -199.83 -22.5134 -199.83 -11745.2 216.23 -12.1221 226.514 -13163.9 GPRESSURE: 82200 196.11 -215.004 -3.31416 -71.1523 652.823 -45.8083 -110.823 -201.932 -1014.78 PRESSAVG: 82200 458.707 -97.0605 -57.0719 -97.0605 469.936 -42.01 -45.3188 -41.9333 -926.93 GPRESSAVG: 82200 456.311 -98.7837 -70.0238 -105.427 467.767 -46.5956 -24.2812 -58.98 -931.725 ENERGY: 82200 6455.8311 12126.5175 5062.2349 265.6398 -113840.5995 1398.0797 0.5333 0.0000 35028.8706 -53502.8926 306.9012 -88531.7632 -53326.8133 307.1518 -12339.1831 -55.2829 456967.6153 0.5711 -2.5490 SMD 82300 -9.79195 -13.952 4.9457 0 0 -135.727 PRESSURE: 82300 -11679.7 -318.729 360.95 -318.729 -11832.1 -128.639 371.825 -131.496 -12948.1 GPRESSURE: 82300 300.182 -238.599 33.812 -56.4045 279.704 -154.725 63.3755 -199.84 -909.261 PRESSAVG: 82300 485.687 -185.606 46.6735 -185.606 517.562 4.17916 56.139 8.48824 -1009.87 GPRESSAVG: 82300 487.051 -181.565 38.8011 -189.088 509.451 10.8676 38.985 21.9827 -1006.15 ENERGY: 82300 6377.3169 12272.9553 5062.6402 240.8147 -113563.1048 1251.8007 0.5704 0.0000 34822.8590 -53534.1478 305.0962 -88357.0067 -53352.6997 307.1397 -12153.2905 -109.7914 456815.6920 -2.2081 -3.2165 SMD 82400 -9.89166 -14.5895 5.14094 0 0 -203.901 PRESSURE: 82400 -11494.3 113.482 52.184 113.482 -11893 -474.684 59.8339 -476.449 -13005.6 GPRESSURE: 82400 678.168 169.411 -25.0611 184.529 285.109 -234.371 86.1325 -284.871 -920.443 PRESSAVG: 82400 418.324 -151.005 64.4543 -151.005 547.335 11.0996 72.7606 10.8502 -944.656 GPRESSAVG: 82400 419.202 -150.421 60.8395 -146.993 558.316 4.55869 83.0392 15.8403 -951.264 ENERGY: 82400 6338.9004 12004.7208 5087.1259 239.8591 -113593.9177 1168.0885 0.3285 0.0000 35200.5506 -53554.3439 308.4053 -88754.8945 -53375.9032 307.4110 -12130.9242 14.2782 456363.1604 7.0010 8.7514 SMD 82500 -9.68644 -14.2378 5.39057 0 0 -290.966 PRESSURE: 82500 -11699.8 -219.532 160.409 -219.532 -11871.7 -96.9352 170.738 -95.0268 -13317.6 GPRESSURE: 82500 310.476 -89.8358 91.2047 -89.6597 150.348 -22.148 51.4603 52.0049 -1366.24 PRESSAVG: 82500 532.131 -30.9028 124.571 -30.9028 574.889 -122.556 132.637 -122.768 -1017.55 GPRESSAVG: 82500 534.131 -39.3214 134.968 -31.0783 569.957 -125.055 127.216 -121.224 -1005.96 ENERGY: 82500 6336.2122 12235.0796 5129.6570 247.9133 -113678.4929 1235.8071 0.3602 0.0000 35010.6061 -53482.8574 306.7412 -88493.4635 -53284.4782 307.0394 -12296.3954 -301.8050 456499.4648 29.8226 32.7089 SMD 82600 -9.68312 -13.9224 5.12637 0 0 -199.533 PRESSURE: 82600 -11591 -683.943 340.446 -683.943 -11519.2 -67.742 355.218 -64.6834 -13079.1 GPRESSURE: 82600 613.118 -263.05 257.756 -448.337 665.671 -43.9436 303.357 -109.699 -972.421 PRESSAVG: 82600 571.929 -99.5371 167.23 -99.5371 575.379 64.0418 178.638 62.8489 -1202.44 GPRESSAVG: 82600 571.256 -89.0226 172.497 -100.453 575.179 57.5851 177.593 65.448 -1200.95 ENERGY: 82600 6348.8151 12141.0152 5050.1448 238.3438 -113535.7526 1257.9051 0.9084 0.0000 35025.4485 -53473.1715 306.8712 -88498.6200 -53288.3187 307.2255 -12063.0768 102.1222 457016.7564 -18.3790 -18.1722 SMD 82700 -9.76362 -14.1643 5.13645 0 0 -203.383 PRESSURE: 82700 -11986.6 -188.502 319.97 -188.502 -11825.3 -150.086 332.151 -136.446 -14069.6 GPRESSURE: 82700 483.711 -178.108 255.487 -382.511 255.473 145.876 329.514 -6.94611 -1659.3 PRESSAVG: 82700 500.631 -158.827 132.752 -158.827 613.204 -117.147 144.239 -111.903 -1076.02 GPRESSAVG: 82700 506.88 -158.164 119.429 -160.989 620.767 -124.493 154.535 -120.304 -1076.96 ENERGY: 82700 6439.3758 12334.7968 5058.4138 237.5841 -113466.2302 1184.0968 0.7686 0.0000 34787.5734 -53423.6209 304.7871 -88211.1943 -53242.6605 307.1310 -12627.1817 -306.7039 456886.0271 12.6064 16.8963 SMD 82800 -9.70518 -14.053 5.32596 0 0 -269.566 PRESSURE: 82800 -11636.5 193.076 192.776 193.076 -11361.4 -519.386 203.438 -511.119 -13379.1 GPRESSURE: 82800 600.559 125.945 291.305 103.174 911.056 -319.882 40.0012 -204.261 -1043.19 PRESSAVG: 82800 487.398 -56.6691 208.186 -56.6691 658.351 -12.9289 219.501 -2.90024 -1122.06 GPRESSAVG: 82800 480.446 -61.6392 203.367 -53.981 650.287 -10.5245 203.806 0.5897 -1122.52 ENERGY: 82800 6298.3740 12331.2618 5118.9692 236.0283 -113555.7647 1275.6084 0.3957 0.0000 34900.6967 -53394.4306 305.7782 -88295.1273 -53208.4347 307.3245 -12125.6674 156.1417 456881.4437 7.8960 2.7361 SMD 82900 -9.33084 -13.3919 5.05292 0 0 -175.061 PRESSURE: 82900 -11927.4 -254.481 352.319 -254.481 -12030.5 -3.93773 365.559 0.671982 -13602.6 GPRESSURE: 82900 373.165 -278.095 184.082 -158.44 265.126 -77.7786 337.081 6.75139 -1405.73 PRESSAVG: 82900 535.391 -50.3038 188.063 -50.3038 606.555 -95.5536 202.59 -88.3318 -1233.75 GPRESSAVG: 82900 528.612 -50.7325 199.001 -47.2786 607.734 -89.4864 209.942 -91.1683 -1235.12 ENERGY: 82900 6411.4158 12318.1790 5036.1733 243.8315 -113560.2820 1142.4625 0.8677 0.0000 35062.7643 -53344.5879 307.1981 -88407.3522 -53165.3180 307.0848 -12520.1402 -255.8137 456373.8951 -30.6001 -32.9239 SMD 83000 -8.78953 -13.1979 4.7058 0 0 -54.8176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 83000 -11923.5 117.794 308.607 117.794 -12130.4 54.4533 316.359 48.184 -13525.9 GPRESSURE: 83000 456.282 -254.421 42.504 -1.42831 316.713 72.7195 80.8 -243.72 -1396.34 PRESSAVG: 83000 551.234 -70.0124 176.493 -70.0124 605.912 -97.3303 186.713 -100.107 -1099.52 GPRESSAVG: 83000 554.134 -76.5259 170.377 -68.0862 611.598 -104.379 187.806 -99.9497 -1098.43 TIMING: 83000 CPU: 1891.34, 0.0227705/step Wall: 1891.34, 0.0227705/step, 37.4259 hours remaining, 175.324219 MB of memory 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 6295.4503 12170.1989 5111.8037 253.2060 -113522.7845 1194.4516 0.7758 0.0000 35208.7219 -53288.1763 308.4769 -88496.8982 -53099.7086 308.3966 -12526.5912 -207.7808 456839.2902 19.2074 22.4354 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 -8.72621 -13.8356 4.76921 0 0 -77.1932 PRESSURE: 83100 -11495.1 -346.853 383.946 -346.853 -11673.5 -304.183 395.257 -306.946 -12915.4 GPRESSURE: 83100 675.659 -395.147 98.0659 -263.398 759.087 -200.852 226.584 -236.244 -651.417 PRESSAVG: 83100 488.559 -135.416 132.896 -135.416 604.015 -127.01 140.351 -131.032 -1115.63 GPRESSAVG: 83100 490.84 -128.149 134.389 -145.265 594.324 -110.889 132.763 -126.523 -1115.79 ENERGY: 83100 6279.5750 12222.7152 5051.9130 255.2374 -113753.2878 1427.6573 0.9170 0.0000 35239.8865 -53275.3864 308.7500 -88515.2729 -53083.9163 308.2279 -12028.0120 261.1097 456406.8727 -7.6855 -10.2079 SMD 83200 -9.33643 -14.2664 4.75263 0 0 -71.7815 PRESSURE: 83200 -12354.2 -32.0923 65.3129 -32.0923 -11782.7 -167.314 81.0285 -174.02 -13735.7 GPRESSURE: 83200 52.3529 -224.339 0.411216 -55.2171 484.395 -220.039 -0.64004 -131.453 -1588.47 PRESSAVG: 83200 465.989 -6.28402 160.275 -6.28402 633.113 -110.312 174.503 -117.084 -1072.37 GPRESSAVG: 83200 456.567 -7.84048 157.194 4.46485 639.002 -113.264 187.764 -120.223 -1077.24 ENERGY: 83200 6327.9243 12140.3594 5112.3984 259.5486 -113480.5888 1199.3083 1.1012 0.0000 35091.6117 -53348.3369 307.4509 -88439.9487 -53163.3709 307.9319 -12624.1869 -350.5730 457455.0178 8.9114 6.1103 SMD 83300 -10.088 -14.6669 4.99393 0 0 -155.958 PRESSURE: 83300 -11481.3 310.387 451.294 310.387 -11795.9 -391.234 464.083 -400.259 -13111.4 GPRESSURE: 83300 243.681 199.914 166.634 83.768 330.828 -204.129 269.446 -296.144 -1052.23 PRESSAVG: 83300 534.466 69.941 181.578 69.941 549.474 -35.1945 196.725 -43.7284 -1085.16 GPRESSAVG: 83300 542.23 64.4868 184.53 66.0036 548.263 -41.8216 185.326 -36.2027 -1090.59 ENERGY: 83300 6337.7082 12159.9024 5070.6995 271.5513 -113530.7054 1380.4303 1.4009 0.0000 35074.8174 -53234.1953 307.3037 -88309.0127 -53053.7366 307.6802 -12129.5228 -159.2409 456895.1628 -0.4056 -0.0309 SMD 83400 -10.2716 -14.8606 4.8618 0 0 -110.401 PRESSURE: 83400 -11304.5 172.776 671.282 172.776 -11414.6 -462.86 681.399 -467.063 -12807.9 GPRESSURE: 83400 782.353 56.9602 470.565 178.484 919.537 -403.033 429.377 -348.617 -625.533 PRESSAVG: 83400 512.181 -15.984 183.579 -15.984 579.22 -9.5346 192.757 -16.6126 -1094.62 GPRESSAVG: 83400 510.429 -13.25 200.286 -22.3401 578.644 -11.9842 197.129 -30.9531 -1087.96 ENERGY: 83400 6346.6586 12208.9254 5105.2929 246.7691 -113520.5299 1457.1419 1.8477 0.0000 34897.3799 -53256.5143 305.7491 -88153.8942 -53078.1820 307.6110 -11842.3195 358.7857 455909.2833 -1.0728 0.3707 SMD 83500 -10.1718 -15.0754 4.92257 0 0 -131.86 PRESSURE: 83500 -11648.9 276.034 356.486 276.034 -11956.6 -235.37 364.082 -230.258 -13207.2 GPRESSURE: 83500 360.336 229.719 328.52 65.1005 343.694 -110.833 371.378 40.3901 -1192.38 PRESSAVG: 83500 485.885 96.8216 299.23 96.8216 508.645 -102.496 306.361 -103.631 -977.337 GPRESSAVG: 83500 486.444 103.057 292.134 102.806 508.069 -88.4856 304.035 -94.0232 -977.037 ENERGY: 83500 6312.7096 12238.2401 5045.9261 246.1718 -113586.9483 1274.2643 0.7415 0.0000 35088.2838 -53380.6110 307.4217 -88468.8949 -53198.4684 307.0924 -12270.8860 -162.7838 456573.3435 5.7309 5.8255 SMD 83600 -10.2407 -14.2992 4.81344 0 0 -94.2975 PRESSURE: 83600 -11000.9 470.478 250.884 470.478 -11658.1 -90.8519 256.897 -92.6405 -12833.9 GPRESSURE: 83600 744.07 330.998 274.77 196.204 582.852 -99.8359 439.655 47.3306 -1083.03 PRESSAVG: 83600 521.136 24.899 150.745 24.899 589.915 -7.49899 159.086 -5.31148 -1038.84 GPRESSAVG: 83600 514.548 21.2321 151.929 29.7843 590.245 -10.198 159.845 -6.86668 -1039.83 ENERGY: 83600 6276.2062 12193.5348 5087.5040 243.2683 -113766.0553 1333.5582 0.5158 0.0000 35206.6919 -53424.7761 308.4591 -88631.4680 -53245.0638 307.5997 -11830.9844 81.2958 456271.5193 24.0710 21.6543 SMD 83700 -10.0573 -14.271 5.24093 0 0 -243.153 PRESSURE: 83700 -11374.8 399.349 409.396 399.349 -11503 213.803 420.453 200.775 -13020.2 GPRESSURE: 83700 601.62 49.5641 451.549 148.603 551.356 145.59 371.587 109.232 -1190.94 PRESSAVG: 83700 599.158 39.5971 139.927 39.5971 486.053 -119.185 149.325 -125.797 -1108.23 GPRESSAVG: 83700 617.989 32.5819 137.915 25.3633 487.901 -130.172 145.951 -125.208 -1116.88 ENERGY: 83700 6362.4113 12275.4468 5067.7203 251.9588 -113525.8270 1177.6491 1.0946 0.0000 35006.5609 -53382.9852 306.7057 -88389.5461 -53204.5033 307.7941 -11965.9843 -12.6562 456337.9880 -7.6738 -3.6646 SMD 83800 -9.7584 -14.5862 5.79679 0 0 -436.603 PRESSURE: 83800 -11800.7 -12.5221 444.797 -12.5221 -12679.8 -99.3159 459.813 -104.581 -13667.6 GPRESSURE: 83800 162.248 -279.04 351.633 -83.8606 -380.524 -72.0232 163.132 -98.0272 -1695.07 PRESSAVG: 83800 584.213 6.61862 184.888 6.61862 264.668 -34.7539 197.231 -47.3263 -1032.18 GPRESSAVG: 83800 572.54 15.0367 176.708 21.5915 277.639 -28.8343 208.733 -58.2806 -1023.1 ENERGY: 83800 6384.6697 12147.3011 5080.5567 249.1144 -113188.3343 844.4523 1.3097 0.0000 35165.8794 -53315.0511 308.1016 -88480.9305 -53135.0111 307.7928 -12716.0450 -637.7814 457808.8255 -61.1000 -57.6399 SMD 83900 -10.2286 -14.7036 5.2914 0 0 -261.379 PRESSURE: 83900 -10771.6 204.848 112.422 204.848 -11475.4 23.6916 125.529 17.2294 -12374.8 GPRESSURE: 83900 1200.64 41.3625 94.3331 42.277 941.769 43.1428 203.359 218.672 -487.99 PRESSAVG: 83900 718.145 -63.0993 139.615 -63.0993 410.352 -95.5391 151.148 -101.245 -1049.03 GPRESSAVG: 83900 727.682 -60.4689 143.093 -63.6431 403.286 -98.5856 149.733 -79.0695 -1051.76 ENERGY: 83900 6456.5110 12244.2880 5089.3540 229.5667 -113900.4214 1605.0749 1.9944 0.0000 35001.4012 -53272.2312 306.6605 -88273.6324 -53092.1203 308.8053 -11540.5915 551.4729 456656.6756 26.4881 26.4033 SMD 84000 -10.5173 -15.0021 4.66371 0 0 -43.6711 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 84000 -11086.3 -141.301 275.012 -141.301 -11995.5 96.1319 296.639 93.5518 -13397.2 GPRESSURE: 84000 622.363 -298.063 190.385 -259.211 457.884 93.5599 377.207 50.8934 -1213.96 PRESSAVG: 84000 656.592 -46.842 165.417 -46.842 418.758 -65.0885 184.051 -67.9155 -1090.64 GPRESSAVG: 84000 644.176 -53.018 166.753 -50.1983 421.379 -63.6003 181.207 -89.5439 -1092.04 TIMING: 84000 CPU: 1914.17, 0.0228323/step Wall: 1914.17, 0.0228323/step, 37.521 hours remaining, 175.324219 MB of memory 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 6305.1918 12199.7870 5053.0217 265.1684 -113540.5762 1244.2819 2.8362 0.0000 35191.9492 -53278.3400 308.3300 -88470.2892 -53096.6006 308.5275 -12159.6329 -44.5713 456532.0278 -5.0971 -8.8294 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 -10.3135 -14.9149 5.14601 0 0 -211.567 PRESSURE: 84100 -10794.3 68.9446 219.417 68.9446 -11535.9 18.1215 232.072 11.921 -12431.5 GPRESSURE: 84100 1269.63 -79.7812 232.276 -47.3401 817.554 -234.194 230.266 189.014 -225.849 PRESSAVG: 84100 515.898 36.1997 162.662 36.1997 330.108 -33.6347 182.971 -37.1499 -986.688 GPRESSAVG: 84100 530.828 34.1238 167.905 32.8123 332.429 -33.1784 177.473 -28.3901 -987.934 ENERGY: 84100 6212.1521 12339.4924 5054.0283 239.9571 -113489.5988 1357.6722 0.7523 0.0000 35017.3589 -53268.1856 306.8003 -88285.5445 -53081.4062 308.6138 -11587.2354 620.4436 455496.2706 -46.8943 -41.5592 SMD 84200 -9.95482 -15.0852 5.41641 0 0 -305.85 PRESSURE: 84200 -11884.2 196.177 167.366 196.177 -12138 225.467 181.801 205.992 -12957.8 GPRESSURE: 84200 101.597 109.75 108.672 130.804 348.632 -7.23955 241.608 31.6762 -1036.18 PRESSAVG: 84200 589.115 -19.1731 188.248 -19.1731 398.955 19.7636 202.86 3.9936 -953.05 GPRESSAVG: 84200 584.859 -18.7526 185.104 -6.32052 395.603 15.9113 204.234 5.35973 -949.134 ENERGY: 84200 6448.6054 12397.9266 5111.3269 251.9975 -113582.7760 1187.6726 2.5965 0.0000 34969.2061 -53213.4445 306.3784 -88182.6506 -53030.3153 308.6296 -12326.6749 -195.3175 456723.4476 11.6733 10.4429 LDB: ============= START OF LOAD BALANCING ============== 1927.47 LDB: ============== END OF LOAD BALANCING =============== 1927.47 SMD 84300 -10.4426 -14.8888 5.13376 0 0 -208.007 PRESSURE: 84300 -11811.1 255.441 165.034 255.441 -12105.3 -16.6857 182.72 -38.213 -12952.3 GPRESSURE: 84300 427.901 309.316 53.4105 187.209 359.814 -2.03928 63.2059 -118.191 -738.524 PRESSAVG: 84300 565.194 43.4769 101.215 43.4769 421.255 55.2548 115.387 35.684 -1017.12 GPRESSAVG: 84300 568.057 44.7514 99.2203 39.2657 417.159 55.9969 111.251 38.6608 -1024.06 ENERGY: 84300 6373.7081 12254.6688 5008.6199 234.1840 -113472.2613 1206.8896 3.0808 0.0000 35136.8192 -53254.2909 307.8470 -88391.1101 -53070.7937 308.3573 -12289.5643 16.3970 456208.2001 -10.2253 -12.9478 LDB: ============= START OF LOAD BALANCING ============== 1929.76 LDB: TIME 1929.76 LOAD: AVG 1.55273 MAX 1.61934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27324 LDB: TIME 1929.76 LOAD: AVG 1.55273 MAX 1.61934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27324 LDB: ============== END OF LOAD BALANCING =============== 1929.76 SMD 84400 -10.2007 -15.0037 4.97445 0 0 -153.011 PRESSURE: 84400 -11775.6 130.121 237.059 130.121 -11850.7 27.2347 253.731 6.91463 -12765.6 GPRESSURE: 84400 453.456 152.965 218.032 158.795 705.522 -80.7461 67.6337 -83.318 -742.404 PRESSAVG: 84400 607.733 69.5919 273.023 69.5919 409.914 -84.3327 290.024 -106.315 -923.407 GPRESSAVG: 84400 599.77 72.9503 280.259 57.3999 407.91 -88.054 289.419 -108.305 -918.113 ENERGY: 84400 6388.0555 12233.1242 5080.4936 233.9405 -113190.8082 960.7954 2.6747 0.0000 35007.5416 -53284.1826 306.7143 -88291.7242 -53102.4211 307.6785 -12130.6156 138.8581 455830.1047 31.4132 29.8556 SMD 84500 -10.064 -14.4406 5.0693 0 0 -186.308 PRESSURE: 84500 -11796.3 184.999 29.8976 184.999 -12088.6 -316.8 41.6663 -325.5 -13572.7 GPRESSURE: 84500 525.945 103.051 65.619 90.1053 194.902 -141.107 82.2654 -165.352 -1305.36 PRESSAVG: 84500 611.314 42.4311 117.171 42.4311 416.881 2.99725 127.338 -10.236 -993.124 GPRESSAVG: 84500 616.379 42.4574 110.601 46.2754 416.993 8.23156 135.436 -10.5047 -991.465 ENERGY: 84500 6426.3434 12293.5551 5054.3747 249.1684 -113529.4364 1075.9019 1.3769 0.0000 35153.0418 -53275.6742 307.9891 -88428.7160 -53083.6649 308.0180 -12485.8673 -194.8391 455778.6255 11.6900 13.9689 SMD 84600 -9.55587 -14.1913 5.31976 0 0 -273.662 PRESSURE: 84600 -11142.1 410.91 240.171 410.91 -12039 273.416 252.105 267.991 -13677.9 GPRESSURE: 84600 1193.91 251.62 100.712 222.754 475.752 28.731 296.811 131.038 -1224.65 PRESSAVG: 84600 702.916 157.037 181.655 157.037 431.714 -35.1764 194.359 -39.6059 -1086.57 GPRESSAVG: 84600 695.958 160.706 178.029 144.176 430.606 -34.1624 200.485 -40.2335 -1085.25 ENERGY: 84600 6329.6771 12224.2347 5108.6518 258.9673 -113269.2007 974.6903 1.3430 0.0000 35061.3517 -53310.2848 307.1858 -88371.6366 -53124.0597 308.2145 -12286.3053 148.3382 456408.7205 16.0205 13.7723 SMD 84700 -9.61603 -13.7732 5.13824 0 0 -210.954 PRESSURE: 84700 -12260.2 249.85 58.37 249.85 -12390.4 203.808 63.4077 186.525 -13554.4 GPRESSURE: 84700 4.21375 124.93 83.0866 212.008 -111.354 179.653 121.705 110.349 -1402.14 PRESSAVG: 84700 568.992 13.0281 266.808 13.0281 544.055 120.685 273.059 107.928 -1141.19 GPRESSAVG: 84700 565.936 7.35513 271.514 20.6888 537.854 129.705 261.186 112.14 -1144.27 ENERGY: 84700 6464.9947 12191.4459 5048.8597 241.3733 -113519.0854 1247.2956 1.9490 0.0000 35051.4393 -53271.7279 307.0989 -88323.1672 -53085.5781 307.4809 -12735.0131 -503.0930 456466.5656 -9.3822 -13.4950 SMD 84800 -9.59094 -13.4751 4.95098 0 0 -146.246 PRESSURE: 84800 -11285.6 35.9749 534.661 35.9749 -11680.5 284.138 543.881 269.395 -12605.7 GPRESSURE: 84800 614.795 88.2143 379.726 106.967 552.28 355.077 292.22 58.4152 -901.363 PRESSAVG: 84800 503.384 42.207 103.422 42.207 575.616 -39.5008 109.495 -54.6258 -1115.24 GPRESSAVG: 84800 499.331 51.7671 104.19 34.7887 582.986 -45.2049 116.271 -65.656 -1117.49 ENERGY: 84800 6328.3587 12233.7966 5115.8170 263.1025 -113669.5737 1349.3418 2.0755 0.0000 35067.3212 -53309.7606 307.2381 -88377.0817 -53124.5312 308.2975 -11857.2538 88.5706 455686.4295 -12.0815 -11.7244 SMD 84900 -9.43014 -13.7315 5.25116 0 0 -250.876 PRESSURE: 84900 -11325.6 -194.079 180.493 -194.079 -11388.5 204.478 190.354 209.878 -12889.4 GPRESSURE: 84900 492.28 -152.374 56.4798 -93.0047 700.899 148.341 107.347 237.308 -1193.95 PRESSAVG: 84900 449.871 -29.9064 184.236 -29.9064 500.219 36.6665 192.482 32.313 -924.207 GPRESSAVG: 84900 457.006 -30.2613 181.788 -16.1405 503.021 26.3086 191.692 41.0678 -921.478 ENERGY: 84900 6311.0061 12425.5359 5032.7354 267.1438 -113442.1720 1227.0385 1.1438 0.0000 34863.1734 -53314.3951 305.4494 -88177.5685 -53136.6588 307.6497 -11867.8388 -0.2582 457107.3269 8.6277 12.8499 SMD 85000 -9.37999 -13.8517 5.23955 0 0 -247.189 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 85000 -11364 282.862 169.646 282.862 -11638.3 -99.7178 182.692 -107.445 -13299.1 GPRESSURE: 85000 751.816 304.59 -1.71132 232.956 734.868 21.3494 80.9468 -52.8075 -1286.68 PRESSAVG: 85000 533.591 1.98815 202.245 1.98815 503.433 -21.4411 214.156 -22.1609 -1078.57 GPRESSAVG: 85000 540.645 -13.9647 207.738 5.48009 508.803 -14.5545 212.195 -18.2976 -1073.39 TIMING: 85000 CPU: 1937.08, 0.0229113/step Wall: 1937.08, 0.0229113/step, 37.6446 hours remaining, 175.324219 MB of memory 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 6406.9233 12120.9419 5035.7578 257.7835 -113398.0339 1250.2798 1.5653 0.0000 35051.1726 -53273.6097 307.0966 -88324.7823 -53089.9476 308.1251 -12100.4381 66.6663 456627.2353 -13.8478 -7.9808 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 -9.24607 -13.895 4.95309 0 0 -148.021 PRESSURE: 85100 -11743.4 -44.5149 480.46 -44.5149 -11087.9 12.9967 487.515 6.1344 -12970.3 GPRESSURE: 85100 807.746 -54.6867 396.503 -148.392 1210.02 -45.9644 382.375 -120.634 -909.184 PRESSAVG: 85100 566.327 -25.438 74.946 -25.438 572.542 83.4903 84.7453 77.9579 -1172.83 GPRESSAVG: 85100 567.406 -15.9468 66.6885 -22.4385 561.757 94.4497 92.2359 74.228 -1176.73 ENERGY: 85100 6407.2820 12188.1163 5070.0232 243.9117 -113863.9904 1538.1111 1.5193 0.0000 35109.0945 -53305.9323 307.6041 -88415.0268 -53123.7388 308.3332 -11933.8338 369.5278 456252.9150 -11.3190 -15.8557 SMD 85200 -9.28016 -13.9146 5.25022 0 0 -251.591 PRESSURE: 85200 -11928.8 447.932 15.3043 447.932 -12021.6 302.408 24.2891 305.69 -13062 GPRESSURE: 85200 429.542 173.559 74.6674 179.692 559.051 188.313 116.106 54.5827 -891.438 PRESSAVG: 85200 507.309 31.9921 145.541 31.9921 597.155 27.546 154.544 23.6013 -1068.92 GPRESSAVG: 85200 498.237 30.044 143.245 18.5653 598.492 21.9284 161.426 15.9556 -1062.2 ENERGY: 85200 6426.2893 12207.8448 5053.7586 249.4933 -113227.8477 1079.9898 1.1050 0.0000 34856.8518 -53352.5151 305.3941 -88209.3669 -53166.8023 307.1141 -12337.4678 32.3852 457324.5687 11.8493 11.5113 SMD 85300 -9.67719 -13.925 5.35543 0 0 -288.488 PRESSURE: 85300 -11841.9 268.762 132.346 268.762 -11893 -264.786 140.066 -252.65 -14112.3 GPRESSURE: 85300 357.253 246.739 179.544 160.439 431.495 -170.077 157.888 18.3407 -1518.53 PRESSAVG: 85300 602.23 70.0245 96.5035 70.0245 557.117 -33.3503 105.553 -27.4165 -1107.01 GPRESSAVG: 85300 601.288 68.1656 104.804 68.2428 558.432 -37.1083 101.543 -17.4787 -1105.26 ENERGY: 85300 6474.7152 12209.1725 5047.1552 244.2835 -113516.6471 1150.2703 0.5493 0.0000 35063.4175 -53327.0837 307.2039 -88390.5012 -53144.4971 307.8476 -12615.7225 -243.2608 456246.6201 17.4461 18.1535 SMD 85400 -9.99561 -14.0169 5.08142 0 0 -193.643 PRESSURE: 85400 -11518.5 -11.7877 277.736 -11.7877 -11514.7 21.2177 285.375 34.3121 -12542.2 GPRESSURE: 85400 720.573 35.1373 113.707 84.1413 953.622 166.035 103.567 48.0708 -373.963 PRESSAVG: 85400 582.909 104.322 136.259 104.322 474.66 49.8074 143.468 60.1539 -1147.37 GPRESSAVG: 85400 587.219 105.485 140.87 115.179 477.651 53.2921 132.734 71.165 -1162.96 ENERGY: 85400 6343.9104 12145.7312 5109.3192 244.3977 -113785.5060 1376.2782 0.7101 0.0000 35318.2681 -53246.8910 309.4367 -88565.1591 -53064.1121 308.9394 -11858.4687 433.4108 456249.6422 -29.9328 -32.6969 SMD 85500 -10.2939 -14.3869 5.13047 0 0 -211.032 PRESSURE: 85500 -11875.7 -30.2148 178.747 -30.2148 -12138.9 -297.496 192.392 -298.038 -13651.5 GPRESSURE: 85500 312.584 -87.8043 197.858 -63.4017 34.8533 -166.61 111.065 -258.926 -1452.52 PRESSAVG: 85500 640.434 35.3143 -11.6983 35.3143 438.324 -0.424957 -1.53303 6.82673 -1022.81 GPRESSAVG: 85500 647.49 33.971 -19.9391 25.9004 435.942 -7.76869 -3.27724 -7.48127 -1024.51 ENERGY: 85500 6425.2371 12297.5041 5051.7315 221.2585 -113445.0620 1145.3868 0.7715 0.0000 35009.4534 -53293.7190 306.7311 -88303.1724 -53112.1267 308.3500 -12555.4129 -368.3601 457032.7420 18.6501 19.6423 SMD 85600 -10.1732 -14.6307 4.96914 0 0 -155.335 PRESSURE: 85600 -11598.4 175.036 123.149 175.036 -11627.8 -167.457 138.869 -170.988 -12970.9 GPRESSURE: 85600 654.414 -39.1466 -5.82211 65.0026 625.769 -7.82421 59.8749 -219.33 -1123.07 PRESSAVG: 85600 571.089 1.54013 68.8657 1.54013 583.239 -7.3581 85.8476 -8.32827 -1121.4 GPRESSAVG: 85600 569.064 11.2247 75.2947 3.53251 571.991 1.15613 88.8964 -16.4783 -1115 ENERGY: 85600 6356.2446 12212.7016 5118.7120 261.6374 -113922.7520 1423.2572 0.8334 0.0000 35217.5794 -53331.7863 308.5545 -88549.3658 -53149.9142 308.5935 -12065.7068 52.3711 455504.3449 10.9747 8.6853 SMD 85700 -10.4311 -14.6259 5.2436 0 0 -251.028 PRESSURE: 85700 -12289.7 14.4904 250.803 14.4904 -12088.5 243.925 271.303 247.417 -13119.3 GPRESSURE: 85700 230.049 -125.388 156.505 -133.798 200.533 13.234 110.325 119.965 -1326.72 PRESSAVG: 85700 609.662 64.0626 92.28 64.0626 535.782 -57.902 109.977 -56.0715 -1093.24 GPRESSAVG: 85700 610.902 49.5437 88.7545 70.15 544.578 -69.871 116.854 -50.1719 -1094.9 ENERGY: 85700 6416.0083 12227.9605 5097.7087 228.4302 -113698.2833 1096.4333 1.5746 0.0000 35222.3419 -53407.8258 308.5963 -88630.1677 -53215.7457 307.9625 -12499.1868 -298.7142 456502.2405 17.4022 20.1939 SMD 85800 -10.57 -14.6195 5.29316 0 0 -268.593 PRESSURE: 85800 -12102.2 125.401 98.7393 125.401 -12132.5 162.983 121.561 165.451 -12926.7 GPRESSURE: 85800 174.235 -72.7325 103.642 158.27 -130.437 138.671 244.715 2.29368 -983.099 PRESSAVG: 85800 572.756 23.9723 -13.8028 23.9723 403.678 -16.1988 7.03456 -16.9633 -1012.52 GPRESSAVG: 85800 568.322 33.4461 -16.0395 19.6594 410.454 -10.5638 10.8981 -24.907 -1011.49 ENERGY: 85800 6416.0191 12229.8430 5036.1676 245.5284 -113364.0937 972.7494 2.1901 0.0000 35072.2702 -53389.3260 307.2814 -88461.5961 -53206.2530 307.9754 -12387.1227 -313.1005 457837.9064 -12.0274 -10.9060 SMD 85900 -10.3792 -14.4911 5.3883 0 0 -301.989 PRESSURE: 85900 -11430.9 -13.839 -200.487 -13.839 -11171.6 -68.9304 -179.449 -63.4261 -12883.2 GPRESSURE: 85900 943.598 10.8282 25.3539 58.4833 871.045 -1.49197 -51.6927 -134.297 -679.79 PRESSAVG: 85900 551.565 24.0151 -45.2639 24.0151 457.786 -55.1486 -25.3128 -51.4842 -1068.94 GPRESSAVG: 85900 549.933 29.2853 -51.5777 23.2821 453.749 -55.5074 -28.762 -43.1264 -1062.55 ENERGY: 85900 6436.5942 12127.5241 4995.9155 220.3127 -113501.1113 1291.2901 2.2267 0.0000 35075.6068 -53351.6413 307.3107 -88427.2481 -53175.9793 307.8926 -11828.5888 378.2845 455266.0129 -19.8634 -19.6216 SMD 86000 -10.2339 -14.4791 5.03891 0 0 -180.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 86000 -11923.1 -179.969 -289.96 -179.969 -12113.6 20.2959 -279.101 22.1613 -13925.1 GPRESSURE: 86000 440.992 -80.7614 -186.064 -50.0749 171.506 19.8139 -40.8181 -76.8962 -1482.24 PRESSAVG: 86000 628.042 -65.5267 21.3825 -65.5267 521.523 -92.2154 37.8852 -88.7394 -1171.16 GPRESSAVG: 86000 633.513 -70.5156 32.9166 -65.5651 526.663 -86.0531 26.1718 -90.9766 -1170.7 TIMING: 86000 CPU: 1959.83, 0.0227532/step Wall: 1959.83, 0.0227532/step, 37.3785 hours remaining, 175.324219 MB of memory 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 6507.0714 12318.2603 5076.9997 255.1032 -113663.3916 1091.7878 1.6486 0.0000 35044.4527 -53368.0679 307.0377 -88412.5206 -53180.0664 308.2618 -12653.9561 -289.9128 455759.6306 -7.1977 -3.5074 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 -9.71671 -14.012 4.87287 0 0 -123.628 PRESSURE: 86100 -11998.2 5.13906 144.669 5.13906 -11601.9 211.241 149.664 211.523 -13488.2 GPRESSURE: 86100 527.945 9.42813 159.723 -70.0505 586.376 178.215 122.443 101.965 -1333.52 PRESSAVG: 86100 574.003 9.0156 -23.4458 9.0156 486.712 -97.0319 -14.3165 -96.5312 -1055.88 GPRESSAVG: 86100 583.1 3.89506 -24.9429 18.6878 489.433 -103.663 -11.3946 -94.8128 -1063.19 ENERGY: 86100 6423.0808 12298.5833 5105.1672 238.1522 -113936.8667 1385.2243 0.9084 0.0000 35083.9661 -53401.7845 307.3839 -88485.7506 -53217.7492 309.0906 -12362.7445 -73.0647 455663.2226 1.6127 3.1156 SMD 86200 -9.66935 -13.5836 5.28449 0 0 -266.97 PRESSURE: 86200 -12424.3 82.7302 57.7637 82.7302 -12101.6 153.471 67.8145 160.511 -13828.5 GPRESSURE: 86200 134.111 -31.1129 95.5344 97.8826 212.565 5.09941 18.2428 -41.1996 -1721.21 PRESSAVG: 86200 479.181 -75.7898 -7.61111 -75.7898 687.994 90.4557 -1.01007 95.3103 -1065.09 GPRESSAVG: 86200 473.914 -76.73 -9.53979 -85.2223 677.257 94.9562 -1.17073 90.7979 -1073.2 ENERGY: 86200 6354.1953 12314.1347 5112.1255 274.7272 -113844.6965 1167.7055 0.4986 0.0000 35163.5251 -53457.7846 308.0809 -88621.3097 -53268.4157 308.6725 -12784.7912 -458.1782 456701.5605 34.0296 25.9904 SMD 86300 -9.49747 -13.2905 5.12306 0 0 -211.238 PRESSURE: 86300 -12223.5 -436.781 35.4841 -436.781 -11848.4 -313.998 48.8788 -305.699 -13760.5 GPRESSURE: 86300 327.493 -400.231 54.1933 -228.72 544.527 -142.982 8.62439 -206.378 -1436.76 PRESSAVG: 86300 498.151 -52.7743 25.8339 -52.7743 562.089 -111.123 38.2846 -102.747 -1162.14 GPRESSAVG: 86300 491.125 -56.8547 24.4318 -48.3315 556.207 -108.781 39.5188 -86.3744 -1152.42 ENERGY: 86300 6433.3641 12242.0599 5126.9457 251.5896 -114039.1015 1355.0991 0.6950 0.0000 35168.7187 -53460.6293 308.1264 -88629.3481 -53274.0933 308.4961 -12610.8108 -188.2480 455748.0653 -33.9659 -35.0296 SMD 86400 -9.56559 -13.3124 5.01885 0 0 -175.381 PRESSURE: 86400 -11950.3 -209.051 -82.6369 -209.051 -11314.5 -197.316 -75.7679 -196.019 -13572.8 GPRESSURE: 86400 415.945 -57.0604 -132.931 100.517 750.992 -41.4812 -57.4159 80.8684 -1477.26 PRESSAVG: 86400 508.74 -98.8429 -12.8015 -98.8429 734.143 -181.549 -2.42584 -178.116 -1198.81 GPRESSAVG: 86400 513.617 -87.4674 -5.16723 -101.532 735.907 -179.953 -5.11955 -182.593 -1199.44 ENERGY: 86400 6370.6437 12219.6736 5090.4814 237.4973 -113647.2476 1169.5127 0.3639 0.0000 35077.2333 -53481.8417 307.3249 -88559.0750 -53295.1195 307.9306 -12279.2288 -103.4399 455939.8245 14.6903 16.6945 SMD 86500 -9.80824 -13.2988 4.95697 0 0 -154.232 PRESSURE: 86500 -10958.3 -204.548 -264.533 -204.548 -11368.9 -69.4561 -255.011 -70.8162 -13604.3 GPRESSURE: 86500 1204.62 -165.446 103.923 -286.025 694.848 41.8482 -197.027 38.1355 -1274.9 PRESSAVG: 86500 600.805 -107.796 73.9806 -107.796 576.249 -122.252 83.8722 -123.92 -1121.28 GPRESSAVG: 86500 595.623 -105.029 67.6024 -103.706 574.158 -126.817 97.7132 -121.867 -1116.69 ENERGY: 86500 6372.0621 12214.5445 5122.2036 258.0683 -114035.1186 1476.4307 0.4392 0.0000 35165.7023 -53425.6679 308.1000 -88591.3702 -53239.8473 308.2039 -11977.1795 208.1884 455853.9942 18.5917 17.6969 SMD 86600 -9.64478 -13.6614 5.22117 0 0 -246.36 PRESSURE: 86600 -11731.2 -293.497 -460.419 -293.497 -11649.2 -90.3627 -446.487 -91.6539 -13610.7 GPRESSURE: 86600 582.049 -167.784 -155.638 -259.893 478.194 -75.6405 -315.065 -50.7171 -1373.12 PRESSAVG: 86600 546.489 -98.1792 0.100462 -98.1792 494.779 -133.406 10.9454 -137.571 -1176.32 GPRESSAVG: 86600 546.842 -100.178 -0.17066 -108.384 509.096 -124.606 3.83921 -154.734 -1175.38 ENERGY: 86600 6369.0871 12234.7984 5103.5051 262.2037 -113670.4679 1107.2170 1.1652 0.0000 35153.8335 -53438.6578 307.9960 -88592.4913 -53258.8561 308.1213 -12330.3615 -104.2921 456797.8393 -45.0171 -39.8141 SMD 86700 -9.9069 -13.6743 5.14491 0 0 -220.216 PRESSURE: 86700 -11952.9 -417.523 -119.272 -417.523 -12053.4 97.8119 -99.9192 93.9956 -13474.5 GPRESSURE: 86700 644.837 -78.2944 58.9721 -277.077 430.076 82.6921 102.349 194.35 -1164.14 PRESSAVG: 86700 563.497 -148.093 76.8219 -148.093 583.57 -109.826 91.7587 -113.478 -1081.77 GPRESSAVG: 86700 565.087 -153.837 84.529 -142.264 579.137 -123.239 92.6687 -105.376 -1077.06 ENERGY: 86700 6416.0463 12253.9993 5129.8933 247.2133 -113878.5706 1275.5942 1.2823 0.0000 35184.9511 -53369.5907 308.2687 -88554.5419 -53181.1520 307.7662 -12493.6057 -29.7435 456058.8906 21.7671 22.3887 SMD 86800 -10.1764 -13.3175 5.52365 0 0 -352.136 PRESSURE: 86800 -11669.2 -40.4048 -321.608 -40.4048 -11506.9 77.3902 -304.076 78.4211 -13668.9 GPRESSURE: 86800 904.475 -195.131 -93.1693 -20.3278 763.897 -87.4591 -265.155 -146.251 -1320.54 PRESSAVG: 86800 556.191 -74.9776 76.7151 -74.9776 464.67 -22.1821 96.4707 -24.9581 -1108.81 GPRESSAVG: 86800 549.902 -69.6635 76.3399 -85.1853 472.571 -20.1972 95.177 -27.7585 -1114.93 ENERGY: 86800 6310.5208 12377.7831 5143.5475 256.7584 -113687.6569 1236.0431 0.9724 0.0000 34980.1250 -53381.9066 306.4741 -88362.0316 -53197.1853 308.0771 -12281.6723 115.9439 455296.3903 -29.3155 -30.8206 SMD 86900 -10.1489 -12.7962 5.50012 0 0 -344.31 PRESSURE: 86900 -12138 -25.298 268.331 -25.298 -12138.5 -199.183 285.304 -200.894 -13619 GPRESSURE: 86900 207.999 -351.807 199.466 -471.413 395.902 -28.4738 81.2485 -32.3267 -1423.22 PRESSAVG: 86900 596.772 -125.237 17.104 -125.237 487.014 -79.7241 36.995 -80.3688 -1037.64 GPRESSAVG: 86900 605.514 -122.785 9.71666 -114.599 475.071 -78.3497 32.8656 -79.8835 -1035.97 ENERGY: 86900 6395.8772 12269.0368 5096.5712 246.7646 -113551.6824 1154.0460 1.0846 0.0000 35037.4812 -53350.8209 306.9766 -88388.3021 -53164.8749 307.6900 -12631.8113 -273.1070 456261.1393 15.3813 14.8725 SMD 87000 -9.27994 -12.3713 5.35878 0 0 -295.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 87000 -11657 552.139 351.962 552.139 -12076 -278.737 360.275 -281.318 -13278.9 GPRESSURE: 87000 300.099 409.046 280.83 369.086 386.06 -417.004 172.612 -295.017 -1313.79 PRESSAVG: 87000 518.957 -5.14385 166.891 -5.14385 477.572 -18.8432 181.775 -22.2074 -911.471 GPRESSAVG: 87000 509.374 -9.86304 153.131 -6.65161 473.16 -23.9435 193.746 -12.4749 -911.277 TIMING: 87000 CPU: 1982.63, 0.022798/step Wall: 1982.63, 0.022798/step, 37.4457 hours remaining, 175.324219 MB of memory 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 6487.5296 12362.1136 5124.5588 236.8171 -113549.0523 1018.8710 0.6707 0.0000 35031.7947 -53286.6967 306.9268 -88318.4915 -53110.1735 308.0376 -12337.3197 -209.2116 455385.4907 28.3529 23.7524 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 -8.62063 -13.155 4.92025 0 0 -143.561 PRESSURE: 87100 -10963.5 86.7846 147.646 86.7846 -11698.8 43.608 156.927 42.3533 -13224.7 GPRESSURE: 87100 1026.95 -81.9176 -13.0673 -4.80616 692.339 -201.375 -58.4418 -141.531 -977.158 PRESSAVG: 87100 603.899 21.5395 74.1422 21.5395 500.37 -34.3264 81.7522 -35.0455 -1155.28 GPRESSAVG: 87100 609.255 37.6722 92.0223 23.161 504.396 -38.0226 66.933 -34.8289 -1161.63 ENERGY: 87100 6406.2886 12323.9987 5066.8425 230.2103 -113701.9713 1213.2434 0.9178 0.0000 35228.0366 -53232.4334 308.6461 -88460.4700 -53044.9202 308.4593 -11962.3250 247.3761 453936.1762 -17.0035 -15.9936 SMD 87200 -9.01006 -13.3986 5.24723 0 0 -257.498 PRESSURE: 87200 -11725.2 294.606 -16.3975 294.606 -11926.6 111.316 -11.159 126.792 -13127.5 GPRESSURE: 87200 542.218 127.18 -91.2889 407.731 331.173 -147.724 -170.801 -46.1192 -1253.57 PRESSAVG: 87200 631.312 77.5047 46.7137 77.5047 508.401 8.01481 54.2088 15.5932 -1180.48 GPRESSAVG: 87200 632.716 60.1419 41.2061 81.5487 506.88 15.5269 64.2106 13.8466 -1178.08 ENERGY: 87200 6323.0224 12199.9790 5110.6844 256.7276 -113751.8441 1291.4350 0.7061 0.0000 35253.2344 -53316.0552 308.8669 -88569.2896 -53130.0327 308.1999 -12259.7709 -126.7271 454799.7551 -13.5900 -12.8270 SMD 87300 -9.09115 -13.3415 5.80032 0 0 -449.988 PRESSURE: 87300 -11280.3 -104.307 321.856 -104.307 -11926.7 88.7834 333.139 100.362 -13410.4 GPRESSURE: 87300 481.902 187.85 101.383 109.313 316.94 -13.4756 119.689 92.3651 -1419.49 PRESSAVG: 87300 709.019 -2.21089 7.01799 -2.21089 555.841 -79.9325 16.7938 -60.7328 -1202.31 GPRESSAVG: 87300 709.262 3.82984 14.3694 -5.57809 561.62 -83.0226 20.4643 -56.5011 -1196.6 ENERGY: 87300 6462.9857 12176.4035 5109.9910 245.5811 -113653.8088 1323.7531 1.0086 0.0000 35036.1089 -53297.9766 306.9646 -88334.0856 -53117.2765 308.3410 -12205.7916 -206.8830 454909.3949 20.8496 24.7595 SMD 87400 -9.12582 -13.5064 5.61548 0 0 -386.123 PRESSURE: 87400 -11910 -78.9276 318.314 -78.9276 -11768 92.5575 331.295 103.556 -13015.8 GPRESSURE: 87400 255.433 196.003 173.417 58.5085 558.595 262.326 202.348 131.094 -969.147 PRESSAVG: 87400 503.234 29.9554 107.375 29.9554 545.473 -33.4346 118.935 -23.9539 -989.164 GPRESSAVG: 87400 517.646 27.1209 97.9297 31.6166 538.243 -23.6662 110.674 -25.4747 -991.504 ENERGY: 87400 6366.9635 12160.7708 5060.7617 233.8869 -113569.6612 1288.3422 0.8368 0.0000 35045.6916 -53412.4079 307.0486 -88458.0994 -53222.4237 307.5934 -12231.2592 -51.7062 455233.6264 19.8477 21.4617 SMD 87500 -9.12279 -13.7513 5.18512 0 0 -236.966 PRESSURE: 87500 -11445.5 73.0984 -255.406 73.0984 -11920.7 160.426 -242.868 180.586 -12406.3 GPRESSURE: 87500 792.759 -24.9135 -310.49 -22.3872 820.694 114.165 -134.394 200.875 -528.39 PRESSAVG: 87500 456.153 -40.2136 23.6479 -40.2136 530.39 -77.7348 35.8511 -62.1907 -1030.94 GPRESSAVG: 87500 455.989 -40.0927 27.8666 -44.7741 534.833 -85.0152 31.7002 -70.5339 -1029.28 ENERGY: 87500 6367.2498 12213.2613 5129.3263 254.6128 -113870.3583 1428.9653 1.9797 0.0000 34998.4984 -53476.4646 306.6351 -88474.9630 -53286.2707 306.8797 -11924.1488 361.6876 455184.2452 -14.7973 -12.8185 SMD 87600 -9.40288 -13.509 5.10346 0 0 -208.944 PRESSURE: 87600 -11760.3 -13.2182 -104.997 -13.2182 -11895.3 -29.979 -96.1468 -22.6757 -13437.7 GPRESSURE: 87600 578.175 -29.111 -180.481 -143.76 333.382 -104.934 1.48878 -71.4669 -1235.34 PRESSAVG: 87600 515.573 -8.02688 112.053 -8.02688 511.534 -27.3527 123.404 -12.8604 -1041.72 GPRESSAVG: 87600 505.052 -10.8823 116.691 -8.79649 511.641 -32.3554 134.883 -18.4624 -1037.59 ENERGY: 87600 6344.3980 12184.9058 5038.7691 256.9457 -113757.3476 1294.5229 2.0376 0.0000 35107.9305 -53527.8379 307.5939 -88635.7684 -53338.8217 307.4833 -12364.4199 -107.9270 454845.8633 -4.8717 -6.9656 SMD 87700 -9.54883 -13.5323 5.49748 0 0 -346.171 PRESSURE: 87700 -12016.1 -240.64 -2.01721 -240.64 -12036 27.3537 11.7068 44.205 -13575.3 GPRESSURE: 87700 514.196 -334.399 152.525 -304.31 45.3357 32.6292 58.9985 53.0683 -1236.58 PRESSAVG: 87700 601.652 -11.7107 68.9179 -11.7107 457.874 -12.4201 79.5209 0.662978 -1088.02 GPRESSAVG: 87700 602.41 2.13537 66.441 -26.4906 460.517 -8.95852 74.0182 9.19448 -1093.75 ENERGY: 87700 6364.2383 12262.4602 5064.5039 252.9531 -113673.6282 1197.7101 1.2897 0.0000 35065.5300 -53464.9430 307.2224 -88530.4730 -53281.4557 307.9190 -12542.4751 -225.6841 454682.9898 -9.4967 -10.2729 SMD 87800 -9.48441 -13.8633 5.18885 0 0 -239.304 PRESSURE: 87800 -11700.4 226.693 -432.632 226.693 -11961.2 88.9647 -416.523 103.775 -13800.6 GPRESSURE: 87800 601.84 87.6432 -197.537 91.609 335.875 -45.8285 -250.09 6.29589 -1459.42 PRESSAVG: 87800 628.113 -25.7288 39.7529 -25.7288 485.65 51.4658 58.1076 70.4543 -1150.09 GPRESSAVG: 87800 632.08 -40.6944 37.955 -16.5826 486.863 56.5505 61.4068 65.6185 -1154.26 ENERGY: 87800 6406.7789 12224.4365 5099.8297 240.3298 -113465.0566 1051.1592 1.4791 0.0000 34893.4234 -53547.6198 305.7145 -88441.0432 -53360.4135 307.1556 -12487.4015 -173.9021 454378.8973 -12.1092 -11.7727 SMD 87900 -9.72503 -13.4182 5.36509 0 0 -300.874 PRESSURE: 87900 -11660.5 -0.926877 -229.559 -0.926877 -11894.3 21.1554 -213.441 29.8131 -13371.8 GPRESSURE: 87900 750.265 -184.172 -9.97605 -232.416 455.167 -119.136 44.3353 84.0383 -1135.26 PRESSAVG: 87900 682.703 -58.9702 123.194 -58.9702 473.091 -60.6037 135.975 -47.7495 -1183.33 GPRESSAVG: 87900 674.699 -61.4248 125.505 -54.3755 469.281 -69.8332 134.988 -35.7864 -1180.03 ENERGY: 87900 6459.3240 12155.0357 5038.3167 242.9113 -114046.8512 1366.2927 1.2048 0.0000 35328.1489 -53455.6172 309.5233 -88783.7661 -53276.9934 308.6140 -12308.8649 23.3898 453272.3980 -9.1802 -12.0163 SMD 88000 -10.0093 -13.2586 5.44139 0 0 -327.731 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 88000 -12126.6 473.925 -326.169 473.925 -11510 226.043 -308.814 238.512 -13291.2 GPRESSURE: 88000 409.048 136.845 -119.329 119.329 664.257 98.7851 -55.4968 156.629 -1234.35 PRESSAVG: 88000 619.376 -21.8174 -53.5274 -21.8174 590.833 0.606325 -37.2589 10.8296 -1167.56 GPRESSAVG: 88000 622.502 -18.1715 -60.4238 -11.3523 588.574 8.89067 -30.1798 8.85306 -1172.11 TIMING: 88000 CPU: 2005.36, 0.0227333/step Wall: 2005.36, 0.0227333/step, 37.3331 hours remaining, 175.324219 MB of memory 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 6357.0743 12246.8332 5069.3277 243.4916 -113443.0134 1007.8541 1.2138 0.0000 35153.5301 -53363.6886 307.9934 -88517.2187 -53180.7020 308.2802 -12309.2664 -53.6805 455292.5154 14.2158 12.9887 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 -9.424 -13.3677 5.2371 0 0 -257.106 PRESSURE: 88100 -11651 86.9322 114.249 86.9322 -11376.5 55.8997 117.959 83.0058 -13359.4 GPRESSURE: 88100 633.933 27.6249 149.852 -123.185 788.113 -83.5521 164.286 -84.3816 -1412.32 PRESSAVG: 88100 518.457 -54.338 -3.17058 -54.338 532.256 65.8907 7.85417 86.1425 -1067.74 GPRESSAVG: 88100 512.749 -57.3686 -0.766444 -58.9774 540.259 65.0417 -7.738 77.0057 -1070.3 ENERGY: 88100 6462.3993 12228.8600 5007.8674 244.8757 -113514.8235 1099.4447 2.2477 0.0000 35127.5640 -53341.5647 307.7659 -88469.1287 -53160.0563 307.6471 -12128.9813 3.2421 454849.5374 -5.6749 -5.7649 SMD 88200 -9.2755 -13.1204 5.33984 0 0 -293.144 PRESSURE: 88200 -11850.4 118.571 371.008 118.571 -11690.3 188.208 373.771 208.936 -13698.5 GPRESSURE: 88200 398.288 191.703 337.48 21.5265 296.931 -20.1582 453.196 164.385 -1542.98 PRESSAVG: 88200 635.272 -65.329 18.9848 -65.329 565.989 44.2359 21.547 67.2785 -1124.84 GPRESSAVG: 88200 641.624 -61.3633 24.3243 -67.0394 561.286 33.1942 32.7647 75.7654 -1118.65 ENERGY: 88200 6498.0635 12387.8932 5050.1456 234.6405 -113361.8220 1001.8864 1.4108 0.0000 34912.5686 -53275.2134 305.8822 -88187.7821 -53095.0456 308.5039 -12413.0514 -282.5879 454614.0323 25.4740 28.0871 LDB: ============= START OF LOAD BALANCING ============== 2018.58 LDB: ============== END OF LOAD BALANCING =============== 2018.58 SMD 88300 -9.60681 -12.9919 5.21906 0 0 -251.536 PRESSURE: 88300 -11630.3 46.6371 125.658 46.6371 -11568.8 75.1621 134.163 98.6289 -13429.1 GPRESSURE: 88300 590.275 97.2336 180.244 22.2788 695.711 7.21507 326.21 122.049 -1335.88 PRESSAVG: 88300 673.505 116.101 32.0962 116.101 569.495 145.783 37.0056 168.032 -1166.16 GPRESSAVG: 88300 682.536 117.592 19.7166 108.548 569.332 155.758 36.2838 169.218 -1161.83 ENERGY: 88300 6393.5729 12226.5516 5092.7963 246.4517 -113282.9849 905.5405 1.5528 0.0000 35133.2595 -53283.2596 307.8158 -88416.5190 -53089.9425 308.3840 -12209.3842 -16.6313 454758.7016 25.6149 30.0141 LDB: ============= START OF LOAD BALANCING ============== 2020.84 LDB: TIME 2020.84 LOAD: AVG 1.55706 MAX 1.62135 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28024 LDB: TIME 2020.84 LOAD: AVG 1.55706 MAX 1.62135 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28024 LDB: ============== END OF LOAD BALANCING =============== 2020.84 SMD 88400 -9.98164 -13.5364 5.28557 0 0 -274.989 PRESSURE: 88400 -11185 240.461 -176.074 240.461 -11549.5 112.014 -161.218 126.425 -13127.6 GPRESSURE: 88400 842.666 277.721 161.11 231.225 1018.97 154.085 -221.056 -10.0659 -1190.21 PRESSAVG: 88400 629.445 26.5916 39.9771 26.5916 536.161 5.13216 48.5866 22.4987 -1179.27 GPRESSAVG: 88400 616.507 27.123 45.8426 31.0859 541.645 4.94749 48.0841 20.1066 -1180.37 ENERGY: 88400 6432.0797 12289.8564 5069.9517 247.3759 -113547.2471 1187.2916 1.5921 0.0000 35093.9286 -53225.1711 307.4712 -88319.0998 -53044.3449 307.9170 -11954.0438 223.8097 454458.3235 -4.5548 -7.4050 SMD 88500 -9.95628 -13.6797 5.11295 0 0 -215.369 PRESSURE: 88500 -12178.1 108.579 178.934 108.579 -12034.4 -217.666 192.852 -216.386 -13011.1 GPRESSURE: 88500 80.1922 86.9046 159.958 178.334 266.997 -372.188 201.599 -193.477 -1252.11 PRESSAVG: 88500 686.232 132.196 -31.9783 132.196 450.889 95.1809 -17.0931 101.701 -1142.23 GPRESSAVG: 88500 688.193 128.556 -29.3053 122.668 442.204 96.4635 -21.2469 97.722 -1145.26 ENERGY: 88500 6457.2742 12116.9510 5052.8818 246.9669 -113185.3955 955.4553 1.1846 0.0000 35119.3943 -53235.2873 307.6943 -88354.6816 -53051.5098 308.8334 -12407.8499 -301.6411 454997.0454 -1.7021 -4.9538 SMD 88600 -9.45039 -13.3516 5.02592 0 0 -185.48 PRESSURE: 88600 -11888.8 100.523 -91.1946 100.523 -12221.9 -61.0254 -76.9213 -47.7736 -13373.7 GPRESSURE: 88600 238.474 10.2766 17.6105 167.666 190.931 71.5252 -94.6048 87.9837 -1291.17 PRESSAVG: 88600 743.731 86.5556 -23.3023 86.5556 451.146 -41.5031 -10.7969 -32.5881 -1086.67 GPRESSAVG: 88600 745.663 92.3341 -21.8278 100.519 456.706 -53.2865 -5.31222 -27.7744 -1088.59 ENERGY: 88600 6414.3186 12225.3930 5031.8960 251.9280 -113263.5937 980.4511 1.4001 0.0000 35159.6017 -53198.6051 308.0466 -88358.2068 -53010.6625 307.8454 -12494.8114 -287.2549 454767.8371 36.0691 37.9262 SMD 88700 -9.52075 -13.3471 5.16691 0 0 -234.808 PRESSURE: 88700 -11494.7 529.825 150.48 529.825 -12278.9 58.9696 160.145 65.3949 -13022.3 GPRESSURE: 88700 631.439 145.722 83.196 299.138 220.386 90.0332 216.327 139.41 -838.86 PRESSAVG: 88700 616.473 103.209 51.134 103.209 461.955 40.467 61.9883 49.0967 -1017.17 GPRESSAVG: 88700 619.887 98.0596 59.656 94.2203 465.235 49.5634 42.253 47.253 -1016.24 ENERGY: 88700 6529.9577 12176.9450 5080.1343 283.4866 -113547.1614 1169.8850 0.9668 0.0000 35137.1642 -53168.6218 307.8500 -88305.7859 -52990.1702 308.0512 -12265.2563 4.3217 454234.9199 20.4203 22.9622 SMD 88800 -9.73818 -13.5947 5.3195 0 0 -288.164 PRESSURE: 88800 -11168.5 91.0183 77.4185 91.0183 -12015.4 -137.995 91.5415 -124.294 -13304.5 GPRESSURE: 88800 992.955 87.9587 -80.1935 145.599 719.963 12.8881 -137.436 128.455 -1143.65 PRESSAVG: 88800 607.884 222.748 71.0137 222.748 494.331 30.4704 83.3656 40.8015 -1154.23 GPRESSAVG: 88800 601.892 221.97 45.9629 239.33 492.574 27.9134 107.341 50.1995 -1154.06 ENERGY: 88800 6392.0246 12172.1744 5051.3194 255.2784 -113616.5666 1234.0989 1.7316 0.0000 35312.6818 -53197.2574 309.3878 -88509.9392 -53011.1639 309.1535 -12162.8004 189.7552 454715.4022 -17.3384 -19.8630 SMD 88900 -9.84218 -13.2584 4.99786 0 0 -176.776 PRESSURE: 88900 -11408.1 152.967 147.151 152.967 -12391.7 -136.889 156.442 -116.597 -13559.3 GPRESSURE: 88900 671.933 232.152 113.052 158.675 282.122 -28.4555 15.5647 -145.08 -1337.11 PRESSAVG: 88900 677.237 108.862 86.6939 108.862 368.161 -16.7301 97.9601 0.628078 -1090.61 GPRESSAVG: 88900 678.687 101.748 100.979 97.6802 361.719 -17.5906 91.1035 -9.01072 -1089.59 ENERGY: 88900 6383.5169 12156.9426 5098.3069 243.2504 -113797.6695 1431.1379 2.1507 0.0000 35208.1157 -53274.2484 308.4716 -88482.3641 -53081.8580 308.4366 -12453.0191 -127.6834 454891.0652 -15.0697 -16.3954 SMD 89000 -9.69546 -13.1413 5.20662 0 0 -249.643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 89000 -11101.8 266.288 241.823 266.288 -11887 -231.224 250.288 -219.752 -12947.4 GPRESSURE: 89000 839.225 190.504 241.323 243.163 477.746 -198.891 158.718 -205.946 -741.54 PRESSAVG: 89000 695.33 10.7737 -36.0848 10.7737 441.977 -78.527 -25.1149 -60.7254 -1148.3 GPRESSAVG: 89000 704.104 15.9753 -39.6637 4.81851 448.552 -71.9323 -22.7546 -59.6098 -1155.02 TIMING: 89000 CPU: 2028.16, 0.0227932/step Wall: 2028.16, 0.0227932/step, 37.4252 hours remaining, 175.324219 MB of memory 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 6339.3809 12303.3588 5004.8823 250.1023 -113575.2522 1169.2519 0.9344 0.0000 35224.0397 -53283.3020 308.6111 -88507.3417 -53097.7522 308.3246 -11978.7179 191.8105 455196.5986 -3.6637 -0.7879 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 -9.65612 -13.2152 5.25587 0 0 -267.102 PRESSURE: 89100 -11569.4 130.956 -61.5592 130.956 -11985.3 -81.7364 -53.0997 -74.6305 -12961.4 GPRESSURE: 89100 751.298 38.4368 -104.949 -77.0082 583.169 -86.3672 -101.015 42.2951 -884.863 PRESSAVG: 89100 584.296 3.95647 58.0977 3.95647 435.781 -107.315 66.2647 -100.214 -1051.99 GPRESSAVG: 89100 579.235 6.14582 66.6583 8.59479 436.278 -111.574 52.3258 -92.548 -1049.96 ENERGY: 89100 6416.2515 12185.8607 5016.1808 238.5885 -113821.7385 1432.1351 0.9391 0.0000 35234.8351 -53296.9477 308.7057 -88531.7828 -53120.9141 308.5007 -12172.0278 149.8680 455414.0239 -10.6378 -11.4817 SMD 89200 -10.0693 -12.5877 5.02943 0 0 -188.786 PRESSURE: 89200 -12023.2 54.9811 -248.715 54.9811 -11707.4 -199.64 -245.864 -193.724 -13224.6 GPRESSURE: 89200 186.545 -92.6964 125.47 -38.3395 724.469 -168.457 -57.8456 86.546 -1125.01 PRESSAVG: 89200 527.297 55.593 63.9581 55.593 574.692 -105.818 69.0027 -97.3207 -992.805 GPRESSAVG: 89200 518.326 64.4201 66.3274 51.2187 576.014 -97.1412 75.7915 -102.562 -983.163 ENERGY: 89200 6412.1729 12113.9263 5140.5720 246.4126 -113629.6651 1251.1692 0.3539 0.0000 35200.7368 -53264.3215 308.4070 -88465.0583 -53072.4085 308.4024 -12318.4044 -71.3305 455558.6072 36.3947 37.0587 SMD 89300 -10.0183 -13.0391 5.13392 0 0 -225.43 PRESSURE: 89300 -12148.5 74.676 -194.038 74.676 -12017.6 -131.34 -182.44 -121.644 -13497.7 GPRESSURE: 89300 172.684 44.866 -21.3136 45.0805 119.357 -92.0443 49.1323 -88.8155 -1572.78 PRESSAVG: 89300 599.391 40.6322 -14.9107 40.6322 525.044 -188.604 -9.3254 -179.337 -1088.88 GPRESSAVG: 89300 600.544 34.0854 -24.0407 40.3812 516.463 -198.768 -6.27138 -180.273 -1098.72 ENERGY: 89300 6390.9027 12225.8628 5087.2261 236.8045 -113665.6429 1204.8861 0.8306 0.0000 35195.7792 -53323.3509 308.3635 -88519.1301 -53141.8564 309.0462 -12554.6011 -426.9127 456457.2547 11.8505 6.0961 SMD 89400 -10.389 -13.3226 5.61826 0 0 -394.036 PRESSURE: 89400 -11332.7 -363.083 -18.2534 -363.083 -11415.2 -86.7276 -8.5655 -73.5581 -12673 GPRESSURE: 89400 1001.59 -203.725 -139.885 -230.463 853.352 -13.3944 27.2604 23.6041 -281.399 PRESSAVG: 89400 596.055 -16.477 140.529 -16.477 577.935 15.6363 152.813 25.524 -1137.68 GPRESSAVG: 89400 607.039 -9.48959 143.888 -10.963 582.714 16.8244 141.64 22.9294 -1137.54 ENERGY: 89400 6414.5158 12207.1225 5071.4766 244.2557 -113499.1675 1240.4936 0.5912 0.0000 35035.0404 -53285.6717 306.9552 -88320.7121 -53108.4001 308.4154 -11806.9714 524.5160 455818.9261 12.1018 17.4026 SMD 89500 -10.2225 -12.9216 5.35594 0 0 -303.256 PRESSURE: 89500 -12325.3 -221.372 616.575 -221.372 -12143.9 -294.354 629.241 -283.364 -13864.9 GPRESSURE: 89500 -54.6118 -198.224 482.449 -125.457 271.384 -173.326 304.123 -184.935 -1421.87 PRESSAVG: 89500 451.137 -20.7831 166.158 -20.7831 488.355 -95.8802 176.305 -82.8401 -920.089 GPRESSAVG: 89500 448.905 -27.0572 168.268 -17.3039 492.079 -86.2303 181.471 -82.4508 -913.247 ENERGY: 89500 6463.3645 12268.5737 5052.7929 249.5377 -113501.4681 1078.9091 1.0867 0.0000 35077.3440 -53309.8596 307.3259 -88387.2036 -53121.8540 308.3426 -12778.0278 -401.6997 456109.8437 6.4679 9.2459 SMD 89600 -9.52179 -12.9637 5.18554 0 0 -244.408 PRESSURE: 89600 -11335.1 -185.103 127.047 -185.103 -11812.8 -272.362 136.232 -255.138 -13072.3 GPRESSURE: 89600 508.229 -172.65 -1.73124 -119.244 658.051 -257.529 54.7133 -303.647 -868.905 PRESSAVG: 89600 577.024 -50.2497 161.2 -50.2497 483.117 -139.283 170.387 -126.537 -1093.98 GPRESSAVG: 89600 569.468 -53.0739 158.279 -55.2345 478.474 -137.804 177.762 -126.174 -1100.59 ENERGY: 89600 6384.5260 12191.8515 5034.2244 260.8296 -113516.7543 1151.8150 0.9731 0.0000 35155.5979 -53336.9368 308.0115 -88492.5347 -53154.7273 308.5300 -12073.3751 99.1250 456250.9947 -11.2792 -17.5497 SMD 89700 -9.21062 -12.9503 5.04076 0 0 -194.456 PRESSURE: 89700 -12107.6 23.3154 157.525 23.3154 -12245.9 -245.478 168.867 -234.834 -13681.9 GPRESSURE: 89700 177.578 117.172 99.7081 125.062 114.767 -211.452 247.137 -405.111 -1448.9 PRESSAVG: 89700 546.991 0.0115945 86.467 0.0115945 504.758 -109.315 95.6145 -95.6715 -1068.69 GPRESSAVG: 89700 549.721 4.71432 91.2355 1.35116 502.497 -120.365 87.4203 -95.4392 -1057.74 ENERGY: 89700 6548.4458 12206.6402 5049.7887 260.5242 -113656.4299 1184.6695 0.7829 0.0000 35150.0456 -53255.5332 307.9628 -88405.5787 -53066.6976 308.6334 -12678.4592 -385.5184 455704.0096 -5.6454 -1.8398 SMD 89800 -9.40749 -13.2357 5.27559 0 0 -276.383 PRESSURE: 89800 -11444.8 -235.274 445.531 -235.274 -11440.4 -160.27 462.55 -152.188 -13102 GPRESSURE: 89800 725.737 -231.323 436.756 -88.2546 819.482 -71.8288 372.784 -72.1505 -1029.87 PRESSAVG: 89800 543.759 13.6807 110.14 13.6807 598.221 -97.4237 125.006 -88.6774 -1099.77 GPRESSAVG: 89800 543.438 1.18086 107.722 22.8879 600.141 -102.46 132.988 -90.178 -1103.1 ENERGY: 89800 6439.7691 12173.0603 5080.0906 242.4299 -113565.1092 1190.7319 1.1388 0.0000 35169.0391 -53268.8494 308.1292 -88437.8885 -53082.7059 309.2091 -11995.7470 171.7843 455547.5109 14.0698 13.4921 SMD 89900 -9.55091 -13.2173 5.34495 0 0 -300.827 PRESSURE: 89900 -11715.9 76.2888 194.392 76.2888 -11561.3 -56.6162 202.481 -48.9553 -12751.6 GPRESSURE: 89900 551.17 161.184 88.1332 235.077 680.619 -73.4956 319.087 -95.1929 -715.025 PRESSAVG: 89900 539.449 -42.3916 125.19 -42.3916 401.439 -49.2936 137.71 -42.5732 -1066.28 GPRESSAVG: 89900 532.974 -30.0441 129.57 -52.7362 403.561 -42.0155 135.289 -49.6869 -1070.71 ENERGY: 89900 6346.6591 12148.3480 5056.1125 244.3133 -113593.5380 1186.2601 0.7607 0.0000 35375.0136 -53236.0705 309.9339 -88611.0842 -53047.3439 308.3280 -12009.6106 172.2545 456489.7585 -41.7963 -44.7263 SMDTITLE: TS CURRENT_POSITION FORCE SMD 90000 -9.62935 -13.1944 5.49471 0 0 -353.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 90000 -11965.8 20.4873 -142.673 20.4873 -11824.4 188.524 -134.995 204.614 -13328 GPRESSURE: 90000 492.287 26.8475 -40.3295 -42.6657 596.491 270.155 183.206 190.448 -1384.67 PRESSAVG: 90000 603.086 8.17261 134.815 8.17261 452.321 14.7361 141.302 25.4824 -957.456 GPRESSAVG: 90000 608.578 11.3915 134.334 1.7469 456.944 12.8085 140.925 21.8567 -960.99 TIMING: 90000 CPU: 2050.97, 0.0228073/step Wall: 2050.97, 0.0228073/step, 37.4421 hours remaining, 175.324219 MB of memory 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 6443.2483 12220.4502 5105.5301 242.4946 -113465.2608 1083.7836 0.6523 0.0000 35117.1743 -53251.9274 307.6748 -88369.1018 -53069.3858 308.2697 -12372.7050 -98.6308 456876.5599 32.6507 34.8442 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 -9.73344 -13.428 5.13385 0 0 -228.185 PRESSURE: 90100 -11888.1 142.44 59.5333 142.44 -12142.2 -217.138 70.9505 -197.922 -13316.4 GPRESSURE: 90100 398.156 -89.4677 -17.0587 -31.6824 -72.2217 -142.707 48.5626 -213.7 -1387.05 PRESSAVG: 90100 540.787 -25.8517 144.761 -25.8517 641.508 63.1111 154.069 83.2787 -1133.78 GPRESSAVG: 90100 545.717 -25.7254 141.627 -25.3899 625.667 60.7293 146.565 89.2772 -1129.94 ENERGY: 90100 6466.0999 12127.9016 5041.5223 262.2626 -113171.5532 1022.0243 1.3018 0.0000 35045.9069 -53204.5338 307.0504 -88250.4406 -53020.8094 307.9258 -12448.9471 -353.7041 456885.1997 16.1728 13.8155 SMD 90200 -9.52285 -13.6701 5.14187 0 0 -231.321 PRESSURE: 90200 -11880.1 456.738 303.386 456.738 -11519.6 -44.5146 302.284 -24.1695 -12874.7 GPRESSURE: 90200 214.857 75.8185 277.431 141.596 629.705 -224.451 358.076 -1.10808 -683.242 PRESSAVG: 90200 521.894 76.2408 54.3757 76.2408 500.872 -134.649 58.5211 -119.025 -1135.27 GPRESSAVG: 90200 516.761 64.3819 48.4418 76.6845 510.475 -130.707 79.1109 -117.162 -1134.16 ENERGY: 90200 6350.0502 12260.7502 5053.5794 253.2227 -113552.7828 1148.1475 0.9352 0.0000 35258.5917 -53227.5059 308.9139 -88486.0976 -53040.2805 308.0641 -12091.4584 53.7733 456202.8070 -37.5007 -35.6408 SMD 90300 -9.84858 -13.2626 5.35677 0 0 -306.321 PRESSURE: 90300 -11933 403.771 259.404 403.771 -12155 380.959 259.892 393.037 -13305.3 GPRESSURE: 90300 375.921 206.958 320.572 158.037 27.6505 197.767 212.087 96.4128 -1375.51 PRESSAVG: 90300 572.15 60.1595 68.0739 60.1595 598.082 41.3654 66.5431 58.8219 -1097.55 GPRESSAVG: 90300 581.89 64.6689 71.3422 68.6919 598.974 39.3484 47.894 60.2758 -1101.53 ENERGY: 90300 6434.7931 12181.8825 5051.3404 252.1798 -113118.6062 1002.0425 0.2942 0.0000 35062.7079 -53133.3658 307.1976 -88196.0738 -52947.2991 308.4075 -12464.4102 -323.9792 456221.2458 24.2282 26.4453 SMD 90400 -10.4078 -13.2059 5.58619 0 0 -386.368 PRESSURE: 90400 -11123.7 -10.9234 -143.603 -10.9234 -12203.9 -36.1372 -136.08 -19.7157 -12980.1 GPRESSURE: 90400 1257.32 108.639 -44.5546 -210.869 576.041 -222.334 -140.79 -290.012 -712.129 PRESSAVG: 90400 633.795 32.595 60.9174 32.595 497.039 9.6565 65.0103 25.7324 -1176.89 GPRESSAVG: 90400 627.195 48.4121 53.4359 28.0636 502.737 15.45 71.8429 31.8421 -1180.18 ENERGY: 90400 6501.8748 12172.1499 5053.0945 265.8493 -113614.6411 1378.9207 0.5386 0.0000 35189.2815 -53052.9317 308.3066 -88242.2132 -52880.6729 309.7510 -12102.5748 373.7453 454763.4351 -15.3518 -16.7479 SMD 90500 -10.2824 -13.1324 5.41366 0 0 -326.781 PRESSURE: 90500 -12073.9 -227.966 135.199 -227.966 -11964.4 416.486 136.806 433.875 -13603.7 GPRESSURE: 90500 282.942 -192.504 70.1915 -294.069 302.869 306.596 1.29637 148.505 -1340.73 PRESSAVG: 90500 669.357 -5.38632 -31.1546 -5.38632 581.907 -4.77317 -26.6554 13.0779 -1158.82 GPRESSAVG: 90500 661.975 -21.807 -22.5201 -10.4266 573.476 -1.36855 -27.7383 -6.67518 -1146.84 ENERGY: 90500 6456.1668 12307.6447 5026.6279 246.4331 -113238.7254 854.5384 0.5111 0.0000 35228.8970 -53117.9065 308.6537 -88346.8035 -52931.3548 309.0422 -12547.3410 -251.6384 456101.6501 30.8160 29.5370 SMD 90600 -9.87615 -13.7782 5.29518 0 0 -285.968 PRESSURE: 90600 -12278.9 237.806 86.0587 237.806 -12139.2 163.66 94.6599 185.897 -13436.4 GPRESSURE: 90600 -130.106 35.0976 194 179.498 114.502 -30.5568 107.915 27.0904 -1528.5 PRESSAVG: 90600 666.08 -25.8039 153.481 -25.8039 578.8 47.1158 157.777 66.7768 -1169.56 GPRESSAVG: 90600 661.315 -20.9538 156.215 -19.1238 574.306 47.0001 153.798 81.9422 -1172.78 ENERGY: 90600 6406.3765 12191.4212 5084.7874 254.1507 -113161.6112 958.4313 1.6070 0.0000 35230.5104 -53034.3268 308.6678 -88264.8372 -52855.2075 309.1526 -12618.1649 -514.7002 455967.7987 25.1070 20.9475 SMD 90700 -9.99315 -13.7648 5.34118 0 0 -302.295 PRESSURE: 90700 -11144.1 330.25 -110.681 330.25 -11393.6 99.0854 -103.74 120.721 -12326.5 GPRESSURE: 90700 1179.99 30.9906 -46.9588 102.252 944.707 170.54 -197.59 -8.04921 -590.21 PRESSAVG: 90700 523.453 166.936 54.4652 166.936 615.282 75.591 64.2383 98.3476 -1189.48 GPRESSAVG: 90700 534.449 158.462 51.4014 169.029 617.156 76.2548 84.2464 78.8648 -1190.11 ENERGY: 90700 6352.9675 12278.7125 5069.9050 234.2068 -113648.5867 1469.4991 1.2819 0.0000 35248.4146 -52993.5992 308.8247 -88242.0138 -52808.3079 309.6320 -11621.3900 511.4958 455100.5101 -16.9150 -12.8343 SMD 90800 -10.2587 -13.9518 5.25575 0 0 -272.966 PRESSURE: 90800 -11950.7 -153.93 336.789 -153.93 -11116.3 16.9831 347.789 37.6453 -13565 GPRESSURE: 90800 449.744 -114.028 19.9907 -151.759 705.837 28.0005 256.035 -33.4282 -1288.25 PRESSAVG: 90800 490.643 69.9274 -9.88886 69.9274 689.653 45.341 1.26135 68.5321 -1209.05 GPRESSAVG: 90800 496.966 69.6033 -2.03265 80.0102 693.283 33.7577 -25.3114 87.5471 -1213.33 ENERGY: 90800 6424.9887 12338.7359 5047.6871 247.7933 -113576.5227 1422.6745 1.1792 0.0000 35100.7572 -52992.7067 307.5310 -88093.4639 -52806.2676 309.2096 -12210.6527 -44.2215 457249.3805 -9.5841 -7.6929 SMD 90900 -10.063 -14.3165 5.20307 0 0 -255.011 PRESSURE: 90900 -11400.8 188.781 -72.1244 188.781 -11232 4.58819 -60.3847 24.6947 -13089.5 GPRESSURE: 90900 687.943 173.385 -100.315 45.0649 946.27 -181.218 -99.6542 -5.92225 -849.975 PRESSAVG: 90900 555.954 54.2067 58.8801 54.2067 625.144 -16.248 72.7183 4.03336 -1165.35 GPRESSAVG: 90900 544.781 66.0097 50.6736 40.4363 623.787 -10.0864 80.0058 10.4223 -1155.51 ENERGY: 90900 6303.2560 12214.4740 5020.4915 269.3676 -113358.4049 1343.4229 1.6931 0.0000 35231.4596 -52974.2403 308.6761 -88205.6998 -52791.5592 308.9782 -11907.4461 261.4127 456183.0731 5.2491 4.3516 SMD 91000 -10.4775 -14.411 5.77366 0 0 -453.58 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 91000 -11629.7 381.227 471.385 381.227 -11496.1 519.883 480.095 550.617 -12686 GPRESSURE: 91000 668.367 397.142 344.931 332.018 806.046 265.562 343.025 329.093 -581.159 PRESSAVG: 91000 553.671 65.3679 59.7803 65.3679 623.073 19.4698 69.6154 42.1128 -1190.29 GPRESSAVG: 91000 555.603 62.9132 55.9918 61.4664 628.71 25.1665 73.6757 23.4881 -1194 TIMING: 91000 CPU: 2073.76, 0.0227975/step Wall: 2073.76, 0.0227975/step, 37.4195 hours remaining, 175.324219 MB of memory 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 6372.7226 12304.7045 5049.5119 247.5564 -113673.4240 1459.4623 2.2047 0.0000 35297.7596 -52939.5019 309.2570 -88237.2615 -52751.7532 308.9765 -11937.2803 297.7512 455481.4000 -4.5139 -3.2304 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 -10.279 -14.3723 5.64278 0 0 -408.462 PRESSURE: 91100 -11400.3 201.274 322.255 201.274 -11513.7 200.356 332.449 227.739 -12924.1 GPRESSURE: 91100 575.685 129.481 179.312 301.59 682.77 117.424 217.148 103.204 -779.96 PRESSAVG: 91100 578.291 108.552 185.327 108.552 597.065 5.47374 198.121 32.6985 -1132.14 GPRESSAVG: 91100 574.964 100.6 186.298 115.785 593.56 -7.88979 198.077 38.6515 -1134.36 ENERGY: 91100 6362.4252 12232.1373 5107.5482 229.1466 -113423.4657 1358.2876 1.3513 0.0000 35201.2455 -52931.3240 308.4114 -88132.5695 -52746.3215 309.0105 -11946.0507 159.4986 456113.4424 14.4040 11.3881 SMD 91200 -10.3183 -13.7851 5.43994 0 0 -338.343 PRESSURE: 91200 -11909.3 269.401 236.749 269.401 -11903.3 -98.8761 237.49 -73.2844 -13456.3 GPRESSURE: 91200 467.059 403.603 225.675 327.92 250.364 20.9891 76.4292 9.98507 -1435.34 PRESSAVG: 91200 531.525 130.496 149.066 130.496 649.838 -30.3576 155.312 -3.93412 -1186.53 GPRESSAVG: 91200 530.549 129.698 152.214 122.805 640.384 -17.5984 153.014 -7.81105 -1183.25 ENERGY: 91200 6433.4064 12193.7779 5025.2324 253.0395 -113425.2731 1346.2126 1.4323 0.0000 35218.5448 -52953.6271 308.5630 -88172.1719 -52769.0386 309.4462 -12422.9549 -239.3065 456455.5769 -1.7219 -4.1060 SMD 91300 -10.3125 -13.549 5.37275 0 0 -315.349 PRESSURE: 91300 -11641.8 112.287 250.958 112.287 -12167.5 -268.966 256.511 -241.432 -13582.7 GPRESSURE: 91300 491.859 -97.0652 126.14 -5.11913 197.619 -228.111 150.774 -155.552 -1412.03 PRESSAVG: 91300 524.714 145.667 164.377 145.667 533.346 -56.9652 170.103 -31.1911 -1062.74 GPRESSAVG: 91300 529.751 146.438 160.18 150.636 543.65 -67.2602 170.932 -13.4106 -1063.77 ENERGY: 91300 6420.8234 12184.0854 5084.7109 255.6562 -113452.4841 1245.7346 1.2722 0.0000 35263.6024 -52996.5990 308.9578 -88260.2014 -52813.5718 309.6089 -12463.9892 -240.8520 454879.2036 -1.5614 3.2111 SMD 91400 -10.2221 -14.0308 5.35132 0 0 -308.252 PRESSURE: 91400 -11357.6 366.954 404.879 366.954 -11423.4 -41.7616 407.408 -23.9934 -13038 GPRESSURE: 91400 723.579 15.4608 233.806 10.0066 696.721 296.678 443.794 182.112 -778.55 PRESSAVG: 91400 491.833 133.706 146.904 133.706 533.384 -96.7972 151.193 -73.1126 -1142.44 GPRESSAVG: 91400 497.819 133.101 154.915 138.107 526.142 -80.7691 143.682 -84.8259 -1137.63 ENERGY: 91400 6338.6202 12168.8988 5082.7749 249.8403 -113395.7537 1222.3902 0.7575 0.0000 35370.0404 -52962.4314 309.8903 -88332.4718 -52775.6082 310.4743 -11939.6728 213.9167 455454.2205 -39.0741 -37.8900 SMD 91500 -10.161 -13.8737 5.31827 0 0 -297.118 PRESSURE: 91500 -12091.4 426.023 592.623 426.023 -10666.4 -206.029 602.501 -187.199 -12775.3 GPRESSURE: 91500 550.571 307.362 211.995 244.11 1308.96 -192.006 323.527 1.88953 -462.511 PRESSAVG: 91500 404.318 105.055 155.018 105.055 612.707 -184.538 161.954 -165.026 -1099.4 GPRESSAVG: 91500 409.743 102.295 161.454 107.259 603.132 -196.277 172.684 -170.249 -1098.2 ENERGY: 91500 6386.8916 12240.2451 5123.0782 242.8143 -113469.1761 1303.6554 1.4954 0.0000 35217.0995 -52953.8966 308.5503 -88170.9961 -52773.3813 309.3571 -11844.3582 465.6732 455969.3354 -27.4599 -28.4415 SMD 91600 -10.1008 -13.5207 5.25094 0 0 -274.072 PRESSURE: 91600 -12727.5 113.939 647.569 113.939 -12043.5 -356.683 658.388 -339.349 -13782.8 GPRESSURE: 91600 -76.7495 22.4499 433.207 133.427 75.4627 -322.478 417.646 -260.243 -1476.43 PRESSAVG: 91600 489.359 26.0962 162.26 26.0962 689.506 -134.09 171.784 -118.949 -1179.92 GPRESSAVG: 91600 489.359 21.0054 150.676 20.9434 700.566 -131.502 174.599 -114.71 -1184.75 ENERGY: 91600 6499.3972 12346.4606 5071.5379 255.5803 -113459.8704 1133.6684 1.9979 0.0000 35177.0087 -52974.2194 308.1991 -88151.2281 -52788.4213 309.2893 -12851.2433 -492.5710 456863.6875 -0.3522 1.7248 SMD 91700 -10.1889 -14.3008 5.1552 0 0 -241.163 PRESSURE: 91700 -11484.4 -333.344 566.379 -333.344 -11037 188.768 576.722 192.253 -13252 GPRESSURE: 91700 938.711 -254.867 375.689 -218.06 1141.42 56.3357 537.244 152.085 -887.258 PRESSAVG: 91700 480.162 -71.8313 167.126 -71.8313 659.435 -40.0639 175.731 -28.1663 -1128.15 GPRESSAVG: 91700 475.886 -55.6876 172.267 -74.8165 660.442 -41.0461 174.481 -23.7783 -1132.53 ENERGY: 91700 6292.5556 12308.7136 5122.7018 249.2015 -113529.2407 1394.7010 0.4560 0.0000 35132.0969 -53028.8142 307.8056 -88160.9112 -52847.3659 309.4522 -11924.4770 397.6257 455982.9746 3.8162 1.2678 SMD 91800 -10.1869 -14.5717 5.45594 0 0 -345.983 PRESSURE: 91800 -11629.3 115.003 236.854 115.003 -11518.6 -244.349 245.783 -234.783 -13973.4 GPRESSURE: 91800 631.286 -121.882 124.939 185.382 814.342 -174.719 188.779 -242.351 -1687.21 PRESSAVG: 91800 547.439 68.8791 113.54 68.8791 715.18 -100.102 122.379 -93.778 -1202.16 GPRESSAVG: 91800 543.154 56.9742 108.358 73.6058 710.534 -100.535 120.699 -90.0437 -1205.28 ENERGY: 91800 6382.1383 12171.4856 5102.4200 235.1433 -113401.2430 1267.7702 1.0780 0.0000 35214.2659 -53026.9417 308.5255 -88241.2076 -52848.4806 309.3316 -12373.7529 -80.5273 456314.3963 20.1517 16.1364 SMD 91900 -10.6792 -13.9837 5.06209 0 0 -209.511 PRESSURE: 91900 -11458.1 204.998 95.2338 204.998 -11461.8 -81.6345 99.2526 -73.3285 -13121.6 GPRESSURE: 91900 635.22 164.801 54.984 30.8081 678.126 -27.2585 210.194 54.9301 -862.9 PRESSAVG: 91900 487.7 105.569 144.652 105.569 682.122 -24.9934 149.069 -15.6269 -1164.3 GPRESSAVG: 91900 485.212 106.6 145.043 96.1019 684.05 -30.1562 151.921 -29.0515 -1163.54 ENERGY: 91900 6468.7299 12203.8715 5046.8641 242.2590 -113487.4920 1290.1991 0.5780 0.0000 35182.9688 -53052.0216 308.2513 -88234.9904 -52870.0439 309.3220 -12013.8222 150.1487 455873.4997 1.8409 1.9086 SMD 92000 -10.1856 -14.393 4.89218 0 0 -150.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 92000 -11817 -174.668 557.483 -174.668 -11457.1 -227.73 566.15 -229.18 -13387.2 GPRESSURE: 92000 508.922 -128.08 456.572 -19.5914 499.256 -37.5696 419.332 51.6882 -1121.07 PRESSAVG: 92000 546.233 -27.2821 180.343 -27.2821 774.935 -52.3366 184.743 -47.7681 -1297.52 GPRESSAVG: 92000 542.402 -29.0634 181.171 -14.1102 778.859 -36.2282 179.916 -48.6017 -1292.18 TIMING: 92000 CPU: 2096.52, 0.0227524/step Wall: 2096.52, 0.0227524/step, 37.3392 hours remaining, 175.324219 MB of memory 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 6346.3767 12227.6710 5099.6790 266.9319 -113643.6842 1472.7532 0.5037 0.0000 35212.9936 -53016.7752 308.5143 -88229.7687 -52834.2992 309.9632 -12220.4518 -37.6299 455828.3459 7.8814 9.6946 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 -10.4997 -13.9309 5.29973 0 0 -292.762 PRESSURE: 92100 -11931.4 187.875 267.632 187.875 -11384.4 164.538 277.92 155.912 -13569.5 GPRESSURE: 92100 350.346 180.479 274.399 214.553 621.901 125.005 288.61 374.974 -1420.46 PRESSAVG: 92100 534.943 66.1702 48.4007 66.1702 671.253 -26.3658 60.23 -30.6523 -1286.98 GPRESSAVG: 92100 548.716 77.2405 47.5587 55.8907 665.624 -32.0845 63.4193 -20.0497 -1289.78 ENERGY: 92100 6406.6153 12283.5679 5042.7779 244.8177 -113489.1516 1237.8883 0.7731 0.0000 35174.9224 -53097.7890 308.1808 -88272.7114 -52919.2139 309.9997 -12295.1162 -149.4053 455752.2699 -26.9275 -25.1474 SMD 92200 -10.6538 -13.953 5.52166 0 0 -370.203 PRESSURE: 92200 -11471 453.706 -83.7032 453.706 -11778.6 30.6515 -69.7518 25.8201 -13919.7 GPRESSURE: 92200 903.713 119.472 -13.475 83.1695 711.099 116.246 -41.7672 246.919 -1563.06 PRESSAVG: 92200 656.495 -3.75705 31.1438 -3.75705 702.806 14.4265 45.3072 5.85047 -1343.15 GPRESSAVG: 92200 646.709 -8.6636 37.7906 2.20663 708.635 6.938 42.9607 2.41416 -1337.81 ENERGY: 92200 6384.7756 12316.0339 5082.2566 279.7391 -113734.9213 1414.5551 1.6055 0.0000 35261.1476 -52994.8079 308.9362 -88255.9555 -52811.6347 310.1028 -12389.7651 17.2522 455221.1965 5.3848 5.8437 LDB: ============= START OF LOAD BALANCING ============== 2109.74 LDB: ============== END OF LOAD BALANCING =============== 2109.74 SMD 92300 -10.1831 -14.1506 5.07737 0 0 -216.208 PRESSURE: 92300 -11477.8 472.548 -515.511 472.548 -11183.7 -327.265 -500.724 -321.318 -13040 GPRESSURE: 92300 726.286 291.342 -401.934 321.605 1068.85 -178.12 -460.761 8.60617 -1160.9 PRESSAVG: 92300 444.818 94.2654 78.5106 94.2654 832.832 -11.9901 91.864 -12.5824 -1221.56 GPRESSAVG: 92300 449.043 94.7747 72.1043 98.5687 828.567 -12.716 94.3698 -5.03915 -1222.48 ENERGY: 92300 6380.0542 12373.0910 5078.1666 244.7491 -113823.8379 1436.6198 2.1971 0.0000 35346.9437 -52962.0165 309.6879 -88308.9601 -52777.8521 310.3380 -11900.5036 211.4135 455200.7678 18.6955 18.3770 LDB: ============= START OF LOAD BALANCING ============== 2112.02 LDB: TIME 2112.02 LOAD: AVG 1.54979 MAX 1.60946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2724 LDB: TIME 2112.02 LOAD: AVG 1.54979 MAX 1.60946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2724 LDB: ============== END OF LOAD BALANCING =============== 2112.02 SMD 92400 -10.2029 -13.9173 5.2998 0 0 -293.827 PRESSURE: 92400 -11726.3 258.798 161.431 258.798 -11464.4 -365.493 178.392 -351.54 -12812.9 GPRESSURE: 92400 376.688 51.9526 285.618 58.7234 832.342 -76.2552 255.966 -170.732 -1055.4 PRESSAVG: 92400 454.681 18.9436 88.2044 18.9436 707.542 1.10281 102.923 13.1446 -1114.7 GPRESSAVG: 92400 451.191 11.9308 87.0648 21.0293 708.525 -0.333534 104.543 8.55691 -1120.02 ENERGY: 92400 6333.2616 12283.9297 5044.2629 256.2551 -113506.5210 1154.5971 1.5394 0.0000 35451.7831 -52980.8920 310.6065 -88432.6751 -52794.2275 309.8409 -12001.1933 51.2103 455266.2654 15.8406 13.2312 SMD 92500 -10.369 -13.9887 4.82261 0 0 -128.401 PRESSURE: 92500 -11868.9 23.2446 23.088 23.2446 -11655.3 162.146 40.233 163.901 -13546.8 GPRESSURE: 92500 347.152 65.9953 177.199 -214.476 657.697 327.841 75.6923 99.7584 -1450.73 PRESSAVG: 92500 462.448 -60.6008 47.3896 -60.6008 607.26 -34.4133 64.0628 -23.9474 -1109.95 GPRESSAVG: 92500 466.315 -42.4603 44.1981 -61.7479 605.607 -24.7181 62.652 -24.6014 -1105.75 ENERGY: 92500 6289.2798 12296.5355 5002.3851 242.1318 -113301.8363 1101.2502 1.3720 0.0000 35349.5519 -53019.3302 309.7108 -88368.8821 -52829.7925 309.7367 -12357.0012 -148.6276 455341.6826 -13.4150 -11.2769 SMD 92600 -10.5207 -14.3293 5.10058 0 0 -225.314 PRESSURE: 92600 -11319.7 0.973943 -204.761 0.973943 -11506.3 -200.796 -194.006 -206.121 -12886.6 GPRESSURE: 92600 593.964 33.2468 -81.5535 -61.9153 786.347 -299.059 -37.4881 -138.293 -987.228 PRESSAVG: 92600 520.125 -11.6725 54.301 -11.6725 690.423 84.4777 67.8774 83.5723 -1163.73 GPRESSAVG: 92600 513.79 -23.9709 61.3105 -16.023 681.948 77.6507 73.0429 79.5481 -1159.14 ENERGY: 92600 6290.7790 12304.3153 5071.6760 253.1816 -113409.6545 1215.1991 0.9597 0.0000 35397.4063 -52876.1375 310.1301 -88273.5439 -52681.4009 310.0604 -11904.1935 131.0275 455192.7546 15.6047 12.1980 SMD 92700 -10.3649 -14.275 5.29484 0 0 -293.145 PRESSURE: 92700 -11432.9 144.402 219.638 144.402 -11157.3 279.822 225.248 274.86 -12768.7 GPRESSURE: 92700 492.002 141.11 -23.7955 197.065 1030.95 148.257 179.846 218.672 -711.587 PRESSAVG: 92700 551.844 -49.3723 2.89013 -49.3723 672.396 23.4263 11.0807 16.2769 -1224.89 GPRESSAVG: 92700 553.777 -42.9851 -8.00279 -43.0201 691.158 22.7509 15.0217 14.4985 -1229.21 ENERGY: 92700 6380.6550 12341.3125 5071.6871 252.2894 -113552.3349 1401.2220 0.8951 0.0000 35210.9832 -52893.2907 308.4967 -88104.2738 -52708.4861 310.1260 -11786.2839 270.4544 455285.0923 -0.2160 5.2425 SMD 92800 -9.8629 -13.8382 5.12736 0 0 -235.312 PRESSURE: 92800 -11902.4 14.6015 585.347 14.6015 -11717.6 -107.989 593.649 -106.825 -13319.7 GPRESSURE: 92800 412.062 -61.9311 345.107 -96.7015 538.195 -157.782 307.683 -179.334 -1256.5 PRESSAVG: 92800 655.727 6.33057 -25.608 6.33057 581.003 79.0967 -18.078 77.6999 -1210.55 GPRESSAVG: 92800 660.705 9.49141 -13.1391 -2.57438 578.463 91.6778 -30.413 78.7733 -1205.96 ENERGY: 92800 6432.5635 12203.3522 5049.4723 252.3462 -113271.1601 1057.7482 0.5721 0.0000 35315.4727 -52959.6329 309.4122 -88275.1056 -52772.8764 309.3203 -12313.2370 -102.0809 456899.1041 8.7259 11.0694 SMD 92900 -9.47605 -14.0428 5.01742 0 0 -197.465 PRESSURE: 92900 -11497.7 169.797 244.602 169.797 -11730.6 188.51 256.218 185.531 -12498.6 GPRESSURE: 92900 971.684 16.583 319.919 153.676 676.892 -17.8609 187.324 160.237 -506.861 PRESSAVG: 92900 603.458 2.22207 65.6386 2.22207 502.139 111.69 74.0332 111.514 -1036.91 GPRESSAVG: 92900 603.449 -8.71693 68.0495 -2.95533 499.916 105.253 79.835 117.308 -1042.7 ENERGY: 92900 6242.4830 12243.7422 5022.1314 247.2728 -113627.6272 1445.9007 0.7108 0.0000 35347.5337 -53077.8528 309.6931 -88425.3864 -52887.0117 308.8614 -11908.9515 380.5715 456131.5289 22.8947 20.2205 SMD 93000 -9.50549 -13.629 5.32341 0 0 -304.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 93000 -12060.5 -309.739 31.8449 -309.739 -12472 11.1855 42.8822 25.1333 -13647.1 GPRESSURE: 93000 450.037 1.54725 141.64 -2.45174 239.316 136.678 84.6839 -103.389 -1484.08 PRESSAVG: 93000 649.082 -39.387 138.594 -39.387 519.935 122.313 149.952 127.989 -1073.4 GPRESSAVG: 93000 646.595 -51.8239 133.1 -28.6709 512.913 130.925 149.289 129.281 -1076.29 TIMING: 93000 CPU: 2119.27, 0.0227571/step Wall: 2119.27, 0.0227571/step, 37.3406 hours remaining, 175.324219 MB of memory 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 6332.0518 12268.7412 5070.0301 240.9713 -113552.1068 1298.0817 1.0992 0.0000 35296.8102 -53044.3215 309.2487 -88341.1317 -52851.8508 309.5823 -12726.5709 -264.9106 456722.7502 31.8735 27.7380 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 -9.31234 -13.2376 5.0276 0 0 -201.697 PRESSURE: 93100 -11920.4 -140.253 -271.621 -140.253 -11544.7 135.456 -267.905 146.057 -12940.6 GPRESSURE: 93100 719.221 -115.639 -457.017 8.30076 783.985 171.829 -284.364 62.0367 -867.426 PRESSAVG: 93100 607.777 -43.4404 -31.2694 -43.4404 535.32 48.1036 -23.3749 58.5781 -1156.01 GPRESSAVG: 93100 605.195 -30.799 -32.7556 -45.292 540.738 37.8201 -27.7614 45.8187 -1155.91 ENERGY: 93100 6325.6362 12381.4127 5063.3113 255.7939 -113830.8346 1436.4864 0.6419 0.0000 35336.6294 -53030.9227 309.5976 -88367.5521 -52838.5041 309.6727 -12135.2146 211.9266 457307.0566 -4.3047 -3.3251 SMD 93200 -9.2324 -13.607 5.00507 0 0 -194.217 PRESSURE: 93200 -11974.4 46.74 -117.844 46.74 -12023.5 -208.239 -109.566 -196.006 -12533.4 GPRESSURE: 93200 460.638 -24.3989 -95.4294 -98.7067 367.167 -303.135 -11.1786 -195.509 -761.678 PRESSAVG: 93200 602.01 -55.6144 -17.4584 -55.6144 426.623 8.22969 -12.04 21.2918 -1028.04 GPRESSAVG: 93200 599.378 -55.3302 -16.8711 -63.8552 423.139 10.1553 -6.76974 22.9854 -1035.44 ENERGY: 93200 6482.7344 12286.7098 5071.3741 244.3237 -113545.0968 1270.2225 0.8615 0.0000 35183.4888 -53005.3821 308.2558 -88188.8709 -52825.3695 309.0094 -12177.0935 22.0423 456862.9518 0.1973 -4.3067 SMD 93300 -9.56455 -14.1926 5.10935 0 0 -230.793 PRESSURE: 93300 -11846.6 35.0898 -19.6294 35.0898 -11697.2 323.877 -18.6795 335.597 -12660.1 GPRESSURE: 93300 243.28 -138.517 153.209 -8.47171 252.336 151.827 100.103 92.0545 -970.46 PRESSAVG: 93300 424.828 -69.5058 -92.2622 -69.5058 583.518 50.3024 -86.2325 61.8039 -1012.98 GPRESSAVG: 93300 424.922 -73.0797 -84.6291 -67.7445 577.232 57.6498 -90.375 63.7171 -1006.49 ENERGY: 93300 6412.0240 12254.6313 5123.4442 245.4403 -113583.7064 1333.4395 0.3624 0.0000 35248.2036 -52966.1611 308.8228 -88214.3647 -52775.3542 309.3424 -12067.9635 -158.2811 456726.7556 -1.5457 -1.4451 SMD 93400 -10.2293 -14.444 4.74328 0 0 -103.967 PRESSURE: 93400 -11570.5 -101.015 -220.291 -101.015 -11050.9 217.282 -213.218 213.561 -12799.6 GPRESSURE: 93400 508.767 -70.0139 -67.9217 -103.466 878.528 -37.9439 1.22614 -39.6346 -1294.75 PRESSAVG: 93400 464.139 -16.9816 40.2653 -16.9816 601.995 24.8541 44.4797 30.8185 -1020.12 GPRESSAVG: 93400 468.136 -28.5839 30.589 -3.30585 607.236 16.6502 52.5243 33.0866 -1017.54 ENERGY: 93400 6348.8760 12222.1645 5109.5382 257.7835 -113343.4279 1357.1260 0.4386 0.0000 35095.3434 -52952.1579 307.4836 -88047.5013 -52761.7813 308.6985 -11807.0010 30.8469 456861.1681 15.3393 19.2783 SMD 93500 -10.0761 -14.7724 5.01054 0 0 -197.16 PRESSURE: 93500 -11391.1 15.7418 -300.794 15.7418 -11698.4 216.634 -289.552 216.664 -12878.6 GPRESSURE: 93500 816.296 7.4277 -2.32576 82.8137 353.228 -107.319 -190.026 45.5347 -992.468 PRESSAVG: 93500 451.978 -61.6781 7.21504 -61.6781 532.616 69.4092 16.9818 67.0848 -1091.93 GPRESSAVG: 93500 449.135 -33.6064 12.2845 -70.8409 543.817 74.5127 4.99307 66.9469 -1090.9 ENERGY: 93500 6325.9132 12130.4166 5102.6926 256.9823 -113087.1462 1190.2982 0.7903 0.0000 35199.6552 -52880.3978 308.3975 -88080.0530 -52697.5088 308.6439 -11989.3838 59.0187 457037.8468 -35.7774 -32.6477 SMD 93600 -10.7193 -14.6785 4.92668 0 0 -168.375 PRESSURE: 93600 -12242.2 -5.59658 106.58 -5.59658 -11407.1 566.117 114.996 568.795 -13544 GPRESSURE: 93600 279.019 63.4465 34.2419 -14.0163 626.973 346.115 131.827 267.848 -1306.31 PRESSAVG: 93600 436.77 -45.3036 -7.88889 -45.3036 584.007 36.3844 3.03703 34.9348 -1028.72 GPRESSAVG: 93600 444.505 -51.6981 -10.9385 -42.5155 573.31 40.6015 5.07974 36.9033 -1024.88 ENERGY: 93600 6453.3372 12252.7599 5057.2586 245.7650 -113365.2288 1154.7424 0.8328 0.0000 35267.5537 -52932.9792 308.9924 -88200.5329 -52746.9087 310.1008 -12397.7367 -133.4383 457340.6434 -2.6473 -2.3563 SMD 93700 -10.4307 -14.8357 4.9272 0 0 -168.904 PRESSURE: 93700 -11951.4 -659.202 -71.97 -659.202 -11971.4 108.396 -56.6221 117.952 -13420.6 GPRESSURE: 93700 399.961 -436.558 101.527 -403.437 254.316 -149.445 28.3614 -163.607 -1466.29 PRESSAVG: 93700 622.304 -61.2688 103.74 -61.2688 607.175 228.863 113.32 235.729 -1157.34 GPRESSAVG: 93700 612.274 -61.9976 110.629 -62.1205 614.694 218.324 112.537 231.067 -1160.14 ENERGY: 93700 6468.4048 12269.6838 5074.7622 275.8094 -113479.9115 1085.4946 1.2174 0.0000 35358.7093 -52945.8300 309.7910 -88304.5392 -52766.2473 309.3162 -12447.8080 -270.6705 456928.4636 24.0455 22.2752 SMD 93800 -10.383 -14.4049 5.04211 0 0 -209.168 PRESSURE: 93800 -11546 -104.853 441.484 -104.853 -11405.3 421.66 448.6 425.903 -13132.7 GPRESSURE: 93800 816.159 135.868 269.507 93.5622 963.336 156.068 261.982 39.393 -832.159 PRESSAVG: 93800 533.964 -37.4016 120.673 -37.4016 529.504 71.4952 131.805 78.0205 -1062.85 GPRESSAVG: 93800 546.694 -50.339 115.773 -25.8529 521.893 78.4298 143.91 78.4534 -1068.34 ENERGY: 93800 6447.5279 12349.5938 5066.1608 247.9289 -113558.8855 1400.6574 1.1573 0.0000 35139.7754 -52906.0841 307.8729 -88045.8595 -52726.1802 309.6742 -12028.0179 315.7787 456636.6403 0.2044 0.0814 SMD 93900 -9.57938 -13.6979 4.90264 0 0 -161.065 PRESSURE: 93900 -11982.4 -431.516 130.76 -431.516 -11685 408.01 150.323 415.174 -13513.1 GPRESSURE: 93900 396.321 -278.94 -23.619 -219.276 494.32 370.388 -0.564263 433.773 -1450.83 PRESSAVG: 93900 458.705 -92.5293 131.663 -92.5293 667.358 241.309 141.96 245.863 -1162.67 GPRESSAVG: 93900 449.622 -79.0758 125.051 -104.19 674.963 242.007 129.802 244.485 -1160.78 ENERGY: 93900 6431.4114 12355.4907 5033.8072 246.1668 -113409.5422 1094.0168 2.7661 0.0000 35309.1378 -52936.7454 309.3567 -88245.8831 -52744.7195 309.8834 -12393.5207 -186.7310 457385.6711 -12.2035 -12.0664 SMD 94000 -9.19731 -13.5686 5.05911 0 0 -215.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 94000 -11734.9 -505.364 131.671 -505.364 -11494.6 396.065 150.104 394.555 -13510.6 GPRESSURE: 94000 517.238 -266.798 126.871 -207.601 625.743 325.213 119.62 254.348 -1277.13 PRESSAVG: 94000 534.767 -144.936 128.147 -144.936 622.665 190.414 146.751 194.333 -1121.49 GPRESSAVG: 94000 537.486 -148.636 130.64 -146.238 610.697 182.953 160.134 199.291 -1120.2 TIMING: 94000 CPU: 2142.11, 0.0228377/step Wall: 2142.11, 0.0228377/step, 37.4665 hours remaining, 175.324219 MB of memory 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 6470.5540 12257.0497 5100.9061 254.9867 -113374.1595 1240.6268 2.5803 0.0000 35162.3558 -52885.1001 308.0707 -88047.4559 -52702.3778 309.8496 -12246.6707 -44.7158 456560.5178 11.9801 9.3291 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 -9.40454 -13.3857 5.2247 0 0 -273.643 PRESSURE: 94100 -11888.9 -708.545 -161.502 -708.545 -11298.5 689.823 -146.718 674.987 -13702.2 GPRESSURE: 94100 377.205 -479.236 23.545 -312.373 652.294 581.626 -151.637 484.766 -1225.65 PRESSAVG: 94100 517.043 -67.1053 47.3632 -67.1053 688.505 243.685 64.8216 235.847 -1137.89 GPRESSAVG: 94100 516.501 -63.535 56.9083 -73.016 695.915 238.596 60.5479 228.961 -1137.01 ENERGY: 94100 6477.7385 12292.9749 5094.9112 254.1658 -113695.1804 1337.5532 3.0561 0.0000 35367.6660 -52867.1147 309.8695 -88234.7807 -52680.2060 309.9544 -12296.5557 -65.3848 456852.4562 22.5525 25.1345 SMD 94200 -9.76393 -13.5596 5.00862 0 0 -198.925 PRESSURE: 94200 -11592.9 -495.065 295.985 -495.065 -11681.2 188.631 304.059 176.439 -13305.5 GPRESSURE: 94200 541.578 -342.028 83.2805 -291.135 348.527 170.66 211.62 40.0266 -1031.83 PRESSAVG: 94200 517.924 -101.077 149.097 -101.077 606.972 131.978 158.283 118.744 -1124.65 GPRESSAVG: 94200 525.329 -101.988 131.997 -92.3854 606.358 129.048 163.693 122.701 -1123.16 ENERGY: 94200 6367.5869 12304.0961 5086.5689 256.3916 -113412.6030 1262.1162 2.0171 0.0000 35232.2859 -52901.5403 308.6834 -88133.8262 -52716.1846 310.0218 -12193.2079 -47.2418 456635.3565 0.0831 2.8426 SMD 94300 -9.72706 -13.8233 4.98076 0 0 -189.593 PRESSURE: 94300 -11985 -36.7357 -243.998 -36.7357 -11860.5 -26.2301 -230.865 -26.1676 -13726.9 GPRESSURE: 94300 401.442 -164.326 -245.519 -180.246 411.845 6.69522 -43.3142 -83.1697 -1591.79 PRESSAVG: 94300 644.194 -56.7398 65.2443 -56.7398 641.048 40.2883 74.672 32.3742 -1345.4 GPRESSAVG: 94300 641.785 -56.2546 72.567 -52.8078 635.142 53.7936 73.4278 25.391 -1344.88 ENERGY: 94300 6468.0791 12217.6849 5053.3438 248.1859 -113331.9706 1166.7579 1.5367 0.0000 35329.0797 -52847.3027 309.5314 -88176.3823 -52659.2274 309.8925 -12524.1008 -259.5004 457837.8496 -20.0537 -22.6524 SMD 94400 -9.42214 -14.0426 5.14913 0 0 -248.433 PRESSURE: 94400 -11561.5 -47.9052 280.708 -47.9052 -11368.9 233.439 280.338 236.138 -13279.9 GPRESSURE: 94400 887.966 21.1097 96.5983 136.54 761.048 202.509 50.7284 65.1099 -1131.77 PRESSAVG: 94400 652.163 -85.0501 51.516 -85.0501 655.214 117.223 58.4607 119.8 -1184.69 GPRESSAVG: 94400 644.611 -91.4112 56.6261 -91.4008 662.33 112.494 58.8931 116.429 -1178.62 ENERGY: 94400 6436.8400 12346.6478 5077.7676 249.0154 -113889.9808 1641.7964 0.3515 0.0000 35212.8730 -52924.6893 308.5133 -88137.5623 -52742.5396 309.9915 -12070.1400 172.4135 456404.2681 40.8950 42.7736 SMD 94500 -10.002 -14.1016 5.08431 0 0 -226.261 PRESSURE: 94500 -12083 -38.9872 151.786 -38.9872 -11422 205.214 152.339 205.253 -13342.6 GPRESSURE: 94500 331.133 -8.87236 152.308 7.01165 341.004 45.4362 127.469 41.0875 -1293.76 PRESSAVG: 94500 587.518 -81.4006 76.1957 -81.4006 721.884 148.877 78.5434 152.175 -1329.19 GPRESSAVG: 94500 591.649 -71.7457 75.2185 -77.6494 719.827 144.683 74.4423 164.347 -1336.65 ENERGY: 94500 6393.4202 12382.2553 5075.5427 249.0579 -113534.0732 1297.5672 0.1665 0.0000 35180.3317 -52955.7317 308.2282 -88136.0634 -52770.3455 309.8469 -12282.5364 -207.2069 457673.1298 -6.5965 -8.3919 SMD 94600 -10.2072 -13.8688 5.12349 0 0 -240.222 PRESSURE: 94600 -11218.5 -216.156 78.0255 -216.156 -11078.6 419.629 84.2491 430.056 -13318.9 GPRESSURE: 94600 1149.05 -244.925 165.934 11.8769 972.578 -65.3978 290.282 174.529 -1151.74 PRESSAVG: 94600 458.299 27.7119 26.829 27.7119 750.861 168.917 30.0592 173.957 -1252.59 GPRESSAVG: 94600 462.486 23.7927 21.9149 19.0344 758.008 168.692 32.5538 173.04 -1255.89 ENERGY: 94600 6384.2280 12242.9939 5145.9393 242.5319 -113780.6079 1456.6891 0.3411 0.0000 35304.2270 -53003.6576 309.3137 -88307.8846 -52813.1811 309.7283 -11872.0114 323.2942 456229.1024 -14.4775 -11.7985 SMD 94700 -10.0284 -13.8581 4.99145 0 0 -194.699 PRESSURE: 94700 -11222.8 -189.824 -41.3498 -189.824 -11459.9 28.0789 -35.4047 36.9744 -13521.6 GPRESSURE: 94700 623.009 -59.3379 -8.53419 30.2825 735.917 -75.6214 -8.2232 -25.319 -1411.11 PRESSAVG: 94700 463.961 1.36874 -1.47115 1.36874 734.321 15.7213 7.28377 28.8141 -1194.51 GPRESSAVG: 94700 464.616 -15.0065 -0.374709 14.8808 727.063 16.8426 5.94441 31.6313 -1191.77 ENERGY: 94700 6414.7991 12261.9501 5076.0492 240.2507 -113490.0258 1327.7414 0.3621 0.0000 35189.1069 -52979.7662 308.3051 -88168.8732 -52796.6669 309.6785 -12068.1059 -17.3940 455986.9281 1.2586 -0.0293 SMD 94800 -9.65907 -14.4831 5.10379 0 0 -234.071 PRESSURE: 94800 -11430.2 96.4226 -475.5 96.4226 -11682.3 294.494 -469.503 309.615 -13346.7 GPRESSURE: 94800 817.188 110.334 -290.09 190.186 744.475 -39.6499 -170.167 34.283 -1147.81 PRESSAVG: 94800 631.465 -1.18271 -34.0587 -1.18271 738.297 106.924 -26.6215 118.222 -1373.92 GPRESSAVG: 94800 631.224 15.1098 -39.7773 -13.2517 736.067 111.09 -21.2672 113.621 -1368.52 ENERGY: 94800 6440.3990 12242.5837 5064.7066 239.7911 -113732.6438 1408.9903 1.3927 0.0000 35315.8761 -53018.9044 309.4157 -88334.7805 -52837.4741 309.3767 -12153.0471 137.9521 455897.6516 -1.3874 -0.4082 SMD 94900 -9.73428 -14.6438 4.97095 0 0 -188.272 PRESSURE: 94900 -11368.6 -31.3935 125.083 -31.3935 -12046.4 -4.22313 132.715 -4.36507 -13232.7 GPRESSURE: 94900 890.992 44.2834 28.2474 148.924 443.622 -205.724 124.73 -244.978 -920.99 PRESSAVG: 94900 572.079 -98.5527 17.3352 -98.5527 612.083 163.58 24.2939 171.404 -1245.95 GPRESSAVG: 94900 568.46 -99.0983 22.4985 -90.062 614.508 163.045 8.16455 173.026 -1244.97 ENERGY: 94900 6511.4205 12271.3567 5106.3500 249.0353 -113214.5140 1159.7232 1.6193 0.0000 34961.6031 -52953.4059 306.3118 -87915.0090 -52776.1649 309.4179 -12215.9069 137.8746 457159.9543 -20.5948 -20.6660 SMD 95000 -10.0931 -14.0559 4.75382 0 0 -113.187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 95000 -11205.2 162.043 49.9237 162.043 -11690.9 -248.058 58.6621 -240.867 -13548.3 GPRESSURE: 95000 798.819 102.936 21.7295 96.4356 418.314 85.5431 -179.067 175.177 -1247.11 PRESSAVG: 95000 697.85 70.1709 -38.6914 70.1709 590.196 158.01 -31.3917 163.467 -1206.47 GPRESSAVG: 95000 703.987 68.1953 -41.3994 72.2057 589.675 172.072 -28.1409 155.423 -1207.95 TIMING: 95000 CPU: 2164.84, 0.0227297/step Wall: 2164.84, 0.0227297/step, 37.2831 hours remaining, 175.324219 MB of memory 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 6422.8140 12343.7409 5042.3220 232.4089 -113403.0808 1269.4929 1.6555 0.0000 35245.7573 -52844.8892 308.8014 -88090.6465 -52666.1714 309.4881 -12148.1090 -9.9913 456859.3669 27.1911 28.5715 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 -10.0311 -13.933 4.9846 0 0 -193.707 PRESSURE: 95100 -10948.5 61.4156 -198.227 61.4156 -10648.7 -370.373 -185.961 -365.647 -13139 GPRESSURE: 95100 1054.57 -125.288 -133.91 -34.3594 1172.13 -263.655 -170.597 -274.972 -924.661 PRESSAVG: 95100 642.336 50.4469 -137.078 50.4469 587.029 49.6133 -124.288 53.1074 -1228.83 GPRESSAVG: 95100 633.93 51.7743 -137.505 47.1144 589.982 44.2864 -102.829 60.5514 -1228.99 ENERGY: 95100 6296.8233 12366.2550 5071.7876 236.5086 -113522.2146 1279.5464 1.6379 0.0000 35400.1266 -52869.5292 310.1539 -88269.6558 -52682.0044 309.9102 -11578.7434 434.0149 457040.6502 0.1779 -1.6938 SMD 95200 -10.0515 -13.9528 4.79751 0 0 -129.062 PRESSURE: 95200 -11837.8 -231.594 47.215 -231.594 -11799.2 -135.776 54.9824 -129.44 -13966.9 GPRESSURE: 95200 586.87 -274.593 114.19 -122.854 526.427 -168.046 31.9141 17.0524 -1618.33 PRESSAVG: 95200 607.888 102.757 -59.6184 102.757 643.888 77.764 -51.1882 81.2324 -1219.1 GPRESSAVG: 95200 615.859 100.592 -57.0587 93.8753 649.458 76.1282 -64.4833 80.4738 -1223.46 ENERGY: 95200 6404.4815 12139.2012 5062.9495 254.5843 -113491.9830 1219.7276 1.5047 0.0000 35511.7759 -52897.7583 311.1321 -88409.5342 -52705.9224 309.9348 -12534.6282 -168.3442 457037.9632 10.8935 13.9509 SMD 95300 -10.1783 -14.2759 4.88716 0 0 -160.553 PRESSURE: 95300 -12045 207.238 178.462 207.238 -12181.4 -151.813 192.961 -151.257 -14135 GPRESSURE: 95300 90.5301 175.959 53.4689 293.951 115.096 -0.224481 52.41 -138.787 -1878.22 PRESSAVG: 95300 662.706 30.0482 39.3843 30.0482 642.931 21.8373 50.6898 28.5624 -1242.55 GPRESSAVG: 95300 653.652 38.9607 36.7158 46.7292 627.627 14.0043 51.5681 25.1559 -1233.27 ENERGY: 95300 6499.1217 12227.1062 5098.5650 261.9288 -113331.4871 1068.1963 1.2563 0.0000 35223.8791 -52951.4338 308.6097 -88175.3128 -52762.1432 310.1363 -12787.1220 -557.5300 457655.7357 21.0274 16.0041 SMD 95400 -10.2487 -14.3841 4.87606 0 0 -157.044 PRESSURE: 95400 -11169.1 432.366 195.064 432.366 -11812 -207.783 206.535 -207.84 -13270.1 GPRESSURE: 95400 1043.44 98.5142 -26.8495 351.481 684.186 -204.268 184.285 -8.82292 -1015.67 PRESSAVG: 95400 550.714 60.7608 0.288856 60.7608 551.648 39.2456 17.465 42.1145 -1091.55 GPRESSAVG: 95400 550.954 63.473 -0.603088 62.5078 547.662 43.3426 6.84283 36.3594 -1097.22 ENERGY: 95400 6483.5088 12259.8198 5019.9980 260.3863 -113674.5468 1449.9373 0.5161 0.0000 35194.3884 -53005.9921 308.3513 -88200.3805 -52816.5072 309.8347 -12083.7208 237.3186 457308.2864 3.6031 0.4659 SMD 95500 -10.4596 -14.161 5.14893 0 0 -252.186 PRESSURE: 95500 -11742 295.649 -336.858 295.649 -11674.4 34.3592 -326.83 29.0601 -12969.6 GPRESSURE: 95500 568.243 27.6494 -302.592 105.218 561.411 52.8451 -449.214 137.91 -931.771 PRESSAVG: 95500 482.407 28.9084 11.2929 28.9084 525.483 49.9662 20.5574 47.2911 -1084.74 GPRESSAVG: 95500 489.79 16.2135 14.8133 18.7998 529.961 52.0727 26.2342 51.0301 -1085.88 ENERGY: 95500 6378.8837 12266.0835 5065.7322 249.9063 -113554.7474 1218.8380 0.8478 0.0000 35338.1115 -53036.3445 309.6106 -88374.4560 -52846.7747 309.5426 -12128.6785 65.9610 457445.4350 -25.6183 -22.0417 SMD 95600 -10.2522 -14.257 5.28124 0 0 -298.497 PRESSURE: 95600 -11631.2 27.7214 -15.7466 27.7214 -11860.7 -123.51 -9.06768 -124.012 -13007.8 GPRESSURE: 95600 529.68 -29.1075 82.8408 -94.2159 293.516 85.7316 -22.0126 -116.48 -1061.35 PRESSAVG: 95600 514.625 17.9899 -99.7646 17.9899 533.358 -69.7311 -91.6096 -73.3167 -1066.26 GPRESSAVG: 95600 510.939 18.7166 -100.789 14.7976 533.043 -76.1032 -96.0875 -65.6779 -1064.17 ENERGY: 95600 6399.9818 12370.2450 5077.6609 243.3124 -113573.1683 1273.2234 0.5485 0.0000 35100.5946 -53107.6017 307.5296 -88208.1963 -52926.9722 308.9750 -12166.5799 -79.3840 457376.9677 -6.0914 -6.7285 SMD 95700 -9.73042 -14.1206 4.97292 0 0 -191.733 PRESSURE: 95700 -12026.4 432.577 -209.52 432.577 -11647.1 -281.751 -202.788 -273.716 -13369.1 GPRESSURE: 95700 221.004 282.929 -13.5406 363.313 266.587 -37.1555 -19.8668 -83.1291 -1372.85 PRESSAVG: 95700 521.343 -15.7834 -70.568 -15.7834 615.558 -36.893 -62.9469 -33.236 -1115.66 GPRESSAVG: 95700 522.599 -12.2053 -78.2455 -14.4244 624.889 -29.5436 -48.5903 -36.1819 -1118.81 ENERGY: 95700 6431.6118 12196.3088 5031.3048 238.0383 -113479.0278 1150.5671 0.6802 0.0000 35382.8535 -53047.6634 310.0026 -88430.5169 -52862.5903 309.3849 -12347.5507 -295.0872 456439.0756 7.0795 9.5596 SMD 95800 -9.45323 -14.0491 5.04122 0 0 -215.809 PRESSURE: 95800 -11780.9 149.347 -157.636 149.347 -11146.4 -262.491 -146.451 -253.165 -13380.9 GPRESSURE: 95800 679.231 -42.4368 -14.2627 -144.072 770.989 -4.76012 -143.086 -190.522 -1130.95 PRESSAVG: 95800 525.686 1.24089 -119.445 1.24089 601.663 -49.6274 -112.696 -36.1089 -1181.9 GPRESSAVG: 95800 527.723 3.84073 -114.892 8.66046 595.305 -50.7276 -111.94 -24.4323 -1174.53 ENERGY: 95800 6459.6472 12252.0439 5034.4656 251.4340 -114056.9313 1507.3074 1.0064 0.0000 35493.7984 -53057.2284 310.9746 -88551.0268 -52873.7901 309.6923 -12102.7614 106.4231 455269.0777 -18.1825 -17.1685 SMD 95900 -9.64109 -14.1148 5.25692 0 0 -291.09 PRESSURE: 95900 -11794.2 97.9057 130.294 97.9057 -11636.8 -49.2856 142.229 -37.8765 -13261.7 GPRESSURE: 95900 487.165 78.9082 98.9331 -85.7956 462.882 37.4557 114.694 -24.7313 -1180.44 PRESSAVG: 95900 516.266 11.1545 -54.7826 11.1545 749.713 -2.74383 -43.4409 3.82783 -1218.83 GPRESSAVG: 95900 510.471 3.11776 -51.4618 13.047 754.878 -2.66702 -55.9673 -11.0238 -1220.75 ENERGY: 95900 6334.3137 12370.7066 5073.9220 231.0084 -113677.1611 1262.8740 1.2102 0.0000 35230.9254 -53172.2008 308.6715 -88403.1263 -52986.8281 309.6819 -12230.9329 -76.7976 455473.6652 15.7180 14.8662 SMD 96000 -9.58672 -14.2394 4.87099 0 0 -157.367 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 96000 -12054.5 -160.456 -136.221 -160.456 -12134 182.686 -125.015 176.094 -14135.2 GPRESSURE: 96000 203.939 -228.04 -9.45689 -187.599 202.155 59.3105 -55.567 335.224 -1901.79 PRESSAVG: 96000 560.92 -24.8666 -40.5871 -24.8666 599.197 55.7862 -28.9167 57.0053 -1110.43 GPRESSAVG: 96000 561.813 -15.8883 -37.9709 -34.9523 598.606 56.7618 -23.0041 54.7506 -1111.83 TIMING: 96000 CPU: 2187.59, 0.02275/step Wall: 2187.59, 0.02275/step, 37.31 hours remaining, 175.324219 MB of memory 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 6465.8476 12299.1596 5069.8076 227.0930 -113455.9026 1131.0929 1.7815 0.0000 35098.3327 -53162.7878 307.5098 -88261.1205 -52981.6031 309.0368 -12774.5697 -498.5664 455621.0067 16.5624 16.1948 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 -9.72651 -13.9238 5.19902 0 0 -271.67 PRESSURE: 96100 -11362.9 24.3471 287.216 24.3471 -11326.9 81.8559 295.532 79.541 -12793.4 GPRESSURE: 96100 1026.67 128.053 192.545 -100.502 992.789 -76.9243 330.058 -77.2454 -588.658 PRESSAVG: 96100 595.036 -0.342722 9.23273 -0.342722 604.815 -108.138 19.2135 -111.849 -1143.11 GPRESSAVG: 96100 595.136 -6.94274 9.51148 -1.66943 605.064 -107.708 15.9494 -103.4 -1143.61 ENERGY: 96100 6330.4946 12410.7693 5093.2565 242.0352 -113623.7613 1294.5550 1.2205 0.0000 35065.6078 -53185.8224 307.2230 -88251.4302 -52998.5171 309.1757 -11827.7458 476.9338 454330.7999 18.9148 18.8640 SMD 96200 -10.1142 -13.4267 5.33917 0 0 -320.705 PRESSURE: 96200 -11913.1 -149.346 -56.6026 -149.346 -11778 369.385 -49.2238 368.616 -13551.5 GPRESSURE: 96200 440.553 51.9496 -77.6448 -145.561 601.983 231.172 -6.81155 227.106 -1203.05 PRESSAVG: 96200 513.855 -11.9185 8.70938 -11.9185 539.132 39.1754 18.2002 39.1173 -1155.97 GPRESSAVG: 96200 514.769 -4.58997 13.2475 -15.8188 539.55 34.862 10.3437 38.9854 -1160.48 ENERGY: 96200 6418.2441 12359.0804 5058.7296 261.9532 -113784.5180 1313.0931 0.8109 0.0000 35101.3039 -53271.3028 307.5358 -88372.6067 -53081.7806 308.5785 -12414.1876 -53.5055 453414.5949 -34.3289 -35.3887 LDB: ============= START OF LOAD BALANCING ============== 2200.79 LDB: ============== END OF LOAD BALANCING =============== 2200.79 SMD 96300 -10.0838 -13.1697 5.25322 0 0 -291.194 PRESSURE: 96300 -11631.6 -103.381 -88.5235 -103.381 -11214.1 105.923 -84.2293 118.28 -13150.2 GPRESSURE: 96300 786.936 -89.3189 12.8442 57.449 1015.32 125.547 208.97 -38.9415 -992.302 PRESSAVG: 96300 555.766 -42.9009 6.7606 -42.9009 600.27 11.6216 12.7496 16.913 -1061.37 GPRESSAVG: 96300 557.427 -57.6985 3.87253 -28.6252 595.794 17.6774 21.6874 17.4013 -1055.85 ENERGY: 96300 6322.6804 12333.3590 5083.0812 249.1342 -113690.0078 1196.8283 1.0738 0.0000 35226.9560 -53276.8948 308.6367 -88503.8509 -53089.9426 309.4970 -11998.6584 269.9850 453910.6778 31.5569 32.4587 LDB: ============= START OF LOAD BALANCING ============== 2203.07 LDB: TIME 2203.07 LOAD: AVG 1.56112 MAX 1.61968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28181 LDB: TIME 2203.07 LOAD: AVG 1.56112 MAX 1.61968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28181 LDB: ============== END OF LOAD BALANCING =============== 2203.07 SMD 96400 -10.1308 -13.1955 5.09763 0 0 -237.489 PRESSURE: 96400 -12207.1 25.7764 -262.87 25.7764 -11645.4 205.153 -255.562 212.188 -13700.4 GPRESSURE: 96400 362.051 83.5959 -25.8017 24.3347 545.701 145.581 -25.5539 113.981 -1477.34 PRESSAVG: 96400 672.008 20.8573 -11.5868 20.8573 574.67 13.8228 -4.80485 25.3816 -1168.16 GPRESSAVG: 96400 672.306 24.0184 -20.4594 5.9876 580.414 18.4419 -6.22432 15.213 -1168.55 ENERGY: 96400 6373.7054 12256.2404 5082.7929 218.0588 -113727.8143 1175.4989 1.2472 0.0000 35289.1426 -53331.1281 309.1815 -88620.2707 -53146.3088 309.2077 -12517.6113 -189.8641 454463.0556 26.1722 28.0580 SMD 96500 -10.2945 -13.4709 4.96907 0 0 -193.177 PRESSURE: 96500 -11710.3 -338.403 -84.2661 -338.403 -11494.6 -178.701 -78.3766 -167.486 -13411.7 GPRESSURE: 96500 395.042 -18.3017 49.4239 -237.664 550.784 -30.1431 98.89 -98.0559 -1342.04 PRESSAVG: 96500 695.718 -49.7886 53.9113 -49.7886 436.987 -60.0205 59.514 -49.8652 -1221.84 GPRESSAVG: 96500 694.405 -43.0596 64.052 -50.3994 436.851 -67.1631 48.0378 -44.0893 -1229.35 ENERGY: 96500 6412.4120 12207.8948 5105.4210 248.9198 -113738.0568 1278.4674 1.8707 0.0000 35182.9998 -53300.0713 308.2516 -88483.0711 -53119.1113 308.2062 -12205.5094 -132.0717 456290.5565 -29.7127 -32.6966 SMD 96600 -10.2299 -13.8552 4.69661 0 0 -98.8723 PRESSURE: 96600 -11207 -266.648 143.357 -266.648 -11473.4 -142.226 154.296 -136.388 -12859.5 GPRESSURE: 96600 885.783 1.24177 154.828 -121.893 678.294 -21.2272 279.342 48.8688 -682.689 PRESSAVG: 96600 755.426 -45.6073 -12.2499 -45.6073 479.332 -13.9384 -3.68349 -3.24617 -1199.55 GPRESSAVG: 96600 751.623 -55.9373 -13.4611 -33.5141 474.414 -18.6229 9.54934 -3.44722 -1199.54 ENERGY: 96600 6334.5260 12206.6710 5036.7647 241.8502 -113633.4299 1480.6440 0.4449 0.0000 35189.5291 -53143.0000 308.3088 -88332.5291 -52957.7584 308.9273 -11846.6069 293.7959 456184.4283 11.7374 8.8323 SMD 96700 -10.3387 -14.3242 4.72151 0 0 -107.87 PRESSURE: 96700 -12347.1 49.7702 -35.6814 49.7702 -11563.4 240.341 -21.6318 241.669 -13464.2 GPRESSURE: 96700 327.803 -56.9154 -29.801 36.8347 481.25 136.092 27.5183 102.861 -1132.79 PRESSAVG: 96700 645.035 34.957 96.9119 34.957 508.712 60.6306 108.471 61.5432 -1225.26 GPRESSAVG: 96700 656.192 46.5137 91.3954 24.6846 506.318 59.9925 105.463 73.4013 -1219.55 ENERGY: 96700 6429.1556 12344.7505 5031.2436 237.1304 -113876.3176 1482.0804 2.1587 0.0000 35141.6865 -53208.1119 307.8896 -88349.7985 -53024.5637 308.2991 -12458.2036 -107.9125 455829.7232 -23.8388 -19.0127 SMD 96800 -10.3175 -14.2864 4.91784 0 0 -176.421 PRESSURE: 96800 -11663.1 -47.0022 397.183 -47.0022 -11727.8 336.566 406.011 337.87 -13237.7 GPRESSURE: 96800 561.365 -44.8957 265.124 107.355 723.153 353.406 402.293 356.002 -1015.93 PRESSAVG: 96800 747.195 -26.971 109.588 -26.971 514.885 40.3756 120.986 43.2632 -1218.95 GPRESSAVG: 96800 743.045 -27.5319 110.978 -30.0952 516.253 45.491 121.276 30.8477 -1217.33 ENERGY: 96800 6345.6007 12304.8351 5051.2126 244.3750 -113869.5050 1366.4059 0.9910 0.0000 35375.0122 -53181.0727 309.9339 -88556.0849 -52993.7953 309.3825 -12209.5346 89.5284 455081.3608 14.3769 13.9891 SMD 96900 -9.86889 -13.6437 4.51536 0 0 -36.949 PRESSURE: 96900 -11362.4 -68.9805 354.488 -68.9805 -12097.6 71.9535 358.985 63.4157 -13077.8 GPRESSURE: 96900 904.061 160.524 447.927 -130.69 395.623 29.5227 422.181 97.7474 -737.195 PRESSAVG: 96900 604.886 -72.3775 138.018 -72.3775 476.904 124.786 144.161 118.14 -1123.52 GPRESSAVG: 96900 605.511 -71.0406 138.208 -64.9048 478.614 121.623 139.873 123.861 -1132.64 ENERGY: 96900 6372.0204 12281.3303 5118.0123 258.4199 -113860.8833 1292.4689 0.8588 0.0000 35332.5409 -53205.2317 309.5617 -88537.7727 -53020.8827 309.6390 -12179.2725 187.4963 454483.8037 -13.9098 -16.1704 SMD 97000 -9.63876 -13.8538 4.51631 0 0 -37.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 97000 -11632.6 92.6411 138.341 92.6411 -11941.2 -299.345 143.606 -311.045 -13703.6 GPRESSURE: 97000 576.898 -3.31254 126.492 46.978 432.272 80.4639 178.183 -11.3519 -1443.86 PRESSAVG: 97000 726.215 -23.7798 170.369 -23.7798 414.834 -74.0947 174.591 -84.2845 -1191.27 GPRESSAVG: 97000 727.029 -37.2824 176.357 -21.3475 416.68 -66.9227 177.676 -73.7769 -1174.32 TIMING: 97000 CPU: 2210.32, 0.0227294/step Wall: 2210.32, 0.0227294/step, 37.2699 hours remaining, 175.324219 MB of memory 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 6402.1295 12255.6360 5081.0056 232.3419 -113550.3611 1202.8184 0.8347 0.0000 35175.8867 -53199.7083 308.1892 -88375.5950 -53015.3033 309.5397 -12425.7934 -144.8954 454747.6810 -16.7409 -10.2023 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 -9.81763 -13.6826 4.8999 0 0 -171.232 PRESSURE: 97100 -11534.6 93.456 122.378 93.456 -11414.8 -463.896 119.379 -466.031 -13266.6 GPRESSURE: 97100 601.536 212.653 44.5625 186.605 807.256 -209.375 112.321 -77.5161 -1059.96 PRESSAVG: 97100 676.249 61.3858 143.169 61.3858 450.537 43.0151 143.992 37.473 -1099.97 GPRESSAVG: 97100 671.094 59.5905 137.301 52.8273 453.473 38.7343 141.381 24.2547 -1116.49 ENERGY: 97100 6359.1275 12309.3038 4989.8821 256.4658 -113508.4293 1320.2603 1.1728 0.0000 35154.9296 -53117.2873 308.0056 -88272.2169 -52930.2404 308.5576 -12072.0150 116.2773 454862.8589 8.9401 2.6921 SMD 97200 -9.9942 -13.2039 5.0562 0 0 -225.876 PRESSURE: 97200 -12433.6 42.4718 334.316 42.4718 -12303.3 3.42184 344.796 4.56018 -13409.5 GPRESSURE: 97200 92.1314 147.027 151.339 -13.1179 279.811 -93.1676 137.848 -15.4691 -1164.24 PRESSAVG: 97200 656.692 41.1147 121.779 41.1147 477.602 15.9826 125.871 17.0957 -1133.12 GPRESSAVG: 97200 654.44 45.3058 120.356 52.1037 475.172 13.6244 125.042 10.6578 -1128.97 ENERGY: 97200 6407.1857 12274.9833 5044.6820 278.8475 -113633.3617 1239.1446 1.6281 0.0000 35327.5698 -53059.3208 309.5182 -88386.8906 -52866.8196 310.0491 -12715.4387 -264.1006 455044.7575 0.3918 0.2145 SMD 97300 -9.87885 -13.4906 4.90853 0 0 -174.923 PRESSURE: 97300 -11812.9 -38.0361 -31.4213 -38.0361 -11981.2 -21.0963 -36.6811 -19.3259 -12994.8 GPRESSURE: 97300 739.462 90.6518 -153.281 35.8404 649.097 -33.4992 -71.2449 -134.025 -667.098 PRESSAVG: 97300 659.45 -23.7812 152.423 -23.7812 498.27 16.3691 156.529 18.1748 -1148.11 GPRESSAVG: 97300 659.071 -16.0756 160.019 -15.0869 504.459 13.3922 157.419 19.1492 -1145.53 ENERGY: 97300 6493.6217 12228.0888 5108.4647 234.1139 -113779.6894 1496.4805 3.0457 0.0000 35153.1792 -53062.6949 307.9903 -88215.8741 -52879.8574 309.3194 -12263.0001 240.4871 454589.0490 3.2031 5.9985 SMD 97400 -9.66855 -13.9563 4.77192 0 0 -127.815 PRESSURE: 97400 -11502.8 380.917 184.935 380.917 -12253.5 170.894 182.249 166.363 -13329.1 GPRESSURE: 97400 690.15 245.001 210.068 86.195 210.186 52.0544 29.6083 95.2117 -1251.89 PRESSAVG: 97400 663.078 40.4604 59.0704 40.4604 526.154 -29.1506 55.786 -31.5607 -1171.81 GPRESSAVG: 97400 667.041 48.0342 49.8728 19.0039 514.296 -23.8342 63.599 -40.7107 -1185.69 ENERGY: 97400 6457.3730 12188.5418 5102.4903 232.0676 -113508.6074 1125.0186 3.4269 0.0000 35370.7558 -53028.9334 309.8966 -88399.6893 -52844.5209 309.8843 -12361.8222 -117.1836 454679.8955 5.8080 -1.4523 SMD 97500 -9.80207 -13.8067 4.62113 0 0 -75.7771 PRESSURE: 97500 -11815.4 -159.107 26.4643 -159.107 -11667.4 11.4973 26.0674 11.0035 -13559.1 GPRESSURE: 97500 544.723 -4.69536 31.0393 -65.1653 501.027 -122.143 35.208 64.5666 -1423.6 PRESSAVG: 97500 739.216 58.6057 25.7587 58.6057 426.744 -23.1812 25.4843 -25.5606 -1050.47 GPRESSAVG: 97500 734.912 46.9168 25.8235 76.9577 432.74 -29.5715 24.6774 -13.9132 -1045.05 ENERGY: 97500 6426.7591 12344.0399 5062.2020 240.3996 -113766.7745 1255.6131 3.1682 0.0000 35425.8438 -53008.7488 310.3792 -88434.5926 -52824.4812 310.0473 -12347.2949 -125.9491 454720.6447 38.4965 40.8670 SMD 97600 -10.23 -13.9347 5.00614 0 0 -209.876 PRESSURE: 97600 -11478.6 -46.9709 251.482 -46.9709 -11872.9 112.269 255.036 114.482 -13177.2 GPRESSURE: 97600 538.376 178.724 232.597 44.3865 554.38 166.807 322.218 111.348 -1422.57 PRESSAVG: 97600 693.202 12.207 114.376 12.207 548.245 43.1716 116.57 44.3991 -1213.46 GPRESSAVG: 97600 695.855 19.0213 122.47 2.25452 548.855 46.9348 113.153 45.7666 -1203.9 ENERGY: 97600 6376.0157 12271.6908 5047.9000 229.0362 -113400.3073 1198.4647 1.7986 0.0000 35274.2049 -53001.1963 309.0506 -88275.4012 -52810.8614 309.9917 -12176.2234 -109.9373 455774.6393 9.3296 13.6036 SMD 97700 -9.85928 -14.5225 5.04575 0 0 -223.984 PRESSURE: 97700 -11061.8 218.125 86.659 218.125 -12039.9 -30.5587 87.3116 -24.5122 -12998.3 GPRESSURE: 97700 943.613 195.115 91.1692 238.727 386.233 -145.914 160.104 150.355 -1050.89 PRESSAVG: 97700 545.526 -42.1041 100.243 -42.1041 474.696 -60.2866 102.919 -54.8721 -1191.13 GPRESSAVG: 97700 542.211 -38.5365 103.482 -44.4028 478.455 -54.3371 110.484 -56.6087 -1200.12 ENERGY: 97700 6408.5166 12356.3982 5055.1193 233.4013 -113898.3391 1358.3844 0.6855 0.0000 35428.6027 -53057.2311 310.4034 -88485.8338 -52877.5265 309.7058 -12033.3265 92.9869 456113.2227 -56.9693 -59.8187 SMD 97800 -10.2274 -14.4047 4.70669 0 0 -106.541 PRESSURE: 97800 -11750.1 -117.24 353.94 -117.24 -12381.8 -70.6876 355.943 -70.1559 -13217.1 GPRESSURE: 97800 611.561 -17.3782 302.081 -86.686 280.465 -22.1883 306.053 -49.1406 -1228.44 PRESSAVG: 97800 685.253 -19.3331 71.2252 -19.3331 485.651 -1.09451 72.7336 3.21961 -1109.15 GPRESSAVG: 97800 692.314 -31.0467 69.6452 -19.2293 484.509 -6.65667 65.8306 -2.06866 -1110.22 ENERGY: 97800 6387.7105 12361.1461 5052.5622 240.1151 -113875.8777 1347.1402 0.8936 0.0000 35393.0407 -53093.2694 310.0918 -88486.3101 -52909.6474 310.5917 -12449.6681 -112.1369 456227.5506 20.5844 22.2002 SMD 97900 -10.1795 -13.7128 4.75485 0 0 -123.619 PRESSURE: 97900 -11803.8 -175.529 123.911 -175.529 -11939.9 -277.767 127.157 -274.655 -14062.7 GPRESSURE: 97900 308.021 -80.3762 184.416 -83.159 473.343 11.375 307.143 -114.134 -1922.77 PRESSAVG: 97900 665.836 -0.224853 174.721 -0.224853 550.86 -55.6615 175.416 -53.9849 -1176.74 GPRESSAVG: 97900 661.733 11.7862 173.772 -0.301653 547.882 -50.4144 169.796 -59.5977 -1182.73 ENERGY: 97900 6469.7746 12356.4410 5022.0574 254.4777 -113537.4591 1118.3407 0.8228 0.0000 35229.7398 -53085.8049 308.6611 -88315.5448 -52901.9452 309.7730 -12602.1395 -380.4698 456409.7601 13.3183 8.9608 SMD 98000 -9.91203 -13.7576 4.82596 0 0 -148.67 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 98000 -11604.6 607.262 368.408 607.262 -12018.3 -344.239 370.397 -333.806 -12805.5 GPRESSURE: 98000 685.982 314.495 193.745 302.262 465.362 -16.7644 356.995 -270.791 -836.993 PRESSAVG: 98000 666.964 110.47 246.201 110.47 531.641 -41.4256 250.753 -35.1754 -1153.08 GPRESSAVG: 98000 672.31 110.378 242.076 108.353 530.691 -37.7057 244.666 -28.8057 -1150.19 TIMING: 98000 CPU: 2233.09, 0.0227752/step Wall: 2233.09, 0.0227752/step, 37.3387 hours remaining, 175.324219 MB of memory 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 6338.7416 12303.2524 5068.2430 239.3958 -113437.2155 1285.2221 1.0981 0.0000 35094.1973 -53107.0651 307.4735 -88201.2624 -52920.0996 308.9724 -12142.8164 104.7836 455647.7361 15.1754 17.6032 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 -9.60011 -14.2755 5.05645 0 0 -229.089 PRESSURE: 98100 -11177.3 559.097 204.29 559.097 -10842 -70.9285 198.812 -70.6847 -12292.6 GPRESSURE: 98100 1136.53 112.011 90.6065 93.0075 1371.65 -20.8324 -12.7274 79.1959 -332.415 PRESSAVG: 98100 523.793 196.466 83.9991 196.466 570.936 -156.178 82.5682 -148.596 -1194.83 GPRESSAVG: 98100 531.691 194.276 79.2681 197.058 575.098 -160.22 93.8824 -148.431 -1188.33 ENERGY: 98100 6281.2705 12374.2446 5042.2559 228.7560 -113966.8239 1643.2827 0.6557 0.0000 35334.0112 -53062.3473 309.5746 -88396.3585 -52875.9809 308.9555 -11437.2634 725.2554 455493.7528 -33.3681 -27.1788 SMD 98200 -9.74042 -14.4405 5.20903 0 0 -282.444 PRESSURE: 98200 -12516 297.394 56.8148 297.394 -12319.7 -0.429574 53.2999 11.039 -14152.9 GPRESSURE: 98200 -193.991 41.3543 136.242 105.558 -78.1577 119.108 3.33446 13.0302 -2068.54 PRESSAVG: 98200 451.405 14.5253 122.558 14.5253 726.48 -60.9076 117.808 -55.9111 -1183.87 GPRESSAVG: 98200 452.262 10.3081 127.359 26.1375 716.47 -72.2303 113.94 -52.2645 -1185.4 ENERGY: 98200 6462.6593 12156.6874 5046.4841 247.8250 -113346.1313 1050.0579 1.2310 0.0000 35263.8447 -53117.3419 308.9599 -88381.1866 -52936.3363 309.6644 -12996.2191 -780.2304 457738.2006 -1.9950 -5.5543 SMD 98300 -9.95981 -14.1652 4.75998 0 0 -126.792 PRESSURE: 98300 -12275.2 34.0209 137.122 34.0209 -11663.4 -588.697 130.161 -573.005 -13598 GPRESSURE: 98300 139.708 48.0426 187.325 22.0359 435.218 -320.058 77.709 -318.597 -1621.57 PRESSAVG: 98300 430.694 -37.403 124.498 -37.403 671.217 -53.4894 117.823 -39.3706 -992.18 GPRESSAVG: 98300 412.857 -36.9959 124.42 -43.0092 675.221 -37.5437 119.972 -42.1081 -998.179 ENERGY: 98300 6386.0710 12236.5816 5044.9722 256.1303 -113366.9747 1024.7539 1.5029 0.0000 35173.5000 -53243.4627 308.1683 -88416.9627 -53062.3470 309.2452 -12512.2397 -348.8798 458118.8863 36.5772 29.9663 SMD 98400 -10.0521 -13.963 4.74876 0 0 -123.241 PRESSURE: 98400 -12158.1 177.065 -137.377 177.065 -11474.8 -88.6828 -141.899 -78.6846 -13495.4 GPRESSURE: 98400 273.032 -103.844 81.0249 61.8086 605.757 -33.6094 115.076 -4.60634 -1211.33 PRESSAVG: 98400 468.276 8.72469 70.8864 8.72469 547.29 -71.3485 63.0341 -57.1387 -1105.93 GPRESSAVG: 98400 466.204 12.327 74.9686 12.6712 556.529 -74.3396 56.7887 -49.0761 -1105.3 ENERGY: 98400 6385.9210 12343.5395 5031.1015 264.5633 -113635.9032 1322.6975 1.4983 0.0000 35072.8430 -53213.7392 307.2864 -88286.5821 -53032.3169 308.4439 -12376.1088 -110.8458 457686.2136 -30.1219 -27.5223 SMD 98500 -10.2577 -14.513 5.08121 0 0 -239.08 PRESSURE: 98500 -11500.2 270.778 -147.334 270.778 -11144.3 -84.6294 -151.944 -74.5553 -12698 GPRESSURE: 98500 854.951 236.526 45.7727 312.468 816.742 -72.0257 29.5924 5.32136 -219.137 PRESSAVG: 98500 339.79 20.7867 146.767 20.7867 552.209 -17.8753 140.224 -8.43574 -1032.85 GPRESSAVG: 98500 349.559 18.1057 139.707 10.8505 540.816 -18.4069 144.603 -11.3529 -1027.15 ENERGY: 98500 6392.9026 12275.9704 5047.8720 227.6003 -113579.2354 1353.4891 1.6758 0.0000 35047.8257 -53231.8994 307.0673 -88279.7251 -53056.5467 308.4739 -11780.8245 484.1856 457529.7210 -46.9517 -45.5914 SMD 98600 -10.1416 -14.379 4.93009 0 0 -186.931 PRESSURE: 98600 -11644 -199.236 -272.777 -199.236 -12281.9 78.1992 -272.206 88.4412 -13369.5 GPRESSURE: 98600 408.838 -109.993 -55.7148 3.43238 63.5022 -151.049 -53.5648 113.789 -1222.5 PRESSAVG: 98600 455.862 8.79151 -47.759 8.79151 613.99 -104.46 -48.1763 -94.6274 -1017.81 GPRESSAVG: 98600 441.991 2.20186 -46.1126 8.50691 615.564 -104.089 -36.0018 -98.1993 -1017.6 ENERGY: 98600 6416.2226 12213.4739 5006.3187 248.2555 -113502.6229 1257.2197 2.4331 0.0000 35082.3113 -53276.3882 307.3694 -88358.6995 -53094.1326 308.4379 -12431.7835 -250.0544 458640.2789 17.3466 13.3193 SMD 98700 -10.2499 -14.6859 4.62237 0 0 -80.3785 PRESSURE: 98700 -10898.6 -202.139 25.1057 -202.139 -11581.3 91.5032 16.4366 97.9219 -12600.8 GPRESSURE: 98700 1220.54 -7.78268 138.207 -81.4912 893.103 117.477 249.339 41.3801 -646.293 PRESSAVG: 98700 459.785 50.9523 95.4365 50.9523 582.064 59.2764 92.5763 66.9951 -1096.29 GPRESSAVG: 98700 461.75 60.1288 102.439 54.9454 589.147 48.6592 79.0052 72.3851 -1103.36 ENERGY: 98700 6300.4682 12213.3280 5028.3783 242.7935 -113625.8292 1516.3997 2.6357 0.0000 35072.4663 -53249.3594 307.2831 -88321.8257 -53063.2257 306.9497 -11693.5788 489.1168 457179.3889 -18.1462 -17.4881 SMD 98800 -10.6599 -14.8391 4.56497 0 0 -60.7833 PRESSURE: 98800 -11578.1 30.0341 -521.156 30.0341 -11524.6 -206.863 -528.346 -195.342 -13582.7 GPRESSURE: 98800 159.105 45.4355 -288.21 12.0164 606.938 -118.486 -86.0474 -94.4747 -1610.06 PRESSAVG: 98800 482.623 -25.7985 -22.3193 -25.7985 661.801 -61.477 -29.742 -50.249 -1170.76 GPRESSAVG: 98800 489.894 -29.8991 -25.027 -28.3563 652.313 -54.0568 -32.9123 -56.0655 -1163.27 ENERGY: 98800 6333.1332 12304.1749 5011.2825 231.9933 -113371.4264 1271.7379 1.3149 0.0000 34951.9609 -53265.8288 306.2273 -88217.7897 -53081.0470 307.3701 -12228.4859 -281.3408 457845.3139 -8.7797 -7.0226 SMD 98900 -10.3925 -14.416 4.51323 0 0 -43.157 PRESSURE: 98900 -11660.8 201.873 -177.302 201.873 -11048.8 -290.76 -197.012 -281.896 -13616.1 GPRESSURE: 98900 253.975 280.413 -57.1418 185.188 657.677 -163.962 130.099 -150.694 -1519.6 PRESSAVG: 98900 381.115 57.6951 -50.6229 57.6951 701.995 34.4553 -64.3006 45.7884 -1119.45 GPRESSAVG: 98900 384.867 62.3794 -56.5545 64.5358 700.138 33.413 -55.8498 36.111 -1121.15 ENERGY: 98900 6356.1172 12218.8294 5033.7462 233.7298 -113349.2139 1125.1680 3.1967 0.0000 35277.9857 -53100.4409 309.0838 -88378.4265 -52911.8514 308.4381 -12108.5696 -202.6510 458337.8505 -12.1145 -12.0478 SMD 99000 -10.4686 -13.9954 4.76009 0 0 -129.261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 99000 -11880.9 -293.805 98.4522 -293.805 -12405.7 -138.424 81.6266 -131.798 -13792.9 GPRESSURE: 99000 337.14 -158.726 33.018 -232.028 -216.442 14.1785 67.7935 -25.238 -1661.82 PRESSAVG: 99000 592.973 45.5156 -17.1679 45.5156 643.406 -51.5941 -35.3918 -47.5428 -1259.16 GPRESSAVG: 99000 591.047 39.2695 -20.0972 31.9911 643.117 -51.741 -33.3115 -29.7148 -1254.54 TIMING: 99000 CPU: 2255.9, 0.0228045/step Wall: 2255.9, 0.0228045/step, 37.3804 hours remaining, 175.324219 MB of memory 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 6449.8556 12223.8834 5006.3872 241.9504 -113174.1253 1015.0865 3.2571 0.0000 35100.2975 -53133.4075 307.5270 -88233.7050 -52950.8575 308.2123 -12693.1673 -513.7071 457578.9182 -7.5948 -6.7915 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 -10.5498 -13.9359 4.91517 0 0 -183.483 PRESSURE: 99100 -11593.4 -233.955 170.78 -233.955 -11908.5 -129.941 155.337 -128.733 -13383 GPRESSURE: 99100 542.383 110.216 -16.1675 -103.644 403.453 -77.726 48.0026 -86.8562 -1496.3 PRESSAVG: 99100 652.932 12.5419 -28.4978 12.5419 571.164 2.68636 -44.2434 3.83523 -1221.49 GPRESSAVG: 99100 651.506 11.4794 -28.4603 26.1746 575.845 -5.60393 -44.2415 -2.25463 -1217.97 ENERGY: 99100 6358.8381 12234.5539 5006.1429 253.9020 -113132.9843 1089.7587 2.5181 0.0000 35134.2432 -53053.0275 307.8244 -88187.2707 -52863.6612 308.4906 -12294.9968 -183.4889 457365.0301 0.8672 3.1286 SMD 99200 -10.1553 -14.1132 4.85512 0 0 -162.969 PRESSURE: 99200 -11630.2 -247.858 216.129 -247.858 -12130.9 -144.867 202.74 -137.464 -12793.2 GPRESSURE: 99200 604.346 -79.8158 -35.0459 -133.607 517.513 -47.9507 206.449 -73.9031 -765.26 PRESSAVG: 99200 550.291 -8.54051 -12.8388 -8.54051 563.167 -4.26354 -26.1316 1.416 -1079.92 GPRESSAVG: 99200 549.7 5.31097 -11.854 -17.7595 570.727 0.593729 -23.3458 1.86588 -1087.36 ENERGY: 99200 6333.9462 12305.5365 5056.6200 235.1522 -113646.6333 1372.9964 2.0861 0.0000 35279.3522 -53060.9437 309.0957 -88340.2959 -52872.6386 308.4717 -12184.7563 118.8663 456223.6136 11.1793 11.0236 SMD 99300 -10.1775 -14.0782 4.80803 0 0 -146.958 PRESSURE: 99300 -12405 12.574 -426.467 12.574 -12184 203.108 -430.644 225.78 -13884.4 GPRESSURE: 99300 -43.4719 128.696 -178.162 1.76934 152.462 178.268 -136.128 270.584 -1566.59 PRESSAVG: 99300 613.424 -101.547 53.3012 -101.547 519.312 74.3926 44.491 91.1564 -1152.44 GPRESSAVG: 99300 616.609 -111.172 51.7727 -101.405 514.372 71.8265 34.7253 93.0774 -1148.59 ENERGY: 99300 6465.9108 12252.8044 5064.6739 255.0763 -113387.2764 1059.3805 2.4109 0.0000 35198.0696 -53088.9500 308.3836 -88287.0196 -52902.2481 308.9963 -12824.4724 -485.8665 456608.6048 -6.5671 -5.8699 SMD 99400 -10.2566 -14.269 5.03191 0 0 -225.079 PRESSURE: 99400 -11220.2 -175.288 -12.679 -175.288 -11560.9 -59.6942 -21.9001 -42.0956 -13474.1 GPRESSURE: 99400 787.343 -148.035 -239.863 -248.491 547.226 -9.96344 -3.52519 99.3669 -1223.19 PRESSAVG: 99400 622.504 -109.875 78.5534 -109.875 605.191 22.2603 71.1859 43.4943 -1184.44 GPRESSAVG: 99400 624.976 -103.159 84.7403 -108.648 590.943 31.9313 65.2893 39.3256 -1181.32 ENERGY: 99400 6405.1578 12323.9763 5036.9136 238.0694 -113405.3834 1212.2592 1.7066 0.0000 35059.0427 -53128.2577 307.1655 -88187.3004 -52953.5439 309.0829 -12085.0543 37.1263 455927.7683 14.4194 11.5321 SMD 99500 -10.4959 -14.7395 5.07217 0 0 -239.415 PRESSURE: 99500 -11955.9 79.4217 31.5788 79.4217 -12044.2 55.7456 21.0548 64.2215 -13875.3 GPRESSURE: 99500 421.384 42.6304 20.6972 54.0097 544.42 38.2428 -10.5103 212.193 -1790.35 PRESSAVG: 99500 651.631 -31.1301 28.4988 -31.1301 609.364 81.9573 19.4427 94.4174 -1237.05 GPRESSAVG: 99500 646.83 -39.8004 28.1597 -27.324 617.971 78.5721 33.4789 100.542 -1242.58 ENERGY: 99500 6422.7166 12259.8117 4991.2693 249.9226 -113593.7354 1160.0817 0.7991 0.0000 35365.3191 -53143.8153 309.8489 -88509.1344 -52950.1667 309.0233 -12625.1338 -274.8496 456699.9840 7.9811 7.4052 SMD 99600 -10.7547 -14.279 4.82043 0 0 -152.308 PRESSURE: 99600 -11581.9 287.081 -186.044 287.081 -11517.3 -54.6324 -199.345 -39.3757 -13724.2 GPRESSURE: 99600 735.086 12.2008 -82.7761 56.529 939.696 27.4715 -239.565 54.3127 -1347.08 PRESSAVG: 99600 528.383 17.624 67.1727 17.624 609.121 87.9667 53.2359 98.7381 -1220.68 GPRESSAVG: 99600 527.133 10.7135 67.155 10.5488 619.934 76.531 51.7505 92.3023 -1220.97 ENERGY: 99600 6486.9679 12304.0856 5014.5661 243.2143 -113597.5317 1336.0904 1.9689 0.0000 35130.4840 -53080.1544 307.7915 -88210.6384 -52901.0679 309.9005 -12274.4601 109.2344 455933.5294 -27.7251 -24.6343 SMD 99700 -10.394 -14.0178 4.81286 0 0 -150.027 PRESSURE: 99700 -11933.6 428.826 64.0059 428.826 -11389.9 62.4736 55.5368 71.3274 -13276.7 GPRESSURE: 99700 541.802 263.882 -50.8343 163.121 701.458 -101.619 77.2866 221.026 -1072.56 PRESSAVG: 99700 509.123 -10.5893 110.304 -10.5893 617.168 18.745 98.2774 29.4607 -1075.37 GPRESSAVG: 99700 512.093 -9.03446 103.854 -12.2884 611.246 20.6537 101.677 31.0158 -1070.88 ENERGY: 99700 6457.1000 12313.9106 5037.8661 238.8407 -113493.2857 1239.7877 2.0401 0.0000 35187.2050 -53016.5355 308.2884 -88203.7405 -52830.8220 309.1867 -12200.0521 56.9012 456391.1755 16.9730 17.4864 SMD 99800 -10.6005 -14.319 4.76324 0 0 -133.135 PRESSURE: 99800 -11823.6 221.435 112.093 221.435 -11273.6 221.225 102.631 227.136 -13165.8 GPRESSURE: 99800 545.603 95.8965 36.2779 47.3233 994.509 214.436 134.061 279.505 -1153.08 PRESSAVG: 99800 475.516 -64.8171 162.278 -64.8171 666.442 -13.1176 150.714 -5.77793 -1089.61 GPRESSAVG: 99800 477.823 -63.693 164.438 -51.6682 665.674 -16.0233 159.724 -3.72375 -1100.89 ENERGY: 99800 6450.0756 12242.5087 5045.5123 248.0403 -113654.6711 1267.2219 2.9176 0.0000 35313.6930 -53084.7018 309.3966 -88398.3947 -52901.9068 309.1462 -12087.6498 129.0089 456472.3884 17.4479 14.2029 SMD 99900 -10.3578 -14.5753 4.67971 0 0 -104.464 PRESSURE: 99900 -11550.9 79.1928 369.185 79.1928 -11103 -56.7823 360.718 -45.428 -12978.2 GPRESSURE: 99900 732.062 -99.7466 249.497 117.85 1295.01 -46.4736 136.475 53.7917 -962.7 PRESSAVG: 99900 617.298 -35.0667 116.761 -35.0667 650.898 21.7994 110.337 32.5307 -1234.43 GPRESSAVG: 99900 607.627 -29.9665 115.555 -46.3017 657.957 31.0968 92.0853 28.2619 -1227.45 ENERGY: 99900 6328.9850 12303.3018 5053.9723 225.3769 -113543.2271 1323.1963 1.9490 0.0000 35217.8536 -53088.5922 308.5569 -88306.4458 -52901.1226 309.3715 -11877.3852 354.7916 456466.1966 11.2554 12.7110 SMDTITLE: TS CURRENT_POSITION FORCE SMD 100000 -10.5284 -14.3596 4.93582 0 0 -193.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 100000 -11952.6 -212.204 217.731 -212.204 -11487.6 3.33962 213.219 12.4407 -13095.4 GPRESSURE: 100000 488.107 -136.682 76.0938 -136.873 730.838 -94.3677 8.52813 -57.7756 -1176.24 PRESSAVG: 100000 547.553 32.4829 220.735 32.4829 538.029 58.8746 212.941 70.8894 -1105.6 GPRESSAVG: 100000 546.981 31.2485 214.47 42.4707 543.843 55.3684 209.53 75.6922 -1109.03 TIMING: 100000 CPU: 2278.67, 0.0227761/step Wall: 2278.67, 0.0227761/step, 37.3275 hours remaining, 175.324219 MB of memory 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 6367.5676 12175.6466 5001.3308 244.4477 -113452.6536 1175.1102 2.0564 0.0000 35329.0561 -53157.4382 309.5312 -88486.4943 -52968.9474 309.1677 -12178.5450 14.2353 456830.8961 -6.6739 -6.0683 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 -10.4893 -14.0165 4.73067 0 0 -122.862 PRESSURE: 100100 -12036.7 -231.675 294.756 -231.675 -11939.5 399.632 288.442 414.809 -13050.6 GPRESSURE: 100100 436.153 -88.675 189.458 -341.625 733.31 140.707 217.339 265.75 -1168.95 PRESSAVG: 100100 745.712 -72.1965 185.322 -72.1965 565.477 72.102 178.658 82.1747 -1169.19 GPRESSAVG: 100100 748.907 -66.9454 194.61 -76.2475 554.736 73.0119 175.771 77.6522 -1170.21 ENERGY: 100100 6462.5110 12234.3103 5034.4394 241.4178 -113564.4288 1321.9270 1.2061 0.0000 35095.0681 -53173.5490 307.4812 -88268.6172 -52993.4909 309.0762 -12342.2594 0.1719 455675.3083 47.3322 44.4769 SMD 100200 -10.409 -14.2756 5.04297 0 0 -231.702 PRESSURE: 100200 -12165.2 -61.0061 298.347 -61.0061 -12129.3 99.7715 296.564 113.169 -13647 GPRESSURE: 100200 374.195 4.94377 222.005 4.1304 317.673 74.6831 189.957 -123.051 -1595.32 PRESSAVG: 100200 703.169 -72.4729 129.663 -72.4729 510.18 96.9064 125.683 109.685 -1235.61 GPRESSAVG: 100200 703.914 -74.8532 132.744 -78.43 510.746 89.4745 134.53 113.582 -1228.86 ENERGY: 100200 6420.3300 12198.3482 5059.5625 254.3206 -113499.5928 1182.0558 0.5181 0.0000 35266.7564 -53117.7013 308.9854 -88384.4577 -52932.1835 309.1138 -12647.1457 -301.1508 457176.2334 -7.4219 -4.7322 LDB: ============= START OF LOAD BALANCING ============== 2291.92 LDB: ============== END OF LOAD BALANCING =============== 2291.92 SMD 100300 -10.4513 -14.1769 4.6968 0 0 -111.792 PRESSURE: 100300 -10944 -179.294 228.492 -179.294 -11626.3 359.165 230.895 374.838 -13033.7 GPRESSURE: 100300 988.501 -16.5995 35.2317 -22.8238 947.754 293.271 54.0752 245.135 -1012.29 PRESSAVG: 100300 761.898 -59.4443 92.4137 -59.4443 535.395 126.053 93.5194 141.49 -1285.25 GPRESSAVG: 100300 754.672 -68.6087 84.4815 -58.4542 538.949 137.046 97.206 136.426 -1291.8 ENERGY: 100300 6361.2094 12302.8793 5025.3775 256.0246 -113825.4062 1412.2709 0.7881 0.0000 35333.8229 -53133.0336 309.5730 -88466.8565 -52941.3320 308.8707 -11868.0141 307.9872 456313.8925 4.0127 0.6079 LDB: ============= START OF LOAD BALANCING ============== 2294.22 LDB: TIME 2294.22 LOAD: AVG 1.55735 MAX 1.63423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27747 LDB: TIME 2294.22 LOAD: AVG 1.55735 MAX 1.63423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27747 LDB: ============== END OF LOAD BALANCING =============== 2294.22 SMD 100400 -10.8049 -14.2498 4.91502 0 0 -187.946 PRESSURE: 100400 -11001.8 -122.543 267.254 -122.543 -11377.3 209.562 271.162 218.923 -13055 GPRESSURE: 100400 1039.88 114.815 144.248 107.72 1065.83 -150.546 55.6178 66.143 -914.861 PRESSAVG: 100400 799.28 -15.0644 80.4235 -15.0644 529.588 100.86 86.9325 114.759 -1350.82 GPRESSAVG: 100400 798.919 -8.98519 85.2683 -9.77836 519.217 104.363 72.6411 112.384 -1348.25 ENERGY: 100400 6357.0000 12324.6463 5037.4724 243.4399 -113515.9421 1253.0390 0.8707 0.0000 35336.7755 -52962.6982 309.5989 -88299.4738 -52782.9369 309.8417 -11811.3424 396.9521 456111.3086 -7.3181 -10.0363 SMD 100500 -10.776 -13.9393 5.24461 0 0 -302.793 PRESSURE: 100500 -11696.9 -333.145 426.94 -333.145 -12128.1 161.342 425.684 175.982 -13481.6 GPRESSURE: 100500 257.746 -101.002 341.577 -70.7861 145.718 17.6602 368.987 75.5069 -1790.97 PRESSAVG: 100500 669.914 -86.8192 197.911 -86.8192 411.166 77.285 200.634 88.8808 -1175.26 GPRESSAVG: 100500 678.846 -86.2683 188.448 -97.4636 412.069 66.9793 211.521 100.727 -1174.26 ENERGY: 100500 6337.8488 12237.2320 5064.2079 258.7492 -113277.7500 1037.4303 1.0235 0.0000 35343.0384 -52998.2199 309.6537 -88341.2584 -52807.1765 309.0565 -12435.5184 -462.5021 457019.5484 -31.3946 -27.7811 SMD 100600 -10.2829 -13.8625 5.15914 0 0 -273.45 PRESSURE: 100600 -11253.2 87.5034 66.9699 87.5034 -11150.5 163.237 73.7961 179.169 -13462.9 GPRESSURE: 100600 631.213 -19.311 31.5552 174.636 727.731 149.829 109.124 137.118 -1525.61 PRESSAVG: 100600 692.544 -86.538 118.092 -86.538 631.801 25.0755 121.291 37.878 -1280.99 GPRESSAVG: 100600 691.725 -89.3949 130.158 -77.5396 638.311 30.9425 121.785 24.5251 -1279.65 ENERGY: 100600 6428.7003 12213.6493 5071.9986 245.5388 -113232.4920 1050.5809 1.0397 0.0000 35230.8081 -52990.1763 308.6704 -88220.9844 -52801.5306 309.4175 -11955.5144 -55.5560 456559.8825 14.4515 16.7966 SMD 100700 -9.79955 -14.0259 4.83829 0 0 -162.333 PRESSURE: 100700 -11739.9 -180.116 253.951 -180.116 -11992.3 450.973 260.08 459.711 -13912.5 GPRESSURE: 100700 446.145 -42.5703 235.834 -0.714904 490.158 232.918 104.23 283.983 -1646.63 PRESSAVG: 100700 544.138 -84.5853 100.958 -84.5853 621.332 117.895 103.952 128.29 -1302.13 GPRESSAVG: 100700 555.992 -89.4638 98.1063 -91.4053 620.347 121.03 106.943 140.734 -1304.85 ENERGY: 100700 6486.5634 12343.3207 5042.7918 247.0882 -113362.4554 1039.3611 0.3606 0.0000 35267.6423 -52935.3272 308.9931 -88202.9696 -52753.3846 309.5605 -12548.2427 -236.7756 455376.7186 -45.5544 -42.8380 SMD 100800 -9.86872 -13.8082 4.93963 0 0 -197.888 PRESSURE: 100800 -11954.3 -326.754 73.8668 -326.754 -11691.5 316.401 82.1198 322.145 -13253.5 GPRESSURE: 100800 321.665 -296.302 -5.44561 -466.848 669.824 52.3393 24.0604 238.3 -1039.59 PRESSAVG: 100800 646.79 -75.4455 165.747 -75.4455 645.788 203.781 174.41 207.662 -1276.56 GPRESSAVG: 100800 631.082 -80.8438 166.964 -69.5069 647.9 197.576 170.886 206.25 -1266.88 ENERGY: 100800 6471.4442 12213.4261 4988.3215 237.3833 -113282.3673 930.8974 0.6820 0.0000 35372.5988 -53067.6141 309.9127 -88440.2129 -52879.9255 309.9122 -12299.7416 -16.0345 455852.0920 5.3393 4.0323 SMD 100900 -10.4096 -13.4886 5.14099 0 0 -268.185 PRESSURE: 100900 -11660.3 -91.9732 544.996 -91.9732 -12709.3 407.413 551.916 422.177 -13561.7 GPRESSURE: 100900 581.957 -218.14 335.654 -82.4828 -103.16 318.689 364.974 328.871 -1366.65 PRESSAVG: 100900 714.279 -99.6546 126.695 -99.6546 579.157 186.386 134.386 194.755 -1253.17 GPRESSAVG: 100900 713.003 -82.498 123.054 -105.982 584.592 183.454 133.863 190.695 -1265.59 ENERGY: 100900 6543.6431 12233.8906 5013.7138 257.0537 -113334.2323 1029.8740 0.7362 0.0000 35248.3915 -53006.9293 308.8245 -88255.3208 -52821.4614 309.1478 -12643.7603 -295.9524 455196.1556 13.4226 10.6674 SMD 101000 -10.7787 -13.8601 4.99645 0 0 -218.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 101000 -11726.4 -123.575 60.5765 -123.575 -11188.4 279.76 68.467 300.409 -13314 GPRESSURE: 101000 776.216 -182.221 48.3765 -90.6488 871.215 118.064 101.982 220.478 -839.166 PRESSAVG: 101000 615.029 -167.029 239.06 -167.029 636.227 131.611 246.158 149.462 -1263.67 GPRESSAVG: 101000 616.853 -181.264 231.851 -155.434 626.255 145.05 239.605 143.65 -1261.47 TIMING: 101000 CPU: 2301.54, 0.022867/step Wall: 2301.54, 0.022867/step, 37.4701 hours remaining, 175.324219 MB of memory 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 6382.2148 12344.9893 5092.7429 243.9232 -113424.8077 1234.4410 1.5680 0.0000 35134.5902 -52990.3384 307.8274 -88124.9286 -52798.7554 309.2855 -12076.2664 269.4216 455665.9936 -4.1386 -6.1221 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 -10.5074 -14.5852 4.7799 0 0 -143.44 PRESSURE: 101100 -11678.1 -373.026 142.073 -373.026 -11170.8 232.885 146.541 248.547 -12781.1 GPRESSURE: 101100 867.267 -260.818 125.16 -309.81 752.865 -45.4337 167.922 -98.2075 -634.123 PRESSAVG: 101100 549.404 -135.645 105.237 -135.645 574.046 47.0189 112.193 64.9925 -1108.8 GPRESSAVG: 101100 547.182 -129.237 114.602 -146.529 578.939 43.2346 124.993 73.3659 -1107.43 ENERGY: 101100 6517.4832 12344.3535 5028.5251 242.3117 -113435.2921 1149.4310 0.9051 0.0000 35137.1216 -53015.1610 307.8496 -88152.2826 -52838.1493 308.8093 -11876.6626 328.6697 455731.3515 4.8828 6.2315 SMD 101200 -10.3255 -14.5865 5.23698 0 0 -302.574 PRESSURE: 101200 -11405.9 -131.016 189.412 -131.016 -11226.6 120.55 191.709 137.946 -13307.1 GPRESSURE: 101200 589.169 -22.1075 201.064 -99.7639 755.352 154.309 349.478 196.245 -1243.67 PRESSAVG: 101200 584.061 -90.2545 212.817 -90.2545 535.727 40.1761 215.272 59.2373 -1122.16 GPRESSAVG: 101200 588.222 -82.0649 217.837 -98.0184 532.244 27.6179 211.114 60.665 -1123.64 ENERGY: 101200 6393.2523 12320.0894 5052.9790 239.3903 -113468.8184 1043.4095 1.1132 0.0000 35318.2806 -53100.3042 309.4368 -88418.5848 -52915.2834 308.7121 -11979.8662 33.6162 456605.4133 -0.7911 -1.0573 SMD 101300 -10.3669 -13.849 5.12898 0 0 -265.404 PRESSURE: 101300 -11186.8 -164.317 524.167 -164.317 -11796.2 -229.93 524.243 -212.738 -13106.3 GPRESSURE: 101300 606.876 -114.463 396.845 -77.0795 514.194 -274.175 375.401 -29.7054 -1077.88 PRESSAVG: 101300 591.924 -36.11 146.028 -36.11 634.868 193.277 145.545 210.786 -1134.63 GPRESSAVG: 101300 586.931 -39.7179 141.005 -25.0869 639.338 207.041 149.811 198.188 -1137.15 ENERGY: 101300 6404.1497 12270.9721 5026.2914 262.1245 -113467.5976 1185.4878 0.4703 0.0000 35121.7108 -53196.3910 307.7146 -88318.1018 -53006.6676 309.1081 -12029.7831 14.3960 456448.5982 30.7199 29.7068 SMD 101400 -10.4353 -13.1165 5.0129 0 0 -225.425 PRESSURE: 101400 -11421.6 -165.812 437.688 -165.812 -11755.9 173.3 441.608 178.245 -12845.7 GPRESSURE: 101400 614.897 -20.8463 306.395 -79.6781 596.21 192.594 234.251 51.5865 -849.34 PRESSAVG: 101400 594.4 -79.0949 250.218 -79.0949 598.02 3.61028 252.784 14.144 -1171.75 GPRESSAVG: 101400 598.514 -81.5369 245.77 -78.2739 601.368 -9.20121 255.449 29.4813 -1162.36 ENERGY: 101400 6375.1542 12178.0137 5082.1912 244.1696 -113454.7155 1140.0694 0.6229 0.0000 35327.9593 -53106.5353 309.5216 -88434.4946 -52917.3411 308.5687 -12007.7623 120.5889 457015.6639 6.8898 12.5081 SMD 101500 -10.4879 -13.3486 5.07488 0 0 -247.304 PRESSURE: 101500 -11535.2 172.323 -77.3774 172.323 -11041.7 97.1542 -74.915 110.978 -13621.4 GPRESSURE: 101500 503.589 125.895 106.483 11.7585 768.648 151.487 86.8413 42.6156 -1783.95 PRESSAVG: 101500 480.501 -57.0101 192.003 -57.0101 649.958 55.5028 193.796 62.5734 -1226.58 GPRESSAVG: 101500 483.795 -63.0632 203.562 -54.8602 637.951 64.7946 183.388 53.1276 -1223.86 ENERGY: 101500 6345.3531 12302.1027 5124.5639 244.6827 -113173.4931 1053.7500 0.8061 0.0000 34990.0599 -53112.1747 306.5611 -88102.2346 -52927.8211 308.1678 -12066.1126 -170.5718 456836.6488 -32.0419 -34.0397 SMD 101600 -10.5342 -14.2911 5.06529 0 0 -244.32 PRESSURE: 101600 -11830.1 -209.095 -48.5571 -209.095 -11628.5 -24.9433 -45.0001 -1.87981 -13397.8 GPRESSURE: 101600 421.336 -289.678 -39.7061 -288.58 629.812 118.074 23.1834 10.2986 -1458.33 PRESSAVG: 101600 511.072 -44.9977 173.717 -44.9977 744.919 37.1775 173.505 53.2854 -1229.3 GPRESSAVG: 101600 512.958 -42.6872 159.094 -49.322 745.248 36.7158 184.258 52.3547 -1241.37 ENERGY: 101600 6344.2394 12242.3823 5021.3462 243.9114 -113335.9628 994.2002 1.4235 0.0000 35384.2824 -53104.1774 310.0151 -88488.4598 -52912.1254 309.0922 -12285.4746 -135.7278 456223.8131 8.8960 5.6111 SMD 101700 -10.5865 -13.9789 4.91159 0 0 -191.271 PRESSURE: 101700 -11830.7 -117.268 357.879 -117.268 -11613 126.825 360.957 157.782 -12889.5 GPRESSURE: 101700 516.951 1.27611 145.875 -121.336 711.139 247.833 124.027 103.629 -1035.6 PRESSAVG: 101700 552.132 -31.3827 125.762 -31.3827 636.637 -14.8945 129.725 13.5029 -1195.13 GPRESSAVG: 101700 554.396 -30.6446 123.166 -31.7306 652.921 -13.2133 122.069 26.599 -1185.83 ENERGY: 101700 6364.4914 12322.9929 5070.0790 238.6972 -113599.1362 1287.5335 1.9292 0.0000 35249.3180 -53064.0949 308.8326 -88313.4129 -52882.7124 308.8857 -12111.0816 64.1625 456380.9077 -2.1201 7.1635 SMD 101800 -10.7187 -13.6442 4.88483 0 0 -182.322 PRESSURE: 101800 -11837.6 82.006 38.1057 82.006 -10922.9 97.5946 40.9471 117.577 -12626.6 GPRESSURE: 101800 674.455 213.476 249.601 163.47 930.263 97.5782 -12.4519 -13.8238 -523.14 PRESSAVG: 101800 526.08 -55.6176 71.9764 -55.6176 658.863 117.491 75.6214 143.045 -1220.3 GPRESSAVG: 101800 527.358 -50.771 83.4065 -62.2011 646.996 114.829 69.7718 128.326 -1223.52 ENERGY: 101800 6418.7946 12236.8570 5119.2348 224.0804 -113520.6559 1294.1611 1.2122 0.0000 35175.4574 -53050.8584 308.1855 -88226.3158 -52868.5763 308.5597 -11795.6660 360.5257 455826.7343 -11.7853 -16.3890 SMD 101900 -10.6565 -14.0714 4.87495 0 0 -179.239 PRESSURE: 101900 -12425.5 -300.383 22.4367 -300.383 -12206.7 -165.806 30.0024 -143.864 -14215.8 GPRESSURE: 101900 59.73 -256.111 35.429 -139.085 89.7263 -13.4419 -179.835 -155.497 -1806.22 PRESSAVG: 101900 447.24 -15.7958 106.865 -15.7958 687.895 56.1572 110.711 75.7182 -1103.92 GPRESSAVG: 101900 439.689 -16.1085 104.937 -1.30568 685.813 46.6846 114.24 81.3129 -1102.79 ENERGY: 101900 6389.3886 12284.3301 5105.1190 248.2210 -113513.2193 1174.4575 1.1421 0.0000 35244.8184 -53065.7426 308.7932 -88310.5610 -52868.5022 309.1434 -12949.3492 -552.2560 455424.3829 10.4034 7.5717 SMD 102000 -10.5826 -14.4169 4.70948 0 0 -122.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 102000 -12112.8 -83.5868 278.468 -83.5868 -11606.7 -252.764 287.253 -236.82 -13672.4 GPRESSURE: 102000 279.421 -22.853 133.108 -108.422 537.675 -98.8847 54.6226 -149.725 -1403.98 PRESSAVG: 102000 649.114 -72.5091 43.795 -72.5091 640.753 -14.137 52.532 3.13972 -1347.89 GPRESSAVG: 102000 642.909 -69.7693 46.9818 -80.59 647.561 -6.50319 46.6759 0.566205 -1350.34 TIMING: 102000 CPU: 2324.38, 0.0228341/step Wall: 2324.38, 0.0228341/step, 37.4099 hours remaining, 175.324219 MB of memory 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 6353.9341 12214.3541 5083.7746 262.5194 -113609.9765 1304.6686 1.3298 0.0000 35232.8160 -53156.5799 308.6880 -88389.3959 -52969.4357 309.4554 -12463.9765 -195.6268 454103.1818 -19.3408 -19.9567 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 -10.5172 -14.1759 4.71789 0 0 -125.37 PRESSURE: 102100 -11197.2 -56.1588 44.1563 -56.1588 -10757.4 -3.78439 54.4711 15.671 -13152.2 GPRESSURE: 102100 1061.94 153.983 117.06 -119.43 979.296 9.11877 34.9695 -26.7173 -980.101 PRESSAVG: 102100 506.853 5.21756 -28.4796 5.21756 803.595 -47.8536 -18.1188 -28.7737 -1312.99 GPRESSAVG: 102100 515.139 -0.774113 -33.748 2.52916 800.428 -43.0119 -10.6073 -17.0767 -1315.82 ENERGY: 102100 6369.6098 12342.5832 5127.4133 245.4014 -113747.8855 1388.5042 1.3332 0.0000 35153.9543 -53119.0860 307.9971 -88273.0403 -52937.3120 309.1210 -11702.2345 353.7115 453506.3399 -0.8471 -0.0832 SMD 102200 -10.6868 -14.261 4.73093 0 0 -130.247 PRESSURE: 102200 -11894.3 -123.707 -324.788 -123.707 -12123.3 -39.7429 -311.53 -25.8596 -14116.7 GPRESSURE: 102200 392.111 -135.379 -113.155 32.5043 227.545 -76.8088 -167.725 -276.307 -1678.13 PRESSAVG: 102200 580.2 -11.223 -29.893 -11.223 688.286 -10.1163 -19.8925 7.0919 -1328.95 GPRESSAVG: 102200 579.849 -17.2794 -18.4273 -4.73975 691.467 -10.875 -14.6395 -5.3554 -1328.89 ENERGY: 102200 6478.9825 12197.3860 5092.1747 245.9361 -113680.4523 1197.7005 1.1235 0.0000 35438.5920 -53028.5571 310.4909 -88467.1490 -52843.0112 309.4519 -12711.4670 -352.8244 454984.9173 -20.1546 -19.1928 SMD 102300 -10.7239 -14.2107 4.93541 0 0 -201.633 PRESSURE: 102300 -12008.1 -310.991 -29.6106 -310.991 -11743.9 15.9309 -17.0427 25.4932 -13625.1 GPRESSURE: 102300 537.573 12.3519 18.4572 -242.633 262.611 -392.022 28.2041 87.661 -1390.75 PRESSAVG: 102300 536.054 -132.905 7.49969 -132.905 682.97 -73.4372 20.0796 -59.3246 -1164.05 GPRESSAVG: 102300 534.613 -115.647 -0.874106 -123.589 689.25 -77.6976 21.6213 -57.6827 -1162.32 ENERGY: 102300 6312.5860 12371.3679 5073.1999 250.4924 -113276.5732 1000.3140 1.3703 0.0000 35205.4062 -53061.8365 308.4479 -88267.2427 -52867.9293 309.9275 -12459.0104 -196.8557 455882.3320 18.3245 20.5156 SMD 102400 -10.383 -14.0757 5.10605 0 0 -261.259 PRESSURE: 102400 -11850.5 -92.9392 -219.781 -92.9392 -11569.8 -207.969 -210.588 -200.625 -13205.9 GPRESSURE: 102400 652.074 -21.2145 -135.456 143.478 897.991 -117.139 -107.227 -204.284 -1035.48 PRESSAVG: 102400 621.986 -80.42 13.7397 -80.42 570.145 33.1849 25.3792 42.9375 -1204.87 GPRESSAVG: 102400 620.095 -85.3618 -2.21476 -91.5216 563.343 32.3912 21.3 54.7627 -1198.06 ENERGY: 102400 6570.1101 12280.1123 5078.8195 249.7525 -113754.4888 1331.1766 0.9778 0.0000 35182.0721 -53061.4680 308.2434 -88243.5401 -52878.9581 309.1815 -12208.7281 171.5292 455315.2152 -4.2463 -4.8728 SMD 102500 -10.0708 -14.293 5.00447 0 0 -226.318 PRESSURE: 102500 -11848 -117.032 -150.157 -117.032 -11092.9 -67.0067 -147.99 -57.725 -13221.2 GPRESSURE: 102500 707.62 14.4789 1.45566 -2.06969 1298.68 -93.4743 -36.8051 -208.678 -901.137 PRESSAVG: 102500 493.885 -66.4658 -8.61958 -66.4658 664.356 57.0683 -4.45327 63.7361 -1280.14 GPRESSAVG: 102500 499.772 -60.9273 11.8449 -63.8867 663.453 60.9338 -12.7213 53.2967 -1291.17 ENERGY: 102500 6431.0958 12245.8789 5011.2314 235.3758 -113515.1116 1294.0603 0.9070 0.0000 35197.3965 -53099.1659 308.3777 -88296.5624 -52908.8490 309.5172 -12054.0377 368.3870 454958.4080 -40.6334 -42.6496 SMD 102600 -10.1983 -14.5507 4.81337 0 0 -160.277 PRESSURE: 102600 -11740.2 150.501 -214.904 150.501 -11649.1 -78.2618 -220.32 -71.2635 -13679.6 GPRESSURE: 102600 220.563 114.808 -38.1385 109.265 347.504 161.293 -27.3585 91.4824 -1628.06 PRESSAVG: 102600 541.628 1.85721 -10.2091 1.85721 662.204 62.9388 -16.0585 72.3484 -1198.66 GPRESSAVG: 102600 539.504 -15.6953 -11.2113 -0.342079 657.488 64.5481 -11.7639 65.5056 -1196.24 ENERGY: 102600 6408.5987 12335.8567 5081.3850 260.1705 -113553.9195 1103.0137 0.7103 0.0000 35316.8897 -53047.2949 309.4246 -88364.1846 -52864.2683 309.7830 -12356.2827 -353.3294 455285.7462 1.7246 0.2514 SMD 102700 -10.6241 -14.3112 4.86686 0 0 -179.209 PRESSURE: 102700 -11614.5 -217.476 -131.865 -217.476 -11730.9 205.58 -125.029 209.077 -13038.2 GPRESSURE: 102700 585.868 -50.3137 29.2478 -6.04653 581.364 84.1565 3.63501 104.867 -1198.02 PRESSAVG: 102700 562.401 -6.56952 63.3693 -6.56952 748.064 23.0451 68.156 28.8302 -1277.01 GPRESSAVG: 102700 560.407 -6.87881 56.9949 -5.65781 746.082 23.1524 73.6983 31.5399 -1274.62 ENERGY: 102700 6323.5736 12244.9486 5021.2320 247.7598 -113592.1613 1168.4042 1.0056 0.0000 35397.7324 -53187.5051 310.1329 -88585.2375 -53001.3991 309.4970 -12127.8851 -10.2625 455131.6559 11.1526 10.6222 SMD 102800 -10.576 -14.0018 5.0965 0 0 -259.331 PRESSURE: 102800 -12187.5 217.232 -58.311 217.232 -11749.5 181.831 -45.167 191.555 -13175.2 GPRESSURE: 102800 174.697 190.504 -136.882 138.182 550.275 215.119 -37.324 148.355 -1037.01 PRESSAVG: 102800 485.305 36.8839 -32.0093 36.8839 703.578 20.5963 -21.5205 26.8757 -1162.26 GPRESSAVG: 102800 486.306 44.1673 -34.2951 40.4246 717.182 17.1145 -14.0836 27.3857 -1164.53 ENERGY: 102800 6339.5992 12352.0082 5072.7690 229.6869 -113405.1607 1076.4302 1.2533 0.0000 35154.2049 -53179.2090 307.9993 -88333.4139 -52992.1243 308.9968 -12370.7554 -104.0119 455427.7368 8.8743 12.9876 SMD 102900 -10.2077 -13.627 5.00925 0 0 -229.368 PRESSURE: 102900 -12085 238.328 149.168 238.328 -11815.2 288.985 165.255 307.257 -13664.9 GPRESSURE: 102900 255.322 14.5853 -82.3817 283.748 337.542 118.427 37.7635 172.349 -1383.06 PRESSAVG: 102900 432.711 -34.9651 -101.952 -34.9651 682.528 124.248 -89.4251 140.229 -1140.91 GPRESSAVG: 102900 439.457 -38.5554 -103.162 -34.3053 671.529 120.396 -96.1066 141.039 -1135.54 ENERGY: 102900 6493.8818 12200.6247 5041.1425 249.3588 -113622.2519 1317.1367 2.2665 0.0000 35189.3602 -53128.4808 308.3073 -88317.8410 -52940.0686 309.2260 -12521.7161 -263.3985 455311.1749 -8.5575 -8.1832 SMD 103000 -9.88302 -13.4975 4.91912 0 0 -198.403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 103000 -12199.1 -53.5579 -165.307 -53.5579 -11876.8 56.7793 -158.995 69.3523 -13547 GPRESSURE: 103000 420.778 -132.721 99.9177 -48.4865 405.1 231.595 5.04983 109.638 -1276.32 PRESSAVG: 103000 474.297 -50.1304 -102.453 -50.1304 674.978 42.3504 -90.9868 58.2183 -1168.56 GPRESSAVG: 103000 470.067 -49.9725 -102.609 -54.8274 677.315 47.3441 -88.3521 56.3394 -1168.19 TIMING: 103000 CPU: 2347.09, 0.0227126/step Wall: 2347.09, 0.0227126/step, 37.2045 hours remaining, 175.324219 MB of memory 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 6408.8614 12240.4029 5079.1221 230.4497 -113361.8118 1003.6972 1.0858 0.0000 35298.4278 -53099.7649 309.2629 -88398.1927 -52910.1028 308.9151 -12540.9808 -150.1482 455350.8749 -6.4277 -6.9360 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 -10.5011 -14.484 5.34309 0 0 -346.036 PRESSURE: 103100 -11526.2 -505.361 -234.865 -505.361 -11337.7 67.3402 -237.145 75.4 -13085.1 GPRESSURE: 103100 895.178 -210.966 -95.3574 -158.075 964.225 23.2925 -194.728 27.6893 -1004.3 PRESSAVG: 103100 546.621 -70.6551 -43.0407 -70.6551 583.648 28.7967 -42.2997 39.8002 -1081.5 GPRESSAVG: 103100 550.551 -70.2486 -31.7843 -67.521 587.921 29.3003 -41.2648 41.1836 -1083.33 ENERGY: 103100 6381.0964 12388.4644 5040.1730 243.1611 -113793.7793 1375.1730 1.3462 0.0000 35279.9343 -53084.4309 309.1008 -88364.3653 -52892.9127 309.7948 -11983.0063 285.0331 454155.6415 16.2577 18.3818 SMD 103200 -10.5979 -14.7187 5.16064 0 0 -283.001 PRESSURE: 103200 -11739.3 -320.433 23.338 -320.433 -11423.5 212.239 26.3477 229.622 -13166.7 GPRESSURE: 103200 557.353 -129.53 -91.8731 9.39476 803.299 -42.2293 23.7807 179.082 -983.138 PRESSAVG: 103200 398.432 -51.3292 29.5765 -51.3292 570.922 -2.46588 30.3884 10.5377 -989.026 GPRESSAVG: 103200 397.016 -45.9684 24.5611 -48.9321 570.208 1.81952 12.0936 14.6859 -991.622 ENERGY: 103200 6360.9636 12368.5050 5089.9162 252.2014 -113478.3671 1166.0518 1.8619 0.0000 35217.9949 -53020.8723 308.5582 -88238.8673 -52839.9459 309.5317 -12109.8114 125.8382 456119.9885 -6.5575 -8.1329 SMD 103300 -10.5612 -14.2675 4.59154 0 0 -85.6456 PRESSURE: 103300 -12398.6 -187.767 -195.81 -187.767 -12237.5 263.049 -198.046 263.42 -13218 GPRESSURE: 103300 138.637 -94.9321 -54.7899 -22.1449 231.372 459.432 -39.2405 279.478 -1167.79 PRESSAVG: 103300 527.71 -60.9889 49.7963 -60.9889 572.868 102.363 49.862 109.675 -1098.38 GPRESSAVG: 103300 523.01 -58.6412 54.9271 -66.5638 559.492 89.7217 56.3024 108.508 -1095.01 ENERGY: 103300 6358.9795 12406.0927 5087.5968 245.8812 -113727.2183 1263.2501 1.9162 0.0000 35336.6612 -53026.8406 309.5978 -88363.5018 -52837.0841 310.2418 -12618.0434 -265.9266 455932.3268 0.7324 -4.1707 SMD 103400 -10.852 -14.5652 5.06998 0 0 -252.204 PRESSURE: 103400 -11173.2 -453.296 -79.3559 -453.296 -11883 115.721 -84.2733 121.517 -12639.5 GPRESSURE: 103400 1156.82 -211.159 -3.2835 -373.705 563.608 176.956 -108.658 124.703 -624.535 PRESSAVG: 103400 512.538 -89.3259 -16.4672 -89.3259 494.485 90.9429 -22.1906 93.0974 -904.44 GPRESSAVG: 103400 513.987 -84.9888 -23.2774 -98.594 499.879 95.0189 -14.0151 83.0998 -912.522 ENERGY: 103400 6436.9209 12511.4912 5095.7127 235.2613 -113623.6941 1131.6864 1.3187 0.0000 35180.9247 -53030.3782 308.2334 -88211.3030 -52849.6034 309.7856 -11898.5901 365.2970 456127.8396 34.1942 33.7816 SMD 103500 -11.2081 -14.2429 5.01476 0 0 -233.368 PRESSURE: 103500 -11916.2 -65.8817 -119.213 -65.8817 -11510.2 417.824 -127.13 430.922 -13131.3 GPRESSURE: 103500 464.33 -122.171 -116.518 -222.38 542.971 214.782 -267.36 196.284 -941.423 PRESSAVG: 103500 490.799 -153.954 54.4917 -153.954 566.898 183.244 47.165 193.021 -1082.31 GPRESSAVG: 103500 485.209 -166.852 57.0639 -143.893 565.249 190.236 42.6926 185.208 -1077.85 ENERGY: 103500 6469.7086 12263.1469 5079.0218 233.5825 -113497.2981 1249.3943 1.5441 0.0000 35196.8142 -53004.0858 308.3726 -88200.9000 -52822.0754 309.5339 -12185.9056 21.9594 455596.3039 -8.2036 -9.1307 SMD 103600 -10.8003 -14.5364 5.13059 0 0 -273.952 PRESSURE: 103600 -12065.5 -86.8249 87.6303 -86.8249 -11804.3 523.218 78.6905 550.403 -12287.5 GPRESSURE: 103600 436.228 -0.827113 -52.5111 -89.9267 679.347 289.601 212.75 369.072 -406.843 PRESSAVG: 103600 488.271 -113.297 -8.0615 -113.297 432.113 55.7472 -16.0064 75.4416 -898.911 GPRESSAVG: 103600 484.582 -108.441 -4.8196 -112.879 440.313 49.8604 -16.4698 95.2257 -896.658 ENERGY: 103600 6413.7530 12196.8872 5121.0051 232.9764 -113397.3161 1215.0272 2.6806 0.0000 35267.4039 -52947.5826 308.9911 -88214.9865 -52767.1982 309.1870 -12052.4593 236.2438 455609.2336 7.1576 9.4122 SMD 103700 -10.3498 -14.4381 5.04195 0 0 -243.506 PRESSURE: 103700 -12110.8 -182.475 -202.416 -182.475 -11775.6 248.964 -207.594 270.465 -12931.2 GPRESSURE: 103700 164.44 90.0311 -228.375 39.1692 298.636 83.7691 -126.611 -28.6959 -1080.3 PRESSAVG: 103700 513.284 -33.1425 -3.62761 -33.1425 395.845 182.601 -8.63001 208.165 -923.819 GPRESSAVG: 103700 524.928 -44.592 -9.3244 -32.3918 397.065 184.013 4.22229 197.769 -935.794 ENERGY: 103700 6506.7865 12423.9509 5071.1911 279.4837 -113390.4955 1160.4290 1.6861 0.0000 35098.9804 -52847.9878 307.5154 -87946.9682 -52673.7796 309.0836 -12272.5387 -205.7422 456569.6219 -4.8967 -4.6006 SMD 103800 -10.2453 -14.0573 5.25882 0 0 -319.193 PRESSURE: 103800 -11359.5 64.6168 -43.2757 64.6168 -11598.9 156.647 -51.393 174.678 -12831.8 GPRESSURE: 103800 788.047 194.311 -179.187 34.9317 387.555 209.55 -81.1728 292.597 -1082.15 PRESSAVG: 103800 503.063 -9.67062 -58.188 -9.67062 322.746 133.649 -63.9824 150.406 -847.018 GPRESSAVG: 103800 500.075 9.1366 -55.671 -11.5969 319.958 138.162 -65.3477 151.937 -844.349 ENERGY: 103800 6419.4870 12358.7896 5035.0829 281.2405 -113354.7800 1079.1611 1.9693 0.0000 35272.0074 -52907.0421 309.0314 -88179.0495 -52718.7995 309.9636 -11930.0506 31.1490 456268.4621 -7.0695 -8.1053 SMD 103900 -10.4557 -13.5253 5.29365 0 0 -331.641 PRESSURE: 103900 -12025.2 157.939 82.2253 157.939 -12560.9 -419.599 83.0828 -399.7 -13014.4 GPRESSURE: 103900 159.627 60.1918 76.1188 135.923 -170.709 -197.243 48.6962 -12.3704 -1035.96 PRESSAVG: 103900 594.233 -8.22807 -32.9958 -8.22807 393.479 102.777 -38.1179 121.099 -958.434 GPRESSAVG: 103900 596.529 -6.47349 -29.6899 -10.5476 393.175 99.8634 -45.5236 126.056 -953.171 ENERGY: 103900 6418.2109 12273.9818 5041.7520 251.8033 -113326.4839 1052.7693 1.3116 0.0000 35318.0056 -52968.6496 309.4344 -88286.6551 -52779.1386 309.5707 -12533.4703 -349.0128 457245.2182 9.7592 12.1777 SMD 104000 -10.8303 -13.5668 4.95253 0 0 -213.485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 104000 -11782.2 -226.502 96.034 -226.502 -12451.7 -194.071 87.0965 -173.451 -13485.7 GPRESSURE: 104000 56.896 -55.3891 194.64 -125.359 -168.249 -95.4151 205.904 -42.1801 -1429.48 PRESSAVG: 104000 510.157 -38.0604 37.2025 -38.0604 469.218 -64.605 33.0391 -45.0543 -1045.8 GPRESSAVG: 104000 510.221 -45.3776 28.165 -43.3053 468.419 -68.2398 35.6214 -43.224 -1043.2 TIMING: 104000 CPU: 2369.85, 0.0227574/step Wall: 2369.85, 0.0227574/step, 37.2716 hours remaining, 175.324219 MB of memory 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 6505.4061 12355.3167 5004.7599 251.0297 -113319.7094 1174.5808 1.2360 0.0000 35044.2861 -52983.0942 307.0362 -88027.3803 -52795.6052 308.8943 -12573.2078 -513.6099 458062.4378 -22.1429 -21.5198 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 -10.9697 -13.5167 5.01183 0 0 -234.431 PRESSURE: 104100 -11170.9 -88.0606 -192.73 -88.0606 -11167.4 -226.254 -214.512 -214.016 -12943.9 GPRESSURE: 104100 786.308 107.489 183.133 122.27 1075.63 -103.799 -123.038 -136.596 -683.846 PRESSAVG: 104100 637.396 -152.838 -1.98226 -152.838 530.241 -55.1267 -19.8248 -42.8305 -1119 GPRESSAVG: 104100 633.122 -157.445 5.01 -142.955 525.372 -53.5224 -22.6469 -54.7973 -1115.76 ENERGY: 104100 6413.9249 12318.7767 5065.7907 264.7089 -113432.3517 1281.6704 3.4482 0.0000 35052.9067 -53031.1252 307.1118 -88084.0319 -52859.1649 308.5707 -11760.7452 392.6974 456340.1129 16.2138 14.2461 SMD 104200 -10.8333 -13.7301 5.04677 0 0 -246.919 PRESSURE: 104200 -12154.6 -15.6688 130.657 -15.6688 -12106.4 -5.62048 114.087 -4.92702 -13758.2 GPRESSURE: 104200 87.0876 -10.9852 157.134 156.067 115.64 65.4221 10.181 88.1871 -1410.51 PRESSAVG: 104200 589.79 -67.384 35.0452 -67.384 578.673 -23.6389 14.6258 -16.6638 -1275.43 GPRESSAVG: 104200 593.979 -58.2466 23.3849 -67.4965 585.7 -17.2831 12.3777 -9.2906 -1275.64 ENERGY: 104200 6473.6371 12411.6674 5047.1951 245.1421 -113179.6434 980.3661 1.8865 0.0000 34987.0376 -53032.7114 306.5347 -88019.7490 -52849.0750 309.1485 -12673.0618 -402.5943 456730.4606 -35.6566 -31.9874 LDB: ============= START OF LOAD BALANCING ============== 2383.04 LDB: ============== END OF LOAD BALANCING =============== 2383.04 SMD 104300 -10.9953 -14.4986 5.18597 0 0 -295.624 PRESSURE: 104300 -11483.7 38.3505 -347.842 38.3505 -11537.5 472.052 -352.18 481.701 -13608.1 GPRESSURE: 104300 610.496 -87.3694 -70.4882 -19.5375 657.955 188.091 -220.149 413.794 -1222.6 PRESSAVG: 104300 573.928 -20.4157 10.944 -20.4157 602.521 29.1407 0.73609 32.3358 -1210.3 GPRESSAVG: 104300 569.514 -29.65 16.9568 -21.5965 602.291 20.6872 -3.98274 27.2848 -1203.16 ENERGY: 104300 6387.9188 12218.1304 5044.7221 248.9985 -113315.6138 1132.3061 0.5417 0.0000 35237.7412 -53045.2549 308.7312 -88282.9961 -52859.0621 308.9274 -12209.7968 15.2819 456020.9053 -11.2831 -10.4529 LDB: ============= START OF LOAD BALANCING ============== 2385.33 LDB: TIME 2385.33 LOAD: AVG 1.56354 MAX 1.61882 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28409 LDB: TIME 2385.33 LOAD: AVG 1.56354 MAX 1.61882 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28409 LDB: ============== END OF LOAD BALANCING =============== 2385.33 SMD 104400 -10.6417 -14.9252 4.76994 0 0 -151.444 PRESSURE: 104400 -11869.1 -581.77 -55.7191 -581.77 -11376 104.042 -59.111 112.896 -13437 GPRESSURE: 104400 510.963 -472.524 45.3426 -361.08 831.511 85.6675 -31.9629 70.8539 -1214.13 PRESSAVG: 104400 581.64 -133.261 -23.262 -133.261 615.238 24.1295 -26.9397 33.4367 -1178.93 GPRESSAVG: 104400 590.44 -126.185 -18.0567 -131.902 608.557 26.2869 -23.7718 29.3559 -1186.16 ENERGY: 104400 6451.0547 12279.2575 5073.8992 257.8891 -113108.3732 935.0202 0.5548 0.0000 35097.8153 -53012.8824 307.5052 -88110.6977 -52833.2902 308.7707 -12227.3690 42.7814 456259.1263 5.9839 4.2801 SMD 104500 -10.8338 -14.8963 4.90913 0 0 -200.146 PRESSURE: 104500 -11884.8 -501.852 -225.44 -501.852 -12450.7 -426.863 -235.096 -415.544 -13888.1 GPRESSURE: 104500 292.217 -26.3357 -91.2824 -169.879 -28.3923 -295.252 -125.691 -274.308 -1702.6 PRESSAVG: 104500 635.239 -141.562 -38.5102 -141.562 441.359 22.1088 -46.7876 31.553 -987.412 GPRESSAVG: 104500 633.814 -150.23 -41.3694 -147.006 451.661 27.0499 -45.0135 36.5087 -999.147 ENERGY: 104500 6507.3030 12254.7043 5074.6514 252.9992 -113450.1537 1089.1017 1.1488 0.0000 35241.7623 -53028.4831 308.7664 -88270.2454 -52848.4517 308.9519 -12741.2222 -479.5933 455328.8263 29.7285 28.7761 SMD 104600 -11.0017 -14.7442 5.02615 0 0 -241.145 PRESSURE: 104600 -11368.8 -558.923 -52.3165 -558.923 -11882.9 177.989 -52.122 183.398 -12946.6 GPRESSURE: 104600 524.809 -85.9316 -72.5904 -300.776 380.185 226.908 -13.5159 241.715 -757.128 PRESSAVG: 104600 621.292 -193.24 -17.7131 -193.24 533.147 50.8005 -20.4361 57.0123 -1173.1 GPRESSAVG: 104600 605.26 -189.648 -18.5243 -191.236 527.858 43.6092 -15.0796 63.6282 -1159.46 ENERGY: 104600 6342.4556 12253.4005 5111.0535 256.7271 -113210.1980 1107.9633 1.6548 0.0000 35121.6921 -53015.2510 307.7144 -88136.9431 -52825.2478 309.6445 -12066.1117 49.2888 455796.6628 -6.2191 -8.7822 SMD 104700 -10.7099 -14.5093 5.22323 0 0 -309.957 PRESSURE: 104700 -11498.7 -117.656 -135.648 -117.656 -11450.8 168.853 -134.555 178.307 -13533.6 GPRESSURE: 104700 553.071 -195.468 -119.008 -78.2051 433.542 231.574 -109.57 176.827 -1338.29 PRESSAVG: 104700 629.407 -135.867 107.441 -135.867 468.67 117.551 107.133 123.912 -1131.49 GPRESSAVG: 104700 639.086 -139.681 101.601 -133.611 459.213 133.648 100.102 110.877 -1136.92 ENERGY: 104700 6446.0245 12387.2489 5127.1389 232.9287 -113287.7881 1067.8786 1.8873 0.0000 34979.5926 -53045.0886 306.4694 -88024.6812 -52860.5453 309.1187 -12161.0132 -117.2265 455483.6656 -11.1379 -12.8724 SMD 104800 -10.7021 -13.9805 5.10749 0 0 -270.096 PRESSURE: 104800 -11152 95.1338 37.5341 95.1338 -11563.7 129.01 38.19 130.858 -13703.3 GPRESSURE: 104800 805.318 4.91021 121.425 80.3161 519.254 99.7629 405.673 314.576 -1547.66 PRESSAVG: 104800 629.101 -114.619 33.574 -114.619 515.697 44.8099 33.549 51.2629 -1299.56 GPRESSAVG: 104800 631.721 -119.314 46.3382 -125.196 526.608 29.2716 23.806 64.1463 -1297.16 ENERGY: 104800 6456.3104 12263.3735 5111.7427 255.8466 -113523.7204 1148.5559 1.7984 0.0000 35333.7604 -52952.3325 309.5724 -88286.0929 -52771.3993 309.1905 -12139.6502 -74.3640 455630.4137 -51.5877 -46.2782 SMD 104900 -9.99284 -13.6875 5.28378 0 0 -331.687 PRESSURE: 104900 -11616.8 -151.653 19.4806 -151.653 -11633.5 -125.766 22.7687 -124.364 -13252.9 GPRESSURE: 104900 457.106 -23.7666 76.8918 -262.756 240.297 -32.7709 218.324 -205.778 -1147.34 PRESSAVG: 104900 710.585 -39.5895 -2.48946 -39.5895 626.423 55.6695 -0.61769 57.9173 -1298.72 GPRESSAVG: 104900 707.335 -42.3793 -8.1954 -24.384 632.887 54.326 11.8901 57.0746 -1300.36 ENERGY: 104900 6410.0764 12236.3765 5090.4408 241.3989 -113505.7673 1148.3807 1.5989 0.0000 35387.6783 -52989.8168 310.0448 -88377.4951 -52800.4146 309.9095 -12167.7212 -149.9795 456397.8504 12.7618 13.2878 SMD 105000 -9.95993 -13.5823 4.97742 0 0 -225.607 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 105000 -11620.6 -57.197 -95.9357 -57.197 -11471.7 278.519 -93.6734 277.574 -14024.5 GPRESSURE: 105000 511.467 -105.925 11.5791 -104.161 405.874 55.9631 -22.48 168.74 -1529.01 PRESSAVG: 105000 641.353 34.4581 60.4627 34.4581 651.031 91.5117 63.0698 88.5346 -1224.03 GPRESSAVG: 105000 645.01 43.001 64.4662 36.0634 645.993 95.4537 71.1167 84.8111 -1221.79 TIMING: 105000 CPU: 2392.57, 0.022724/step Wall: 2392.57, 0.022724/step, 37.2106 hours remaining, 175.324219 MB of memory 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 6390.8874 12341.5650 5071.0028 238.4935 -113522.7539 1082.0929 2.0330 0.0000 35417.3766 -52979.3027 310.3050 -88396.6793 -52786.5595 309.2630 -12372.2497 -203.8909 456962.3078 22.7852 23.0719 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 -9.91096 -13.2896 5.21509 0 0 -308.519 PRESSURE: 105100 -11381.8 -314.335 -90.7053 -314.335 -11185 367.017 -87.5539 356.879 -12837.9 GPRESSURE: 105100 723.884 -41.2714 63.3959 -116.152 1048.55 35.0178 -190.545 204.031 -544.273 PRESSAVG: 105100 530.281 -81.9951 -14.9963 -81.9951 739.352 241.207 -11.6176 238.216 -1280.13 GPRESSAVG: 105100 537.844 -79.0175 -15.476 -86.9489 739 237.394 -18.8969 233.417 -1278.13 ENERGY: 105100 6332.3386 12332.2586 5021.6767 230.9313 -113704.0663 1454.1434 2.0042 0.0000 35334.4033 -52996.3102 309.5781 -88330.7135 -52811.1552 309.1533 -11801.5875 409.3859 456179.7822 -3.4993 -0.4287 SMD 105200 -10.0133 -13.4994 5.16821 0 0 -292.579 PRESSURE: 105200 -11977.4 -11.7017 -71.8671 -11.7017 -11729.6 382.423 -62.5196 372.476 -13138.7 GPRESSURE: 105200 401.779 48.7568 -128.555 135.341 441.467 168.9 36.8035 160.626 -1025.59 PRESSAVG: 105200 602.787 -108.76 -12.3207 -108.76 713.116 144.601 -6.29804 136.273 -1223.37 GPRESSAVG: 105200 597.82 -110.043 -26.2764 -111.192 714.979 144.379 -0.2133 141.72 -1224.94 ENERGY: 105200 6460.3634 12298.2590 5042.6935 251.7997 -113557.8020 1372.7020 1.6350 0.0000 35209.7131 -52920.6363 308.4856 -88130.3493 -52737.5601 309.6240 -12281.9102 -60.7822 455761.3477 30.8445 29.2848 SMD 105300 -10.3898 -13.6434 5.15986 0 0 -290.028 PRESSURE: 105300 -12002.4 -91.0409 -126.113 -91.0409 -11287.4 -40.0815 -107.287 -44.1407 -12906.4 GPRESSURE: 105300 609.849 29.8055 -181.666 153.167 939.409 -130.804 -143.044 -14.5948 -842.632 PRESSAVG: 105300 579.573 -68.6735 -79.4377 -68.6735 594.615 168.738 -66.5239 157.998 -1113.5 GPRESSAVG: 105300 580.921 -66.5718 -70.9377 -69.9382 595.368 172.223 -71.6591 153.721 -1119.34 ENERGY: 105300 6527.5322 12148.1618 5060.3494 260.1068 -113523.1407 1374.9712 2.2684 0.0000 35291.6177 -52858.1332 309.2032 -88149.7508 -52672.0202 309.3898 -12065.3709 235.5421 455677.9718 20.2290 18.9842 SMD 105400 -10.6393 -13.7943 5.11924 0 0 -276.261 PRESSURE: 105400 -11863.4 -219.354 -151.666 -219.354 -10945.3 203.081 -139.463 201.279 -13233.9 GPRESSURE: 105400 638.944 -217.203 39.4226 -177.097 1009.45 163.127 -49.4689 349.342 -1142.13 PRESSAVG: 105400 575.429 -87.1279 15.7426 -87.1279 625.587 195.217 29.5782 188.227 -1249.32 GPRESSAVG: 105400 574.414 -83.955 11.9561 -86.5424 622.2 196.775 27.7555 185.32 -1243.74 ENERGY: 105400 6437.9103 12300.5758 5077.3553 235.5521 -113694.2259 1433.6655 1.2418 0.0000 35452.2007 -52755.7243 310.6101 -88207.9250 -52565.1416 309.3740 -12014.1845 168.7576 455198.7925 -16.1017 -15.7076 SMD 105500 -10.1856 -14.1657 5.05828 0 0 -255.433 PRESSURE: 105500 -11716 -408.111 180.106 -408.111 -11310.1 -24.5725 193.106 -23.6156 -13296 GPRESSURE: 105500 541.016 -199.306 60.5438 -271.531 557.136 224.365 197.847 316.695 -1222.29 PRESSAVG: 105500 564.542 -230.826 77.5135 -230.826 620.518 167.222 93.0188 167.634 -1187.38 GPRESSAVG: 105500 562.692 -222.44 83.315 -221.776 610.869 166.034 88.5814 178.35 -1191.8 ENERGY: 105500 6362.4494 12379.6433 5094.2572 261.0527 -113285.9400 1169.9633 0.9121 0.0000 35212.8864 -52804.7756 308.5134 -88017.6620 -52619.1523 309.7676 -12107.3629 -41.3790 455448.4962 -0.7724 -6.0802 SMD 105600 -10.313 -14.2552 5.05531 0 0 -254.747 PRESSURE: 105600 -11733.1 40.0098 -344.826 40.0098 -11838.6 109.372 -338.264 115.419 -13518.2 GPRESSURE: 105600 444.44 25.0296 -143.241 35.0787 449.011 153.51 -71.542 204.748 -1234.27 PRESSAVG: 105600 517.136 -19.8759 -44.4141 -19.8759 601.31 244.307 -35.5331 246.366 -1095.14 GPRESSAVG: 105600 517.14 -34.3395 -47.8861 -23.8959 611.795 238.724 -33.7051 230.391 -1083.67 ENERGY: 105600 6394.4760 12333.2080 5088.8808 239.0296 -113420.0238 1234.2143 0.8028 0.0000 35376.1344 -52753.2781 309.9437 -88129.4125 -52561.9075 310.2127 -12363.3036 -113.6047 455191.9028 7.7672 15.0873 SMD 105700 -10.9601 -14.2387 5.11594 0 0 -276.158 PRESSURE: 105700 -11678.1 -174.278 -86.8623 -174.278 -11499.6 110.954 -77.7342 120.565 -13175.1 GPRESSURE: 105700 540.116 87.0565 -45.5275 -106.131 701.042 10.5034 163.266 22.5565 -1007.37 PRESSAVG: 105700 502.475 -1.27382 -87.3518 -1.27382 545.332 143.89 -79.13 151.413 -1042.94 GPRESSAVG: 105700 509.343 -0.0464208 -85.0179 -11.8331 547.111 142.011 -77.5248 158.146 -1049.67 ENERGY: 105700 6452.8019 12321.9793 5027.9898 252.0621 -113630.3227 1445.8960 1.0068 0.0000 35366.9407 -52761.6462 309.8631 -88128.5869 -52574.3775 310.8630 -12117.6070 77.9290 455858.5066 1.6224 2.2613 SMD 105800 -10.7493 -14.4736 5.20882 0 0 -308.772 PRESSURE: 105800 -11619.3 -107.764 -455.782 -107.764 -11848.7 291.44 -445.838 297.062 -13563.4 GPRESSURE: 105800 779.59 88.2759 -219.913 25.7082 695.674 232.948 -498.79 214.603 -1436.01 PRESSAVG: 105800 564.629 6.56294 -72.1259 6.56294 611.168 76.6825 -62.4378 84.5957 -1134 GPRESSAVG: 105800 551.173 -2.74653 -62.8445 21.8838 607.926 80.0104 -70.8145 89.2208 -1129.62 ENERGY: 105800 6446.0947 12284.2049 5038.3186 252.5440 -113569.4455 1309.6178 1.2931 0.0000 35387.7636 -52849.6088 310.0456 -88237.3724 -52661.0365 310.4410 -12343.7676 13.0837 455408.8625 13.9318 9.8278 SMD 105900 -10.3838 -14.2986 4.8502 0 0 -184.537 PRESSURE: 105900 -11755.1 -106.571 -230.494 -106.571 -11789 161.802 -223.044 165.378 -13279.1 GPRESSURE: 105900 515.689 55.3757 -207.025 -66.1188 504.682 160.741 -126.469 -33.3497 -1326.79 PRESSAVG: 105900 527.221 -86.3044 -55.8278 -86.3044 647.067 106.33 -47.857 109.632 -1103.89 GPRESSAVG: 105900 529.752 -86.1577 -63.1608 -92.4813 648.773 120.922 -39.0663 99.6258 -1103.83 ENERGY: 105900 6414.4134 12343.6863 5015.0353 218.8153 -113386.8107 1146.0111 1.3267 0.0000 35386.5010 -52861.0216 310.0345 -88247.5227 -52673.8143 310.4164 -12274.3781 -102.1379 455993.3209 23.4648 24.8991 SMD 106000 -10.5216 -13.8046 5.01629 0 0 -242.584 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 106000 -11442.5 -148.638 -375.983 -148.638 -11401.5 118.349 -375.23 122.086 -12511.4 GPRESSURE: 106000 851.251 -85.1567 -299.725 -247.333 764.68 -130.476 -191.088 -45.7792 -727.003 PRESSAVG: 106000 528.284 -35.9096 -19.6306 -35.9096 579.931 138.932 -17.3317 143.809 -1053.09 GPRESSAVG: 106000 528.108 -12.4129 -20.7962 -52.8688 576.934 132.158 -23.0368 148.609 -1058.34 TIMING: 106000 CPU: 2415.28, 0.0227128/step Wall: 2415.28, 0.0227128/step, 37.1859 hours remaining, 175.324219 MB of memory 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 6399.4821 12277.2493 5011.5032 248.9045 -113590.5159 1366.9225 1.5926 0.0000 35447.0020 -52837.8598 310.5646 -88284.8618 -52648.8081 310.1569 -11785.1294 296.3093 456031.6556 18.3764 15.5666 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 -10.0251 -13.4355 4.98502 0 0 -232.067 PRESSURE: 106100 -11791.4 152.807 158.152 152.807 -11856.6 219.343 162.39 215.412 -13374.9 GPRESSURE: 106100 705.141 166.386 352.205 184.749 429.23 208.371 246.901 364.289 -1150.17 PRESSAVG: 106100 627.903 -9.1929 36.4517 -9.1929 501.025 110.238 36.8217 107.938 -1152.56 GPRESSAVG: 106100 631.335 -29.9168 29.8401 12.3691 505.077 110.857 54.0235 108.13 -1154.86 ENERGY: 106100 6461.1167 12354.0652 5067.6255 257.3865 -113482.5149 1230.6095 1.7974 0.0000 35306.2721 -52803.6419 309.3316 -88109.9140 -52622.2776 311.0028 -12340.9604 -5.2656 456170.1700 -7.8782 -6.1478 SMD 106200 -9.99993 -13.263 4.96215 0 0 -224.47 PRESSURE: 106200 -12233.8 -56.966 -172.993 -56.966 -12081.8 -4.23448 -163.358 -3.66948 -13372.6 GPRESSURE: 106200 28.6268 -174.698 -40.1672 -47.5749 211.988 3.61887 -27.8729 26.3805 -1141.19 PRESSAVG: 106200 558.45 -50.7923 2.12873 -50.7923 543.161 70.2228 8.53418 66.7761 -1081.33 GPRESSAVG: 106200 553.372 -54.6491 1.71925 -58.4184 543.177 68.9263 -2.07282 70.3768 -1078.15 ENERGY: 106200 6453.3610 12339.0524 5044.6146 273.5964 -113209.0398 972.0365 2.7140 0.0000 35272.0988 -52851.5661 309.0322 -88123.6649 -52667.5526 310.3254 -12562.7466 -300.1916 455895.8242 6.7590 6.1335 SMD 106300 -10.2414 -13.3061 5.44957 0 0 -394.144 PRESSURE: 106300 -12170.3 -273.863 67.5051 -273.863 -11731.5 574.43 69.6841 569.286 -13292.7 GPRESSURE: 106300 174.403 -319.039 160.699 -243.564 770.702 406.778 4.56797 490.975 -1142.5 PRESSAVG: 106300 485.556 -128.613 64.3114 -128.613 556.477 182.576 69.2638 176.84 -1062.77 GPRESSAVG: 106300 488.515 -115.398 65.3433 -122.144 555.97 175.884 59.0087 172.053 -1057.97 ENERGY: 106300 6508.7758 12358.6590 5028.0160 256.9577 -113650.2852 1213.8016 1.0510 0.0000 35559.5387 -52723.4854 311.5506 -88283.0241 -52535.0009 311.4639 -12398.1865 -65.7995 454807.2300 -6.9108 -4.4937 SMD 106400 -10.5914 -13.5819 5.27602 0 0 -334.2 PRESSURE: 106400 -11978.3 -19.0762 307.911 -19.0762 -12059.6 386.152 308.056 389.028 -12695 GPRESSURE: 106400 511.402 61.4893 113.913 8.40759 491.183 187.495 85.8772 367.18 -566.43 PRESSAVG: 106400 541.818 -46.0852 69.6807 -46.0852 558.327 194.569 71.513 192.706 -1097.05 GPRESSAVG: 106400 549.654 -52.0353 64.823 -54.1005 562.65 192.239 89.0022 195.673 -1100.55 ENERGY: 106400 6364.0298 12307.9404 5055.3149 238.5928 -113487.4721 1212.1680 0.6452 0.0000 35613.9714 -52694.8096 312.0275 -88308.7810 -52507.4161 311.8777 -12244.3147 145.3851 454762.8517 1.0307 3.9195 SMD 106500 -10.5285 -14.2219 5.05189 0 0 -256.688 PRESSURE: 106500 -11721.5 -373.718 131.397 -373.718 -11556.7 180.058 138.706 183.275 -13122 GPRESSURE: 106500 502.4 -181.795 -0.775682 -214.347 591.138 193.725 -168.386 133.177 -983.253 PRESSAVG: 106500 492.291 -65.1231 75.5509 -65.1231 607.313 80.1483 80.4184 82.9579 -1172.16 GPRESSAVG: 106500 490.175 -60.7909 77.2216 -58.1493 600.33 81.5187 78.5316 91.2692 -1168.47 ENERGY: 106500 6460.7027 12442.3155 5075.3779 245.0155 -113308.9994 1063.6641 0.9603 0.0000 35326.7693 -52694.1941 309.5112 -88020.9634 -52502.7257 311.1134 -12133.4165 36.7616 455954.0925 -24.1863 -25.9890 SMD 106600 -10.8986 -14.5247 5.1979 0 0 -307.757 PRESSURE: 106600 -11790 -149.19 135.416 -149.19 -11886.1 53.1742 143.447 53.8743 -13418.8 GPRESSURE: 106600 471.536 -250.934 270.096 -305.537 332.403 -23.8428 25.381 71.8614 -1187.48 PRESSAVG: 106600 542.677 12.5573 2.49283 12.5573 660.049 33.6802 8.82534 36.2256 -1113.79 GPRESSAVG: 106600 533.325 6.45604 11.1558 15.733 660.297 41.8706 -0.176327 21.07 -1127.72 ENERGY: 106600 6400.2568 12352.4616 5083.2022 247.8374 -113378.5940 1309.0295 1.3690 0.0000 35275.7636 -52708.6739 309.0643 -87984.4375 -52523.1703 310.2851 -12364.9783 -127.8463 455799.6123 29.6460 21.9662 SMD 106700 -11.1998 -14.9509 5.28168 0 0 -337.208 PRESSURE: 106700 -11878.3 70.2228 -173.785 70.2228 -11502.3 37.8649 -174.834 46.3797 -12326.9 GPRESSURE: 106700 725.834 91.2606 -193.444 -131.689 622.345 -141.976 -265.981 -12.5514 -344.437 PRESSAVG: 106700 464.93 7.85315 62.4303 7.85315 615.102 68.7677 67.4401 71.114 -1095.95 GPRESSAVG: 106700 472.754 11.0911 64.7073 6.92272 609.544 69.0241 70.7357 84.0286 -1088.62 ENERGY: 106700 6300.2455 12408.7025 5136.8826 236.0760 -113572.4471 1155.5236 1.3288 0.0000 35532.2394 -52801.4487 311.3114 -88333.6881 -52612.0849 309.6966 -11902.5219 334.5806 455637.5820 -5.3052 -2.1058 SMD 106800 -11.1338 -14.5227 5.01711 0 0 -245.645 PRESSURE: 106800 -12072.6 -92.6635 60.0218 -92.6635 -11381.2 13.1486 54.886 19.9965 -12386.9 GPRESSURE: 106800 354.09 -21.3929 163.098 156.344 438.261 139.962 225.409 48.297 -625.551 PRESSAVG: 106800 468.436 -154.779 31.622 -154.779 565.636 119.137 29.1236 124.828 -1066.87 GPRESSAVG: 106800 463.672 -154.163 26.6638 -160.686 565.966 111.496 33.3566 113.124 -1068.83 ENERGY: 106800 6349.7748 12374.5088 4960.5371 253.2076 -113443.1510 1238.9187 0.9500 0.0000 35497.0347 -52768.2192 311.0029 -88265.2539 -52575.2383 310.6550 -11946.9026 55.5998 456292.1768 -10.9334 -13.0646 SMD 106900 -11.1494 -14.4572 5.30396 0 0 -345.643 PRESSURE: 106900 -11563.6 64.5484 73.3 64.5484 -11359 280.84 64.4125 281.381 -13508.1 GPRESSURE: 106900 639.099 41.1385 186.072 77.4879 803.079 178.679 -70.5862 30.138 -1315.46 PRESSAVG: 106900 482.444 -93.3692 57.647 -93.3692 540.66 104.528 50.2182 108.5 -1064.39 GPRESSAVG: 106900 490.182 -82.8767 53.8007 -103.154 551.902 106.035 33.295 109.97 -1069.02 ENERGY: 106900 6474.5407 12459.0046 5048.2198 249.0892 -113603.1823 1217.5564 1.8785 0.0000 35337.7425 -52815.1506 309.6073 -88152.8931 -52633.0906 310.6665 -12143.5529 42.2395 455569.1138 -13.7607 -8.9778 SMD 107000 -10.8131 -14.5466 5.2316 0 0 -320.853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 107000 -12027.6 -137.056 53.6725 -137.056 -11076.9 -19.2066 49.1269 -20.0977 -12998 GPRESSURE: 107000 422.855 -212.585 163.72 38.8461 1014.38 48.0298 177.579 -274.325 -1072.48 PRESSAVG: 107000 458.539 -37.6611 23.1187 -37.6611 634.334 101.517 16.0746 102.921 -1071.17 GPRESSAVG: 107000 456.779 -57.3126 20.7856 -27.9584 634.733 100.786 27.2531 105.555 -1062.9 TIMING: 107000 CPU: 2438.14, 0.0228601/step Wall: 2438.14, 0.0228601/step, 37.4207 hours remaining, 175.324219 MB of memory 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 6399.9762 12340.9600 5067.4452 269.2819 -113408.4366 1167.2790 2.3198 0.0000 35255.0892 -52906.0853 308.8832 -88161.1745 -52716.7676 309.6642 -12034.1733 121.5882 455349.8377 7.2357 9.5370 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 -10.3915 -14.3304 5.06626 0 0 -263.761 PRESSURE: 107100 -11513.7 252.587 -461.574 252.587 -11652.8 215.217 -460.894 217.024 -12901.9 GPRESSURE: 107100 951.264 207.335 -383.31 56.0374 583.671 49 -208.471 186.321 -949.054 PRESSAVG: 107100 388.448 24.5529 -36.3521 24.5529 639.133 95.9631 -37.2528 97.2156 -1013.11 GPRESSAVG: 107100 382.043 38.0707 -28.0452 12.7262 644.259 99.8563 -50.3803 100.779 -1014.31 ENERGY: 107100 6363.4014 12417.9342 5042.2731 243.1526 -113828.2895 1528.9295 1.8068 0.0000 35240.0783 -52990.7136 308.7516 -88230.7919 -52804.4933 309.8499 -12022.7917 195.2936 454163.9132 4.8234 3.9987 SMD 107200 -10.416 -13.825 4.9979 0 0 -240.362 PRESSURE: 107200 -12072.9 214.489 -423.538 214.489 -11340.7 104.351 -414.383 96.1115 -13303.3 GPRESSURE: 107200 390.552 -44.2781 -393.296 233.332 888.713 140.658 -220.916 -35.8409 -1309.84 PRESSAVG: 107200 546.14 -9.42454 -33.3006 -9.42454 713.439 20.138 -27.684 17.4953 -1204.62 GPRESSAVG: 107200 545.532 -19.94 -36.1513 2.5047 706.357 15.9558 -12.729 12.7544 -1204.7 ENERGY: 107200 6378.4426 12375.0012 5038.3818 248.0586 -113415.6688 1329.6962 1.1677 0.0000 35066.6415 -52978.2792 307.2321 -88044.9207 -52791.4240 308.7951 -12238.9674 -10.1917 456098.3528 18.3187 15.7311 SMD 107300 -10.371 -13.9287 5.12465 0 0 -284.742 PRESSURE: 107300 -11839.4 234.438 131.082 234.438 -11779.4 -114.615 142.693 -120.012 -13998.2 GPRESSURE: 107300 230.453 -35.3261 168.139 9.52827 510.998 -11.3513 28.2989 -97.5146 -1707.23 PRESSAVG: 107300 451.113 16.2955 2.14297 16.2955 611.025 71.8925 11.9415 64.585 -1131.69 GPRESSAVG: 107300 451.836 21.9472 4.84193 16.123 609.633 66.9174 9.1068 77.8995 -1129.49 ENERGY: 107300 6367.9995 12258.6866 5130.8673 248.9760 -113541.6469 1304.5843 1.0923 0.0000 35246.0925 -52983.3484 308.8043 -88229.4409 -52792.4962 309.1467 -12539.0281 -321.9263 456674.3035 -23.1836 -22.6742 SMD 107400 -10.3609 -14.2707 5.055 0 0 -260.893 PRESSURE: 107400 -11653.8 61.8656 169.873 61.8656 -12123.3 -70.5609 179.217 -83.86 -13044 GPRESSURE: 107400 715.39 84.8734 10.2988 -104.77 240.311 -167.026 121.175 -204.782 -969.659 PRESSAVG: 107400 636.295 20.8532 78.984 20.8532 626.948 102.179 91.025 93.0721 -1262.83 GPRESSAVG: 107400 630.351 14.8401 77.6156 12.1424 631.698 112.184 88.9595 89.6896 -1259.81 ENERGY: 107400 6315.9306 12282.5732 5045.3486 229.6977 -113373.3864 1248.6252 2.3104 0.0000 35262.2982 -52986.6026 308.9463 -88248.9007 -52795.0050 308.5728 -12273.6929 -4.6530 456887.8439 0.1380 0.7446 SMD 107500 -10.7387 -14.3301 5.21214 0 0 -315.829 PRESSURE: 107500 -11497.1 -173.487 172.811 -173.487 -11376.4 -144.653 171.341 -150.898 -13701.1 GPRESSURE: 107500 616.19 14.0413 101.629 -127.484 811.452 -108.391 105.245 -75.7799 -1031.33 PRESSAVG: 107500 485.219 -108.87 27.9108 -108.87 637.769 19.0042 31.7292 8.34286 -1188.75 GPRESSAVG: 107500 497.232 -98.5966 36.6947 -90.228 632.406 17.0978 35.0197 -2.89926 -1190.93 ENERGY: 107500 6361.9928 12297.8218 5085.8971 254.1134 -113368.7900 1124.1901 0.5800 0.0000 35126.4087 -53117.7861 307.7557 -88244.1948 -52931.0482 308.6482 -12191.5221 132.1028 456671.6701 -21.9196 -20.4319 SMD 107600 -10.7606 -14.5551 5.23414 0 0 -323.822 PRESSURE: 107600 -11475.1 -16.5097 -2.75813 -16.5097 -11438.7 45.5386 -2.55548 47.102 -13974.8 GPRESSURE: 107600 781.957 97.1001 -88.7687 117.515 1095.11 -50.2189 132.253 -56.7303 -1057.75 PRESSAVG: 107600 609.224 -116.167 35.6493 -116.167 697.181 103.856 34.7594 101.119 -1302.62 GPRESSAVG: 107600 602.828 -119.133 27.4456 -130.512 698.231 98.6018 34.9187 111.082 -1300.93 ENERGY: 107600 6394.4158 12258.5551 5114.9065 247.1665 -113676.6817 1400.9632 0.8673 0.0000 35230.5760 -53029.2312 308.6684 -88259.8073 -52848.6948 308.2842 -12296.1892 273.1063 455729.4877 1.2629 0.0425 SMD 107700 -10.6113 -14.6833 5.21453 0 0 -317.357 PRESSURE: 107700 -12018.4 -340.448 -98.0974 -340.448 -11246.7 404.166 -89.067 395.811 -13813.5 GPRESSURE: 107700 228.844 -272.178 11.0625 -220.661 1057.01 131.329 31.0457 86.6815 -1352.98 PRESSAVG: 107700 474.667 -157.418 31.708 -157.418 844.744 157.678 35.9768 154.072 -1377.51 GPRESSAVG: 107700 468.299 -143.551 31.3191 -156.429 845.307 162.676 27.2618 138.851 -1377.64 ENERGY: 107700 6412.3312 12358.4894 5029.4792 232.3917 -113628.2120 1374.2154 0.7354 0.0000 35219.9120 -53000.6576 308.5750 -88220.5697 -52820.4146 309.6993 -12359.5525 -22.3776 457065.8666 -19.3661 -21.3431 SMD 107800 -10.5647 -14.1625 4.81217 0 0 -177.926 PRESSURE: 107800 -11278.2 -243.272 -384.546 -243.272 -10733.5 285.919 -378.166 281.56 -13489.4 GPRESSURE: 107800 907.195 -60.0134 -175.724 -93.8898 1216.42 25.9334 -77.7969 28.1951 -1167.5 PRESSAVG: 107800 558.417 -107.454 20.0837 -107.454 739.983 145.467 27.3476 138.086 -1297.96 GPRESSAVG: 107800 563.386 -120.192 21.4179 -102.299 742.943 146.097 47.331 144.794 -1306.16 ENERGY: 107800 6355.3329 12256.9248 5149.1847 228.7897 -113650.4647 1453.1261 0.4196 0.0000 35199.9587 -53006.7282 308.4001 -88206.6869 -52827.4530 309.5036 -11833.7139 318.7061 455711.1222 0.1463 0.0552 SMD 107900 -10.8062 -14.3202 5.01073 0 0 -247.251 PRESSURE: 107900 -11960.2 -538.656 -61.5389 -538.656 -11006.2 182.904 -60.4547 177.619 -13217.9 GPRESSURE: 107900 407.008 -439.228 -17.9594 -355.243 749.293 9.08951 160.403 -34.096 -1077.97 PRESSAVG: 107900 441.167 -75.2615 13.177 -75.2615 810.924 264.438 19.4007 260.165 -1313.76 GPRESSAVG: 107900 442.506 -82.127 14.8198 -73.048 798.894 274.699 15.1535 261.652 -1311.4 ENERGY: 107900 6388.7776 12220.6969 4997.1359 239.4286 -113758.1081 1434.8208 0.6010 0.0000 35448.7918 -53027.8555 310.5803 -88476.6473 -52844.6769 309.3336 -12061.4226 26.1096 455331.6265 -20.5562 -23.3347 SMD 108000 -10.5572 -14.2447 4.70483 0 0 -141.331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 108000 -11907.3 -327.216 -74.1096 -327.216 -11020.2 231.432 -73.078 229.242 -13714.8 GPRESSURE: 108000 534.829 -183.394 98.3931 -59.0765 846.291 13.8652 -133.787 113.411 -1594.95 PRESSAVG: 108000 533.921 -136.239 0.764019 -136.239 849.973 193.491 1.74249 192.841 -1379.08 GPRESSAVG: 108000 537.793 -133.457 -1.86466 -142.028 856.138 178.491 -1.03797 201.966 -1379.9 TIMING: 108000 CPU: 2460.97, 0.0228295/step Wall: 2460.97, 0.0228295/step, 37.3642 hours remaining, 175.324219 MB of memory 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 6436.1560 12244.9250 5083.6629 233.3833 -113779.1235 1248.3397 1.4134 0.0000 35482.0606 -53049.1827 310.8717 -88531.2433 -52856.0306 309.7458 -12214.1284 -71.2764 455981.4768 1.6036 4.6755 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 -10.1824 -14.3713 4.87434 0 0 -200.565 PRESSURE: 108100 -12091.8 147.411 -273.565 147.411 -11556.2 382.991 -268.187 376.986 -13491.6 GPRESSURE: 108100 137.795 38.412 -177 65.2099 546.678 313.364 -42.0779 254.571 -1602.11 PRESSAVG: 108100 462.634 -90.051 -56.7129 -90.051 735.411 86.3316 -54.28 80.9135 -1277.14 GPRESSAVG: 108100 468.488 -84.9269 -50.3096 -86.677 741.094 84.6368 -57.185 77.5539 -1272.29 ENERGY: 108100 6426.5097 12202.7495 5093.8382 262.6803 -113331.6402 1096.1709 1.7834 0.0000 35072.1629 -53175.7454 307.2805 -88247.9083 -52991.6550 309.3807 -12379.8912 -305.8782 457815.6930 -26.3663 -20.9020 SMD 108200 -10.8087 -13.9428 5.09582 0 0 -277.854 PRESSURE: 108200 -12267.3 -48.4928 197.74 -48.4928 -11574.1 48.1831 198.929 37.509 -13706.3 GPRESSURE: 108200 299.443 -36.9044 293.346 -76.9814 598.347 160.828 3.34905 42.5202 -1321.56 PRESSAVG: 108200 516.235 -120.827 -17.6918 -120.827 674.845 4.94116 -14.8301 -2.67803 -1237.73 GPRESSAVG: 108200 516.969 -116.863 -21.2677 -118.633 676.261 21.0941 -9.65127 -1.93529 -1238.24 ENERGY: 108200 6505.1748 12262.5982 5016.9637 228.1911 -113628.9623 1281.2278 2.1928 0.0000 35386.6813 -52945.9327 310.0361 -88332.6140 -52760.6874 309.3383 -12515.9142 -141.2565 457375.1158 -15.5503 -15.0018 LDB: ============= START OF LOAD BALANCING ============== 2474.17 LDB: ============== END OF LOAD BALANCING =============== 2474.17 SMD 108300 -10.6236 -13.9988 5.18795 0 0 -310.205 PRESSURE: 108300 -11740.2 147.663 32.4048 147.663 -11775.5 -36.7056 37.1916 -46.0172 -13292.7 GPRESSURE: 108300 803.323 82.8156 -34.9863 84.5993 410.971 102.986 103.4 3.84789 -1039.36 PRESSAVG: 108300 578.906 -64.6284 130.957 -64.6284 714.348 -70.8781 133.311 -81.4619 -1210.78 GPRESSAVG: 108300 559.542 -70.542 131.161 -69.6513 711.591 -82.1108 127.039 -89.0374 -1202.07 ENERGY: 108300 6360.6596 12463.9529 5000.5208 236.2251 -113522.6762 1317.2466 1.6172 0.0000 35067.1439 -53075.3100 307.2365 -88142.4539 -52889.4271 309.3409 -12269.4745 58.3129 456519.4069 27.4904 23.0201 LDB: ============= START OF LOAD BALANCING ============== 2476.44 LDB: TIME 2476.45 LOAD: AVG 1.54696 MAX 1.59685 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27013 LDB: TIME 2476.45 LOAD: AVG 1.54696 MAX 1.59685 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27013 LDB: ============== END OF LOAD BALANCING =============== 2476.45 SMD 108400 -10.1351 -14.0305 4.67693 0 0 -133.028 PRESSURE: 108400 -11714.5 -15.9733 239.431 -15.9733 -11437.7 32.4282 234.425 26.718 -13378 GPRESSURE: 108400 626.219 61.3019 112.954 -79.2839 885.498 44.8039 178.69 15.1365 -1056.32 PRESSAVG: 108400 494.835 3.32279 120.078 3.32279 705.826 -12.8359 121.37 -23.9827 -1256.55 GPRESSAVG: 108400 501.105 10.1038 112.954 -0.82231 698.895 -15.1267 114.847 -20.234 -1259.32 ENERGY: 108400 6289.4297 12228.4121 5016.7276 234.0933 -113692.0615 1323.2639 1.0777 0.0000 35519.5598 -53079.4974 311.2003 -88599.0572 -52884.2849 309.2679 -12176.7244 151.7977 456440.6469 -18.6281 -19.7722 SMD 108500 -10.2387 -13.9454 4.82783 0 0 -185.798 PRESSURE: 108500 -11998.2 -210.009 132.114 -210.009 -11688.4 22.8746 127.378 21.6167 -13486.1 GPRESSURE: 108500 514.952 -270.35 124.442 -204.933 608.578 -44.6439 33.681 108.602 -1173.96 PRESSAVG: 108500 489.307 -42.2375 -9.46789 -42.2375 663.128 -32.3071 -12.9378 -30.6792 -1109.31 GPRESSAVG: 108500 486.994 -44.9153 -3.29472 -46.9055 669.024 -33.2588 -12.6847 -32.7989 -1115.92 ENERGY: 108500 6437.1038 12259.1388 5061.7141 236.9320 -113909.3616 1467.7982 1.3761 0.0000 35322.2841 -53123.0145 309.4719 -88445.2986 -52938.3525 309.7664 -12390.8737 -16.8092 456431.4810 14.3752 13.3643 SMD 108600 -10.1895 -14.3633 5.00268 0 0 -246.885 PRESSURE: 108600 -11789.8 237.13 39.5952 237.13 -11478.2 69.8293 29.0388 73.4385 -13112.8 GPRESSURE: 108600 792.735 128.738 -156.693 141.937 877.109 -72.5274 37.4867 -166.516 -935.13 PRESSAVG: 108600 537.034 -43.1286 83.3009 -43.1286 713.055 -84.2483 75.6913 -82.4493 -1119.34 GPRESSAVG: 108600 544.031 -49.6178 78.2309 -32.0689 713.756 -77.2208 94.9587 -87.5343 -1120.05 ENERGY: 108600 6374.8879 12312.3602 5038.3718 234.8587 -113829.4609 1463.7396 1.1960 0.0000 35269.3852 -53134.6615 309.0084 -88404.0468 -52950.0935 310.3397 -12126.9102 244.9044 455618.3578 43.5833 45.9136 SMD 108700 -10.337 -14.4919 5.22071 0 0 -322.977 PRESSURE: 108700 -11771.1 -82.2024 154.349 -82.2024 -11227.6 69.6992 147.084 78.8666 -13342.8 GPRESSURE: 108700 438.342 -156.079 -21.8498 -91.7099 989.357 -20.9277 -97.9763 44.3496 -1180.06 PRESSAVG: 108700 457.606 -105.199 -10.2196 -105.199 719.69 15.4425 -18.8606 21.1302 -1223.24 GPRESSAVG: 108700 455.722 -93.5498 -12.1028 -96.5267 711.564 8.89404 -21.8189 33.4367 -1225.96 ENERGY: 108700 6375.4442 12262.1153 5030.9675 236.1570 -113632.4412 1370.1993 0.8310 0.0000 35276.3615 -53080.3654 309.0695 -88356.7269 -52894.2090 309.6608 -12113.8554 82.5461 456596.0129 -15.3162 -19.5569 SMD 108800 -10.6665 -14.3972 5.24726 0 0 -332.548 PRESSURE: 108800 -12094.3 85.0684 -111.486 85.0684 -11467.1 176.039 -115.853 178.066 -13817.5 GPRESSURE: 108800 128.855 48.5875 -170.769 82.0811 568.04 58.726 -72.0223 85.7167 -1677.42 PRESSAVG: 108800 638.274 -33.6999 -5.64035 -33.6999 801.068 -28.4484 -13.2874 -18.5593 -1392.4 GPRESSAVG: 108800 637.698 -37.3792 2.34002 -52.1965 802.392 -17.8613 -29.782 -25.9499 -1392.48 ENERGY: 108800 6474.7670 12344.6267 5106.0368 247.1315 -113616.5518 1271.9673 0.3589 0.0000 35158.7022 -53012.9613 308.0387 -88171.6636 -52826.1272 308.4797 -12459.6283 -326.8426 457459.2154 15.6474 15.8713 SMD 108900 -10.5446 -14.2032 5.11259 0 0 -286.112 PRESSURE: 108900 -11679.4 -194.159 -40.3377 -194.159 -11104.9 -88.5422 -39.2857 -86.3819 -12892.3 GPRESSURE: 108900 1083.13 109.36 0.436097 -42.399 1052 -100.952 -14.1036 -128.501 -599.949 PRESSAVG: 108900 450.008 -65.4347 -119.479 -65.4347 805.317 -72.9407 -119.354 -71.7028 -1234.76 GPRESSAVG: 108900 458.083 -61.7758 -126.024 -49.8557 808.221 -76.7428 -111.212 -73.0651 -1233.07 ENERGY: 108900 6425.9243 12195.7523 5092.8062 248.4059 -113699.3313 1656.6309 0.3235 0.0000 35035.0997 -53044.3885 306.9558 -88079.4882 -52864.5915 308.8895 -11892.2123 511.7250 456451.9638 6.8562 11.0773 SMD 109000 -10.5943 -13.7251 5.09212 0 0 -279.349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 109000 -11732.2 -8.34252 178.04 -8.34252 -11180.6 -257.232 172.724 -248.709 -13277 GPRESSURE: 109000 758.204 153.671 -20.5566 -63.288 901.641 -54.3292 59.3886 -218.489 -1177.16 PRESSAVG: 109000 562.351 93.5827 49.1085 93.5827 679.846 -85.8012 49.414 -80.3488 -1304.02 GPRESSAVG: 109000 563.222 83.4506 50.1228 96.9442 674.145 -83.8636 52.6025 -82.6273 -1307.16 TIMING: 109000 CPU: 2483.84, 0.0228638/step Wall: 2483.84, 0.0228638/step, 37.4141 hours remaining, 175.324219 MB of memory 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 6356.9524 12348.6876 5117.8252 250.0950 -114117.7091 1729.5834 0.7263 0.0000 35187.3983 -53126.4410 308.2901 -88313.8392 -52936.1592 308.9331 -12063.2687 160.8936 456386.8003 -20.6084 -23.2658 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 -10.2833 -13.3515 5.16898 0 0 -306.395 PRESSURE: 109100 -11743 57.0633 -260.999 57.0633 -11336.8 -384.344 -267.296 -367.858 -12913.1 GPRESSURE: 109100 629.959 -23.4486 -281.13 55.74 663.296 -240.45 -229.886 -203.989 -1028.24 PRESSAVG: 109100 526.1 29.885 -109.702 29.885 670.457 -70.329 -112.698 -56.9922 -1216.68 GPRESSAVG: 109100 519.74 31.8703 -111.497 23.8567 676.727 -77.992 -114.709 -56.8746 -1218.13 ENERGY: 109100 6414.4932 12178.6271 5131.3977 260.4169 -113840.5585 1458.1611 1.8619 0.0000 35177.4168 -53218.1838 308.2026 -88395.6006 -53033.7835 309.0888 -11997.6612 88.3373 456012.3292 -6.7081 -7.2198 SMD 109200 -9.78037 -13.2398 5.21483 0 0 -322.672 PRESSURE: 109200 -11915 -487.071 -190.294 -487.071 -11465.5 -93.0814 -194.891 -79.5844 -13496.7 GPRESSURE: 109200 475.123 -99.6571 -129.685 -136.467 459.247 -77.4952 26.5566 78.9603 -1251.09 PRESSAVG: 109200 571.478 -14.2566 -160.428 -14.2566 665.088 -8.35788 -167.588 5.22871 -1190.73 GPRESSAVG: 109200 572.058 -15.8068 -156.936 -14.9241 665.448 -8.02169 -167.116 16.69 -1183.08 ENERGY: 109200 6409.0915 12217.6282 5052.8771 243.5349 -113826.6780 1443.0926 1.6523 0.0000 35305.6425 -53153.1589 309.3261 -88458.8014 -52969.9789 308.7957 -12292.4229 -105.5733 456686.0823 15.2776 18.1427 SMD 109300 -9.42345 -13.4859 5.03108 0 0 -259.183 PRESSURE: 109300 -11368.1 127.183 272.141 127.183 -11061.2 78.1698 271.642 77.2318 -12924.7 GPRESSURE: 109300 856.717 48.4688 244.69 172.762 683.62 200.409 121.499 58.5172 -940.735 PRESSAVG: 109300 559.085 10.3353 -44.8625 10.3353 695.314 -60.9399 -47.6665 -54.4139 -1296.35 GPRESSAVG: 109300 556.366 19.2628 -42.3468 9.66264 703.54 -52.9108 -49.0968 -61.0552 -1298.03 ENERGY: 109300 6381.3347 12320.4007 5158.0113 231.4686 -113663.3017 1407.3728 1.3671 0.0000 35033.8080 -53129.5384 306.9444 -88163.3464 -52941.8976 309.3975 -11784.6417 199.8677 456582.9382 -13.9850 -12.7071 SMD 109400 -9.23998 -13.7018 4.94007 0 0 -227.914 PRESSURE: 109400 -12083.5 233.102 -416.898 233.102 -11021.6 442.115 -414.119 431.641 -13029.5 GPRESSURE: 109400 493.342 289.388 -183.957 157.508 896.844 429.599 -210.474 355.929 -842.034 PRESSAVG: 109400 519.482 85.1486 -101.022 85.1486 753.065 103.71 -97.9466 99.2737 -1237.08 GPRESSAVG: 109400 518.26 65.6891 -101.146 76.2631 741.912 101.162 -90.9209 97.941 -1226.17 ENERGY: 109400 6408.8348 12227.0666 5082.3237 246.7023 -113580.4334 1351.6678 2.0916 0.0000 35258.1082 -53003.6385 308.9096 -88261.7467 -52817.9613 309.0069 -12044.9053 182.7174 456455.3801 11.8220 11.3350 SMD 109500 -9.39854 -13.758 4.88486 0 0 -209.083 PRESSURE: 109500 -11641.8 -71.4261 -340.298 -71.4261 -11539.5 -96.3645 -335.019 -105.394 -13583.8 GPRESSURE: 109500 681.589 -52.7502 -234.852 33.3686 572.307 -38.612 -271.836 0.0444427 -1325.66 PRESSAVG: 109500 531.419 56.2309 -74.5464 56.2309 688.919 83.3134 -69.1066 71.6067 -1200.48 GPRESSAVG: 109500 532.59 64.5636 -68.2986 65.7456 689.76 79.4075 -85.6212 69.9365 -1205.46 ENERGY: 109500 6467.9167 12330.1816 4999.2864 245.4684 -113427.2725 1130.0195 1.1157 0.0000 35166.3359 -53086.9483 308.1056 -88253.2842 -52898.0054 308.4951 -12255.0424 -23.9198 456364.7649 6.6210 5.6315 SMD 109600 -9.75311 -14.0063 5.13837 0 0 -297.5 PRESSURE: 109600 -11675.2 198.2 -95.3843 198.2 -11944.7 103.413 -88.1862 105.652 -13877.5 GPRESSURE: 109600 554.929 141.512 -39.6116 175.28 586.276 139.557 -66.2832 170.884 -1416.78 PRESSAVG: 109600 492.619 49.7148 18.0111 49.7148 690.606 14.1972 21.9322 8.86466 -1151.27 GPRESSAVG: 109600 488.137 43.238 9.64312 50.4548 692.786 17.8592 21.7301 3.5462 -1155.12 ENERGY: 109600 6582.1152 12160.4462 5072.1586 238.0967 -113728.8360 1378.0950 0.9858 0.0000 35203.0317 -53093.9068 308.4271 -88296.9385 -52907.5816 309.1465 -12499.1500 -91.8581 455543.4756 10.6509 8.6003 SMD 109700 -10.3421 -14.296 5.26983 0 0 -343.516 PRESSURE: 109700 -12109.3 516.049 -453.717 516.049 -11844.5 145.618 -446.144 147.447 -13308.7 GPRESSURE: 109700 167.126 64.7697 -202.623 313.409 427.557 152.348 -98.6509 277.551 -1076.42 PRESSAVG: 109700 576.203 -7.09224 -61.3324 -7.09224 737.593 33.6343 -53.7734 37.5913 -1274.47 GPRESSAVG: 109700 577.797 -0.861003 -65.2983 -3.79764 732.421 28.9608 -38.6185 45.1584 -1270.77 ENERGY: 109700 6346.7377 12247.5235 5093.1865 248.9884 -113419.9679 1058.4656 1.3554 0.0000 35248.5657 -53175.1451 308.8260 -88423.7108 -52980.4052 308.8766 -12420.8423 -160.5799 456567.4369 13.1101 13.1483 SMD 109800 -10.1002 -14.7239 5.05543 0 0 -269.382 PRESSURE: 109800 -11584 105.371 -117.471 105.371 -11789.5 81.1567 -111.847 84.7452 -13055.5 GPRESSURE: 109800 632.265 -228.242 -218.507 5.14671 780.774 39.9451 87.3375 73.6417 -946.287 PRESSAVG: 109800 545.683 -66.9028 52.7971 -66.9028 626.406 50.367 60.5625 51.6162 -1178.75 GPRESSAVG: 109800 547.296 -74.6752 55.0408 -66.9763 633.009 51.6389 61.9814 49.1809 -1181.68 ENERGY: 109800 6406.3505 12241.6983 5098.1057 241.4662 -113803.8561 1392.1049 0.8628 0.0000 35200.4171 -53222.8506 308.4042 -88423.2677 -53039.4108 308.8455 -12143.0173 155.5840 456123.6611 -2.2219 -0.4587 SMD 109900 -10.2036 -14.3026 5.08346 0 0 -279.464 PRESSURE: 109900 -11279.8 -165.26 159.546 -165.26 -11593.3 280.61 163.055 275.171 -13618.9 GPRESSURE: 109900 639.945 76.1639 163.923 -33.7691 382.145 199.915 7.28258 219.803 -1602.65 PRESSAVG: 109900 613.303 -29.7129 31.3609 -29.7129 629.036 78.8196 36.5398 78.2758 -1333.64 GPRESSAVG: 109900 619.55 -15.0259 25.4862 -33.9741 618.703 82.1665 25.1647 73.3807 -1339.4 ENERGY: 109900 6416.7655 12092.5491 5086.8893 268.8504 -113675.2520 1311.8536 0.5366 0.0000 35182.0086 -53315.7988 308.2429 -88497.8074 -53129.4144 308.4336 -12164.0051 -193.5201 456103.6905 -30.4347 -33.7157 SMDTITLE: TS CURRENT_POSITION FORCE SMD 110000 -10.5581 -14.6544 5.23489 0 0 -332.417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 110000 -11497.9 -7.62011 90.3058 -7.62011 -12244.2 -30.113 94.9571 -33.0263 -14120.6 GPRESSURE: 110000 370.819 88.1477 -76.8142 71.124 -93.158 137.634 70.1745 96.0707 -1837.52 PRESSAVG: 110000 628.327 -14.7459 13.8442 -14.7459 587.041 60.8352 15.345 55.6324 -1281.12 GPRESSAVG: 110000 620.569 -23.7798 22.1123 -15.8854 602.272 55.8833 14.1911 67.0167 -1273.33 TIMING: 110000 CPU: 2506.73, 0.0228944/step Wall: 2506.73, 0.0228944/step, 37.4578 hours remaining, 175.324219 MB of memory 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 6351.7175 12204.4013 5056.6390 240.2956 -113319.6346 870.7666 0.8982 0.0000 35243.8242 -53351.0922 308.7845 -88594.9164 -53161.5614 307.9230 -12620.9067 -519.9531 456271.9251 -21.9175 -16.8301 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 -10.3674 -14.5515 4.73127 0 0 -157.809 PRESSURE: 110100 -12236.4 -17.2385 140.391 -17.2385 -11864.9 137.122 139.998 138.895 -14048.7 GPRESSURE: 110100 10.3606 -23.2216 126.297 27.8824 208.301 128.113 7.85891 222.811 -1646.07 PRESSAVG: 110100 593.58 -65.1438 32.4123 -65.1438 673.268 81.7901 35.0502 81.8463 -1200.25 GPRESSAVG: 110100 590.78 -65.4753 33.7778 -65.6624 672.292 75.2266 44.0352 84.0791 -1202.2 ENERGY: 110100 6404.6466 12351.8826 5135.1122 254.4562 -113140.4999 838.3922 1.1129 0.0000 34916.3712 -53238.5259 305.9155 -88154.8971 -53049.9952 307.8253 -12716.6557 -475.8044 456340.5388 22.1999 20.2924 SMD 110200 -10.7544 -14.5111 4.95098 0 0 -234.484 PRESSURE: 110200 -11565.9 -49.0119 -189.2 -49.0119 -11295.8 859.763 -187.008 857.071 -13516.9 GPRESSURE: 110200 915.596 17.6054 -232.987 -125.799 1050.5 509.913 -219.557 565.34 -1186.74 PRESSAVG: 110200 660.369 -112.3 13.7971 -112.3 694.821 39.7152 13.7583 40.0696 -1404.05 GPRESSAVG: 110200 657.795 -113.775 12.5679 -105.437 690.426 44.9477 6.17063 29.1395 -1404.5 ENERGY: 110200 6367.5251 12174.0277 5084.9351 236.2298 -113726.4679 1223.5555 0.6504 0.0000 35427.7160 -53211.8283 310.3956 -88639.5443 -53030.5475 309.3134 -12126.1839 259.7827 454091.2204 -16.2875 -18.7613 SMD 110300 -10.941 -14.4118 5.09802 0 0 -285.915 PRESSURE: 110300 -12562.5 -54.6582 243.371 -54.6582 -11776.7 297.709 248.108 299.467 -13647.7 GPRESSURE: 110300 80.7677 46.1454 163.177 -128.367 623.15 199.216 84.8263 318.309 -1515.54 PRESSAVG: 110300 623.511 -46.4532 -34.6378 -46.4532 725.699 26.4638 -30.1001 28.8179 -1339.9 GPRESSAVG: 110300 628.569 -39.6027 -37.2075 -44.7243 725.953 34.6657 -28.0125 38.7284 -1342.74 ENERGY: 110300 6401.0590 12286.6575 5137.3782 228.7979 -113540.7503 1074.4094 0.7407 0.0000 35332.2287 -53079.4789 309.5590 -88411.7076 -52890.7239 309.1574 -12662.2772 -270.5394 454794.3458 3.1039 3.9269 SMD 110400 -10.7035 -14.6855 4.94515 0 0 -233.155 PRESSURE: 110400 -11225.8 6.97112 182.647 6.97112 -11935.4 50.433 181.433 60.6843 -13685.5 GPRESSURE: 110400 896.404 -115.409 73.8951 -171.181 593.799 131.165 -11.4129 267.329 -1312.27 PRESSAVG: 110400 584.736 -38.7398 79.5406 -38.7398 692.438 55.9644 79.5239 62.5438 -1263.57 GPRESSAVG: 110400 590.016 -36.3147 77.1906 -40.9846 695.963 54.5107 76.7454 66.5543 -1269.32 ENERGY: 110400 6351.3298 12236.0721 5157.1342 246.5260 -113265.9766 1013.2953 0.6226 0.0000 35198.4303 -53062.5662 308.3868 -88260.9965 -52877.0820 309.3753 -12282.2109 59.3094 455422.3317 4.5344 5.5527 SMD 110500 -10.9316 -14.6897 4.98139 0 0 -246.093 PRESSURE: 110500 -11176.7 -154.784 172.342 -154.784 -10788.3 -141.113 174.365 -144.261 -13316.1 GPRESSURE: 110500 894.442 -133.395 148.351 93.2054 956.343 -72.641 89.2819 -50.4085 -1133.63 PRESSAVG: 110500 624.824 -77.8102 57.9887 -77.8102 685.527 -35.9108 58.4108 -34.3492 -1291.57 GPRESSAVG: 110500 610.811 -78.9112 63.4478 -75.8396 680.758 -34.3814 64.0509 -42.8161 -1287.3 ENERGY: 110500 6318.9700 12272.8527 5098.9447 269.1295 -113318.1746 1127.9957 0.5257 0.0000 35135.9603 -53093.7959 307.8394 -88229.7562 -52908.0048 308.5988 -11760.3484 239.0527 455383.5024 6.2613 1.4214 SMD 110600 -10.5413 -14.3523 4.88165 0 0 -211.789 PRESSURE: 110600 -12134.7 -256.227 140.334 -256.227 -11973.2 118.616 148.32 118.241 -13797.3 GPRESSURE: 110600 368.061 -207.918 200.741 -143.208 112.207 156.489 162.964 138.193 -2021.23 PRESSAVG: 110600 572.835 19.5517 124.768 19.5517 671.051 0.60087 130.142 -0.225577 -1313.69 GPRESSAVG: 110600 582.751 15.9533 125.494 9.50904 670.948 -1.10278 132.675 6.01948 -1311.34 ENERGY: 110600 6374.5122 12155.7025 5094.3881 257.0110 -113157.9904 998.6517 1.6911 0.0000 35313.5769 -52962.4568 309.3956 -88276.0337 -52775.9732 309.3873 -12635.0608 -513.6556 455353.2531 -23.2667 -19.2131 SMD 110700 -10.1228 -14.2594 5.02647 0 0 -262.447 PRESSURE: 110700 -11293.3 -287.075 326.448 -287.075 -11758.9 -100.801 336.196 -90.059 -13003.7 GPRESSURE: 110700 867.692 -105.39 365.237 -285.669 526.366 102.204 354.46 7.27248 -1128.82 PRESSAVG: 110700 397.432 -12.8924 106.998 -12.8924 746.298 84.0836 116.966 90.7703 -1115.6 GPRESSAVG: 110700 402.113 -9.80612 108.097 -14.902 743.973 83.5117 108.973 82.2219 -1113.67 ENERGY: 110700 6430.2842 12315.7032 5098.4331 249.1620 -113294.6900 1075.8992 1.5215 0.0000 35202.6870 -52920.9998 308.4240 -88123.6868 -52728.3658 309.4458 -12018.6127 88.4143 455728.7931 9.3766 10.8059 SMD 110800 -10.5415 -14.4158 5.01299 0 0 -258.11 PRESSURE: 110800 -11874.2 70.5735 150.227 70.5735 -11936.9 -4.87796 163.864 5.31428 -13330.7 GPRESSURE: 110800 530.337 11.6908 132.996 94.6865 405.395 141.501 72.7815 127.188 -1342.49 PRESSAVG: 110800 527.93 30.4591 177.018 30.4591 538.457 -30.7066 187.088 -18.0294 -1132.51 GPRESSAVG: 110800 522.949 25.086 170.124 39.1293 549.279 -30.8404 194.702 -11.2934 -1133.49 ENERGY: 110800 6360.9758 12171.1980 5068.9664 262.7346 -113377.8401 1232.5048 2.5273 0.0000 35299.7324 -52979.2007 309.2743 -88278.9331 -52792.0542 309.3326 -12380.6130 -135.5847 456610.1712 -22.0402 -20.4194 SMD 110900 -10.8018 -14.7103 5.17347 0 0 -314.209 PRESSURE: 110900 -12375.4 173.404 -285.504 173.404 -12216.4 87.5378 -281.988 92.6828 -14036.4 GPRESSURE: 110900 274.912 138.047 -236.052 162.886 297.916 -155.606 -183.602 49.7639 -1818.11 PRESSAVG: 110900 510.021 -27.1616 100.435 -27.1616 637.843 -7.40057 109.513 -2.5616 -1182.07 GPRESSAVG: 110900 512.644 -27.5771 101.881 -31.6053 631.438 -10.1505 108.52 -7.48663 -1180.18 ENERGY: 110900 6506.3126 12254.1300 5044.3210 235.0298 -113616.9880 1306.0300 1.8717 0.0000 35206.1215 -53063.1715 308.4541 -88269.2930 -52881.0865 309.3223 -12876.0827 -415.0925 456705.5629 -11.4029 -12.0318 SMD 111000 -10.3382 -15.0092 5.05053 0 0 -271.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 111000 -11451 110.849 144.257 110.849 -11255.7 270.987 151.757 275.248 -13379 GPRESSURE: 111000 884.684 -16.1783 79.9029 92.6887 994.611 66.7641 68.6313 14.7505 -1126.98 PRESSAVG: 111000 649.139 21.7198 70.2967 21.7198 638.921 23.848 77.7304 27.8026 -1263.43 GPRESSAVG: 111000 637.787 18.8698 77.385 26.6108 637.998 29.6848 74.3772 25.2704 -1263.13 TIMING: 111000 CPU: 2529.54, 0.0228048/step Wall: 2529.54, 0.0228048/step, 37.3048 hours remaining, 175.324219 MB of memory 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 6392.0167 12177.6413 5073.7103 240.8535 -113581.4044 1385.7385 1.2845 0.0000 35279.1854 -53030.9741 309.0943 -88310.1595 -52842.9113 309.9585 -12028.5493 250.7733 456004.2542 8.2090 4.2196 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 -10.7654 -14.5292 4.95563 0 0 -239.226 PRESSURE: 111100 -11240.1 112.131 398.786 112.131 -11174 145.495 407.007 159.858 -12850 GPRESSURE: 111100 724.444 284.795 295.944 -2.89278 912.722 61.7651 -17.7957 10.7681 -827.237 PRESSAVG: 111100 586.309 -43.2024 172.556 -43.2024 577.039 17.3329 180.281 24.5862 -1238.87 GPRESSAVG: 111100 590.215 -39.4464 166.607 -50.2345 573.236 13.8053 176.046 23.2098 -1242.8 ENERGY: 111100 6376.4974 12252.4279 5110.9368 235.7646 -113746.0468 1416.6655 2.0434 0.0000 35371.1505 -52980.5606 309.9000 -88351.7111 -52792.1548 309.7130 -11754.7095 269.9760 455678.3460 -25.1754 -26.4485 SMD 111200 -10.8797 -14.355 5.23735 0 0 -337.443 PRESSURE: 111200 -11624.9 48.7213 -3.26211 48.7213 -12471.2 16.5308 7.47308 22.1584 -13160.2 GPRESSURE: 111200 687.56 -25.2892 -44.0902 125.263 88.687 91.4336 -51.3338 97.631 -1319.71 PRESSAVG: 111200 787.301 -10.3904 10.4892 -10.3904 349.179 44.19 19.4957 56.5394 -1191.07 GPRESSAVG: 111200 795.382 2.13918 15.8463 -2.57577 353.149 42.2233 26.5044 63.8763 -1194.88 ENERGY: 111200 6358.8689 12233.7113 5035.3004 243.7705 -113684.9750 1328.4201 1.1244 0.0000 35544.3805 -52939.3989 311.4178 -88483.7794 -52747.2086 310.6281 -12418.7297 -181.1543 456755.9724 -18.1971 -15.4483 SMD 111300 -10.7078 -14.9827 4.59008 0 0 -112.93 PRESSURE: 111300 -11552.3 257.099 196.598 257.099 -12515.6 41.958 198.506 51.168 -13077.5 GPRESSURE: 111300 514.924 69.1428 28.4913 271.215 -24.8415 70.7579 105.218 187.486 -1360.18 PRESSAVG: 111300 764.711 -77.3517 61.1578 -77.3517 388.46 29.888 66.3875 39.0046 -1132.13 GPRESSAVG: 111300 766.182 -88.3649 55.0332 -81.0814 390.08 31.7389 61.5168 36.4798 -1131.03 ENERGY: 111300 6454.6719 12219.9800 5053.9510 228.2606 -113240.4183 1073.9100 1.2146 0.0000 35300.4439 -52907.9863 309.2805 -88208.4302 -52719.6088 310.1448 -12381.8065 -290.0334 457055.8968 7.0150 8.4107 SMD 111400 -11.3109 -14.8788 4.98118 0 0 -249.146 PRESSURE: 111400 -11559.2 -2.39945 235.924 -2.39945 -11571.9 -214.365 241.573 -205.869 -12859.6 GPRESSURE: 111400 797.398 30.765 -33.7165 141.818 716.815 -161.392 67.6294 -112.814 -920.742 PRESSAVG: 111400 715.632 -117.738 75.3586 -117.738 432.419 19.4035 78.6492 27.0688 -1074.85 GPRESSAVG: 111400 703.804 -114.806 86.0346 -124.073 435.184 14.8877 66.4832 26.2414 -1073.61 ENERGY: 111400 6402.1255 12281.2500 5071.1092 241.8864 -113753.0135 1443.9816 1.4552 0.0000 35326.2260 -52984.9796 309.5064 -88311.2056 -52801.1536 309.0353 -11996.8972 197.8237 455473.9629 24.3994 21.7930 SMD 111500 -11.1789 -14.4072 4.9704 0 0 -245.748 PRESSURE: 111500 -11638.2 -584.355 259.994 -584.355 -11203.7 -10.3328 273.719 -15.7423 -12973.5 GPRESSURE: 111500 891.694 -163.603 149.748 -166.338 950.187 11.7052 103.016 37.9758 -588.596 PRESSAVG: 111500 635.873 -26.3157 22.0869 -26.3157 469.114 11.2949 33.3769 14.1964 -1152.24 GPRESSAVG: 111500 644.215 -33.9657 16.1541 -8.64281 459.422 15.2381 44.5568 11.645 -1143.47 ENERGY: 111500 6345.4454 12358.4259 5025.2037 272.0129 -113491.4920 1344.6616 2.0898 0.0000 35129.7085 -53013.9442 307.7847 -88143.6526 -52825.7698 309.5128 -11938.4494 417.7616 455660.2765 -15.7511 -13.2790 SMD 111600 -10.4099 -14.6055 4.75666 0 0 -171.843 PRESSURE: 111600 -12213.4 -363.663 69.2701 -363.663 -12015.2 282.898 80.1018 273.043 -13470.4 GPRESSURE: 111600 452.781 -24.7307 -19.2016 -165.129 383.889 565.675 108.374 278.596 -1442.33 PRESSAVG: 111600 649.021 -87.8578 8.95162 -87.8578 544.552 108.178 22.1056 101.231 -1114.95 GPRESSAVG: 111600 652.948 -84.0769 7.65173 -93.4616 545.641 107.351 24.8089 108.673 -1119 ENERGY: 111600 6382.5400 12273.3517 5098.1247 241.2370 -113570.7725 1457.0715 1.3065 0.0000 35138.1287 -52979.0126 307.8584 -88117.1413 -52800.5302 308.9369 -12566.3135 -201.8859 456233.8839 26.2085 26.5302 SMD 111700 -10.8678 -14.4312 4.93162 0 0 -232.972 PRESSURE: 111700 -11730.2 169.234 -65.4453 169.234 -11484.6 -130.766 -63.3769 -128.837 -13492.4 GPRESSURE: 111700 618.051 111.427 -241.767 108.337 873.408 114.052 -73.4182 23.7924 -1256.52 PRESSAVG: 111700 641.608 -46.3137 86.7717 -46.3137 664.064 168.419 94.9754 163.706 -1197.08 GPRESSAVG: 111700 633.029 -50.3533 85.2921 -48.6299 662.024 173.219 96.9482 166.134 -1203.14 ENERGY: 111700 6367.1768 12318.8619 5105.0657 247.5046 -113728.0613 1340.3266 0.5810 0.0000 35374.2060 -52974.3387 309.9268 -88348.5447 -52792.3855 309.7839 -12235.7418 78.3121 455429.4828 36.1974 30.6380 SMD 111800 -10.6274 -14.388 4.89349 0 0 -220.07 PRESSURE: 111800 -10951.5 -86.184 -233.392 -86.184 -11299.7 170.419 -234.354 168.555 -12932.1 GPRESSURE: 111800 1014.59 -78.3368 -98.0664 -124.234 871.125 35.3488 -216.94 127.874 -807.366 PRESSAVG: 111800 551.685 9.90133 -23.7975 9.90133 647.924 148.612 -24.0557 148.207 -1214.34 GPRESSAVG: 111800 551.611 3.19608 -19.3117 5.85634 651.938 148.172 -14.9512 132.654 -1215.62 ENERGY: 111800 6327.7756 12233.2800 5074.9777 263.7833 -113665.1955 1377.2594 1.3685 0.0000 35370.3480 -53016.4028 309.8930 -88386.7508 -52819.5761 309.9037 -11727.7707 359.4494 455652.5081 -4.9120 -4.0233 SMD 111900 -10.6377 -14.8945 4.90601 0 0 -224.767 PRESSURE: 111900 -10965.2 -533.325 343.686 -533.325 -11911.3 65.9346 347.12 66.7082 -13130.9 GPRESSURE: 111900 662.184 -321.965 230.4 -220.495 142.527 -94.2775 61.1356 131.915 -1092 PRESSAVG: 111900 597.891 -130.09 -18.3509 -130.09 559.486 210.506 -19.0184 209.899 -1129.04 GPRESSAVG: 111900 604.707 -113.44 -27.1042 -126.388 563.402 200.325 -24.6394 212.71 -1128.78 ENERGY: 111900 6435.8193 12309.2884 5079.5980 253.9575 -113562.0950 1391.5766 0.9160 0.0000 35167.0918 -52923.8472 308.1122 -88090.9391 -52744.2917 309.5542 -12002.4772 -95.7635 457246.8932 9.4442 13.1096 SMD 112000 -10.6676 -14.5538 4.573 0 0 -109.429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 112000 -11209.9 -317.444 363.164 -317.444 -11416 261.731 371.315 258.051 -12861.7 GPRESSURE: 112000 772.643 -353.946 272.624 -252.811 615.392 121.927 285.558 193.932 -1067.08 PRESSAVG: 112000 584.301 -93.5099 49.6569 -93.5099 606.776 74.5108 56.0318 72.712 -1223.15 GPRESSAVG: 112000 587.859 -96.1367 57.682 -81.3127 605.992 85.753 54.6022 76.7552 -1229.63 TIMING: 112000 CPU: 2552.4, 0.0228605/step Wall: 2552.4, 0.0228605/step, 37.3896 hours remaining, 175.324219 MB of memory 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 6305.0296 12158.6034 5088.4179 256.6466 -113608.8702 1526.3295 0.8467 0.0000 35270.0943 -53002.9022 309.0146 -88272.9966 -52813.7407 308.7907 -11829.1542 106.9854 457502.6190 -10.6900 -11.9270 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 -10.6619 -14.6207 5.4204 0 0 -404.158 PRESSURE: 112100 -11456 24.2957 39.7548 24.2957 -11564.8 139.033 49.9731 140.745 -13170.4 GPRESSURE: 112100 836.166 10.793 -233.272 -92.5229 722.342 85.8455 -41.1215 26.762 -1097.78 PRESSAVG: 112100 592.648 14.5349 10.2137 14.5349 619.792 155.487 20.1324 158.659 -1160.63 GPRESSAVG: 112100 593.216 9.2159 14.2532 -0.669627 633.843 146.897 16.3363 159.419 -1155.85 ENERGY: 112100 6428.9184 12207.9518 5060.5385 248.2153 -113251.2145 1147.5825 1.7726 0.0000 35113.0991 -53043.1363 307.6391 -88156.2354 -52858.5786 308.4739 -12063.7652 153.5751 456843.0398 17.2683 23.7359 SMD 112200 -10.8844 -14.0557 5.0425 0 0 -273.225 PRESSURE: 112200 -11478.3 33.6693 -56.1936 33.6693 -11793.2 153.834 -44.2567 150.939 -13327.9 GPRESSURE: 112200 825.299 50.7246 -101.549 255.228 563.309 111.865 -120.868 -33.0922 -1089.6 PRESSAVG: 112200 673.036 -13.2937 86.4862 -13.2937 563.361 63.8943 97.6159 60.8321 -1263.48 GPRESSAVG: 112200 668.649 -23.4418 76.8464 -17.645 545.636 68.0895 97.2404 58.0866 -1253.05 ENERGY: 112200 6402.6734 12245.0584 5030.6372 236.9992 -113283.6849 1221.3342 3.4755 0.0000 35172.9803 -52970.5267 308.1638 -88143.5070 -52789.4686 308.3073 -12199.8148 99.6702 456747.0398 -9.0271 -12.9227 LDB: ============= START OF LOAD BALANCING ============== 2565.59 LDB: ============== END OF LOAD BALANCING =============== 2565.59 SMD 112300 -10.4803 -14.8125 5.20281 0 0 -329.264 PRESSURE: 112300 -11429.5 255.052 237.874 255.052 -11556.1 -55.4295 257.685 -59.2139 -13654.6 GPRESSURE: 112300 998.443 242.779 198.051 183.096 719.798 73.2136 67.9807 14.2904 -1370.78 PRESSAVG: 112300 691.124 39.819 130.843 39.819 682.344 16.8219 144.963 13.6875 -1316.29 GPRESSAVG: 112300 689.233 61.6818 132.791 47.1566 678.111 14.8541 159.253 15.5894 -1327.57 ENERGY: 112300 6435.8331 12229.3503 5162.5252 242.3123 -113514.3733 1341.1883 2.3665 0.0000 35215.1329 -52885.6647 308.5331 -88100.7976 -52702.1727 308.6933 -12213.4303 115.8210 457467.9936 19.0599 13.2590 LDB: ============= START OF LOAD BALANCING ============== 2567.85 LDB: TIME 2567.85 LOAD: AVG 1.55552 MAX 1.61359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27918 LDB: TIME 2567.85 LOAD: AVG 1.55552 MAX 1.61359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27918 LDB: ============== END OF LOAD BALANCING =============== 2567.85 SMD 112400 -10.7449 -14.4354 4.98749 0 0 -254.809 PRESSURE: 112400 -12089.6 258.39 204.229 258.39 -11461.7 -135.305 217.973 -133.948 -13455.8 GPRESSURE: 112400 298.086 87.0814 103.596 -60.1673 551.386 -142.475 77.2641 16.806 -1114.78 PRESSAVG: 112400 612.138 -58.8183 121.873 -58.8183 652.816 -3.76677 139.611 -5.34402 -1301.17 GPRESSAVG: 112400 613.703 -62.0841 115.395 -52.551 646.974 -3.52481 129.256 -4.43723 -1296.41 ENERGY: 112400 6383.1115 12376.1647 5079.6474 263.0789 -113676.4581 1474.6560 1.2557 0.0000 35254.4824 -52844.0617 308.8778 -88098.5441 -52660.4585 309.1899 -12335.6812 -88.4357 457468.9837 -12.0724 -11.9113 SMD 112500 -10.9598 -14.7236 5.04916 0 0 -276.582 PRESSURE: 112500 -11241.4 -169.146 250.684 -169.146 -11719.2 292.614 268.085 302.256 -13263.5 GPRESSURE: 112500 599.279 -115.612 147.779 -230.934 392.3 203.301 320.831 226.969 -1302.95 PRESSAVG: 112500 641.957 -48.149 146.213 -48.149 620.163 59.3176 161.544 67.7471 -1266.31 GPRESSAVG: 112500 634.104 -38.3723 149.434 -44.3007 629.582 52.774 165.447 68.1011 -1265.68 ENERGY: 112500 6342.0506 12183.1370 5103.7292 261.1832 -113376.3647 1379.7628 1.1704 0.0000 35248.9813 -52856.3504 308.8297 -88105.3316 -52671.6122 309.5434 -12074.6857 -103.7900 459135.7074 -1.3959 -0.6637 SMD 112600 -10.3471 -14.4234 4.33879 0 0 -30.1506 PRESSURE: 112600 -11506.3 -21.2993 273.745 -21.2993 -11323.1 102.12 286.169 98.1767 -13113.1 GPRESSURE: 112600 354.931 157.831 113.315 135.259 643.356 105.325 280.845 119.857 -1215.64 PRESSAVG: 112600 644.376 31.0585 160.779 31.0585 535.992 0.143126 172.495 1.35445 -1209.4 GPRESSAVG: 112600 639.942 11.8982 161.346 25.8629 536.962 9.11088 169.835 -0.165612 -1209.94 ENERGY: 112600 6373.4702 12313.3148 5053.0335 235.0367 -113631.9723 1415.7012 1.2066 0.0000 35344.4991 -52895.7101 309.6665 -88240.2092 -52707.3692 309.5641 -11980.8318 -72.4524 458518.2768 -9.6759 -11.0112 SMD 112700 -10.3272 -14.0597 4.56026 0 0 -107.435 PRESSURE: 112700 -11629.8 -266.32 132.517 -266.32 -11774.5 271.192 152.148 271.643 -12985.6 GPRESSURE: 112700 455.623 -57.9507 188.314 -157.366 296.918 109.341 19.0845 121.812 -1059.11 PRESSAVG: 112700 582.436 -15.1968 69.4311 -15.1968 599.436 81.2785 84.2618 80.7643 -1182.47 GPRESSAVG: 112700 594.263 -10.9424 74.5021 -22.5791 594.162 71.0385 85.4376 82.7624 -1180.93 ENERGY: 112700 6427.0118 12170.1366 5090.6835 249.2631 -113656.7371 1472.2849 2.5311 0.0000 35241.6022 -53003.2239 308.7650 -88244.8261 -52825.6379 310.1780 -12129.9747 -102.1912 459185.8452 -0.2000 2.4989 SMD 112800 -10.4503 -14.3458 4.95933 0 0 -246.419 PRESSURE: 112800 -11425.3 -17.2294 16.5457 -17.2294 -10948.7 -170.352 39.0934 -158.503 -13048.2 GPRESSURE: 112800 877.853 -174.594 -39.828 -103.825 956.487 -84.8353 -105.92 -163.185 -908.174 PRESSAVG: 112800 613.084 57.8453 160.706 57.8453 659.34 33.696 178.688 38.2393 -1094.6 GPRESSAVG: 112800 614.364 58.5875 155.424 42.2323 653.313 42.8347 179.589 33.7222 -1093.29 ENERGY: 112800 6320.1197 12234.0991 5058.9241 269.4158 -113768.5967 1498.9176 3.9815 0.0000 35336.7596 -53046.3794 309.5987 -88383.1389 -52854.5790 308.6083 -11807.3947 308.7219 458386.5479 59.2743 58.1279 SMD 112900 -10.1685 -14.2089 4.62195 0 0 -129.562 PRESSURE: 112900 -12236.8 125.923 -56.1637 125.923 -11520.9 -207.123 -30.384 -187.241 -13222.9 GPRESSURE: 112900 91.6316 -2.59594 -54.7205 -1.20934 436.906 -196.132 -91.592 -62.1958 -1006.87 PRESSAVG: 112900 553.238 9.68289 1.07607 9.68289 611.093 -26.0454 24.0554 -10.7139 -1114.7 GPRESSAVG: 112900 543.428 6.03217 11.8781 25.512 615.993 -33.7151 20.8302 6.88635 -1113.82 ENERGY: 112900 6383.0793 12236.4849 5073.9891 227.0080 -113493.6705 1344.4283 4.3627 0.0000 35151.2013 -53073.1170 307.9730 -88224.3182 -52881.4304 308.7661 -12326.8808 -159.4433 459480.5602 16.5436 15.1987 SMD 113000 -10.3936 -13.7443 4.84776 0 0 -208.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 113000 -11599 360.769 7.86987 360.769 -11028.6 -181.017 30.01 -170.053 -13076.2 GPRESSURE: 113000 589.65 231.151 61.1968 15.0116 641.834 -43.643 32.7722 -70.5318 -887.11 PRESSAVG: 113000 483.853 97.9817 4.38711 97.9817 608.967 36.2542 28.931 52.508 -1101.79 GPRESSAVG: 113000 486.035 95.3804 -3.71328 101.622 615.178 47.3702 26.3881 39.6937 -1104.96 TIMING: 113000 CPU: 2575.11, 0.0227117/step Wall: 2575.11, 0.0227117/step, 37.1399 hours remaining, 175.324219 MB of memory 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 6252.8015 12320.9663 5095.1158 253.3203 -113710.0435 1520.7643 2.4544 0.0000 35174.7350 -53089.8858 308.1792 -88264.6208 -52907.9703 308.6318 -11901.2967 114.7915 458316.2016 -2.9897 -1.2479 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 -10.5369 -13.754 5.32519 0 0 -374.556 PRESSURE: 113100 -11569.3 239.799 255.732 239.799 -10966.8 209.51 272.87 217.099 -12702 GPRESSURE: 113100 793.542 127.358 261.229 111.318 837.081 124.489 246.868 175.416 -737.282 PRESSAVG: 113100 488.469 109.8 91.9762 109.8 640.771 125.875 110.301 135.789 -1139.97 GPRESSAVG: 113100 491.359 116.077 90.3711 96.1524 639.333 125.417 106.339 137.615 -1140.99 ENERGY: 113100 6290.3024 12247.5777 5061.4108 251.4398 -113486.5886 1433.5676 1.6417 0.0000 35073.3502 -53127.2984 307.2909 -88200.6487 -52936.5220 308.5763 -11746.0199 297.7804 457672.2683 -3.5757 -3.4330 SMD 113200 -9.76728 -14.0306 5.02372 0 0 -270.175 PRESSURE: 113200 -11956.2 286.21 221.848 286.21 -11530.1 -291.946 233.893 -282.752 -13193.4 GPRESSURE: 113200 482.205 173.696 267.059 164.745 601.951 -147.198 249.878 -23.8897 -1152.92 PRESSAVG: 113200 496.478 105.603 75.9133 105.603 567.648 135.924 92.5943 144.86 -1083.67 GPRESSAVG: 113200 499.96 102.845 83.1873 109.141 563.311 131.743 98.6276 148.497 -1086.98 ENERGY: 113200 6277.0600 12218.4615 5104.1428 247.1132 -113756.4132 1393.5229 1.1519 0.0000 35423.9381 -53091.0227 310.3625 -88514.9608 -52896.4071 309.3508 -12226.5520 -22.9218 457793.0212 -6.5143 -7.9027 SMD 113300 -9.70817 -13.5764 4.66534 0 0 -146.023 PRESSURE: 113300 -11069.5 -33.9462 68.7368 -33.9462 -10995.6 601.696 78.9108 609.223 -13201.7 GPRESSURE: 113300 1173.23 -148.577 131.538 -2.77192 1059.43 414.231 56.8093 476.768 -941.726 PRESSAVG: 113300 662.177 16.8777 162.24 16.8777 610.444 60.0953 175.586 66.6455 -1220.73 GPRESSAVG: 113300 655.696 13.3233 159.29 19.4025 611.938 59.7453 181.923 66.3653 -1209.94 ENERGY: 113300 6375.5543 12291.4251 5044.0475 241.2765 -113892.7392 1542.6778 1.1046 0.0000 35406.6993 -52989.9542 310.2115 -88396.6534 -52803.0193 309.6656 -11755.5868 430.3127 456945.4605 17.2982 19.2328 SMD 113400 -10.0441 -13.8388 4.97505 0 0 -253.962 PRESSURE: 113400 -12049.3 239.265 7.31733 239.265 -11556.8 392.231 21.5809 403.072 -13360 GPRESSURE: 113400 162.418 -35.8276 216.675 91.9968 458.851 233.955 166.323 83.3171 -1407.96 PRESSAVG: 113400 489.933 71.1087 146.179 71.1087 711.004 81.1752 157.671 92.4775 -1164.76 GPRESSAVG: 113400 491.106 75.6171 135.254 71.4609 705.477 86.4644 147.825 88.7675 -1168.61 ENERGY: 113400 6450.9865 12301.0501 5018.4969 243.0661 -113566.2281 1329.2262 1.8777 0.0000 35255.3853 -52966.1393 308.8858 -88221.5246 -52783.7053 308.5234 -12322.0324 -262.2306 458694.5579 12.0594 9.3247 SMD 113500 -10.673 -13.7011 5.29807 0 0 -366.527 PRESSURE: 113500 -11540 -198.671 141.652 -198.671 -11334.1 120.109 159.808 136.872 -13550.2 GPRESSURE: 113500 709.284 -124.806 384.348 -186.625 912.379 -69.686 208.657 82.5907 -911.402 PRESSAVG: 113500 468.202 26.9322 186.084 26.9322 664.018 -41.4979 202.52 -24.1766 -1168.91 GPRESSAVG: 113500 470.289 18.7597 192.804 28.6545 661.318 -49.2279 200.228 -25.713 -1166.9 ENERGY: 113500 6477.8018 12244.5837 4993.5437 255.4496 -113464.8697 1282.0416 1.6157 0.0000 35284.3291 -52925.5045 309.1393 -88209.8335 -52745.1694 309.4056 -12141.4430 236.7536 457396.8230 -12.2295 -11.7630 SMD 113600 -10.5787 -14.0922 5.27947 0 0 -360.413 PRESSURE: 113600 -11639.9 -161.611 512.233 -161.611 -11294 -11.8492 540.394 -2.08972 -13289.5 GPRESSURE: 113600 440.132 -22.7684 283.375 -27.4655 866.761 26.8768 384.715 35.4759 -1190.7 PRESSAVG: 113600 498.155 35.0853 198.464 35.0853 688.994 50.6799 221.922 60.5146 -1207.43 GPRESSAVG: 113600 501.053 43.2003 196.377 40.4566 686.786 58.1734 222.543 61.9765 -1213.83 ENERGY: 113600 6426.6350 12245.0616 5072.2918 246.0023 -113826.2015 1490.5592 2.6818 0.0000 35380.0029 -52962.9669 309.9776 -88342.9699 -52779.3407 309.1575 -12074.4885 38.7297 457769.9990 -6.7585 -8.6627 SMD 113700 -10.5635 -14.4118 4.96036 0 0 -249.902 PRESSURE: 113700 -11375.5 117.583 351.056 117.583 -11214.7 -111.268 376.047 -99.2227 -12944.9 GPRESSURE: 113700 601.867 162.301 202.762 175.452 552.123 -21.4744 156.131 -54.2886 -1197.92 PRESSAVG: 113700 519.05 26.9148 196.425 26.9148 612.813 94.8808 222.257 110.748 -1210.79 GPRESSAVG: 113700 521.095 28.5775 198.218 23.2164 616.459 92.6068 227.481 104.915 -1213.6 ENERGY: 113700 6393.4800 12286.5767 5061.9934 244.3336 -113549.4093 1386.9794 2.5737 0.0000 35224.4520 -52949.0206 308.6147 -88173.4726 -52761.5177 309.7861 -11845.0354 -14.6423 458121.6190 -26.3076 -25.3496 SMD 113800 -10.6801 -14.7366 5.11988 0 0 -305.664 PRESSURE: 113800 -11628.9 -212.691 59.2114 -212.691 -11109.6 -91.7876 67.8407 -82.7219 -12681.2 GPRESSURE: 113800 481.608 -35.817 17.1839 -142.721 622.03 -67.132 103.529 35.6576 -730.754 PRESSAVG: 113800 545.173 20.839 146.964 20.839 597.427 -25.9864 165.238 -14.0962 -1083 GPRESSAVG: 113800 540.938 21.0776 147.037 25.1462 605.266 -26.7397 154.773 -8.83774 -1076.41 ENERGY: 113800 6440.5554 12192.8080 5066.3030 232.5276 -113573.9942 1364.2301 0.8449 0.0000 35335.8516 -52940.8737 309.5908 -88276.7253 -52754.8805 309.9669 -11806.5804 124.2946 457267.5418 19.8681 23.2639 SMD 113900 -10.3014 -14.674 5.43192 0 0 -414.415 PRESSURE: 113900 -11523.8 -93.7859 385.252 -93.7859 -11049.6 253.564 393.354 258.969 -13112.9 GPRESSURE: 113900 734.267 -50.5375 388.693 -116.401 683.066 203.359 267.848 -6.64598 -1159.26 PRESSAVG: 113900 539.898 -32.675 63.3291 -32.675 544.04 29.5843 70.0272 39.7861 -1098.84 GPRESSAVG: 113900 544.425 -39.7536 63.307 -32.2493 547.231 30.6456 76.2666 43.6968 -1104.53 ENERGY: 113900 6425.9671 12144.7194 5006.1047 238.4120 -113500.9529 1415.1788 0.8253 0.0000 35298.8959 -52970.8498 309.2670 -88269.7457 -52779.6103 308.7460 -11895.4089 86.0226 457903.5741 -4.9661 -4.2908 SMD 114000 -10.2974 -14.0078 5.35538 0 0 -388.173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 114000 -11806.1 -126.349 124.767 -126.349 -11503.4 -50.4169 127.44 -32.6505 -13071.5 GPRESSURE: 114000 659.585 -7.8208 -125.077 -83.3823 662.03 165.896 55.3985 -185.664 -885.834 PRESSAVG: 114000 556.444 65.4886 136.996 65.4886 560.467 -101.546 140.426 -91.3688 -1155.07 GPRESSAVG: 114000 562.044 66.0063 134.08 55.6116 562.935 -101.021 145.348 -101.137 -1146.52 TIMING: 114000 CPU: 2597.87, 0.0227616/step Wall: 2597.87, 0.0227616/step, 37.2152 hours remaining, 175.324219 MB of memory 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 6413.6602 12239.8658 5085.3010 263.6917 -113636.6123 1498.6415 0.9901 0.0000 35102.9577 -53031.5043 307.5503 -88134.4620 -52844.2250 309.1843 -12126.9797 145.2600 457944.3109 -12.7204 -7.1816 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 -10.2546 -14.1809 5.44316 0 0 -419.012 PRESSURE: 114100 -12242.1 -146.233 315.917 -146.233 -11797.3 224.975 312.546 256.995 -13275.1 GPRESSURE: 114100 407.277 88.464 -12.6698 -60.4656 512.221 46.7951 104.18 108.071 -1226.34 PRESSAVG: 114100 561.209 122.633 261.251 122.633 566.587 -68.981 260.132 -43.7449 -1135.94 GPRESSAVG: 114100 558.384 119.283 263.919 134.626 564.101 -68.9607 260.975 -42.2925 -1142.27 ENERGY: 114100 6474.9125 12155.5797 5122.3326 248.8757 -113618.9783 1238.3789 2.2015 0.0000 35338.6428 -53038.0545 309.6152 -88376.6973 -52850.8990 309.3038 -12438.1693 -102.2813 457227.3846 -2.7158 -6.5957 SMD 114200 -10.2768 -14.7973 5.16223 0 0 -321.768 PRESSURE: 114200 -11912.9 77.129 434.834 77.129 -12103.8 -111.917 442.166 -87.9499 -13302 GPRESSURE: 114200 620.988 46.6974 274.25 60.4281 431.13 -79.2169 366.524 -82.3046 -1234.77 PRESSAVG: 114200 554.334 26.5606 171.619 26.5606 613.21 39.9386 176.568 68.6474 -1120.33 GPRESSAVG: 114200 539.28 30.8487 166.461 21.95 609.512 37.8751 170.543 76.3517 -1118.45 ENERGY: 114200 6462.7393 12187.9395 5063.2290 251.0401 -113462.5691 1221.9771 2.0464 0.0000 35232.3046 -53041.2933 308.6835 -88273.5978 -52855.3050 309.3177 -12439.5783 -60.8828 457836.3979 15.7391 10.1155 SMD 114300 -10.8079 -14.9115 5.14304 0 0 -315.448 PRESSURE: 114300 -11617.4 -281.866 39.7267 -281.866 -11647.2 -10.1739 53.7151 5.60533 -12949.2 GPRESSURE: 114300 723.572 -300.047 158.103 -238.914 648.656 -90.7294 84.7374 8.44169 -761.519 PRESSAVG: 114300 568.609 83.3912 160.177 83.3912 465.327 -90.7003 170.522 -74.1834 -1071.14 GPRESSAVG: 114300 575.274 77.1354 170.272 79.6802 462.17 -94.2895 169.944 -74.7893 -1068.46 ENERGY: 114300 6449.3003 12129.8214 5051.5510 242.2705 -113958.4522 1540.1756 1.3822 0.0000 35523.6860 -53020.2653 311.2364 -88543.9513 -52834.4083 309.2277 -12071.2416 203.5696 456397.8352 -12.3997 -10.3386 SMD 114400 -10.8833 -14.8595 4.96855 0 0 -255.18 PRESSURE: 114400 -11855.2 250.608 201.73 250.608 -11906.8 3.64714 221.877 24.289 -13898.8 GPRESSURE: 114400 13.6679 197.671 -116.068 72.3803 -98.4636 -58.6346 165 231.693 -1991.89 PRESSAVG: 114400 609.571 -10.1667 7.52907 -10.1667 461.997 20.848 22.3354 37.5415 -1045.7 GPRESSAVG: 114400 605.558 0.20808 7.17416 -17.1062 459.332 25.6151 21.1548 40.5204 -1043.56 ENERGY: 114400 6379.5445 12263.8994 5060.5515 242.0053 -113573.7290 1112.2326 3.4620 0.0000 35428.7916 -53083.2421 310.4050 -88512.0337 -52888.5744 310.4922 -12553.6040 -692.2287 457477.0598 8.6217 7.1113 SMD 114500 -10.9152 -14.2983 4.99585 0 0 -265.011 PRESSURE: 114500 -11793.6 -6.72079 371.223 -6.72079 -11673.1 304.576 391.558 317.966 -13268.8 GPRESSURE: 114500 314.171 -243.568 160.565 -121.876 351.94 69.2666 231.756 164.25 -1193.17 PRESSAVG: 114500 562.633 -13.9569 125.935 -13.9569 454.739 121.242 147.414 137.776 -1035.88 GPRESSAVG: 114500 566.538 -10.0501 121.226 -10.3538 465.221 122.608 153.99 133.872 -1034.7 ENERGY: 114500 6370.4992 12320.7185 5078.1979 243.3637 -113454.7169 1195.5974 3.6407 0.0000 35204.6063 -53038.0934 308.4409 -88242.6996 -52853.1715 309.3692 -12245.1388 -175.6857 457412.4503 -6.1703 -0.9808 SMD 114600 -10.7698 -14.1623 5.21808 0 0 -342.56 PRESSURE: 114600 -11671 464.763 222.782 464.763 -12174.1 364.473 238.476 373.195 -14011.1 GPRESSURE: 114600 478.767 127.516 171.802 202.332 346.385 114.174 211.09 142.791 -1590.93 PRESSAVG: 114600 538.463 40.2965 166.884 40.2965 518.5 173.505 184.295 185.626 -1120.97 GPRESSAVG: 114600 542.757 28.452 172.703 45.5842 509.899 174.934 182.468 184.511 -1119.26 ENERGY: 114600 6437.9011 12080.2354 5060.6236 246.8864 -113493.5821 1226.1045 1.4046 0.0000 35406.1256 -53034.3008 310.2065 -88440.4264 -52847.1409 309.9458 -12618.7459 -255.2607 456993.9300 -21.3359 -22.2008 SMD 114700 -10.6445 -14.0199 5.1631 0 0 -323.808 PRESSURE: 114700 -11459.5 -182.17 -9.72964 -182.17 -11978.1 380.339 2.1104 387.641 -13371.2 GPRESSURE: 114700 883.993 -191.976 -17.3311 -136.28 419.183 167.127 140.373 197.122 -975.115 PRESSAVG: 114700 528.551 -25.2766 236.154 -25.2766 506.215 107.217 248.78 113.138 -1043.61 GPRESSAVG: 114700 528.416 -21.4205 224.165 -27.1086 510.479 90.9443 251.378 114.277 -1055.89 ENERGY: 114700 6462.9855 12277.2872 5078.3804 246.0136 -113839.7867 1409.3474 0.4239 0.0000 35347.9457 -53017.4030 309.6967 -88365.3487 -52830.9705 309.7187 -12269.5855 109.3536 455816.4455 -2.9467 -5.6656 SMD 114800 -10.8191 -13.7723 5.04352 0 0 -282.612 PRESSURE: 114800 -10972.5 -90.5229 10.4479 -90.5229 -11803.8 127.805 17.6742 132.331 -12960.3 GPRESSURE: 114800 1065.12 51.2524 238.105 64.2098 589.719 60.1363 72.5572 -40.633 -624.733 PRESSAVG: 114800 618.186 23.4632 161.6 23.4632 592.311 177.843 171.53 187.703 -1174.4 GPRESSAVG: 114800 616.206 26.0042 180.2 26.3253 588.466 192.369 167.789 181.383 -1176.49 ENERGY: 114800 6488.3109 12314.3965 5111.7111 254.5948 -113532.8778 1317.2201 0.1538 0.0000 35101.8407 -52944.6499 307.5405 -88046.4905 -52762.6622 309.6465 -11912.2442 343.3689 456133.3249 12.0333 9.3947 SMD 114900 -10.8118 -13.6455 5.00048 0 0 -268.007 PRESSURE: 114900 -12042.2 -302.823 -119.092 -302.823 -11861.3 616.907 -103.608 618.846 -13348.7 GPRESSURE: 114900 -200.456 -108.864 -152.613 -172.974 129.057 583.935 -112.2 418.94 -1448.69 PRESSAVG: 114900 615.567 19.8213 110.775 19.8213 532.911 51.1944 122.398 55.5847 -1090.29 GPRESSAVG: 114900 607.655 20.3668 97.5565 19.8708 532.914 48.6185 121.634 64.3222 -1080.07 ENERGY: 114900 6488.3806 12370.6180 5032.3224 262.4415 -113370.9559 1072.2794 0.8839 0.0000 35148.8444 -52995.1857 307.9523 -88144.0301 -52808.5915 309.5484 -12417.3910 -506.6956 456851.9929 19.3963 20.1651 SMD 115000 -10.8425 -13.6777 5.0085 0 0 -271.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 115000 -11738.6 -7.75692 -42.3411 -7.75692 -12116.7 342.679 -18.1017 353.874 -12631.7 GPRESSURE: 115000 440.354 -130.991 52.757 104.892 112.168 135.857 -253.704 276.906 -661.217 PRESSAVG: 115000 549.303 -29.0262 25.5999 -29.0262 569.045 136.164 44.1198 142.99 -1040.36 GPRESSAVG: 115000 547.343 -30.4825 31.5508 -35.404 572.556 131.672 43.2829 130.659 -1042.63 TIMING: 115000 CPU: 2620.67, 0.0228015/step Wall: 2620.67, 0.0228015/step, 37.2741 hours remaining, 175.324219 MB of memory 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 6400.6459 12352.5479 5003.2231 246.4325 -113260.9172 1019.4144 2.7936 0.0000 35203.9897 -53031.8700 308.4355 -88235.8598 -52839.5429 308.7072 -12162.3482 -36.2319 456091.3850 25.9971 25.7576 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 -10.9789 -13.8478 5.09913 0 0 -302.974 PRESSURE: 115100 -11959.7 -71.1335 296.905 -71.1335 -11918.8 89.1093 321.291 99.7011 -13215.3 GPRESSURE: 115100 220.249 91.0823 190.489 68.3362 400.594 160.131 154.028 206.997 -1044.32 PRESSAVG: 115100 409.169 -39.7381 36.085 -39.7381 481.456 174.529 59.2723 185.825 -974.469 GPRESSAVG: 115100 426.207 -32.4038 35.944 -38.544 479.487 171.652 64.0542 198.557 -981.352 ENERGY: 115100 6419.9985 12256.9491 5100.9615 247.8216 -113365.1211 1141.5433 2.3115 0.0000 35194.0813 -53001.4545 308.3487 -88195.5357 -52814.0453 309.3719 -12364.5651 -141.1599 455886.1752 -27.9477 -25.2193 SMD 115200 -10.4377 -13.8687 5.00072 0 0 -269.134 PRESSURE: 115200 -11530.2 -209.992 443.712 -209.992 -11319.9 67.7531 464.109 79.7831 -13172.6 GPRESSURE: 115200 499.809 -1.33982 94.0968 10.7798 774.933 14.3036 245.202 175.029 -1119.26 PRESSAVG: 115200 548.279 -24.5403 143.46 -24.5403 533.472 108.589 166.425 118.752 -1063.71 GPRESSAVG: 115200 539.69 -40.0013 145.653 -27.3444 534.657 112.026 161.778 116.981 -1069.29 ENERGY: 115200 6385.4698 12298.9297 5072.9409 251.2923 -113248.4896 1099.3797 1.8522 0.0000 35202.1160 -52936.5090 308.4190 -88138.6249 -52747.1079 309.1166 -12007.5747 51.8282 456043.5046 6.0144 1.6855 SMD 115300 -10.31 -13.4375 5.099 0 0 -303.622 PRESSURE: 115300 -11919.8 -196.134 548.456 -196.134 -11938.4 215.47 559.155 227.863 -12863.1 GPRESSURE: 115300 438.223 56.853 325.458 -208.984 429.246 183.93 195.945 270.365 -693.799 PRESSAVG: 115300 503.146 -81.6921 104.138 -81.6921 558.591 102.377 118.699 114.662 -1070.3 GPRESSAVG: 115300 502.188 -89.335 103.463 -80.8582 560.043 112.222 106.377 114.741 -1065.38 ENERGY: 115300 6415.9065 12394.9455 5094.7231 265.0957 -113610.8348 1279.6565 1.0488 0.0000 35235.1785 -52924.2800 308.7087 -88159.4585 -52742.8362 310.1975 -12240.4416 57.8898 454729.9012 -2.8527 -1.0507 SMD 115400 -10.1307 -13.8855 5.12961 0 0 -314.603 PRESSURE: 115400 -11902.3 206.423 168.016 206.423 -11866.7 112.663 180.15 131.834 -13685.7 GPRESSURE: 115400 178 126.346 263.186 175.97 378.466 162.963 95.2572 181.043 -1649.78 PRESSAVG: 115400 526.509 -60.6547 106.521 -60.6547 562.585 183.135 116.358 199.327 -1084.13 GPRESSAVG: 115400 531.933 -37.7444 103.16 -62.5112 559.741 174.843 134.28 199.846 -1078.5 ENERGY: 115400 6318.1460 12324.5878 5094.0075 261.5772 -113309.9970 1131.5050 1.3589 0.0000 35196.9487 -52981.8658 308.3738 -88178.8145 -52790.7427 309.2901 -12484.8767 -364.4364 455550.6339 1.6538 4.3900 SMD 115500 -10.5527 -14.5688 4.85468 0 0 -219.444 PRESSURE: 115500 -11503 179.18 401.039 179.18 -11402.1 -80.6962 411.467 -55.2401 -13272.3 GPRESSURE: 115500 657.216 313.91 225.946 -68.9379 728.332 -25.5842 207.55 -147.231 -1317.74 PRESSAVG: 115500 579.567 36.4806 173.362 36.4806 622.166 62.1012 184.785 88.6742 -1218.5 GPRESSAVG: 115500 578.856 31.2869 178.277 48.476 616.471 61.6335 174.821 95.2005 -1218.61 ENERGY: 115500 6434.8738 12265.2398 5076.6754 231.8030 -113637.4030 1301.6763 2.3528 0.0000 35388.8955 -52935.8864 310.0555 -88324.7819 -52755.7743 309.3147 -12059.1286 22.6040 455077.1586 -5.5884 -7.7595 SMD 115600 -10.9129 -14.8049 5.13501 0 0 -317.175 PRESSURE: 115600 -12109.9 25.1965 271.814 25.1965 -11302.9 6.93815 281.334 25.6204 -13420.7 GPRESSURE: 115600 277.392 -95.5693 220.602 -80.1429 809.007 133.623 291.472 4.70129 -1369.92 PRESSAVG: 115600 554.932 -15.5924 214.96 -15.5924 685.502 114.461 224.524 133.618 -1260 GPRESSAVG: 115600 556.81 -12.3946 203.786 -20.0527 686.986 115.058 233.606 125.125 -1255.11 ENERGY: 115600 6386.2075 12334.5683 5115.0251 245.4358 -113551.5384 1190.3962 1.7736 0.0000 35286.4396 -52991.6922 309.1578 -88278.1318 -52808.1604 309.6988 -12277.8263 -94.5082 456748.2759 -6.5201 -3.7697 SMD 115700 -10.8128 -14.8036 4.98018 0 0 -263.737 PRESSURE: 115700 -11820.4 286.48 24.8976 286.48 -11992.3 195.291 34.3953 209.605 -13327.8 GPRESSURE: 115700 406.308 231.806 146.624 201.457 329.289 310.046 191.451 176.192 -1176.97 PRESSAVG: 115700 484.167 -54.5468 206.527 -54.5468 705.402 134.005 216.395 148.537 -1208.92 GPRESSAVG: 115700 488.373 -59.8406 216.047 -45.6667 704.105 141.891 210.906 150.951 -1210.17 ENERGY: 115700 6447.9320 12365.3219 5071.6542 240.3452 -113353.1534 1146.0345 1.1661 0.0000 35157.1060 -52923.5935 308.0247 -88080.6994 -52742.9217 309.7130 -12380.1700 -147.1252 455639.8075 -6.4498 -5.8960 SMD 115800 -10.3485 -14.6159 5.11781 0 0 -311.893 PRESSURE: 115800 -11771.4 -23.1594 335.948 -23.1594 -11482.5 423.665 340.805 452.144 -13151.8 GPRESSURE: 115800 798.682 -145.746 234.057 -62.3008 788.662 154.716 111.563 23.4559 -1056.82 PRESSAVG: 115800 604.429 -84.0448 209.674 -84.0448 630.093 47.133 214.617 68.3051 -1284.66 GPRESSAVG: 115800 592.347 -84.7664 214.142 -99.1949 633.781 34.9995 202.689 67.0989 -1289.47 ENERGY: 115800 6331.8165 12380.7395 5072.5512 240.6938 -113357.9185 1217.5768 2.2299 0.0000 35117.9054 -52994.4054 307.6812 -88112.3108 -52811.9332 309.3766 -12135.2208 176.8428 455960.2982 -16.7113 -21.1151 SMD 115900 -10.3813 -14.3093 4.96125 0 0 -257.853 PRESSURE: 115900 -12309.3 -295.523 277.933 -295.523 -11729.5 73.7671 284.671 101.19 -12991.3 GPRESSURE: 115900 272.808 -434.602 251.182 -346.771 430.973 -87.2134 229.578 113.426 -1001.69 PRESSAVG: 115900 556.158 -96.8047 186.439 -96.8047 704.146 85.7884 192.911 116.513 -1242.17 GPRESSAVG: 115900 555.988 -100.283 173.341 -87.0264 700.242 89.7191 197.933 112.811 -1234.4 ENERGY: 115900 6335.6326 12308.7014 5054.5707 259.1137 -113172.1211 1168.7539 1.7431 0.0000 35052.9254 -52990.6802 307.1119 -88043.6056 -52810.3326 308.7884 -12343.3600 -99.3016 457172.2901 6.0450 7.2773 SMD 116000 -10.6708 -14.2663 5.21993 0 0 -348.064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 116000 -12042.4 -146.09 -46.8496 -146.09 -11153.9 182.646 -38.8728 199.645 -13409.7 GPRESSURE: 116000 396.57 -83.0152 -1.69686 -151.304 963.752 176.439 54.157 -107.084 -1260.87 PRESSAVG: 116000 502.428 -164.233 135.105 -164.233 613.088 -3.74783 142.34 18.4184 -1108.67 GPRESSAVG: 116000 500.181 -143.748 135.859 -171.926 621.398 2.57228 145.778 19.48 -1120.89 TIMING: 116000 CPU: 2643.46, 0.0227875/step Wall: 2643.46, 0.0227875/step, 37.2449 hours remaining, 175.324219 MB of memory 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 6374.0936 12349.9544 5089.2070 249.8877 -113511.0312 1187.5501 1.2068 0.0000 35198.2095 -53060.9220 308.3848 -88259.1315 -52878.8861 308.5662 -12201.9750 33.1498 456209.5944 2.2809 0.2278 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 -10.68 -14.8157 5.32403 0 0 -384.578 PRESSURE: 116100 -12358.6 -363.638 -151.239 -363.638 -11610.2 258.789 -144.103 279.957 -13422.5 GPRESSURE: 116100 -25.971 -28.7241 -107.07 -58.146 744.256 43.8868 -27.3756 -140.66 -1083.47 PRESSAVG: 116100 527.284 -126.266 24.8155 -126.266 699.95 27.7357 29.0952 44.179 -1186.04 GPRESSAVG: 116100 526.366 -139.078 22.908 -119.006 698.826 19.8977 40.4741 46.5208 -1183.77 ENERGY: 116100 6416.7160 12470.3753 5072.5415 251.6577 -113579.4988 1381.9137 1.1018 0.0000 34944.5127 -53040.6800 306.1621 -87985.1927 -52858.6475 308.8913 -12463.7716 -121.7292 455603.7033 13.7320 13.8060 SMD 116200 -10.6394 -14.4157 4.84623 0 0 -218.937 PRESSURE: 116200 -11536.5 -471.181 -131.991 -471.181 -11457.3 163.596 -129.332 182.355 -13259.1 GPRESSURE: 116200 667.084 -176.164 -92.2728 -46.6182 778.438 -78.6855 60.3534 10.1358 -1016.52 PRESSAVG: 116200 516.382 -173.829 32.0063 -173.829 697.032 55.5417 38.4852 77.229 -1132.18 GPRESSAVG: 116200 513.978 -169.029 45.4138 -183.319 698.555 62.2061 26.1637 76.0889 -1130.16 ENERGY: 116200 6328.3875 12361.0907 5006.2093 232.0071 -113589.9801 1361.2905 0.9113 0.0000 35270.0976 -53029.9862 309.0147 -88300.0837 -52838.8925 309.6843 -12084.3045 142.9993 455467.3350 27.0790 27.4576 LDB: ============= START OF LOAD BALANCING ============== 2656.68 LDB: ============== END OF LOAD BALANCING =============== 2656.68 SMD 116300 -10.8619 -14.2447 4.95486 0 0 -257.023 PRESSURE: 116300 -11015.3 -306.263 50.1573 -306.263 -11196.9 209.961 51.9634 218.158 -12664.4 GPRESSURE: 116300 1036.21 -3.91059 293.635 -59.1984 947.955 267.156 234.73 164.174 -669.777 PRESSAVG: 116300 504.961 -187.707 172.799 -187.707 623.156 138.872 174.381 153.38 -1141.18 GPRESSAVG: 116300 502.342 -187.169 163.186 -185.769 614.547 129.4 177.235 160.693 -1138.93 ENERGY: 116300 6231.2405 12346.5909 5086.2691 250.1682 -113628.0944 1344.5536 0.1340 0.0000 35282.3541 -53086.7839 309.1220 -88369.1380 -52906.3097 308.7648 -11625.5439 438.1278 455244.3655 -4.3538 -7.3462 LDB: ============= START OF LOAD BALANCING ============== 2658.96 LDB: TIME 2658.96 LOAD: AVG 1.56083 MAX 1.62582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2821 LDB: TIME 2658.96 LOAD: AVG 1.56083 MAX 1.62582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2821 LDB: ============== END OF LOAD BALANCING =============== 2658.96 SMD 116400 -10.369 -14.3481 4.99251 0 0 -270.45 PRESSURE: 116400 -12044.9 104.817 68.7156 104.817 -11590 100.21 71.091 107.048 -13007.5 GPRESSURE: 116400 334.449 62.8639 28.1913 62.9993 429.645 179.878 7.69042 349.575 -990.219 PRESSAVG: 116400 508.282 -17.8015 88.4999 -17.8015 554.773 16.8872 91.2226 27.7863 -1049.7 GPRESSAVG: 116400 515.548 -41.1261 94.0313 -10.1084 553.315 26.2564 88.539 22.1921 -1044.47 ENERGY: 116400 6386.0175 12271.3528 5053.9124 233.0897 -113419.7590 1202.4239 1.0123 0.0000 35152.9852 -53118.9652 307.9886 -88271.9504 -52938.4255 309.2016 -12214.1236 -75.3751 455219.0995 4.4518 8.1305 SMD 116500 -10.4712 -14.5475 4.94756 0 0 -255.182 PRESSURE: 116500 -11978.1 -243.583 66.094 -243.583 -11327 -43.5436 73.3906 -32.53 -12870.2 GPRESSURE: 116500 456.514 -38.9223 235.695 50.7156 587.145 7.85027 137.29 9.19354 -872.522 PRESSAVG: 116500 441.821 -78.9663 81.0548 -78.9663 573.767 -68.2317 86.1662 -60.9462 -1103.58 GPRESSAVG: 116500 441.572 -69.0372 72.5366 -86.0158 579.038 -58.9319 95.6075 -70.6504 -1104.23 ENERGY: 116500 6312.9755 12240.4689 5069.1648 249.2565 -113700.2325 1439.1519 1.1208 0.0000 35192.6449 -53195.4492 308.3361 -88388.0941 -53014.9406 308.1854 -12058.4154 57.0453 455042.1469 -29.3314 -27.8739 SMD 116600 -10.5144 -14.6347 5.07848 0 0 -301.01 PRESSURE: 116600 -12089.8 -292.223 132.126 -292.223 -11577.5 -85.1647 140.07 -61.0049 -13317.4 GPRESSURE: 116600 391.33 -120.284 124.536 62.7048 286.275 -48.1647 0.31279 -67.5727 -1346.84 PRESSAVG: 116600 356.131 -30.3809 -49.8486 -30.3809 670.056 41.2222 -42.4173 57.9241 -972.731 GPRESSAVG: 116600 356.44 -19.3663 -46.0218 -17.0399 672.363 26.561 -48.4397 72.6197 -978.975 ENERGY: 116600 6365.2479 12371.2147 5100.8272 238.2568 -113328.9037 1101.0266 1.4423 0.0000 34845.8430 -53305.0451 305.2976 -88150.8881 -53121.1434 307.7390 -12328.2453 -223.0770 456337.8466 17.8183 16.6093 SMD 116700 -10.2995 -14.7564 5.51994 0 0 -454.72 PRESSURE: 116700 -12464.7 -533.622 260.552 -533.622 -11609.8 -123.94 265.277 -84.6484 -13779.2 GPRESSURE: 116700 260.758 -298.786 289.569 -441.3 330.467 181.141 62.7958 -65.7087 -1526.44 PRESSAVG: 116700 371.548 -108.625 4.15471 -108.625 595.489 145.1 9.48921 177.81 -960.449 GPRESSAVG: 116700 374.872 -124.606 10.4662 -109.045 593.891 154.093 17.7909 172.843 -958.803 ENERGY: 116700 6362.9623 12153.7773 5057.0738 259.4513 -113370.3772 1181.0267 2.3249 0.0000 35231.8630 -53121.8978 308.6797 -88353.7609 -52936.0905 307.4934 -12617.8767 -311.7381 456672.1334 2.1960 3.3199 SMD 116800 -10.1297 -14.2742 4.94186 0 0 -254.245 PRESSURE: 116800 -11139 -316.443 34.5094 -316.443 -10875.9 -311.804 48.4668 -280.157 -13000 GPRESSURE: 116800 1051.88 -142.054 26.8512 -263.658 1148.72 -177.935 87.3993 -175.617 -765.877 PRESSAVG: 116800 540.731 -114.859 33.7097 -114.859 595.759 38.639 44.7363 79.7781 -1098.35 GPRESSAVG: 116800 533.836 -106.481 29.1036 -127.084 594.287 28.429 42.6156 77.401 -1094.3 ENERGY: 116800 6253.1408 12250.0884 5044.9502 236.7873 -113554.8264 1312.3723 2.2762 0.0000 35329.3336 -53125.8776 309.5336 -88455.2112 -52940.3699 308.4483 -11671.6231 478.2398 455055.6210 12.7117 11.2743 SMD 116900 -9.80649 -13.931 4.69508 0 0 -168.861 PRESSURE: 116900 -12095.4 -334.131 43.754 -334.131 -11638.2 -331.967 58.5697 -316.242 -13480.6 GPRESSURE: 116900 469.469 14.2642 -197.232 -252.95 736.247 -272.309 102.525 -66.1251 -1300.65 PRESSAVG: 116900 549.754 -124.584 69.356 -124.584 486.182 -52.9071 83.9754 -28.8703 -1104.06 GPRESSAVG: 116900 555.503 -125.43 68.1846 -128.341 491.253 -55.3592 66.1203 -22.3435 -1107.59 ENERGY: 116900 6434.9823 12330.8838 5037.9451 253.0717 -113550.1451 1170.0529 1.5789 0.0000 35118.7965 -53202.8338 307.6891 -88321.6303 -53020.3146 309.0109 -12404.7113 -31.6456 455458.3863 -22.7089 -20.2790 SMD 117000 -9.88729 -13.8399 4.83262 0 0 -216.99 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 117000 -11626.8 -386.232 -86.002 -386.232 -11796.1 -116.16 -75.1659 -89.713 -12946.4 GPRESSURE: 117000 437.921 -45.7548 62.4388 -9.27761 557.767 -243.571 16.7772 -150.563 -831.337 PRESSAVG: 117000 544.314 -108.693 18.8078 -108.693 615.565 83.3816 31.8492 104.162 -1110.27 GPRESSAVG: 117000 546.676 -105.283 15.9608 -95.9694 615.81 85.1266 41.5851 99.2587 -1110.32 TIMING: 117000 CPU: 2666.25, 0.0227947/step Wall: 2666.25, 0.0227947/step, 37.2503 hours remaining, 175.324219 MB of memory 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 6390.3191 12463.2280 5014.0113 247.5652 -113434.1169 1170.5825 2.1897 0.0000 34970.4363 -53175.7847 306.3892 -88146.2210 -52995.3519 308.3102 -12123.1083 54.7837 455701.0607 16.5352 17.3900 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 -9.88743 -14.0115 4.94827 0 0 -257.512 PRESSURE: 117100 -11490.2 -304.259 64.8373 -304.259 -11911.9 134.28 74.0789 167.747 -13138.4 GPRESSURE: 117100 509.812 -186.331 136.102 -291.231 625.039 88.6384 -118.276 122.247 -1003.27 PRESSAVG: 117100 636.712 -82.0109 2.57523 -82.0109 450.295 46.5196 12.1836 75.9278 -1140.7 GPRESSAVG: 117100 630.942 -73.5102 1.28339 -82.052 450.06 40.7782 16.1283 80.6208 -1139.33 ENERGY: 117100 6425.3791 12325.9427 5085.0405 256.5488 -113700.0047 1293.0223 2.8624 0.0000 35099.4951 -53211.7139 307.5199 -88311.2090 -53037.2529 308.9339 -12180.1596 43.8599 454731.3052 -17.8978 -19.4409 SMD 117200 -9.78556 -14.0178 4.97842 0 0 -268.335 PRESSURE: 117200 -12278.9 33.8395 -1.72295 33.8395 -11050.6 272.229 2.05085 302.467 -12876.8 GPRESSURE: 117200 377.079 49.8524 40.9388 -12.4686 1148.39 83.786 77.7986 213.902 -751.05 PRESSAVG: 117200 591.22 -191.46 142.679 -191.46 545.852 124.357 149.655 155.952 -1124.27 GPRESSAVG: 117200 596.471 -200.709 151.485 -199.902 541.181 131.059 157.388 145.262 -1120.26 ENERGY: 117200 6375.4819 12265.0092 5095.3057 229.4835 -113517.5469 1250.7844 2.3525 0.0000 35201.1838 -53097.9458 308.4109 -88299.1296 -52918.2665 309.1667 -12068.7786 258.1379 455727.0049 4.2672 5.7959 SMD 117300 -9.65117 -13.7933 4.99514 0 0 -274.489 PRESSURE: 117300 -12526.5 -596.213 -181.283 -596.213 -12236.2 11.3335 -176.321 36.5334 -13590.2 GPRESSURE: 117300 102.564 -295.259 -117.416 -213.721 289.609 -119.817 -34.1116 240.669 -1536.68 PRESSAVG: 117300 539.369 -273.737 -7.50098 -273.737 600.047 8.85512 -4.89814 40.0434 -1166.74 GPRESSAVG: 117300 539.363 -277.075 -11.3924 -255.845 601.875 6.76121 -7.35153 48.4441 -1171.57 ENERGY: 117300 6346.8400 12460.6556 5042.5910 241.9358 -113512.3354 973.2780 2.1992 0.0000 35365.7318 -53079.1040 309.8525 -88444.8358 -52890.5416 309.4765 -12784.3083 -381.5009 455693.6632 -9.1082 -10.1100 SMD 117400 -9.8156 -13.5611 4.71578 0 0 -177.788 PRESSURE: 117400 -12497.7 -685.669 -282.367 -685.669 -11979.7 34.2384 -276.765 55.7868 -13123.5 GPRESSURE: 117400 265.237 -525.36 -105.397 -355.842 673.468 116.525 -132.836 149.867 -1016.89 PRESSAVG: 117400 682.097 -152.28 -2.35914 -152.28 525.985 91.1267 3.50033 114.701 -1086.41 GPRESSAVG: 117400 682.874 -152.489 -8.67862 -152.515 519.59 97.1397 1.18083 105.878 -1086.73 ENERGY: 117400 6440.2912 12227.5846 5058.9129 250.8636 -113415.5629 1181.7628 1.5667 0.0000 35116.3041 -53138.2770 307.6672 -88254.5811 -52956.4427 309.3956 -12533.6426 -26.0615 455646.1124 40.5570 38.5783 SMD 117500 -10.0479 -13.8499 5.17718 0 0 -338.426 PRESSURE: 117500 -11216 -204.642 -216.649 -204.642 -11204.7 -54.7165 -204.394 -25.1173 -13001.2 GPRESSURE: 117500 919.191 -44.1091 -22.5959 42.4512 846.585 5.92959 -11.3032 97.9746 -1009.69 PRESSAVG: 117500 586.922 -176.34 13.0761 -176.34 479.629 64.1241 22.7716 89.2638 -1042.38 GPRESSAVG: 117500 575.766 -170.861 20.1857 -183.472 486.153 63.4128 18.1367 103.827 -1043.54 ENERGY: 117500 6274.1644 12384.4215 5126.3154 226.7282 -113325.8270 1148.8901 2.3259 0.0000 35024.3403 -53138.6411 306.8615 -88162.9814 -52951.9616 309.2446 -11807.2822 252.0289 455618.8441 8.0576 6.1274 SMD 117600 -9.94566 -14.3072 5.39821 0 0 -415.559 PRESSURE: 117600 -11395.7 -24.1359 -192.118 -24.1359 -11392.8 -220.917 -168.952 -195.906 -13911.7 GPRESSURE: 117600 642.477 -144.333 -247.715 15.5057 789.013 -190.422 77.9304 -156.469 -1635.31 PRESSAVG: 117600 681.508 -120.875 98.5226 -120.875 576.011 -114.648 115.63 -84.588 -1266.29 GPRESSAVG: 117600 687.539 -127.319 98.6501 -130.613 576.69 -117.132 115.596 -89.3136 -1264.26 ENERGY: 117600 6412.5906 12318.6443 5023.0712 249.2767 -113554.9115 1254.7885 2.8513 0.0000 35178.2938 -53115.3950 308.2103 -88293.6888 -52932.0437 309.3068 -12233.4101 -67.9407 455464.7691 -2.9242 -0.0104 SMD 117700 -10.0893 -14.7006 5.27024 0 0 -371.45 PRESSURE: 117700 -11676.9 -27.5507 302.07 -27.5507 -11883.8 -250.619 325.024 -230.12 -14027.9 GPRESSURE: 117700 507.176 -127.842 169.76 156.063 357.082 -205.221 73.0565 -118.109 -1879.89 PRESSAVG: 117700 795.888 -160.709 114.043 -160.709 604.384 -121.702 134.348 -98.7007 -1270.52 GPRESSAVG: 117700 791.736 -152.692 113.383 -165.3 605.689 -120.977 126.362 -109.099 -1267.74 ENERGY: 117700 6397.2224 12247.2009 5078.7054 248.0670 -113443.0768 1130.6640 2.2573 0.0000 35213.2126 -53125.7472 308.5163 -88338.9598 -52933.4244 309.3649 -12529.5599 -338.5440 455714.1922 43.2523 43.2267 SMD 117800 -10.1583 -14.4491 5.20651 0 0 -349.657 PRESSURE: 117800 -11173.5 129.986 99.77 129.986 -11424.5 -282.755 124.951 -265.853 -13178.8 GPRESSURE: 117800 939.476 51.8561 124.383 86.2627 672.614 -114.09 213.325 40.6466 -958.396 PRESSAVG: 117800 655.289 -129.606 163.234 -129.606 438.148 -94.8207 188.258 -78.6849 -1155.27 GPRESSAVG: 117800 664.512 -124.482 167.078 -108.614 431.31 -88.5322 197.573 -72.4117 -1158.5 ENERGY: 117800 6323.6220 12264.7078 5044.5512 252.4312 -113647.6989 1431.8287 2.6314 0.0000 35131.1287 -53196.7979 307.7971 -88327.9266 -53014.1837 308.4912 -11925.5984 217.8979 455801.1316 -20.6109 -20.8924 SMD 117900 -9.87154 -14.5255 5.07766 0 0 -305.242 PRESSURE: 117900 -11901.1 190.473 178.801 190.473 -11593.1 222.517 200.69 239.775 -12826.2 GPRESSURE: 117900 552.436 52.4241 207.446 42.563 414.341 24.6632 228.882 97.6261 -774.623 PRESSAVG: 117900 572.87 -5.87951 88.8513 -5.87951 632.369 -0.895521 111.265 19.2683 -1229.85 GPRESSAVG: 117900 578.409 -7.54804 92.8033 -21.0533 634.58 -0.0858519 113.491 20.763 -1233.19 ENERGY: 117900 6377.3825 12190.3975 5072.6828 255.8596 -114054.7746 1601.4940 2.9902 0.0000 35283.8793 -53270.0887 309.1354 -88553.9679 -53087.4619 308.7000 -12106.7956 64.0513 455781.9920 -8.2033 -6.7324 SMD 118000 -10.306 -14.5836 5.06921 0 0 -302.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 118000 -11844.2 274.128 232.246 274.128 -11427.7 -206.464 255.783 -201.063 -13022.1 GPRESSURE: 118000 632.763 109.967 156.966 64.7695 824.163 -108.906 196.141 -81.9166 -952.591 PRESSAVG: 118000 631.573 36.5343 139.422 36.5343 667.634 -18.2772 162.458 -5.95128 -1279.41 GPRESSAVG: 118000 621.192 35.9038 134.965 33.7933 674.41 -23.3623 150.416 -2.01025 -1277.69 TIMING: 118000 CPU: 2689.02, 0.0227638/step Wall: 2689.02, 0.0227638/step, 37.1935 hours remaining, 175.324219 MB of memory 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 6324.6332 12180.7408 5067.6774 244.5577 -113478.7992 1224.1511 1.9402 0.0000 35169.8544 -53265.2445 308.1364 -88435.0988 -53081.9628 308.3579 -12097.9953 168.1116 456145.4327 6.5998 5.9693 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 -11.0004 -14.8115 5.16635 0 0 -336.749 PRESSURE: 118100 -12181.9 -141.966 288.332 -141.966 -11399.5 -10.8292 311.808 -6.6287 -13167.4 GPRESSURE: 118100 274.327 2.49598 326.556 -146.458 651.609 -39.2175 345.738 -74.9321 -1273.02 PRESSAVG: 118100 576.48 -80.7783 97.5501 -80.7783 707.847 99.8891 120.902 104.57 -1166.76 GPRESSAVG: 118100 575.109 -88.7955 87.9797 -70.8592 704.331 99.1103 138.182 106.195 -1171.76 ENERGY: 118100 6305.3750 12317.7414 5074.1282 256.9999 -113509.4688 1027.3470 1.6844 0.0000 35255.3569 -53270.8359 308.8855 -88526.1928 -53081.8535 308.0316 -12249.6005 -115.6955 456054.3780 39.1890 35.8940 SMD 118200 -10.6761 -14.8788 5.05176 0 0 -297.287 PRESSURE: 118200 -11503.3 -207.566 194.251 -207.566 -11270 -31.7119 212.444 -19.2782 -12768 GPRESSURE: 118200 661.038 155.363 134.502 -108.353 833.644 -29.641 123.395 38.6151 -1042.53 PRESSAVG: 118200 514.721 20.7505 164.144 20.7505 619.356 93.831 184.622 103.56 -1188.58 GPRESSAVG: 118200 522.583 31.8815 168.585 13.1928 621.454 85.0139 183.856 99.3896 -1187.6 ENERGY: 118200 6255.3047 12291.0390 5032.0362 263.4708 -113435.1983 1267.1983 1.9214 0.0000 35075.5168 -53248.7111 307.3099 -88324.2279 -53064.4083 307.9831 -11847.1209 150.7157 455663.2986 -18.1674 -14.5217 SMD 118300 -10.4498 -14.5189 4.8076 0 0 -212.814 PRESSURE: 118300 -11977.2 -504.39 -87.4492 -504.39 -11613.4 -23.0058 -72.2516 -13.6093 -12960.5 GPRESSURE: 118300 44.4693 -298.552 -165.365 -459.079 566.423 -269.117 254.772 -187.923 -1231.48 PRESSAVG: 118300 429.464 -64.4068 122.887 -64.4068 651.97 83.492 140.09 94.2742 -1105.82 GPRESSAVG: 118300 428.503 -82.4097 114.17 -53.103 652.201 91.5013 136.405 85.5091 -1095.27 ENERGY: 118300 6357.5003 12244.2564 5021.3909 248.2937 -113443.2223 1042.6314 1.3930 0.0000 35310.5704 -53217.1862 309.3693 -88527.7566 -53035.4210 308.2061 -12183.7036 -206.8619 456040.6210 -8.1280 -4.8560 SMD 118400 -10.218 -14.61 5.57758 0 0 -480.65 PRESSURE: 118400 -12088 105.047 141.151 105.047 -11466.4 6.39978 165.42 16.4071 -13076.5 GPRESSURE: 118400 145.984 -29.0805 217.412 -117.405 506.72 -82.9581 383.033 -78.8182 -1256.42 PRESSAVG: 118400 396.295 -7.42165 71.5985 -7.42165 667.533 4.61478 91.6423 15.6162 -992.752 GPRESSAVG: 118400 399.817 -3.87098 74.9604 -13.873 668.71 3.39373 88.4481 24.6332 -993.656 ENERGY: 118400 6281.7408 12346.0368 5063.3926 247.0016 -113650.5723 1379.5376 2.6360 0.0000 35153.6102 -53176.6168 307.9941 -88330.2270 -52986.5258 308.8631 -12210.2867 -201.2388 456616.3662 23.6920 24.9569 SMD 118500 -10.2478 -14.9744 5.452 0 0 -437.371 PRESSURE: 118500 -12050.8 521.472 74.8278 521.472 -11805.7 -34.4564 97.3445 -28.2456 -12886.7 GPRESSURE: 118500 221.689 153.473 -97.521 221.381 656.123 185.594 400.435 -227.152 -963.119 PRESSAVG: 118500 346.898 53.2699 85.8571 53.2699 724.815 -14.3626 110.125 -7.19505 -1135.93 GPRESSAVG: 118500 347.054 57.9446 95.1081 49.4874 720.162 -20.5628 111.319 -9.97767 -1137.22 ENERGY: 118500 6306.3179 12320.0115 4990.5781 272.1200 -113498.5462 1196.8366 2.3998 0.0000 35194.6160 -53215.6661 308.3533 -88410.2821 -53034.8359 308.9828 -12247.7508 -28.4358 456642.4770 -21.4051 -23.3344 SMD 118600 -10.565 -14.6925 5.42229 0 0 -427.396 PRESSURE: 118600 -11257.7 260.247 44.9994 260.247 -11587.3 -28.7349 64.9239 -19.4089 -13103.1 GPRESSURE: 118600 854.492 282.823 -4.47569 58.1522 861.109 6.24671 44.2258 142.882 -1244.61 PRESSAVG: 118600 567.462 3.48515 187.259 3.48515 600.103 -7.82829 206.604 -1.04722 -1110.06 GPRESSAVG: 118600 563.276 10.9831 189.693 2.60278 602.719 -2.35652 206.717 5.60905 -1111.37 ENERGY: 118600 6333.2184 12316.6821 5034.8232 258.3809 -113358.9280 1079.0904 1.8932 0.0000 35141.3220 -53193.5177 307.8864 -88334.8397 -53001.8745 308.5646 -11982.7153 156.9982 456652.9067 19.1684 18.2084 SMD 118700 -10.8408 -14.0218 5.58001 0 0 -482.533 PRESSURE: 118700 -11339.8 158.391 200.595 158.391 -11384 -263.769 210.175 -258.894 -13618.6 GPRESSURE: 118700 789.455 194.434 67.3636 -89.0237 949.817 -138.634 251.72 -173.492 -1239.5 PRESSAVG: 118700 596.407 21.0854 140.457 21.0854 758.96 34.6286 156.078 45.1518 -1389.68 GPRESSAVG: 118700 597.511 7.26396 132.373 28.7953 760.247 28.7522 162.089 41.9845 -1387.76 ENERGY: 118700 6391.8796 12261.2639 5063.2333 261.0267 -113623.8452 1434.2935 0.3591 0.0000 35074.7446 -53137.0443 307.3031 -88211.7889 -52957.8423 309.0285 -12114.1525 166.5910 455638.4247 -11.4375 -9.9997 SMD 118800 -10.5226 -14.258 5.71933 0 0 -531.281 PRESSURE: 118800 -11747.2 511.099 -382.378 511.099 -11875.1 -238.743 -375.351 -235.287 -13949 GPRESSURE: 118800 536.366 283.966 -211.309 178.739 511.87 -2.94173 -219.845 -118.856 -1612.21 PRESSAVG: 118800 679.403 28.8664 70.5455 28.8664 637.349 108.108 78.9193 111.826 -1424.3 GPRESSAVG: 118800 680.734 32.1736 65.6461 16.9835 632.261 113.42 82.9674 111.188 -1421.82 ENERGY: 118800 6429.1523 12250.7712 5022.3870 257.2533 -113534.9519 1255.3327 0.5542 0.0000 35133.5615 -53185.9398 307.8184 -88319.5012 -53007.4958 308.7730 -12523.7370 -187.9899 456012.6798 -35.8507 -36.2743 SMD 118900 -10.4549 -14.5894 5.21846 0 0 -357.63 PRESSURE: 118900 -11212.9 160.661 157.104 160.661 -11347.6 102.256 164.597 104.172 -13235.3 GPRESSURE: 118900 903.594 3.05127 182.022 0.957864 927.599 -6.64837 245.724 -11.0052 -886.212 PRESSAVG: 118900 625.25 83.5806 84.7603 83.5806 623.703 25.3576 94.1985 28.0486 -1290.29 GPRESSAVG: 118900 611.74 86.648 87.6976 99.5496 630.113 17.0269 90.2047 26.929 -1294.19 ENERGY: 118900 6452.9093 12297.4655 5068.4378 256.6531 -113823.4371 1484.9707 0.5301 0.0000 35028.3096 -53234.1610 306.8963 -88262.4706 -53061.4832 308.6636 -11931.9560 314.9936 454315.0754 -13.7801 -17.4446 SMD 119000 -10.5651 -14.9742 5.00875 0 0 -285.125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 119000 -11642.8 118.001 154.228 118.001 -11273.2 47.2595 165.448 56.3247 -13503.4 GPRESSURE: 119000 585.118 102.285 195.359 0.433162 874.278 33.9072 217.062 51.7426 -1102.3 PRESSAVG: 119000 563.504 49.1301 48.7436 49.1301 681.082 15.9604 56.9588 22.0906 -1307.85 GPRESSAVG: 119000 564.119 55.2873 57.7957 37.1095 678.886 20.7157 53.616 12.9729 -1308.56 TIMING: 119000 CPU: 2711.74, 0.0227264/step Wall: 2711.74, 0.0227264/step, 37.1261 hours remaining, 175.324219 MB of memory 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 6385.2602 12287.0853 5040.3076 268.5287 -113707.9780 1312.3749 0.9028 0.0000 35190.8158 -53222.7027 308.3200 -88413.5184 -53033.6388 308.1130 -12139.8005 119.0312 454072.3525 -21.0898 -21.8512 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 -10.4223 -14.8005 5.04933 0 0 -299.569 PRESSURE: 119100 -12129.8 42.1159 -99.1921 42.1159 -11645.5 164.557 -82.421 185.893 -13799.4 GPRESSURE: 119100 148.459 249.581 77.5082 132.291 410.558 226.528 100.613 364.834 -1761.52 PRESSAVG: 119100 551.656 15.7028 160.832 15.7028 679.508 -35.1741 175.212 -18.3682 -1166.63 GPRESSAVG: 119100 563.656 12.174 163.483 19.2676 677.627 -26.1282 166.659 -8.45299 -1165.24 ENERGY: 119100 6409.7559 12316.6369 5100.9097 253.9428 -113760.0990 1295.3640 1.8465 0.0000 35199.8811 -53181.7621 308.3995 -88381.6433 -52997.2092 309.0459 -12524.8613 -400.8353 455620.8596 21.5128 25.3469 SMD 119200 -10.3781 -14.9851 5.0875 0 0 -313.176 PRESSURE: 119200 -12357.6 -296.404 -69.2065 -296.404 -11796.5 -98.8279 -53.3066 -74.0247 -13490.6 GPRESSURE: 119200 265.562 -185.65 86.3972 -80.9656 522.532 45.6689 83.0752 -10.7491 -1152.53 PRESSAVG: 119200 641.302 75.9925 -68.9876 75.9925 687.494 81.5101 -53.2016 105.41 -1361.36 GPRESSAVG: 119200 637.624 73.9172 -78.2246 79.3717 695.201 78.4723 -32.487 112.033 -1364.85 ENERGY: 119200 6467.5197 12222.1368 5115.1146 222.2862 -113717.8784 1266.4326 1.9902 0.0000 35255.0241 -53167.3743 308.8826 -88422.3984 -52984.8887 308.7756 -12548.2164 -121.4795 455476.4473 -10.8534 -10.6763 SMD 119300 -9.89977 -15.0354 4.6797 0 0 -171.856 PRESSURE: 119300 -12153.3 -284.625 273.447 -284.625 -11518.3 428.861 288.519 442.984 -13135.4 GPRESSURE: 119300 366.493 -52.987 133.582 -169.504 709.822 137.089 82.8186 180.515 -1044.35 PRESSAVG: 119300 439.799 -1.83672 122.788 -1.83672 734.524 111.437 139.03 132.584 -1202.84 GPRESSAVG: 119300 438.258 -0.234986 123.74 -10.376 728.858 101.458 125.203 125.17 -1209.75 ENERGY: 119300 6397.1723 12296.1216 5065.5438 273.8051 -113562.0570 1257.8242 1.6044 0.0000 35125.8662 -53144.1194 307.7510 -88269.9856 -52966.1217 308.8842 -12268.9905 10.6549 456044.4114 -9.5056 -14.2115 SMD 119400 -10.3416 -14.8936 4.78987 0 0 -210.477 PRESSURE: 119400 -11593.3 -71.085 -17.4365 -71.085 -11443 -5.24039 -12.1278 2.59725 -12969 GPRESSURE: 119400 718.433 -80.4828 -80.9497 6.0021 869.911 -130.086 -91.656 50.3449 -1026.71 PRESSAVG: 119400 520.847 19.283 40.6139 19.283 725.901 -26.9169 50.4949 -19.988 -1209.34 GPRESSAVG: 119400 518.704 19.8726 42.1538 28.7608 728.115 -15.398 57.2674 -24.5285 -1206 ENERGY: 119400 6363.4436 12207.1284 5035.0580 248.8530 -113772.3455 1464.9187 1.0045 0.0000 35315.2274 -53136.7119 309.4101 -88451.9392 -52952.9125 308.8152 -12001.7491 187.2122 456343.1242 12.4684 13.6068 SMD 119500 -10.3618 -14.5982 5.01769 0 0 -289.968 PRESSURE: 119500 -11982.9 2.31086 356.144 2.31086 -11654.2 268.565 364.612 269.278 -13518.6 GPRESSURE: 119500 371.482 -115.626 359.186 -11.3529 460.227 196.122 290.422 152.026 -1382.3 PRESSAVG: 119500 529.715 -40.3937 100.664 -40.3937 692.957 77.8702 110.263 79.6079 -1259.2 GPRESSAVG: 119500 534.717 -33.6185 106.685 -53.4504 690.895 79.4574 103.676 83.5612 -1251.05 ENERGY: 119500 6487.8092 12235.2854 5005.5163 235.8785 -113666.6507 1276.0378 1.2409 0.0000 35259.8582 -53165.0244 308.9249 -88424.8826 -52979.1148 308.4404 -12385.2711 -183.5305 456136.8824 -12.1746 -8.4780 SMD 119600 -10.0823 -14.7648 4.96999 0 0 -273.744 PRESSURE: 119600 -11435.2 168.78 258.692 168.78 -11182.5 -112.968 263.764 -112.788 -13520.2 GPRESSURE: 119600 788.608 220.369 214.63 5.35413 958.223 -173.988 117.779 -11.1782 -1146.7 PRESSAVG: 119600 529.538 4.10378 190.383 4.10378 750.206 103.622 196.027 103.855 -1316.81 GPRESSAVG: 119600 528.63 -8.94525 174.295 9.70662 747.914 93.694 204.269 109.846 -1316.89 ENERGY: 119600 6263.0462 12193.5961 5119.1619 241.7067 -113542.1604 1167.1056 1.1984 0.0000 35352.1541 -53204.1916 309.7336 -88556.3457 -53017.1075 308.5633 -12045.9279 200.0426 455891.7593 -12.3560 -13.4473 SMD 119700 -10.1851 -15.1288 5.02041 0 0 -291.608 PRESSURE: 119700 -11695.4 -154.141 119.652 -154.141 -10976.6 287.114 125.614 302.753 -12979.3 GPRESSURE: 119700 806.81 -78.0702 88.8255 -217.806 1155.6 121.212 128.339 235.541 -752.629 PRESSAVG: 119700 578.473 13.2015 147.33 13.2015 812.798 115.541 149.841 121.27 -1395.59 GPRESSAVG: 119700 576.557 15.4517 144.02 15.8515 814.439 125.836 136.975 120.464 -1400.1 ENERGY: 119700 6411.7927 12132.8999 5034.7376 225.8858 -113950.8011 1565.9652 1.6275 0.0000 35364.3505 -53213.5420 309.8404 -88577.8925 -53030.7544 309.0702 -11883.7775 403.2603 454739.2690 -1.4394 -3.0358 SMD 119800 -10.1435 -14.6166 5.05387 0 0 -303.577 PRESSURE: 119800 -11819.3 -489.012 75.0637 -489.012 -11046.7 28.9811 81.5599 55.9222 -13715.8 GPRESSURE: 119800 637.649 -184.097 220.484 -365.476 987.166 -117.72 126.035 -119.285 -1577.44 PRESSAVG: 119800 540.817 -107.101 74.1751 -107.101 761.713 171.527 80.6844 193.382 -1337.22 GPRESSAVG: 119800 543.859 -104.621 86.9615 -101.722 758.443 176.103 81.1542 190.387 -1339.2 ENERGY: 119800 6448.8499 12271.0344 5116.9496 250.1584 -113585.9557 1245.0893 2.3102 0.0000 35058.2964 -53193.2676 307.1590 -88251.5640 -53013.6071 309.1011 -12193.9314 15.7932 455672.4688 -11.5623 -12.3002 SMD 119900 -9.80428 -14.499 4.95012 0 0 -267.883 PRESSURE: 119900 -12264 -289.601 248.602 -289.601 -11971.3 144.97 252.323 170.485 -13557.3 GPRESSURE: 119900 240.693 -106.434 289.091 -220.425 218.941 304.815 255.39 144.207 -1236.41 PRESSAVG: 119900 516.803 -156.237 183.795 -156.237 597.248 89.0886 188.347 117.586 -1166.95 GPRESSAVG: 119900 505.414 -148.843 187.983 -166.214 595.69 83.2294 191.169 121.437 -1159.6 ENERGY: 119900 6435.9260 12324.6558 5108.8379 241.8955 -113565.5489 1173.2124 1.5252 0.0000 35080.9420 -53198.5540 307.3574 -88279.4960 -53007.8226 308.3656 -12597.5254 -258.9244 455762.2328 -17.6326 -19.4997 SMDTITLE: TS CURRENT_POSITION FORCE SMD 120000 -9.83958 -14.5884 5.01807 0 0 -291.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 120000 -11804 -189.183 548.276 -189.183 -11176.2 83.5668 549.898 96.5487 -13549.5 GPRESSURE: 120000 796.215 -77.7806 144.132 -67.8563 932.532 193.108 256.796 181.457 -1238.82 PRESSAVG: 120000 580.296 -205.344 218.36 -205.344 690.95 124.288 221.147 144.561 -1235.85 GPRESSAVG: 120000 587.95 -211.806 202.418 -196.828 689.906 119.733 226.233 134.6 -1241.25 TIMING: 120000 CPU: 2734.48, 0.0227328/step Wall: 2734.48, 0.0227328/step, 37.1302 hours remaining, 175.324219 MB of memory 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 6350.0871 12266.7638 5085.6906 268.3926 -113724.0481 1452.2889 1.1623 0.0000 35133.0127 -53166.6501 307.8136 -88299.6628 -52985.8569 308.9151 -12176.5632 163.3087 455293.6300 11.7991 12.2017 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 -9.5641 -14.4775 4.76993 0 0 -205.98 PRESSURE: 120100 -11427.7 -123.858 8.6959 -123.858 -11420.3 -335.111 9.37553 -332.179 -13555.2 GPRESSURE: 120100 792.485 -165.029 304.858 -88.8702 692.47 -14.5986 40.8796 -212.336 -1214.07 PRESSAVG: 120100 545.129 -112.166 151.688 -112.166 625.245 -3.45972 151.128 0.334922 -1252.47 GPRESSAVG: 120100 544.544 -112.344 157.084 -116.418 627.076 10.2506 143.853 -8.80874 -1247.45 ENERGY: 120100 6418.8460 12155.7899 5106.7895 259.6152 -114129.6781 1702.9795 0.7323 0.0000 35289.5873 -53195.3386 309.1854 -88484.9259 -53005.6601 308.8511 -12134.3743 90.2947 454112.3946 -27.3663 -25.2772 SMD 120200 -9.67395 -14.3795 4.85499 0 0 -235.877 PRESSURE: 120200 -11937.7 -189.257 199.325 -189.257 -11727.9 -125.99 207.428 -118.956 -13071.4 GPRESSURE: 120200 142.407 -25.2414 197.078 -18.9162 398.705 -17.4401 186.619 62.1474 -1229.47 PRESSAVG: 120200 572.243 -79.648 123.074 -79.648 634.135 -15.3872 129.24 -12.1733 -1283.23 GPRESSAVG: 120200 574.237 -74.2847 131.98 -91.8463 637.519 -29.8468 136.168 10.3203 -1288.09 ENERGY: 120200 6444.3603 12201.2261 5086.4496 266.2358 -113564.5966 1223.4466 0.4415 0.0000 35172.5505 -53169.8862 308.1600 -88342.4367 -52981.4179 308.7394 -12245.6997 -229.4518 454977.3190 -25.6172 -25.4444 LDB: ============= START OF LOAD BALANCING ============== 2747.7 LDB: ============== END OF LOAD BALANCING =============== 2747.7 SMD 120300 -9.86642 -14.4866 4.98445 0 0 -281.198 PRESSURE: 120300 -11739.5 -149.583 -67.1105 -149.583 -11694 -16.1939 -61.6244 -3.25025 -13090.8 GPRESSURE: 120300 382.739 -249.465 93.3646 -139.807 323.456 -31.4918 -94.0417 -115.09 -1199.45 PRESSAVG: 120300 553.737 -104.802 75.4347 -104.802 616.761 -29.5004 80.554 -19.2758 -1176.65 GPRESSAVG: 120300 553.089 -109.859 66.6423 -93.5985 626.326 -19.8253 89.2687 -35.2209 -1180.99 ENERGY: 120300 6404.6781 12307.7091 5072.0426 236.3005 -113686.9243 1240.5848 0.5059 0.0000 35289.0121 -53136.0912 309.1804 -88425.1033 -52943.5063 309.2805 -12174.7669 -164.4191 454553.4766 -2.0510 -0.5258 LDB: ============= START OF LOAD BALANCING ============== 2749.97 LDB: TIME 2749.97 LOAD: AVG 1.56044 MAX 1.61929 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28217 LDB: TIME 2749.97 LOAD: AVG 1.56044 MAX 1.61929 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28217 LDB: ============== END OF LOAD BALANCING =============== 2749.97 SMD 120400 -10.0506 -14.5601 4.94029 0 0 -266.206 PRESSURE: 120400 -11981.1 -286.834 52.5847 -286.834 -11095.9 -74.5555 63.9645 -64.3876 -13376.2 GPRESSURE: 120400 350.26 -260.518 119.812 -210.609 791.815 -97.332 72.5963 -155.39 -1332.14 PRESSAVG: 120400 544.304 -38.892 92.245 -38.892 683.929 105.862 103.019 115.837 -1173.35 GPRESSAVG: 120400 549.285 -40.0097 103.141 -39.1042 674.848 91.0958 94.0803 129.443 -1164.37 ENERGY: 120400 6359.9695 12302.6070 5027.8432 254.7717 -113865.5797 1276.9883 1.0434 0.0000 35463.6934 -53178.6632 310.7108 -88642.3566 -52986.6156 309.0865 -12151.0566 -63.3566 455458.1729 18.2946 19.9210 SMD 120500 -9.9903 -14.4259 5.26921 0 0 -380.818 PRESSURE: 120500 -11886.9 -391.605 -159.453 -391.605 -11199.2 -179.466 -144.906 -162.648 -12855.2 GPRESSURE: 120500 816.443 -93.7417 -45.8557 -219.175 1268.94 29.76 1.78648 56.3144 -403.814 PRESSAVG: 120500 338.208 -56.8694 -37.2192 -56.8694 672.567 -8.90062 -25.048 4.30061 -1017.24 GPRESSAVG: 120500 347.506 -48.4154 -37.3965 -59.1449 682.927 2.02036 -31.171 0.948202 -1028.57 ENERGY: 120500 6377.9449 12284.9666 5060.9363 264.5551 -113653.7549 1379.1499 1.4654 0.0000 35094.1811 -53190.5556 307.4734 -88284.7367 -53000.4663 309.4731 -11980.4481 560.5241 454731.5855 -2.1560 0.6221 SMD 120600 -10.0488 -14.6352 5.08504 0 0 -317.185 PRESSURE: 120600 -12219.2 -95.4827 -442.34 -95.4827 -11785.1 -216.418 -427.776 -198.199 -13382.1 GPRESSURE: 120600 237.295 32.3651 -348.638 -16.3162 520.619 -54.4365 -205.085 15.937 -1072.97 PRESSAVG: 120600 527.317 21.628 8.53386 21.628 630.986 6.05225 22.1848 23.6719 -1159.86 GPRESSAVG: 120600 514.561 9.20092 17.4548 29.281 629.916 11.3336 22.3036 21.4718 -1157.63 ENERGY: 120600 6485.8990 12270.7857 5134.6402 254.2824 -113859.7106 1317.0688 1.9520 0.0000 35277.4622 -53117.6204 309.0792 -88395.0826 -52934.8884 308.8629 -12462.1283 -105.0173 454354.2090 -0.5194 -4.3830 SMD 120700 -9.68296 -14.8245 5.03875 0 0 -301.452 PRESSURE: 120700 -11842.4 245.21 -219.864 245.21 -12066.3 -183.39 -200.902 -172.697 -13409.6 GPRESSURE: 120700 137.685 62.4156 -50.8472 182.109 438.669 -1.07879 12.0621 -28.0997 -1384.28 PRESSAVG: 120700 462.064 6.35265 -14.6912 6.35265 591.317 82.1801 2.28422 97.7737 -1103.55 GPRESSAVG: 120700 462.642 8.00827 -22.9651 4.02869 579.643 71.099 8.65583 99.2231 -1097.25 ENERGY: 120700 6552.9725 12316.8893 5107.9288 239.2922 -113652.0677 1180.5003 2.4052 0.0000 35055.3339 -53196.7453 307.1330 -88252.0793 -53007.4926 309.2308 -12439.4252 -269.3073 455528.0275 -16.7233 -18.3229 SMD 120800 -9.5212 -14.7671 5.18045 0 0 -351.027 PRESSURE: 120800 -11390 -3.10052 64.5452 -3.10052 -11973.9 98.9815 86.0838 102.049 -13678.6 GPRESSURE: 120800 558.366 -79.6174 30.8289 -190.024 535.646 109.871 132.009 103.464 -1584.29 PRESSAVG: 120800 610.641 -83.1829 34.9578 -83.1829 584.118 22.9565 53.7722 32.9784 -1184.86 GPRESSAVG: 120800 606.111 -88.2406 32.3881 -88.1211 587.283 23.1209 50.7801 30.2424 -1177.85 ENERGY: 120800 6327.5687 12390.9443 5057.9896 276.0832 -113427.4837 1004.4595 3.0209 0.0000 35139.4338 -53227.9837 307.8699 -88367.4175 -53036.4230 308.4961 -12347.5058 -163.4274 456740.1220 3.2986 5.1820 SMD 120900 -9.82975 -14.5905 5.33051 0 0 -403.503 PRESSURE: 120900 -11290 -281.113 -39.1662 -281.113 -11732.8 29.3392 -23.2889 37.6645 -12906.2 GPRESSURE: 120900 745.017 28.6578 226.5 -35.7293 566.913 92.9457 72.2568 137.086 -1002.58 PRESSAVG: 120900 497.719 -149.614 35.9166 -149.614 601.568 -13.0959 56.2453 -8.06997 -1243.99 GPRESSAVG: 120900 505.83 -145.175 30.4794 -140.725 600.681 -6.72737 53.3905 -1.82012 -1253.61 ENERGY: 120900 6324.6898 12242.1406 5040.5947 253.3397 -113590.3054 1231.9622 2.6489 0.0000 35325.1170 -53169.8124 309.4967 -88494.9294 -52983.0339 309.0622 -11976.3102 103.1157 455672.9758 -48.2327 -49.0343 SMD 121000 -9.99824 -14.5438 5.05439 0 0 -307.927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 121000 -11147.7 -516.172 -280.267 -516.172 -11153.6 397.891 -270.037 407.585 -13439.3 GPRESSURE: 121000 800.817 -161.347 -163.283 -65.9149 856.888 252.659 -162.445 162.316 -1382.74 PRESSAVG: 121000 561.34 -204.6 32.7704 -204.6 648.236 93.1759 45.8106 99.7601 -1206.86 GPRESSAVG: 121000 561.711 -202.849 38.6849 -210.909 643.422 90.8766 56.1861 87.0999 -1212.73 TIMING: 121000 CPU: 2757.22, 0.0227443/step Wall: 2757.22, 0.0227443/step, 37.1426 hours remaining, 175.324219 MB of memory 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 6439.2661 12286.0517 5033.7799 248.4579 -113559.9791 1256.3965 1.5686 0.0000 35200.9710 -53093.4875 308.4090 -88294.4585 -52913.9880 309.1599 -11913.5269 91.6562 455180.7757 0.9051 -2.5312 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 -10.1263 -14.4767 4.79995 0 0 -219.883 PRESSURE: 121100 -11691.8 -469.427 -278.433 -469.427 -11511.5 88.1625 -270.121 97.2145 -13677.7 GPRESSURE: 121100 267.907 -208.574 -230.231 -239.473 664.405 -27.221 -251.61 52.1858 -1478.47 PRESSAVG: 121100 587.589 -203.039 68.4817 -203.039 778.874 48.1583 76.2374 56.5441 -1322.5 GPRESSAVG: 121100 583.403 -194.452 70.822 -195.853 784.309 47.7758 69.2961 69.6746 -1312.97 ENERGY: 121100 6396.2059 12260.2012 5088.3758 239.2903 -113427.9739 1081.1578 1.6432 0.0000 35309.2012 -53051.8985 309.3573 -88361.0997 -52860.6020 309.3020 -12293.6517 -182.0511 456784.4564 14.6531 18.2487 SMD 121200 -10.3978 -14.7465 4.86354 0 0 -242.322 PRESSURE: 121200 -12138 -249.861 230.856 -249.861 -11679 37.2653 238.159 62.7796 -13420.5 GPRESSURE: 121200 265.141 -152.003 183.603 -233.575 589.172 40.6438 101.424 -187.221 -1353.61 PRESSAVG: 121200 484.249 -56.3392 88.9988 -56.3392 757.796 60.9018 98.7989 79.3927 -1298.21 GPRESSAVG: 121200 499.289 -65.7028 76.4338 -68.0583 750.045 53.8743 106.055 69.0279 -1305.58 ENERGY: 121200 6390.9734 12327.3157 5044.6244 224.5910 -113428.3083 1158.2507 1.9633 0.0000 35147.8205 -53132.7693 307.9433 -88280.5898 -52949.2704 308.7700 -12412.5108 -166.4315 456349.1181 -18.7224 -18.7484 SMD 121300 -10.2705 -14.6687 4.84017 0 0 -234.55 PRESSURE: 121300 -11588.1 67.4824 186.542 67.4824 -11731.3 68.7047 197.89 75.0862 -13580.1 GPRESSURE: 121300 575.797 104.211 78.7175 -87.4913 523.429 86.3333 31.0782 76.1337 -1309.44 PRESSAVG: 121300 600.994 -53.8228 65.5555 -53.8228 593.672 26.3699 73.7333 42.2639 -1168.48 GPRESSAVG: 121300 584.614 -61.8104 69.3396 -58.7087 595.67 43.5141 71.0745 49.0676 -1164.15 ENERGY: 121300 6403.9922 12201.7648 5094.7692 249.3795 -113599.7321 1332.2344 1.6820 0.0000 35084.6016 -53231.3084 307.3895 -88315.9100 -53045.7975 307.6396 -12299.8017 -70.0713 455408.9936 8.7287 5.3778 SMD 121400 -9.90943 -14.3472 5.0387 0 0 -303.865 PRESSURE: 121400 -11028.7 -153.365 193.798 -153.365 -10745.1 -234.97 205.442 -227.347 -13309.5 GPRESSURE: 121400 1376.2 58.9941 101.149 -148.449 1403.13 -279.869 179.996 -333.273 -747.754 PRESSAVG: 121400 614.594 -17.1813 29.853 -17.1813 699.3 82.5685 43.7013 87.9953 -1411.16 GPRESSAVG: 121400 618.385 -2.17934 45.0408 -13.4241 699.574 82.6125 37.5091 90.7712 -1410.91 ENERGY: 121400 6376.9231 12141.3865 5033.9656 251.8400 -113786.1742 1580.8691 1.7232 0.0000 35310.0478 -53089.4189 309.3647 -88399.4667 -52902.9087 309.0102 -11694.4363 677.1933 454074.0021 -32.4224 -30.9849 SMD 121500 -9.79799 -14.1256 5.21621 0 0 -365.879 PRESSURE: 121500 -11137.3 -362.538 -88.1854 -362.538 -10671 95.2834 -73.8212 104.212 -13193 GPRESSURE: 121500 1018.32 -160.674 -120.426 -295.985 1179.04 96.2827 81.7089 -87.5107 -1090.49 PRESSAVG: 121500 589.869 -112.145 234.354 -112.145 722.873 -19.2455 248.984 -11.0182 -1409.77 GPRESSAVG: 121500 590.963 -108.533 227.7 -96.3034 725.248 -24.992 248.954 -22.0235 -1411.72 ENERGY: 121500 6359.2744 12306.2591 5069.6034 263.6821 -113807.9164 1503.5712 2.3966 0.0000 35291.0033 -53012.1264 309.1978 -88303.1297 -52821.8492 309.0060 -11667.0838 368.9548 455481.4804 -32.3412 -31.8373 SMD 121600 -9.60389 -14.0709 4.96437 0 0 -278.738 PRESSURE: 121600 -11612.8 -424.819 -285.359 -424.819 -11062.6 8.22321 -267.75 12.742 -13893.4 GPRESSURE: 121600 532.404 -319.467 -105.723 -202.86 778.665 151.289 -135.999 201.226 -1684.34 PRESSAVG: 121600 621.675 -53.2909 -70.9706 -53.2909 810.752 143.466 -54.7223 152.207 -1385.36 GPRESSAVG: 121600 618.158 -62.3526 -67.5929 -55.0139 813.922 140.131 -49.3316 160.381 -1378.55 ENERGY: 121600 6431.5219 12268.9430 5071.1562 244.2441 -113407.0811 1276.7985 1.8925 0.0000 35189.3881 -52923.1368 308.3075 -88112.5250 -52738.4997 309.1447 -12189.6118 -124.4246 455969.8212 15.6884 17.8418 SMD 121700 -9.54354 -14.321 4.84795 0 0 -238.645 PRESSURE: 121700 -12009.2 -546.135 141.61 -546.135 -11065.2 -120.681 158.412 -122.544 -14311.3 GPRESSURE: 121700 357.459 -245.524 273.186 -281.058 824.472 -220.402 244.406 -46.3939 -1931.18 PRESSAVG: 121700 789.979 -4.59601 73.3918 -4.59601 765.079 115.381 91.2247 116.168 -1584.29 GPRESSAVG: 121700 789.769 -6.24333 66.1723 -5.72028 766.552 110.441 84.5652 114.553 -1580.5 ENERGY: 121700 6422.8323 12336.0195 5085.1780 260.0398 -113676.0327 1310.0377 2.2970 0.0000 35345.2514 -52914.3770 309.6731 -88259.6283 -52719.0755 309.6874 -12461.9160 -249.7503 456735.7989 -9.7423 -8.0581 SMD 121800 -10.1888 -14.5279 5.33529 0 0 -408.29 PRESSURE: 121800 -11666.9 -143.912 66.0947 -143.912 -11843.3 339.862 75.5909 343.073 -13445.8 GPRESSURE: 121800 849.483 40.3488 -102.356 11.3165 556.189 10.0027 106.911 89.6707 -1190.17 PRESSAVG: 121800 653.629 -133.724 -46.8746 -133.724 664.13 49.9534 -32.0117 46.4594 -1284.08 GPRESSAVG: 121800 659.003 -128.863 -48.1831 -133.308 657.077 48.6915 -33.4139 34.4956 -1296.33 ENERGY: 121800 6396.3719 12317.4959 5083.4842 247.5099 -113366.2915 1133.5652 0.6973 0.0000 35232.4573 -52954.7098 308.6849 -88187.1671 -52772.4346 309.9503 -12318.6531 71.8337 456000.4772 11.2273 6.5838 SMD 121900 -10.7561 -14.7223 5.22434 0 0 -370.093 PRESSURE: 121900 -11603.9 -189.263 257.593 -189.263 -11662.6 122.479 269.463 130.752 -13257.4 GPRESSURE: 121900 600.026 89.9575 241.459 -90.2826 810.103 53.6151 267.319 125.178 -1107.68 PRESSAVG: 121900 595.311 -68.3416 59.1108 -68.3416 635.629 85.3532 70.986 93.5338 -1269.57 GPRESSAVG: 121900 588.605 -58.9514 55.5142 -75.9106 645.21 90.3035 81.7878 98.2082 -1265.93 ENERGY: 121900 6336.1189 12303.0083 5085.4210 252.1534 -113594.3037 1312.8591 0.5879 0.0000 35305.8722 -52998.2829 309.3281 -88304.1551 -52810.8535 309.4547 -12174.6328 100.8152 455422.9468 -12.8752 -10.7046 SMD 122000 -10.5543 -14.7277 5.07631 0 0 -319.017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 122000 -11457.3 -94.0263 89.8679 -94.0263 -11452.7 571.438 93.3316 586.658 -13243.6 GPRESSURE: 122000 579.373 -101.054 8.34501 49.0827 923.183 269.808 68.6519 287.083 -839.282 PRESSAVG: 122000 606.093 -165.748 171.506 -165.748 671.725 74.9708 178.896 91.449 -1108.83 GPRESSAVG: 122000 601.466 -169.76 175.056 -166.451 668.896 75.1588 174.347 102.58 -1102.2 TIMING: 122000 CPU: 2780, 0.0227778/step Wall: 2780, 0.0227778/step, 37.1911 hours remaining, 175.324219 MB of memory 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 6472.7562 12211.3164 5095.4243 254.7104 -113397.1441 1165.3477 0.9235 0.0000 35192.1133 -53004.5523 308.3314 -88196.6656 -52825.7419 309.5487 -12051.1975 221.0914 454747.4308 56.3303 56.0526 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 -10.4082 -14.7704 4.95054 0 0 -275.672 PRESSURE: 122100 -11910.9 -232.456 52.1534 -232.456 -12329.5 79.3811 61.3201 95.5151 -14172.3 GPRESSURE: 122100 15.0262 6.77334 -95.171 54.6707 48.3087 -61.4423 67.9805 36.9522 -1877.3 PRESSAVG: 122100 614.358 -119.979 20.2151 -119.979 512.479 70.8746 26.8299 85.3564 -1174.62 GPRESSAVG: 122100 611.847 -130.025 27.9108 -114.336 511.443 61.7591 27.6491 87.6422 -1181.12 ENERGY: 122100 6529.8282 12145.8852 5062.9013 240.1523 -113037.9616 865.5800 0.7669 0.0000 35049.9229 -53142.9248 307.0856 -88192.8476 -52958.8090 308.9001 -12804.2176 -604.6565 456422.1481 -15.9267 -19.2770 SMD 122200 -10.2697 -15.1727 4.82911 0 0 -233.834 PRESSURE: 122200 -10695.7 -167.348 -311.891 -167.348 -10935.9 77.9131 -298.428 88.6699 -12890.9 GPRESSURE: 122200 1236.29 84.683 -177.258 22.3588 1155.44 88.2258 -173.717 117.291 -692.558 PRESSAVG: 122200 668.972 -98.2011 16.622 -98.2011 564.806 104.052 30.2718 118.324 -1240.11 GPRESSAVG: 122200 676.476 -88.195 9.02792 -97.3449 560.789 101.88 33.5842 121.448 -1237.18 ENERGY: 122200 6365.2295 12217.8411 5007.9606 231.9395 -113570.3334 1335.8300 1.2536 0.0000 35306.6669 -53103.6121 309.3351 -88410.2790 -52922.2398 308.4627 -11507.4888 566.3879 454761.0623 -2.1116 0.0298 SMD 122300 -10.0021 -15.0709 4.73592 0 0 -201.808 PRESSURE: 122300 -11797.7 -45.6891 -475.612 -45.6891 -11631 8.32839 -466.173 15.7321 -13934.6 GPRESSURE: 122300 287.86 -82.8213 -478.599 -37.7181 264.922 -83.719 -219.962 75.1859 -1469.28 PRESSAVG: 122300 601.775 -61.6356 -105.059 -61.6356 600.064 80.1192 -96.4911 92.8385 -1148.31 GPRESSAVG: 122300 611.071 -65.8754 -97.7783 -62.5025 602.894 85.821 -108.651 95.4493 -1155.22 ENERGY: 122300 6327.4253 12378.5375 5091.5535 266.7091 -113085.3985 802.2863 1.2947 0.0000 35194.7111 -53022.8810 308.3542 -88217.5921 -52839.4390 309.5373 -12454.4398 -305.4998 456009.6310 17.8415 19.5804 SMD 122400 -9.65904 -14.8634 4.90945 0 0 -262.439 PRESSURE: 122400 -11613.5 138.251 -246.162 138.251 -12208.1 514.264 -229.31 521.228 -13307.8 GPRESSURE: 122400 446.964 6.49836 -32.5679 -56.3552 146.655 349.922 82.3249 364.401 -1134.99 PRESSAVG: 122400 563.067 -13.1501 -76.5056 -13.1501 580.029 141.171 -62.7323 146.119 -1190.22 GPRESSAVG: 122400 555.933 -15.9742 -91.9911 -29.2261 583.721 144.01 -57.4418 132.427 -1186.7 ENERGY: 122400 6378.4030 12358.6088 5038.4320 254.9544 -113271.4688 1059.9498 1.8737 0.0000 35224.7188 -52954.5284 308.6171 -88179.2472 -52776.9497 309.6969 -12376.4266 -180.4563 455699.9967 -15.7096 -15.6825 SMD 122500 -9.64137 -14.9373 4.76047 0 0 -211.031 PRESSURE: 122500 -11339.2 150.573 -113.004 150.573 -12072.9 -56.0139 -94.407 -40.7629 -12944.3 GPRESSURE: 122500 552.225 77.4076 -41.9493 181.736 362.15 -20.4014 175.823 -58.7525 -920.94 PRESSAVG: 122500 622.38 -81.5054 -100.133 -81.5054 542.149 155.076 -84.2832 165.359 -1055.41 GPRESSAVG: 122500 626.322 -81.3906 -92.023 -64.9632 535.512 155.668 -84.3872 162.159 -1049.81 ENERGY: 122500 6393.1178 12371.3676 5080.9540 250.2435 -113290.4755 942.1490 2.7920 0.0000 35221.0962 -53028.7552 308.5853 -88249.8514 -52843.2960 309.5944 -12118.7994 -2.1885 455452.3583 36.3722 37.3420 SMD 122600 -9.80858 -14.7276 4.47222 0 0 -111.243 PRESSURE: 122600 -12215.6 -141.244 98.0022 -141.244 -11910.3 -9.49106 114.757 -4.11647 -13266.5 GPRESSURE: 122600 -207.716 -75.8451 48.6988 -184.333 192.316 -181.71 134.127 -96.7164 -1228.36 PRESSAVG: 122600 564.786 -0.773775 22.3016 -0.773776 445.722 87.3084 40.5183 99.4228 -1063.63 GPRESSAVG: 122600 556.463 8.39837 32.013 -6.13103 452.936 90.2084 42.8992 118.943 -1063.78 ENERGY: 122600 6337.3734 12285.3290 5073.8296 245.1949 -113004.9936 873.8632 2.4476 0.0000 35151.2281 -53035.7277 307.9732 -88186.9559 -52845.2515 309.1409 -12464.0952 -414.5872 456563.0860 -17.7065 -18.1253 SMD 122700 -9.89532 -14.5327 4.9171 0 0 -266.139 PRESSURE: 122700 -10885.2 -69.8775 -122.763 -69.8775 -11099.8 -286.585 -111.628 -298.211 -13001.8 GPRESSURE: 122700 1216.91 43.1364 -175.475 -132.511 1095.73 -252.312 -24.8946 -47.3955 -770.466 PRESSAVG: 122700 429.267 -73.3663 93.4315 -73.3663 479.898 -23.6359 104.974 -28.9743 -884.281 GPRESSAVG: 122700 436.41 -74.0728 86.2845 -80.0962 474.057 -24.3079 96.5676 -32.4422 -886.195 ENERGY: 122700 6436.5580 12242.7180 5035.0063 252.8172 -113557.9148 1119.4416 1.3826 0.0000 35433.7593 -53036.2318 310.4486 -88469.9911 -52845.2295 308.8782 -11662.3010 514.0574 454972.7191 8.2946 8.0905 SMD 122800 -10.0273 -14.3323 5.40071 0 0 -434.491 PRESSURE: 122800 -12054.6 -390.055 -106.844 -390.055 -11787.9 1.60126 -93.1456 -10.1846 -13500.9 GPRESSURE: 122800 262.563 -98.1219 -5.87464 -371.707 500.542 245.571 28.8433 124.365 -1348.4 PRESSAVG: 122800 617.779 -144.472 -69.2644 -144.472 546.251 38.6557 -54.7794 26.5891 -1153.38 GPRESSAVG: 122800 612.419 -161.634 -68.6138 -138.117 552.975 32.0779 -51.8145 25.2655 -1157.29 ENERGY: 122800 6423.4481 12252.3098 5091.7130 244.3026 -113171.5253 914.9813 2.0261 0.0000 35212.7502 -53029.9942 308.5122 -88242.7444 -52842.3581 309.5052 -12447.7927 -195.0992 456458.5007 3.5509 2.7028 SMD 122900 -9.93178 -14.0708 4.89926 0 0 -260.636 PRESSURE: 122900 -12277.6 52.5803 188.188 52.5803 -11396.4 240.214 195.544 239.166 -13429.1 GPRESSURE: 122900 199.342 23.1969 190.299 19.9646 604.35 349.173 181.873 99.4236 -1073.91 PRESSAVG: 122900 493.21 14.8628 75.8286 14.8628 467.736 146.46 83.3009 137.633 -1038.35 GPRESSAVG: 122900 497.596 24.8329 80.9148 16.1906 466.019 151.024 81.6455 129.772 -1035.46 ENERGY: 122900 6438.3640 12328.9434 5041.5534 250.2469 -113046.4992 859.6892 1.1972 0.0000 35133.1944 -52993.3107 307.8152 -88126.5051 -52807.8579 308.9631 -12367.6991 -90.0712 457123.6342 -25.8001 -23.9496 SMD 123000 -9.80422 -14.0282 4.94465 0 0 -276.752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 123000 -11541.5 216.088 271.829 216.088 -11882.7 -104.963 285.278 -99.8793 -13278.2 GPRESSURE: 123000 673.267 128.278 246.419 -35.481 448.88 68.8594 97.013 165.159 -1246.26 PRESSAVG: 123000 543.988 31.8456 112.243 31.8456 522.496 -10.2149 120.229 -8.69899 -1164.25 GPRESSAVG: 123000 546.403 20.912 101.052 35.3267 523.682 -7.99581 125.746 -6.9625 -1168.72 TIMING: 123000 CPU: 2802.91, 0.0229118/step Wall: 2802.91, 0.0229118/step, 37.4034 hours remaining, 175.324219 MB of memory 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 6469.9095 12101.8805 5041.0997 243.0663 -113371.4938 1202.8380 1.1092 0.0000 35312.7411 -52998.8495 309.3883 -88311.5906 -52810.2581 308.7144 -12234.1087 -41.3707 457296.5697 -32.5881 -32.8775 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 -9.8896 -14.2074 5.35944 0 0 -421.195 PRESSURE: 123100 -11833.9 -117.926 181.437 -117.926 -11931.5 147.456 192.525 151.661 -12799.3 GPRESSURE: 123100 274.786 -117.681 208.011 -179.394 579.598 197.388 208.334 229.712 -1140.55 PRESSAVG: 123100 654.889 -27.7278 145.975 -27.7278 494.282 25.6182 156.97 31.0951 -1199.74 GPRESSAVG: 123100 647.388 -15.4565 149.634 -37.7417 494.347 19.1486 164.381 33.0304 -1196.48 ENERGY: 123100 6429.8859 12225.5691 5043.0622 252.6584 -113207.3839 1142.3300 1.0874 0.0000 35125.5888 -52987.2021 307.7486 -88112.7908 -52796.8913 309.0439 -12188.2272 -95.3877 457520.8533 -16.8564 -18.2500 SMD 123200 -9.84717 -14.7746 5.01819 0 0 -302.995 PRESSURE: 123200 -11301.1 -150.856 45.8377 -150.856 -12044 -24.2247 57.6719 -20.4519 -13398.1 GPRESSURE: 123200 749.601 -415.841 -136.363 -69.3397 174.832 164.693 75.5406 191.223 -1448.86 PRESSAVG: 123200 610.773 -58.2118 76.0064 -58.2118 560.356 76.6894 86.5895 81.668 -1103.39 GPRESSAVG: 123200 610.537 -61.4666 71.3002 -53.1046 559.711 81.863 77.116 75.5829 -1103.67 ENERGY: 123200 6478.0745 12310.3976 5026.2932 247.9493 -113394.9808 1219.7953 1.6219 0.0000 35206.8536 -52903.9954 308.4606 -88110.8490 -52721.8494 308.8581 -12247.7043 -174.8090 457050.4533 22.5790 22.1923 SMD 123300 -9.91639 -15.1052 4.89438 0 0 -260.331 PRESSURE: 123300 -11515.7 -313.075 296.275 -313.075 -11915.6 107.834 303.231 113.705 -13039.6 GPRESSURE: 123300 477.242 -350.058 98.3911 -326.744 218.385 332.784 245.119 363.307 -1034.81 PRESSAVG: 123300 666.626 -75.8758 85.5914 -75.8758 506.938 55.018 95.3004 62.5508 -1087.93 GPRESSAVG: 123300 674.683 -72.4893 95.2926 -64.3884 497.172 53.4835 95.1084 74.0025 -1086.74 ENERGY: 123300 6482.6957 12272.8983 5057.5960 239.5460 -113427.7180 1241.1186 1.8342 0.0000 35192.0863 -52939.9429 308.3312 -88132.0291 -52754.2400 309.3494 -12156.9733 -113.0622 455862.4600 28.5453 28.3731 SMD 123400 -9.76531 -14.8019 4.95277 0 0 -280.964 PRESSURE: 123400 -11824.7 -28.319 232.05 -28.319 -11570.6 263.636 240.394 274.327 -13162.4 GPRESSURE: 123400 497.616 28.6006 263.858 4.65124 570.868 289.63 207.413 326.14 -1021.08 PRESSAVG: 123400 481.411 10.6451 23.6676 10.6451 544.495 74.3908 31.2505 80.5819 -1073.43 GPRESSAVG: 123400 478.213 7.04733 23.248 -1.13994 556.005 77.2966 38.936 76.9058 -1077.85 ENERGY: 123400 6448.1470 12383.3720 5023.4349 225.3794 -113176.1700 1111.6436 1.3363 0.0000 35005.6192 -52977.2376 306.6975 -87982.8568 -52787.9348 308.5447 -12185.9201 15.8009 456253.3161 -15.8404 -14.5447 SMD 123500 -9.39116 -14.2022 4.87646 0 0 -254.799 PRESSURE: 123500 -12026.9 -162.562 132.497 -162.562 -11399.6 340.065 139.548 343.452 -13245.9 GPRESSURE: 123500 582.57 -144.135 130.201 45.4074 598.527 132.075 182.161 149.802 -1055 PRESSAVG: 123500 631.607 -41.2277 96.4692 -41.2277 605.5 192.7 101.93 198.773 -1126.26 GPRESSAVG: 123500 632.629 -35.6546 90.3602 -46.4036 609.161 195.738 98.5151 196.546 -1119.63 ENERGY: 123500 6365.5553 12340.3620 4998.3871 227.6857 -113182.7745 957.5518 1.6784 0.0000 35218.6154 -53072.9388 308.5636 -88291.5543 -52884.3439 309.1107 -12224.1118 42.0318 455420.6822 36.9497 40.7189 SMD 123600 -9.88751 -14.3475 5.13916 0 0 -346.41 PRESSURE: 123600 -12510.4 -405.687 279.376 -405.687 -11459.9 100.052 295.542 113.376 -13621 GPRESSURE: 123600 373.411 -118.53 280.043 -192.661 616.998 35.8161 243.041 74.1034 -1339.26 PRESSAVG: 123600 530.055 -59.9115 -14.9388 -59.9115 562.595 201.117 -1.30747 210.794 -1137.75 GPRESSAVG: 123600 524.62 -55.4377 -2.84392 -53.8849 555.92 197.202 -3.22304 207.246 -1136.1 ENERGY: 123600 6397.3405 12275.6001 5021.9603 277.7375 -113658.7996 1409.5553 2.0874 0.0000 35194.8685 -53079.6500 308.3555 -88274.5185 -52894.9313 309.2086 -12530.4203 -116.2831 455359.9507 -15.0326 -18.5185 SMD 123700 -10.1158 -14.5102 5.11396 0 0 -338.003 PRESSURE: 123700 -11832.7 -158.328 173.754 -158.328 -11300.3 370.408 192.83 386.01 -13207.7 GPRESSURE: 123700 844.683 -36.9122 342.124 -45.8148 895.016 113.577 145.608 178.387 -1022.94 PRESSAVG: 123700 589.9 54.8658 86.7036 54.8658 615.474 189.333 103.072 203.555 -1141.99 GPRESSAVG: 123700 592.875 45.9477 81.0215 58.9344 614.274 190.226 101.622 203.979 -1140.42 ENERGY: 123700 6494.9121 12274.3770 5094.0529 246.6725 -113665.3089 1400.8194 2.0650 0.0000 35088.3069 -53064.1032 307.4219 -88152.4100 -52880.2808 309.4610 -12113.5920 238.9185 454469.5972 21.1294 22.2433 SMD 123800 -9.67346 -15.1049 5.30544 0 0 -404.867 PRESSURE: 123800 -11221.6 204.305 -183.396 204.305 -11300.5 -292.036 -165.174 -273.803 -12741.5 GPRESSURE: 123800 945.198 126.714 52.3523 143.503 747.217 -368.128 9.88857 99.1165 -749.139 PRESSAVG: 123800 527.232 -43.4956 106.655 -43.4956 721.315 47.8504 127.262 63.8608 -1238.35 GPRESSAVG: 123800 525.737 -46.0801 93.511 -39.5072 716.789 37.6122 125.674 67.62 -1241.85 ENERGY: 123800 6315.9989 12234.7626 5042.0647 257.5788 -113522.3688 1236.3192 2.5271 0.0000 35405.0895 -53028.0281 310.1974 -88433.1175 -52840.6095 309.7125 -11754.5343 314.4254 454739.9128 3.3997 0.2267 SMD 123900 -10.2322 -14.815 5.08691 0 0 -329.301 PRESSURE: 123900 -11965 28.6436 -45.6733 28.6436 -11425.3 158.621 -24.5648 174.964 -13111.9 GPRESSURE: 123900 255.427 248.685 101.507 79.6752 678.683 62.4462 15.7049 161.422 -1091.92 PRESSAVG: 123900 557.645 -54.7564 -35.869 -54.7564 535.71 109.553 -17.7907 126.725 -1110.87 GPRESSAVG: 123900 556.762 -47.1331 -29.8554 -62.5261 537.482 122.52 -12.1494 125.681 -1112.72 ENERGY: 123900 6358.8491 12284.4260 5065.6441 256.2933 -113322.8973 1036.3682 2.7685 0.0000 35321.2911 -52997.2569 309.4632 -88318.5480 -52810.3946 309.5567 -12167.4047 -52.6015 455749.8156 -5.8380 -6.1588 SMD 124000 -10.2904 -14.6834 4.83181 0 0 -241.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 124000 -11750.1 16.9469 -672.266 16.9469 -11405 526.953 -654.622 527.507 -13312.4 GPRESSURE: 124000 542.863 227.999 -332.563 285.399 757.757 302.262 -426.429 237.469 -1076.69 PRESSAVG: 124000 419.207 -62.4014 -6.61081 -62.4014 561.219 188.232 13.5339 197.295 -957.388 GPRESSAVG: 124000 421.681 -64.2867 -1.94031 -59.2293 578.12 178.193 6.23343 202.353 -960.831 TIMING: 124000 CPU: 2825.58, 0.0226694/step Wall: 2825.58, 0.0226694/step, 37.0016 hours remaining, 175.324219 MB of memory 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 6357.1375 12285.0753 5016.5450 243.9006 -113457.3764 1240.9268 2.0928 0.0000 35301.5008 -53010.1978 309.2898 -88311.6986 -52816.1243 309.3734 -12155.8454 74.6443 455617.4316 7.6795 12.9900 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 -10.0759 -15.3342 4.73164 0 0 -206.575 PRESSURE: 124100 -11379.4 57.2216 -146.448 57.2216 -11774.5 116.129 -125.556 121.877 -13191.5 GPRESSURE: 124100 825.939 8.14182 -78.9566 96.3914 366.558 7.35966 -168.739 271.549 -1069.29 PRESSAVG: 124100 637.562 -86.1092 -66.342 -86.1092 573.507 77.4111 -47.0304 77.3826 -1152.27 GPRESSAVG: 124100 640.343 -84.7308 -68.2828 -98.9784 563.993 87.5855 -39.8286 82.2032 -1149.96 ENERGY: 124100 6369.9787 12270.0837 5051.7093 233.2329 -113253.1989 1164.0497 1.7859 0.0000 35270.4688 -52891.8899 309.0179 -88162.3587 -52708.9318 309.0192 -12115.1140 41.0685 456402.5470 19.6000 18.1269 SMD 124200 -10.239 -15.0862 4.90148 0 0 -265.925 PRESSURE: 124200 -11887 -504.287 -44.5428 -504.287 -11537.8 22.329 -26.1011 35.3147 -13473.8 GPRESSURE: 124200 862.269 -368.579 191.155 -450.83 784.058 -25.0851 213.501 51.7995 -1208.23 PRESSAVG: 124200 638.659 -140.434 -9.33707 -140.434 640.373 143.595 9.2661 153.252 -1336.76 GPRESSAVG: 124200 646.308 -150.277 -8.30388 -131.466 638.406 140.184 2.62469 147.474 -1333.26 ENERGY: 124200 6451.8997 12293.7562 5011.4687 249.0978 -113581.2431 1398.2483 1.6538 0.0000 35242.9943 -52932.1243 308.7772 -88175.1186 -52748.1324 309.6190 -12299.5606 146.0326 456783.0896 -19.2443 -16.1827 LDB: ============= START OF LOAD BALANCING ============== 2838.81 LDB: ============== END OF LOAD BALANCING =============== 2838.81 SMD 124300 -10.1978 -15.1537 5.00148 0 0 -301.012 PRESSURE: 124300 -12177.5 -273.434 90.6144 -273.434 -11739.9 -81.1115 114.316 -68.0681 -13233.3 GPRESSURE: 124300 167.167 -240.167 224.985 -200.574 520.727 144.076 147.815 114.266 -1099.77 PRESSAVG: 124300 537.446 -133.784 65.3241 -133.784 569.137 13.731 86.5895 25.4169 -1168.75 GPRESSAVG: 124300 528.237 -129.723 57.3873 -135.944 570.8 18.2677 91.6413 18.4958 -1165.42 ENERGY: 124300 6427.5447 12309.6196 5085.8085 257.7667 -113670.5597 1300.1515 2.6495 0.0000 35384.9886 -52902.0305 310.0213 -88287.0191 -52714.0639 310.0234 -12383.5906 -137.2911 456400.2713 -20.7214 -22.1287 LDB: ============= START OF LOAD BALANCING ============== 2841.09 LDB: TIME 2841.09 LOAD: AVG 1.55429 MAX 1.60331 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27355 LDB: TIME 2841.09 LOAD: AVG 1.55429 MAX 1.60331 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27355 LDB: ============== END OF LOAD BALANCING =============== 2841.09 SMD 124400 -10.2627 -15.3372 5.06351 0 0 -322.906 PRESSURE: 124400 -12206.4 -490.109 376.094 -490.109 -11373.3 10.3965 394.774 26.2018 -13216.9 GPRESSURE: 124400 -27.8973 -217.935 294.536 -23.4415 606.787 169.214 156.714 9.05826 -1195.08 PRESSAVG: 124400 501.955 -148.204 159.87 -148.204 614.386 88.976 183.358 104.027 -1059.37 GPRESSAVG: 124400 498.691 -144.816 159.488 -144.423 615.349 79.556 180.81 118.205 -1070.89 ENERGY: 124400 6472.3297 12299.0920 5047.2367 248.6527 -113223.2078 1125.0182 2.6029 0.0000 35156.9758 -52871.2999 308.0236 -88028.2756 -52690.7485 309.7838 -12265.5368 -205.3978 457672.5944 18.9897 14.3835 SMD 124500 -9.95041 -15.005 5.01676 0 0 -307.014 PRESSURE: 124500 -11494 -244.592 474.011 -244.592 -11508 185.151 487.409 186.992 -13494.8 GPRESSURE: 124500 860.021 -263.321 461.167 5.23825 838.118 190.578 278.798 6.50232 -1379.51 PRESSAVG: 124500 521.744 -130.442 216.542 -130.442 690.733 133.083 229.644 142.86 -1283.2 GPRESSAVG: 124500 520.829 -131.875 227.377 -134.566 694.316 124.377 224.938 134.101 -1275.23 ENERGY: 124500 6449.7965 12404.7123 5081.8231 265.0791 -113600.7091 1396.2012 1.2145 0.0000 35056.7052 -52945.1771 307.1450 -88001.8823 -52759.6015 309.6817 -12165.6065 106.2095 456403.7698 -23.5737 -20.0295 SMD 124600 -10.0216 -14.5205 5.15724 0 0 -356.162 PRESSURE: 124600 -11015.7 -155.678 274.758 -155.678 -11411.9 -17.442 294.743 -17.9054 -13348.9 GPRESSURE: 124600 831.632 -248.521 48.8792 -304.616 831.382 -51.0521 138.462 -170.247 -1101.96 PRESSAVG: 124600 528.34 -221.485 102.321 -221.485 711.995 97.791 120.485 97.7624 -1191.97 GPRESSAVG: 124600 529.769 -232.598 95.3424 -213.917 696.605 120.312 125.037 87.6684 -1187.88 ENERGY: 124600 6412.0660 12351.9186 5031.6289 255.9008 -113636.5924 1390.3345 2.0704 0.0000 35323.0081 -52869.6651 309.4782 -88192.6732 -52682.5871 310.1257 -11925.4943 187.0190 455922.2815 16.1226 12.8316 SMD 124700 -10.4281 -14.6521 5.13223 0 0 -347.822 PRESSURE: 124700 -11056.8 -137.217 137.998 -137.217 -11633.2 140.554 154.092 150.794 -13025.2 GPRESSURE: 124700 926.8 -167.404 180.501 -133.609 329.138 19.3066 6.11988 -14.0107 -752.26 PRESSAVG: 124700 631.886 -98.8085 40.1161 -98.8085 586.762 56.63 57.91 64.4525 -1232.45 GPRESSAVG: 124700 627.241 -90.4127 48.8949 -106.635 594.213 47.6454 58.0996 73.6518 -1234.63 ENERGY: 124700 6406.4014 12303.3891 5058.0561 233.1623 -113285.7526 1195.3403 1.0281 0.0000 35266.9079 -52821.4675 308.9867 -88088.3753 -52636.9827 309.5550 -11905.0875 167.8924 456446.8158 -4.6006 -4.3912 SMD 124800 -10.6386 -15.2703 5.22336 0 0 -379.829 PRESSURE: 124800 -11316.3 -246.037 -26.6376 -246.037 -11885.3 -32.3543 -11.5738 -19.5051 -13488.1 GPRESSURE: 124800 843.502 -144.372 86.745 -85.3512 396.499 -135.505 166.651 79.2941 -1271.07 PRESSAVG: 124800 637.673 -119.255 90.5174 -119.255 542.528 -6.53147 106.183 4.47716 -1216.88 GPRESSAVG: 124800 635.085 -117.478 89.0707 -117.586 542.865 -8.89534 109.031 13.1925 -1210.47 ENERGY: 124800 6460.6072 12167.5120 5074.4536 251.1522 -113238.5228 1113.7907 0.8444 0.0000 35384.1454 -52786.0172 310.0139 -88170.1626 -52601.3625 310.0562 -12229.9189 -10.3563 456533.7124 -12.2263 -10.8397 SMD 124900 -10.6097 -15.3151 5.15687 0 0 -357.075 PRESSURE: 124900 -11801.5 70.5372 64.9995 70.5372 -11763.9 -35.4977 91.7451 -23.924 -13632.9 GPRESSURE: 124900 229.837 -73.4627 174.199 24.603 197.313 14.627 302.179 173.312 -1562.11 PRESSAVG: 124900 634.93 -144.588 7.54902 -144.588 575.89 12.3877 27.5416 21.9523 -1169.01 GPRESSAVG: 124900 643.343 -151.295 3.12803 -147.185 582.269 13.7381 31.3909 15.6298 -1180.58 ENERGY: 124900 6478.4222 12303.9936 5006.3170 234.2329 -113118.3566 1022.8042 2.8820 0.0000 35234.5799 -52835.1249 308.7035 -88069.7048 -52641.9267 309.2002 -12399.4454 -378.3204 456198.9034 13.9360 15.0122 SMD 125000 -10.2693 -15.4451 4.87315 0 0 -258.861 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 125000 -11073.2 250.815 0.58928 250.815 -10921.8 89.9824 31.7207 103.79 -13850.8 GPRESSURE: 125000 869.373 61.4459 278.253 87.8874 872.298 76.8976 113.678 72.6028 -1366.95 PRESSAVG: 125000 673.007 -23.3442 142.668 -23.3442 589.318 140.276 170.444 153.616 -1318.22 GPRESSAVG: 125000 675.909 -19.714 152.701 -17.3247 584.498 146.545 173.101 152.355 -1313.27 TIMING: 125000 CPU: 2848.37, 0.0227862/step Wall: 2848.37, 0.0227862/step, 37.1858 hours remaining, 175.324219 MB of memory 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 6434.1953 12313.2223 5041.8520 252.7905 -113173.5963 1072.8085 3.7000 0.0000 35228.9397 -52826.0880 308.6541 -88055.0277 -52647.3367 309.7153 -11948.5830 124.9059 455493.6716 -18.6310 -17.6205 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 -10.3652 -15.3952 4.87489 0 0 -259.812 PRESSURE: 125100 -11474.7 -145.231 -45.897 -145.231 -11601 139.637 -27.2667 158.89 -13229.4 GPRESSURE: 125100 809.941 -164.094 189.673 22.1193 400.599 150.783 163.068 239.962 -1177.66 PRESSAVG: 125100 582.007 -58.3127 110.277 -58.3127 662.269 118.817 134.925 135.276 -1228.51 GPRESSAVG: 125100 583.29 -57.733 104.159 -49.0462 667.297 109.983 127.776 144.697 -1227.88 ENERGY: 125100 6405.8172 12349.6951 5020.0736 254.3897 -113390.5284 1114.2088 2.2605 0.0000 35398.3649 -52845.7186 310.1385 -88244.0835 -52663.2599 309.9043 -12101.6950 10.9616 456499.5088 5.2549 7.5680 SMD 125200 -10.5718 -15.2778 4.7896 0 0 -230.533 PRESSURE: 125200 -11758.3 16.6253 -516.011 16.6253 -11093.8 -75.8433 -490.859 -47.3242 -12977.5 GPRESSURE: 125200 624.838 -222.463 -273.235 -97.1619 907.706 200.295 -310.548 72.0281 -929.876 PRESSAVG: 125200 622.292 -113.722 49.9721 -113.722 610.699 49.2045 71.2221 71.258 -1248.53 GPRESSAVG: 125200 621.052 -114.545 43.3375 -123.559 614.009 57.6627 75.9135 67.7045 -1254.81 ENERGY: 125200 6388.4834 12394.3233 5091.5250 241.4502 -113695.5893 1454.3415 3.5691 0.0000 35204.8199 -52917.0769 308.4427 -88121.8968 -52743.0280 310.7118 -11943.2239 200.8892 455155.5213 -5.1793 -6.5836 SMD 125300 -10.4291 -15.6734 4.65546 0 0 -184.281 PRESSURE: 125300 -12142.7 -29.1053 310.106 -29.1053 -11648.4 -289.657 329.798 -266.47 -13120.6 GPRESSURE: 125300 646.773 157.101 252.557 219.367 635.89 26.1742 235.519 -110.73 -938.45 PRESSAVG: 125300 529.798 -97.4594 141.553 -97.4594 644.814 170.87 162.974 198.37 -1062.35 GPRESSAVG: 125300 528.836 -97.4624 150.346 -92.0751 638.401 176.074 152.536 185.907 -1058.17 ENERGY: 125300 6460.8230 12130.4687 5014.3825 238.0172 -113143.5525 1055.8732 2.4405 0.0000 35312.9599 -52928.5876 309.3902 -88241.5475 -52742.6802 309.5132 -12303.9070 114.7376 456045.4306 37.4212 36.3565 SMD 125400 -10.7125 -15.3374 4.64746 0 0 -181.846 PRESSURE: 125400 -11694.1 -331.892 -224.544 -331.892 -11685.7 -97.3233 -203.832 -83.0479 -12657.6 GPRESSURE: 125400 573.969 67.9145 -15.8408 -160.952 620.002 8.89074 141.395 130.481 -803.273 PRESSAVG: 125400 451.647 -50.7413 191.026 -50.7413 566.253 86.9999 209.936 103.02 -958.603 GPRESSAVG: 125400 448.934 -51.6316 191.227 -54.3683 569.386 74.6127 212.799 108.089 -961.466 ENERGY: 125400 6380.6316 12215.9389 5063.0220 243.8316 -113314.2302 1163.4712 2.5456 0.0000 35315.6342 -52929.1552 309.4136 -88244.7893 -52745.5134 309.6460 -12012.4660 130.2326 456471.9018 19.7657 18.9513 SMD 125500 -10.8308 -15.6222 4.77544 0 0 -226.656 PRESSURE: 125500 -12547.9 -408.236 358.05 -408.236 -12307.2 4.80931 377.657 17.4092 -12917.3 GPRESSURE: 125500 38.0101 -61.0679 317.174 -66.1386 234.468 138.762 487.596 56.0292 -1285.26 PRESSAVG: 125500 503.791 -64.0651 80.76 -64.0651 446.853 71.4653 100.69 87.2231 -1044.76 GPRESSAVG: 125500 500.606 -70.3006 74.962 -64.2182 440.984 69.9053 103.88 90.1641 -1046.89 ENERGY: 125500 6527.3670 12229.2931 5079.6192 251.3009 -113273.4604 1034.2014 1.9206 0.0000 35242.1180 -52907.6402 308.7695 -88149.7582 -52721.2084 309.7730 -12590.8115 -337.5939 456395.5129 -31.3725 -35.0993 SMD 125600 -10.6023 -16.0505 4.54973 0 0 -148.59 PRESSURE: 125600 -11671.9 -146.339 168.741 -146.339 -11806 -33.7138 188.201 -19.6964 -12982.3 GPRESSURE: 125600 465.904 309.212 249.486 -132.518 576.71 -41.4495 158.3 -105.586 -1156.35 PRESSAVG: 125600 516.029 -8.52465 83.1687 -8.52465 550.287 130.046 101.54 142.463 -1036.6 GPRESSAVG: 125600 514.526 -9.31174 83.0902 -15.1898 552.414 135.492 96.0945 134.347 -1027.76 ENERGY: 125600 6409.7051 12281.1540 5074.8692 250.1874 -113350.7036 1011.6818 2.1830 0.0000 35409.5941 -52911.3288 310.2368 -88320.9229 -52723.9702 310.4267 -12153.3933 -37.9115 455991.0289 9.9047 13.0583 SMD 125700 -10.5312 -15.8867 4.77749 0 0 -228.061 PRESSURE: 125700 -11442 -228.702 125.001 -228.702 -11586 23.5841 142.899 39.5797 -13979.7 GPRESSURE: 125700 348.369 -291.926 148.458 -13.0797 463.272 6.54247 358.825 225.106 -2205.12 PRESSAVG: 125700 604.405 -128.324 -33.8333 -128.324 564.287 44.3963 -12.7608 60.1509 -1189.06 GPRESSAVG: 125700 602.626 -123.857 -39.4715 -115.307 559.057 41.2817 -14.87 70.0765 -1187.29 ENERGY: 125700 6425.7778 12246.1236 5041.3617 250.5281 -113373.5083 1155.6257 2.1731 0.0000 35429.1052 -52822.8132 310.4078 -88251.9184 -52636.2358 310.5601 -12335.9174 -464.4941 456659.0683 -6.7878 -8.5369 SMD 125800 -10.6327 -16.0603 5.39065 0 0 -441.416 PRESSURE: 125800 -11693.3 -480.327 -33.5403 -480.327 -11826.5 -108.835 -18.3914 -91.6837 -13935.1 GPRESSURE: 125800 308.208 -415.608 -30.226 -395.084 393.015 -119.439 -25.0175 -70.6391 -1949.01 PRESSAVG: 125800 656.662 -107.233 42.2152 -107.233 604.505 167.436 59.0992 183.991 -1312.25 GPRESSAVG: 125800 663.173 -110.408 38.0055 -114.047 609.526 168.102 80.4974 184.283 -1310.02 ENERGY: 125800 6504.1026 12106.6401 5084.2363 269.4867 -113201.0553 1013.9931 1.1887 0.0000 35424.8167 -52796.5910 310.3702 -88221.4077 -52611.0170 310.6662 -12484.9890 -415.9286 456173.2738 -17.0282 -12.4415 SMD 125900 -10.3408 -15.9298 5.19757 0 0 -374.691 PRESSURE: 125900 -11496.6 -210.346 -43.5719 -210.346 -11769.4 -11.7412 -27.3074 9.58202 -13047.1 GPRESSURE: 125900 527.027 -118.07 68.4824 -180.399 545.762 55.5578 -56.9102 -32.108 -1243.64 PRESSAVG: 125900 606.179 -6.10982 -17.1287 -6.10982 597.221 66.4817 -1.76522 86.8035 -1103.49 GPRESSAVG: 125900 616.331 -6.28546 -2.26686 -6.39503 603.193 64.3471 -27.6072 85.0266 -1115.14 ENERGY: 125900 6432.2506 12241.5483 5022.8069 239.3403 -113201.7128 1130.8950 2.1853 0.0000 35356.1755 -52776.5107 309.7688 -88132.6862 -52594.4565 311.0875 -12104.3805 -56.9498 456534.2770 33.3045 34.7940 SMD 126000 -10.4928 -15.9512 5.09617 0 0 -339.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 126000 -11409.9 -393.022 15.5307 -393.022 -11829.7 239.877 34.7438 256.15 -12935.1 GPRESSURE: 126000 986.373 -189.778 134.772 -268.061 869.326 194.302 -70.0347 229.871 -762.464 PRESSAVG: 126000 646.538 -65.8674 65.9332 -65.8674 513.365 63.199 84.6655 81.9366 -1201.26 GPRESSAVG: 126000 636.527 -53.4639 75.2918 -58.1333 512.026 66.2104 90.9513 77.8501 -1196.91 TIMING: 126000 CPU: 2871.24, 0.0228711/step Wall: 2871.24, 0.0228711/step, 37.3181 hours remaining, 175.324219 MB of memory 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 6343.3968 12362.7973 5050.4457 262.0584 -113279.0339 1104.9160 1.5263 0.0000 35346.2681 -52807.6253 309.6820 -88153.8935 -52623.9526 310.1237 -12058.2436 364.4116 455999.1010 -13.7868 -16.1175 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 -10.523 -15.6724 5.3192 0 0 -417.638 PRESSURE: 126100 -11909.4 146.748 165.799 146.748 -11774.3 -84.9793 176.025 -77.7041 -13451.6 GPRESSURE: 126100 714.173 -49.3783 199.796 101.923 673.305 57.0525 164.712 -76.2881 -996.008 PRESSAVG: 126100 619.728 -12.9341 55.4532 -12.9341 574.926 60.9974 70.7614 71.2737 -1235.12 GPRESSAVG: 126100 623.176 -8.01085 47.3722 -27.4916 571.044 58.9417 77.3742 66.6157 -1231.42 ENERGY: 126100 6425.3864 12330.3653 5065.0181 254.9333 -113314.3710 1240.5403 1.7038 0.0000 35163.4835 -52832.9404 308.0806 -87996.4239 -52651.5441 310.0655 -12378.4446 130.4901 455644.9853 -13.4902 -12.3996 SMD 126200 -10.7108 -15.6518 4.94769 0 0 -288.925 PRESSURE: 126200 -11714.2 -286.451 209.064 -286.451 -11802.1 73.0729 221.086 82.9262 -13629.3 GPRESSURE: 126200 632.894 -281.96 144.307 -109.88 813.633 92.9668 84.558 127.453 -1119.12 PRESSAVG: 126200 580.09 -53.2316 85.6018 -53.2316 650.522 -24.4003 95.7841 -16.4096 -1137.22 GPRESSAVG: 126200 580.853 -68.7683 87.4777 -46.5329 647.044 -24.4244 91.7028 -9.2345 -1134.76 ENERGY: 126200 6340.0665 12225.6401 5061.2335 233.7222 -113477.5218 1376.3179 2.4274 0.0000 35431.0945 -52807.0196 310.4252 -88238.1141 -52619.9235 310.5684 -12381.8644 109.1354 455217.7139 31.1301 31.0456 SMD 126300 -11.0697 -15.3575 4.77296 0 0 -228.573 PRESSURE: 126300 -11122.6 306.023 -143.081 306.023 -12099.2 -130.642 -133.771 -123.144 -14101.7 GPRESSURE: 126300 1057.23 26.4814 -183.005 140.93 228.083 6.30575 -65.8489 100.673 -1822.97 PRESSAVG: 126300 716.796 -139.188 80.175 -139.188 642.254 -55.4866 93.2644 -44.5614 -1329.54 GPRESSAVG: 126300 705.632 -137.742 80.8957 -143.369 642.7 -62.8684 98.0594 -49.4222 -1343.58 ENERGY: 126300 6459.8655 12262.7582 5067.9609 246.6932 -113095.7433 1047.4484 2.2354 0.0000 35198.7385 -52810.0432 308.3895 -88008.7817 -52624.4514 309.8393 -12441.1594 -179.2194 456135.0455 9.8375 1.5843 SMD 126400 -11.0493 -15.1903 4.94059 0 0 -287.155 PRESSURE: 126400 -11456 -13.674 -168.384 -13.674 -11491.1 -452.965 -153.588 -441.79 -13299.1 GPRESSURE: 126400 543.055 -173.093 -38.4558 -6.13081 480.916 -405.181 -10.3655 -182.028 -1247.23 PRESSAVG: 126400 760.493 -102.5 82.8811 -102.5 562.593 -73.8157 95.7513 -62.5448 -1269.74 GPRESSAVG: 126400 754.096 -98.9407 80.0783 -92.8934 562.879 -68.3605 94.747 -50.159 -1263.47 ENERGY: 126400 6314.0650 12199.7572 5114.1305 242.8646 -113019.1133 917.5425 3.0472 0.0000 35357.5436 -52870.1629 309.7808 -88227.7065 -52677.5607 308.9770 -12082.0359 -74.4189 456475.8624 17.7816 17.8349 SMD 126500 -10.8057 -15.3837 5.06312 0 0 -330.066 PRESSURE: 126500 -11239.6 22.7797 -116.583 22.7797 -11291.7 84.5536 -97.9727 93.5927 -13477.1 GPRESSURE: 126500 549.7 -121.706 -67.6315 -40.5254 770.525 99.172 28.8159 200.554 -1429.81 PRESSAVG: 126500 742.09 -134.705 28.3591 -134.705 549.112 -16.3454 42.6339 -8.59296 -1221.11 GPRESSAVG: 126500 753.379 -127.153 31.5245 -148.759 542.195 -9.41024 37.2932 -12.2984 -1219.76 ENERGY: 126500 6479.9308 12286.3279 5100.0761 239.3074 -113065.7232 1063.3305 3.0322 0.0000 35091.4414 -52802.2769 307.4494 -87893.7183 -52622.0085 308.9677 -12002.7851 -36.5285 457452.7097 23.3651 25.2722 SMD 126600 -10.9929 -15.1498 4.86311 0 0 -260.931 PRESSURE: 126600 -10835.3 -349.652 -140.976 -349.652 -10947.2 -22.0968 -121.713 -13.6856 -12976.4 GPRESSURE: 126600 988.099 -322.368 -147.246 -54.7719 880.002 129.825 -84.3167 235.661 -849.742 PRESSAVG: 126600 700.395 -85.1916 39.1328 -85.1916 569.575 33.3406 61.1864 44.2708 -1254.83 GPRESSAVG: 126600 699.608 -92.6878 30.2948 -81.3785 568.61 35.4725 60.9934 40.7617 -1253.75 ENERGY: 126600 6273.7068 12203.3367 5058.7175 250.4780 -113144.2158 1211.5783 1.9402 0.0000 35276.1059 -52868.3524 309.0673 -88144.4583 -52675.1265 308.3840 -11586.3164 339.4531 456265.1280 5.0480 4.8231 SMD 126700 -10.8221 -15.1937 4.94741 0 0 -290.564 PRESSURE: 126700 -11009.1 -90.0213 -154.497 -90.0213 -11128.4 -462.352 -133.96 -449.742 -13027.5 GPRESSURE: 126700 1204.11 238.538 -67.9409 241.3 1059.62 -121.89 -84.391 -95.3888 -923.916 PRESSAVG: 126700 665.684 -78.9748 7.18719 -78.9748 475.086 104.753 27.6974 115.931 -1232.09 GPRESSAVG: 126700 668.941 -86.2173 11.281 -61.4017 482.392 104.735 25.3669 116.705 -1231.91 ENERGY: 126700 6459.0448 12164.3148 5051.6082 241.8149 -113242.0289 1180.1230 3.0519 0.0000 35261.1697 -52880.9014 308.9364 -88142.0711 -52693.7054 309.0329 -11721.6852 446.6037 455252.8733 -30.4410 -26.8575 SMD 126800 -10.4927 -15.3279 4.99571 0 0 -307.691 PRESSURE: 126800 -11575.6 82.411 -321.782 82.411 -11680.6 -218.881 -308.384 -201.488 -13567.3 GPRESSURE: 126800 504.384 -36.2273 -199.273 243.513 699.682 -92.9834 -246.85 10.7842 -1354.12 PRESSAVG: 126800 590.481 -17.5987 -0.212478 -17.5987 600.327 -20.4075 15.9424 -5.85452 -1220.68 GPRESSAVG: 126800 588.101 -15.8211 9.26865 -27.4067 606.273 -30.9671 26.5533 1.96773 -1217.2 ENERGY: 126800 6449.3554 12276.1343 5029.2467 250.6016 -113062.0371 992.7186 2.5530 0.0000 35122.0560 -52939.3716 307.7176 -88061.4276 -52747.4117 308.9390 -12274.4962 -50.0173 455494.7820 -9.9570 -7.6086 SMD 126900 -10.8049 -15.111 5.13979 0 0 -358.09 PRESSURE: 126900 -11375.4 -237.788 -158.887 -237.788 -11612.3 498.042 -136.241 526.358 -13639.1 GPRESSURE: 126900 837.484 -29.6131 -156.747 -21.1324 657.371 418.867 147.563 497.859 -1433.87 PRESSAVG: 126900 668.605 -21.9277 67.5165 -21.9277 599.732 132.79 86.2975 156.01 -1184.78 GPRESSAVG: 126900 667.387 -18.1919 58.2875 -28.8098 592.581 132.78 77.8834 157.217 -1186.96 ENERGY: 126900 6345.6352 12367.6950 5043.1961 246.3948 -113392.3064 1134.2748 3.6878 0.0000 35246.5077 -53004.9148 308.8080 -88251.4226 -52812.8862 308.9516 -12208.9332 20.3272 455449.6010 27.8522 24.3368 SMD 127000 -10.9458 -15.4117 4.84441 0 0 -255.826 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 127000 -11220.2 -163.842 -95.6656 -163.842 -11916.3 163.759 -78.3864 189.707 -13643 GPRESSURE: 127000 647.828 -39.6956 111.873 22.5162 115.661 152.343 12.0759 206.368 -1431.62 PRESSAVG: 127000 817.954 -147.508 11.3337 -147.508 542.439 142.087 32.3311 171.013 -1302.82 GPRESSAVG: 127000 810.374 -145.781 11.5548 -153.465 546.287 141.423 46.8263 165.112 -1304.5 TIMING: 127000 CPU: 2894.03, 0.0227895/step Wall: 2894.03, 0.0227895/step, 37.1785 hours remaining, 175.324219 MB of memory 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 6373.0133 12192.6166 5030.9732 249.0254 -112928.7528 858.6312 2.8239 0.0000 35305.0418 -52916.6275 309.3208 -88221.6693 -52731.8494 309.5456 -12259.8189 -222.7104 455582.5994 19.1927 17.3873 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 -11.0829 -15.3749 4.96138 0 0 -296.808 PRESSURE: 127100 -11128.6 -549.278 68.938 -549.278 -11034.4 427.975 83.5505 446.508 -13568.8 GPRESSURE: 127100 739.325 -373.616 68.0961 -280.396 732.528 291.852 114.072 285.957 -1451.59 PRESSAVG: 127100 617.759 -74.3728 140.008 -74.3728 521.787 193.706 154.292 216.629 -1152.51 GPRESSAVG: 127100 622.618 -76.353 135.157 -63.934 518.049 202.405 139.369 223.581 -1149.59 ENERGY: 127100 6449.3653 12199.4104 5007.4066 254.0373 -112725.0032 800.4981 1.4002 0.0000 35169.2263 -52843.6590 308.1309 -88012.8854 -52661.0514 308.9636 -11910.5820 6.7558 456090.8739 -4.3217 -2.9731 SMD 127200 -11.2485 -15.643 5.03334 0 0 -322.153 PRESSURE: 127200 -11064.6 5.2548 264.244 5.2548 -11263.6 644.163 275.973 668.288 -12660.6 GPRESSURE: 127200 1043.18 -58.4355 281.986 42.7499 869.07 477.974 270.043 409.095 -510.149 PRESSAVG: 127200 629.439 -12.1782 37.6186 -12.1782 643.12 166.257 50.1382 189.565 -1168.5 GPRESSAVG: 127200 637.045 -11.5563 51.649 -16.4572 649.056 151.058 53.0539 186.084 -1176.21 ENERGY: 127200 6368.3627 12242.3783 5041.4790 230.4422 -113551.6450 1377.2656 1.2626 0.0000 35405.3851 -52885.0695 310.2000 -88290.4546 -52703.0355 309.4415 -11662.9167 467.3660 454250.3045 34.6860 36.6306 SMD 127300 -11.2564 -15.2554 4.94481 0 0 -291.744 PRESSURE: 127300 -11428.8 135.47 12.4462 135.47 -11612 316.527 29.6932 330.282 -13797.1 GPRESSURE: 127300 522.674 43.1565 -105.979 19.9173 436.652 249.265 100.133 220.243 -1794.51 PRESSAVG: 127300 638.212 -98.7162 85.1615 -98.7162 559.775 176.367 101.433 192.034 -1245.59 GPRESSAVG: 127300 637.748 -104.998 84.9791 -105.659 557.039 188.895 97.5389 186.991 -1238.08 ENERGY: 127300 6383.7179 12244.9395 5086.2784 240.7920 -113194.4660 1087.0760 1.2049 0.0000 35386.1047 -52764.3527 310.0310 -88150.4574 -52577.8737 310.0832 -12279.2878 -278.3934 455753.5003 -15.8682 -14.4294 SMD 127400 -11.1574 -15.0941 4.89135 0 0 -273.521 PRESSURE: 127400 -11845.6 -32.1839 72.0766 -32.1839 -11479.7 642.914 94.7815 652.607 -13113.7 GPRESSURE: 127400 326.087 -36.0963 -46.528 -110.333 670.205 338.098 58.467 248.447 -1038.87 PRESSAVG: 127400 706.927 48.5836 8.62423 48.5836 554.259 89.246 27.2611 102.577 -1249.99 GPRESSAVG: 127400 702.414 63.6412 6.10878 46.5554 560.735 89.0291 25.2945 99.8731 -1256.72 ENERGY: 127400 6422.0128 12192.7329 5043.7198 254.5647 -113086.9945 1028.1104 2.0028 0.0000 35403.2551 -52740.5960 310.1813 -88143.8511 -52557.7769 310.1330 -12146.3325 -14.1935 455496.9718 3.7315 2.1437 SMD 127500 -10.9421 -15.2153 4.76162 0 0 -228.801 PRESSURE: 127500 -11558.3 66.758 243.39 66.758 -11338 438.135 260.223 445.561 -13597.2 GPRESSURE: 127500 613.991 23.8445 68.0684 -64.0387 758.559 305.537 102.518 236.345 -1370.77 PRESSAVG: 127500 597.133 -73.4749 54.8474 -73.4749 611.595 126.148 76.369 135.262 -1184.78 GPRESSAVG: 127500 600.788 -69.8081 62.6137 -68.0141 605.755 128.955 81.3964 137.212 -1179.8 ENERGY: 127500 6330.2750 12379.7286 5073.7567 252.2831 -113339.4185 1195.1806 1.2483 0.0000 35396.3483 -52710.5979 310.1208 -88106.9462 -52524.5194 310.4519 -12164.5200 0.5931 455578.2098 7.9817 8.9152 SMD 127600 -11.1909 -14.911 4.8801 0 0 -270.308 PRESSURE: 127600 -11750.2 -67.9788 304.564 -67.9788 -12283.6 133.933 321.776 143.798 -13633.1 GPRESSURE: 127600 490.394 -130.476 389.34 -144.945 197.742 61.7238 373.91 115.641 -1567.9 PRESSAVG: 127600 569.363 -73.0771 31.8502 -73.0771 600.327 188.147 49.1405 198.165 -1232.79 GPRESSAVG: 127600 570.142 -94.9612 26.4246 -68.059 596.636 195.407 44.7915 207.969 -1231.93 ENERGY: 127600 6422.2295 12295.8418 5086.8324 233.0371 -113124.7685 1015.8096 1.3078 0.0000 35340.6739 -52729.0365 309.6330 -88069.7104 -52542.2526 309.9155 -12555.6430 -293.2542 456219.7894 -21.0333 -21.7183 SMD 127700 -10.733 -14.8727 4.8212 0 0 -250.192 PRESSURE: 127700 -11004.6 -117.575 31.5665 -117.575 -11331.6 107.319 45.7708 115.073 -13359 GPRESSURE: 127700 954.365 -27.5443 142.201 -46.1426 819.38 175.419 181.3 210.096 -1145.98 PRESSAVG: 127700 688.807 -71.9828 59.6565 -71.9828 625.322 155.582 75.3673 162.976 -1263.59 GPRESSAVG: 127700 681.615 -57.0427 47.3008 -71.6401 632.354 146.206 82.9646 158.12 -1260.46 ENERGY: 127700 6237.8956 12393.4044 5052.5209 242.2441 -113274.1361 1275.9269 1.1490 0.0000 35280.1150 -52790.8802 309.1024 -88070.9952 -52597.1861 309.7992 -11898.3956 209.2544 455196.4366 16.8459 17.8360 SMD 127800 -10.394 -14.7536 4.86992 0 0 -267.467 PRESSURE: 127800 -11170.9 -352.383 37.1212 -352.383 -11195.8 24.3443 52.6407 35.474 -13242.5 GPRESSURE: 127800 805.233 -40.4376 -121.196 -84.8995 611.161 149.346 31.8752 155.14 -1077.92 PRESSAVG: 127800 642.102 -42.3048 50.1821 -42.3048 653.657 117.007 67.8469 126.012 -1311.2 GPRESSAVG: 127800 647.191 -45.0132 53.4078 -35.3731 642.618 114.611 62.3745 134.518 -1310.5 ENERGY: 127800 6390.6963 12219.1196 4986.0528 240.0044 -112970.4488 1034.7805 2.4196 0.0000 35301.6278 -52795.7478 309.2909 -88097.3755 -52609.4235 309.0432 -11869.7139 112.8231 455865.0312 -5.1477 -6.8961 SMD 127900 -10.3344 -14.7094 5.04954 0 0 -330.214 PRESSURE: 127900 -11108.2 -25.9079 -192.407 -25.9079 -11222.2 358.583 -169.992 376.35 -13140.3 GPRESSURE: 127900 983.976 18.9752 -12.0075 -208.266 959.908 359.437 16.6512 475.766 -1123.04 PRESSAVG: 127900 555.811 -81.4762 -67.6819 -81.4762 673.453 150.491 -48.7614 166.153 -1210.49 GPRESSAVG: 127900 570.364 -78.7336 -60.6069 -82.8812 668.507 154.972 -39.2164 149.008 -1218.64 ENERGY: 127900 6392.8888 12202.4427 5027.7425 242.0061 -113082.7900 1215.4620 3.4000 0.0000 35199.8279 -52799.0200 308.3990 -87998.8479 -52615.5161 309.1238 -11823.5656 273.6155 456729.1353 6.2577 6.7436 SMD 128000 -10.8263 -14.857 5.16198 0 0 -369.622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 128000 -11584.4 -119.894 -258.948 -119.894 -11833 289.569 -231.213 305.872 -13410.8 GPRESSURE: 128000 306.522 -95.1359 -127.593 -96.0618 379.471 432.411 58.7991 335.876 -1362.73 PRESSAVG: 128000 722.169 -139.014 15.6976 -139.014 644.631 202.325 41.5195 216.986 -1268.18 GPRESSAVG: 128000 714.471 -146.042 11.8274 -142.154 653.032 202.462 32.3198 217.616 -1266.84 TIMING: 128000 CPU: 2916.85, 0.0228237/step Wall: 2916.85, 0.0228237/step, 37.2279 hours remaining, 175.324219 MB of memory 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 6349.6465 12350.7879 5062.6136 264.8909 -113292.7604 1200.1801 3.6485 0.0000 35284.3872 -52776.6057 309.1399 -88060.9929 -52592.2826 309.4164 -12276.0870 -225.5786 457356.1592 32.8738 33.5560 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 -10.7069 -14.6102 4.83865 0 0 -257.644 PRESSURE: 128100 -11794.8 -382.059 -26.2793 -382.059 -11865 181.349 -4.51282 195.722 -13431.8 GPRESSURE: 128100 354.083 -155.489 28.7263 -44.0783 449.065 290.312 69.8398 118.52 -1370.23 PRESSAVG: 128100 743.462 -112.886 30.693 -112.886 483.861 259.982 55.2102 276.209 -1291.52 GPRESSAVG: 128100 741.283 -105.573 26.716 -110.598 489.076 257.585 61.9686 283.306 -1296.61 ENERGY: 128100 6365.9394 12185.1114 5061.8120 235.9055 -113244.8071 1081.4851 2.2383 0.0000 35368.0990 -52944.2162 309.8733 -88312.3152 -52755.4143 308.4712 -12363.8528 -189.0275 457851.6852 -21.3997 -22.0838 SMD 128200 -10.4757 -14.6979 4.61056 0 0 -178.755 PRESSURE: 128200 -11309.8 -371.068 151.248 -371.068 -11561.3 217.014 166.535 230.124 -13301.3 GPRESSURE: 128200 888.904 -198.015 217.665 -196.291 675.45 163.128 213.02 104.405 -979.425 PRESSAVG: 128200 681.258 -101.041 29.9747 -101.041 539.125 237.462 49.4748 249.426 -1177.49 GPRESSAVG: 128200 682.984 -108.971 27.2266 -107.262 536.132 238.107 44.2959 242.044 -1171.54 ENERGY: 128200 6448.9459 12254.4957 5045.9065 224.4530 -113339.6671 1106.0848 1.2571 0.0000 35322.0659 -52936.4583 309.4700 -88258.5241 -52752.7552 308.8697 -12057.4908 194.9759 456371.5009 14.2976 15.8588 LDB: ============= START OF LOAD BALANCING ============== 2930.1 LDB: ============== END OF LOAD BALANCING =============== 2930.1 SMD 128300 -10.9879 -13.9256 5.21082 0 0 -387.632 PRESSURE: 128300 -12129.5 -3.36001 -24.8515 -3.36001 -11830.9 415.248 -9.08479 427.147 -14036.7 GPRESSURE: 128300 25.3436 -8.38911 199.755 -228.998 301.042 198.091 109.782 87.5374 -1845.16 PRESSAVG: 128300 603.469 -97.7528 54.4626 -97.7528 713.45 215.197 68.0343 228.683 -1326.72 GPRESSAVG: 128300 597.927 -99.186 68.9001 -100.676 714.57 214.504 66.7999 222.63 -1324.64 ENERGY: 128300 6396.3608 12323.8655 5059.0683 248.5942 -113423.7371 1133.9713 1.4660 0.0000 35371.2305 -52889.1804 309.9007 -88260.4109 -52702.9229 310.2196 -12665.6919 -506.2594 457316.1092 -3.2675 -4.0466 LDB: ============= START OF LOAD BALANCING ============== 2932.38 LDB: TIME 2932.38 LOAD: AVG 1.56598 MAX 1.61959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28847 LDB: TIME 2932.38 LOAD: AVG 1.56598 MAX 1.61959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28847 LDB: ============== END OF LOAD BALANCING =============== 2932.38 SMD 128400 -10.6379 -13.5958 5.01115 0 0 -318.613 PRESSURE: 128400 -12164.4 100.317 185.767 100.317 -11712.2 399.263 201.749 409.318 -13151.4 GPRESSURE: 128400 385.544 13.8495 256.911 -136.326 506.305 228.858 224.636 162.089 -906.427 PRESSAVG: 128400 617.2 3.89738 114.061 3.89738 507.242 148.662 128.159 157.769 -1133.13 GPRESSAVG: 128400 620.672 0.234266 105.982 6.18503 504.463 149.847 129.245 159.814 -1135.93 ENERGY: 128400 6428.8787 12372.1176 5035.4644 241.2736 -113425.7068 1217.0628 2.3229 0.0000 35225.5038 -52903.0831 308.6240 -88128.5868 -52717.7136 309.3842 -12342.6554 -4.8593 457656.1408 -2.8978 -3.5977 SMD 128500 -10.1661 -13.5186 4.73963 0 0 -224.636 PRESSURE: 128500 -11421.2 240.269 546.775 240.269 -11488 81.5218 562.568 92.397 -13078.2 GPRESSURE: 128500 957.486 81.0103 486.002 22.8121 769.432 178.652 402.073 378.666 -786.303 PRESSAVG: 128500 620.759 48.9995 135.254 48.9995 555.74 165.177 152.978 174.178 -1272.52 GPRESSAVG: 128500 620.609 51.619 138.507 41.356 553.532 169.821 151.073 184.129 -1274.42 ENERGY: 128500 6504.9828 12199.7707 5048.8731 233.8454 -113506.6010 1281.1861 1.4938 0.0000 35237.5687 -52998.8804 308.7297 -88236.4491 -52810.3763 308.9143 -11995.8176 313.5382 457032.7058 -32.0054 -33.4251 SMD 128600 -9.91236 -14.1384 5.18866 0 0 -380.975 PRESSURE: 128600 -11230.9 17.5606 -16.5214 17.5606 -11266.1 338.135 -3.22826 351.296 -13471.2 GPRESSURE: 128600 844.647 -39.3959 92.9388 -164.89 595.143 206.466 -48.3343 274.667 -1557.74 PRESSAVG: 128600 544.044 -56.6025 54.8104 -56.6025 596.322 157.291 72.2071 171.244 -1158.98 GPRESSAVG: 128600 544.76 -61.9497 56.1484 -49.6286 594.987 148.363 79.4131 160.307 -1161.74 ENERGY: 128600 6366.1499 12345.5600 5057.9623 237.1037 -113383.6381 1038.6272 0.6981 0.0000 35290.9957 -53046.5411 309.1978 -88337.5368 -52855.0459 309.3747 -11989.4061 -39.3163 456365.8824 -6.2030 -7.3312 SMD 128700 -10.0239 -14.3101 5.16865 0 0 -374.371 PRESSURE: 128700 -11758.2 17.3095 158.297 17.3095 -11429.3 206.706 167.045 220.626 -13388.1 GPRESSURE: 128700 655.436 58.527 69.4676 -3.20344 764.504 146.21 139.825 300.215 -1486.6 PRESSAVG: 128700 586.043 -88.1823 79.0473 -88.1823 576.907 178.556 89.7043 193.298 -1150.33 GPRESSAVG: 128700 587.378 -74.8727 76.4224 -91.1418 583.629 182.204 79.1225 196.282 -1147.35 ENERGY: 128700 6367.4356 12186.7732 4990.5464 246.1166 -113216.1982 1018.2525 0.4044 0.0000 35363.0434 -53043.6262 309.8290 -88406.6695 -52855.3779 309.2223 -12191.8610 -22.2187 455920.9033 4.2074 7.8855 SMD 128800 -10.3399 -14.0272 5.27806 0 0 -412.725 PRESSURE: 128800 -12123.2 -308.45 -19.2692 -308.45 -12194.6 460.513 -4.87091 481.653 -13261.4 GPRESSURE: 128800 243.405 -184.397 -73.3331 -281.406 144.422 219.596 56.5532 224.703 -1403.51 PRESSAVG: 128800 661.067 -178.622 80.6394 -178.622 587.859 181.756 93.7479 201.261 -1157.2 GPRESSAVG: 128800 653.911 -175.412 80.7645 -174.505 595.219 181.18 92.4762 206.162 -1157.33 ENERGY: 128800 6420.2402 12274.4839 5064.4811 246.8126 -113233.7768 877.8580 1.5384 0.0000 35277.3499 -53071.0128 309.0782 -88348.3627 -52885.0629 308.7010 -12526.4085 -338.5601 456307.0217 30.5766 30.5988 SMD 128900 -9.9743 -14.1162 5.15407 0 0 -370.001 PRESSURE: 128900 -10970.9 -305.185 124.531 -305.185 -11361.1 -176.692 133.686 -168.233 -13332.8 GPRESSURE: 128900 901.895 -200.444 47.3644 -307.076 775.072 -63.431 2.31549 -90.3385 -999.189 PRESSAVG: 128900 609.973 -108.624 64.6188 -108.624 533.907 186.035 77.319 201.26 -1219.69 GPRESSAVG: 128900 611.494 -115.124 63.5221 -115.927 524.811 180.757 84.278 201.4 -1215.76 ENERGY: 128900 6342.4530 12240.5220 5018.7994 239.9643 -113667.5268 1365.2372 0.6907 0.0000 35392.9534 -53066.9067 310.0910 -88459.8601 -52879.0627 308.9298 -11888.2681 225.9261 456030.3917 -25.2708 -26.4855 SMD 129000 -9.69214 -14.1198 5.04444 0 0 -332.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 129000 -11381.5 -197.498 288.913 -197.498 -11884.1 306.553 294.426 313.967 -13947.6 GPRESSURE: 129000 586.149 -82.8108 4.0988 -139.189 355.625 364.226 97.1832 346.809 -1566.5 PRESSAVG: 129000 713.411 -118.874 117.856 -118.874 611.495 164.469 125.388 174.124 -1283.11 GPRESSAVG: 129000 723.836 -122.916 118.168 -109.066 605.409 164.913 119.767 177.192 -1277.02 TIMING: 129000 CPU: 2939.65, 0.0228011/step Wall: 2939.65, 0.0228011/step, 37.1847 hours remaining, 175.324219 MB of memory 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 6391.3834 12302.0108 5087.2494 243.7560 -113431.5687 1176.2136 1.0336 0.0000 35253.0745 -52976.8475 308.8655 -88229.9220 -52790.2641 309.6361 -12404.4345 -208.2424 455839.2357 13.9315 17.4092 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 -10.1116 -13.9648 5.23349 0 0 -398.284 PRESSURE: 129100 -12026.4 -244.731 394.516 -244.731 -12097.1 213.416 401.802 227.888 -13522.6 GPRESSURE: 129100 102.87 -31.0903 151.422 34.3315 286.001 197.544 96.689 269.019 -1328.01 PRESSAVG: 129100 538.583 -92.4626 222.482 -92.4626 598.021 187.705 230.601 197.919 -1042 GPRESSAVG: 129100 537.842 -89.5713 235.808 -96.3398 603.491 191.137 234.605 201.025 -1050.17 ENERGY: 129100 6302.6000 12119.8737 5054.3777 248.9763 -113244.1425 1113.0795 1.5450 0.0000 35408.2627 -52995.4277 310.2252 -88403.6904 -52800.8935 309.1494 -12548.6911 -313.0479 456813.1765 31.5343 30.3869 SMD 129200 -10.2429 -13.7342 5.39146 0 0 -453.511 PRESSURE: 129200 -12312 -7.67748 -104.171 -7.67748 -11758.9 6.41673 -93.3741 23.2342 -13503 GPRESSURE: 129200 261.745 102.21 50.9703 87.3758 493.733 157.375 -27.1748 74.1269 -1391.52 PRESSAVG: 129200 599.445 -70.166 159.5 -70.166 560.106 112.652 167.905 128.288 -1136.87 GPRESSAVG: 129200 594.408 -61.502 152.674 -79.3799 558.113 122.177 162.383 113.654 -1139.62 ENERGY: 129200 6372.9366 12256.6444 5037.9773 249.4429 -113403.7019 1240.9091 1.2421 0.0000 35269.0168 -52975.5327 309.0052 -88244.5495 -52785.3080 308.9570 -12524.6202 -212.0138 456484.0049 7.5596 4.3013 SMD 129300 -10.2829 -13.7841 5.14896 0 0 -369.615 PRESSURE: 129300 -11830.9 -848.277 182.641 -848.277 -11390.4 55.1218 192.962 63.5473 -13603.1 GPRESSURE: 129300 760.094 -434.109 -1.6653 -447.35 825.498 82.9203 117.607 287.375 -1297.75 PRESSAVG: 129300 604.899 -69.445 68.2788 -69.445 619.849 82.796 80.3854 94.0139 -1189.88 GPRESSAVG: 129300 604.304 -71.428 68.045 -58.6706 627.082 72.593 88.4794 99.4109 -1185.57 ENERGY: 129300 6384.4967 12364.9863 5055.9714 257.0248 -113618.4890 1275.3780 0.6603 0.0000 35281.3532 -52998.6185 309.1133 -88279.9716 -52815.7156 309.0679 -12274.8029 95.9466 455849.4176 11.6221 15.2724 SMD 129400 -9.99989 -14.1708 4.9803 0 0 -311.37 PRESSURE: 129400 -11643.5 -277.699 375.829 -277.699 -11498.1 108.172 384.486 112.92 -12907.6 GPRESSURE: 129400 719.826 -39.1258 370.222 -75.3927 507.337 132.348 209.209 208.507 -672.132 PRESSAVG: 129400 488.147 -127.544 127.055 -127.544 592.945 35.46 136.309 42.4163 -1093.97 GPRESSAVG: 129400 488.745 -129.105 129.154 -134.854 582.299 42.3706 128.331 45.2412 -1095 ENERGY: 129400 6389.1748 12264.2573 5027.5663 239.7701 -113231.0387 1167.1004 0.5415 0.0000 35138.7835 -53003.8447 307.8642 -88142.6282 -52818.7569 309.5936 -12016.3826 185.0106 456170.8918 -4.2927 -7.9849 SMD 129500 -10.1939 -14.4291 4.82402 0 0 -257.426 PRESSURE: 129500 -11850.2 -227.567 -159.243 -227.567 -12166.3 -125.294 -154.106 -116.673 -13867.7 GPRESSURE: 129500 519.98 53.3785 -129.377 -24.5246 403.774 13.2129 -48.3095 -28.0593 -1329.1 PRESSAVG: 129500 517.367 -79.4495 61.9638 -79.4495 601.495 -14.5917 67.9598 -9.26043 -1121.74 GPRESSAVG: 129500 510.537 -77.3591 44.7672 -72.6498 610.937 -11.34 81.7961 -8.0645 -1119.44 ENERGY: 129500 6451.1485 12221.0055 5013.3163 266.6463 -113569.9561 1153.7860 0.7113 0.0000 35394.3412 -53069.0010 310.1032 -88463.3422 -52881.5750 309.3580 -12628.0417 -135.1161 454608.9754 -0.9588 0.6776 SMD 129600 -10.7957 -14.557 5.14128 0 0 -367.987 PRESSURE: 129600 -11759.6 -94.1714 -109.452 -94.1714 -11569.7 -163.956 -102.694 -149.99 -13088.8 GPRESSURE: 129600 545.473 11.8938 -10.7797 76.5615 810.834 -96.8556 -108.472 -66.2146 -835.723 PRESSAVG: 129600 474.545 -55.3239 10.4571 -55.3239 636.558 75.4272 16.1229 86.9869 -1192.62 GPRESSAVG: 129600 472.448 -66.1717 17.6691 -55.5377 643.567 65.8011 12.2546 92.0958 -1200.68 ENERGY: 129600 6320.7053 12292.6506 5021.9638 238.9797 -113576.5123 1243.2009 0.5614 0.0000 35419.0150 -53039.4358 310.3194 -88458.4507 -52850.2094 309.8686 -12139.3647 173.5284 454383.9339 -27.1740 -28.2206 SMD 129700 -10.7475 -14.0702 5.18958 0 0 -385.116 PRESSURE: 129700 -11180.5 -216.257 68.9159 -216.257 -11340 28.0713 78.2108 42.7314 -13584.4 GPRESSURE: 129700 704.531 -78.6104 -148.002 -180.328 853.245 284.678 17.9998 124.527 -1012.95 PRESSAVG: 129700 412.343 -51.4491 11.3834 -51.4491 764.242 66.3667 21.451 80.4724 -1195.14 GPRESSAVG: 129700 417.217 -47.1182 13.719 -41.751 752.037 74.8026 16.6522 75.7975 -1199.07 ENERGY: 129700 6382.4785 12250.3003 5059.4740 248.9638 -113327.5949 1188.9892 0.4144 0.0000 35131.9016 -53065.0732 307.8039 -88196.9748 -52880.2656 308.9029 -12034.9356 181.6086 454965.4308 -6.1845 -9.9383 SMD 129800 -9.79779 -13.9269 5.14397 0 0 -369.617 PRESSURE: 129800 -11404.5 -435.018 76.8867 -435.018 -11222.9 -61.3504 85.8325 -59.2414 -13542.8 GPRESSURE: 129800 605.096 -303.4 -68.806 -207.32 801.818 204.585 103.387 47.098 -1137.49 PRESSAVG: 129800 647.658 -70.2856 146.74 -70.2856 739.485 -24.5612 156.614 -13.6153 -1362.43 GPRESSAVG: 129800 641.113 -76.9536 150.394 -79.4259 739.205 -25.4063 151.04 -5.66129 -1351.9 ENERGY: 129800 6311.0745 12184.6552 5108.3059 255.3479 -113601.3911 1405.9137 0.4802 0.0000 35293.1877 -53042.4259 309.2170 -88335.6137 -52858.2422 309.3528 -12056.7545 89.8075 455420.6211 8.2365 9.4715 SMD 129900 -9.35809 -13.8626 4.70194 0 0 -216.407 PRESSURE: 129900 -10957.8 -114.915 -61.1831 -114.915 -10930.6 -115.995 -49.0987 -112.665 -12765.9 GPRESSURE: 129900 1103.3 -105.259 195.558 85.9276 1121.36 55.7069 247.1 57.8672 -808.197 PRESSAVG: 129900 533.469 -112.01 99.7104 -112.01 651.659 -25.5352 110.175 -22.3598 -1193.77 GPRESSAVG: 129900 541.313 -96.3127 99.5851 -110.778 657.678 -23.2309 120.478 -23.304 -1202.02 ENERGY: 129900 6344.8520 12262.4460 5086.2844 231.5789 -113821.4901 1571.3549 1.3406 0.0000 35169.6418 -53153.9915 308.1345 -88323.6334 -52970.1690 309.0967 -11551.4429 472.1547 454859.2869 -2.8823 -1.0087 SMDTITLE: TS CURRENT_POSITION FORCE SMD 130000 -9.49383 -13.8061 4.68134 0 0 -209.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 130000 -11419.3 -0.26776 -343.092 -0.26776 -11611.9 -23.4871 -324.809 -12.8277 -13699.7 GPRESSURE: 130000 604.609 -9.07198 -223.833 26.8174 469.747 -133.232 -0.250099 -50.7279 -1423.55 PRESSAVG: 130000 597.865 -59.9837 98.8054 -59.9837 620.682 -24.222 115.013 -17.6689 -1235.83 GPRESSAVG: 130000 607.38 -70.8321 93.9377 -62.114 616.904 -32.9152 113.858 -16.939 -1236.43 TIMING: 130000 CPU: 2962.48, 0.0228315/step Wall: 2962.48, 0.0228315/step, 37.228 hours remaining, 175.324219 MB of memory 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 6264.4524 12186.4739 5048.3151 251.6338 -113374.9012 1246.4724 1.9706 0.0000 35087.0548 -53288.5282 307.4110 -88375.5830 -53098.5927 308.5517 -12243.6203 -116.3984 455816.5102 -5.7604 -4.0476 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 -10.2507 -14.205 4.69774 0 0 -215.642 PRESSURE: 130100 -12858.8 36.5223 469.738 36.5223 -12753.2 -34.2933 491.154 -36.2397 -14070.6 GPRESSURE: 130100 -504.424 -8.79796 246.713 3.15268 -320.385 244.007 353.526 -3.77755 -2053.34 PRESSAVG: 130100 608.975 -24.4375 120.568 -24.4375 537.644 53.3225 140.589 58.5553 -1088.19 GPRESSAVG: 130100 610.039 -16.648 113.763 -26.8056 539.975 51.8446 145.458 48.8797 -1084.73 ENERGY: 130100 6458.1421 12198.8780 5040.5766 276.9806 -113330.8818 981.5308 2.6663 0.0000 35132.6318 -53239.4756 307.8103 -88372.1074 -53053.8630 307.9144 -13227.5165 -959.3841 456996.2631 19.4776 21.7617 SMD 130200 -10.7872 -14.4124 5.05437 0 0 -339.88 PRESSURE: 130200 -11916.9 -56.9924 38.8345 -56.9924 -11207.6 -372.784 54.9492 -357.459 -13117.5 GPRESSURE: 130200 725.443 151.171 -153.104 -41.8252 917.865 -90.5621 -30.9224 -172.063 -806.926 PRESSAVG: 130200 594.434 26.8283 95.5166 26.8283 582.05 -109.875 114.088 -101.203 -1178.43 GPRESSAVG: 130200 591.164 15.4606 105.996 33.8516 580.101 -99.1623 104.094 -99.5157 -1169.36 ENERGY: 130200 6274.1855 12124.2180 5014.8023 243.3758 -113483.5799 1214.4460 1.9847 0.0000 35367.9514 -53242.6164 309.8720 -88610.5677 -53055.7281 309.1859 -12080.6607 278.7939 455759.3580 -0.6501 0.6350 SMD 130300 -10.778 -14.5531 4.98727 0 0 -316.918 PRESSURE: 130300 -11965.3 -154.218 -42.931 -154.218 -11108.4 -282.272 -39.5732 -270.281 -12815.5 GPRESSURE: 130300 422.083 88.9279 -23.562 -137.809 960.261 199.412 -22.2488 -91.564 -809.213 PRESSAVG: 130300 453.714 66.8122 90.5446 66.8122 476.11 -1.22189 100.208 8.01958 -967.98 GPRESSAVG: 130300 450.269 78.1991 90.1217 51.9838 468.728 -9.00033 98.9696 4.36466 -977.013 ENERGY: 130300 6298.9108 12193.6736 4979.8324 254.0284 -113426.5478 1154.2165 1.2500 0.0000 35246.4224 -53298.2136 308.8072 -88544.6360 -53108.1839 307.7151 -11963.0565 191.0436 455557.2574 -12.7188 -19.3388 SMD 130400 -10.3985 -14.2766 4.76553 0 0 -240.235 PRESSURE: 130400 -11641 -171.205 233.212 -171.205 -11710.5 -192.841 237.877 -180.665 -12813.3 GPRESSURE: 130400 745.319 -90.1119 179.405 -71.5107 830.728 -173.983 314.186 -223.137 -854.966 PRESSAVG: 130400 532.739 128.156 92.1417 128.156 538.377 -10.7027 92.4068 2.65746 -1065.33 GPRESSAVG: 130400 539.676 118.113 86.0469 142.58 549.537 -18.645 104.325 2.30927 -1072.43 ENERGY: 130400 6437.6526 12178.9896 5015.2662 254.6116 -113389.2705 1080.4887 1.2074 0.0000 35221.3137 -53199.7407 308.5872 -88421.0544 -53011.7609 308.3563 -12054.9425 240.3602 454322.0827 1.9280 5.5952 SMD 130500 -10.6631 -14.3016 4.54338 0 0 -163.408 PRESSURE: 130500 -11738.9 380.243 125.277 380.243 -11390.6 -225.471 118.09 -223.498 -13252.5 GPRESSURE: 130500 559.598 267.342 70.7705 407.249 948.292 -110.632 113.439 -204.64 -1033.13 PRESSAVG: 130500 572.983 132.252 128.54 132.252 597.887 61.7111 127.912 68.3048 -1068.8 GPRESSAVG: 130500 567.408 133.875 128.559 131.647 601.144 76.2288 122.747 71.3156 -1067.82 ENERGY: 130500 6400.6224 12140.1860 5092.5014 237.6453 -113384.7160 1161.6006 0.9217 0.0000 35190.0329 -53161.2057 308.3132 -88351.2386 -52978.1280 309.0349 -12127.3271 158.2545 454627.1455 34.0249 33.5787 SMD 130600 -10.734 -14.1151 4.66362 0 0 -205.526 PRESSURE: 130600 -11282.3 144.636 421.753 144.636 -11190.1 -91.1299 422.932 -81.0454 -12777.3 GPRESSURE: 130600 942.945 -127.744 367.58 -38.261 963.213 69.6155 375.469 -90.6243 -577.639 PRESSAVG: 130600 534.909 63.6526 66.4818 63.6526 529.286 -52.6325 62.6417 -50.8951 -1022.3 GPRESSAVG: 130600 539.238 63.251 72.5464 65.9524 520.59 -56.6472 55.2819 -52.8595 -1020.89 ENERGY: 130600 6382.7121 12217.0956 5027.5439 241.5231 -113418.2839 1148.6194 2.0616 0.0000 35353.6799 -53045.0483 309.7470 -88398.7281 -52858.4179 309.5743 -11749.8968 442.8397 454575.4251 13.9652 12.9806 SMD 130700 -11.065 -14.0696 4.90429 0 0 -289.48 PRESSURE: 130700 -12140.5 -70.3478 214.701 -70.3478 -11183.9 -300.17 223.973 -290.94 -13158.5 GPRESSURE: 130700 476.917 -139.172 228.476 -25.7994 952.409 -79.7295 285.075 -363.954 -957.896 PRESSAVG: 130700 540.328 37.5483 56.495 37.5483 598.196 -43.7879 63.2893 -32.6734 -1164.31 GPRESSAVG: 130700 536.205 23.3392 53.8458 31.4079 596.238 -45.7419 66.167 -31.4606 -1163.06 ENERGY: 130700 6380.7748 12205.8098 5019.0203 278.1355 -113318.0760 1239.9286 1.3757 0.0000 35064.5387 -53128.4925 307.2137 -88193.0312 -52940.9079 308.4715 -12160.9619 157.1432 455680.5350 -8.5942 -10.2039 SMD 130800 -10.7829 -14.3068 5.10966 0 0 -361.172 PRESSURE: 130800 -12074 -238.047 -36.2557 -238.047 -11402.1 129.625 -28.2929 137.813 -13813 GPRESSURE: 130800 209.421 -72.9841 68.3446 -15.6224 582.617 164.989 35.9189 167.837 -1775.53 PRESSAVG: 130800 524.898 -45.0429 22.165 -45.0429 649.48 1.42994 30.1844 11.2391 -1128.87 GPRESSAVG: 130800 531.072 -37.2966 28.3445 -29.817 648.541 1.88394 33.5197 18.7348 -1135.42 ENERGY: 130800 6427.7526 12234.6211 5012.6867 240.6657 -113155.2742 969.6599 0.8872 0.0000 35115.7003 -53153.3008 307.6619 -88269.0011 -52966.2670 308.3090 -12429.6818 -327.8320 456960.4340 15.1695 14.7302 SMD 130900 -10.2638 -14.6336 4.36414 0 0 -102.531 PRESSURE: 130900 -11531 -214.071 340.001 -214.071 -11337.8 -184.909 346.43 -176.383 -13650.2 GPRESSURE: 130900 564.086 -193.294 195.892 -91.4208 726.426 6.56385 -13.7191 -36.491 -1436.35 PRESSAVG: 130900 482.103 -87.8294 94.204 -87.8294 630.972 66.4918 99.6121 77.3631 -1002.73 GPRESSAVG: 130900 482.881 -84.9274 90.3018 -95.8819 634.066 64.1011 98.9735 77.6429 -996.406 ENERGY: 130900 6388.2722 12131.2132 5060.9177 227.6792 -113321.3927 1113.6511 1.6243 0.0000 35223.7344 -53174.3006 308.6085 -88398.0350 -52987.0593 308.3747 -12173.0039 -48.6126 456040.8459 36.7826 40.1801 SMD 131000 -10.0308 -14.9022 4.39389 0 0 -113.212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 131000 -11811.4 -246.174 -59.322 -246.174 -11367.2 -101.592 -47.7046 -79.714 -12907.7 GPRESSURE: 131000 672.367 -79.6972 -131.419 -164.083 670.71 -8.81112 -16.0752 -33.2676 -978.839 PRESSAVG: 131000 285.718 -82.5759 148.268 -82.5759 672.152 95.5127 157.652 108.012 -1033.58 GPRESSAVG: 131000 286.049 -72.5641 137.412 -89.5885 676.251 94.0226 156.914 99.3017 -1033.44 TIMING: 131000 CPU: 2985.37, 0.0228913/step Wall: 2985.37, 0.0228913/step, 37.3191 hours remaining, 175.324219 MB of memory 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 6290.5606 12172.2841 5059.4540 240.9309 -113353.6674 1214.8841 2.3852 0.0000 35199.9852 -53173.1833 308.4004 -88373.1685 -52981.6137 308.0528 -12028.7580 121.4125 456561.0323 -25.2383 -23.7138 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 -9.8306 -14.687 5.06416 0 0 -346.409 PRESSURE: 131100 -11732.9 -133.341 -30.3129 -133.341 -11389.6 -288.355 -17.5003 -262.504 -13000.5 GPRESSURE: 131100 603.113 -156.632 -146.805 -61.6362 924.264 -45.0496 139.064 -190.448 -969.57 PRESSAVG: 131100 507.412 -123.143 96.1007 -123.143 592.916 19.7864 110.128 43.2413 -1111.59 GPRESSAVG: 131100 502.011 -122.511 97.2491 -115.154 587.153 19.0783 112.377 33.0737 -1114.1 ENERGY: 131100 6451.0027 12110.0827 5046.8799 236.5897 -113697.4263 1425.8396 2.8495 0.0000 35272.7339 -53151.4482 309.0378 -88424.1821 -52969.2516 308.3452 -12040.9910 185.9358 456918.5469 -3.7549 -8.3131 SMD 131200 -9.96986 -14.0165 4.75984 0 0 -241.037 PRESSURE: 131200 -11765.5 -67.8748 82.7133 -67.8748 -12251.9 -6.60576 83.7057 13.2274 -13437.6 GPRESSURE: 131200 541.988 -7.93453 64.8791 -9.08741 283.036 -80.5562 198.727 150.001 -1233.94 PRESSAVG: 131200 452.596 15.0599 169.647 15.0599 563.23 47.3883 178.237 68.439 -1002.95 GPRESSAVG: 131200 452.509 3.87925 173.104 19.9658 560.216 56.4097 182.939 75.8374 -1010.3 ENERGY: 131200 6434.6739 12372.1217 5051.3903 250.0158 -113573.9115 1102.7765 1.4237 0.0000 35243.1510 -53118.3587 308.7786 -88361.5097 -52931.9648 309.0125 -12484.9951 -136.3040 456514.0076 4.2917 0.8089 SMD 131300 -9.4134 -13.8429 4.7264 0 0 -229.765 PRESSURE: 131300 -11823.5 -386.21 525.816 -386.21 -11799.2 -102.517 523.914 -99.9226 -12499.6 GPRESSURE: 131300 536.733 -201.571 131.539 -205.284 634.284 -175.482 256.421 44.2124 -714.967 PRESSAVG: 131300 513.618 -66.7113 95.4172 -66.7113 497.984 -50.4609 94.5048 -39.6556 -1033.07 GPRESSAVG: 131300 513.367 -61.6156 94.2792 -68.4041 502.187 -43.6343 91.7819 -44.4357 -1026.66 ENERGY: 131300 6398.4758 12289.5100 4984.6514 266.9570 -113378.0728 1245.8181 1.5741 0.0000 35126.1904 -53064.8961 307.7538 -88191.0865 -52882.0742 309.1328 -12040.7624 152.0166 455756.6660 -7.1562 -3.7025 SMD 131400 -9.30416 -13.7859 4.45244 0 0 -134.942 PRESSURE: 131400 -11793.7 -135.337 247.668 -135.337 -11617.3 -14.6394 252.798 -7.74076 -12813.7 GPRESSURE: 131400 358.82 -173.347 15.6805 -329.433 400.713 -133.517 88.9279 41.2504 -1129.45 PRESSAVG: 131400 494.739 -24.7308 79.6119 -24.7308 510.428 -64.9966 79.2659 -61.1029 -981.207 GPRESSAVG: 131400 491.074 -29.2474 76.8837 -24.9572 508.373 -72.2193 81.1924 -61.6855 -986.525 ENERGY: 131400 6405.3867 12235.1062 5073.8263 252.1217 -113399.9388 1057.9061 1.7914 0.0000 35325.3669 -53048.4334 309.4989 -88373.8003 -52855.8020 309.0544 -12074.9081 -123.3040 455611.4741 7.9868 4.3073 SMD 131500 -9.36126 -13.6673 4.60394 0 0 -187.921 PRESSURE: 131500 -11965.6 -260.066 -130.973 -260.066 -11531.9 -112.571 -123.601 -105.601 -12921.2 GPRESSURE: 131500 483.702 -134.413 -114.76 -50.3479 585.829 -139.667 137.054 -65.637 -935.608 PRESSAVG: 131500 486.713 30.1399 120.393 30.1399 587.615 -24.9622 126.494 -17.9259 -1179.08 GPRESSAVG: 131500 493.031 34.7181 123.396 19.8444 588.723 -28.6766 124.936 -8.87191 -1167.53 ENERGY: 131500 6314.0883 12223.3042 5051.4520 244.8652 -113500.0958 1251.0365 1.6451 0.0000 35367.6102 -53046.0942 309.8690 -88413.7044 -52860.2326 309.2022 -12139.5676 44.6409 455910.0832 -34.9178 -28.5934 SMD 131600 -9.65444 -13.7358 4.67924 0 0 -214.427 PRESSURE: 131600 -11348.3 -581.376 -348.007 -581.376 -10919.4 -381.498 -341.328 -365.806 -12316.1 GPRESSURE: 131600 837.891 -323.466 -203.67 -286.565 1136.49 -130.414 -42.6701 -34.0715 -138.774 PRESSAVG: 131600 503.918 -141.572 -67.8014 -141.572 496.606 74.0646 -59.5203 88.2239 -1021.09 GPRESSAVG: 131600 506.803 -137.177 -66.8815 -139.823 495.1 76.231 -51.0857 83.1981 -1021.13 ENERGY: 131600 6374.0736 12169.6933 5056.7860 238.0003 -113352.5886 1254.7122 2.3861 0.0000 35196.8162 -53060.1208 308.3726 -88256.9370 -52881.1804 310.0470 -11527.9301 611.8683 456010.3994 -6.8563 -6.4080 SMD 131700 -9.98332 -13.9886 5.06385 0 0 -348.385 PRESSURE: 131700 -11577.8 -62.6567 -185.69 -62.6567 -11104.2 -589.339 -182.53 -578.387 -13088.8 GPRESSURE: 131700 566.874 -143.865 -160.895 -29.9914 843.167 -312.65 -53.9315 -79.981 -805.275 PRESSAVG: 131700 522.626 -87.9681 -13.8385 -87.9681 595.796 -46.2396 -7.43131 -32.091 -1123.81 GPRESSAVG: 131700 515.964 -92.1427 -20.6596 -79.1954 593.576 -42.9121 -13.1358 -29.1717 -1127.3 ENERGY: 131700 6281.7996 12248.5741 5138.3863 255.8964 -113373.1373 1130.0637 2.8536 0.0000 35264.6359 -53050.9276 308.9668 -88315.5635 -52868.7770 308.9363 -11923.5699 201.5883 455174.2708 -1.7962 -5.9197 SMD 131800 -9.98341 -14.2469 4.98974 0 0 -322.986 PRESSURE: 131800 -11274 -102.459 63.0118 -102.459 -11850.9 -504.736 66.5415 -497.777 -13206.2 GPRESSURE: 131800 756.843 -180.673 295.709 -11.364 498.428 -295.729 51.9539 -125.926 -827.051 PRESSAVG: 131800 481.572 -7.07443 23.3113 -7.07443 700.371 -55.4542 23.8414 -46.8905 -1229.83 GPRESSAVG: 131800 480.368 -14.9363 32.7072 -16.9021 714.675 -58.8516 16.3602 -46.1962 -1227.97 ENERGY: 131800 6380.7624 12187.3067 5015.1741 252.4403 -113455.2294 1230.1390 2.9699 0.0000 35298.0105 -53088.4265 309.2592 -88386.4369 -52908.3858 309.3985 -12110.3559 142.7401 455277.9887 -15.9615 -10.9765 SMD 131900 -9.81241 -14.2927 4.78455 0 0 -252.051 PRESSURE: 131900 -10804.4 257.926 -366.79 257.926 -11276.3 -483.472 -360.107 -480.933 -13406.6 GPRESSURE: 131900 1067.86 309.658 -60.2197 296.669 675.011 -7.19257 38.5591 -153.004 -1302.43 PRESSAVG: 131900 590.906 34.5961 -60.5663 34.5961 532.042 -61.2659 -57.727 -59.2196 -1155.27 GPRESSAVG: 131900 592.895 44.8316 -61.1205 31.7411 533.848 -62.0252 -49.3682 -57.6786 -1161.41 ENERGY: 131900 6392.2363 12222.0994 5015.3089 250.2842 -113023.7573 980.4921 2.3116 0.0000 35089.9111 -53071.1137 307.4360 -88161.0248 -52890.0907 309.1242 -11829.1301 146.8138 455246.6145 -10.7741 -11.5558 SMD 132000 -10.0683 -14.118 4.63351 0 0 -199.928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 132000 -11989.7 -10.2313 57.2087 -10.2313 -12634.5 -115.679 65.3142 -119.13 -14063.8 GPRESSURE: 132000 39.0044 -81.7706 -15.9803 -164.631 -20.4926 38.2674 9.81334 127.035 -1931.03 PRESSAVG: 132000 551.606 104.863 -128.5 104.863 645.861 -35.0023 -121.188 -35.4044 -1178.51 GPRESSAVG: 132000 550.429 99.842 -127.615 106.014 635.387 -32.8662 -134.512 -41.8187 -1169.69 TIMING: 132000 CPU: 3008.22, 0.0228479/step Wall: 3008.22, 0.0228479/step, 37.2421 hours remaining, 175.324219 MB of memory 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 6419.5105 12188.7051 5041.0794 273.9341 -112995.2580 957.8612 1.3956 0.0000 35110.1287 -53002.6434 307.6131 -88112.7720 -52817.4134 308.5790 -12896.0055 -637.5069 456033.9813 6.3175 5.3758 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 -10.2627 -14.5347 4.633 0 0 -200.1 PRESSURE: 132100 -10881.1 -29.5749 393.814 -29.5749 -11878.9 -114.091 400.589 -117.963 -13075.4 GPRESSURE: 132100 1187.17 -52.4045 315.615 87.7493 913.363 91.6885 465.579 -77.3539 -1129.44 PRESSAVG: 132100 594.433 155.161 41.4454 155.161 554.724 -47.4715 48.9496 -50.9282 -1207.23 GPRESSAVG: 132100 594.461 157.326 34.9186 160.739 557.966 -50.3112 66.532 -52.5698 -1206.08 ENERGY: 132100 6288.8230 12207.1307 5049.2208 253.0745 -113238.9288 1050.6462 1.2066 0.0000 35419.7064 -52969.1206 310.3254 -88388.8270 -52774.7512 309.2388 -11945.1402 323.6989 455403.4052 -19.3566 -17.8839 SMD 132200 -10.6669 -14.71 4.71982 0 0 -230.608 PRESSURE: 132200 -11391.4 24.8145 365.613 24.8145 -11554 -398.36 374.631 -407.089 -12706.4 GPRESSURE: 132200 463.994 225.396 479.3 52.043 788.845 -171.706 397.606 -25.4428 -903.464 PRESSAVG: 132200 665.501 24.8688 13.4592 24.8688 571.394 -60.0784 19.5514 -66.9987 -1205.07 GPRESSAVG: 132200 659.03 32.7712 14.7188 13.038 567.941 -62.6455 14.4409 -62.3509 -1207.55 ENERGY: 132200 6372.9959 12255.0026 5013.7463 240.5840 -113119.9473 1206.5311 1.9719 0.0000 34962.3937 -53066.7218 306.3187 -88029.1156 -52882.5059 308.2753 -11883.9455 116.4582 455955.2014 10.6090 6.4730 LDB: ============= START OF LOAD BALANCING ============== 3021.43 LDB: ============== END OF LOAD BALANCING =============== 3021.43 SMD 132300 -10.7814 -14.5685 4.54985 0 0 -171.91 PRESSURE: 132300 -11793.1 61.9714 62.5542 61.9714 -11821.2 -182.282 65.5266 -197.033 -12523.7 GPRESSURE: 132300 432.674 22.041 97.5692 85.3562 560.642 72.4948 -14.3414 -75.2271 -662.694 PRESSAVG: 132300 658.35 61.8147 25.2359 61.8147 456.114 -64.7148 32.0184 -76.8468 -1090.9 GPRESSAVG: 132300 665.345 58.1219 38.5823 72.7817 457.158 -62.6622 29.7582 -81.7073 -1092.82 ENERGY: 132300 6421.8874 12143.8760 4977.8443 232.3725 -113160.6563 1244.3112 1.2638 0.0000 35123.6028 -53015.4983 307.7312 -88139.1011 -52841.1809 308.8831 -12045.9970 110.2072 455885.2682 7.8557 9.8962 LDB: ============= START OF LOAD BALANCING ============== 3023.72 LDB: TIME 3023.72 LOAD: AVG 1.55934 MAX 1.60525 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27959 LDB: TIME 3023.72 LOAD: AVG 1.55934 MAX 1.60525 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27959 LDB: ============== END OF LOAD BALANCING =============== 3023.72 SMD 132400 -10.7609 -14.7331 4.35981 0 0 -106.237 PRESSURE: 132400 -11240.2 60.7087 -26.8201 60.7087 -10758.9 84.5352 -24.4097 67.928 -12966.3 GPRESSURE: 132400 1084.9 58.8141 12.3826 22.015 1132.12 209.057 200.55 221.608 -1006.71 PRESSAVG: 132400 653.65 139.821 29.9682 139.821 600.612 54.9432 31.7451 39.8777 -1210.6 GPRESSAVG: 132400 655.468 133.794 23.5569 142.743 594.127 48.0996 23.4242 39.691 -1207.69 ENERGY: 132400 6274.5630 12220.6326 5037.6616 253.6556 -113376.0528 1339.4906 1.4449 0.0000 35167.2288 -53081.3757 308.1134 -88248.6045 -52896.5657 308.5299 -11655.1660 403.4382 454864.7301 14.5553 13.9683 SMD 132500 -10.6203 -15.231 4.35035 0 0 -103.297 PRESSURE: 132500 -11739.9 269.258 -234.128 269.258 -12218.8 -69.6652 -234.556 -80.2123 -14047 GPRESSURE: 132500 66.1852 260.64 -119.177 257.463 -24.787 -18.9919 -33.1168 -133.577 -1786.69 PRESSAVG: 132500 610.881 118.968 12.4703 118.968 543.714 37.7779 14.6848 23.1101 -1117.73 GPRESSAVG: 132500 604.362 116.005 11.8066 109.72 547.263 35.4663 16.9161 30.5589 -1112.68 ENERGY: 132500 6336.1755 12128.6554 4974.4675 257.2248 -113334.2041 1019.8232 0.7412 0.0000 35441.4206 -53175.6960 310.5157 -88617.1165 -52983.4147 308.5610 -12668.5683 -581.7651 455724.1967 12.2898 12.9828 SMD 132600 -10.3908 -14.9274 4.6372 0 0 -203.296 PRESSURE: 132600 -11707.7 256.418 -101.504 256.418 -11637.5 -220.146 -95.7135 -229.499 -13407.5 GPRESSURE: 132600 484.639 184.768 85.9911 59.7909 710.447 -233.471 -38.2558 -213.817 -1251.97 PRESSAVG: 132600 595.087 112.85 -85.972 112.85 601.158 -12.1104 -81.7089 -22.3445 -1263.84 GPRESSAVG: 132600 595.315 117.447 -83.4367 113.16 607.207 -10.9519 -80.6171 -18.365 -1264.7 ENERGY: 132600 6357.2527 12262.4418 4937.8053 243.7556 -113070.9508 880.6146 1.0275 0.0000 35172.0666 -53215.9867 308.1558 -88388.0533 -53030.7775 309.3885 -12250.8783 -18.9624 455287.3924 -22.5304 -20.7274 SMD 132700 -10.2662 -14.8175 4.47047 0 0 -145.722 PRESSURE: 132700 -11397 193.496 1.52879 193.496 -11429.2 86.1371 8.05893 63.3621 -13431.4 GPRESSURE: 132700 563.198 124.003 51.9633 156.373 836.863 -90.7544 156.189 57.564 -1254.09 PRESSAVG: 132700 569.933 94.954 15.1879 94.954 644.394 35.0209 21.3242 17.27 -1252.01 GPRESSAVG: 132700 579.197 95.791 12.7338 96.162 643.646 46.7812 26.7265 -1.39151 -1252.16 ENERGY: 132700 6376.8523 12175.3117 5009.5324 250.3816 -113132.7079 1126.0535 2.2364 0.0000 34900.3511 -53291.9889 305.7752 -88192.3399 -53111.1313 307.7782 -12085.8932 48.6584 455058.5466 -12.5623 -9.7732 SMD 132800 -9.60618 -14.5983 4.48493 0 0 -151.091 PRESSURE: 132800 -12019.3 191.391 -155.726 191.391 -11878.3 125.064 -148.421 99.7032 -13225.7 GPRESSURE: 132800 282.867 31.453 137.101 29.3833 301.202 234.722 92.8305 158.318 -1026.62 PRESSAVG: 132800 562.591 50.3794 37.7249 50.3794 590.674 -19.2942 45.8151 -44.1087 -1261.11 GPRESSAVG: 132800 559.051 46.6923 37.977 57.1476 583.678 -28.6327 40.8228 -30.1217 -1262.9 ENERGY: 132800 6333.2172 12187.4752 4971.6821 242.8600 -113076.6581 980.3592 2.5134 0.0000 35117.6764 -53240.8746 307.6792 -88358.5510 -53057.7118 308.5144 -12374.4240 -147.5160 455818.9633 -35.9492 -40.0554 SMD 132900 -9.1155 -13.8898 4.66477 0 0 -213.915 PRESSURE: 132900 -11628.3 -73.2648 -155.691 -73.2648 -11928.5 -47.9318 -145.325 -65.2579 -13447.3 GPRESSURE: 132900 809.245 -112.122 -68.5374 -148.134 442.34 304.805 -56.4612 157.651 -1053.56 PRESSAVG: 132900 602.865 -0.592782 -12.3232 -0.592782 698.438 22.7434 -5.264 0.729971 -1145.19 GPRESSAVG: 132900 604.461 5.17733 -16.0575 -1.74409 695.685 29.2525 -2.91497 4.42549 -1143.79 ENERGY: 132900 6362.9827 12135.7667 4950.1191 239.5542 -113178.3036 1156.0755 2.3763 0.0000 35109.1576 -53222.2714 307.6046 -88331.4290 -53043.6269 308.6649 -12334.7103 66.0097 455013.2572 52.0364 52.1184 SMD 133000 -9.18269 -13.4917 4.86074 0 0 -282.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 133000 -11644.3 161.081 -474.715 161.081 -11738.4 -224.899 -460.228 -243.34 -13157.9 GPRESSURE: 133000 415.949 33.4085 -188.708 72.9906 234.699 -227.77 -305.159 -218.644 -1341.94 PRESSAVG: 133000 622.084 -10.8116 -54.5261 -10.8116 469.507 -15.6043 -41.2968 -30.1045 -1154.62 GPRESSAVG: 133000 615.454 -12.1652 -65.0074 -20.9502 475.724 -11.7843 -35.3849 -35.2762 -1163.5 TIMING: 133000 CPU: 3031.02, 0.0227963/step Wall: 3031.02, 0.0227963/step, 37.1517 hours remaining, 175.324219 MB of memory 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 6324.0161 12130.7096 5017.3942 230.3618 -112846.9444 897.8873 3.3030 0.0000 35117.9277 -53125.3446 307.6814 -88243.2724 -52939.2799 308.8237 -12180.1866 -230.4305 455123.8202 -21.0105 -24.1080 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 -9.69403 -13.8962 5.10333 0 0 -366.964 PRESSURE: 133100 -11282.8 -66.1422 -714.946 -66.1422 -11383.7 -298.72 -699.13 -315.012 -12793.7 GPRESSURE: 133100 869.182 -140.494 -227.087 -188.959 761.532 -407.972 -356.15 -322.634 -921.122 PRESSAVG: 133100 612.275 30.1309 -26.1549 30.1309 503.662 27.5648 -9.62427 10.7676 -1187.56 GPRESSAVG: 133100 618.327 35.2147 -16.231 37.1467 495.211 24.3753 -13.9475 12.7214 -1185.36 ENERGY: 133100 6422.6150 12125.6515 4990.4571 232.6635 -113319.7548 1304.3945 2.7339 0.0000 35056.3728 -53184.8665 307.1421 -88241.2393 -53006.5916 308.5043 -11820.0435 236.5307 454753.7209 -23.8732 -23.9425 SMD 133200 -9.8022 -14.4553 4.69433 0 0 -225.228 PRESSURE: 133200 -11561.5 182.857 -425.684 182.857 -11209.4 263.612 -414.152 246.005 -13532.1 GPRESSURE: 133200 727.253 178.669 -235.219 93.6922 784.914 198.815 -247.316 136.678 -1269.13 PRESSAVG: 133200 636.891 129.237 -36.6668 129.237 542.099 117.151 -23.5572 101.859 -1103.38 GPRESSAVG: 133200 638.972 116.097 -38.8111 141.257 546.025 115.312 -19.7764 94.8312 -1095.57 ENERGY: 133200 6233.1995 12086.9674 5038.3881 275.5285 -113424.4554 1189.2585 1.7189 0.0000 35400.4255 -53198.9691 310.1565 -88599.3945 -53001.8796 308.8492 -12100.9924 81.0134 455060.4487 25.2020 29.8103 SMD 133300 -10.2484 -15.234 4.90562 0 0 -298.973 PRESSURE: 133300 -11222.1 419.329 -284.948 419.329 -11302.4 162.443 -264.645 157.927 -13067.6 GPRESSURE: 133300 627.988 413.938 -170.176 179.465 575.511 162.297 -162.561 252.917 -1102.75 PRESSAVG: 133300 556.372 88.412 -17.1915 88.412 529.355 180.03 -1.98208 169.155 -1168.01 GPRESSAVG: 133300 550.295 90.3195 -20.649 88.0203 537.424 175.559 -2.23922 177.56 -1175.73 ENERGY: 133300 6310.4382 12057.8503 5035.4576 242.5384 -113543.6752 1323.2959 2.9537 0.0000 35311.6638 -53259.4773 309.3788 -88571.1411 -53070.4927 308.3562 -11864.0596 33.5815 455529.0036 -27.4293 -29.3365 SMD 133400 -9.95488 -14.0441 4.49107 0 0 -155.311 PRESSURE: 133400 -11734.2 118.551 -240.183 118.551 -12145.5 -159.662 -223.612 -165.936 -13561.6 GPRESSURE: 133400 431.383 85.9424 21.485 6.59203 118.165 271.487 -196.233 107.061 -1418.02 PRESSAVG: 133400 725.836 146.185 0.809152 146.185 597.776 85.9513 20.0772 81.0858 -1236.52 GPRESSAVG: 133400 729.445 154.285 10.1221 125.348 601.52 85.0714 19.2988 73.9656 -1233.05 ENERGY: 133400 6391.7587 12303.5931 5014.2635 239.7049 -113514.9887 1117.8771 1.7341 0.0000 35261.7343 -53184.3230 308.9414 -88446.0573 -53003.6209 308.9354 -12480.4448 -289.4910 455413.6922 29.0319 32.6371 SMD 133500 -9.54428 -14.402 4.83188 0 0 -274.054 PRESSURE: 133500 -11774.2 656.453 -74.7102 656.453 -11869.7 -67.1074 -61.3155 -68.4171 -13819.8 GPRESSURE: 133500 476.162 422.407 15.3554 367.92 380.47 2.74974 18.9245 120.188 -1506.32 PRESSAVG: 133500 661.656 89.1085 -69.1054 89.1085 578.472 33.4331 -58.1765 26.6018 -1242.99 GPRESSAVG: 133500 674.151 82.1903 -76.1701 97.6307 573.798 27.3958 -57.6296 34.832 -1243.11 ENERGY: 133500 6347.9076 12279.8351 5053.6561 256.5541 -113377.1864 1035.6262 1.4801 0.0000 35205.7963 -53196.3310 308.4513 -88402.1273 -53009.9765 309.5882 -12487.9045 -216.5625 455621.8080 -0.9551 1.6124 SMD 133600 -9.60903 -14.5207 5.04449 0 0 -348.259 PRESSURE: 133600 -11453.5 369.314 -219.481 369.314 -11512.4 181.178 -209.079 176.995 -12597 GPRESSURE: 133600 838.973 243.976 -166.507 244.848 836.841 -1.67019 86.89 99.1428 -645.48 PRESSAVG: 133600 641.803 46.7864 23.1679 46.7864 559.437 33.9915 35.6495 32.9848 -1155.59 GPRESSAVG: 133600 623.29 49.1784 22.9919 49.4181 559.742 43.6728 46.107 14.8802 -1154.6 ENERGY: 133600 6319.8081 12161.3427 5062.7215 245.0910 -113563.9948 1449.1293 1.8933 0.0000 35169.1426 -53154.8664 308.1302 -88324.0090 -52967.7549 308.7241 -11854.3093 343.4443 455566.5279 15.2173 9.4776 SMD 133700 -9.57208 -14.5393 4.59174 0 0 -191.325 PRESSURE: 133700 -11774.2 100.398 -13.6426 100.398 -11908.9 -318.4 -14.1147 -322.125 -13105.3 GPRESSURE: 133700 487.029 -21.2186 -149.666 -355.938 333.904 -388.2 117.702 -207.741 -1102.52 PRESSAVG: 133700 423.599 61.9716 -18.6992 61.9716 619.245 -58.5736 -15.8157 -64.0232 -1100.82 GPRESSAVG: 133700 425.498 72.1994 -17.2667 56.9173 612.459 -64.9747 -26.1909 -54.1953 -1105.21 ENERGY: 133700 6381.5664 12265.9035 5093.1909 253.5095 -113658.8478 1359.0504 0.6559 0.0000 35108.0287 -53196.9426 307.5947 -88304.9713 -53014.4675 308.8047 -12262.7844 -93.8630 456116.1404 -19.3251 -22.4162 SMD 133800 -9.61282 -14.6991 4.57563 0 0 -186.074 PRESSURE: 133800 -11769.2 155.19 -103.527 155.19 -11805.1 -78.233 -105.088 -77.7997 -13102.2 GPRESSURE: 133800 354.165 144.841 92.6987 122.88 749.838 -115.078 -33.9685 20.1571 -1035.86 PRESSAVG: 133800 545.198 -56.3529 -112.665 -56.3529 489.058 -9.68648 -113.869 -12.3113 -1077.89 GPRESSAVG: 133800 548.015 -59.4661 -104.462 -62.2541 490.448 -5.63598 -117.367 -4.7878 -1074.79 ENERGY: 133800 6306.7790 12036.1285 5118.8969 243.3828 -113422.6855 1148.2958 1.5302 0.0000 35363.4287 -53204.2436 309.8324 -88567.6723 -53020.6889 309.0070 -12225.5075 22.7148 454915.3084 -14.5445 -12.1091 SMD 133900 -9.64342 -15.1001 4.75079 0 0 -247.272 PRESSURE: 133900 -11401 -33.4181 23.7614 -33.4181 -11635.9 -41.2453 27.7929 -34.4531 -12869.6 GPRESSURE: 133900 752.489 -72.3915 70.7806 -60.8668 543.03 -62.3924 145.347 -146.176 -1032.16 PRESSAVG: 133900 597.19 12.7896 2.4856 12.7896 444.688 27.2747 8.6997 32.5548 -1044.43 GPRESSAVG: 133900 592.601 0.417959 -6.18707 20.9009 448.931 34.5392 7.35701 40.6329 -1045.85 ENERGY: 133900 6341.1573 12265.2023 5018.9994 251.5637 -113229.5311 1092.1963 1.3952 0.0000 35041.1698 -53217.8471 307.0089 -88259.0169 -53031.7723 309.2722 -11968.8212 87.7866 454556.6536 -0.8505 -1.4384 SMD 134000 -10.0225 -15.1833 4.67481 0 0 -221.224 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 134000 -11780.5 271.667 -59.1368 271.667 -11490 -82.4489 -62.0356 -75.9328 -12867.4 GPRESSURE: 134000 650.781 75.5468 156.179 248.264 872.957 -7.64724 124.449 21.8261 -849.222 PRESSAVG: 134000 598.498 31.619 -68.8723 31.619 425.725 93.0012 -68.5967 101.607 -1121.61 GPRESSAVG: 134000 604.732 23.0036 -59.4874 27.2017 429.003 88.6325 -65.5202 87.4386 -1125.43 TIMING: 134000 CPU: 3053.82, 0.0227993/step Wall: 3053.82, 0.0227993/step, 37.1502 hours remaining, 175.324219 MB of memory 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 6303.0253 12155.0242 5057.3766 248.2115 -113338.6797 1080.2143 1.4949 0.0000 35223.9160 -53269.4169 308.6100 -88493.3329 -53086.0129 308.4625 -12045.9655 224.8387 454446.1063 -32.4641 -30.5661 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 -9.97611 -14.7499 4.74542 0 0 -246.102 PRESSURE: 134100 -11869.4 160.391 -11.9267 160.391 -11774.4 268.14 -12.5283 269.941 -12453.2 GPRESSURE: 134100 376.87 92.5312 17.8341 103.372 419.017 417.787 -95.7633 165.521 -819.951 PRESSAVG: 134100 515.018 -5.08138 -23.3607 -5.08138 530.432 60.5484 -25.4146 63.7858 -1039.4 GPRESSAVG: 134100 505.925 2.92973 -25.895 -4.6769 528.59 55.0655 -32.359 66.613 -1033.88 ENERGY: 134100 6310.6522 12206.4239 5068.4516 247.3988 -113147.8609 896.1166 0.6109 0.0000 35154.9488 -53263.2581 308.0058 -88418.2068 -53077.4260 308.1936 -12032.3333 -8.0214 454881.6682 2.0160 0.2111 SMD 134200 -9.88019 -14.8991 4.86877 0 0 -289.3 PRESSURE: 134200 -11370.6 98.6409 -160.516 98.6409 -11690.8 149.925 -160.017 146.872 -13070.9 GPRESSURE: 134200 735.273 -10.0506 23.1013 107.188 619.095 194.16 -58.8542 290.402 -1228.15 PRESSAVG: 134200 479.539 0.178585 -31.7041 0.178585 508.266 92.4026 -31.8545 92.1836 -937.517 GPRESSAVG: 134200 480.592 -1.95332 -33.1314 11.5795 499.357 91.6474 -21.6395 92.8615 -934.499 ENERGY: 134200 6359.4621 12198.3515 4981.7477 247.6285 -113409.1728 1170.1248 0.8061 0.0000 35184.1816 -53266.8706 308.2619 -88451.0522 -53080.9470 308.0391 -12044.1065 42.0731 454269.0753 16.7627 15.1501 SMD 134300 -10.2915 -14.6044 5.05967 0 0 -355.964 PRESSURE: 134300 -11515.4 62.0968 142.861 62.0968 -11696.2 200.114 148.158 196.663 -13047.3 GPRESSURE: 134300 543.425 -92.8812 336.878 -255.591 482.974 378.566 246.028 339.413 -1048.7 PRESSAVG: 134300 530.26 38.838 -72.2649 38.838 586.023 35.7867 -70.0814 30.7075 -1064.8 GPRESSAVG: 134300 537.47 42.8337 -70.7931 27.6737 588.828 39.3959 -72.2535 32.7579 -1061.98 ENERGY: 134300 6322.1458 12135.9807 5035.7069 247.2290 -113166.8923 978.3391 1.3173 0.0000 35153.4434 -53292.7301 307.9926 -88446.1736 -53105.8432 307.9663 -12086.2910 -7.4325 455193.0246 17.1598 21.4408 SMD 134400 -10.4617 -14.7029 5.19592 0 0 -403.647 PRESSURE: 134400 -11354.5 -95.8626 -58.3961 -95.8626 -11140.9 427.592 -45.3897 419.311 -12775.3 GPRESSURE: 134400 865.623 -45.8616 39.5202 -39.0401 984.411 321.12 100.29 244.819 -738.865 PRESSAVG: 134400 423.239 -61.7244 29.8397 -61.7244 620.466 192.046 38.0022 185.308 -1020.13 GPRESSAVG: 134400 428.967 -58.466 35.0485 -54.765 618.288 194.071 30.1298 175.923 -1019.04 ENERGY: 134400 6316.8199 12281.7834 5042.5089 254.1481 -113397.8582 1148.6423 1.8119 0.0000 35043.2502 -53308.8935 307.0272 -88352.1437 -53122.6941 307.5869 -11756.9034 370.3895 455143.8026 7.8599 9.4065 SMD 134500 -10.4958 -15.0033 4.94821 0 0 -317.939 PRESSURE: 134500 -12316.2 -5.90315 -160.216 -5.90315 -11230.6 42.6182 -144.244 41.3037 -13307.7 GPRESSURE: 134500 426.606 22.0918 -60.3259 18.7755 904.568 148.135 -85.733 -73.1927 -1047.64 PRESSAVG: 134500 494.329 63.1899 37.0302 63.1899 582.028 129.386 52.7865 126.862 -1043.32 GPRESSAVG: 134500 481.852 69.62 30.8379 70.7717 589.095 117.922 50.1315 122.995 -1042.19 ENERGY: 134500 6350.0473 12166.7462 4972.0339 255.6299 -113218.7577 995.0886 1.6087 0.0000 35218.3983 -53259.2047 308.5617 -88477.6030 -53071.2909 308.0397 -12284.8518 94.5104 454704.7599 11.0126 9.5861 SMD 134600 -10.4044 -15.3743 4.73331 0 0 -243.633 PRESSURE: 134600 -12118.4 -292.979 -92.9961 -292.979 -11762.4 307.725 -85.2715 301.958 -12991.4 GPRESSURE: 134600 303.65 -240.328 179.957 -234.807 211.866 259.126 28.8014 160.079 -961.514 PRESSAVG: 134600 463.974 -58.4356 60.7943 -58.4356 475.948 120.588 72.901 118.599 -940.686 GPRESSAVG: 134600 466.176 -69.2269 70.1777 -56.3171 472.603 136.245 79.0635 122.488 -945.414 ENERGY: 134600 6330.8731 12246.9346 4955.3792 246.6478 -112886.2290 727.6760 1.1741 0.0000 35165.0047 -53212.5395 308.0939 -88377.5442 -53030.6920 308.0126 -12290.7309 -148.6662 454911.2144 -0.2548 -2.2117 SMD 134700 -10.5271 -15.3723 4.71957 0 0 -239.206 PRESSURE: 134700 -11904.7 -96.1965 248.658 -96.1965 -11339.4 17.2018 250.03 17.6741 -13575.5 GPRESSURE: 134700 461.912 109.924 263.322 105.912 852.266 -282.143 210.693 -57.1273 -1457.55 PRESSAVG: 134700 419.302 -24.7472 29.3786 -24.7472 480.72 84.7272 33.3276 82.9726 -958.553 GPRESSAVG: 134700 420.379 -18.4393 19.4747 -24.175 477.759 78.733 37.8768 82.2012 -964.228 ENERGY: 134700 6347.7469 12131.0115 5040.8017 266.4053 -113121.9793 977.8514 0.7623 0.0000 35146.2895 -53211.1106 307.9299 -88357.4002 -53021.4695 308.6148 -12273.1773 -47.7896 454116.0425 -19.5102 -22.0299 SMD 134800 -10.3517 -14.974 4.81017 0 0 -271.028 PRESSURE: 134800 -11334.6 -3.18168 -609.675 -3.18168 -11075.6 243.39 -604.693 255.212 -12905.2 GPRESSURE: 134800 1051.68 224.942 -428.882 123.215 1121.42 -56.301 -162.754 106.609 -955.435 PRESSAVG: 134800 488.091 -26.5463 -75.7315 -26.5463 554.874 53.0488 -71.3905 59.0455 -1063.06 GPRESSAVG: 134800 486.375 -20.2175 -87.9223 -29.0355 560.297 42.0714 -67.9919 57.1576 -1065.59 ENERGY: 134800 6400.9133 12107.3511 4995.2324 273.0971 -113292.3888 1081.6348 0.6735 0.0000 35191.5642 -53241.9225 308.3266 -88433.4868 -53063.5632 308.9688 -11771.7982 405.8899 454263.1093 -6.6991 -6.3054 SMD 134900 -10.4687 -14.8384 4.95524 0 0 -321.77 PRESSURE: 134900 -12242.4 -136.795 74.9687 -136.795 -11599.1 -36.283 90.7773 -28.0198 -13510.7 GPRESSURE: 134900 -78.5322 -84.8751 203.474 -39.6944 297.889 -176.423 80.2458 -146.22 -1575.4 PRESSAVG: 134900 572.014 -19.4231 -50.1191 -19.4231 619.263 20.6021 -41.0712 30.4531 -1128.24 GPRESSAVG: 134900 571.47 -20.9317 -36.642 -25.9901 613.025 25.6737 -38.2174 29.6045 -1122.93 ENERGY: 134900 6471.8854 12146.7244 5038.5559 252.5965 -113077.2497 956.4637 1.3777 0.0000 34991.5649 -53218.0812 306.5743 -88209.6461 -53032.5076 309.0032 -12450.7340 -452.0143 455754.5497 21.0139 20.5224 SMD 135000 -10.7346 -14.8106 5.06264 0 0 -359.427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 135000 -11344.7 79.3376 -58.6158 79.3376 -10899.7 44.8234 -43.2198 53.571 -13290.6 GPRESSURE: 135000 495.873 84.5669 -40.4887 -60.2994 969.512 32.4455 -92.8022 221.822 -1144.63 PRESSAVG: 135000 531.612 24.3931 42.2968 24.3931 552.621 114.175 56.3211 121.222 -1081.29 GPRESSAVG: 135000 524.787 19.2144 45.7172 22.7227 561.852 125.565 57.7743 117.672 -1075.01 TIMING: 135000 CPU: 3076.64, 0.0228185/step Wall: 3076.64, 0.0228185/step, 37.1751 hours remaining, 175.324219 MB of memory 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 6314.5542 12306.3859 5024.3851 242.9524 -113193.8987 981.2039 1.0902 0.0000 35000.2854 -53323.0416 306.6507 -88323.3270 -53139.9200 308.0639 -11844.9803 106.9183 455442.8843 0.9812 3.8773 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 -10.8888 -15.2309 4.84213 0 0 -283.171 PRESSURE: 135100 -11240.3 -155.384 -198.364 -155.384 -11515.7 281.592 -183.692 292.633 -13305.7 GPRESSURE: 135100 933.893 -218.218 -175.483 -238.907 755.452 23.3386 81.9791 323.27 -1170.62 PRESSAVG: 135100 652.309 -23.691 -73.1569 -23.691 493.769 -20.3736 -57.9013 -9.62913 -1201.32 GPRESSAVG: 135100 660.246 -29.4087 -87.1205 -16.8851 494.26 -35.6171 -69.3668 6.90277 -1205.21 ENERGY: 135100 6308.1325 12111.9900 5066.2516 252.9607 -113343.8753 964.2604 1.3690 0.0000 35283.5584 -53355.3526 309.1326 -88638.9111 -53174.6569 308.2822 -12020.5580 172.9070 454309.1773 -18.4133 -16.9015 SMD 135200 -10.8258 -15.562 4.55933 0 0 -185.275 PRESSURE: 135200 -11574.3 -294.2 8.63938 -294.2 -11337.9 231.749 23.8745 242.359 -13396.8 GPRESSURE: 135200 694.361 -355.938 117.32 -211.99 636.791 51.8089 150.926 77.0746 -1327.63 PRESSAVG: 135200 632.784 -117.436 2.17119 -117.436 465.077 79.7565 17.2684 91.3105 -1162.45 GPRESSAVG: 135200 632.184 -113.336 1.60662 -115.792 467.671 85.753 29.053 84.6758 -1164.04 ENERGY: 135200 6318.7094 12161.7368 5072.6720 226.3079 -113361.2168 942.6592 1.9410 0.0000 35276.5402 -53360.6503 309.0711 -88637.1905 -53166.7781 308.6083 -12102.9986 1.1754 453382.4457 -21.5308 -21.3937 SMD 135300 -10.8234 -15.5835 4.33386 0 0 -107.295 PRESSURE: 135300 -11481.9 -148.666 180.967 -148.666 -11909 52.1175 190.84 59.4887 -13541 GPRESSURE: 135300 363.973 -123.929 312.383 -51.5268 294.301 -181.43 272.484 -66.4674 -1263.38 PRESSAVG: 135300 582.143 -169.911 39.6004 -169.911 622.629 71.5662 52.4652 81.1455 -1099.26 GPRESSAVG: 135300 581.4 -169.45 48.0397 -172.312 626.343 65.6234 37.3763 84.9708 -1098.47 ENERGY: 135300 6327.0150 12204.9866 5030.7769 238.5172 -113272.1612 921.7308 1.0293 0.0000 35249.1659 -53298.9395 308.8313 -88548.1055 -53113.3091 307.7631 -12310.6524 -201.7032 454480.9309 35.1692 36.4229 SMD 135400 -10.8763 -15.5743 4.58069 0 0 -193.392 PRESSURE: 135400 -11920.9 -101.832 -321.722 -101.832 -12234.5 -209.761 -308.82 -201.302 -12745.3 GPRESSURE: 135400 391.429 -18.7317 -167.525 -118.955 143.476 -43.6574 -253.25 -124.542 -796.575 PRESSAVG: 135400 526.729 -138.294 15.8477 -138.294 450.006 -17.3014 24.5534 -9.58175 -983.459 GPRESSAVG: 135400 538.026 -133.084 15.5785 -150.723 445.353 -2.00064 36.7155 -9.20982 -989.687 ENERGY: 135400 6266.2575 12201.9645 5060.4735 254.7263 -113352.3836 1027.4719 0.6670 0.0000 35171.8573 -53368.9656 308.1539 -88540.8229 -53183.0334 307.0904 -12300.2371 -87.2233 454680.0530 -2.2414 -2.1031 SMD 135500 -11.0849 -15.1777 5.08613 0 0 -369.326 PRESSURE: 135500 -11616.2 -302.144 -121.305 -302.144 -11826.6 204.062 -111.414 206.456 -13090.9 GPRESSURE: 135500 638.492 -282.544 -71.9542 -306.403 750.565 240.303 70.5178 61.2968 -1119.96 PRESSAVG: 135500 533.055 -132.108 50.0236 -132.108 472.232 113.592 63.251 120.185 -1060.27 GPRESSAVG: 135500 532.62 -144.946 57.3824 -119.596 467.861 102.57 62.6493 124.988 -1056.69 ENERGY: 135500 6290.9570 12177.8655 5026.3860 253.9889 -113156.1570 1048.1603 1.3752 0.0000 35050.8870 -53306.5373 307.0941 -88357.4243 -53119.6030 308.0150 -12177.9239 89.6986 456143.4964 -18.3262 -18.7358 SMD 135600 -11.1149 -15.0071 5.10145 0 0 -374.996 PRESSURE: 135600 -11446.4 -14.0016 -84.1661 -14.0016 -11891.5 205.483 -66.2053 212.98 -13634.4 GPRESSURE: 135600 774.638 -146.721 -18.8831 -222.213 505.591 62.7457 -11.2983 116.395 -1358.7 PRESSAVG: 135600 597.273 -91.2867 75.8019 -91.2867 545.409 103.555 88.5913 107.212 -1064.52 GPRESSAVG: 135600 589.638 -83.7771 73.9596 -101.765 544.346 109.48 90.4534 97.6256 -1059.1 ENERGY: 135600 6308.0962 12090.1068 4983.6067 243.9826 -113157.9526 1049.0154 1.5834 0.0000 35185.0258 -53296.5357 308.2693 -88481.5614 -53101.5892 307.8141 -12324.1336 -26.1562 455489.0036 26.0541 24.9603 SMD 135700 -10.8475 -15.0996 4.88635 0 0 -300.618 PRESSURE: 135700 -11423.8 -106.558 214.202 -106.558 -11767.4 -80.6811 237.162 -80.8666 -13701 GPRESSURE: 135700 816.252 -104.838 268.61 -164.159 396.077 -36.8855 170.767 -197.423 -1591.18 PRESSAVG: 135700 631.365 -30.1875 34.936 -30.1875 560.208 166.886 56.3549 169.015 -1224.99 GPRESSAVG: 135700 632.628 -25.9372 28.197 -22.0306 555.024 158.842 45.6185 177.065 -1231.62 ENERGY: 135700 6199.8015 12153.3783 5035.6339 262.1505 -113238.9180 1140.8447 2.1743 0.0000 35138.0895 -53306.8453 307.8581 -88444.9348 -53113.1196 308.1284 -12297.4109 -126.2847 455112.2271 -11.1379 -14.6560 SMD 135800 -10.9365 -15.272 4.84621 0 0 -287.022 PRESSURE: 135800 -12061.4 144.597 121.791 144.597 -11413.6 -211.381 135.432 -225.518 -13401.7 GPRESSURE: 135800 624.452 -21.1989 -60.1703 -139.504 754.835 19.3341 154.411 -159.979 -1046.59 PRESSAVG: 135800 640.483 -45.6013 62.8253 -45.6013 529.134 207.418 80.6647 200.639 -1166.67 GPRESSAVG: 135800 638.58 -49.954 63.2324 -44.3862 526.833 208.64 81.865 203.225 -1166.78 ENERGY: 135800 6269.3014 12222.9095 5064.7133 256.4384 -113294.8366 1230.3442 1.7149 0.0000 35018.2452 -53231.1697 306.8081 -88249.4149 -53047.1618 307.8245 -12292.2619 110.8977 455380.9016 0.9811 -0.4572 SMD 135900 -11.0924 -15.6015 4.93229 0 0 -317.272 PRESSURE: 135900 -11566.1 91.4632 40.754 91.4632 -11817 156.121 49.4953 139.509 -13978.8 GPRESSURE: 135900 680.598 -35.7825 -136.589 -15.862 191.353 77.9396 18.8357 195.016 -1574.23 PRESSAVG: 135900 596.53 -29.1826 53.1544 -29.1826 591.638 66.889 64.5898 52.6105 -1179.51 GPRESSAVG: 135900 590.333 -31.3031 44.4715 -35.6959 599.809 74.6798 70.8014 43.1061 -1173.34 ENERGY: 135900 6298.4006 12172.3464 4961.6941 239.5291 -113182.0650 975.8763 1.3183 0.0000 35320.1142 -53212.7860 309.4529 -88532.9002 -53027.0027 308.9213 -12453.9978 -234.0925 455988.2159 2.8847 5.6002 SMD 136000 -10.8589 -15.308 4.41724 0 0 -138.692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 136000 -11346 -192.978 -107.049 -192.978 -10953.8 128.334 -96.2193 114.575 -13474.8 GPRESSURE: 136000 379.951 -203.968 -59.3644 54.847 768.772 116.681 -249.418 -14.6566 -1374.5 PRESSAVG: 136000 540.28 -92.2301 140.339 -92.2301 707.475 111.252 149.747 95.9048 -1245.11 GPRESSAVG: 136000 546.165 -95.0411 150.437 -88.6001 702.252 106.155 148.18 95.8655 -1254.65 TIMING: 136000 CPU: 3099.45, 0.0228133/step Wall: 3099.45, 0.0228133/step, 37.1603 hours remaining, 175.324219 MB of memory 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 6391.3630 12180.2077 5033.1836 258.3075 -113054.4713 996.8276 0.8997 0.0000 35041.9196 -53151.7626 307.0155 -88193.6823 -52970.1144 307.6688 -11924.8934 -75.2584 455830.5260 0.8821 -2.0789 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 -11.2766 -15.8174 4.62068 0 0 -209.715 PRESSURE: 136100 -11625.1 -176.62 110.861 -176.62 -11401.7 293.218 122.519 284.094 -13408.4 GPRESSURE: 136100 283.047 -102.335 -78.5815 -247.734 549.127 338.172 -3.71143 283.198 -1410.45 PRESSAVG: 136100 608.87 -94.1425 31.811 -94.1425 623.403 37.6562 41.2436 29.3928 -1199.51 GPRESSAVG: 136100 609.884 -86.8546 28.5761 -94.9177 628.504 31.0746 45.4771 33.6221 -1196.45 ENERGY: 136100 6338.7943 12140.1814 5025.8756 236.5372 -112936.2759 993.7664 0.8789 0.0000 34976.4352 -53223.8070 306.4418 -88200.2422 -53038.4287 307.3058 -12145.0349 -192.7589 456354.6900 10.9209 13.9796 SMD 136200 -11.1001 -15.2753 4.75111 0 0 -255.373 PRESSURE: 136200 -11263.3 -69.8173 215.822 -69.8173 -11557.8 110.085 224.34 106.721 -13742.1 GPRESSURE: 136200 671.917 -49.4926 201.309 -35.6528 926.438 201.104 -56.6 159.117 -1420.66 PRESSAVG: 136200 539.526 -82.5656 153.759 -82.5656 658.169 146.5 163.285 141.793 -1193.06 GPRESSAVG: 136200 545.942 -92.2683 158.813 -72.7047 661.629 152.382 159.912 147.317 -1180.2 ENERGY: 136200 6343.3555 12238.7799 5071.2891 249.6311 -113686.5816 1333.4101 1.2533 0.0000 35319.2292 -53129.6334 309.4451 -88448.8626 -52944.4401 308.9074 -12187.7225 59.2314 455241.8783 1.5442 9.1245 LDB: ============= START OF LOAD BALANCING ============== 3112.67 LDB: ============== END OF LOAD BALANCING =============== 3112.67 SMD 136300 -11.0877 -15.1503 5.10583 0 0 -378.949 PRESSURE: 136300 -11179.1 -362.482 374.453 -362.482 -10787.6 504.364 384.618 504.969 -13667.3 GPRESSURE: 136300 1015.09 -217.365 200.267 -168.32 1296.33 261.899 254.299 372.424 -1225.34 PRESSAVG: 136300 620.452 -95.4557 212.786 -95.4557 646.92 227.956 221.637 225.66 -1186.44 GPRESSAVG: 136300 621.341 -85.4942 210.218 -109.288 639.126 225.889 217.17 207.526 -1189.77 ENERGY: 136300 6404.2294 12137.9881 5028.9580 259.6366 -113379.0671 1345.0420 1.1724 0.0000 35038.5635 -53163.4770 306.9861 -88202.0405 -52980.4205 308.6338 -11878.0107 362.0255 455788.1016 26.9754 23.5668 LDB: ============= START OF LOAD BALANCING ============== 3114.95 LDB: TIME 3114.95 LOAD: AVG 1.55936 MAX 1.62155 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28025 LDB: TIME 3114.95 LOAD: AVG 1.55936 MAX 1.62155 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28025 LDB: ============== END OF LOAD BALANCING =============== 3114.95 SMD 136400 -10.798 -14.9136 5.11199 0 0 -381.438 PRESSURE: 136400 -12158.4 -250.12 290.063 -250.12 -11447.8 267.3 298.547 270.154 -14128.4 GPRESSURE: 136400 278.775 -286.41 208.169 -104.433 631.92 286.997 172.863 253.912 -1681.54 PRESSAVG: 136400 553.355 -144.727 267.864 -144.727 649.819 197.419 278.183 200.788 -1245.27 GPRESSAVG: 136400 557.228 -152.281 263.725 -140.74 651.274 197.149 279.339 216.606 -1257.02 ENERGY: 136400 6307.5905 12386.1197 4954.8869 242.7018 -113169.3239 1069.8736 0.7766 0.0000 35069.7364 -53137.6384 307.2592 -88207.3748 -52949.2846 308.2455 -12578.1793 -256.9492 457077.1649 -14.0331 -16.1718 SMD 136500 -10.6272 -14.9749 5.11313 0 0 -382.18 PRESSURE: 136500 -12110.3 19.9771 171.753 19.9771 -11585.1 365.885 182.466 368.061 -13944.8 GPRESSURE: 136500 575.943 290.598 278.903 29.2655 584.562 402.981 131.716 432.542 -1669.16 PRESSAVG: 136500 536.962 -125.091 164.215 -125.091 705.903 122.311 173.19 127.099 -1292.83 GPRESSAVG: 136500 533.521 -122.402 169.665 -122.116 709.833 128.871 170.22 124.991 -1288.63 ENERGY: 136500 6309.9960 12292.1300 5025.3650 252.3750 -113331.5982 1142.8096 1.3148 0.0000 35147.0466 -53160.5611 307.9366 -88307.6077 -52975.3411 308.0886 -12546.7201 -169.5511 455951.8452 -16.6539 -15.0929 SMD 136600 -10.6877 -14.9735 4.83365 0 0 -285.437 PRESSURE: 136600 -11941.9 -502.815 -7.325 -502.815 -11712 6.21557 3.20691 13.8455 -13485.7 GPRESSURE: 136600 589.144 -221.11 3.20769 -255.026 635.867 58.4066 160.049 -21.2687 -1232.1 PRESSAVG: 136600 572.571 -24.5451 97.4414 -24.5451 602.204 -34.9414 110.613 -28.1566 -1180.01 GPRESSAVG: 136600 559.789 -23.4023 103.924 -27.2692 589.88 -28.191 111.875 -36.3593 -1177.31 ENERGY: 136600 6373.2235 12173.7479 5016.4993 260.2369 -113288.9733 1212.2957 1.7786 0.0000 35177.1092 -53074.0822 308.2000 -88251.1914 -52890.1984 308.8587 -12379.8477 -2.3636 455280.0814 -1.7451 -9.2144 SMD 136700 -10.9941 -14.8806 4.93266 0 0 -320.179 PRESSURE: 136700 -11833.1 -339.289 63.229 -339.289 -12192.2 -239.353 71.4207 -228.397 -13351.4 GPRESSURE: 136700 334.17 -287.95 89.6999 -270.278 335.721 -184.227 255.111 151.069 -1177.41 PRESSAVG: 136700 614.829 -67.2057 215.181 -67.2057 449.904 78.751 226.022 87.0561 -1077.15 GPRESSAVG: 136700 621.706 -57.6348 207.138 -64.3631 450.623 71.7327 237.603 89.1681 -1084.78 ENERGY: 136700 6249.7543 12259.5714 5023.0250 250.2578 -113288.5374 1034.1809 0.7257 0.0000 35418.9835 -53052.0389 310.3191 -88471.0224 -52861.2613 309.4643 -12458.8921 -169.1727 456274.5636 -4.1387 -4.1506 SMD 136800 -10.905 -15.0231 4.80437 0 0 -275.959 PRESSURE: 136800 -10791.1 -121.653 243.951 -121.653 -11493.2 88.9228 250.374 94.2369 -13306.9 GPRESSURE: 136800 1048.07 25.5508 168.605 -149.012 735.281 -11.7935 180.229 364.367 -1073.08 PRESSAVG: 136800 715.562 -100.937 183.632 -100.937 465.046 80.1456 191.647 88.7661 -1165 GPRESSAVG: 136800 712.572 -110.385 180.723 -118.014 476.045 70.0524 181.768 88.6115 -1156.33 ENERGY: 136800 6218.3957 12265.3919 5042.4636 243.0793 -113492.7760 1268.6938 0.2922 0.0000 35419.0927 -53035.3667 310.3201 -88454.4594 -52843.2758 309.2917 -11863.7642 236.7575 455480.5593 5.2028 10.7628 SMD 136900 -11.189 -15.1688 5.03039 0 0 -354.827 PRESSURE: 136900 -11292.5 -305.648 400.881 -305.648 -11585.8 355.245 411.904 354.926 -13654.4 GPRESSURE: 136900 710.791 -180.164 394.454 -278.367 503.337 96.0647 400.93 215.908 -1555.06 PRESSAVG: 136900 738.796 -17.7868 261.027 -17.7868 481.531 59.6722 270.226 63.8923 -1170.67 GPRESSAVG: 136900 732.714 -17.6573 266.902 3.21855 482.666 59.8147 271.526 76.0488 -1176.06 ENERGY: 136900 6408.8194 12210.4698 5085.5466 266.9058 -113225.1406 1099.0306 0.5840 0.0000 35133.2640 -53020.5205 307.8158 -88153.7844 -52841.4546 308.7437 -12177.5583 -113.6435 455721.5716 16.5527 13.1057 SMD 137000 -11.0412 -15.2719 5.09283 0 0 -376.864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 137000 -11209.4 -50.4556 459.825 -50.4556 -12153.6 28.9118 471.116 34.3977 -12978.1 GPRESSURE: 137000 921.247 -285.56 421.217 -216.154 237.585 133.499 383.429 12.0343 -945.978 PRESSAVG: 137000 695.638 -2.69325 217.747 -2.69325 473.141 81.6167 229.094 83.3894 -1260.11 GPRESSAVG: 137000 699.641 -1.29813 211.613 -2.95467 468.699 88.2535 236.552 75.4441 -1261.19 TIMING: 137000 CPU: 3122.21, 0.0227634/step Wall: 3122.21, 0.0227634/step, 37.0728 hours remaining, 175.324219 MB of memory 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 6394.7921 12193.2687 5049.5279 248.5950 -113200.9647 1050.5860 0.4054 0.0000 35267.1217 -52996.6680 308.9886 -88263.7896 -52813.2194 308.6991 -12113.7127 70.9510 457026.3342 -30.4451 -30.9491 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 -10.523 -15.0685 4.70778 0 0 -243.446 PRESSURE: 137100 -11521 394.96 166.363 394.96 -11420.4 276.802 187.528 279.904 -13092.7 GPRESSURE: 137100 341.872 165.706 84.8003 439.104 740.2 279.821 179.381 350.946 -1066.23 PRESSAVG: 137100 790.97 0.908497 155.055 0.908497 485.548 81.1479 172.104 86.6211 -1124.05 GPRESSAVG: 137100 790.612 -1.42213 166.34 7.5022 483.747 72.8595 154.905 87.7056 -1114 ENERGY: 137100 6365.6734 12168.5706 5025.8601 269.1538 -113080.6562 1160.6929 1.3792 0.0000 35097.7914 -52991.5348 307.5050 -88089.3262 -52798.7076 308.4971 -12011.3845 5.2799 457385.5996 50.8231 53.4540 SMD 137200 -10.4065 -14.9805 4.56993 0 0 -195.905 PRESSURE: 137200 -11396.1 119.111 448.859 119.111 -12190.2 70.9306 468.185 77.1069 -13529.1 GPRESSURE: 137200 618.446 82.0697 478.454 65.489 42.571 32.5616 198.849 251.362 -1492.32 PRESSAVG: 137200 645.264 68.3641 221.712 68.3641 517.089 135.662 241.032 140.454 -1305.97 GPRESSAVG: 137200 655.303 65.1823 210.983 59.839 521.497 147.681 255.617 142.74 -1315.09 ENERGY: 137200 6305.2961 12226.4254 4982.9164 250.0259 -113272.8552 1243.1035 1.3663 0.0000 35281.1605 -52982.5612 309.1116 -88263.7216 -52793.7091 308.4305 -12371.7919 -277.1004 456759.7981 -47.8713 -46.0974 SMD 137300 -10.4006 -14.854 4.86034 0 0 -297.142 PRESSURE: 137300 -11301.2 180.718 321.148 180.718 -11521.9 516.478 338.664 537.309 -12975.1 GPRESSURE: 137300 1031.72 98.8322 157.819 51.0681 754.545 321.956 91.9189 373.656 -712.997 PRESSAVG: 137300 649.838 -0.0395499 170.496 -0.03955 492.522 137.804 190.246 153.988 -1179.08 GPRESSAVG: 137300 649.424 -0.460986 175.954 -4.35711 486.397 136.919 179.477 151.998 -1178.39 ENERGY: 137300 6329.0084 12282.3005 5102.0941 225.8219 -113524.1251 1319.9466 1.5994 0.0000 35249.5440 -53013.8102 308.8346 -88263.3542 -52835.1650 309.2623 -11932.7244 357.7562 456479.6477 -12.2399 -14.1885 SMD 137400 -10.3166 -14.826 5.01929 0 0 -352.707 PRESSURE: 137400 -11435.9 -69.2263 361.051 -69.2263 -11606.6 90.8861 377.651 105.427 -12552.8 GPRESSURE: 137400 711.583 15.9559 334.77 -140.399 663.868 131.714 254.435 181.942 -384.221 PRESSAVG: 137400 643.785 6.27363 198.594 6.27363 448.568 141.929 214.075 161.651 -1189.44 GPRESSAVG: 137400 644.567 20.0569 200.418 4.19369 446.435 137.371 223.631 151.32 -1190.54 ENERGY: 137400 6316.6382 12271.8711 5071.9867 244.2965 -113335.0049 1221.8401 1.1869 0.0000 35124.8095 -53082.3758 307.7417 -88207.1853 -52894.7856 309.1082 -11865.0870 330.4101 455618.1796 -32.3625 -33.1786 SMD 137500 -10.614 -14.7436 4.92329 0 0 -319.706 PRESSURE: 137500 -11378.9 168.711 -50.6031 168.711 -12192.2 126.429 -39.4223 140.072 -13346.6 GPRESSURE: 137500 629.708 149.452 86.1428 60.191 152.673 101.086 -130.199 113.108 -1287.76 PRESSAVG: 137500 729.634 46.4876 145.008 46.4876 581.001 97.8638 159.753 113.905 -1236.77 GPRESSAVG: 137500 715.19 34.6426 141.01 54.9432 582.043 99.9469 164.193 127.44 -1229.79 ENERGY: 137500 6303.8817 12293.6763 5077.9812 253.7682 -113261.8752 1008.4667 0.6559 0.0000 35250.2135 -53073.2316 308.8404 -88323.4451 -52883.5107 308.6702 -12305.9131 -168.4595 456113.7823 24.6228 22.4809 SMD 137600 -10.7164 -14.8455 4.90688 0 0 -314.352 PRESSURE: 137600 -10847.7 44.7607 240.908 44.7607 -11876.2 5.29537 252.243 18.3353 -13263.2 GPRESSURE: 137600 875.578 -16.0084 84.0325 29.291 258.296 -18.7027 100.472 37.2491 -1129.18 PRESSAVG: 137600 738.438 -86.9257 87.2261 -86.9257 501.486 134.82 97.3813 147.95 -1267.48 GPRESSAVG: 137600 750.486 -89.8279 88.1336 -94.933 502.894 126.47 92.3274 147.203 -1272.7 ENERGY: 137600 6335.2334 12305.0717 5032.2270 236.8227 -113163.0172 941.5401 0.6189 0.0000 35297.3873 -53014.1160 309.2538 -88311.5033 -52827.3592 309.3724 -11995.6700 1.5632 457001.1025 -9.1845 -6.4415 SMD 137700 -10.6495 -14.9457 5.18405 0 0 -410.985 PRESSURE: 137700 -11607.2 243.381 324.447 243.381 -11728.7 -25.2931 335.853 -9.84171 -13681.3 GPRESSURE: 137700 333.026 117.437 308.74 169.961 381.563 27.8341 295.497 101.743 -1603.9 PRESSAVG: 137700 726.644 -83.1559 164.464 -83.1559 494.263 31.2387 174.405 40.2819 -1192.6 GPRESSAVG: 137700 723.3 -79.8368 158.134 -81.006 492.886 48.9507 169.866 33.3292 -1190.79 ENERGY: 137700 6437.1170 12331.8237 5084.8686 235.1860 -113352.4949 1267.1992 1.2043 0.0000 34953.7809 -53041.3152 306.2433 -87995.0961 -52863.9120 308.7723 -12339.0523 -296.4369 457387.1870 9.4360 8.4665 SMD 137800 -10.9322 -15.067 4.9083 0 0 -315.538 PRESSURE: 137800 -11538.8 278.627 -219.798 278.627 -11636.3 -280.412 -208.959 -270.766 -13535.1 GPRESSURE: 137800 650.76 191.158 101.262 42.6951 580.288 -168.249 -35.5983 -120.501 -1466.92 PRESSAVG: 137800 640.139 8.57236 160.46 8.57236 618.745 1.54646 172.084 14.7321 -1293.58 GPRESSAVG: 137800 637.501 11.496 173.17 13.6272 628.864 -3.79523 165.441 27.0227 -1294.04 ENERGY: 137800 6469.5262 12265.0429 5070.4912 252.7205 -113564.9714 1337.9287 1.5532 0.0000 34998.8332 -53168.8755 306.6380 -88167.7088 -52994.5892 308.4311 -12236.7165 -78.6232 456007.3585 -11.5664 -9.2239 SMD 137900 -11.0444 -15.2731 4.87231 0 0 -303.385 PRESSURE: 137900 -11824.8 -125.518 21.3186 -125.518 -11627.3 36.9775 26.7225 64.7202 -13264.8 GPRESSURE: 137900 415.129 -105.17 -57.5135 -251.451 402.681 223.42 -54.7284 76.6453 -1206.84 PRESSAVG: 137900 680.642 -96.4664 125.72 -96.4664 651.617 18.1814 134.031 38.1472 -1200.07 GPRESSAVG: 137900 687.532 -101.648 111.624 -100.481 644.461 13.8954 143.734 27.3922 -1197.92 ENERGY: 137900 6354.9313 12223.7990 5084.6501 247.3016 -113289.2577 1066.4547 2.0897 0.0000 35218.1476 -53091.8837 308.5595 -88310.0313 -52904.0511 308.7207 -12238.9810 -129.6766 456729.1190 44.0631 44.6908 SMD 138000 -10.8085 -15.2715 5.15863 0 0 -403.197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 138000 -10699.6 10.0094 142.671 10.0094 -10959.9 14.8806 149.846 45.9653 -12930.5 GPRESSURE: 138000 1180.02 -27.6955 46.6861 -78.5416 1115.05 173.301 22.8697 105.153 -1035.82 PRESSAVG: 138000 703.771 -81.6575 167.005 -81.6575 497.256 61.4304 172.738 88.5408 -1210.23 GPRESSAVG: 138000 700.088 -67.7328 174.629 -83.4864 499.36 60.9376 162.498 83.2979 -1219.4 TIMING: 138000 CPU: 3144.91, 0.0226936/step Wall: 3144.91, 0.0226936/step, 36.9527 hours remaining, 175.324219 MB of memory 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 6254.7639 12357.2190 4947.1801 240.9962 -113199.2989 1173.6001 2.5121 0.0000 35155.6890 -53067.3385 308.0123 -88223.0275 -52880.2227 309.1207 -11530.0267 419.7493 457005.7878 -3.0665 -6.6491 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 -10.7777 -15.1363 5.25539 0 0 -437.158 PRESSURE: 138100 -11375.9 239.839 104.334 239.839 -12029.7 332.586 109.32 362.007 -13689.9 GPRESSURE: 138100 442.707 74.2192 -32.7989 99.645 274.827 322.695 49.795 350.564 -1741.38 PRESSAVG: 138100 733.394 -83.7466 115.493 -83.7466 400.649 36.6776 122.476 66.7709 -1112.37 GPRESSAVG: 138100 726.752 -92.1376 116.612 -80.0876 400.996 34.647 133.061 84.3306 -1108.02 ENERGY: 138100 6395.4997 12254.0585 5053.9715 241.4610 -112818.8329 803.9669 2.5092 0.0000 34948.0588 -53119.3072 306.1932 -88067.3660 -52940.6464 308.3810 -12365.1839 -341.2826 458608.0912 7.2259 6.5767 SMD 138200 -10.7886 -15.4042 5.08493 0 0 -378.289 PRESSURE: 138200 -11149.2 171.33 -57.5379 171.33 -11959.7 -77.7188 -54.2397 -50.9157 -13353.4 GPRESSURE: 138200 581.038 8.12761 -41.6536 58.8315 350.39 -178.86 150.982 -36.9155 -1225.76 PRESSAVG: 138200 752.89 -63.6872 185.632 -63.6872 423.327 43.9595 189.797 74.7088 -1264.44 GPRESSAVG: 138200 749.117 -68.4044 189.863 -55.6969 427.697 45.0681 194.823 74.3959 -1259.91 ENERGY: 138200 6337.9823 12396.5032 5044.3814 233.3649 -113388.1477 1072.0878 1.8992 0.0000 35216.6403 -53085.2887 308.5463 -88301.9290 -52898.4100 308.0054 -12154.0864 -98.1106 458334.6902 -29.4069 -27.6974 SMD 138300 -11.0599 -15.4274 5.13217 0 0 -395.048 PRESSURE: 138300 -10991.4 139.861 258.852 139.861 -11867.4 -169.234 270.927 -137.399 -12909.6 GPRESSURE: 138300 907.509 6.2508 118.255 -7.72593 536.571 -92.8851 166.131 -16.7122 -964.611 PRESSAVG: 138300 657.376 23.7923 48.1311 23.7923 514.185 -2.27489 56.9361 24.9179 -1163.37 GPRESSAVG: 138300 666.899 22.4669 45.512 22.8277 505.644 -4.6925 59.2492 13.7178 -1164.94 ENERGY: 138300 6289.7072 12297.9604 5026.1221 254.8223 -113265.4188 1205.4776 1.7479 0.0000 35102.9348 -53086.6466 307.5501 -88189.5813 -52900.5333 308.9790 -11922.8165 159.8232 457827.9944 2.7315 2.5333 SMD 138400 -10.9543 -15.1775 5.09277 0 0 -381.706 PRESSURE: 138400 -11147.4 -143.621 -127.784 -143.621 -11511.9 -149.679 -124.129 -127.228 -13207.5 GPRESSURE: 138400 1011.47 -38.9922 48.7624 -179.135 580.371 -71.5716 -141.06 -57.2035 -1112.45 PRESSAVG: 138400 632.909 -45.7801 109.383 -45.7801 458.161 -36.2949 117.577 -10.5691 -1110.6 GPRESSAVG: 138400 635.99 -39.1245 105.919 -57.6161 460.722 -35.0789 104.47 -9.84605 -1111.39 ENERGY: 138400 6320.9814 12145.6134 5069.3071 253.7683 -113475.1079 1318.2392 0.5666 0.0000 35287.7328 -53078.8991 309.1692 -88366.6319 -52896.5457 308.7485 -11955.5810 159.7950 456633.6989 -6.5114 -4.8934 SMD 138500 -11.1924 -15.0934 5.18224 0 0 -413.137 PRESSURE: 138500 -11053.1 -235.636 256.01 -235.636 -11261.6 -26.4317 257.284 -1.43376 -12999.1 GPRESSURE: 138500 923.432 -137.032 368.983 -110.767 629.732 17.6294 276.614 -42.9272 -1105.98 PRESSAVG: 138500 711.928 -25.7503 123.403 -25.7503 491.601 -135.441 123.418 -112.66 -1157.01 GPRESSAVG: 138500 709.307 -33.8731 124.997 -13.3231 489.242 -132.132 131.805 -113.092 -1155.89 ENERGY: 138500 6304.1097 12242.2043 5034.0168 234.3992 -113466.6293 1226.1131 0.7246 0.0000 35386.3267 -53038.7349 310.0330 -88425.0616 -52845.6344 309.2518 -11771.2470 149.0626 457079.8308 15.5062 14.2185 SMD 138600 -11.1769 -15.2548 4.87204 0 0 -305.721 PRESSURE: 138600 -11714.6 -80.6199 -63.126 -80.6199 -11853.4 -146.083 -57.1109 -115.833 -13653.7 GPRESSURE: 138600 179.444 -228.412 147.972 -123.391 407.11 -171.217 -62.1344 -82.4032 -1706.86 PRESSAVG: 138600 543.575 -144.62 165.286 -144.62 562.914 -29.1784 171.635 -0.496041 -1181.14 GPRESSAVG: 138600 543.565 -143.969 163.067 -145.025 575.68 -28.1228 165.465 -1.49115 -1190.87 ENERGY: 138600 6282.5668 12203.6408 5001.7078 243.6299 -112928.6121 989.5001 1.6705 0.0000 35203.3717 -53002.5245 308.4300 -88205.8962 -52815.3533 309.1974 -12407.2499 -373.4354 457883.7097 -24.8847 -23.8760 SMD 138700 -10.9682 -15.0261 5.06048 0 0 -371.533 PRESSURE: 138700 -11907.2 -6.57101 95.5216 -6.57101 -11646.8 -369.493 106.117 -345.448 -12860 GPRESSURE: 138700 402.258 10.5733 51.6518 129.539 614.429 -58.0891 -5.7275 -142.22 -997.347 PRESSAVG: 138700 561.423 -70.9099 -24.6891 -70.9099 528.589 -139.657 -15.9315 -112.374 -1089.25 GPRESSAVG: 138700 568.524 -74.8253 -28.1277 -81.8299 527.996 -145.449 -14.3874 -103.785 -1091.3 ENERGY: 138700 6312.0630 12107.4228 5052.8383 235.5624 -113344.7594 1066.4517 1.0784 0.0000 35517.4586 -53051.8840 311.1819 -88569.3427 -52858.6153 309.2741 -12137.9812 6.4469 456793.2299 0.2548 1.7413 SMD 138800 -10.6494 -14.7007 4.91047 0 0 -319.767 PRESSURE: 138800 -11383.9 -57.0087 -213.057 -57.0087 -11654.5 21.8763 -207.114 36.5086 -12877.5 GPRESSURE: 138800 731.603 188.729 -180.387 204.087 724.058 151.67 -140.011 101.822 -793.627 PRESSAVG: 138800 620.961 -77.7743 36.4495 -77.7743 576.803 -29.988 42.6328 -9.43076 -1199.24 GPRESSAVG: 138800 616.858 -67.3664 32.8053 -75.8649 564.139 -29.098 46.3528 -14.7522 -1181.38 ENERGY: 138800 6333.3533 12398.4626 5002.8099 239.6695 -113221.1731 1172.3126 0.7832 0.0000 35016.6735 -53057.1084 306.7943 -88073.7819 -52869.9311 309.2700 -11971.9720 220.6784 456437.2927 -0.4917 -0.1274 SMD 138900 -10.417 -14.9 4.7122 0 0 -251.235 PRESSURE: 138900 -11851.2 -223.345 -468.15 -223.345 -11855.4 -162.825 -461.602 -154.829 -13581.2 GPRESSURE: 138900 599.671 -179.852 -294.396 -120.113 594.72 22.4775 -233.735 -41.7987 -1141.8 PRESSAVG: 138900 613.64 -51.7634 -90.9298 -51.7634 529.368 -32.6185 -84.9125 -20.6117 -1168.5 GPRESSAVG: 138900 617.479 -56.794 -76.5774 -44.9222 534.31 -25.6139 -86.2303 -19.423 -1173.18 ENERGY: 138900 6392.1217 12207.6229 5026.7716 244.5946 -113489.0920 1322.3424 1.7586 0.0000 35209.2765 -53084.6036 308.4818 -88293.8802 -52901.5654 308.7832 -12429.2938 17.5312 456856.1849 -8.4957 -7.1314 SMD 139000 -11.0006 -15.106 4.89076 0 0 -313.615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 139000 -11332.6 111.913 -493.904 111.913 -11607.4 -212.566 -485.203 -199.494 -13379.6 GPRESSURE: 139000 536.105 22.3035 -37.036 43.8157 574.193 -89.0808 -204.552 -34.7 -1429.2 PRESSAVG: 139000 555.205 -46.8886 -82.3053 -46.8886 711.389 -10.8711 -74.6498 -1.09641 -1261.01 GPRESSAVG: 139000 543.914 -49.0301 -93.3598 -56.5371 712.835 -8.74258 -68.1219 -16.0571 -1273.42 TIMING: 139000 CPU: 3167.72, 0.0228125/step Wall: 3167.72, 0.0228125/step, 37.14 hours remaining, 175.324219 MB of memory 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 6454.3876 12192.1135 5032.6042 240.3371 -113209.3100 1331.6599 1.2837 0.0000 34816.6648 -53140.2592 305.0420 -87956.9240 -52962.5485 308.4700 -12106.5454 -106.3013 457063.3379 1.8622 -5.5580 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 -10.5503 -15.0851 4.53604 0 0 -190.733 PRESSURE: 139100 -11578.8 -212.672 60.6075 -212.672 -12004.5 -373.382 61.7787 -364.499 -12751.9 GPRESSURE: 139100 269.742 -107.267 81.2427 -201.982 100.24 -199.543 113.062 -82.6598 -1180.84 PRESSAVG: 139100 592.961 -40.941 -89.5806 -40.941 531.198 -69.4315 -84.6978 -55.0657 -1081.39 GPRESSAVG: 139100 595.209 -38.4121 -91.9821 -25.7889 520.226 -75.9391 -85.1489 -36.3796 -1074.53 ENERGY: 139100 6450.1928 12191.5407 4980.7454 255.1053 -112978.9769 978.6223 0.7903 0.0000 34955.7850 -53166.1951 306.2608 -88121.9801 -52989.2309 307.9963 -12111.7123 -270.2863 458037.6627 14.2564 13.6356 SMD 139200 -10.8633 -15.2798 4.84661 0 0 -298.971 PRESSURE: 139200 -11220.2 -1.75417 -272.888 -1.75417 -11836.5 -554.939 -273.055 -552.927 -12937 GPRESSURE: 139200 736.358 -161.892 -228.672 -41.4696 222.3 -317.043 -162.258 -236.61 -1332.21 PRESSAVG: 139200 680.709 -26.7694 -49.676 -26.7694 355.435 -15.8529 -49.7781 -11.5773 -1122.13 GPRESSAVG: 139200 682.512 -20.6668 -41.6769 -36.9982 369.239 -17.3748 -59.1427 -6.72987 -1125.27 ENERGY: 139200 6492.1787 12214.4026 4993.7841 257.7706 -113328.4317 1119.2059 1.4577 0.0000 35092.6564 -53156.9757 307.4600 -88249.6321 -52977.4422 308.1583 -11997.8819 -124.5179 457229.6952 -28.6625 -24.5060 SMD 139300 -10.7738 -14.8783 4.79504 0 0 -281.403 PRESSURE: 139300 -11417.7 -179.077 -21.3821 -179.077 -11562.8 127.387 -19.3622 143.628 -13123.5 GPRESSURE: 139300 787.61 -38.4757 51.0523 -200.983 647.594 108.097 74.5377 102.313 -1119.43 PRESSAVG: 139300 638.104 30.3587 33.0676 30.3587 586.782 -83.8912 33.7661 -75.4033 -1318.02 GPRESSAVG: 139300 644.108 33.3994 32.7299 33.8151 585.656 -85.8961 38.6194 -84.159 -1309.26 ENERGY: 139300 6344.8642 12194.9406 5073.0760 222.2391 -113569.3192 1288.0942 0.6748 0.0000 35299.7638 -53145.6665 309.2746 -88445.4303 -52954.3604 309.2826 -12034.6739 105.2587 456817.6026 -31.0459 -26.4994 SMD 139400 -10.7462 -15.4005 4.76175 0 0 -270.188 PRESSURE: 139400 -12064.6 -211.956 54.5941 -211.956 -12180.6 -10.3483 58.6219 -5.24509 -13216 GPRESSURE: 139400 325.163 -89.8376 -6.60617 -200.369 89.4703 185.628 46.428 240.596 -1289.95 PRESSAVG: 139400 598.956 28.1143 -20.4051 28.1143 514.946 -116.878 -14.934 -107.762 -1101.57 GPRESSAVG: 139400 596.761 18.8987 -18.459 28.7554 510.703 -116.096 -16.4021 -106.255 -1100.5 ENERGY: 139400 6481.5854 12190.7339 4952.8569 259.7474 -113337.4978 1247.8459 0.2834 0.0000 35062.0114 -53142.4335 307.1915 -88204.4449 -52960.6447 308.7234 -12487.0755 -291.7713 458210.9611 4.1107 2.3218 SMD 139500 -11.2597 -14.9725 5.06026 0 0 -374.235 PRESSURE: 139500 -11464.3 -175.164 12.551 -175.164 -11530.3 -623.071 9.81485 -616.096 -13363.6 GPRESSURE: 139500 717.262 -85.4437 -92.607 -131.508 670.875 -341.075 -54.9571 -295.213 -1204.2 PRESSAVG: 139500 547.685 3.28872 47.252 3.28872 471.101 -16.0959 46.8663 -9.96258 -1114.2 GPRESSAVG: 139500 541.767 12.2416 44.3092 -8.53293 476.165 -5.66525 54.4908 -14.32 -1112.25 ENERGY: 139500 6407.6085 12252.6441 4952.2218 261.5670 -113308.8971 1286.7042 0.4803 0.0000 34980.6753 -53166.9959 306.4789 -88147.6712 -52986.8345 307.7577 -12119.4225 61.3138 457455.5465 -31.8049 -31.4392 SMD 139600 -11.0727 -15.0534 5.13212 0 0 -399.546 PRESSURE: 139600 -11872.3 -128.757 352.443 -128.757 -11461 33.8229 343.787 51.4928 -12999 GPRESSURE: 139600 499.628 82.5188 136.829 353.151 724.51 -149.393 234.666 21.2028 -715.656 PRESSAVG: 139600 632.248 79.502 -92.9968 79.502 541.508 -13.4871 -99.1413 -2.45577 -1088.93 GPRESSAVG: 139600 637.343 75.0584 -91.6592 81.6871 536.591 -23.3592 -117.081 7.90856 -1093.64 ENERGY: 139600 6397.8369 12154.7346 4980.8153 239.2179 -113717.8531 1590.3277 1.0166 0.0000 35223.0259 -53130.8782 308.6022 -88353.9041 -52946.7310 308.3403 -12110.7542 169.4942 457084.2499 28.2768 26.7639 SMD 139700 -10.6026 -15.1251 5.10738 0 0 -391.298 PRESSURE: 139700 -11437.2 -499.951 55.0067 -499.951 -11183.9 200.937 52.6598 211.999 -12993.1 GPRESSURE: 139700 883.359 -123.392 174.849 -290.62 899.213 -13.9755 23.9601 -84.1766 -674.3 PRESSAVG: 139700 651.03 -31.4894 51.5422 -31.4894 493.419 -41.3888 44.9822 -28.5253 -1141.57 GPRESSAVG: 139700 647.132 -24.2252 55.4585 -33.032 493.844 -39.4401 42.7663 -44.7419 -1143.55 ENERGY: 139700 6394.7180 12217.4710 5071.8382 241.9438 -113589.5165 1561.7230 0.5127 0.0000 34981.0029 -53120.3068 306.4818 -88101.3097 -52935.8147 307.9368 -11871.4038 369.4239 456734.9833 0.9600 -0.8591 SMD 139800 -10.4858 -15.19 4.95321 0 0 -338.09 PRESSURE: 139800 -11260 308.997 84.0091 308.997 -11953.4 222.991 81.3785 242.161 -12788.8 GPRESSURE: 139800 824.185 275.862 61.6103 212.994 283.66 335.325 15.9584 225.874 -780.212 PRESSAVG: 139800 587.099 -37.6281 44.7188 -37.6281 584.809 117.147 42.8429 135.125 -1193.81 GPRESSAVG: 139800 586.681 -38.0873 43.2209 -29.6733 579.354 118.992 56.9079 138.916 -1190.67 ENERGY: 139800 6296.6327 12127.3008 5035.7914 256.5200 -113394.0324 1288.1803 0.8922 0.0000 35239.6088 -53149.1061 308.7475 -88388.7150 -52961.7982 308.6973 -12000.7279 109.2111 457174.1917 -7.3014 -8.2121 SMD 139900 -10.4265 -15.2018 4.84707 0 0 -301.565 PRESSURE: 139900 -11951 41.7233 432.892 41.7233 -11260.2 271.194 432.924 288.659 -12610.2 GPRESSURE: 139900 271.488 137.498 327.294 -103.911 523.932 207.537 123.617 139.504 -847.727 PRESSAVG: 139900 593.545 78.072 120.272 78.072 631.957 79.7812 118.791 97.6355 -1176.55 GPRESSAVG: 139900 598.672 75.4361 113.342 79.953 621.643 91.5751 113.421 106.362 -1180.64 ENERGY: 139900 6284.5098 12146.4246 5054.8084 253.3825 -113120.5980 1170.7789 1.7171 0.0000 35038.4442 -53170.5325 306.9851 -88208.9767 -52977.4311 307.8653 -11940.4610 -17.4358 457653.4319 16.3186 13.2247 SMDTITLE: TS CURRENT_POSITION FORCE SMD 140000 -10.6513 -15.1149 5.15763 0 0 -409.798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 140000 -11777.1 550.938 199.401 550.938 -11299.9 5.96641 193.815 13.4582 -12934.1 GPRESSURE: 140000 718.892 324.048 138.843 329.353 564.829 193.133 77.2451 -131.35 -980.553 PRESSAVG: 140000 488.646 23.0741 118.421 23.0741 547.11 67.9559 112.53 81.4039 -1072.05 GPRESSAVG: 140000 492.575 14.2694 110.428 24.5803 560.937 64.3213 109.483 74.8493 -1073.71 TIMING: 140000 CPU: 3190.56, 0.0228407/step Wall: 3190.56, 0.0228407/step, 37.1796 hours remaining, 175.324219 MB of memory 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 6387.8348 12127.2740 4995.5251 262.9453 -113450.0002 1244.6698 1.9268 0.0000 35293.1363 -53136.6882 309.2165 -88429.8245 -52949.0119 307.9414 -12003.6965 101.0556 457645.6832 -12.0986 -6.7333 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 -10.6301 -15.4848 5.06426 0 0 -377.71 PRESSURE: 140100 -11596.5 419.893 159.331 419.893 -11687.6 -423.028 153.276 -421.272 -13695 GPRESSURE: 140100 487.883 -75.8633 132.707 226.928 579.892 -205.453 105.901 -167.827 -1408.35 PRESSAVG: 140100 411.462 125.379 144.211 125.379 584.443 6.3259 139.44 9.22644 -1058.21 GPRESSAVG: 140100 411.832 131.247 153.308 127.203 585.976 -2.87809 151.299 9.55316 -1053.23 ENERGY: 140100 6395.3488 12143.2680 5005.2088 231.1093 -113403.0618 1220.5909 2.1444 0.0000 35297.2207 -53108.1709 309.2523 -88405.3916 -52924.1083 308.6129 -12326.3754 -113.5238 456141.9449 -20.7670 -18.4735 SMD 140200 -10.9378 -15.4741 5.01203 0 0 -359.911 PRESSURE: 140200 -11600.2 128.594 87.5179 128.594 -11889.8 -699.163 88.5262 -691.576 -13320.7 GPRESSURE: 140200 520.763 -32.4881 44.7812 -39.1714 505.826 -346.657 -24.6278 -146.107 -1048.03 PRESSAVG: 140200 624.772 71.717 184.048 71.717 492.628 13.419 180.061 19.4285 -1056.37 GPRESSAVG: 140200 617.562 68.9284 185.888 72.7535 490.298 18.8797 173.901 18.435 -1056.61 ENERGY: 140200 6398.8472 12206.9955 5020.7096 242.7578 -113031.6069 1062.4045 0.8102 0.0000 34969.7879 -53129.2943 306.3835 -88099.0822 -52951.9467 308.0354 -12270.2604 -7.1466 456487.5567 20.3446 17.0839 LDB: ============= START OF LOAD BALANCING ============== 3203.76 LDB: ============== END OF LOAD BALANCING =============== 3203.76 SMD 140300 -10.9061 -15.1347 4.63996 0 0 -231.004 PRESSURE: 140300 -11524.3 -199.416 -192.932 -199.416 -11750.6 178.383 -188.136 191.787 -13024.3 GPRESSURE: 140300 679.319 28.0626 -28.7355 -85.4789 590.455 63.9837 26.4568 122.945 -1267.66 PRESSAVG: 140300 740.287 -81.2622 107.43 -81.2622 454.245 -97.2173 109.473 -87.9012 -1187.04 GPRESSAVG: 140300 738.944 -87.0862 111.619 -75.1149 454.781 -103.164 109.074 -89.3192 -1185.73 ENERGY: 140300 6450.1869 12221.7648 5066.1815 270.0509 -113221.4392 1085.3067 0.8475 0.0000 35013.7834 -53113.3175 306.7690 -88127.1009 -52933.5219 307.9941 -12099.7057 0.7035 455367.1343 2.4980 2.6633 LDB: ============= START OF LOAD BALANCING ============== 3206.04 LDB: TIME 3206.04 LOAD: AVG 1.56573 MAX 1.60752 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28841 LDB: TIME 3206.04 LOAD: AVG 1.56573 MAX 1.60752 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28841 LDB: ============== END OF LOAD BALANCING =============== 3206.04 SMD 140400 -10.5598 -15.1906 4.98127 0 0 -349.921 PRESSURE: 140400 -11501 -193.864 -225.751 -193.864 -12287.8 -257.046 -217.113 -241.62 -13262.1 GPRESSURE: 140400 641.562 -75.2152 116.481 2.70059 453.265 -275.837 42.7561 -229.001 -1189.41 PRESSAVG: 140400 660.932 -41.7755 31.5171 -41.7755 431.467 -48.7934 38.5242 -35.2887 -1085.31 GPRESSAVG: 140400 670.519 -29.0051 27.3504 -54.7598 434.737 -41.6431 41.5904 -28.4686 -1094.54 ENERGY: 140400 6413.4945 12315.2904 5026.0394 271.1342 -113506.9587 1211.2768 1.0423 0.0000 35172.5915 -53096.0897 308.1604 -88268.6812 -52905.9957 308.2630 -12350.2885 -31.5286 455799.4561 2.3637 3.5719 SMD 140500 -10.2044 -14.6627 4.61488 0 0 -222.985 PRESSURE: 140500 -11627.7 -229.16 -142.945 -229.16 -12840.4 -301.259 -129.947 -294.573 -13295.8 GPRESSURE: 140500 680.353 30.6863 29.6069 30.7765 -90.2335 -200.172 -11.645 -11.1021 -1344.94 PRESSAVG: 140500 686.328 53.7719 15.4105 53.7719 580.223 -109.808 26.8661 -98.1456 -1189.01 GPRESSAVG: 140500 679.151 46.5683 8.59061 49.9773 572.36 -111.545 29.02 -103.648 -1181.66 ENERGY: 140500 6510.1329 12342.8312 5048.1080 241.9035 -113476.1433 1158.3386 0.9709 0.0000 35104.6928 -53069.1653 307.5655 -88173.8581 -52884.4451 308.5988 -12587.9880 -251.6052 456343.2295 25.8465 23.2832 SMD 140600 -9.80945 -14.5538 4.7173 0 0 -258.914 PRESSURE: 140600 -11462.7 -500.855 -21.7162 -500.855 -11695.3 -165.477 -6.60887 -155.528 -13142.3 GPRESSURE: 140600 746.408 -141.499 93.3258 -355.902 680.606 -154.73 73.6137 35.7707 -1002.2 PRESSAVG: 140600 562.493 -84.425 29.1148 -84.425 508.212 -50.7736 44.0401 -43.3468 -1139.6 GPRESSAVG: 140600 563.609 -79.7276 34.7921 -77.9547 503.46 -55.8872 41.4423 -29.1818 -1135.87 ENERGY: 140600 6370.2720 12201.4969 5080.9798 232.7586 -113402.6610 1233.8313 1.2996 0.0000 35080.6855 -53201.3372 307.3551 -88282.0227 -53016.8268 308.0809 -12100.0976 141.6030 455133.3041 -22.9662 -22.9338 SMD 140700 -10.2381 -14.5174 5.01538 0 0 -362.813 PRESSURE: 140700 -11665.6 217.824 -135.014 217.824 -11516.8 102.825 -130.537 124.836 -13367.7 GPRESSURE: 140700 462.483 28.5521 36.3543 60.176 720.091 62.0675 107.266 25.9828 -1384.27 PRESSAVG: 140700 607.968 5.8003 66.754 5.8003 570.902 59.8978 76.6877 74.3628 -1147 GPRESSAVG: 140700 602.209 5.47916 57.7404 1.30423 576.222 62.26 79.2328 55.4477 -1145.45 ENERGY: 140700 6405.4010 12266.6957 4979.9725 256.9799 -113529.9266 1236.1654 1.0595 0.0000 35175.3624 -53208.2902 308.1846 -88383.6526 -53024.2938 308.2832 -12183.3816 -67.2314 455292.3741 10.6225 10.9947 SMD 140800 -9.99057 -14.9572 5.21471 0 0 -432.405 PRESSURE: 140800 -11836.6 -152.534 238.443 -152.534 -11434.6 208.699 238.156 228.301 -13236.4 GPRESSURE: 140800 392.484 -104.495 147.526 -104.761 694.811 -22.9393 99.2157 107.91 -1437.25 PRESSAVG: 140800 657.422 -34.6295 106.454 -34.6295 481.772 42.0025 107.173 64.7174 -1139.57 GPRESSAVG: 140800 662.447 -38.2399 116.82 -42.5621 484.05 41.7677 98.5266 74.0059 -1144.39 ENERGY: 140800 6423.1699 12170.5995 5019.5152 245.8048 -113443.2518 1211.8721 0.6097 0.0000 35136.1171 -53235.5635 307.8408 -88371.6806 -53051.4105 308.6182 -12169.2002 -116.6529 456648.0395 -0.1252 0.7031 SMD 140900 -10.1747 -14.8298 5.15241 0 0 -411.111 PRESSURE: 140900 -11712.2 -197.907 374.125 -197.907 -11321.3 -113.129 381.914 -95.4012 -13180.5 GPRESSURE: 140900 589.278 -178.669 157.059 -81.9624 1042.77 -47.6736 249.331 29.2183 -1141.94 PRESSAVG: 140900 592.58 -17.4154 76.3609 -17.4154 489.325 55.0089 80.1383 76.0069 -1112.54 GPRESSAVG: 140900 591.571 -15.5192 75.651 -3.00432 488.712 49.3136 82.7816 66.1978 -1105.86 ENERGY: 140900 6437.3479 12152.2039 4980.7785 238.9541 -113483.8012 1342.6929 0.7590 0.0000 35144.4751 -53186.5898 307.9140 -88331.0648 -53005.9391 308.6204 -12071.3240 163.3698 456227.2749 -10.2103 -8.5242 SMD 141000 -10.2225 -14.7162 5.12987 0 0 -403.628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 141000 -11487.8 275.218 481.867 275.218 -11755.1 -558.691 490.974 -546.723 -13609.5 GPRESSURE: 141000 497.711 298.708 304.049 224.896 395.328 -307.654 190.321 -34.4931 -1775.31 PRESSAVG: 141000 581.462 -31.7839 137.038 -31.7839 549.522 -75.9299 145.486 -62.0056 -1202.61 GPRESSAVG: 141000 586.371 -29.206 139.335 -35.0423 547.38 -68.9488 143.784 -40.8528 -1204.64 TIMING: 141000 CPU: 3213.34, 0.0227806/step Wall: 3213.34, 0.0227806/step, 37.0755 hours remaining, 175.324219 MB of memory 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 6327.5518 12227.9191 5060.0196 253.8186 -113538.2255 1389.9444 2.2311 0.0000 35014.4156 -53262.3253 306.7745 -88276.7409 -53075.2774 308.5313 -12284.1379 -294.0918 456368.2909 -23.8737 -23.6299 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 -10.4887 -14.5812 4.9626 0 0 -345.865 PRESSURE: 141100 -11664 -21.2989 45.5013 -21.2989 -11762.6 -287.806 51.1944 -281.569 -13278 GPRESSURE: 141100 814.531 -114.752 66.5633 -99.9472 440.136 -167.07 -72.2965 -192.032 -1380.81 PRESSAVG: 141100 659.916 -74.3424 113.735 -74.3424 567.836 -9.72355 122.363 -2.98577 -1349.08 GPRESSAVG: 141100 658.518 -74.0248 116.614 -77.7582 566.507 -11.3186 125.323 -8.73148 -1355.08 ENERGY: 141100 6339.2795 12165.2854 5074.4144 246.7414 -113160.1092 1073.5800 1.5164 0.0000 34999.3090 -53259.9830 306.6422 -88259.2920 -53078.7427 307.8031 -12234.8534 -42.0489 456177.0527 -40.4434 -43.3505 SMD 141200 -10.7005 -14.8189 4.86313 0 0 -311.658 PRESSURE: 141200 -11701.7 -102.308 272.143 -102.308 -12035.5 251.135 271.388 260.843 -14224.9 GPRESSURE: 141200 992.477 -195.068 153.158 -84.3515 408.98 347.011 126.447 245.137 -1716.28 PRESSAVG: 141200 662.362 3.65163 115.386 3.65163 534.15 -51.1086 118.953 -43.2649 -1140.91 GPRESSAVG: 141200 657.202 0.770151 114.173 8.19262 542.555 -56.453 120.006 -53.6591 -1135.63 ENERGY: 141200 6368.8537 12069.5052 5104.1577 242.1979 -113585.5380 1293.4399 0.2548 0.0000 35192.1177 -53315.0111 308.3314 -88507.1288 -53126.0929 307.9691 -12654.0158 -104.9424 455517.6821 18.5357 21.3757 SMD 141300 -10.9584 -14.9125 5.16269 0 0 -416.072 PRESSURE: 141300 -11821.8 184.314 -1.45291 184.314 -11811.8 193.669 3.53959 215.943 -13946.4 GPRESSURE: 141300 523.556 60.144 45.3282 -81.7861 299.711 256.066 -86.4376 270.575 -1675.12 PRESSAVG: 141300 726.477 38.6902 69.879 38.6902 576.828 72.2298 71.2126 91.0713 -1384.41 GPRESSAVG: 141300 723.077 29.4721 75.1441 39.3791 573.273 75.3764 78.7531 101.738 -1386.99 ENERGY: 141300 6343.9306 12210.2002 5058.1217 235.2389 -113387.3924 1036.3614 0.6418 0.0000 35234.3882 -53268.5095 308.7018 -88502.8977 -53079.6415 308.6374 -12526.6488 -283.9519 455916.8868 -27.0334 -30.2143 SMD 141400 -10.7826 -14.6042 4.7107 0 0 -259.4 PRESSURE: 141400 -11341.8 -23.1518 -28.642 -23.1518 -11664.9 82.0552 -25.4411 101.933 -13610.4 GPRESSURE: 141400 791.37 -73.2522 -41.2273 -272.688 471.092 116.051 51.291 79.0649 -1560.93 PRESSAVG: 141400 593.333 16.1985 81.4662 16.1985 640.73 32.6919 83.1374 50.9248 -1247.85 GPRESSAVG: 141400 594.489 30.2895 68.9477 10.7839 639.438 36.0089 77.8032 39.1201 -1249.01 ENERGY: 141400 6344.7245 12346.5692 5050.7783 257.8782 -113545.4392 1213.3756 0.7532 0.0000 35161.9660 -53169.3940 308.0673 -88331.3600 -52984.1087 309.0678 -12205.6839 -99.4908 456179.2604 -4.5943 -5.0295 SMD 141500 -10.6125 -14.4434 5.04706 0 0 -376.597 PRESSURE: 141500 -11621.7 346.402 336.79 346.402 -11093.7 -37.5499 340.046 -14.7941 -13184.8 GPRESSURE: 141500 686.584 58.86 276.911 116.843 838.96 -89.97 309.758 -6.6918 -1250.06 PRESSAVG: 141500 625.049 -56.0024 30.451 -56.0024 729.648 39.1311 34.5875 59.3546 -1369.42 GPRESSAVG: 141500 630.171 -64.8245 40.0229 -49.9788 726.567 30.9034 34.593 61.6681 -1364.34 ENERGY: 141500 6320.5321 12195.3481 5061.1691 259.6517 -113528.7313 1275.3691 1.1423 0.0000 35217.2224 -53198.2966 308.5514 -88415.5189 -53011.2185 308.5674 -11966.7230 91.8271 455963.7162 -4.9066 -2.5350 SMD 141600 -10.9104 -14.4437 4.96047 0 0 -346.862 PRESSURE: 141600 -11422.9 33.2116 112.322 33.2116 -11103.4 -81.6689 123.455 -58.0927 -13838.4 GPRESSURE: 141600 558.975 125.054 120.72 93.5679 855.197 -107.346 126.773 -168.226 -1575.71 PRESSAVG: 141600 661.846 87.2923 95.973 87.2923 721.249 -10.4884 101.989 14.7712 -1348.69 GPRESSAVG: 141600 667.071 89.4697 90.8381 81.5895 725.43 -0.0967706 90.3798 17.0063 -1356.56 ENERGY: 141600 6389.4335 12233.7467 5107.3993 234.8903 -113570.7892 1321.9366 2.0478 0.0000 35203.8985 -53077.4364 308.4347 -88281.3350 -52891.7453 308.9851 -12121.5555 -53.8463 456782.6250 11.4690 11.9804 SMD 141700 -10.7503 -14.6998 4.75967 0 0 -277.455 PRESSURE: 141700 -11561.4 -79.7786 -198.51 -79.7786 -10857.8 -404.855 -185.911 -391.071 -13351.6 GPRESSURE: 141700 516.794 135.696 -0.585827 105.183 912.024 -297.322 -40.9231 -355.661 -1128.76 PRESSAVG: 141700 700.861 -46.3826 100.742 -46.3826 620.345 -66.1164 110.424 -44.7299 -1326.84 GPRESSAVG: 141700 687.855 -38.7984 95.2987 -42.0461 620.072 -72.7232 120.437 -44.1007 -1318.24 ENERGY: 141700 6370.9003 12270.3407 5089.2424 232.6157 -113401.6456 1249.3457 1.9030 0.0000 35170.9901 -53016.3076 308.1463 -88187.2977 -52826.5501 309.4901 -11923.5822 100.0207 456811.8747 -1.8772 -3.4384 SMD 141800 -10.6233 -14.927 5.01013 0 0 -364.811 PRESSURE: 141800 -11831.9 -231.022 66.3498 -231.022 -11582 -237.026 83.7365 -227.934 -13435.8 GPRESSURE: 141800 374.057 -208.944 -14.7069 -317.913 402.047 49.6583 -96.7182 -168.298 -1189.48 PRESSAVG: 141800 590.75 -46.9726 123.316 -46.9726 639.843 -88.9652 137.751 -76.9903 -1225.62 GPRESSAVG: 141800 595.298 -45.2473 121.026 -46.0311 646.705 -79.8302 144.24 -89.0858 -1227.76 ENERGY: 141800 6325.4759 12277.4745 5040.0444 239.6901 -113223.5325 1095.9180 2.0172 0.0000 35251.0664 -52991.8460 308.8479 -88242.9124 -52800.1555 308.2812 -12283.2300 -137.7930 455859.9644 1.6561 4.7464 SMD 141900 -10.711 -14.8322 4.75325 0 0 -275.917 PRESSURE: 141900 -11707.9 -201.907 14.779 -201.907 -11677.5 8.46444 31.0754 9.30444 -13557.8 GPRESSURE: 141900 470.236 -75.6725 -61.8281 -130.106 587.953 -2.99292 -90.5075 13.8965 -1268.59 PRESSAVG: 141900 643.936 -6.84169 39.014 -6.84169 581.75 -11.6408 53.8736 -7.9742 -1157.92 GPRESSAVG: 141900 652.858 -17.3145 46.1864 -10.7339 578.696 -20.3771 40.9575 3.24286 -1160.71 ENERGY: 141900 6401.7845 12191.3731 5063.6477 270.2777 -113412.6034 1231.5577 1.7686 0.0000 35222.6366 -53029.5575 308.5988 -88252.1941 -52855.9776 308.9906 -12314.4323 -70.1335 455538.8468 22.5889 23.6136 SMD 142000 -11.0362 -14.6123 4.77578 0 0 -284.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 142000 -11744.9 67.1845 45.9688 67.1845 -11615.6 11.9583 67.6811 23.2161 -13646.3 GPRESSURE: 142000 289.69 -49.747 -22.6384 41.7035 609.965 28.0316 -17.5 12.2054 -1310.3 PRESSAVG: 142000 654.42 -15.1186 11.8409 -15.1186 635.555 -85.5255 30.9914 -76.2863 -1226.15 GPRESSAVG: 142000 647.704 -14.4442 5.22022 -16.0675 638.132 -77.1016 33.0852 -76.7102 -1231.82 TIMING: 142000 CPU: 3236.32, 0.0229811/step Wall: 3236.32, 0.0229811/step, 37.3954 hours remaining, 175.324219 MB of memory 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 6432.3003 12185.5476 5058.3746 254.7104 -113236.1186 1028.7602 2.6270 0.0000 35230.0392 -53043.7594 308.6637 -88273.7986 -52868.5779 309.6741 -12335.6337 -136.8815 456864.2745 21.2737 18.0065 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 -10.7033 -14.6809 4.99647 0 0 -361.106 PRESSURE: 142100 -11776.8 -114.135 396.401 -114.135 -11972.2 -138.787 405.456 -127.521 -13482.3 GPRESSURE: 142100 314.362 -78.7326 203.349 -244.643 265 -79.1635 325.523 -119.885 -1481.68 PRESSAVG: 142100 639.57 19.0647 73.9859 19.0647 570.699 -97.3519 91.066 -90.1513 -1313.72 GPRESSAVG: 142100 641.55 18.8828 85.9984 22.2333 565.349 -104.096 88.785 -98.3999 -1312.38 ENERGY: 142100 6559.5118 12196.7758 5076.4919 241.3492 -113098.8976 906.5541 1.0991 0.0000 35062.7036 -53054.4120 307.1976 -88117.1156 -52874.6226 308.3360 -12410.4543 -300.7732 457018.8529 -34.4834 -35.1613 SMD 142200 -10.3445 -14.5648 4.76799 0 0 -282.08 PRESSURE: 142200 -11604.7 -40.7659 464.144 -40.7659 -11778.2 -248.668 474.481 -234.391 -12939.2 GPRESSURE: 142200 484.989 -106.237 21.4319 67.6693 558.386 -249.081 244.32 -287.881 -1136.93 PRESSAVG: 142200 607.491 -19.2933 118.994 -19.2933 589.59 -69.9886 127.323 -54.661 -1179.69 GPRESSAVG: 142200 607.117 -9.00225 109.088 -26.9018 590.739 -65.3893 128.642 -45.5872 -1179.29 ENERGY: 142200 6373.9891 12169.4421 4980.1941 254.2163 -113367.6012 1168.4961 1.1492 0.0000 35330.0882 -53090.0260 309.5403 -88420.1142 -52901.9825 308.7728 -12107.3797 -31.1866 456411.3472 5.7966 6.1891 SMD 142300 -10.5055 -14.1107 4.61302 0 0 -228.594 PRESSURE: 142300 -11649.9 83.6181 607.595 83.6181 -11647 -156.053 623.606 -145.781 -13260.6 GPRESSURE: 142300 291.424 104.3 416.47 177.595 641.715 52.2119 466.626 -24.5531 -1378.14 PRESSAVG: 142300 594.92 -10.4443 175.474 -10.4443 639.747 -69.3899 188.255 -58.4733 -1156.85 GPRESSAVG: 142300 593.932 -27.6014 177.895 -7.15087 637.043 -67.6462 183.333 -71.0558 -1154.32 ENERGY: 142300 6375.7307 12227.6109 5057.3991 257.9760 -113149.5845 1063.5649 1.4189 0.0000 35086.5302 -53079.3539 307.4064 -88165.8841 -52897.0900 309.4447 -12185.8368 -148.3327 456627.6490 25.9376 25.5504 SMD 142400 -10.7134 -14.1574 5.10009 0 0 -398.144 PRESSURE: 142400 -11054 -180.86 561.655 -180.86 -11305.8 -156.873 580.366 -149.782 -13289.7 GPRESSURE: 142400 1022.43 -197.515 323.266 -125.516 962.593 -102.433 447.808 53.2947 -966.508 PRESSAVG: 142400 587.168 -31.2945 222.785 -31.2945 563.436 -125.903 242.555 -116.502 -1148.57 GPRESSAVG: 142400 588.243 -24.3161 224.707 -32.8804 560.767 -132.298 247.932 -102.882 -1149.66 ENERGY: 142400 6390.2732 12216.7436 5104.0297 251.1790 -113463.2218 1377.4004 1.1945 0.0000 35190.0440 -52932.3574 308.3133 -88122.4014 -52753.8742 309.1377 -11883.1986 339.5068 455954.5571 0.6766 -0.2172 SMD 142500 -11.2253 -14.6378 5.0209 0 0 -370.982 PRESSURE: 142500 -11626.4 96.8003 164.804 96.8003 -12544.9 -73.1847 178.291 -59.0158 -13783.7 GPRESSURE: 142500 408.397 40.5171 147.659 62.0886 -117.68 -181.248 188.908 23.3403 -1671.8 PRESSAVG: 142500 755.715 -1.49785 193.021 -1.49785 515.152 -86.4238 209.29 -73.0534 -1195.27 GPRESSAVG: 142500 760.832 4.23143 187.236 -9.3725 515.706 -79.9483 217.258 -79.5131 -1186.65 ENERGY: 142500 6357.4076 12262.8238 5046.6018 249.0754 -113487.2338 1300.0567 1.1543 0.0000 35288.1621 -52981.9519 309.1729 -88270.1140 -52795.5508 310.0725 -12651.6996 -460.3604 456602.9553 25.2007 29.9623 SMD 142600 -11.4565 -15.1785 5.35547 0 0 -487.558 PRESSURE: 142600 -11362.3 87.5863 130.951 87.5863 -11440.2 125.733 140.865 133.877 -12761.3 GPRESSURE: 142600 690.325 -196.755 257.075 -90.36 760.897 202.9 312.671 310.671 -791.146 PRESSAVG: 142600 639.541 -102.295 70.5593 -102.295 515.642 -74.3243 82.6185 -62.8161 -1233.75 GPRESSAVG: 142600 631.288 -110.049 81.8176 -93.3397 520.146 -83.4075 76.7209 -54.4057 -1234.19 ENERGY: 142600 6252.7405 12266.8593 5047.0366 226.0471 -113249.9790 1085.2500 0.7656 0.0000 35345.5251 -53025.7548 309.6755 -88371.2798 -52836.9425 308.6864 -11854.5869 220.0254 456633.9078 -26.1876 -27.5864 SMD 142700 -11.3771 -15.2581 5.17553 0 0 -425.397 PRESSURE: 142700 -11952.9 47.2281 221.102 47.2281 -11648.4 -117.032 229.227 -113.396 -13401 GPRESSURE: 142700 283.891 -92.9096 292.354 -215.123 575.084 -124.475 327.007 -106.12 -1425.93 PRESSAVG: 142700 612.547 27.2798 138.72 27.2798 577.393 -84.5629 146.58 -79.4131 -1139.63 GPRESSAVG: 142700 623.098 32.9592 140.25 21.8035 572.858 -78.8126 146.741 -79.9635 -1148.69 ENERGY: 142700 6373.7356 12223.7693 5043.6761 261.2014 -113157.9135 1083.0780 0.3210 0.0000 35092.7918 -53079.3403 307.4612 -88172.1321 -52897.3100 309.0585 -12334.1285 -188.9843 456931.6976 16.7689 15.7548 SMD 142800 -11.5436 -15.0508 5.01665 0 0 -370.547 PRESSURE: 142800 -11607.6 -118.781 212.178 -118.781 -11733.8 -160.702 216.883 -154.739 -13078 GPRESSURE: 142800 602.623 41.3901 265.917 -59.036 494.592 -148.607 273.234 -195.376 -1148.76 PRESSAVG: 142800 599.163 8.86663 99.6681 8.86663 528.332 -14.8843 106.483 -10.0075 -1166.66 GPRESSAVG: 142800 593.182 15.1114 92.2136 15.5543 527.219 -13.073 109.6 -16.3529 -1165.7 ENERGY: 142800 6388.0090 12191.6462 5094.9931 231.2801 -113453.0629 1268.7777 0.9537 0.0000 35257.4124 -53019.9907 308.9035 -88277.4032 -52838.3550 308.8020 -12139.7963 -17.1834 455669.2562 -13.0551 -15.0994 SMD 142900 -11.4801 -14.9492 5.01075 0 0 -368.848 PRESSURE: 142900 -11164.6 -230.981 -147.186 -230.981 -11596.2 25.1394 -138.001 29.1037 -12657.7 GPRESSURE: 142900 889.795 -72.1385 -0.446617 -28.099 446.746 -93.7404 172.118 -135.429 -623.237 PRESSAVG: 142900 673.481 -70.2012 111.081 -70.2012 463.861 34.7073 117.889 39.7595 -1205.47 GPRESSAVG: 142900 670.546 -91.9272 118.729 -64.4648 471.356 33.9325 114.332 44.7698 -1195.93 ENERGY: 142900 6333.4284 12193.5659 5117.4147 250.8600 -113324.7436 1151.6772 1.4309 0.0000 35334.3935 -52941.9729 309.5780 -88276.3664 -52746.8234 308.5691 -11806.1672 237.7679 456381.6216 -22.7106 -18.0107 SMD 143000 -11.259 -14.9597 4.87898 0 0 -323.418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 143000 -12207.6 60.1925 -204.458 60.1925 -11671.9 78.5314 -196.819 81.0101 -13236.7 GPRESSURE: 143000 142.732 68.828 -82.6139 -28.1682 219.717 -19.1517 21.0674 86.1181 -1407.8 PRESSAVG: 143000 606.898 55.4919 34.5719 55.4919 549.428 12.8275 44.346 14.9327 -1061.74 GPRESSAVG: 143000 612.585 61.5998 32.536 56.2764 539.414 13.9315 35.5941 9.37786 -1060.76 TIMING: 143000 CPU: 3259.3, 0.0229823/step Wall: 3259.3, 0.0229823/step, 37.3909 hours remaining, 175.324219 MB of memory 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 6400.1257 12245.5866 5044.1799 251.4360 -113080.5651 899.8396 0.9301 0.0000 35290.0560 -52948.4111 309.1895 -88238.4671 -52759.6958 309.1205 -12372.0630 -348.4503 456447.1786 31.5280 30.4120 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 -11.2089 -14.9224 4.9359 0 0 -343.54 PRESSURE: 143100 -11514.3 -102.162 263.344 -102.162 -10949.7 51.7441 277.29 60.7333 -12863.7 GPRESSURE: 143100 708.657 -105.2 271.756 42.6863 954.856 -81.2819 136.057 44.1465 -811.369 PRESSAVG: 143100 666.793 -42.9617 271.903 -42.9617 554.269 93.3721 282.92 98.2879 -1149.03 GPRESSAVG: 143100 663.184 -38.5687 271.791 -42.8101 554.939 93.9414 289.596 101.113 -1148.43 ENERGY: 143100 6401.3565 12180.3024 5024.8831 243.5013 -113243.0436 1139.9192 1.3370 0.0000 35296.7510 -52954.9931 309.2482 -88251.7441 -52767.7439 309.7011 -11775.8946 284.0481 455614.5169 24.0105 23.2311 SMD 143200 -11.2433 -14.8194 5.14424 0 0 -416.264 PRESSURE: 143200 -11163.9 -148.291 307.435 -148.291 -11168.1 23.4611 314.792 42.6339 -13197.8 GPRESSURE: 143200 1074.78 -9.61943 192.731 -8.76166 846.839 142.072 -42.8653 -31.5579 -846.493 PRESSAVG: 143200 559.579 -68.0528 242.182 -68.0528 539.249 -9.15737 252.199 5.78971 -1098.97 GPRESSAVG: 143200 560.111 -61.6374 235.912 -74.7263 543.211 -7.99791 259.35 5.52396 -1101.31 ENERGY: 143200 6317.8921 12205.2264 5041.7709 266.6759 -113583.8641 1492.6191 1.0566 0.0000 35323.4708 -52935.1523 309.4823 -88258.6231 -52751.4344 309.5506 -11843.3018 358.3742 455044.2339 -0.0477 0.6692 SMD 143300 -10.8637 -15.2369 4.94973 0 0 -349.039 PRESSURE: 143300 -11981.4 -308.412 166.709 -308.412 -11340 -161.693 171.597 -143.589 -13642.6 GPRESSURE: 143300 259.528 -67.5454 80.0124 -260.02 614.351 -10.5347 39.2984 -69.3476 -1289.41 PRESSAVG: 143300 622.523 -112.399 123.072 -112.399 583.496 -28.0431 128.78 -9.07698 -1287.59 GPRESSAVG: 143300 627.434 -117.248 130.957 -104.733 587.733 -44.6299 127.085 -0.017776 -1282.2 ENERGY: 143300 6404.5594 12329.7776 5041.4798 243.7610 -113292.9840 1049.3673 0.7081 0.0000 35284.9524 -52938.3785 309.1448 -88223.3309 -52750.1126 310.2691 -12321.3181 -138.5117 457084.0328 -27.1900 -22.3449 SMD 143400 -10.7895 -15.1001 4.82976 0 0 -307.71 PRESSURE: 143400 -11808 121.974 275.227 121.974 -11526.6 14.3471 285.212 27.7289 -12946.1 GPRESSURE: 143400 524.38 43.0233 158.052 -37.2814 598.655 15.2603 212.922 -98.2305 -883.178 PRESSAVG: 143400 437.416 27.5683 158.071 27.5683 574.142 11.2638 166.435 21.5868 -937.422 GPRESSAVG: 143400 434.789 22.5585 163.657 25.5082 574.639 22.4848 173.011 15.7201 -944.404 ENERGY: 143400 6299.0987 12463.4914 5018.9281 244.4021 -113431.5042 1093.0832 0.6114 0.0000 35297.7935 -53014.0958 309.2573 -88311.8893 -52822.0181 309.7551 -12093.5924 79.9521 456347.5696 24.7122 21.6746 SMD 143500 -10.4845 -15.0672 4.78629 0 0 -292.954 PRESSURE: 143500 -11965.3 49.08 -106.866 49.08 -12138.3 -35.3779 -96.3443 -22.5031 -13381.9 GPRESSURE: 143500 219.716 -51.2605 67.0252 -174.702 88.6734 -111.4 -100.866 -159.167 -1366.65 PRESSAVG: 143500 520.583 8.98425 245.71 8.98425 538.823 -34.6171 254.595 -19.5629 -1151.73 GPRESSAVG: 143500 513.757 12.4148 247.596 14.0752 543.077 -36.9427 251.373 -30.8107 -1153.28 ENERGY: 143500 6391.7935 12275.9189 5059.8400 242.9141 -113519.2020 1172.8483 0.7555 0.0000 35431.6379 -52943.4937 310.4300 -88375.1316 -52755.3391 309.6920 -12495.1697 -352.7526 456074.7404 -30.7734 -32.1490 SMD 143600 -10.7285 -14.7765 4.92119 0 0 -340.166 PRESSURE: 143600 -11473.6 104.212 188.28 104.212 -10835.6 -174.351 201.796 -169.2 -13161.5 GPRESSURE: 143600 749.159 48.509 288.69 109.732 1081.81 -113.598 353.924 -11.0546 -1005.38 PRESSAVG: 143600 509.951 46.2999 195.577 46.2999 659.958 -39.7371 207.505 -28.7125 -1112.44 GPRESSAVG: 143600 517.856 57.1436 183.964 43.3906 647.844 -37.6071 210.79 -27.9352 -1103.89 ENERGY: 143600 6271.5078 12274.2702 5016.0040 249.2518 -113080.9299 1043.5042 0.5916 0.0000 35253.4911 -52972.3092 308.8692 -88225.8004 -52782.7528 309.7701 -11823.5641 275.1976 456809.3082 19.1574 20.6031 SMD 143700 -10.4108 -14.1869 4.88881 0 0 -329.264 PRESSURE: 143700 -11516.4 163.856 -233.426 163.856 -11966.8 -350.988 -219.678 -345.255 -13278.7 GPRESSURE: 143700 722.661 -16.5013 -240.136 -79.7358 405.19 -174.924 -124.743 35.5643 -1270.43 PRESSAVG: 143700 536.25 68.3936 175.306 68.3936 510.949 -32.8956 190.726 -25.1489 -1065.52 GPRESSAVG: 143700 536.146 70.7151 177.88 53.2596 519.716 -31.5604 183.749 -24.1306 -1071.54 ENERGY: 143700 6370.8137 12313.7987 5035.6365 259.3673 -113419.7214 1333.0111 0.9415 0.0000 35135.1891 -52970.9634 307.8327 -88106.1525 -52797.1792 309.2604 -12253.9907 -47.5257 457138.4571 -6.1054 -5.2274 SMD 143800 -10.0454 -14.0383 4.83999 0 0 -312.651 PRESSURE: 143800 -11945.1 -40.9989 166.694 -40.9989 -11753.4 -105.164 166.846 -93.949 -13393.9 GPRESSURE: 143800 274.962 -136.575 156.652 41.0394 525.946 76.6036 255.763 -198.052 -1208.1 PRESSAVG: 143800 585.863 -27.8643 169.475 -27.8643 554.736 -175.088 179.238 -164.305 -1210.84 GPRESSAVG: 143800 589.101 -29.0197 166.296 -27.2303 552.268 -172.252 181.306 -150.194 -1213.68 ENERGY: 143800 6341.4317 12333.5754 5031.0790 263.1729 -113552.1468 1273.7017 0.3906 0.0000 35265.2265 -53043.5690 308.9720 -88308.7955 -52859.3986 309.8868 -12364.1476 -135.7313 457230.6869 -23.4142 -24.1045 SMD 143900 -10.2016 -14.2541 4.88988 0 0 -330.33 PRESSURE: 143900 -11682.8 252.408 414.166 252.408 -11305.5 159.106 418.553 167.758 -12699.4 GPRESSURE: 143900 802.874 82.4424 451.491 265.404 875.362 116.53 448.509 34.0416 -753.043 PRESSAVG: 143900 532.008 126.987 246.828 126.987 517.4 -50.7069 249.062 -40.3274 -1097.94 GPRESSAVG: 143900 530.229 117.895 246.942 133.779 511.926 -56.2227 244.302 -47.9756 -1099.31 ENERGY: 143900 6361.1526 12273.0406 5042.1238 237.6861 -113227.1094 1186.7608 1.1000 0.0000 35092.4046 -53032.8408 307.4578 -88125.2454 -52853.4576 309.0986 -11895.8685 308.3977 456353.1415 -16.1759 -19.0524 SMD 144000 -10.8471 -14.2901 5.03567 0 0 -381.325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 144000 -11685.1 89.6242 177.342 89.6242 -11712.6 -410.211 181.262 -393.583 -12921.8 GPRESSURE: 144000 765.976 106.16 248.908 -131.338 401.7 -283.515 109.82 -254.557 -916.251 PRESSAVG: 144000 488.734 19.6009 103.231 19.6009 589.556 1.89371 108.114 11.4672 -998.417 GPRESSAVG: 144000 491.908 14.3007 101.722 25.6928 590.176 -6.64276 114.241 18.8392 -991.219 TIMING: 144000 CPU: 3282.14, 0.0228366/step Wall: 3282.14, 0.0228366/step, 37.1476 hours remaining, 175.324219 MB of memory 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 6274.2730 12271.9296 4991.9058 251.7868 -113411.3164 1187.6689 1.3303 0.0000 35341.3634 -53091.0586 309.6390 -88432.4220 -52906.0818 309.3957 -12106.4990 83.8084 455982.0635 26.6241 30.2881 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 -11.2856 -14.1652 5.03838 0 0 -382.614 PRESSURE: 144100 -11907.9 471.889 148.485 471.889 -11408.3 -318.111 146.744 -306.733 -13126.9 GPRESSURE: 144100 446.253 205.297 74.8435 156.267 669.213 -198.652 53.2154 -93.4805 -867.104 PRESSAVG: 144100 562.418 6.76993 120.414 6.76993 588.306 -73.2019 123.336 -57.1633 -1133.46 GPRESSAVG: 144100 559.043 4.71255 115.664 1.48457 587.316 -60.4486 126.995 -52.6907 -1135.8 ENERGY: 144100 6340.8871 12194.1867 5004.1659 255.5797 -113165.7868 1167.3925 1.1494 0.0000 35094.7601 -53107.6655 307.4785 -88202.4255 -52920.5247 308.9728 -12147.6753 82.7873 456168.6134 5.7553 3.5199 SMD 144200 -11.0639 -14.9883 4.76772 0 0 -288.934 PRESSURE: 144200 -11795.6 104.368 183.811 104.368 -11825.4 -362.059 176.84 -354.11 -13136.1 GPRESSURE: 144200 434.791 -14.0746 165.596 155.731 357.689 -302.944 172.328 -415.008 -922.214 PRESSAVG: 144200 515.345 64.2285 166.751 64.2285 618.197 -47.6996 164.257 -34.4997 -1091.57 GPRESSAVG: 144200 512.433 69.5931 171.653 69.1558 615.901 -52.6905 155.292 -44.7916 -1093.22 ENERGY: 144200 6391.1829 12365.6414 5018.2897 231.1435 -113469.1368 1346.8816 1.3667 0.0000 35080.0730 -53034.5579 307.3498 -88114.6310 -52858.2582 309.6184 -12252.3830 -43.2445 455186.8400 13.9911 11.7038 LDB: ============= START OF LOAD BALANCING ============== 3295.44 LDB: ============== END OF LOAD BALANCING =============== 3295.44 SMD 144300 -11.1945 -14.9492 4.96078 0 0 -356.352 PRESSURE: 144300 -11043 -103.409 18.9818 -103.409 -11565.3 -57.9281 13.1926 -34.5568 -12893.5 GPRESSURE: 144300 808.351 -127.16 -107.365 -76.0427 543.841 -24.2967 -163.955 49.5464 -1049.33 PRESSAVG: 144300 707.979 41.8329 69.7859 41.8329 445.113 -134.421 64.0438 -123.069 -1111.93 GPRESSAVG: 144300 696.307 47.0511 70.6166 45.3266 456.556 -139.442 59.0413 -120.278 -1113.96 ENERGY: 144300 6269.6995 12216.6315 5047.1052 259.4511 -113276.8361 1173.2429 1.3078 0.0000 35259.8531 -53049.5449 308.9249 -88309.3980 -52864.8863 309.3696 -11833.9462 100.9524 455106.3364 13.7202 12.9686 LDB: ============= START OF LOAD BALANCING ============== 3297.76 LDB: TIME 3297.76 LOAD: AVG 1.55548 MAX 1.6062 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27793 LDB: TIME 3297.76 LOAD: AVG 1.55548 MAX 1.6062 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27793 LDB: ============== END OF LOAD BALANCING =============== 3297.76 SMD 144400 -11.6626 -14.9381 5.12814 0 0 -414.837 PRESSURE: 144400 -12073.5 605.844 287.242 605.844 -11537.1 -335.76 281.555 -300.678 -13194.6 GPRESSURE: 144400 196.779 343.463 105.568 345.243 356.412 -49.9626 131.554 -103.093 -1386.59 PRESSAVG: 144400 636.146 168.046 269.035 168.046 498.331 -80.1461 264.687 -51.2907 -1119.58 GPRESSAVG: 144400 641.119 155.731 272.482 166.764 496.858 -71.4733 266.188 -47.828 -1115.67 ENERGY: 144400 6364.6170 12227.6250 5048.3110 258.2889 -113050.6932 896.2967 2.6060 0.0000 35240.7402 -53012.2084 308.7574 -88252.9487 -52826.2212 309.3741 -12268.4105 -277.7994 456130.5396 4.9648 7.4368 SMD 144500 -10.9448 -14.6135 4.95383 0 0 -354.633 PRESSURE: 144500 -11662.7 179.073 327.404 179.073 -11481.1 -39.9499 324.704 -9.14719 -12815.9 GPRESSURE: 144500 863.019 49.2018 334.538 161.968 844.001 4.67204 387.872 63.9436 -895.293 PRESSAVG: 144500 749.485 165.296 193.216 165.296 407.791 -27.4637 189.695 5.42145 -1183.71 GPRESSAVG: 144500 755.22 177.426 190.406 154.347 402.97 -25.5734 190.172 -4.67149 -1190.35 ENERGY: 144500 6333.0033 12313.5166 5008.0668 264.0213 -113351.2760 1166.6785 2.9319 0.0000 35201.9988 -53061.0587 308.4180 -88263.0575 -52880.2769 309.2678 -11986.5741 270.5757 455686.7440 -8.8115 -10.7210 SMD 144600 -9.96625 -14.454 4.77333 0 0 -292.275 PRESSURE: 144600 -11361.4 363.047 313.471 363.047 -11734.4 31.7469 312.229 55.5404 -12815.1 GPRESSURE: 144600 800.185 350.039 228.478 456.828 596.066 -96.7141 164.797 162.23 -578.347 PRESSAVG: 144600 545.284 83.6432 195.538 83.6432 482.65 2.00111 194.803 29.2438 -1194.61 GPRESSAVG: 144600 546.175 81.9207 198.822 86.8492 493.992 1.09671 188.017 33.5765 -1190.39 ENERGY: 144600 6329.8278 12449.4120 5031.9520 249.6013 -113271.8313 1103.1254 1.9173 0.0000 35062.7610 -53043.2344 307.1981 -88105.9955 -52857.5671 309.1699 -11970.2889 272.6350 455238.6870 -55.5590 -50.0737 SMD 144700 -10.0242 -13.867 4.7812 0 0 -295.357 PRESSURE: 144700 -11108.9 219.545 -38.065 219.545 -11991.6 41.2939 -41.1368 62.4396 -12993.9 GPRESSURE: 144700 980.155 137.61 -55.7096 175.662 740.817 146.663 99.3585 115.54 -889.944 PRESSAVG: 144700 577.965 109.639 176.333 109.639 538.065 53.8416 177.377 76.7325 -1104 GPRESSAVG: 144700 581.526 111.863 173.928 124.316 536.732 50.5396 185.146 80.3313 -1097.35 ENERGY: 144700 6387.3664 12371.1430 5040.8088 247.9744 -113485.2922 1238.8847 1.1693 0.0000 35119.6289 -53078.3167 307.6963 -88197.9456 -52897.4961 309.0276 -12031.4952 277.0095 454872.3540 4.0100 6.9683 SMD 144800 -10.4213 -14.2141 5.06745 0 0 -395.146 PRESSURE: 144800 -12501.9 685.301 -88.6118 685.301 -12049.8 -38.9734 -87.4768 -13.2316 -14327.1 GPRESSURE: 144800 -273.906 568.6 -127.751 555.894 307.035 -81.1387 21.7963 -77.1276 -1894.11 PRESSAVG: 144800 648.234 154.525 68.8065 154.525 571.546 -13.548 68.5828 9.13904 -1154.35 GPRESSAVG: 144800 648.167 153.062 71.943 144.331 557.33 -18.2731 73.0249 2.74114 -1154.18 ENERGY: 144800 6354.7720 12397.2167 5054.0852 237.6795 -113368.7536 997.4928 1.1467 0.0000 35348.2275 -52978.1332 309.6992 -88326.3608 -52791.5475 309.1137 -12959.5867 -620.3260 455618.9965 21.8087 17.1065 SMD 144900 -10.5538 -14.7474 5.06437 0 0 -394.423 PRESSURE: 144900 -11289.9 193.716 104.71 193.716 -11499.4 195.636 103.166 211.005 -12937.3 GPRESSURE: 144900 1024.39 214.259 27.9652 39.6943 815.775 166.791 6.81208 294.827 -739.979 PRESSAVG: 144900 654.836 101.11 77.7759 101.11 529.793 9.8762 76.9469 32.7706 -1147.95 GPRESSAVG: 144900 659.735 100.524 78.6866 99.5358 533.125 8.40058 81.7527 41.0874 -1156.13 ENERGY: 144900 6279.2120 12352.3320 5023.7643 248.5181 -113621.9018 1500.6663 0.7699 0.0000 35311.8537 -52904.7855 309.3805 -88216.6392 -52721.0524 309.6534 -11908.8927 366.7296 455567.6892 12.2281 12.2442 SMD 145000 -10.0488 -14.8014 4.64192 0 0 -248.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 145000 -11207.6 -18.2728 19.6158 -18.2728 -11763.8 -171.442 18.2586 -158.905 -13177.1 GPRESSURE: 145000 779.434 -56.2345 -42.4142 -44.6768 453.191 -88.9177 227.08 -152.217 -1181.92 PRESSAVG: 145000 742.351 188.858 89.8382 188.858 538.917 88.6262 86.7595 100.818 -1189.61 GPRESSAVG: 145000 736.474 184.008 83.3424 194.051 540.944 89.4659 76.4773 95.2132 -1185.68 TIMING: 145000 CPU: 3305.11, 0.0229658/step Wall: 3305.11, 0.0229658/step, 37.3513 hours remaining, 175.324219 MB of memory 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 6356.4032 12203.7023 5055.7965 262.9491 -113379.3474 1092.6739 0.7726 0.0000 35551.7818 -52855.2679 311.4826 -88407.0497 -52669.6188 311.0253 -12049.4865 16.9003 455139.6544 30.5526 30.5795 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 -10.3577 -14.8318 4.8288 0 0 -313.282 PRESSURE: 145100 -11247.7 405.162 -50.8887 405.162 -12400.5 -288.739 -56.3063 -274.944 -13274.2 GPRESSURE: 145100 970.247 215.891 -9.81566 26.0584 413.53 19.549 156.476 -192.521 -1268.43 PRESSAVG: 145100 730.358 45.532 74.7762 45.532 456.756 -75.1753 71.8615 -61.2893 -1207.4 GPRESSAVG: 145100 732.664 46.0092 83.4109 40.8877 461.218 -78.6899 71.4318 -63.9909 -1208.72 ENERGY: 145100 6370.9676 12326.7736 5042.5454 249.4919 -113246.2067 1137.7764 0.9945 0.0000 35218.3854 -52899.2719 308.5616 -88117.6573 -52717.8092 310.0303 -12307.4856 38.4489 455059.2313 -6.7624 -4.9460 SMD 145200 -10.5704 -15.1724 5.3443 0 0 -492.71 PRESSURE: 145200 -11540.3 68.7394 140.154 68.7394 -12114.7 -0.235603 131.906 17.8553 -13690.3 GPRESSURE: 145200 841.926 67.416 187.98 95.2975 392.855 8.607 269.549 246.799 -1339.23 PRESSAVG: 145200 697.395 13.5211 184.602 13.5211 455.232 -91.0307 177.492 -76.9759 -1219.18 GPRESSAVG: 145200 695.506 18.2323 167.929 6.32622 453.8 -79.7818 177.394 -83.8642 -1216.31 ENERGY: 145200 6407.8211 12290.6416 5109.2105 260.1380 -113389.6335 1199.7452 1.1996 0.0000 35224.7048 -52896.1727 308.6170 -88120.8774 -52719.0199 309.7157 -12448.4209 -34.8169 455102.1879 -22.1853 -22.3343 SMD 145300 -10.5506 -14.9268 5.41085 0 0 -516.175 PRESSURE: 145300 -11784 287.441 136.746 287.441 -11965.4 -130.135 131.762 -109.136 -13702.5 GPRESSURE: 145300 509.376 357.434 132.201 231.235 243.788 -131.343 202.711 32.4785 -1385.53 PRESSAVG: 145300 862.703 141.894 129.546 141.894 421.003 75.1592 119.358 95.7301 -1239.12 GPRESSAVG: 145300 859.034 137.647 140.093 155.114 415.645 71.0713 122.595 108.608 -1242.2 ENERGY: 145300 6323.5341 12348.4166 5039.5956 234.0808 -113229.7672 1178.7209 0.8186 0.0000 35173.7074 -52930.8933 308.1701 -88104.6006 -52747.7279 310.0493 -12483.9589 -210.7899 456270.0734 14.8616 10.8247 SMD 145400 -10.4374 -14.7619 5.02235 0 0 -381.56 PRESSURE: 145400 -11091.6 15.4133 170.981 15.4133 -12145.7 -325.291 156.213 -306.688 -13450 GPRESSURE: 145400 925.452 25.7132 9.67865 12.2121 441.152 -24.7945 161.454 -17.7417 -979.904 PRESSAVG: 145400 749.778 15.4536 50.9978 15.4536 415.696 -129.644 41.2367 -111.003 -1214.22 GPRESSAVG: 145400 756.852 20.5755 48.6653 15.4665 414.109 -131.06 41.2767 -104.575 -1209.51 ENERGY: 145400 6301.4551 12276.8944 5049.2599 256.4764 -113132.2589 1011.2835 1.3703 0.0000 35244.5412 -52990.9782 308.7907 -88235.5194 -52807.0944 308.8241 -12229.1267 128.9001 455941.5532 -16.2484 -12.8484 SMD 145500 -10.3523 -14.6374 5.1377 0 0 -421.982 PRESSURE: 145500 -11440.9 10.5318 445.358 10.5318 -11993.5 -135.832 429.881 -109.277 -13698.6 GPRESSURE: 145500 705.636 -48.425 98.3986 70.3464 251.713 -5.99638 261.434 19.3688 -1201.56 PRESSAVG: 145500 645.465 -113.045 64.075 -113.045 431.37 -142.728 50.9515 -121.382 -1063.43 GPRESSAVG: 145500 645.252 -122.015 59.0148 -120.597 435.066 -145.098 53.6235 -129.498 -1061.5 ENERGY: 145500 6305.6837 12212.2694 5038.7142 269.8465 -113308.3915 1160.8508 1.9073 0.0000 35314.2499 -53004.8696 309.4015 -88319.1195 -52822.0145 309.7818 -12377.6897 -81.4028 455934.1987 4.4675 6.2716 SMD 145600 -10.5496 -14.5586 5.19624 0 0 -442.665 PRESSURE: 145600 -11538.8 -38.6383 272.771 -38.6383 -11236.6 -255.809 258.637 -228.61 -13879.2 GPRESSURE: 145600 758.503 -88.7255 303.326 -89.5886 783.705 -85.1071 25.8745 -28.1345 -1480.4 PRESSAVG: 145600 734.714 -21.1414 132.534 -21.1414 500.751 -178.189 115.252 -151.926 -1250.77 GPRESSAVG: 145600 731.335 -16.1381 134.011 -19.7019 492.323 -170.838 113.262 -153.547 -1256.37 ENERGY: 145600 6412.5425 12189.2678 5037.1636 248.0248 -113341.9150 1311.9656 2.0941 0.0000 35139.4236 -53001.4329 307.8698 -88140.8565 -52820.8415 309.1584 -12218.1878 20.6031 456342.3864 -5.1011 -10.9034 SMD 145700 -10.4034 -14.7872 4.73861 0 0 -284.034 PRESSURE: 145700 -11449.9 -187.728 13.544 -187.728 -11304.6 -424.297 2.67645 -383.016 -13896.5 GPRESSURE: 145700 963.624 -288.525 14.0066 -250.65 812.697 -181.674 29.9306 -113.37 -1297.65 PRESSAVG: 145700 744.435 12.1272 154.558 12.1272 482.91 -99.6692 142.207 -64.7945 -1277.76 GPRESSAVG: 145700 742.049 15.4416 157.405 2.22674 486.614 -104.083 142.883 -53.5834 -1276.89 ENERGY: 145700 6325.7805 12239.7337 5032.8422 258.1192 -113472.4935 1370.8814 3.2730 0.0000 35332.3663 -52909.4972 309.5602 -88241.8635 -52718.5723 309.7922 -12217.0271 159.5576 456133.2416 -16.8056 -16.0745 SMD 145800 -10.5018 -14.4479 4.68192 0 0 -264.689 PRESSURE: 145800 -11319.2 -190.24 -54.1491 -190.24 -11347.1 -253.914 -52.0657 -224.366 -13389.4 GPRESSURE: 145800 757.893 -78.4306 113.708 -214.012 635.819 -103.24 77.7918 -35.6346 -1275.37 PRESSAVG: 145800 611.616 0.223464 69.3439 0.223465 508.738 -170.491 66.4802 -135.103 -1257.64 GPRESSAVG: 145800 613.095 -5.13825 75.9724 7.13284 507.937 -166.84 57.6601 -132.271 -1263.29 ENERGY: 145800 6370.7110 12162.8656 5037.4938 232.8069 -113506.2164 1385.6152 1.8086 0.0000 35460.3157 -52854.5996 310.6812 -88314.9153 -52665.5163 309.3326 -12018.5821 39.4471 455586.4191 -45.7631 -47.4185 SMD 145900 -10.4944 -14.7151 4.74155 0 0 -285.748 PRESSURE: 145900 -11045.8 69.0214 -21.8804 69.0214 -11570.3 -469.467 -18.3337 -452.793 -13345.7 GPRESSURE: 145900 1021.09 80.5458 157.38 175.796 412.326 -233.906 -49.7555 -272.075 -1147.48 PRESSAVG: 145900 716.769 3.36857 172.892 3.36857 534.897 -155.811 176.045 -133.431 -1229.33 GPRESSAVG: 145900 709.31 6.14328 158.282 4.10329 536.745 -160.192 189.565 -143.468 -1233.29 ENERGY: 145900 6400.0062 12182.3281 4996.8238 233.5429 -113389.7763 1301.0683 1.2463 0.0000 35464.0505 -52810.7102 310.7140 -88274.7607 -52627.5886 310.8306 -11987.2679 95.3117 456336.9435 7.4454 4.2550 SMD 146000 -10.4162 -14.5488 4.79808 0 0 -305.737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 146000 -11715.5 418.117 -189.36 418.117 -12184.1 -543.037 -189.535 -533.684 -13947.8 GPRESSURE: 146000 356.646 268.319 -115.639 45.7065 -39.0109 -373.884 64.7441 -287.503 -1889.23 PRESSAVG: 146000 568.302 35.536 157.786 35.536 500.912 -182.142 158.517 -172.563 -1074.54 GPRESSAVG: 146000 575.893 30.1083 161.725 40.5958 502.913 -184.033 154.001 -173.361 -1067.1 TIMING: 146000 CPU: 3327.87, 0.022767/step Wall: 3327.87, 0.022767/step, 37.0217 hours remaining, 175.324219 MB of memory 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 6514.8170 12289.0499 5023.2350 268.6794 -113160.6949 1095.2628 1.1606 0.0000 35219.2811 -52749.2092 308.5694 -87968.4903 -52563.0183 310.4322 -12615.7828 -523.8662 456820.7312 -1.7767 3.9022 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 -10.4336 -14.3476 5.14308 0 0 -425.934 PRESSURE: 146100 -10747.7 -63.1342 -18.9051 -63.1342 -11293.6 -220.186 -27.7761 -218.023 -13135.4 GPRESSURE: 146100 1177.16 -85.3663 -11.9982 0.866991 750.072 -63.7209 -35.2064 -281.458 -939.605 PRESSAVG: 146100 660.252 88.7134 41.9828 88.7134 418.923 -119.163 37.5179 -114.028 -1184.61 GPRESSAVG: 146100 665.735 93.9242 55.4588 83.3298 420.775 -114.125 42.4693 -111.385 -1184.31 ENERGY: 146100 6328.2122 12265.6736 4996.8057 250.0854 -113418.9513 1200.7887 1.5686 0.0000 35664.0328 -52711.7843 312.4661 -88375.8172 -52520.2274 310.9234 -11725.5452 329.2080 456439.3743 -35.1452 -32.5988 SMD 146200 -10.1165 -14.4717 5.20227 0 0 -446.845 PRESSURE: 146200 -11818.2 -150.897 95.7258 -150.897 -11544.8 -226.717 89.6435 -216.217 -13007.3 GPRESSURE: 146200 456.193 -125.496 -88.537 -243.785 630.12 -268.009 9.99707 -267.95 -882.114 PRESSAVG: 146200 643.153 62.646 24.9521 62.646 376.565 -35.0224 17.0325 -27.2159 -988.393 GPRESSAVG: 146200 639.788 66.247 7.63816 64.1377 380.688 -35.4848 19.683 -26.6608 -994.04 ENERGY: 146200 6456.3757 12340.9252 5025.9118 237.9535 -113166.9333 1217.7096 0.8662 0.0000 35249.7891 -52637.4020 308.8367 -87887.1911 -52460.2138 310.7124 -12123.4209 68.0660 456095.7441 10.4419 8.8120 SMD 146300 -10.2409 -14.6207 5.10335 0 0 -412.827 PRESSURE: 146300 -11598.8 -113.228 -310.884 -113.228 -11795.6 -224.789 -310.117 -206.354 -13233.9 GPRESSURE: 146300 932.238 -94.4 -275.42 -259.044 394.475 -245.389 -160.48 -144.231 -1054.56 PRESSAVG: 146300 654.634 -0.518653 3.41439 -0.518653 516.25 -34.0709 2.09173 -17.815 -1296.52 GPRESSAVG: 146300 655.86 13.4452 7.44654 0.989415 515.35 -23.2352 -8.13041 -17.0773 -1286.69 ENERGY: 146300 6430.7621 12222.6659 4953.6922 228.6949 -113299.1918 1325.4402 2.1268 0.0000 35488.5818 -52647.2278 310.9289 -88135.8096 -52458.5216 310.3792 -12209.4299 90.7189 456353.1288 -41.8803 -38.4947 SMD 146400 -10.2075 -14.2483 5.00495 0 0 -378.99 PRESSURE: 146400 -12210.1 -68.0848 268.944 -68.0848 -11732.8 78.1996 263.254 89.9934 -13407.3 GPRESSURE: 146400 291.683 -43.1391 181.948 148.104 242.916 246.269 358.968 143.533 -1375.79 PRESSAVG: 146400 725.576 27.4913 39.9063 27.4913 504.288 12.3744 40.6121 29.7836 -1152.33 GPRESSAVG: 146400 725.501 6.13677 42.3726 29.0491 497.419 -9.22529 37.683 33.0912 -1165.76 ENERGY: 146400 6395.5396 12385.0963 5017.4194 247.4568 -113044.9997 1033.5270 1.0051 0.0000 35279.1674 -52685.7881 309.0941 -87964.9555 -52501.6902 310.8672 -12450.0769 -280.3973 456958.4639 25.8460 19.0528 SMD 146500 -9.95317 -14.3381 4.80789 0 0 -310.882 PRESSURE: 146500 -11539 -311.658 -62.9773 -311.658 -11736 -355.101 -79.104 -351.217 -13731.9 GPRESSURE: 146500 923.1 -215.307 -129.622 -137.325 410.946 -158.484 39.8941 -153.303 -1488.48 PRESSAVG: 146500 674.769 -65.528 49.12 -65.528 517.38 61.8206 37.0721 66.8361 -1267.17 GPRESSAVG: 146500 673.778 -63.7806 54.0039 -66.1017 516.058 80.7529 55.1277 46.7913 -1259.53 ENERGY: 146500 6411.8725 12262.2499 5040.7905 251.0022 -113268.2123 1153.3143 2.0301 0.0000 35433.9574 -52712.9955 310.4503 -88146.9529 -52524.9052 310.6627 -12335.6514 -51.4778 456062.3798 -25.0085 -23.2312 SMD 146600 -10.3555 -14.372 5.20564 0 0 -449.404 PRESSURE: 146600 -11024.4 -61.3082 349.965 -61.3082 -11302.7 -188.738 337.646 -171.419 -13285.1 GPRESSURE: 146600 823.144 52.2726 57.8592 -65.4895 692.049 30.3764 55.9747 -98.9119 -899.291 PRESSAVG: 146600 645.484 -7.1999 50.2924 -7.1999 520.043 60.7249 37.8534 70.9249 -1146.82 GPRESSAVG: 146600 634.749 0.403438 48.5937 -9.35376 532.347 52.4864 30.8969 89.5478 -1149.26 ENERGY: 146600 6411.9847 12212.0233 5075.3536 241.9418 -113134.9324 1148.4458 3.0106 0.0000 35372.2156 -52669.9570 309.9094 -88042.1727 -52487.0953 310.1901 -11870.7579 205.3008 455636.9895 6.2369 5.9454 SMD 146700 -10.2632 -14.3181 5.0204 0 0 -385.4 PRESSURE: 146700 -11500.7 -17.9854 295.252 -17.9854 -11502 105.992 287.39 121.162 -13526.8 GPRESSURE: 146700 463.401 -89.8792 221.005 -44.2588 521.918 49.7071 256.229 136.642 -1240.61 PRESSAVG: 146700 546.878 6.67236 153.644 6.67236 518.474 38.5887 142.645 54.9774 -1234.36 GPRESSAVG: 146700 551.306 9.28728 151.649 2.67889 514.762 27.0625 136.705 51.1735 -1229.71 ENERGY: 146700 6337.5473 12200.8913 4983.1337 253.1727 -112910.2533 975.5989 1.3353 0.0000 35433.9558 -52724.6183 310.4503 -88158.5741 -52535.4298 309.9286 -12176.5007 -85.0983 456513.7215 -56.3362 -54.5489 SMD 146800 -10.1987 -14.0311 5.16884 0 0 -437.315 PRESSURE: 146800 -11884.4 -116.415 136.932 -116.415 -11537.1 23.1559 126.842 33.1838 -14104.5 GPRESSURE: 146800 96.2183 76.2566 234.276 -17.9891 687.946 48.2582 85.5071 -0.814667 -1616.28 PRESSAVG: 146800 613.444 28.7974 120.35 28.7974 656.998 74.9538 113.622 87.2038 -1292.6 GPRESSAVG: 146800 616.235 18.8319 119.83 33.1189 657.532 90.1459 122.956 81.7391 -1289.66 ENERGY: 146800 6392.0900 12274.3610 5053.4330 243.1237 -113257.8771 1222.7057 0.9344 0.0000 35254.5064 -52816.7228 308.8781 -88071.2293 -52629.4612 310.1065 -12508.6909 -277.3723 456634.2863 -7.3854 -5.2994 SMD 146900 -10.235 -14.2347 4.92973 0 0 -354.595 PRESSURE: 146900 -11828.1 -249.915 91.2351 -249.915 -11305.9 -78.3215 88.0082 -73.349 -12805.3 GPRESSURE: 146900 418.908 -29.8622 -63.328 57.4727 859.833 -63.2393 8.05039 -187.595 -793.384 PRESSAVG: 146900 529.977 -19.8799 207.986 -19.8799 601.814 116.199 202.763 120.267 -1125.56 GPRESSAVG: 146900 531.134 -4.60324 217.769 -16.7386 604.657 113.476 189.033 116.223 -1126.8 ENERGY: 146900 6374.3245 12106.5894 5036.1480 256.0153 -113478.6541 1370.8185 0.5507 0.0000 35539.6307 -52794.5771 311.3761 -88334.2078 -52608.3049 310.4635 -11979.7494 161.7856 456121.9309 2.0772 2.9974 SMD 147000 -10.3147 -14.6856 4.9203 0 0 -351.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 147000 -11356 -176.696 -139.755 -176.696 -11828.4 -244.89 -136.555 -241.629 -13402.8 GPRESSURE: 147000 781.535 -125.75 11.2042 74.9685 483.991 -291.84 -102.378 -195.128 -1172.64 PRESSAVG: 147000 503.402 44.6074 93.0765 44.6074 582.13 -29.7737 90.7303 -26.7171 -1047.59 GPRESSAVG: 147000 509.609 36.7334 84.4603 42.3104 574.27 -35.5551 92.7323 -22.0755 -1047.49 TIMING: 147000 CPU: 3350.68, 0.0228117/step Wall: 3350.68, 0.0228117/step, 37.088 hours remaining, 175.324219 MB of memory 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 6359.0960 12287.1408 5055.8030 255.2531 -113124.6497 1072.5579 0.4221 0.0000 35226.4502 -52867.9267 308.6322 -88094.3768 -52686.3325 310.2843 -12195.7529 30.9613 456307.0156 12.6486 12.1311 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 -10.2472 -14.8661 4.87129 0 0 -334.99 PRESSURE: 147100 -11772.6 361.164 -133.704 361.164 -12006.8 -315.119 -130.569 -307.779 -13182.8 GPRESSURE: 147100 625.991 97.3918 -50.7694 243.428 680.098 -307.384 -99.5334 -290.312 -1086.74 PRESSAVG: 147100 567.319 41.468 110.393 41.468 512.122 -15.1509 111.422 -14.9071 -1065.69 GPRESSAVG: 147100 561.253 42.525 113.093 44.2264 518.196 -12.0251 105.967 -11.5484 -1067.68 ENERGY: 147100 6380.4581 12292.4602 5016.7487 238.7166 -113372.8777 1268.5088 0.6591 0.0000 35389.9942 -52785.3320 310.0651 -88175.3262 -52591.3834 309.6050 -12320.7484 73.1177 455636.8033 4.5837 3.9245 SMD 147200 -10.3506 -15.1508 5.0145 0 0 -385.086 PRESSURE: 147200 -11964.2 146.591 392.262 146.591 -12036 -0.71225 388.326 14.7202 -13180.2 GPRESSURE: 147200 279.313 -146.154 53.3016 146.086 231.869 -121.878 238.686 -134.911 -1267.63 PRESSAVG: 147200 609.562 26.6979 112.452 26.6979 455.147 -97.2305 110.118 -85.9384 -1015.58 GPRESSAVG: 147200 603.101 27.99 102.323 6.47493 456.27 -100.652 121.506 -81.4481 -1025.37 ENERGY: 147200 6471.7993 12327.8035 5000.2887 239.9885 -113165.7636 956.5445 1.0477 0.0000 35295.9891 -52872.3024 309.2415 -88168.2915 -52689.5128 310.0630 -12393.4579 -252.1480 455354.2482 16.3773 11.3352 SMD 147300 -10.3054 -14.9212 4.73856 0 0 -289.574 PRESSURE: 147300 -11431.3 18.429 138.02 18.429 -11591.3 124.864 134.249 141.005 -13138.6 GPRESSURE: 147300 729.912 -102.606 106.515 50.3729 599.646 -37.7065 219.142 79.5637 -1191.46 PRESSAVG: 147300 590.64 7.06705 156.248 7.06705 602.116 -4.64876 153.654 9.81579 -1075.61 GPRESSAVG: 147300 595.599 -3.27126 168.485 26.6615 592.744 11.2139 149.047 -5.02052 -1075.14 ENERGY: 147300 6422.2632 12213.8807 4978.4183 258.7793 -113015.2679 1101.5295 0.8053 0.0000 35168.2424 -52871.3492 308.1223 -88039.5916 -52688.7600 310.1963 -12053.7236 46.0332 455633.7111 39.0488 37.7330 SMD 147400 -10.2619 -14.5086 4.55428 0 0 -225.904 PRESSURE: 147400 -11521 31.7165 -132.894 31.7165 -11523.4 203.958 -129.556 219.472 -13248.5 GPRESSURE: 147400 682.245 198.85 -172.962 126.753 699.05 96.0394 10.1407 258.666 -1107.27 PRESSAVG: 147400 507.131 172.6 174.921 172.6 507.851 103.411 175.979 117.602 -1104.3 GPRESSAVG: 147400 515.976 171.308 174.105 168.252 506.398 93.4216 168.299 128.421 -1090.79 ENERGY: 147400 6336.9216 12302.5093 5046.0188 258.5605 -113171.2764 999.3808 1.2307 0.0000 35376.6141 -52850.0405 309.9479 -88226.6546 -52656.4151 309.7455 -12097.6214 91.3405 455698.3305 -29.7721 -22.8052 SMD 147500 -10.2509 -14.3211 4.89785 0 0 -345.606 PRESSURE: 147500 -11440.8 432.65 132.333 432.65 -11565.6 276.516 136.448 291.327 -12810.9 GPRESSURE: 147500 808.684 235.082 62.0667 13.6455 609.309 29.5204 333.119 335.676 -895.956 PRESSAVG: 147500 549.779 8.44519 -23.8524 8.44519 509.117 11.3496 -20.2838 25.4408 -1068.22 GPRESSAVG: 147500 542.825 14.4831 -19.9538 11.1895 515.376 6.89444 -11.1401 27.1461 -1078.52 ENERGY: 147500 6423.1495 12169.7586 5096.6820 263.7569 -113183.0481 1067.7593 1.1516 0.0000 35332.0836 -52828.7067 309.5577 -88160.7903 -52639.9730 310.2243 -11939.0855 174.0123 456051.4071 -3.1073 -6.7737 SMD 147600 -10.2963 -14.286 5.10946 0 0 -419.467 PRESSURE: 147600 -11956.6 379.483 58.4219 379.483 -11187.2 -19.6481 60.7246 -7.1459 -12403.5 GPRESSURE: 147600 472.827 116.594 121.445 142.452 821.078 80.7082 217.103 61.6392 -528.664 PRESSAVG: 147600 401.483 -1.66472 167.823 -1.66472 471.671 -40.4659 169.719 -27.6089 -917.57 GPRESSAVG: 147600 403.22 -0.366592 162.51 -6.93261 463.27 -37.2298 162.311 -32.2848 -906.543 ENERGY: 147600 6444.0185 12205.1339 5006.4386 246.9058 -113407.9526 1100.9551 0.7221 0.0000 35516.3340 -52887.4446 311.1720 -88403.7786 -52702.8420 310.0833 -11849.1019 255.0803 454684.7421 -14.8054 -13.3510 SMD 147700 -10.2384 -14.2927 4.9602 0 0 -367.96 PRESSURE: 147700 -11878.6 408.842 406.019 408.842 -11456.4 -145.675 410.393 -125.32 -12844.3 GPRESSURE: 147700 419.858 174.466 336.101 301.462 530.705 -160.857 420.238 -61.7537 -937.721 PRESSAVG: 147700 464.293 -83.0697 131.705 -83.0697 529.774 -158.296 135.08 -142.191 -997.144 GPRESSAVG: 147700 467.417 -81.3502 121.431 -76.2319 535.437 -147.915 144.839 -160.34 -999.076 ENERGY: 147700 6469.4213 12248.1037 4978.0663 267.2041 -113290.4944 1131.2438 1.1496 0.0000 35267.5903 -52927.7153 308.9927 -88195.3056 -52748.6686 310.0026 -12059.7626 4.2807 455409.7679 -1.0255 1.2592 SMD 147800 -10.0596 -14.7177 4.84943 0 0 -329.826 PRESSURE: 147800 -11728.1 -43.9018 124.463 -43.9018 -11581.4 -28.8053 139.561 -1.16039 -12968.9 GPRESSURE: 147800 705.494 -239.98 57.7721 10.9946 610.243 5.30032 75.6415 -83.278 -906.347 PRESSAVG: 147800 529.419 51.2865 179.231 51.2865 568.699 -68.4107 189.975 -42.3097 -1008.56 GPRESSAVG: 147800 522.95 43.9783 185.888 60.5588 568.144 -74.6371 183.431 -33.0464 -1012.58 ENERGY: 147800 6434.5124 12253.8937 5043.2482 249.3502 -113373.3909 1303.1151 2.1829 0.0000 35181.8549 -52905.2335 308.2415 -88087.0885 -52719.3746 309.6572 -12092.7827 136.4636 454706.0741 29.8525 26.1697 SMD 147900 -10.2382 -14.7346 5.20268 0 0 -452.892 PRESSURE: 147900 -12292.4 149.687 -25.3087 149.687 -11760.4 -179.394 -9.22445 -152.801 -13479.9 GPRESSURE: 147900 269.622 94.342 -41.3672 65.1214 569.535 -48.1091 122.299 72.2149 -1163.67 PRESSAVG: 147900 517.589 -74.2041 188.106 -74.2041 590.955 -134.12 204.758 -107.89 -1079.15 GPRESSAVG: 147900 522.672 -73.7257 181.891 -75.5299 596.551 -136.699 217.908 -105.362 -1081.02 ENERGY: 147900 6454.3232 12233.3686 4981.7091 252.0367 -113245.2056 1084.1315 1.9055 0.0000 35311.3000 -52926.4309 309.3756 -88237.7309 -52746.5458 309.7294 -12510.8967 -108.1707 456339.8622 9.7998 12.7350 SMD 148000 -10.3659 -14.6808 5.15642 0 0 -437.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 148000 -11441.4 38.0562 168.979 38.0562 -11186.7 -550.553 185.544 -531.592 -12444.1 GPRESSURE: 148000 908.448 -230.784 310.965 -85.4403 1195.38 -151.895 267.619 -158.888 -385.532 PRESSAVG: 148000 513.52 -106.68 186.886 -106.68 516.019 -149.082 202.75 -125.477 -1032.83 GPRESSAVG: 148000 515.542 -101.303 195.703 -116.14 516.737 -140.678 202.328 -122.532 -1034.68 TIMING: 148000 CPU: 3373.43, 0.0227412/step Wall: 3373.43, 0.0227412/step, 36.9671 hours remaining, 175.324219 MB of memory 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 6403.3293 12287.7204 5091.2457 276.6719 -113626.6267 1421.0340 1.5962 0.0000 35292.1839 -52852.8454 309.2082 -88145.0293 -52669.7369 310.4114 -11690.7139 572.7667 455476.6077 -1.0963 -0.7991 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 -9.9931 -14.5447 4.85942 0 0 -334.341 PRESSURE: 148100 -11082 -42.0847 373.407 -42.0847 -11826.3 -402.184 386.172 -394.935 -12991.1 GPRESSURE: 148100 1109.89 97.9468 175.235 -176.751 712.804 -130.941 156.632 -167.691 -956.33 PRESSAVG: 148100 504.45 37.8713 227.649 37.8713 620.944 -203.99 244.906 -191.599 -1100.98 GPRESSAVG: 148100 498.499 38.3591 230.976 33.593 616.516 -212.105 239.231 -188.134 -1102.61 ENERGY: 148100 6432.9600 12448.6582 4958.2682 253.8273 -113812.4607 1467.8116 1.6337 0.0000 35362.8196 -52886.4821 309.8270 -88249.3016 -52707.6863 310.3045 -11966.4955 288.7864 455314.5448 8.1380 4.1360 SMD 148200 -10.2267 -14.5367 4.99158 0 0 -380.597 PRESSURE: 148200 -12469.4 -180.141 25.4454 -180.141 -11986.8 -255.009 38.3814 -238.416 -13558.6 GPRESSURE: 148200 -168.571 -92.3604 62.2451 -2.4942 367.723 -67.0463 29.0853 18.7841 -1363.99 PRESSAVG: 148200 579.619 -38.824 119.85 -38.824 560.59 -181.843 133.47 -173.006 -1134.72 GPRESSAVG: 148200 580.148 -35.2239 115.982 -35.2442 562.829 -188.269 135.963 -170.401 -1127.79 ENERGY: 148200 6459.3956 12205.8901 5032.0336 255.9366 -113485.3573 1233.7131 1.0182 0.0000 35395.7481 -52901.6220 310.1155 -88297.3701 -52717.4965 311.1089 -12671.6135 -388.2790 455668.2062 1.8282 5.0620 LDB: ============= START OF LOAD BALANCING ============== 3386.63 LDB: ============== END OF LOAD BALANCING =============== 3386.63 SMD 148300 -10.3379 -14.8934 5.0864 0 0 -413.885 PRESSURE: 148300 -11402.3 84.8938 130.957 84.8938 -12415.2 -68.6227 141.073 -56.3337 -13471.9 GPRESSURE: 148300 677.539 -167.551 198.499 117.48 110.947 -150.462 192.948 -201.479 -1376.59 PRESSAVG: 148300 597.969 8.6608 171.434 8.6608 538.762 -115.453 183.295 -104.932 -1048.02 GPRESSAVG: 148300 605.612 -5.20156 176.111 10.3175 541.556 -102.693 175.695 -119.865 -1050.17 ENERGY: 148300 6424.4511 12307.6100 5013.6748 251.8715 -113487.1465 1167.4363 0.7601 0.0000 35391.9639 -52929.3788 310.0824 -88321.3427 -52753.5003 310.4412 -12429.7836 -196.0343 454471.8382 29.5700 32.3329 LDB: ============= START OF LOAD BALANCING ============== 3388.91 LDB: TIME 3388.91 LOAD: AVG 1.54662 MAX 1.6039 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27124 LDB: TIME 3388.91 LOAD: AVG 1.54662 MAX 1.6039 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27124 LDB: ============== END OF LOAD BALANCING =============== 3388.91 SMD 148400 -10.3542 -14.9921 4.96838 0 0 -373.235 PRESSURE: 148400 -11622.4 -110.648 -119.76 -110.648 -11939.5 11.8305 -106.394 23.6351 -13520.7 GPRESSURE: 148400 376.57 -258.815 -7.15172 -338.049 239.037 -177.187 48.0882 55.0626 -1597.07 PRESSAVG: 148400 614.593 1.74979 69.1734 1.74979 455.621 -171.179 82.6109 -155.29 -976.382 GPRESSAVG: 148400 611.551 9.54921 73.4051 -0.649219 446.206 -174.973 83.4201 -151.143 -979.436 ENERGY: 148400 6363.5282 12362.7815 5033.7419 218.7829 -113471.9596 1090.6712 1.6497 0.0000 35442.4566 -52958.3477 310.5248 -88400.8043 -52769.4448 310.7286 -12360.9013 -327.1559 455258.0342 31.2772 26.1067 SMD 148500 -10.0753 -14.3703 4.95401 0 0 -368.589 PRESSURE: 148500 -11398.6 109.534 -75.1718 109.534 -11721.6 -92.3393 -68.1276 -85.9334 -13296.9 GPRESSURE: 148500 578.339 99.9964 55.6608 123.685 604.403 78.0391 24.9253 -142.82 -1190.25 PRESSAVG: 148500 630.766 46.2602 28.5295 46.2602 466.437 -83.7863 38.6248 -72.9538 -1177.65 GPRESSAVG: 148500 631.879 55.453 23.7466 48.0259 469.513 -76.0618 41.3762 -69.6674 -1175.1 ENERGY: 148500 6348.4079 12286.6750 4995.3538 228.8550 -113254.7162 966.5743 1.0497 0.0000 35405.7716 -53022.0289 310.2034 -88427.8005 -52829.5007 310.6692 -12139.0428 -2.5034 454909.2082 -26.8143 -24.5677 SMD 148600 -10.0651 -14.5528 4.90533 0 0 -352.026 PRESSURE: 148600 -11203.3 137.693 192.113 137.693 -12113.5 258.088 206.003 261.946 -12970.4 GPRESSURE: 148600 802.056 60.3463 -13.2791 235.675 336.414 123.162 144.796 164.237 -1100.98 PRESSAVG: 148600 722.391 33.2608 220.022 33.2608 457.731 -94.822 227.347 -92.4247 -1122.64 GPRESSAVG: 148600 717.242 23.5999 208.473 30.1755 468.482 -96.4993 231.555 -89.9202 -1126.97 ENERGY: 148600 6361.9961 12287.0422 5027.8396 247.5710 -113264.4321 960.2874 1.4637 0.0000 35399.9641 -52978.2681 310.1525 -88378.2322 -52793.4405 309.6992 -12095.7179 12.4954 455454.1872 19.1607 19.5855 SMD 148700 -9.99274 -14.3792 4.85845 0 0 -336.088 PRESSURE: 148700 -11627.8 -165.574 -14.9506 -165.574 -11669.3 -298.032 0.974338 -290.139 -13431.4 GPRESSURE: 148700 632.819 -19.3183 24.5864 -72.861 817.581 -159.493 -26.8533 -52.622 -1083.53 PRESSAVG: 148700 671.273 -63.0773 46.8225 -63.0773 488.635 -37.2384 63.0379 -30.8678 -1181.66 GPRESSAVG: 148700 679.51 -63.9878 60.6269 -57.8745 478.885 -38.4684 57.6405 -31.4607 -1170.43 ENERGY: 148700 6408.6832 12364.2849 5046.9531 257.0640 -113590.6835 1407.4106 2.1976 0.0000 35195.1750 -52908.9152 308.3582 -88104.0902 -52725.5962 309.7387 -12242.8263 122.2885 454457.1572 -7.2509 -4.0103 SMD 148800 -9.99631 -14.4187 4.81856 0 0 -322.576 PRESSURE: 148800 -11405.5 -6.17697 234.935 -6.17697 -11411.2 -58.7768 246.984 -52.449 -13144.3 GPRESSURE: 148800 589.49 106.436 -5.41417 79.6406 849.434 185.943 161.245 102.885 -958.092 PRESSAVG: 148800 632.725 -50.864 4.65672 -50.864 577.355 -90.0125 18.9624 -82.6757 -1257.36 GPRESSAVG: 148800 633.131 -59.5477 7.47089 -53.3185 569.061 -96.237 17.7835 -81.0779 -1255.16 ENERGY: 148800 6382.3951 12220.3501 5006.4061 241.2532 -113408.6262 1083.2880 1.4833 0.0000 35612.1786 -52861.2719 312.0118 -88473.4505 -52669.8651 310.0532 -11987.0083 160.2773 454172.3519 -15.7584 -17.6565 SMD 148900 -9.87068 -14.6302 5.0129 0 0 -390.439 PRESSURE: 148900 -11924.2 -213.452 362.76 -213.452 -11990.2 -152.074 369.957 -147.585 -13499.8 GPRESSURE: 148900 228.911 -235.259 162.724 -239.396 234.874 -148.649 259.014 -54.9017 -1308.28 PRESSAVG: 148900 598.765 -15.6661 197.246 -15.6661 564.854 -50.6209 208.205 -46.0985 -1135.01 GPRESSAVG: 148900 596.595 -8.97889 189.657 -15.8656 567.886 -37.7603 208.483 -51.6231 -1146.27 ENERGY: 148900 6503.2456 12237.8855 5083.5302 235.2343 -113255.6080 1001.8016 0.4896 0.0000 35367.5715 -52825.8497 309.8687 -88193.4212 -52641.4888 309.5573 -12471.3845 -281.4974 454994.2464 9.5379 6.0693 SMD 149000 -10.3197 -14.504 4.92463 0 0 -360.119 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 149000 -12088.6 -137.142 562.589 -137.142 -11541.7 221.356 567.19 222.816 -13855.8 GPRESSURE: 149000 333.187 -284.209 293.93 -93.4592 518.509 100.409 242.673 -4.0082 -1569.56 PRESSAVG: 149000 695.729 -94.91 123.198 -94.91 633.42 -3.75268 127.978 1.49444 -1297.89 GPRESSAVG: 149000 693.659 -85.0896 117.818 -102.486 638.907 -15.87 128.914 4.31573 -1293.39 TIMING: 149000 CPU: 3396.19, 0.0227643/step Wall: 3396.19, 0.0227644/step, 36.9984 hours remaining, 175.324219 MB of memory 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 6510.4144 12280.5223 5055.7895 252.5421 -113425.3800 1244.2876 0.2924 0.0000 35041.1532 -53040.3784 307.0088 -88081.5316 -52853.8021 310.2435 -12495.3958 -239.2869 455363.6123 10.4195 13.0599 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 -9.99586 -14.5088 5.11057 0 0 -425.064 PRESSURE: 149100 -11122.5 -77.4151 377.584 -77.4151 -11393.6 156.061 388.509 164.464 -13086.8 GPRESSURE: 149100 1147.81 -295.341 383.937 -184.51 804.235 75.8312 341.417 194.911 -902.779 PRESSAVG: 149100 747.184 -8.0958 184.844 -8.0958 526.25 -100.544 194.735 -95.9032 -1182.72 GPRESSAVG: 149100 749.538 -12.2157 187.966 -5.42275 525.339 -101.386 197.862 -102.048 -1191.06 ENERGY: 149100 6494.5297 12171.0483 5018.6530 250.4469 -113698.0036 1332.5573 0.9053 0.0000 35421.8107 -53008.0524 310.3439 -88429.8631 -52824.9834 310.1780 -11867.6335 349.7538 454324.2908 30.2392 27.9396 SMD 149200 -9.9678 -14.4666 4.81395 0 0 -322.366 PRESSURE: 149200 -11964.9 119.524 431.45 119.524 -11771.6 82.1754 440.187 86.0478 -13273.3 GPRESSURE: 149200 427.581 125.869 242.334 -1.54456 343.284 167.765 302.231 45.4507 -1222.83 PRESSAVG: 149200 741.527 -51.7469 195.223 -51.7469 470.102 38.4866 205.825 45.8907 -1221.45 GPRESSAVG: 149200 744.013 -38.7613 208.211 -53.5548 466.552 40.2028 189.845 45.6442 -1214.18 ENERGY: 149200 6485.9522 12265.3262 5005.9174 251.2498 -113173.1125 921.8756 0.7396 0.0000 35169.8676 -53072.1841 308.1365 -88242.0517 -52883.4335 309.4575 -12336.6084 -150.6560 455350.4186 -3.2747 -1.2047 SMD 149300 -10.0372 -14.2665 4.87085 0 0 -342.48 PRESSURE: 149300 -11850.7 15.5694 471.831 15.5694 -12141 92.0615 498.804 106.872 -13069.4 GPRESSURE: 149300 611.171 -11.6024 456.63 22.7367 282.515 277.525 341.397 -39.5709 -820.539 PRESSAVG: 149300 669.252 -111.856 134.052 -111.856 458.267 101.309 150.311 108.958 -1204.87 GPRESSAVG: 149300 666.378 -122.601 131.416 -102.968 460.842 102.351 163.62 116.209 -1206.09 ENERGY: 149300 6412.8269 12211.5406 5037.2795 270.5109 -113607.9597 1187.5544 3.0558 0.0000 35375.3711 -53109.8205 309.9370 -88485.1915 -52914.1657 309.4139 -12353.7073 24.3823 455240.0369 -25.7830 -26.2914 SMD 149400 -10.0436 -14.3786 5.29879 0 0 -491.491 PRESSURE: 149400 -11568.3 -454.043 126.335 -454.043 -11957.5 -153.791 147.277 -137.224 -13726.9 GPRESSURE: 149400 575.171 -356.049 -8.047 -397.637 329.19 -23.6683 38.1903 32.336 -1385.47 PRESSAVG: 149400 659.491 -102.136 130.47 -102.136 626.365 73.3269 153.49 86.1465 -1184.08 GPRESSAVG: 149400 656.745 -94.2588 115.695 -104.652 624.515 70.0739 156.521 92.827 -1175.76 ENERGY: 149400 6509.1466 12326.4105 5053.7957 241.3389 -113297.2190 940.7144 2.0149 0.0000 35119.9735 -53103.8245 307.6994 -88223.7980 -52924.1939 309.1218 -12417.5743 -160.3703 456188.0626 33.9242 35.1663 SMD 149500 -10.1971 -14.8623 4.94703 0 0 -369.637 PRESSURE: 149500 -11524.6 -284.333 141.558 -284.333 -11533.6 -140.165 153.947 -124.097 -13573.7 GPRESSURE: 149500 705.12 1.09672 197.692 -102.429 853.289 92.6545 113.658 -41.9498 -1154.4 PRESSAVG: 149500 619.074 -41.2583 205.362 -41.2583 491.969 -68.233 221.129 -52.967 -1187.16 GPRESSAVG: 149500 621.153 -47.862 219.356 -46.9511 496.174 -59.8312 221.126 -66.2821 -1184.23 ENERGY: 149500 6422.1449 12295.7658 5057.5878 248.9870 -113748.1596 1294.9740 1.2501 0.0000 35324.6343 -53102.8157 309.4925 -88427.4500 -52911.4442 309.0380 -12210.6528 134.6698 455061.3192 -25.3708 -22.3015 SMD 149600 -10.169 -14.807 5.09311 0 0 -420.734 PRESSURE: 149600 -11627.3 -19.7761 256.603 -19.7761 -11685.1 24.996 270.477 38.6827 -13054.7 GPRESSURE: 149600 856.091 78.3643 183.986 11.7174 676.918 2.21997 246.352 -4.28534 -760.104 PRESSAVG: 149600 647.062 -155.963 134.294 -155.963 566.308 14.8364 144.86 28.8966 -1245.17 GPRESSAVG: 149600 642.024 -149.579 130.036 -154.218 568.863 3.81708 140.856 30.1612 -1254.08 ENERGY: 149600 6417.7411 12339.0123 5015.8088 234.2101 -113725.5728 1203.5269 1.0656 0.0000 35294.5345 -53219.6734 309.2288 -88514.2079 -53031.3685 308.9229 -12122.3899 257.6351 455269.8876 -10.6004 -14.3987 SMD 149700 -10.2343 -14.6374 5.19542 0 0 -456.624 PRESSURE: 149700 -11942.5 -127.837 143.479 -127.837 -11949.6 1.873 162.975 20.6471 -13156.9 GPRESSURE: 149700 562.854 13.7051 -21.4978 8.02376 362.136 43.0427 92.6655 165.714 -957.71 PRESSAVG: 149700 690.954 -70.2511 123.292 -70.2511 430.064 -16.7002 140.789 -1.98244 -1077.64 GPRESSAVG: 149700 690.694 -80.6872 116.852 -74.7442 431.047 -7.44232 141.147 -0.415668 -1085.26 ENERGY: 149700 6406.0666 12272.6168 5027.7147 240.2187 -113618.4815 1272.6613 2.0521 0.0000 35067.7764 -53329.3750 307.2420 -88397.1514 -53146.5971 309.3957 -12349.6874 -10.9069 454620.8365 14.4595 12.1609 SMD 149800 -10.005 -14.1558 5.04811 0 0 -405.797 PRESSURE: 149800 -11765.9 -150.633 107.856 -150.633 -12148.9 120.085 121.324 133.351 -13454.8 GPRESSURE: 149800 523.807 -84.2616 213.938 45.8612 197.174 364.185 274.747 76.0312 -1442.95 PRESSAVG: 149800 657.599 35.7716 235.09 35.7716 565.59 77.1834 251.951 93.8141 -1262.15 GPRESSAVG: 149800 649.721 38.8382 238.785 39.575 557.985 75.0167 245.108 100.074 -1255.41 ENERGY: 149800 6478.2594 12239.3313 5009.8946 245.8595 -113672.4299 1306.0726 1.8086 0.0000 35100.9921 -53290.2117 307.5331 -88391.2038 -53106.8448 308.9375 -12456.5215 -240.6577 456119.5619 -12.9868 -15.9010 SMD 149900 -9.72839 -13.9531 4.84048 0 0 -334.014 PRESSURE: 149900 -11289.6 18.1474 6.76674 18.1474 -11739.3 -81.9328 23.432 -76.5665 -13135.5 GPRESSURE: 149900 611.025 -120.824 204.219 -84.2255 589.111 -26.7305 269.091 1.78066 -1084.75 PRESSAVG: 149900 638.349 -1.14262 126.206 -1.14262 495.941 -10.7629 143.702 -4.63905 -1086.63 GPRESSAVG: 149900 646.303 -6.47403 124.77 4.5936 503.947 -21.3936 161.807 -3.81848 -1089.17 ENERGY: 149900 6363.0983 12299.7245 5065.3299 250.6830 -113887.1021 1348.5811 1.3152 0.0000 35349.2108 -53209.1594 309.7078 -88558.3702 -53028.4363 309.8579 -12054.8072 38.4612 455944.6806 15.8876 20.3600 SMDTITLE: TS CURRENT_POSITION FORCE SMD 150000 -10.1911 -13.9802 4.92104 0 0 -362.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 150000 -11147.3 124.506 334.988 124.506 -11778.9 -29.6342 349.905 -24.0731 -12698.3 GPRESSURE: 150000 1225.84 -117.448 389.692 -223.183 794.985 84.286 151.546 100.312 -579.805 PRESSAVG: 150000 615.856 -40.7299 209.837 -40.7299 485.939 -121.586 225.318 -119.363 -1072.95 GPRESSAVG: 150000 611.743 -37.2526 218.147 -45.3024 479.829 -118.566 210.434 -120.104 -1069.14 TIMING: 150000 CPU: 3418.98, 0.0227882/step Wall: 3418.98, 0.0227882/step, 37.0308 hours remaining, 175.324219 MB of memory 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 6345.0421 12468.6854 4998.0723 243.3615 -113881.7999 1424.0456 2.1947 0.0000 35259.8881 -53140.5103 308.9252 -88400.3984 -52948.8936 310.2541 -11874.8460 480.3411 454418.9889 9.6161 7.4778 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 -10.587 -14.2461 5.36043 0 0 -515.336 PRESSURE: 150100 -11703.4 81.8781 385.197 81.8781 -11794.4 -606.111 401.842 -593.47 -13705.2 GPRESSURE: 150100 572.462 50.9895 337.459 -159.746 374.329 -286.33 407.653 -419.738 -1521.06 PRESSAVG: 150100 574.451 49.94 226.971 49.94 376.235 -108.4 240.411 -99.8473 -930.074 GPRESSAVG: 150100 584.352 41.2108 222.143 52.4434 374.896 -97.7115 229.697 -105.763 -930.256 ENERGY: 150100 6366.4700 12347.0637 5036.8639 245.6398 -113632.5332 1102.3408 2.1202 0.0000 35323.2024 -53208.8324 309.4799 -88532.0348 -53017.9530 309.8715 -12401.0266 -191.4233 455434.9734 6.8708 9.6642 SMD 150200 -10.5952 -14.8584 5.05398 0 0 -409.223 PRESSURE: 150200 -11407.1 -102.617 125.386 -102.617 -11534 -49.3873 143.568 -43.0369 -13239 GPRESSURE: 150200 932.22 -124.951 122.876 -182.867 450.855 -19.0361 204.885 -156.136 -1244.93 PRESSAVG: 150200 618.866 -71.4654 191.312 -71.4654 524.413 -175.571 207.708 -162.532 -1116.05 GPRESSAVG: 150200 613.317 -67.4151 183.525 -63.17 517.67 -184.64 219.213 -161.764 -1119.73 ENERGY: 150200 6499.2624 12333.7795 5057.4238 256.2027 -113685.3465 1053.0990 1.3662 0.0000 35256.0003 -53228.2126 308.8911 -88484.2130 -53040.1836 309.3936 -12060.0346 46.0468 454262.8213 9.0748 3.7522 SMD 150300 -10.7677 -15.4353 4.97407 0 0 -381.811 PRESSURE: 150300 -11490.6 -221.666 309.079 -221.666 -11924.8 -30.6854 322.056 -20.4361 -13413.1 GPRESSURE: 150300 778.107 -121.022 222.991 -175.707 383.297 -91.4497 365.148 -181.914 -1152.11 PRESSAVG: 150300 720.497 -102.331 124.268 -102.331 381.863 -100.048 140.609 -91.5938 -1107.4 GPRESSAVG: 150300 718.131 -103.33 143.55 -107.748 388.008 -103.01 134.45 -90.7171 -1109.59 ENERGY: 150300 6356.4527 12338.5398 5040.3999 250.4360 -113569.2879 1104.4681 1.1353 0.0000 35236.4879 -53241.3683 308.7202 -88477.8561 -53054.1481 309.3330 -12276.2000 3.0971 454550.8021 -1.6802 -1.1508 SMD 150400 -10.4173 -15.0418 4.69568 0 0 -285.448 PRESSURE: 150400 -11875.2 372.503 247.775 372.503 -12327.4 -66.3176 256.824 -50.6642 -13173.4 GPRESSURE: 150400 339.903 155.693 187.661 241.619 -10.0739 -25.4224 221.125 -70.0143 -1018.12 PRESSAVG: 150400 582.859 -120.198 140.587 -120.198 521.226 -0.0360838 151.914 11.9594 -1081.99 GPRESSAVG: 150400 572.325 -109.276 132.834 -109.563 526.719 3.72106 156.547 11.4558 -1080.14 ENERGY: 150400 6476.6861 12332.9452 5011.9551 242.7243 -113502.5866 801.2808 1.5761 0.0000 35359.6236 -53275.7953 309.7990 -88635.4189 -53081.8119 309.3263 -12458.6880 -229.4297 453976.2149 7.3656 6.3006 SMD 150500 -10.3015 -14.7336 4.92589 0 0 -365.769 PRESSURE: 150500 -11441.2 -3.34815 299.52 -3.34815 -11367.4 -135.767 306.658 -111.055 -12861.1 GPRESSURE: 150500 664.003 33.345 256.605 -50.4707 921.659 -147.321 360.497 -62.3321 -893.774 PRESSAVG: 150500 605.446 -87.9752 137.893 -87.9752 451.031 -150.363 148.368 -127.578 -1078.51 GPRESSAVG: 150500 609.643 -83.9816 138.745 -99.2728 442.176 -151.476 146.246 -133.052 -1078.78 ENERGY: 150500 6489.2889 12367.8049 5048.0855 252.6806 -113657.8615 1162.0312 1.4462 0.0000 35225.7547 -53110.7694 308.6262 -88336.5241 -52929.7575 309.9119 -11889.9145 230.6295 453423.5000 -7.3460 -8.9862 SMD 150600 -9.57074 -14.1783 5.10471 0 0 -428.237 PRESSURE: 150600 -11295.7 -338.717 141.144 -338.717 -11634.2 -80.3973 149.914 -54.0496 -12931.1 GPRESSURE: 150600 875.914 -231.294 173.523 -140.948 545.349 -80.0675 81.0193 -48.2441 -1021.96 PRESSAVG: 150600 694.868 -56.6486 145.496 -56.6486 512.134 -62.2413 154.71 -36.1258 -1134.29 GPRESSAVG: 150600 692.071 -62.9905 130.482 -51.2686 518.422 -57.8528 157.342 -32.1736 -1139.54 ENERGY: 150600 6469.4306 12315.4834 5067.3073 237.5081 -113599.7240 1068.2510 1.7450 0.0000 35332.0807 -53107.9179 309.5577 -88439.9986 -52916.6250 309.5936 -11953.6524 133.1016 455497.1836 24.2379 23.6520 SMD 150700 -9.33471 -14.1667 4.80657 0 0 -325.012 PRESSURE: 150700 -11650.9 -231.517 50.6734 -231.517 -11534.8 -50.494 57.3926 -30.2881 -13362.4 GPRESSURE: 150700 514.203 -213.017 13.6016 135.294 586.595 28.3152 83.555 89.0709 -1271.95 PRESSAVG: 150700 516.285 -64.478 152.003 -64.478 601.554 22.3501 159.575 46.3659 -1160.75 GPRESSAVG: 150700 531.914 -68.5863 166.249 -66.9407 596.853 27.0416 150.795 53.0519 -1151.05 ENERGY: 150700 6454.8408 12254.9697 5085.9683 247.1302 -113602.6666 1125.2568 1.7469 0.0000 35476.3936 -52956.3602 310.8221 -88432.7538 -52770.5653 309.9008 -12182.6844 -57.0499 455115.0695 -14.3027 -7.4260 SMD 150800 -9.5969 -14.6747 4.82109 0 0 -330.403 PRESSURE: 150800 -11170.2 -146.139 -91.8294 -146.139 -11696 -129.659 -81.9821 -114.055 -13504.4 GPRESSURE: 150800 723.942 -181.416 -81.3979 -96.2314 783.128 -103.847 -72.6735 92.4526 -1341.62 PRESSAVG: 150800 506.453 -33.3927 114.316 -33.3927 694.173 115.415 122.437 135.024 -1113.41 GPRESSAVG: 150800 493.908 -47.0122 111.375 -31.7477 700.044 110.54 122.694 124.116 -1114.53 ENERGY: 150800 6490.9209 12403.8489 5062.8240 254.0296 -113620.5506 1191.4994 1.0924 0.0000 35198.6169 -53017.7185 308.3884 -88216.3353 -52829.2162 310.3526 -12123.5274 55.1506 454115.4211 29.0727 26.4758 SMD 150900 -10.2884 -14.2832 5.11479 0 0 -432.782 PRESSURE: 150900 -11715.5 -368.171 450.434 -368.171 -11765.4 -3.19946 458.806 27.0299 -13472.8 GPRESSURE: 150900 573.801 -261.228 283.03 -187.763 589.032 32.7055 266.092 125.452 -1072.02 PRESSAVG: 150900 449.914 -42.5629 141.946 -42.5629 511.258 32.6812 149.953 55.3641 -1027.43 GPRESSAVG: 150900 459.111 -29.2791 128.637 -43.2903 513.793 29.1735 164.793 56.4154 -1025.81 ENERGY: 150900 6469.1223 12347.3908 4984.2510 234.2727 -113427.2486 1070.5027 1.8813 0.0000 35384.9858 -52934.8420 310.0212 -88319.8278 -52739.7020 309.8985 -12317.8915 30.2708 454313.0940 -22.0868 -17.6360 SMD 151000 -10.5716 -13.9676 5.06912 0 0 -417.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 151000 -11613.8 -610.774 403.426 -610.774 -11673.3 64.6898 409.537 97.5699 -12883.6 GPRESSURE: 151000 739.289 -375.751 354.547 -208.25 537.699 214.068 296.808 179.805 -848.92 PRESSAVG: 151000 468.471 -31.1955 131.204 -31.1955 560.594 44.7227 137.246 73.1212 -972.996 GPRESSAVG: 151000 469.177 -31.2831 136.823 -30.722 553.25 47.7726 139.912 74.2203 -974.001 TIMING: 151000 CPU: 3441.72, 0.0227377/step Wall: 3441.72, 0.0227377/step, 36.9425 hours remaining, 175.324219 MB of memory 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 6503.8974 12393.5837 5055.5624 267.8639 -113330.5488 1115.4905 2.5758 0.0000 35076.1107 -52915.4643 307.3151 -87991.5751 -52731.9621 309.5053 -12056.9013 142.6894 455147.1976 18.6899 16.1419 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 -10.1962 -13.9531 4.35404 0 0 -169.196 PRESSURE: 151100 -11949.2 -48.3243 100.664 -48.3243 -11678.2 183.739 103.567 212.664 -13126.2 GPRESSURE: 151100 506.409 154.53 196.011 -150.669 569.592 106.034 123.249 203.511 -827.398 PRESSAVG: 151100 494.928 -183.312 115.272 -183.312 466.253 51.6829 118.919 84.9653 -1041.47 GPRESSAVG: 151100 489.439 -180.242 122.75 -194.162 470.649 43.1781 111.548 79.6765 -1051.49 ENERGY: 151100 6496.6608 12378.7563 5084.7238 248.0097 -113446.0621 1133.0791 2.7852 0.0000 35165.2535 -52936.7937 308.0961 -88102.0472 -52747.0724 309.5603 -12251.2200 82.8680 454509.1473 -26.7628 -30.4685 SMD 151200 -9.99627 -14.2508 4.54635 0 0 -236.349 PRESSURE: 151200 -11383.2 -124.922 115.866 -124.922 -11689.3 -46.2852 119.31 -11.0784 -12679.3 GPRESSURE: 151200 1099.72 -40.6608 -59.0838 -116.763 552.95 70.4094 -33.5016 91.3468 -323.377 PRESSAVG: 151200 613.769 -122.93 66.8507 -122.93 479.667 63.4793 69.0501 95.9735 -1114.6 GPRESSAVG: 151200 615.268 -127.824 66.4927 -111.6 470.848 70.5964 68.2908 99.1362 -1107.39 ENERGY: 151200 6495.8904 12110.6493 5078.2429 243.4648 -113726.4276 1386.1811 2.8416 0.0000 35467.4913 -52941.6663 310.7441 -88409.1576 -52752.2050 309.9950 -11917.2889 443.0992 454076.5178 -7.0547 -7.0908 SMD 151300 -10.657 -13.7742 5.2924 0 0 -495.871 PRESSURE: 151300 -11811.8 147.314 458.348 147.314 -11671.5 -200.438 475.035 -166.825 -12866.7 GPRESSURE: 151300 356.562 6.93728 206.166 59.0236 287.68 0.92101 312.154 -11.791 -1186.14 PRESSAVG: 151300 561.969 -107.872 202.2 -107.872 536.662 12.3515 211.923 47.4131 -1081.81 GPRESSAVG: 151300 558.493 -104.048 206.068 -111.787 537.419 18.223 206.809 54.395 -1086.82 ENERGY: 151300 6451.3914 12313.7223 5009.1170 258.3345 -113707.5640 1151.0477 5.1787 0.0000 35549.1050 -52969.6674 311.4591 -88518.7724 -52775.5715 310.3520 -12116.6504 -180.6323 454001.4572 5.6070 3.0323 SMD 151400 -10.7202 -13.3593 5.01331 0 0 -399.264 PRESSURE: 151400 -10987.4 -58.5937 514.43 -58.5937 -11397.5 83.698 521.242 106.224 -13278.9 GPRESSURE: 151400 1227.78 -281.657 244.2 -104.251 748.388 -129.232 365.527 -34.761 -921.179 PRESSAVG: 151400 609.302 -141.935 176.129 -141.935 517.039 39.0363 189.776 68.8105 -1099.27 GPRESSAVG: 151400 616.023 -144.221 166.783 -141.514 521.674 35.1109 194.672 65.6477 -1094.84 ENERGY: 151400 6484.3101 12199.7048 5010.5804 241.7599 -113599.2028 1395.9609 2.1023 0.0000 35312.8037 -52951.9807 309.3888 -88264.7844 -52764.1333 310.0367 -11887.9656 351.6643 454831.4552 9.0241 14.2851 SMD 151500 -10.2917 -12.916 4.70495 0 0 -292.49 PRESSURE: 151500 -11552.2 48.3872 -92.1247 48.3872 -12074.4 -7.30476 -89.4944 10.2126 -13256.5 GPRESSURE: 151500 439.631 27.3819 -0.820913 -111.246 415.056 2.42939 -91.5989 -90.1602 -1225.96 PRESSAVG: 151500 562.579 -65.4107 60.6087 -65.4107 518.894 0.146239 64.8522 18.4229 -1237.27 GPRESSAVG: 151500 557.983 -71.4409 68.3159 -67.9997 526.883 -5.54031 62.9504 14.148 -1232.36 ENERGY: 151500 6519.3891 12329.0282 5049.6791 260.2594 -113448.3235 1119.9577 0.7913 0.0000 35208.8978 -52960.3208 308.4785 -88169.2187 -52772.0908 310.2481 -12294.3936 -123.7584 454744.0622 -51.9309 -49.1661 SMD 151600 -10.1573 -12.7983 4.5475 0 0 -238.141 PRESSURE: 151600 -12012.7 90.5251 -272.313 90.5251 -12447.5 263.794 -267.602 284.864 -13351.4 GPRESSURE: 151600 311.276 121.94 -206.398 153.396 -23.4531 -96.8558 -57.7817 82.9311 -1369.24 PRESSAVG: 151600 660.759 -70.1206 26.5706 -70.1206 453.236 133.477 30.2171 151.894 -1047.72 GPRESSAVG: 151600 658.335 -64.643 35.1719 -60.9702 451.871 135.782 39.6087 156.993 -1048.53 ENERGY: 151600 6497.7940 12265.3203 5018.8325 245.2479 -113127.1877 858.3150 1.2910 0.0000 35315.1591 -52925.2279 309.4095 -88240.3870 -52736.5172 310.3962 -12603.8499 -360.4714 456408.2720 22.0911 20.5593 SMD 151700 -10.3433 -13.0077 4.68036 0 0 -284.641 PRESSURE: 151700 -11438.5 -78.3055 387.258 -78.3055 -11525.1 -91.2677 387.226 -69.2795 -13147.2 GPRESSURE: 151700 806.664 54.2357 299.134 99.1774 533.438 33.7544 374.079 -183.606 -1215.33 PRESSAVG: 151700 640.374 -37.6354 109.152 -37.6354 451.846 21.1664 113.103 41.47 -1113.45 GPRESSAVG: 151700 652.892 -39.1999 93.4561 -44.8132 440.123 29.3692 111.617 51.0453 -1123.77 ENERGY: 151700 6447.2696 12420.2137 5059.4912 266.1215 -113422.7629 1217.6472 1.5768 0.0000 35146.0855 -52864.3574 307.9281 -88010.4429 -52676.3816 309.8064 -12036.9394 41.5915 455487.2831 -7.0765 -10.2498 SMD 151800 -10.332 -13.6133 4.99168 0 0 -393.141 PRESSURE: 151800 -11704 -405.962 -151.943 -405.962 -11811.5 250.314 -148.251 271.665 -13119.4 GPRESSURE: 151800 645.063 -312.954 -182.781 -262.605 457.796 105.598 114.561 71.0065 -1300.6 PRESSAVG: 151800 629.819 5.88534 96.9925 5.88534 559.532 57.4361 98.4919 81.947 -1159.87 GPRESSAVG: 151800 622.372 6.5116 105.372 9.76277 560.768 48.2168 95.0565 82.2412 -1153.29 ENERGY: 151800 6414.5833 12338.0666 4938.2487 231.1499 -113349.5933 1201.0483 1.2658 0.0000 35317.7471 -52907.4834 309.4321 -88225.2306 -52720.9944 310.4648 -12211.6215 -65.9141 455437.6838 9.8286 9.9503 SMD 151900 -10.3593 -14.1399 4.97697 0 0 -388.377 PRESSURE: 151900 -12060 38.0557 14.6198 38.0557 -11806.2 33.6055 21.2256 54.8303 -13773.7 GPRESSURE: 151900 119.206 -63.7043 107.099 -70.373 392.741 125.931 155.382 -31.1799 -1496.04 PRESSAVG: 151900 681.814 -88.7414 34.0246 -88.7414 526.274 131.312 40.446 151.511 -1102.6 GPRESSAVG: 151900 676.59 -83.0434 37.7242 -93.2849 523.839 131.839 41.8928 145.6 -1100.62 ENERGY: 151900 6408.4311 12358.0770 5030.2793 234.5037 -113245.8768 903.9391 1.6754 0.0000 35425.5539 -52883.4174 310.3767 -88308.9713 -52690.2421 310.1791 -12546.6170 -328.0311 456031.1677 35.1641 33.2711 SMD 152000 -10.3181 -14.6392 4.75652 0 0 -312.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 152000 -11318.3 109.17 191.996 109.17 -11136.2 -155.551 194.694 -132.072 -13165.4 GPRESSURE: 152000 1009.3 -56.823 154.631 -62.6216 945.164 183.097 152.02 219.314 -548.152 PRESSAVG: 152000 647.221 -24.8433 183.498 -24.8433 519.847 -11.0092 187.387 11.6258 -1155.75 GPRESSAVG: 152000 658.913 -34.2133 175.96 -21.3847 521.19 -4.10565 180.526 12.1686 -1158.99 TIMING: 152000 CPU: 3464.51, 0.0227941/step Wall: 3464.51, 0.0227941/step, 37.0277 hours remaining, 175.324219 MB of memory 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 6439.7151 12288.3255 4969.3250 258.6366 -113583.7456 1472.7359 2.0564 0.0000 35372.2765 -52780.6745 309.9099 -88152.9510 -52594.2368 310.4496 -11873.3007 468.7713 455553.4227 3.7724 7.0370 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 -10.3201 -14.6018 4.67552 0 0 -284.35 PRESSURE: 152100 -11133.1 -53.0222 323.608 -53.0222 -11471.2 384.071 323.643 401.568 -13435.6 GPRESSURE: 152100 913.979 -65.2304 221.127 -209.353 637.619 318.152 192.061 396.109 -973.798 PRESSAVG: 152100 711.016 -6.88682 -36.4946 -6.88682 485.621 112.023 -35.4206 130.05 -1180.13 GPRESSAVG: 152100 709.475 -8.67022 -38.0547 -6.41466 492.896 112.121 -29.8156 126.059 -1184.12 ENERGY: 152100 6480.8281 12216.9730 5023.5275 246.1013 -113380.2700 1180.0793 1.4033 0.0000 35469.9403 -52761.4170 310.7656 -88231.3573 -52577.1556 310.7620 -12013.3240 192.6000 456543.0162 5.5010 6.0825 SMD 152200 -10.3057 -14.3161 5.0519 0 0 -415.451 PRESSURE: 152200 -11681.5 -281.362 136.258 -281.362 -11355.6 487.067 138.171 510.705 -13393.6 GPRESSURE: 152200 504.88 -178.124 176.86 -91.4927 875.73 194.547 190.654 365.062 -941.18 PRESSAVG: 152200 537.498 69.0336 28.3149 69.0336 546.636 178.14 29.3266 198.11 -1103.3 GPRESSAVG: 152200 532.017 66.3213 33.9143 64.7382 544.519 182.364 21.2254 192.348 -1090.6 ENERGY: 152200 6504.5910 12261.5482 4966.3939 263.0625 -113486.8694 1146.1835 2.1919 0.0000 35588.6910 -52754.2073 311.8060 -88342.8983 -52565.6991 310.3571 -12143.5688 146.4765 455197.6228 -6.3900 -4.6891 LDB: ============= START OF LOAD BALANCING ============== 3477.73 LDB: ============== END OF LOAD BALANCING =============== 3477.73 SMD 152300 -10.4773 -14.2191 4.84559 0 0 -344.126 PRESSURE: 152300 -11950.2 -265.176 1.98995 -265.176 -11494.9 84.7311 0.0953184 109.781 -13537.4 GPRESSURE: 152300 456.421 5.86531 52.319 -5.80439 660.247 90.1196 276.29 262.163 -1177.14 PRESSAVG: 152300 581.321 -37.9331 11.6879 -37.9331 699 176.584 11.7768 204.668 -1244.29 GPRESSAVG: 152300 585.344 -32.9078 13.7747 -36.1907 697.884 166.677 12.4681 206.382 -1248.76 ENERGY: 152300 6455.4136 12274.6304 5038.5445 232.3868 -113300.0478 1251.6660 3.7846 0.0000 35270.0687 -52773.5532 309.0144 -88043.6219 -52583.8295 311.0015 -12327.4952 -20.1572 454963.5533 12.0096 11.4883 LDB: ============= START OF LOAD BALANCING ============== 3480 LDB: TIME 3480 LOAD: AVG 1.55988 MAX 1.61774 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28177 LDB: TIME 3480 LOAD: AVG 1.55988 MAX 1.61774 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28177 LDB: ============== END OF LOAD BALANCING =============== 3480 SMD 152400 -10.0078 -14.2602 5.03227 0 0 -409.327 PRESSURE: 152400 -12249.1 -31.5392 14.1149 -31.5392 -12124.3 -36.7629 17.6782 -8.73363 -13634.2 GPRESSURE: 152400 71.598 -79.534 89.1608 32.2487 -78.607 152.824 76.7186 8.02922 -1521.14 PRESSAVG: 152400 531.844 -124.698 92.8918 -124.698 485.534 77.5659 96.4004 101.696 -1044.25 GPRESSAVG: 152400 527.487 -120.96 89.4133 -124.155 485.719 86.4431 104.945 104.887 -1047.46 ENERGY: 152400 6411.7323 12315.8017 5080.7895 244.8264 -113313.9498 1020.2367 2.3223 0.0000 35504.2031 -52734.0377 311.0657 -88238.2408 -52543.7001 310.6909 -12669.1895 -509.3835 456743.1994 -8.9578 -11.4187 SMD 152500 -9.56053 -14.3936 4.93225 0 0 -374.927 PRESSURE: 152500 -10882.1 -1.10546 470.005 -1.10546 -11043.7 40.6424 466.007 62.9584 -12575.9 GPRESSURE: 152500 1289.48 44.4015 312.732 57.9856 1221.06 15.7673 401.189 2.89145 -434.582 PRESSAVG: 152500 661.073 -69.0837 29.2053 -69.0837 470.631 80.814 26.5918 104.559 -1091.86 GPRESSAVG: 152500 657.841 -67.469 37.4516 -70.3255 476.648 69.5223 22.7994 103.234 -1102.55 ENERGY: 152500 6371.6899 12330.9616 5084.4176 251.9417 -113892.4594 1536.7822 2.3890 0.0000 35597.0934 -52717.1840 311.8796 -88314.2775 -52526.8792 311.6526 -11500.5500 691.9866 455100.8126 13.2811 10.6473 SMD 152600 -9.52589 -14.3317 4.74957 0 0 -311.813 PRESSURE: 152600 -11786.8 -369.127 181.139 -369.127 -11356.9 47.6696 180.486 67.3477 -13345.2 GPRESSURE: 152600 304.059 -249.919 197.456 -265.334 679.94 139.883 480.355 94.0264 -1117.98 PRESSAVG: 152600 514.085 -161.956 86.5273 -161.956 603.075 49.8202 85.161 71.6136 -1185.85 GPRESSAVG: 152600 521.92 -172.861 84.7883 -154.305 595.772 54.2684 84.6951 75.6806 -1179.19 ENERGY: 152600 6453.0033 12270.1711 5053.6752 279.3786 -113771.4502 1522.7347 2.3585 0.0000 35391.1290 -52798.9998 310.0751 -88190.1289 -52606.2949 311.3112 -12162.9398 -44.6592 455648.2183 -22.8950 -20.4998 SMD 152700 -9.71266 -14.3385 4.9583 0 0 -384.67 PRESSURE: 152700 -10767.4 -30.8249 -205.746 -30.8249 -11470.9 217.513 -202.537 236.794 -13097 GPRESSURE: 152700 956.473 -103.348 -168.845 74.9611 749.588 362.875 -194.209 237.408 -895.883 PRESSAVG: 152700 607.191 -165.308 6.29411 -165.308 515.276 88.071 9.32533 108.584 -1153.51 GPRESSAVG: 152700 606.262 -163.749 -2.73219 -176.392 516.074 94.2644 6.29925 111.303 -1155.88 ENERGY: 152700 6420.1962 12300.0450 5027.2196 260.0813 -113558.8242 1305.8775 1.1174 0.0000 35446.0171 -52798.2700 310.5560 -88244.2871 -52605.6296 310.6638 -11778.4222 270.0594 455395.4244 -10.3486 -11.1800 SMD 152800 -10.1255 -14.4214 5.11837 0 0 -440.625 PRESSURE: 152800 -11624.7 -419.007 248.949 -419.007 -12023 60.7557 245.739 91.0254 -13434.8 GPRESSURE: 152800 696.954 -227.291 210.248 -76.5832 598.402 23.1011 125.115 233.408 -1236.46 PRESSAVG: 152800 748.469 -189.992 117.831 -189.992 493.342 131.385 117.985 156.816 -1265.63 GPRESSAVG: 152800 745.174 -177.42 114.973 -183.849 499.823 120.209 111.119 158.951 -1256.98 ENERGY: 152800 6450.0694 12309.9606 5057.2942 231.5068 -113740.9821 1304.7208 1.2738 0.0000 35511.2037 -52874.9529 311.1271 -88386.1565 -52684.2248 310.7511 -12360.8481 19.6311 454688.2605 -7.9403 -3.9958 SMD 152900 -10.4586 -14.7429 4.73728 0 0 -308.584 PRESSURE: 152900 -11876.7 -333.506 -65.993 -333.506 -12073.7 173.585 -57.7497 214.813 -13431.5 GPRESSURE: 152900 511.154 -244.614 -261.14 -87.2969 339.343 118.434 -144.064 210.003 -1358.37 PRESSAVG: 152900 715.097 -102.941 88.122 -102.941 519.103 105.751 86.7667 139.787 -1248.47 GPRESSAVG: 152900 714.501 -115.853 94.0246 -91.0147 522.869 102.194 86.5698 138.546 -1247.74 ENERGY: 152900 6494.2126 12325.7751 5057.4120 255.2484 -113392.1100 1048.1228 2.9109 0.0000 35278.1885 -52930.2398 309.0855 -88208.4283 -52742.2569 310.9778 -12460.6465 -169.2908 455768.7666 -4.7568 -3.4579 SMD 153000 -10.1883 -14.8086 4.68771 0 0 -291.71 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 153000 -11234.9 -407.157 369.539 -407.157 -11802.6 121.184 381.247 164.018 -13525.4 GPRESSURE: 153000 926.493 -106.974 112.493 -146.364 583.854 40.1586 136.203 -93.6656 -1027.92 PRESSAVG: 153000 712.468 -121.502 75.9104 -121.502 514.536 108.414 84.4648 151.938 -1261.36 GPRESSAVG: 153000 717.657 -112.772 70.2608 -133.069 508.858 101.259 98.0617 145.993 -1268.77 TIMING: 153000 CPU: 3487.25, 0.0227363/step Wall: 3487.25, 0.0227363/step, 36.9276 hours remaining, 175.324219 MB of memory 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 6483.4723 12279.5927 5055.8923 264.6457 -113770.3176 1411.5611 3.9332 0.0000 35269.7676 -53001.4525 309.0118 -88271.2202 -52817.5632 309.7687 -12187.6212 160.8093 455898.8359 -11.4517 -14.0850 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 -10.1644 -14.6616 4.30017 0 0 -157.428 PRESSURE: 153100 -12162.7 -443.907 222.678 -443.907 -11664.1 -61.1421 228.331 -26.7456 -13483.3 GPRESSURE: 153100 384.787 -90.0389 94.0848 -157.348 524.254 -42.7093 -94.7118 -155.416 -1410.83 PRESSAVG: 153100 987.406 -73.901 119.042 -73.901 594.091 43.8063 128.936 84.3322 -1468.02 GPRESSAVG: 153100 982.009 -79.8501 124.229 -72.3452 588.453 55.7791 113.328 90.2416 -1470.8 ENERGY: 153100 6490.4828 12316.9383 5088.9490 263.7322 -113647.1923 1222.6789 2.7641 0.0000 35316.3302 -52945.3168 309.4197 -88261.6470 -52753.7850 310.0189 -12436.7384 -167.2629 455542.3528 37.8267 33.2208 SMD 153200 -10.3099 -14.977 4.40099 0 0 -192.799 PRESSURE: 153200 -11193.6 -351.543 320.729 -351.543 -11643.6 -80.8989 329.203 -39.5534 -13103.8 GPRESSURE: 153200 883.268 -186.028 81.3941 -201.988 660.964 -149.892 135.718 -1.09383 -987.483 PRESSAVG: 153200 722.496 -42.4727 127.681 -42.4727 670.506 32.1836 135.185 68.1781 -1359.88 GPRESSAVG: 153200 715.985 -41.2395 121.716 -42.8917 670.725 38.6527 145.168 67.0591 -1349.2 ENERGY: 153200 6422.1581 12309.8018 5098.8691 252.7334 -113887.6146 1484.0854 4.2910 0.0000 35378.8966 -52936.7793 309.9679 -88315.6759 -52746.4780 310.4261 -11980.3353 185.5831 453985.1321 11.0400 12.5025 SMD 153300 -10.177 -14.5765 4.50489 0 0 -229.244 PRESSURE: 153300 -10752.7 133.988 418.039 133.988 -11402.6 164.475 426.732 199.31 -13517.1 GPRESSURE: 153300 857.229 8.96528 294.363 191.154 864.384 203.345 179.331 212.858 -1137.92 PRESSAVG: 153300 666.23 13.1632 90.256 13.1632 474.675 119.117 99.9473 155.867 -1098.75 GPRESSAVG: 153300 661.231 4.49186 103.47 9.19211 478.323 107.846 100.001 154.93 -1100.05 ENERGY: 153300 6549.1954 12142.8604 4998.5024 263.2775 -113376.8966 1104.8906 3.2976 0.0000 35376.9820 -52937.8908 309.9511 -88314.8728 -52756.6152 310.3196 -11890.7941 194.5644 455696.3633 14.0518 13.1668 SMD 153400 -10.6688 -14.71 4.73356 0 0 -309.029 PRESSURE: 153400 -11788.4 208.352 188.238 208.352 -11644.6 -339.814 194.57 -322.002 -14024.7 GPRESSURE: 153400 380.566 230.622 102.582 293.981 349.917 -206.966 118.395 -136.665 -1776.45 PRESSAVG: 153400 637.19 66.1855 64.2986 66.1855 631.452 45.1311 70.6382 69.2454 -1278.49 GPRESSAVG: 153400 646.796 75.7956 56.702 68.4482 624.811 59.3694 66.2722 61.2323 -1284.02 ENERGY: 153400 6507.1219 12245.4764 5057.2407 262.6735 -113279.2906 883.8325 1.6304 0.0000 35343.0541 -52978.2611 309.6539 -88321.3152 -52786.3302 310.2154 -12485.8964 -348.6554 455427.6893 -3.2814 -4.1391 SMD 153500 -10.6972 -15.2054 4.63526 0 0 -275.228 PRESSURE: 153500 -12105.9 347.888 480.054 347.888 -11602.8 198.833 477.888 215.399 -13410.4 GPRESSURE: 153500 226.792 230.778 323.136 187.477 503.859 94.1777 310.033 133.722 -982.612 PRESSAVG: 153500 685.158 65.8341 110.309 65.8341 479.976 -11.9953 113.764 5.3321 -1108.83 GPRESSAVG: 153500 694.184 62.6853 114.235 65.3305 481.667 -22.3 124.651 0.398645 -1108.72 ENERGY: 153500 6385.5833 12239.7068 5032.5973 233.8751 -113670.4818 1312.8600 1.1460 0.0000 35484.7470 -52979.9662 310.8953 -88464.7133 -52784.2471 310.4405 -12373.0419 -83.9869 455727.6059 18.7674 22.3759 SMD 153600 -10.6852 -14.8444 4.49108 0 0 -225.486 PRESSURE: 153600 -11763.9 -105.304 28.9248 -105.304 -11650.1 -109.937 21.5454 -86.6889 -13414.8 GPRESSURE: 153600 492.417 -95.6384 4.49114 -233.597 525.224 -63.0894 111.806 -161.782 -925.594 PRESSAVG: 153600 599.591 -15.3184 240.275 -15.3184 520.397 40.9206 236.761 61.0871 -1151.61 GPRESSAVG: 153600 597.23 -11.3736 239.697 -16.5619 520.842 47.6748 222.404 64.6721 -1143.72 ENERGY: 153600 6458.9753 12254.2060 5028.4277 236.1981 -113522.6610 1117.4734 1.6025 0.0000 35527.3205 -52898.4575 311.2683 -88425.7780 -52711.8145 309.7848 -12276.2680 30.6825 456132.9988 -10.5398 -8.5501 SMD 153700 -10.4474 -14.7345 4.84647 0 0 -349.295 PRESSURE: 153700 -11729.7 204.136 408.024 204.136 -10866.2 -38.5938 400.356 -9.46638 -12985.6 GPRESSURE: 153700 699.229 108.362 290.348 135.602 1247.9 59.9277 395.58 -118.069 -858.068 PRESSAVG: 153700 640.533 19.3479 186.781 19.3479 574.579 -31.0135 177.344 -6.49048 -1167.04 GPRESSAVG: 153700 633.214 11.3928 183.803 17.5366 578.207 -33.3362 189.808 4.04514 -1171.89 ENERGY: 153700 6441.0069 12321.8253 5065.3149 231.3784 -113691.5184 1411.3327 1.5867 0.0000 35364.1216 -52854.9521 309.8384 -88219.0737 -52678.8519 310.9027 -11860.5115 363.0202 455677.9545 16.0245 13.1775 SMD 153800 -10.2274 -14.6105 4.93654 0 0 -380.932 PRESSURE: 153800 -11863.1 -88.1598 53.6241 -88.1598 -12088.7 37.9832 41.8613 66.8558 -13153.3 GPRESSURE: 153800 508.099 100.957 174.824 1.03653 264.088 12.2573 165.291 240.417 -1115.22 PRESSAVG: 153800 674.011 -23.2007 191.925 -23.2007 512.401 -36.1143 181.519 -7.388 -1210.18 GPRESSAVG: 153800 672.221 -24.2203 185.19 -23.8635 501.717 -27.9905 174.631 -13.3375 -1209.74 ENERGY: 153800 6421.0352 12219.5288 5074.8571 270.9959 -113444.6129 1151.3272 1.7848 0.0000 35375.2307 -52929.8531 309.9358 -88305.0838 -52738.3014 310.1380 -12368.3723 -114.3451 455799.7203 -7.9226 -11.9350 SMD 153900 -10.2211 -14.0048 4.73707 0 0 -311.986 PRESSURE: 153900 -11963.8 311.976 -137.735 311.976 -11785.5 -458.585 -148.887 -423.92 -13497.7 GPRESSURE: 153900 386.469 244.69 -400.217 229.154 303.23 -241.713 -95.388 -112.432 -1479.4 PRESSAVG: 153900 672.161 -1.61797 249.245 -1.61797 491.756 -79.8529 238.422 -46.5827 -1110.17 GPRESSAVG: 153900 667.19 14.2331 256.533 -3.97478 493.101 -81.0214 231.513 -48.7271 -1116.88 ENERGY: 153900 6358.1631 12266.3622 5101.3893 259.8343 -113358.3867 1091.8005 2.5255 0.0000 35369.8462 -52908.4656 309.8886 -88278.3118 -52717.5042 309.8682 -12415.6769 -263.2335 455757.4581 17.9150 14.4698 SMD 154000 -10.2806 -13.8445 4.76553 0 0 -322.22 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 154000 -11558.3 118.727 402.232 118.727 -10859 -142.96 398.404 -107.561 -12767.2 GPRESSURE: 154000 742.759 28.5018 211.538 -58.0062 917.552 173.927 129.868 -14.0138 -871.999 PRESSAVG: 154000 591.102 23.7451 89.9143 23.7451 524.774 -49.9719 82.3731 -13.9452 -1163.7 GPRESSAVG: 154000 588.78 20.4549 91.2899 28.6856 524.471 -56.7815 79.9187 -5.73413 -1156.01 TIMING: 154000 CPU: 3510.04, 0.022795/step Wall: 3510.04, 0.022795/step, 37.0165 hours remaining, 175.324219 MB of memory 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 6335.5318 12201.6181 5041.8160 254.2751 -113585.0257 1327.8222 2.3940 0.0000 35481.6694 -52939.8991 310.8683 -88421.5685 -52744.9446 310.1780 -11728.1687 262.7708 455142.3458 -15.9409 -14.2512 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 -10.4766 -14.2763 4.70639 0 0 -302.021 PRESSURE: 154100 -11450.5 189.481 345.393 189.481 -10999.2 152.654 337.39 181.099 -13057.7 GPRESSURE: 154100 702.617 77.3605 193.377 80.8121 1050.47 6.63952 163.439 302.577 -880.208 PRESSAVG: 154100 487.392 86.4461 140.28 86.4461 670.661 -50.9016 133.513 -20.8899 -1190.86 GPRESSAVG: 154100 500.992 73.1117 144.431 79.152 674.69 -45.8468 137.376 -26.2588 -1195.54 ENERGY: 154100 6457.5487 12310.9338 5086.5324 231.5585 -113495.4654 1296.0780 1.8240 0.0000 35190.0545 -52920.9354 308.3134 -88110.9900 -52732.6015 310.2500 -11835.8002 290.9600 455545.6213 -10.9354 -6.6196 SMD 154200 -10.0075 -14.5423 4.76747 0 0 -323.587 PRESSURE: 154200 -11905.5 -135.703 2.32732 -135.703 -11151.5 216.412 -0.543342 240.781 -12856.1 GPRESSURE: 154200 335.788 165.464 25.4594 96.8776 734.205 53.9122 92.5906 127.399 -905.297 PRESSAVG: 154200 567.232 -67.3841 137.646 -67.3841 689.262 39.8959 131.188 65.6239 -1216 GPRESSAVG: 154200 562.897 -63.8283 132.29 -65.4785 689.943 37.3349 140.73 65.9913 -1214.08 ENERGY: 154200 6334.5253 12206.7874 5040.7620 244.0475 -113259.6237 1165.4065 2.3364 0.0000 35298.9860 -52966.7725 309.2678 -88265.7585 -52783.8579 309.9404 -11971.0392 54.8988 456247.8570 13.4967 12.9197 SMD 154300 -10.2068 -14.1916 4.62797 0 0 -275.473 PRESSURE: 154300 -11839.6 -149.473 195.711 -149.473 -11619.4 471.663 191.086 491.172 -13158.4 GPRESSURE: 154300 427.933 -226.295 66.977 45.4143 541.122 174.266 94.823 195.324 -1042.91 PRESSAVG: 154300 539.737 43.3988 117.769 43.3988 540.727 114.665 114.172 137.693 -1096.87 GPRESSAVG: 154300 538.158 52.6574 111.645 48.7675 539.387 105.513 107.718 132.413 -1092.56 ENERGY: 154300 6290.2049 12360.3893 5065.5058 262.1115 -113478.4872 1121.2540 2.9381 0.0000 35456.5266 -52919.5572 310.6480 -88376.0838 -52723.1610 309.9242 -12205.8121 -24.6180 454950.3731 -5.4700 -5.0041 SMD 154400 -10.316 -14.3083 4.76785 0 0 -324.415 PRESSURE: 154400 -11944.1 -265.963 83.46 -265.963 -11864.6 -184.957 80.3873 -159.745 -13267.4 GPRESSURE: 154400 520.049 -96.1048 219.106 -261.972 203.788 -119.712 197.101 -11.1823 -1355 PRESSAVG: 154400 702.703 -49.0013 77.1356 -49.0013 467.813 40.0664 72.26 61.1736 -1099.76 GPRESSAVG: 154400 706.848 -47.7961 84.886 -50.017 481.206 49.9894 77.0587 68.6547 -1107.92 ENERGY: 154400 6396.6514 12369.9102 5046.9996 240.1301 -113243.1451 944.2193 2.9038 0.0000 35343.6337 -52898.6969 309.6589 -88242.3307 -52709.0434 310.1015 -12358.7116 -210.3865 455788.8820 23.5851 26.7116 SMD 154500 -10.3674 -14.4793 4.94988 0 0 -387.998 PRESSURE: 154500 -11436.3 16.5656 97.3273 16.5656 -11271.1 427.134 102.812 449.847 -13432.5 GPRESSURE: 154500 521.22 -27.7422 48.8454 169.315 730.48 297.685 206.203 453.687 -1347.98 PRESSAVG: 154500 627.097 -17.8659 133.58 -17.8659 635.232 114.262 137.044 138.202 -1247.17 GPRESSAVG: 154500 623.9 -18.3036 136.562 -23.3175 627.372 111.469 134.963 141.245 -1248.51 ENERGY: 154500 6430.1409 12247.4360 5050.3040 254.2284 -113190.5627 1053.4444 1.9985 0.0000 35249.7338 -52903.2767 308.8362 -88153.0105 -52721.8415 310.1425 -12046.6512 -32.0932 456661.6002 5.0523 0.9204 SMD 154600 -10.492 -14.2974 5.21127 0 0 -479.151 PRESSURE: 154600 -11961.4 -214.978 226.467 -214.978 -11666.4 103.679 233.059 136.918 -13273.6 GPRESSURE: 154600 630.716 -142.304 249.053 -195.834 607.329 -0.438869 240.462 26.954 -1120.88 PRESSAVG: 154600 626.642 -33.3779 198.679 -33.3779 562.506 125.258 204.183 151.971 -1221.68 GPRESSAVG: 154600 625.7 -39.1801 186.026 -24.9201 561.479 122.668 195.864 150.37 -1216.81 ENERGY: 154600 6371.9160 12330.5515 4979.1012 250.8179 -113747.4922 1332.3420 2.5847 0.0000 35466.4419 -53013.7370 310.7349 -88480.1789 -52826.8940 309.4648 -12300.4694 39.0560 455495.5960 -10.8443 -9.8773 SMD 154700 -10.6223 -14.4304 4.91064 0 0 -375.06 PRESSURE: 154700 -11914.5 -204.94 20.5587 -204.94 -12066.7 327.515 29.5452 361.382 -13815.7 GPRESSURE: 154700 358.207 -114.064 35.6011 -65.1671 188.505 250.892 10.1477 254.124 -1397.46 PRESSAVG: 154700 576.931 -110.88 161.453 -110.88 639.294 50.5096 169.541 84.4737 -1282.85 GPRESSAVG: 154700 578.532 -107.739 174.698 -117.013 632.228 43.7721 173.106 81.1167 -1277.73 ENERGY: 154700 6366.7861 12289.6135 5049.1463 258.6181 -113018.9188 829.3514 2.7615 0.0000 35126.0925 -53096.5494 307.7530 -88222.6419 -52904.0691 308.8226 -12598.9759 -283.5836 456493.7444 -22.2090 -22.3234 SMD 154800 -10.9438 -15.0399 4.59434 0 0 -265.526 PRESSURE: 154800 -11334.4 -151.834 290.065 -151.834 -11143.3 -180.214 302.621 -163.433 -13411.9 GPRESSURE: 154800 945.673 5.30293 243.284 145.163 1343.63 -62.4584 23.2467 -89.0616 -896.055 PRESSAVG: 154800 552.694 -87.3325 218.513 -87.3325 672.715 76.4207 227.851 103.583 -1193.34 GPRESSAVG: 154800 551.53 -85.8397 215.217 -89.6719 676.194 85.3423 224.617 103.259 -1191.48 ENERGY: 154800 6436.5933 12304.0446 5021.9021 257.5722 -113541.5645 1151.4132 1.6018 0.0000 35208.3432 -53160.0941 308.4736 -88368.4373 -52976.5718 309.1824 -11963.2160 464.4144 454388.6902 10.6892 12.0795 SMD 154900 -10.9477 -15.3429 4.67294 0 0 -293.182 PRESSURE: 154900 -12450.7 -215.494 442.243 -215.494 -11885.6 -341.862 454.077 -323.388 -14053.7 GPRESSURE: 154900 138.434 -8.86352 69.3362 -115.992 482.013 -81.0535 403.43 -42.4365 -1777.19 PRESSAVG: 154900 558.121 -16.9788 195.024 -16.9788 755.7 -14.158 206.006 2.65991 -1303.66 GPRESSAVG: 154900 558.524 -20.0792 196.051 -8.82594 753.972 -13.1048 208.859 1.33291 -1305.57 ENERGY: 154900 6406.2072 12240.2118 4990.4237 250.1612 -113290.3376 996.8978 1.8971 0.0000 35151.5805 -53252.9582 307.9763 -88404.5388 -53058.3535 309.3098 -12796.6763 -385.5804 454801.4778 3.3865 2.3070 SMD 155000 -10.9333 -15.177 4.84062 0 0 -351.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 155000 -11538.1 -228.711 149.128 -228.711 -11184.5 -60.1189 156.361 -41.3969 -13906.3 GPRESSURE: 155000 839.185 -179.156 14.4991 -112.8 635.159 -54.2056 3.10681 218.958 -1744.46 PRESSAVG: 155000 653.927 -81.9245 107.762 -81.9245 725.521 136.373 116.325 156.2 -1329.01 GPRESSAVG: 155000 643.892 -76.0663 102.633 -86.831 725.889 136.796 111.795 155.069 -1337.2 TIMING: 155000 CPU: 3532.86, 0.0228208/step Wall: 3532.86, 0.0228208/step, 37.0521 hours remaining, 175.324219 MB of memory 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 6356.0790 12238.2798 5025.8602 243.1041 -113394.0720 1043.3569 1.6418 0.0000 35137.1511 -53348.5991 307.8499 -88485.7502 -53159.5052 307.9301 -12209.6583 -90.0381 456329.8414 16.8123 10.8615 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 -10.9068 -15.4068 4.85897 0 0 -358.501 PRESSURE: 155100 -11722.8 2.16781 4.10727 2.16781 -11220.7 -236.191 9.23376 -219.929 -13828.6 GPRESSURE: 155100 333.905 199.862 227.153 -76.9405 681.176 -353.119 13.1384 -233.517 -1482.61 PRESSAVG: 155100 570.26 23.112 184.396 23.112 711.183 -73.8008 189.758 -52.2143 -1242.05 GPRESSAVG: 155100 577.602 13.8826 186.734 25.3903 708.873 -79.6691 191.197 -49.4975 -1237.21 ENERGY: 155100 6334.2803 12149.5964 5019.8582 254.5163 -113596.0098 1250.9413 0.8159 0.0000 35135.6514 -53450.3501 307.8367 -88586.0015 -53265.7841 307.9069 -12257.3766 -155.8446 455804.4482 13.1308 16.4220 SMD 155200 -10.7357 -15.3778 5.04444 0 0 -423.28 PRESSURE: 155200 -11219.1 263.068 140.292 263.068 -11227.6 18.6186 140.056 39.8394 -13803.5 GPRESSURE: 155200 938.546 128.964 249.2 234.505 650.814 43.5477 246.495 -29.8024 -1436.62 PRESSAVG: 155200 703.564 38.6094 82.0805 38.6094 694.006 -40.8275 82.7555 -25.7017 -1364.76 GPRESSAVG: 155200 711.237 39.6245 79.8521 31.7459 693.514 -50.0174 96.687 -14.2004 -1366.99 ENERGY: 155200 6278.3171 12156.6002 5025.3056 247.8729 -113566.5910 1097.7628 0.9953 0.0000 35307.7237 -53452.0134 309.3443 -88759.7371 -53265.8837 308.7507 -12083.4035 50.9118 455310.6613 10.9381 12.5885 SMD 155300 -10.6619 -14.9542 4.97254 0 0 -398.649 PRESSURE: 155300 -10994.1 -532.731 47.2603 -532.731 -10697.8 70.1777 45.9792 99.3895 -13129.7 GPRESSURE: 155300 1109.79 -258.321 150.745 -186.694 1147.41 208.474 38.4714 251.218 -612.853 PRESSAVG: 155300 738.301 -5.60263 75.4527 -5.60263 665.208 -59.8804 74.3215 -36.4276 -1419.7 GPRESSAVG: 155300 735.167 5.11427 72.6008 -6.99954 668.18 -55.5242 65.2048 -44.3578 -1419.22 ENERGY: 155300 6325.9840 12253.1683 5044.5536 244.4440 -113534.0290 1140.3616 2.6727 0.0000 35051.2910 -53471.5538 307.0976 -88522.8448 -53282.8537 308.7455 -11607.2150 548.1158 454813.4990 -5.3986 -5.2909 SMD 155400 -10.5357 -14.7967 5.03214 0 0 -419.701 PRESSURE: 155400 -12111.9 -234.255 490.49 -234.255 -11781.9 -13.714 488.816 7.71406 -13498.2 GPRESSURE: 155400 340.321 24.5661 450.454 0.998573 376.702 74.4964 167.187 -182.891 -1253.24 PRESSAVG: 155400 599.772 4.2623 126.761 4.2623 596.543 61.9333 126.593 92.2035 -1238.65 GPRESSAVG: 155400 598.929 -1.59793 126.165 14.7466 605.66 71.4395 122.231 84.913 -1245.37 ENERGY: 155400 6436.3876 12202.5178 5075.4984 257.6475 -113348.8262 1068.3764 1.9692 0.0000 34934.0842 -53372.3451 306.0707 -88306.4293 -53194.1005 307.0491 -12463.9934 -178.7406 454705.8628 -14.1116 -13.5950 SMD 155500 -10.1831 -15.0615 4.78407 0 0 -333.87 PRESSURE: 155500 -11868 -321.536 252.526 -321.536 -11865.3 -36.7797 248.795 -17.2997 -13369.4 GPRESSURE: 155500 561.037 -2.82248 202.36 -170.809 550.922 -47.2993 76.1273 44.6087 -1072.14 PRESSAVG: 155500 602.924 -142.824 205.522 -142.824 683.396 9.88579 202.805 29.3164 -1326.27 GPRESSAVG: 155500 602.631 -141.84 210.928 -141.397 680.486 3.15273 209.763 25.5967 -1307.96 ENERGY: 155500 6465.8342 12156.1797 5093.9381 242.2164 -113680.6799 1176.7448 1.7056 0.0000 35216.4716 -53327.5897 308.5448 -88544.0612 -53137.9359 307.9733 -12367.6041 13.2726 454986.5365 -13.3164 -8.2799 SMD 155600 -10.0459 -14.6994 4.76445 0 0 -327.401 PRESSURE: 155600 -11890.2 -331.409 412.928 -331.409 -11872.1 -0.33229 409.78 22.5186 -13540.4 GPRESSURE: 155600 658.408 -264.728 127.005 -119.277 587.948 138.796 130.917 206.751 -1265.05 PRESSAVG: 155600 677.638 -64.8864 147.746 -64.8864 562.063 22.567 144.915 45.8272 -1251.47 GPRESSAVG: 155600 687.999 -64.0885 144.646 -79.2581 564.412 19.7807 143.567 49.4707 -1258.69 ENERGY: 155600 6455.4694 12212.4483 5096.2298 247.0402 -113545.4773 1115.1109 1.6021 0.0000 35166.6814 -53250.8950 308.1086 -88417.5765 -53064.4758 309.0464 -12434.2302 -6.2318 455151.0863 -3.9212 -2.0918 SMD 155700 -9.48769 -14.3599 5.003 0 0 -410.62 PRESSURE: 155700 -11825.3 21.4239 445.767 21.4239 -12195.2 -38.9578 442.693 -6.48903 -13440.2 GPRESSURE: 155700 564.016 212.914 329.685 114.289 389.75 103.571 119.217 34.1177 -1128.14 PRESSAVG: 155700 746.126 -6.58336 218.275 -6.58336 578.188 -62.6936 217.172 -31.8701 -1294.5 GPRESSAVG: 155700 734.52 -6.47192 223.718 6.19366 579.889 -47.4075 214.423 -34.5019 -1302.21 ENERGY: 155700 6445.0561 12127.0883 4999.5616 245.1719 -113333.3805 1093.3568 2.2577 0.0000 35190.2691 -53230.6190 308.3153 -88420.8880 -53046.5220 309.1896 -12486.8912 -58.1254 454923.9597 9.9390 4.0662 SMD 155800 -9.74077 -13.6231 5.14558 0 0 -460.502 PRESSURE: 155800 -10596.5 -230.444 65.3168 -230.444 -11579.7 366.391 74.9197 401.871 -12961.9 GPRESSURE: 155800 1273.71 -181.653 73.9276 -240.143 786.295 119.163 74.2005 332.076 -818.487 PRESSAVG: 155800 735.163 44.01 170.708 44.01 424.434 63.6396 173.331 96.8416 -1247.78 GPRESSAVG: 155800 731.159 35.4656 166.272 43.9813 414.268 53.5407 176.739 101.932 -1243.95 ENERGY: 155800 6471.0797 12169.4835 5010.6232 242.9300 -113343.4294 1142.5491 2.5726 0.0000 35105.7733 -53198.4179 307.5750 -88304.1912 -53012.4211 309.0443 -11712.7190 413.8390 454920.1930 -29.3953 -32.8409 SMD 155900 -9.61623 -13.4756 4.98302 0 0 -404.373 PRESSURE: 155900 -11355.5 112.101 267.602 112.101 -11730.1 267.908 274.019 298.71 -13333.3 GPRESSURE: 155900 641.666 166.24 117.881 135.067 634.654 15.9678 303.704 36.9353 -1385.07 PRESSAVG: 155900 736.896 -41.2503 62.6395 -41.2503 346.366 3.91397 66.7148 36.9553 -1059.22 GPRESSAVG: 155900 743.144 -31.0609 60.8378 -44.0469 344.63 2.32889 65.7706 46.9683 -1064.44 ENERGY: 155900 6391.0965 12130.2670 5041.1197 255.9138 -113073.7644 938.1434 1.9920 0.0000 35166.3742 -53148.8580 308.1059 -88315.2321 -52964.0625 308.9859 -12139.6393 -36.2502 454854.0345 8.0134 7.7765 SMD 156000 -9.60981 -13.7791 5.00324 0 0 -411.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 156000 -11737.4 280.835 -221.665 280.835 -11728.1 -155.615 -210.902 -128.466 -13149.8 GPRESSURE: 156000 895.99 62.206 -294.418 2.3753 655.485 -79.8314 -6.76471 66.9903 -1075.9 PRESSAVG: 156000 678.303 -9.62386 70.8807 -9.62386 559.416 -85.4609 80.6276 -56.5044 -1298.82 GPRESSAVG: 156000 673.789 -24.0369 74.3811 -17.6383 568.917 -75.841 79.1609 -56.6764 -1290.08 TIMING: 156000 CPU: 3555.65, 0.0227934/step Wall: 3555.65, 0.0227934/step, 37.0013 hours remaining, 175.324219 MB of memory 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 6385.9332 12158.7826 5079.0076 255.3028 -113695.8350 1281.2624 1.5879 0.0000 35345.6880 -53188.2705 309.6769 -88533.9585 -52996.5062 309.0760 -12205.0928 158.5262 453595.9761 -20.3652 -15.7902 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 -9.96018 -14.3454 5.17141 0 0 -470.517 PRESSURE: 156100 -11569.5 19.651 136.242 19.651 -11235.1 -155.649 145.738 -135.697 -13582.8 GPRESSURE: 156100 604.918 15.0754 54.2629 -179.764 944.372 -158.861 -164.796 -145.784 -1355.33 PRESSAVG: 156100 723.479 -7.87925 70.0959 -7.87925 614.203 -2.31764 81.1747 20.583 -1336.35 GPRESSAVG: 156100 730.341 1.64473 68.9087 -0.56936 611.174 -12.0869 76.4789 18.2202 -1343.96 ENERGY: 156100 6367.2690 12103.2737 5076.7023 230.8343 -113435.3969 1212.0446 1.3919 0.0000 35254.0795 -53189.8016 308.8743 -88443.8811 -52996.2081 309.5470 -12129.1101 64.6546 455021.5251 0.4423 -0.8146 SMD 156200 -9.95326 -13.8929 5.10012 0 0 -446.096 PRESSURE: 156200 -11234.7 75.5528 477.282 75.5528 -11344 -441.604 491.607 -414.136 -13005.3 GPRESSURE: 156200 755.447 59.8246 301.041 -134.19 537.359 -372.567 284.696 -313.837 -703.621 PRESSAVG: 156200 649.462 -15.7046 68.0148 -15.7046 657.196 -53.3881 80.499 -29.7474 -1289.73 GPRESSAVG: 156200 646.163 -8.20006 75.5926 -18.068 650.302 -52.5711 82.7311 -36.0983 -1282.1 ENERGY: 156200 6243.7969 12345.2664 5002.5427 241.7842 -113490.5938 1252.7532 1.9208 0.0000 35162.3589 -53240.1707 308.0707 -88402.5296 -53054.8278 308.2034 -11861.3438 196.3950 455088.6963 5.6436 4.7880 LDB: ============= START OF LOAD BALANCING ============== 3568.95 LDB: ============== END OF LOAD BALANCING =============== 3568.95 SMD 156300 -9.89136 -13.8426 5.03888 0 0 -425.17 PRESSURE: 156300 -12253 -81.0002 296.155 -81.0002 -11366 16.516 308.349 37.8765 -13115.2 GPRESSURE: 156300 341.897 -65.9094 163.935 -88.5846 595.818 -21.2249 137.117 -35.625 -949.81 PRESSAVG: 156300 644.711 -18.8494 248.333 -18.8494 626.576 18.4954 262.452 39.3895 -1353.53 GPRESSAVG: 156300 646.441 -26.3809 243.819 -20.7606 628.004 25.6972 273.388 39.6566 -1350.67 ENERGY: 156300 6263.4525 12164.5705 5025.4068 239.8627 -113319.8955 1074.0494 1.6217 0.0000 35361.2728 -53189.6592 309.8135 -88550.9321 -53004.7894 308.6384 -12244.7076 -4.0318 454785.4477 -27.4141 -25.4073 LDB: ============= START OF LOAD BALANCING ============== 3571.23 LDB: TIME 3571.23 LOAD: AVG 1.56211 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28379 LDB: TIME 3571.23 LOAD: AVG 1.56211 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28379 LDB: ============== END OF LOAD BALANCING =============== 3571.23 SMD 156400 -9.74739 -14.3651 5.04394 0 0 -427.276 PRESSURE: 156400 -12242.8 63.3181 50.0322 63.3181 -12187.2 -93.4281 62.2886 -77.2304 -14129.6 GPRESSURE: 156400 167.918 -33.5045 184.767 148.122 -73.4158 -195.228 47.7542 -75.5939 -1853.89 PRESSAVG: 156400 685.981 -12.4054 191.763 -12.4054 625.163 -64.5394 203.592 -44.4447 -1247.24 GPRESSAVG: 156400 686.999 -17.2308 188.007 -1.13843 625.816 -63.5545 204.993 -50.1107 -1252.51 ENERGY: 156400 6399.1917 12333.4924 5025.1582 255.0690 -113235.7133 865.0866 2.6237 0.0000 35103.8856 -53251.2062 307.5584 -88355.0917 -53063.8824 308.9854 -12853.2338 -586.4627 454517.6110 21.3020 20.1029 SMD 156500 -9.65566 -14.3677 5.09698 0 0 -446.047 PRESSURE: 156500 -11477.2 -384.714 336.583 -384.714 -11598.5 154.855 350 177.718 -13582.7 GPRESSURE: 156500 702.629 -42.406 256.513 -139.39 419.369 140.849 159.823 96.8078 -1218.7 PRESSAVG: 156500 709.92 10.034 295.606 10.034 511.886 30.4478 309.192 50.3799 -1255.78 GPRESSAVG: 156500 706.625 13.2409 293.885 10.7965 506.312 25.6277 301.268 53.7546 -1256.6 ENERGY: 156500 6353.7530 12270.9621 5000.6428 245.7678 -113613.6797 1201.3461 2.0122 0.0000 35146.7218 -53392.4738 307.9337 -88539.1956 -53208.6784 308.8861 -12219.4990 -32.2348 454847.3640 -11.3262 -14.5526 SMD 156600 -9.29784 -14.2024 4.99835 0 0 -412.131 PRESSURE: 156600 -11922.1 65.4683 263.761 65.4683 -11455.3 86.1237 274.529 104.542 -13528.6 GPRESSURE: 156600 370.849 -47.5623 132.773 -3.78296 716.557 62.0185 45.2182 165.981 -1495.18 PRESSAVG: 156600 824.909 6.58536 176.317 6.58536 485.687 94.4173 188.032 116.292 -1298.29 GPRESSAVG: 156600 816.664 5.02588 182.816 2.99006 489.276 94.1916 190.726 105.095 -1302.91 ENERGY: 156600 6376.6564 12140.4657 5002.0626 232.9110 -113567.1451 1093.5256 1.4098 0.0000 35261.1587 -53458.9554 308.9363 -88720.1140 -53261.0459 308.7451 -12301.9907 -135.9263 454170.0999 4.1012 1.0104 SMD 156700 -8.97598 -14.2864 4.80717 0 0 -346.063 PRESSURE: 156700 -11358.2 -50.2347 159.032 -50.2347 -11847.6 200.635 166.53 213.159 -13511.8 GPRESSURE: 156700 633.007 85.8705 -1.17934 -27.7407 462.14 217.815 -72.5089 157.193 -1547.75 PRESSAVG: 156700 774.647 80.6534 261.998 80.6534 498.347 -46.8187 268.598 -31.3603 -1282.82 GPRESSAVG: 156700 787.847 81.1616 257.677 78.183 502.652 -50.8231 265.863 -27.1553 -1281.3 ENERGY: 156700 6372.2642 12307.7488 5033.1912 245.4660 -113566.3195 1063.1984 1.6478 0.0000 35024.4163 -53518.3868 306.8622 -88542.8031 -53334.3545 308.1783 -12239.2147 -150.8670 453545.6792 -3.2769 3.0663 SMD 156800 -9.20434 -14.0726 5.15128 0 0 -465.954 PRESSURE: 156800 -11287.6 -213.829 341.167 -213.829 -12121.5 -117.522 348.755 -109.152 -13352 GPRESSURE: 156800 734.859 -90.6012 215.522 -174.454 502.765 -106.949 218.158 -44.7038 -1073.17 PRESSAVG: 156800 734.026 -22.6217 87.2189 -22.6217 570.247 -45.7984 96.0452 -38.8942 -1266.97 GPRESSAVG: 156800 729.229 -10.4855 85.6287 -25.4939 565.184 -39.5174 90.9708 -24.3026 -1263.31 ENERGY: 156800 6336.7028 12093.6164 5009.1050 232.0567 -113505.8394 1144.3629 1.4104 0.0000 35138.3184 -53550.2668 307.8601 -88688.5852 -53367.5675 308.4374 -12253.6862 54.8197 453347.8767 12.4352 10.3665 SMD 156900 -9.54452 -13.9371 5.21073 0 0 -486.956 PRESSURE: 156900 -11190.2 -220.781 -260.814 -220.781 -12076.7 467.849 -247.524 481.149 -13637.9 GPRESSURE: 156900 790.062 153.535 -282.935 -18.3412 167.649 -12.1213 -157.766 190.583 -1549.52 PRESSAVG: 156900 752.978 -29.4102 277.186 -29.4102 486.339 -8.70518 286.561 3.16321 -1185.83 GPRESSAVG: 156900 749.84 -40.9375 272.937 -21.7384 490.985 -15.8426 291.366 -3.24534 -1184.39 ENERGY: 156900 6446.1212 12257.8090 4988.3313 220.6517 -113470.0001 961.6756 1.2265 0.0000 35102.6473 -53491.5375 307.5476 -88594.1848 -53302.9005 308.5141 -12301.6153 -197.2707 453654.2921 17.8299 18.8103 SMD 157000 -9.1369 -14.2655 4.47504 0 0 -231.728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 157000 -10898 -263.085 -27.2875 -263.085 -11304.7 -70.1319 -15.9106 -52.2263 -13120.7 GPRESSURE: 157000 1164.37 -164.177 137.258 -58.4207 873.29 -168.701 50.1534 -219.816 -1190.94 PRESSAVG: 157000 946.403 -107.533 148.338 -107.533 439.573 -43.1752 159.019 -26.9372 -1350.01 GPRESSAVG: 157000 946.711 -109.546 146.591 -108.602 434.134 -36.1422 159.375 -27.3677 -1350.33 TIMING: 157000 CPU: 3578.48, 0.02283/step Wall: 3578.48, 0.02283/step, 37.0543 hours remaining, 175.324219 MB of memory 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 6288.3616 12149.7749 5034.8016 229.1266 -113286.6563 912.6408 1.0242 0.0000 35187.0764 -53483.8501 308.2873 -88670.9265 -53294.7243 308.2672 -11774.4448 282.2417 454351.3224 11.9885 10.1716 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 -9.30377 -13.883 5.00106 0 0 -414.81 PRESSURE: 157100 -11923.2 -206.865 -135.722 -206.865 -11807.9 164.551 -117.13 187.851 -13285 GPRESSURE: 157100 527.849 -242.175 70.0846 -35.1753 455.025 130.684 -72.9101 40.8856 -1004.63 PRESSAVG: 157100 621.56 -56.887 154.56 -56.887 439.971 -10.5454 170.436 6.32247 -1216.35 GPRESSAVG: 157100 622.1 -57.3332 150.796 -66.4924 450.963 -4.72416 173.97 10.9338 -1210.64 ENERGY: 157100 6408.8672 12329.3149 5002.0421 249.0694 -113472.9190 1065.7036 2.6925 0.0000 35004.1704 -53411.0589 306.6848 -88415.2293 -53233.1580 307.6243 -12338.7101 -7.2527 453913.5557 -51.6071 -45.8602 SMD 157200 -9.48481 -13.5501 4.99856 0 0 -414.289 PRESSURE: 157200 -12015.4 -165.425 -111.049 -165.425 -11651.2 130.163 -89.4188 144.786 -13627.3 GPRESSURE: 157200 557.933 45.3704 76.0839 96.8927 584.254 16.214 -191.494 143.743 -1264.59 PRESSAVG: 157200 614.197 -12.3918 139.946 -12.3918 561.676 78.6424 162.08 101.515 -1260.95 GPRESSAVG: 157200 621.606 -13.8364 150.317 -10.8119 552.632 76.7365 161.526 98.9805 -1261.88 ENERGY: 157200 6333.4317 12400.2330 5039.6694 236.0755 -113778.8645 1154.7588 2.4466 0.0000 35197.1221 -53415.1275 308.3753 -88612.2496 -53227.4046 309.0871 -12431.3117 -40.8000 454241.3323 -28.3607 -29.2127 SMD 157300 -9.32834 -13.5751 4.8344 0 0 -357.61 PRESSURE: 157300 -11758.9 -175.779 260.502 -175.779 -11835.9 227.838 282.527 245.607 -13423.7 GPRESSURE: 157300 757.42 -234.765 302.801 -128.796 481.051 256.775 104.539 298.464 -1166.51 PRESSAVG: 157300 636.102 33.7097 179.306 33.7097 619.689 60.8425 200.427 77.4927 -1247.9 GPRESSAVG: 157300 623.855 38.2174 173.998 36.4293 623.947 63.7168 191.936 73.7013 -1254.44 ENERGY: 157300 6356.3445 12239.7320 5009.2517 235.1217 -113461.4791 1118.5642 2.4202 0.0000 35179.1066 -53320.9382 308.2175 -88500.0448 -53133.0462 308.9415 -12339.4713 23.9857 455224.4875 2.6301 -2.2118 SMD 157400 -9.04323 -13.4141 4.61306 0 0 -281.063 PRESSURE: 157400 -11631.2 -69.957 340.041 -69.957 -11595.2 -149.846 359.438 -131.993 -13693.9 GPRESSURE: 157400 687.061 -120.571 130.599 -81.0432 642.407 27.9976 464.747 21.0985 -1273.89 PRESSAVG: 157400 688.906 -86.2744 220.634 -86.2744 529.231 -30.1162 241.756 -12.5591 -1229.02 GPRESSAVG: 157400 688.891 -89.4414 228.607 -84.7288 529.748 -38.5636 244.39 -2.77562 -1232.69 ENERGY: 157400 6436.2765 12267.7773 4990.6000 257.5930 -113718.4863 1270.3092 1.9547 0.0000 35242.5628 -53251.4129 308.7734 -88493.9756 -53066.7463 308.9389 -12306.7427 18.5268 454959.3970 -3.6279 -4.6844 SMD 157500 -8.82464 -13.4489 4.73492 0 0 -323.744 PRESSURE: 157500 -10550 -192.412 295.242 -192.412 -11627.5 -230.042 308.661 -217.909 -13509.6 GPRESSURE: 157500 1230.44 -138.413 95.5789 89.2405 545.247 -107.933 120.822 -240.436 -1229.82 PRESSAVG: 157500 667.056 -89.5732 107.134 -89.5732 479.412 50.1855 124.388 63.8778 -1269.25 GPRESSAVG: 157500 673.004 -80.2603 103.637 -95.7807 478.368 54.6277 130.456 60.0268 -1271.52 ENERGY: 157500 6410.8456 12264.3449 5015.9347 268.3976 -113606.7259 1173.1083 0.9337 0.0000 35177.1680 -53295.9931 308.2005 -88473.1611 -53116.0359 309.6792 -11895.6734 181.9532 455780.7384 -40.9256 -40.0494 SMD 157600 -9.42929 -13.7424 5.06589 0 0 -439.07 PRESSURE: 157600 -11081.6 -99.7644 247.938 -99.7644 -11896.1 23.8862 268.384 38.9975 -13850.8 GPRESSURE: 157600 528.694 -81.2169 255.787 -18.3376 268.79 211.109 153.818 -205.749 -1646.11 PRESSAVG: 157600 762.283 -149.333 161.004 -149.333 536.304 -14.1704 177.071 -0.474515 -1251.63 GPRESSAVG: 157600 757.025 -148.247 157.45 -147.316 536.266 -23.6398 174.131 -7.98618 -1250.27 ENERGY: 157600 6383.9786 12243.9763 5015.9518 256.3166 -113613.4123 1192.2959 1.8501 0.0000 35236.8915 -53282.1513 308.7237 -88519.0429 -53095.0929 309.0649 -12276.1429 -282.8743 455707.3924 15.6521 14.3402 SMD 157700 -9.79201 -13.9426 5.16269 0 0 -473.044 PRESSURE: 157700 -10672.4 -69.7091 399.248 -69.7091 -11455.5 3.02619 425.772 19.1605 -13421.7 GPRESSURE: 157700 1155.44 51.8898 529.031 -18.0382 741.362 -37.706 440.908 128.41 -1223.48 PRESSAVG: 157700 819.728 -107.414 131.987 -107.414 453.872 6.78558 158.395 24.6607 -1313.79 GPRESSAVG: 157700 820.462 -115.983 138.236 -96.5215 459.892 13.9611 153.694 28.7758 -1307.93 ENERGY: 157700 6298.4313 12285.5047 4996.1894 237.6744 -113573.0109 1309.0724 2.9074 0.0000 35317.5533 -53125.6780 309.4304 -88443.2313 -52934.8633 309.2376 -11849.8776 224.4421 455152.8032 -13.3969 -9.1933 SMD 157800 -9.67294 -14.2831 4.74103 0 0 -326.91 PRESSURE: 157800 -11038.9 151.98 444.098 151.98 -11692.9 -183.207 463.54 -159.891 -13618 GPRESSURE: 157800 1026.16 206.643 362.263 71.5694 777.548 -69.2369 463.234 104.34 -1333.2 PRESSAVG: 157800 766.888 -13.2541 280.361 -13.2541 540.093 -36.0788 301.611 -16.8108 -1310.26 GPRESSAVG: 157800 776.832 -19.3079 269.4 -21.6431 541.728 -38.0073 297.137 -15.9393 -1312.6 ENERGY: 157800 6335.7509 12156.7042 5005.0110 244.3411 -113633.3048 1223.0651 2.2769 0.0000 35540.5390 -53125.6167 311.3841 -88666.1557 -52933.7435 310.2151 -12116.6082 156.8379 455079.8083 -1.0945 1.9869 SMD 157900 -10.034 -14.6439 5.00635 0 0 -419.428 PRESSURE: 157900 -11270.4 -29.6354 596.227 -29.6354 -11602.1 -313.61 613.773 -288.771 -13588.2 GPRESSURE: 157900 784.722 -45.2608 492.667 107.687 603.606 -210.767 375.471 9.07226 -1412.81 PRESSAVG: 157900 699.403 -73.0732 205.808 -73.0732 580.924 -92.2767 225.773 -69.2277 -1241.84 GPRESSAVG: 157900 697.359 -69.8856 215.246 -68.1355 576.794 -88.2209 234.144 -64.3883 -1242.21 ENERGY: 157900 6270.6536 12194.2967 4995.6733 247.4651 -113332.0968 1031.2269 1.7978 0.0000 35483.4526 -53107.5307 310.8839 -88590.9833 -52919.1341 308.9356 -12153.5693 -8.1619 456018.1555 12.8300 10.6487 SMD 158000 -10.1866 -14.2996 5.04713 0 0 -433.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 158000 -11966.6 -20.8301 669.668 -20.8301 -12138.8 -7.30986 686.206 11.0163 -13520.7 GPRESSURE: 158000 254.654 -265.695 296.143 -147.946 272.396 -82.8317 331.965 -81.5318 -1566.57 PRESSAVG: 158000 760.182 0.56073 190.788 0.56073 607.269 -74.6294 206.345 -51.8341 -1356.11 GPRESSAVG: 158000 753.658 -3.16131 187.086 -4.55454 604.537 -83.8182 202.109 -48.5597 -1354.13 TIMING: 158000 CPU: 3601.31, 0.0228201/step Wall: 3601.31, 0.0228201/step, 37.032 hours remaining, 175.324219 MB of memory 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 6401.2518 12275.9454 5078.4043 248.3538 -113317.5024 956.2272 1.4519 0.0000 35139.0124 -53216.8554 307.8662 -88355.8679 -53034.6976 309.3651 -12542.0556 -346.5051 455726.9549 3.7788 1.3552 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 -9.53023 -13.9277 4.9776 0 0 -410.135 PRESSURE: 158100 -11359.9 -335.946 379.354 -335.946 -11799.4 -189.047 397.628 -187.615 -13577 GPRESSURE: 158100 857.322 -397.74 74.0281 -319.906 866.235 -195.064 154.463 -104.668 -1176.35 PRESSAVG: 158100 703.683 -109.176 231.174 -109.176 616.725 -10.1464 248.317 1.35039 -1403.53 GPRESSAVG: 158100 707.255 -104.345 229.205 -113.689 614.533 -3.4096 243.23 -12.6002 -1404.66 ENERGY: 158100 6458.0449 12142.2965 5020.4239 239.3807 -113594.5791 1279.2603 2.0066 0.0000 35228.5310 -53224.6350 308.6505 -88453.1660 -53043.8740 309.2882 -12245.4333 182.4041 454164.8091 -27.7061 -27.6241 SMD 158200 -8.93836 -13.7772 5.15773 0 0 -473.058 PRESSURE: 158200 -10884.1 103.329 26.8465 103.329 -11369.9 -245.759 47.747 -232.244 -13187.1 GPRESSURE: 158200 915.132 81.0249 4.49567 147.893 713.304 -254.418 303.561 -207.723 -959.173 PRESSAVG: 158200 816.598 -34.6927 53.9692 -34.6927 539.05 -5.50232 72.7864 0.210853 -1295.66 GPRESSAVG: 158200 815.299 -32.1001 65.4893 -39.9049 534.178 1.23871 86.412 3.29481 -1292.82 ENERGY: 158200 6323.7433 12270.0371 5047.8652 248.3372 -113299.3939 1025.2864 1.8690 0.0000 35244.2237 -53138.0319 308.7880 -88382.2556 -52956.8500 309.3408 -11813.7236 223.0876 455009.7537 19.9960 18.8866 SMD 158300 -9.05542 -13.6026 5.22382 0 0 -496.366 PRESSURE: 158300 -11682.6 230.655 180.863 230.655 -11914.5 49.9439 203.712 65.4792 -13607.9 GPRESSURE: 158300 458.97 243.845 -1.58133 45.2343 296.358 -93.3865 50.5331 -61.2181 -1366.46 PRESSAVG: 158300 649.875 21.9452 196.776 21.9452 576.624 -18.9759 217.826 -5.96245 -1197.63 GPRESSAVG: 158300 658.53 28.4034 189.96 33.8352 576.14 -27.6226 207.078 2.41725 -1201.53 ENERGY: 158300 6299.0276 12236.0015 4978.7348 245.6208 -113486.9139 1045.9821 2.7481 0.0000 35501.7887 -53177.0101 311.0446 -88678.7988 -52987.6560 309.5501 -12401.6284 -203.7113 456087.5217 9.6214 11.0472 SMD 158400 -9.04047 -14.0297 5.22649 0 0 -497.639 PRESSURE: 158400 -11080.1 486.253 142.531 486.253 -11464.1 463.021 156.219 475.821 -12745.3 GPRESSURE: 158400 1028.85 138.947 75.9107 284.33 759.855 255.151 181.98 258.597 -764.168 PRESSAVG: 158400 683.429 114.045 125.637 114.045 369.607 -23.3305 141.682 -9.44608 -1067.33 GPRESSAVG: 158400 679.892 101.781 126.841 117.346 374.417 -27.6142 153.726 -12.2654 -1066.64 ENERGY: 158400 6379.0956 12306.3100 4978.3658 245.1657 -113289.3792 1147.7165 0.8591 0.0000 35050.9073 -53180.9591 307.0943 -88231.8664 -52996.8085 309.5154 -11763.1746 341.5112 456890.1837 -4.7654 -4.1114 SMD 158500 -9.20865 -14.7013 5.13967 0 0 -467.826 PRESSURE: 158500 -11785.5 199.58 84.325 199.58 -12483.4 -292.614 98.0073 -281.023 -13299.4 GPRESSURE: 158500 210.435 97.6177 18.3721 206.834 -441.493 -259.236 280.696 -224.456 -1421.22 PRESSAVG: 158500 682.892 63.7356 249.254 63.7356 386.088 -12.0694 261.397 -1.28493 -1104.13 GPRESSAVG: 158500 682.539 57.9333 245.09 58.2039 393.085 -1.1431 261.791 6.7624 -1103.12 ENERGY: 158500 6382.2250 12251.7542 4946.7072 248.1185 -113171.8067 883.3620 1.1045 0.0000 35240.2272 -53218.3080 308.7530 -88458.5352 -53034.3982 308.8708 -12522.8133 -550.7584 457684.9089 -11.7156 -9.1644 SMD 158600 -9.74654 -14.6271 5.21204 0 0 -493.316 PRESSURE: 158600 -11349.6 278.349 -24.739 278.349 -11761.9 119.95 -11.4832 131.072 -13702.7 GPRESSURE: 158600 546.348 83.6643 97.293 29.1553 314.368 180.554 155.073 29.9019 -1765.01 PRESSAVG: 158600 715.246 -1.86307 162.645 -1.86307 406.228 -28.4597 176.452 -18.1343 -1160.21 GPRESSAVG: 158600 709.139 10.4111 169.595 -4.98666 406.246 -27.6 167.287 -15.7109 -1155.59 ENERGY: 158600 6365.3790 12290.6251 5003.3766 241.1493 -113350.9513 993.3819 1.3491 0.0000 35189.9609 -53265.7294 308.3126 -88455.6903 -53072.5830 309.0182 -12271.4162 -301.4319 456594.4712 -12.9127 -13.4009 SMD 158700 -9.9182 -14.5052 5.21097 0 0 -493.291 PRESSURE: 158700 -11223.9 446.737 63.2389 446.737 -11909.4 -95.914 85.4187 -83.0394 -13141.1 GPRESSURE: 158700 874.213 181.996 134.895 203.477 478.086 196.886 245.92 25.9559 -1090.12 PRESSAVG: 158700 666.705 78.7674 96.0337 78.7674 618.443 34.8666 111.143 49.4077 -1259.99 GPRESSAVG: 158700 667.182 80.7585 95.2789 75.1605 616.185 24.5642 115.388 48.2002 -1261.3 ENERGY: 158700 6369.2752 12282.6320 4974.5845 236.7346 -113361.8217 1133.7880 1.7815 0.0000 35053.1869 -53309.8389 307.1142 -88363.0258 -53129.7070 308.5005 -12091.4767 87.3922 456243.4269 8.3861 7.3565 SMD 158800 -10.1377 -14.6003 5.00403 0 0 -421.746 PRESSURE: 158800 -12129.8 -8.42237 -17.6252 -8.42237 -12448.3 -117.791 3.24392 -104.509 -14078.2 GPRESSURE: 158800 46.3416 -172.265 114.089 -49.0754 33.0007 36.075 94.1087 -132.963 -1997.36 PRESSAVG: 158800 678.471 -3.0089 23.0032 -3.0089 496.109 -17.8701 45.7914 -7.31975 -1213.99 GPRESSAVG: 158800 680.748 -9.02427 24.8882 6.93688 493.727 -18.3375 42.0031 -13.8083 -1216.59 ENERGY: 158800 6406.8295 12237.5295 4978.4899 243.7964 -113320.2851 1040.0351 2.6020 0.0000 35158.9078 -53252.0948 308.0405 -88411.0026 -53068.3132 309.4732 -12885.3963 -639.3403 457052.8004 -13.1378 -14.0398 SMD 158900 -9.5669 -14.4854 4.76444 0 0 -338.863 PRESSURE: 158900 -11287 299.16 140.972 299.16 -11622.3 188.568 156.831 198.64 -12727.3 GPRESSURE: 158900 959.394 48.515 155.234 132.053 891.487 147.848 126.167 197.729 -714.4 PRESSAVG: 158900 623.961 27.3163 69.7633 27.3163 580.298 4.59798 89.8573 16.3441 -1203.3 GPRESSAVG: 158900 618.422 30.2661 72.2567 18.3988 584.629 11.0917 83.1825 11.1175 -1207.34 ENERGY: 158900 6292.8765 12247.2538 4992.2032 236.5890 -113833.2501 1389.2778 1.6380 0.0000 35406.4144 -53266.9974 310.2090 -88673.4119 -53086.9325 308.2059 -11878.8878 378.8270 455839.9926 0.3198 -1.4311 SMD 159000 -9.54728 -13.9152 4.73615 0 0 -329.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 159000 -11509 161.49 -131.683 161.49 -11810.3 -54.3164 -109.607 -46.8732 -13524 GPRESSURE: 159000 769.624 70.9036 -141.334 161.518 426.662 -7.24179 -94.9619 -124.624 -1572.32 PRESSAVG: 159000 544.914 -97.2699 97.6419 -97.2699 496.563 -28.6899 117.463 -19.2705 -1098.28 GPRESSAVG: 159000 543.234 -102.251 98.8551 -94.7259 488.555 -36.5248 131.083 -18.0526 -1090.41 TIMING: 159000 CPU: 3624.05, 0.022747/step Wall: 3624.05, 0.022747/step, 36.907 hours remaining, 175.324219 MB of memory 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 6418.6707 12198.0112 5064.8658 244.6818 -113570.3045 1219.7303 2.0211 0.0000 35128.5275 -53293.7962 307.7743 -88422.3237 -53104.9541 309.2466 -12281.1111 -125.3440 457062.5352 -18.9337 -19.5413 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 -9.38222 -13.9141 4.76918 0 0 -341.205 PRESSURE: 159100 -11675.6 158.353 238.118 158.353 -11793.3 -452.228 259.749 -437.143 -13200.6 GPRESSURE: 159100 408.426 118.648 286.441 219.888 411.714 -104.621 -26.2817 -246.489 -1265.43 PRESSAVG: 159100 625.265 19.0498 249.033 19.0498 491.867 -63.5937 271.764 -53.3605 -1092.19 GPRESSAVG: 159100 630.484 19.6093 238.328 23.1572 492.033 -59.0303 262.425 -52.5643 -1096.2 ENERGY: 159100 6285.8025 12137.0440 4996.0468 248.9410 -113399.8578 1202.0048 2.1987 0.0000 35255.4636 -53272.3565 308.8864 -88527.8200 -53088.0640 308.0637 -12223.2075 -148.4290 455713.7752 8.3141 8.7714 SMD 159200 -9.00797 -14.0105 4.35719 0 0 -198.428 PRESSURE: 159200 -11502.1 -240.21 185.58 -240.21 -11827.7 -246.989 208.775 -240.734 -13589.3 GPRESSURE: 159200 615.744 -238.419 254.632 -205.566 429.005 -247.901 385.686 -5.95887 -1616.08 PRESSAVG: 159200 611.322 69.9013 300.071 69.9013 437.369 -111.116 321.434 -100.242 -1071.54 GPRESSAVG: 159200 609.806 83.1027 312.148 71.236 436.824 -118.268 325.812 -102.234 -1060.48 ENERGY: 159200 6281.2079 12236.4922 5001.7749 225.0195 -113392.8001 1151.5003 2.2463 0.0000 35200.7802 -53293.7788 308.4073 -88494.5590 -53105.7623 308.0937 -12306.3807 -190.4434 455960.7737 -7.6172 -4.6180 SMD 159300 -9.01623 -13.9494 4.30299 0 0 -179.948 PRESSURE: 159300 -11500.6 -217.142 386.354 -217.142 -11404.5 -175.558 400.582 -167.128 -13128.5 GPRESSURE: 159300 527.136 -1.67378 279.347 24.9824 809.574 -111 446.495 -60.3408 -1092.06 PRESSAVG: 159300 603.995 10.0147 76.1521 10.0147 472.838 10.2449 94.5169 21.0608 -1118.51 GPRESSAVG: 159300 610.303 8.19633 68.311 3.91614 474.356 20.6445 100.096 20.2109 -1123.39 ENERGY: 159300 6436.2939 12278.3267 5025.3927 231.5150 -113342.6067 1095.5046 1.1701 0.0000 35062.8250 -53211.5787 307.1987 -88274.4036 -53029.3276 307.7762 -12011.1912 81.5497 456196.6186 -13.8914 -12.9096 SMD 159400 -9.1859 -13.5638 4.27122 0 0 -169.259 PRESSURE: 159400 -10774.5 -445.599 119.857 -445.599 -11157.9 16.6205 138.207 35.0232 -12897 GPRESSURE: 159400 1267.5 -127.273 -44.6903 -151.88 868.119 -189.572 86.9582 -47.1442 -723.025 PRESSAVG: 159400 554.246 -19.9342 224.655 -19.9342 463.929 52.0666 240.216 65.4086 -1026.9 GPRESSAVG: 159400 554.459 -29.3527 215.662 -19.5102 466.832 49.2357 232.192 59.9197 -1039.75 ENERGY: 159400 6259.1018 12250.3583 5074.7987 245.4751 -113493.9810 1322.9162 2.6090 0.0000 35180.7072 -53158.0147 308.2315 -88338.7219 -52973.7055 307.8370 -11609.7982 470.8664 456633.8401 -2.9082 -6.1518 SMD 159500 -9.92142 -13.6062 4.78693 0 0 -348.76 PRESSURE: 159500 -12005.2 -78.9298 346.971 -78.9298 -11969.5 5.21223 362.055 17.4314 -13112.8 GPRESSURE: 159500 262.631 -35.1376 214.112 -28.8813 349.187 -147.516 204.316 -65.8 -1102.26 PRESSAVG: 159500 574.068 42.5488 112.281 42.5488 440.313 7.37657 129.055 22.0973 -1060.17 GPRESSAVG: 159500 574.442 44.9938 116.119 37.4804 431.233 13.5449 133.917 31.468 -1053.35 ENERGY: 159500 6319.8492 12173.3292 5056.3839 263.7894 -113307.9114 1273.0118 1.4180 0.0000 35219.6670 -53000.4629 308.5728 -88220.1299 -52817.9173 308.7940 -12362.4869 -163.4804 455995.7532 -15.2619 -15.8909 SMD 159600 -9.59 -14.4921 4.61629 0 0 -289.829 PRESSURE: 159600 -11210.7 329.319 166.232 329.319 -11577.9 -141.162 181.806 -125.454 -13000 GPRESSURE: 159600 1040.64 111.003 -23.3709 232.847 582.653 -78.2908 42.2861 -140.529 -893.036 PRESSAVG: 159600 751.667 -26.1464 131.554 -26.1464 409.874 -11.9348 147.354 5.54738 -1225.22 GPRESSAVG: 159600 751.977 -19.9429 139.584 -19.7058 416.866 -19.7991 146.883 7.0854 -1223.77 ENERGY: 159600 6398.5002 12300.8349 5086.4214 243.4074 -113426.3706 1301.2177 1.4503 0.0000 35198.3399 -52896.1989 308.3860 -88094.5388 -52713.1378 309.1282 -11929.5010 243.4202 454902.5542 -21.2254 -18.3103 SMD 159700 -10.3642 -15.0916 4.49205 0 0 -247.016 PRESSURE: 159700 -11329.6 -311.443 659.677 -311.443 -11792.8 119.069 678.974 129.623 -13022.7 GPRESSURE: 159700 1115.71 -435.078 501.052 -297.627 500.429 240.848 506.187 85.9403 -897.896 PRESSAVG: 159700 665.739 -74.1079 210.214 -74.1079 500.522 -41.215 229.029 -26.7885 -1195.79 GPRESSAVG: 159700 666.247 -74.1907 204.239 -71.6869 503.562 -36.2811 232.579 -34.0238 -1196.51 ENERGY: 159700 6360.7739 12201.0599 4984.3176 249.7251 -113284.5642 1193.3112 2.3801 0.0000 35427.9690 -52865.0274 310.3978 -88292.9964 -52680.3467 309.9084 -12048.3869 239.4139 456047.8235 -9.8415 -8.8989 SMD 159800 -10.3253 -15.0279 4.35502 0 0 -199.759 PRESSURE: 159800 -11795.3 51.1312 224.55 51.1312 -12136.8 197.747 234.164 205.905 -13495 GPRESSURE: 159800 425.721 -11.5299 119.005 -64.156 285.586 445.949 191.132 210.208 -1372.39 PRESSAVG: 159800 679.881 -19.5323 147.55 -19.5323 516.771 -81.3797 160.504 -75.0528 -1183.08 GPRESSAVG: 159800 672.039 -28.9519 153.181 -26.9458 513.281 -82.626 155.261 -64.4152 -1186.53 ENERGY: 159800 6385.7792 12287.9627 5090.4837 255.4876 -113308.7786 1097.4589 1.6786 0.0000 35297.4482 -52892.4797 309.2543 -88189.9279 -52707.1604 309.7592 -12475.7089 -220.3626 457091.5959 4.5241 -0.4028 SMD 159900 -10.544 -15.3614 4.76572 0 0 -342.782 PRESSURE: 159900 -11740 124.211 567.154 124.211 -12251.5 64.5312 576.024 75.8878 -13230.4 GPRESSURE: 159900 457.878 19.1538 226.697 -1.6114 259.862 281.695 407.81 213.755 -1117.37 PRESSAVG: 159900 566.977 36.1014 97.5565 36.1014 577.833 54.3284 107.899 64.031 -1084.81 GPRESSAVG: 159900 565.444 39.7717 87.7043 42.7905 587.253 53.2325 111.535 63.2468 -1087.67 ENERGY: 159900 6339.5073 12366.5515 5113.6651 240.4905 -113217.7547 1096.9920 1.9589 0.0000 35156.3020 -52902.2874 308.0177 -88058.5894 -52721.2504 309.5052 -12407.2836 -133.2111 457060.4101 19.9989 21.6740 SMDTITLE: TS CURRENT_POSITION FORCE SMD 160000 -10.3248 -14.658 4.56113 0 0 -272.055 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 160000 -11720 -153.556 194.382 -153.556 -11585.6 96.6079 200.42 102.462 -13063.6 GPRESSURE: 160000 281.271 -233.424 217.25 -60.9601 727.503 137.124 5.89089 -6.17355 -1051.46 PRESSAVG: 160000 550.524 64.9459 75.8312 64.9459 524.822 -44.2076 82.5363 -34.6979 -1178.1 GPRESSAVG: 160000 548.753 68.7435 68.9174 59.5867 512.149 -37.2638 85.2392 -41.4935 -1173.98 TIMING: 160000 CPU: 3646.83, 0.0227823/step Wall: 3646.83, 0.0227823/step, 36.9579 hours remaining, 175.324219 MB of memory 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 6454.2002 12131.5134 5077.1814 247.3316 -113555.3691 1358.9716 1.5163 0.0000 35354.1191 -52930.5356 309.7508 -88284.6547 -52758.3367 310.3417 -12123.0568 -14.2296 455927.2271 -34.2494 -37.6914 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 -9.73851 -14.4051 4.67162 0 0 -310.785 PRESSURE: 160100 -11552.4 135.238 143.63 135.238 -11784.9 -17.3561 154.884 -4.8661 -13171.9 GPRESSURE: 160100 457.963 -61.774 69.787 -105.446 558.832 -76.1228 151.352 15.6818 -1082.94 PRESSAVG: 160100 535.047 -0.599966 135.659 -0.599966 551.523 -128.325 143.491 -118.469 -1081.9 GPRESSAVG: 160100 536.652 -7.44015 146.123 6.26752 550.265 -126.141 124.601 -112.41 -1081.18 ENERGY: 160100 6351.2289 12178.6027 5046.1262 243.2066 -113379.4281 1291.8115 1.7706 0.0000 35272.2828 -52994.3988 309.0338 -88266.6816 -52818.3241 310.2792 -12169.7485 -22.0466 455625.5274 1.5576 1.9124 SMD 160200 -9.73621 -14.5961 4.67426 0 0 -312.049 PRESSURE: 160200 -11783.8 155.91 309.306 155.91 -11603.5 -198.539 318.693 -182.739 -12881.1 GPRESSURE: 160200 553.787 -176.855 120.053 15.609 562.704 -124.572 250.674 -173.333 -1003.74 PRESSAVG: 160200 593.099 -79.7564 122.781 -79.7564 551.358 -86.0563 131.024 -70.9365 -1089.67 GPRESSAVG: 160200 602.743 -76.7797 123.387 -84.2698 557.671 -96.0161 139.454 -78.4232 -1093.8 ENERGY: 160200 6360.4953 12251.3165 5034.0272 250.1723 -113411.6546 1035.4189 2.7758 0.0000 35440.9903 -53036.4585 310.5119 -88477.4488 -52848.6617 309.9205 -12089.4522 37.5831 455551.1263 18.2631 22.2039 LDB: ============= START OF LOAD BALANCING ============== 3660.15 LDB: ============== END OF LOAD BALANCING =============== 3660.15 SMD 160300 -10.0068 -14.4824 4.87027 0 0 -380.492 PRESSURE: 160300 -11668 -56.2763 361.583 -56.2763 -11902.6 -226.227 368.184 -213.405 -12764.4 GPRESSURE: 160300 262.441 -88.1249 141.548 -28.4943 189.372 -243.486 115.541 -28.8669 -995.706 PRESSAVG: 160300 597.406 41.1763 132.07 41.1763 453.451 -138.89 142.122 -126.839 -1109.58 GPRESSAVG: 160300 589.632 37.4952 135.455 45.5716 453.923 -149.017 150.164 -115.849 -1108.58 ENERGY: 160300 6456.5909 12388.1516 5024.4815 238.4501 -113206.2521 1065.5125 3.4332 0.0000 34952.6201 -53077.0123 306.2331 -88029.6324 -52893.7016 309.0294 -12111.6956 -181.2975 456561.4649 -19.5738 -21.6765 LDB: ============= START OF LOAD BALANCING ============== 3662.45 LDB: TIME 3662.45 LOAD: AVG 1.56176 MAX 1.60958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28386 LDB: TIME 3662.45 LOAD: AVG 1.56176 MAX 1.60958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28386 LDB: ============== END OF LOAD BALANCING =============== 3662.45 SMD 160400 -10.3125 -14.2613 5.00391 0 0 -427.263 PRESSURE: 160400 -11592.4 -217.296 189.966 -217.296 -11428.4 -161.662 188.84 -155.019 -12703.8 GPRESSURE: 160400 735.886 8.78334 183.444 -103.746 816.598 -109.647 1.6799 -28.1563 -485.111 PRESSAVG: 160400 602.591 -123.112 101.4 -123.112 477.749 -48.7182 104.526 -35.6087 -1069.65 GPRESSAVG: 160400 608.904 -112.976 110.234 -124.622 480.472 -37.3282 105.126 -38.7146 -1064.15 ENERGY: 160400 6241.1711 12207.7292 5070.9954 250.5868 -113422.5190 1221.0802 1.7171 0.0000 35388.1869 -53041.0524 310.0493 -88429.2392 -52849.8580 308.9612 -11908.2243 355.7911 455033.8755 3.5650 8.4101 SMD 160500 -9.96797 -14.2679 4.76089 0 0 -343.187 PRESSURE: 160500 -12152.1 -283.542 -25.5474 -283.542 -12077.2 -371.295 -18.9337 -357.212 -13398.1 GPRESSURE: 160500 -33.3092 -143.071 -45.0101 -151.503 217.582 -297.384 -86.1723 -110.055 -1371.07 PRESSAVG: 160500 658.398 -69.8541 231.981 -69.8541 532.339 -252.073 233.634 -240.16 -1116.36 GPRESSAVG: 160500 651.065 -68.2033 223.2 -69.2582 532.604 -262.446 230.484 -240.061 -1112.6 ENERGY: 160500 6373.8778 12269.8565 5064.8137 248.5503 -113200.6754 1131.1420 2.0798 0.0000 35060.5994 -53049.7559 307.1792 -88110.3553 -52866.8955 308.6503 -12542.4562 -395.5996 456013.1850 24.7919 23.6884 SMD 160600 -9.54514 -13.992 4.86056 0 0 -378.161 PRESSURE: 160600 -11277 -37.3493 258.899 -37.3493 -11860.5 -191.812 259.217 -172.858 -12676.3 GPRESSURE: 160600 875.814 -106.161 84.0203 -174.423 476.867 -191.258 124.03 -283.212 -782.201 PRESSAVG: 160600 595.683 -8.12815 211.425 -8.12815 467.517 -29.5291 215.672 -15.5823 -1048.88 GPRESSAVG: 160600 599.278 -16.139 217.582 -6.51318 455.691 -28.4736 211.726 -19.647 -1062.17 ENERGY: 160600 6349.9527 12244.5822 5029.9765 243.1175 -113181.1764 1004.0330 2.4915 0.0000 35087.0417 -53219.9813 307.4108 -88307.0230 -53034.2763 307.9911 -11937.9118 190.1601 455912.5893 4.7749 -2.4000 SMD 160700 -9.47918 -13.9081 5.00692 0 0 -429.352 PRESSURE: 160700 -11493.1 -267.103 242.045 -267.103 -11757.5 -98.7767 248.562 -77.0197 -12773.3 GPRESSURE: 160700 450.906 -86.3441 -35.7514 -144.416 598.516 -197.079 98.9205 -203.884 -902.791 PRESSAVG: 160700 670.511 -32.1545 183.364 -32.1545 352.483 -126.753 185.937 -102.278 -1061.33 GPRESSAVG: 160700 665.341 -34.7022 173.356 -33.4779 357.387 -122.572 187.668 -95.4797 -1056.93 ENERGY: 160700 6334.2340 12198.1121 5053.4227 262.4732 -113677.9685 1394.6225 2.0166 0.0000 35153.9334 -53279.1540 307.9969 -88433.0874 -53099.8174 308.2844 -12007.9431 48.8770 454664.9378 -12.7784 -11.3999 SMD 160800 -9.45834 -14.0525 4.60478 0 0 -289.997 PRESSURE: 160800 -11845.4 -204.038 131.402 -204.038 -12095.8 -66.8186 146.886 -48.6782 -13156.6 GPRESSURE: 160800 276.457 -119.273 45.0933 -4.97786 -71.2062 -58.2935 245.169 -117.088 -1305.53 PRESSAVG: 160800 636.869 -10.1017 83.4199 -10.1017 426.419 -100.203 95.0497 -79.1306 -1087.67 GPRESSAVG: 160800 638.697 -12.4526 91.311 -6.60925 434.87 -96.2698 97.7887 -78.4216 -1084.65 ENERGY: 160800 6418.9127 12176.6352 5017.1323 247.0267 -113561.7686 1258.6504 2.3209 0.0000 35316.3362 -53124.7542 309.4198 -88441.0904 -52943.6772 309.0890 -12365.9251 -366.7613 455414.6597 -8.1270 -3.6930 SMD 160900 -9.22772 -14.4128 4.56116 0 0 -275.194 PRESSURE: 160900 -11622.8 -114.776 126.854 -114.776 -12184.5 182.83 139.347 191.916 -13477.8 GPRESSURE: 160900 717.229 -103.512 235.876 -81.1563 356.485 58.6256 123.271 40.6564 -1223.88 PRESSAVG: 160900 635.114 -88.4819 112.715 -88.4819 456.627 8.79908 125.613 22.5759 -1146.68 GPRESSAVG: 160900 639.875 -76.278 107.577 -105.912 456.276 10.8499 134.243 21.3966 -1147.76 ENERGY: 160900 6368.9158 12166.5725 5005.5691 254.5544 -113560.4204 1221.4589 2.9982 0.0000 35347.8934 -53192.4579 309.6963 -88540.3513 -53003.7672 309.3288 -12428.3646 -50.0547 455433.8176 -18.3143 -17.2025 SMD 161000 -9.86446 -14.2817 4.83469 0 0 -370.563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 161000 -12326.8 84.9078 63.1985 84.9078 -12663.5 -346.928 73.9692 -330.595 -13598.2 GPRESSURE: 161000 116.204 180.088 261.482 69.6861 173.485 -194.542 37.9545 -219.819 -1345.38 PRESSAVG: 161000 868.555 -17.9138 150.273 -17.9138 419.958 -127.837 163.755 -114.99 -1217.94 GPRESSAVG: 161000 868.503 -26.4405 158.905 -7.85153 415.653 -129.072 151.765 -106.098 -1209.66 TIMING: 161000 CPU: 3669.76, 0.022929/step Wall: 3669.76, 0.022929/step, 37.1896 hours remaining, 175.324219 MB of memory 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 6446.8561 12302.4892 5037.5391 267.2251 -113579.9774 1229.0436 3.1485 0.0000 35096.0932 -53197.5825 307.4901 -88293.6757 -53010.0327 309.1679 -12862.8329 -351.8987 454922.6664 23.5258 24.8313 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 -9.98437 -14.5367 4.90101 0 0 -393.948 PRESSURE: 161100 -10503.5 256.488 -24.4731 256.488 -11823.5 -184.705 -14.1687 -180.336 -12825.1 GPRESSURE: 161100 1446.14 68.4658 171.753 114.851 690.572 23.9478 159.139 -0.668152 -536.237 PRESSAVG: 161100 936.493 -95.6026 173.74 -95.6026 445.775 -80.6617 183.987 -68.6027 -1413.24 GPRESSAVG: 161100 939.442 -90.3189 164.507 -96.9492 433.096 -90.6587 195.904 -82.3823 -1415.45 ENERGY: 161100 6374.8554 12130.0174 5044.1108 236.4693 -113526.7912 1307.8527 2.4217 0.0000 35215.1562 -53215.9076 308.5333 -88431.0638 -53037.5832 309.1513 -11717.3916 533.4903 454231.6780 -10.3245 -14.3051 SMD 161200 -10.0643 -14.5697 4.51419 0 0 -259.919 PRESSURE: 161200 -11204.4 170.575 54.7737 170.575 -12026 -274.553 69.582 -271.709 -13713.9 GPRESSURE: 161200 670.104 68.4788 97.6545 -74.6348 403.602 15.7993 171.803 126.483 -1265.87 PRESSAVG: 161200 894.163 39.0305 102.162 39.0305 417.59 -123.158 117.211 -119.455 -1306.43 GPRESSAVG: 161200 882.278 34.5879 105.799 44.6098 431.862 -123.3 107.472 -115.218 -1314.28 ENERGY: 161200 6371.8607 12257.0200 5031.4177 228.0918 -113578.1706 1109.9810 3.1316 0.0000 35313.1245 -53263.5432 309.3916 -88576.6677 -53083.5756 308.7342 -12314.7847 -64.0550 453874.9578 1.7737 -0.0470 SMD 161300 -10.0553 -14.9532 4.47822 0 0 -247.769 PRESSURE: 161300 -11759.3 -232.881 418.372 -232.881 -11830.8 -348.899 426.639 -338.445 -13684.2 GPRESSURE: 161300 335.339 -178.628 330.34 -25.7582 323.023 -231.678 321.683 -198.878 -1461.85 PRESSAVG: 161300 856.908 -100.457 215.054 -100.457 472.257 -42.2218 225.262 -34.7084 -1320.09 GPRESSAVG: 161300 852.904 -88.6676 218.073 -100.395 469.808 -29.793 225.189 -39.6013 -1312.93 ENERGY: 161300 6412.7624 12294.2628 5003.9839 245.7532 -113271.9669 1038.2709 1.4729 0.0000 35049.6575 -53225.8033 307.0833 -88275.4608 -53042.0952 308.8741 -12424.7645 -267.8300 454104.5156 3.0237 3.2590 SMD 161400 -10.0071 -14.8773 4.58717 0 0 -285.965 PRESSURE: 161400 -11498.9 412.267 175.418 412.267 -11899.8 -173.844 180.958 -164.72 -13733.9 GPRESSURE: 161400 739.158 213.031 -62.6373 273.498 620.368 87.0603 -73.3879 10.2878 -1280.95 PRESSAVG: 161400 811.335 51.5052 189.949 51.5052 506.477 -43.4264 197.003 -35.544 -1318.46 GPRESSAVG: 161400 821.106 37.2628 170.905 47.2749 504.641 -51.7792 189.205 -32.1526 -1320.29 ENERGY: 161400 6506.7777 12095.7975 5058.0277 237.7671 -113597.8372 1180.9532 0.6520 0.0000 35273.4243 -53244.4378 309.0438 -88517.8621 -53065.0737 308.9833 -12377.5129 26.1916 452951.0541 -0.2174 1.8188 SMD 161500 -9.70288 -14.2946 4.92434 0 0 -403.445 PRESSURE: 161500 -11007.4 166.262 627.734 166.262 -11632 -325.208 627.032 -313.528 -13535.1 GPRESSURE: 161500 955.751 116.216 207.048 176.782 612.24 -311.992 240.102 -88.2281 -1221.06 PRESSAVG: 161500 945.127 74.1691 160.712 74.1691 476.268 54.539 165.875 66.3665 -1407.95 GPRESSAVG: 161500 945.267 70.9524 163.953 77.7422 476.684 61.2672 169.842 67.5245 -1406.77 ENERGY: 161500 6303.5660 12326.8551 5035.2758 262.8670 -113621.9203 1160.8266 1.3768 0.0000 35310.1086 -53221.0444 309.3652 -88531.1530 -53029.7482 309.3206 -12058.1711 115.6426 453523.8747 4.4803 5.0589 SMD 161600 -9.66291 -14.1151 5.07058 0 0 -454.593 PRESSURE: 161600 -11380.5 -76.9977 54.4004 -76.9977 -11477.5 -100.039 49.2201 -93.7149 -13833.5 GPRESSURE: 161600 892.085 -36.5365 55.2182 88.2085 591.452 -86.8057 49.2792 -105.918 -1378.05 PRESSAVG: 161600 810.682 91.9391 199.108 91.9391 433.516 -19.66 193.669 -10.0993 -1279.16 GPRESSAVG: 161600 812.015 91.4029 203.189 88.1577 431.387 -27.9469 196.554 -8.83832 -1276.28 ENERGY: 161600 6365.5191 12278.9929 5089.0209 257.2177 -113410.3433 989.5669 1.4057 0.0000 35247.6124 -53181.0077 308.8177 -88428.6201 -52993.2086 308.9570 -12230.4641 35.1626 454315.0024 -11.6548 -10.9608 SMD 161700 -9.51695 -14.3339 5.36421 0 0 -556.948 PRESSURE: 161700 -11293.1 -312.087 216.8 -312.087 -12213.4 -40.2942 221.511 -25.1651 -14192.3 GPRESSURE: 161700 1021.78 -44.9271 158.085 5.81421 277.961 15.5437 61.8244 -142.781 -1577.81 PRESSAVG: 161700 784.773 94.0964 95.8523 94.0964 455.015 -18.9075 95.0512 -8.10499 -1189.38 GPRESSAVG: 161700 783.008 108.103 106.481 92.6649 456.472 -15.6699 97.406 -15.4281 -1186.69 ENERGY: 161700 6383.2514 12338.0178 5047.6690 250.8417 -113326.1367 1011.7380 1.5246 0.0000 35140.9072 -53152.1870 307.8828 -88293.0942 -52972.2994 308.8587 -12566.2656 -92.6883 455499.5218 16.8024 17.5952 SMD 161800 -9.25875 -13.9983 4.89261 0 0 -393.463 PRESSURE: 161800 -11942.3 495.783 274.491 495.783 -11831.9 66.3479 279.68 86.4104 -13763.4 GPRESSURE: 161800 613.84 394.945 132.227 360.586 614.592 -69.7309 112.622 -113.686 -1510.82 PRESSAVG: 161800 723.924 30.8592 126.876 30.8592 503.805 57.6621 131.73 75.8548 -1231.43 GPRESSAVG: 161800 718.298 18.6786 114.439 37.5322 504.48 57.3608 133.966 69.1923 -1238.18 ENERGY: 161800 6448.9271 12235.2328 5030.5478 245.1258 -113576.0512 1108.5303 3.1147 0.0000 35340.5639 -53164.0088 309.6320 -88504.5727 -52982.6796 308.7080 -12512.5304 -94.1306 455160.6030 -1.2330 -5.1345 SMD 161900 -8.7713 -14.015 4.46788 0 0 -246.261 PRESSURE: 161900 -11642.1 477.121 107.367 477.121 -12234.8 -174.368 113.567 -164.463 -13375.9 GPRESSURE: 161900 594.218 336.836 299.999 163.853 249.606 -283.949 233.417 -214.558 -1145.53 PRESSAVG: 161900 719.74 91.9654 87.3422 91.9654 503.24 -0.742264 93.0222 17.769 -1128.65 GPRESSAVG: 161900 716.955 98.5054 92.7392 94.523 501.014 -4.15417 90.6889 31.4026 -1133.43 ENERGY: 161900 6457.4393 12226.1418 5059.6739 253.0147 -113416.8121 1156.6288 1.9094 0.0000 35106.2867 -53155.7176 307.5794 -88262.0042 -52977.7558 309.3318 -12417.6188 -100.5683 454373.1862 31.4430 28.1805 SMD 162000 -9.38507 -14.3761 4.47882 0 0 -250.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 162000 -11458.9 121.834 34.7959 121.834 -11783.8 -346.448 41.0536 -339.806 -13001.2 GPRESSURE: 162000 434.396 -110.288 86.3254 -104.493 432.676 -209.785 249.847 -318.531 -999.599 PRESSAVG: 162000 635.672 -5.54699 22.2214 -5.54699 491.693 -99.7138 28.3985 -89.7132 -1142.51 GPRESSAVG: 162000 629.985 -5.97416 29.6534 -9.92047 500.317 -90.7363 28.2521 -99.6163 -1137.62 TIMING: 162000 CPU: 3692.48, 0.022716/step Wall: 3692.48, 0.022716/step, 36.8377 hours remaining, 175.324219 MB of memory 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 6351.5715 12267.1275 5030.5811 251.4114 -113233.4736 841.9248 0.5513 0.0000 35340.1800 -53150.1260 309.6287 -88490.3061 -52955.3219 308.9921 -12081.2829 -44.1758 454628.6215 -5.0501 -2.4388 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 -9.80093 -14.5901 4.90838 0 0 -399.984 PRESSURE: 162100 -10664.7 59.3263 224.957 59.3263 -11382.7 -74.7297 228.191 -59.7303 -13223.8 GPRESSURE: 162100 1173.42 203.009 150.291 175.65 679.787 -133.567 352.11 -92.8487 -1240.97 PRESSAVG: 162100 636.783 75.0863 77.26 75.0863 515.093 -6.17209 81.042 3.22928 -1210.15 GPRESSAVG: 162100 645.765 73.1065 78.1344 71.9041 508.921 -10.5804 82.8173 4.56532 -1214.7 ENERGY: 162100 6353.2738 12231.1271 5039.2445 241.0354 -113432.3274 1085.9752 1.1645 0.0000 35327.2300 -53153.2768 309.5152 -88480.5068 -52968.9582 308.7773 -11757.0908 204.0785 453410.1176 -19.4242 -20.0035 SMD 162200 -10.2553 -14.6378 4.96569 0 0 -420.239 PRESSURE: 162200 -10571.8 188.948 -265.151 188.948 -11474.1 -17.4113 -265.856 -1.11777 -13219.2 GPRESSURE: 162200 1327.93 30.5937 -227.408 227.622 615.681 -48.7006 -185.886 -171.568 -1103.19 PRESSAVG: 162200 606.087 -3.45584 -54.2629 -3.45584 546.723 -65.1029 -51.7974 -49.3308 -1173.01 GPRESSAVG: 162200 622.455 -1.04482 -59.6862 0.195299 550.708 -67.2274 -59.0054 -45.6302 -1176.79 ENERGY: 162200 6401.1725 12304.3478 5040.9835 260.7088 -113602.4185 1162.1939 2.6630 0.0000 35319.5063 -53110.8427 309.4475 -88430.3491 -52922.3360 309.0853 -11755.0491 280.1394 453820.7799 -6.7346 -1.2094 SMD 162300 -10.0196 -14.4516 4.58531 0 0 -288.447 PRESSURE: 162300 -11575.3 497.863 -262.296 497.863 -12426 -66.3109 -251.994 -50.9402 -13684 GPRESSURE: 162300 204.84 315.051 -236.561 180.329 167.58 -119.28 -79.5041 -84.2635 -1464.87 PRESSAVG: 162300 737.054 52.6424 -86.25 52.6424 426.468 -165.748 -81.2776 -148.964 -1207.67 GPRESSAVG: 162300 729.222 48.3797 -92.6254 57.564 436.276 -159.567 -76.406 -155.673 -1203.32 ENERGY: 162300 6449.5991 12326.8428 5033.6276 247.0346 -113257.6925 778.3766 2.1869 0.0000 35284.3598 -53135.6651 309.1396 -88420.0249 -52945.3643 309.4194 -12561.7873 -364.1488 454142.0989 -14.7174 -12.6090 SMD 162400 -9.62249 -14.515 4.80381 0 0 -364.699 PRESSURE: 162400 -11402.7 368.405 -51.6923 368.405 -11344.1 -182.817 -41.1333 -167.031 -13400.9 GPRESSURE: 162400 1041.46 211.83 -27.2528 12.3513 1156.08 -76.1296 -84.5222 -144.813 -1090.43 PRESSAVG: 162400 648.743 51.7334 44.4937 51.7334 540.828 -114.165 54.7709 -95.8994 -1184.32 GPRESSAVG: 162400 649.913 59.511 59.4526 38.9662 534.183 -122.982 60.375 -88.4757 -1180.99 ENERGY: 162400 6385.9306 12381.1773 5028.0998 259.3808 -113477.2480 1127.1515 3.0136 0.0000 35154.6426 -53137.8519 308.0031 -88292.4944 -52954.5885 309.1829 -12049.2542 369.0365 454353.5200 1.7507 1.0343 SMD 162500 -10.0564 -14.8225 4.64668 0 0 -310.459 PRESSURE: 162500 -11757.3 27.5622 -14.8033 27.5622 -11831.6 -107.266 -4.58411 -101.12 -13617.1 GPRESSURE: 162500 570.414 -171.608 52.5579 -278.202 380.938 111.411 177.311 -148.814 -1389.57 PRESSAVG: 162500 604.986 56.7981 -99.3162 56.7981 633.51 -65.9344 -91.4712 -55.7651 -1247.65 GPRESSAVG: 162500 612.054 58.8522 -106.705 62.4138 626.317 -64.2807 -99.9232 -56.7632 -1253.61 ENERGY: 162500 6414.3169 12204.4817 5053.0356 242.7670 -113367.8015 1146.4518 1.8828 0.0000 35161.8874 -53142.9783 308.0666 -88304.8657 -52957.7078 308.2798 -12402.0116 -146.0712 456165.6917 -3.0513 -5.0800 SMD 162600 -10.1649 -14.743 4.64841 0 0 -311.41 PRESSURE: 162600 -11674.4 279.785 -92.2116 279.785 -12162.2 191.652 -84.191 207.253 -13948.8 GPRESSURE: 162600 313.933 71.3341 130.112 67.2893 270.65 225.493 82.3052 375.231 -1621.08 PRESSAVG: 162600 776.937 56.0372 13.0918 56.0372 498.929 -134.834 21.3458 -125.799 -1267.09 GPRESSAVG: 162600 767.451 47.8304 15.9193 64.3996 501.008 -130.73 31.7424 -124.19 -1264.19 ENERGY: 162600 6373.6488 12112.4608 4983.7731 232.9453 -113281.8124 1203.6626 2.4163 0.0000 35260.3007 -53112.6049 308.9288 -88372.9056 -52926.4142 308.3287 -12595.1336 -345.4972 456325.7778 2.9262 1.4233 SMD 162700 -10.1238 -14.5717 4.65155 0 0 -312.848 PRESSURE: 162700 -11102.1 310.465 -63.8213 310.465 -11582.3 36.6753 -57.8091 61.3007 -13101.9 GPRESSURE: 162700 1094.84 238.76 32.1587 134.224 758.792 37.5302 -75.9612 249.376 -943.936 PRESSAVG: 162700 869.933 -38.8311 -48.3861 -38.8311 568.528 -25.8558 -42.4438 -3.81889 -1397.68 GPRESSAVG: 162700 860.608 -30.6784 -44.9702 -42.0895 565.293 -24.3339 -47.633 3.96366 -1396.17 ENERGY: 162700 6385.5131 12241.5335 5030.5248 239.1764 -113610.9755 1401.1026 1.5249 0.0000 35223.7227 -53087.8774 308.6084 -88311.6001 -52899.2192 308.7509 -11928.7825 303.2334 454151.1665 13.5935 9.9117 SMD 162800 -9.86945 -14.5328 4.33851 0 0 -204.446 PRESSURE: 162800 -11755.6 81.5891 -202.807 81.5891 -11784.3 -16.8867 -197.934 10.6934 -13531.6 GPRESSURE: 162800 281.389 -195.781 -162.067 -129.842 242.193 5.71535 -76.7665 41.8836 -1445.02 PRESSAVG: 162800 625.397 -28.2313 -19.1788 -28.2313 554.842 13.6561 -13.7344 39.0877 -1243.5 GPRESSAVG: 162800 630.654 -18.7556 -23.4133 -40.4177 548.805 7.70872 -21.0207 27.6782 -1244.05 ENERGY: 162800 6442.2827 12233.0128 5047.0970 254.6808 -113350.0603 1062.7359 2.6257 0.0000 35259.0829 -53048.5425 308.9182 -88307.6254 -52860.6643 309.6266 -12357.1386 -307.1462 456032.7644 -21.0853 -21.5296 SMD 162900 -9.81788 -14.5535 4.62876 0 0 -305.624 PRESSURE: 162900 -11731.7 204.804 -212.049 204.804 -11493.2 -160.298 -211.99 -146.007 -13813.4 GPRESSURE: 162900 547.947 136.694 -186.277 203.571 403.599 -101.403 -351.351 -106.084 -1552.84 PRESSAVG: 162900 673.304 20.9042 53.6734 20.9042 512.645 -6.34467 56.1179 17.3536 -1281.64 GPRESSAVG: 162900 677.724 4.48524 49.8309 32.0323 520.672 -5.27663 52.8249 16.1377 -1280.26 ENERGY: 162900 6470.7200 12258.2224 5068.1756 237.6431 -113587.8149 1193.2833 1.7637 0.0000 35293.3545 -53064.6524 309.2184 -88358.0068 -52881.0639 308.8622 -12346.1178 -200.4302 456304.8548 -31.8953 -27.2885 SMD 163000 -10.1723 -14.5182 4.72439 0 0 -339.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 163000 -11583.2 -204.517 -226.591 -204.517 -11248.7 115.449 -216.844 125.418 -14309.5 GPRESSURE: 163000 829.78 -332.201 -27.2888 -164.438 544.864 -13.669 -112.506 -65.08 -1643.3 PRESSAVG: 163000 735.124 42.1236 95.6058 42.1236 554.959 -40.2998 98.5649 -32.7453 -1258.76 GPRESSAVG: 163000 739.658 53.4052 102.762 38.9478 558.561 -31.4109 92.3817 -45.8272 -1257.08 TIMING: 163000 CPU: 3715.24, 0.0227608/step Wall: 3715.24, 0.0227608/step, 36.904 hours remaining, 175.324219 MB of memory 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 6535.9009 12311.7933 5017.4891 235.9960 -113714.0721 1285.0291 1.1988 0.0000 35361.5730 -52965.0920 309.8161 -88326.6650 -52785.2920 309.7472 -12380.4663 -89.5515 456084.7172 10.4424 13.7140 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 -10.3416 -14.6067 4.56978 0 0 -285.83 PRESSURE: 163100 -11839.5 136.96 -62.3863 136.96 -11762.6 -36.345 -50.8809 -21.1363 -13899.1 GPRESSURE: 163100 442.463 48.8465 -60.6521 47.4461 394.364 -265 50.5622 -128.856 -1465.81 PRESSAVG: 163100 668.791 11.5742 -2.74007 11.5742 632.614 22.6242 7.7028 36.5905 -1342.56 GPRESSAVG: 163100 668.539 4.18467 -8.43735 2.76292 618.796 11.602 26.3851 50.2131 -1347.41 ENERGY: 163100 6415.2660 12233.4558 5073.3706 265.0401 -113225.2227 960.3933 1.2107 0.0000 35429.3088 -52847.1773 310.4096 -88276.4861 -52655.6075 310.2997 -12500.4225 -209.6619 456464.8578 -13.7175 -20.0263 SMD 163200 -10.2789 -14.7725 4.5627 0 0 -283.716 PRESSURE: 163200 -11408.6 -41.2415 52.3655 -41.2415 -11895.9 11.5101 65.1918 23.429 -13533.4 GPRESSURE: 163200 599.729 -180.528 103.962 38.3951 460.776 -4.12921 206.211 -140.78 -1000.54 PRESSAVG: 163200 580.888 66.9709 50.6737 66.9709 739.543 -23.7817 61.7656 -13.2072 -1261.94 GPRESSAVG: 163200 575.322 61.9077 50.6181 67.8963 753.551 -17.9295 58.3892 -9.45122 -1261.3 ENERGY: 163200 6385.9724 12317.1697 5003.3092 251.6888 -113258.6288 1142.8874 1.2090 0.0000 35279.0990 -52877.2934 309.0935 -88156.3924 -52685.9356 309.2798 -12279.3093 19.9893 456264.8102 19.4964 22.5257 SMD 163300 -10.4714 -14.7289 4.2758 0 0 -184.396 PRESSURE: 163300 -11101 42.0159 -222.317 42.0159 -11139.4 -74.0713 -214.952 -65.1348 -13556.8 GPRESSURE: 163300 1111.16 -143.433 190.796 -155.905 808.038 -1.61662 -53.4455 19.265 -843.603 PRESSAVG: 163300 660.375 -51.8508 28.3939 -51.8508 685.476 -30.7193 38.869 -19.7418 -1407.14 GPRESSAVG: 163300 656.087 -68.1185 29.6311 -43.6696 679.024 -30.7139 40.9803 -23.3059 -1403.29 ENERGY: 163300 6451.9195 12279.5927 4985.7293 247.5894 -113557.7790 1218.2618 0.8251 0.0000 35432.5192 -52941.3420 310.4377 -88373.8611 -52758.3349 309.0658 -11932.4140 358.5332 455658.4550 -20.4280 -22.7262 SMD 163400 -10.8446 -15.2015 4.50258 0 0 -263.527 PRESSURE: 163400 -12095.7 242.132 -44.0102 242.132 -11249.5 -328.784 -40.8352 -308.492 -14181.3 GPRESSURE: 163400 321.068 -37.2462 144.865 -9.49464 838.893 -73.9653 -204.233 -200.658 -1663.29 PRESSAVG: 163400 616.689 142.88 106.786 142.88 747.88 -36.2271 111.855 -22.1055 -1393.76 GPRESSAVG: 163400 617.958 157.783 100.882 142.936 742.548 -35.6998 104.949 -29.8855 -1396.41 ENERGY: 163400 6522.5726 12280.6079 5058.3783 239.7622 -113574.3153 1305.8727 1.4068 0.0000 35191.8365 -52973.8782 308.3290 -88165.7147 -52792.0890 309.4541 -12508.8286 -167.7762 455938.3560 -9.7310 -11.9696 SMD 163500 -10.2671 -15.1588 4.73802 0 0 -345.664 PRESSURE: 163500 -11109.2 193.522 129.114 193.522 -11111 -88.6139 145.057 -69.2018 -13883.6 GPRESSURE: 163500 956.485 -125.167 56.0875 61.2064 865.995 -106.684 -69.767 103.947 -1473.04 PRESSAVG: 163500 695.57 6.07792 138.045 6.07792 707.285 -32.486 144.473 -11.767 -1318.94 GPRESSAVG: 163500 691.469 1.17763 138.205 4.72585 712.857 -36.8314 143.886 3.15665 -1320.53 ENERGY: 163500 6373.9983 12248.6511 5043.2419 232.5978 -113222.4363 1123.1569 1.7281 0.0000 35229.5212 -52969.5410 308.6592 -88199.0623 -52782.0614 308.8804 -12034.6001 116.4789 456754.3672 27.9710 27.9308 SMD 163600 -9.87959 -14.5856 4.73955 0 0 -346.545 PRESSURE: 163600 -11761.6 229.474 -136.44 229.474 -11496.7 216.236 -119.128 226.395 -13497.2 GPRESSURE: 163600 445.892 100.37 -66.6074 85.6274 517.638 99.7463 -85.2043 132.266 -1493.83 PRESSAVG: 163600 723.762 -3.10737 97.2178 -3.10737 569.485 16.358 114.81 30.2754 -1289.73 GPRESSAVG: 163600 721.147 3.20113 101.496 -14.671 565.479 15.1035 115.049 23.9594 -1282.59 ENERGY: 163600 6390.1558 12224.6976 5060.6342 267.4398 -113321.1214 1217.7935 1.4543 0.0000 35180.1869 -52978.7594 308.2269 -88158.9463 -52788.8481 308.6187 -12251.8427 -176.7662 455498.4339 1.1722 1.3456 SMD 163700 -9.81136 -14.0186 4.90018 0 0 -402.694 PRESSURE: 163700 -11372.4 197.393 139.413 197.393 -11474.5 -56.2738 157.583 -59.0915 -13313.2 GPRESSURE: 163700 629.289 205.682 151.962 244.29 806.37 -43.7861 55.1604 -15.6 -959.586 PRESSAVG: 163700 526.892 -16.2831 214.869 -16.2831 560.91 13.6292 230.554 18.0835 -1276.47 GPRESSAVG: 163700 534.798 -6.6741 211.379 -2.82699 574.768 14.4627 226.698 22.3309 -1285.2 ENERGY: 163700 6348.8195 12193.9370 5077.7185 254.7498 -113679.8727 1323.7893 1.4417 0.0000 35560.4816 -52918.9352 311.5588 -88479.4168 -52736.9742 310.0796 -12053.3800 158.6913 455832.1293 -62.8885 -58.5437 SMD 163800 -9.62134 -14.2513 4.53201 0 0 -275.14 PRESSURE: 163800 -11866.8 -311.794 -126.07 -311.794 -11662.4 -147.836 -111.991 -156.336 -13697.8 GPRESSURE: 163800 397.092 -244.286 35.2534 -189.724 726.745 -68.6521 -27.4095 28.9603 -1227.84 PRESSAVG: 163800 607.229 -32.4862 128.022 -32.4862 619.461 40.1183 145.671 34.1544 -1212.57 GPRESSAVG: 163800 612.327 -38.3479 126.112 -33.8332 622.11 39.6639 154.21 25.9406 -1211.12 ENERGY: 163800 6557.8245 12098.1657 5019.4301 265.5334 -113609.6704 1400.7876 1.0404 0.0000 35370.7412 -52896.1475 309.8964 -88266.8887 -52710.1376 309.7355 -12409.0101 -34.6677 456110.8534 4.7055 7.7742 SMD 163900 -9.95384 -14.3152 4.47157 0 0 -254.491 PRESSURE: 163900 -11765.7 -159.305 85.0634 -159.305 -12151.2 -592.564 101.302 -598.443 -13298.6 GPRESSURE: 163900 311.111 -81.389 154.951 -230.858 101.46 -279.458 20.6398 -207.061 -1327.96 PRESSAVG: 163900 524.703 -70.3061 38.9944 -70.3061 555.446 13.819 54.3133 4.88584 -1079.86 GPRESSAVG: 163900 518.357 -74.5171 41.7222 -70.7764 551.683 16.4651 52.5483 9.14304 -1081.33 ENERGY: 163900 6496.7707 12261.2294 5042.8767 247.5165 -113271.1136 1105.3242 1.4721 0.0000 35262.8924 -52853.0316 308.9515 -88115.9240 -52672.9238 309.7954 -12405.1696 -305.1301 456959.3935 0.0955 -3.7634 SMD 164000 -9.98296 -14.4463 4.82913 0 0 -379.054 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 164000 -12054.5 -105.199 -179.436 -105.199 -11670.7 58.3453 -166.054 57.2675 -13223.8 GPRESSURE: 164000 412.449 -51.4158 -13.0272 171.796 678.621 156.983 -81.8178 108.861 -1028.16 PRESSAVG: 164000 601.562 -83.8959 73.6471 -83.8959 608.49 81.7671 86.5329 79.0531 -1175.44 GPRESSAVG: 164000 605.058 -75.4197 77.6783 -86.3126 609.143 85.3943 88.9739 76.1449 -1174.24 TIMING: 164000 CPU: 3737.96, 0.0227229/step Wall: 3737.96, 0.0227229/step, 36.8363 hours remaining, 175.324219 MB of memory 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 6491.0179 12247.1460 5005.3327 254.5488 -113481.5480 1476.4055 0.6582 0.0000 35128.5909 -52877.8479 307.7749 -88006.4388 -52691.2843 309.6911 -12316.3317 20.9707 456091.3635 11.5368 13.3197 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 -9.59314 -14.2223 4.44543 0 0 -246.104 PRESSURE: 164100 -12036.2 -265.074 -84.0176 -265.074 -11302 133.545 -75.831 135.296 -13277.9 GPRESSURE: 164100 377.665 -131.826 -122.999 74.8857 734.996 -12.3007 248.251 -22.8576 -1120.03 PRESSAVG: 164100 525.398 22.198 89.5746 22.198 722.444 173.399 102.866 174.536 -1164.37 GPRESSAVG: 164100 529.977 23.4144 88.4755 31.3584 718.73 164.008 102.694 169.503 -1164.32 ENERGY: 164100 6513.3643 12357.9201 5041.5015 242.2386 -113481.9309 1320.8259 1.1846 0.0000 35228.5481 -52776.3477 308.6506 -88004.8959 -52587.9298 309.8396 -12205.3666 -2.4549 456196.7647 27.8255 28.1278 SMD 164200 -9.56827 -14.2042 4.55075 0 0 -283.041 PRESSURE: 164200 -11918.4 -20.6126 528.32 -20.6126 -11438.6 519.287 533.653 529.403 -13255 GPRESSURE: 164200 355.682 78.418 366.441 144.453 755.268 72.8585 376.795 176.407 -1088.55 PRESSAVG: 164200 343.86 5.08174 67.672 5.08174 657.52 36.4086 73.7935 45.4471 -1066.29 GPRESSAVG: 164200 335.965 -7.30931 71.648 2.238 655.043 33.9595 75.2171 44.4656 -1062.39 ENERGY: 164200 6483.1801 12256.0353 4982.1977 244.7491 -113564.2524 1514.1633 1.4198 0.0000 35370.6650 -52711.8422 309.8958 -88082.5072 -52530.4113 311.2300 -12203.9760 7.4661 456338.7119 -21.6363 -23.7940 LDB: ============= START OF LOAD BALANCING ============== 3751.17 LDB: ============== END OF LOAD BALANCING =============== 3751.17 SMD 164300 -9.97154 -14.1407 4.72089 0 0 -342.494 PRESSURE: 164300 -12204.3 1.73729 -273.937 1.73729 -11653 284.004 -266.625 295.369 -13231.1 GPRESSURE: 164300 511.329 132.468 -23.1362 82.6267 789.224 202.29 -69.8655 233.782 -1116.21 PRESSAVG: 164300 521.97 78.7773 63.8588 78.7773 621.49 57.6065 70.171 65.927 -1093.74 GPRESSAVG: 164300 520.361 89.1367 53.18 72.4873 626.572 64.9961 67.5295 77.8855 -1099.53 ENERGY: 164300 6464.9697 12353.8939 4983.4768 249.8990 -113372.7219 1215.9194 1.0699 0.0000 35339.1634 -52764.3297 309.6198 -88103.4931 -52577.6462 310.2389 -12362.8254 61.4486 456573.5116 16.5747 15.8020 LDB: ============= START OF LOAD BALANCING ============== 3753.44 LDB: TIME 3753.44 LOAD: AVG 1.5632 MAX 1.64034 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28518 LDB: TIME 3753.44 LOAD: AVG 1.5632 MAX 1.64034 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28518 LDB: ============== END OF LOAD BALANCING =============== 3753.44 SMD 164400 -9.85395 -14.3097 4.318 0 0 -202.877 PRESSURE: 164400 -12144.2 -218.484 -89.963 -218.484 -11829 309.591 -79.7955 327.836 -12860.7 GPRESSURE: 164400 493.994 -43.299 122.8 -52.7562 245.726 315.738 -34.4573 357.654 -1013.66 PRESSAVG: 164400 632.363 15.4672 61.7529 15.4672 477.674 56.7123 72.2611 72.1766 -1070.36 GPRESSAVG: 164400 636.134 14.3036 62.5612 19.9693 475.525 54.6674 73.4273 71.2424 -1074.17 ENERGY: 164400 6422.1975 12340.3543 5019.8924 233.4505 -113580.8528 1340.1001 2.0922 0.0000 35409.2681 -52813.4976 310.2340 -88222.7657 -52624.5668 310.4930 -12277.9525 -91.3142 457340.7026 13.2260 12.4965 SMD 164500 -10.0985 -14.3762 4.57685 0 0 -293.148 PRESSURE: 164500 -11435.3 -132.75 -204.231 -132.75 -11287.6 -15.5284 -202.567 6.8393 -13195.2 GPRESSURE: 164500 611.755 -136.129 -158.735 8.11026 420.987 -107.185 -146.673 -88.5046 -1196.94 PRESSAVG: 164500 567.917 -32.0879 20.3639 -32.0879 560.558 126.853 27.9681 147.587 -1170.37 GPRESSAVG: 164500 565.247 -27.6907 29.8031 -28.0021 552.278 130.342 29.2985 136.533 -1166.38 ENERGY: 164500 6505.7199 12124.5232 4983.4275 244.1185 -113161.7492 1164.8772 1.7027 0.0000 35405.5406 -52731.8396 310.2013 -88137.3802 -52542.0550 310.0005 -11972.6933 -54.7333 457569.7042 -13.9659 -16.2849 SMD 164600 -9.63328 -14.7939 4.45176 0 0 -250.04 PRESSURE: 164600 -11106.2 -507.423 302.799 -507.423 -11410.5 8.21487 305.186 20.8662 -13169.4 GPRESSURE: 164600 922.498 -308.738 316.142 -207.277 581.387 36.6923 417.188 96.1661 -947.599 PRESSAVG: 164600 594.592 14.6218 87.5036 14.6218 538.943 82.2995 90.8661 99.8496 -1153.26 GPRESSAVG: 164600 594.683 8.6202 77.2636 17.5255 554.097 76.7032 82.3077 101.55 -1151.06 ENERGY: 164600 6465.3059 12251.1083 5032.0095 260.4206 -113282.5864 1254.8954 1.7786 0.0000 35262.6418 -52754.4263 308.9493 -88017.0682 -52567.5366 310.0376 -11895.3583 185.4288 456349.6870 -6.5751 -0.7614 SMD 164700 -10.0891 -14.8605 4.86085 0 0 -392.504 PRESSURE: 164700 -11686.3 45.7816 188.473 45.7816 -11080 196.344 196.312 215.915 -12834 GPRESSURE: 164700 540.904 -17.143 281.807 115.939 807.381 22.6793 10.0664 80.9792 -741.88 PRESSAVG: 164700 545.648 -33.1908 123.038 -33.1908 661.142 115.654 125.86 131.467 -1193.97 GPRESSAVG: 164700 548.497 -43.7267 122.136 -35.0883 658.987 118.342 129.744 135.514 -1192.87 ENERGY: 164700 6423.7292 12266.3867 5002.8192 241.2209 -113529.3766 1334.0276 2.1524 0.0000 35504.9414 -52754.0992 311.0722 -88259.0406 -52561.3439 310.7912 -11866.7726 202.1350 456637.5810 4.2737 4.8726 SMD 164800 -10.2699 -14.3894 4.99889 0 0 -440.807 PRESSURE: 164800 -11275.8 20.137 42.4783 20.137 -11431.4 457.461 52.6834 469.847 -13438.6 GPRESSURE: 164800 839.414 -220.802 -89.9949 -116.402 556.21 244.404 113.378 311.725 -1405 PRESSAVG: 164800 509.827 -43.8965 14.0318 -43.8965 604.167 40.2235 26.052 54.7741 -1061.69 GPRESSAVG: 164800 505.779 -27.9011 21.9654 -51.6306 607.151 41.0879 30.9262 54.1387 -1063.41 ENERGY: 164800 6439.6964 12360.3904 4966.0474 257.2329 -113425.5229 1346.3709 1.4624 0.0000 35336.4848 -52717.8376 309.5963 -88054.3224 -52527.9786 310.2259 -12048.6153 -3.1255 457553.0505 17.4364 16.5074 SMD 164900 -9.87617 -14.4915 4.75637 0 0 -356.903 PRESSURE: 164900 -11731.9 -104.189 31.3382 -104.189 -11691.6 59.2576 43.2909 72.2166 -13214.1 GPRESSURE: 164900 300.776 -145.711 -48.175 -24.981 426.004 77.0636 -53.85 107.859 -1147.74 PRESSAVG: 164900 486.391 -48.383 25.3826 -48.383 496.126 77.1724 36.5023 89.473 -1031.96 GPRESSAVG: 164900 489.755 -49.9135 30.8999 -44.7782 493.038 82.7198 38.5335 75.7924 -1039.35 ENERGY: 164900 6352.7333 12307.1928 4993.8375 241.1156 -113152.3001 1241.4760 2.0085 0.0000 35202.9531 -52810.9833 308.4264 -88013.9364 -52617.7828 309.2729 -12212.5444 -140.3202 457613.9052 -16.4793 -18.8534 SMD 165000 -9.89105 -14.6279 4.77709 0 0 -364.448 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 165000 -11445.9 -75.4994 -1.41915 -75.4994 -11545.1 161.42 14.0664 171.906 -13393.3 GPRESSURE: 165000 669.28 -225.927 9.38994 -126.156 855.581 258.24 -37.269 143.482 -1020.37 PRESSAVG: 165000 511.831 -22.456 135.426 -22.456 712.346 79.7996 149.711 92.9698 -1204.07 GPRESSAVG: 165000 515.807 -31.2721 128.2 -17.3411 704.459 71.353 154.641 105.415 -1190.43 TIMING: 165000 CPU: 3760.69, 0.0227294/step Wall: 3760.69, 0.0227294/step, 36.8405 hours remaining, 175.324219 MB of memory 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 6381.2394 12275.3442 5003.0469 245.6552 -113550.5272 1459.3945 1.3704 0.0000 35401.4760 -52783.0007 310.1657 -88184.4767 -52597.3064 309.6610 -12128.0945 168.1642 456043.9897 6.7035 9.9446 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 -10.3087 -14.3853 4.87155 0 0 -397.61 PRESSURE: 165100 -12055.9 20.3961 14.4272 20.3961 -11930 -40.7758 28.3766 -41.4769 -13637.8 GPRESSURE: 165100 398.634 182.157 194.441 -119.925 336.286 -16.9721 266.071 8.84491 -1490.94 PRESSAVG: 165100 562.672 -20.8033 41.5126 -20.8033 641.904 28.8765 54.297 33.5336 -1236.08 GPRESSAVG: 165100 554.565 -10.2127 47.6464 -31.5805 645.752 38.0088 47.6837 38.533 -1238.58 ENERGY: 165100 6479.0685 12301.0501 5006.9251 242.3936 -113204.3521 1171.4274 1.4392 0.0000 35242.1777 -52759.8705 308.7700 -88002.0482 -52570.7146 310.5826 -12541.2455 -252.0055 457407.5443 -10.5025 -12.7543 SMD 165200 -10.3999 -14.6365 4.80472 0 0 -374.743 PRESSURE: 165200 -11391 -442.912 -334.07 -442.912 -11763.5 64.2642 -319.346 63.582 -13701.8 GPRESSURE: 165200 715.328 -194.188 -63.0495 -286.291 419.543 -190.798 -47.2633 12.1537 -1272.02 PRESSAVG: 165200 617.965 -20.3859 23.5316 -20.3859 553.868 -26.1576 38.2436 -28.4534 -1227.32 GPRESSAVG: 165200 619.077 -31.7368 14.9289 -1.96601 551.164 -23.4457 33.2962 -37.7292 -1231.97 ENERGY: 165200 6398.4348 12257.5126 5027.2665 235.8647 -113535.4364 1297.2149 1.9977 0.0000 35594.9615 -52722.1836 311.8609 -88317.1451 -52532.7120 311.1617 -12285.4030 -45.7167 456772.7261 -18.4955 -20.5774 SMD 165300 -9.91895 -14.7947 4.78096 0 0 -366.835 PRESSURE: 165300 -11002 184.038 71.1245 184.038 -11176.6 -114.692 84.2802 -112.922 -13493.2 GPRESSURE: 165300 724.728 23.7938 12.462 363.471 696.155 -114.724 229.3 -269.453 -1133.87 PRESSAVG: 165300 548.792 -37.1092 50.1309 -37.1092 627.147 4.59954 65.7129 4.50939 -1212.09 GPRESSAVG: 165300 544.192 -27.8267 53.5157 -54.214 622.658 -9.9096 80.2465 8.58531 -1203.51 ENERGY: 165300 6359.0494 12421.5524 4982.1028 247.4154 -113068.1035 1177.6288 1.7124 0.0000 35197.9950 -52680.6473 308.3829 -87878.6423 -52496.1253 309.9068 -11890.5923 95.6723 457031.7820 -12.0492 -12.2189 SMD 165400 -9.87146 -14.3382 4.78009 0 0 -366.879 PRESSURE: 165400 -11163.5 0.436813 85.901 0.436813 -11469.8 -473.507 90.3031 -456.036 -12856.2 GPRESSURE: 165400 748.242 44.4637 186.153 161.416 783.279 -345.202 244.795 -411.408 -786.293 PRESSAVG: 165400 652.901 82.017 79.7722 82.017 566.641 -41.1179 88.8465 -33.8646 -1277.89 GPRESSAVG: 165400 653.717 82.0331 73.0823 72.1761 571.564 -40.4767 77.0228 -29.2509 -1271.12 ENERGY: 165400 6346.5324 12309.2894 5009.6157 255.0538 -113578.6379 1500.7774 1.5865 0.0000 35404.1633 -52751.6194 310.1893 -88155.7827 -52565.1998 309.5986 -11829.8362 248.4093 455373.8569 -19.4494 -15.2799 SMD 165500 -9.90116 -14.5057 4.8622 0 0 -395.751 PRESSURE: 165500 -10897.2 -68.147 177.609 -68.147 -11017.5 -238.462 178.568 -224.058 -13007.9 GPRESSURE: 165500 988.683 -42.4914 154.416 -79.8008 1142.88 -212.209 129.109 -348.541 -832.024 PRESSAVG: 165500 665.11 52.7536 104.845 52.7536 587.528 -78.659 110.706 -64.435 -1225.6 GPRESSAVG: 165500 670.37 44.4747 107.398 68.8259 590.132 -77.6624 113.906 -68.276 -1234.78 ENERGY: 165500 6336.5485 12300.8984 5013.0234 243.4555 -113386.5587 1394.6527 2.8948 0.0000 35299.2272 -52795.8582 309.2699 -88095.0853 -52614.2085 309.8020 -11640.8506 433.1797 455422.2416 9.0144 8.5733 SMD 165600 -10.1431 -14.7888 4.7418 0 0 -354.273 PRESSURE: 165600 -12012.5 140.47 -174.569 140.47 -11524.6 121.479 -172.06 141.755 -13366.1 GPRESSURE: 165600 503.564 5.35918 -119.575 -25.4599 481.548 -34.3231 -126.756 88.1459 -1098.87 PRESSAVG: 165600 561.633 -83.4926 -5.18938 -83.4926 572.613 -18.0055 -3.34433 -1.33201 -1174.6 GPRESSAVG: 165600 569.781 -73.6427 -2.16722 -89.2128 572.849 -14.7528 -9.38072 -9.05667 -1178.21 ENERGY: 165600 6332.4656 12314.9188 4993.3483 260.8554 -113534.1444 1315.2498 2.6664 0.0000 35472.7484 -52841.8915 310.7902 -88314.6399 -52658.0932 310.3403 -12301.0810 -37.9185 455136.1910 -13.4509 -11.8611 SMD 165700 -10.0568 -14.9597 4.618 0 0 -311.612 PRESSURE: 165700 -12583 76.6122 -68.9492 76.6122 -11613 100.441 -60.8471 115.756 -13845.9 GPRESSURE: 165700 198.021 -22.0622 -158.027 -92.3214 372.988 55.0424 -60.6681 270.581 -1602.07 PRESSAVG: 165700 477.447 -2.8051 -66.3492 -2.8051 693.095 -64.3906 -61.1094 -46.7688 -1214.84 GPRESSAVG: 165700 476.496 -3.48041 -66.13 -14.4166 680.409 -54.8776 -63.0322 -41.7782 -1213.55 ENERGY: 165700 6482.8447 12266.6886 5035.7603 253.1739 -112985.2348 931.9237 1.2400 0.0000 35251.9903 -52761.6133 308.8560 -88013.6036 -52574.1966 310.1411 -12680.6509 -343.6870 456807.0805 -14.7675 -18.8820 SMD 165800 -10.083 -14.9426 4.53601 0 0 -283.478 PRESSURE: 165800 -11600.2 -177.977 259.618 -177.977 -11169.4 -362.098 264.914 -352.294 -13073.7 GPRESSURE: 165800 804.893 -218.418 54.3048 -157.105 936.737 -326.523 60.1592 -462.891 -608.266 PRESSAVG: 165800 467.005 -119.203 -48.4792 -119.203 739.828 -98.3456 -42.7705 -85.3849 -1097.62 GPRESSAVG: 165800 457.62 -121.366 -49.5965 -120.563 747.857 -106.832 -40.5976 -85.601 -1097.22 ENERGY: 165800 6528.5662 12364.7833 4992.3922 240.1517 -113376.9363 1232.1525 1.2901 0.0000 35245.9077 -52771.6926 308.8027 -88017.6003 -52591.6790 310.2161 -11947.8042 377.7882 454298.8125 36.4054 36.0854 SMD 165900 -10.305 -14.8369 4.29948 0 0 -201.656 PRESSURE: 165900 -11779.8 -151.929 111.52 -151.929 -10569.9 -53.8271 118.779 -41.5894 -13365 GPRESSURE: 165900 386.357 -35.7006 130.658 -68.8281 778.661 -38.8182 83.7859 30.3168 -999.763 PRESSAVG: 165900 537.252 -224.692 2.64002 -224.692 647.224 -210.558 11.4633 -201.936 -1246.54 GPRESSAVG: 165900 538.937 -220.742 0.502073 -199.952 651.579 -206.233 15.6375 -194.234 -1248 ENERGY: 165900 6404.9348 12211.3788 5037.2102 249.5003 -113006.0933 1065.9439 1.0285 0.0000 35236.3437 -52799.7531 308.7189 -88036.0968 -52610.2500 309.8732 -11904.9146 55.0849 455591.9064 -20.6892 -19.1626 SMD 166000 -10.1009 -15.0457 4.22881 0 0 -177.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 166000 -12043.7 -427.458 -204.368 -427.458 -11616.6 116.693 -195.466 132.802 -13411.7 GPRESSURE: 166000 407.599 -49.1932 -74.6615 -246.031 344.923 -21.8298 -114.146 -18.2323 -1223.75 PRESSAVG: 166000 521.954 -43.5377 89.3158 -43.5377 734.361 -72.034 97.2193 -60.3851 -1223.37 GPRESSAVG: 166000 521.759 -38.026 94.9334 -53.4939 740.753 -77.0982 92.7506 -62.3076 -1225.09 TIMING: 166000 CPU: 3783.5, 0.0228118/step Wall: 3783.5, 0.0228118/step, 36.9677 hours remaining, 175.324219 MB of memory 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 6402.2773 12350.8378 4993.2896 259.4287 -113436.5655 1219.8563 2.1590 0.0000 35428.7204 -52779.9963 310.4044 -88208.7168 -52593.1421 309.4405 -12357.3375 -157.0760 455224.1196 10.9803 12.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 SMD 166100 -9.72285 -15.1643 4.43819 0 0 -250.537 PRESSURE: 166100 -11186.3 -62.8012 382.987 -62.8012 -11215.4 -54.3503 389.416 -37.8015 -12775.5 GPRESSURE: 166100 1097.62 48.7802 255.984 54.2697 924.837 -208.351 236.716 -55.0225 -966.022 PRESSAVG: 166100 561.902 -22.1879 43.7966 -22.1879 717.787 -140.47 50.8334 -123.113 -1257.47 GPRESSAVG: 166100 558.103 -34.1387 32.9574 -28.1723 716.925 -135.435 50.9542 -131.547 -1257.52 ENERGY: 166100 6362.8844 12292.6011 5040.1062 267.0990 -113147.4803 1088.7088 2.5744 0.0000 35292.4778 -52801.0286 309.2107 -88093.5064 -52615.0647 310.1297 -11725.7429 352.1451 455581.6688 7.4052 5.8356 SMD 166200 -9.91885 -14.3991 4.40727 0 0 -240.143 PRESSURE: 166200 -11130.9 32.6718 -155.188 32.6718 -11265.5 -201.687 -154.777 -173.247 -12880.4 GPRESSURE: 166200 912.704 -40.1542 -72.4288 -177.069 1024.41 -116.321 -96.1351 -108.375 -1050.31 PRESSAVG: 166200 502.461 -40.6234 217.423 -40.6234 669.689 -85.233 220.896 -61.377 -1175.67 GPRESSAVG: 166200 514.331 -41.4379 226.824 -45.7362 661.243 -86.4086 220.524 -54.2416 -1175.31 ENERGY: 166200 6481.0527 12233.9169 5044.0904 242.6360 -113111.5359 1162.3117 2.4984 0.0000 35184.5469 -52760.4829 308.2651 -87945.0298 -52579.6756 309.7297 -11758.9263 295.6028 454998.4103 -1.1736 0.0875 SMD 166300 -10.1118 -13.8179 4.74213 0 0 -356.819 PRESSURE: 166300 -12391.3 -254.43 1.91191 -254.43 -12111.6 -600.539 1.69499 -563.548 -13688.2 GPRESSURE: 166300 -75.6305 -186.101 36.7317 -86.6742 300.426 -309.912 -52.6044 -191.264 -1757.87 PRESSAVG: 166300 456.446 -20.0055 -10.6009 -20.0055 754.639 -64.5433 -11.7926 -34.3159 -1195.64 GPRESSAVG: 166300 453.318 -13.4435 -10.5676 -7.38625 760.97 -67.3181 -10.3374 -25.9343 -1198.83 ENERGY: 166300 6501.5781 12291.4125 4980.6480 272.0899 -113025.7535 905.2057 2.4805 0.0000 35268.2780 -52804.0608 308.9987 -88072.3388 -52625.8522 309.8240 -12730.3501 -511.0256 456832.8006 5.1493 5.1529 SMD 166400 -10.1196 -13.6757 4.56556 0 0 -295.828 PRESSURE: 166400 -11467.2 72.8453 10.9186 72.8453 -11998.9 -73.6523 19.7368 -44.302 -13379 GPRESSURE: 166400 560.287 -113.786 110.943 -27.5822 366.777 75.6466 86.1036 -111.089 -1169.33 PRESSAVG: 166400 580.476 79.6334 -12.5649 79.6334 616.974 -128.494 -13.7373 -98.1852 -1113.37 GPRESSAVG: 166400 577.852 79.272 -13.7784 83.7359 615.621 -122.176 -15.1489 -115.17 -1107.01 ENERGY: 166400 6424.7266 12253.9108 5028.1855 256.3857 -113164.1582 1025.0096 2.4584 0.0000 35359.0620 -52814.4194 309.7941 -88173.4813 -52631.1986 309.9986 -12281.6838 -80.7570 457198.1788 28.0278 28.8200 SMD 166500 -10.1778 -13.8606 4.40192 0 0 -239.326 PRESSURE: 166500 -11298.9 -134.314 -171.785 -134.314 -11943.8 -98.2796 -167.7 -74.7212 -13828.1 GPRESSURE: 166500 513.383 -148.156 -226.912 -271.153 477.676 -295.162 29.6863 -9.13669 -1535.13 PRESSAVG: 166500 578.314 8.02674 69.5146 8.02674 670.046 -91.8782 76.7668 -64.0313 -1246.49 GPRESSAVG: 166500 569.798 7.35355 63.1708 7.19728 665.702 -101.33 84.5795 -61.2126 -1241.43 ENERGY: 166500 6428.0089 12311.9294 5002.3618 261.4885 -113567.3336 1304.4801 1.4646 0.0000 35390.1011 -52867.4993 310.0661 -88257.6004 -52682.4123 309.8471 -12356.9222 -181.3564 456001.6832 0.6248 -1.9764 SMD 166600 -9.74402 -13.8555 4.63121 0 0 -319.328 PRESSURE: 166600 -11541.3 252.428 364.664 252.428 -10839.2 -255.886 377.17 -245.578 -13384.6 GPRESSURE: 166600 648.549 61.321 329.904 175 1176.86 -184.555 230.608 -54.2215 -1360.3 PRESSAVG: 166600 592.893 -77.8088 -99.962 -77.8088 593.756 -81.2854 -90.3595 -65.6832 -1229.5 GPRESSAVG: 166600 601.752 -84.255 -95.9253 -84.2999 596.788 -77.248 -89.1975 -59.5101 -1231.03 ENERGY: 166600 6393.6801 12115.6814 5055.7009 259.9063 -113164.1443 1198.6416 2.2209 0.0000 35244.0300 -52894.2831 308.7863 -88138.3131 -52712.1926 310.1293 -11921.6906 155.0365 456543.0257 -14.2848 -10.8285 SMD 166700 -9.57361 -13.7578 4.8576 0 0 -398.325 PRESSURE: 166700 -11725.4 -101.888 -325.313 -101.888 -11012.1 -203.668 -310.896 -199.329 -12769 GPRESSURE: 166700 634.321 -92.9767 -169.287 -3.68824 1132.94 2.53198 -119.565 -156.136 -865.751 PRESSAVG: 166700 575.097 24.0523 -11.0653 24.0523 682.201 -76.5629 4.68565 -66.4721 -1178.75 GPRESSAVG: 166700 585.379 18.3146 -1.4689 19.2718 686.412 -74.7629 0.449226 -67.0855 -1184.99 ENERGY: 166700 6442.6558 12231.0539 4995.4599 247.4831 -113595.9501 1406.7900 2.0335 0.0000 35295.5928 -52974.8812 309.2380 -88270.4740 -52788.7735 309.1468 -11835.5127 300.5023 455546.1970 26.1828 28.9330 SMD 166800 -9.98073 -13.9661 4.5816 0 0 -302.789 PRESSURE: 166800 -11529.9 284.042 143.742 284.042 -11260 -332.402 160.188 -335.616 -13406.1 GPRESSURE: 166800 737.599 270.825 169.26 213.14 784.33 -148.684 343.919 -206.579 -1289.38 PRESSAVG: 166800 560.862 68.6168 30.0367 68.6168 674.4 -176.214 43.4317 -175.954 -1227.14 GPRESSAVG: 166800 552.278 80.1949 23.7635 79.4739 673.022 -176.109 48.5877 -176.83 -1220.26 ENERGY: 166800 6341.1759 12233.4802 5021.6433 261.7036 -113431.3759 1141.7926 2.5286 0.0000 35501.9372 -52927.1145 311.0459 -88429.0517 -52739.1802 310.0141 -12065.3209 77.5159 455317.3714 2.7086 1.6787 SMD 166900 -10.4782 -14.5951 4.67802 0 0 -336.632 PRESSURE: 166900 -11609.6 245.042 -36.1308 245.042 -11426.8 -222.083 -22.515 -211.656 -13348.8 GPRESSURE: 166900 662.352 -57.9555 160.218 46.675 793.922 -10.4849 110.868 -162.237 -1256.74 PRESSAVG: 166900 575.568 46.9432 9.78469 46.9432 709.073 -129.512 25.9057 -126.252 -1207.29 GPRESSAVG: 166900 576.128 42.5805 -1.71104 46.3434 705.244 -130.407 22.5811 -124.035 -1208.55 ENERGY: 166900 6431.0941 12308.7094 5013.8197 247.8666 -113141.8241 1012.2964 1.6097 0.0000 35213.4188 -52913.0094 308.5181 -88126.4282 -52725.5634 309.5775 -12128.3806 66.5115 456550.3918 25.7846 24.2728 SMD 167000 -10.3489 -15.0728 4.26834 0 0 -194.658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 167000 -12188.3 219.32 39.4615 219.32 -11295 -168.913 55.9317 -171.494 -13809.4 GPRESSURE: 167000 240.373 107.896 155.453 102.619 936.551 -48.3754 180.572 -169.328 -1297.57 PRESSAVG: 167000 611.852 -60.0498 60.5517 -60.0498 688.775 -3.66691 73.7605 2.5265 -1305.25 GPRESSAVG: 167000 609.287 -69.5966 71.5826 -52.9473 690.599 -11.836 70.9579 -9.35105 -1303.89 TIMING: 167000 CPU: 3806.2, 0.0226998/step Wall: 3806.2, 0.0226998/step, 36.78 hours remaining, 175.324219 MB of memory 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 6311.6102 12387.5418 4976.8481 245.0748 -113127.1243 946.4485 1.3003 0.0000 35420.6832 -52837.6173 310.3340 -88258.3005 -52644.7717 309.8273 -12430.9028 -40.2138 456677.3225 -1.5416 -1.3331 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 -10.7706 -14.5438 4.5348 0 0 -287.574 PRESSURE: 167100 -11095.3 -188.938 -15.5888 -188.938 -11266.6 222.729 1.84638 223.523 -13141 GPRESSURE: 167100 1131.27 -82.6452 -79.4855 -221.469 1201.33 270.512 73.7645 152.764 -832.872 PRESSAVG: 167100 538.539 -71.7211 69.452 -71.7211 736.292 -48.1376 85.3288 -49.7668 -1285.33 GPRESSAVG: 167100 536.759 -69.8522 76.7155 -81.5227 732.629 -42.5023 83.5497 -49.2799 -1289.29 ENERGY: 167100 6450.5720 12352.8506 5020.0200 278.7766 -113308.6155 1307.5480 2.0459 0.0000 35107.6397 -52789.1629 307.5913 -87896.8026 -52605.8134 309.0048 -11834.3101 499.9099 455333.8890 -3.5006 -6.6352 SMD 167200 -10.7376 -14.6513 4.52575 0 0 -284.778 PRESSURE: 167200 -11684.6 -423.761 -29.546 -423.761 -11862 17.1246 -17.8013 25.6914 -13009.5 GPRESSURE: 167200 488.08 -195.579 -118.08 -231.947 462.773 -197.768 129.445 -268.275 -932.643 PRESSAVG: 167200 599.409 -59.3092 64.5527 -59.3092 542.144 -48.7188 79.2025 -43.9058 -1114.36 GPRESSAVG: 167200 601.157 -54.1502 52.5106 -63.3821 544.131 -51.3578 76.9231 -41.2407 -1118.22 ENERGY: 167200 6339.3447 12331.4692 5020.1751 244.0561 -113179.7539 1279.9587 1.1071 0.0000 35252.8535 -52710.7896 308.8636 -87963.6431 -52524.1016 309.8620 -12185.3867 6.0703 456118.3513 9.0635 9.0241 SMD 167300 -10.3768 -14.6907 4.83469 0 0 -392.449 PRESSURE: 167300 -11606.6 -308.831 198.243 -308.831 -12062.1 -95.9193 217.813 -90.3691 -13408.4 GPRESSURE: 167300 206.715 -180.785 330.215 116.941 265.33 -230.466 273.976 70.7125 -1456.11 PRESSAVG: 167300 474.532 -116.779 75.606 -116.779 580.37 -76.1358 92.4091 -68.6208 -992.614 GPRESSAVG: 167300 475.564 -117.63 74.7331 -99.3075 577.421 -68.077 97.0488 -64.2304 -989.227 ENERGY: 167300 6398.4226 12271.0620 5049.0528 253.4844 -113033.2164 1071.3699 2.1527 0.0000 35320.9104 -52666.7615 309.4598 -87987.6719 -52481.5806 310.4071 -12359.0663 -328.0229 456859.2168 20.7630 21.2526 SMD 167400 -10.4223 -14.4963 4.87633 0 0 -407.26 PRESSURE: 167400 -11626.6 -172.692 90.6336 -172.692 -11462.4 51.8123 104.952 65.0923 -13095.5 GPRESSURE: 167400 470.523 -165.049 -9.56881 -46.6273 858.799 -4.25926 97.4597 -10.0161 -1147.39 PRESSAVG: 167400 591.84 -66.4727 100.666 -66.4727 613.112 -127.286 117.441 -117.392 -1226.48 GPRESSAVG: 167400 593.433 -61.4018 100.298 -77.8581 615.879 -131.279 116.809 -107.408 -1229.46 ENERGY: 167400 6347.5690 12270.0395 5061.7244 247.4393 -113182.7280 1142.8568 1.1064 0.0000 35356.9934 -52754.9992 309.7760 -88111.9926 -52563.1580 309.6954 -12061.5175 60.6439 457373.5511 -7.1755 -6.7143 SMD 167500 -10.391 -14.7103 4.61727 0 0 -317.612 PRESSURE: 167500 -11821.6 -176.131 -98.8554 -176.131 -11479.9 -120.665 -79.8602 -112.192 -13677.5 GPRESSURE: 167500 390.955 -253.38 38.0073 -252.635 431.455 -235.114 168.785 -131.728 -1602.59 PRESSAVG: 167500 427.961 -103.736 33.0272 -103.736 754.331 -39.6347 50.1651 -28.8771 -1091.12 GPRESSAVG: 167500 423.847 -110.334 38.0575 -104.477 753.729 -48.1057 43.1862 -38.7667 -1086.98 ENERGY: 167500 6525.5813 12289.5059 4985.2027 259.3151 -113258.2121 1199.8141 1.5152 0.0000 35279.7881 -52717.4896 309.0996 -87997.2777 -52531.2924 309.9128 -12326.3062 -260.0594 457306.0789 30.3921 30.2001 SMD 167600 -10.6337 -14.8795 4.46674 0 0 -265.667 PRESSURE: 167600 -11623.8 121.397 -173.548 121.397 -10860.3 -276.844 -153.725 -275.955 -13454.6 GPRESSURE: 167600 512.956 -61.6377 -17.597 68.4862 882.095 -99.83 54.5078 -203.747 -1333.56 PRESSAVG: 167600 498.689 -17.8546 -16.74 -17.8546 679.87 -21.8339 3.92805 -18.1144 -1219.34 GPRESSAVG: 167600 504.859 -4.05929 -25.0342 -24.5138 680.718 -11.1762 5.64297 -19.6662 -1221.17 ENERGY: 167600 6318.0082 12272.1060 4921.1979 244.1988 -113330.1355 1364.1626 1.4447 0.0000 35393.1591 -52815.8583 310.0928 -88209.0174 -52625.3549 310.1753 -11979.5808 20.4961 457650.5058 -13.5924 -11.8658 SMD 167700 -10.6946 -15.1287 4.35662 0 0 -227.757 PRESSURE: 167700 -11785.1 99.2319 64.7422 99.2319 -11893.2 -160.949 81.5942 -150.361 -13152.2 GPRESSURE: 167700 355.648 67.4581 101.957 134.649 265.654 -276.606 79.4393 29.7406 -1004.71 PRESSAVG: 167700 498.462 2.85477 99.3665 2.85477 620.012 -73.1003 115.634 -70.2011 -1121.8 GPRESSAVG: 167700 496.408 1.32979 96.5364 11.5199 625.441 -76.665 117.132 -73.4841 -1120.61 ENERGY: 167700 6439.8891 12288.6640 4977.6341 240.5529 -113197.6054 959.5258 1.4004 0.0000 35434.5368 -52855.4023 310.4554 -88289.9390 -52663.4816 310.2291 -12276.8334 -127.8014 456799.4512 -1.1079 0.4135 SMD 167800 -10.664 -15.2115 4.78297 0 0 -376.218 PRESSURE: 167800 -11559.4 -529.41 -42.4843 -529.41 -11661.5 -212.807 -28.9502 -197.75 -13658 GPRESSURE: 167800 659.94 -291.141 -34.9479 -284.329 443.159 -359.727 78.5162 -135.057 -1267.42 PRESSAVG: 167800 538.435 -30.5382 56.2789 -30.5382 610.564 -51.345 72.8141 -39.268 -1050.5 GPRESSAVG: 167800 542.574 -26.8846 57.5856 -33.0479 603.87 -51.546 78.6767 -37.0305 -1051.2 ENERGY: 167800 6480.7770 12084.1206 5049.1497 245.8201 -113545.9737 1388.6376 1.7590 0.0000 35425.0247 -52870.6849 310.3720 -88295.7096 -52682.8558 310.1654 -12292.9420 -54.7723 456238.8474 32.8323 31.7466 SMD 167900 -10.7704 -15.2979 4.60803 0 0 -315.792 PRESSURE: 167900 -11585.4 -291.471 -81.4715 -291.471 -11823.9 117.628 -65.9097 120.699 -13525.5 GPRESSURE: 167900 569.25 19.2425 13.915 -133.925 337.89 41.8572 76.907 -3.10726 -1692.58 PRESSAVG: 167900 558.672 -11.1761 77.6642 -11.1761 699.722 -65.242 92.352 -57.3094 -1169.09 GPRESSAVG: 167900 556.926 -11.8291 81.9471 -11.437 704.766 -77.5874 82.8504 -42.8502 -1172.95 ENERGY: 167900 6408.7357 12261.2524 5065.5493 259.8679 -113056.5929 907.9888 1.1966 0.0000 35241.4857 -52910.5165 308.7640 -88152.0021 -52726.8828 309.2074 -12311.5932 -261.8127 458370.8158 29.7684 29.5789 SMD 168000 -10.6593 -15.2079 4.82206 0 0 -390.492 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 168000 -12001.1 -1.05691 278.234 -1.05691 -11811.6 -113.346 296.569 -89.6448 -14255.3 GPRESSURE: 168000 365.028 130.892 291.164 133.499 199.059 -80.112 281.593 -123.566 -2169.68 PRESSAVG: 168000 606.803 -45.5591 181.827 -45.5591 594.014 24.8422 198.241 37.105 -1145.6 GPRESSAVG: 168000 600.281 -52.5639 180.499 -38.4921 597.651 37.1974 200.496 14.8885 -1146.8 TIMING: 168000 CPU: 3829.01, 0.0228085/step Wall: 3829.01, 0.0228085/step, 36.9498 hours remaining, 175.324219 MB of memory 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 6390.9542 12242.9924 5071.1631 266.5410 -113366.3156 1193.0458 2.5326 0.0000 35322.3005 -52876.7860 309.4720 -88199.0865 -52687.5516 309.0416 -12689.3527 -535.1971 457943.4287 18.4043 17.0452 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 -10.8717 -14.8074 4.71834 0 0 -354.81 PRESSURE: 168100 -11231.4 -371.309 -132.09 -371.309 -11835.5 17.0105 -118.104 51.4455 -12777.3 GPRESSURE: 168100 783.693 -23.9822 -160.034 95.0841 492.465 45.8431 -142.33 -139.058 -684.124 PRESSAVG: 168100 626.651 -0.555485 56.888 -0.555485 511.841 -174.398 71.9669 -143.324 -1164.12 GPRESSAVG: 168100 628.091 5.71464 53.0402 -5.72804 506.196 -178.921 69.184 -135.074 -1167.31 ENERGY: 168100 6506.9783 12269.6182 5037.4901 251.6889 -113596.2524 1462.7220 3.1564 0.0000 35313.7447 -52750.8539 309.3971 -88064.5986 -52571.1185 310.4014 -11948.0786 197.3447 456411.1769 -8.5416 -11.0088 SMD 168200 -10.4824 -14.3636 4.67374 0 0 -339.662 PRESSURE: 168200 -10684.1 -249.842 226.759 -249.842 -11688.1 -32.7393 225.892 3.76064 -12725.5 GPRESSURE: 168200 1118.87 -77.7727 41.1575 -189.556 697.282 53.8956 151.232 172.694 -868.414 PRESSAVG: 168200 685.518 9.11463 76.8937 9.11463 538.527 -16.321 82.463 17.6649 -1197.76 GPRESSAVG: 168200 687.233 5.92889 81.5423 6.06182 539.408 -14.0567 84.7591 17.748 -1191.53 ENERGY: 168200 6460.9801 12232.9894 5098.3929 236.2954 -113189.6510 1234.9731 3.0647 0.0000 35070.7982 -52852.1571 307.2685 -87922.9553 -52671.6825 310.2348 -11699.2256 315.9116 457174.7411 8.7629 11.7036 LDB: ============= START OF LOAD BALANCING ============== 3842.29 LDB: ============== END OF LOAD BALANCING =============== 3842.29 SMD 168300 -10.021 -14.06 4.68826 0 0 -345.054 PRESSURE: 168300 -11464.5 -4.4161 -62.841 -4.4161 -11676.3 4.01244 -68.7465 38.877 -13684.1 GPRESSURE: 168300 798.34 -156.657 137.951 -181.733 625.476 32.2673 58.0426 126.064 -1112.28 PRESSAVG: 168300 709.562 -91.4765 69.205 -91.4765 586.787 6.85699 63.6379 40.8066 -1294.18 GPRESSAVG: 168300 714.234 -91.52 74.0398 -95.9888 586.171 0.5895 72.5791 34.2749 -1289.5 ENERGY: 168300 6425.2372 12256.4603 5020.8310 254.3734 -113664.4504 1324.1719 4.0557 0.0000 35479.9666 -52899.3543 310.8534 -88379.3208 -52706.8267 309.4183 -12274.9735 103.8460 456074.2868 0.7233 3.6364 LDB: ============= START OF LOAD BALANCING ============== 3844.6 LDB: TIME 3844.6 LOAD: AVG 1.55894 MAX 1.62242 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28231 LDB: TIME 3844.6 LOAD: AVG 1.55894 MAX 1.62242 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28231 LDB: ============== END OF LOAD BALANCING =============== 3844.6 SMD 168400 -9.80863 -14.0135 4.65839 0 0 -335.023 PRESSURE: 168400 -11549 438.707 346.89 438.707 -11415.4 162.673 347.125 198.121 -13328.2 GPRESSURE: 168400 441.444 183.2 150.872 226.433 900.244 35.8733 42.281 191.722 -910.267 PRESSAVG: 168400 666.547 -71.3501 48.7198 -71.3501 624.664 -72.063 45.7012 -38.0462 -1251.75 GPRESSAVG: 168400 660.982 -64.9535 46.56 -73.3423 630.454 -65.3947 35.1092 -34.1961 -1256.52 ENERGY: 168400 6368.2260 12295.1792 5090.5316 233.8461 -113272.6760 1181.9302 3.1039 0.0000 35248.5614 -52851.2976 308.8260 -88099.8590 -52663.6404 309.7361 -12097.5214 143.8069 456925.5860 13.1550 11.6400 SMD 168500 -9.49455 -14.3441 4.69008 0 0 -346.381 PRESSURE: 168500 -11333.6 -353.768 -280.609 -353.768 -11536 -230.865 -264.698 -206.491 -14148.4 GPRESSURE: 168500 876.189 -153.588 -208.599 -198.856 740.944 -344.649 -43.0293 -262.411 -1642.19 PRESSAVG: 168500 712.474 -38.9814 88.1297 -38.9814 676.276 -126.817 94.0568 -93.109 -1425.13 GPRESSAVG: 168500 714.691 -49.8903 86.3323 -36.2855 662.99 -128.197 106.144 -93.1927 -1420.7 ENERGY: 168500 6438.0966 12216.2416 5056.4009 222.3474 -113402.6722 1199.9440 2.2641 0.0000 35436.4515 -52830.9261 310.4721 -88267.3776 -52645.1050 309.0252 -12339.3203 -8.3523 456202.4096 -12.1250 -14.3410 SMD 168600 -9.33207 -14.3989 4.63282 0 0 -326.838 PRESSURE: 168600 -11955.9 -147.386 93.495 -147.386 -11756.7 164.707 106.309 179.996 -13832.5 GPRESSURE: 168600 202.22 -71.0265 229.311 -162.765 494.056 -38.0428 6.46366 37.4256 -1688.59 PRESSAVG: 168600 585.524 -19.1729 103.761 -19.1729 768.196 -4.44779 118.079 16.683 -1348.62 GPRESSAVG: 168600 580.459 -11.6152 103.39 -11.3007 766.427 -14.3747 118.482 19.7234 -1351.16 ENERGY: 168600 6493.4639 12411.2969 5074.1095 243.0768 -113281.7823 1059.7696 1.3770 0.0000 35187.6418 -52811.0468 308.2922 -87998.6886 -52621.8592 310.2267 -12515.0290 -330.7710 455610.2582 1.6989 -1.4254 SMD 168700 -9.54479 -13.8678 4.80581 0 0 -387.281 PRESSURE: 168700 -11819.4 9.4602 80.1843 9.4602 -11740.2 102.152 94.8204 125.932 -14196.5 GPRESSURE: 168700 459 281.212 138.599 -41.6934 356.271 -138.305 42.8759 90.9162 -1984.4 PRESSAVG: 168700 524.26 -65.6708 6.49107 -65.6708 726.247 -33.979 22.4457 -14.7563 -1357.31 GPRESSAVG: 168700 525.228 -68.5509 14.7957 -61.3376 734.788 -25.7195 11.4518 -15.9527 -1357.71 ENERGY: 168700 6403.6575 12329.9996 5032.3860 242.3132 -112912.8955 868.1564 3.0843 0.0000 35138.5882 -52894.7104 307.8625 -88033.2986 -52711.0628 309.2801 -12585.3493 -389.7108 456281.2638 -35.6020 -32.5630 SMD 168800 -9.39097 -13.8972 4.66214 0 0 -337.715 PRESSURE: 168800 -11479.1 -262.155 -76.089 -262.155 -11128.1 397.559 -67.6109 426.96 -13466.8 GPRESSURE: 168800 726.49 -151.032 -80.5149 -32.7108 945.202 222.107 32.7079 294.702 -1193.25 PRESSAVG: 168800 504.249 -63.0396 12.0275 -63.0396 745.796 78.9067 24.1251 106.021 -1237.7 GPRESSAVG: 168800 500.78 -60.6784 10.7683 -62.909 746.003 83.5056 17.5924 119.169 -1235.77 ENERGY: 168800 6488.2555 12133.6680 5080.7496 247.6996 -113128.8395 992.0198 2.6713 0.0000 35330.2099 -52853.5658 309.5413 -88183.7757 -52675.0027 309.3948 -12024.6514 159.4793 455162.3492 4.1147 3.6706 SMD 168900 -9.26217 -13.9963 4.54802 0 0 -298.421 PRESSURE: 168900 -11761.3 -15.711 -367.706 -15.711 -11344.9 -125.922 -355.825 -106.811 -13545.4 GPRESSURE: 168900 519.956 -82.3848 -125.511 -48.0853 797.006 56.828 -91.7271 -20.9406 -1402.76 PRESSAVG: 168900 538.681 -100.51 -56.9561 -100.51 738.651 73.7979 -46.994 99.4994 -1224.28 GPRESSAVG: 168900 542.732 -104.724 -58.2022 -104.568 735.522 76.1619 -38.4592 92.9091 -1222.87 ENERGY: 168900 6369.9830 12372.0598 4979.2078 254.6128 -113035.0876 829.8291 2.9657 0.0000 35378.4534 -52847.9760 309.9640 -88226.4294 -52659.0548 309.8625 -12217.1648 -28.6001 455492.9815 17.6854 18.4620 SMD 169000 -9.42667 -13.8481 4.42171 0 0 -254.888 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 169000 -11984.9 188.931 -14.6679 188.931 -11472.4 13.5218 -8.55193 30.4385 -13056.7 GPRESSURE: 169000 597.719 -30.9939 272.496 -37.8952 822.622 95.451 -97.8478 25.3746 -975.438 PRESSAVG: 169000 545.038 -62.7354 -55.835 -62.7354 760.417 -104.937 -45.5246 -85.9561 -1268.85 GPRESSAVG: 169000 553.041 -60.9975 -55.1662 -66.3289 764.673 -107.985 -49.0808 -83.0536 -1273.95 TIMING: 169000 CPU: 3851.95, 0.0229424/step Wall: 3851.95, 0.0229424/step, 37.1604 hours remaining, 175.324219 MB of memory 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 6471.1854 12297.7684 5038.6650 237.3155 -113271.6441 1184.3340 3.1214 0.0000 35248.5167 -52790.7379 308.8256 -88039.2546 -52611.3227 310.1925 -12171.3561 148.3012 454762.3652 12.2010 14.5867 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 -9.8478 -14.0748 4.79711 0 0 -385.645 PRESSURE: 169100 -11512.8 13.4855 -114.456 13.4855 -11085.2 132.229 -118.797 156.581 -13238 GPRESSURE: 169100 918.314 -84.2027 -48.6688 -14.8706 979.52 217.146 -35.7342 -36.0528 -872.919 PRESSAVG: 169100 464.117 49.1803 96.3027 49.1803 612.238 -58.8951 98.3484 -41.2072 -1136.78 GPRESSAVG: 169100 457.223 49.7988 95.1821 45.3158 604.193 -55.17 97.5575 -52.9121 -1131.91 ENERGY: 169100 6430.6258 12252.6450 5044.2184 237.2517 -113259.6832 1276.7213 1.3370 0.0000 35237.0345 -52779.8495 308.7250 -88016.8840 -52595.7559 310.7665 -11945.3338 341.6382 455089.7284 -20.1404 -23.4969 SMD 169200 -9.91872 -14.2258 4.42153 0 0 -255.518 PRESSURE: 169200 -11611.8 279.196 126.848 279.196 -11718.2 22.3862 121.817 52.6495 -12786.5 GPRESSURE: 169200 960.733 47.3894 137.616 121.866 626.645 78.4491 -0.599607 36.5611 -767.437 PRESSAVG: 169200 663.421 5.91002 -76.8415 5.91002 599.769 -59.6728 -80.9194 -33.9661 -1181.16 GPRESSAVG: 169200 669.522 3.58321 -77.567 8.9339 602.808 -64.5445 -74.9724 -33.9227 -1182.37 ENERGY: 169200 6383.4250 12244.8176 5010.5034 248.9270 -113108.6935 1126.3501 1.7137 0.0000 35289.0566 -52803.9002 309.1808 -88092.9568 -52616.3415 309.7683 -12038.8488 273.3136 455193.0219 27.3435 29.9859 SMD 169300 -10.1796 -14.3734 4.43732 0 0 -261.351 PRESSURE: 169300 -11357.8 33.5554 44.1828 33.5554 -11349.5 118.186 44.2327 133.984 -13334.2 GPRESSURE: 169300 771.853 -13.589 -68.665 -126.224 705.01 -32.9379 -75.0027 101.267 -1193.47 PRESSAVG: 169300 635.807 8.80009 -14.6229 8.80009 528.912 3.14612 -16.2546 27.6619 -1166.4 GPRESSAVG: 169300 633.726 4.82466 -16.0142 14.3331 529.878 3.31853 -20.2795 36.0014 -1164.87 ENERGY: 169300 6324.0519 12308.3315 5094.9309 250.0107 -113097.1780 1164.2250 1.4170 0.0000 35198.7244 -52755.4866 308.3893 -87954.2110 -52562.1627 309.7916 -12013.8591 94.4625 455942.5992 -0.5595 -0.4204 SMD 169400 -10.5351 -14.4524 4.50527 0 0 -285.304 PRESSURE: 169400 -11909 209.738 77.9111 209.738 -11553.5 174.134 77.8559 191.862 -13142.4 GPRESSURE: 169400 144.247 136.112 208.895 219.673 480.196 105.696 85.2894 88.2423 -1235.65 PRESSAVG: 169400 558.007 19.8331 101.383 19.8331 595.307 46.7269 102.822 64.7094 -1202.55 GPRESSAVG: 169400 556.932 23.6932 99.7491 10.2168 592.958 47.9288 101.693 57.296 -1203.71 ENERGY: 169400 6426.9460 12227.6546 5080.4145 238.6827 -113166.8986 1001.5934 1.2344 0.0000 35450.6357 -52739.7374 310.5964 -88190.3731 -52546.5452 309.8698 -12201.6077 -203.7342 454881.8404 -16.4127 -17.9414 SMD 169500 -10.6065 -14.476 4.67175 0 0 -343.485 PRESSURE: 169500 -11891.7 238.813 46.212 238.813 -11371.9 122.604 47.3006 148.303 -13394.9 GPRESSURE: 169500 607.883 131.25 80.1656 26.0474 502.936 220.053 -21.8016 154.985 -1192.7 PRESSAVG: 169500 562.96 56.9359 45.8343 56.9359 675.059 49.0734 42.8351 72.8928 -1207.39 GPRESSAVG: 169500 570.533 63.3933 46.8215 56.513 673.642 47.73 42.5349 78.1362 -1204.89 ENERGY: 169500 6374.5118 12329.4551 5096.4835 255.8954 -112912.0580 720.7589 1.8424 0.0000 35324.7107 -52808.4003 309.4931 -88133.1110 -52617.6015 310.6610 -12219.4727 -27.2942 454403.3844 10.2086 13.0950 SMD 169600 -10.2302 -14.8775 4.49761 0 0 -283.337 PRESSURE: 169600 -12447.1 75.3603 -194.673 75.3603 -11713.5 -35.8816 -198.573 -19.0608 -13921.8 GPRESSURE: 169600 -47.8429 1.58489 -287.765 33.4954 439.356 -30.8411 -69.5696 22.2155 -1616 PRESSAVG: 169600 573.081 -41.2685 78.0698 -41.2685 739.961 -28.3724 75.2961 -6.61709 -1352.44 GPRESSAVG: 169600 574.146 -46.7502 78.5215 -34.8129 745.297 -16.4461 78.5218 -17.6692 -1357.42 ENERGY: 169600 6399.6950 12275.6561 5066.6097 257.7117 -112918.9473 710.4610 1.2146 0.0000 35292.5484 -52915.0508 309.2114 -88207.5993 -52727.7218 309.9310 -12694.1432 -408.1624 454685.4434 -13.1318 -12.6604 SMD 169700 -10.3242 -14.5531 4.18641 0 0 -175.576 PRESSURE: 169700 -11439.6 -459.061 -23.5647 -459.061 -11981.5 38.2726 -30.1219 45.319 -13698.4 GPRESSURE: 169700 776.831 -197.142 -229.594 -182.67 461.387 56.082 -62.1132 -72.2887 -1267.17 PRESSAVG: 169700 704.093 -64.4551 -103.658 -64.4551 626.781 36.1343 -110.021 49.408 -1254.03 GPRESSAVG: 169700 694.325 -66.3718 -101.389 -64.3826 629.835 29.1578 -104.688 59.4566 -1258.09 ENERGY: 169700 6453.2063 12292.5063 5057.7008 243.4612 -113376.0200 1164.3980 1.6383 0.0000 35207.7069 -52955.4021 308.4680 -88163.1090 -52775.8942 309.9005 -12373.1483 -9.6501 454291.2983 25.6141 22.0222 SMD 169800 -10.5374 -14.8812 4.46719 0 0 -273.467 PRESSURE: 169800 -11245.1 -287.883 104.171 -287.883 -11505.7 -355.243 95.8954 -351.273 -13050.1 GPRESSURE: 169800 952.856 -121.124 -12.4417 10.1382 622.04 -251.55 18.8113 -325.735 -952.318 PRESSAVG: 169800 699.391 -13.4746 133.507 -13.4746 553.731 -34.92 125.417 -31.1464 -1310.1 GPRESSAVG: 169800 692.818 -6.40271 127.186 -15.2699 547.904 -36.4982 125.868 -34.193 -1308.07 ENERGY: 169800 6352.8664 12160.0812 5081.1208 243.6419 -113287.7909 1219.1120 1.5259 0.0000 35248.9298 -52980.5130 308.8292 -88229.4428 -52793.7773 309.1396 -11933.6331 207.5261 454298.3434 -18.9931 -22.4479 SMD 169900 -10.5047 -14.8661 4.55386 0 0 -303.922 PRESSURE: 169900 -11365.9 234.245 172.418 234.245 -11073.5 15.4865 174.879 23.302 -13118 GPRESSURE: 169900 479.238 159.316 213.329 191.733 703.963 52.2434 -54.7867 -0.708747 -1248.53 PRESSAVG: 169900 715.544 -68.4427 57.5366 -68.4427 638.862 -9.56162 51.7642 -4.63695 -1343.14 GPRESSAVG: 169900 723.68 -79.2917 69.2167 -63.0176 632.735 -17.6762 50.9123 2.93313 -1341.39 ENERGY: 169900 6363.6405 12259.8676 4990.7641 241.6424 -113168.4171 962.3753 2.6880 0.0000 35313.6010 -53033.8382 309.3958 -88347.4392 -52847.1513 309.2618 -11852.4650 -21.7774 454675.0922 3.7559 5.0070 SMDTITLE: TS CURRENT_POSITION FORCE SMD 170000 -10.453 -14.7119 4.28401 0 0 -210.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 170000 -11550.9 244.497 376.119 244.497 -11183.5 107.526 372.104 116.863 -12809.7 GPRESSURE: 170000 564.756 -67.2265 247.516 48.8347 957.337 87.2152 231.532 -138.464 -943.683 PRESSAVG: 170000 603.444 -42.6926 58.7266 -42.6926 805.416 -16.8649 59.4785 -8.68027 -1385.87 GPRESSAVG: 170000 599.536 -36.2636 40.5806 -38.1094 814.135 -18.462 67.6611 -3.65765 -1380.53 TIMING: 170000 CPU: 3874.86, 0.0229006/step Wall: 3874.86, 0.0229006/step, 37.0863 hours remaining, 175.324219 MB of memory 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 6462.7457 12219.6755 5006.7569 266.4458 -113453.1780 1275.3619 2.3624 0.0000 35204.5778 -53015.2521 308.4406 -88219.8299 -52836.1675 309.3715 -11848.0540 192.8034 454896.1227 7.6616 11.0477 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 -10.6944 -15.2421 4.68343 0 0 -349.629 PRESSURE: 170100 -11860.2 -186.87 197.437 -186.87 -11956.9 -209.651 192.423 -205.189 -13577.7 GPRESSURE: 170100 -33.3668 -43.4354 217.742 -135.663 59.1726 -108.848 371.96 -257.301 -1675.86 PRESSAVG: 170100 508.229 13.1332 200.352 13.1332 819.714 -28.1394 195.725 -21.1707 -1337.68 GPRESSAVG: 170100 507.481 12.9062 213.506 6.18956 818.82 -28.3142 187.374 -25.321 -1339.31 ENERGY: 170100 6384.6927 12185.1691 5050.0960 236.5079 -112779.9318 587.7561 2.2931 0.0000 35356.1056 -52977.3112 309.7682 -88333.4168 -52786.4997 309.2169 -12464.9105 -550.0177 455613.2143 -3.2440 -4.3377 SMD 170200 -10.3025 -14.4753 4.64912 0 0 -338.055 PRESSURE: 170200 -11363.5 -156.627 346.523 -156.627 -11775.4 -391.745 336.767 -379.922 -13148.2 GPRESSURE: 170200 680.744 82.124 327.386 171.572 347.441 -279.284 368.182 -287.749 -913.976 PRESSAVG: 170200 585.483 -23.6515 228.739 -23.6515 690.219 -94.3135 221.861 -89.446 -1226.82 GPRESSAVG: 170200 588.735 -26.8967 218.598 -10.4519 689.113 -87.8521 224.757 -88.9639 -1223.05 ENERGY: 170200 6381.4906 12196.3242 5082.4568 255.5683 -112909.2350 830.9180 1.8593 0.0000 35224.4635 -52936.1544 308.6148 -88160.6178 -52751.8775 309.4597 -12095.7094 38.0697 455914.9126 16.2942 18.2671 SMD 170300 -9.86375 -14.0323 4.6101 0 0 -324.848 PRESSURE: 170300 -11483 -215.87 105.849 -215.87 -11712.6 -24.4751 107.888 -15.3486 -13013.4 GPRESSURE: 170300 897.546 36.2161 85.1065 150.601 705.253 91.7606 138.167 -65.3956 -617.51 PRESSAVG: 170300 660.118 -10.7386 221.269 -10.7386 454.196 -57.429 217.756 -45.8618 -1202.83 GPRESSAVG: 170300 662.632 -11.3001 219.467 -21.3838 458.525 -52.1055 215.084 -49.1426 -1196.1 ENERGY: 170300 6353.8457 12372.3120 5030.1644 247.9184 -113104.1723 1103.7546 1.0521 0.0000 35101.1077 -52894.0174 307.5341 -87995.1251 -52709.6340 308.6713 -12069.6319 328.4299 456283.1408 -29.5065 -24.9805 SMD 170400 -9.46771 -13.9694 4.62323 0 0 -329.759 PRESSURE: 170400 -11314.1 -225.319 198.917 -225.319 -11425.7 378.638 192.396 391.641 -13287 GPRESSURE: 170400 1075.98 -51.7513 214.084 -94.9743 851.182 315.657 191.884 330.964 -955.926 PRESSAVG: 170400 652.901 -38.4738 224.357 -38.4738 582.425 19.2439 223.744 31.033 -1193.22 GPRESSAVG: 170400 651.942 -34.2708 233.458 -47.6855 579.133 14.0579 219.973 26.1657 -1197.08 ENERGY: 170400 6303.8301 12396.8998 5071.2544 261.3170 -113601.0149 1324.9419 1.3308 0.0000 35248.8541 -52992.5867 308.8285 -88241.4408 -52806.9309 309.2384 -12008.9438 323.7444 455329.4050 14.0345 11.3307 SMD 170500 -9.62419 -13.7825 4.6419 0 0 -336.591 PRESSURE: 170500 -12092.4 46.9544 258.559 46.9544 -12089.6 83.8053 243.625 92.0912 -13785 GPRESSURE: 170500 -48.1438 6.06919 223.302 -36.3138 80.8098 2.5306 129.143 -7.78404 -1580.65 PRESSAVG: 170500 537.278 -35.4718 218.548 -35.4718 734.798 -45.2047 208.844 -31.2621 -1211.9 GPRESSAVG: 170500 536.535 -36.1885 214.702 -33.4283 723.711 -46.4916 225.727 -31.2208 -1211.61 ENERGY: 170500 6372.7084 12308.3251 5083.3944 254.1473 -113041.3417 877.7650 1.6946 0.0000 35171.6056 -52971.7014 308.1517 -88143.3069 -52780.2861 309.2038 -12655.6725 -515.9935 457044.5111 20.0576 16.2132 SMD 170600 -9.52214 -13.8788 4.65972 0 0 -343.127 PRESSURE: 170600 -10995.6 -161.969 25.6946 -161.969 -11481 17.8969 12.4763 30.5763 -12618.9 GPRESSURE: 170600 909.233 -266.34 52.4124 -207.575 943.304 -3.17063 39.101 101.412 -648.753 PRESSAVG: 170600 551.293 -39.515 237.162 -39.515 594.154 19.3499 222.782 30.99 -1177.95 GPRESSAVG: 170600 543.606 -45.6242 240.406 -37.4068 602.641 24.7868 209.298 34.0325 -1183.31 ENERGY: 170600 6348.9246 12340.7860 5116.2547 245.9625 -113342.2256 1142.1630 2.4814 0.0000 35189.9636 -52955.6897 308.3126 -88145.6534 -52772.6761 308.6467 -11698.5122 401.2610 454763.8661 -10.8336 -12.3539 SMD 170700 -9.65771 -14.121 4.79594 0 0 -390.8 PRESSURE: 170700 -11826.2 63.3862 240.522 63.3862 -11674 -174.442 228.717 -158.934 -13417.8 GPRESSURE: 170700 287.701 9.29877 204.707 -46.1924 227.557 86.4452 208.054 -43.8253 -1539.3 PRESSAVG: 170700 546.567 -123.972 211.209 -123.972 602.492 69.7005 198.43 83.8551 -1211.96 GPRESSAVG: 170700 547.675 -126.069 210.054 -122.549 605.521 62.6089 192.468 97.7017 -1214.3 ENERGY: 170700 6506.2326 12323.7346 5047.0060 253.0915 -113165.8681 831.0704 3.0053 0.0000 35179.8797 -53021.8481 308.2242 -88201.7278 -52837.3442 309.2597 -12305.9844 -341.3480 454625.6973 -20.9663 -20.3684 SMD 170800 -9.62374 -13.8398 4.49809 0 0 -287.675 PRESSURE: 170800 -11241.4 -203.394 348.36 -203.394 -11852.8 129.303 345.087 146.273 -12806 GPRESSURE: 170800 933.604 -266.505 270.819 -278.05 425.278 119.468 153.167 37.9561 -813.649 PRESSAVG: 170800 565.698 -83.7371 196.303 -83.7371 504.15 151.374 187.293 169.866 -1043.85 GPRESSAVG: 170800 569.457 -84.3553 198.144 -77.8939 504.349 157.525 185.647 152.463 -1041.58 ENERGY: 170800 6384.3861 12313.7448 5060.8689 244.2968 -113187.7181 926.5904 2.4533 0.0000 35232.2648 -53023.1131 308.6832 -88255.3779 -52831.3760 308.6027 -11966.7368 181.7444 454849.3051 8.6643 10.7413 SMD 170900 -9.37626 -13.7648 4.48665 0 0 -284.049 PRESSURE: 170900 -10710.2 52.1294 466.066 52.1294 -11396.1 314.334 460.125 334.866 -12934.5 GPRESSURE: 170900 1148.16 22.0618 346.674 -83.419 918.44 395.468 176.659 284.015 -809.607 PRESSAVG: 170900 573.213 -115.774 179.821 -115.774 608.96 29.3249 175.616 47.9634 -1135.44 GPRESSAVG: 170900 582.169 -103.095 171.511 -118.577 609.679 20.7262 183.334 51.5546 -1131.45 ENERGY: 170900 6466.4506 12289.7995 5032.0746 246.7516 -113083.3473 870.4604 2.7785 0.0000 35208.2812 -52966.7510 308.4731 -88175.0323 -52783.4796 309.2333 -11680.2650 418.9987 454264.2316 15.5786 20.1312 SMD 171000 -9.78833 -14.0016 4.73571 0 0 -370.916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 171000 -12061 365.932 386.98 365.932 -11926.3 19.624 378.507 39.8194 -13587.7 GPRESSURE: 171000 191.298 174.462 206.57 65.1356 280.113 53.4854 168.216 46.0787 -1433.05 PRESSAVG: 171000 603.696 43.8817 191.64 43.8817 436.515 77.484 185.604 95.1355 -1164.6 GPRESSAVG: 171000 595.86 32.9217 198.04 34.968 440.253 90.7041 184.502 93.2503 -1161.11 TIMING: 171000 CPU: 3897.71, 0.0228563/step Wall: 3897.71, 0.0228563/step, 37.0082 hours remaining, 175.324219 MB of memory 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 6365.0095 12295.6787 5038.7108 257.0098 -112842.2692 718.2620 1.2290 0.0000 35161.5675 -53004.8019 308.0638 -88166.3694 -52810.2420 309.1085 -12525.0020 -320.5476 455725.4842 -41.4621 -41.6645 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 -10.5578 -14.0819 4.92249 0 0 -436.15 PRESSURE: 171100 -11686.4 -217.762 194.175 -217.762 -11237.4 588.012 184.32 600.408 -12905.5 GPRESSURE: 171100 847.423 -133.831 179.051 13.5573 1155.19 393.965 133.176 221.108 -760.044 PRESSAVG: 171100 640.693 -7.05702 165.219 -7.05702 546.854 140.46 158.427 158.834 -1190.17 GPRESSAVG: 171100 646.26 9.01258 170.153 -3.73768 550.397 121.789 153.503 158.309 -1191.55 ENERGY: 171100 6308.8725 12305.3771 5012.9244 247.0908 -113206.8349 1127.8994 1.0954 0.0000 35213.0080 -52990.5674 308.5145 -88203.5754 -52798.9808 308.7182 -11943.1073 414.1914 454524.3249 -0.8754 1.7033 SMD 171200 -10.2762 -14.2461 4.75769 0 0 -379.249 PRESSURE: 171200 -11987.4 -104.028 413.339 -104.028 -12540.6 -54.017 405.54 -37.2613 -13862.7 GPRESSURE: 171200 319.144 -81.0419 230.922 32.5532 58.9266 -121.549 121.565 -5.09843 -1540.17 PRESSAVG: 171200 658.044 39.2131 141.28 39.2131 476.813 51.1327 131.44 64.247 -1145.05 GPRESSAVG: 171200 651.841 27.0854 133.943 42.811 470.97 65.1124 129.898 71.7024 -1149.13 ENERGY: 171200 6486.3552 12317.6148 5036.2783 252.4892 -113246.0057 1070.9217 1.6349 0.0000 35156.9270 -52923.7846 308.0231 -88080.7117 -52736.9379 309.3876 -12796.8860 -387.3666 455681.1886 -3.3982 -8.7740 SMD 171300 -10.0529 -14.1218 4.80473 0 0 -395.936 PRESSURE: 171300 -11863.2 282.273 397.171 282.273 -12036.6 99.0106 394.513 108.389 -13517.8 GPRESSURE: 171300 679.304 261.171 370.069 116.842 398.817 89.0305 187.25 -7.44518 -1148.49 PRESSAVG: 171300 685.253 -32.1085 211.076 -32.1085 434.041 73.2004 207.154 88.9019 -1103.25 GPRESSAVG: 171300 683.501 -23.0777 215.362 -35.7711 434.253 73.185 208.137 85.3628 -1101.71 ENERGY: 171300 6385.2210 12164.6788 5068.1113 253.1402 -113179.7038 989.3159 1.3777 0.0000 35324.8459 -52993.0129 309.4943 -88317.8588 -52805.2063 309.7851 -12472.5497 -23.4564 455295.3621 5.3490 5.3486 SMD 171400 -10.0437 -13.5115 4.63036 0 0 -335.708 PRESSURE: 171400 -11233 -80.0649 -229.204 -80.0649 -11711.8 56.2318 -227.511 73.2749 -12747.9 GPRESSURE: 171400 991.413 -7.02047 -154.446 -54.3722 825.569 134.439 95.4641 50.3026 -768.338 PRESSAVG: 171400 554.4 18.1596 169.594 18.1596 483.645 -114.388 170.654 -97.5255 -1031.46 GPRESSAVG: 171400 562.654 7.63454 176.45 18.7821 482.239 -113.519 170.745 -101.39 -1042.69 ENERGY: 171400 6409.2260 12190.7730 5019.1668 235.7231 -113181.7312 947.5545 2.4174 0.0000 35377.4811 -52999.3892 309.9555 -88376.8703 -52816.4526 309.5592 -11897.5489 349.5479 455519.2955 2.1933 0.7345 SMD 171500 -9.91182 -13.6214 4.61111 0 0 -329.37 PRESSURE: 171500 -11086.5 -71.7192 -4.03207 -71.7192 -11612.1 -88.8089 -2.49902 -68.522 -12941.2 GPRESSURE: 171500 866.557 -38.4392 150.015 22.9786 518.18 2.01355 91.9671 -82.5214 -893.038 PRESSAVG: 171500 668.983 -4.74893 148.699 -4.74893 458.625 -0.635147 149.083 15.833 -1185.3 GPRESSAVG: 171500 657.26 4.33152 143.203 3.46428 451.613 -0.349059 161.099 15.6611 -1178.52 ENERGY: 171500 6482.3245 12237.5474 4970.6153 239.8255 -113452.9562 1225.5191 3.2190 0.0000 35323.0297 -52970.8758 309.4784 -88293.9055 -52784.0702 309.7316 -11879.9548 163.8997 455750.3762 -19.2298 -23.2140 SMD 171600 -10.2417 -13.4718 5.04501 0 0 -480.452 PRESSURE: 171600 -11720.8 -228.657 179.912 -228.657 -12346.1 -162.243 181.496 -141.052 -13104 GPRESSURE: 171600 335.011 -41.4927 25.3753 6.12249 -66.1892 -303.649 26.9192 132.353 -1269.52 PRESSAVG: 171600 739.719 -48.5038 122.826 -48.5038 402.534 -9.54884 126.421 10.8204 -1078.99 GPRESSAVG: 171600 745.994 -48.9999 120.704 -54.1237 414.782 -20.9932 103.886 11.6382 -1076.1 ENERGY: 171600 6539.8510 12314.9931 4980.6178 264.7877 -113286.6846 1023.6754 2.0182 0.0000 35178.1340 -52982.6074 308.2089 -88160.7414 -52798.2803 309.1334 -12390.3096 -333.5664 456538.9436 21.0870 28.2261 SMD 171700 -10.3757 -13.3576 4.82662 0 0 -404.93 PRESSURE: 171700 -11113.6 -244.945 252.364 -244.945 -11514.1 153.505 249.644 174.313 -13435.4 GPRESSURE: 171700 789.252 -96.541 152.337 -84.36 860.47 38.8765 156.835 125.557 -1230.24 PRESSAVG: 171700 737.318 -66.9259 140.471 -66.9259 361.563 74.2529 141.737 96.3608 -1078.34 GPRESSAVG: 171700 735.888 -70.8948 136.952 -71.5705 357.059 78.2508 145.208 96.3672 -1072.32 ENERGY: 171700 6377.2340 12282.3669 5036.7587 241.1107 -113462.5481 1218.4342 2.6047 0.0000 35308.8649 -52995.1740 309.3543 -88304.0389 -52809.5456 309.2806 -12021.0366 139.8266 454845.8289 6.8457 6.8766 SMD 171800 -9.96211 -13.5368 4.58787 0 0 -322.338 PRESSURE: 171800 -11492.8 -261.828 265.113 -261.828 -11674.9 255.344 267.188 276.824 -13644.3 GPRESSURE: 171800 386.402 -93.5522 252.52 -153.353 639.579 65.3133 359.281 -27.6468 -1556.41 PRESSAVG: 171800 679.895 -154.259 182.864 -154.259 481.024 67.8372 181.925 85.5313 -1184.55 GPRESSAVG: 171800 676.855 -158.439 190.368 -147.992 488.425 76.779 193.991 83.4924 -1190.69 ENERGY: 171800 6355.2728 12341.8208 5023.7507 259.7298 -113364.1795 1065.9497 1.6053 0.0000 35317.6703 -52998.3801 309.4315 -88316.0504 -52811.3240 310.0051 -12270.6640 -176.8099 456404.6544 -7.8760 -8.4703 SMD 171900 -9.38013 -13.7106 4.60652 0 0 -329.164 PRESSURE: 171900 -11430 -81.6038 519.282 -81.6038 -11747.4 158.359 522.249 171.376 -13303.6 GPRESSURE: 171900 669.678 28.4507 192.825 79.9297 801.926 -111.501 445.556 -1.3879 -1045.91 PRESSAVG: 171900 551.399 -29.3763 195.464 -29.3763 580.394 -76.1848 198.794 -60.376 -1125 GPRESSAVG: 171900 550.37 -26.2011 203.836 -29.23 581.776 -77.8931 199.571 -54.0775 -1122.52 ENERGY: 171900 6392.5336 12283.9068 5058.5003 247.7853 -113642.8201 1312.2613 0.7354 0.0000 35453.6535 -52893.4439 310.6229 -88347.0974 -52707.5380 309.8316 -12160.3231 141.8964 456133.9923 2.2643 3.2076 SMD 172000 -9.76918 -13.3888 4.77597 0 0 -388.377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 172000 -11480 80.5252 277.993 80.5252 -11824.3 264.434 271.287 278.254 -12914 GPRESSURE: 172000 547.63 -103.617 206.789 9.88106 590.369 80.1355 54.3756 38.24 -955.711 PRESSAVG: 172000 602.998 -90.7043 169.133 -90.7043 535.373 90.473 167.527 103.492 -1104.08 GPRESSAVG: 172000 611.579 -92.1196 155.053 -100.286 528.763 89.1422 173.341 97.2474 -1106.85 TIMING: 172000 CPU: 3920.41, 0.022696/step Wall: 3920.41, 0.022696/step, 36.7423 hours remaining, 175.324219 MB of memory 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 6481.4874 12431.8034 5070.0030 241.8627 -113674.8571 1331.5164 0.7193 0.0000 35266.9634 -52850.5015 308.9872 -88117.4649 -52671.1104 309.9580 -12072.7890 60.7627 456631.6426 11.4319 11.1636 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 -10.0932 -13.6151 4.78143 0 0 -390.621 PRESSURE: 172100 -11208.3 -30.445 389.927 -30.445 -11924.3 337.259 400.393 349.685 -12956.7 GPRESSURE: 172100 691.337 -102.188 177.686 120.63 499.911 231.225 313.651 255.269 -821.982 PRESSAVG: 172100 436.409 16.0082 219.014 16.0082 548.885 5.04984 222.372 18.6155 -986.757 GPRESSAVG: 172100 440.7 13.723 223.414 20.9761 540.805 0.317802 212.586 25.227 -994.4 ENERGY: 172100 6443.9126 12240.6179 5031.1700 271.4114 -113366.9533 1302.0848 0.6086 0.0000 35286.1492 -52790.9989 309.1553 -88077.1481 -52605.5347 309.9204 -12029.7743 123.0885 457415.5568 -0.4875 -4.2981 SMD 172200 -9.96658 -14.0523 4.4477 0 0 -275.034 PRESSURE: 172200 -11793.9 206.924 294.277 206.924 -11526.6 -80.8794 294.35 -76.9777 -12838.2 GPRESSURE: 172200 474.486 84.3748 197.619 315.577 934.812 -62.6084 271.13 -162.1 -881.285 PRESSAVG: 172200 515.239 -50.5033 186.391 -50.5033 460.082 52.5097 192.282 63.5264 -987.515 GPRESSAVG: 172200 515.049 -55.3879 176.028 -42.2059 466.837 62.624 187.95 55.8664 -983.425 ENERGY: 172200 6364.4674 12398.2662 5042.1851 249.3036 -113787.8550 1417.7885 0.6975 0.0000 35541.7281 -52773.4185 311.3945 -88315.1466 -52586.2848 310.5942 -12052.8931 176.0043 455676.7019 -4.0645 -0.5129 LDB: ============= START OF LOAD BALANCING ============== 3933.63 LDB: ============== END OF LOAD BALANCING =============== 3933.63 SMD 172300 -10.1562 -13.7209 4.29889 0 0 -223.683 PRESSURE: 172300 -11537.9 -116.631 318.062 -116.631 -11657.2 200.822 318.269 203.409 -12851.4 GPRESSURE: 172300 850.594 23.891 369.391 -70.1097 584.184 107.908 333.536 176.788 -1113.83 PRESSAVG: 172300 567.114 10.3042 132.92 10.3042 521.371 44.8537 132.292 48.596 -1168.97 GPRESSAVG: 172300 561.999 15.5968 134.714 -4.14701 526.665 44.4278 137.724 60.0895 -1165.85 ENERGY: 172300 6484.5761 12195.6155 5043.2197 252.0726 -113506.6750 1194.6875 1.5452 0.0000 35530.4665 -52804.4918 311.2958 -88334.9583 -52617.4460 311.1014 -12015.5012 106.9826 456459.8372 -26.8286 -25.7282 LDB: ============= START OF LOAD BALANCING ============== 3935.91 LDB: TIME 3935.91 LOAD: AVG 1.56085 MAX 1.62008 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28234 LDB: TIME 3935.91 LOAD: AVG 1.56085 MAX 1.62008 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28234 LDB: ============== END OF LOAD BALANCING =============== 3935.91 SMD 172400 -10.313 -13.2787 4.15757 0 0 -174.939 PRESSURE: 172400 -11707 86.5691 374.493 86.5691 -11440.4 -102.304 375.893 -98.1897 -13127.2 GPRESSURE: 172400 672.871 -223.099 319.253 -102.987 746.746 -110.656 436.715 -67.6591 -818.826 PRESSAVG: 172400 525.011 13.569 200.848 13.569 568.72 19.2645 201.581 23.4481 -1120.55 GPRESSAVG: 172400 525.029 15.9901 206.687 16.705 561.5 6.98392 197.86 23.9852 -1117.65 ENERGY: 172400 6360.5432 12339.8830 5084.3161 250.7882 -113684.6946 1307.0861 0.7507 0.0000 35544.1576 -52797.1696 311.4158 -88341.3272 -52602.5158 310.6530 -12091.5225 200.2638 455218.9856 -8.9403 -10.3741 SMD 172500 -10.1288 -13.5842 4.58743 0 0 -324.615 PRESSURE: 172500 -11500.3 -36.0858 60.4836 -36.0858 -11911.9 144.661 65.6709 152.228 -13437.7 GPRESSURE: 172500 641.412 -146.239 113.667 -142.047 149.931 142.583 108.238 242.205 -1067.05 PRESSAVG: 172500 734.191 -5.86585 41.959 -5.86585 452.168 10.3756 48.2891 14.8723 -1187.36 GPRESSAVG: 172500 734.766 -7.33056 36.7298 -15.176 454.896 29.1697 58.0722 3.55149 -1191.84 ENERGY: 172500 6478.6746 12235.0908 5116.7163 271.4249 -113214.6669 1036.4739 0.4641 0.0000 35291.8058 -52784.0164 309.2049 -88075.8223 -52596.4728 309.6987 -12283.2840 -91.9032 455349.0825 -0.3333 -0.7253 SMD 172600 -9.74869 -13.7924 4.81813 0 0 -405.107 PRESSURE: 172600 -11353.4 104.702 150.586 104.702 -10908.6 -197.303 154.356 -194.684 -13309.2 GPRESSURE: 172600 766.921 190.523 -55.1693 55.4147 1201.98 -212.951 69.0765 -40.0153 -988.243 PRESSAVG: 172600 510.031 -46.2973 156.893 -46.2973 495.646 -64.7185 159.689 -59.768 -1110.05 GPRESSAVG: 172600 509.028 -33.3823 157.314 -30.3368 493.777 -76.2116 154.153 -50.1154 -1105.77 ENERGY: 172600 6519.0364 12259.8272 5076.5969 249.7899 -113669.4610 1458.5128 1.9611 0.0000 35266.9374 -52836.7993 308.9870 -88103.7367 -52657.5539 309.9805 -11857.0270 326.8847 455000.1359 -34.7923 -34.3205 SMD 172700 -9.46641 -13.6918 4.69827 0 0 -363.817 PRESSURE: 172700 -11700 -17.7839 210.435 -17.7839 -11254.1 36.6173 216.062 45.1178 -13266.7 GPRESSURE: 172700 445.045 78.4073 106.973 -21.6196 723.282 -148.026 159.916 -46.0569 -1075.63 PRESSAVG: 172700 582.38 -76.672 100.257 -76.672 627.417 8.75578 104.911 14.4235 -1162.3 GPRESSAVG: 172700 584.018 -86.2421 105.428 -78.1029 632.61 -1.47584 107.709 12.0382 -1168.79 ENERGY: 172700 6552.5813 12277.2645 4990.8261 248.2006 -113487.8238 1362.0114 0.5811 0.0000 35148.2008 -52908.1580 307.9467 -88056.3588 -52726.9868 310.2538 -12073.6180 30.8994 455812.2874 15.8332 15.9449 SMD 172800 -8.90568 -13.4907 4.92012 0 0 -441.233 PRESSURE: 172800 -12166.4 355.622 96.9114 355.622 -11632.7 10.9099 99.7139 20.204 -13957.8 GPRESSURE: 172800 128.605 99.6625 269.656 109.116 407.631 -116.302 372.637 -107.404 -1667.79 PRESSAVG: 172800 528.411 -16.8335 125.555 -16.8335 548.424 21.9974 128.647 32.2969 -1165.42 GPRESSAVG: 172800 532.393 -24.0823 118.866 -20.6659 535.109 26.0376 140.627 25.0134 -1159.76 ENERGY: 172800 6477.5331 12245.1884 5055.9851 235.9439 -113429.2637 1073.6354 1.2125 0.0000 35292.2783 -53047.4869 309.2090 -88339.7651 -52852.3779 308.5841 -12585.6325 -377.1861 456878.1794 -29.5286 -30.7513 SMD 172900 -9.27637 -13.8699 4.96101 0 0 -455.787 PRESSURE: 172900 -11450.9 -90.1147 -49.0341 -90.1147 -11624.5 224.248 -57.34 233.705 -13462.7 GPRESSURE: 172900 712.864 -140.393 -32.1703 -109.477 616.968 49.2701 -35.2421 56.924 -1371.79 PRESSAVG: 172900 504.15 -19.7891 131.614 -19.7891 615.29 92.0586 126.333 96.7325 -1097.41 GPRESSAVG: 172900 498.788 -19.9527 127.028 -17.5922 621.93 95.6033 119.208 104.922 -1101.24 ENERGY: 172900 6463.6921 12363.1021 5052.2490 237.5656 -113588.5432 1193.4006 2.5238 0.0000 35151.7906 -53124.2195 307.9781 -88276.0101 -52934.3359 309.2676 -12179.3810 -13.9866 455551.4169 7.3449 6.4944 SMD 173000 -9.85409 -13.8225 4.72448 0 0 -373.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 173000 -11453.6 240.858 -179.181 240.858 -11523.3 431.905 -188.316 443.505 -13403 GPRESSURE: 173000 569.206 124.291 -135.887 194.319 664.263 222.051 23.6475 116.119 -1502.15 PRESSAVG: 173000 493.328 24.0552 -34.0067 24.0552 685.646 100.038 -40.6981 111.732 -1107.03 GPRESSAVG: 173000 489.147 34.0908 -22.1982 27.3373 689.013 93.7393 -44.6099 110.577 -1102.3 TIMING: 173000 CPU: 3943.18, 0.0227754/step Wall: 3943.18, 0.0227754/step, 36.8645 hours remaining, 175.324219 MB of memory 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 6434.5248 12348.4015 4994.1373 256.7590 -113567.0178 1127.0559 2.4176 0.0000 35302.0901 -53101.6315 309.2950 -88403.7216 -52911.9450 309.4015 -12126.6514 -89.5587 455478.5948 23.9811 25.2857 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 -9.81097 -14.1195 4.57439 0 0 -322.172 PRESSURE: 173100 -11284.9 505.926 13.7283 505.926 -11188.7 378.038 9.38026 395.611 -13322.1 GPRESSURE: 173100 835.749 387.416 40.1838 386.404 1030.4 93.626 -32.5215 125.855 -1163.21 PRESSAVG: 173100 475.679 58.0964 29.9465 58.0964 776.521 49.9307 23.5814 64.5645 -1277.5 GPRESSAVG: 173100 476.739 48.1584 26.743 54.6235 782.351 59.1793 22.2948 58.7229 -1277.28 ENERGY: 173100 6435.6319 12283.1372 5019.4383 245.0682 -113430.2438 1189.7281 1.9165 0.0000 35136.9025 -53118.4211 307.8477 -88255.3237 -52927.9155 308.6397 -11931.8692 234.3137 456211.6526 -8.4337 -6.0617 SMD 173200 -9.32696 -14.1293 4.71315 0 0 -370.723 PRESSURE: 173200 -11537.7 238.518 71.7856 238.518 -10931.3 438.779 63.8276 451.362 -13747.1 GPRESSURE: 173200 748.716 170.686 102.076 197.174 1183.84 89.3045 51.4122 212.748 -1381.77 PRESSAVG: 173200 430.716 37.3814 72.5048 37.3814 731.538 127.027 66.5085 141.619 -1185.51 GPRESSAVG: 173200 433.86 43.4504 80.6132 25.6839 720.396 126.015 70.2233 141.095 -1184.33 ENERGY: 173200 6487.8838 12297.4378 4993.6863 234.7862 -113267.3572 1170.3773 2.4876 0.0000 34991.9820 -53088.7162 306.5780 -88080.6982 -52902.7813 308.8025 -12072.0575 183.5954 456230.7596 -7.7522 -10.0257 SMD 173300 -9.75226 -13.9837 4.31634 0 0 -233.22 PRESSURE: 173300 -12008.8 280.419 70.0796 280.419 -11894.8 -167.883 59.5979 -165.748 -13614.6 GPRESSURE: 173300 211.712 201.291 -138.075 292.759 343.587 -318.119 -174.71 -176.221 -1490.22 PRESSAVG: 173300 377.349 45.2986 103.675 45.2986 853.079 0.872466 94.1131 6.58308 -1179.8 GPRESSAVG: 173300 374.474 45.2778 88.2363 42.8964 855.116 1.8552 94.2846 15.2605 -1183.34 ENERGY: 173300 6538.5545 12260.9910 5068.9978 219.7674 -113583.9343 1340.9481 2.3685 0.0000 35100.0847 -53052.2224 307.5251 -88152.3071 -52871.8728 308.6282 -12506.0571 -311.6392 455901.3604 16.8771 15.4177 SMD 173400 -10.5438 -13.8398 4.49064 0 0 -294.118 PRESSURE: 173400 -11245 75.9516 185.087 75.9516 -11602 -6.34303 172.462 3.47659 -12764.5 GPRESSURE: 173400 855.795 186.522 126.115 197.882 889.961 129.493 -72.8725 165.398 -894.46 PRESSAVG: 173400 505.88 57.515 29.2835 57.515 623.121 62.2704 15.3617 69.2827 -1191.63 GPRESSAVG: 173400 502.801 50.4492 33.302 73.1367 622.344 53.9669 10.9726 70.5185 -1187.91 ENERGY: 173400 6486.1765 12297.8911 5062.9749 239.9421 -113653.6989 1282.7794 1.7160 0.0000 35295.8472 -52986.3718 309.2403 -88282.2189 -52811.0847 309.2678 -11870.5144 283.7653 454912.2602 -20.8767 -20.9216 SMD 173500 -10.6575 -13.9926 4.62061 0 0 -339.618 PRESSURE: 173500 -12251.4 -542.816 -68.6063 -542.816 -11858.1 -326.603 -74.0167 -307.134 -13250.6 GPRESSURE: 173500 261.241 -422.659 -104.869 -474.473 414.817 -130.333 -167.358 -178.566 -1169.13 PRESSAVG: 173500 431.387 -53.8298 72.8957 -53.8298 716.705 43.4609 63.2919 56.6105 -1045.13 GPRESSAVG: 173500 442.324 -52.9602 81.8656 -50.0294 715.794 50.772 56.419 48.6599 -1048.51 ENERGY: 173500 6519.3404 12299.6945 5039.2965 254.5264 -113634.5520 1266.3492 3.2631 0.0000 35257.5443 -52994.5376 308.9047 -88252.0819 -52814.3127 309.9817 -12453.3437 -164.3587 455453.5470 34.3207 36.5360 SMD 173600 -10.2791 -14.4523 4.95459 0 0 -455.989 PRESSURE: 173600 -11830.3 181.75 -66.4021 181.75 -11759.4 216.813 -76.9821 230.217 -12857.8 GPRESSURE: 173600 620.613 293.803 -211.584 200.107 677.205 256.438 -84.4498 492.773 -752.749 PRESSAVG: 173600 408.884 54.9959 17.8907 54.9959 563.636 16.6675 10.768 34.0076 -1015.37 GPRESSAVG: 173600 414.514 65.8198 7.55943 37.6045 562.558 9.3857 15.3044 41.448 -1013.72 ENERGY: 173600 6505.0732 12295.8287 5028.7599 245.3802 -113563.7003 1265.7898 1.4915 0.0000 35166.7280 -53054.6489 308.1090 -88221.3769 -52867.5583 310.2118 -12149.1487 181.6897 455060.0161 -14.2823 -12.2156 SMD 173700 -10.0149 -14.6164 4.55851 0 0 -318.739 PRESSURE: 173700 -12133 -294.828 -108.638 -294.828 -11623.4 310.76 -119.756 317.037 -13087.7 GPRESSURE: 173700 248.449 -107.555 -299.805 -100.045 566.7 284.815 -207.365 284.354 -1107.54 PRESSAVG: 173700 562.334 27.2954 -1.51429 27.2954 571.627 85.5348 -12.6736 91.0495 -1096.46 GPRESSAVG: 173700 557.974 22.5828 2.3629 34.5731 571.085 84.3983 -19.72 88.3519 -1097.31 ENERGY: 173700 6529.6267 12336.9957 5008.6748 242.8023 -113766.4361 1312.6226 1.0585 0.0000 35285.9352 -53048.7203 309.1534 -88334.6555 -52865.2536 309.1742 -12281.3811 -97.4624 455214.2597 12.5012 10.5814 SMD 173800 -9.97114 -14.2927 4.38579 0 0 -259.083 PRESSURE: 173800 -11287.7 106.995 -13.1224 106.995 -11194.6 88.4 -12.2962 95.4339 -13340.8 GPRESSURE: 173800 916.963 195.587 0.807954 147.94 671.719 22.1356 95.4004 -99.0161 -1258.97 PRESSAVG: 173800 554.501 49.8917 30.0562 49.8917 681.816 28.9437 25.6813 36.9888 -1186.13 GPRESSAVG: 173800 555.836 50.3554 35.9942 47.3371 683.15 31.1631 38.484 39.5589 -1180.65 ENERGY: 173800 6474.2049 12231.1360 5021.3646 262.7547 -113440.7675 1201.8139 0.9078 0.0000 35184.6791 -53063.9065 308.2663 -88248.5856 -52883.2350 308.9895 -11941.0391 109.9034 456466.6867 16.7302 19.4441 SMD 173900 -9.94258 -14.1805 4.5915 0 0 -330.892 PRESSURE: 173900 -11992.3 92.3244 113.853 92.3244 -11732.6 39.8271 112.172 55.6642 -13132.7 GPRESSURE: 173900 607.003 217.633 90.4199 -18.5487 490.614 -40.3322 398.447 28.7478 -999.215 PRESSAVG: 173900 536.825 20.9008 42.6165 20.9008 621.089 -33.4688 42.4183 -21.6422 -1140.79 GPRESSAVG: 173900 540.459 7.14779 54.0425 28.1607 627.258 -19.076 40.6219 -35.4779 -1149.13 ENERGY: 173900 6458.0027 12312.4511 5046.6868 249.2150 -113682.5728 1242.3902 2.7940 0.0000 35298.1687 -53072.8643 309.2606 -88371.0330 -52880.3423 309.3526 -12285.8466 32.8003 455455.3955 5.7077 6.1958 SMD 174000 -10.1412 -14.1092 4.62616 0 0 -343.283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 174000 -12350.4 -96.99 386.641 -96.99 -12168.7 -60.8838 383.935 -49.1974 -13577.8 GPRESSURE: 174000 248.409 -228.855 389.616 -167.643 312.434 -40.6404 442.008 56.9669 -1449.64 PRESSAVG: 174000 580.348 67.0786 139.707 67.0786 577.239 0.0692055 135.71 11.5487 -1154.55 GPRESSAVG: 174000 578.786 69.6053 125.62 60.6268 575.961 -4.77211 128.695 14.6775 -1157.42 TIMING: 174000 CPU: 3965.96, 0.0227741/step Wall: 3965.96, 0.0227741/step, 36.8561 hours remaining, 175.324219 MB of memory 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 6553.9018 12178.5956 5056.6264 240.4690 -113695.4808 1135.2055 2.2678 0.0000 35372.3877 -53156.0270 309.9109 -88528.4147 -52974.6245 310.4997 -12698.9416 -296.2654 455747.6527 1.0134 -0.8893 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 -9.78772 -14.2893 4.62355 0 0 -342.724 PRESSURE: 174100 -11829.3 -57.0149 -1.34559 -57.0149 -12014.6 -42.8636 1.26247 -38.7257 -13381.3 GPRESSURE: 174100 523.068 -85.6572 158.49 -247.449 75.7896 -106.864 -12.7395 54.0723 -1439.9 PRESSAVG: 174100 540.149 19.4875 81.4312 19.4875 617.575 -11.1753 79.6777 -2.75432 -1113.69 GPRESSAVG: 174100 532.848 27.7009 71.9662 17.4244 612.361 -17.2307 95.5147 7.79881 -1113.3 ENERGY: 174100 6410.6829 12354.0946 5065.5287 252.1337 -113742.6689 1129.0233 2.4505 0.0000 35398.4038 -53130.3513 310.1388 -88528.7551 -52949.3352 310.3174 -12408.3911 -280.3466 456388.2989 14.6793 10.6360 SMD 174200 -9.88241 -14.7956 4.41586 0 0 -270.918 PRESSURE: 174200 -11481.7 -76.2245 -260.186 -76.2245 -11455.3 -57.7103 -255.998 -57.6217 -13496.7 GPRESSURE: 174200 819.987 -132.495 -96.3375 -226.478 827.003 -57.8609 -20.3563 20.4746 -1218.58 PRESSAVG: 174200 500.751 -102.738 14.3983 -102.738 674.59 -56.9904 15.6439 -56.6443 -1128.44 GPRESSAVG: 174200 505.499 -101.133 26.5301 -104.014 677.67 -55.3583 3.07197 -63.3517 -1126.22 ENERGY: 174200 6418.6786 12238.5258 5048.9308 242.5108 -113715.3327 1446.7362 1.9457 0.0000 35144.7735 -53173.2312 307.9166 -88318.0047 -52986.5735 310.3586 -12144.5755 142.8044 455694.1336 15.6326 18.9830 SMD 174300 -10.0721 -15.1995 4.75151 0 0 -387.868 PRESSURE: 174300 -11428.1 270.025 474.022 270.025 -12215.7 -23.4792 484.561 -30.5223 -13544.4 GPRESSURE: 174300 830.54 -10.5259 245.833 96.6943 164.298 -116.045 277.157 -148.556 -1245.43 PRESSAVG: 174300 515.938 -74.5625 83.9904 -74.5625 585.213 -70.9564 90.6824 -72.9058 -1134.64 GPRESSAVG: 174300 509.98 -75.2176 79.9711 -69.8714 584.645 -62.0009 92.0648 -72.8161 -1127.66 ENERGY: 174300 6445.2334 12244.9456 5036.4968 246.1429 -113902.9104 1385.9461 3.0746 0.0000 35403.2885 -53137.7826 310.1816 -88541.0711 -52950.0328 309.5546 -12396.0723 -83.5294 455828.4218 -11.1630 -11.0110 SMD 174400 -9.82907 -14.5755 4.55945 0 0 -321.497 PRESSURE: 174400 -11511.6 -74.7131 538.641 -74.7131 -12024.4 -163.722 546.911 -173.931 -13419.2 GPRESSURE: 174400 659.516 -226.875 332.361 -195.447 334.039 -30.8381 308.634 -70.9087 -1192.96 PRESSAVG: 174400 525.986 -2.3577 239.243 -2.3577 602.721 18.3632 245.78 7.52482 -1142.29 GPRESSAVG: 174400 532.964 -12.2471 243.761 12.3258 601.284 17.4961 251.296 15.1446 -1151.54 ENERGY: 174400 6339.6512 12309.3381 5076.0970 254.0250 -113820.1185 1186.1800 2.6335 0.0000 35401.3968 -53250.7969 310.1650 -88652.1936 -53054.5867 310.0690 -12318.4025 -66.4682 456439.3274 -4.5285 -5.7640 SMD 174500 -9.65612 -14.6278 4.2726 0 0 -222.195 PRESSURE: 174500 -11798 106.775 169.646 106.775 -12136 -275.895 175.513 -268.432 -13727.8 GPRESSURE: 174500 798.593 217.082 177.753 206.725 394.168 -23.9739 69.7491 -13.321 -1242.72 PRESSAVG: 174500 606.701 34.3249 192.093 34.3249 408.999 -33.4707 199.235 -36.5327 -1078.46 GPRESSAVG: 174500 603.361 47.4342 193.836 20.0174 409.806 -31.7777 201.213 -52.6914 -1072.89 ENERGY: 174500 6528.2404 12299.7546 5087.4087 241.5137 -113873.3677 1215.9950 2.9836 0.0000 35301.2356 -53196.2361 309.2875 -88497.4716 -53012.8824 309.5459 -12553.9643 -16.6542 455977.0893 -20.9197 -19.9092 SMD 174600 -9.82036 -14.4181 4.81219 0 0 -409.991 PRESSURE: 174600 -11777.6 -51.6186 262.901 -51.6186 -11570.9 229.125 261.229 241.508 -12938.5 GPRESSURE: 174600 895.68 90.339 -10.6272 -23.9397 947.218 227.565 297.965 170.94 -698.812 PRESSAVG: 174600 578.853 94.1224 130.956 94.1224 517.8 44.6663 135.107 54.659 -1082.42 GPRESSAVG: 174600 577.22 94.0802 127.301 101.292 512.626 42.8467 133.4 58.3617 -1087.64 ENERGY: 174600 6550.8160 12276.7723 5056.8617 242.2940 -114002.3835 1531.9916 2.7360 0.0000 35163.0111 -53177.9008 308.0764 -88340.9119 -52994.0117 309.6817 -12095.6627 381.3622 454466.8669 4.7441 0.7366 SMD 174700 -9.97154 -14.2419 4.95772 0 0 -460.896 PRESSURE: 174700 -11351.7 107.114 221.57 107.114 -11572.5 -443.188 222.245 -432.605 -12927.7 GPRESSURE: 174700 776.041 180.73 164.491 167.897 852.617 -368.776 177.34 -291.772 -856.768 PRESSAVG: 174700 532.936 47.2801 83.6871 47.2801 550.039 -69.1132 81.1103 -57.8837 -1122.65 GPRESSAVG: 174700 529.449 47.9764 84.2123 38.5639 552.711 -75.5422 70.4289 -45.3145 -1125.26 ENERGY: 174700 6436.7618 12266.6448 5082.1798 258.7607 -113934.4013 1553.4553 3.9473 0.0000 35214.6165 -53118.0351 308.5286 -88332.6516 -52935.4977 309.7772 -11950.6668 257.2965 454524.4537 -13.2261 -14.3657 SMD 174800 -9.65743 -14.4096 4.49043 0 0 -298.909 PRESSURE: 174800 -11617 -34.7031 -138.646 -34.7031 -11580.1 -250.018 -131.289 -243.948 -13057.7 GPRESSURE: 174800 457.242 -68.9752 78.1834 203.322 647.597 -207.108 52.7192 -203.593 -1212.31 PRESSAVG: 174800 674.264 89.1172 133.553 89.1172 497.176 9.02489 139.107 17.8793 -1218.22 GPRESSAVG: 174800 676.605 89.0143 128.755 91.9321 501.263 5.89559 147.02 6.64607 -1213.64 ENERGY: 174800 6444.5362 12220.7746 5057.5852 270.8672 -113740.6270 1139.4623 2.6321 0.0000 35453.4249 -53151.3445 310.6209 -88604.7694 -52961.7271 309.2396 -12084.9325 -35.8225 454912.1274 -15.5920 -11.9246 SMD 174900 -9.13402 -13.9381 4.34396 0 0 -248.373 PRESSURE: 174900 -11584.4 1.57098 136.942 1.57098 -11666.4 183.426 146.974 198.267 -13371.7 GPRESSURE: 174900 522.178 16.7236 235.335 -94.6491 449.611 -71.4633 181.351 101.124 -1514.1 PRESSAVG: 174900 634.589 4.90624 216.763 4.90624 462.348 -9.65547 224.139 2.53547 -1104.08 GPRESSAVG: 174900 636.487 4.16655 218.671 12.9966 452.776 -2.75179 225.648 -0.0125522 -1095.98 ENERGY: 174900 6461.4490 12179.8617 5038.1263 254.2152 -113733.8459 1290.4589 3.9980 0.0000 35310.5724 -53195.1644 309.3693 -88505.7368 -53007.2149 309.4271 -12207.4961 -180.7691 455691.5148 -2.3816 -2.2397 SMD 175000 -8.9654 -13.6722 4.71733 0 0 -378.427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 175000 -11902.7 -251.883 72.1399 -251.883 -12246.4 124.427 75.8346 130.925 -13157.1 GPRESSURE: 175000 406.441 -122.794 92.6516 -231.253 147.434 75.5406 97.4996 33.6691 -1190.7 PRESSAVG: 175000 748.808 -26.8234 117.938 -26.8234 426.173 31.41 123.316 41.2732 -1158.56 GPRESSAVG: 175000 752.475 -26.5591 110.268 -27.8855 430.698 28.9653 120.929 46.7385 -1161.88 TIMING: 175000 CPU: 3988.72, 0.022767/step Wall: 3988.72, 0.022767/step, 36.8383 hours remaining, 175.324219 MB of memory 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 6332.7196 12163.2388 5167.3985 245.1800 -113622.2169 1130.7822 2.0717 0.0000 35342.5096 -53238.3167 309.6491 -88580.8262 -53046.7583 309.3231 -12435.4152 -212.2766 454735.6018 5.4728 7.0969 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 -8.9076 -13.9033 4.90328 0 0 -443.372 PRESSURE: 175100 -12018.2 -92.3487 325.738 -92.3487 -11798.9 107.814 319.459 111.145 -12873.2 GPRESSURE: 175100 570.046 188.152 124.54 83.216 805.09 -14.2811 210.078 217.905 -661.948 PRESSAVG: 175100 658.357 -103.985 81.5892 -103.985 523.64 -22.7184 80.216 -19.4538 -1109.14 GPRESSAVG: 175100 658.65 -113.181 84.804 -97.3776 522.45 -25.8671 72.7038 -17.9983 -1109.59 ENERGY: 175100 6382.7383 12198.4494 5069.7148 244.5811 -113802.0186 1380.8874 3.5979 0.0000 35248.6349 -53273.4148 308.8266 -88522.0497 -53085.9836 308.6628 -12230.0941 237.7297 454471.3189 24.2850 23.8350 SMD 175200 -9.32372 -14.1485 4.54739 0 0 -320.088 PRESSURE: 175200 -11612.7 -116.863 273.117 -116.863 -11575.3 -58.2093 275.447 -49.2295 -12743.2 GPRESSURE: 175200 963.194 94.2491 246.995 94.7868 860.346 -260.795 89.6572 -134.709 -512.362 PRESSAVG: 175200 718.1 -53.3487 72.2175 -53.3487 350.55 -48.948 69.3848 -39.8363 -1095.29 GPRESSAVG: 175200 707.201 -32.8522 78.5029 -65.9273 357.838 -38.943 86.2209 -44.1436 -1096.68 ENERGY: 175200 6420.4807 12226.5057 5127.0422 256.9166 -114045.9202 1466.3771 3.8373 0.0000 35238.0723 -53306.6884 308.7341 -88544.7607 -53121.8187 308.8844 -11977.0612 437.0594 454647.5225 -8.8792 -10.5455 SMD 175300 -9.60622 -14.3667 4.5217 0 0 -311.508 PRESSURE: 175300 -11375.7 -122.753 67.3444 -122.753 -11927.1 5.63948 65.1943 7.79213 -13279.5 GPRESSURE: 175300 563.557 -61.0195 -62.5968 -69.6259 254.124 -79.498 -144.529 38.3605 -1218.9 PRESSAVG: 175300 744.665 -69.5661 117.796 -69.5661 457.248 -25.4987 119.163 -19.0919 -1136.58 GPRESSAVG: 175300 740.501 -92.321 119.862 -55.8605 452.169 -33.0176 103.614 -6.56879 -1136.57 ENERGY: 175300 6508.9065 12047.1290 5046.6126 260.9421 -113726.9775 1465.9744 3.7585 0.0000 35054.0567 -53339.5977 307.1218 -88393.6544 -53153.7027 308.5878 -12194.1290 -133.7406 456146.2921 21.7781 18.7016 SMD 175400 -10.2286 -14.4118 4.58395 0 0 -333.483 PRESSURE: 175400 -11666.8 -192.617 409.112 -192.617 -11866.1 -362.253 407.881 -353.427 -13006.9 GPRESSURE: 175400 704.96 -19.6092 319.281 -90.3726 507.15 -327.052 178.201 -290.139 -842.18 PRESSAVG: 175400 642.33 40.4224 20.5037 40.4224 521.87 -51.0242 19.0188 -46.022 -1120.77 GPRESSAVG: 175400 652.999 48.1191 17.1652 36.1418 526.888 -45.4275 27.0398 -54.0523 -1120.07 ENERGY: 175400 6399.4564 12066.0612 5050.7205 236.0643 -113771.1822 1415.9226 1.5150 0.0000 35169.9346 -53431.5075 308.1371 -88601.4422 -53244.0825 308.1561 -12179.9300 123.3098 455190.3726 14.4762 19.9388 SMD 175500 -10.8167 -14.7189 4.75084 0 0 -391.807 PRESSURE: 175500 -10608.2 527.926 91.7584 527.926 -11630.3 -183.161 86.6917 -160.893 -12923 GPRESSURE: 175500 1460.7 212.162 79.4026 484.416 791.291 -250.211 -35.4499 -244.807 -543.143 PRESSAVG: 175500 618.082 -16.6974 95.3075 -16.6974 443.997 -48.4994 93.4325 -29.6003 -1097.86 GPRESSAVG: 175500 611.568 -7.77098 94.8454 -19.87 447.053 -50.9889 89.9975 -30.9339 -1093.35 ENERGY: 175500 6335.2227 12101.7119 5049.1780 254.9521 -114014.2862 1466.9110 2.1178 0.0000 35344.4661 -53459.7266 309.6662 -88804.1927 -53268.0259 308.2712 -11720.5082 569.6164 455191.0721 -11.9274 -11.5773 SMD 175600 -10.3884 -14.7964 4.19327 0 0 -198.455 PRESSURE: 175600 -11748.3 -85.7031 98.1554 -85.7031 -12228.1 -298.222 93.4498 -273.328 -13255.9 GPRESSURE: 175600 253.917 -48.3673 126.978 -196.053 -299.019 -192.048 102.976 -72.1588 -1372.98 PRESSAVG: 175600 696.76 -58.3592 68.7812 -58.3592 369.297 -25.9847 66.8134 -1.67336 -938.054 GPRESSAVG: 175600 696.266 -70.6567 70.531 -61.9724 367.09 -25.213 70.4367 2.03566 -948.56 ENERGY: 175600 6481.1754 12240.2104 5033.5017 252.4237 -113466.7573 1031.3086 2.2324 0.0000 35125.2600 -53300.6451 307.7457 -88425.9051 -53114.2783 308.2415 -12410.7856 -472.6926 455455.5965 42.6678 38.2653 SMD 175700 -10.0935 -14.2503 4.65885 0 0 -360.544 PRESSURE: 175700 -11818.1 -357.907 242.432 -357.907 -11601.3 -388.912 244.492 -369.283 -13159.6 GPRESSURE: 175700 305.089 168.9 183.245 -116.476 364.51 -368.786 115.217 -23.633 -1061.52 PRESSAVG: 175700 674.01 -82.9191 117.602 -82.9191 416.609 -31.0705 116.855 -9.15261 -1201.64 GPRESSAVG: 175700 679.147 -65.6398 112.024 -83.7432 416.558 -37.8778 108.318 0.0213615 -1196.19 ENERGY: 175700 6452.9976 12199.1622 5023.3105 254.6963 -113604.3003 1152.9534 1.6972 0.0000 35126.4531 -53393.0299 307.7561 -88519.4830 -53206.1569 308.2614 -12193.0065 -130.6396 455696.9383 -37.0052 -33.4945 SMD 175800 -10.506 -14.0974 4.43623 0 0 -283.553 PRESSURE: 175800 -11346.7 -285.93 159.714 -285.93 -11706 -83.521 160.121 -68.3906 -13525.2 GPRESSURE: 175800 612.73 -211.785 10.3332 -251.289 723.938 93.4083 11.3394 29.5032 -1327.6 PRESSAVG: 175800 654.223 -116.916 134.489 -116.916 552.542 -109.095 135.196 -92.4964 -1167.13 GPRESSAVG: 175800 660.798 -119.794 133.194 -118.758 544.406 -105.622 146.967 -106.074 -1161 ENERGY: 175800 6364.0064 12277.2326 5054.7336 233.5201 -113668.6048 1276.7847 1.7523 0.0000 35193.9322 -53266.6429 308.3473 -88460.5751 -53085.7905 308.7541 -12192.6137 3.0229 454985.9278 13.2116 14.7339 SMD 175900 -9.78712 -14.6516 4.58812 0 0 -336.668 PRESSURE: 175900 -11139.4 -12.36 229.937 -12.36 -12294.5 -235.874 228.551 -215.179 -13521.4 GPRESSURE: 175900 903.792 -128.923 148.188 71.8274 314.163 -58.6487 117.338 -42.5561 -1176.8 PRESSAVG: 175900 654.75 -134.169 83.0825 -134.169 535.635 -60.8576 83.3728 -44.0478 -1214.77 GPRESSAVG: 175900 648.785 -141.643 83.8927 -132.215 543.43 -50.6112 77.0404 -37.161 -1220.67 ENERGY: 175900 6403.1854 12258.5870 5068.4936 245.6775 -113458.1486 1286.7535 2.6218 0.0000 34928.1794 -53264.6504 306.0190 -88192.8298 -53079.9599 308.6398 -12318.4372 13.7200 456032.7262 -8.1275 -9.4839 SMD 176000 -9.95593 -14.2687 5.03462 0 0 -492.125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 176000 -11138.3 8.03457 -53.9621 8.03457 -12696.6 459.611 -53.6702 478.25 -13199.1 GPRESSURE: 176000 967.286 -26.8355 -130.121 -90.0407 199.029 244.647 -159.486 369.131 -817.675 PRESSAVG: 176000 764.915 -31.2641 32.1109 -31.2641 457.31 40.606 33.4239 60.7537 -1221.59 GPRESSAVG: 176000 774.544 -35.6725 32.7403 -23.9652 458.81 27.4277 38.3317 67.4749 -1223.11 TIMING: 176000 CPU: 4011.5, 0.0227722/step Wall: 4011.5, 0.0227722/step, 36.8403 hours remaining, 175.324219 MB of memory 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 6486.8345 12405.9122 5057.2334 233.1276 -113779.7628 1357.2737 1.9496 0.0000 34929.6251 -53307.8067 306.0317 -88237.4318 -53132.8144 308.8917 -12344.6746 116.2135 455891.7001 0.2109 3.4148 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 -10.0329 -14.3119 5.26074 0 0 -571.027 PRESSURE: 176100 -10686.7 169.72 224.785 169.72 -12168.8 143.682 216.929 171.727 -13206.1 GPRESSURE: 176100 1046.19 -72.1703 12.6281 41.4368 254.103 150.759 228.344 -26.2208 -950.424 PRESSAVG: 176100 773.095 -5.08047 102.921 -5.08047 450.985 104.326 99.8986 128.449 -1152.15 GPRESSAVG: 176100 769.769 -5.1822 105.559 -14.2209 445.664 103.052 89.3063 121.184 -1157.63 ENERGY: 176100 6554.3121 12182.5229 5090.4741 250.2692 -113748.5668 1335.6911 2.1742 0.0000 35018.0331 -53315.0901 306.8062 -88333.1233 -53136.7791 308.7188 -12020.5625 116.6227 454464.6225 23.9758 19.2685 SMD 176200 -10.0441 -14.0363 4.50307 0 0 -308.165 PRESSURE: 176200 -11624.2 164.082 14.9554 164.082 -12044 431.598 9.77069 451.313 -13501.4 GPRESSURE: 176200 419.112 -130.097 -25.0586 -224.45 289.62 303.621 -107.848 298.793 -1428.02 PRESSAVG: 176200 806.093 14.0567 36.7486 14.0567 469.853 115.149 30.456 138.811 -1257.5 GPRESSAVG: 176200 803.832 10.9668 28.1981 21.7398 469.962 116.246 43.678 132.4 -1254.14 ENERGY: 176200 6433.4390 12177.3852 5002.7148 240.0546 -113605.8435 1138.8831 1.2233 0.0000 35306.4363 -53305.7074 309.3330 -88612.1437 -53115.2873 309.0219 -12389.8509 -239.7612 455214.7410 6.1497 6.5520 LDB: ============= START OF LOAD BALANCING ============== 4024.77 LDB: ============== END OF LOAD BALANCING =============== 4024.77 SMD 176300 -10.0297 -14.1887 4.42979 0 0 -283.053 PRESSURE: 176300 -11182.7 480.273 245.115 480.273 -11971 95.3769 240.516 114.661 -13469.5 GPRESSURE: 176300 656.062 456.817 129.303 320.828 407.423 -115.77 42.1214 166.999 -1458.66 PRESSAVG: 176300 854.955 -13.8228 148.883 -13.8228 387.89 100.215 145.359 118.932 -1163.52 GPRESSAVG: 176300 856.368 -3.05242 166.06 -22.6886 387.715 102.284 138.577 123.081 -1159.82 ENERGY: 176300 6460.5138 12210.8319 5037.9875 241.2577 -113275.0437 935.4275 0.9572 0.0000 34957.5364 -53430.5317 306.2762 -88388.0681 -53243.6726 307.6487 -12207.7343 -131.7240 456448.3628 26.4403 28.0876 LDB: ============= START OF LOAD BALANCING ============== 4027.05 LDB: TIME 4027.05 LOAD: AVG 1.55579 MAX 1.59752 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27825 LDB: TIME 4027.05 LOAD: AVG 1.55579 MAX 1.59752 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27825 LDB: ============== END OF LOAD BALANCING =============== 4027.05 SMD 176400 -10.1919 -14.4494 4.99327 0 0 -479.15 PRESSURE: 176400 -11474.1 -138.994 -54.846 -138.994 -11871.9 465.976 -58.951 488.708 -13707.7 GPRESSURE: 176400 575.634 -67.1689 -124.956 -79.2982 294.429 259.824 -188.388 413.196 -1642.56 PRESSAVG: 176400 843.732 -30.6886 87.1406 -30.6886 439.493 93.9534 83.7152 113.73 -1142.98 GPRESSAVG: 176400 849.775 -23.8988 83.4796 -37.5248 436.52 90.2439 82.3079 120.195 -1147.3 ENERGY: 176400 6421.9499 12328.4765 5027.4913 238.7524 -113700.8715 1252.1217 0.7009 0.0000 35108.7134 -53322.6655 307.6007 -88431.3789 -53136.1356 308.8167 -12351.2528 -257.4989 456111.4461 46.7467 46.3332 SMD 176500 -10.0818 -14.3645 4.64698 0 0 -359.2 PRESSURE: 176500 -11256.5 -595.548 -31.1215 -595.548 -11743.1 343.387 -32.7814 369.996 -12828.1 GPRESSURE: 176500 892.962 -208.545 -17.3386 -317.531 661.625 228.069 -77.4787 360.26 -783.705 PRESSAVG: 176500 718.551 -61.1354 -32.4098 -61.1354 443.668 84.2144 -35.0345 107.504 -1280.01 GPRESSAVG: 176500 719.933 -68.0472 -26.6208 -53.2679 447.377 89.0977 -31.178 94.3401 -1275.02 ENERGY: 176500 6444.0894 12229.9529 5018.1744 241.9662 -113659.4245 1383.8703 1.0679 0.0000 35088.9888 -53251.3147 307.4279 -88340.3034 -53064.9322 308.9747 -11942.5637 256.9606 455490.2095 -39.2646 -35.9031 SMD 176600 -10.0691 -14.1698 4.52581 0 0 -317.452 PRESSURE: 176600 -11882 -288.959 100.492 -288.959 -11715.8 565.166 100.354 593.312 -13243.6 GPRESSURE: 176600 791.306 -27.6408 225.232 -59.9508 495.983 387.294 34.6677 435.588 -1038.99 PRESSAVG: 176600 643.025 -26.5277 67.5955 -26.5277 429.38 133.675 67.1676 163.94 -1112.27 GPRESSAVG: 176600 636.516 -34.8525 52.9267 -21.6808 431.8 132.823 66.5389 167.083 -1109.44 ENERGY: 176600 6471.5077 12178.0921 5067.0349 253.2890 -113533.0145 1103.3623 2.1561 0.0000 35113.8907 -53343.6817 307.6461 -88457.5724 -53162.7800 307.4652 -12280.4760 82.7673 455387.7858 -13.2883 -13.7072 SMD 176700 -10.2084 -14.1535 4.54556 0 0 -324.661 PRESSURE: 176700 -12411.6 244.605 431.711 244.605 -12481.7 159.682 428.449 187.133 -13606.5 GPRESSURE: 176700 258.72 379.381 337.68 136.892 60.0924 163.976 5.96277 136.931 -1265.29 PRESSAVG: 176700 652.464 -89.7761 -20.5074 -89.7761 492.223 81.5666 -22.9205 111.034 -1095.09 GPRESSAVG: 176700 657.758 -87.0411 -20.9573 -96.9119 484.563 90.63 -23.0879 104.343 -1096.48 ENERGY: 176700 6449.8813 12197.8917 5047.7429 258.3300 -113715.8079 1171.4560 1.5216 0.0000 35247.5939 -53341.3906 308.8175 -88588.9845 -53158.4406 308.7214 -12833.2722 -315.4924 454221.6275 16.5321 15.2796 SMD 176800 -10.2093 -14.0948 4.16192 0 0 -191.736 PRESSURE: 176800 -11310.2 24.1571 26.2536 24.1571 -11507.7 -102.07 25.4594 -80.7974 -12527.8 GPRESSURE: 176800 1003.7 18.9517 27.7329 123.045 668.898 53.6796 -30.5002 194.036 -616.728 PRESSAVG: 176800 653.967 25.3164 13.798 25.3164 397.646 85.7803 13.3658 110.996 -985.289 GPRESSAVG: 176800 647.429 29.3693 15.9938 27.0637 399.573 87.6449 15.236 124.762 -989.931 ENERGY: 176800 6351.8960 12198.0924 5139.2512 254.0578 -113760.6174 1284.1668 1.1870 0.0000 35168.4188 -53363.5475 308.1238 -88531.9662 -53178.1140 308.7152 -11781.8796 351.9561 453834.8135 22.1081 19.0236 SMD 176900 -10.1178 -14.4699 4.37931 0 0 -267.602 PRESSURE: 176900 -11600 163.618 134.746 163.618 -12139.2 -387.994 141.378 -374.413 -13121.9 GPRESSURE: 176900 400.543 -91.4465 147.907 419.098 218.927 79.8156 118.171 -188.734 -1317.12 PRESSAVG: 176900 665.362 94.7381 94.3022 94.7381 300.551 -36.993 96.817 -18.0114 -997.959 GPRESSAVG: 176900 668.133 96.4 101.016 96.0916 303.553 -41.8591 99.2528 -27.5405 -1003.97 ENERGY: 176900 6440.7944 12184.6352 5021.8975 239.4170 -113380.1648 1050.9528 1.5067 0.0000 35093.4086 -53347.5526 307.4666 -88440.9612 -53173.0170 308.0299 -12287.0419 -232.5484 456116.8430 -10.6820 -10.7624 SMD 177000 -10.4968 -14.3334 4.73565 0 0 -391.74 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 177000 -11124 -129.944 4.68543 -129.944 -11893.9 -130.12 8.10617 -110.455 -13184.8 GPRESSURE: 177000 1105.51 91.5388 290.397 4.6648 578.694 169.249 45.3553 180.233 -1009.72 PRESSAVG: 177000 583.001 24.977 60.8312 24.977 428.242 50.8891 66.4485 68.4144 -993.643 GPRESSAVG: 177000 584.96 22.1478 65.035 30.4793 430.446 49.2503 67.4074 78.8078 -988.048 TIMING: 177000 CPU: 4034.41, 0.0229105/step Wall: 4034.41, 0.0229105/step, 37.0577 hours remaining, 175.324219 MB of memory 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 6382.5366 12128.7138 5047.0916 244.5724 -113621.6390 1451.0092 2.4020 0.0000 34980.9151 -53384.3984 306.4810 -88365.3135 -53201.2653 307.9858 -12067.5603 224.8300 455562.7741 5.8665 9.1197 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 -10.3296 -14.7077 4.89266 0 0 -446.631 PRESSURE: 177100 -11937.4 -99.0694 110.172 -99.0694 -12528.4 -199.15 113.288 -174.332 -13155.7 GPRESSURE: 177100 425.86 -69.0852 257.197 -59.259 208.047 -114.467 260.588 -148.961 -1182.46 PRESSAVG: 177100 742.109 -5.55751 196.177 -5.55751 352.698 -88.714 199.55 -64.4768 -1180.05 GPRESSAVG: 177100 739.987 -1.82656 189.028 -4.83158 355.848 -92.9339 190.938 -70.2805 -1175.44 ENERGY: 177100 6321.9998 12331.0736 5030.4343 249.5627 -113747.7972 1296.5139 2.1336 0.0000 35094.0695 -53422.0098 307.4724 -88516.0792 -53230.5450 307.4536 -12540.5109 -182.8509 455867.2481 -28.4153 -26.5357 SMD 177200 -10.0473 -14.6165 4.74992 0 0 -397.391 PRESSURE: 177200 -11047.7 -368.201 -86.841 -368.201 -12172.5 -376.779 -78.5827 -350.934 -13458.8 GPRESSURE: 177200 1216.79 -165.589 -73.6112 -228.278 313.16 -122.462 -62.3326 -248.571 -1311.24 PRESSAVG: 177200 767.159 -9.86182 118.974 -9.86182 351.565 -96.8168 124.47 -71.2638 -1093.79 GPRESSAVG: 177200 765.515 -14.1561 116.244 -12.7505 343.524 -97.2566 121.213 -77.2842 -1103.09 ENERGY: 177200 6248.4008 12227.0308 5033.5664 247.3866 -113796.6968 1373.9964 1.3380 0.0000 35296.1576 -53368.8202 309.2430 -88664.9777 -53172.4037 307.9494 -12226.3372 72.9039 455779.9661 8.3122 1.9840 SMD 177300 -10.2416 -14.3516 4.37675 0 0 -268.101 PRESSURE: 177300 -11576.4 -211.848 68.1358 -211.848 -11975.5 -22.8143 81.1347 -10.547 -13183.4 GPRESSURE: 177300 563.229 -61.9621 173.467 -194.358 511.905 -18.9728 70.7694 22.8151 -1153.45 PRESSAVG: 177300 581.533 -100.198 67.1656 -100.198 420.229 -111.037 78.6769 -91.2655 -996.059 GPRESSAVG: 177300 580.638 -101.818 60.5265 -109.16 428.291 -102.323 81.7003 -87.858 -993.762 ENERGY: 177300 6289.5567 12184.0795 5052.7810 277.3470 -113557.3395 1346.0598 1.1174 0.0000 35035.2103 -53371.1877 306.9567 -88406.3979 -53183.3603 308.0374 -12245.1320 -26.1070 457202.1433 1.9011 5.0557 SMD 177400 -10.1802 -14.343 4.56187 0 0 -332.759 PRESSURE: 177400 -11729.9 -268.14 75.5207 -268.14 -12099.1 -60.1701 85.1922 -53.9619 -13425.2 GPRESSURE: 177400 390.703 -358.409 37.9432 -57.809 376.523 1.43992 132.287 -1.73911 -1395.59 PRESSAVG: 177400 711.084 -222.868 82.8599 -222.868 507.06 -71.0399 92.5565 -61.8613 -1116.02 GPRESSAVG: 177400 712.144 -228.538 91.5434 -206.705 502.292 -82.9212 98.2717 -59.4192 -1108.44 ENERGY: 177400 6436.8438 12267.4542 5025.5869 267.4467 -113873.1919 1373.4145 0.8372 0.0000 35134.9440 -53366.6646 307.8305 -88501.6086 -53186.2975 308.1240 -12418.0747 -209.4549 455654.6964 34.0399 35.3316 SMD 177500 -10.0941 -15.0398 4.51497 0 0 -316.815 PRESSURE: 177500 -11168.7 130.853 98.3552 130.853 -12454.3 11.8388 103.758 21.8207 -12986 GPRESSURE: 177500 800.73 2.29707 -83.7223 99.562 382.498 -177.695 47.7531 -91.8205 -960.196 PRESSAVG: 177500 765.211 -7.20737 72.2842 -7.20737 412.38 -101.533 80.5139 -92.8399 -1178.53 GPRESSAVG: 177500 759.127 1.7744 72.565 -13.4679 422.995 -94.1376 78.7376 -114.204 -1182.08 ENERGY: 177500 6340.3295 12312.0388 5054.3106 247.3410 -113767.6126 1309.6156 0.6906 0.0000 35201.9236 -53301.3630 308.4174 -88503.2865 -53119.9866 309.0197 -12203.0172 74.3440 455463.1227 -0.3126 0.0143 SMD 177600 -10.3429 -15.1511 4.55128 0 0 -329.774 PRESSURE: 177600 -11583.9 -76.627 283.978 -76.627 -11412.6 -287.725 286.169 -272.565 -13274.2 GPRESSURE: 177600 618.631 -72.1928 28.9903 -73.8879 803.499 -430.786 123.892 -188.994 -956.437 PRESSAVG: 177600 745.797 -13.9112 143.04 -13.9112 384.854 -66.137 147.99 -55.532 -1104.79 GPRESSAVG: 177600 741.694 -3.3766 136.475 -16.2673 381.113 -66.1653 152.467 -32.2421 -1099.36 ENERGY: 177600 6314.2979 12291.6433 5018.9803 240.8309 -113954.4258 1432.7356 1.1628 0.0000 35342.8058 -53311.9692 309.6517 -88654.7751 -53120.8346 308.7367 -12090.2422 155.2310 455351.8910 8.6211 7.8144 SMD 177700 -10.6452 -15.2131 4.27746 0 0 -234.998 PRESSURE: 177700 -11035 206.153 -123.231 206.153 -11581.4 -107.76 -127.576 -95.139 -13330.1 GPRESSURE: 177700 905.76 303.155 -61.2108 69.0277 625.61 -54.871 -88.7665 -12.3632 -1069.6 PRESSAVG: 177700 719.625 66.4439 74.7771 66.4439 471.908 -101.806 74.0832 -86.817 -1167.54 GPRESSAVG: 177700 729.317 58.8664 75.5659 70.8703 468.707 -100.491 76.7329 -83.5053 -1170.87 ENERGY: 177700 6360.9642 12292.0491 5010.7148 243.3344 -113476.8105 1097.6246 0.9617 0.0000 35053.8346 -53417.3271 307.1199 -88471.1617 -53233.4260 307.9659 -11982.1445 153.9225 457379.0962 7.9973 9.0511 SMD 177800 -10.4327 -14.906 4.09333 0 0 -171.381 PRESSURE: 177800 -11686.9 -169.758 165.318 -169.758 -11779.8 291.473 154.784 313.861 -13369.3 GPRESSURE: 177800 717.75 -118.765 171.552 12.6995 564.648 319.188 9.26975 448.371 -1020.92 PRESSAVG: 177800 654.618 76.1999 130.844 76.1999 434.869 -57.3499 122.788 -36.8553 -1026.94 GPRESSAVG: 177800 657.466 65.7148 137.8 85.1677 430.093 -63.5783 108.372 -42.301 -1029.78 ENERGY: 177800 6333.8241 12268.7003 5016.2358 233.1824 -113861.7023 1435.2717 1.7432 0.0000 35049.6018 -53523.1429 307.0828 -88572.7448 -53334.6572 307.3548 -12278.6718 87.1606 456437.9689 20.8476 19.2608 SMD 177900 -10.5398 -14.9813 4.4271 0 0 -287.677 PRESSURE: 177900 -11140.6 -135.218 285.947 -135.218 -11661.7 -292.204 280.302 -273.31 -13399.1 GPRESSURE: 177900 933.045 72.8257 220.764 -125.567 739.27 -100.791 331.845 -113.61 -1180.63 PRESSAVG: 177900 693.017 121.977 117.894 121.977 370.756 -25.9009 109.456 -5.60285 -1098.49 GPRESSAVG: 177900 687.742 128.694 110.544 115.935 375.727 -29.8704 103.991 -0.567159 -1099.56 ENERGY: 177900 6342.4792 12141.3514 5037.9616 237.9392 -113489.3797 1276.1444 2.2626 0.0000 35004.0148 -53447.2265 306.6834 -88451.2412 -53260.3646 307.4484 -12067.1179 163.8943 456589.2470 -11.5718 -12.0311 SMD 178000 -10.3719 -15.027 4.44439 0 0 -294.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 178000 -11389.5 28.1821 139.123 28.1821 -12044.7 -257.84 131.812 -235.222 -13189.2 GPRESSURE: 178000 452.733 -79.4989 -115.366 15.2571 266.861 -335.704 -58.5103 -228.4 -1182.29 PRESSAVG: 178000 745.986 100.214 117.447 100.214 469.707 -59.7518 111.087 -38.7627 -1154.38 GPRESSAVG: 178000 744.88 104.813 117.219 101.422 476.142 -56.1156 124.992 -57.544 -1152.81 TIMING: 178000 CPU: 4057.26, 0.0228571/step Wall: 4057.26, 0.0228571/step, 36.965 hours remaining, 175.324219 MB of memory 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 6337.1540 12118.4915 5017.2114 230.2824 -113136.0988 1019.4878 2.9727 0.0000 35065.0994 -53345.3995 307.2186 -88410.4990 -53160.8588 307.8414 -12207.8107 -154.2333 457066.2770 20.4360 22.7369 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 -10.4957 -14.5817 4.37774 0 0 -271.227 PRESSURE: 178100 -11837.1 -77.9132 155.839 -77.9132 -11889.4 -302.702 156.381 -278.425 -13440.8 GPRESSURE: 178100 190.103 4.07266 111.586 -77.7769 411.619 -120.673 62.6756 -114.967 -1322.18 PRESSAVG: 178100 684.192 28.7617 76.9378 28.7617 451.648 -66.1395 72.693 -41.8102 -1191.46 GPRESSAVG: 178100 687.955 19.7038 85.4977 21.8059 443.276 -66.3334 74.5078 -25.7217 -1189.58 ENERGY: 178100 6359.0318 12300.8593 5064.7167 250.1538 -113409.6825 1101.0397 2.8953 0.0000 35007.2633 -53323.7227 306.7119 -88330.9860 -53140.5686 307.6509 -12389.0758 -240.1518 456149.8368 -18.5403 -19.4510 SMD 178200 -10.2468 -14.5375 4.42357 0 0 -287.494 PRESSURE: 178200 -11047.9 272.529 -203.686 272.529 -11681.6 -334.452 -204.483 -314.412 -12964.3 GPRESSURE: 178200 1186.1 206.88 -147.606 158.081 735.995 -185.757 10.7937 -197.457 -708.141 PRESSAVG: 178200 692.527 -22.1329 5.6026 -22.1329 538.923 -36.0965 3.86159 -14.2527 -1114.24 GPRESSAVG: 178200 690.682 -21.4018 -5.91722 -24.8377 552.165 -43.0513 11.1892 -8.11558 -1120 ENERGY: 178200 6329.9803 12294.2776 4952.1748 252.4008 -113690.0511 1334.8587 2.4224 0.0000 35174.3723 -53349.5643 308.1760 -88523.9365 -53169.0542 308.4171 -11897.9339 404.6524 455793.7886 39.0699 40.9486 SMD 178300 -9.50087 -14.3567 4.67311 0 0 -374.529 PRESSURE: 178300 -12141.5 -9.34737 109.288 -9.34737 -12565.1 -110.199 117.897 -88.5353 -13228 GPRESSURE: 178300 361.983 42.8413 245.471 -91.1178 -30.1376 -56.0832 205.416 144.396 -1156.88 PRESSAVG: 178300 733.178 5.03351 12.6076 5.03351 345.233 -85.5765 18.6579 -61.8625 -1155.61 GPRESSAVG: 178300 737.412 9.24084 21.2528 10.3178 340.26 -75.9017 16.0529 -73.0421 -1148.15 ENERGY: 178300 6407.8028 12148.9449 5015.8717 228.3995 -113439.9953 1086.8979 3.4529 0.0000 35160.6153 -53388.0103 308.0554 -88548.6256 -53204.3012 308.0173 -12644.8582 -275.0102 455919.3086 -25.7325 -23.4912 SMD 178400 -9.75575 -13.4117 4.61515 0 0 -354.741 PRESSURE: 178400 -11179.7 -172.04 131.45 -172.04 -12031.2 -339.684 127.071 -326.067 -12866.7 GPRESSURE: 178400 1182.88 -185.897 143.894 -330.145 472.494 -198.701 187.147 -143.082 -812.541 PRESSAVG: 178400 633.369 -60.5423 50.3845 -60.5423 519.479 -7.35087 51.6301 11.2633 -1040.13 GPRESSAVG: 178400 634.063 -62.6671 37.7514 -61.6208 515.209 -9.52791 40.6922 11.7479 -1043.38 ENERGY: 178400 6423.3486 12192.1128 5046.7492 233.4467 -113563.0092 1312.9052 2.2160 0.0000 34890.7118 -53461.5189 305.6907 -88352.2307 -53281.0590 307.4440 -12025.8972 280.9429 455531.2978 37.5717 35.2967 SMD 178500 -9.54191 -13.4576 4.56692 0 0 -338.336 PRESSURE: 178500 -11848.2 -91.303 -31.5788 -91.303 -11959.6 163.193 -29.2726 179.159 -13399.3 GPRESSURE: 178500 573.337 -182.873 58.4207 -104.638 346.282 159.193 -87.8319 184.765 -1198.71 PRESSAVG: 178500 628.574 -159.3 12.5781 -159.3 454.792 -20.3133 11.9539 -7.3469 -1079.53 GPRESSAVG: 178500 631.812 -169.454 20.9377 -155.152 452.218 -22.1537 11.1234 -6.14682 -1083.04 ENERGY: 178500 6384.6205 12194.4351 5024.3303 236.5137 -113781.4803 1292.5310 1.4550 0.0000 35169.9539 -53477.6406 308.1373 -88647.5945 -53293.0288 307.9695 -12402.3562 -93.0291 455632.6732 1.2787 0.3305 SMD 178600 -9.50254 -13.7485 4.17986 0 0 -204.221 PRESSURE: 178600 -11436.1 226.173 183.795 226.173 -11471.9 332.843 191.512 343.671 -13422.3 GPRESSURE: 178600 770.533 212.71 54.2643 282.357 906.495 46.5026 54.5923 221.299 -1111.91 PRESSAVG: 178600 676.964 19.0662 77.2284 19.0662 500.054 8.45205 85.0085 22.8523 -1170.37 GPRESSAVG: 178600 670.314 41.5157 72.5429 2.49555 497.785 13.1633 82.2617 17.0055 -1169.2 ENERGY: 178600 6376.1117 12126.2631 5083.1763 243.0878 -113766.4249 1376.7850 1.3233 0.0000 35048.1993 -53511.4783 307.0705 -88559.6777 -53332.9895 308.7054 -12110.0963 188.3738 454970.0046 2.2152 -0.3683 SMD 178700 -9.7542 -13.9186 4.33766 0 0 -259.384 PRESSURE: 178700 -11730.4 -62.4803 -23.6012 -62.4803 -11522.7 -17.9016 -21.6749 -1.67667 -13288.3 GPRESSURE: 178700 580.331 -187.497 3.01012 -145.323 542.964 -41.006 -41.8882 20.3433 -1297.41 PRESSAVG: 178700 650.062 -81.2104 60.8955 -81.2104 571.799 -10.7677 64.8774 2.77979 -1199.83 GPRESSAVG: 178700 647.323 -91.0708 70.8607 -71.8397 573.331 -21.3305 69.524 12.3518 -1196.15 ENERGY: 178700 6323.7325 12233.6945 5049.0503 245.2818 -113637.2734 1269.5396 2.4409 0.0000 35081.5893 -53431.9445 307.3631 -88513.5339 -53249.0537 307.9604 -12180.4509 -58.0368 455450.2923 7.3444 8.1692 SMD 178800 -9.94849 -14.2054 4.63568 0 0 -363.263 PRESSURE: 178800 -11581.4 182.2 315.118 182.2 -10948.4 107.611 321.269 124.858 -13425.6 GPRESSURE: 178800 689.28 -69.3357 232.819 -40.2622 1034.97 221.819 98.8302 175.044 -1154.8 PRESSAVG: 178800 639.145 -58.8437 116.525 -58.8437 604.133 41.6364 118.731 58.5517 -1250.61 GPRESSAVG: 178800 642.83 -71.9901 118.439 -50.419 605.045 49.1606 123.288 50.0533 -1251.43 ENERGY: 178800 6385.5334 12263.2471 5100.4303 250.7980 -113750.6840 1277.4585 2.6434 0.0000 35022.6216 -53447.9516 306.8464 -88470.5732 -53263.7661 308.0823 -11985.1365 189.8179 455915.5350 -2.4427 -1.1861 SMD 178900 -10.1636 -14.0588 4.47668 0 0 -308.374 PRESSURE: 178900 -10890 -4.01345 -139.674 -4.01345 -11279.5 -254.543 -125.284 -239.699 -13583.3 GPRESSURE: 178900 1093.07 140.384 -196.29 68.24 765.54 -56.8934 -83.9489 -58.6462 -1136.17 PRESSAVG: 178900 691.372 -27.0863 -7.28875 -27.0863 549.236 -70.2802 4.39904 -56.9513 -1212.06 GPRESSAVG: 178900 695.885 -20.8376 -13.3542 -30.8169 550.845 -75.6548 1.37956 -49.0437 -1216.9 ENERGY: 178900 6359.9716 12141.9271 5070.7742 246.4989 -113542.6743 1308.5058 3.0241 0.0000 34952.8058 -53459.1668 306.2347 -88411.9726 -53277.3256 307.3266 -11917.6313 240.8151 454972.2137 9.5167 9.9448 SMD 179000 -10.2712 -13.9113 4.42365 0 0 -290.301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 179000 -11618.1 -20.5348 -2.92474 -20.5348 -11645.5 -57.2113 0.859585 -46.7321 -13660.9 GPRESSURE: 179000 377.472 112.21 102.7 32.6135 681.879 -18.8857 21.4642 -186.558 -1374.99 PRESSAVG: 179000 645.58 -35.2631 54.5366 -35.2631 570.621 -29.5137 62.8624 -17.7259 -1269.74 GPRESSAVG: 179000 637.288 -29.0419 60.3512 -34.6889 569.474 -25.1842 65.5195 -21.4016 -1265.2 TIMING: 179000 CPU: 4080.14, 0.0228732/step Wall: 4080.14, 0.0228732/step, 36.9847 hours remaining, 175.324219 MB of memory 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 6317.6163 12180.8510 5089.0358 235.0904 -113538.1473 1070.3296 1.2373 0.0000 35124.9585 -53519.0285 307.7430 -88643.9870 -53329.7551 307.5576 -12308.1586 -105.2139 454874.3763 -17.8454 -19.4783 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 -10.1206 -13.9988 4.58775 0 0 -347.654 PRESSURE: 179100 -11545.6 94.7098 189.272 94.7098 -11797.6 -98.0469 203.184 -90.1816 -13943.1 GPRESSURE: 179100 514.796 -108.935 74.3047 -61.58 472.355 67.8075 131.503 68.1604 -1624.38 PRESSAVG: 179100 708.736 -26.0604 102.204 -26.0604 629.014 -35.8039 112.971 -25.5654 -1229.72 GPRESSAVG: 179100 713.64 -28.01 93.342 -22.4528 636.134 -41.0035 117.059 -30.9872 -1230.14 ENERGY: 179100 6361.1762 12054.5664 5123.0753 246.9480 -113430.6893 962.5726 1.0602 0.0000 35186.2585 -53495.0321 308.2801 -88681.2905 -53300.7484 307.7677 -12428.7714 -212.4109 455095.8595 36.0117 39.8786 SMD 179200 -10.2824 -14.4435 4.85535 0 0 -440.966 PRESSURE: 179200 -11515.9 -242.402 365.952 -242.402 -11873 -117.698 375.68 -103.12 -13510.3 GPRESSURE: 179200 672.086 -296.843 183.374 -288.106 289.929 -211.728 219.226 -37.1583 -1412.89 PRESSAVG: 179200 635.004 -48.8102 105.324 -48.8102 665.768 -0.344535 116.166 11.281 -1143.9 GPRESSAVG: 179200 635.578 -64.6612 109.1 -55.7747 658.197 -4.42999 111.906 16.0275 -1145.73 ENERGY: 179200 6295.9701 12211.5255 5115.8366 248.8399 -113379.3914 923.1906 1.8318 0.0000 35151.4870 -53430.7099 307.9755 -88582.1970 -53241.9721 308.1303 -12299.7615 -150.2928 454677.5074 52.2904 49.3501 SMD 179300 -10.2073 -14.3526 4.63253 0 0 -363.908 PRESSURE: 179300 -11707.7 -276.578 142.742 -276.578 -11678.8 142.329 154.846 150.877 -13237.2 GPRESSURE: 179300 654.184 -128.213 256.72 -77.933 559.126 130.179 292.081 114.436 -871.487 PRESSAVG: 179300 517.344 -61.5941 175.829 -61.5941 496.433 89.5748 187.545 102.374 -1084.94 GPRESSAVG: 179300 516.747 -44.684 177.661 -54.1638 498.797 101.168 183.964 111.996 -1085.57 ENERGY: 179300 6409.1057 12135.7395 5098.4615 241.6682 -113503.8564 1083.3402 1.1899 0.0000 35134.6297 -53399.7217 307.8278 -88534.3514 -53222.5738 308.0047 -12207.9038 113.9411 454674.3368 -23.7213 -23.3430 SMD 179400 -10.1507 -14.6432 4.545 0 0 -333.846 PRESSURE: 179400 -11272.8 44.8743 263.728 44.8743 -11716 187.165 270.331 193.651 -13161.5 GPRESSURE: 179400 846.508 150.66 287.068 47.8613 421.522 112.502 505.274 24.6113 -1022.08 PRESSAVG: 179400 688.198 -12.0756 162.561 -12.0756 423.078 156.07 172.211 164.536 -1081.09 GPRESSAVG: 179400 685.895 -5.28316 163.21 -10.8351 425.28 151.897 186.126 166.631 -1080.37 ENERGY: 179400 6352.3594 12172.7940 5124.0105 250.7220 -113303.2966 1107.1540 0.9163 0.0000 34935.4088 -53359.9315 306.0823 -88295.3403 -53176.8217 308.2847 -12050.0922 81.9825 454801.1871 10.0629 10.2672 SMD 179500 -10.5476 -14.6152 4.42126 0 0 -291.207 PRESSURE: 179500 -11475.9 -188.14 -26.4205 -188.14 -11564.7 160.712 -22.8186 175.657 -13742.7 GPRESSURE: 179500 814.042 -130.037 99.4173 -90.8466 592.096 179.882 147.235 6.66579 -1500.46 PRESSAVG: 179500 608.695 -95.7436 72.9923 -95.7436 538.23 -14.206 76.4847 -3.75064 -1053.69 GPRESSAVG: 179500 614.913 -96.6643 75.8132 -101.991 532.499 -14.9396 63.1885 -7.84898 -1052.58 ENERGY: 179500 6267.9521 12190.3379 5078.0478 253.9006 -113305.4185 1002.5146 2.8358 0.0000 35249.0205 -53260.8093 308.8300 -88509.8298 -53067.1958 307.4548 -12261.0940 -31.4390 454638.5296 31.0796 31.6119 SMD 179600 -10.3975 -14.7055 4.57755 0 0 -345.849 PRESSURE: 179600 -11525.3 -328.331 -16.2948 -328.331 -11923.4 335.259 -0.211925 351.009 -13173.7 GPRESSURE: 179600 860.651 -184.448 -59.5865 -265.583 365.673 345.523 147.582 135.138 -919.721 PRESSAVG: 179600 756.892 -217.534 138.174 -217.534 423.722 100.723 148.369 117.967 -1160.59 GPRESSAVG: 179600 748.545 -226.964 135.501 -215.948 426.211 105.259 158.759 115.336 -1160.66 ENERGY: 179600 6311.0893 12185.7910 5063.0149 241.9880 -113398.7842 1191.2551 3.5209 0.0000 35166.3444 -53235.7807 308.1056 -88402.1251 -53052.7342 308.6137 -12207.4731 102.2011 454841.7996 6.6739 4.6995 SMD 179700 -10.3132 -14.539 4.53993 0 0 -333.128 PRESSURE: 179700 -11960.3 -115.098 -167.208 -115.098 -12075.9 297.48 -153.992 313.88 -13462.7 GPRESSURE: 179700 604.061 74.5534 -58.263 -100.506 -27.3082 185.478 -68.3696 2.12944 -995.678 PRESSAVG: 179700 714.169 -149.48 4.19101 -149.48 377.817 97.7214 19.9647 111.234 -1150.02 GPRESSAVG: 179700 716.648 -151.365 2.05845 -144.166 374.43 93.1752 9.61992 106.657 -1143.07 ENERGY: 179700 6500.0968 12202.5878 5093.9486 231.4357 -113537.0848 1171.7014 2.7205 0.0000 35116.8261 -53217.7679 307.6718 -88334.5939 -53038.9366 308.6142 -12499.6383 -139.6417 455515.3959 -19.3440 -17.3292 SMD 179800 -10.6171 -14.8648 4.42673 0 0 -294.148 PRESSURE: 179800 -10971.5 -157.568 -66.905 -157.568 -11357.8 32.8738 -61.3477 50.0569 -13156.9 GPRESSURE: 179800 1274.76 -5.66091 176.665 -81.3436 637.475 124.459 60.3119 98.742 -878.099 PRESSAVG: 179800 769.733 -152.658 90.0061 -152.658 535.96 105.577 97.7762 120.379 -1246.63 GPRESSAVG: 179800 765.688 -148.994 88.1396 -155.568 536.755 116.646 100.937 118.536 -1255.88 ENERGY: 179800 6428.4685 12187.0551 5047.2288 238.4325 -113362.8084 1253.8499 2.0354 0.0000 35113.4769 -53092.2613 307.6424 -88205.7382 -52912.4117 309.0279 -11828.7209 344.7136 456892.2169 19.6881 15.5204 SMD 179900 -10.8873 -14.755 4.49358 0 0 -317.721 PRESSURE: 179900 -11501.5 99.0438 144.201 99.0438 -12112.5 -9.3862 152.271 5.33805 -13084 GPRESSURE: 179900 589.758 -47.5452 172.75 131.819 356.727 -90.8966 89.8749 -15.2611 -1009.69 PRESSAVG: 179900 770.373 -56.9748 33.8395 -56.9748 357.618 51.274 42.2092 66.4063 -1184.29 GPRESSAVG: 179900 771.346 -71.8412 33.4346 -65.566 361.122 52.3859 47.6036 60.9086 -1183.53 ENERGY: 179900 6344.4917 12299.4781 5082.4751 266.0788 -113346.2362 1210.0515 1.4264 0.0000 35067.7139 -53074.5208 307.2415 -88142.2346 -52892.3592 308.9698 -12232.6515 -21.0688 456694.0094 -18.7644 -17.0193 SMDTITLE: TS CURRENT_POSITION FORCE SMD 180000 -10.7627 -14.9615 4.63863 0 0 -368.457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 180000 -11630 -152.261 43.1877 -152.261 -12440.1 316.536 52.8088 339.342 -13334 GPRESSURE: 180000 486.539 -386.343 90.1858 -178.84 -59.8211 339.131 57.1353 111.631 -1187.78 PRESSAVG: 180000 855.549 -73.9263 41.8751 -73.9263 320.161 74.352 48.6485 92.4313 -1136.36 GPRESSAVG: 180000 855.288 -61.2658 46.2155 -70.8223 318.891 68.3217 37.7537 96.8028 -1128.4 TIMING: 180000 CPU: 4102.98, 0.022843/step Wall: 4102.98, 0.022843/step, 36.9296 hours remaining, 175.324219 MB of memory 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 6436.3892 12254.8328 5015.6753 237.0182 -113323.8288 1052.9188 1.7391 0.0000 35254.9573 -53070.2981 308.8820 -88325.2554 -52881.6045 310.2599 -12468.0475 -253.6878 456292.1263 13.1168 15.2611 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 -10.8236 -14.8105 4.30107 0 0 -251.537 PRESSURE: 180100 -11405.2 -76.7869 -89.6839 -76.7869 -11940.4 150.306 -83.097 159.762 -13400.3 GPRESSURE: 180100 712.76 -275.358 40.838 -242.159 212.076 240.066 -133.819 115.452 -1345.99 PRESSAVG: 180100 739.287 -80.0537 73.5064 -80.0537 365.661 60.2452 81.4429 75.1009 -1082.48 GPRESSAVG: 180100 739.27 -83.8122 69.1409 -67.1193 363.424 58.6697 81.8722 76.3196 -1092.95 ENERGY: 180100 6420.3487 12213.2105 5009.8154 237.7617 -113500.5049 1260.7402 0.6290 0.0000 35249.2160 -53108.7833 308.8317 -88357.9993 -52916.3455 309.4544 -12248.6298 -140.3847 456563.4458 7.4905 3.2466 SMD 180200 -10.2759 -14.5315 4.25774 0 0 -236.834 PRESSURE: 180200 -11600.6 133.726 258.235 133.726 -12024 63.4606 258.745 63.4792 -13263.7 GPRESSURE: 180200 358.85 -18.273 251.904 79.73 273.855 62.7429 224.993 16.3679 -1242.75 PRESSAVG: 180200 699.913 -136.263 89.501 -136.263 459.659 129.511 94.0125 132.872 -1203.37 GPRESSAVG: 180200 709.384 -126.49 97.7747 -147.433 464.03 134.83 99.6731 128.579 -1209.63 ENERGY: 180200 6392.4077 12198.2268 4974.2582 236.5167 -113386.6301 1224.8299 0.8866 0.0000 35260.3659 -53099.1384 308.9294 -88359.5043 -52904.5339 308.2763 -12296.0751 -203.3498 456366.8336 -14.6006 -12.0731 LDB: ============= START OF LOAD BALANCING ============== 4116.19 LDB: ============== END OF LOAD BALANCING =============== 4116.19 SMD 180300 -10.7941 -14.3957 4.68411 0 0 -385.298 PRESSURE: 180300 -11196.2 -241.375 -73.2134 -241.375 -11675.3 68.0139 -71.4553 71.9099 -12952.3 GPRESSURE: 180300 790.557 -111.587 -6.87041 -205.465 746.385 33.6376 38.7984 -23.5649 -858.234 PRESSAVG: 180300 683.041 -166.88 -60.1024 -166.88 542.755 -30.903 -58.7715 -31.002 -1177.33 GPRESSAVG: 180300 677.9 -168.076 -64.949 -167.558 541.746 -34.664 -64.2416 -20.5002 -1162.08 ENERGY: 180300 6334.4748 12196.5596 5014.0405 254.5879 -113489.6879 1209.7641 1.3460 0.0000 35456.2294 -53022.6855 310.6454 -88478.9150 -52838.2091 309.6435 -11941.2314 226.2361 455339.6732 16.1562 19.1877 LDB: ============= START OF LOAD BALANCING ============== 4118.47 LDB: TIME 4118.47 LOAD: AVG 1.56513 MAX 1.6177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28642 LDB: TIME 4118.47 LOAD: AVG 1.56513 MAX 1.6177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28642 LDB: ============== END OF LOAD BALANCING =============== 4118.48 SMD 180400 -10.5157 -14.6189 4.56733 0 0 -345.079 PRESSURE: 180400 -11690.3 23.4315 -251.41 23.4315 -11598.8 -13.1211 -256.582 -2.24332 -13299.7 GPRESSURE: 180400 351.962 38.0258 0.254764 -113.014 540.193 51.585 140.084 -82.163 -1196.42 PRESSAVG: 180400 626.046 -21.1461 138.963 -21.1461 597.566 65.5386 138.123 73.5835 -1180.54 GPRESSAVG: 180400 619.157 -28.6326 142.482 -17.2714 603.051 57.8403 133.853 74.8363 -1183.85 ENERGY: 180400 6288.2112 12340.8035 5065.1491 247.3721 -113413.0658 1114.8327 1.3781 0.0000 35307.2943 -53048.0248 309.3406 -88355.3191 -52864.6125 310.3730 -12196.2672 -101.4226 454948.8902 14.3561 12.7864 SMD 180500 -10.3573 -14.7466 4.46748 0 0 -310.737 PRESSURE: 180500 -11634.4 -100.963 136.865 -100.963 -11559 150.828 134.001 154.519 -13850.2 GPRESSURE: 180500 615.1 13.3912 221.501 204.065 515.391 254.873 260.714 94.0909 -1618.03 PRESSAVG: 180500 549.912 -3.99947 53.6281 -3.99947 649.872 71.8396 48.6872 79.3456 -1178.77 GPRESSAVG: 180500 557.843 -6.43679 53.9765 -2.87669 640.79 74.8299 61.3807 77.3209 -1183.19 ENERGY: 180500 6420.1033 12263.7886 5020.6779 258.9694 -113510.6081 1107.7310 0.6805 0.0000 35396.4548 -53042.2025 310.1217 -88438.6573 -52852.4532 310.3818 -12347.8754 -162.5120 455007.2015 7.0034 5.1488 SMD 180600 -11.0091 -14.9504 4.61408 0 0 -362.012 PRESSURE: 180600 -11538.8 -306.087 354.31 -306.087 -11577.4 267.59 356.533 264.33 -13214.8 GPRESSURE: 180600 707.296 27.216 213.26 -45.5976 673.455 96.7666 297.967 201.742 -848.545 PRESSAVG: 180600 588.833 -146.755 139.804 -146.755 670.222 147.005 140.475 148.315 -1217.23 GPRESSAVG: 180600 587.641 -137.177 137.818 -152.346 672.479 151.633 139.266 139.641 -1210.43 ENERGY: 180600 6378.3511 12170.6670 5017.5440 244.7933 -113453.4952 1201.5210 1.7765 0.0000 35297.1933 -53141.6490 309.2521 -88438.8423 -52957.0398 309.7224 -12110.3456 177.4020 454854.6980 13.9402 16.5626 SMD 180700 -10.5574 -15.1531 4.55748 0 0 -342.698 PRESSURE: 180700 -11304.8 -375.849 167.528 -375.849 -10942.8 166.722 176.936 169.993 -13138.4 GPRESSURE: 180700 788.096 -211.532 270.924 -115.439 1045.86 -12.8903 228.173 134.838 -766.059 PRESSAVG: 180700 596.899 5.55665 102.237 5.55665 543.722 244.782 109.8 244.58 -1141.76 GPRESSAVG: 180700 586.363 1.87977 98.5064 2.00164 549.386 240.611 96.3312 242.3 -1143.64 ENERGY: 180700 6341.4200 12253.9672 5029.1861 239.2484 -113686.5388 1368.9421 0.7694 0.0000 35259.2929 -53193.7127 308.9200 -88453.0056 -53013.5982 308.9209 -11795.3459 355.9641 454709.3102 -0.3791 -2.6297 SMD 180800 -10.3093 -14.5126 4.46874 0 0 -312.218 PRESSURE: 180800 -11220.2 -27.7955 -299.645 -27.7955 -11431.8 543.156 -303.721 557.999 -13150.9 GPRESSURE: 180800 892.412 -101.415 -69.8888 -50.9509 955.747 393.634 -86.919 276.429 -716.467 PRESSAVG: 180800 725.244 -75.1674 124.478 -75.1674 525.436 161.487 126.926 171.501 -1223.81 GPRESSAVG: 180800 735.07 -74.8625 130.092 -68.4019 517.672 166.279 132.433 181.697 -1224.75 ENERGY: 180800 6347.6033 12292.8695 4999.0097 237.1552 -113691.3126 1349.0894 0.8964 0.0000 35250.6827 -53214.0064 308.8446 -88464.6891 -53032.0217 308.5876 -11934.3170 377.2307 454327.3242 8.9584 9.3311 SMD 180900 -10.3048 -13.9457 4.82382 0 0 -435.917 PRESSURE: 180900 -11790.9 -14.9591 153.855 -14.9591 -11312.7 161.697 147.885 178.433 -13347.8 GPRESSURE: 180900 529.876 -47.549 -10.0752 13.5183 697.029 109.774 108.587 140.657 -1126.57 PRESSAVG: 180900 647.945 -60.4075 170.161 -60.4075 594.426 149.212 164.695 163.909 -1190.22 GPRESSAVG: 180900 651.018 -63.6759 165.76 -63.12 601.639 145.532 171.188 160.656 -1194.5 ENERGY: 180900 6392.5641 12317.8708 4985.2799 241.8651 -113323.5083 1029.8580 1.0000 0.0000 35185.3769 -53169.6935 308.2724 -88355.0704 -52979.2722 309.1608 -12150.4437 33.4458 455955.0857 17.3820 19.3851 SMD 181000 -10.0843 -14.3497 4.66297 0 0 -380.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 181000 -11909.5 326.666 353.27 326.666 -11467.6 329.073 347.844 344.394 -13151.4 GPRESSURE: 181000 675.546 108.972 105.63 66.9089 730.614 48.475 203.42 66.9368 -1064.98 PRESSAVG: 181000 693.022 -0.878037 94.4035 -0.878037 474.539 151.388 86.3259 168.909 -1223.44 GPRESSAVG: 181000 688.308 0.322543 87.5045 10.6397 475.108 148.686 78.3417 165.528 -1220.09 TIMING: 181000 CPU: 4125.82, 0.0228356/step Wall: 4125.82, 0.0228356/step, 36.9111 hours remaining, 175.324219 MB of memory 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 6415.3777 12228.9091 5047.8953 242.3408 -113606.9632 1274.7063 0.6523 0.0000 35185.3875 -53211.6943 308.2725 -88397.0818 -53025.4975 308.9057 -12176.1861 113.7258 454858.3941 -18.6248 -18.8923 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 -10.5156 -14.7299 4.20422 0 0 -221.366 PRESSURE: 181100 -11523 37.1953 255.706 37.1953 -11675.1 213.715 251.032 230.498 -13326.2 GPRESSURE: 181100 876.345 -147.964 40.5366 -130.069 915.086 143.423 115.518 149.997 -1070.71 PRESSAVG: 181100 599.117 11.3295 121.215 11.3295 539.503 61.9042 115.559 75.4005 -1188.67 GPRESSAVG: 181100 595.914 13.8496 134.115 2.67028 539.644 72.0419 116.165 82.543 -1184.69 ENERGY: 181100 6392.5298 12255.6059 4975.0159 234.5982 -113679.8206 1267.4199 0.8740 0.0000 35238.1660 -53315.6109 308.7349 -88553.7769 -53138.6204 309.6908 -12174.7542 240.2417 454816.9303 -16.6828 -16.3759 SMD 181200 -10.3576 -14.9247 4.32036 0 0 -262.062 PRESSURE: 181200 -11581.1 121.742 36.5626 121.742 -12054.3 71.4247 32.6431 90.8062 -13417.9 GPRESSURE: 181200 563.888 -16.7488 -71.7941 110.272 479.246 0.601891 51.1403 122.488 -1225.12 PRESSAVG: 181200 749.408 -95.4067 116.533 -95.4067 561.285 34.6984 110.783 55.6579 -1183.48 GPRESSAVG: 181200 750.4 -87.6597 113.855 -95.534 557.904 31.5655 115.764 54.7981 -1182.79 ENERGY: 181200 6385.0367 12197.8675 5056.5377 240.8728 -113808.9968 1385.5752 1.0172 0.0000 35280.7243 -53261.3654 309.1078 -88542.0897 -53075.7657 309.2799 -12351.0998 -60.6604 455352.8425 42.4027 41.8371 SMD 181300 -10.1069 -14.6448 4.3182 0 0 -261.657 PRESSURE: 181300 -11476.2 289.646 41.9293 289.646 -12386.7 -207.546 41.0774 -189.16 -13129.7 GPRESSURE: 181300 622.984 160.505 168.683 124.684 159.589 -116.194 264.085 7.48761 -943.278 PRESSAVG: 181300 594.63 -49.4916 181.496 -49.4916 465.096 44.4809 181.188 64.828 -1092.34 GPRESSAVG: 181300 596.004 -56.6035 175.782 -50.8159 459.334 35.1619 184.871 69.8486 -1100.13 ENERGY: 181300 6426.3657 12241.9890 5055.0167 242.7389 -113463.6552 1104.6453 2.1765 0.0000 35091.2734 -53299.4497 307.4479 -88390.7231 -53118.2142 308.6989 -12330.8628 -53.5685 455744.6545 -10.8726 -14.9316 SMD 181400 -10.4487 -14.6669 4.52499 0 0 -333.844 PRESSURE: 181400 -12046.7 196.726 166.852 196.726 -11508.2 -229.949 167.802 -207.472 -12990.8 GPRESSURE: 181400 582.891 90.887 428.351 57.8305 813.014 -289.224 303.751 -76.1043 -645.719 PRESSAVG: 181400 721.287 75.0582 140.434 75.0582 483.804 -60.9333 140.235 -38.9235 -1165.22 GPRESSAVG: 181400 726.97 77.0935 146.959 71.7264 483.452 -57.0847 139.31 -40.6662 -1165.09 ENERGY: 181400 6383.5386 12235.3827 5048.6211 244.4847 -113703.2238 1361.3149 3.0107 0.0000 35041.2995 -53385.5716 307.0101 -88426.8711 -53196.1689 308.3248 -12181.9137 250.0621 454680.6551 13.2892 15.1114 SMD 181500 -9.98951 -14.0978 4.37181 0 0 -280.975 PRESSURE: 181500 -11556.6 -26.2833 13.8968 -26.2833 -11825.1 -4.45855 17.8532 6.48929 -13652.4 GPRESSURE: 181500 588.377 -5.33387 162.718 72.2119 216.058 -91.9643 379.141 -46.5667 -1247.86 PRESSAVG: 181500 628.852 -45.1739 129.522 -45.1739 533.291 -123.1 129.708 -106.708 -1180.86 GPRESSAVG: 181500 620.102 -45.8736 125.944 -45.4169 534.983 -119.545 134.035 -109.287 -1183.46 ENERGY: 181500 6232.0612 12303.6419 5027.4191 247.4397 -113266.4785 1034.1499 1.2021 0.0000 35025.4958 -53395.0688 306.8716 -88420.5646 -53204.5835 307.7303 -12344.6849 -147.8068 456051.3019 -6.2389 -9.4578 SMD 181600 -9.51691 -13.8125 4.55026 0 0 -343.315 PRESSURE: 181600 -11904 -295.329 39.5905 -295.329 -11618.2 128.804 45.1402 144.246 -13280.9 GPRESSURE: 181600 395.552 -312.801 -1.61652 -103.571 283.6 90.6281 104.636 55.8594 -896.781 PRESSAVG: 181600 543.143 89.8368 83.2527 89.8368 557.731 63.0621 89.4099 77.4158 -1097.9 GPRESSAVG: 181600 547.49 83.0294 72.2542 92.3874 560.822 68.3807 86.2016 65.5209 -1103.2 ENERGY: 181600 6345.8219 12204.7853 4992.5968 238.7697 -113591.0317 1227.5121 1.6320 0.0000 35260.5719 -53319.3421 308.9312 -88579.9140 -53128.5531 308.7197 -12267.7158 -72.5431 456762.9546 0.9914 1.7054 SMD 181700 -9.39254 -12.9784 4.42409 0 0 -299.832 PRESSURE: 181700 -12229.1 -183.51 180.723 -183.51 -11206.6 -56.7257 180.013 -52.7728 -13533 GPRESSURE: 181700 138.92 -173.165 -76.3256 -218.356 706.767 -138.218 160.419 209.623 -1256.3 PRESSAVG: 181700 482.243 -88.4497 109.794 -88.4497 706.444 61.7954 113.592 66.9618 -1230.06 GPRESSAVG: 181700 482.958 -84.0164 113.836 -79.8086 699.447 52.5403 117.703 74.7188 -1220.56 ENERGY: 181700 6398.9431 12321.7509 4940.9843 240.8944 -113526.2254 1107.2137 0.5337 0.0000 35234.1915 -53281.7138 308.7001 -88515.9053 -53092.5975 309.0847 -12322.8936 -136.8702 457226.0239 -13.7926 -12.7170 SMD 181800 -9.47632 -13.9314 4.51595 0 0 -332.094 PRESSURE: 181800 -12453.4 -530.561 -18.8665 -530.561 -11854.4 -39.5146 -20.5523 -25.2223 -13204.8 GPRESSURE: 181800 84.3805 -218.493 -169.597 -299.262 460.18 -53.5714 -65.8797 120.94 -1283.05 PRESSAVG: 181800 400.655 -71.5338 27.1461 -71.5338 765.323 52.1361 22.4849 61.3167 -1076.72 GPRESSAVG: 181800 399.789 -67.095 34.7317 -78.184 766.236 48.6651 14.056 59.4606 -1078.11 ENERGY: 181800 6483.4539 12244.8752 4945.0654 229.9667 -113371.0202 1096.0886 0.7768 0.0000 35123.7657 -53247.0279 307.7326 -88370.7936 -53065.3991 308.7536 -12504.2146 -246.1636 456409.5112 29.7523 29.3057 SMD 181900 -10.0067 -14.3543 4.47138 0 0 -316.957 PRESSURE: 181900 -11615.4 -156.977 26.5081 -156.977 -11300.2 13.1973 26.1539 32.9615 -13457.3 GPRESSURE: 181900 590.087 69.0755 -113.706 11.3254 801.397 -148.934 32.4661 58.4916 -1261.8 PRESSAVG: 181900 379.316 -113.699 62.5993 -113.699 623.24 -60.1685 62.9324 -43.0999 -1024.66 GPRESSAVG: 181900 370.088 -114.519 64.3804 -119.658 628.768 -48.9044 70.5109 -35.161 -1028.91 ENERGY: 181900 6368.6724 12199.6190 4970.0728 255.8675 -113352.7024 1146.3950 1.3023 0.0000 35217.6686 -53193.1047 308.5553 -88410.7733 -53005.5440 308.4879 -12124.3008 43.2296 456216.1313 -7.3669 -10.0173 SMD 182000 -10.3083 -14.5155 4.53897 0 0 -340.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 182000 -11589.7 -440.151 351.906 -440.151 -11028.9 422.949 343.168 441.316 -13098.2 GPRESSURE: 182000 596.082 -419.889 259.71 -349.639 843.257 288.564 265.211 295.702 -671.324 PRESSAVG: 182000 436.628 -68.2896 80.4216 -68.2896 736.661 -74.5469 73.4606 -59.8584 -1205.72 GPRESSAVG: 182000 454.441 -76.7939 76.1449 -60.394 724.836 -80.3425 71.7448 -65.1343 -1201.11 TIMING: 182000 CPU: 4148.65, 0.0228329/step Wall: 4148.65, 0.0228329/step, 36.9004 hours remaining, 175.324219 MB of memory 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 6357.9672 12331.9604 5021.5294 268.2112 -113700.3217 1375.4333 1.5281 0.0000 35174.6613 -53169.0308 308.1785 -88343.6921 -52981.1405 308.4717 -11905.6089 256.0048 455671.6552 -10.8110 -7.2763 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 -10.4027 -15.1667 4.59227 0 0 -359.649 PRESSURE: 182100 -11644.2 -364.541 -128.957 -364.541 -11096.1 81.2164 -143.861 98.0724 -13363 GPRESSURE: 182100 453.862 -260.564 -51.5302 -256.409 749.451 -25.3743 -12.6853 136.889 -1037.13 PRESSAVG: 182100 424.901 -42.6848 43.4879 -42.6848 744.053 66.1289 33.1481 82.1915 -1205.85 GPRESSAVG: 182100 417.391 -33.3053 42.8724 -48.3893 761.046 64.9737 34.8833 78.3778 -1207.09 ENERGY: 182100 6414.3333 12200.9303 5010.4216 252.7730 -113533.7203 1253.3356 2.2275 0.0000 35333.8777 -53065.8214 309.5735 -88399.6991 -52886.3479 309.4531 -12034.4502 55.3950 455458.3804 -12.2987 -9.5497 SMD 182200 -10.3112 -14.9625 4.54141 0 0 -342.328 PRESSURE: 182200 -12316.3 -374.659 -158.062 -374.659 -11715.5 265.254 -167.546 274.915 -13935.1 GPRESSURE: 182200 189.442 -84.681 -33.7874 -129.831 329.34 184.033 -1.56878 161.568 -1720.96 PRESSAVG: 182200 521.327 -97.4402 2.70717 -97.4402 690.256 43.6092 -9.3908 58.6443 -1189.06 GPRESSAVG: 182200 526.449 -90.6593 4.47659 -96.211 675.924 37.1193 -11.7121 68.3466 -1192.17 ENERGY: 182200 6412.1045 12234.3761 5052.3164 263.0779 -113073.8022 935.5663 1.8204 0.0000 35039.5778 -53134.9628 306.9950 -88174.5406 -52947.1987 308.4546 -12655.6338 -400.7261 456093.2528 7.5086 3.3999 SMD 182300 -10.2309 -14.4126 4.61116 0 0 -366.906 PRESSURE: 182300 -11366.3 -62.1962 -249.631 -62.1962 -11312.1 90.6972 -256.226 94.3873 -13082.7 GPRESSURE: 182300 874.635 -234.002 24.2843 83.2003 928.111 139.973 10.2977 83.6021 -738.223 PRESSAVG: 182300 448.394 -104.095 -60.2628 -104.095 663.482 10.2617 -68.301 18.2235 -1090.15 GPRESSAVG: 182300 436.984 -111.332 -52.6072 -105.592 671.584 21.529 -67.6448 12.9538 -1081.44 ENERGY: 182300 6430.0787 12318.0276 5046.5355 263.7143 -113351.6233 1089.6052 1.3501 0.0000 35056.9744 -53145.3375 307.1474 -88202.3119 -52962.2788 308.3993 -11920.3866 354.8409 455501.9456 7.2433 9.0424 SMD 182400 -10.1304 -14.6599 4.19018 0 0 -221.007 PRESSURE: 182400 -12167.3 283.879 46.8191 283.879 -11612.8 103.348 41.6611 102.057 -13393 GPRESSURE: 182400 346.898 -148.902 81.8502 153.578 631.717 120.81 -0.916487 83.5136 -1163.78 PRESSAVG: 182400 431.264 -75.9906 42.2655 -75.9906 667.73 23.9849 35.8832 25.0634 -1201.14 GPRESSAVG: 182400 437.795 -75.127 32.9414 -78.3825 663.603 15.6629 32.3796 20.1556 -1203.27 ENERGY: 182400 6530.0106 12075.1844 5016.7845 258.4191 -113233.4195 1125.8433 0.2960 0.0000 35073.6370 -53153.2446 307.2934 -88226.8816 -52973.0509 308.5623 -12391.0198 -61.7217 456487.4761 -34.0498 -33.9574 SMD 182500 -10.5137 -15.0313 4.48676 0 0 -324.385 PRESSURE: 182500 -11842.4 -272.35 237.243 -272.35 -11525.3 119.578 229.266 121.621 -13026 GPRESSURE: 182500 841.597 -213.052 330.382 -264.299 708.931 5.9125 225.082 24.8597 -679.77 PRESSAVG: 182500 488.935 29.3952 -20.1012 29.3952 523.084 21.4708 -24.79 21.2769 -1069.87 GPRESSAVG: 182500 496.588 29.3456 -26.1948 34.4189 512.488 20.4079 -25.8202 30.5359 -1070.21 ENERGY: 182500 6469.5669 12201.6501 5004.2638 242.8925 -113383.3023 1046.3234 0.6735 0.0000 35219.2509 -53198.6812 308.5692 -88417.9320 -53008.4707 308.6417 -12131.2567 290.2524 456058.0331 -19.2824 -20.3774 SMD 182600 -10.2151 -14.5132 4.75064 0 0 -416.401 PRESSURE: 182600 -11778.7 79.7377 313.098 79.7377 -11868.1 -374.523 307.665 -360.122 -13678.3 GPRESSURE: 182600 526.846 80.519 366.612 52.0422 489.959 -273.031 337.628 -341.31 -1417.07 PRESSAVG: 182600 611.818 -102.314 121.621 -102.314 511.39 157.532 115.307 168.412 -1067.62 GPRESSAVG: 182600 599.886 -95.468 125.313 -99.5363 518.052 161.751 117.878 169.547 -1068.76 ENERGY: 182600 6406.4912 12116.9324 5038.6218 252.8293 -113212.0319 1074.9570 1.3164 0.0000 35200.7407 -53120.1430 308.4070 -88320.8837 -52933.0004 308.7231 -12441.6764 -133.4206 456344.2888 18.5287 16.3937 SMD 182700 -10.3784 -14.1969 4.5517 0 0 -347.637 PRESSURE: 182700 -11950.2 85.6347 266.602 85.6347 -11833.8 308.271 261.948 320.167 -13412.8 GPRESSURE: 182700 279.108 -66.2321 303.704 1.4629 349.019 48.3639 96.6082 207.611 -1250.43 PRESSAVG: 182700 640.405 -46.7882 83.5858 -46.7882 383.678 40.2735 80.1609 54.0683 -1017.07 GPRESSAVG: 182700 639.332 -52.2658 87.8388 -42.1497 387.237 33.5539 75.4253 51.4074 -1022.78 ENERGY: 182700 6312.1421 12243.2311 5038.8562 230.5791 -113463.1485 1201.7248 1.5900 0.0000 35266.2126 -53168.8126 308.9806 -88435.0253 -52978.3255 308.6811 -12398.9361 -207.4352 455832.8121 2.3391 1.2645 SMD 182800 -10.3426 -13.6331 4.63796 0 0 -377.952 PRESSURE: 182800 -11661.9 -62.2752 487.493 -62.2752 -10900.1 -15.1065 487.193 -4.31856 -12848.1 GPRESSURE: 182800 620.423 -103.342 252.382 -90.9927 847.127 157.536 260.46 39.0345 -883.02 PRESSAVG: 182800 466.494 -147.445 37.4749 -147.445 468.426 48.931 35.4741 59.131 -970.792 GPRESSAVG: 182800 468.823 -142.658 36.8235 -161.933 464.721 50.4927 41.8076 50.3496 -967.831 ENERGY: 182800 6323.1060 12288.8860 5012.8615 248.7531 -113241.3434 1154.2769 1.7180 0.0000 35065.5168 -53146.2251 307.2222 -88211.7419 -52955.2251 308.5905 -11803.3864 194.8433 455549.9912 -11.9572 -11.4292 SMD 182900 -9.9155 -13.4928 4.61408 0 0 -370.004 PRESSURE: 182900 -11452.5 -83.2762 287.4 -83.2762 -11187.1 70.7695 282.575 71.496 -13544.8 GPRESSURE: 182900 621.587 182.658 125.228 76.1743 652.026 151.039 130.704 94.8782 -1435.42 PRESSAVG: 182900 524.03 -19.8591 64.8454 -19.8591 413.214 56.1342 63.5784 60.5158 -946.593 GPRESSAVG: 182900 528.959 -23.6149 55.8471 -17.5392 420.754 61.9178 63.1788 70.5739 -950.565 ENERGY: 182900 6381.8308 12038.7384 5030.8718 244.5666 -113069.5891 1171.6662 1.7165 0.0000 35090.7341 -53109.4647 307.4432 -88200.1988 -52932.6226 307.7958 -12061.4419 -53.9341 455916.3053 -3.1162 -0.2841 SMD 183000 -9.48022 -13.6429 4.40227 0 0 -296.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 183000 -11564 80.7971 38.5327 80.7971 -11681.7 71.5957 36.3026 75.5406 -13059.4 GPRESSURE: 183000 731.274 229.871 175.351 118.892 519.456 -43.1554 72.6837 104.455 -815.6 PRESSAVG: 183000 564.004 -13.821 32.0408 -13.821 431.842 109.445 28.2747 111.519 -1021.38 GPRESSAVG: 183000 567.363 -17.9405 33.0203 -3.98315 431.112 111.476 32.9727 104.032 -1013.35 TIMING: 183000 CPU: 4171.39, 0.0227433/step Wall: 4171.39, 0.0227433/step, 36.7493 hours remaining, 175.324219 MB of memory 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 6356.7237 12172.1760 5066.4683 238.1543 -113499.0447 1408.6948 1.1139 0.0000 35031.6354 -53224.0783 306.9254 -88255.7137 -53036.0439 307.4111 -12101.7233 145.0434 456295.2913 -8.5097 -4.9590 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 -9.10776 -13.7476 4.523 0 0 -339.058 PRESSURE: 183100 -11251.6 161.571 427.217 161.571 -12053.3 3.10159 420.458 10.0348 -13299.6 GPRESSURE: 183100 953.175 224.636 299.574 215.291 307.347 -197.199 297.614 22.1861 -1255.84 PRESSAVG: 183100 656.53 97.3437 54.7808 97.3437 403.13 97.1426 49.812 102.416 -1028.18 GPRESSAVG: 183100 653.647 106.768 57.7355 90.2544 403.037 89.432 44.7547 110.23 -1029.4 ENERGY: 183100 6348.5655 12166.8401 5045.0936 252.4275 -113380.6183 1128.4065 1.0351 0.0000 35158.1192 -53280.1308 308.0336 -88438.2500 -53095.7113 308.2361 -12201.5341 1.5590 456259.4715 10.4931 9.0948 SMD 183200 -9.03273 -13.5036 4.11626 0 0 -198.105 PRESSURE: 183200 -11772.8 144.52 40.7498 144.52 -12191.9 -256.803 36.4841 -260.912 -13725 GPRESSURE: 183200 413.062 -30.2944 16.1646 18.4959 68.3798 -215.349 -6.02754 -249.825 -1360.98 PRESSAVG: 183200 760.968 20.4399 -4.20832 20.4399 426.887 -18.5587 -10.1453 -15.7411 -1195.77 GPRESSAVG: 183200 752.774 16.0886 -8.36065 15.7481 433.289 -15.7468 -1.66977 -11.7654 -1199.64 ENERGY: 183200 6435.6722 12181.7454 4993.6797 247.0314 -113388.0680 1154.9068 1.4828 0.0000 35007.0384 -53366.5114 306.7099 -88373.5498 -53186.7084 308.4058 -12563.2372 -293.1778 455288.5093 -2.6369 -4.5269 SMD 183300 -8.70617 -13.4859 4.4724 0 0 -322.173 PRESSURE: 183300 -11535.2 127.455 -103.715 127.455 -11862.5 -85.0611 -107.377 -74.8919 -13725.1 GPRESSURE: 183300 1020.1 97.5603 46.8326 133.549 683.195 -62.7756 -174.242 46.7305 -1171.1 PRESSAVG: 183300 564.785 27.8735 16.5756 27.8735 513.969 -43.5951 10.9165 -40.3792 -1217.93 GPRESSAVG: 183300 571.216 18.4036 28.8459 24.1218 509.413 -42.8029 2.92648 -45.0396 -1217.5 ENERGY: 183300 6486.3287 12154.0665 4983.7460 262.9875 -113752.5244 1454.3822 1.8864 0.0000 35092.3863 -53316.7408 307.4577 -88409.1271 -53135.6980 308.2201 -12374.2904 177.3997 454826.8536 -46.3907 -45.6249 SMD 183400 -9.18565 -13.7255 4.49181 0 0 -329.264 PRESSURE: 183400 -12118.3 -302.864 265.165 -302.864 -11924.2 -267.009 267.142 -256.084 -14143.8 GPRESSURE: 183400 88.1199 -230.702 289.363 -151.874 371.128 -182.259 202.078 -139.254 -1734.33 PRESSAVG: 183400 672.137 -18.6043 -31.5956 -18.6043 612.359 -99.645 -35.6468 -88.9272 -1198.57 GPRESSAVG: 183400 668.238 -6.87463 -33.2792 -2.64279 606.876 -99.4992 -35.0244 -96.2427 -1198.75 ENERGY: 183400 6271.7128 12134.2431 4994.4829 249.7793 -113410.9184 1170.1176 1.8280 0.0000 35176.2722 -53412.4826 308.1926 -88588.7548 -53221.6499 308.2075 -12728.7777 -425.0265 456260.0424 28.6407 25.4542 SMD 183500 -10.0779 -13.544 4.63635 0 0 -379.824 PRESSURE: 183500 -11352.1 -395.453 48.628 -395.453 -11648.5 -445.63 52.8336 -440.826 -13164.2 GPRESSURE: 183500 834.626 -190.147 9.83979 -81.0533 768.24 -161.633 7.57629 -78.8754 -1042.03 PRESSAVG: 183500 600.444 -92.2715 -51.0887 -92.2715 520.584 -95.8555 -48.3059 -87.7085 -1117.91 GPRESSAVG: 183500 602.461 -99.4658 -61.2398 -96.2775 529.111 -82.73 -44.0944 -89.9557 -1123.05 ENERGY: 183500 6373.2356 12191.0424 4934.5374 236.9690 -113498.6474 1197.0500 1.9338 0.0000 35018.9412 -53544.9380 306.8142 -88563.8792 -53365.3131 307.7400 -12054.9415 186.9457 455824.2522 1.0381 2.8406 SMD 183600 -10.1718 -13.6363 4.51721 0 0 -338.783 PRESSURE: 183600 -10981.4 -94.4134 -106.817 -94.4134 -11995 162.074 -108.52 173.506 -12291.7 GPRESSURE: 183600 1190.08 -113.491 -88.0645 -134.791 733.339 168.013 -26.9655 197.748 -1.68229 PRESSAVG: 183600 489.34 -54.0815 66.5831 -54.0815 512.844 -64.1742 68.9977 -58.2714 -1058.87 GPRESSAVG: 183600 493.615 -55.4607 80.4769 -65.0921 511.496 -72.0794 65.8611 -56.4101 -1053.13 ENERGY: 183600 6375.4995 12119.6547 5002.5010 230.0828 -113622.2468 1375.1087 2.4016 0.0000 35014.5045 -53502.4941 306.7753 -88516.9987 -53313.5740 306.9688 -11756.0076 640.5795 455230.0632 -18.8964 -16.0064 SMD 183700 -9.409 -13.8108 4.42943 0 0 -308.636 PRESSURE: 183700 -11985.9 219.847 -252.023 219.847 -11941.7 -320.303 -246.123 -307.471 -13403.7 GPRESSURE: 183700 -3.87931 274.528 -140.623 78.3069 327.829 -363.216 32.353 -201.637 -1392.75 PRESSAVG: 183700 622.846 -121.114 -5.87263 -121.114 540.3 -78.7581 -3.66892 -65.2974 -1100.18 GPRESSAVG: 183700 614.934 -120.955 -5.82034 -119.69 537.945 -87.1761 -8.02287 -60.8099 -1098.76 ENERGY: 183700 6440.7762 12152.7054 4976.7011 251.4428 -113542.3963 1307.8854 3.2991 0.0000 34958.0732 -53451.5130 306.2809 -88409.5862 -53265.1242 306.5607 -12443.7569 -356.2670 455201.6263 20.9876 18.0404 SMD 183800 -9.10816 -13.8665 4.05193 0 0 -177.842 PRESSURE: 183800 -11602.8 -13.3686 -496.068 -13.3686 -11251.2 46.6947 -500.799 56.4001 -12740.1 GPRESSURE: 183800 536.154 -227.252 -265.691 -69.3221 1027.53 -47.4455 -242.667 41.9642 -714.683 PRESSAVG: 183800 596.4 21.8257 -21.922 21.8257 539.73 -109.123 -21.1175 -97.0327 -1057.9 GPRESSAVG: 183800 604.928 24.2163 -24.0023 14.5864 541.201 -108.592 -17.2658 -91.0202 -1064.97 ENERGY: 183800 6335.7821 12123.0140 5041.7341 234.6518 -113652.0706 1264.8360 2.9301 0.0000 35241.8387 -53407.2838 308.7671 -88649.1225 -53224.4161 308.0551 -11864.7029 282.9993 455382.5035 26.0750 27.0535 SMD 183900 -9.28307 -13.3904 4.25031 0 0 -247.104 PRESSURE: 183900 -12087.9 50.4158 -309.656 50.4158 -12263.5 189.895 -317.498 209.512 -14043.6 GPRESSURE: 183900 -3.44524 -9.35961 -116.89 -25.4743 279.22 54.2132 -186.449 118.862 -1870.01 PRESSAVG: 183900 682.884 6.82257 -15.398 6.82257 563.409 7.72324 -22.5821 20.9188 -1135.69 GPRESSAVG: 183900 683.901 8.8269 -19.4035 29.1458 557.546 7.91525 -27.8769 15.9489 -1123.97 ENERGY: 183900 6487.2668 12302.3585 5015.2700 236.4762 -113383.3652 1040.0586 3.2280 0.0000 34973.3710 -53325.3361 306.4149 -88298.7071 -53141.1660 308.2413 -12798.3254 -531.4117 455689.5442 36.8668 39.1576 SMD 184000 -9.74326 -13.115 4.71219 0 0 -407.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 184000 -11882 -27.1758 -84.3597 -27.1758 -11892.3 -113.263 -89.1432 -87.3108 -13534.7 GPRESSURE: 184000 553.17 8.87879 -31.8933 41.9319 529.895 -113.457 83.008 -115.502 -1288.63 PRESSAVG: 184000 615.685 9.97548 -3.0319 9.97548 528.451 -100.168 -8.93924 -74.5237 -1176.44 GPRESSAVG: 184000 618.988 8.063 10.7815 -1.34647 529.968 -97.7754 -5.77655 -65.3894 -1180.29 TIMING: 184000 CPU: 4194.17, 0.0227809/step Wall: 4194.17, 0.0227809/step, 36.8038 hours remaining, 175.324219 MB of memory 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 6452.1013 12141.3568 5058.2377 246.9177 -113741.9294 1340.0593 3.3115 0.0000 35144.2620 -53355.6832 307.9122 -88499.9451 -53172.5506 308.1331 -12436.3422 -68.5201 454514.6677 -10.7693 -10.4436 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 -9.47795 -13.2073 4.70195 0 0 -404.698 PRESSURE: 184100 -11822.8 191.785 -442.088 191.785 -11531.3 -34.7269 -456.033 -22.8663 -13023.9 GPRESSURE: 184100 838.799 32.2245 -244.072 141.326 746.992 143.145 -310.697 9.88392 -613.564 PRESSAVG: 184100 584.483 33.7581 -48.1558 33.7581 455.281 -104.978 -56.861 -83.85 -1021.32 GPRESSAVG: 184100 583.145 34.2895 -52.5615 36.0029 456.486 -97.2988 -50.6059 -90.9723 -1026.29 ENERGY: 184100 6359.8100 12169.1579 5024.8190 244.6082 -113649.8356 1386.8497 3.1584 0.0000 35117.5226 -53343.9098 307.6779 -88461.4324 -53153.7361 308.3106 -12125.9967 324.0756 454691.1708 6.1481 4.4477 SMD 184200 -8.82749 -13.2734 4.57325 0 0 -360.336 PRESSURE: 184200 -11178 -169.883 -433.049 -169.883 -11304.7 -446.812 -449.63 -428.323 -12670.7 GPRESSURE: 184200 1087.46 -124.769 -185.608 -80.9608 865.897 -50.0161 -254.119 -254.58 -535.997 PRESSAVG: 184200 565.123 74.3698 -28.5437 74.3698 498.687 -28.2368 -41.7637 -14.2581 -995.51 GPRESSAVG: 184200 564.255 77.6517 -29.955 80.7974 501.354 -36.8148 -38.5889 -13.0152 -992.688 ENERGY: 184200 6304.9985 12151.0797 5010.5431 250.1485 -113505.4113 1352.2339 4.3201 0.0000 35119.8660 -53312.2215 307.6984 -88432.0875 -53134.2088 308.1392 -11717.8059 472.4538 455695.2214 22.7666 24.3073 LDB: ============= START OF LOAD BALANCING ============== 4207.4 LDB: ============== END OF LOAD BALANCING =============== 4207.4 SMD 184300 -8.97685 -13.3661 4.67636 0 0 -396.502 PRESSURE: 184300 -11355.3 53.2635 -65.9256 53.2635 -12344 -347.36 -80.9495 -333.395 -12966.5 GPRESSURE: 184300 833.073 -115.23 34.4334 4.05963 266.175 -263.564 -59.144 -294.491 -716.8 PRESSAVG: 184300 645.563 108.672 4.51198 108.672 451.602 -168.481 -10.9206 -149.162 -1168.32 GPRESSAVG: 184300 639.045 104.218 4.49648 94.0671 456.139 -162.503 -17.0616 -164.589 -1168.46 ENERGY: 184300 6429.0122 12209.3109 5008.9306 240.7273 -114202.7326 1698.1123 2.8116 0.0000 35282.6776 -53331.1501 309.1249 -88613.8277 -53147.6286 308.7658 -12221.9250 127.4827 455240.5035 -23.7197 -24.4255 LDB: ============= START OF LOAD BALANCING ============== 4209.7 LDB: TIME 4209.7 LOAD: AVG 1.56399 MAX 1.62294 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28456 LDB: TIME 4209.7 LOAD: AVG 1.56399 MAX 1.62294 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28456 LDB: ============== END OF LOAD BALANCING =============== 4209.7 SMD 184400 -9.35444 -13.3451 4.73882 0 0 -418.548 PRESSURE: 184400 -11651.7 -203.947 40.7313 -203.947 -11621.7 -83.4358 25.9389 -81.056 -13828.2 GPRESSURE: 184400 440.166 -129.864 -22.0822 102.271 506.307 -35.2467 -42.8064 31.1124 -1319.02 PRESSAVG: 184400 565.943 13.9328 -18.0185 13.9328 495.92 -161.542 -33.4244 -154.909 -1101.64 GPRESSAVG: 184400 568.354 13.2083 -22.2349 23.2651 492.032 -164.419 -34.0623 -144.91 -1102.62 ENERGY: 184400 6325.2114 12249.0859 5023.0502 233.8170 -113873.6924 1363.9656 2.8498 0.0000 35357.3785 -53318.3339 309.7794 -88675.7125 -53133.9884 308.5087 -12367.1852 -124.1840 457114.1404 -13.2593 -14.0782 SMD 184500 -9.27508 -13.3431 4.52888 0 0 -345.965 PRESSURE: 184500 -12013.8 -267.221 212.067 -267.221 -12030 213.996 201.824 213.431 -13613.7 GPRESSURE: 184500 143.653 129.487 -46.2987 -183.117 218.708 127.329 147.72 212.691 -1450 PRESSAVG: 184500 646.447 -77.1866 54.5594 -77.1866 500.315 -106.978 39.0313 -105.922 -1106.89 GPRESSAVG: 184500 639.908 -75.1469 52.1082 -75.2922 503.211 -110.689 54.0621 -97.4094 -1104.66 ENERGY: 184500 6493.5914 12144.0790 4984.4704 234.5432 -113477.2925 1114.5689 2.3290 0.0000 35133.5893 -53370.1214 307.8187 -88503.7107 -53181.0204 307.7994 -12552.5130 -362.5477 457713.2888 13.2895 12.8191 SMD 184600 -9.26882 -13.2006 4.32938 0 0 -277.005 PRESSURE: 184600 -12424.3 -245.821 -125.871 -245.821 -12234.3 -183.455 -134.171 -176.201 -13506.5 GPRESSURE: 184600 -69.7782 -110.366 -152.937 -242.177 284.085 -32.4579 -240.448 64.5174 -1326.42 PRESSAVG: 184600 467.219 -46.5083 -12.8155 -46.5083 628.719 -132.792 -22.7178 -130.965 -1120.87 GPRESSAVG: 184600 482.987 -45.3245 -12.7355 -47.1736 620.693 -130.382 -29.4187 -130.975 -1117.99 ENERGY: 184600 6352.3190 12310.8658 5012.2446 241.0031 -113865.6300 1260.4878 1.8009 0.0000 35306.5161 -53380.3928 309.3337 -88686.9088 -53185.9194 307.6745 -12721.6885 -370.7047 456875.6134 -8.3120 -4.7695 SMD 184700 -9.86257 -13.6906 4.21773 0 0 -238.567 PRESSURE: 184700 -11828.7 203.463 -26.8782 203.463 -12464.8 -43.1243 -40.4131 -37.9557 -13009.5 GPRESSURE: 184700 573.724 101.144 94.8483 -2.28428 172.463 109.681 47.7886 108.427 -923.475 PRESSAVG: 184700 528.558 30.1585 -51.2001 30.1585 538.877 -98.1126 -61.2763 -90.7578 -1090.94 GPRESSAVG: 184700 514.589 23.5298 -42.5723 23.1426 544.076 -99.548 -60.2031 -97.1041 -1088.41 ENERGY: 184700 6313.7170 12245.7560 5055.6119 252.6544 -113872.8774 1305.1372 3.1269 0.0000 35236.3388 -53460.5352 308.7189 -88696.8740 -53265.9791 308.3516 -12434.3515 -59.0961 456314.1950 -7.8356 -9.9159 SMD 184800 -10.0655 -14.0663 4.20875 0 0 -235.796 PRESSURE: 184800 -12034.9 -221.315 -412.615 -221.315 -12207.3 -3.99223 -426.123 1.8423 -13303.6 GPRESSURE: 184800 516.007 -194.506 -153.794 -312.577 414.008 -71.5396 60.1734 -35.2987 -1172.91 PRESSAVG: 184800 534.233 -62.4266 -17.4606 -62.4266 419.746 10.6695 -32.2741 14.6201 -990.16 GPRESSAVG: 184800 533.535 -64.3005 -18.8892 -63.0928 416.961 10.609 -32.0138 15.0517 -993.326 ENERGY: 184800 6379.3084 12112.2114 5046.6306 245.2025 -113831.8315 1259.5976 1.5462 0.0000 35335.4163 -53451.9185 309.5869 -88787.3348 -53267.2604 308.4893 -12515.2672 -80.9656 456300.6218 -12.0605 -14.2764 SMD 184900 -10.2684 -14.2911 4.68724 0 0 -402.368 PRESSURE: 184900 -11980 -17.0084 -307.39 -17.0084 -12146.5 75.5607 -326.292 83.5621 -13065.2 GPRESSURE: 184900 195.325 1.62289 22.1898 249.601 -10.3315 -49.6738 19.5529 47.6904 -1030.01 PRESSAVG: 184900 538.486 19.7976 -60.5602 19.7976 440.683 32.5809 -78.8272 38.1512 -991.334 GPRESSAVG: 184900 541.399 22.0197 -67.0562 30.3043 436.346 28.7091 -85.3278 24.9819 -994.334 ENERGY: 184900 6331.1188 12319.4100 5044.9774 229.5247 -113488.5631 1054.9089 3.9379 0.0000 35097.8501 -53406.8353 307.5055 -88504.6854 -53214.0329 308.1131 -12397.2536 -281.6718 457144.5493 -4.0547 -5.5293 SMD 185000 -9.87774 -14.0917 4.66203 0 0 -393.958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 185000 -11857.7 161.1 -380.081 161.1 -11912.7 31.7103 -387.51 46.9016 -13177.4 GPRESSURE: 185000 50.9937 51.7293 -37.901 194.076 398.049 -82.4214 -99.6796 32.5784 -1156.16 PRESSAVG: 185000 457.575 -69.2635 -75.5107 -69.2635 407.958 9.53834 -90.2306 23.3769 -947.207 GPRESSAVG: 185000 455.244 -60.8798 -77.1048 -68.9354 410.971 15.7033 -94.0511 37.3664 -948.69 TIMING: 185000 CPU: 4217.03, 0.0228534/step Wall: 4217.03, 0.0228534/step, 36.9145 hours remaining, 175.324219 MB of memory 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 6457.8092 12278.1185 5043.1880 239.9287 -113679.5024 1092.7869 2.9895 0.0000 35247.1452 -53317.5365 308.8136 -88564.6817 -53136.0874 308.2280 -12315.9671 -235.7044 456872.4021 -27.2248 -27.4916 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 -9.33766 -13.404 4.4912 0 0 -334.959 PRESSURE: 185100 -11740.8 41.8034 -171.15 41.8034 -11583.7 -22.0596 -171.133 -17.2146 -13781.3 GPRESSURE: 185100 386.296 75.4543 -10.4353 -43.394 167.365 -145.312 11.7569 -288.604 -1760.07 PRESSAVG: 185100 560.283 29.4128 -1.40667 29.4128 464.594 83.1117 -6.71942 90.7453 -1051.14 GPRESSAVG: 185100 562.319 32.2368 4.01663 24.5033 462.227 82.2046 0.583077 77.3825 -1055.05 ENERGY: 185100 6433.7479 12392.2448 4993.1774 246.1852 -113443.7043 1026.3696 1.2554 0.0000 35055.9252 -53294.7988 307.1382 -88350.7240 -53113.9410 308.7482 -12368.6311 -402.1367 456682.8328 -8.7536 -10.1694 SMD 185200 -8.79779 -12.872 4.34422 0 0 -284.244 PRESSURE: 185200 -11093.2 35.7589 -287.747 35.7589 -11168.5 203.135 -282.067 204.507 -12872.7 GPRESSURE: 185200 993.153 122.82 -58.7536 111.608 1005.2 96.5332 -239.835 145.787 -605.991 PRESSAVG: 185200 522.527 59.2255 -58.5053 59.2255 616.13 -41.885 -58.9296 -39.5859 -1132.25 GPRESSAVG: 185200 529.346 56.8826 -54.1482 56.4418 625.139 -46.283 -58.6689 -33.4571 -1128.7 ENERGY: 185200 6401.0953 12252.0400 5015.4105 241.2892 -113874.9729 1462.1759 3.4776 0.0000 35086.4739 -53413.0105 307.4059 -88499.4843 -53230.6201 308.8583 -11711.4808 464.1221 454965.3159 2.1353 8.5940 SMD 185300 -9.07999 -13.4149 4.36995 0 0 -293.531 PRESSURE: 185300 -11501.7 249.496 -62.1973 249.496 -11905.6 254.447 -58.6404 251.229 -13705 GPRESSURE: 185300 722.229 111.685 -49.3947 163.111 574.376 96.2309 -135.242 -97.283 -1275.81 PRESSAVG: 185300 683.127 170.225 -63.2664 170.225 490.302 19.9148 -57.901 18.1455 -1147.11 GPRESSAVG: 185300 680.921 168.368 -68.2649 173.84 485.519 17.0156 -56.5259 18.0793 -1137.54 ENERGY: 185300 6417.0012 12218.7559 5029.9413 252.3180 -113695.1003 1175.9058 4.8610 0.0000 35248.7580 -53347.5591 308.8277 -88596.3171 -53157.4166 308.5112 -12370.7750 6.9306 455019.0666 8.7739 9.6336 SMD 185400 -9.39095 -13.0915 5.00946 0 0 -516.04 PRESSURE: 185400 -11738.1 329.501 177.201 329.501 -12490.4 79.612 176.516 90.2943 -13572.3 GPRESSURE: 185400 351.505 242.782 353.447 361.203 5.99154 -77.693 165.549 -49.5843 -1502.48 PRESSAVG: 185400 648.837 216.057 88.2832 216.057 392.08 -21.0313 88.5851 -17.2705 -1085.55 GPRESSAVG: 185400 644.489 212.705 84.6214 222.196 406.808 -7.89972 92.2965 -11.629 -1097.93 ENERGY: 185400 6505.7592 12355.4011 5026.1240 273.5730 -113436.7230 931.1595 2.0352 0.0000 35038.0936 -53304.5773 306.9820 -88342.6710 -53123.3258 308.2478 -12600.2225 -381.6623 455591.3135 -14.8779 -15.5459 SMD 185500 -9.42297 -12.8947 4.45527 0 0 -323.866 PRESSURE: 185500 -11459 -8.19676 -320.236 -8.19676 -11831.4 7.78718 -324.187 15.4507 -13264.5 GPRESSURE: 185500 814.551 45.5021 -95.3109 -84.2873 391.827 114.768 -5.57943 -64.5603 -1223.26 PRESSAVG: 185500 703.241 108.123 -48.4258 108.123 521.67 -11.7417 -50.0897 -3.37634 -1143.15 GPRESSAVG: 185500 710.469 117.029 -32.6267 101.072 506.236 -18.6472 -56.6647 -5.77901 -1141.73 ENERGY: 185500 6382.7828 12214.9485 5071.6824 242.7151 -113743.4431 1129.0129 1.9323 0.0000 35300.3390 -53400.0301 309.2796 -88700.3691 -53210.6981 309.0062 -12184.9461 -5.6267 454334.8359 27.2547 24.9928 SMD 185600 -9.36008 -13.4984 4.41379 0 0 -309.803 PRESSURE: 185600 -11328.1 103.885 -183.534 103.885 -11793.5 176.654 -183.106 178.547 -13393.7 GPRESSURE: 185600 720.701 -148.105 73.4111 -101.531 614.417 378.001 -125.273 153.084 -1200.06 PRESSAVG: 185600 595.321 67.3433 -81.3816 67.3433 580.883 -57.1644 -83.982 -50.4257 -1140.12 GPRESSAVG: 185600 594.201 54.5165 -90.2895 71.2811 569.906 -57.1946 -90.1976 -37.409 -1135.31 ENERGY: 185600 6436.4230 12301.0505 4995.3542 236.3697 -113710.3989 1158.5424 2.8977 0.0000 35169.2326 -53410.5288 308.1309 -88579.7614 -53218.3217 309.0551 -12171.7774 45.0198 454515.5525 12.0269 9.5995 SMD 185700 -9.50007 -13.7943 4.57619 0 0 -366.569 PRESSURE: 185700 -11919.8 289.408 -265.711 289.408 -11742.8 -436.026 -266.865 -435.793 -13174 GPRESSURE: 185700 171.541 42.8212 84.5146 6.24535 676.755 -395.972 -126.271 -139.802 -1238.04 PRESSAVG: 185700 535.485 65.5082 -43.8166 65.5082 504.587 -75.5569 -44.7558 -76.1004 -1086.09 GPRESSAVG: 185700 535.598 73.5368 -42.0965 56.1974 521.925 -62.6569 -37.4922 -88.8231 -1088.15 ENERGY: 185700 6480.2931 12082.4093 5025.3016 240.5370 -113501.6921 1008.3195 2.5323 0.0000 35284.9559 -53377.3435 309.1448 -88662.2993 -53189.3662 308.3372 -12278.8530 -129.9133 454508.7708 -15.3407 -10.2079 SMD 185800 -9.85776 -13.7624 4.82235 0 0 -452.431 PRESSURE: 185800 -11337.9 -68.1428 -306.701 -68.1428 -11343.4 -225.17 -311.303 -217.795 -13102 GPRESSURE: 185800 609.335 -9.6107 -143.608 -105.288 550.883 -138.023 -342.981 -52.0081 -1211.7 PRESSAVG: 185800 618.044 96.5935 -61.1453 96.5935 533.805 -70.6343 -65.904 -66.3766 -1182.28 GPRESSAVG: 185800 617.482 86.3145 -62.5028 111.204 523.84 -84.9808 -71.1923 -61.6532 -1182.43 ENERGY: 185800 6440.0021 12034.3615 5030.7466 263.3575 -113518.3244 1220.9479 1.1067 0.0000 35081.9875 -53445.8147 307.3666 -88527.8022 -53262.5411 308.4305 -11927.8088 -17.1617 455057.4609 -10.1450 -13.7024 SMD 185900 -9.17232 -13.9958 4.79241 0 0 -442.376 PRESSURE: 185900 -11931.7 254.886 -308.962 254.886 -11682.7 -190.44 -306.724 -186.928 -13636.8 GPRESSURE: 185900 533.359 295.42 -305.795 90.0704 483.888 -98.6721 -171.793 -119.596 -1163.81 PRESSAVG: 185900 645.801 40.4908 -33.2257 40.4908 437.314 -97.143 -36.5414 -90.6282 -1131.27 GPRESSAVG: 185900 651.083 46.8874 -43.0337 32.9867 443.106 -92.0587 -30.0336 -89.0838 -1129.65 ENERGY: 185900 6557.8966 12268.4562 4932.4770 246.0197 -113649.7195 1196.4379 1.4646 0.0000 35042.1302 -53404.8375 307.0174 -88446.9677 -53221.2321 308.2587 -12417.0847 -48.8529 456049.4306 -16.0526 -11.8204 SMD 186000 -9.34283 -13.2235 4.25122 0 0 -254.718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 186000 -11521.1 -58.1412 86.1431 -58.1412 -11794.7 -142.034 86.7837 -145.444 -13243.5 GPRESSURE: 186000 876.417 -14.8765 52.6967 -134.816 565.687 -174.771 -4.04819 -61.0519 -950.605 PRESSAVG: 186000 579.589 59.8374 -51.5831 59.8374 562.231 21.7769 -51.2541 20.9673 -1127.62 GPRESSAVG: 186000 576.669 68.9781 -48.8206 64.7909 566.982 20.2574 -53.941 20.3122 -1126.03 TIMING: 186000 CPU: 4239.9, 0.0228755/step Wall: 4239.9, 0.0228755/step, 36.9439 hours remaining, 175.324219 MB of memory 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 6458.9109 12323.8666 5037.0754 265.0346 -113907.4682 1382.4253 1.2204 0.0000 35093.1458 -53345.7891 307.4643 -88438.9349 -53165.8740 308.7326 -12186.4449 163.8328 455415.1321 4.7350 5.8737 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 -9.70729 -13.2656 4.64045 0 0 -390.281 PRESSURE: 186100 -12240.7 364.52 -165.568 364.52 -11549.3 -188.033 -163.689 -187.06 -13625.8 GPRESSURE: 186100 181.604 174.775 -142.924 319.118 768.873 -170.514 -155.097 35.4494 -1244.41 PRESSAVG: 186100 571.099 51.6006 -0.565167 51.6006 574.897 18.8206 -1.16072 20.6219 -1124.33 GPRESSAVG: 186100 572.916 48.1496 1.54325 42.7344 562.49 21.3084 -9.91526 16.1383 -1121.1 ENERGY: 186100 6440.1337 12268.1250 4984.0106 237.6717 -113739.1967 1188.3425 1.6597 0.0000 35255.9242 -53363.3292 308.8905 -88619.2535 -53176.1156 308.9503 -12471.9621 -97.9791 455031.3321 7.2235 4.7695 SMD 186200 -9.99406 -13.6152 4.74917 0 0 -428.398 PRESSURE: 186200 -11673.5 529.685 152.533 529.685 -12034.1 -328.288 160.848 -315.35 -12930.4 GPRESSURE: 186200 821.951 312.357 169.074 181.029 627.911 -261.941 341.419 -111.689 -623.27 PRESSAVG: 186200 517.376 160.003 -28.3681 160.003 664.928 -50.5078 -24.9533 -44.594 -1102.68 GPRESSAVG: 186200 514.918 155.224 -31.6953 167.176 677.737 -60.9243 -22.7745 -26.9737 -1104.99 ENERGY: 186200 6385.5318 12251.7583 4979.4658 246.8284 -113577.7933 1267.6598 1.7641 0.0000 35123.3151 -53321.4700 307.7286 -88444.7850 -53135.0131 308.2915 -12212.6749 275.5307 455344.6980 26.5417 29.2211 SMD 186300 -9.93591 -14.0459 4.62413 0 0 -385.306 PRESSURE: 186300 -11652.1 -95.9463 -260.934 -95.9463 -11875.2 115.356 -262.148 118.134 -13120.9 GPRESSURE: 186300 718.958 29.4866 -118.042 -197.655 710.346 172.031 34.06 233.719 -1145.93 PRESSAVG: 186300 523.717 69.9944 21.8664 69.9944 466.353 -63.3746 26.1313 -54.4405 -956.701 GPRESSAVG: 186300 518.938 69.4276 28.7407 75.2669 460.698 -57.4653 28.8972 -66.3713 -966.154 ENERGY: 186300 6468.8271 12217.2636 5022.6322 249.9741 -113711.6965 1309.0496 1.7909 0.0000 35161.1325 -53281.0265 308.0600 -88442.1590 -53092.7230 308.8307 -12216.0742 94.4572 455939.7288 11.1231 4.4941 SMD 186400 -10.3023 -13.9865 4.66062 0 0 -398.331 PRESSURE: 186400 -12079.7 311.114 -228.54 311.114 -11892.3 97.598 -228.989 105.564 -13939.8 GPRESSURE: 186400 259.463 295.113 -55.8611 100.665 553.185 47.004 23.8555 -42.8923 -1614.49 PRESSAVG: 186400 567.741 2.42481 107.384 2.42481 579.138 -51.2584 105.447 -46.2711 -1203.24 GPRESSAVG: 186400 566.383 13.3503 111.78 -2.71197 580.286 -42.0294 98.8766 -56.0872 -1196.12 ENERGY: 186400 6341.1236 12277.3200 5018.4376 261.0110 -113627.4312 1008.7290 2.7989 0.0000 35412.9827 -53305.0284 310.2665 -88718.0111 -53114.4893 309.1761 -12637.2797 -267.2808 455012.1651 -18.7864 -16.4828 SMD 186500 -10.2176 -13.769 4.84524 0 0 -462.814 PRESSURE: 186500 -11421.7 547.422 -72.0119 547.422 -11774.3 -41.8564 -72.126 -23.3166 -12915.6 GPRESSURE: 186500 716.719 235.562 -19.9018 136.692 711.986 -49.1182 266.67 -48.4812 -982.241 PRESSAVG: 186500 520.109 226.533 67.0935 226.533 618.751 67.3095 67.6141 79.2562 -1117.62 GPRESSAVG: 186500 521.616 217.238 57.4986 230.57 622.421 52.4687 69.0384 92.1977 -1115.95 ENERGY: 186500 6390.8283 12222.5690 5024.6494 246.2639 -113715.8249 1315.1087 1.6263 0.0000 35198.4151 -53316.3642 308.3866 -88514.7794 -53127.8505 309.4889 -12037.1826 148.8213 454662.4093 7.0814 9.3633 SMD 186600 -10.0556 -13.8288 4.93055 0 0 -492.798 PRESSURE: 186600 -11717.1 -197.433 298.361 -197.433 -11446.9 -151.869 294.634 -134.224 -13103.8 GPRESSURE: 186600 566.568 -169.359 266.813 -117.624 840.666 -250.299 270.105 -148.292 -975.261 PRESSAVG: 186600 535.367 30.4408 89.9725 30.4408 490.102 22.249 90.5702 37.9204 -1131.82 GPRESSAVG: 186600 534.325 31.9274 93.7368 22.998 481.771 36.4586 85.9548 14.2675 -1132.44 ENERGY: 186600 6373.2924 12178.6915 5071.0081 235.2899 -113400.1851 1090.8311 1.4365 0.0000 35235.9807 -53213.6551 308.7157 -88449.6358 -53022.3866 308.4908 -12089.2699 143.9913 455899.9275 -35.4505 -38.7826 SMD 186700 -9.84157 -13.681 4.62249 0 0 -386.126 PRESSURE: 186700 -11559.3 -116.699 173.21 -116.699 -11734.4 -105.925 160.013 -99.4294 -13223.8 GPRESSURE: 186700 797.218 -241.632 57.0362 -0.0674537 577.046 -6.03021 162.827 -83.5287 -1070.16 PRESSAVG: 186700 594.654 -7.68434 45.4728 -7.68434 573.734 11.6247 36.4588 20.4941 -1214.96 GPRESSAVG: 186700 595.145 -6.901 39.5939 -6.92137 576.26 -4.18376 42.5975 32.484 -1215.5 ENERGY: 186700 6355.7824 12156.3088 5035.4717 258.9914 -113721.3990 1341.6788 1.3259 0.0000 35306.7704 -53265.0695 309.3360 -88571.8399 -53070.9921 309.7511 -12172.5383 101.3688 455092.1204 -15.5237 -14.6994 SMD 186800 -9.92748 -13.3563 4.9262 0 0 -491.98 PRESSURE: 186800 -12079.6 -288.528 112.044 -288.528 -11722.9 -238.238 100.582 -220.662 -13094 GPRESSURE: 186800 319.428 98.2344 61.8184 -26.1927 541.012 -166.193 157.163 -171.555 -1123.68 PRESSAVG: 186800 578.857 -12.1085 -28.5554 -12.1085 580.169 27.782 -41.151 39.9531 -1196.11 GPRESSAVG: 186800 578.623 -12.4029 -24.0572 0.0429092 577.724 32.8136 -36.1087 46.949 -1199.07 ENERGY: 186800 6488.9713 12115.9792 5038.3466 252.9113 -113683.1854 1267.1905 1.6379 0.0000 35222.3171 -53295.8317 308.5960 -88518.1488 -53112.0303 309.0134 -12298.8270 -87.7467 455344.9586 -12.3612 -14.2405 SMD 186900 -10.242 -13.2745 4.8329 0 0 -459.916 PRESSURE: 186900 -11910.4 -691.483 214.889 -691.483 -11304.3 194.112 207.187 208.251 -13543.4 GPRESSURE: 186900 524.072 -493.122 175.267 -526.559 839.403 236.156 219.812 157.2 -1156.41 PRESSAVG: 186900 600.634 -97.477 80.7454 -97.477 655.83 27.2801 72.0716 46.2138 -1246.64 GPRESSAVG: 186900 600.593 -107.442 83.1793 -99.3852 654.173 25.2585 70.3841 47.0627 -1246.56 ENERGY: 186900 6434.4280 12081.9271 5013.9470 236.8124 -113427.8515 1305.2312 0.6932 0.0000 35168.7483 -53186.0641 308.1267 -88354.8125 -53008.6010 308.4405 -12252.6804 69.0209 455250.2596 3.2750 2.7352 SMD 187000 -9.83334 -13.7344 4.51454 0 0 -349.667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 187000 -12069.6 -32.3101 331.714 -32.3101 -11681.3 -85.3425 322.275 -62.9168 -14059.6 GPRESSURE: 187000 -204.065 -104.59 109.451 -33.9926 322.782 -15.5631 161.893 186.721 -2062.59 PRESSAVG: 187000 506.343 -107.696 187.397 -107.696 693.354 -70.9782 178.428 -51.9499 -1200.22 GPRESSAVG: 187000 498.362 -113.241 177.038 -120.28 685.834 -66.586 187.59 -50.3989 -1193.09 TIMING: 187000 CPU: 4262.71, 0.0228056/step Wall: 4262.71, 0.0228056/step, 36.8248 hours remaining, 175.324219 MB of memory 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 6364.2786 12243.3004 5033.4409 242.8917 -113189.9081 910.3360 1.5069 0.0000 35223.3725 -53170.7811 308.6053 -88394.1536 -52976.3837 308.9788 -12603.4777 -647.9569 456153.7577 -0.1754 -2.9644 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 -9.87502 -13.4518 4.69381 0 0 -412.293 PRESSURE: 187100 -10993.2 -191.195 96.3053 -191.195 -11169.9 -238.134 85.8425 -218.956 -12485.3 GPRESSURE: 187100 766.013 38.9007 159.428 63.4758 1078.67 38.6443 172.244 -57.0952 -723.69 PRESSAVG: 187100 405.238 -61.9626 108.305 -61.9626 659.772 -77.5125 96.492 -56.1933 -1093.2 GPRESSAVG: 187100 409.533 -53.936 119.54 -47.794 674.44 -75.037 89.718 -58.0544 -1097.41 ENERGY: 187100 6303.4137 12196.9690 5033.2480 254.0044 -113381.8663 1244.1818 1.9710 0.0000 35257.5218 -53090.5568 308.9045 -88348.0786 -52899.6835 308.1427 -11549.4533 373.6625 454849.6907 -9.3956 -4.4781 SMD 187200 -9.45231 -12.4142 4.58668 0 0 -375.424 PRESSURE: 187200 -11486.7 -191.592 419.868 -191.592 -12196 -93.6317 408.165 -80.3723 -13405.6 GPRESSURE: 187200 636.06 60.0295 395.331 56.9095 458.444 -10.9693 426.591 111.288 -1360.44 PRESSAVG: 187200 514.6 -61.3915 192.449 -61.3915 511.353 -129.104 183.041 -112.928 -1098.66 GPRESSAVG: 187200 524.695 -50.7887 190.677 -58.5418 525.108 -126.539 180.313 -114.151 -1105.91 ENERGY: 187200 6423.4288 12273.1278 5068.9291 245.1132 -113569.4843 1283.8129 0.9226 0.0000 35165.5572 -53108.5927 308.0987 -88274.1499 -52921.7794 309.0352 -12362.7313 -88.6467 453709.9149 -24.2340 -18.7021 SMD 187300 -9.7079 -13.0605 4.7919 0 0 -447.064 PRESSURE: 187300 -11695.9 146.937 225.5 146.937 -11530.3 -258.443 212.234 -241.667 -13245.8 GPRESSURE: 187300 665.578 -53.1809 36.1076 5.81276 774.302 -210.16 239.3 -67.5741 -1171.95 PRESSAVG: 187300 552.384 -21.4514 199.257 -21.4514 597.479 -53.2392 185.437 -35.7243 -1136.57 GPRESSAVG: 187300 552.747 -26.0069 197.946 -39.5045 590.533 -64.8931 186.252 -36.3186 -1130.63 ENERGY: 187300 6338.3681 12173.5358 4967.0600 258.8510 -113193.1826 935.6757 1.3345 0.0000 35301.5406 -53216.8170 309.2901 -88518.3575 -53030.2232 309.4369 -12157.3686 89.3111 454905.1140 4.4297 4.2181 SMD 187400 -9.78435 -14.105 4.43358 0 0 -322.932 PRESSURE: 187400 -12293 291.974 -264.869 291.974 -11696.2 -253.251 -280.356 -238.812 -13244.5 GPRESSURE: 187400 157.044 57.9817 -318.586 112.061 791.374 -210.681 -147.544 78.1158 -1172.31 PRESSAVG: 187400 558.467 -7.81721 78.3237 -7.81721 605.612 -106.213 62.1015 -91.688 -1110.97 GPRESSAVG: 187400 557.128 -14.0034 74.6218 -5.46265 606.854 -101.424 63.02 -93.4713 -1112.72 ENERGY: 187400 6413.8655 12291.4971 5042.9068 268.3215 -113441.2227 1223.8803 2.5478 0.0000 34853.6036 -53344.6000 305.3656 -88198.2036 -53163.8860 308.2573 -12411.2165 -74.6304 456265.1338 17.7032 17.0862 SMD 187500 -9.96209 -14.1744 4.67386 0 0 -406.75 PRESSURE: 187500 -11677.6 -97.7549 -16.342 -97.7549 -11747 -271.601 -31.7932 -257.43 -13258.6 GPRESSURE: 187500 1006.41 -131.245 291.689 -140.684 945.028 -153.271 22.8733 -228.693 -971.55 PRESSAVG: 187500 656.264 -68.5724 78.89 -68.5724 514.562 -58.9568 64.9321 -46.8868 -1147.8 GPRESSAVG: 187500 648.811 -70.1124 82.9542 -63.4788 516.032 -58.9994 75.5278 -48.3001 -1147.64 ENERGY: 187500 6378.4475 12173.1164 4948.5256 252.9148 -113588.8083 1372.3600 2.9208 0.0000 35153.0304 -53307.4928 307.9890 -88460.5232 -53122.8917 308.7980 -12227.6995 326.6287 454690.6737 7.6758 5.7329 SMD 187600 -9.66702 -13.5228 4.6767 0 0 -408.086 PRESSURE: 187600 -11347.3 -307.405 307.775 -307.405 -12113.5 3.2207 300.407 22.1573 -13251.2 GPRESSURE: 187600 900.661 -153.087 303.613 -279.967 524.313 -71.7013 392.628 17.4778 -993.583 PRESSAVG: 187600 603.142 -72.8497 66.7365 -72.8497 446.735 -57.5142 56.2671 -38.9112 -1078.18 GPRESSAVG: 187600 600.156 -62.972 69.9993 -69.7122 442.652 -70.4053 39.891 -35.8807 -1081.04 ENERGY: 187600 6387.0400 12272.1764 4995.8804 240.9086 -113612.0392 1222.5883 2.4762 0.0000 35242.3467 -53248.6226 308.7715 -88490.9693 -53062.2094 309.1052 -12237.3393 143.7972 454052.4379 -9.4354 -12.7435 SMD 187700 -9.87763 -13.8298 4.94468 0 0 -501.527 PRESSURE: 187700 -11375.1 7.60902 -7.62899 7.60902 -11290.6 -250.958 -14.1753 -237.982 -13108.1 GPRESSURE: 187700 909.111 14.6576 57.6528 -34.4195 669.616 -264.705 82.1116 -239.531 -1115.38 PRESSAVG: 187700 627.89 -143.073 -17.9842 -143.073 611.312 -30.209 -25.0759 -14.1165 -1175.84 GPRESSAVG: 187700 622.382 -141.494 -24.0795 -145.127 594.686 -20.2744 -11.6499 -17.9701 -1164.75 ENERGY: 187700 6326.0920 12193.5951 4974.1725 247.6147 -113335.9602 1157.9647 1.7832 0.0000 35231.2702 -53203.4678 308.6745 -88434.7381 -53017.9350 309.0701 -11924.5919 154.4500 454707.2685 21.1210 17.4394 SMD 187800 -10.0485 -14.029 4.65157 0 0 -400.05 PRESSURE: 187800 -11914.7 -75.2641 67.4729 -75.2641 -11796.7 -407.424 64.5293 -388.074 -13166.3 GPRESSURE: 187800 354.193 -55.7517 265.29 -207.465 350.304 -339.706 156.375 -213.213 -1255.47 PRESSAVG: 187800 545.348 -57.7808 67.0127 -57.7808 573.946 -169.645 60.5454 -154.365 -1214.3 GPRESSAVG: 187800 559.134 -60.9019 79.0155 -57.8913 583.604 -170.887 38.7216 -141.774 -1220.06 ENERGY: 187800 6422.1938 12303.7676 4960.7345 233.9717 -113287.6804 969.5074 2.7699 0.0000 35271.7253 -53123.0103 309.0289 -88394.7356 -52935.7284 308.9116 -12292.5415 -183.6558 455150.9687 -31.6686 -25.7732 SMD 187900 -10.2141 -13.6509 4.27091 0 0 -268.157 PRESSURE: 187900 -11410 -165.675 -415.889 -165.675 -11333.1 -431.643 -416.849 -417.615 -12566 GPRESSURE: 187900 766.188 44.987 -177.873 31.2442 604.118 -255.774 -250.807 -232.484 -696.208 PRESSAVG: 187900 584.508 -90.0963 -32.6298 -90.0963 499.37 -118.764 -33.6835 -103.862 -1059.76 GPRESSAVG: 187900 585.258 -80.2847 -38.1681 -89.0856 502.285 -105.627 -16.4451 -110.42 -1064.6 ENERGY: 187900 6371.8853 12240.9881 4976.4164 239.9742 -113315.3713 1047.9567 1.6234 0.0000 35192.5104 -53244.0167 308.3349 -88436.5271 -53061.1210 310.0086 -11769.7020 224.6995 455274.5030 8.0408 7.6464 SMD 188000 -10.2138 -13.4696 4.43551 0 0 -325.685 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 188000 -11603.2 -355.749 -531.501 -355.749 -12104.8 -228.549 -536.062 -217.926 -12890.7 GPRESSURE: 188000 423.173 -440.925 -260.223 -88.9459 399.979 -188.515 -216.451 -93.0479 -750.857 PRESSAVG: 188000 469.796 -31.5295 -11.1756 -31.5295 453.552 -81.8925 -15.8787 -71.0138 -937.395 GPRESSAVG: 188000 475.163 -36.2476 -11.0585 -27.7069 448.521 -91.2831 -24.5603 -69.6864 -935.704 TIMING: 188000 CPU: 4285.46, 0.0227574/step Wall: 4285.46, 0.0227574/step, 36.7405 hours remaining, 175.324219 MB of memory 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 6373.0799 12348.6037 4971.0097 226.8558 -113316.9332 896.2620 1.7755 0.0000 35242.1435 -53257.2031 308.7697 -88499.3466 -53065.6388 308.5385 -12199.5575 24.0983 455475.7298 -4.6826 -4.0065 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 -9.97708 -13.8956 4.60002 0 0 -383.183 PRESSURE: 188100 -11764.2 -66.5017 -355.076 -66.5017 -11861.6 30.2394 -359.496 39.2932 -13393.1 GPRESSURE: 188100 432.892 100.442 -254.19 -166.838 240.992 141.397 -132.384 -5.04799 -1123.69 PRESSAVG: 188100 580.963 -29.4451 -74.5488 -29.4451 401.617 -117.17 -78.4014 -106.649 -986.276 GPRESSAVG: 188100 581.471 -36.4421 -71.1572 -39.3066 402.348 -109.79 -63.0595 -117.903 -987.317 ENERGY: 188100 6388.4810 12176.8376 5013.5741 241.8417 -113260.3490 1026.2936 0.9932 0.0000 35207.7209 -53204.6069 308.4682 -88412.3277 -53011.7201 309.1315 -12339.6241 -149.9344 455991.3324 -1.2318 -1.1661 SMD 188200 -10.1194 -13.3227 4.52408 0 0 -357.15 PRESSURE: 188200 -11566 159.948 -200.512 159.948 -12177 -28.4084 -195.906 -17.9054 -13563.2 GPRESSURE: 188200 548.933 -120.635 -15.0892 0.816049 216.273 52.103 -123.304 -125.691 -1274.33 PRESSAVG: 188200 598.595 -3.01048 -117.541 -3.01048 486.324 -88.3007 -119.738 -82.5534 -1074.83 GPRESSAVG: 188200 598.401 -7.68597 -127.635 -0.470268 482.157 -97.0359 -126.597 -68.681 -1070.58 ENERGY: 188200 6406.9618 12244.7612 4992.3321 254.1380 -113375.9743 882.9125 0.3394 0.0000 35456.3281 -53138.2013 310.6463 -88594.5294 -52945.7799 308.9677 -12435.4109 -169.7080 455842.5184 3.3640 3.3254 LDB: ============= START OF LOAD BALANCING ============== 4298.68 LDB: ============== END OF LOAD BALANCING =============== 4298.68 SMD 188300 -10.1289 -13.079 4.83614 0 0 -465.906 PRESSURE: 188300 -11347.5 -257.132 -377.801 -257.132 -11935.5 96.471 -371.438 105.911 -13260.1 GPRESSURE: 188300 763.284 -208.218 -137.776 -145.026 435.606 -134.676 27.1238 80.118 -1251.96 PRESSAVG: 188300 611.256 -58.4509 5.48213 -58.4509 488.203 -68.0474 10.9281 -58.5136 -1100.9 GPRESSAVG: 188300 608.511 -54.3218 10.2233 -53.1596 491.372 -70.4021 5.50761 -65.5437 -1101.19 ENERGY: 188300 6451.8185 12244.4605 4998.8425 259.4817 -113566.1850 1217.3068 1.3158 0.0000 35190.7791 -53202.1801 308.3197 -88392.9592 -53013.5652 308.5431 -12181.0427 -17.6900 455648.1473 -0.4819 -0.4346 LDB: ============= START OF LOAD BALANCING ============== 4300.94 LDB: TIME 4300.94 LOAD: AVG 1.56018 MAX 1.61108 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28206 LDB: TIME 4300.94 LOAD: AVG 1.56018 MAX 1.61108 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28206 LDB: ============== END OF LOAD BALANCING =============== 4300.94 SMD 188400 -10.1126 -13.4492 4.53365 0 0 -361.17 PRESSURE: 188400 -12019.1 -660.108 465.198 -660.108 -12115.8 -257.275 469.903 -253.778 -13544.8 GPRESSURE: 188400 266.519 -393.601 372.138 -385.484 163.441 -173.073 481.902 -47.4036 -1628.24 PRESSAVG: 188400 598.731 -26.9422 -24.6734 -26.9422 467.483 -106.836 -20.3674 -97.1834 -1089.42 GPRESSAVG: 188400 602.914 -22.4964 -24.9081 -32.0539 463.307 -100.445 -25.8965 -94.0762 -1082.44 ENERGY: 188400 6447.7818 12277.5126 4983.1693 256.4643 -113103.0228 853.2167 1.0251 0.0000 35188.2061 -53095.6469 308.2972 -88283.8530 -52899.6818 308.9781 -12559.9105 -399.4260 456223.8462 -7.7340 -5.4071 SMD 188500 -9.978 -13.4828 4.52355 0 0 -358.009 PRESSURE: 188500 -11683.1 -49.4397 -19.727 -49.4397 -11591.7 -302.027 -15.8387 -300.082 -13143.3 GPRESSURE: 188500 743.217 -4.70044 -73.7561 212.443 649.909 99.2675 134.73 -175.265 -784.663 PRESSAVG: 188500 659.401 -7.11992 -21.7429 -7.11992 457.716 -91.9708 -17.5928 -90.6243 -1091.69 GPRESSAVG: 188500 662.684 -0.84458 -18.6637 -14.4465 461.716 -88.6369 -17.8743 -86.9009 -1092.17 ENERGY: 188500 6377.7339 12370.0574 4991.1700 243.9609 -113547.6096 1340.2224 0.7273 0.0000 35130.6327 -53093.1049 307.7928 -88223.7377 -52907.3875 309.1575 -12139.3734 202.8213 454415.6201 8.4761 10.7435 SMD 188600 -9.88317 -13.8166 4.63945 0 0 -398.617 PRESSURE: 188600 -11783.1 -196.198 -104.822 -196.198 -11610.4 -426.5 -103.982 -418.048 -13131.5 GPRESSURE: 188600 771.127 -107.346 27.5624 -196.258 739.754 -79.6555 -124.46 -245.551 -748.548 PRESSAVG: 188600 694.903 -83.0969 -75.4304 -83.0969 497.256 -133.092 -74.6083 -128.632 -1175.84 GPRESSAVG: 188600 687.991 -95.2254 -73.5086 -77.3315 496.302 -138.049 -70.6114 -129.911 -1183.82 ENERGY: 188600 6358.3969 12190.4492 4953.8912 245.9926 -113464.9117 1215.4373 0.3912 0.0000 35350.7325 -53149.6207 309.7211 -88500.3532 -52960.7298 309.8507 -12174.9709 254.1111 454259.8948 5.4397 0.1583 SMD 188700 -9.75237 -13.4852 4.76569 0 0 -442.82 PRESSURE: 188700 -12330.3 -54.4857 -255.009 -54.4857 -12277.3 -368.307 -249.926 -358.08 -13759.7 GPRESSURE: 188700 212.004 -163.728 -55.0445 83.738 160.143 -311.029 -92.8814 -162.193 -1125.88 PRESSAVG: 188700 746.071 0.588271 -39.3916 0.588272 471.273 -92.5609 -35.6992 -84.3565 -1125.84 GPRESSAVG: 188700 737.581 -1.37686 -47.5416 -3.46984 461.383 -95.8227 -34.9637 -84.1172 -1125.14 ENERGY: 188700 6421.4346 12277.2695 4966.1178 262.3109 -113502.8427 1083.5988 0.4122 0.0000 35345.9917 -53145.7072 309.6796 -88491.6989 -52957.1356 309.2779 -12789.1285 -251.2435 454914.5967 30.5023 24.6065 SMD 188800 -9.51671 -13.5177 4.84967 0 0 -472.343 PRESSURE: 188800 -11256.7 218.222 -457.764 218.222 -11633.2 -175.191 -457.772 -171.301 -13583.8 GPRESSURE: 188800 722.949 -36.1395 -124.927 208.146 322.997 -146.593 -157.119 -166.591 -1000.33 PRESSAVG: 188800 538.252 35.6305 -33.9487 35.6305 568.456 -36.614 -31.8621 -30.9059 -1077.79 GPRESSAVG: 188800 540.774 23.8546 -36.7101 51.7094 576.045 -34.1028 -30.6829 -37.0699 -1075.49 ENERGY: 188800 6318.8215 12225.7582 4961.2759 257.8376 -113259.0496 974.7462 1.2123 0.0000 35482.4073 -53036.9906 310.8748 -88519.3979 -52850.4931 308.9033 -12157.8911 15.2052 455254.4035 9.6409 13.7771 SMD 188900 -9.91592 -13.73 4.61065 0 0 -389.656 PRESSURE: 188900 -10938.8 -144.234 -515.6 -144.234 -11546.3 -95.0299 -507.951 -82.9884 -13004 GPRESSURE: 188900 908.322 -214.231 -260.529 -253.493 360.7 12.8554 -314.468 -16.7924 -1094.26 PRESSAVG: 188900 542.084 -64.5078 -51.1475 -64.5078 525.129 -38.1968 -44.6791 -30.788 -1124.82 GPRESSAVG: 188900 545.294 -50.0756 -42.2782 -73.9005 527.045 -29.5678 -49.2273 -33.6858 -1129.58 ENERGY: 188900 6440.6028 12285.3182 5010.1103 264.6169 -113439.7464 1098.5937 1.9449 0.0000 35260.8911 -53077.6686 308.9340 -88338.5597 -52899.5943 309.6311 -11829.6681 58.2536 454670.3212 -19.2010 -19.0810 SMD 189000 -10.4307 -14.0725 4.74646 0 0 -437.184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 189000 -12014.2 -26.446 -48.5517 -26.446 -11927.7 -64.1318 -48.1031 -58.8736 -13486.3 GPRESSURE: 189000 178.16 15.6718 82.6713 83.9074 132.475 -106.121 -19.8841 -82.446 -1446.61 PRESSAVG: 189000 619.833 -99.7226 -74.4143 -99.7226 451.541 -150.745 -73.3554 -142.086 -1061.22 GPRESSAVG: 189000 628.763 -110.626 -83.4644 -91.2591 457.428 -157.163 -77.2733 -135.34 -1047.08 TIMING: 189000 CPU: 4308.22, 0.0227596/step Wall: 4308.22, 0.0227596/step, 36.7377 hours remaining, 175.324219 MB of memory 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 6472.9242 12322.2366 5048.0251 267.6879 -113425.7513 1001.1621 1.4531 0.0000 35138.0639 -53174.1984 307.8579 -88312.2624 -52982.6879 309.3385 -12476.0814 -378.6574 455068.8532 3.3855 13.0360 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 -10.479 -14.1259 4.45231 0 0 -335.345 PRESSURE: 189100 -11998 283.472 -242.609 283.472 -11672.5 -157.92 -239.827 -155.758 -13780.8 GPRESSURE: 189100 370.669 271.256 -51.7655 199.304 473.012 -61.2363 -175.697 -165.45 -1470.28 PRESSAVG: 189100 609.198 38.6326 33.5739 38.6326 533.178 -28.9342 36.013 -24.3821 -1109.54 GPRESSAVG: 189100 610.417 51.5271 41.6475 24.394 530.55 -26.2349 46.0213 -30.5244 -1114.85 ENERGY: 189100 6322.6372 12322.5247 5014.4411 255.8881 -113370.1020 962.6507 1.0389 0.0000 35403.7289 -53087.1925 310.1855 -88490.9213 -52893.7749 308.9791 -12483.7718 -208.8667 455558.3841 10.9448 8.7044 SMD 189200 -10.0344 -14.0923 4.33064 0 0 -293.424 PRESSURE: 189200 -11951.1 -51.1906 135.564 -51.1906 -11654.3 -146.129 133.174 -147.662 -12939.7 GPRESSURE: 189200 393.895 -8.35121 56.1925 -35.0482 471.771 -172.152 -31.8 24.0984 -912.787 PRESSAVG: 189200 460.236 -0.869148 -56.0351 -0.869148 624.88 -96.2342 -54.9506 -95.1805 -1198.34 GPRESSAVG: 189200 447.097 -19.9575 -55.1388 8.72556 622.583 -100.341 -54.5644 -88.4095 -1199.6 ENERGY: 189200 6407.9208 12296.5234 5061.6278 239.2896 -113282.7249 915.1691 0.9889 0.0000 35207.7806 -53153.4245 308.4687 -88361.2051 -52966.7715 309.1288 -12181.6949 -15.7070 454473.6028 -37.7406 -43.3050 SMD 189300 -10.3286 -14.122 4.46693 0 0 -341.117 PRESSURE: 189300 -11713.1 -317.439 243.178 -317.439 -11510.7 -193.434 246.107 -193.087 -12964.8 GPRESSURE: 189300 788.736 -127.993 157.138 -97.7826 724.779 -80.1825 42.0024 -24.8923 -782.08 PRESSAVG: 189300 619.053 -117.037 107.668 -117.037 618.511 -105.036 109.817 -107.302 -1107.47 GPRESSAVG: 189300 629.638 -97.6885 100.563 -114.718 618.2 -95.3555 106.939 -116.028 -1114.32 ENERGY: 189300 6390.0763 12352.1925 5033.0542 237.2718 -113468.1375 1251.1220 1.3745 0.0000 35053.2428 -53149.8034 307.1147 -88203.0462 -52959.1831 308.6203 -12062.8551 243.8117 454731.9509 43.3657 44.5072 SMD 189400 -10.0122 -14.0789 4.71361 0 0 -427.159 PRESSURE: 189400 -11191.8 -247.137 -6.63215 -247.137 -11335.3 -154.676 -5.1124 -149.432 -13232.2 GPRESSURE: 189400 924.266 8.19485 165.27 -48.1329 1061.27 -33.1515 89.7466 -82.2181 -881.049 PRESSAVG: 189400 580.113 -136.559 149.295 -136.559 534.401 -30.4195 153.719 -26.9151 -1213.12 GPRESSAVG: 189400 574.039 -138.902 143.057 -139.099 536.766 -40.6516 155.604 -21.6163 -1208.76 ENERGY: 189400 6379.6608 12241.2458 4936.6072 244.8206 -113524.4632 1277.6736 1.9335 0.0000 35341.4443 -53101.0774 309.6398 -88442.5218 -52911.1530 308.9483 -11919.7271 368.1614 455033.1880 -32.8695 -32.6517 SMD 189500 -9.57199 -14.0542 4.43039 0 0 -329.119 PRESSURE: 189500 -11597.7 324.317 55.4709 324.317 -11821.4 23.7516 52.5154 31.6716 -13278.7 GPRESSURE: 189500 427.659 345.46 160.211 242.919 307.455 -27.2293 183.244 64.481 -1087.3 PRESSAVG: 189500 522.522 -115.96 107.139 -115.96 567.528 18.0397 106.95 25.7356 -1044.44 GPRESSAVG: 189500 520.291 -127.353 114.589 -117.265 560.713 20.5815 115.553 20.5283 -1047.17 ENERGY: 189500 6433.1854 12278.8664 5028.8806 250.8143 -113047.8111 1033.2254 0.5276 0.0000 34886.6690 -53135.6424 305.6553 -88022.3114 -52954.4880 308.5505 -12232.6086 -117.3959 456049.7754 15.2032 11.2788 SMD 189600 -9.9123 -14.0645 4.32749 0 0 -293.72 PRESSURE: 189600 -11914.5 0.663949 104.279 0.663949 -11716.1 18.3473 93.4878 26.5909 -12802 GPRESSURE: 189600 688.233 85.1319 138.822 12.4403 730.692 -150.181 169.452 16.0099 -756.343 PRESSAVG: 189600 462.063 -54.3909 188.809 -54.3909 481.552 -82.4849 179.768 -77.8983 -982.948 GPRESSAVG: 189600 468.558 -53.1619 187 -66.8927 485.456 -91.5105 173.06 -71.6005 -978.512 ENERGY: 189600 6454.0610 12162.7017 5029.6332 252.7702 -113757.2170 1304.9295 0.7795 0.0000 35337.4727 -53214.8691 309.6050 -88552.3419 -53028.8718 308.8032 -12144.1972 220.8605 454482.5641 -13.1110 -8.1660 SMD 189700 -10.5675 -14.2755 4.38693 0 0 -314.715 PRESSURE: 189700 -12154.4 -109.411 38.1458 -109.411 -11931.2 107.777 30.6553 111.404 -13002.8 GPRESSURE: 189700 310.701 -72.8541 -36.3196 -55.876 564.24 -89.3133 85.2016 152.182 -1165.44 PRESSAVG: 189700 485.332 -84.4087 66.6661 -84.4087 449.978 -133.666 57.5847 -129.949 -954.284 GPRESSAVG: 189700 480.074 -79.7801 69.9896 -73.467 451.174 -126.287 57.8244 -135.417 -956.423 ENERGY: 189700 6382.7958 12363.6430 5021.6392 257.8832 -113680.4418 1228.4814 0.4879 0.0000 35138.7248 -53286.7866 307.8637 -88425.5114 -53105.1047 308.7718 -12362.7825 -96.8327 455381.0945 -6.3246 -8.3918 SMD 189800 -10.4611 -14.3382 4.44984 0 0 -336.917 PRESSURE: 189800 -11978 -113.342 183.982 -113.342 -11769.6 -149.938 177.514 -143.834 -12923.7 GPRESSURE: 189800 498.956 48.2485 124.435 26.5211 627.599 -145.557 42.7507 -94.5157 -1141.88 PRESSAVG: 189800 488.808 -99.8391 166.229 -99.8391 418.488 -52.8816 161.093 -44.2571 -888.645 GPRESSAVG: 189800 482.69 -100.539 166.136 -101.748 411.272 -57.6071 160.474 -39.1867 -888.731 ENERGY: 189800 6340.4840 12187.6128 4987.7078 268.3236 -113441.4486 1130.0623 0.4370 0.0000 35198.0420 -53328.7791 308.3834 -88526.8211 -53138.0912 308.5904 -12223.7554 -5.1094 455716.8327 6.2173 1.7437 SMD 189900 -10.0085 -14.0633 4.37207 0 0 -310.25 PRESSURE: 189900 -11942.2 -26.9606 122.697 -26.9606 -12026 -109.378 116.491 -101.361 -12953.3 GPRESSURE: 189900 433.502 130.283 135.27 14.2256 390.234 -159.723 125.394 -225.234 -1181.86 PRESSAVG: 189900 443.9 -7.48617 125.541 -7.48617 589.09 -101.711 119.404 -95.2127 -893.341 GPRESSAVG: 189900 452.131 -2.07447 130.095 -13.5726 588.708 -94.3368 119.067 -98.5307 -901.356 ENERGY: 189900 6363.6457 12184.5909 5015.6064 239.2878 -113560.9686 1191.0050 0.3758 0.0000 35226.0999 -53340.3571 308.6292 -88566.4570 -53150.2705 308.4903 -12307.1610 -119.3748 455132.7358 46.5497 46.4944 SMDTITLE: TS CURRENT_POSITION FORCE SMD 190000 -9.88888 -14.016 4.7181 0 0 -430.803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 190000 -11785.9 -454.934 355.077 -454.934 -12011.1 -28.2877 355.198 -22.8927 -12863.7 GPRESSURE: 190000 476.772 5.44669 375.444 -284.083 247.24 7.66798 382.618 29.4187 -968.295 PRESSAVG: 190000 480.951 -77.4484 174.915 -77.4484 475.152 -122.915 171.429 -116.973 -1001.81 GPRESSAVG: 190000 479.213 -81.8951 164.361 -62.6017 483.798 -127.214 177.168 -123.391 -999.198 TIMING: 190000 CPU: 4330.96, 0.0227338/step Wall: 4330.96, 0.0227338/step, 36.6898 hours remaining, 175.324219 MB of memory 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 6336.4152 12247.9298 4991.0416 261.5109 -113586.9839 1221.2184 0.4297 0.0000 35165.3525 -53363.0857 308.0969 -88528.4383 -53174.8866 308.4618 -12220.2237 -81.4278 454322.9096 -15.2360 -12.0624 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 -10.1432 -13.6766 4.79141 0 0 -456.619 PRESSURE: 190100 -11626.8 -23.6575 -280.457 -23.6575 -11513.7 -340.273 -276.052 -331.256 -13285.6 GPRESSURE: 190100 746.89 86.4108 94.4981 27.0077 490.244 -46.1939 115.982 -201.811 -1059.74 PRESSAVG: 190100 523.163 -131.526 77.1122 -131.526 581.893 -117.654 78.1587 -112.215 -1094.98 GPRESSAVG: 190100 526.076 -129.447 91.0695 -131.219 571.874 -115.215 77.2102 -104.828 -1086.96 ENERGY: 190100 6431.5341 12286.7996 5041.8996 249.4498 -113586.9401 1045.0313 0.6055 0.0000 35087.0496 -53444.5705 307.4109 -88531.6201 -53265.2547 308.8659 -12142.0217 59.1298 454508.0989 3.3599 3.6636 SMD 190200 -10.1134 -13.9872 4.66661 0 0 -413.611 PRESSURE: 190200 -11723.9 -103.62 -60.4155 -103.62 -11297.3 -487.321 -56.9432 -476.678 -13832.1 GPRESSURE: 190200 675.746 29.7813 14.0671 -32.3534 714.238 -172.71 -23.6123 -308.568 -1389.4 PRESSAVG: 190200 540.586 -36.0633 72.8116 -36.0633 691.032 -116.555 75.4625 -105.589 -1173.67 GPRESSAVG: 190200 541.504 -38.4058 64.8682 -36.1242 687.097 -123.837 69.3462 -95.7819 -1169.46 ENERGY: 190200 6476.5578 12186.3063 5063.7710 244.6612 -113667.4976 1112.3383 0.6643 0.0000 35236.0713 -53347.1273 308.7165 -88583.1986 -53170.0448 308.4166 -12284.4242 0.1957 453782.9505 19.3159 19.7125 SMD 190300 -10.4031 -13.6242 4.53523 0 0 -368.319 PRESSURE: 190300 -11877.6 148.689 -206.299 148.689 -11494.4 -559.649 -206.674 -543.308 -13131.2 GPRESSURE: 190300 537.457 -69.8288 -93.6138 158.844 463.321 -177.689 47.0586 -361.067 -874.274 PRESSAVG: 190300 482.377 -31.9095 78.3982 -31.9095 603.036 -133.838 78.961 -119.474 -1071.42 GPRESSAVG: 190300 484.57 -28.7229 81.3658 -42.9431 616.611 -131.446 82.7205 -126.684 -1072.7 ENERGY: 190300 6437.7924 12194.7293 4970.2998 253.7001 -113852.2519 1259.8929 2.0627 0.0000 35411.7477 -53322.0271 310.2557 -88733.7747 -53140.1634 308.9905 -12167.7195 42.1679 454151.2470 4.6654 9.4941 SMD 190400 -10.2403 -14.1739 4.49264 0 0 -353.871 PRESSURE: 190400 -11620 -868.925 369.115 -868.925 -11764.3 -14.5759 362.544 3.27865 -12966.9 GPRESSURE: 190400 685.08 -628.926 272.049 -444.53 672.128 165.358 222.682 -105.275 -876.688 PRESSAVG: 190400 588.41 -127.242 -22.9851 -127.242 556.04 -93.2103 -25.1511 -76.3619 -1148 GPRESSAVG: 190400 582.326 -126.363 -22.0963 -113.311 554.062 -94.6763 -22.7559 -74.676 -1149.53 ENERGY: 190400 6367.3045 12187.6313 5021.3457 219.7183 -113802.4811 1373.8469 1.5238 0.0000 35327.5873 -53303.5233 309.5183 -88631.1106 -53118.9444 309.6689 -12117.0955 160.1734 454081.1833 -1.1839 -4.3800 SMD 190500 -10.7337 -14.3135 4.51746 0 0 -362.839 PRESSURE: 190500 -11871.3 -452.326 349.645 -452.326 -12419.2 -79.7052 342.375 -60.8796 -13156.2 GPRESSURE: 190500 582.111 -335.053 322.194 -322.173 277.624 45.2382 234.029 -129.187 -935.123 PRESSAVG: 190500 499.866 -139.859 163.832 -139.859 583.776 -2.36332 155.204 17.2289 -1058.46 GPRESSAVG: 190500 506.884 -139.26 157.478 -143.471 589.306 -7.42977 147.648 9.62803 -1068.21 ENERGY: 190500 6368.7477 12160.6753 5026.3687 243.1644 -113466.0052 1068.4327 0.7710 0.0000 35307.5775 -53290.2682 309.3430 -88597.8456 -53104.3841 308.9951 -12482.2392 -25.1293 454480.4991 8.3937 9.3272 SMD 190600 -10.3693 -14.2627 4.5909 0 0 -388.699 PRESSURE: 190600 -11761 -258.801 22.7485 -258.801 -11706.8 -124.251 20.5126 -95.7646 -13097.3 GPRESSURE: 190600 401.256 -290.86 92.2759 -237.73 384.595 70.2184 129.608 -41.5426 -1023.5 PRESSAVG: 190600 586.764 -28.7124 89.1068 -28.7124 444.032 -79.9487 80.78 -56.0688 -1083.43 GPRESSAVG: 190600 577.505 -36.9388 86.1052 -23.6662 435.847 -72.3556 84.2717 -54.466 -1075.5 ENERGY: 190600 6359.6135 12217.4168 5016.8951 249.9989 -113529.6481 1110.2390 1.7168 0.0000 35250.3384 -53323.4296 308.8415 -88573.7679 -53135.0162 308.4194 -12188.3768 -79.2172 454453.8606 -17.5450 -20.7166 SMD 190700 -10.4583 -14.4474 4.46392 0 0 -344.935 PRESSURE: 190700 -12019.1 -133.461 218.763 -133.461 -12179.6 -24.6999 218.728 -4.39387 -12795.5 GPRESSURE: 190700 235.955 -12.4459 71.0427 -130.227 241.234 185.07 240.368 253.935 -912.161 PRESSAVG: 190700 517.818 -71.9205 215.079 -71.9205 573.263 -78.096 213.81 -54.8873 -1037.21 GPRESSAVG: 190700 513.732 -66.2379 225.291 -82.5406 568.367 -82.6253 202.569 -47.7382 -1042.11 ENERGY: 190700 6374.9607 12215.6833 5047.2044 253.5899 -113379.3386 1109.8287 1.0274 0.0000 35092.9134 -53284.1309 307.4623 -88377.0443 -53095.4636 308.5466 -12331.4165 -144.9907 455077.3843 17.9579 13.3301 SMD 190800 -10.2141 -14.2366 4.20894 0 0 -256.704 PRESSURE: 190800 -11521.7 -174.848 597.716 -174.848 -11941.8 -216.864 590.719 -216.807 -13237.6 GPRESSURE: 190800 487.093 -58.9529 352.405 125.116 254.218 -10.7118 379.648 -150.503 -1009.39 PRESSAVG: 190800 480.39 -42.9087 260.724 -42.9087 524.975 32.1682 257.736 41.6311 -1019.63 GPRESSAVG: 190800 490.462 -45.863 246.921 -46.0806 531.873 38.5069 279.555 40.3701 -1020.4 ENERGY: 190800 6388.8183 12159.0511 5008.9745 271.2954 -113483.2987 1098.9961 0.6982 0.0000 35252.6619 -53302.8032 308.8619 -88555.4652 -53109.1079 307.8711 -12233.6796 -89.3595 454496.7360 -4.7566 0.6453 SMD 190900 -9.72242 -13.8021 4.55568 0 0 -377.506 PRESSURE: 190900 -11302.9 -272.391 546.388 -272.391 -11222.3 -84.0574 550.341 -76.3149 -12820.6 GPRESSURE: 190900 650.555 -99.6625 490.524 -139.956 588.02 11.1982 385.547 -109.822 -915.903 PRESSAVG: 190900 416.041 -57.6059 216.194 -57.6059 599.114 -37.1475 214.062 -34.6197 -979.519 GPRESSAVG: 190900 411.656 -52.7499 228.236 -47.0509 601.074 -31.4493 198.279 -44.1765 -973.774 ENERGY: 190900 6400.6439 12071.3201 5053.1994 269.8387 -113265.8700 965.4365 0.6575 0.0000 35194.2847 -53310.4892 308.3504 -88504.7739 -53118.4045 308.2861 -11781.9331 107.5570 455599.4151 11.8788 12.9853 SMD 191000 -9.86176 -13.7425 4.30971 0 0 -292.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 191000 -11650.1 -69.6186 309.17 -69.6186 -11493.5 -57.3714 311.181 -41.8387 -12669 GPRESSURE: 191000 637.23 -198.804 52.7512 9.04256 809.995 -40.5004 62.975 -1.84183 -558.471 PRESSAVG: 191000 437.754 -82.3441 215.011 -82.3441 546.515 39.9208 219.88 47.2666 -1021.57 GPRESSAVG: 191000 439.386 -81.2205 209.972 -88.1838 544.498 22.8371 218.393 53.6815 -1027.84 TIMING: 191000 CPU: 4353.72, 0.0227618/step Wall: 4353.72, 0.0227618/step, 36.7288 hours remaining, 175.324219 MB of memory 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 6455.3739 12097.8803 4995.9444 241.6569 -113417.7918 1220.0697 0.6070 0.0000 35154.6123 -53251.6473 308.0028 -88406.2596 -53061.8166 308.1263 -11937.5237 296.2512 455655.4019 -12.4329 -14.6504 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 -10.2706 -13.8496 4.80383 0 0 -464.409 PRESSURE: 191100 -12350.6 5.94809 451.4 5.94809 -12393.2 -21.1963 445.292 -6.51425 -13735.1 GPRESSURE: 191100 111.281 -85.9094 11.1388 -9.77305 25.7371 -19.6603 243.32 -47.3363 -1540.08 PRESSAVG: 191100 492.066 6.4716 144.593 6.4716 562.362 36.0928 141.335 52.3272 -961.699 GPRESSAVG: 191100 505.69 1.7485 143.818 15.182 555.885 45.8108 145.325 49.6896 -956.277 ENERGY: 191100 6508.4313 12196.5222 5032.9921 238.0627 -113385.0507 904.0037 0.7675 0.0000 35250.4752 -53253.7959 308.8427 -88504.2711 -53062.5576 309.1164 -12826.3255 -467.6860 455368.5399 30.9096 35.0996 SMD 191200 -9.90643 -13.8442 4.56462 0 0 -381.655 PRESSURE: 191200 -12042.3 -27.4855 -51.5164 -27.4855 -11531.1 -178.763 -52.0679 -158.538 -13148.8 GPRESSURE: 191200 407.222 -128.197 -25.1428 14.3535 614.442 -54.6862 -21.4886 -81.9001 -953.886 PRESSAVG: 191200 455.389 -58.1315 198.387 -58.1315 603.873 31.1057 194.416 49.032 -991.24 GPRESSAVG: 191200 443.801 -70.8743 203.833 -67.8491 605.68 28.6809 196.301 64.2631 -995.945 ENERGY: 191200 6431.7371 12128.4483 5006.3914 244.9529 -113531.7688 1191.6857 2.7193 0.0000 35209.3884 -53316.4457 308.4828 -88525.8341 -53135.1454 309.7547 -12240.7485 22.5925 454395.1769 22.6740 17.8455 SMD 191300 -8.93311 -13.7492 4.13323 0 0 -232.141 PRESSURE: 191300 -11605.4 0.825513 277.2 0.825513 -11283.9 -343.695 280.884 -337.868 -13490.5 GPRESSURE: 191300 810.004 -71.759 -202.489 -199.123 1050.58 -128.412 7.33809 -412.636 -935.97 PRESSAVG: 191300 455.041 -16.7313 -60.283 -16.7313 596.357 35.122 -56.6964 51.3232 -993.661 GPRESSAVG: 191300 439.355 -13.9828 -64.0246 -16.969 597.668 34.3267 -55.3643 39.1174 -986.803 ENERGY: 191300 6433.7452 12052.6453 5054.4659 248.8177 -113663.1938 1401.1763 1.0637 0.0000 35218.2772 -53253.0025 308.5606 -88471.2797 -53066.9998 309.5295 -12126.6022 308.2041 453944.7544 19.2456 16.7398 SMD 191400 -8.70268 -13.7518 4.01955 0 0 -192.995 PRESSURE: 191400 -12075.4 366.276 28.5145 366.276 -11813.9 -259.537 25.2844 -256.228 -13728.1 GPRESSURE: 191400 333.773 31.2622 -95.2765 150.001 367.817 -144.354 82.0437 -200.267 -1581.09 PRESSAVG: 191400 528.979 -5.42338 94.4049 -5.42338 656.443 -3.25902 93.7471 0.660603 -1182.33 GPRESSAVG: 191400 535.001 5.8958 91.7793 -13.4588 657.43 -0.169712 89.2224 -1.7391 -1180.11 ENERGY: 191400 6396.8282 12184.0772 5051.1629 249.8269 -113484.4972 1154.9565 0.0653 0.0000 35240.8995 -53206.6806 308.7588 -88447.5802 -53021.4265 308.7501 -12539.1473 -293.1669 454621.9764 1.0301 4.1087 SMD 191500 -9.17646 -13.5039 4.01941 0 0 -193.293 PRESSURE: 191500 -12117.9 37.4715 -66.3208 37.4715 -11840.9 77.271 -65.2772 89.5734 -13022.8 GPRESSURE: 191500 269.569 -71.8505 -31.9718 -170.838 338.06 -29.1659 6.04698 -1.86016 -1060.68 PRESSAVG: 191500 466.411 -108.681 104.803 -108.681 643.026 -95.2689 104.215 -87.7858 -1015.54 GPRESSAVG: 191500 472.2 -114.593 108.072 -98.3033 638.108 -98.1022 104.303 -85.9795 -1023.99 ENERGY: 191500 6309.7080 12115.4094 5038.5628 247.2690 -113112.5749 1001.8854 0.9028 0.0000 35218.1736 -53180.6638 308.5597 -88398.8374 -52996.8842 309.3258 -12327.2086 -151.0184 454736.8004 31.2999 28.7735 SMD 191600 -9.35887 -13.5405 4.33519 0 0 -303.343 PRESSURE: 191600 -12361.3 -140.104 153.775 -140.104 -11743.7 -16.5867 158.564 -7.0888 -13073.4 GPRESSURE: 191600 176.734 -151.486 155.29 -202.94 462.672 -99.981 196.226 -201.236 -847.383 PRESSAVG: 191600 425.911 -83.8969 134.045 -83.8969 566.028 17.9098 135.238 32.9303 -959.582 GPRESSAVG: 191600 426.147 -87.9747 133.978 -88.0372 577.856 14.3747 141.261 33.4643 -965.054 ENERGY: 191600 6383.4179 12214.6560 5017.5065 241.9936 -113138.8496 864.2018 0.3149 0.0000 35290.1835 -53126.5754 309.1906 -88416.7589 -52944.3988 309.8470 -12392.8284 -69.3258 454919.5549 10.7856 12.9828 SMD 191700 -9.58531 -13.7205 4.69119 0 0 -427.362 PRESSURE: 191700 -11472 -292.992 -132.38 -292.992 -11532.9 71.0255 -128.352 86.3809 -12884.1 GPRESSURE: 191700 643.241 -310.172 -15.8353 -214.262 874.469 96.6854 -70.5201 -56.4415 -1024.12 PRESSAVG: 191700 508.7 -186.108 103.436 -186.108 500.703 -12.8882 108.582 3.67727 -987.012 GPRESSAVG: 191700 510.611 -170.213 102.845 -181.581 492.927 -16.2277 103.291 6.44089 -974.697 ENERGY: 191700 6399.9899 12261.4875 5064.5728 260.9078 -113446.5563 1105.6426 0.8193 0.0000 35224.8512 -53128.2853 308.6182 -88353.1365 -52941.5366 309.4245 -11962.9969 164.5287 455952.0932 7.4639 9.6135 SMD 191800 -10.1068 -14.0078 4.57943 0 0 -388.885 PRESSURE: 191800 -11560.3 -67.5371 169.042 -67.5371 -12046 600.819 173.047 615.225 -13198.6 GPRESSURE: 191800 781.779 -118.516 324.138 -4.62203 530.371 379.735 273.978 228.644 -1176.68 PRESSAVG: 191800 501.56 -83.7912 142.174 -83.7912 593.601 80.7085 147.133 93.1644 -1089.78 GPRESSAVG: 191800 501.05 -86.9107 138.355 -85.1196 595.411 78.6429 146.934 89.1733 -1099.76 ENERGY: 191800 6406.7634 12246.5110 5019.3907 247.6033 -113663.1119 1379.6087 0.7219 0.0000 35352.2859 -53010.2270 309.7347 -88362.5129 -52828.3669 309.1561 -12268.3071 45.1565 456322.9095 1.7940 -1.0997 SMD 191900 -10.1228 -14.3746 4.47413 0 0 -352.65 PRESSURE: 191900 -11766.8 -148.039 -388.509 -148.039 -12137.9 450.114 -383.225 458.711 -13255.2 GPRESSURE: 191900 351.906 -152.283 -137.539 -193.374 130.335 246.217 -315.827 192.376 -1196.18 PRESSAVG: 191900 470.882 -149.125 -27.7778 -149.125 562.503 99.0843 -24.2365 111.657 -1025.89 GPRESSAVG: 191900 467.035 -151.188 -16.7435 -150.829 561.661 109.486 -32.8059 119.97 -1024.72 ENERGY: 191900 6473.9299 12293.7433 5056.8763 263.0928 -113362.6789 1116.7744 1.0882 0.0000 35083.1954 -53073.9786 307.3771 -88157.1740 -52884.8725 309.8345 -12386.6334 -237.9778 456758.0157 2.4982 1.3267 SMD 192000 -10.3524 -14.2492 4.59626 0 0 -395.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 192000 -11516.9 -130.592 -72.2118 -130.592 -11517.7 -36.995 -67.0237 -26.0798 -12915.3 GPRESSURE: 192000 378.852 -139.55 45.3805 -190.775 591.559 -0.681571 -107.618 -48.0333 -802.603 PRESSAVG: 192000 454.83 -147.926 -34.4595 -147.926 643.394 82.4241 -32.1219 87.8011 -1085.41 GPRESSAVG: 192000 455.595 -144.745 -37.9911 -152.092 637.834 75.2583 -34.4003 75.0001 -1087.19 TIMING: 192000 CPU: 4376.49, 0.0227747/step Wall: 4376.49, 0.0227747/step, 36.7432 hours remaining, 175.324219 MB of memory 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 6384.7203 12091.7051 5030.2750 240.5020 -113509.7080 1256.1919 0.3999 0.0000 35362.0651 -53143.8487 309.8204 -88505.9138 -52948.0470 309.4347 -11983.3143 55.9358 455747.0031 4.2727 2.0781 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 -10.2786 -14.4681 4.49925 0 0 -362.073 PRESSURE: 192100 -11876.9 1.24839 126.806 1.24839 -11978.8 -28.2761 135.937 -18.7976 -13215.1 GPRESSURE: 192100 63.1374 79.6641 -53.3073 -117.836 186.061 9.69207 84.2764 85.3839 -945.853 PRESSAVG: 192100 541.045 -105.846 12.2078 -105.846 599.081 0.827155 19.3275 12.5617 -1189.26 GPRESSAVG: 192100 540.275 -114.672 16.2255 -103.684 598.876 8.89104 26.1826 25.0444 -1179.07 ENERGY: 192100 6430.1230 12300.2528 5099.3465 249.3769 -113475.6520 1143.7907 0.4259 0.0000 35027.4747 -53224.8616 306.8889 -88252.3363 -53043.3738 309.0871 -12356.9424 -232.2180 455337.7146 -16.3771 -13.3079 SMD 192200 -10.2375 -14.5577 4.64258 0 0 -412.213 PRESSURE: 192200 -12355.2 -172.865 331.975 -172.865 -11732.5 1.11169 335.006 4.45734 -13282.4 GPRESSURE: 192200 40.3702 -62.3957 244.848 -284.046 455.235 44.5919 203.291 42.907 -941.453 PRESSAVG: 192200 474.724 -120.004 -38.2257 -120.004 649.193 -84.1931 -31.9743 -74.5875 -1144.08 GPRESSAVG: 192200 472.74 -129.661 -43.7589 -111.849 658.539 -83.7772 -29.1312 -80.407 -1151.1 ENERGY: 192200 6502.7966 12230.0960 5091.6319 245.5277 -113613.7018 1075.6350 0.1353 0.0000 35247.9068 -53219.9725 308.8202 -88467.8793 -53032.9491 308.8068 -12456.7042 -148.6157 454912.6241 -6.7202 -6.6079 LDB: ============= START OF LOAD BALANCING ============== 4389.79 LDB: ============== END OF LOAD BALANCING =============== 4389.79 SMD 192300 -10.0671 -14.4423 4.52928 0 0 -373.201 PRESSURE: 192300 -11663.2 -133.096 -101.137 -133.096 -11742.9 -178.361 -98.0402 -170.77 -13196.5 GPRESSURE: 192300 654.926 -224.927 -76.6002 -255.719 293.729 -55.7177 65.9309 188.193 -1293.65 PRESSAVG: 192300 476.296 -138.903 -13.7926 -138.903 677.956 65.3201 -10.905 67.304 -1208.37 GPRESSAVG: 192300 482.565 -126.087 -11.7986 -142.372 666.614 61.8273 -3.06463 65.9595 -1208.76 ENERGY: 192300 6453.3848 12256.4005 5065.4272 248.0067 -113689.6422 1151.0438 0.3815 0.0000 35398.3275 -53116.6702 310.1381 -88514.9977 -52930.6020 309.2311 -12200.8684 -114.9985 454900.7401 -18.0386 -19.8608 LDB: ============= START OF LOAD BALANCING ============== 4392.07 LDB: TIME 4392.07 LOAD: AVG 1.56998 MAX 1.61737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29111 LDB: TIME 4392.07 LOAD: AVG 1.56998 MAX 1.61737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29111 LDB: ============== END OF LOAD BALANCING =============== 4392.07 SMD 192400 -10.0026 -14.3552 4.52577 0 0 -372.328 PRESSURE: 192400 -11965.1 -166.658 -246.278 -166.658 -11382.2 -89.5142 -234.111 -82.0473 -13192.7 GPRESSURE: 192400 413.492 -111.804 -85.1211 -108.894 653.806 -97.1676 91.1384 -17.33 -1301.54 PRESSAVG: 192400 529.851 -75.0382 59.848 -75.0382 733.925 -46.2278 65.208 -40.3524 -1189.28 GPRESSAVG: 192400 527.314 -74.1654 63.8189 -71.0766 741.033 -50.8357 66.3715 -36.1977 -1186.18 ENERGY: 192400 6445.4045 12160.8778 5119.7460 238.0195 -113551.7841 1188.6340 0.7281 0.0000 35396.1218 -53002.2525 310.1188 -88398.3742 -52814.9026 310.0710 -12179.9793 -78.0795 454372.7635 24.8306 27.3897 SMD 192500 -10.518 -13.7025 4.73143 0 0 -444.119 PRESSURE: 192500 -11790.8 -261.329 -442.514 -261.329 -11348.2 29.617 -431.671 45.2366 -13082 GPRESSURE: 192500 666.487 -171.872 -54.603 14.029 815.995 188.266 -116.402 331.455 -881.031 PRESSAVG: 192500 513.814 -138.355 9.82075 -138.355 657.792 -2.68567 22.1613 6.29883 -1176.39 GPRESSAVG: 192500 520.177 -137.291 5.2398 -146.874 658.655 -7.58708 14.6361 8.12911 -1177.58 ENERGY: 192500 6412.7486 12195.7834 5048.9636 250.3498 -113474.5840 1274.6167 1.2345 0.0000 35190.4876 -53100.3998 308.3172 -88290.8874 -52914.2435 309.9395 -12073.6843 200.4836 454240.5496 -1.5961 0.4158 SMD 192600 -10.6525 -13.4194 4.85752 0 0 -488.269 PRESSURE: 192600 -11140.9 -348.884 -174.722 -348.884 -11232 -223.159 -164.859 -214.556 -12863.2 GPRESSURE: 192600 930.628 -137.454 148.221 -175.391 721.621 -26.7389 253.872 -91.4889 -866.781 PRESSAVG: 192600 624.047 -169.253 -7.38981 -169.253 571.596 -46.9103 3.578 -35.5678 -1196 GPRESSAVG: 192600 606.225 -171.429 -12.0453 -166.912 563.977 -40.7703 9.47804 -48.6424 -1195.79 ENERGY: 192600 6448.9614 12164.0498 5008.7854 240.3045 -113478.2966 1249.8549 1.1141 0.0000 35348.3966 -53016.8299 309.7007 -88365.2264 -52839.9166 309.6839 -11745.3786 261.8227 454807.8158 -0.1187 -8.5292 SMD 192700 -10.4205 -13.5643 4.81878 0 0 -475.161 PRESSURE: 192700 -11718.4 -319.625 19.0683 -319.625 -11375.2 -88.4881 28.2627 -80.363 -13280.2 GPRESSURE: 192700 532.006 -177.044 163.4 -70.2901 761.317 -39.22 243.523 -187.04 -900.998 PRESSAVG: 192700 543.862 -129.512 97.1298 -129.512 483.466 -105.426 104.229 -97.3577 -1040.36 GPRESSAVG: 192700 547.819 -129.662 98.556 -123.675 489.551 -102.893 96.2022 -99.2985 -1039.03 ENERGY: 192700 6495.8793 12119.1202 5038.9111 251.2476 -113366.4014 1163.7873 0.8875 0.0000 35168.9796 -53127.5889 308.1287 -88296.5684 -52937.6086 309.3308 -12124.5939 130.7750 455410.7073 -4.3438 -0.5530 SMD 192800 -9.60526 -13.7503 4.81308 0 0 -473.526 PRESSURE: 192800 -12066.2 -125.846 -26.8623 -125.846 -11302.3 -317.716 -11.4964 -312.391 -13375.4 GPRESSURE: 192800 143.928 -12.8473 -94.386 -75.1307 690.706 -111.817 89.9525 -354.303 -1002.01 PRESSAVG: 192800 482.055 -57.4169 0.245595 -57.4169 596.271 -96.7129 12.1279 -93.586 -1108.27 GPRESSAVG: 192800 485.493 -58.7624 -5.85068 -57.6576 595.108 -99.2972 14.0198 -84.9748 -1107.08 ENERGY: 192800 6445.0196 12233.1510 5025.1137 260.7577 -113329.3485 942.0899 1.6075 0.0000 35304.6009 -53117.0082 309.3170 -88421.6090 -52924.9160 309.9725 -12247.9423 -55.7914 455193.9916 -9.9807 -8.8254 SMD 192900 -9.09917 -13.5738 4.29931 0 0 -295.394 PRESSURE: 192900 -11980 -139.502 233.941 -139.502 -11654.9 -28.75 242.312 -21.7948 -14235.7 GPRESSURE: 192900 205.907 -151.144 89.3846 -53.9001 548.174 -71.6221 -23.4071 17.0254 -1930.43 PRESSAVG: 192900 499.736 -37.0347 101.09 -37.0347 613.929 -71.7251 113.302 -66.2273 -1131.54 GPRESSAVG: 192900 495.281 -40.6992 98.8052 -37.7299 613.167 -75.5875 111.683 -72.3329 -1135.91 ENERGY: 192900 6465.9363 12155.9392 5078.4854 243.7189 -113529.3375 1252.1360 0.5378 0.0000 35238.9345 -53093.6496 308.7416 -88332.5840 -52900.0077 309.2187 -12623.5260 -392.1175 456377.0812 -5.9582 -9.1538 SMD 193000 -8.59433 -13.576 4.12682 0 0 -235.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 193000 -11717.9 7.24346 192.621 7.24346 -11679.8 222.914 204.084 223.924 -13988.7 GPRESSURE: 193000 513.971 39.159 27.5767 37.9322 585.945 2.04974 26.6024 127.099 -1622.15 PRESSAVG: 193000 539.45 -68.4721 43.9408 -68.4721 684.416 -8.75095 53.3785 -1.92641 -1257.63 GPRESSAVG: 193000 543.124 -58.8805 48.0803 -74.7062 692.361 -7.34178 52.7581 2.97429 -1255.67 TIMING: 193000 CPU: 4399.42, 0.0229262/step Wall: 4399.42, 0.0229262/step, 36.9813 hours remaining, 175.324219 MB of memory 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 6437.8372 12209.4489 4946.5911 245.7825 -113483.1669 1265.4512 0.9147 0.0000 35305.8006 -53071.3408 309.3275 -88377.1414 -52882.5742 309.1529 -12462.1388 -174.0766 455465.3241 -11.2544 -6.7278 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 -8.67238 -12.9321 4.24858 0 0 -278.466 PRESSURE: 193100 -11386.6 0.292962 551.988 0.292962 -11400.3 358.97 562.278 362.642 -13460.9 GPRESSURE: 193100 560.163 -12.9875 320.403 -34.8266 749.281 168.919 275.251 243.378 -1172.98 PRESSAVG: 193100 681.566 -85.6951 143.901 -85.6951 606.618 41.2914 153.915 42.6907 -1191.99 GPRESSAVG: 193100 686.223 -100.031 145.796 -74.0766 603.165 47.3552 150.189 37.3587 -1192.94 ENERGY: 193100 6555.4879 12343.1259 5018.9712 250.9004 -113546.6909 1300.2867 0.5009 0.0000 35101.8467 -52975.5711 307.5405 -88077.4178 -52792.1739 309.7038 -12082.5991 45.4877 455538.4718 32.0639 32.1493 SMD 193200 -9.03874 -13.3992 4.35737 0 0 -316.606 PRESSURE: 193200 -11345.3 -71.769 263.273 -71.769 -12149.3 -25.5828 268.265 -12.8895 -12903.9 GPRESSURE: 193200 607.299 -160.247 -63.6739 -85.0826 367.49 -25.5018 87.0391 146.613 -1230.29 PRESSAVG: 193200 563.623 -107.054 63.6692 -107.054 619.747 9.86793 70.0094 19.6881 -1312.96 GPRESSAVG: 193200 555.252 -99.7285 67.3401 -118.318 617.685 10.3595 79.5904 40.7081 -1314.91 ENERGY: 193200 6439.0233 12268.9171 5051.2942 256.1791 -113292.9963 1148.4022 0.3352 0.0000 35205.5413 -52923.3039 308.4491 -88128.8451 -52737.0188 309.7357 -12132.8004 -85.1666 455441.0909 -43.1958 -47.3261 SMD 193300 -9.07779 -14.0019 4.44375 0 0 -346.96 PRESSURE: 193300 -11027 56.7068 23.4538 56.7068 -12032.3 -125.705 24.7653 -100.845 -12875.8 GPRESSURE: 193300 830.955 -17.3858 -97.0118 217.426 251.623 -199.14 -140.169 8.76108 -1088.16 PRESSAVG: 193300 645.854 -173.27 38.7322 -173.27 614.505 -2.3219 43.2054 18.4207 -1188.26 GPRESSAVG: 193300 638.054 -173.546 42.2615 -167.252 626.622 -0.787848 36.4618 13.174 -1181.14 ENERGY: 193300 6420.2924 12185.5088 5029.7926 270.5319 -113394.4983 1183.6943 0.9760 0.0000 35344.1038 -52959.5985 309.6631 -88303.7023 -52769.2883 309.2189 -11978.3883 -1.8609 454903.2159 24.0316 27.8468 SMD 193400 -9.62897 -13.8476 4.50844 0 0 -369.781 PRESSURE: 193400 -11266.7 37.6841 141.285 37.6841 -11535.7 -263.423 142.353 -247.767 -13540.7 GPRESSURE: 193400 791.456 100.761 89.5662 140.957 730.641 -96.1348 135.278 2.75326 -1239.56 PRESSAVG: 193400 567.541 -98.2594 80.5549 -98.2594 531.719 33.2675 81.479 54.3065 -1102.62 GPRESSAVG: 193400 576.266 -96.5529 76.8583 -107.561 521.814 24.7369 80.0097 40.3132 -1098.7 ENERGY: 193400 6399.1661 12257.4419 4994.3642 236.9389 -113339.4069 1183.0531 0.4383 0.0000 35419.1266 -52848.8779 310.3204 -88268.0045 -52651.4158 310.1971 -12114.3864 94.1782 455127.0577 -1.1204 -0.2066 SMD 193500 -9.80099 -14.0336 4.55407 0 0 -385.98 PRESSURE: 193500 -11457.1 49.8062 -401.587 49.8062 -11895.5 -24.53 -400.817 -20.7028 -13243.9 GPRESSURE: 193500 683.054 -30.6303 -62.5191 64.4005 612.286 96.683 -227.939 6.26506 -1094.79 PRESSAVG: 193500 694.816 -138.142 -28.9652 -138.142 466.923 74.8788 -29.3697 84.6516 -1206.8 GPRESSAVG: 193500 696.833 -146.432 -27.4919 -131.911 467.409 76.7942 -20.5541 87.0647 -1211.43 ENERGY: 193500 6383.6918 12381.3949 5098.8314 255.0428 -113430.3104 1270.9928 0.6154 0.0000 35124.9298 -52914.8115 307.7428 -88039.7413 -52731.5981 309.8124 -12198.8437 66.8507 454889.3999 -15.0192 -15.7299 SMD 193600 -10.0687 -14.4202 4.95219 0 0 -524.632 PRESSURE: 193600 -11361.4 -80.3747 -79.1889 -80.3747 -11750.1 -71.3397 -70.8582 -64.8195 -13234.7 GPRESSURE: 193600 651.072 -73.2492 114.487 -292.258 552.692 -125.095 97.3495 -64.8378 -858.466 PRESSAVG: 193600 649.527 -120.322 38.7269 -120.322 490.987 52.1194 44.0021 53.8284 -1168.32 GPRESSAVG: 193600 646.244 -114.785 37.7024 -125.65 489.101 54.3976 39.2217 52.5677 -1166.22 ENERGY: 193600 6515.1225 12221.1067 5002.6334 232.9472 -113249.3853 1024.3147 0.9024 0.0000 35204.4249 -53047.9335 308.4393 -88252.3584 -52859.7557 309.2030 -12115.4049 115.0995 454515.3854 -9.2701 -10.2903 SMD 193700 -10.0603 -14.1635 4.72043 0 0 -444.468 PRESSURE: 193700 -11298.5 144.696 21.8111 144.696 -12003.4 5.39577 29.6774 -2.23494 -13248.6 GPRESSURE: 193700 641.362 327.325 120.407 109.118 337.643 -82.1063 -3.29875 69.2992 -1192.52 PRESSAVG: 193700 745.857 -53.1468 -33.2096 -53.1468 402.891 27.0669 -26.1928 31.1855 -1059.21 GPRESSAVG: 193700 745.92 -60.3734 -30.838 -49.6992 402.352 29.8306 -21.3919 36.9713 -1067.79 ENERGY: 193700 6509.0131 12271.4574 5056.9080 239.3587 -113310.7504 1001.3824 0.9776 0.0000 35145.5719 -53086.0812 307.9236 -88231.6531 -52907.3298 309.2401 -12183.4806 -71.1720 454781.1851 29.8467 26.8261 SMD 193800 -9.7997 -14.294 4.46112 0 0 -354.734 PRESSURE: 193800 -11194 -143.71 86.2274 -143.71 -12239.4 -17.6096 90.4129 -32.0399 -12961.3 GPRESSURE: 193800 824.724 26.3013 115.095 -43.7521 417.828 -133.384 167.625 -133.244 -1050.84 PRESSAVG: 193800 699.444 -89.2252 131.068 -89.2252 464.465 46.1472 137.107 36.8952 -1129.39 GPRESSAVG: 193800 704.1 -81.1188 133.765 -91.9363 464.697 41.8262 127.043 31.2506 -1124.47 ENERGY: 193800 6391.5416 12299.0606 5036.5940 255.6679 -113607.7465 1237.5623 1.2017 0.0000 35302.2281 -53083.8902 309.2962 -88386.1183 -52898.5978 309.9751 -12131.5701 63.9031 454395.8957 11.5070 14.7760 SMD 193900 -10.0662 -14.4827 4.51765 0 0 -374.719 PRESSURE: 193900 -11655 -172.493 265.327 -172.493 -11711.4 426.833 269.364 428.093 -13300 GPRESSURE: 193900 390.128 5.8024 272.36 -32.244 656.508 320.857 231.8 265.03 -1166.86 PRESSAVG: 193900 693.82 -54.3421 77.4169 -54.3421 464.311 177.765 80.4276 170.497 -1205.14 GPRESSAVG: 193900 695.39 -38.8115 71.7232 -50.8603 470.899 181.412 77.3157 162.345 -1207.78 ENERGY: 193900 6358.5940 12240.1278 5032.4742 245.9595 -113184.7094 1119.2680 0.4173 0.0000 35018.7864 -53169.0821 306.8128 -88187.8686 -52979.8558 308.7034 -12222.1195 -40.0759 455597.4245 -15.6687 -13.8313 SMD 194000 -10.0739 -14.4326 4.61802 0 0 -409.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 194000 -11403.9 54.967 -122.447 54.967 -12054.9 479.801 -115.203 496.333 -13516.6 GPRESSURE: 194000 792.93 40.3783 -130.77 -114.764 368.59 114.37 -141.536 360.318 -1296.35 PRESSAVG: 194000 636.297 -46.9368 -60.1457 -46.9368 457.729 162.465 -54.6104 171.042 -1187.63 GPRESSAVG: 194000 643.88 -63.631 -59.694 -46.0527 456.346 157.091 -56.1258 180.122 -1195.16 TIMING: 194000 CPU: 4422.24, 0.0228157/step Wall: 4422.24, 0.0228157/step, 36.7966 hours remaining, 175.324219 MB of memory 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 6420.0573 12230.6416 5021.8832 253.7144 -113379.4319 1109.5107 0.7855 0.0000 35181.3213 -53161.5179 308.2369 -88342.8392 -52974.1071 307.8895 -12325.1517 -44.9434 455379.2448 -31.2026 -31.6445 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 -10.1604 -14.4478 4.84877 0 0 -490.443 PRESSURE: 194100 -11592.1 -102.146 -422.583 -102.146 -11327.8 53.2642 -414.761 76.6008 -13095.2 GPRESSURE: 194100 823.918 84.6563 -105.256 -26.9764 924.247 -160.046 -372.242 -130.373 -726.277 PRESSAVG: 194100 668.918 -46.4364 -40.0635 -46.4364 537.718 2.00279 -33.1767 22.7375 -1194.3 GPRESSAVG: 194100 662.226 -50.9942 -40.3348 -44.3778 532.931 -4.74182 -19.1513 22.4124 -1185.1 ENERGY: 194100 6377.8156 12216.6520 5050.4652 260.4434 -113626.4619 1353.6032 1.8955 0.0000 35099.6227 -53265.9642 307.5211 -88365.5869 -53081.0145 307.7856 -12005.0527 340.6294 455617.6475 4.1129 3.3520 SMD 194200 -10.3085 -13.5918 5.29198 0 0 -644.758 PRESSURE: 194200 -11861.6 148.433 237.366 148.433 -12127.4 -85.6901 245.119 -61.3708 -13849.2 GPRESSURE: 194200 384.862 299.256 216.192 194.997 317.879 -74.9648 227.141 -41.7782 -1522.65 PRESSAVG: 194200 658.712 -64.4752 19.4732 -64.4752 576.542 -94.273 27.7784 -69.9554 -1191.96 GPRESSAVG: 194200 661.444 -55.6864 25.611 -71.3367 579.598 -85.2302 21.4152 -66.9306 -1201.52 ENERGY: 194200 6357.9566 12297.0860 5050.5383 254.4080 -113346.2462 1069.2183 1.5374 0.0000 35045.7708 -53269.7308 307.0492 -88315.5016 -53080.3820 307.4695 -12612.7168 -273.3038 456059.2670 14.4308 13.1741 SMD 194300 -9.837 -13.2197 4.76835 0 0 -463.2 PRESSURE: 194300 -12304.1 -135.185 224.583 -135.185 -11179.3 -295.981 233.162 -274.433 -13095.7 GPRESSURE: 194300 419.753 41.0977 65.0756 36.6367 953.579 -24.4448 115.242 -191.836 -803.234 PRESSAVG: 194300 554.719 -45.0847 1.54581 -45.0847 644.193 -21.9649 11.1366 1.20765 -1189 GPRESSAVG: 194300 554.411 -54.3572 -10.2995 -39.2766 645.013 -12.0792 18.5343 -5.59003 -1190.66 ENERGY: 194300 6429.8581 12215.6407 5016.9383 234.9732 -113850.2936 1390.2421 2.2840 0.0000 35313.6384 -53246.7187 309.3961 -88560.3572 -53060.9338 308.5506 -12193.0031 190.0326 455015.3438 3.3029 2.9221 SMD 194400 -9.08294 -13.4147 4.12348 0 0 -239.522 PRESSURE: 194400 -11758.9 -128.579 96.8619 -128.579 -11482.2 -113.733 103.131 -95.0254 -12617 GPRESSURE: 194400 440.654 -227.384 189.414 -121.46 695.535 -91.9236 80.0338 -19.3155 -789.149 PRESSAVG: 194400 561.539 -49.021 64.2879 -49.021 674.255 -47.5404 71.3446 -29.8523 -1202.43 GPRESSAVG: 194400 555.4 -45.5885 72.1322 -57.0184 671.799 -58.3487 72.1773 -26.2852 -1200.17 ENERGY: 194400 6378.4940 12375.9312 4980.8521 219.3625 -113464.0150 1243.1003 1.7065 0.0000 35156.4974 -53108.0710 308.0194 -88264.5684 -52926.2145 309.1057 -11952.6965 115.6801 454500.8451 11.1212 9.0113 SMD 194500 -8.75196 -13.3135 3.97927 0 0 -189.773 PRESSURE: 194500 -11671.9 -18.247 11.4259 -18.247 -11257.6 -157.016 13.3394 -126.82 -12849.9 GPRESSURE: 194500 574.222 -203.919 262.27 -127.415 748.912 187.023 50.1289 86.5948 -1093.25 PRESSAVG: 194500 511.861 -86.7466 128.997 -86.7466 607.434 21.7034 130.881 45.0419 -1122.06 GPRESSAVG: 194500 511.377 -79.5638 134.807 -76.1976 602.763 26.8582 131.665 37.6325 -1121.7 ENERGY: 194500 6364.0483 12159.2100 5108.0897 254.5867 -113450.0277 1122.7247 2.1521 0.0000 35386.6813 -53052.5350 310.0361 -88439.2163 -52864.4463 310.2205 -11926.4759 76.6271 453874.1969 -0.9206 -2.5212 SMD 194600 -8.65286 -13.6436 4.27954 0 0 -294.433 PRESSURE: 194600 -11818.6 35.355 -48.5331 35.355 -11394.1 103.496 -43.6552 135.954 -13014.5 GPRESSURE: 194600 231.615 -82.7041 61.575 -189.512 395.177 -175.159 208.091 116.943 -1120.25 PRESSAVG: 194600 501.176 -47.5933 79.2601 -47.5933 768.464 -5.09841 82.8813 25.8817 -1223.53 GPRESSAVG: 194600 506.001 -57.0478 73.6005 -48.9769 773.999 -14.317 87.1471 23.258 -1220.87 ENERGY: 194600 6388.8735 12304.7429 5023.1557 226.6931 -113305.5242 1088.7207 1.9201 0.0000 35218.7336 -53052.6846 308.5646 -88271.4182 -52863.2956 309.9687 -12075.7067 -164.4844 455248.0084 15.3692 19.7105 SMD 194700 -8.71148 -13.4234 4.14807 0 0 -249.108 PRESSURE: 194700 -11352.8 -321.277 -141.569 -321.277 -11563 -335.553 -133.338 -312.07 -13858.9 GPRESSURE: 194700 511.834 -124.007 76.0754 -190.628 643.21 -388.833 -8.32009 -116.375 -1643.11 PRESSAVG: 194700 614.456 -42.6083 173.838 -42.6083 655.424 -20.1034 181.741 6.53085 -1260.92 GPRESSAVG: 194700 614.063 -35.5203 170.472 -43.0607 658.51 -8.82183 174.814 7.44069 -1250.56 ENERGY: 194700 6413.0736 12199.3789 5073.3724 247.0728 -113289.0726 937.2405 1.3717 0.0000 35234.7342 -53182.8286 308.7048 -88417.5628 -52993.7778 309.0911 -12258.1904 -162.6882 456268.4603 2.9871 7.3375 SMD 194800 -8.65686 -13.0011 4.80555 0 0 -477.859 PRESSURE: 194800 -11858.5 -317.05 30.1059 -317.05 -11690.8 212.867 34.8193 232.181 -13317.9 GPRESSURE: 194800 505.944 -188.579 20.5401 -86.8208 700.663 280.645 -37.6446 364.83 -995.407 PRESSAVG: 194800 597.48 -3.65028 176.558 -3.65028 660.313 -36.1624 184.402 -12.2156 -1318.17 GPRESSAVG: 194800 598.976 -3.39212 178.451 -1.91915 666.512 -38.2599 189.424 -1.07118 -1314.46 ENERGY: 194800 6458.7479 12277.7544 4996.1878 222.4925 -113464.7622 1062.2576 1.3330 0.0000 35208.0030 -53237.9861 308.4706 -88445.9891 -53052.0621 308.6601 -12289.0711 70.4001 455532.4619 -20.1261 -16.3235 SMD 194900 -9.37524 -13.029 5.00858 0 0 -548.739 PRESSURE: 194900 -12065.8 -447.869 311.12 -447.869 -11994.1 252.117 319.858 274.342 -14198.7 GPRESSURE: 194900 312.918 -193.828 138.59 -196.847 466.527 82.0437 165.033 78.9095 -1602.93 PRESSAVG: 194900 585.356 -138.912 49.9356 -138.912 704.573 30.8138 56.6535 48.9918 -1235.19 GPRESSAVG: 194900 582.122 -128.778 43.2155 -139.71 700.643 11.7999 48.266 47.6894 -1242.04 ENERGY: 194900 6480.0445 12255.4182 5088.0539 233.4710 -113336.5234 1014.5258 1.3705 0.0000 34963.0978 -53300.5417 306.3249 -88263.6395 -53115.3927 308.9610 -12752.8637 -274.4956 455142.1735 18.2468 13.5751 SMD 195000 -9.54761 -13.2642 4.82145 0 0 -484.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 195000 -12323.8 -48.6945 -39.1995 -48.6945 -11947.4 231.71 -32.5159 262.879 -13902.6 GPRESSURE: 195000 210.747 -45.8449 -34.6162 -228.716 283.627 131.568 -121.495 291.096 -1354.43 PRESSAVG: 195000 554.122 -74.5037 108.843 -74.5037 631.71 -48.5356 118.61 -23.487 -1049.42 GPRESSAVG: 195000 550.724 -88.0783 122.665 -71.5188 627.102 -37.6776 117.466 -34.0231 -1050.62 TIMING: 195000 CPU: 4445.07, 0.0228368/step Wall: 4445.07, 0.0228368/step, 36.8243 hours remaining, 175.324219 MB of memory 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 6370.8579 12244.1112 5037.0243 271.9135 -113342.4742 851.3016 2.2271 0.0000 35149.7998 -53415.2388 307.9607 -88565.0386 -53229.0708 308.4347 -12724.5736 -286.6850 454944.2781 45.4706 42.4023 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 -9.4189 -13.782 4.7422 0 0 -456.893 PRESSURE: 195100 -11673.2 55.7522 3.15574 55.7522 -11441.8 -311.323 11.7162 -282.216 -13698.8 GPRESSURE: 195100 529.24 202.997 140.651 77.2794 776.517 -331.259 56.0159 -29.8886 -1562.99 PRESSAVG: 195100 648.017 -89.4889 -12.6439 -89.4889 600.134 -94.3452 -3.05596 -61.988 -1314.98 GPRESSAVG: 195100 647.578 -88.0738 -28.3747 -88.1677 600.635 -90.6364 4.37888 -48.0963 -1324.19 ENERGY: 195100 6378.2778 12121.4696 5058.8370 238.7841 -113411.2034 947.6345 1.7023 0.0000 35199.1812 -53465.3168 308.3933 -88664.4980 -53280.0246 308.8025 -12271.2927 -85.7455 455074.3235 -22.2762 -25.3263 SMD 195200 -9.64248 -14.0534 4.94098 0 0 -526.296 PRESSURE: 195200 -11447.9 -104.79 -458.031 -104.79 -11976.3 -65.9769 -451.089 -53.2054 -13978.3 GPRESSURE: 195200 682.08 -91.6266 -300.18 -40.3189 263.112 -69.969 -93.2192 -91.0467 -1815.45 PRESSAVG: 195200 686.793 -82.2275 -71.5755 -82.2275 448.013 -44.0066 -65.219 -22.4556 -1160.44 GPRESSAVG: 195200 687.79 -91.5997 -66.0164 -90.1359 445.259 -46.9572 -72.2937 -26.696 -1151.22 ENERGY: 195200 6455.0345 12124.0497 5014.5970 232.2087 -113462.3226 941.7768 0.5595 0.0000 35214.6905 -53479.4059 308.5292 -88694.0963 -53288.2280 308.3864 -12467.5190 -290.0857 454286.0759 -8.5453 -6.0582 SMD 195300 -9.98972 -14.0528 4.97002 0 0 -536.733 PRESSURE: 195300 -11031.6 -258.807 -231.827 -258.807 -11066.1 37.5461 -222.714 51.7444 -13801 GPRESSURE: 195300 896.952 -110.255 -91.3963 -271.206 933.474 -45.2291 -162.413 -46.8782 -1703.18 PRESSAVG: 195300 679.164 -182.01 -138.204 -182.01 516.499 -37.6417 -131.524 -29.0491 -1278.16 GPRESSAVG: 195300 676.114 -181.14 -124.299 -173.803 514.851 -31.408 -127.278 -29.9147 -1271.91 ENERGY: 195300 6365.9929 12242.0870 4987.6131 238.8813 -113470.2299 1034.5372 1.0898 0.0000 35091.9624 -53508.0663 307.4539 -88600.0287 -53322.4937 307.7044 -11966.2276 42.4166 454685.8584 -27.5005 -26.9800 SMD 195400 -9.60373 -13.9493 4.82047 0 0 -485.127 PRESSURE: 195400 -11483.9 -227.488 -270.51 -227.488 -11987.6 -54.1977 -259.374 -40.6831 -13681.8 GPRESSURE: 195400 618.596 -244.215 -223.485 7.3483 272.409 -52.1835 -125.677 146.164 -1370.45 PRESSAVG: 195400 698.87 -124.072 -78.0304 -124.072 565.435 -0.914353 -68.3549 13.7952 -1291.55 GPRESSAVG: 195400 700.091 -119.087 -88.7536 -125.476 568.958 -6.01038 -67.4944 10.8571 -1300.73 ENERGY: 195400 6345.5742 12308.0299 4987.6271 235.0128 -113742.2144 1262.3048 0.8880 0.0000 35076.3784 -53526.3992 307.3174 -88602.7776 -53342.5747 308.2381 -12384.4585 -159.8150 454806.0119 -9.0833 -10.5599 SMD 195500 -9.47429 -13.2621 4.87615 0 0 -504.819 PRESSURE: 195500 -11604.8 -239.01 137.179 -239.01 -11615.9 -108.995 140.821 -107.782 -13628.8 GPRESSURE: 195500 666.42 -343.736 54.8706 -203.88 516.247 1.55325 29.3228 68.516 -1269.22 PRESSAVG: 195500 627.54 -110.456 112.87 -110.456 601.151 -60.8748 121.94 -54.7408 -1214.66 GPRESSAVG: 195500 631.205 -119.821 113.968 -111.992 599.205 -62.6162 116.465 -53.492 -1212.74 ENERGY: 195500 6466.0198 12197.8247 4988.6547 253.4675 -113642.1875 1227.0677 0.6664 0.0000 35112.1828 -53396.3038 307.6311 -88508.4866 -53207.6710 307.8603 -12283.1796 -28.8494 454373.0498 4.6769 5.8913 SMD 195600 -9.01278 -13.0398 4.90194 0 0 -514.123 PRESSURE: 195600 -11688.3 176.934 247.015 176.934 -11537.9 317.128 254.942 327.019 -13307.9 GPRESSURE: 195600 553.524 141.474 193.913 76.6019 474.863 274.553 325.095 248.607 -1172.94 PRESSAVG: 195600 500.762 -75.4681 -23.2554 -75.4681 548.823 0.655348 -19.2657 7.22202 -1169.57 GPRESSAVG: 195600 506.205 -74.2996 -23.6718 -89.5632 546.179 2.28591 3.30784 4.29631 -1170.52 ENERGY: 195600 6427.7800 12246.0419 4996.1695 241.7887 -113591.7447 1259.4601 0.9138 0.0000 35055.0691 -53364.5217 307.1307 -88419.5908 -53185.8084 308.3252 -12178.0319 -48.1841 454706.2207 -39.9953 -39.3793 SMD 195700 -9.40594 -13.5865 4.64225 0 0 -424.256 PRESSURE: 195700 -11531.4 -496.78 214.527 -496.78 -10975 30.0463 223.054 41.5045 -12429 GPRESSURE: 195700 731.169 -346.457 45.1325 -312.88 983.141 91.959 108.809 146.122 -520.29 PRESSAVG: 195700 571.284 -28.4305 63.0121 -28.4305 643.216 -85.7552 75.0564 -73.6973 -1109.96 GPRESSAVG: 195700 574.341 -19.8784 60.328 -20.1987 638.853 -80.6636 64.4462 -79.1846 -1108.28 ENERGY: 195700 6326.7812 12337.1163 5014.1673 249.7656 -113476.1533 1195.5173 0.3344 0.0000 35041.2391 -53311.2319 307.0095 -88352.4710 -53119.6159 308.6877 -11645.1206 398.0066 454296.2030 34.8483 34.9722 SMD 195800 -9.69496 -13.8561 5.14101 0 0 -597.869 PRESSURE: 195800 -11624.3 -96.7583 590.169 -96.7583 -11753.7 -148.749 597.739 -136.47 -13573.5 GPRESSURE: 195800 466.485 -279.301 489.077 -84.4114 292.81 81.0586 424.383 -41.0274 -1291.79 PRESSAVG: 195800 629.748 -153.776 98.7503 -153.776 524.747 -66.4273 107.744 -54.6615 -1193.63 GPRESSAVG: 195800 635.665 -153.415 101.512 -148.194 534.987 -75.9466 93.289 -39.8472 -1202.02 ENERGY: 195800 6350.2563 12213.5554 4997.8079 241.0825 -113291.2876 1035.3415 0.6941 0.0000 35180.5337 -53272.0162 308.2300 -88452.5499 -53083.5252 308.0820 -12317.1907 -177.4986 454816.4743 -13.0462 -10.4571 SMD 195900 -9.82746 -13.9438 4.65344 0 0 -428.839 PRESSURE: 195900 -11670 122.162 202.935 122.162 -11899.5 -194.998 206.491 -188.75 -13342.3 GPRESSURE: 195900 652.044 155.696 281.932 87.707 182.998 -197.572 234.434 -250.577 -1141.68 PRESSAVG: 195900 630.824 -119.075 103.9 -119.075 546.093 -57.5123 108.259 -49.0029 -1164.5 GPRESSAVG: 195900 626.677 -113.205 106.736 -116.861 550.045 -53.5042 119.85 -53.9337 -1150.15 ENERGY: 195900 6427.5628 12281.7618 5037.5596 239.7839 -113371.2141 1006.5863 0.5055 0.0000 35116.9254 -53260.5288 307.6727 -88377.4542 -53076.6304 308.3342 -12303.9490 -102.2125 453332.1784 4.1374 8.8571 SMD 196000 -9.56439 -13.9841 4.81349 0 0 -484.786 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 196000 -12048.3 -303.343 -400.114 -303.343 -11797.1 -123.975 -399.686 -124.712 -13402.5 GPRESSURE: 196000 593.691 -212.92 23.1783 -249.06 479.14 -27.3615 -40.4934 -157.108 -1360.26 PRESSAVG: 196000 693.851 -98.8289 154.606 -98.8289 523.193 -16.4928 157.069 -12.2673 -1230.59 GPRESSAVG: 196000 694.001 -100.161 145.162 -104.163 515.039 -26.5907 165.513 -10.2137 -1238.74 TIMING: 196000 CPU: 4467.84, 0.022769/step Wall: 4467.84, 0.022769/step, 36.7087 hours remaining, 175.324219 MB of memory 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 6375.2154 12186.6380 4988.4543 234.4726 -113465.3114 1215.8948 0.5853 0.0000 35334.5758 -53129.4752 309.5796 -88464.0509 -52940.5987 309.1637 -12415.9934 -95.8097 454346.6468 -4.5159 -9.9010 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 -9.87171 -13.1396 4.85041 0 0 -497.959 PRESSURE: 196100 -11872.1 -195.761 -219.676 -195.761 -11919.5 8.92793 -211.85 17.9078 -13251.1 GPRESSURE: 196100 404.056 -65.588 155.732 -179.848 386.867 122.119 -34.0072 215.266 -1175.96 PRESSAVG: 196100 509.392 -55.6547 -12.131 -55.6547 606.677 -101.081 -9.60862 -95.7832 -1241.51 GPRESSAVG: 196100 505.276 -49.4682 -10.1142 -57.2839 609.51 -92.6544 -18.0992 -92.7717 -1252.03 ENERGY: 196100 6385.5915 12295.6506 4969.5424 239.0142 -113206.1559 893.4176 1.2867 0.0000 35350.2035 -53071.4495 309.7165 -88421.6530 -52882.3647 309.9344 -12347.5645 -128.3474 455783.1278 -41.8148 -45.7468 SMD 196200 -9.53923 -12.9052 4.94009 0 0 -529.462 PRESSURE: 196200 -11039.1 60.8472 -16.5401 60.8472 -11826.2 -234.532 -15.3994 -214.794 -12696 GPRESSURE: 196200 1157.49 -76.8574 54.8483 -48.2944 633.818 -115.366 144.211 -251.565 -751.168 PRESSAVG: 196200 596.391 -73.7696 157.457 -73.7696 480.378 -18.8478 160.274 -8.70128 -1087.96 GPRESSAVG: 196200 588.314 -70.9191 157.6 -82.7054 482.105 -13.3962 155.471 -5.70759 -1079.8 ENERGY: 196200 6379.0331 12275.3942 5004.9059 259.4581 -113509.6111 1274.6827 1.0288 0.0000 35254.4030 -53060.7053 308.8772 -88315.1083 -52868.4601 309.7734 -11853.7430 346.7130 454855.7889 -3.7306 -3.1272 LDB: ============= START OF LOAD BALANCING ============== 4481.05 LDB: ============== END OF LOAD BALANCING =============== 4481.05 SMD 196300 -8.91005 -13.5147 4.7308 0 0 -457.102 PRESSURE: 196300 -11661.2 132.259 210.87 132.259 -11633.6 232.677 208.725 242.606 -12997.7 GPRESSURE: 196300 661.744 77.7391 329.17 90.1704 531.598 238.649 188.534 170.889 -883.678 PRESSAVG: 196300 501.584 -32.1432 119.815 -32.1432 629.387 59.8381 119.811 74.3712 -1151.54 GPRESSAVG: 196300 508.597 -41.1012 125.775 -14.2784 630.143 58.3532 117.507 58.3517 -1151.97 ENERGY: 196300 6340.9091 12284.5656 5056.3644 257.6761 -113463.8470 1288.1262 0.4413 0.0000 35105.1462 -53130.6180 307.5695 -88235.7642 -52941.6213 309.1527 -12097.5051 103.2214 455241.0790 -6.8569 -4.4096 LDB: ============= START OF LOAD BALANCING ============== 4483.34 LDB: TIME 4483.34 LOAD: AVG 1.55466 MAX 1.61199 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27539 LDB: TIME 4483.34 LOAD: AVG 1.55466 MAX 1.61199 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27539 LDB: ============== END OF LOAD BALANCING =============== 4483.35 SMD 196400 -9.04744 -13.5623 4.33439 0 0 -319.738 PRESSURE: 196400 -11931.5 190.571 -149.787 190.571 -11559.4 -59.3489 -142.634 -55.6523 -13800.1 GPRESSURE: 196400 220.976 150.679 14.1035 129.186 409.928 136.89 -69.066 192.879 -1525.31 PRESSAVG: 196400 557.349 -54.294 105.723 -54.294 519.515 17.0678 109.399 25.5795 -1027.2 GPRESSAVG: 196400 562.062 -51.0001 101.453 -57.4908 510.686 25.5004 117.613 32.0243 -1019.84 ENERGY: 196400 6488.2269 12288.0350 5005.4669 232.0089 -113456.0599 1032.6434 1.0297 0.0000 35340.1798 -53068.4693 309.6287 -88408.6492 -52878.2632 309.3042 -12430.3217 -298.1352 455624.8226 16.5545 17.6362 SMD 196500 -9.66129 -13.6021 4.4381 0 0 -356.115 PRESSURE: 196500 -11818 -356.212 264.584 -356.212 -11225.5 -184.548 268.837 -180.232 -13110.3 GPRESSURE: 196500 588.516 -79.8609 276.058 -230.131 964.234 -192.318 110.608 -178.939 -1066.68 PRESSAVG: 196500 686.837 -134.142 133.1 -134.142 567.372 -31.7128 139.797 -28.3963 -1188.56 GPRESSAVG: 196500 674.43 -138.056 123.864 -129.888 574.711 -46.0355 133.843 -22.5101 -1190.7 ENERGY: 196500 6469.1676 12275.5101 5022.2480 241.9506 -113473.7915 1111.9327 0.5733 0.0000 35397.9878 -52954.4214 310.1352 -88352.4092 -52773.4900 309.9294 -12051.2567 162.0242 455226.1752 21.8837 19.4804 SMD 196600 -9.81665 -13.5671 5.10319 0 0 -587.51 PRESSURE: 196600 -11358.9 -446.918 199.432 -446.918 -11906.5 -156.094 205.292 -150.945 -13448.7 GPRESSURE: 196600 639.759 -160.392 230.128 -123.806 430.089 -88.0343 154.79 -229.737 -1251.17 PRESSAVG: 196600 563.63 -140.139 218.31 -140.139 454.216 29.725 222.031 34.2302 -1023.92 GPRESSAVG: 196600 571.286 -137.984 225.416 -136.613 450.051 31.6979 217.541 24.8746 -1024.83 ENERGY: 196600 6475.6235 12280.6480 5003.2196 238.7093 -113425.7275 1358.3787 0.5396 0.0000 35112.5420 -52956.0669 307.6343 -88068.6089 -52774.9959 309.1820 -12238.0498 -60.4395 456509.5075 -2.0259 -1.1659 SMD 196700 -9.57132 -13.4043 4.5692 0 0 -402.352 PRESSURE: 196700 -11227.8 -291.849 112.923 -291.849 -12069.3 -450.737 109.804 -443.512 -13430.5 GPRESSURE: 196700 514.4 -102.201 125.141 6.09155 248.705 -329.352 225.082 -277.796 -1393.72 PRESSAVG: 196700 513.431 -62.7589 160.325 -62.7589 499.427 -51.4295 161.564 -43.8031 -1027.66 GPRESSAVG: 196700 502.881 -63.248 159.903 -68.8358 502.683 -46.1963 167.832 -41.2489 -1027.87 ENERGY: 196700 6440.7845 12324.0682 5049.6881 254.3542 -113165.8440 1049.9537 0.2845 0.0000 35135.4133 -52911.2977 307.8346 -88046.7110 -52728.2667 309.4191 -12242.5379 -210.2067 457405.6832 -4.9331 -7.4338 SMD 196800 -8.94379 -13.3922 4.46672 0 0 -367.101 PRESSURE: 196800 -11676.5 66.4671 -36.3431 66.4671 -12165.8 -36.5742 -41.2463 -33.3544 -13218.9 GPRESSURE: 196800 661.624 172.048 93.3078 247.258 119.796 5.1785 117.961 143.187 -1172.14 PRESSAVG: 196800 548.09 27.6412 161.516 27.6412 504.683 -91.902 158.756 -86.4863 -986.416 GPRESSAVG: 196800 549.748 22.7932 165.826 16.712 504.762 -89.3301 156.244 -89.0838 -991.893 ENERGY: 196800 6564.4932 12308.1095 5079.6037 249.6297 -113665.6026 1503.2753 0.1805 0.0000 35094.7555 -52865.5551 307.4784 -87960.3106 -52678.1734 309.5505 -12353.7299 -130.2386 456403.9445 22.1191 20.8725 SMD 196900 -8.67956 -12.9964 4.5504 0 0 -396.517 PRESSURE: 196900 -11200.3 116.071 -53.0453 116.071 -11341.7 -117.047 -57.6298 -113.197 -13350.5 GPRESSURE: 196900 1188.3 222.098 128.684 74.0987 708.383 -103.656 -311.817 4.30529 -1180.3 PRESSAVG: 196900 491.168 10.244 117.108 10.244 496.785 -7.79009 112.634 -2.89429 -1091.52 GPRESSAVG: 196900 502.882 0.399565 116.371 10.7528 498.368 -8.76117 121.37 -5.86759 -1092.42 ENERGY: 196900 6453.9264 12302.6396 4975.2337 233.7701 -113421.6809 1338.2283 0.5368 0.0000 35291.3122 -52826.0339 309.2005 -88117.3460 -52646.7098 308.9957 -11964.1641 238.7925 457161.2668 -34.5225 -30.3895 SMD 197000 -8.35127 -13.1468 4.69053 0 0 -445.546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 197000 -11885.6 -279.744 594.235 -279.744 -12015.5 -318.623 593.011 -324.491 -13120.4 GPRESSURE: 197000 343.839 -330.492 556.335 -187.904 637.439 -295.239 248.782 -279.785 -1124.51 PRESSAVG: 197000 517.521 -43.7772 112.59 -43.7772 564.327 -63.1643 111.168 -64.2819 -1085.06 GPRESSAVG: 197000 513.449 -26.9716 112.546 -32.1801 562.817 -65.5343 102.652 -55.9872 -1078.14 TIMING: 197000 CPU: 4490.72, 0.0228746/step Wall: 4490.72, 0.0228746/step, 36.8726 hours remaining, 175.324219 MB of memory 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 6536.2860 12175.6458 5034.5594 233.5612 -113331.5567 1275.5633 0.5218 0.0000 35185.9506 -52889.4687 308.2774 -88075.4193 -52712.1993 309.5960 -12340.5063 -47.7453 455896.4978 -1.0707 -0.6259 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 -8.61914 -13.7914 4.58519 0 0 -409.297 PRESSURE: 197100 -11690.5 -71.2317 61.1709 -71.2317 -11825.3 -208.124 55.385 -210.414 -12787.9 GPRESSURE: 197100 622.135 -134.011 -24.4689 -213.521 591.612 -240.6 2.54743 -233.768 -719.209 PRESSAVG: 197100 531.597 -189.573 186.645 -189.573 597.903 -45.1916 182.27 -53.2691 -1125.95 GPRESSAVG: 197100 532.359 -188.776 187.824 -193.292 599.141 -47.4074 172.889 -52.6626 -1133.23 ENERGY: 197100 6394.1049 12277.5923 4982.7757 250.6981 -113610.6264 1368.9915 0.4805 0.0000 35552.5826 -52783.4009 311.4896 -88335.9835 -52594.9304 310.3406 -12101.2376 164.8462 454771.5429 1.1845 -0.5749 SMD 197200 -9.41321 -13.9037 4.85911 0 0 -504.803 PRESSURE: 197200 -11408.5 -239.712 547.628 -239.712 -11510.7 286.086 546.368 296.4 -12794.9 GPRESSURE: 197200 871.791 -207.358 506.444 -274.513 658.924 54.8332 351.166 173.494 -959.466 PRESSAVG: 197200 660.175 -97.8805 191.988 -97.8805 627.337 -64.7067 189.756 -58.5375 -1111.28 GPRESSAVG: 197200 647.031 -99.1385 193.52 -101.152 625.682 -70.4411 193.018 -59.4277 -1106.22 ENERGY: 197200 6350.6731 12280.0775 4995.5188 274.5027 -113226.1569 1193.3319 1.1055 0.0000 35365.9093 -52765.0381 309.8541 -88130.9474 -52569.8930 309.8657 -11904.6778 190.4164 456330.6680 58.7449 55.4980 SMD 197300 -9.71811 -14.0552 5.14039 0 0 -602.866 PRESSURE: 197300 -11833.8 60.6173 0.784299 60.6173 -11680.7 60.1729 -2.45245 63.3493 -13275.9 GPRESSURE: 197300 449.369 160.095 58.7975 -82.0628 487.854 -111.947 124.017 -137.944 -1065.57 PRESSAVG: 197300 574.846 -149.302 73.7089 -149.302 581.094 22.5369 70.0673 28.8092 -1122.69 GPRESSAVG: 197300 586.113 -146.642 68.8046 -154.538 575.418 32.8902 72.7126 29.037 -1127.33 ENERGY: 197300 6407.5488 12354.5143 4946.7235 255.2244 -113389.9512 1204.6587 0.9602 0.0000 35377.4963 -52842.8250 309.9556 -88220.3213 -52654.2424 310.0334 -12263.4739 -42.7840 455283.7464 11.0839 11.4012 SMD 197400 -9.99733 -14.2538 4.78656 0 0 -480.296 PRESSURE: 197400 -11575.2 -370.774 -50.9345 -370.774 -11579.6 42.3699 -56.1578 35.7328 -12993.2 GPRESSURE: 197400 632.088 -140.747 -15.2949 -107.105 627.373 -15.3819 -83.3929 -21.0018 -781.744 PRESSAVG: 197400 562.305 -151.262 15.8861 -151.262 595.849 10.5226 11.1251 7.98784 -1153.11 GPRESSAVG: 197400 569.88 -147.626 15.8305 -139.373 594.559 9.03105 16.1732 9.56037 -1149.02 ENERGY: 197400 6397.6893 12134.8559 5014.8052 268.4439 -113034.3130 1030.9250 0.9536 0.0000 35341.2248 -52845.4152 309.6378 -88186.6400 -52658.6303 310.5071 -12049.3392 159.2391 455179.3381 1.6815 5.1403 SMD 197500 -10.0102 -14.0347 4.8102 0 0 -488.853 PRESSURE: 197500 -12214.4 64.9413 214.538 64.9413 -12398 -64.0201 209.377 -65.5703 -13631.9 GPRESSURE: 197500 -66.6971 26.2286 89.6818 -136.233 -247.595 79.7994 159.308 133.147 -1813.42 PRESSAVG: 197500 587.774 -207.97 112.106 -207.97 602.195 125.296 106.868 118.223 -1087.91 GPRESSAVG: 197500 583.365 -219.786 108.603 -203.379 613.257 126.84 110.161 110.434 -1091.83 ENERGY: 197500 6473.0162 12265.3394 5037.8609 250.2421 -113145.0888 833.7660 0.6801 0.0000 35347.7619 -52936.4221 309.6951 -88284.1840 -52745.2792 310.5616 -12748.1045 -709.2369 455860.7659 34.0186 34.9293 SMD 197600 -10.1147 -14.2371 4.466 0 0 -369.629 PRESSURE: 197600 -11964 -179.418 353.674 -179.418 -11414.3 -81.3956 347.793 -74.84 -13121.4 GPRESSURE: 197600 262.093 -115.394 194.505 -111.425 360.368 41.2638 287.577 48.291 -1235.74 PRESSAVG: 197600 524.776 -93.1652 68.9943 -93.1652 540.616 -56.1038 62.4619 -56.3788 -1080.3 GPRESSAVG: 197600 529.042 -82.695 70.964 -97.7492 542.419 -56.8381 58.1638 -46.6928 -1086.14 ENERGY: 197600 6397.4701 12195.2036 5022.2628 247.6430 -113117.1456 1015.3718 0.6842 0.0000 35378.5621 -52859.9479 309.9650 -88238.5100 -52667.5774 310.0816 -12166.6119 -204.4253 455361.3350 -4.9687 -4.8923 SMD 197700 -10.0121 -14.1951 4.68495 0 0 -446.038 PRESSURE: 197700 -11908.1 -94.7685 -83.9775 -94.7685 -11172.1 448.388 -89.2455 453.269 -12274.1 GPRESSURE: 197700 675.361 130.345 -167.498 -58.3969 823.049 343.594 86.5636 258.926 -599.952 PRESSAVG: 197700 440.426 -38.9573 7.89904 -38.9573 636.023 -9.87053 1.46114 -0.221198 -1106.38 GPRESSAVG: 197700 449.801 -42.6074 6.02747 -36.5037 624.027 -15.4615 6.54846 1.29832 -1101.36 ENERGY: 197700 6433.8668 12217.1469 4961.5718 252.7549 -113252.6119 1229.2270 1.3663 0.0000 35339.0420 -52817.6361 309.6187 -88156.6782 -52636.1177 310.4893 -11784.7610 299.4861 454379.0756 -9.9774 -9.1785 SMD 197800 -10.108 -13.8605 5.19886 0 0 -624.915 PRESSURE: 197800 -12305.1 -225.528 -332.85 -225.528 -11858.9 -87.3051 -336.158 -74.3355 -13250.2 GPRESSURE: 197800 80.4828 -20.8144 -307.523 17.7209 193.278 -127.838 -142.822 -130.645 -1604.34 PRESSAVG: 197800 534.574 -44.0975 27.2083 -44.0975 600.512 0.569378 21.4108 6.79227 -1018.02 GPRESSAVG: 197800 520.331 -43.6742 36.824 -45.0921 605.899 6.98864 23.2189 -4.85568 -1015.51 ENERGY: 197800 6436.4531 12370.0333 5046.1919 226.7574 -113163.7350 1043.1118 1.1296 0.0000 35265.7978 -52774.2600 308.9770 -88040.0578 -52587.0398 310.0992 -12471.3923 -443.5259 456372.9692 39.0217 36.9055 SMD 197900 -9.80937 -13.9431 4.98857 0 0 -552.209 PRESSURE: 197900 -11816.4 63.5849 93.935 63.5849 -11346 286.256 96.6075 299.332 -12814.1 GPRESSURE: 197900 606.039 8.07335 186.855 167.718 591.75 291.878 256.349 100.669 -1067.1 PRESSAVG: 197900 526.293 -32.0838 18.6168 -32.0838 611.764 80.0523 18.1251 90.9384 -1097.75 GPRESSAVG: 197900 524.115 -41.6476 13.3132 -31.2822 613.496 81.5545 6.68744 84.5094 -1096.87 ENERGY: 197900 6493.0232 12331.1693 4961.7184 243.1389 -113143.0265 1104.4503 1.7556 0.0000 35356.0971 -52651.6737 309.7681 -88007.7708 -52465.2793 310.0893 -11992.1331 43.5646 456142.8813 13.4371 13.5792 SMD 198000 -9.409 -13.5829 4.92511 0 0 -530.509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 198000 -12360.9 -521.624 173.57 -521.624 -11393.2 109.491 174.35 121.292 -13083.9 GPRESSURE: 198000 194.791 -310.484 22.9395 -116.985 680.843 57.1955 103.41 -172.139 -1059.25 PRESSAVG: 198000 390.617 16.7644 44.3038 16.7644 591.45 -26.0131 45.6663 -11.8323 -974.082 GPRESSAVG: 198000 399.442 29.3954 37.9624 10.8028 588.08 -29.2449 46.3295 4.23904 -977.825 TIMING: 198000 CPU: 4513.61, 0.0228916/step Wall: 4513.61, 0.0228916/step, 36.8937 hours remaining, 175.324219 MB of memory 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 6497.4990 12249.5537 5049.5584 246.0830 -113340.3041 1234.7408 1.3480 0.0000 35385.9694 -52675.5519 310.0299 -88061.5213 -52490.0080 310.7890 -12279.3694 -61.2047 455454.9520 2.6615 3.2323 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 -9.17461 -13.2243 5.06718 0 0 -580.212 PRESSURE: 198100 -12380.3 -735.894 392.484 -735.894 -12248.7 74.3155 399.98 86.8541 -13239.9 GPRESSURE: 198100 91.7764 -549.872 371.192 -638.514 103.794 -40.1196 344.769 321.162 -1036.66 PRESSAVG: 198100 473.103 -129.043 83.8316 -129.043 585.526 -16.663 88.8463 -4.38401 -1041.54 GPRESSAVG: 198100 464.552 -135.374 89.5667 -133.913 582.999 -12.8563 89.4543 -15.2039 -1029.81 ENERGY: 198100 6466.7104 12309.6584 4969.0590 254.6114 -113381.9389 1142.7733 1.9012 0.0000 35593.2493 -52643.9760 311.8459 -88237.2252 -52456.6410 310.8900 -12622.9515 -280.3623 456089.5698 5.6966 5.9130 SMD 198200 -9.37299 -13.6753 4.67508 0 0 -444.345 PRESSURE: 198200 -12355.3 -211.889 247.353 -211.889 -11855.3 93.7276 255.153 101.744 -13030.2 GPRESSURE: 198200 340.453 -132.46 103.46 -111.791 422.865 109.981 195.404 179.392 -1178.62 PRESSAVG: 198200 536.933 -161.796 27.867 -161.796 635.684 6.4881 36.4375 14.9593 -1157.61 GPRESSAVG: 198200 543.955 -166.502 26.4732 -159.876 639.079 3.62721 33.7832 26.8425 -1169.34 ENERGY: 198200 6493.7236 12381.5841 5000.6182 264.1401 -113192.5390 1141.2909 0.9938 0.0000 35286.6971 -52623.4911 309.1601 -87910.1882 -52434.6495 310.8552 -12413.6073 -138.4324 455633.3124 5.0030 4.5636 SMD 198300 -9.56597 -13.9438 4.33369 0 0 -326.095 PRESSURE: 198300 -12405.7 -429.999 111.418 -429.999 -12125.3 -80.4951 124.406 -66.9367 -13847.3 GPRESSURE: 198300 -150.099 -349.803 -8.64184 -255.892 23.8394 30.6428 108.942 -21.3711 -1793.16 PRESSAVG: 198300 472.792 -194.298 36.9191 -194.298 689.464 -50.6069 45.3399 -38.8588 -1046.01 GPRESSAVG: 198300 468.978 -193.847 34.3866 -190.992 691.937 -56.1519 46.1971 -38.9232 -1043.74 ENERGY: 198300 6439.4007 12304.7340 5039.2167 249.9766 -112955.3108 829.6325 0.9211 0.0000 35470.3461 -52621.0831 310.7691 -88091.4292 -52426.4772 310.8973 -12792.7828 -639.8068 455911.2091 38.7498 39.0597 SMD 198400 -9.76095 -13.5119 4.53436 0 0 -396.157 PRESSURE: 198400 -10880.3 -349.924 204.368 -349.924 -11388.6 -517.506 211.02 -505.189 -13138.4 GPRESSURE: 198400 1318.15 -228.547 97.554 -296.421 1019.83 -153.742 201.846 -275.475 -769.197 PRESSAVG: 198400 574.703 -274.287 125.33 -274.287 613.41 45.6365 133.689 60.2015 -1272.95 GPRESSAVG: 198400 564.628 -265.789 133.385 -284.499 609.693 47.6185 133.064 54.2524 -1259.95 ENERGY: 198400 6369.1028 12396.3645 5022.4485 251.2922 -113177.5354 1142.2122 1.8235 0.0000 35451.6123 -52542.6795 310.6050 -87994.2918 -52358.8761 310.8422 -11802.4463 522.9258 453470.6362 -28.2783 -28.5414 SMD 198500 -10.0486 -13.1322 5.12227 0 0 -600.739 PRESSURE: 198500 -11594.6 -308.604 177.217 -308.604 -11012.1 212.734 185.349 222.744 -13451.2 GPRESSURE: 198500 535.239 -296.051 257.812 -102.307 806.478 194.119 274.927 120.757 -1444.63 PRESSAVG: 198500 667.868 -278.116 133.01 -278.116 598.127 35.7727 141.758 45.2629 -1242.44 GPRESSAVG: 198500 670.518 -282.517 131.271 -269.738 591.793 24.1334 150.155 61.315 -1245.3 ENERGY: 198500 6405.1013 12211.8945 5018.7961 274.6042 -113436.0517 1199.7969 1.0874 0.0000 35678.1950 -52646.5764 312.5902 -88324.7713 -52456.2750 311.9669 -12019.2868 -34.3035 454469.9824 7.8505 5.6716 SMD 198600 -9.8499 -13.4555 4.87731 0 0 -515.99 PRESSURE: 198600 -12233.5 -416.156 -189.558 -416.156 -11685.8 47.3759 -181.213 58.1642 -12980.9 GPRESSURE: 198600 -266.199 -216.216 -17.7436 -160.811 132.472 -35.334 -86.591 -54.8188 -1112.9 PRESSAVG: 198600 503.916 -232.189 63.4135 -232.189 549.398 34.5407 71.1601 47.5778 -1111.38 GPRESSAVG: 198600 500.255 -234.438 56.6609 -231.284 559.851 43.6089 75.5623 27.1532 -1121.67 ENERGY: 198600 6543.7109 12339.9768 4998.0261 248.3263 -112955.6461 801.7027 1.0290 0.0000 35410.6491 -52612.2253 310.2461 -88022.8743 -52422.6517 311.7052 -12300.0958 -415.5410 454846.2922 -19.3542 -20.5205 SMD 198700 -9.21856 -14.0794 4.30746 0 0 -318.374 PRESSURE: 198700 -11744 -511.398 -1.28721 -511.398 -11963.1 95.4924 -5.4418 105.246 -13074.9 GPRESSURE: 198700 506.962 -228.707 18.9665 -173.038 370.927 76.6677 125.777 -11.2533 -872.821 PRESSAVG: 198700 415.833 -56.2446 -18.0304 -56.2446 545.847 52.2378 -14.6694 62.5192 -1059.8 GPRESSAVG: 198700 428.645 -51.4172 -19.6457 -49.7456 544.728 60.5371 -29.6004 63.8704 -1051.42 ENERGY: 198700 6548.6753 12337.4322 4979.1471 256.0591 -113297.9055 992.2829 0.7641 0.0000 35648.9839 -52534.5608 312.3342 -88183.5447 -52351.1129 311.5866 -12260.6573 1.6893 454192.1288 -32.7056 -26.0165 SMD 198800 -9.30958 -13.7336 4.63341 0 0 -431.954 PRESSURE: 198800 -11654.5 308.524 -269.651 308.524 -12015.4 77.7249 -270.252 86.2456 -13079.3 GPRESSURE: 198800 405.878 214.136 -88.5458 138.739 271.011 64.2213 -33.2253 42.5766 -1118.81 PRESSAVG: 198800 610.36 -96.9151 -45.4083 -96.9151 469.565 -10.0331 -48.6415 -3.54227 -1030.46 GPRESSAVG: 198800 608.377 -105.916 -47.9607 -107.524 466.286 -18.2041 -38.279 9.25285 -1035.76 ENERGY: 198800 6534.9424 12425.9921 5009.0031 249.8367 -113117.7347 1004.0820 0.7232 0.0000 35344.7539 -52548.4013 309.6688 -87893.1553 -52376.4913 311.6227 -12249.7118 -147.3070 454587.6863 16.4880 12.9687 SMD 198900 -9.68362 -13.1032 4.88943 0 0 -521.242 PRESSURE: 198900 -11548.7 -64.5188 211.636 -64.5188 -11954.4 -235.635 206.659 -234.596 -13344.7 GPRESSURE: 198900 413.291 -129.312 209.839 -104.068 546.412 -105.494 90.7778 -143.269 -1110.25 PRESSAVG: 198900 534.129 -28.6995 97.0543 -28.6995 480.726 -96.0869 93.7011 -91.362 -1045.53 GPRESSAVG: 198900 532.385 -18.6381 106.396 -38.2441 475.295 -90.596 82.6816 -98.4811 -1034.72 ENERGY: 198900 6432.4554 12396.2500 5090.1375 238.2364 -113070.9311 1031.6263 1.0998 0.0000 35350.8364 -52530.2892 309.7220 -87881.1256 -52342.2797 311.0089 -12282.5947 -50.1811 455091.6429 -10.2251 -9.0129 SMD 199000 -9.42644 -12.9731 4.67798 0 0 -448.133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 199000 -11356.3 -254.283 205.453 -254.283 -11613.9 18.2752 199.894 16.6075 -12677.8 GPRESSURE: 199000 953.119 -32.0768 155.623 -95.1795 788.929 40.7596 140.433 170.406 -794.068 PRESSAVG: 199000 537.175 -64.0085 55.0598 -64.0085 468.541 -0.716431 48.9614 -0.232229 -1017.31 GPRESSAVG: 199000 546.383 -63.1229 55.9559 -43.3946 477.852 -1.9198 51.3138 -5.72305 -1025.54 TIMING: 199000 CPU: 4536.48, 0.0228664/step Wall: 4536.48, 0.0228664/step, 36.8467 hours remaining, 175.324219 MB of memory 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 6474.3707 12238.2185 5073.4999 250.9796 -113308.2585 1376.5502 2.8604 0.0000 35403.1175 -52488.6617 310.1801 -87891.7792 -52307.4021 311.1100 -11882.6559 315.9933 454556.9373 -3.8655 -0.4344 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 -9.30831 -13.3362 4.57692 0 0 -413.373 PRESSURE: 199100 -12660.5 -315.842 -106.208 -315.842 -11678.6 -88.9582 -107.985 -83.6522 -13233.9 GPRESSURE: 199100 -18.4146 -107.366 53.4684 -44.2665 356.999 -2.70771 -61.2358 -18.9221 -1237.03 PRESSAVG: 199100 495.604 -17.6752 198.483 -17.6752 448.561 32.9559 195.324 32.4146 -886.685 GPRESSAVG: 199100 489.487 -12.5641 185.925 -21.8867 448.471 31.9002 201.172 44.7413 -895.197 ENERGY: 199100 6562.1739 12318.1140 5098.2843 266.6362 -113169.3003 954.3565 0.8634 0.0000 35500.1925 -52468.6794 311.0306 -87968.8719 -52282.7717 311.5708 -12524.3551 -299.4806 454926.4474 19.1599 14.2540 SMD 199200 -9.92578 -13.2264 4.71277 0 0 -460.913 PRESSURE: 199200 -11393.3 12.7746 -109.214 12.7746 -11164.9 187.267 -103.737 193.98 -13061.4 GPRESSURE: 199200 1157.83 -55.1959 56.799 147.156 935.713 174.579 151.024 -59.1136 -767.694 PRESSAVG: 199200 564.126 -6.16205 20.3424 -6.16205 477.73 -10.737 20.5393 -4.66537 -1014.81 GPRESSAVG: 199200 565.315 -23.7163 29.1773 -5.52635 480.792 -6.11091 21.2945 -24.1244 -1009.52 ENERGY: 199200 6440.4732 12209.3357 5092.3840 248.5943 -113267.2574 1207.5965 2.3983 0.0000 35519.0996 -52547.3758 311.1963 -88066.4755 -52362.4837 311.0828 -11873.1944 441.9483 454669.0628 9.0153 12.1966 SMD 199300 -10.2556 -13.6599 4.60182 0 0 -422.718 PRESSURE: 199300 -11738.1 -178.155 220.327 -178.155 -12135.3 -126.96 224.157 -120.95 -13389.9 GPRESSURE: 199300 451.601 -164.263 188.692 -262.02 347.142 -183.61 235.19 -175.197 -1299.51 PRESSAVG: 199300 490.757 -56.5149 160.76 -56.5149 582.256 -43.4265 164.99 -35.1677 -1071.59 GPRESSAVG: 199300 481.329 -40.3138 157.89 -60.3569 579.201 -52.6821 161.02 -34.0271 -1069.41 ENERGY: 199300 6461.3250 12305.2417 5044.2193 276.6517 -113246.3872 1153.1634 1.4332 0.0000 35527.1383 -52477.2145 311.2667 -88004.3528 -52287.1602 311.2819 -12421.0873 -166.9232 455385.7419 0.4744 -2.9587 SMD 199400 -10.483 -14.4524 4.39491 0 0 -351.185 PRESSURE: 199400 -11400.5 -197.928 457.787 -197.928 -12667.6 -61.1293 461.041 -48.824 -12661.7 GPRESSURE: 199400 640.632 -364.298 462.635 -254.713 373.019 -248.636 426.616 -213.515 -1068.51 PRESSAVG: 199400 538.162 -3.30518 111.168 -3.30518 376.769 1.13094 116.637 7.78087 -968.297 GPRESSAVG: 199400 526.892 -17.4119 108.259 7.53301 384.022 2.75953 116.258 19.25 -971.676 ENERGY: 199400 6455.9250 12313.2764 5054.9289 264.2833 -113195.9525 1220.0088 2.0743 0.0000 35453.2342 -52432.2215 310.6192 -87885.4558 -52243.8298 311.6890 -12243.2947 -18.2860 455214.8849 -17.7886 -20.2541 SMD 199500 -10.7798 -15.0027 4.58535 0 0 -417.692 PRESSURE: 199500 -11702 -12.9761 -11.6626 -12.9761 -11991.2 -107.323 -10.4466 -85.7725 -12801.9 GPRESSURE: 199500 493.348 -140.921 -75.0985 -97.2522 490.785 -160.685 115.221 -235.849 -1063.1 PRESSAVG: 199500 700.653 -20.8414 171.24 -20.8414 410.198 -70.0076 175.249 -51.8421 -1109.56 GPRESSAVG: 199500 714.541 -22.6303 174.368 -28.2859 408.031 -70.9005 173.846 -47.394 -1112.45 ENERGY: 199500 6439.3923 12441.1406 5060.9550 240.5411 -113295.1871 1239.6997 2.6443 0.0000 35502.9073 -52367.9067 311.0544 -87870.8140 -52178.7404 312.2843 -12165.0057 -26.3230 454584.3271 0.4310 3.3739 SMD 199600 -10.7069 -14.3392 4.68216 0 0 -451.669 PRESSURE: 199600 -12857.9 39.5867 142.341 39.5867 -11647.9 -232.118 146.798 -223.882 -13522.2 GPRESSURE: 199600 -510.243 -174.873 29.5682 80.9532 395.462 -251.487 32.7006 -249.603 -1543.91 PRESSAVG: 199600 537.165 27.001 41.9948 27.001 463.077 -30.6567 47.8271 -13.7321 -1020.42 GPRESSAVG: 199600 538.758 35.7849 40.9694 31.7399 454.592 -22.1593 51.1091 -14.7765 -1009.93 ENERGY: 199600 6373.4734 12220.5400 5072.2408 240.6691 -113055.0936 1024.1052 0.6902 0.0000 35746.7167 -52376.6582 313.1905 -88123.3749 -52183.3984 311.7922 -12676.0040 -552.8960 455298.0407 -6.7253 -5.5269 SMD 199700 -10.0949 -14.5588 4.64209 0 0 -438.096 PRESSURE: 199700 -11675.1 -126.526 274.738 -126.526 -11540.9 106.165 278.628 110.572 -13237.9 GPRESSURE: 199700 412.852 -5.81654 258.978 -87.0809 596.529 34.1986 219.953 87.1948 -1206.09 PRESSAVG: 199700 573.607 -2.30965 136.649 -2.30965 495.965 -17.4739 142.876 -13.0685 -1060.42 GPRESSAVG: 199700 571.35 -2.12652 151.331 -3.34096 503.285 -24.1495 143.561 -18.9718 -1069.3 ENERGY: 199700 6355.1456 12302.2752 5067.0981 250.4091 -113108.5107 1061.2379 0.8139 0.0000 35696.2131 -52375.3178 312.7480 -88071.5309 -52188.9295 311.9444 -12151.2996 -65.5704 456189.5338 3.0492 1.7790 SMD 199800 -9.72777 -13.6584 4.5465 0 0 -405.238 PRESSURE: 199800 -11212.9 -224.047 -62.3751 -224.047 -11502.5 -205.28 -60.3233 -186.957 -13216.7 GPRESSURE: 199800 938.355 -27.9164 -99.5303 -185.45 718.846 -33.866 134.571 -8.60474 -990.489 PRESSAVG: 199800 505.567 -60.7114 125.77 -60.7114 473.132 -7.04512 127.658 4.11956 -1020.76 GPRESSAVG: 199800 510.174 -57.3452 116.144 -62.2828 476.311 -6.3034 131.107 0.157388 -1019.11 ENERGY: 199800 6376.6626 12348.3640 5031.4601 252.2185 -113048.0437 1269.0697 1.5931 0.0000 35335.6206 -52433.0552 309.5887 -87768.6758 -52246.6683 312.0635 -11977.3560 222.2370 456545.0052 -14.0211 -10.8755 SMD 199900 -9.45513 -13.4213 4.62834 0 0 -434.015 PRESSURE: 199900 -12004.3 -296.923 121.737 -296.923 -12272 -61.5384 119.636 -45.1365 -13604.6 GPRESSURE: 199900 140.318 -220.268 115.075 -301.39 185.349 5.56936 176.592 142.11 -1460.2 PRESSAVG: 199900 574.853 -62.4994 37.5039 -62.4994 608.496 -50.0728 35.8645 -30.8064 -1178.27 GPRESSAVG: 199900 570.413 -72.8093 40.8085 -58.3706 601.1 -48.3755 37.336 -38.5715 -1177.65 ENERGY: 199900 6338.2132 12334.2803 5051.2258 240.7319 -113073.1948 1196.2183 1.0672 0.0000 35395.0242 -52516.4340 310.1092 -87911.4581 -52327.4780 310.9658 -12626.9687 -378.1788 457021.6029 1.6931 -2.0447 SMDTITLE: TS CURRENT_POSITION FORCE SMD 200000 -9.67 -13.7033 4.58069 0 0 -417.809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 200000 -11064.1 -311.544 98.2579 -311.544 -11319.5 129.595 98.033 143.212 -12547.9 GPRESSURE: 200000 1171.99 -113.345 -99.1804 -23.3286 1119.7 76.0877 58.0786 46.7653 -687.873 PRESSAVG: 200000 503.009 -137.531 55.0779 -137.531 521.822 36.4422 54.8563 51.5054 -1010.26 GPRESSAVG: 200000 501.773 -123.88 49.1249 -143.702 519.159 30.6088 52.9321 59.2345 -1015.77 TIMING: 200000 CPU: 4559.28, 0.0228025/step Wall: 4559.28, 0.0228025/step, 36.7374 hours remaining, 175.324219 MB of memory 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 6409.3514 12228.2641 5025.1737 265.7133 -113273.7938 1319.5947 0.6678 0.0000 35452.4958 -52572.5331 310.6127 -88025.0289 -52388.9014 310.5020 -11643.8549 534.6056 455806.0371 4.8575 1.7216 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 -10.0292 -13.6541 4.8152 0 0 -499.625 PRESSURE: 200100 -11264.9 -273.14 183.438 -273.14 -11154.6 318.131 179.17 338.036 -12709.2 GPRESSURE: 200100 764.491 -16.6293 319.246 -258.561 814.881 181.587 377.499 94.6025 -721.631 PRESSAVG: 200100 563.691 -154.834 103.114 -154.834 557.539 -26.5346 99.8241 -13.1516 -1162.33 GPRESSAVG: 200100 571.996 -157.043 109.511 -148.388 547.854 -28.5684 98.3751 -11.6617 -1150.4 ENERGY: 200100 6409.9818 12172.6167 5031.7318 247.0781 -113386.4205 1495.0438 0.8552 0.0000 35431.3380 -52597.7750 310.4273 -88029.1130 -52409.9258 310.6713 -11709.5625 285.9138 455986.1718 -13.7000 -10.1844 SMD 200200 -10.1855 -13.9653 4.52358 0 0 -398.663 PRESSURE: 200200 -11448.4 -87.4809 77.299 -87.4809 -11660 61.4705 72.946 83.8057 -13140.7 GPRESSURE: 200200 488.697 -90.2015 33.7087 51.7661 616.47 12.9561 83.0778 31.7523 -1116.72 PRESSAVG: 200200 558.978 -171.307 1.53183 -171.307 567.802 -24.4836 -4.18172 -3.52066 -1194.6 GPRESSAVG: 200200 562.596 -177.683 0.708093 -184.301 580.202 -17.7202 -5.9707 -2.36579 -1201.77 ENERGY: 200200 6462.4564 12150.7566 5025.5324 259.1760 -113369.9412 1454.0784 1.5692 0.0000 35411.4842 -52604.8880 310.2534 -88016.3722 -52419.9610 311.0625 -12083.0203 -3.8497 456055.5392 -22.6078 -19.6577 LDB: ============= START OF LOAD BALANCING ============== 4572.58 LDB: ============== END OF LOAD BALANCING =============== 4572.58 SMD 200300 -10.1448 -13.9511 4.63792 0 0 -438.733 PRESSURE: 200300 -11129.3 -22.4468 326.244 -22.4468 -11391.9 212.607 323.117 236.812 -12866.2 GPRESSURE: 200300 808.179 132.529 106.223 218.599 821.356 58.8593 128.405 -178.064 -1039.97 PRESSAVG: 200300 504.837 -119.599 1.12549 -119.599 607.988 -57.8616 -0.777003 -32.1071 -1157.5 GPRESSAVG: 200300 501.009 -124.321 -10.8694 -112.887 608.465 -60.3057 3.56593 -30.0062 -1154.22 ENERGY: 200300 6459.7032 12382.1759 5083.1891 237.9218 -113357.3489 1350.4319 2.6893 0.0000 35227.9032 -52613.3345 308.6450 -87841.2377 -52428.9075 310.1839 -11795.8261 196.5219 455918.0742 -14.8932 -14.9151 LDB: ============= START OF LOAD BALANCING ============== 4574.86 LDB: TIME 4574.86 LOAD: AVG 1.56423 MAX 1.62187 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28564 LDB: TIME 4574.86 LOAD: AVG 1.56423 MAX 1.62187 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28564 LDB: ============== END OF LOAD BALANCING =============== 4574.86 SMD 200400 -10.0887 -14.002 4.84341 0 0 -510.467 PRESSURE: 200400 -12346.5 -107.837 -116.164 -107.837 -11536.2 -137.735 -121.537 -112.908 -13282.4 GPRESSURE: 200400 -66.4085 -64.239 -61.0016 64.2007 709.201 -58.1387 -179.063 -111.313 -1169.35 PRESSAVG: 200400 444.176 -125.113 -79.1778 -125.113 618.49 -18.5928 -83.4443 9.37939 -1147.85 GPRESSAVG: 200400 445.143 -117.653 -67.4577 -115.402 615.868 -11.1663 -81.5601 8.71475 -1137.9 ENERGY: 200400 6371.6203 12345.3241 5063.5009 245.2947 -113108.5453 1055.2915 2.6162 0.0000 35342.7930 -52682.1047 309.6516 -88024.8977 -52489.8620 310.7556 -12388.3614 -175.5193 456285.3275 -28.3936 -25.6297 SMD 200500 -10.2988 -13.9645 4.67964 0 0 -453.921 PRESSURE: 200500 -12146.2 -125.467 -149.247 -125.467 -12459.8 207.508 -155.051 222.902 -13929.1 GPRESSURE: 200500 498.378 -38.3563 -98.8658 -123.02 88.9823 108.995 90.7374 134.302 -1416.94 PRESSAVG: 200500 461.478 -105.054 -50.0743 -105.054 678.793 -9.06894 -53.6184 8.92853 -1105.74 GPRESSAVG: 200500 469.475 -107.652 -46.5021 -103.357 672.239 -6.93783 -59.54 6.37289 -1106.94 ENERGY: 200500 6438.0637 12355.9395 5047.8473 256.0008 -113450.8115 1252.6914 2.7949 0.0000 35407.9059 -52689.5680 310.2220 -88097.4738 -52507.0484 311.5514 -12845.0219 -276.5274 455723.8108 11.5111 11.5916 SMD 200600 -10.4017 -14.2025 4.41416 0 0 -362.042 PRESSURE: 200600 -11904.5 -150.04 70.0124 -150.04 -11123.3 377.171 59.0352 386.281 -13267.8 GPRESSURE: 200600 968.441 -299.576 79.2345 -151.479 1255.73 316.396 268.463 315.59 -756.065 PRESSAVG: 200600 512.908 -107.123 76.7416 -107.123 710.012 48.9229 67.0064 62.0841 -1261.44 GPRESSAVG: 200600 502.829 -111.556 72.6366 -117.876 710.421 43.8043 71.5937 63.8974 -1263.1 ENERGY: 200600 6424.5861 12262.6550 5043.1596 249.5072 -113562.8639 1501.1357 2.3868 0.0000 35393.4257 -52686.0077 310.0952 -88079.4334 -52500.4535 310.5914 -12098.5570 489.3704 454931.7860 -12.8414 -16.6173 SMD 200700 -10.5285 -14.6687 4.53532 0 0 -404.48 PRESSURE: 200700 -12539 -70.498 74.9532 -70.498 -11492.8 -19.1883 71.0571 -4.80249 -13298 GPRESSURE: 200700 86.024 -55.3991 -8.11219 38.8005 699.47 -44.3091 43.2241 116.606 -1159.57 PRESSAVG: 200700 489.542 -161.287 66.1501 -161.287 698.8 -17.7979 58.2571 -6.68976 -1204.4 GPRESSAVG: 200700 488.818 -153.435 68.8773 -154.533 686.441 -15.3637 51.3246 -8.63843 -1209.08 ENERGY: 200700 6470.2122 12302.1338 5056.0175 260.8290 -113059.3411 1083.1677 1.7352 0.0000 35262.8095 -52622.4362 308.9508 -87885.2457 -52440.9757 310.3852 -12443.2582 -124.6924 455626.2375 -5.3520 -11.2743 SMD 200800 -10.6349 -14.5462 4.55273 0 0 -410.876 PRESSURE: 200800 -11250.6 -294.324 83.2738 -294.324 -11443.5 128.979 84.6707 136.587 -13110.3 GPRESSURE: 200800 867.193 -279.45 45.3649 -229.093 708.045 289.705 -12.3391 67.4551 -680.098 PRESSAVG: 200800 432.825 -75.3971 92.9374 -75.3971 663.362 -63.7501 92.6355 -51.1039 -1157.19 GPRESSAVG: 200800 418.768 -76.3403 89.3466 -73.7572 670.958 -64.1356 93.9481 -59.1301 -1156.4 ENERGY: 200800 6391.2429 12163.1966 5107.5682 274.0749 -113384.5965 1298.1471 2.1636 0.0000 35416.6323 -52731.5709 310.2985 -88148.2032 -52544.1359 310.7635 -11934.8096 298.3799 454400.7240 -20.3343 -22.2238 SMD 200900 -10.5168 -14.8275 4.54058 0 0 -407.002 PRESSURE: 200900 -11801.3 18.4903 42.5872 18.4903 -11444.9 -91.4786 46.4411 -97.1989 -14281.8 GPRESSURE: 200900 -178.551 -111.568 79.3419 -40.0011 119.247 8.59888 137.348 26.041 -2091.27 PRESSAVG: 200900 490.785 -211.927 169.624 -211.927 617.221 -39.1192 172.819 -36.0873 -1113.32 GPRESSAVG: 200900 497.56 -211.179 157.098 -217.749 617.249 -45.4664 178.098 -27.1618 -1115.11 ENERGY: 200900 6398.8222 12316.6255 5115.4521 230.9696 -112942.2500 733.6316 2.0545 0.0000 35361.4128 -52783.2817 309.8147 -88144.6945 -52594.3889 310.0846 -12509.3076 -716.8588 456062.8010 -1.7715 -0.1015 SMD 201000 -10.5742 -14.7888 4.4504 0 0 -376.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 201000 -10835.7 -383.905 222.774 -383.905 -11210.1 -365.078 227.057 -360.295 -13132.1 GPRESSURE: 201000 662.779 -142.729 237.012 -364.01 787.288 -284.965 179.08 -114.317 -1231.05 PRESSAVG: 201000 624.522 -126.917 41.2615 -126.917 672.679 -122.101 43.9189 -125.827 -1168.87 GPRESSAVG: 201000 623.68 -137.384 47.6682 -126.687 682.474 -130.064 57.1569 -127.073 -1172.53 TIMING: 201000 CPU: 4582.2, 0.0229267/step Wall: 4582.2, 0.0229267/step, 36.9311 hours remaining, 175.324219 MB of memory 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 6303.4599 12183.3019 5069.7262 239.7668 -113058.9756 967.8388 1.2304 0.0000 35584.4101 -52709.2417 311.7685 -88293.6518 -52520.3862 310.4322 -11725.9510 73.0074 455278.7471 42.7759 44.5402 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 -10.7286 -14.7355 4.27591 0 0 -315.752 PRESSURE: 201100 -11252 -351.475 150.037 -351.475 -11354 -204.023 145.878 -189.278 -13107.2 GPRESSURE: 201100 683.694 -88.2869 31.487 -157.034 860.197 -87.5082 115.922 -13.8745 -907.114 PRESSAVG: 201100 597.302 -80.1992 103.154 -80.1992 619.401 -167.47 104.322 -158.4 -1283.03 GPRESSAVG: 201100 606.298 -73.7693 112.814 -77.6571 627.053 -160.73 94.4732 -153.035 -1275.01 ENERGY: 201100 6397.5072 12259.3093 5064.4193 243.9061 -113300.5567 1230.0562 1.2558 0.0000 35398.5812 -52705.5217 310.1404 -88104.1029 -52521.3925 310.6399 -11904.3953 212.2588 454062.5102 -22.1082 -13.8863 SMD 201200 -10.9902 -14.7157 4.60543 0 0 -430.573 PRESSURE: 201200 -11704.4 -96.079 -132.408 -96.079 -11494.7 -352.45 -133.593 -330.818 -13117.6 GPRESSURE: 201200 505.017 -105.601 91.3617 -15.2039 731.8 -321.472 -37.4361 -32.4412 -922.307 PRESSAVG: 201200 502.209 -170.87 59.3154 -170.87 633.774 -71.9849 57.6583 -53.7351 -1198.61 GPRESSAVG: 201200 514.843 -171.287 64.8669 -176.442 623.138 -75.9981 45.4452 -51.0368 -1198.87 ENERGY: 201200 6356.5964 12298.6200 5089.5074 246.8428 -112929.6536 822.0083 1.5536 0.0000 35478.7282 -52635.7968 310.8426 -88114.5251 -52448.5581 311.3818 -12105.5602 104.8366 453928.6409 -20.8768 -20.2967 SMD 201300 -11.2525 -14.5418 4.65832 0 0 -449.295 PRESSURE: 201300 -12281.3 -266.689 -94.096 -266.689 -12204.4 217.741 -88.1608 230.912 -13911.2 GPRESSURE: 201300 180.702 -178.522 70.4405 -294.415 81.9442 262.28 -33.1404 270.164 -1538.39 PRESSAVG: 201300 533.589 -68.3131 65.8462 -68.3131 606.539 -83.6264 69.9654 -65.4201 -1059.8 GPRESSAVG: 201300 526.286 -65.4587 52.2255 -68.7271 600.567 -75.6595 72.7493 -75.0693 -1054.95 ENERGY: 201300 6444.1245 12376.2075 5038.4264 251.6810 -112985.0782 707.5220 1.6185 0.0000 35433.4751 -52732.0233 310.4461 -88165.4983 -52538.7951 310.2775 -12798.9707 -425.2487 454617.4302 26.7744 23.9664 SMD 201400 -10.7292 -14.5042 5.03527 0 0 -580.59 PRESSURE: 201400 -11802.6 -463.112 343.157 -463.112 -11258 -7.68928 348.991 -2.4689 -13253.3 GPRESSURE: 201400 548.312 -312.182 171.476 -378.319 805.512 17.7137 31.812 63.2446 -991.652 PRESSAVG: 201400 635.319 -111.634 73.481 -111.634 593.42 28.9655 78.8978 39.7182 -1286.46 GPRESSAVG: 201400 623.398 -112.369 70.2473 -112.481 597.912 26.7617 87.2099 40.9589 -1288.87 ENERGY: 201400 6418.4484 12401.7088 5099.0148 250.1224 -113043.6567 833.8802 0.7403 0.0000 35279.8295 -52759.9123 309.0999 -88039.7418 -52577.0479 310.6689 -12104.6338 120.7239 455003.6471 -19.2399 -22.5188 SMD 201500 -10.7635 -14.4762 4.68334 0 0 -458.681 PRESSURE: 201500 -11288.8 -126.38 492.509 -126.38 -11008 -284.379 493.184 -289.481 -12273.5 GPRESSURE: 201500 1029.16 -110.954 330.962 -115.257 1085.72 -154.926 276.747 -144.079 -433.902 PRESSAVG: 201500 451.18 -111.469 -1.73483 -111.469 682.151 -190.336 1.11447 -190.571 -1182.5 GPRESSAVG: 201500 447.057 -116.008 -3.13367 -108.751 682.017 -191.355 -6.91252 -179.038 -1185.33 ENERGY: 201500 6343.2910 12151.1830 5087.3162 236.1970 -113045.6216 1096.9254 0.7923 0.0000 35334.2499 -52795.6668 309.5767 -88129.9168 -52608.4084 309.8748 -11523.4423 560.3261 455121.6648 -16.3885 -18.7517 SMD 201600 -10.6977 -14.1189 5.02885 0 0 -579.056 PRESSURE: 201600 -11449.5 -13.4318 -216.967 -13.4318 -11366.3 -368.895 -210.638 -369.948 -13113.3 GPRESSURE: 201600 790.936 -125.359 -63.6243 -71.7961 685.688 -287.421 -127.172 -150.353 -949.499 PRESSAVG: 201600 543.786 -139.871 -87.1169 -139.871 607.975 -33.005 -84.6156 -38.2725 -1133.18 GPRESSAVG: 201600 554.761 -143.891 -73.4593 -139.607 606.515 -26.4482 -76.2211 -45.849 -1137.69 ENERGY: 201600 6360.2022 12239.5969 5065.6096 233.2469 -113338.4015 1101.6139 0.7240 0.0000 35564.3736 -52773.0345 311.5929 -88337.4080 -52589.2255 310.0095 -11976.3729 175.7081 455166.5220 6.1947 7.8619 SMD 201700 -10.4692 -14.5786 4.62917 0 0 -440.555 PRESSURE: 201700 -12143.2 -309.331 -124.436 -309.331 -11585 56.0701 -121.168 55.7865 -13786.2 GPRESSURE: 201700 -151.45 -101.157 -138.876 -325.879 279.987 204.087 -133.628 78.4163 -1801.9 PRESSAVG: 201700 568.194 -123.602 -99.3061 -123.602 626.318 -4.58702 -95.7548 -7.07108 -1122.13 GPRESSAVG: 201700 564.187 -125.418 -99.9352 -117.029 630.476 -8.61222 -103.284 -2.83501 -1113.23 ENERGY: 201700 6453.0108 12256.1507 5024.7162 232.3249 -112894.6349 842.2343 0.2568 0.0000 35353.3005 -52732.6407 309.7436 -88085.9412 -52540.7699 310.3261 -12504.7919 -557.7888 456430.8278 24.1268 27.1428 SMD 201800 -10.5568 -14.5263 4.72785 0 0 -475.184 PRESSURE: 201800 -12266.7 -395.608 -151.473 -395.608 -10962.5 72.1373 -145.702 77.2499 -13357.2 GPRESSURE: 201800 144.431 -236.079 -270.623 -210.113 884.815 66.475 117.275 76.2069 -1193.27 PRESSAVG: 201800 443.094 -112.57 -108.658 -112.57 647.244 -96.8039 -106.896 -91.2281 -1141.5 GPRESSAVG: 201800 439.387 -99.8064 -115.853 -117.595 653.117 -99.0963 -91.7777 -90.7879 -1138.59 ENERGY: 201800 6413.8434 12362.0782 5051.9724 245.4885 -113490.7232 1362.7435 0.5960 0.0000 35364.0311 -52689.9701 309.8376 -88054.0011 -52505.7110 310.2743 -12195.4488 -54.6757 454951.6402 -17.0527 -15.3637 SMD 201900 -10.6362 -14.3895 4.86274 0 0 -522.392 PRESSURE: 201900 -11922.9 -42.6242 53.8877 -42.6242 -11561.5 -153.413 58.5778 -138.291 -13046.6 GPRESSURE: 201900 621.237 113.575 21.8268 -100.603 499.662 -238.234 206.918 -127.364 -1010.37 PRESSAVG: 201900 469.721 -123.701 33.5659 -123.701 731.968 -25.444 39.8672 -16.9281 -1185.01 GPRESSAVG: 201900 476.27 -124.065 34.7459 -123.955 735.045 -18.48 21.9239 -20.7923 -1193.94 ENERGY: 201900 6458.4408 12308.8370 4969.0629 239.0352 -113097.6677 1046.1607 0.3212 0.0000 35384.0929 -52691.7170 310.0134 -88075.8100 -52503.0563 310.7092 -12177.0064 36.8439 455942.1021 5.5592 5.7928 SMD 202000 -10.4235 -14.4631 4.83725 0 0 -513.885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 202000 -11817.7 -150.323 -132.829 -150.323 -11871.5 -129.586 -123.287 -111.351 -13623.6 GPRESSURE: 202000 717.55 -139.205 -157.396 -265.561 465.671 130.22 -55.0972 43.1168 -1337.07 PRESSAVG: 202000 630.048 -155.04 13.9488 -155.04 675.112 -12.2404 21.7053 6.18455 -1265.39 GPRESSAVG: 202000 631.864 -153.686 14.6883 -155.488 666.845 -19.4257 15.9679 14.9948 -1267.37 TIMING: 202000 CPU: 4604.98, 0.0227745/step Wall: 4604.98, 0.0227745/step, 36.6795 hours remaining, 175.324219 MB of memory 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 6433.3521 12303.8038 5091.0096 244.3970 -113419.2779 1349.0834 0.7192 0.0000 35267.9996 -52728.9130 308.9963 -87996.9126 -52538.7872 309.7227 -12437.5775 -51.2831 456176.9508 13.2555 10.4477 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 -10.7847 -14.6373 4.64228 0 0 -446.499 PRESSURE: 202100 -11046.9 -244.188 183.17 -244.188 -11398.6 92.809 195.258 109.554 -13782.2 GPRESSURE: 202100 1205.73 -315.139 135.664 -222.203 891.371 -218.935 -25.399 -39.3306 -1187.03 PRESSAVG: 202100 677.075 -238.699 7.72267 -238.699 493.634 69.3469 17.9196 90.7743 -1193.46 GPRESSAVG: 202100 670.636 -241.501 11.3272 -234.346 491.515 72.5607 27.1756 72.3647 -1187.4 ENERGY: 202100 6453.9124 12334.4999 5037.2217 231.9744 -113561.5833 1437.4325 0.9510 0.0000 35415.5753 -52650.0160 310.2892 -88065.5913 -52466.2347 310.5799 -12075.8790 303.3568 456082.3405 -7.5837 -8.4171 SMD 202200 -10.7462 -14.1374 4.5232 0 0 -405.481 PRESSURE: 202200 -11927.2 -78.8151 339.528 -78.8151 -11692.4 251.211 344.849 275.885 -13840.3 GPRESSURE: 202200 331.096 -189.169 72.4295 10.1966 306.147 -1.3477 59.1026 120.838 -1575.8 PRESSAVG: 202200 681.721 -266.315 66.2036 -266.315 582.247 -5.0706 76.1355 12.0189 -1228.72 GPRESSAVG: 202200 683.278 -269.958 65.3526 -272.512 584.754 -12.8882 76.5363 20.5323 -1234.32 ENERGY: 202200 6460.0113 12240.5179 5087.4216 242.8205 -113265.3147 1242.3648 0.9815 0.0000 35448.9897 -52542.2073 310.5820 -87991.1970 -52354.8334 311.1204 -12486.6574 -312.8512 456898.6056 11.7484 11.2372 SMD 202300 -10.5786 -13.8737 4.88982 0 0 -533.188 PRESSURE: 202300 -11164.9 -38.8603 64.0058 -38.8603 -11558.8 -245.841 70.6683 -220.046 -13190.6 GPRESSURE: 202300 687.878 -238.146 87.3352 -39.3901 403.075 -195.271 57.4374 57.2509 -1129.02 PRESSAVG: 202300 545.236 -103.692 3.78869 -103.692 634.612 32.4402 7.14397 57.2655 -1109.11 GPRESSAVG: 202300 535.489 -102.818 3.92242 -98.3926 641.372 38.2548 7.81924 57.5904 -1108.64 ENERGY: 202300 6410.3691 12245.4342 5064.0167 255.4324 -113300.3734 1377.4343 1.1235 0.0000 35452.6872 -52493.8760 310.6144 -87946.5632 -52309.0375 310.6799 -11971.4004 -12.6885 457625.2197 23.5788 22.7394 SMD 202400 -10.293 -13.604 4.98772 0 0 -567.547 PRESSURE: 202400 -10947.4 -503.643 74.493 -503.643 -11029.7 0.314108 77.2676 15.8966 -13104.8 GPRESSURE: 202400 1007.04 -186.009 173.724 -169.07 912.555 -42.6283 15.3493 53.8471 -864.227 PRESSAVG: 202400 546.398 -74.3519 92.8958 -74.3519 534.801 42.0582 100.423 64.1132 -1114.39 GPRESSAVG: 202400 556.435 -73.6292 86.3536 -79.0191 532.457 55.6415 100.043 65.7815 -1114.86 ENERGY: 202400 6346.6941 12336.5537 5023.8961 245.2249 -113680.1528 1688.1500 0.8632 0.0000 35550.4466 -52488.3242 311.4709 -88038.7708 -52296.4799 311.2210 -11693.9742 351.7891 456197.8506 -11.0630 -8.6567 SMD 202500 -9.85938 -13.6867 4.39798 0 0 -363.022 PRESSURE: 202500 -11812.3 -676.406 4.2552 -676.406 -11627.9 40.8915 6.67605 58.9864 -13824.1 GPRESSURE: 202500 133.847 -397.84 122.232 -274.43 640.707 -69.0487 38.3514 44.6015 -1633.08 PRESSAVG: 202500 528.688 -135.118 28.6291 -135.118 674.297 44.0104 30.8379 61.5324 -1191.39 GPRESSAVG: 202500 528.245 -131.035 28.3114 -128.365 678.649 27.8984 33.1697 59.4035 -1186.08 ENERGY: 202500 6474.3544 12265.2361 5069.4709 242.1655 -113266.1453 1144.8262 1.5007 0.0000 35424.4032 -52644.1883 310.3666 -88068.5915 -52457.2745 311.4216 -12421.4137 -286.1753 455068.2376 3.8651 6.9386 SMD 202600 -10.0125 -14.0392 4.61414 0 0 -438.46 PRESSURE: 202600 -11506.1 -107.306 298.417 -107.306 -11552.5 52.451 290.988 74.2281 -13440.7 GPRESSURE: 202600 676.498 -75.496 203.489 -45.2834 880.152 -62.8699 -7.1409 115.758 -1306.4 PRESSAVG: 202600 614.995 -73.3299 -17.454 -73.3299 648.042 96.3194 -21.4079 115.331 -1252.28 GPRESSAVG: 202600 622.343 -76.2459 -11.3329 -71.463 642.272 93.4142 -25.7274 116.074 -1251.19 ENERGY: 202600 6358.7997 12291.4724 5091.1169 241.9097 -113440.0381 1313.8719 2.2255 0.0000 35328.7594 -52811.8827 309.5286 -88140.6420 -52623.5764 309.9160 -12166.4270 83.4165 455085.6202 3.5848 4.4747 SMD 202700 -10.274 -14.2697 4.8097 0 0 -506.747 PRESSURE: 202700 -11546.9 -125.54 -9.05189 -125.54 -11725.7 305.251 -6.30802 334.61 -13641.3 GPRESSURE: 202700 791.412 40.1656 -81.0466 13.8426 697.572 192.338 -96.074 81.8914 -1286.03 PRESSAVG: 202700 694.209 -55.712 -50.3478 -55.712 612.944 57.6931 -51.9733 84.6978 -1250.9 GPRESSAVG: 202700 686.291 -51.9867 -52.6486 -56.662 618.793 73.1042 -51.4637 75.58 -1249.37 ENERGY: 202700 6412.4949 12274.5145 5063.5870 247.0615 -113230.9601 1136.0481 1.4544 0.0000 35292.4675 -52803.3322 309.2107 -88095.7998 -52613.5883 310.0297 -12304.6124 67.6504 455201.4355 18.7504 18.5713 SMD 202800 -9.71834 -13.9277 4.51378 0 0 -404.291 PRESSURE: 202800 -11719.5 186.611 -59.0836 186.611 -12194.2 -60.1127 -50.7847 -37.7946 -13484.4 GPRESSURE: 202800 455.687 116.706 105.387 220.798 390.282 -104.937 -84.7047 83.3859 -1445.24 PRESSAVG: 202800 638.205 8.37898 -48.554 8.37898 575.969 122.917 -42.7293 146.681 -1233.6 GPRESSAVG: 202800 643.496 0.264134 -55.7662 16.724 577.969 114.662 -36.3533 150.797 -1237.58 ENERGY: 202800 6417.0153 12204.2997 5088.4332 246.7874 -113286.6510 1126.1120 1.4489 0.0000 35439.1054 -52763.4492 310.4954 -88202.5545 -52574.8966 310.0258 -12466.0460 -199.7583 455171.3230 -6.4769 -5.3714 SMD 202900 -9.67371 -13.5049 4.58181 0 0 -428.274 PRESSURE: 202900 -11449.1 -90.4547 -47.0102 -90.4547 -11944.6 312.663 -34.9807 325.77 -13152.4 GPRESSURE: 202900 866.388 -94.5655 56.3018 -227.785 571.432 74.2367 38.6812 140.002 -1063.65 PRESSAVG: 202900 730.11 42.278 -79.7019 42.278 574.074 46.4311 -70.4475 60.7936 -1220.95 GPRESSAVG: 202900 723.698 40.5228 -78.6329 26.304 564.031 46.0481 -66.7024 69.8485 -1206.12 ENERGY: 202900 6454.3450 12392.5910 5102.7695 252.2490 -113326.7065 1140.8359 1.5643 0.0000 35207.2323 -52775.1195 308.4639 -87982.3518 -52588.0518 309.6548 -12182.0146 124.7240 455146.2441 27.7463 27.2014 SMD 203000 -9.62205 -13.5904 4.5809 0 0 -428.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 203000 -11248.1 -562.129 -85.2475 -562.129 -12251.3 -160.392 -69.064 -147.56 -13428.2 GPRESSURE: 203000 745.092 -243.921 25.5942 -297.684 199.973 -3.09103 20.169 -227.149 -1315.28 PRESSAVG: 203000 583.762 -119.954 -22.1179 -119.954 596.945 89.6319 -7.54168 101.6 -1198.66 GPRESSAVG: 203000 580.31 -114.07 -10.6238 -119.184 606.16 87.8693 -13.1515 87.6567 -1208.63 TIMING: 203000 CPU: 4627.77, 0.0227948/step Wall: 4627.77, 0.0227948/step, 36.7059 hours remaining, 175.324219 MB of memory 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 6280.3440 12393.5786 5085.9020 250.9638 -113288.8626 1066.4002 2.0297 0.0000 35482.5131 -52727.1314 310.8757 -88209.6444 -52533.7080 310.4290 -12309.1680 -123.4054 454908.8566 -5.9831 -7.3856 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 -9.76018 -13.4502 4.74974 0 0 -487.303 PRESSURE: 203100 -10814.3 -78.756 -35.7467 -78.756 -11617.2 8.26992 -20.8956 34.35 -13216.7 GPRESSURE: 203100 1288.8 -14.8831 34.4557 -51.6055 626.057 73.6157 -135.845 148.491 -902.382 PRESSAVG: 203100 783.931 -14.9968 38.1432 -14.9968 513.065 18.5464 54.8285 38.8875 -1326.62 GPRESSAVG: 203100 788.397 -13.9548 38.9987 -13.2119 507.081 11.349 46.8087 49.6108 -1328.18 ENERGY: 203100 6323.5621 12358.4440 5027.0281 251.4529 -113391.9201 1308.8854 2.8326 0.0000 35350.4624 -52769.2525 309.7188 -88119.7149 -52581.1896 310.3729 -11882.7517 337.4928 453603.0389 -9.8734 -10.9022 SMD 203200 -9.84017 -13.7839 4.59313 0 0 -433.248 PRESSURE: 203200 -12098.8 -289.289 105.039 -289.289 -11594.7 279.601 119.439 285.217 -13884.9 GPRESSURE: 203200 504.153 -321.431 204.839 -275.654 342.349 -61.1474 114.145 20.0494 -1565.88 PRESSAVG: 203200 774.906 -55.8203 47.8837 -55.8203 544.599 51.6239 61.7657 65.2507 -1250.61 GPRESSAVG: 203200 778.348 -62.8289 33.816 -48.5067 540.29 48.3304 67.4267 66.951 -1249.72 ENERGY: 203200 6391.7474 12345.8267 5062.5904 241.5689 -113397.7655 1072.6970 1.8638 0.0000 35445.5843 -52835.8870 310.5522 -88281.4713 -52658.8252 310.3408 -12526.1396 -239.7912 453963.7418 22.9648 22.9734 SMD 203300 -9.56467 -13.8092 4.80376 0 0 -506.766 PRESSURE: 203300 -10693.3 -93.0562 187.829 -93.0562 -11289.3 273.834 196.971 292.03 -12643.5 GPRESSURE: 203300 1380.74 -76.6055 122.239 -162.421 904.595 -0.137357 161.156 278.174 -579.331 PRESSAVG: 203300 680.505 11.7591 76.7557 11.7591 473.884 -3.24466 89.2198 9.78963 -1268.72 GPRESSAVG: 203300 677.238 14.7862 75.6659 0.93486 473.215 4.49345 87.7204 10.3485 -1271 ENERGY: 203300 6345.1090 12280.7501 5026.9080 256.7127 -113480.2657 1264.5674 2.8842 0.0000 35475.3022 -52828.0321 310.8125 -88303.3343 -52644.4858 310.7365 -11542.0198 568.6690 454131.3397 -38.1091 -40.1829 SMD 203400 -9.20939 -13.4204 4.50256 0 0 -402.48 PRESSURE: 203400 -11188.8 -216.786 -76.7331 -216.786 -11298.7 256.467 -70.5127 268.765 -13711.5 GPRESSURE: 203400 759.591 -140.657 39.4268 -234.706 665.928 179.416 57.5474 335.305 -1503.38 PRESSAVG: 203400 779.029 12.7039 37.2269 12.7039 585.744 10.3219 44.7437 25.6343 -1332.17 GPRESSAVG: 203400 769.527 8.97106 40.7601 25.8793 598.081 12.654 40.9278 28.0623 -1335.59 ENERGY: 203400 6389.2310 12172.8086 5083.3485 248.6588 -113193.0381 1074.2904 1.5754 0.0000 35422.9293 -52800.1961 310.3537 -88223.1254 -52613.2319 309.6894 -12066.3391 -25.9538 454328.0989 10.8659 10.6734 SMD 203500 -9.09381 -13.6057 4.52883 0 0 -411.951 PRESSURE: 203500 -11780.3 73.9557 -170.712 73.9557 -11639.3 42.4583 -164.175 56.7092 -13837.9 GPRESSURE: 203500 270.848 270.428 -147.85 61.539 372.097 15.7027 -43.0807 -0.80654 -1758.47 PRESSAVG: 203500 641.088 78.7468 -3.84541 78.7468 617.185 -69.8098 1.93445 -56.7715 -1242.29 GPRESSAVG: 203500 649.197 81.5331 -3.02777 71.8988 618.471 -77.3901 6.3606 -56.6585 -1240.06 ENERGY: 203500 6442.2801 12272.8582 5014.9863 255.4379 -113167.0093 1029.2333 0.8928 0.0000 35403.7488 -52747.5717 310.1856 -88151.3206 -52550.7456 310.8081 -12419.1742 -371.8417 455794.2787 5.3259 9.2016 SMD 203600 -9.15319 -13.2801 4.68679 0 0 -467.173 PRESSURE: 203600 -11163.9 -262.773 -308.502 -262.773 -11004.4 36.5929 -302.839 41.4649 -13118.1 GPRESSURE: 203600 914.608 -55.4852 -168.009 103.196 1019.38 47.6767 -136.855 216.163 -1084.23 PRESSAVG: 203600 632.759 19.6816 -52.74 19.6816 562.13 -18.6328 -44.1543 -10.0666 -1092.35 GPRESSAVG: 203600 637.109 28.1306 -47.3045 20.0026 560.28 -4.63202 -33.2325 -16.1739 -1096.57 ENERGY: 203600 6470.9210 12223.6863 5050.2059 235.0371 -113295.3300 1183.3534 1.0160 0.0000 35365.3443 -52765.7660 309.8492 -88131.1103 -52584.7596 310.0093 -11762.1332 283.2514 455264.2606 34.1807 33.6059 SMD 203700 -9.21892 -12.9954 4.8103 0 0 -510.428 PRESSURE: 203700 -11697.5 -441.727 61.2959 -441.727 -12416.8 -143.341 66.733 -131.746 -12889.3 GPRESSURE: 203700 397.974 -374.129 -101.91 -152.454 51.363 -132.723 15.7513 92.1013 -790.789 PRESSAVG: 203700 505.378 21.4733 -78.1913 21.4733 543.378 -120.636 -71.2296 -111.824 -1075.65 GPRESSAVG: 203700 506.465 8.54624 -75.8846 9.59873 548.07 -119.614 -87.9982 -104.095 -1073.06 ENERGY: 203700 6369.0306 12339.6743 5059.4928 265.5863 -113403.3982 1250.6915 0.9624 0.0000 35317.0092 -52800.9512 309.4257 -88117.9604 -52610.0688 310.0179 -12334.5221 -113.8176 455100.5254 -8.9646 -6.1748 SMD 203800 -8.73159 -13.3736 4.78338 0 0 -501.423 PRESSURE: 203800 -11555.4 -362.113 -201.566 -362.113 -12583 -161.787 -199.435 -141.917 -13188.1 GPRESSURE: 203800 617.342 -120.361 -264.343 -136.122 159.247 -125.798 6.28519 -97.3646 -1214.45 PRESSAVG: 203800 559.912 -149.889 60.7284 -149.889 448.565 23.8688 63.4814 38.136 -1023.77 GPRESSAVG: 203800 558.511 -147.005 46.577 -141.379 450.347 19.4611 71.6209 32.8166 -1021.77 ENERGY: 203800 6487.2742 12380.8869 5056.7650 251.4575 -113403.8094 1224.1719 1.0169 0.0000 35337.4902 -52664.7469 309.6051 -88002.2371 -52477.3243 310.4513 -12442.1442 -145.9531 454795.2785 -5.0970 -4.3037 SMD 203900 -9.40458 -13.641 4.47917 0 0 -396.089 PRESSURE: 203900 -11873.6 107 -181.287 107 -11681.6 -96.4993 -170.932 -72.4128 -13584 GPRESSURE: 203900 553.087 97.8228 3.95302 105.575 747.733 -87.6573 114.528 -50.5281 -1243.25 PRESSAVG: 203900 628.614 -0.0460562 -17.3956 -0.0460562 506.033 25.0392 -10.0846 47.6709 -1069.68 GPRESSAVG: 203900 625.846 12.4402 -2.55682 1.52843 497.681 21.8063 -3.20179 50.9463 -1067.46 ENERGY: 203900 6481.9198 12316.5729 5081.0041 260.9148 -113211.4035 899.9205 1.9372 0.0000 35429.8035 -52739.3306 310.4139 -88169.1341 -52553.3745 310.8519 -12379.7107 19.1894 455800.1517 21.6547 18.6903 SMD 204000 -9.17854 -13.6562 4.68302 0 0 -467.254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 204000 -12116.7 -98.3841 34.4912 -98.3841 -11433 149.94 40.381 173.428 -13348.8 GPRESSURE: 204000 242.804 -90.6481 45.5542 66.2072 539.21 165.929 330.718 132.587 -1171.28 PRESSAVG: 204000 509.499 -81.0793 -25.6575 -81.0793 618.314 15.9388 -20.1025 42.1085 -1108.84 GPRESSAVG: 204000 507.585 -92.2678 -30.9998 -76.348 617.214 12.6976 -17.6542 46.1417 -1115.35 TIMING: 204000 CPU: 4650.51, 0.022736/step Wall: 4650.51, 0.022736/step, 36.605 hours remaining, 175.324219 MB of memory 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 6469.9602 12443.4918 5020.4920 252.9118 -113377.2325 1103.3289 1.8043 0.0000 35300.1027 -52785.1408 309.2775 -88085.2435 -52597.6053 311.2322 -12299.5214 -129.7543 455817.0118 6.3253 3.1490 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 -8.78911 -13.475 4.82728 0 0 -517.714 PRESSURE: 204100 -11325.5 -176.047 -169.6 -176.047 -11063.4 140.133 -160.248 154.501 -13390.6 GPRESSURE: 204100 886.267 -9.88479 28.1269 -106.331 1009.95 -0.237262 51.9917 127.1 -1119.9 PRESSAVG: 204100 517.146 -33.287 -21.8302 -33.287 637.667 -35.89 -15.8713 -17.7738 -1213.87 GPRESSAVG: 204100 514.007 -40.3387 -19.8739 -28.104 640.083 -23.8146 -24.7112 -23.9888 -1207.48 ENERGY: 204100 6412.3201 12141.4611 5022.4853 263.6908 -113393.1594 1175.1070 1.7770 0.0000 35613.3795 -52762.9386 312.0223 -88376.3181 -52569.7014 310.3638 -11926.4745 258.7731 455426.8373 -19.6856 -17.7962 SMD 204200 -9.04962 -13.2741 4.69188 0 0 -471.028 PRESSURE: 204200 -11674.8 60.2426 -108.631 60.2426 -11140.4 -25.9029 -99.1765 -13.8617 -13652.1 GPRESSURE: 204200 566.582 66.5537 -64.5806 40.4714 871.342 110.477 148.975 26.3536 -1241.94 PRESSAVG: 204200 601.918 -75.1197 2.91326 -75.1197 759.8 45.6719 11.9197 59.6329 -1225.62 GPRESSAVG: 204200 616.681 -63.7094 -1.09154 -81.0932 756.9 45.2721 27.605 64.6248 -1227.04 ENERGY: 204200 6446.1765 12399.9939 5005.6371 246.3982 -113613.8408 1310.8286 2.7372 0.0000 35435.3018 -52766.7674 310.4621 -88202.0692 -52586.9791 310.7281 -12155.7775 65.3281 455663.6333 45.3652 48.8456 LDB: ============= START OF LOAD BALANCING ============== 4663.73 LDB: ============== END OF LOAD BALANCING =============== 4663.73 SMD 204300 -9.17753 -12.9173 4.38408 0 0 -364.446 PRESSURE: 204300 -11537.4 -215.918 -162.185 -215.918 -10794.4 199.643 -153.863 204.673 -13233.7 GPRESSURE: 204300 716.502 8.26662 -39.8684 105.207 1220.7 90.1286 17.7412 272.574 -835.797 PRESSAVG: 204300 462.391 -68.2103 -51.7009 -68.2103 736.207 48.2509 -40.9219 58.8025 -1219.42 GPRESSAVG: 204300 458.362 -68.2613 -58.3372 -76.6735 731.053 41.0364 -37.8711 52.4223 -1215.25 ENERGY: 204300 6475.3219 12220.5858 4985.7181 255.8585 -113468.4254 1307.6994 1.8619 0.0000 35581.3327 -52640.0473 311.7415 -88221.3799 -52458.7182 311.5018 -11855.1638 367.1342 455455.6434 -6.9417 -8.6130 LDB: ============= START OF LOAD BALANCING ============== 4666.01 LDB: TIME 4666.01 LOAD: AVG 1.56195 MAX 1.6159 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28318 LDB: TIME 4666.01 LOAD: AVG 1.56195 MAX 1.6159 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28318 LDB: ============== END OF LOAD BALANCING =============== 4666.01 SMD 204400 -9.04244 -12.9968 4.3954 0 0 -368.726 PRESSURE: 204400 -11382 -506.491 103.366 -506.491 -11053.1 121.847 108.219 135.644 -13449.3 GPRESSURE: 204400 819.855 -467.107 127.573 -225.637 1048.02 280.809 195.13 37.0466 -1125.58 PRESSAVG: 204400 568.871 -126.496 -29.7374 -126.496 643.316 97.5049 -21.7653 107.697 -1236.66 GPRESSAVG: 204400 569.416 -133.259 -14.5933 -111.826 642.092 94.7328 -43.2229 119.801 -1237.16 ENERGY: 204400 6401.2147 12249.7803 5042.9230 231.6896 -113314.3040 1269.9850 1.0635 0.0000 35422.5535 -52695.0943 310.3504 -88117.6478 -52509.2879 310.9104 -11961.4580 247.4306 455842.4611 -8.1564 -8.5498 SMD 204500 -8.63382 -13.3499 4.50612 0 0 -407.536 PRESSURE: 204500 -11915.5 -144.235 119.133 -144.235 -11615.2 204.62 126.52 223.04 -13420.5 GPRESSURE: 204500 358.129 -61.779 184.919 -109.504 448.442 92.9702 187.604 38.6767 -1237.2 PRESSAVG: 204500 555.242 -128.023 38.2428 -128.023 650.923 -16.4455 45.9303 1.76367 -1166.38 GPRESSAVG: 204500 560.721 -130.061 35.0367 -131.188 654.553 -17.6876 49.269 -7.26566 -1160.34 ENERGY: 204500 6431.3494 12442.2330 5043.1212 267.8998 -113680.5931 1300.7640 1.2786 0.0000 35402.3937 -52791.5533 310.1738 -88193.9471 -52603.0886 309.6868 -12317.0496 -143.5426 455567.1994 13.2608 18.3105 SMD 204600 -8.89468 -13.4474 4.23569 0 0 -313.936 PRESSURE: 204600 -11745.7 -162.043 -222.884 -162.043 -11387 -114.922 -220.386 -99.9974 -14000.3 GPRESSURE: 204600 474.068 92.9168 -133.074 -64.2379 875.707 -88.4175 -272.967 -153.775 -1656.18 PRESSAVG: 204600 515.55 -34.2695 71.1995 -34.2695 656.287 -19.6596 77.8719 -2.82699 -1264.15 GPRESSAVG: 204600 504.886 -37.931 77.7255 -43.8271 658.36 -8.48353 82.641 -14.9582 -1272.05 ENERGY: 204600 6529.2002 12200.9647 5043.8629 225.6150 -113354.6995 1328.0558 1.2059 0.0000 35218.8711 -52806.9239 308.5658 -88025.7950 -52620.0167 310.4085 -12377.6570 -102.1335 456035.1021 -30.7706 -36.2666 SMD 204700 -8.96409 -13.3086 4.52151 0 0 -413.577 PRESSURE: 204700 -11905.9 -34.8756 186.473 -34.8756 -11633.9 85.914 193.304 100.253 -13729.7 GPRESSURE: 204700 654.379 144.497 141.051 59.4209 895.352 6.74491 142.464 27.8705 -1280.7 PRESSAVG: 204700 568.082 -103.77 -121.333 -103.77 667.895 -20.7222 -118.17 -6.3566 -1292.61 GPRESSAVG: 204700 571.325 -109.446 -132.371 -96.6655 669.506 -30.3292 -126.608 -2.0756 -1292.92 ENERGY: 204700 6447.1072 12279.1703 5091.4788 254.5121 -113560.6553 1300.3277 2.2089 0.0000 35369.5759 -52816.2744 309.8862 -88185.8503 -52630.2030 310.5448 -12423.1627 89.6757 455229.8970 -18.8766 -17.3640 SMD 204800 -8.77334 -13.3903 4.82167 0 0 -518.2 PRESSURE: 204800 -11929.6 -229.374 -150.084 -229.374 -11718.6 -332.483 -145.523 -315.74 -13432.7 GPRESSURE: 204800 351.782 10.8321 -148.97 -160.958 520.34 -301.587 -296.973 -342.966 -1133.21 PRESSAVG: 204800 456.052 -77.4345 -137.529 -77.4345 693.188 -19.2287 -131.633 -4.22554 -1040.47 GPRESSAVG: 204800 457.403 -70.7256 -135.598 -86.5448 690.068 -17.6008 -118.432 10.8695 -1043.06 ENERGY: 204800 6453.7840 12398.8709 5040.7699 253.1694 -113489.9919 1264.2781 2.1603 0.0000 35234.3761 -52842.5832 308.7017 -88076.9593 -52656.5723 309.9655 -12360.2917 -87.0280 455698.9774 36.2566 34.8040 SMD 204900 -8.91077 -13.1739 4.89737 0 0 -544.845 PRESSURE: 204900 -10947 -178.716 164.773 -178.716 -11315.6 -202.009 174.371 -189.162 -13578.8 GPRESSURE: 204900 818.748 84.2988 27.4145 -28.3023 710.586 -124.564 -24.87 -232.175 -1143.17 PRESSAVG: 204900 504.318 -39.1147 40.9668 -39.1147 732.712 -44.6902 49.6828 -31.7041 -1246.13 GPRESSAVG: 204900 490.592 -36.5338 47.3705 -32.5791 732.869 -37.9624 38.825 -41.2689 -1235.78 ENERGY: 204900 6381.2075 12452.5332 5066.6070 255.6148 -113429.9808 1336.2773 1.9562 0.0000 35072.2844 -52863.5005 307.2815 -87935.7849 -52679.4818 310.2511 -11947.1340 128.7216 455436.0814 -3.0347 -4.1058 SMD 205000 -8.84325 -13.251 4.93605 0 0 -558.628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 205000 -11762.3 -184.776 -105.298 -184.776 -10927.8 -309.651 -97.4356 -289.801 -13237 GPRESSURE: 205000 289.897 -198.76 -54.4351 -224.124 1002.99 -258.307 106.73 -56.4718 -845.765 PRESSAVG: 205000 510.187 -93.5518 46.912 -93.5518 769.03 17.8934 53.0649 36.5801 -1249.14 GPRESSAVG: 205000 515.698 -99.1073 42.5327 -87.1201 769.71 13.1459 52.5208 31.584 -1254.04 TIMING: 205000 CPU: 4673.29, 0.0227842/step Wall: 4673.29, 0.0227842/step, 36.6762 hours remaining, 175.324219 MB of memory 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 6518.9409 12235.8317 5075.3173 225.7168 -113585.3624 1351.6374 1.3604 0.0000 35308.3949 -52868.1630 309.3502 -88176.5578 -52686.9470 310.1594 -11975.6892 149.0391 454925.5790 10.0263 10.4575 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 -8.70268 -13.4044 4.5696 0 0 -431.671 PRESSURE: 205100 -11495.7 -71.0588 -86.9404 -71.0588 -11388.9 9.91292 -77.3591 25.9828 -13565.3 GPRESSURE: 205100 559.434 29.8057 -2.52006 -55.8311 710.804 -9.65408 -115.795 111.865 -1173.29 PRESSAVG: 205100 398.021 -46.2787 -45.7045 -46.2787 813.377 -14.4182 -36.3575 2.67288 -1157.95 GPRESSAVG: 205100 405.998 -45.0262 -43.4624 -58.8361 818.866 -20.2726 -34.0309 17.7066 -1159.04 ENERGY: 205100 6371.9853 12309.4222 5018.1312 246.4386 -113257.6749 1109.3383 0.9862 0.0000 35329.9394 -52871.4336 309.5390 -88201.3730 -52684.0915 309.2279 -12149.9914 32.3142 456771.4028 17.8156 21.9395 SMD 205200 -8.80263 -13.3922 4.50316 0 0 -408.94 PRESSURE: 205200 -12441.1 170.316 -345.441 170.316 -11382 323.742 -346.683 340.104 -13427.2 GPRESSURE: 205200 387.836 229 -259.729 123.415 989.673 319.382 -194.369 197.437 -1140.03 PRESSAVG: 205200 408.366 -85.0518 -79.068 -85.0518 757.911 58.4564 -73.9775 74.1678 -1082.79 GPRESSAVG: 205200 417.327 -73.8945 -79.3976 -83.2991 752.222 65.5007 -80.0269 53.0258 -1081.75 ENERGY: 205200 6408.9387 12308.4935 5073.1019 264.2491 -113557.1781 1260.9581 1.0891 0.0000 35370.0315 -52870.3162 309.8902 -88240.3478 -52676.9917 309.9462 -12416.7321 79.1602 455658.1565 27.8277 29.2657 SMD 205300 -9.31705 -13.8227 4.50982 0 0 -411.601 PRESSURE: 205300 -12116.8 -142.026 -355.473 -142.026 -11253.4 77.2581 -356.259 94.0654 -13094.6 GPRESSURE: 205300 567.167 19.6675 -165.633 -44.6725 778.413 33.2719 -45.4482 -112.264 -840.432 PRESSAVG: 205300 368.09 -77.8716 7.51802 -77.8716 725.252 -1.53898 5.87138 14.003 -1011.6 GPRESSAVG: 205300 357.071 -70.6416 3.42582 -81.4452 723.647 0.328056 13.9433 16.1651 -1011.41 ENERGY: 205300 6353.0281 12261.0011 5046.6600 255.8564 -113342.5349 1193.4294 0.8462 0.0000 35311.2165 -52920.4974 309.3749 -88231.7139 -52730.8763 310.4564 -12154.9462 168.3826 456079.1241 27.2458 23.1041 SMD 205400 -9.91557 -13.8674 4.85609 0 0 -532.241 PRESSURE: 205400 -12290.2 -306.811 95.3055 -306.811 -11492.2 73.542 97.4754 89.2449 -13067.6 GPRESSURE: 205400 459.526 -173.458 34.6534 -47.1586 512.537 8.06322 184.113 -143.763 -1170.43 PRESSAVG: 205400 512.089 -119.101 32.6608 -119.101 534.211 4.03143 34.786 23.6851 -1079.1 GPRESSAVG: 205400 514.497 -133.943 27.6541 -107.725 539.224 -0.40809 34.5267 26.534 -1092.12 ENERGY: 205400 6509.2439 12252.2249 5103.9171 262.8626 -113360.4322 1248.1117 0.3997 0.0000 35138.8585 -52844.8139 307.8648 -87983.6723 -52662.1130 308.4827 -12283.3396 -66.1213 455948.4594 -10.9329 -12.8010 SMD 205500 -10.1089 -14.4655 4.72405 0 0 -486.717 PRESSURE: 205500 -12089 -27.81 123.232 -27.81 -11880.2 173.163 127.341 185.283 -13652.9 GPRESSURE: 205500 515.638 24.513 107.704 109.08 452.532 94.8604 95.1274 208.177 -1542.54 PRESSAVG: 205500 533.606 -58.1421 54.1711 -58.1421 685.314 36.3978 57.4727 44.9962 -1166.17 GPRESSAVG: 205500 534.325 -51.5096 67.0284 -64.5641 682.956 33.1052 46.0833 43.5737 -1163.34 ENERGY: 205500 6344.2185 12333.2109 5032.7429 246.9819 -113155.7476 1031.7430 0.6052 0.0000 35337.5741 -52828.6711 309.6058 -88166.2452 -52645.6891 309.3597 -12540.6917 -191.4560 455938.9401 17.5817 17.9788 SMD 205600 -9.95567 -14.5582 4.42254 0 0 -382.323 PRESSURE: 205600 -11608 -214.673 150.868 -214.673 -11435.5 93.4657 161.173 102.956 -13542.3 GPRESSURE: 205600 520.671 -107.88 -5.71135 -31.6016 707.103 -41.4996 19.2407 -26.7544 -1542.98 PRESSAVG: 205600 570.221 -1.82994 60.7013 -1.82994 697.021 42.0958 66.8396 55.0206 -1207.74 GPRESSAVG: 205600 562.383 -8.49025 50.0584 -6.4252 699.137 35.4808 67.3043 52.4072 -1205.11 ENERGY: 205600 6421.3674 12326.8328 5077.0150 232.2472 -113402.1314 1241.1825 0.5849 0.0000 35176.2040 -52926.6976 308.1920 -88102.9016 -52738.2583 309.7769 -12195.2712 -105.0688 456919.7338 19.8338 18.8029 SMD 205700 -10.182 -14.1818 4.69473 0 0 -477.226 PRESSURE: 205700 -11164.9 175.396 -84.3509 175.396 -11131.6 44.6073 -75.3036 51.6067 -13467.2 GPRESSURE: 205700 978.031 78.6024 116.137 245.442 890.827 85.0707 -0.161828 -52.6339 -1327.56 PRESSAVG: 205700 557.217 16.1217 130.829 16.1217 730.79 30.5288 141.807 39.037 -1320.41 GPRESSAVG: 205700 566.38 27.3846 136.38 22.459 726.596 26.2837 141.591 41.6558 -1316.58 ENERGY: 205700 6469.3942 12325.7203 5050.0911 248.0150 -113426.7098 1216.0114 0.6811 0.0000 35251.9485 -52864.8482 308.8556 -88116.7967 -52683.3192 310.2142 -11921.2528 180.4327 455729.9265 -10.8010 -7.8694 SMD 205800 -9.9512 -13.8026 4.95569 0 0 -568.231 PRESSURE: 205800 -12230.6 173.463 80.0479 173.463 -11683.1 -79.2624 93.8273 -73.9123 -13584.9 GPRESSURE: 205800 300.341 176.494 125.572 275.725 620.704 -200.465 78.4477 -134.773 -1330.79 PRESSAVG: 205800 496.266 27.1779 -0.84361 27.1779 793.783 -17.5198 10.0145 -15.473 -1353.75 GPRESSAVG: 205800 502.354 9.56028 -3.36383 31.0493 797.955 7.6372 12.7619 -13.8477 -1351.31 ENERGY: 205800 6439.2270 12319.6812 5091.8533 236.6357 -113339.2122 1044.5080 0.9885 0.0000 35299.6194 -52906.6990 309.2733 -88206.3185 -52717.5088 309.9704 -12499.5383 -136.5800 455489.7257 -21.2349 -17.0009 SMD 205900 -9.71488 -13.432 5.02142 0 0 -591.414 PRESSURE: 205900 -11912 62.2577 200.143 62.2577 -11403.8 299.289 207.238 300.239 -13540.7 GPRESSURE: 205900 277.564 -39.3278 128.442 -154.805 653.139 -4.7657 241.748 28.2387 -1279.55 PRESSAVG: 205900 519.522 26.7165 141.409 26.7165 746.576 71.0881 152.91 73.7961 -1307.43 GPRESSAVG: 205900 505.98 47.163 142.145 9.79143 741.603 65.7914 149.215 78.9266 -1314.58 ENERGY: 205900 6423.3332 12334.6424 5036.5265 260.3757 -113541.7415 1120.1155 0.9786 0.0000 35493.8274 -52871.9422 310.9748 -88365.7696 -52681.2352 310.7141 -12285.5055 -116.2824 455753.1464 -13.7782 -22.3325 SMD 206000 -9.33683 -13.9583 4.63176 0 0 -456.394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 206000 -11919.5 -204.207 1.63032 -204.207 -11532.5 245.393 7.85071 240.542 -13201.8 GPRESSURE: 206000 268.216 73.8139 -53.9831 -171.149 312.285 265.475 -12.8327 65.6344 -1241.27 PRESSAVG: 206000 480.558 59.6909 49.8423 59.6909 718.185 28.5633 56.941 27.3273 -1149.77 GPRESSAVG: 206000 485.706 53.2184 46.5443 66.6164 717.534 22.936 66.5758 25.2964 -1149.29 TIMING: 206000 CPU: 4696.11, 0.0228159/step Wall: 4696.11, 0.0228159/step, 36.7209 hours remaining, 175.324219 MB of memory 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 6470.5205 12307.0626 5097.0424 236.9293 -113291.4028 959.9130 0.6254 0.0000 35236.6489 -52982.6607 308.7216 -88219.3096 -52800.6945 310.2686 -12217.9298 -220.2550 455876.4412 16.3247 17.9839 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 -9.03681 -13.78 4.41263 0 0 -380.617 PRESSURE: 206100 -11331.7 -214.265 19.3443 -214.265 -11364.3 65.2594 31.7362 66.7082 -12818.7 GPRESSURE: 206100 647.975 -15.8433 -65.164 153.281 741.41 245.339 22.6962 100.778 -911.065 PRESSAVG: 206100 575.036 32.0772 51.5561 32.0772 568.268 136.422 61.2181 136.754 -1174.29 GPRESSAVG: 206100 572.691 29.6041 54.3342 33.1227 576.605 147.379 54.1545 135.142 -1166.96 ENERGY: 206100 6385.1923 12396.9677 5077.4521 248.9915 -113397.3878 1187.0467 0.6624 0.0000 35149.3437 -52951.7312 307.9567 -88101.0750 -52760.2222 308.7018 -11838.2004 159.4401 456205.0092 -10.3271 -5.8893 SMD 206200 -9.17594 -13.0617 4.75459 0 0 -499.758 PRESSURE: 206200 -11409.8 -293.407 12.1614 -293.407 -11464.4 38.8212 16.4147 51.8967 -13152.5 GPRESSURE: 206200 550.258 -0.440849 91.7041 -171.581 577.378 3.5613 -168.392 42.5011 -997.969 PRESSAVG: 206200 480.879 -38.1304 -37.3708 -38.1304 640.59 -9.30364 -26.7242 -1.96101 -1141.89 GPRESSAVG: 206200 478.862 -34.2879 -37.097 -26.3776 635.688 -14.3825 -23.5046 3.67263 -1144.53 ENERGY: 206200 6403.9221 12166.2751 5094.5017 264.0592 -113342.7511 934.8648 0.8550 0.0000 35508.9426 -52969.3306 311.1073 -88478.2733 -52785.9209 309.9529 -12008.8899 43.2224 455993.0159 -6.8078 -9.9922 SMD 206300 -9.24333 -12.9595 4.75261 0 0 -499.417 PRESSURE: 206300 -11721.8 -32.2238 -382.225 -32.2238 -12070.9 -49.1872 -385.767 -42.0928 -13389.7 GPRESSURE: 206300 516.109 -137.457 -217.107 82.6239 247.883 66.2291 -115.166 -295.792 -1191.66 PRESSAVG: 206300 534.277 -51.2307 -7.88535 -51.2307 519.539 20.1892 -8.62589 29.8253 -1153.54 GPRESSAVG: 206300 536.778 -52.9192 -12.712 -67.0494 515.896 16.9046 -3.26965 22.9761 -1152.91 ENERGY: 206300 6586.1145 12274.7601 5057.9880 263.5138 -113511.1870 1157.3630 1.1383 0.0000 35207.5421 -52962.7671 308.4666 -88170.3092 -52777.9814 310.4722 -12394.1564 -142.5547 456012.8513 -33.2407 -33.4132 SMD 206400 -9.80399 -13.6467 4.32897 0 0 -352.597 PRESSURE: 206400 -11549.9 -126.564 -153.204 -126.564 -11331.3 -29.9266 -156.462 -19.5632 -13578 GPRESSURE: 206400 494.264 4.98904 62.9505 -11.2127 712.549 193.044 -219.293 76.3084 -1121.08 PRESSAVG: 206400 566.992 -100.469 -63.0322 -100.469 540.443 52.9175 -65.9002 63.3942 -1075.84 GPRESSAVG: 206400 575.631 -100.307 -62.2193 -95.6269 548.771 56.9182 -71.0249 65.8338 -1075.29 ENERGY: 206400 6456.4098 12238.3518 5106.2881 236.2666 -113426.0806 1117.7628 1.4606 0.0000 35279.0290 -52990.5118 309.0929 -88269.5408 -52797.3703 309.7169 -12153.0928 28.5776 454900.5540 10.5313 16.3709 SMD 206500 -10.0283 -14.2285 4.65321 0 0 -465.584 PRESSURE: 206500 -11379.9 498.235 103.44 498.235 -11663.2 -409.878 101.545 -402.713 -13564.6 GPRESSURE: 206500 743.541 373.213 67.523 398.314 443.688 -343.421 44.3544 -323.705 -1322.37 PRESSAVG: 206500 625.724 34.7361 -99.7025 34.7361 636.508 -10.2292 -102.268 -1.19047 -1313.26 GPRESSAVG: 206500 619.225 34.6057 -90.9335 43.9121 636.927 -8.88219 -106.542 -5.58045 -1315.8 ENERGY: 206500 6476.0357 12221.6448 5026.1949 241.7946 -113259.5981 1112.2960 1.6117 0.0000 35230.5722 -52949.4480 308.6684 -88180.0203 -52756.2747 309.3943 -12202.5665 -45.0468 455588.4133 -17.0095 -19.8833 SMD 206600 -10.076 -14.5886 4.32557 0 0 -352.109 PRESSURE: 206600 -11737.3 582.781 -400.836 582.781 -11805.7 59.8417 -410.768 69.6026 -13762.7 GPRESSURE: 206600 480.012 502.647 -216.851 55.5875 376.077 105.479 -223.923 23.3984 -1286.83 PRESSAVG: 206600 621.898 35.23 -44.3595 35.23 616.872 -93.2141 -48.5282 -83.9653 -1290.46 GPRESSAVG: 206600 607.858 26.1116 -41.0774 32.4596 620.843 -96.06 -49.5283 -72.7392 -1285.71 ENERGY: 206600 6421.1165 12354.7843 5093.2888 253.0131 -113339.0555 965.3459 1.2710 0.0000 35296.3739 -52953.8620 309.2449 -88250.2359 -52767.0909 310.1220 -12435.2163 -143.5801 455736.7500 -17.2292 -19.0039 SMD 206700 -10.0582 -14.1741 4.71674 0 0 -488.348 PRESSURE: 206700 -11016.9 315.254 -85.7094 315.254 -11476.3 145.095 -93.5737 151.324 -13235.8 GPRESSURE: 206700 651.11 427.003 69.1392 180.546 262.729 71.9819 128.269 210.564 -1211.15 PRESSAVG: 206700 629.514 127.11 45.2415 127.11 644.628 -150.405 36.8523 -143.734 -1197.58 GPRESSAVG: 206700 640.727 124.991 35.2851 131.612 633.305 -155.166 46.1771 -147.881 -1198.48 ENERGY: 206700 6498.7619 12468.3206 5089.7263 263.9205 -113161.8568 969.5025 0.5249 0.0000 34978.2032 -52892.8969 306.4573 -87871.1000 -52709.8279 309.0162 -11909.6732 -99.1025 455810.5707 25.5218 25.1847 SMD 206800 -9.77837 -13.506 4.62447 0 0 -456.639 PRESSURE: 206800 -10978.6 -155.916 13.7486 -155.916 -10968.7 -118.302 11.3628 -119.967 -13513.3 GPRESSURE: 206800 826.72 -164.281 287.152 -92.1134 936.074 -223.579 114.486 -80.8216 -1217.26 PRESSAVG: 206800 682.122 50.1807 -23.1411 50.1807 594.222 -50.389 -27.3258 -46.2653 -1237.39 GPRESSAVG: 206800 674.959 56.4303 -17.1098 44.3123 604.6 -46.0076 -23.0188 -54.3103 -1242.45 ENERGY: 206800 6438.8478 12284.3729 5089.4318 238.5521 -113288.2302 1129.8356 0.7340 0.0000 35165.6150 -52940.8409 308.0992 -88106.4559 -52752.9979 308.4868 -11820.2332 181.8439 455818.1880 12.9831 12.3708 SMD 206900 -9.25579 -13.0339 4.58733 0 0 -444.085 PRESSURE: 206900 -11712.6 342.847 -387.372 342.847 -11277.7 -223.066 -386.724 -218.113 -13733.6 GPRESSURE: 206900 596.729 141.141 -263.016 211.478 763.449 -312.154 -247.182 -149.148 -1148.47 PRESSAVG: 206900 584.877 62.39 72.4078 62.39 623.819 -112.97 71.8385 -114.506 -1242.34 GPRESSAVG: 206900 592.748 55.9649 62.7329 68.5774 625.471 -129.269 67.8884 -98.1301 -1234.54 ENERGY: 206900 6480.3461 12235.6986 5116.5539 262.7222 -113358.4410 1204.5499 0.6516 0.0000 35149.6740 -52908.2447 307.9596 -88057.9186 -52721.3723 309.1637 -12241.3077 70.5697 456232.4372 -11.2160 -5.4394 SMD 207000 -9.28778 -13.4901 4.55911 0 0 -434.631 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 207000 -12156.6 257.041 -91.4425 257.041 -11475.8 -37.6479 -96.9468 -32.459 -14215.3 GPRESSURE: 207000 181.161 -19.2942 -3.18167 -51.2639 824.785 -47.7724 85.625 79.8584 -1661.58 PRESSAVG: 207000 494.215 82.4129 71.995 82.4129 743.285 31.8204 67.1805 37.1577 -1185.41 GPRESSAVG: 207000 494.038 78.8885 75.0606 83.1042 736.06 42.7277 55.6757 27.2972 -1184.65 TIMING: 207000 CPU: 4718.93, 0.0228214/step Wall: 4718.93, 0.0228214/step, 36.7234 hours remaining, 175.324219 MB of memory 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 6539.3651 12259.5079 5094.1757 246.0984 -113558.6530 1157.1436 0.5041 0.0000 35292.8852 -52968.9732 309.2143 -88261.8583 -52786.9336 310.1176 -12615.9037 -218.5438 455543.2950 17.3630 15.1495 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 -9.23085 -13.6847 4.72231 0 0 -491.672 PRESSURE: 207100 -11798 -57.4224 -208.936 -57.4224 -11254.4 -22.6475 -209.899 -15.8629 -13527.3 GPRESSURE: 207100 623.433 -56.8601 -102.185 -152.799 1032.19 132.635 33.6702 -113.494 -1143.94 PRESSAVG: 207100 495.181 -14.8753 16.2791 -14.8753 772.946 -64.0699 13 -55.3936 -1235.92 GPRESSAVG: 207100 496.514 -4.44194 16.0351 -24.2972 767.657 -54.1948 17.9671 -55.8714 -1246.17 ENERGY: 207100 6400.4588 12275.5392 5084.4253 259.9918 -113547.5198 1271.6951 1.3796 0.0000 35290.6543 -52963.3756 309.1948 -88254.0300 -52780.0579 309.4114 -12193.2260 170.5616 455453.4821 10.7344 5.9996 SMD 207200 -9.47901 -13.633 4.59608 0 0 -448.167 PRESSURE: 207200 -11668.5 -440.29 -306.517 -440.29 -11637 -64.709 -303.359 -64.4773 -14368.3 GPRESSURE: 207200 766.188 -86.3521 -110.375 -91.6759 660.959 -20.8516 -92.337 -95.3949 -1686.25 PRESSAVG: 207200 608.881 17.8011 -54.9763 17.8011 650.854 -11.07 -55.8032 -7.31239 -1339.3 GPRESSAVG: 207200 603.151 12.0736 -53.942 17.16 651.201 -21.1145 -58.6944 -3.56587 -1324.14 ENERGY: 207200 6424.5184 12411.3174 5027.5652 259.1634 -113763.5986 1309.3017 1.8074 0.0000 35264.9954 -53064.9297 308.9700 -88329.9251 -52875.8304 309.7426 -12557.9207 -86.3688 455150.9401 -26.5231 -23.2613 SMD 207300 -9.7036 -14.0785 4.78456 0 0 -513.993 PRESSURE: 207300 -11472.7 71.301 -200.684 71.301 -10935.3 250.928 -186.198 256.088 -13916 GPRESSURE: 207300 677.109 2.8973 -147.168 19.2559 778.102 336.29 20.2744 343.001 -1447.74 PRESSAVG: 207300 606.234 0.661326 23.7198 0.661326 718.981 109.879 30.367 110.27 -1301.18 GPRESSAVG: 207300 617.098 6.00661 19.777 2.35166 724.942 109.572 24.9802 108.008 -1322.57 ENERGY: 207300 6359.9388 12245.3515 5042.8905 250.7032 -113687.7134 1297.0367 1.7765 0.0000 35303.9268 -53186.0894 309.3111 -88490.0162 -52995.0818 309.5020 -12107.9855 2.4892 454813.6850 8.0110 6.4913 SMD 207400 -10.3803 -14.4519 5.0045 0 0 -590.746 PRESSURE: 207400 -12228.9 -87.676 -240.023 -87.676 -11128.4 134.231 -228.163 135.975 -14251.9 GPRESSURE: 207400 12.8496 -126.878 -260.847 -125.266 639.698 158.165 -94.8533 143.845 -1969.21 PRESSAVG: 207400 675.719 -18.575 -77.9595 -18.575 717.841 63.2481 -67.2435 66.2014 -1376.88 GPRESSAVG: 207400 671.215 -17.8898 -69.8966 -15.3538 717.585 58.084 -51.2495 61.2091 -1379.84 ENERGY: 207400 6458.8200 12230.9389 5028.5456 235.3100 -113696.0870 1166.1370 1.2657 0.0000 35447.0858 -53127.9839 310.5653 -88575.0697 -52939.7921 309.6757 -12536.4177 -438.8883 456114.5315 5.5614 2.9878 SMD 207500 -10.2048 -14.6141 4.75947 0 0 -505.969 PRESSURE: 207500 -11532.2 232.353 -175.748 232.353 -10980.8 53.3437 -160.783 64.0795 -13005.1 GPRESSURE: 207500 624.296 106.241 55.1431 179.834 957.69 172.202 132.904 176.121 -856.106 PRESSAVG: 207500 593.128 -25.5066 -45.0082 -25.5066 703.499 -20.5516 -31.8016 -16.38 -1314.69 GPRESSAVG: 207500 594.941 -29.7929 -40.1059 -25.5101 701.364 -18.3935 -23.5227 -14.237 -1306.06 ENERGY: 207500 6461.8649 12283.8990 5115.5462 246.0092 -114045.0614 1526.3590 1.1432 0.0000 35230.3454 -53179.8947 308.6664 -88410.2400 -52991.9446 309.8656 -11839.3936 241.9598 455090.8267 -6.0225 -3.2532 SMD 207600 -10.2869 -14.5749 4.53885 0 0 -429.674 PRESSURE: 207600 -12176.6 419.45 29.9939 419.45 -11225.4 243.335 42.5966 247.833 -12935.5 GPRESSURE: 207600 289.062 19.4986 87.6522 122.42 843.816 62.2249 165.86 58.5837 -835.578 PRESSAVG: 207600 543.332 88.5073 69.0182 88.5073 651.586 79.6271 84.9642 87.8007 -1216.44 GPRESSAVG: 207600 543.677 75.9539 70.1184 87.148 648.916 88.5328 67.1044 95.3311 -1207.51 ENERGY: 207600 6593.2936 12260.0099 5081.8517 237.8580 -113776.4414 1475.1549 1.2862 0.0000 35059.6389 -53067.3482 307.1708 -88126.9871 -52882.3707 309.9876 -12112.4678 99.0999 455016.2085 -7.1749 -4.9723 SMD 207700 -10.1105 -14.2457 4.58146 0 0 -444.825 PRESSURE: 207700 -11783.6 83.7587 -247.419 83.7587 -11136.3 363.624 -237.022 369.008 -12716 GPRESSURE: 207700 747.424 -23.9828 150.431 -62.4371 885.236 137.976 113.564 26.0567 -648.267 PRESSAVG: 207700 464.754 50.4134 -5.48691 50.4134 657.135 52.0042 5.02196 57.2425 -1161.95 GPRESSAVG: 207700 464.605 59.987 -12.5621 45.483 660.212 51.692 9.17203 49.8049 -1167.89 ENERGY: 207700 6480.0736 12157.9498 5011.9294 264.4724 -113604.2010 1354.7838 0.8346 0.0000 35314.9244 -53019.2330 309.4074 -88334.1574 -52826.7969 309.9319 -11878.6675 328.1309 455604.9533 -13.3526 -14.3566 SMD 207800 -9.70399 -13.7827 4.88386 0 0 -550.226 PRESSURE: 207800 -11700.6 -253.852 -130.919 -253.852 -11287.9 17.3516 -125.281 19.2809 -13711.7 GPRESSURE: 207800 519.447 -259.93 95.9148 -138.249 645.653 38.6258 7.70593 58.8072 -1326.33 PRESSAVG: 207800 599.226 109.858 -3.09233 109.858 728.537 6.41171 2.62174 9.36783 -1302.42 GPRESSAVG: 207800 597.052 106.722 2.34296 127.688 731.032 5.88381 3.26899 24.788 -1295.48 ENERGY: 207800 6493.3999 12234.0904 5107.8793 248.2316 -113670.2254 1249.4708 0.5789 0.0000 35301.5255 -53035.0489 309.2900 -88336.5744 -52848.6976 309.9596 -12233.3887 -53.7425 455627.5929 8.4461 10.8669 SMD 207900 -9.36033 -13.7455 4.65563 0 0 -471.285 PRESSURE: 207900 -12103 139.247 342.117 139.247 -11363.8 -240.995 355.47 -236.077 -13592.9 GPRESSURE: 207900 205.84 40.893 320.234 89.926 470.576 -265.739 160.893 -159.972 -1429.81 PRESSAVG: 207900 559.706 -64.4372 100.353 -64.4372 710.713 -160.231 112.017 -155.322 -1277.35 GPRESSAVG: 207900 560.873 -62.8384 90.0581 -79.4796 700.147 -161.821 114.861 -156.528 -1281.29 ENERGY: 207900 6487.2702 12242.5565 5119.0605 236.4897 -113490.3963 1060.2192 1.1659 0.0000 35341.4490 -53002.1854 309.6398 -88343.6344 -52816.4682 310.0072 -12353.2215 -251.1317 455634.7398 -2.3103 -6.7569 SMD 208000 -10.0015 -13.6475 4.80009 0 0 -521.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 208000 -11440.2 0.976721 276.071 0.976721 -11477.5 324.512 283.342 335.396 -13584 GPRESSURE: 208000 822.043 -118.356 144.341 14.5774 621.887 141.682 310.815 49.345 -1205.15 PRESSAVG: 208000 541.945 -7.62311 144.762 -7.62311 798.496 -54.9418 155.694 -46.2725 -1334.28 GPRESSAVG: 208000 544.228 4.31311 145.315 -12.3691 804.945 -65.8546 147.646 -59.4189 -1333.79 TIMING: 208000 CPU: 4741.77, 0.022839/step Wall: 4741.77, 0.022839/step, 36.7454 hours remaining, 175.324219 MB of memory 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 6558.8622 12286.1010 5018.2907 232.6607 -113598.9715 1210.1039 1.2327 0.0000 35256.9691 -53034.7511 308.8996 -88291.7203 -52854.1876 309.8383 -12167.2508 79.5944 455513.3243 2.0523 5.1265 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 -10.4732 -13.833 4.7471 0 0 -503.759 PRESSURE: 208100 -11227.1 -147.874 332.716 -147.874 -11354 49.3614 339.138 41.1594 -13760.7 GPRESSURE: 208100 717.593 -117.559 414.758 4.72251 692.516 46.9047 239.385 217.081 -1444.16 PRESSAVG: 208100 582.286 -31.7839 103.382 -31.7839 754.497 23.2366 109.537 22.4693 -1287.23 GPRESSAVG: 208100 577.682 -36.7293 107.483 -34.7446 753.935 23.969 113.755 24.3024 -1281.55 ENERGY: 208100 6401.2069 12236.3319 5079.7695 259.1364 -113108.0685 936.7497 1.2474 0.0000 35273.9798 -52919.6470 309.0487 -88193.6268 -52728.3118 309.9614 -12113.9045 -11.3505 455973.4094 16.5189 16.6894 SMD 208200 -10.4701 -14.3207 4.66942 0 0 -477.119 PRESSURE: 208200 -12300.3 -48.7143 77.9239 -48.7143 -12041.3 -214.963 83.3832 -226.143 -14033.7 GPRESSURE: 208200 110.526 -62.8896 37.5176 71.4094 69.1233 -90.7253 14.9044 -53.5442 -2016.34 PRESSAVG: 208200 627.346 -6.33144 129.736 -6.33144 752.986 -42.0468 133.162 -51.4377 -1395.5 GPRESSAVG: 208200 625.869 -8.35814 123.378 -1.01326 756.685 -39.3857 136.429 -42.8757 -1401.95 ENERGY: 208200 6366.4187 12444.7787 5119.5346 256.9632 -113066.5263 762.6471 1.6345 0.0000 35155.5114 -52959.0380 308.0107 -88114.5494 -52775.0319 309.2935 -12791.7449 -612.2308 456209.9236 -5.0557 -6.4664 LDB: ============= START OF LOAD BALANCING ============== 4754.98 LDB: ============== END OF LOAD BALANCING =============== 4754.98 SMD 208300 -10.2988 -13.9766 4.6472 0 0 -469.749 PRESSURE: 208300 -11887.9 -190.316 345.352 -190.316 -11780 294.544 355.928 292.798 -13664.6 GPRESSURE: 208300 459.511 -132.362 86.2148 -25.7387 688.697 102.377 212.87 227.816 -1722.52 PRESSAVG: 208300 549.475 72.4928 122.809 72.4928 732.509 0.0612946 130.718 -5.61235 -1303.93 GPRESSAVG: 208300 552.676 73.8234 120.456 73.187 730.685 1.24069 138.882 -7.54154 -1302.97 ENERGY: 208300 6416.7452 12331.7896 5071.0596 241.8207 -113651.8547 1284.2019 1.0667 0.0000 35257.0733 -53048.0978 308.9005 -88305.1710 -52859.2038 309.8384 -12444.1619 -191.4389 456042.6594 -7.3151 -6.5373 LDB: ============= START OF LOAD BALANCING ============== 4757.27 LDB: TIME 4757.27 LOAD: AVG 1.56348 MAX 1.60904 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28438 LDB: TIME 4757.27 LOAD: AVG 1.56348 MAX 1.60904 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28438 LDB: ============== END OF LOAD BALANCING =============== 4757.27 SMD 208400 -10.3549 -13.7873 4.58297 0 0 -447.783 PRESSURE: 208400 -11423.2 -3.02717 62.3884 -3.02717 -11032.5 479.642 71.1851 482.898 -13102.3 GPRESSURE: 208400 885.456 -42.8201 28.1164 117.219 1186.74 249.506 -26.3986 224.471 -1006.03 PRESSAVG: 208400 539.641 38.9358 88.7814 38.9358 657.873 85.105 95.9775 85.4157 -1236.04 GPRESSAVG: 208400 543.644 35.3607 98.5723 46.1272 656.234 78.5396 85.7238 82.669 -1235.34 ENERGY: 208400 6410.4068 12351.0725 5051.4568 251.7138 -113988.7437 1667.4276 0.7625 0.0000 35162.8335 -53093.0702 308.0749 -88255.9038 -52907.2166 309.5389 -11852.6449 355.3890 455869.6084 -12.8417 -11.8204 SMD 208500 -9.9724 -13.8003 4.33758 0 0 -362.882 PRESSURE: 208500 -11729.3 49.7035 -168.369 49.7035 -10993.8 -39.7283 -172.454 -46.4413 -13203.1 GPRESSURE: 208500 765.922 -82.6835 -171.089 200.265 1094.02 106.563 -136.937 -185.755 -887.083 PRESSAVG: 208500 503.999 -31.0849 158.667 -31.0849 749.252 89.6533 161.118 90.0422 -1311.81 GPRESSAVG: 208500 505.012 -23.3215 167.62 -35.6564 745.869 104.022 160.973 87.7384 -1308.08 ENERGY: 208500 6376.1797 12277.1102 5127.8186 270.5820 -113762.1994 1443.4016 1.1084 0.0000 35059.7838 -53206.2150 307.1720 -88265.9987 -53017.6992 308.3619 -11975.3924 324.2869 454941.9073 -19.5201 -19.0680 SMD 208600 -9.40065 -13.8033 4.5349 0 0 -431.778 PRESSURE: 208600 -11989.6 -95.5375 42.8967 -95.5375 -11780 189.498 38.631 182.286 -13770.3 GPRESSURE: 208600 363.857 -131.326 71.7253 -49.2093 550.44 152.4 180.39 -14.2947 -1279.78 PRESSAVG: 208600 544.072 -26.7654 107.389 -26.7654 762.902 51.4477 102.839 45.3942 -1166.14 GPRESSAVG: 208600 532.847 -34.1025 93.8339 -39.1589 766.644 43.0285 108.258 46.9922 -1166.24 ENERGY: 208600 6449.1415 12259.4922 5065.4788 242.2767 -113564.2640 1202.7902 1.6211 0.0000 35099.6013 -53243.8623 307.5209 -88343.4635 -53057.2771 308.4396 -12513.3051 -121.8293 454587.9346 46.9441 44.4179 SMD 208700 -9.84246 -14.0162 4.6875 0 0 -485.137 PRESSURE: 208700 -11723 -110.24 -61.5341 -110.24 -11727 -38.3078 -62.3454 -30.4965 -13371 GPRESSURE: 208700 621.258 132.579 -28.266 -52.1766 549.545 -39.4147 146.899 -88.5133 -1063.39 PRESSAVG: 208700 573.387 -2.25653 124.824 -2.25653 628.124 43.0788 124.802 44.9216 -1201.74 GPRESSAVG: 208700 575.265 0.472664 127.89 15.1091 620.31 55.9104 122.32 35.9519 -1201.8 ENERGY: 208700 6540.7987 12211.5290 5028.2181 250.7553 -113386.8021 1139.9194 0.6068 0.0000 35040.4691 -53174.5056 307.0028 -88214.9747 -52989.6906 308.2238 -12273.6738 35.8040 455246.8515 -0.0766 -2.0735 SMD 208800 -10.0353 -14.3144 4.67757 0 0 -482.034 PRESSURE: 208800 -11780.4 125.276 143.805 125.276 -11597.2 183.414 144.599 197.874 -13681.8 GPRESSURE: 208800 705.883 39.298 195.978 -90.3742 723.412 131.046 -83.0491 -219.802 -1326.93 PRESSAVG: 208800 498.651 11.8574 71.452 11.8574 665.063 -41.508 70.7769 -29.5616 -1193.67 GPRESSAVG: 208800 503.034 9.14735 70.489 3.27501 672.382 -42.7868 76.5263 -23.6739 -1202.84 ENERGY: 208800 6500.6167 12243.9009 5061.9272 266.2342 -113820.4858 1376.3004 0.1408 0.0000 35176.5383 -53194.8272 308.1950 -88371.3655 -53012.6154 309.2431 -12353.1485 34.1225 456396.2477 -9.9841 -9.1424 SMD 208900 -10.2655 -14.2527 4.61369 0 0 -460.192 PRESSURE: 208900 -11573.1 -211.694 355.411 -211.694 -11474.7 520.958 356.74 539.245 -13476.3 GPRESSURE: 208900 501.308 -137.463 278.245 -214.594 618.869 459.145 340.019 224.715 -1197.22 PRESSAVG: 208900 613.38 -40.5928 107.673 -40.5928 551.776 114.216 107.743 132.127 -1237.04 GPRESSAVG: 208900 605.391 -43.9495 109.941 -44.6919 553.89 106.033 103.439 123.421 -1232.51 ENERGY: 208900 6431.3522 12255.1847 5073.7716 244.7627 -113463.9485 1178.4192 0.4165 0.0000 35195.9060 -53084.1356 308.3646 -88280.0417 -52903.3276 308.9354 -12174.6909 -25.6821 458196.0550 -23.9612 -24.4097 SMD 209000 -10.2587 -14.5026 4.7649 0 0 -513.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 209000 -11836.2 71.5691 -57.3513 71.5691 -11177.3 -36.747 -58.5092 -19.1669 -13572.7 GPRESSURE: 209000 525.509 -78.9786 9.06476 166.247 633.234 7.51354 121.387 126.801 -1422.34 PRESSAVG: 209000 561.971 -29.5518 66.6621 -29.5518 502.684 35.4188 65.0317 53.2348 -1130.82 GPRESSAVG: 209000 566.051 -26.424 72.4909 -16.2547 497.735 27.6908 61.8049 71.6368 -1137.52 TIMING: 209000 CPU: 4764.6, 0.0228345/step Wall: 4764.6, 0.0228345/step, 36.7318 hours remaining, 175.324219 MB of memory 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 6437.2806 12384.8567 5068.2005 237.6185 -113651.1360 1217.4172 0.6524 0.0000 35254.9550 -53050.1550 308.8820 -88305.1100 -52865.3000 308.2466 -12195.4022 -87.8654 457793.7334 -22.0537 -24.5796 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 -9.79036 -14.1672 4.79354 0 0 -523.365 PRESSURE: 209100 -11467.4 -42.8532 159.211 -42.8532 -11595.3 170.629 166.732 185.421 -13104.9 GPRESSURE: 209100 891.696 -51.238 -0.123356 -5.55 534.477 33.0108 129.796 54.1935 -1022.57 PRESSAVG: 209100 532.863 -3.7364 87.9857 -3.7364 615.005 58.6292 92.013 73.8757 -1130.71 GPRESSAVG: 209100 536.563 4.95743 84.0723 -9.16912 615.189 69.8758 83.184 57.821 -1124.93 ENERGY: 209100 6419.8229 12202.6465 5052.6873 243.5115 -113499.5211 1167.4157 0.7782 0.0000 35295.6160 -53117.0431 309.2382 -88412.6591 -52934.8784 309.3004 -12055.8833 134.5355 456698.8368 5.7186 8.9395 SMD 209200 -9.62866 -13.6997 4.82215 0 0 -533.649 PRESSURE: 209200 -11770.8 7.04639 91.3659 7.04639 -12012.1 -39.8236 96.0103 -29.483 -13588.4 GPRESSURE: 209200 368.124 12.1714 122.773 107.008 575.513 13.9112 319.606 2.3522 -1598.42 PRESSAVG: 209200 559.512 -28.6715 133.173 -28.6715 695.119 37.4035 139.621 47.6321 -1229.65 GPRESSAVG: 209200 564.28 -39.5242 119.51 -26.2162 699.679 36.8614 147.873 55.0418 -1233.11 ENERGY: 209200 6442.4736 12330.2837 5065.7987 253.8995 -113592.7855 1141.9322 0.5935 0.0000 35234.6832 -53123.1212 308.7044 -88357.8044 -52930.4470 309.2076 -12457.1070 -218.2599 456358.9217 8.3286 10.2820 SMD 209300 -9.30936 -13.4504 4.75815 0 0 -511.765 PRESSURE: 209300 -11452.2 104.848 136.835 104.848 -11623.4 -100.729 139.722 -108.149 -13811 GPRESSURE: 209300 423.002 -15.1467 268.602 155.37 748.593 -64.1817 213.369 -36.5409 -1715.32 PRESSAVG: 209300 655.914 26.4305 99.067 26.4305 625.317 -14.5505 101.097 -13.1431 -1203.98 GPRESSAVG: 209300 651.584 27.2792 107.203 30.4401 632.494 -14.573 98.2205 -15.5182 -1205.78 ENERGY: 209300 6497.1509 12265.9914 5031.8000 245.1114 -113632.9695 1100.5686 0.7475 0.0000 35387.8827 -53103.7170 310.0466 -88491.5997 -52918.6680 309.6450 -12295.5629 -181.2415 456338.2117 25.7493 26.1005 SMD 209400 -9.31302 -13.6239 4.61903 0 0 -463.784 PRESSURE: 209400 -11303.1 148.826 357.016 148.826 -11457.1 -724.628 362.814 -728.377 -13604.2 GPRESSURE: 209400 958.729 -46.6761 175.809 -98.1512 839.611 -333.052 202.995 -366.391 -1127.03 PRESSAVG: 209400 626.811 2.05548 126.729 2.05548 632.57 -68.9253 131.591 -77.3921 -1333.4 GPRESSAVG: 209400 621.624 -2.61973 124.376 -8.67628 624.685 -82.8094 132.052 -66.5309 -1321.19 ENERGY: 209400 6433.3626 12272.0707 4951.2073 227.0598 -113528.9489 1227.3900 0.4074 0.0000 35335.4712 -53081.9798 309.5874 -88417.4510 -52892.4003 309.6778 -12121.4916 223.7716 455837.2154 -24.6727 -24.9598 SMD 209500 -9.45663 -13.5395 4.65689 0 0 -477.284 PRESSURE: 209500 -11611.2 -42.3235 290.857 -42.3235 -11285.4 -497.577 305.241 -506.669 -13480.2 GPRESSURE: 209500 694.459 -101.928 189.916 13.0186 816.223 -27.0085 220.876 -178.085 -1272.56 PRESSAVG: 209500 629.802 -69.141 175.242 -69.141 709.372 -152.965 186.815 -159.043 -1378.32 GPRESSAVG: 209500 638.377 -75.367 173.876 -65.9815 704.611 -141.774 198.197 -159.91 -1378.82 ENERGY: 209500 6468.2626 12267.4823 4987.0807 251.2845 -113635.5997 1352.8069 1.5066 0.0000 35310.3858 -52996.7904 309.3676 -88307.1762 -52809.7231 309.4880 -12125.6028 79.3730 455638.6868 -13.0481 -11.9451 SMD 209600 -9.79759 -14.1714 4.74008 0 0 -506.53 PRESSURE: 209600 -11614.1 -5.47818 47.7824 -5.47818 -11290.7 -110.672 55.1655 -123.701 -13686.3 GPRESSURE: 209600 610.57 -16.3629 -4.93599 -61.9276 698.286 -117.115 108.471 15.2741 -1549.3 PRESSAVG: 209600 630.321 -17.2762 13.692 -17.2762 765.183 -114.631 23.8421 -126.702 -1329.39 GPRESSAVG: 209600 629.428 -9.1079 15.2442 -10.9353 767.923 -109.354 15.9581 -134.136 -1341.35 ENERGY: 209600 6387.3548 12398.0078 5040.6057 250.4729 -113325.2066 1087.5044 1.6259 0.0000 35110.4227 -53049.2124 307.6157 -88159.6351 -52862.1347 309.5697 -12197.0453 -80.1480 455636.8302 22.0368 18.6669 SMD 209700 -10.0584 -13.7213 4.86218 0 0 -549.293 PRESSURE: 209700 -12381.9 101.628 -167.946 101.628 -11656.2 -255.85 -161.497 -274.374 -13669.3 GPRESSURE: 209700 271.892 116.091 -85.6337 75.0596 539.482 -25.868 61.8444 -120.094 -1349.49 PRESSAVG: 209700 572.45 -45.1016 119.492 -45.1016 733.011 -163.589 126.295 -179.528 -1215.76 GPRESSAVG: 209700 575.391 -37.0448 121.573 -54.9435 734.964 -182.754 135.765 -183.566 -1213.74 ENERGY: 209700 6382.1527 12240.9785 4966.2619 256.6419 -113415.3283 1127.1083 1.8113 0.0000 35486.5949 -52953.7789 310.9115 -88440.3738 -52764.8270 309.6915 -12569.1041 -179.3703 456416.2842 29.9005 32.2042 SMD 209800 -9.67525 -14.1175 4.51451 0 0 -428.862 PRESSURE: 209800 -11599.3 -203.335 367.252 -203.335 -10959.9 -207.37 372.022 -215.473 -13199.9 GPRESSURE: 209800 772.593 -143.428 455.976 -173.936 1040.79 -29.8717 425.998 29.4607 -581.978 PRESSAVG: 209800 735.89 -95.8309 51.4879 -95.8309 619.803 -98.0835 59.2385 -115.687 -1236.27 GPRESSAVG: 209800 728.285 -98.2632 55.4252 -83.9219 613.871 -82.7502 42.4463 -103.342 -1229.89 ENERGY: 209800 6420.5265 12231.7141 5009.1676 247.8212 -113345.7434 1362.9369 0.8181 0.0000 35083.1411 -52989.6179 307.3767 -88072.7590 -52801.3102 309.3238 -11919.7122 410.4681 455824.7814 39.8072 37.4222 SMD 209900 -9.72727 -14.3913 4.65591 0 0 -478.331 PRESSURE: 209900 -11492.4 105.343 210.273 105.343 -11178.8 -262.722 207.911 -277.816 -13014.6 GPRESSURE: 209900 745.334 202.214 184.025 76.71 1205.02 -228.5 133.531 -381.595 -727.238 PRESSAVG: 209900 544.919 -16.0302 120.663 -16.0302 581.604 -185.132 121.61 -197.07 -1152.54 GPRESSAVG: 209900 544.44 -6.18417 123.733 -28.0535 583.843 -185.597 126.861 -202.796 -1159.03 ENERGY: 209900 6398.6738 12289.1329 5033.1102 238.1222 -113354.6902 1120.8232 1.7427 0.0000 35251.3582 -53021.7269 308.8505 -88273.0851 -52832.1144 309.1284 -11895.2408 407.7067 454540.6576 -8.6709 -10.2477 SMDTITLE: TS CURRENT_POSITION FORCE SMD 210000 -9.78643 -13.8763 4.82352 0 0 -536.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 210000 -11637.6 -66.9981 -85.1111 -66.9981 -11892.5 -345.816 -83.1933 -359.661 -13012.5 GPRESSURE: 210000 612.2 137.096 9.66183 92.4196 427.75 -265.609 49.9633 -182.188 -1077.62 PRESSAVG: 210000 591.698 4.56575 54.6104 4.56575 525.216 -92.542 54.0108 -108.105 -1155.6 GPRESSAVG: 210000 588.833 -6.72624 57.1806 17.0608 526.771 -95.6316 57.6996 -113.453 -1163.87 TIMING: 210000 CPU: 4787.42, 0.022812/step Wall: 4787.42, 0.022812/step, 36.6893 hours remaining, 175.324219 MB of memory 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 6453.8930 12256.7374 5001.1672 243.2885 -113347.2740 1135.5849 1.8323 0.0000 35266.8873 -52987.8834 308.9865 -88254.7708 -52803.3096 308.7092 -12180.8615 -12.5552 454561.9006 -12.8956 -16.0878 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 -9.15003 -14.0098 4.5054 0 0 -426.741 PRESSURE: 210100 -11867.8 -391.364 135.94 -391.364 -11664.8 -46.2142 143.904 -64.1191 -13239.4 GPRESSURE: 210100 235.222 -237.479 247.935 -254.157 472.77 61.4871 282.613 157.798 -1076.23 PRESSAVG: 210100 486.173 -140.022 153.037 -140.022 648.087 -128.842 158.228 -144.637 -1127.02 GPRESSAVG: 210100 486.661 -128.014 140.839 -155.083 651.963 -128.608 163.417 -133.653 -1119.61 ENERGY: 210100 6505.4733 12299.3935 5002.0467 264.5320 -113330.4370 1088.2698 2.1289 0.0000 35221.6106 -52946.9823 308.5898 -88168.5929 -52759.9436 309.1825 -12257.3192 -122.7476 454213.0054 2.4139 6.3390 SMD 210200 -9.06982 -13.7189 4.50677 0 0 -427.564 PRESSURE: 210200 -12165.6 -148.668 -204.084 -148.668 -11531.2 -277.584 -193.852 -281.058 -13804 GPRESSURE: 210200 47.5428 -106.634 61.443 34.3574 187.506 -6.31165 104.496 -65.2201 -1504.84 PRESSAVG: 210200 516.987 29.4398 64.7067 29.4398 672.722 -73.7474 73.1891 -81.5178 -1136.18 GPRESSAVG: 210200 517.056 11.3904 70.8349 37.7575 673.929 -66.2543 66.3276 -89.222 -1136.17 ENERGY: 210200 6526.5107 12344.4700 5055.9695 249.2503 -113158.1452 1009.4527 1.8751 0.0000 34978.1613 -52992.4556 306.4569 -87970.6169 -52807.8134 308.8109 -12500.2856 -423.2637 455030.4399 17.8421 18.2704 SMD 210300 -9.63874 -13.2643 4.92675 0 0 -573.811 PRESSURE: 210300 -11668.9 -314.234 73.8616 -314.234 -11515.5 377.571 84.1481 374.576 -14193.8 GPRESSURE: 210300 458.361 -107.242 92.9058 -55.807 514.891 285.25 56.257 283.628 -1744.03 PRESSAVG: 210300 480.746 -27.2787 148.834 -27.2787 708.182 27.1152 158.174 24.3853 -1109.79 GPRESSAVG: 210300 484.386 -29.8022 145.506 -15.1469 705.854 18.4156 160.344 19.6738 -1096.42 ENERGY: 210300 6455.7337 12213.7548 5051.8668 246.4027 -113538.8398 1122.3481 1.8554 0.0000 35394.1599 -53052.7185 310.1016 -88446.8784 -52863.5631 309.9567 -12459.4384 -256.9250 455382.5550 26.3779 31.2718 SMD 210400 -9.31849 -13.7313 4.51641 0 0 -431.606 PRESSURE: 210400 -11960 61.2863 5.24304 61.2863 -11682.9 446.104 18.414 439.686 -12996.3 GPRESSURE: 210400 459.115 82.8068 357.829 88.2511 843.692 287.555 297.041 328.481 -951.363 PRESSAVG: 210400 477.494 -52.5734 39.4346 -52.5734 699.967 13.7395 49.5985 8.70527 -1164.97 GPRESSAVG: 210400 477.746 -37.8195 43.4928 -58.6883 715.483 13.83 45.0214 6.60036 -1177.57 ENERGY: 210400 6399.4680 12271.1990 5023.1171 249.8184 -113525.4612 1248.1549 1.5133 0.0000 35342.1876 -52990.0030 309.6463 -88332.1906 -52807.1407 310.4985 -12213.0779 117.1480 454658.2767 4.1651 5.2186 SMD 210500 -9.41854 -13.8499 4.55614 0 0 -445.755 PRESSURE: 210500 -12263 -20.5376 -148.853 -20.5376 -11735.7 220.29 -134.189 211.306 -13446.8 GPRESSURE: 210500 508.266 -144.415 62.6343 -10.8969 565.408 236.399 34.2649 146.359 -1303.53 PRESSAVG: 210500 471.767 -51.6985 78.6595 -51.6985 682.012 17.6819 92.797 11.9258 -1142.98 GPRESSAVG: 210500 471.439 -52.9086 69.1827 -58.3114 668.373 13.1663 91.1428 10.9129 -1144.83 ENERGY: 210500 6401.4760 12197.6396 5025.8845 243.9357 -113682.5531 1361.5027 1.6075 0.0000 35330.9529 -53119.5543 309.5478 -88450.5072 -52930.6182 309.8463 -12481.8282 -76.6198 454358.4625 3.6005 -1.6709 SMD 210600 -9.69833 -13.4513 4.69028 0 0 -492.704 PRESSURE: 210600 -11661.6 -157.722 -168.108 -157.722 -11191.4 -121.2 -163.616 -123.348 -13330 GPRESSURE: 210600 867.358 -158.332 78.6116 -119.782 1067.11 31.3787 -17.5211 -213.664 -815.611 PRESSAVG: 210600 525.713 -125.362 -1.66174 -125.362 520.304 -97.4253 9.62245 -102.887 -1152.83 GPRESSAVG: 210600 522.996 -123.19 -1.71791 -137.637 520.426 -83.0075 8.69929 -98.2775 -1153.09 ENERGY: 210600 6437.3968 12342.4879 5048.0983 236.8855 -113659.6881 1344.6306 0.4931 0.0000 35252.7504 -52996.9456 308.8627 -88249.6959 -52810.8714 310.0713 -12061.0282 372.9508 455075.6069 -35.6032 -36.5571 SMD 210700 -9.73196 -13.9141 4.61599 0 0 -467.243 PRESSURE: 210700 -12154.2 -313.964 -329.663 -313.964 -11806.7 -339.568 -319.056 -339.573 -13432.5 GPRESSURE: 210700 273.779 92.547 -378.884 -171.753 580.313 -305.727 -80.165 -398.841 -1420.4 PRESSAVG: 210700 524.513 -24.4693 -14.828 -24.4693 682.552 -98.3499 -3.26547 -97.9391 -1174.82 GPRESSAVG: 210700 529.357 -29.1215 -12.582 -5.66086 682.866 -101.084 -1.68986 -97.7796 -1176.95 ENERGY: 210700 6429.6371 12223.1050 5006.3006 258.2459 -113550.6183 1279.5907 0.7356 0.0000 35288.7824 -53064.2210 309.1784 -88353.0034 -52871.5601 309.5015 -12464.4761 -188.7679 455793.4335 10.7493 11.7587 SMD 210800 -9.75878 -14.3333 4.67753 0 0 -488.97 PRESSURE: 210800 -11704.9 -546.341 19.2807 -546.341 -11610.3 13.4826 33.2858 7.31454 -13108.9 GPRESSURE: 210800 510.989 -255.173 25.5974 -389.598 642.54 70.7415 186.501 48.0295 -988.68 PRESSAVG: 210800 480.455 -117.872 43.6136 -117.872 593.998 -113.639 55.8417 -115.89 -1108.58 GPRESSAVG: 210800 486.011 -121.195 36.1926 -114.746 590.765 -114.632 58.473 -113.079 -1103.14 ENERGY: 210800 6428.3356 12300.4173 5004.3402 253.3026 -113610.9869 1357.3353 1.0876 0.0000 35140.3540 -53125.8143 307.8779 -88266.1683 -52938.4943 308.6975 -12141.3474 54.9499 455943.9981 -11.3759 -8.7893 SMD 210900 -10.213 -14.2686 4.79678 0 0 -530.745 PRESSURE: 210900 -11586.6 439.251 3.22792 439.251 -11614.3 -191.392 24.2051 -190.078 -13762.4 GPRESSURE: 210900 838.635 132.525 -40.2602 113.061 530.839 -291.79 271.619 -107.589 -1464.32 PRESSAVG: 210900 516.835 -91.0348 60.9814 -91.0348 582.545 -89.5186 78.098 -92.9374 -1120.55 GPRESSAVG: 210900 508.956 -88.1827 70.2593 -107.914 590.036 -90.9293 87.0766 -95.4311 -1123.45 ENERGY: 210900 6413.2023 12322.0664 4990.7736 244.1901 -113884.1987 1348.9108 1.5227 0.0000 35333.4515 -53230.0813 309.5697 -88563.5328 -53036.5082 309.1203 -12321.0971 -31.6138 454681.1318 -7.0559 -8.1538 SMD 211000 -10.0155 -14.8443 4.68621 0 0 -492.679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 211000 -11676.8 183.223 -59.0247 183.223 -11578.8 -255.219 -40.1776 -252.91 -13353.9 GPRESSURE: 211000 568.515 -40.4239 22.826 -46.6656 383.785 -239.758 51.4058 -137.631 -1311.01 PRESSAVG: 211000 581.221 -159.299 27.1935 -159.299 672.846 -81.7777 46.0931 -79.7915 -1261.17 GPRESSAVG: 211000 580.294 -163.824 32.7684 -139.489 664.905 -80.9802 43.1815 -79.238 -1256.53 TIMING: 211000 CPU: 4810.16, 0.0227457/step Wall: 4810.16, 0.0227457/step, 36.5764 hours remaining, 175.324219 MB of memory 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 6499.8292 12286.1701 5060.0939 257.8874 -113555.1664 1105.7286 1.3464 0.0000 35144.5114 -53199.5994 307.9144 -88344.1108 -53010.9635 308.7820 -12203.1601 -119.5712 455428.8689 -2.3662 -3.7756 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 -10.043 -14.4898 4.40087 0 0 -393.901 PRESSURE: 211100 -11895.5 216.03 167.518 216.03 -12194 221.724 173.504 225.886 -12841.8 GPRESSURE: 211100 378.6 112.541 106.013 -103.737 193.876 -4.38557 240.153 114.555 -982.077 PRESSAVG: 211100 614.176 -141.104 76.2934 -141.104 592.393 -103.561 90.8063 -102.735 -1155.24 GPRESSAVG: 211100 614.888 -139.058 77.6382 -147.939 599.521 -105.016 84.5322 -99.4025 -1155.8 ENERGY: 211100 6551.8728 12286.3031 5045.6724 235.3186 -113818.5569 1302.5104 2.9901 0.0000 35210.7675 -53183.1222 308.4948 -88393.8897 -52995.3171 308.8773 -12310.4146 -136.5338 454575.8085 17.1096 19.5380 SMD 211200 -9.92859 -14.1582 4.58568 0 0 -458.449 PRESSURE: 211200 -11228.6 23.2981 203.446 23.2981 -11925.2 -52.2546 202.043 -48.0582 -13660.6 GPRESSURE: 211200 1028.61 -88.6698 253.858 -48.2648 431.765 -108.471 281.06 53.5142 -1119.06 PRESSAVG: 211200 662.237 -28.3652 70.6749 -28.3652 497.872 -71.3903 71.0307 -66.54 -1189.57 GPRESSAVG: 211200 661.632 -34.6718 62.5789 -34.1567 500.054 -75.5676 73.0527 -71.0623 -1183.46 ENERGY: 211200 6490.0604 12175.6806 5059.3471 251.6087 -113568.7739 1204.7539 1.9463 0.0000 35163.9799 -53221.3968 308.0849 -88385.3768 -53034.8670 308.7847 -12271.4559 113.7725 455211.8166 -9.8211 -7.2567 SMD 211300 -9.90044 -13.54 4.754 0 0 -517.272 PRESSURE: 211300 -11397.4 133.561 191.029 133.561 -11411.8 98.2279 192.494 96.3018 -13650.4 GPRESSURE: 211300 920.766 -82.4645 324.158 -9.94816 695.18 63.9587 255.654 136.611 -1201.81 PRESSAVG: 211300 761.369 31.3124 140.294 31.3124 558.388 3.34675 137.213 8.51877 -1170.49 GPRESSAVG: 211300 759.855 36.5864 138.246 37.8782 548.998 13.7371 147.77 16.9328 -1170.76 ENERGY: 211300 6395.5075 12357.2513 5028.1596 236.7091 -113735.9493 1245.4598 0.8245 0.0000 35202.5600 -53269.4777 308.4229 -88472.0376 -53085.0845 308.5785 -12153.1839 138.0466 455427.1427 49.7556 46.0305 SMD 211400 -9.23359 -13.279 4.94059 0 0 -582.44 PRESSURE: 211400 -11569.8 -87.1105 43.7043 -87.1105 -12391 -29.0096 36.5625 -31.2779 -13619.7 GPRESSURE: 211400 353.23 -214.978 -36.56 -120.437 259.631 -80.3411 248.398 29.4483 -1283.98 PRESSAVG: 211400 617.64 -38.2365 99.844 -38.2365 601.267 -7.67432 98.3586 -9.85305 -1207.31 GPRESSAVG: 211400 614.858 -29.1928 99.4578 -45.1796 602.303 -18.7358 86.4828 -6.45013 -1212.25 ENERGY: 211400 6438.5033 12278.0571 4980.3746 263.2569 -113517.6724 1128.2338 0.8716 0.0000 35145.9824 -53282.3926 307.9272 -88428.3750 -53095.0934 308.6084 -12526.8585 -223.7050 455326.6422 3.8644 1.6369 SMD 211500 -9.09308 -13.7346 4.67818 0 0 -491.627 PRESSURE: 211500 -10815.2 -85.2028 39.232 -85.2028 -11522.8 -8.54465 41.4445 -10.4773 -13384 GPRESSURE: 211500 1331.63 -212.902 4.53122 -183.978 988.689 56.7323 183.551 190.099 -740.622 PRESSAVG: 211500 674.734 -143.304 71.3375 -143.304 547.052 -6.43175 69.4032 -7.51501 -1239.82 GPRESSAVG: 211500 680.625 -147.325 62.3479 -139.004 545.46 0.0154854 78.6108 -24.8602 -1237.37 ENERGY: 211500 6361.7331 12159.2618 5008.0893 234.5034 -113987.1230 1504.6698 0.9756 0.0000 35384.3235 -53333.5665 310.0154 -88717.8900 -53148.0964 308.2508 -11907.3454 526.5650 454423.6759 -6.0099 -3.7621 SMD 211600 -9.67093 -13.6521 4.85913 0 0 -554.835 PRESSURE: 211600 -11451.6 -500.817 -407.852 -500.817 -11895.4 12.3497 -400.357 8.1345 -13593.9 GPRESSURE: 211600 775.223 -161.038 -273.09 -383.577 852.05 235.323 -37.868 243.154 -1025.06 PRESSAVG: 211600 633.912 -197.992 17.1315 -197.992 678.112 -2.46294 22.3946 -3.54471 -1295.7 GPRESSAVG: 211600 629.959 -187.719 34.0488 -200.12 679.741 -11.2909 20.5953 3.58441 -1301.07 ENERGY: 211600 6427.9778 12341.7668 5051.9401 249.3328 -113684.7003 1262.3168 0.6984 0.0000 34975.6356 -53375.0320 306.4348 -88350.6676 -53187.2431 307.3753 -12313.6346 200.7391 455340.3797 5.4408 2.8769 SMD 211700 -9.88672 -13.6301 4.80537 0 0 -536.507 PRESSURE: 211700 -10976.5 -308.751 -23.6822 -308.751 -11971.7 -184.927 -14.9504 -189.961 -13755.5 GPRESSURE: 211700 755.059 -273.016 87.7028 -168.849 515.158 -4.95625 45.4005 -110.048 -1287.75 PRESSAVG: 211700 570.829 -109.552 44.6545 -109.552 648.68 -49.2799 52.4413 -55.2236 -1252.96 GPRESSAVG: 211700 565.121 -125.932 40.0051 -102.188 646.87 -41.2564 55.2579 -54.2501 -1257.63 ENERGY: 211700 6449.9105 12332.2635 5094.8835 250.0173 -113811.6177 1291.7163 0.8976 0.0000 35015.8540 -53376.0750 306.7871 -88391.9290 -53190.1410 307.1736 -12234.5643 -5.8458 454742.7733 -11.1494 -15.2130 SMD 211800 -9.52107 -13.6422 4.39766 0 0 -395.218 PRESSURE: 211800 -10775.7 -327.179 -94.5482 -327.179 -11480.1 123.309 -84.0573 123.681 -13624.7 GPRESSURE: 211800 879.665 -220.247 92.9811 -184.695 513.858 51.3498 8.03267 62.6323 -1521.15 PRESSAVG: 211800 645.94 -80.8559 61.7874 -80.8559 633.475 11.9572 71.3314 9.86417 -1263.05 GPRESSAVG: 211800 642.539 -76.7258 59.4523 -86.8355 636.545 16.038 73.3564 -4.63821 -1260.21 ENERGY: 211800 6410.8672 12286.3006 5050.3500 255.2807 -113858.3320 1476.9633 1.1598 0.0000 35021.9104 -53355.5000 306.8402 -88377.4104 -53170.0614 308.5433 -11960.1791 -42.5422 454794.4023 5.4536 6.2926 SMD 211900 -9.35022 -13.6745 4.67726 0 0 -492.695 PRESSURE: 211900 -11152 -140.729 25.1967 -140.729 -11305.6 145.195 37.091 141.501 -13418.5 GPRESSURE: 211900 823.723 3.41353 171.62 -40.0607 900.232 188.408 -21.6131 69.5517 -1247.03 PRESSAVG: 211900 585.56 -64.0921 207.816 -64.0921 707.335 -31.7232 218.891 -34.7374 -1316.04 GPRESSAVG: 211900 595.132 -68.8058 206.927 -64.9474 707.392 -44.1194 202.138 -28.6715 -1310.64 ENERGY: 211900 6352.9393 12294.1466 5084.9985 235.6212 -113509.1022 1314.0280 1.8510 0.0000 34832.2986 -53393.2192 305.1789 -88225.5178 -53208.0632 307.5786 -11958.6893 158.9739 455143.0758 -7.7158 -2.7060 SMD 212000 -9.43578 -13.5249 4.76255 0 0 -522.673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 212000 -11389.1 -162.509 551.088 -162.509 -11767.1 144.834 560.429 129.491 -13538.5 GPRESSURE: 212000 808.29 -67.9789 488.814 -55.4063 681.981 131.53 301.966 118.32 -1223.86 PRESSAVG: 212000 522.805 -85.175 103.104 -85.175 648.988 -55.3656 111.942 -64.0409 -1180.36 GPRESSAVG: 212000 532.05 -83.1395 107.744 -89.1964 646.734 -53.2753 117.436 -59.1432 -1181.57 TIMING: 212000 CPU: 4832.92, 0.0227619/step Wall: 4832.92, 0.0227619/step, 36.5961 hours remaining, 175.324219 MB of memory 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 6390.6459 12226.9426 5053.8458 272.7116 -113672.8952 1304.1781 2.4284 0.0000 35022.3303 -53399.8124 306.8439 -88422.1427 -53214.1116 307.1540 -12231.5746 88.8024 455744.3438 -2.8545 -0.9272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 SMD 212100 -9.51775 -13.5204 4.34731 0 0 -378.768 PRESSURE: 212100 -11497.8 -112.27 129.834 -112.27 -10980.8 3.02529 135.382 -15.6459 -12987 GPRESSURE: 212100 744.632 -36.9918 90.3079 -100.118 1094.29 182.68 19.8265 79.393 -812.07 PRESSAVG: 212100 515.249 -85.4244 186.833 -85.4244 708.595 -33.737 195.549 -51.6778 -1203.32 GPRESSAVG: 212100 500.475 -84.7609 171.533 -75.0621 708.798 -37.4754 197.416 -51.9085 -1206.36 ENERGY: 212100 6359.6826 12116.3542 5068.7154 242.5773 -113683.0469 1326.1716 1.5849 0.0000 35242.3196 -53325.6414 308.7713 -88567.9610 -53150.0274 308.2575 -11821.8491 342.2838 454760.4530 6.8398 0.9722 SMD 212200 -9.40627 -13.7116 4.27807 0 0 -355.063 PRESSURE: 212200 -11931.3 -342.488 300.565 -342.488 -12004.8 -223.723 303.741 -229.483 -13989.9 GPRESSURE: 212200 112.97 -235.625 369.435 -392.503 8.54071 -232.956 100.098 -174.301 -1978.93 PRESSAVG: 212200 594.146 -141.472 39.9511 -141.472 686.858 -70.2339 43.5959 -83.4965 -1324.76 GPRESSAVG: 212200 598.661 -146.255 56.324 -151.238 685.356 -60.8962 42.8578 -85.715 -1324.72 ENERGY: 212200 6409.1089 12406.0379 5073.0665 250.0245 -113400.7096 1046.2290 0.3912 0.0000 34837.2676 -53378.5839 305.2225 -88215.8515 -53194.4026 308.2586 -12641.9756 -619.1411 456015.3633 -14.5838 -13.5687 LDB: ============= START OF LOAD BALANCING ============== 4846.15 LDB: ============== END OF LOAD BALANCING =============== 4846.15 SMD 212300 -9.35864 -14.0114 4.70427 0 0 -503.468 PRESSURE: 212300 -11640.2 47.578 534.947 47.578 -11543.6 60.2862 543.515 65.8374 -13625.9 GPRESSURE: 212300 757.925 96.0855 319.063 45.1118 711.165 80.395 253.104 6.64301 -1378.17 PRESSAVG: 212300 696.294 -186.179 206.23 -186.179 669.562 -51.8391 211.432 -52.3042 -1246.57 GPRESSAVG: 212300 694.77 -183.835 210.786 -179.242 676.281 -61.2589 206.444 -49.9802 -1244.78 ENERGY: 212300 6464.2481 12285.7491 5040.8665 250.3610 -113472.6006 993.7049 0.3020 0.0000 35029.1478 -53408.2212 306.9036 -88437.3689 -53227.6166 308.2772 -12269.8815 30.3077 455067.3796 39.7610 42.0917 LDB: ============= START OF LOAD BALANCING ============== 4848.43 LDB: TIME 4848.43 LOAD: AVG 1.56148 MAX 1.62494 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28401 LDB: TIME 4848.43 LOAD: AVG 1.56148 MAX 1.62494 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28401 LDB: ============== END OF LOAD BALANCING =============== 4848.44 SMD 212400 -9.49008 -14.6714 4.60986 0 0 -471.019 PRESSURE: 212400 -11351.9 -145.432 122.344 -145.432 -11401.1 -59.9165 120.871 -57.2692 -12967.2 GPRESSURE: 212400 1123.03 -157.874 75.3882 -154.021 982.154 -99.767 -24.8655 -181.09 -530.397 PRESSAVG: 212400 655.356 -134.012 235.949 -134.012 555.575 46.5739 237.799 53.9137 -1195.49 GPRESSAVG: 212400 658.914 -132.972 224.15 -134.005 552.394 55.5144 243.048 51.202 -1205.79 ENERGY: 212400 6488.8528 12265.6500 5004.3476 247.9629 -113921.4316 1384.7135 0.0773 0.0000 35157.6685 -53372.1590 308.0296 -88529.8275 -53188.2713 308.5656 -11906.7102 524.9302 455311.4433 5.1465 1.8379 SMD 212500 -9.82493 -14.9199 4.80693 0 0 -539.826 PRESSURE: 212500 -11937.7 -154.212 -11.8218 -154.212 -11652.3 -205.61 -14.8842 -209.518 -13693.6 GPRESSURE: 212500 45.8294 -315.358 -232.617 -267.165 661.266 -58.1784 46.5351 -139.011 -1490.27 PRESSAVG: 212500 674.929 -159.432 152.986 -159.432 608.27 9.89035 152.539 7.40627 -1330.87 GPRESSAVG: 212500 668.529 -154.941 150.325 -161.647 613.371 0.322628 154.762 10.6142 -1321.05 ENERGY: 212500 6416.2089 12188.6232 5067.7962 233.4421 -113768.8510 1211.9832 0.4784 0.0000 35381.3444 -53268.9746 309.9893 -88650.3190 -53083.8025 309.6129 -12427.8359 -261.0582 455839.3085 -15.8909 -13.0513 SMD 212600 -9.78499 -15.254 4.54792 0 0 -450.196 PRESSURE: 212600 -11374.6 -217.863 217.542 -217.863 -11370.5 156.022 214.646 148.264 -13205.2 GPRESSURE: 212600 748.264 -142.574 129.081 -165.504 1102.87 316.998 49.9029 156.402 -995.444 PRESSAVG: 212600 585.176 -209.517 158.689 -209.517 656.375 87.2179 157.213 79.2144 -1278.24 GPRESSAVG: 212600 591.939 -210.815 159.392 -207.613 649.602 103.276 149.248 74.2771 -1273.05 ENERGY: 212600 6392.9106 12178.0835 5021.1890 252.8484 -113802.8342 1502.0804 1.0990 0.0000 35237.8476 -53216.7756 308.7321 -88454.6232 -53023.4652 308.8952 -11983.4281 285.2307 456270.9661 -12.2305 -10.5018 SMD 212700 -10.2352 -15.2119 4.68158 0 0 -496.975 PRESSURE: 212700 -11644.3 -356.941 -32.5892 -356.941 -11954 59.5838 -24.4068 54.1044 -13874.6 GPRESSURE: 212700 271.873 -169.626 -154.389 -63.0672 309.473 7.82724 105.667 -10.0817 -1663.96 PRESSAVG: 212700 558.554 -160.957 124.7 -160.957 665.349 28.241 128.806 20.9441 -1195.22 GPRESSAVG: 212700 554.052 -158.949 139.122 -162.157 665.687 19.1483 136.402 28.4385 -1202.37 ENERGY: 212700 6506.6345 12242.3872 5031.6746 259.4230 -113102.8343 910.2209 0.6913 0.0000 34879.2626 -53272.5402 305.5904 -88151.8028 -53088.9161 308.4528 -12490.9548 -360.8706 456864.6649 9.5596 5.7883 SMD 212800 -9.9633 -15.2778 4.82397 0 0 -546.788 PRESSURE: 212800 -11283.4 -222.492 297.012 -222.492 -11054.3 -61.0144 297.687 -68.7848 -13440.2 GPRESSURE: 212800 626.529 -131.077 272.688 -57.2218 1154.68 4.14336 228.667 -44.1343 -1153.52 PRESSAVG: 212800 549.075 -210.734 164.88 -210.734 677.56 -8.66797 169.617 -9.31245 -1313.16 GPRESSAVG: 212800 545.039 -220.384 164.597 -201.735 677.063 -9.39227 166.166 -18.5486 -1316.25 ENERGY: 212800 6378.1237 12260.3293 5050.8538 242.0464 -113685.5689 1433.6159 0.8521 0.0000 35222.5103 -53097.2374 308.5977 -88319.7477 -52908.9805 308.5225 -11925.9440 209.2304 456838.9719 -28.8428 -31.3841 SMD 212900 -9.94842 -14.7822 4.66766 0 0 -492.837 PRESSURE: 212900 -10890.9 21.4109 542.069 21.4109 -11219.9 -346.718 549.543 -356.051 -13543 GPRESSURE: 212900 1023.5 -38.679 365.071 -38.1299 957.744 -280.658 349.783 -219.691 -1040.2 PRESSAVG: 212900 640.669 -140.556 117.067 -140.556 751.794 -28.5754 123.132 -38.6721 -1286.25 GPRESSAVG: 212900 642.014 -138.309 114.409 -149.973 748.471 -23.9865 122.73 -31.568 -1275.35 ENERGY: 212900 6353.2039 12158.3599 5047.8433 255.3379 -113761.1351 1473.5403 1.2957 0.0000 35360.8815 -53110.6726 309.8101 -88471.5541 -52925.7002 308.8109 -11884.5826 313.6794 455589.2672 35.4040 38.3780 SMD 213000 -9.88938 -14.4911 4.75453 0 0 -523.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 213000 -11606.8 -266.792 310.953 -266.792 -11303.9 -427.907 322.878 -424.87 -12988.6 GPRESSURE: 213000 601.547 -124.355 126.413 -157.702 648.348 -300.322 186.249 -325.776 -867.953 PRESSAVG: 213000 673.673 -93.8834 106.382 -93.8834 569.723 -34.6319 118.874 -34.9616 -1249.46 GPRESSAVG: 213000 677.718 -102.972 103.139 -97.6399 579.283 -36.0577 116.883 -32.7787 -1257.28 TIMING: 213000 CPU: 4855.72, 0.0227992/step Wall: 4855.72, 0.0227992/step, 36.6497 hours remaining, 175.324219 MB of memory 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 6435.8641 12185.5399 5019.4913 257.5329 -113628.5543 1392.7255 0.9919 0.0000 35218.3117 -53118.0969 308.5609 -88336.4086 -52933.8270 308.8598 -11966.4343 127.3138 456363.0286 -2.0198 -0.0915 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 -9.8798 -14.2753 4.6318 0 0 -481.073 PRESSURE: 213100 -11629.4 -736.549 0.931218 -736.549 -11169.5 -274.26 17.2575 -273.336 -13204.8 GPRESSURE: 213100 826.858 -467.559 2.33474 -294.037 695.29 -196.812 57.725 -262.774 -882.841 PRESSAVG: 213100 547.733 -147.959 47.2035 -147.959 617.371 -63.2136 60.275 -60.4247 -1128.95 GPRESSAVG: 213100 557.515 -144.114 46.7986 -140.77 608.627 -75.9339 56.5567 -58.6022 -1124.66 ENERGY: 213100 6513.9960 12208.3875 5014.9949 264.0317 -113578.0515 1158.2202 1.3968 0.0000 35333.5425 -53083.4819 309.5705 -88417.0244 -52898.0228 308.8135 -12001.2401 213.1021 455728.2999 12.0501 13.8285 SMD 213200 -9.9862 -13.8599 4.63537 0 0 -482.66 PRESSURE: 213200 -11975.1 -462.47 459.043 -462.47 -11116.5 -96.3071 473.076 -76.7587 -13748.7 GPRESSURE: 213200 388.681 -271.12 275.223 -208.171 899.474 97.1759 183.809 78.1665 -1348 PRESSAVG: 213200 568.242 -77.8612 137.265 -77.8612 704.05 31.9053 154.592 41.427 -1257.6 GPRESSAVG: 213200 563.529 -68.6534 137.669 -78.5282 707.142 41.4241 159.487 34.5369 -1259.5 ENERGY: 213200 6494.2552 12232.6896 5092.4896 237.1855 -113654.2532 1063.7613 2.4459 0.0000 35513.0904 -53018.3358 311.1436 -88531.4262 -52832.7748 310.2875 -12280.1220 -19.9487 454439.4940 4.8990 3.7237 SMD 213300 -9.3185 -13.8398 4.41076 0 0 -404.979 PRESSURE: 213300 -12100.3 -373.828 506.093 -373.828 -11649.7 22.5712 517.133 43.5248 -13456.5 GPRESSURE: 213300 238.026 -235.55 100.985 -352.882 446.247 -204.169 61.9847 72.353 -1173.45 PRESSAVG: 213300 513.15 -159.672 110.267 -159.672 662.788 -57.2552 119.117 -35.5034 -1131.97 GPRESSAVG: 213300 511.238 -167.336 103.739 -168.936 656.978 -60.2839 123.302 -22.6646 -1131.36 ENERGY: 213300 6456.3492 12359.4955 5106.8275 250.4999 -113672.5208 1194.4537 1.6464 0.0000 35238.5326 -53064.7158 308.7381 -88303.2485 -52877.2209 310.7821 -12402.1477 -163.0605 455811.9427 14.6557 12.2858 SMD 213400 -8.97957 -13.5896 4.624 0 0 -479.403 PRESSURE: 213400 -12021.7 -467.84 -15.1973 -467.84 -11504.6 215.983 -15.4195 241.679 -13906.7 GPRESSURE: 213400 395.048 -151.472 -103.051 -110.811 376.052 147.334 -63.0671 179.424 -1637.19 PRESSAVG: 213400 525.064 -123.934 80.3015 -123.934 732.656 26.3728 82.5126 47.4436 -1248.61 GPRESSAVG: 213400 529.138 -122.981 87.9794 -113.382 738.473 26.2899 85.1113 42.4751 -1261.52 ENERGY: 213400 6457.4120 12284.0863 5056.8548 244.0191 -113469.7824 968.8734 1.3000 0.0000 35417.2593 -53039.9774 310.3040 -88457.2368 -52854.9585 309.8783 -12477.6949 -288.6958 456268.4489 3.0349 2.0319 SMD 213500 -9.02256 -13.6041 4.4288 0 0 -411.939 PRESSURE: 213500 -11923.3 -169.737 283.765 -169.737 -12112 153.459 277.947 168.37 -13386.6 GPRESSURE: 213500 420.359 -50.9281 181.203 -94.969 -43.1782 215.585 248.253 82.9858 -1304.31 PRESSAVG: 213500 517.17 -46.9992 139.669 -46.9992 650.263 27.5233 135.666 47.5434 -1169.34 GPRESSAVG: 213500 509.769 -46.2935 140.134 -54.378 648.429 27.9915 136.472 36.8734 -1164.6 ENERGY: 213500 6480.5037 12173.9295 5081.0092 239.6585 -113511.0133 1232.2986 0.7954 0.0000 35249.1125 -53053.7059 308.8308 -88302.8184 -52864.8388 309.3946 -12473.9938 -309.0434 456824.5476 -0.6344 -2.1327 SMD 213600 -9.19073 -13.4216 4.26973 0 0 -357.027 PRESSURE: 213600 -11152 -176.395 113.161 -176.395 -11253 14.369 111.551 23.878 -12487.4 GPRESSURE: 213600 960.272 -231.313 117.272 -66.8916 781.059 -65.3732 42.2262 53.7339 -491.696 PRESSAVG: 213600 444.017 -83.4733 130.946 -83.4733 515.77 17.2483 126.97 29.0906 -1005.05 GPRESSAVG: 213600 444.453 -83.0476 132.839 -85.0595 522.775 14.761 126.436 38.9134 -1002.65 ENERGY: 213600 6464.0097 12293.9911 5066.0456 237.8674 -113352.0264 1294.4359 0.3435 0.0000 35046.1212 -52949.2122 307.0523 -87995.3334 -52757.2640 308.8604 -11630.8038 416.5449 456297.6326 -15.0872 -11.8089 SMD 213700 -9.28846 -13.4747 4.54069 0 0 -451.504 PRESSURE: 213700 -11607.9 -186.213 382.936 -186.213 -11246.2 275.78 388.619 296.467 -13083.4 GPRESSURE: 213700 463.001 -156.333 333.518 -166.035 603.146 34.0871 330.536 160.377 -1058.48 PRESSAVG: 213700 581.724 -75.2019 87.0259 -75.2019 498.095 144.635 87.6437 157.548 -1067.77 GPRESSAVG: 213700 582.655 -82.5158 84.2173 -71.6039 496.117 139.889 86.4111 155.611 -1067.56 ENERGY: 213700 6441.7363 12244.6896 5033.3246 262.3957 -113360.4092 1178.2119 0.8267 0.0000 35275.0684 -52924.1560 309.0582 -88199.2244 -52732.9608 309.5951 -11979.1547 2.5550 456986.4256 4.0159 3.7373 SMD 213800 -9.51086 -13.5759 4.69281 0 0 -504.697 PRESSURE: 213800 -11391.2 -240.246 266.072 -240.246 -11329.7 358.794 270.541 384.751 -13337.7 GPRESSURE: 213800 762.997 -71.1095 166.979 -36.1344 708.651 384.099 317.411 273.437 -1133.85 PRESSAVG: 213800 650.27 -89.7292 124.195 -89.7292 616.574 108.017 129.72 132.031 -1277.71 GPRESSAVG: 213800 652.936 -84.2468 122.232 -87.4011 607.786 117.8 135.172 132.26 -1268.19 ENERGY: 213800 6409.3496 12315.7259 5079.3372 261.0578 -113436.3863 1173.3578 2.4125 0.0000 35271.8086 -52923.3369 309.0296 -88195.1454 -52736.1492 310.0480 -12019.5466 112.6007 456081.7061 -3.6219 -2.4889 SMD 213900 -9.43974 -13.6781 4.59674 0 0 -471.673 PRESSURE: 213900 -10843 -329.602 -95.9067 -329.602 -11611.8 -100.755 -98.2195 -79.2952 -12709.2 GPRESSURE: 213900 1254.23 -345.05 -169.275 -290.582 723.3 -129.235 -29.5929 -90.8758 -690.564 PRESSAVG: 213900 551.527 -41.8555 149.842 -41.8555 574.543 80.2347 151.278 106.352 -1186.92 GPRESSAVG: 213900 550.306 -34.686 152.762 -41.5634 578.609 79.8171 143.616 104.39 -1195.64 ENERGY: 213900 6423.1390 12154.0144 4986.6143 256.9623 -113185.2973 1080.5715 1.6546 0.0000 35360.7829 -52921.5582 309.8092 -88282.3410 -52734.9356 309.5112 -11721.3093 428.9898 455643.3858 -20.2827 -22.2424 SMD 214000 -9.5472 -14.2809 4.61838 0 0 -479.536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 214000 -11895.8 86.5837 22.6684 86.5837 -11468.5 271.087 16.4196 277.231 -13487.6 GPRESSURE: 214000 494.107 53.321 -248.261 95.9801 727.162 142.67 145.468 245.083 -1195.79 PRESSAVG: 214000 543.337 -44.313 88.7696 -44.313 620.852 18.6808 83.1228 29.8875 -1181.27 GPRESSAVG: 214000 537.82 -48.2932 85.6362 -54.3323 619.508 24.606 86.9539 29.4849 -1179.13 TIMING: 214000 CPU: 4878.55, 0.0228244/step Wall: 4878.55, 0.0228244/step, 36.6839 hours remaining, 175.324219 MB of memory 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 6423.0458 12293.3703 5061.4363 235.8638 -113543.4435 1266.6549 1.5448 0.0000 35197.6520 -53063.8757 308.3799 -88261.5277 -52878.0897 309.4584 -12283.9560 8.4945 455304.7635 -5.6931 -7.2667 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 -9.50233 -14.271 4.82652 0 0 -552.19 PRESSURE: 214100 -11674.8 219.56 133.041 219.56 -11430 68.2842 127.515 79.0955 -13053.6 GPRESSURE: 214100 687.15 136.238 93.5014 51.3062 710.595 67.014 135.476 76.6965 -764.074 PRESSAVG: 214100 535.507 -123.743 109.64 -123.743 597.162 32.819 103.984 40.9206 -1194.24 GPRESSAVG: 214100 538.537 -124.587 111.78 -124.599 600.035 25.5162 104.585 41.8705 -1189.23 ENERGY: 214100 6405.9397 12309.0418 5073.3872 240.8052 -113590.0284 1296.0498 1.5260 0.0000 35075.4261 -53187.8527 307.3091 -88263.2788 -52999.7712 309.5221 -12052.8136 211.2237 455750.1531 -20.5245 -16.8850 SMD 214200 -9.33711 -13.9435 4.32194 0 0 -377.249 PRESSURE: 214200 -11426.9 -163.524 292.087 -163.524 -11655.4 -348.156 285.826 -335.375 -13299.6 GPRESSURE: 214200 929.807 -59.9952 73.1691 -160.862 595.721 -123.077 -103.398 -42.3574 -1184.22 PRESSAVG: 214200 657.12 -40.7985 45.5716 -40.7985 595.24 -38.8667 39.8263 -24.8001 -1171.05 GPRESSAVG: 214200 661.382 -48.8413 45.5731 -21.7941 592.484 -31.2489 37.053 -26.9406 -1175 ENERGY: 214200 6356.0363 12233.6805 5107.4252 230.9516 -113555.6601 1260.2700 0.4451 0.0000 35201.5806 -53165.2708 308.4144 -88366.8514 -52976.4519 309.1863 -12127.2904 113.7688 456302.3714 27.1024 26.2881 SMD 214300 -9.05506 -13.5594 4.20495 0 0 -336.957 PRESSURE: 214300 -12008.4 200.09 -203.46 200.09 -11445.1 -142.81 -203.123 -132.754 -13299.9 GPRESSURE: 214300 372.629 162.029 -246.129 21.0263 920.314 37.8322 -281.581 -28.9645 -1227.35 PRESSAVG: 214300 544.053 -14.9798 14.9983 -14.9798 505.732 -20.9277 12.303 -10.6082 -1068.73 GPRESSAVG: 214300 547.173 -3.10371 19.0669 -38.0526 504.48 -18.6821 15.0102 -8.25942 -1067.06 ENERGY: 214300 6418.4680 12247.3013 5080.6573 255.3297 -113661.0687 1429.6028 0.7654 0.0000 34997.6600 -53231.2842 306.6277 -88228.9442 -53045.8710 308.6671 -12251.1455 21.8651 456462.7938 -6.3141 -5.1355 SMD 214400 -9.01541 -13.5447 4.61607 0 0 -480.124 PRESSURE: 214400 -12215.2 384.439 239.632 384.439 -12050.5 414.367 234.657 433.48 -13532.3 GPRESSURE: 214400 116.013 261.935 150.946 308.534 315.327 228.311 319.203 390.973 -1276.27 PRESSAVG: 214400 542.161 54.6817 64.0402 54.6817 514.223 63.6069 62.3203 77.6862 -991.943 GPRESSAVG: 214400 539.812 52.4647 68.5271 64.8911 513.688 62.6884 58.2227 73.216 -991.371 ENERGY: 214400 6439.2728 12144.3991 5153.9433 223.3836 -113656.4204 1291.3127 1.0072 0.0000 35111.6132 -53291.4885 307.6261 -88403.1017 -53103.0256 308.9254 -12599.3057 -281.6423 455833.9833 21.4807 20.7096 SMD 214500 -9.21696 -13.7427 4.74903 0 0 -526.66 PRESSURE: 214500 -11645.4 93.9485 185.158 93.9485 -11694.3 87.6428 175.452 98.4817 -13582.6 GPRESSURE: 214500 448.89 -41.6823 64.2357 -13.3468 376.431 225.21 203.481 -52.8931 -1363.9 PRESSAVG: 214500 557.978 53.4136 75.8985 53.4136 509.608 90.7283 70.1901 105.092 -1077.34 GPRESSAVG: 214500 545.55 52.861 76.358 68.2978 508.914 92.37 75.5738 101.928 -1080.04 ENERGY: 214500 6374.2518 12240.1841 5034.0297 256.1425 -113617.7626 1136.3721 0.7866 0.0000 35203.3167 -53372.6789 308.4296 -88575.9956 -53183.2665 308.5312 -12307.4475 -179.5274 455468.3517 -3.2524 -8.5247 SMD 214600 -9.28161 -13.8269 4.63083 0 0 -485.945 PRESSURE: 214600 -11604 120.928 -87.4362 120.928 -11675.7 359.182 -87.7025 374.358 -12504.1 GPRESSURE: 214600 671.394 2.77633 -117.601 -101.269 908.274 93.3461 2.09729 339.476 -548.993 PRESSAVG: 214600 678.289 165.758 21.4566 165.758 483.513 89.1138 17.5952 102.886 -1117.04 GPRESSAVG: 214600 685.681 162.328 17.2907 154.208 487.224 79.5815 14.241 108.699 -1124.7 ENERGY: 214600 6384.4614 12135.8072 5071.9326 238.1863 -113503.4785 1280.7478 0.4715 0.0000 34980.0767 -53411.7949 306.4737 -88391.8716 -53222.1203 308.0541 -11927.9364 343.5585 456488.5926 14.9212 16.0679 SMD 214700 -9.59731 -13.9117 4.8515 0 0 -562.953 PRESSURE: 214700 -11589.5 -25.7042 -33.8161 -25.7042 -12225 52.9085 -28.0136 71.0741 -13826.4 GPRESSURE: 214700 368.041 143.179 -97.2326 38.6472 14.6729 -18.5052 207.39 71.3406 -1513.02 PRESSAVG: 214700 526.325 76.2785 57.8919 76.2785 488.49 80.671 60.4641 97.4732 -1079.33 GPRESSAVG: 214700 524.418 90.1443 52.6142 77.647 487.431 80.7616 57.2725 90.5017 -1078.87 ENERGY: 214700 6333.1065 12118.8631 5050.5405 240.9044 -113808.7292 1386.6307 1.0839 0.0000 35309.4153 -53368.1849 309.3591 -88677.6002 -53176.5865 308.4011 -12546.9545 -376.7682 456191.8267 -21.5056 -22.3409 SMD 214800 -10.1973 -14.5894 4.53591 0 0 -453.666 PRESSURE: 214800 -11085.7 -132.817 -239.673 -132.817 -11304.1 492.321 -230.369 504.349 -12927 GPRESSURE: 214800 889.71 -62.5594 -132.137 -39.7419 488.891 454.757 -26.6035 365.362 -809.648 PRESSAVG: 214800 578.044 8.75451 -1.38465 8.75451 498.446 124.906 5.94719 140.88 -1054.42 GPRESSAVG: 214800 572.134 -1.73964 -0.838392 4.44809 491.837 116.141 12.6252 142.582 -1041.94 ENERGY: 214800 6342.4886 12066.7486 5060.9762 214.1094 -113713.0613 1095.4830 1.0239 0.0000 35459.4338 -53472.7978 310.6735 -88932.2316 -53277.0711 308.7045 -11772.2400 189.6513 455944.1654 7.3555 7.3443 SMD 214900 -10.1122 -14.2017 4.32372 0 0 -380.299 PRESSURE: 214900 -11624.6 -87.8176 14.2175 -87.8176 -11677.1 -30.636 15.5143 -25.4383 -12779.5 GPRESSURE: 214900 214.083 26.4709 62.537 -19.878 412.946 167.259 -59.1182 110.196 -985.852 PRESSAVG: 214900 504.847 -28.0043 27.4591 -28.0043 454.993 26.076 32.5008 33.0716 -964.507 GPRESSAVG: 214900 514.536 -17.7845 29.5467 -28.9531 464.093 27.3475 26.9493 39.2974 -968.678 ENERGY: 214900 6380.7227 12209.9804 5077.8240 224.3464 -113779.6914 1213.0889 1.5633 0.0000 35134.8785 -53537.2873 307.8300 -88672.1658 -53342.8324 307.3580 -12027.0602 -119.6076 454988.3919 -1.5556 3.3171 SMD 215000 -10.0324 -14.3539 4.24403 0 0 -352.965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 215000 -12039.9 62.0331 -33.0366 62.0331 -11562.2 -10.4916 -20.5938 -0.865492 -13134.3 GPRESSURE: 215000 209.325 92.9918 55.8288 30.9347 682.539 -214.758 82.8358 -9.79254 -1245.88 PRESSAVG: 215000 555.786 134.125 -38.6886 134.125 505.64 -110.105 -33.2963 -101.998 -1100.91 GPRESSAVG: 215000 557.613 120.294 -34.6702 137.595 509.811 -103.352 -36.1125 -99.9889 -1097.48 TIMING: 215000 CPU: 4901.39, 0.0228423/step Wall: 4901.39, 0.0228424/step, 36.7064 hours remaining, 175.324219 MB of memory 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 6417.9145 12224.5615 5065.7491 266.3233 -113971.3448 1309.8170 1.0595 0.0000 35074.1941 -53611.7259 307.2983 -88685.9199 -53420.1672 307.7760 -12245.4726 -118.0054 455269.2802 -13.1606 -10.0184 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 -9.98714 -14.2522 4.66982 0 0 -501.23 PRESSURE: 215100 -12039.5 178.316 -147.422 178.316 -11874.3 36.8083 -128.939 41.2353 -12614.2 GPRESSURE: 215100 296.376 108.468 -131.626 111.128 580.941 -8.19989 -69.2307 -2.78936 -639.364 PRESSAVG: 215100 521.649 63.7836 15.4831 63.7836 630.919 -76.9589 31.7015 -72.4383 -1112.3 GPRESSAVG: 215100 517.967 70.4674 15.3268 57.8942 629.807 -73.6912 32.2667 -65.257 -1110.81 ENERGY: 215100 6342.3811 12199.1205 5017.6079 262.5283 -113639.0971 1124.3075 2.2613 0.0000 35074.7741 -53616.1166 307.3034 -88690.8906 -53427.2052 307.2190 -12175.9937 79.3176 455934.6775 13.4217 12.3219 SMD 215200 -10.0157 -13.9644 4.33406 0 0 -384.936 PRESSURE: 215200 -12224.4 320.147 -82.9929 320.147 -11977.9 260.83 -74.3269 267.286 -13479.7 GPRESSURE: 215200 192.934 393.272 16.7607 323.557 362.086 138.748 108.783 52.1199 -1046.31 PRESSAVG: 215200 551.837 35.5638 38.4125 35.5638 464.898 -60.0463 49.2797 -53.4345 -1120.95 GPRESSAVG: 215200 545.605 33.0027 33.4231 40.0854 462.911 -60.7858 54.8876 -54.4229 -1119.3 ENERGY: 215200 6493.4997 12252.9446 5059.7141 250.0532 -113960.5031 1308.5660 1.7793 0.0000 35078.3301 -53515.6161 307.3345 -88593.9462 -53332.0398 307.6325 -12560.6756 -163.7627 455555.6755 -34.7400 -36.9284 SMD 215300 -10.0166 -13.9991 4.24953 0 0 -355.918 PRESSURE: 215300 -11621.6 -36.7335 -310.316 -36.7335 -11776.2 207.609 -304.389 209.145 -13171.9 GPRESSURE: 215300 615.915 -125.845 -234.532 32.3658 763.659 135.265 -128.828 271.614 -1024.22 PRESSAVG: 215300 520.252 12.3833 -79.8975 12.3833 568.943 -25.6977 -71.6476 -21.3185 -1023.56 GPRESSAVG: 215300 525.027 -0.829074 -85.634 14.1243 564.215 -27.9799 -77.8332 -26.6882 -1028.34 ENERGY: 215300 6367.4590 12291.6784 5028.6927 249.3605 -113850.8438 1301.9506 1.6150 0.0000 35119.2216 -53490.8659 307.6928 -88610.0875 -53309.3905 308.0442 -12189.9140 118.4526 454759.4802 21.8794 20.2996 SMD 215400 -10.4317 -14.39 4.468 0 0 -432.158 PRESSURE: 215400 -11662.3 239.493 58.6588 239.493 -12049.2 -49.8696 68.1898 -41.9563 -13538.1 GPRESSURE: 215400 344.428 87.2202 69.9722 118.568 255.279 23.2623 64.5612 155.774 -1240.45 PRESSAVG: 215400 560.388 0.276539 -84.7179 0.276539 423.768 -9.28755 -77.0166 -1.3304 -1127.73 GPRESSAVG: 215400 556.305 16.4227 -80.416 -4.53721 423.983 -9.13094 -77.0728 -1.21799 -1130.75 ENERGY: 215400 6412.5815 12283.8163 5051.5441 255.5058 -113814.1388 1193.3701 0.5406 0.0000 35138.4100 -53478.3703 307.8609 -88616.7804 -53294.1520 308.5957 -12416.5510 -213.5813 455138.6376 -47.8583 -50.1545 SMD 215500 -10.4819 -14.3616 4.49708 0 0 -442.608 PRESSURE: 215500 -11202.7 115.364 22.9483 115.364 -12252.9 16.3851 38.173 23.4239 -13309.7 GPRESSURE: 215500 796.302 10.221 37.8001 -15.3653 481.466 306.591 127.427 182.808 -869.974 PRESSAVG: 215500 609.127 6.47459 -81.1527 6.47459 516.584 15.8286 -68.5176 21.9143 -1120.57 GPRESSAVG: 215500 604.054 6.16034 -77.6417 8.69475 522.219 23.3671 -69.525 13.3218 -1121.49 ENERGY: 215500 6438.1040 12191.6827 5024.6773 251.5438 -114007.6454 1443.2014 1.0942 0.0000 35199.0855 -53458.2564 308.3925 -88657.3419 -53267.2532 308.3850 -12255.1082 135.9314 454896.7297 1.7136 1.5942 SMD 215600 -10.8717 -14.2543 4.6102 0 0 -482.254 PRESSURE: 215600 -10618.5 477.885 107.762 477.885 -11521.6 203.038 116.488 207.802 -13399.3 GPRESSURE: 215600 1287.33 93.3047 70.9247 140.09 919.352 48.0295 84.7946 136.133 -1074.17 PRESSAVG: 215600 573.952 72.7631 48.5794 72.7631 533.604 -26.9087 60.7384 -18.705 -1081.67 GPRESSAVG: 215600 580.76 66.9983 49.5762 80.2855 522.75 -32.8368 69.436 -11.7187 -1076.49 ENERGY: 215600 6264.5035 12199.0413 5031.1126 254.2704 -113783.1938 1281.1557 0.6893 0.0000 35313.7259 -53438.6952 309.3969 -88752.4211 -53246.5911 308.0203 -11846.4765 377.5038 454762.7918 8.6298 9.0054 SMD 215700 -10.9994 -14.7046 4.75595 0 0 -533.232 PRESSURE: 215700 -11719.4 458.636 216.883 458.636 -11597.6 -376.027 225.073 -369.639 -13057.4 GPRESSURE: 215700 441.317 264.684 15.3708 75.3585 532.945 -159.214 26.8616 -70.1271 -1200.6 PRESSAVG: 215700 498.572 60.657 18.6331 60.657 563.392 18.1821 26.2345 27.0402 -1077.79 GPRESSAVG: 215700 501.303 56.246 14.313 55.7043 562.485 25.8502 25.4857 27.4348 -1084.93 ENERGY: 215700 6304.7896 12332.2101 5032.6370 238.1662 -113435.0950 1025.2050 0.8452 0.0000 35200.3971 -53300.8447 308.4040 -88501.2419 -53115.9728 308.1673 -12124.7744 -75.4471 455254.7528 -5.2742 -7.0470 SMD 215800 -10.5437 -14.7271 4.58168 0 0 -473.04 PRESSURE: 215800 -12102.1 253.23 96.5197 253.23 -12339.7 -69.0437 101.268 -56.6242 -13480.5 GPRESSURE: 215800 190.29 109.19 55.7473 150.696 -50.5869 -22.8919 93.9574 -37.1212 -1625.27 PRESSAVG: 215800 593.225 -12.4627 108.21 -12.4627 431.552 -29.9386 113.679 -23.6834 -1059.73 GPRESSAVG: 215800 596.052 2.59327 111.024 -8.43267 432.859 -35.2542 105.575 -18.8319 -1058.84 ENERGY: 215800 6441.9230 12315.4698 4991.0100 258.7199 -113484.8121 1088.1570 0.7999 0.0000 35135.8277 -53252.9047 307.8383 -88388.7324 -53078.8385 309.0381 -12640.7778 -495.1899 456196.9850 -11.6515 -9.9764 SMD 215900 -10.0741 -14.1314 4.50077 0 0 -445.28 PRESSURE: 215900 -11192 -262.879 99.8452 -262.879 -11210.9 210.288 104.057 224.106 -12145.4 GPRESSURE: 215900 976.739 -259.356 98.2814 -80.6201 841.276 27.3815 305.885 164.264 -303.898 PRESSAVG: 215900 602.678 15.6381 -26.6543 15.6381 517.424 104.782 -21.3909 118.074 -1065.84 GPRESSAVG: 215900 594.033 4.42381 -24.3535 13.9376 528.776 98.7733 -21.3234 108.459 -1065.42 ENERGY: 215900 6416.1783 12336.9082 4997.2080 247.1955 -113803.8713 1490.4820 0.4173 0.0000 35042.9366 -53272.5455 307.0244 -88315.4821 -53093.0611 309.0394 -11516.0971 504.7053 454162.7633 18.0864 19.1292 SMD 216000 -9.85061 -13.7341 4.63524 0 0 -492.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 216000 -11870.1 -428.311 194.929 -428.311 -11781.2 -94.7859 198.079 -80.6992 -12836.4 GPRESSURE: 216000 379.703 -267.828 303.677 -168.596 435.971 -48.7753 259.057 112.051 -1051.15 PRESSAVG: 216000 560.395 -146.237 51.9595 -146.237 456.382 -26.3041 54.9868 -14.9372 -1015.91 GPRESSAVG: 216000 565.204 -140.914 44.4168 -146.882 453.966 -18.4656 65.7976 -12.6753 -1011.11 TIMING: 216000 CPU: 4924.19, 0.0227949/step Wall: 4924.19, 0.0227949/step, 36.6238 hours remaining, 175.324219 MB of memory 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 6339.7381 12243.7139 5028.2306 247.6610 -113722.5842 1312.7979 0.6940 0.0000 35257.9296 -53291.8191 308.9081 -88549.7487 -53104.8665 308.4715 -12162.5537 -78.4916 455709.3353 0.2887 2.6866 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 -10.122 -13.2391 4.56067 0 0 -466.784 PRESSURE: 216100 -11862.7 75.45 143.95 75.45 -11812.5 -163.306 146.563 -161.374 -12908.9 GPRESSURE: 216100 488.451 -42.1306 111.125 166.565 802.907 -113.616 167.769 -249.464 -1015.38 PRESSAVG: 216100 542.769 -102.204 4.17625 -102.204 413.493 83.6588 7.98541 92.1333 -945.026 GPRESSAVG: 216100 542.304 -113.194 9.83655 -100.223 420.651 80.9314 11.5502 91.7834 -950.761 ENERGY: 216100 6323.9632 12422.3826 5046.1302 248.3624 -113811.9209 1401.4109 0.4504 0.0000 35055.8293 -53313.3919 307.1374 -88369.2212 -53128.2395 308.8081 -12194.6878 91.9920 455664.7264 3.7454 4.0649 SMD 216200 -9.93948 -13.4943 4.57857 0 0 -473.351 PRESSURE: 216200 -11825.3 -129.078 100.381 -129.078 -11623.7 44.8004 103.608 42.8956 -13365.8 GPRESSURE: 216200 512.738 -119.679 153.789 33.848 1054.2 89.6713 193.322 23.5004 -1276.33 PRESSAVG: 216200 510.235 -189.209 109.064 -189.209 570.025 106.548 111.215 108.04 -1026.76 GPRESSAVG: 216200 510.325 -181.179 108.478 -187.613 567.689 108.018 89.4944 104.839 -1029.32 ENERGY: 216200 6353.3313 12200.7007 5035.2195 252.4398 -113880.1132 1606.8407 0.3988 0.0000 35110.4061 -53320.7763 307.6155 -88431.1824 -53133.2506 309.0740 -12271.5729 96.8710 455279.4195 17.8335 16.2314 LDB: ============= START OF LOAD BALANCING ============== 4937.39 LDB: ============== END OF LOAD BALANCING =============== 4937.39 SMD 216300 -9.85779 -13.3441 4.70028 0 0 -515.979 PRESSURE: 216300 -11641.2 -360.649 229.179 -360.649 -11825.3 -234.675 241.963 -228.203 -13330.7 GPRESSURE: 216300 411.029 -280.338 214.451 -124.971 402.404 -190.444 345.999 12.2107 -1450.62 PRESSAVG: 216300 586.694 -103.791 43.8204 -103.791 497.899 126.058 49.7589 124.228 -1195.61 GPRESSAVG: 216300 579.044 -104.202 56.2841 -108.389 488.509 118.898 52.832 133.81 -1182.47 ENERGY: 216300 6428.0459 12256.2151 5045.5124 260.2978 -113564.7204 1178.9524 1.3336 0.0000 35143.2238 -53251.1392 307.9031 -88394.3630 -53060.6196 308.1691 -12265.7190 -212.3941 455843.0635 -37.0057 -38.3056 LDB: ============= START OF LOAD BALANCING ============== 4939.67 LDB: TIME 4939.67 LOAD: AVG 1.57112 MAX 1.62273 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29323 LDB: TIME 4939.67 LOAD: AVG 1.57112 MAX 1.62273 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29323 LDB: ============== END OF LOAD BALANCING =============== 4939.67 SMD 216400 -10.2689 -13.088 4.4576 0 0 -432.021 PRESSURE: 216400 -11274 -103.7 257.548 -103.7 -11643.3 -55.7523 272.26 -51.1373 -13066.5 GPRESSURE: 216400 1058.38 -65.2282 168.66 -177.573 981.501 -255.423 278.826 -199.713 -1051.79 PRESSAVG: 216400 642.479 -141.585 79.4834 -141.585 600.188 25.2017 93.9594 29.0408 -1154.1 GPRESSAVG: 216400 645.097 -141.76 73.5339 -141.55 610.423 33.6274 103.944 35.5623 -1155.62 ENERGY: 216400 6457.9093 12269.7053 5068.1064 255.4352 -114014.7579 1536.5225 1.3971 0.0000 35212.8804 -53212.8017 308.5134 -88425.6822 -53034.9880 309.1518 -11994.5981 329.3621 454382.4393 29.5213 33.2986 SMD 216500 -10.2224 -13.0364 4.47949 0 0 -439.973 PRESSURE: 216500 -11598.6 114.659 96.7751 114.659 -11953.3 268.288 108.484 264.111 -13023.9 GPRESSURE: 216500 387.64 199.724 125.387 230.378 430.602 9.91529 -15.2313 203.297 -1206.23 PRESSAVG: 216500 669.775 -63.7766 72.7152 -63.7766 459.892 102.739 85.4231 103.277 -1186.9 GPRESSAVG: 216500 668.384 -66.7204 64.0354 -58.9362 453.854 101.22 78.7896 98.1644 -1197.02 ENERGY: 216500 6354.5743 12175.7189 5073.6984 232.6659 -113537.8790 1290.8183 0.9256 0.0000 35184.0245 -53225.4530 308.2605 -88409.4775 -53035.3272 308.8190 -12191.9592 -129.3304 454935.0626 -19.0784 -24.9287 SMD 216600 -9.76992 -13.3536 4.65883 0 0 -502.623 PRESSURE: 216600 -11439.7 -154.492 -224.215 -154.492 -11969.4 526.192 -216.744 534.122 -12452.4 GPRESSURE: 216600 819.374 28.2812 -130.704 -34.3193 389.101 226.642 -179.16 276.362 -610.478 PRESSAVG: 216600 589.846 -67.2014 118.405 -67.2014 416.735 167.927 128.658 169.673 -897.337 GPRESSAVG: 216600 590.145 -56.6459 115.668 -71.926 417.05 165.428 134.998 169.795 -904.832 ENERGY: 216600 6328.2788 12121.4364 5027.1619 253.3484 -113384.0371 1362.9710 0.3927 0.0000 35104.7272 -53185.7209 307.5658 -88290.4480 -52999.6820 308.3161 -11953.8340 199.3322 455349.6381 36.4147 34.1212 SMD 216700 -9.84619 -13.5042 4.64911 0 0 -499.593 PRESSURE: 216700 -11834.6 1.10755 269.718 1.10755 -12114.4 466.278 276.088 482.145 -13884.8 GPRESSURE: 216700 535.8 -33.0854 114.79 -3.61177 216.896 268.014 22.4671 246.066 -1760.3 PRESSAVG: 216700 583.781 -87.81 84.7414 -87.81 443.282 170.593 93.0373 181.224 -990.773 GPRESSAVG: 216700 592.935 -91.8687 89.5021 -88.1656 450.397 174.504 90.4708 178.973 -981.17 ENERGY: 216700 6473.7621 12155.3240 5069.1731 273.2907 -113327.8415 1128.1938 1.4579 0.0000 35080.1012 -53146.5387 307.3500 -88226.6398 -52963.0422 307.6751 -12611.2614 -335.8674 455955.2761 12.0967 20.7208 SMD 216800 -10.0664 -13.3951 4.41824 0 0 -419.738 PRESSURE: 216800 -11087.6 -35.5369 155.225 -35.5369 -11622 498.664 164.591 515.283 -13023 GPRESSURE: 216800 1100.74 -21.8965 51.9609 -14.7896 588.931 211.194 149.452 195.541 -1022.96 PRESSAVG: 216800 591.973 -99.3622 48.3761 -99.3622 450.108 12.3251 54.4288 27.6431 -1028.61 GPRESSAVG: 216800 593.422 -97.4689 53.1233 -96.3995 442.927 2.31166 54.9716 32.1194 -1028.82 ENERGY: 216800 6376.9960 12340.6624 5111.1867 233.2728 -113641.6665 1221.5861 2.3536 0.0000 35171.7550 -53183.8540 308.1530 -88355.6090 -53003.1784 308.9350 -11910.8386 222.2380 455749.8057 4.4912 2.5107 SMD 216900 -10.1413 -13.3092 4.44863 0 0 -430.642 PRESSURE: 216900 -11724.5 -250.552 165.193 -250.552 -11211.9 336.137 177.964 344.399 -13409.7 GPRESSURE: 216900 778.856 -122.829 213.725 -186.565 629.817 513.864 258.571 425.738 -1199.38 PRESSAVG: 216900 664.717 -81.7115 95.1679 -81.7115 575.599 184.457 106.877 196.859 -1201.14 GPRESSAVG: 216900 660.776 -85.6826 82.0532 -76.8658 568.541 194.56 118.108 183.803 -1195.52 ENERGY: 216900 6303.9378 12210.5552 5079.4997 241.7219 -113507.9268 1157.8998 1.2717 0.0000 35365.1859 -53147.8548 309.8478 -88513.0407 -52955.4578 309.3457 -12115.3434 69.7636 454693.2517 13.0600 11.2664 SMD 217000 -10.0753 -13.5513 4.77859 0 0 -545.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 217000 -12044.6 -40.458 277.705 -40.458 -11600.2 406.821 284.197 413.506 -13427 GPRESSURE: 217000 352.128 108.278 338.572 84.4321 541.132 593.571 231 344.71 -1449.97 PRESSAVG: 217000 708.596 -117.644 77.2167 -117.644 492.819 73.3369 86.6015 83.8311 -1171.13 GPRESSAVG: 217000 708.684 -116.545 88.0552 -120.214 501.92 71.6424 76.3464 92.0097 -1173.93 TIMING: 217000 CPU: 4947.01, 0.0228296/step Wall: 4947.01, 0.0228296/step, 36.6732 hours remaining, 175.324219 MB of memory 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 6450.7082 12313.3967 5047.8976 250.4206 -113185.5529 1081.1282 0.5032 0.0000 34889.0814 -53152.4170 305.6764 -88041.4984 -52966.8648 308.7821 -12357.2386 -185.5687 454722.7162 10.0942 12.2251 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 -9.53766 -13.6192 4.92345 0 0 -596.285 PRESSURE: 217100 -11263.6 -146.434 -400.245 -146.434 -11135.7 190.331 -397.713 198.239 -13628.1 GPRESSURE: 217100 1103.19 -187.598 -164.707 67.4526 884.423 163.496 -244.084 -60.4127 -1212.49 PRESSAVG: 217100 687.87 -145.929 15.8156 -145.929 584.845 97.1118 20.4448 103.216 -1271.22 GPRESSAVG: 217100 686.87 -145.465 21.176 -144.674 591.907 89.7237 21.2687 100.116 -1269.3 ENERGY: 217100 6415.5550 12301.5842 5074.3096 247.2578 -113525.8017 1184.6042 0.0673 0.0000 35207.0525 -53095.3710 308.4623 -88302.4235 -52914.1784 308.5997 -12009.1590 258.3725 454547.4805 0.4998 3.1584 SMD 217200 -9.15099 -13.4349 4.65334 0 0 -502.798 PRESSURE: 217200 -11382.2 -309.724 -501.686 -309.724 -11438.1 348.983 -503.475 357.672 -13415.4 GPRESSURE: 217200 892.23 -269.483 -46.5218 -213.073 889.192 147.451 -157.82 221.735 -1208.25 PRESSAVG: 217200 574.314 -98.0722 94.5541 -98.0722 721.373 191.128 93.6565 201.062 -1326.54 GPRESSAVG: 217200 565.958 -101.442 100.908 -88.8354 714.185 189.615 92.84 201.337 -1319.04 ENERGY: 217200 6482.8341 12415.1496 5038.4420 258.8269 -113722.5756 1266.9060 0.0875 0.0000 35106.5103 -53153.8191 307.5814 -88260.3294 -52965.8276 309.1984 -12078.5580 191.0577 453738.5680 -10.2840 -12.9662 SMD 217300 -9.52457 -13.2621 4.62423 0 0 -493.032 PRESSURE: 217300 -12325.6 -787.373 -103.452 -787.373 -11980.8 66.5424 -94.1883 76.8839 -13399.1 GPRESSURE: 217300 78.7827 -541.189 195.695 -581.462 650.732 25.2705 40.0872 68.4886 -1355.15 PRESSAVG: 217300 465.504 -198.974 24.8707 -198.974 732.168 151.333 29.1171 161.469 -1247.13 GPRESSAVG: 217300 469.338 -208.123 17.7492 -205.13 736.698 158.45 28.0821 148.878 -1263.27 ENERGY: 217300 6373.5570 12326.1839 5063.2138 243.3084 -113349.7603 1000.9667 0.4670 0.0000 35073.0334 -53269.0302 307.2881 -88342.0636 -53079.9042 308.6156 -12568.4755 -208.5460 455043.4795 -16.4870 -19.0770 SMD 217400 -9.98483 -13.2913 4.59875 0 0 -484.53 PRESSURE: 217400 -11586.2 -266.957 375.635 -266.957 -11715.4 266.887 381.67 281.172 -13646.4 GPRESSURE: 217400 557.578 -171.921 570.011 -162.594 842.539 -82.7603 475.147 70.1624 -1304.51 PRESSAVG: 217400 485.888 -147.63 206.404 -147.63 744.97 116.473 216.698 130.223 -1109.57 GPRESSAVG: 217400 490.958 -131.564 203.864 -151.465 744.527 114.77 211.038 135.795 -1110.81 ENERGY: 217400 6382.2609 12323.0306 5081.8206 263.0134 -113951.3754 1474.4590 0.4804 0.0000 35159.3211 -53266.9893 308.0441 -88426.3104 -53088.3025 308.5339 -12316.0248 31.8681 454794.5321 40.4304 41.5576 SMD 217500 -9.84978 -13.8531 4.84849 0 0 -571.636 PRESSURE: 217500 -11931 -199.376 373.681 -199.376 -11811.7 519.946 380.496 535.155 -13327.5 GPRESSURE: 217500 414.962 38.2182 400.665 -36.8817 778.375 412.734 305.944 439.189 -1035.46 PRESSAVG: 217500 558.332 -179.689 119.857 -179.689 699.055 120.72 125.97 132.034 -1167.44 GPRESSAVG: 217500 554.467 -181.267 121.423 -166.451 691.343 115.623 128.846 133.284 -1162.84 ENERGY: 217500 6434.0778 12312.6450 5029.7198 251.1927 -113491.7355 1154.0240 0.7035 0.0000 34994.8435 -53314.5293 306.6031 -88309.3728 -53133.2134 308.4928 -12356.7673 52.6274 456356.4732 29.9824 27.6556 SMD 217600 -10.0725 -13.9992 4.70229 0 0 -521.192 PRESSURE: 217600 -11678.9 -299.088 -182.335 -299.088 -11201.4 -158.98 -168.591 -145.468 -13449.4 GPRESSURE: 217600 617.477 -108.834 -55.968 -119.372 1019.46 -0.909132 -204.219 -25.8457 -1254.45 PRESSAVG: 217600 381.829 -125.286 47.9745 -125.286 665.271 166.186 57.0809 178.561 -1137.41 GPRESSAVG: 217600 382.551 -125.595 41.4966 -130.252 667.785 173.001 66.2549 180.694 -1133.25 ENERGY: 217600 6446.1797 12291.4768 5002.2673 250.1945 -113825.8219 1370.8560 1.0193 0.0000 35128.3387 -53335.4895 307.7727 -88463.8282 -53154.9547 308.9170 -12109.9187 127.4946 455353.6551 -30.1043 -27.6384 SMD 217700 -10.6858 -13.8578 4.51437 0 0 -456.258 PRESSURE: 217700 -11767.4 -59.0401 -1.4252 -59.0401 -11513.6 57.4585 9.02214 62.9289 -13946.8 GPRESSURE: 217700 395.753 -140.599 181.3 -180.073 589.179 -54.5592 80.4745 127.1 -1574.34 PRESSAVG: 217700 434.606 -49.2935 54.0057 -49.2935 780.375 62.9957 64.5576 70.7496 -1169.86 GPRESSAVG: 217700 432.567 -44.1016 54.68 -66.2136 782.161 63.1598 58.8938 71.1758 -1174.43 ENERGY: 217700 6441.6736 12370.7068 5049.1327 234.1862 -113587.8212 1254.9640 0.8109 0.0000 34966.8963 -53269.4508 306.3582 -88236.3471 -53081.8614 308.7349 -12409.2605 -196.4695 456007.9323 15.0395 13.4318 SMD 217800 -10.6481 -14.5047 4.56463 0 0 -474.067 PRESSURE: 217800 -11919.5 79.9504 120.86 79.9504 -10926.5 136.361 127.05 147.722 -13476.6 GPRESSURE: 217800 698.434 261.124 45.9251 -101.018 1050.26 164.074 387.49 145.509 -1028.44 PRESSAVG: 217800 408.576 -108.126 196.246 -108.126 717.638 64.0838 201.684 71.3622 -1117.96 GPRESSAVG: 217800 412.853 -126.395 191.269 -99.1694 713.447 61.8991 200.201 75.4495 -1111.02 ENERGY: 217800 6404.6271 12342.3186 5075.2106 265.2539 -113561.3379 1247.0921 1.1799 0.0000 35044.5543 -53181.1014 307.0386 -88225.6557 -52996.2612 308.0514 -12107.5571 240.0833 455852.6118 2.7505 5.0930 SMD 217900 -10.4827 -14.7326 4.34425 0 0 -397.854 PRESSURE: 217900 -12229.6 -150.585 521.504 -150.585 -11409.3 359.599 532.133 358.161 -12994.7 GPRESSURE: 217900 197.443 -86.3124 566.163 -86.134 482.564 74.632 489.648 100.986 -930.776 PRESSAVG: 217900 426.836 -82.6522 231.241 -82.6522 720.651 219.343 240.929 222.902 -1090.77 GPRESSAVG: 217900 427.471 -72.7814 235.727 -77.6775 722.098 211.613 232.197 228.105 -1094.38 ENERGY: 217900 6387.3559 12199.2740 5070.8494 231.1630 -113262.5514 1155.7234 1.4067 0.0000 35035.7055 -53181.0734 306.9611 -88216.7789 -52991.5195 307.8001 -12211.2001 -83.5897 456569.0999 18.9055 18.3962 SMD 218000 -10.9103 -14.6892 4.47497 0 0 -443.612 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 218000 -12202.9 246.023 313.34 246.023 -11143.7 586.054 323.624 579.629 -12959.8 GPRESSURE: 218000 243.183 137.437 254.619 251.793 602.981 449.923 312.33 431.579 -1055.6 PRESSAVG: 218000 387.995 -19.3027 121.813 -19.3027 669.341 169.118 132.133 166.756 -1048.1 GPRESSAVG: 218000 384.491 -27.9174 121.867 -23.4679 665.347 185.622 144.435 159.404 -1050.12 TIMING: 218000 CPU: 4969.82, 0.0228011/step Wall: 4969.82, 0.0228011/step, 36.6211 hours remaining, 175.324219 MB of memory 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 6351.7125 12222.6390 5065.4263 259.4940 -113733.1182 1300.3689 0.9530 0.0000 35367.5255 -53164.9989 309.8683 -88532.5243 -52976.1700 308.0746 -12102.1212 -69.8107 457134.2579 3.0785 -0.0949 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 -10.2993 -14.425 4.22654 0 0 -357.658 PRESSURE: 218100 -11806.7 -297.058 307.689 -297.058 -11415.9 609.986 321.178 609.845 -13463 GPRESSURE: 218100 698.767 -163.732 358.726 -195.51 615.2 490.305 321.372 437.099 -1378.49 PRESSAVG: 218100 461.47 -117.232 71.7322 -117.232 634.436 95.2865 84.7944 88.2252 -1049.45 GPRESSAVG: 218100 454.614 -100.885 75.2239 -120.148 640.957 84.408 68.1329 97.2753 -1045.62 ENERGY: 218100 6390.2639 12318.8336 5066.3164 249.2257 -113736.1017 1385.4870 2.7203 0.0000 35195.3045 -53127.9504 308.3594 -88323.2549 -52946.9406 309.2978 -12228.5279 -21.5063 456650.5664 15.4844 16.6497 SMD 218200 -10.778 -14.1127 4.31449 0 0 -388.558 PRESSURE: 218200 -11743.3 -201.165 228.093 -201.165 -11365.1 96.2394 235.074 93.1709 -13198.4 GPRESSURE: 218200 449.739 -168.074 158.551 -109.896 583.432 222.281 40.999 203.659 -995.645 PRESSAVG: 218200 423.359 -102.453 190.014 -102.453 591.413 118.003 202.847 116.551 -1049.04 GPRESSAVG: 218200 430.206 -102.644 178.199 -94.8889 589.063 126.034 212.497 96.8186 -1055.65 ENERGY: 218200 6373.7731 12300.6567 5059.6300 244.0518 -113409.8237 1200.5720 2.7298 0.0000 35162.7553 -53065.6551 308.0742 -88228.4104 -52877.2217 309.4832 -12102.2634 12.5086 457007.8790 -11.4223 -12.1255 SMD 218300 -10.8098 -14.2564 4.42761 0 0 -428.201 PRESSURE: 218300 -12059.2 320.54 134.866 320.54 -11161.2 186.569 141.472 181.618 -13159.7 GPRESSURE: 218300 501.34 183.279 -133.482 196.944 934.58 152.493 -144.77 175.417 -1036.17 PRESSAVG: 218300 357.284 -32.6265 112.812 -32.6265 506.732 243.412 119.401 240.096 -980.43 GPRESSAVG: 218300 350.908 -33.3806 124.86 -35.2734 510.679 234.024 123.364 262.865 -972.71 ENERGY: 218300 6394.8369 12304.4455 5099.0938 268.5551 -113643.9554 1283.2067 3.5006 0.0000 35318.6923 -52971.6245 309.4404 -88290.3168 -52789.7439 308.9116 -12126.6870 133.2488 456783.8664 -38.8044 -37.0410 SMD 218400 -10.4261 -13.7284 4.5902 0 0 -485.032 PRESSURE: 218400 -11512.9 -114.098 184.48 -114.098 -11212.7 337.158 195.677 330.388 -12956.7 GPRESSURE: 218400 686.508 -105.363 170.494 -87.7614 638.162 207.354 209.685 234.569 -1057.81 PRESSAVG: 218400 420.845 45.688 88.5366 45.688 592.096 185.963 100.785 179.476 -1094.22 GPRESSAVG: 218400 430.023 35.5498 82.6922 42.8327 591.501 186.996 104.002 163.063 -1094.83 ENERGY: 218400 6446.5557 12206.5924 5079.4224 246.0458 -113721.2470 1351.8647 3.3995 0.0000 35331.2458 -53056.1207 309.5504 -88387.3665 -52876.0398 309.5620 -11894.0882 88.9535 456751.6582 -27.0931 -24.4372 SMD 218500 -10.4299 -13.127 5.03935 0 0 -641.413 PRESSURE: 218500 -12375.7 -4.5695 208.934 -4.5695 -12119.1 36.3366 218.762 25.8378 -13310.7 GPRESSURE: 218500 14.6176 61.7208 283.715 126.272 169.363 68.0291 312.955 114.753 -1245.35 PRESSAVG: 218500 545.492 60.5036 139.522 60.5036 488.24 118.788 149.418 108.616 -936.102 GPRESSAVG: 218500 548.769 52.5897 146.539 70.4924 491.225 115.275 146.512 114.896 -935.654 ENERGY: 218500 6497.3330 12151.6413 5023.5094 254.0704 -113370.8940 1181.6664 2.8649 0.0000 35160.8831 -53098.9256 308.0578 -88259.8086 -52908.2945 309.0205 -12601.8372 -353.7886 457703.9610 32.5436 34.7803 SMD 218600 -10.0131 -13.7534 4.71359 0 0 -528.593 PRESSURE: 218600 -11885.4 -183.431 -24.2754 -183.431 -12375.9 112.39 -23.5282 107.531 -12919.1 GPRESSURE: 218600 598.035 -125.327 212.9 -83.5081 197.179 -40.6303 270.339 -4.69947 -839.327 PRESSAVG: 218600 493.149 77.1932 177.122 77.1932 699.528 74.0953 183.456 67.3353 -1109.15 GPRESSAVG: 218600 489.226 85.3138 171.009 68.1256 697.865 71.8046 178.96 70.8323 -1117.98 ENERGY: 218600 6368.6491 12296.4332 5063.3829 233.8754 -113375.7638 1215.6011 1.5634 0.0000 35240.8238 -52955.4348 308.7582 -88196.2586 -52771.1002 308.5451 -12393.4702 -14.7040 456968.9505 27.8422 23.0383 SMD 218700 -10.1415 -13.3211 4.71281 0 0 -528.671 PRESSURE: 218700 -11948.5 183.463 -189.391 183.463 -11688.2 213.514 -182.828 204.731 -12420.8 GPRESSURE: 218700 446.995 122.018 -21.8545 182.758 593.009 155.537 -81.502 253.634 -765.902 PRESSAVG: 218700 432.056 17.4127 -56.8914 17.4127 606.63 231.427 -52.3244 223.433 -1057.22 GPRESSAVG: 218700 434.813 27.2619 -59.0703 15.7289 596.867 245.863 -49.6034 214.665 -1053.47 ENERGY: 218700 6385.9571 12213.3045 5050.4066 232.9726 -113399.1994 1278.3629 1.4159 0.0000 35178.5896 -53058.1903 308.2129 -88236.7799 -52876.5374 309.5045 -12019.1432 91.3674 456498.7780 -6.1766 -7.2644 SMD 218800 -10.2302 -12.6701 4.62482 0 0 -498.45 PRESSURE: 218800 -11941.9 76.0888 -109.191 76.0888 -12181.7 460.552 -99.3883 445.75 -12946.7 GPRESSURE: 218800 313.882 2.92362 -19.0437 -120.368 239.858 211.538 17.3239 286.713 -1132.87 PRESSAVG: 218800 439.846 7.49989 65.9362 7.49989 623.919 187.522 74.866 177.562 -1004.74 GPRESSAVG: 218800 445.816 -10.4017 57.649 12.1077 627.386 181.929 74.2686 178.988 -1006.4 ENERGY: 218800 6491.9456 12196.9841 5103.9259 263.7119 -113630.4123 1294.2660 2.7324 0.0000 35320.1966 -52956.6498 309.4536 -88276.8463 -52769.0223 309.0584 -12356.7868 -193.0446 456519.0575 19.6762 22.2682 SMD 218900 -10.1264 -13.3189 4.83591 0 0 -572.13 PRESSURE: 218900 -12052.7 -9.46206 103.749 -9.46206 -11690.4 9.3086 113.439 -3.95365 -13466.1 GPRESSURE: 218900 446.35 172.421 -5.01567 -13.4524 604.983 89.8759 22.2859 22.0712 -1456.7 PRESSAVG: 218900 489.315 -1.07928 -7.73685 -1.07928 645.687 171.762 1.45199 157.453 -1199.1 GPRESSAVG: 218900 476.915 18.5293 -0.514681 -6.60634 645.784 173.186 6.1686 152.796 -1193.29 ENERGY: 218900 6438.3418 12253.1799 5036.6142 244.8423 -113604.1077 1315.5231 2.5702 0.0000 35250.4174 -53062.6188 308.8422 -88313.0362 -52877.7125 309.8464 -12403.0705 -135.1228 455745.2211 -21.3675 -23.5309 SMD 219000 -9.97125 -13.9978 4.13377 0 0 -328.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 219000 -11908.6 277.261 237.395 277.261 -11417.4 295.086 246.099 278.089 -13180.1 GPRESSURE: 219000 540.428 31.5641 191.709 116.64 788.058 85.4235 41.9332 95.7195 -938.435 PRESSAVG: 219000 528.779 37.9498 42.8212 37.9498 679.296 92.2533 52.9693 74.4611 -1170.97 GPRESSAVG: 219000 528.634 29.0911 43.474 40.2949 690.376 80.7704 36.2047 75.3512 -1168.55 TIMING: 219000 CPU: 4992.6, 0.0227882/step Wall: 4992.6, 0.0227882/step, 36.5941 hours remaining, 175.324219 MB of memory 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 6432.1873 12109.6424 5023.0825 257.3978 -113485.1748 1218.1047 3.1544 0.0000 35296.7390 -53144.8667 309.2481 -88441.6057 -52961.0509 309.1461 -12168.7053 130.0170 455268.3233 12.3696 16.8209 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 -10.0288 -13.6379 4.09024 0 0 -313.782 PRESSURE: 219100 -12202.5 232.233 59.8508 232.233 -11996.6 582.849 61.0321 565.629 -13639.6 GPRESSURE: 219100 261.956 -79.4158 -78.7895 61.5135 345.316 274.239 104.638 328.385 -1046.89 PRESSAVG: 219100 479.438 32.3815 76.5643 32.3815 660.362 156.928 81.8021 137.101 -1114.07 GPRESSAVG: 219100 485.048 34.384 81.5127 34.7882 651.183 166.038 95.4108 139.125 -1108.46 ENERGY: 219100 6376.7652 12293.0073 5012.0949 250.3412 -113793.0990 1341.8188 3.8979 0.0000 35336.8251 -53178.3486 309.5993 -88515.1737 -52991.1484 308.7041 -12612.8789 -146.5382 456237.7456 8.5762 9.2568 SMD 219200 -9.84214 -13.9084 4.11206 0 0 -321.708 PRESSURE: 219200 -11605.9 163.375 54.2803 163.375 -11626.5 465.095 59.4534 454.875 -13361.2 GPRESSURE: 219200 726.106 -6.31596 37.4617 -47.5839 930.656 297.881 92.1314 342.54 -835.409 PRESSAVG: 219200 496.363 31.274 80.2417 31.274 615.579 88.2085 83.5728 73.998 -1088.89 GPRESSAVG: 219200 493.668 27.3445 84.9377 25.1012 615.595 90.1675 79.1769 83.2362 -1099.84 ENERGY: 219200 6333.6960 12299.2540 4983.3761 266.5112 -113617.4449 1360.4879 4.2046 0.0000 35171.2142 -53198.7009 308.1483 -88369.9151 -53012.8281 308.8700 -12197.8496 273.7840 456223.9388 7.6835 3.1396 SMD 219300 -9.72355 -13.7709 4.59621 0 0 -490.247 PRESSURE: 219300 -11816.2 202.34 21.8879 202.34 -11805.7 51.3532 29.2063 40.6377 -13738.7 GPRESSURE: 219300 179.004 91.118 307.41 27.0193 408.626 -202.598 -14.5982 -32.2008 -1392.98 PRESSAVG: 219300 458.924 143.32 75.1114 143.32 747.758 153.891 81.0246 143.687 -1178.22 GPRESSAVG: 219300 452.368 145.06 80.2751 146.528 742.342 156.101 86.477 137.831 -1179 ENERGY: 219300 6459.0774 12192.4492 5068.0663 273.1989 -113576.3034 1060.7337 5.0360 0.0000 35306.1407 -53211.6012 309.3304 -88517.7418 -53030.9096 309.3440 -12453.5458 -268.4509 455886.3575 9.4884 5.2373 SMD 219400 -9.95428 -12.8332 4.58138 0 0 -485.442 PRESSURE: 219400 -11395.2 -27.9529 313.271 -27.9529 -11434.1 -426.774 320.784 -438.37 -12783 GPRESSURE: 219400 462.107 -280.522 260.152 -216.926 858.691 -7.31185 270.589 -209.264 -750.712 PRESSAVG: 219400 464.713 107.837 91.346 107.837 554.424 40.4074 97.898 27.9561 -1114.64 GPRESSAVG: 219400 462.92 115.37 77.3534 107.63 561.924 43.2101 97.6149 33.7459 -1112.28 ENERGY: 219400 6349.0475 12234.9410 4982.5001 253.7486 -113672.6226 1323.9794 5.1532 0.0000 35275.0380 -53248.2149 309.0579 -88523.2529 -53063.6390 309.2309 -11870.7620 190.0284 455267.4949 -31.8327 -29.1455 SMD 219500 -9.49112 -12.6682 4.66227 0 0 -513.892 PRESSURE: 219500 -11362.4 267.815 30.666 267.815 -11534.1 -296.022 31.1622 -300.226 -13188.8 GPRESSURE: 219500 549.668 215.412 111.3 302.635 636.429 73.2399 133.585 51.9548 -1186.55 PRESSAVG: 219500 498.88 85.7801 84.4901 85.7801 665.505 -27.7733 89.6492 -34.5559 -1116.1 GPRESSAVG: 219500 498.559 71.8641 91.6704 89.5399 653.904 -36.8103 84.8614 -32.491 -1108.59 ENERGY: 219500 6337.2310 12239.4367 4970.0134 247.0524 -113483.0485 1217.8744 4.1417 0.0000 35325.9381 -53141.3607 309.5039 -88467.2988 -52955.6593 309.8256 -12028.4196 -0.1524 455702.2840 16.0960 14.6260 SMD 219600 -9.86105 -13.9363 4.0472 0 0 -300.567 PRESSURE: 219600 -11902.2 -70.2461 162.961 -70.2461 -11455.5 -278.163 166.718 -282.674 -13199 GPRESSURE: 219600 584.873 51.3884 131.025 -76.8522 734.371 -163.429 187.449 -162.809 -976.164 PRESSAVG: 219600 411.445 52.5161 138.557 52.5161 650.202 166.351 141.089 162.827 -1102.44 GPRESSAVG: 219600 429.715 60.3489 140.346 47.4737 655.427 164.036 134.955 169.936 -1110.47 ENERGY: 219600 6364.9712 12309.4217 5052.6436 254.5976 -113918.9972 1602.0563 2.8308 0.0000 35110.8811 -53221.5948 307.6197 -88332.4759 -53032.1395 309.7408 -12185.5458 114.3600 456021.1546 -13.5966 -8.4441 SMD 219700 -10.7562 -13.469 4.37018 0 0 -413.114 PRESSURE: 219700 -11501.8 100.108 220.622 100.108 -11704.6 705.266 229.519 703.974 -13679.3 GPRESSURE: 219700 895.512 231.928 194.685 76.8223 511.9 471.477 258.258 517.503 -1355.63 PRESSAVG: 219700 377.044 -2.28828 169.373 -2.28828 660.332 85.3417 176.074 82.1712 -1060.26 GPRESSAVG: 219700 367.001 -16.8442 157.956 -11.0079 659.474 83.5794 185.973 72.0556 -1055.55 ENERGY: 219700 6437.0722 12203.5593 5023.4260 242.2233 -113756.0392 1381.9878 2.3317 0.0000 35245.4096 -53220.0292 308.7984 -88465.4388 -53028.7289 308.6416 -12295.2496 17.2596 456200.5528 -7.6271 -9.6920 SMD 219800 -10.2872 -13.5157 4.75986 0 0 -548.837 PRESSURE: 219800 -11484.5 -146.853 -95.1475 -146.853 -11440.7 254.995 -88.0107 253.633 -13061.1 GPRESSURE: 219800 786.387 -127.938 172.004 -143.487 783.089 25.6824 109.772 77.7832 -921.084 PRESSAVG: 219800 395.91 -26.5017 70.9639 -26.5017 693.66 105.172 78.2725 104.294 -1062.67 GPRESSAVG: 219800 391.001 -16.8769 72.6654 -11.1651 695.161 116.305 84.7202 89.9467 -1061.48 ENERGY: 219800 6377.5685 12245.0679 4976.6445 247.3661 -113775.1445 1314.0122 1.8168 0.0000 35381.2726 -53231.3960 309.9887 -88612.6686 -53048.5263 308.6863 -11995.4336 216.1306 456223.7622 8.9662 8.2266 SMD 219900 -9.72213 -13.8786 4.09396 0 0 -317.852 PRESSURE: 219900 -11987.1 163.916 -126.732 163.916 -12212.9 180.698 -124.783 175.114 -13690.7 GPRESSURE: 219900 469.834 -132.045 28.2426 -91.6949 -82.6512 92.7847 40.1284 -54.4673 -1527.92 PRESSAVG: 219900 446.434 -71.814 -17.8153 -71.814 500.051 76.1654 -12.9655 72.9241 -1058.48 GPRESSAVG: 219900 454.296 -55.3116 -13.026 -81.8791 505.973 66.4821 -16.3772 81.4868 -1063.65 ENERGY: 219900 6440.3593 12331.3398 5003.0711 249.1935 -113505.0389 1132.5764 1.7910 0.0000 35135.6445 -53211.0632 307.8367 -88346.7077 -53026.7998 309.1935 -12630.1942 -380.2467 456445.6888 -37.3318 -34.4590 SMDTITLE: TS CURRENT_POSITION FORCE SMD 220000 -9.63262 -13.6612 4.28653 0 0 -385.097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 220000 -11083 102.646 -151.262 102.646 -11596.6 72.6686 -145.473 63.8067 -13141.9 GPRESSURE: 220000 1154.63 -139.444 -7.01045 -183.967 653.793 -24.4281 -245.538 -36.2789 -1173.78 PRESSAVG: 220000 679.945 -126.288 61.2442 -126.288 487.172 4.63412 65.8253 -4.03913 -1128.77 GPRESSAVG: 220000 675.354 -131.584 55.9326 -125.381 482.203 9.62062 66.1432 -5.08928 -1128.88 TIMING: 220000 CPU: 5015.42, 0.0228135/step Wall: 5015.42, 0.0228135/step, 36.6284 hours remaining, 175.324219 MB of memory 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 6436.9545 12245.0696 5060.0609 228.9231 -113574.3562 1321.7200 1.6592 0.0000 35099.8768 -53180.0921 307.5233 -88279.9689 -52998.8124 308.6465 -11940.5032 211.5492 455970.2098 12.7808 9.5585 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 -9.64436 -13.3524 4.69496 0 0 -527.33 PRESSURE: 220100 -11509 -67.9229 315.729 -67.9229 -11695.8 33.3623 322.652 29.5178 -13160.9 GPRESSURE: 220100 597.097 25.8911 202.353 -17.6702 467.516 -34.4674 123.245 81.5873 -1089.7 PRESSAVG: 220100 686.418 -56.9966 24.4747 -56.9966 444.859 4.75927 30.0735 -4.51809 -1068.41 GPRESSAVG: 220100 688.303 -61.8991 28.4681 -54.8297 448.313 1.9894 10.6139 2.99276 -1070.15 ENERGY: 220100 6394.2243 12280.5463 4964.1772 258.3115 -113554.6663 1192.6293 1.1784 0.0000 35162.4820 -53301.1173 308.0718 -88463.5993 -53121.5748 308.9407 -12121.9158 -8.3625 455061.2310 20.9552 22.1562 SMD 220200 -9.83915 -13.446 4.6068 0 0 -497.053 PRESSURE: 220200 -11646.6 -82.5792 183.304 -82.5792 -11325.7 86.379 180.525 85.565 -12212 GPRESSURE: 220200 823.604 25.6172 37.4455 -56.2304 885.852 158.056 45.8739 111.379 -277.522 PRESSAVG: 220200 559.729 -128.4 48.7529 -128.4 561.095 -21.1332 51.0609 -24.8052 -1128.18 GPRESSAVG: 220200 564.317 -127.083 47.491 -115.896 555.177 -20.4863 75.9875 -25.7118 -1132.92 ENERGY: 220200 6374.5963 12312.1064 5030.2017 238.3725 -113694.8406 1381.3691 1.0451 0.0000 35075.4427 -53281.7068 307.3092 -88357.1495 -53099.1711 308.5643 -11728.1031 477.3111 455301.0076 -2.4502 -4.4767 LDB: ============= START OF LOAD BALANCING ============== 5028.65 LDB: ============== END OF LOAD BALANCING =============== 5028.65 SMD 220300 -9.64006 -13.6168 4.33886 0 0 -404.318 PRESSURE: 220300 -11911.7 -2.92214 -155.107 -2.92214 -12131.5 93.3757 -154.743 91.4838 -13189 GPRESSURE: 220300 518.424 71.7557 -141.317 22.3955 269.594 -53.4729 -88.6122 25.9166 -1079.97 PRESSAVG: 220300 697.111 -134.27 155.66 -134.27 380.413 5.24466 154.761 3.27558 -1032.36 GPRESSAVG: 220300 697.631 -127.595 162.356 -154.369 391.09 4.54223 148.028 -2.37076 -1026.8 ENERGY: 220300 6416.9937 12192.4781 5050.8687 240.0716 -113494.3054 1138.6337 0.7681 0.0000 35116.0179 -53338.4736 307.6647 -88454.4915 -53157.7069 307.9213 -12410.7448 -97.3163 455889.8477 15.0543 20.6411 LDB: ============= START OF LOAD BALANCING ============== 5030.98 LDB: TIME 5030.98 LOAD: AVG 1.57186 MAX 1.65077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29088 LDB: TIME 5030.98 LOAD: AVG 1.57186 MAX 1.64399 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29088 LDB: ============== END OF LOAD BALANCING =============== 5030.98 SMD 220400 -9.32963 -13.4344 4.47091 0 0 -450.54 PRESSURE: 220400 -12360.5 -35.1963 161.938 -35.1963 -12438.9 32.1351 160.87 26.1601 -14154.7 GPRESSURE: 220400 52.9257 -133.96 176.902 16.3201 -58.8664 -34.9215 299.16 132.54 -1928.68 PRESSAVG: 220400 661.427 -76.9546 42.4481 -76.9546 482.33 -31.1971 42.4513 -34.2365 -1170.25 GPRESSAVG: 220400 656.493 -84.5004 42.4574 -73.5244 474.649 -28.0598 42.3154 -35.8988 -1170.81 ENERGY: 220400 6454.4126 12326.4314 5034.3510 245.2907 -113148.1360 800.9316 1.9620 0.0000 35037.5239 -53247.2329 306.9770 -88284.7568 -53062.1601 308.1587 -12984.7126 -644.8733 455017.0890 -8.8314 -13.2232 SMD 220500 -9.32094 -13.0601 4.77071 0 0 -555.035 PRESSURE: 220500 -12244.5 -4.61921 210.155 -4.61921 -11395.4 -129.628 213.631 -138.891 -12976.8 GPRESSURE: 220500 327.147 -324.913 113.925 -161.745 908.754 -100.821 206.959 -154.351 -836.758 PRESSAVG: 220500 582.17 -164.044 165.803 -164.044 502.642 35.3797 168.107 26.2746 -1076.95 GPRESSAVG: 220500 576.595 -163.358 161.407 -158.993 503.783 35.9058 160.765 27.1068 -1076.61 ENERGY: 220500 6358.7003 12265.5737 5023.8714 252.3854 -112975.4645 884.2893 2.3137 0.0000 34965.8003 -53222.5303 306.3486 -88188.3306 -53036.3376 308.3316 -12205.5448 133.0477 454847.1423 2.6218 1.2573 SMD 220600 -10.0181 -13.3558 4.73908 0 0 -544.394 PRESSURE: 220600 -11813.1 -16.4176 -330.715 -16.4176 -12120.8 165.139 -332.072 151.37 -13748 GPRESSURE: 220600 93.6289 -180.546 -106.707 -224.471 159.583 225.743 -41.0558 165.697 -1721.45 PRESSAVG: 220600 570.015 -45.8238 122.075 -45.8238 612.96 10.9998 121.446 -0.917679 -1147.73 GPRESSAVG: 220600 572.576 -52.1591 130.69 -44.6032 612.08 14.7791 117.206 -8.53581 -1145.09 ENERGY: 220600 6407.1096 12364.8361 5022.8682 256.2177 -113189.5462 795.8915 3.0729 0.0000 35154.9548 -53184.5953 308.0059 -88339.5501 -53007.2571 309.0908 -12560.6582 -489.4132 455297.5965 11.7478 13.1871 SMD 220700 -10.4187 -14.0245 4.59246 0 0 -493.808 PRESSURE: 220700 -11272.6 102.862 325.101 102.862 -12414.8 221.713 329.533 218.352 -13209.6 GPRESSURE: 220700 743.97 -55.7753 333.213 53.554 6.16382 235.355 449.817 360.314 -1040.97 PRESSAVG: 220700 660.624 -116.271 141.399 -116.271 535.601 82.7576 145.388 75.3063 -1102.31 GPRESSAVG: 220700 662.049 -109.192 124.019 -117.032 540.623 72.9279 162.026 85.8905 -1113.32 ENERGY: 220700 6358.7349 12352.2057 5008.2757 236.4390 -113080.3926 930.0347 2.7971 0.0000 35056.8293 -53135.0762 307.1461 -88191.9055 -52952.2152 308.7243 -12298.9869 -96.9453 455514.1356 31.3062 29.7827 SMD 220800 -10.5464 -14.4177 4.11295 0 0 -327.576 PRESSURE: 220800 -11406.8 -79.3984 173.306 -79.3984 -12007.4 39.8582 182.25 34.9112 -13150.3 GPRESSURE: 220800 512.265 -163.266 65.5093 -221.119 207.987 -148.239 -54.2597 18.3124 -899.67 PRESSAVG: 220800 672.503 -91.4059 193.958 -91.4059 526.023 -42.7603 199.9 -45.0252 -1148.48 GPRESSAVG: 220800 678.424 -97.9108 198.544 -84.0294 514.417 -35.4463 186.984 -52.5674 -1136.48 ENERGY: 220800 6426.0942 12365.8854 4972.3745 237.3429 -113189.8244 1034.1179 1.8421 0.0000 34919.8135 -53232.3538 305.9457 -88152.1673 -53053.9914 308.3855 -12188.1663 -59.8058 455743.6481 16.6826 18.7861 SMD 220900 -10.4656 -13.6494 4.36751 0 0 -416.357 PRESSURE: 220900 -11969.5 -537.874 216.335 -537.874 -11358.7 90.3602 221.297 89.3513 -13594.2 GPRESSURE: 220900 376.369 -159.017 209.076 -278.525 712.458 4.89409 153.734 44.8092 -1309.77 PRESSAVG: 220900 607.451 -22.0395 201.158 -22.0395 611.101 37.4049 208.532 32.9692 -1174.72 GPRESSAVG: 220900 607.489 -16.9989 209.709 -24.0269 616.158 38.6271 210.963 38.8349 -1180.88 ENERGY: 220900 6384.7218 12254.4834 4984.4339 250.5557 -113284.6366 1056.0409 0.9596 0.0000 35028.4391 -53325.0022 306.8974 -88353.4412 -53141.8302 307.7158 -12307.4432 -73.6488 455241.2570 14.6113 14.2552 SMD 221000 -10.0807 -13.1084 4.72457 0 0 -540.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 221000 -11365.4 -200.896 68.0326 -200.896 -11602.1 149.48 83.9838 140.497 -13034.5 GPRESSURE: 221000 917.329 -111.506 170.185 -144.722 551.382 -6.49717 -60.4093 60.9227 -748.671 PRESSAVG: 221000 605.738 -52.5669 201.03 -52.5669 536.508 -39.8177 212.551 -42.915 -1156.62 GPRESSAVG: 221000 606.737 -38.6726 191.308 -45.9742 532.396 -41.5336 218.603 -37.7505 -1153.72 TIMING: 221000 CPU: 5038.42, 0.0230015/step Wall: 5038.42, 0.0230015/step, 36.9237 hours remaining, 175.324219 MB of memory 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 6382.7984 12142.0647 4946.8810 237.7949 -113396.3495 1121.5125 3.1670 0.0000 35184.4002 -53377.7307 308.2638 -88562.1310 -53196.3872 308.1840 -12000.6699 240.0134 454041.2996 -4.7906 -4.8608 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 -9.45017 -13.6507 4.27712 0 0 -385.649 PRESSURE: 221100 -12072.3 -237.277 56.3243 -237.277 -11869 342.772 72.8019 340.544 -14050.9 GPRESSURE: 221100 357.564 -259.715 200.507 60.0085 520.869 308.398 112.144 296.192 -1518.79 PRESSAVG: 221100 665.442 -24.4013 171.614 -24.4013 568.02 78.4066 189.06 71.8135 -1242.29 GPRESSAVG: 221100 669.712 -40.5177 173.501 -34.7035 577.718 74.839 192.582 64.9011 -1247.83 ENERGY: 221100 6419.4354 12114.8990 4996.6627 265.1727 -113356.4739 1062.5897 2.9580 0.0000 35048.5544 -53446.2020 307.0736 -88494.7564 -53266.6464 307.1139 -12664.0524 -213.4512 453879.1134 -2.9440 -0.1338 SMD 221200 -9.63979 -13.4695 4.40093 0 0 -429.007 PRESSURE: 221200 -11283.6 -34.8365 367.62 -34.8365 -11305.2 454.416 379.891 445.656 -13577.9 GPRESSURE: 221200 1142.92 -52.1812 115.294 103.732 998.661 569.886 257.589 352.46 -1164.82 PRESSAVG: 221200 546.002 -80.5528 40.0628 -80.5528 721.881 37.3666 56.4234 32.8463 -1318.24 GPRESSAVG: 221200 541.475 -77.3641 38.2192 -83.8163 727.448 41.1782 45.0551 36.9812 -1313.27 ENERGY: 221200 6345.9810 12347.0727 4950.7693 256.3241 -113846.8983 1402.8060 2.4064 0.0000 34990.0596 -53551.4791 306.5611 -88541.5388 -53376.0749 307.1966 -12055.5667 325.5860 454129.3552 -16.7842 -14.7823 SMD 221300 -9.52148 -13.6045 4.11211 0 0 -329.02 PRESSURE: 221300 -12008 -137.85 263.497 -137.85 -11133.4 358.06 270.006 352.51 -13440.6 GPRESSURE: 221300 375.183 -34.9946 1.78478 -10.7116 961.846 221.97 135.558 329.288 -1323.46 PRESSAVG: 221300 625.739 -130.1 101.348 -130.1 697.382 158.954 110.831 154.641 -1262.35 GPRESSAVG: 221300 620.807 -133.858 106.972 -126.695 689.458 159.07 101.695 150.284 -1253.7 ENERGY: 221300 6283.5173 12049.5329 5013.9137 256.5507 -113585.8535 1162.4537 1.8089 0.0000 35358.9022 -53459.1742 309.7927 -88818.0763 -53270.2833 308.6182 -12194.0066 4.5227 455211.8668 20.2580 18.8543 SMD 221400 -9.36072 -13.3179 4.5687 0 0 -487.984 PRESSURE: 221400 -12219.9 -100.089 -68.1277 -100.089 -12524.4 522.541 -59.3465 524.275 -13716.8 GPRESSURE: 221400 -5.34166 -250.413 -87.5961 -324.618 53.6356 263.224 75.0293 590.668 -1767.4 PRESSAVG: 221400 484.108 -60.3189 80.9858 -60.3189 588.587 98.2637 88.4127 95.1186 -1124.64 GPRESSAVG: 221400 481.495 -45.5078 76.2708 -70.2395 587.49 94.6652 113.595 85.6679 -1127.53 ENERGY: 221400 6383.5230 12110.6027 5012.3702 245.7087 -113285.7606 1074.7407 2.1008 0.0000 35022.0656 -53434.6490 306.8416 -88456.7147 -53254.5285 307.8325 -12820.3487 -573.0344 455876.0589 -17.3136 -19.5148 SMD 221500 -9.52019 -13.6226 4.48449 0 0 -459.081 PRESSURE: 221500 -11619.7 189.03 345.336 189.03 -11675.7 221.03 357.288 220.455 -13257.2 GPRESSURE: 221500 624.93 25.5371 350.99 4.37938 809.335 -10.6107 206.558 241.135 -978.388 PRESSAVG: 221500 519.133 -128.837 74.3842 -128.837 732.648 93.3051 85.6525 92.6564 -1221.19 GPRESSAVG: 221500 523.877 -128.375 81.6373 -120.041 729.262 94.2346 77.6305 112.44 -1221.2 ENERGY: 221500 6389.1145 12255.6053 5037.0977 242.7623 -113722.1713 1218.4448 2.3065 0.0000 35134.0203 -53442.8199 307.8224 -88576.8402 -53262.2183 307.5911 -12184.1980 151.9593 455457.0644 10.1963 10.6446 SMD 221600 -9.34545 -13.6115 4.51297 0 0 -469.321 PRESSURE: 221600 -11567.5 98.737 137.685 98.737 -11299.3 -253.594 152.283 -253.338 -13295.8 GPRESSURE: 221600 495.425 -69.3396 96.4061 -79.163 798.572 -165.753 45.6879 76.5163 -961.54 PRESSAVG: 221600 540.917 -50.5006 158.239 -50.5006 786.604 89.433 171.545 91.6968 -1318.93 GPRESSAVG: 221600 533.208 -64.76 148.626 -50.4764 786.196 90.7038 170.758 91.4782 -1319.07 ENERGY: 221600 6264.0804 12297.4637 5022.1423 248.6781 -113531.1622 1212.0965 1.3031 0.0000 35053.3391 -53432.0590 307.1156 -88485.3980 -53242.3940 307.5850 -12054.2271 110.8188 455109.2286 2.8625 0.1126 SMD 221700 -9.5327 -13.5823 4.68772 0 0 -530.376 PRESSURE: 221700 -11590.1 -20.5603 -146.073 -20.5603 -11206.7 62.4725 -132.65 58.5329 -13279.4 GPRESSURE: 221700 743.062 57.8564 1.33875 -93.029 1083.21 188.355 -16.9363 15.8982 -838.667 PRESSAVG: 221700 389.162 -89.4286 115.931 -89.4286 744.01 -0.850014 130.459 -0.530183 -1185.43 GPRESSAVG: 221700 397.234 -87.9545 124.831 -88.499 745.097 -3.10858 123.768 -7.46519 -1189.76 ENERGY: 221700 6447.5912 12126.0042 5048.6601 236.2433 -113886.5088 1414.5219 1.2979 0.0000 35229.1332 -53383.0570 308.6558 -88612.1903 -53192.3001 307.7708 -12025.3964 329.2012 454551.0734 -17.4209 -15.8084 SMD 221800 -9.47222 -13.5126 4.90985 0 0 -607.888 PRESSURE: 221800 -11593.4 83.6132 35.3281 83.6132 -11132.7 74.4974 49.9012 70.3819 -13685.6 GPRESSURE: 221800 559.813 122.633 123.115 12.0105 754.222 11.4593 145.9 106.361 -1185.65 PRESSAVG: 221800 533.578 43.4227 21.7005 43.4227 712.782 20.9139 34.3935 15.9545 -1289.02 GPRESSAVG: 221800 538.292 51.5346 12.5909 31.6339 709.196 15.2708 45.7703 29.6074 -1281.54 ENERGY: 221800 6450.6581 12115.4277 5035.3445 252.6913 -113517.7495 1132.2455 0.9458 0.0000 35286.7648 -53243.6720 309.1607 -88530.4368 -53058.6534 308.8112 -12137.2467 42.7948 454547.6106 -14.2203 -11.3503 SMD 221900 -9.32802 -12.9905 4.46133 0 0 -452.424 PRESSURE: 221900 -11392 35.205 -59.1368 35.205 -11377.4 209.023 -49.279 202.186 -13361.6 GPRESSURE: 221900 803.505 -231.101 -88.0495 52.1977 611.754 185.87 -39.3275 10.9067 -1008.31 PRESSAVG: 221900 594.642 -120.82 102.91 -120.82 759.808 75.8857 114.892 70.166 -1313.3 GPRESSAVG: 221900 594.639 -128.449 101.588 -106.044 757.857 80.5742 109.66 53.433 -1315.42 ENERGY: 221900 6406.0154 12307.5179 4970.7996 225.9888 -113531.5441 1275.9447 0.8652 0.0000 35117.5100 -53226.9025 307.6778 -88344.4125 -53040.4918 308.7876 -12043.6630 135.6496 455124.1991 13.7184 12.3599 SMD 222000 -9.62422 -13.3539 3.9958 0 0 -291.049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 222000 -11769.5 -63.2348 224.666 -63.2348 -11430.6 -338.051 244.074 -345.682 -13896.9 GPRESSURE: 222000 410.353 34.4067 282.329 -75.7803 549.463 -52.8053 208.007 29.4146 -1474.28 PRESSAVG: 222000 541.204 -120.611 108.249 -120.611 775.386 -79.7163 122.014 -87.7898 -1271.54 GPRESSAVG: 222000 534.581 -125.296 113.406 -119.242 782.978 -82.0623 116.984 -82.7999 -1272.65 TIMING: 222000 CPU: 5061.29, 0.0228723/step Wall: 5061.29, 0.0228723/step, 36.71 hours remaining, 175.324219 MB of memory 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 6376.3004 12179.9005 4984.1276 234.1515 -113528.2510 1354.4269 1.4685 0.0000 35138.3277 -53259.5479 307.8602 -88397.8756 -53074.0501 309.3721 -12365.6541 -171.4889 454826.0501 15.0163 14.9691 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 -9.80824 -13.6454 4.2829 0 0 -391.131 PRESSURE: 222100 -11685.7 -82.9578 -108.921 -82.9578 -11205.1 253.75 -97.9659 250.81 -12745.1 GPRESSURE: 222100 704.081 -5.87764 -91.4772 21.1083 875.086 133.993 227.54 221.988 -740.191 PRESSAVG: 222100 487.599 -127.305 96.1823 -127.305 719.651 38.8846 111.917 34.7858 -1218.06 GPRESSAVG: 222100 495.313 -114.305 92.7506 -130.738 724.866 42.9235 118.266 43.9946 -1220.95 ENERGY: 222100 6384.0612 12334.4427 4908.3634 234.8492 -113646.2960 1306.7029 0.5354 0.0000 35128.6920 -53348.6490 307.7758 -88477.3410 -53161.8099 308.6514 -11878.6236 279.6591 454869.9439 -3.6047 -0.2586 SMD 222200 -9.93887 -13.6611 4.35409 0 0 -416.21 PRESSURE: 222200 -11781.3 -574.431 385.864 -574.431 -11921.7 132.564 392.174 127.793 -13838 GPRESSURE: 222200 546.383 -468.561 504.783 -297.67 527.365 133.614 414.063 -10.1553 -1438.42 PRESSAVG: 222200 568.562 -26.3615 10.019 -26.3615 774.375 -21.1754 16.2792 -25.4485 -1304.48 GPRESSAVG: 222200 567.333 -36.2918 13.2498 -18.7718 767.48 -32.7832 11.5565 -37.6897 -1301.64 ENERGY: 222200 6431.6642 12126.7575 4998.0808 243.9235 -113479.7398 1229.5381 0.7105 0.0000 35168.8496 -53280.2157 308.1276 -88449.0653 -53100.7810 308.7370 -12513.6846 -121.5571 454462.2856 12.8188 11.0583 SMD 222300 -9.84354 -13.675 4.3747 0 0 -423.717 PRESSURE: 222300 -11949.2 -173.726 32.1154 -173.726 -11965.5 -116.266 41.8931 -123.977 -13708.2 GPRESSURE: 222300 377.668 20.2041 168.034 -17.509 449.992 152.297 1.99429 30.3895 -1218.7 PRESSAVG: 222300 604.192 -150.953 90.1983 -150.953 702.168 -99.3705 98.7643 -105.46 -1205.05 GPRESSAVG: 222300 604.736 -155.182 92.9779 -151.736 701.899 -86.2696 86.0293 -107.217 -1217.88 ENERGY: 222300 6401.1363 12378.1672 4963.7776 228.2281 -113425.9575 1111.4476 1.4211 0.0000 35134.7714 -53207.0082 307.8290 -88341.7796 -53021.5527 308.7463 -12540.9693 -130.3481 456211.3501 33.7711 29.5863 SMD 222400 -9.67865 -13.5744 4.57115 0 0 -492.309 PRESSURE: 222400 -11187.2 -162.449 187.751 -162.449 -11042.9 -271.19 195.859 -279.289 -13251.3 GPRESSURE: 222400 1061.08 -103.953 93.3579 -191.549 1232.08 -84.265 161.043 -105.062 -953.047 PRESSAVG: 222400 547.32 -135.365 124.172 -135.365 717.951 -133.274 133.767 -140.851 -1221.62 GPRESSAVG: 222400 543.959 -135.525 122.025 -148.471 720.452 -125.185 136.792 -131.068 -1223.24 ENERGY: 222400 6377.8539 12252.5950 4962.7551 245.5147 -113360.0244 1201.7687 1.4351 0.0000 35165.0609 -53153.0410 308.0944 -88318.1019 -52971.4886 308.9893 -11827.1555 446.7058 455308.5406 14.5521 13.7243 SMD 222500 -9.47353 -13.6425 4.46272 0 0 -454.991 PRESSURE: 222500 -12307 61.5971 99.848 61.5971 -11820.2 -196.988 116.526 -202.937 -13787.3 GPRESSURE: 222500 275.074 167.448 -91.272 103.977 595.643 -38.6631 6.58972 -65.8095 -1700.65 PRESSAVG: 222500 388.645 -73.6825 64.6516 -73.6825 746.51 -55.1742 76.511 -60.9055 -1205.91 GPRESSAVG: 222500 394.004 -72.3935 63.2392 -71.5028 739.343 -67.0077 80.6204 -59.5518 -1200.44 ENERGY: 222500 6396.7064 12136.7725 5022.9497 244.2377 -113556.6305 1219.4197 1.6798 0.0000 35280.2258 -53254.6390 309.1034 -88534.8647 -53064.4880 308.8092 -12638.1699 -276.6438 455595.2465 -23.5837 -22.3637 SMD 222600 -9.53365 -13.3269 4.22511 0 0 -372.794 PRESSURE: 222600 -12215.5 14.7388 -131.644 14.7388 -11369.6 -139.886 -123.894 -148.589 -13647.1 GPRESSURE: 222600 322.115 -121.938 -193.571 -99.5921 643.281 -86.3724 -134.317 -75.2806 -1537.15 PRESSAVG: 222600 422.508 -105.876 68.6319 -105.876 888.04 19.2628 80.8621 14.0719 -1274.58 GPRESSAVG: 222600 423.394 -99.4332 63.3289 -94.5823 886.104 18.3844 87.9724 3.91401 -1272.26 ENERGY: 222600 6424.8384 12223.1150 5001.9127 241.0583 -113386.3173 1200.8798 1.2302 0.0000 35007.5463 -53285.7366 306.7143 -88293.2829 -53101.8530 308.6554 -12410.7258 -190.5858 455784.8716 11.9891 12.4111 SMD 222700 -9.1363 -13.4126 4.29744 0 0 -398.268 PRESSURE: 222700 -11634.4 -223.085 -82.7779 -223.085 -11072.7 -346.577 -77.0172 -343.707 -13279.2 GPRESSURE: 222700 438.013 -475.208 -17.262 -398.725 697.292 -259.633 58.7005 -390.142 -1405.3 PRESSAVG: 222700 417.14 -195.212 31.3731 -195.212 637.751 -89.5292 38.1826 -93.079 -1121.4 GPRESSAVG: 222700 409.95 -184.343 35.1447 -194.06 640.747 -88.7237 41.0719 -88.2957 -1122.93 ENERGY: 222700 6343.0186 12222.7111 5005.6852 266.7076 -113264.6695 970.2316 0.9973 0.0000 35181.8999 -53273.4182 308.2419 -88455.3180 -53086.1894 308.4509 -11995.4229 -89.9979 455208.4563 -22.1682 -24.0781 SMD 222800 -9.51162 -13.0513 4.38768 0 0 -429.964 PRESSURE: 222800 -11810 216.143 -6.00274 216.143 -11578.8 -34.6694 6.73563 -30.6547 -14145.5 GPRESSURE: 222800 272.553 174.272 -102.695 91.0614 334.181 -0.491686 26.2731 21.3463 -2149.01 PRESSAVG: 222800 557.54 -24.4149 133.767 -24.4149 669.436 -102.19 142.163 -97.6713 -1191.59 GPRESSAVG: 222800 562.969 -28.8092 131.365 -26.8385 673.359 -96.9844 144.778 -95.7777 -1194.91 ENERGY: 222800 6407.6372 12216.4237 4957.7578 242.8484 -113215.9943 1041.9771 1.3490 0.0000 35132.9412 -53215.0598 307.8130 -88348.0009 -53028.8455 308.5824 -12511.4539 -514.0904 455063.6245 11.7945 13.8067 SMD 222900 -9.81152 -13.4555 4.03012 0 0 -306.096 PRESSURE: 222900 -11727.6 72.4687 321.513 72.4687 -11862.7 -421.361 325.312 -423.092 -13876.9 GPRESSURE: 222900 244.003 -69.5073 124.579 -7.69566 385.096 -311.12 12.3671 -258.105 -1735.97 PRESSAVG: 222900 422.006 -105.863 30.8128 -105.863 811.624 -69.8741 39.9213 -67.7303 -1207.4 GPRESSAVG: 222900 414.373 -110.914 33.3276 -108.564 816.243 -80.7362 32.1976 -62.5359 -1201.92 ENERGY: 222900 6404.5338 12241.5331 5022.3101 242.6936 -113242.2466 841.6695 0.5050 0.0000 35202.1728 -53286.8289 308.4195 -88489.0016 -53101.7590 308.8916 -12489.0577 -368.9551 454445.8194 8.7437 9.5644 SMD 223000 -10.0016 -13.2588 4.34501 0 0 -415.834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 223000 -11686.2 -171.703 249.616 -171.703 -10708.1 3.34212 241.239 1.58656 -13559 GPRESSURE: 223000 336.813 -161.634 230.541 18.0542 1074.1 188.904 134.104 19.4386 -1235.02 PRESSAVG: 223000 440.234 -100.023 185.25 -100.023 738.806 51.6018 182.216 50.9747 -1317.67 GPRESSAVG: 223000 449.72 -107.079 197.4 -98.9075 741.108 58.6058 188.353 51.0359 -1313.48 TIMING: 223000 CPU: 5084.2, 0.0229067/step Wall: 5084.2, 0.0229067/step, 36.7589 hours remaining, 175.324219 MB of memory 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 6349.4616 12163.9333 5047.6992 269.2350 -113257.3229 962.5744 0.9464 0.0000 35201.7628 -53261.7102 308.4160 -88463.4730 -53074.4701 308.6930 -11984.4101 58.6313 454133.1626 -46.2088 -40.8831 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 -10.2488 -13.1828 4.4328 0 0 -446.682 PRESSURE: 223100 -11923.3 -460.198 166.145 -460.198 -11157 -185.627 159.235 -188.333 -13637.4 GPRESSURE: 223100 223.49 -262.875 24.6128 -155.831 843.422 89.0688 66.5106 16.7559 -1205.38 PRESSAVG: 223100 473.56 -50.1655 42.3629 -50.1655 821.852 -75.8864 33.6924 -79.2796 -1295.49 GPRESSAVG: 223100 477.087 -36.0142 32.8482 -45.0072 823.432 -76.4931 36.1254 -84.4646 -1300.06 ENERGY: 223100 6497.4648 12206.6865 5004.2721 253.8903 -113279.6732 1086.1445 0.9074 0.0000 35033.6557 -53196.6520 306.9431 -88230.3076 -53012.8920 308.1253 -12239.2448 -46.1562 454175.6894 -0.0276 0.1523 SMD 223200 -10.4137 -13.4575 4.47515 0 0 -461.739 PRESSURE: 223200 -11850.7 -154.353 -4.14412 -154.353 -11998 -240.045 -8.05908 -228.931 -13762.3 GPRESSURE: 223200 596.362 -194.232 -8.38021 -93.312 585.433 88.0302 64.4379 -4.51403 -1373.61 PRESSAVG: 223200 582.045 -0.959178 126.882 -0.959178 709.111 -21.3117 123.997 -17.0268 -1227.18 GPRESSAVG: 223200 580.182 -7.69285 134.646 -5.2889 709.131 -14.8995 112.539 -11.088 -1227.95 ENERGY: 223200 6368.8350 12194.5493 5031.0422 250.1328 -113515.4185 1299.9267 2.4616 0.0000 35184.1189 -53184.3519 308.2614 -88368.4709 -52996.0635 308.5182 -12537.0273 -63.9382 455114.1266 21.3246 20.4554 SMD 223300 -10.7161 -13.6674 4.33379 0 0 -412.979 PRESSURE: 223300 -12157.2 209.961 443.269 209.961 -11793.8 -213.577 441.046 -207.589 -13431 GPRESSURE: 223300 597.476 35.5995 351.872 5.48941 562.414 -180.404 281.053 -150.556 -1058.73 PRESSAVG: 223300 492.247 -102.856 182.056 -102.856 881.026 -4.48534 178.656 7.24656 -1342.8 GPRESSAVG: 223300 486.019 -104.923 173.358 -105.229 866.429 -16.9469 181.793 0.17972 -1338.28 ENERGY: 223300 6459.2759 12208.0962 5046.2698 273.5023 -113415.5124 1213.0919 0.6985 0.0000 35203.6248 -53010.9529 308.4323 -88214.5777 -52828.4946 308.6261 -12460.6590 33.7215 455946.8060 10.1563 4.7228 SMD 223400 -10.2271 -13.9332 4.28688 0 0 -397.032 PRESSURE: 223400 -12430.4 -394.748 -12.5913 -394.748 -11996.5 -198.481 -12.2953 -192.194 -13723.3 GPRESSURE: 223400 129.278 -337.576 -195.194 -88.8497 208.548 -170.7 -143.625 42.2095 -1533.98 PRESSAVG: 223400 522.024 -115.648 143.563 -115.648 676.868 -38.5255 142.736 -32.3675 -1233.96 GPRESSAVG: 223400 528.611 -124.912 146.373 -115.455 679.943 -38.9992 139.651 -38.6181 -1237.38 ENERGY: 223400 6415.1215 12225.2905 5044.1061 257.9184 -113299.2089 1001.7727 1.1534 0.0000 35360.4225 -52993.4238 309.8060 -88353.8463 -52807.8779 309.1618 -12716.7419 -398.7165 455986.3724 -11.6902 -9.6100 SMD 223500 -10.4129 -13.4398 4.34127 0 0 -416.274 PRESSURE: 223500 -11979.9 -95.7222 94.2997 -95.7222 -11441.9 -163.392 93.1532 -152.728 -13627.9 GPRESSURE: 223500 215.162 -33.1289 166.872 -100.249 232.469 -175.747 -45.4902 101.355 -1321.66 PRESSAVG: 223500 513.596 -41.2042 133.243 -41.2042 641.444 -17.2844 129.566 -10.4566 -1147.8 GPRESSAVG: 223500 510.152 -45.2137 132.152 -44.4035 639.299 -7.67506 138.192 -6.73037 -1144.65 ENERGY: 223500 6502.2720 12159.6076 5012.2526 255.2197 -113207.0618 1042.6470 1.4935 0.0000 35263.5854 -52969.9841 308.9576 -88233.5695 -52787.6222 309.8495 -12349.9230 -291.3435 457004.9816 2.4135 1.6007 SMD 223600 -10.2935 -13.4103 4.2687 0 0 -391.411 PRESSURE: 223600 -11825.4 29.2626 350.63 29.2626 -11490.9 -16.8968 351.717 -8.45291 -13013.9 GPRESSURE: 223600 497.862 -94.5401 350.38 88.9329 672.404 -59.6684 357.581 -64.0122 -871.799 PRESSAVG: 223600 541.545 -24.8122 139.909 -24.8122 620.706 -45.4728 138.463 -37.0142 -1191.23 GPRESSAVG: 223600 536.703 -15.6888 140.942 -18.0862 623.986 -56.1107 140.617 -30.6299 -1194.38 ENERGY: 223600 6429.3801 12317.1611 5031.8023 249.2225 -113432.1022 1234.5947 0.4820 0.0000 35187.3490 -52982.1105 308.2897 -88169.4595 -52796.2430 310.1289 -12110.0493 99.4893 455395.4002 -9.6582 -11.2318 SMD 223700 -9.47888 -13.6005 4.80282 0 0 -577.308 PRESSURE: 223700 -12107.2 280.661 626.375 280.661 -11528.7 -38.2951 628.046 -33.6298 -13598.2 GPRESSURE: 223700 467.67 2.66549 359.806 105.698 745.13 -48.6695 536.67 -137.134 -1438.07 PRESSAVG: 223700 625.631 -5.46733 240.328 -5.46733 703.001 -7.95637 239.462 -1.01216 -1226.35 GPRESSAVG: 223700 627.178 -5.78326 238.741 -13.2158 713.982 1.25855 235.566 -5.37934 -1235.61 ENERGY: 223700 6530.7058 12194.3732 5024.9893 219.6369 -113439.6912 1114.3264 0.8061 0.0000 35429.8906 -52924.9629 310.4147 -88354.8534 -52740.5479 310.0813 -12411.3525 -75.0892 454770.8989 34.0934 35.1837 SMD 223800 -9.32245 -13.0421 4.36653 0 0 -426.089 PRESSURE: 223800 -12152.4 -162.152 584.608 -162.152 -11299.2 32.4695 593.113 31.9513 -13542.7 GPRESSURE: 223800 489.892 -261.51 357.729 -311.629 808.124 -164.815 273.251 -84.1167 -1379.49 PRESSAVG: 223800 591.879 -51.4931 202.859 -51.4931 621.942 -87.4854 207.861 -87.4306 -1205.9 GPRESSAVG: 223800 588.155 -55.348 202.733 -44.4225 613.358 -87.0434 208.782 -78.1741 -1195.41 ENERGY: 223800 6396.0745 12179.3496 5039.1510 253.9320 -113122.9815 959.7851 1.8376 0.0000 35341.7295 -52951.1223 309.6423 -88292.8518 -52766.0645 310.0162 -12331.4225 -27.1568 455577.9000 2.6417 2.0340 SMD 223900 -9.49408 -12.9655 4.63323 0 0 -519.089 PRESSURE: 223900 -11744.8 -357.995 372.441 -357.995 -11105.4 230.579 380.942 232.249 -13107.9 GPRESSURE: 223900 716.157 -311.526 321.744 -326.881 1196.63 118.091 350.739 197.656 -1247.54 PRESSAVG: 223900 502.405 -13.3727 210.057 -13.3727 752.049 2.23355 218.531 2.42283 -1309.64 GPRESSAVG: 223900 503.89 -18.0361 213.214 -6.74105 752.441 5.51292 213.095 -11.1891 -1312.24 ENERGY: 223900 6388.0396 12307.5280 4979.2904 262.1606 -113329.4996 1335.8215 1.8206 0.0000 35214.9201 -52839.9188 308.5312 -88054.8390 -52657.9281 309.1201 -11986.0300 221.7511 455426.6220 -18.3955 -18.6348 SMD 224000 -10.0104 -13.3024 4.37813 0 0 -430.814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 224000 -11986.7 38.3245 578.304 38.3245 -11917.7 -24.2596 584.801 -19.1502 -13055.5 GPRESSURE: 224000 254.947 195.008 450.222 3.48912 398.396 -143.615 337.473 -103.09 -995.409 PRESSAVG: 224000 581.02 12.5196 190.175 12.5196 567.381 -68.3107 197.741 -65.6336 -1141.57 GPRESSAVG: 224000 579.421 24.7138 192.844 3.23152 565.525 -73.4618 198.651 -60.1536 -1141.65 TIMING: 224000 CPU: 5106.98, 0.0227791/step Wall: 5106.98, 0.0227791/step, 36.5478 hours remaining, 175.324219 MB of memory 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 6450.9741 12258.0343 4983.5008 255.5171 -113047.0574 1091.7414 1.3344 0.0000 35241.5892 -52764.3660 308.7649 -88005.9553 -52579.3267 309.8953 -12319.9543 -114.0219 455671.6760 2.2766 1.0992 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 -9.2691 -13.524 4.25306 0 0 -387.714 PRESSURE: 224100 -11964.7 129.523 319.15 129.523 -11487.5 15.6408 323.389 22.1984 -12962.9 GPRESSURE: 224100 480.107 114.773 281.204 182.651 939.207 -146.211 197.167 138.729 -824.172 PRESSAVG: 224100 399.242 -5.2661 137.734 -5.2661 621.308 -71.1572 142.318 -65.9294 -1031.91 GPRESSAVG: 224100 397.033 -7.11037 119.089 -2.22477 618.923 -69.3241 153.263 -67.5666 -1030.69 ENERGY: 224100 6403.4445 12296.7698 5027.6696 255.3265 -113059.5487 1039.9788 2.1658 0.0000 35253.3520 -52780.8416 308.8679 -88034.1936 -52598.2213 309.7987 -12138.3373 198.3807 455677.0536 -3.7877 -4.9121 SMD 224200 -9.66125 -13.5661 4.61875 0 0 -515.099 PRESSURE: 224200 -11673.3 214.392 268.321 214.392 -12063.2 -182.294 275.056 -165.841 -13262.1 GPRESSURE: 224200 272.037 50.0853 235.029 164.8 283.484 -101.103 -37.2559 30.5711 -1235.07 PRESSAVG: 224200 526.185 -29.252 140.838 -29.252 573.383 -112.276 146.126 -100.575 -1118.95 GPRESSAVG: 224200 527.672 -36.4152 153.37 -29.6404 570.216 -116.309 141.496 -98.1761 -1114.67 ENERGY: 224200 6455.2732 12473.2821 4985.5430 226.8985 -113262.4174 1029.3869 2.8460 0.0000 35261.3297 -52827.8581 308.9378 -88089.1878 -52642.0173 310.2247 -12332.8706 -226.5153 455586.6503 -6.4605 -5.5942 LDB: ============= START OF LOAD BALANCING ============== 5120.21 LDB: ============== END OF LOAD BALANCING =============== 5120.21 SMD 224300 -9.98762 -13.7014 4.60974 0 0 -512.318 PRESSURE: 224300 -11367.1 279.071 -32.934 279.071 -11697.1 -145.634 -24.5024 -132.322 -13934 GPRESSURE: 224300 422.028 72.0646 -40.4093 161.102 767.365 -82.1517 -306.942 156.724 -1749.86 PRESSAVG: 224300 642.965 124.711 34.6005 124.711 514.536 26.5558 43.3441 44.4457 -1200.21 GPRESSAVG: 224300 646.749 134.747 46.9236 109.976 521.067 25.9707 29.8812 41.007 -1208.97 ENERGY: 224300 6507.8582 12310.9156 4988.7451 243.4206 -113390.6171 1111.0867 1.4836 0.0000 35417.9396 -52809.1677 310.3100 -88227.1073 -52623.3569 310.9407 -12332.7104 -186.8222 456304.6621 -14.2365 -13.7187 LDB: ============= START OF LOAD BALANCING ============== 5122.51 LDB: TIME 5122.51 LOAD: AVG 1.56812 MAX 1.61151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2884 LDB: TIME 5122.51 LOAD: AVG 1.56812 MAX 1.61151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2884 LDB: ============== END OF LOAD BALANCING =============== 5122.51 SMD 224400 -9.92367 -13.8642 4.50432 0 0 -476.041 PRESSURE: 224400 -10704.3 -92.1385 453.387 -92.1385 -11185.7 -560.517 451.698 -554.907 -12652.7 GPRESSURE: 224400 1178.03 -30.2722 131.101 -62.7361 1156.82 -384.71 255.395 -296.164 -214.859 PRESSAVG: 224400 673.432 -45.4237 143.254 -45.4237 581.193 18.0325 148.924 23.456 -1261.97 GPRESSAVG: 224400 670.124 -45.9198 133.28 -32.8054 582.583 16.4625 159.284 24.6861 -1257.97 ENERGY: 224400 6384.4011 12303.2431 5038.8660 243.9767 -113253.1806 1324.7176 0.7723 0.0000 35139.5306 -52817.6731 307.8707 -87957.2037 -52633.5523 309.8565 -11514.2451 706.6632 455203.6876 -2.4472 -1.7534 SMD 224500 -9.86754 -13.7863 4.08774 0 0 -331.672 PRESSURE: 224500 -12103.5 64.8576 280.476 64.8576 -11693 -51.2813 288.498 -42.1085 -13715.4 GPRESSURE: 224500 90.458 -80.1492 231.251 43.5123 448.674 -5.68737 206.945 27.328 -1296.33 PRESSAVG: 224500 656.671 -89.0269 150.685 -89.0269 491.525 -216.964 151.004 -207.535 -1169.73 GPRESSAVG: 224500 662.799 -82.2145 153.159 -95.4413 483.613 -211.564 152.225 -209.144 -1167.69 ENERGY: 224500 6443.6341 12305.1866 5025.0213 248.5580 -113310.5179 1077.3343 2.6241 0.0000 35331.6781 -52876.4815 309.5542 -88208.1596 -52696.7080 309.7632 -12503.9659 -252.4008 456248.4477 -7.1777 -7.0923 SMD 224600 -9.36451 -13.7206 4.08183 0 0 -329.965 PRESSURE: 224600 -11580.7 176.952 64.6986 176.952 -11614.9 -206.503 68.9638 -190.297 -13215.6 GPRESSURE: 224600 439.109 108.126 -31.1145 287.544 388.455 -91.149 220.988 -140.011 -999.096 PRESSAVG: 224600 631.908 -73.0822 123.854 -73.0822 684.038 -26.6501 130.494 -9.76616 -1311.83 GPRESSAVG: 224600 628.669 -88.5999 117.905 -61.014 680.653 -22.6968 129.57 -13.5489 -1312.17 ENERGY: 224600 6487.6493 12218.5126 5001.6848 230.4051 -113264.2096 1018.8690 2.7264 0.0000 35359.1571 -52945.2053 309.7949 -88304.3624 -52762.8228 310.1894 -12137.0737 -57.1771 456925.0483 1.3723 -0.9490 SMD 224700 -9.71304 -13.6972 4.18347 0 0 -365.623 PRESSURE: 224700 -11385.7 71.9358 157.851 71.9358 -11412 172.878 156.195 177.888 -13247.4 GPRESSURE: 224700 482.915 29.6017 301.637 -26.3383 526.577 30.0179 165.311 41.6501 -1241.28 PRESSAVG: 224700 623.951 -38.862 178.629 -38.862 525.902 -13.4667 179.228 -4.9096 -1230.07 GPRESSAVG: 224700 616.769 -29.0245 177.466 -47.6558 533.619 -32.804 175.425 -0.524148 -1226.09 ENERGY: 224700 6452.6238 12290.5486 5007.2871 245.6157 -113153.3115 906.7745 0.9322 0.0000 35396.0676 -52853.4618 310.1183 -88249.5294 -52667.8638 310.1797 -12015.0644 -77.2619 456130.4870 -26.7397 -25.2326 SMD 224800 -9.89747 -13.8319 4.50655 0 0 -478.208 PRESSURE: 224800 -11488.9 -113.371 43.7377 -113.371 -11896.9 23.3901 52.2977 28.7686 -13393.8 GPRESSURE: 224800 316.836 -136.565 -131.406 -5.91654 353.596 -28.8306 11.256 -84.4563 -1278.82 PRESSAVG: 224800 552.177 -88.2979 121.534 -88.2979 675.973 -24.1285 122.759 -22.6538 -1143.29 GPRESSAVG: 224800 559.591 -88.6133 130.059 -80.6829 682.924 -17.6902 116.365 -23.2533 -1149.44 ENERGY: 224800 6391.5059 12058.1331 5090.5295 234.0302 -113253.5233 1158.7015 1.5296 0.0000 35445.7384 -52873.3550 310.5535 -88319.0934 -52680.2645 309.8937 -12259.8753 -202.7951 455841.7599 28.2853 31.0249 SMD 224900 -9.91804 -13.8097 4.08051 0 0 -330.55 PRESSURE: 224900 -11587.6 -149.961 429.089 -149.961 -11861.7 -406.684 435.009 -399.004 -13388.1 GPRESSURE: 224900 725.44 22.7615 232.073 -158.197 384.88 -320.273 201.394 -304.064 -1281.77 PRESSAVG: 224900 619.015 -139.529 170.841 -139.529 573.955 -54.653 180.436 -46.3864 -1199 GPRESSAVG: 224900 619.789 -130.712 164.452 -142.072 573.214 -56.6466 190.348 -41.7183 -1198.63 ENERGY: 224900 6401.5252 12200.5659 5006.7274 246.8481 -113297.2911 1119.7827 2.0157 0.0000 35492.8923 -52826.9337 310.9666 -88319.8260 -52638.5534 310.1536 -12279.1360 -57.1507 455143.0570 -2.0106 -1.8742 SMD 225000 -9.41268 -13.7601 4.11446 0 0 -342.691 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 225000 -11881.6 -28.6846 -10.9541 -28.6846 -11777.9 -331.265 -4.499 -322.867 -13603.2 GPRESSURE: 225000 736.489 -52.5269 -107.771 -97.9701 615.797 -265.81 -13.068 -159.597 -1260.32 PRESSAVG: 225000 663.664 -88.0564 146.832 -88.0564 673.981 -22.6505 153.13 -14.2732 -1216.6 GPRESSAVG: 225000 668.166 -108.176 146.347 -90.9519 679.076 -13.7794 154.414 -17.2802 -1215.62 TIMING: 225000 CPU: 5129.8, 0.0228247/step Wall: 5129.8, 0.0228247/step, 36.6147 hours remaining, 175.324219 MB of memory 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 6411.1647 12240.0795 5010.1321 252.9043 -113502.4211 1336.5720 1.6092 0.0000 35340.0465 -52909.9128 309.6275 -88249.9593 -52724.2145 310.1727 -12420.9259 30.6556 454688.7189 40.3479 43.8727 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 -10.0298 -13.0571 4.22721 0 0 -382.209 PRESSURE: 225100 -12173.9 -138.444 668.774 -138.444 -11753.3 11.171 678.349 22.2849 -13290.9 GPRESSURE: 225100 339.576 -55.207 510.37 14.5704 494.851 66.8141 462.543 -19.4349 -1426.72 PRESSAVG: 225100 559.312 -113.698 224.017 -113.698 626.611 -130.7 231.93 -120.418 -1188.27 GPRESSAVG: 225100 555.323 -112.504 224.464 -118.186 617.844 -132.448 235.456 -125.859 -1186.46 ENERGY: 225100 6404.3684 12139.8323 5045.5430 242.7018 -113384.3612 1212.3543 1.7508 0.0000 35296.6545 -53041.1561 309.2473 -88337.8106 -52856.5622 309.6158 -12406.0192 -197.4323 455861.1567 -0.7837 -4.4317 SMD 225200 -9.80179 -13.0262 4.23703 0 0 -385.965 PRESSURE: 225200 -11612.1 -181.911 -20.6785 -181.911 -11285.2 -148.304 -13.8999 -129.743 -13167.8 GPRESSURE: 225200 762.221 -65.6011 -94.0739 -12.5541 863.243 -46.9155 1.82973 -1.49345 -1086.3 PRESSAVG: 225200 552.843 -21.9189 148.034 -21.9189 601.726 -11.4512 155.883 3.33787 -1130.49 GPRESSAVG: 225200 551.791 -15.4516 155.89 -20.4219 600.309 -8.79079 142.525 9.56377 -1136.17 ENERGY: 225200 6441.7121 12250.1725 5068.4135 259.6072 -113810.9653 1420.1245 2.4161 0.0000 35402.6122 -52965.9071 310.1757 -88368.5194 -52784.3369 309.7266 -12021.7004 179.7216 455709.8576 8.0275 5.3102 SMD 225300 -9.35189 -13.2379 4.13081 0 0 -349.413 PRESSURE: 225300 -12316.4 73.5485 -39.9701 73.5485 -11582.4 -166.621 -30.6927 -150.244 -13557.3 GPRESSURE: 225300 380.792 -105.942 -124.794 35.7277 408.395 54.2838 67.3587 8.57717 -1307.34 PRESSAVG: 225300 562.178 -4.85667 77.7015 -4.85667 668.46 -78.1438 84.4134 -61.978 -1245.99 GPRESSAVG: 225300 558.779 -1.96375 70.8976 -6.57757 665.099 -83.427 91.6118 -60.6831 -1237.76 ENERGY: 225300 6497.9348 12191.3885 4993.5611 257.7551 -113425.3651 1210.5745 3.0151 0.0000 35293.6449 -52977.4912 309.2210 -88271.1361 -52786.2499 309.9952 -12485.3346 -172.7159 455793.9012 -5.1184 -4.6282 SMD 225400 -9.38464 -13.3047 4.10264 0 0 -339.976 PRESSURE: 225400 -11719.7 -153.09 176.184 -153.09 -11600.8 -250.024 179.274 -227.428 -13577.3 GPRESSURE: 225400 298.843 -103.289 41.4435 -223.738 513.751 -129.163 83.5237 -69.1245 -1460.12 PRESSAVG: 225400 400.562 -123.76 99.4947 -123.76 700.362 -101.669 106.457 -85.727 -995.083 GPRESSAVG: 225400 400.751 -119.513 101.738 -129.182 704.71 -92.4036 105.338 -90.5885 -998.408 ENERGY: 225400 6448.0851 12259.3855 5012.7543 257.1774 -113140.2478 907.7441 1.8997 0.0000 35324.7670 -52928.4347 309.4936 -88253.2017 -52745.5781 310.1015 -12299.2483 -215.8431 457277.8204 35.2801 35.6846 SMD 225500 -9.50415 -13.1236 4.18592 0 0 -369.253 PRESSURE: 225500 -11019.8 -226.373 148.039 -226.373 -11378.9 -401.662 146.86 -384.456 -12795.5 GPRESSURE: 225500 1128.17 8.76624 20.6492 -195.951 680.024 -104.653 110.599 -203.651 -432.829 PRESSAVG: 225500 503.189 -104.513 96.4253 -104.513 510.976 -109.548 98.3502 -88.6492 -1051.06 GPRESSAVG: 225500 499.68 -116.13 98.7389 -90.9899 515.304 -113.277 107.565 -81.1883 -1056.47 ENERGY: 225500 6372.3343 12261.1883 4961.6314 258.7176 -113312.5578 1280.8470 1.8663 0.0000 35264.9271 -52911.0457 308.9694 -88175.9728 -52730.9646 309.4057 -11731.4208 458.4562 456193.6286 -12.2996 -13.8269 SMD 225600 -9.66667 -13.4313 4.49489 0 0 -476.936 PRESSURE: 225600 -11616.4 -145.661 97.5324 -145.661 -11779.4 -146.058 96.2148 -135.19 -13442.1 GPRESSURE: 225600 689.802 -113.132 70.6216 1.23854 430.545 -127.258 150.854 174.489 -1208.44 PRESSAVG: 225600 528.638 19.508 131.593 19.508 558.505 -92.9907 130.067 -79.09 -1084.7 GPRESSAVG: 225600 529.502 28.2261 129.792 11.8508 554.885 -95.1146 125.663 -89.1521 -1077.88 ENERGY: 225600 6431.8289 12194.9221 5050.6246 246.1730 -113737.5021 1498.9192 1.1300 0.0000 35364.9357 -52948.9686 309.8456 -88313.9043 -52763.3526 309.8160 -12279.2835 -29.3631 456898.9328 0.8128 2.1705 SMD 225700 -9.78749 -13.9563 4.75858 0 0 -568.887 PRESSURE: 225700 -11935 -435.356 178.915 -435.356 -11194.4 -236.11 180.394 -228.512 -12810.7 GPRESSURE: 225700 280.86 -240.071 241.78 -138.263 906.056 51.1486 113.179 113.77 -727.412 PRESSAVG: 225700 450.234 -79.4739 30.3683 -79.4739 639.063 14.3721 29.5172 21.4711 -1062.67 GPRESSAVG: 225700 454.346 -77.2836 25.7264 -69.9097 637.104 17.1069 33.6232 27.4283 -1069.22 ENERGY: 225700 6389.0626 12253.0312 5055.2567 246.0016 -113267.1603 1126.9315 1.2434 0.0000 35300.8737 -52894.7597 309.2843 -88195.6333 -52705.0331 309.6758 -11980.0685 153.1683 456902.6710 8.8762 7.4091 SMD 225800 -10.1484 -14.1015 4.50424 0 0 -480.877 PRESSURE: 225800 -11829.4 -494.903 -171.178 -494.903 -11735.3 -260.325 -173.333 -256.046 -12963.1 GPRESSURE: 225800 444.36 -290.203 67.5403 -327.142 506.825 -100.011 -56.6137 -315.175 -1112.81 PRESSAVG: 225800 559.098 -197.665 133.144 -197.665 546.781 -54.9423 132.673 -48.4622 -1118.42 GPRESSAVG: 225800 554.956 -199.979 135.301 -203.282 550.1 -63.6923 124.935 -49.1881 -1118.67 ENERGY: 225800 6466.7829 12254.0730 5058.9458 241.3746 -113292.0925 1086.0781 1.3946 0.0000 35337.4252 -52846.0183 309.6045 -88183.4435 -52653.7331 310.1181 -12175.9298 -53.8735 456609.0954 -4.1806 -4.5374 SMD 225900 -9.8244 -14.1226 4.05771 0 0 -326.103 PRESSURE: 225900 -11807.7 -607.83 137.174 -607.83 -11330 92.5317 137.761 94.0477 -13412.3 GPRESSURE: 225900 354.235 -235.375 23.1895 -433.098 712.176 154.376 198.195 -127.211 -1374.88 PRESSAVG: 225900 489.66 -176.81 40.3266 -176.81 574.229 -132.947 36.8795 -129.437 -1093.75 GPRESSAVG: 225900 487.651 -174.698 41.7958 -187.139 567.013 -135.198 41.4063 -128.088 -1090.05 ENERGY: 225900 6378.5345 12143.1526 5074.2057 235.1972 -113301.9117 1179.3705 0.8258 0.0000 35522.3901 -52768.2354 311.2251 -88290.6255 -52578.8715 309.5926 -12183.3668 -102.8246 457215.5329 -9.9546 -11.7956 SMD 226000 -9.83657 -13.9253 4.4973 0 0 -479.161 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 226000 -10981.5 -777.584 126.307 -777.584 -11722.8 91.0972 129.96 96.0778 -12934.6 GPRESSURE: 226000 771.179 -425.826 111.165 -667.178 433.887 72.8956 5.16065 21.3472 -1136.7 PRESSAVG: 226000 590.5 -280.441 122.401 -280.441 583.144 -35.6773 125.776 -33.5675 -1176.26 GPRESSAVG: 226000 597.363 -285.411 121.851 -274.384 592.933 -28.0816 117.139 -30.8787 -1179.91 TIMING: 226000 CPU: 5152.58, 0.0227794/step Wall: 5152.58, 0.0227794/step, 36.5356 hours remaining, 175.324219 MB of memory 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 6441.8624 12212.8737 5031.1393 245.8949 -113351.1232 1214.9893 0.9649 0.0000 35303.3038 -52900.0949 309.3056 -88203.3987 -52718.1316 309.3335 -11879.6113 22.7871 456544.2276 -0.8706 3.4627 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 -9.74855 -13.7997 4.55362 0 0 -499.073 PRESSURE: 226100 -11003.9 -449.706 150.199 -449.706 -11152.7 198.082 153.931 205.427 -13202.6 GPRESSURE: 226100 1014.48 -282.163 184.264 -147.828 808.896 -204.156 271.112 -116.139 -1081.5 PRESSAVG: 226100 644.177 -237.862 19.714 -237.862 638.628 5.29048 23.1575 14.5834 -1324.44 GPRESSAVG: 226100 645.563 -242.582 13.9596 -242.45 630.856 14.7397 34.5764 14.1034 -1311.33 ENERGY: 226100 6278.2561 12291.3114 5041.3713 249.9366 -113641.9743 1415.4264 1.1293 0.0000 35469.1807 -52895.3624 310.7589 -88364.5431 -52705.1218 309.4614 -11786.4227 247.2925 455600.7168 -13.8789 -11.6354 SMD 226200 -9.53237 -13.9923 4.36266 0 0 -433.082 PRESSURE: 226200 -11742.2 -453.579 360.876 -453.579 -11717.8 5.42291 361.414 18.6426 -13732.4 GPRESSURE: 226200 491.864 -290.065 305.772 -368.173 439.012 -253.586 340.141 -58.4735 -1388.7 PRESSAVG: 226200 641.535 -163.983 127.647 -163.983 680.35 -12.654 130.118 -0.098253 -1344.14 GPRESSAVG: 226200 642.311 -160.984 138.148 -159.349 679.733 -25.2858 116.264 -4.40317 -1344.38 ENERGY: 226200 6462.3707 12138.6184 4985.3778 272.8766 -113325.0088 1139.0345 0.6681 0.0000 35468.4447 -52857.6180 310.7525 -88326.0627 -52668.3606 310.1103 -12397.4373 -152.6066 456809.1275 -7.4180 -7.4460 SMD 226300 -9.97327 -14.0355 4.46536 0 0 -469.108 PRESSURE: 226300 -11622.9 -333.192 483.752 -333.192 -11531.1 -375.367 487.165 -357.055 -13989.5 GPRESSURE: 226300 521.353 -184.414 273.129 -192.157 663.778 -291.319 270.594 -236.991 -1605.22 PRESSAVG: 226300 512.378 -197.305 67.6917 -197.305 687.327 -8.0456 66.1841 7.46789 -1253.96 GPRESSAVG: 226300 513.715 -187.738 66.0135 -179.324 686.008 4.78469 71.5312 6.78115 -1267.01 ENERGY: 226300 6475.3142 12329.7753 5026.7012 244.1430 -113376.1992 1109.6001 1.5162 0.0000 35317.2263 -52871.9228 309.4276 -88189.1491 -52688.2406 309.7981 -12381.1867 -140.0296 456823.8608 -18.0857 -22.4282 SMD 226400 -10.0211 -14.0511 4.70993 0 0 -554.418 PRESSURE: 226400 -12088.3 -439.611 286.054 -439.611 -11711.7 68.2407 296.13 77.7238 -13384 GPRESSURE: 226400 357.149 -372.188 327.51 -76.4007 431.255 -13.7669 371.486 -203.426 -1429.29 PRESSAVG: 226400 469.005 -236.205 100.775 -236.205 595.267 46.7412 106.936 59.1406 -1076.76 GPRESSAVG: 226400 462.492 -242.979 106.761 -247.359 606.321 37.6899 109.252 56.9709 -1072.51 ENERGY: 226400 6512.7887 12225.1878 5036.6346 248.0145 -113378.2869 1091.7763 2.0012 0.0000 35492.9154 -52768.9684 310.9669 -88261.8838 -52579.4501 310.6754 -12394.6593 -213.6293 456846.8793 -4.1635 -1.2340 SMD 226500 -9.75988 -14.2089 4.64032 0 0 -530.582 PRESSURE: 226500 -11542.5 -104.445 468.852 -104.445 -11055.1 -344.895 481.793 -334.926 -13059.5 GPRESSURE: 226500 963.192 6.3011 378.948 -25.5025 1018.52 -237.964 405.673 -235.214 -1253.15 PRESSAVG: 226500 446.875 -53.0912 109.492 -53.0912 621.393 11.512 119.228 21.2553 -1121.96 GPRESSAVG: 226500 450.437 -53.8153 103.715 -55.5655 618.85 2.65171 128.381 19.3287 -1123.9 ENERGY: 226500 6374.4393 12311.4127 5059.8547 237.1115 -113607.5836 1424.0623 1.2404 0.0000 35294.7352 -52904.7277 309.2305 -88199.4629 -52717.0599 310.0102 -11885.7114 242.8534 455333.8325 -17.8977 -18.2053 SMD 226600 -9.53055 -13.9077 4.7192 0 0 -558.333 PRESSURE: 226600 -11639.4 -222.386 212.854 -222.386 -11015.7 -345.848 222.648 -333.681 -13176.9 GPRESSURE: 226600 542.08 35.463 280.696 -94.125 978.046 -318.355 232.887 -246.308 -1134.31 PRESSAVG: 226600 563.312 -190.567 201.316 -190.567 662.967 -42.8633 213.04 -33.499 -1197.37 GPRESSAVG: 226600 559.546 -183.741 210.46 -191.593 657.24 -40.3657 198.399 -19.4699 -1198.7 ENERGY: 226600 6391.8005 12218.8028 5008.8206 256.5359 -113168.0828 1101.1669 0.6709 0.0000 35238.1018 -52952.1834 308.7343 -88190.2852 -52771.7257 310.2940 -11944.0217 128.6062 455149.7049 9.6372 6.0274 SMD 226700 -9.36986 -13.3773 4.26234 0 0 -399.971 PRESSURE: 226700 -12111.6 -173.399 137.292 -173.399 -11574.3 -120.175 149.694 -119.791 -13546.6 GPRESSURE: 226700 535.645 -261.562 152.159 -72.4305 611.941 -57.1249 85.8606 -229.732 -1396.82 PRESSAVG: 226700 623.942 -217.313 1.83311 -217.313 601.83 -107.013 13.1339 -99.517 -1209.36 GPRESSAVG: 226700 622.438 -221.473 -6.00523 -219.487 605.626 -100.864 23.4033 -103.289 -1200.45 ENERGY: 226700 6446.5156 12287.9535 4997.4180 274.9464 -113492.7165 1229.0005 0.6187 0.0000 35277.8401 -52978.4236 309.0825 -88256.2638 -52793.4282 309.4174 -12410.8462 -83.0764 455149.9109 5.4718 9.2058 SMD 226800 -9.7009 -13.8587 4.65225 0 0 -535.768 PRESSURE: 226800 -12011.1 -473.449 163.762 -473.449 -11237.9 71.3569 181.937 72.5457 -13003.7 GPRESSURE: 226800 805.855 -401.331 183.953 -363.79 974.68 -162.675 306.755 -180.363 -1061.83 PRESSAVG: 226800 555.613 -160.231 140.816 -160.231 693.453 -64.4729 157.378 -62.1497 -1274.41 GPRESSAVG: 226800 553.117 -161.164 150.348 -160.427 691.657 -71.4485 150.267 -69.2845 -1277.15 ENERGY: 226800 6455.9372 12136.8559 5057.6242 269.5164 -113876.4999 1350.8625 1.4647 0.0000 35442.1323 -53162.1068 310.5219 -88604.2391 -52971.6999 309.5700 -12084.2387 239.5700 454462.1372 -8.4472 -10.7915 SMD 226900 -9.59805 -13.8979 4.84656 0 0 -603.621 PRESSURE: 226900 -11301.8 -90.6914 128.019 -90.6914 -11308.1 -446.16 148.805 -443.952 -13276 GPRESSURE: 226900 993.027 -11.9686 182.856 -315.554 886.894 -553.931 200.585 -289.827 -1123.41 PRESSAVG: 226900 705.575 -208.457 66.6651 -208.457 730.212 -48.7121 85.6696 -48.0666 -1336.45 GPRESSAVG: 226900 712.705 -209.325 65.1683 -217.793 727.879 -51.4439 93.6181 -55.9786 -1339.88 ENERGY: 226900 6428.4119 12337.7102 5071.1085 266.7885 -113738.5902 1398.7965 1.9782 0.0000 35062.8440 -53170.9523 307.1988 -88233.7963 -52993.4732 309.2615 -11961.9833 252.1703 453434.5414 33.1106 33.5695 SMD 227000 -9.02458 -13.1153 4.26706 0 0 -402.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 227000 -11426.9 -114.772 197.761 -114.772 -11645.7 422.34 207.552 408.04 -13442.4 GPRESSURE: 227000 654.373 -309.433 273.419 -279.802 468.163 422.752 362.654 274.091 -1351.25 PRESSAVG: 227000 710.689 -124.234 122.239 -124.234 632.315 -23.1461 136.775 -30.0637 -1347.51 GPRESSAVG: 227000 708.55 -123.632 108.294 -121.403 639.677 -18.8552 140.263 -24.8392 -1342.53 TIMING: 227000 CPU: 5175.41, 0.0228251/step Wall: 5175.41, 0.0228251/step, 36.6026 hours remaining, 175.324219 MB of memory 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 6326.6930 12227.7271 5041.5370 240.7496 -113351.4032 1247.7489 1.4039 0.0000 35103.5800 -53161.9638 307.5557 -88265.5438 -52971.2909 308.0666 -12171.6338 -76.2364 453845.2896 -1.5007 1.8999 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 -8.50016 -13.0742 4.32799 0 0 -424.165 PRESSURE: 227100 -12109.1 -133.481 -45.5113 -133.481 -11830.7 -242.225 -25.7545 -262.858 -13600.1 GPRESSURE: 227100 175.505 -138.131 -36.2656 -294.827 494.831 -309.247 102.884 -223.577 -1528.03 PRESSAVG: 227100 569.111 -165.789 106.754 -165.789 691.127 -110.929 118.09 -125.757 -1215.91 GPRESSAVG: 227100 573.508 -173.695 107.515 -158.023 692.16 -105.367 116.358 -123.798 -1215.33 ENERGY: 227100 6365.0998 12188.6655 5041.5611 234.3188 -113248.8743 1009.6396 2.6470 0.0000 35217.8762 -53189.0664 308.5571 -88406.9426 -53007.7305 308.6346 -12513.3166 -285.8974 454621.4311 14.7757 16.7808 SMD 227200 -8.98206 -13.4086 4.19494 0 0 -378.291 PRESSURE: 227200 -11550.4 56.5268 233.063 56.5268 -12789.6 -29.1838 249.731 -32.5401 -13489 GPRESSURE: 227200 621.626 82.8342 109.656 -47.2582 -131.065 -82.5952 90.668 -153.469 -1593.87 PRESSAVG: 227200 736.475 -184.061 104.044 -184.061 566.528 -90.2841 120.829 -103.24 -1271.97 GPRESSAVG: 227200 733.878 -178.434 111.437 -180.526 569.017 -83.8137 112.152 -104.967 -1278.78 ENERGY: 227200 6398.6715 12186.3997 5035.5836 248.5172 -113263.7203 1023.9824 1.3274 0.0000 35083.9761 -53285.2625 307.3840 -88369.2386 -53100.9581 308.3608 -12609.6468 -367.7703 454906.2719 10.3427 8.0369 SMD 227300 -9.52727 -13.304 4.65542 0 0 -538.608 PRESSURE: 227300 -11127.8 -305.395 244.238 -305.395 -11561.4 72.3765 261.263 67.532 -12518 GPRESSURE: 227300 1033.04 -175.221 210.034 -276.955 872.96 -0.361582 153.298 117.66 -442.751 PRESSAVG: 227300 661.319 -200.95 110.447 -200.95 421.605 -100.732 126.08 -103.208 -1276.43 GPRESSAVG: 227300 662.173 -196.988 107.066 -196.248 414.881 -107.784 124.28 -99.6918 -1276 ENERGY: 227300 6239.9573 12266.0907 5040.1695 254.0726 -113665.7164 1375.6517 1.9065 0.0000 35127.9064 -53359.9618 307.7689 -88487.8682 -53182.4365 308.3828 -11735.7222 487.7490 453959.7813 -64.5035 -66.3148 SMD 227400 -9.68926 -13.1419 4.35212 0 0 -433.592 PRESSURE: 227400 -11249.4 -240.634 141.197 -240.634 -12202.2 -21.2109 160.827 -26.7226 -13003.3 GPRESSURE: 227400 793.683 -56.0128 1.27565 50.567 477.142 -2.12674 156.616 -101.308 -806.426 PRESSAVG: 227400 771.814 -147.416 157.283 -147.416 413.028 -139.666 177.084 -144.237 -1106.63 GPRESSAVG: 227400 770.085 -143.154 155.043 -155.473 413.125 -139.252 190.151 -150.785 -1108.42 ENERGY: 227400 6343.4244 12232.0830 4984.6312 264.4837 -113533.7815 1148.8263 2.3490 0.0000 35127.9808 -53430.0032 307.7695 -88557.9840 -53251.3394 307.9025 -12151.6364 154.7996 453787.6164 26.0692 24.9306 SMD 227500 -9.73356 -13.2368 4.4167 0 0 -456.372 PRESSURE: 227500 -11710 -424.137 144.736 -424.137 -12311.9 -439.494 165.82 -446.171 -13069.9 GPRESSURE: 227500 527.834 -80.9856 74.9781 -101.254 188.936 -187.867 106.509 -254.441 -985.091 PRESSAVG: 227500 707.917 -95.1233 197.321 -95.1233 478.946 -94.8764 215.533 -100.342 -1107.26 GPRESSAVG: 227500 715.145 -94.5506 199.896 -102.843 474.293 -91.8266 208.958 -92.9373 -1098.46 ENERGY: 227500 6391.8987 12216.3813 5029.4995 243.1689 -113187.5130 872.2730 2.4229 0.0000 34976.9470 -53454.9218 306.4463 -88431.8687 -53273.6339 308.0661 -12363.9302 -89.4403 455026.5112 26.5333 30.3251 SMD 227600 -9.38331 -13.5088 4.67442 0 0 -546.252 PRESSURE: 227600 -11161.3 -128.012 401.741 -128.012 -11905.5 63.7519 424.734 57.3907 -13098.4 GPRESSURE: 227600 919.34 -74.7567 352.063 51.6416 496.217 125.687 312.676 -39.0267 -1060.57 PRESSAVG: 227600 618.407 -135.95 162.776 -135.95 367.521 -77.5892 184.358 -83.8972 -1053.29 GPRESSAVG: 227600 617.134 -148.715 151.219 -128.089 371.384 -94.2327 187.981 -82.6635 -1060.65 ENERGY: 227600 6354.7501 12238.4655 4972.1612 255.9978 -113646.7571 1167.6635 2.7895 0.0000 35200.0587 -53454.8708 308.4010 -88654.9295 -53266.2096 308.1979 -12055.0723 118.3278 454185.2765 -22.4548 -24.0429 SMD 227700 -9.29248 -13.319 4.49646 0 0 -484.777 PRESSURE: 227700 -11695.5 -446.889 496.217 -446.889 -11338.9 -544.064 519.02 -552.484 -13046.9 GPRESSURE: 227700 453.205 -181.252 368.346 -298.006 814.442 -282.707 222.308 -544.234 -1204.38 PRESSAVG: 227700 724.293 -34.256 250.879 -34.256 451.356 -63.5759 276.472 -71.6894 -1126.01 GPRESSAVG: 227700 719.869 -21.2372 257.023 -53.1786 450.554 -51.6556 269.444 -81.8194 -1122.31 ENERGY: 227700 6396.3576 12299.4923 4972.3348 250.9868 -113508.2853 1076.4064 3.2063 0.0000 35059.2846 -53450.2166 307.1676 -88509.5011 -53268.9803 308.6956 -12027.1017 21.0888 454184.1158 16.5460 16.0383 SMD 227800 -9.03045 -13.3863 4.38064 0 0 -444.888 PRESSURE: 227800 -11550.2 -353.541 69.7929 -353.541 -12380.2 -335.31 80.3293 -335.161 -12928.4 GPRESSURE: 227800 564.959 -282.317 155.098 -267.304 37.7843 -172.795 50.0785 -91.0361 -893.343 PRESSAVG: 227800 632.377 -55.6317 90.2462 -55.6317 491.716 -131.66 108.546 -135.285 -1089.58 GPRESSAVG: 227800 631.073 -67.3947 90.8212 -53.1294 496.115 -134.552 117.201 -119.473 -1092.65 ENERGY: 227800 6321.4201 12248.8939 4970.5243 246.0596 -113369.5988 1025.8092 1.5200 0.0000 35218.2524 -53337.1192 308.5604 -88555.3716 -53153.9215 307.7813 -12286.2817 -96.8665 453601.0108 11.5052 11.5139 SMD 227900 -9.05595 -13.5246 4.64087 0 0 -535.637 PRESSURE: 227900 -11974.4 39.4409 -107.123 39.4409 -12391.7 -473.755 -96.1359 -472.093 -12597.9 GPRESSURE: 227900 576.942 -94.6758 -8.36717 -20.1711 46.4469 -240.793 -31.2771 -146.37 -746.775 PRESSAVG: 227900 606.603 -97.0629 207.642 -97.0629 326.399 -191.533 218.11 -190.885 -920.866 GPRESSAVG: 227900 617.691 -100.949 195.156 -78.9331 323.104 -184.73 220.132 -197.09 -919.542 ENERGY: 227900 6239.6377 12247.9270 4942.3455 234.8717 -113539.2169 1169.9935 1.3866 0.0000 35342.3588 -53360.6961 309.6478 -88703.0550 -53175.2545 308.4405 -12321.3162 -41.1289 453599.7822 4.0455 7.0843 SMD 228000 -9.58026 -13.5119 4.45265 0 0 -470.598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 228000 -11760.5 466.027 197.557 466.027 -12329.2 -324.871 211.013 -324.97 -13231.7 GPRESSURE: 228000 641.726 94.5569 149.456 112.477 129.09 -82.1738 125.664 -232.053 -1082.66 PRESSAVG: 228000 624.535 -69.5873 197.218 -69.5873 356.005 -162.39 208.764 -161.777 -954.966 GPRESSAVG: 228000 620.836 -70.1087 212.083 -82.8186 354.233 -175.568 200.553 -153.879 -956.12 TIMING: 228000 CPU: 5198.26, 0.0228504/step Wall: 5198.26, 0.0228504/step, 36.6368 hours remaining, 175.324219 MB of memory 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 6326.6911 12198.5046 4967.3760 241.1352 -113152.8902 846.6863 2.2678 0.0000 35259.8453 -53310.3840 308.9248 -88570.2292 -53124.2774 308.9793 -12440.4831 -103.9469 454553.2054 8.5246 6.3162 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 -9.3239 -13.8689 4.46724 0 0 -476.015 PRESSURE: 228100 -11460.5 149.103 8.16108 149.103 -11698.9 155.378 17.5227 148.433 -12771.3 GPRESSURE: 228100 929.138 -117.058 104.935 -9.2021 729.164 185.378 225.252 106.193 -753.511 PRESSAVG: 228100 596.762 34.7706 40.4019 34.7706 393.781 -146.092 51.2725 -148.779 -944.443 GPRESSAVG: 228100 595.595 50.3739 30.8854 39.0673 397.374 -132.919 56.5033 -159.912 -943.992 ENERGY: 228100 6292.6482 12266.7605 4950.0346 246.3052 -113419.7851 1203.3095 0.8438 0.0000 35125.5792 -53334.3041 307.7485 -88459.8833 -53154.2945 307.9114 -11976.8929 301.5974 454113.6492 15.3666 16.3256 SMD 228200 -9.3775 -13.7619 4.67294 0 0 -547.821 PRESSURE: 228200 -12055.8 254.719 121.047 254.719 -12665.5 77.2874 141.711 73.9342 -13751.5 GPRESSURE: 228200 292.372 84.4685 -0.342505 90.8383 -248.324 273.89 128.879 72.5112 -1555.97 PRESSAVG: 228200 598.289 86.4963 85.7013 86.4963 532.476 -43.4033 100.04 -50.0088 -1083.21 GPRESSAVG: 228200 590.214 80.4018 99.2054 89.3824 529.56 -46.5597 97.0443 -46.7188 -1078.57 ENERGY: 228200 6356.3987 12250.3648 5041.8166 252.3622 -113625.9451 971.0285 2.7711 0.0000 35359.2746 -53391.9285 309.7960 -88751.2031 -53204.4296 308.6665 -12824.2902 -503.9750 453839.2904 15.8526 13.7355 LDB: ============= START OF LOAD BALANCING ============== 5211.48 LDB: ============== END OF LOAD BALANCING =============== 5211.48 SMD 228300 -9.27274 -13.7824 4.46489 0 0 -475.894 PRESSURE: 228300 -11305.5 158.935 238.184 158.935 -11445.3 -429.674 253.606 -427.232 -13725.5 GPRESSURE: 228300 710.625 -179.694 222.273 100.308 795.468 -168.575 227.701 -108.46 -1454.59 PRESSAVG: 228300 696.113 64.3474 182.092 64.3474 453.055 -58.0764 199.882 -59.3022 -1170.05 GPRESSAVG: 228300 691.114 66.5052 183.68 51.5323 451.9 -60.7363 197.907 -62.7861 -1167.04 ENERGY: 228300 6350.8323 12224.6433 5025.2958 247.5853 -113301.7013 939.0606 2.2305 0.0000 35227.9952 -53284.0582 308.6458 -88512.0534 -53102.7679 308.5770 -12158.7946 17.1685 454678.3685 -6.9597 -8.0088 LDB: ============= START OF LOAD BALANCING ============== 5213.76 LDB: TIME 5213.76 LOAD: AVG 1.55805 MAX 1.62699 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27846 LDB: TIME 5213.76 LOAD: AVG 1.55805 MAX 1.62699 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27846 LDB: ============== END OF LOAD BALANCING =============== 5213.76 SMD 228400 -9.46048 -13.5143 4.52548 0 0 -497.289 PRESSURE: 228400 -11166.5 112.693 199.522 112.693 -12365.4 324.705 208.887 344.669 -13230.2 GPRESSURE: 228400 696.214 34.4659 147.098 136.538 -103.978 211.485 168.852 249.25 -1297.57 PRESSAVG: 228400 720 67.3748 250.173 67.3748 405.452 -127.429 261.433 -114.484 -1147.36 GPRESSAVG: 228400 724.154 55.5055 250.015 83.9913 410.565 -121.445 257.007 -118.005 -1145.98 ENERGY: 228400 6347.4183 12303.1557 5047.2083 257.0292 -113445.9492 922.4184 2.6810 0.0000 35202.2174 -53363.8210 308.4199 -88566.0383 -53180.1859 308.5589 -12253.9928 -235.1117 454669.6593 -7.3040 -3.7528 SMD 228500 -9.93555 -13.7823 4.47232 0 0 -479.168 PRESSURE: 228500 -11310.1 88.0442 -42.2916 88.0442 -11748.8 36.8251 -27.9106 64.8166 -13591 GPRESSURE: 228500 675.546 77.8835 -15.4193 40.252 426.346 6.48865 33.6541 -113.861 -1232.5 PRESSAVG: 228500 677.37 93.8166 115.619 93.8166 447.764 -80.7155 126.34 -56.1004 -1163.24 GPRESSAVG: 228500 687.391 100.368 112.193 94.181 448.168 -83.1421 134.928 -53.7732 -1167.25 ENERGY: 228500 6347.9678 12253.7512 4999.0373 238.6760 -112991.7089 864.7261 4.4174 0.0000 34923.0182 -53360.1149 305.9738 -88283.1331 -53172.7232 307.6586 -12216.6042 -43.5355 454754.4314 -12.7027 -10.5652 SMD 228600 -10.1449 -14.2926 4.15623 0 0 -369.707 PRESSURE: 228600 -11422.7 168.996 263.527 168.996 -12217.8 -159.204 278.775 -146.202 -13540.6 GPRESSURE: 228600 724.158 257.555 273.742 -41.2871 213.948 -146.279 314.291 -221.152 -1092.83 PRESSAVG: 228600 756.297 10.8941 163.468 10.8941 443.188 -35.2864 177.946 -14.6463 -1081.97 GPRESSAVG: 228600 752.191 8.3366 166.926 2.32652 443.279 -27.7853 184.045 -22.5338 -1083.22 ENERGY: 228600 6349.9358 12270.7263 5013.6552 240.7084 -113260.4358 1016.8144 2.0944 0.0000 35044.8439 -53321.6574 307.0411 -88366.5013 -53134.0056 307.4229 -12393.7080 -51.5759 455493.3456 39.1723 37.4173 SMD 228700 -9.84424 -13.8042 4.5448 0 0 -505.044 PRESSURE: 228700 -11221.7 304.264 160.061 304.264 -11951.2 -126.684 171.634 -125.204 -13696 GPRESSURE: 228700 828.836 155.3 176.708 147.697 824.339 -66.2596 168.741 -64.7717 -1056.02 PRESSAVG: 228700 633.326 73.9505 149.404 73.9505 520.345 -180.052 160.66 -169.088 -1160.74 GPRESSAVG: 228700 628.802 73.3919 138.135 73.6775 511.251 -181.431 159.305 -153.731 -1150.12 ENERGY: 228700 6327.4587 12346.5518 4998.4208 252.4003 -113640.3682 1304.0453 1.5537 0.0000 35038.5164 -53371.4212 306.9857 -88409.9376 -53186.6969 308.4140 -12289.6459 199.0522 454427.6880 -2.3577 -3.3548 SMD 228800 -9.56277 -13.4195 4.01584 0 0 -321.633 PRESSURE: 228800 -11677.6 52.9056 -236.745 52.9056 -11915.7 -122.849 -225.18 -116.239 -13138.5 GPRESSURE: 228800 524.036 41.1829 -145.174 -67.2246 866.949 -94.8964 -72.5359 -168.158 -754.419 PRESSAVG: 228800 519.195 18.6318 67.6693 18.6318 547.021 -108.161 78.7178 -102.573 -1035.49 GPRESSAVG: 228800 525.831 27.5949 76.0188 24.416 561.079 -115.43 75.2269 -105.317 -1051.85 ENERGY: 228800 6318.7224 12350.2512 5037.4849 232.9520 -113526.6118 1186.5626 1.9616 0.0000 35081.7421 -53316.9348 307.3644 -88398.6769 -53127.6134 308.4506 -12243.9273 212.1887 454703.9665 10.2405 11.6852 SMD 228900 -10.0366 -13.9225 4.51229 0 0 -494.445 PRESSURE: 228900 -11385.4 -47.0118 36.5966 -47.0118 -11550.3 -185.091 41.9598 -185.067 -13649.2 GPRESSURE: 228900 617.525 -27.0709 158.754 -120.606 712.905 84.679 117.718 -40.9994 -1105.16 PRESSAVG: 228900 600.595 -17.1038 99.3436 -17.1038 547.44 -97.2319 107.256 -95.0927 -1082.33 GPRESSAVG: 228900 591.686 -24.4024 99.5492 -21.4047 535.579 -84.9354 112.092 -108.435 -1080.28 ENERGY: 228900 6305.0421 12371.8667 5042.8940 256.7052 -113760.1207 1240.3117 1.0582 0.0000 35276.5135 -53265.7293 309.0709 -88542.2428 -53079.9830 309.5978 -12194.9411 75.0890 454721.5277 21.9028 15.6629 SMD 229000 -10.095 -14.2399 4.71386 0 0 -564.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 229000 -11175.5 323.427 179.319 323.427 -11796.8 -183.365 187.953 -184.907 -13088.8 GPRESSURE: 229000 718.93 64.1747 186.629 193.229 642.743 -190.744 430.459 -213.264 -857.922 PRESSAVG: 229000 598.619 -29.9781 117.316 -29.9781 403.829 -13.1092 124.559 -14.9171 -1057.49 GPRESSAVG: 229000 605.746 -33.6671 126.787 -24.8606 404.643 -24.8451 111.051 -11.9632 -1068.99 TIMING: 229000 CPU: 5221.05, 0.0227937/step Wall: 5221.05, 0.0227937/step, 36.5396 hours remaining, 175.324219 MB of memory 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 6380.4512 12241.8193 5022.9269 253.9255 -113197.1184 1074.3960 2.8798 0.0000 34916.0602 -53304.6596 305.9128 -88220.7198 -53122.9893 308.5506 -12020.3759 167.9167 454945.4042 -18.3459 -19.5343 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 -9.97364 -14.4058 4.31084 0 0 -425.154 PRESSURE: 229100 -11447.3 112.136 -35.8134 112.136 -12331.8 -93.5179 -29.1701 -98.17 -12905.2 GPRESSURE: 229100 465.02 131.896 114.805 202.763 313.031 -70.4236 56.338 13.8884 -941.724 PRESSAVG: 229100 564.964 -15.362 191.302 -15.362 535.198 -55.6367 197.898 -55.9645 -1079.18 GPRESSAVG: 229100 567.839 -0.087039 191.63 -11.7943 541.933 -48.779 200.039 -58.1571 -1076.18 ENERGY: 229100 6371.9714 12329.2245 4977.0223 238.1427 -113708.3583 1291.1647 1.6163 0.0000 35183.0049 -53316.2114 308.2516 -88499.2163 -53135.4022 308.0911 -12228.1053 -54.5580 454598.2431 6.9954 11.1972 SMD 229200 -10.3125 -13.8655 4.20891 0 0 -390.094 PRESSURE: 229200 -11772.7 -97.4487 -264.868 -97.4487 -12011 -353.125 -255.564 -348.535 -13091.2 GPRESSURE: 229200 292.077 -169.374 -9.53604 -110.748 334.16 -255.559 -206.918 -417.825 -917.24 PRESSAVG: 229200 595.281 9.00073 73.0578 9.00073 387.528 -46.7964 81.4426 -50.4086 -1041.98 GPRESSAVG: 229200 589.392 1.09305 66.5125 4.82642 387.064 -62.167 73.9697 -46.1182 -1031.98 ENERGY: 229200 6293.8407 12174.2329 5016.7096 248.3840 -113228.4889 880.5875 1.8737 0.0000 35418.5359 -53194.3245 310.3152 -88612.8604 -53007.6452 308.7334 -12291.6355 -97.0008 454779.3224 -19.7241 -18.5083 SMD 229300 -9.93562 -13.6989 4.56803 0 0 -515.197 PRESSURE: 229300 -11405.7 -30.0996 353.199 -30.0996 -11414.7 -399.194 370.442 -404.858 -13674 GPRESSURE: 229300 699.737 -139.147 336.043 -82.7369 654.101 -180.338 267.558 -270.983 -1525.03 PRESSAVG: 229300 526.666 18.4655 257.785 18.4655 572.156 -125.776 272.104 -124.419 -1071.51 GPRESSAVG: 229300 524.351 12.1806 254.398 9.74894 567.036 -116.899 277.116 -126.474 -1074.5 ENERGY: 229300 6390.3717 12096.1681 4984.8896 243.1130 -113351.2342 1091.1800 2.5422 0.0000 35418.3130 -53124.6567 310.3132 -88542.9697 -52939.8612 309.6243 -12164.7756 -57.0630 454776.0998 9.1033 5.6305 SMD 229400 -9.69968 -13.6588 4.42102 0 0 -464.475 PRESSURE: 229400 -11269.4 196.941 108.557 196.941 -11213.3 -143.698 118.022 -143.432 -13071.6 GPRESSURE: 229400 773.756 -75.496 106.35 65.0481 691.773 -19.9762 191.534 -263.549 -1169.6 PRESSAVG: 229400 663.193 -18.5079 151.878 -18.5079 589.335 -109.404 164.727 -110.735 -1280.45 GPRESSAVG: 229400 660.836 -17.3281 147.658 -3.49619 587.208 -112.843 165.305 -105.87 -1274.78 ENERGY: 229400 6373.6822 12347.9329 5052.4026 236.1910 -113392.0093 1118.6737 0.8510 0.0000 35190.3136 -53071.9623 308.3156 -88262.2759 -52893.9728 309.5586 -11851.4190 98.6427 455285.7971 -9.3082 -8.9132 SMD 229500 -9.42117 -13.3311 4.35793 0 0 -442.903 PRESSURE: 229500 -11348.8 -93.2159 547.91 -93.2159 -11831.8 -95.4286 559.979 -100.492 -13733.6 GPRESSURE: 229500 531.713 -177.832 445.873 -91.4648 272.044 -100.717 299.881 -113.313 -1489.92 PRESSAVG: 229500 677.141 -32.8195 46.8587 -32.8195 529.961 -78.0075 57.7126 -85.919 -1245.29 GPRESSAVG: 229500 678.668 -27.9331 56.0085 -39.5335 545.462 -81.2539 62.5026 -83.5622 -1249.77 ENERGY: 229500 6399.7720 12225.3091 5051.5844 232.0566 -113369.6407 979.7411 1.3014 0.0000 35352.2028 -53127.6733 309.7340 -88479.8761 -52934.0433 309.9224 -12304.7145 -228.7216 455038.0740 -12.7282 -8.5459 SMD 229600 -9.04289 -13.3311 4.27212 0 0 -413.443 PRESSURE: 229600 -11445.3 -100.649 81.101 -100.649 -11463.9 50.5683 90.3716 45.7495 -13088.9 GPRESSURE: 229600 937.505 -257.565 4.32298 -215.846 784.566 45.2304 -74.9838 98.7819 -926.912 PRESSAVG: 229600 631.559 -61.2235 115.851 -61.2235 568.226 -96.322 126.096 -102.921 -1208.9 GPRESSAVG: 229600 639.193 -52.7509 103.767 -58.4438 556.85 -88.9682 121.991 -111.933 -1208.93 ENERGY: 229600 6327.3000 12276.5737 5017.2079 252.8279 -113654.9944 1182.7576 1.4878 0.0000 35337.1036 -53259.7357 309.6017 -88596.8393 -53071.8716 310.1019 -11999.3852 265.0529 453903.1715 -3.0384 -4.2970 SMD 229700 -8.87196 -13.1161 4.21991 0 0 -395.651 PRESSURE: 229700 -11965.1 284.549 247.371 284.549 -12446 -300.631 264.075 -303.694 -13607.6 GPRESSURE: 229700 492.65 112.336 381.509 -88.352 80.0222 -110.52 112.246 -119.103 -1518.31 PRESSAVG: 229700 655.15 -5.68534 111.414 -5.68534 444.035 75.94 123.769 73.2813 -1151.08 GPRESSAVG: 229700 656.823 -20.0282 120.722 -6.98997 454.394 73.6669 132.551 82.1888 -1158.39 ENERGY: 229700 6365.9798 12354.6978 5059.4783 248.2749 -113317.6771 1005.8675 3.7476 0.0000 35011.6034 -53268.0279 306.7499 -88279.6313 -53080.8092 308.5512 -12672.8993 -315.2133 454891.7946 -17.2982 -15.7252 SMD 229800 -9.0991 -13.0389 4.46562 0 0 -481.358 PRESSURE: 229800 -11796.8 143.283 -0.368547 143.283 -12600.2 -240.339 21.3474 -239.949 -13520.2 GPRESSURE: 229800 604.222 -102.514 134.617 1.14032 226.109 -176.747 90.0855 -167.754 -1102.67 PRESSAVG: 229800 701.03 -61.6701 117.521 -61.6701 394.846 23.4768 138.121 21.502 -1056.47 GPRESSAVG: 229800 701.555 -62.2637 115.731 -66.3916 387.661 19.8835 138.325 11.4127 -1048.22 ENERGY: 229800 6404.5790 12412.9199 5036.1197 246.1278 -113791.9472 1315.5159 3.7375 0.0000 35121.1828 -53251.7647 307.7100 -88372.9475 -53070.6400 308.9386 -12639.0747 -90.7800 454133.7657 13.1358 13.6640 SMD 229900 -9.28034 -13.2399 4.07909 0 0 -347.426 PRESSURE: 229900 -11277.8 160.08 -230.609 160.08 -12148.5 180.6 -213.696 188.914 -13571.4 GPRESSURE: 229900 969.266 25.8593 -143.377 256.326 574.132 58.478 174.994 -9.76165 -1313.56 PRESSAVG: 229900 706.54 -40.5744 29.5322 -40.5744 478.994 31.3451 49.0454 35.7604 -1162.07 GPRESSAVG: 229900 698.621 -43.3175 27.3065 -31.2418 479.836 29.1349 42.3576 41.5973 -1156.75 ENERGY: 229900 6415.7385 12331.6979 5052.9919 267.3785 -113313.6641 1086.9866 3.2225 0.0000 34994.4668 -53161.1815 306.5998 -88155.6482 -52977.0394 308.7234 -12332.5792 76.6118 454634.5334 7.8203 7.2357 SMDTITLE: TS CURRENT_POSITION FORCE SMD 230000 -9.06362 -13.315 3.86832 0 0 -274.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 230000 -11234 -164.976 -378.1 -164.976 -11816.8 406.072 -364.215 414.398 -12908.3 GPRESSURE: 230000 946.809 -37.0748 72.9885 -182.304 539.154 239.344 46.7417 155.096 -986.738 PRESSAVG: 230000 638.287 9.03135 16.9988 9.03135 476.256 -24.9804 32.2054 -17.4144 -1179.7 GPRESSAVG: 230000 643.319 19.3111 14.9347 6.3861 471.213 -27.2098 31.3227 -22.7511 -1185.39 TIMING: 230000 CPU: 5243.88, 0.0228252/step Wall: 5243.88, 0.0228252/step, 36.5838 hours remaining, 175.324219 MB of memory 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 6357.6149 12174.8476 5021.7776 270.1609 -113447.0639 1254.3039 2.7017 0.0000 35199.2952 -53166.3620 308.3943 -88365.6571 -52984.0449 308.8823 -11986.3693 166.4080 455017.3870 -21.7183 -23.6186 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 -9.33669 -13.5824 4.53479 0 0 -506.429 PRESSURE: 230100 -11677.8 5.9137 -147.666 5.9137 -12178.1 422.402 -133.361 434.271 -13146.5 GPRESSURE: 230100 607.829 -150.634 225.383 195.34 475.849 254.858 39.6564 307.625 -1057.99 PRESSAVG: 230100 708.289 -100.662 46.7655 -100.662 491.753 40.1178 60.2508 53.4686 -1004.32 GPRESSAVG: 230100 706.854 -100.993 60.4804 -102.876 490.823 41.733 58.4939 58.3324 -1001.79 ENERGY: 230100 6261.8593 12319.9134 5046.1668 257.0462 -113625.3124 1250.0296 2.3753 0.0000 35296.9351 -53190.9867 309.2498 -88487.9218 -53004.3695 308.8978 -12334.1180 8.5638 455159.4350 65.2422 65.2969 SMD 230200 -10.2202 -14.2229 4.4336 0 0 -471.622 PRESSURE: 230200 -11264.1 -639.346 569.743 -639.346 -11700.5 566.778 584.158 584.132 -12958.6 GPRESSURE: 230200 667.548 -424.96 337.023 -462.098 565.076 226.35 358.538 397.989 -1053.78 PRESSAVG: 230200 628.385 -70.8477 193.697 -70.8477 528.964 34.9046 210.345 50.0175 -1142.34 GPRESSAVG: 230200 629.663 -73.4899 183.042 -72.8863 527.98 37.4355 202.523 50.7009 -1146.96 ENERGY: 230200 6254.7890 12231.8432 5030.0720 240.4028 -113455.5060 1217.6508 4.1955 0.0000 35259.9681 -53216.5845 308.9259 -88476.5526 -53033.2894 308.7800 -11974.4153 59.6144 455602.2025 5.0037 3.5612 SMD 230300 -10.1121 -14.0159 4.64575 0 0 -545.671 PRESSURE: 230300 -11412.1 -472.144 305.866 -472.144 -11426.4 -217.991 322.773 -212.045 -12585.7 GPRESSURE: 230300 903.497 -262.411 135.657 -186.964 638.957 -127.708 253.832 -128.076 -507.987 PRESSAVG: 230300 592.186 -99.665 199.059 -99.665 562.968 33.9479 213.412 44.5298 -1122.89 GPRESSAVG: 230300 587.244 -104.493 198.616 -94.6049 567.83 32.5659 219.568 52.1218 -1126.56 ENERGY: 230300 6399.2950 12293.4509 5039.9115 246.4965 -113598.2815 1279.9151 4.8909 0.0000 35088.0126 -53246.3091 307.4193 -88334.3217 -53066.4839 309.0683 -11808.0519 344.8225 455392.3047 10.7542 9.5029 SMD 230400 -9.9516 -13.4573 4.16176 0 0 -377.881 PRESSURE: 230400 -11537.8 -108.674 95.8635 -108.674 -11598.5 -297.19 101.226 -295.222 -13230.1 GPRESSURE: 230400 1033.44 -11.2102 209.257 36.7473 842.908 -90.7492 290.088 161.089 -990.036 PRESSAVG: 230400 628.818 -40.3969 231.653 -40.3969 513.027 18.3883 242.863 23.5666 -1127.35 GPRESSAVG: 230400 628.337 -35.1281 236.762 -44.1778 507.946 19.1427 243.227 11.5442 -1121.13 ENERGY: 230400 6376.9767 12184.1707 5033.5293 270.8592 -113868.0143 1452.5895 2.9902 0.0000 35346.8659 -53200.0328 309.6873 -88546.8987 -53012.5414 309.3291 -12122.1157 295.4387 454229.4701 4.8328 5.0495 SMD 230500 -10.1972 -13.9106 4.47056 0 0 -485.506 PRESSURE: 230500 -11188.1 78.1148 -50.0191 78.1148 -11976 -271.446 -46.3991 -268.631 -12748.4 GPRESSURE: 230500 859.859 39.4936 39.5678 135.624 491.046 -57.2477 140.213 135.668 -706.352 PRESSAVG: 230500 576.42 0.636572 36.0671 0.636572 518.397 29.7655 40.8885 30.6948 -1146.03 GPRESSAVG: 230500 581.332 -7.1803 32.5284 -4.94891 522.624 31.8792 45.5244 40.6043 -1142.46 ENERGY: 230500 6284.3565 12271.1092 5049.6918 235.5993 -113685.3163 1291.4572 3.1621 0.0000 35227.3357 -53322.6044 308.6400 -88549.9401 -53134.2052 308.6341 -11970.8482 214.8511 454568.6676 -17.0703 -12.8343 SMD 230600 -9.95289 -14.0622 4.64389 0 0 -546.066 PRESSURE: 230600 -11826.4 393.478 -193.471 393.478 -11557.7 -543.89 -188.869 -538.142 -13779.2 GPRESSURE: 230600 189.379 89.2845 -176.713 154.325 434.471 -362.625 74.1226 -209.854 -1295.83 PRESSAVG: 230600 735.37 60.2383 110.187 60.2383 562.813 -86.5807 115 -83.2288 -1232.89 GPRESSAVG: 230600 731.523 68.1761 105.08 58.823 557.627 -89.6226 122.541 -88.186 -1230.89 ENERGY: 230600 6389.4372 12248.6702 5035.6600 265.1784 -113636.9154 1190.0308 3.0753 0.0000 35156.1066 -53348.7569 308.0159 -88504.8635 -53158.3904 308.6164 -12387.7508 -223.9946 454293.7988 21.7643 19.4212 SMD 230700 -9.82905 -13.7027 4.31652 0 0 -432.687 PRESSURE: 230700 -11461.5 226.343 477.203 226.343 -11736.8 -88.6819 485.37 -83.0507 -13300.1 GPRESSURE: 230700 615.583 7.78119 466.625 -93.1957 487.558 19.2736 254.082 127 -1213.86 PRESSAVG: 230700 735.777 -51.636 139.295 -51.636 566.084 -56.1698 143.54 -53.529 -1285.4 GPRESSAVG: 230700 735.568 -51.4111 145.682 -52.3436 572.668 -51.6503 126.379 -51.864 -1287.44 ENERGY: 230700 6387.7597 12302.3701 5015.4401 270.8884 -113516.5418 1151.2308 1.7817 0.0000 35107.9801 -53279.0909 307.5943 -88387.0710 -53096.5393 308.0645 -12166.1132 -36.9057 454460.6400 5.4867 6.9333 SMD 230800 -10.21 -13.3184 4.63899 0 0 -545.059 PRESSURE: 230800 -11295.9 327.83 539.719 327.83 -11299.3 155.656 560.973 161.35 -13247.1 GPRESSURE: 230800 867.728 199.841 601.085 232.012 761.098 32.4461 449.698 -134.054 -926.84 PRESSAVG: 230800 676.823 66.2726 18.0734 66.2726 538.847 24.6719 33.433 28.104 -1206.51 GPRESSAVG: 230800 677.369 69.887 14.1984 74.4821 538.407 25.6796 46.0071 26.7847 -1207.44 ENERGY: 230800 6429.9805 12296.7644 5034.9910 263.4807 -113790.9375 1340.2580 2.3451 0.0000 35119.4934 -53303.6244 307.6952 -88423.1178 -53120.7599 308.6853 -11947.4500 233.9955 454593.5501 3.0532 2.7769 SMD 230900 -10.1437 -13.7139 4.72823 0 0 -576.407 PRESSURE: 230900 -11250.7 456.437 181.578 456.437 -11769.1 -309.514 198.045 -311.801 -13261.8 GPRESSURE: 230900 771.944 310.516 297.729 107.159 464.144 -268.575 287.01 -3.8569 -872.305 PRESSAVG: 230900 622.435 -15.7725 160.49 -15.7725 665.517 -68.8689 179.416 -67.4382 -1248.58 GPRESSAVG: 230900 626.536 -3.81724 170.581 -19.3765 669.447 -78.2228 177.086 -67.1505 -1259.18 ENERGY: 230900 6393.8876 12303.2761 5031.1649 245.4289 -113717.9057 1310.7893 2.8815 0.0000 35158.9439 -53271.5336 308.0408 -88430.4775 -53086.2727 308.2548 -12093.8386 121.2611 454958.3117 13.1250 12.2668 SMD 231000 -10.2325 -14.0464 4.42832 0 0 -472.569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 231000 -11331.3 157.267 398.854 157.267 -11615.8 126.025 410.096 119.408 -13524 GPRESSURE: 231000 753.751 -43.2541 199.023 -19.7712 597.995 59.7015 478.048 174.19 -1236.92 PRESSAVG: 231000 674.397 62.038 85.4299 62.038 652.635 -56.5722 98.6132 -63.583 -1302.98 GPRESSAVG: 231000 677.225 46.3975 76.5021 53.9029 647.015 -56.3904 107.185 -73.1973 -1293.25 TIMING: 231000 CPU: 5266.67, 0.0227915/step Wall: 5266.67, 0.0227915/step, 36.5235 hours remaining, 175.324219 MB of memory 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 6418.1294 12252.2398 4991.9923 253.9283 -113570.8396 1330.5709 3.0976 0.0000 35065.8811 -53255.0002 307.2254 -88320.8813 -53064.9922 308.7353 -12156.9924 38.2741 454650.0830 8.0184 10.3308 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 -10.9209 -14.4335 4.31662 0 0 -434.112 PRESSURE: 231100 -11099 104.7 367.433 104.7 -11219.9 38.4607 379.168 39.0633 -12870.4 GPRESSURE: 231100 885.974 193.934 257.259 -52.2937 995.674 -63.1734 165.555 27.5346 -669.861 PRESSAVG: 231100 639.429 3.96089 186.824 3.96089 576.771 -26.1343 199.548 -27.4569 -1130.14 GPRESSAVG: 231100 642.216 2.47012 190.374 26.191 584.053 -10.0688 183.037 -27.4607 -1129.28 ENERGY: 231100 6400.8069 12309.3339 5018.9155 248.4951 -113679.1261 1380.1497 1.4114 0.0000 35130.6445 -53189.3691 307.7929 -88320.0136 -53002.0372 309.0776 -11729.7602 403.9289 455573.8697 28.6879 32.3306 SMD 231200 -10.4071 -14.2631 3.74465 0 0 -235.761 PRESSURE: 231200 -11558.8 277.248 -184.726 277.248 -11989.9 243.985 -177.586 246.246 -13568.4 GPRESSURE: 231200 653.331 167.512 104.961 236.194 697.291 13.127 -43.4628 69.6446 -1075.12 PRESSAVG: 231200 592.173 -5.18329 26.4279 -5.18329 576.524 110.692 33.8534 112.075 -1187.5 GPRESSAVG: 231200 590.133 -6.10526 22.1999 -15.2559 573.15 104.738 40.1443 119.397 -1191.27 ENERGY: 231200 6282.9346 12149.6966 5064.6691 253.0202 -113740.2743 1388.1078 1.1340 0.0000 35379.2785 -53221.4334 309.9712 -88600.7119 -53027.9923 309.2001 -12372.3758 91.8345 456213.5325 -6.2686 -9.3282 SMD 231300 -10.4315 -14.1057 4.30148 0 0 -429.546 PRESSURE: 231300 -12077 -221.572 -121.033 -221.572 -12222.8 110.849 -112.72 108.623 -13435.9 GPRESSURE: 231300 99.8364 -132.744 43.8017 -259.759 196.748 -10.0702 -119.478 -92.3682 -1266.04 PRESSAVG: 231300 634.463 -54.6121 9.7826 -54.6121 647.699 31.2401 17.3742 30.9738 -1317.57 GPRESSAVG: 231300 632.212 -54.621 14.7845 -62.9457 644.395 26.4587 13.2166 28.0356 -1311.31 ENERGY: 231300 6357.3356 12226.0247 5030.8141 258.5325 -113617.1736 1180.4821 2.1809 0.0000 35332.1571 -53229.6466 309.5584 -88561.8036 -53040.3246 308.9182 -12578.5785 -323.1508 456892.7619 -11.8036 -11.5681 SMD 231400 -10.0812 -14.3086 4.62593 0 0 -542.608 PRESSURE: 231400 -11793.8 -366.886 239.758 -366.886 -11675.7 -293.422 253.211 -288.608 -13077.4 GPRESSURE: 231400 378.864 -239.15 76.5527 -141.112 583.767 -164.684 -82.1452 -233.41 -1004.35 PRESSAVG: 231400 469.09 -127.639 89.5409 -127.639 638.299 -32.3951 97.0869 -29.9784 -1044.33 GPRESSAVG: 231400 465.491 -128.521 83.6412 -126.839 638.82 -30.9807 98.5915 -26.8297 -1052.03 ENERGY: 231400 6376.9609 12226.4798 4993.5769 261.6571 -113408.9640 1237.5879 1.8674 0.0000 35157.8580 -53152.9759 308.0313 -88310.8339 -52966.9120 308.8132 -12182.2812 -13.9067 457843.0654 21.0214 17.4267 SMD 231500 -10.1618 -14.0689 4.13673 0 0 -373.01 PRESSURE: 231500 -11551.2 122.562 409.665 122.562 -11097.1 -126.828 425.652 -127.62 -13077.7 GPRESSURE: 231500 837.583 201.946 219.444 62.6243 1122.09 -220.198 221.054 -209.692 -857.939 PRESSAVG: 231500 528.055 68.8329 115.867 68.8329 616.595 -26.9628 131.535 -26.7356 -1191.25 GPRESSAVG: 231500 538.624 69.053 119.722 68.6312 620.577 -24.0576 128.2 -30.6343 -1192.77 ENERGY: 231500 6413.4096 12382.3238 4971.5569 255.8490 -113750.3456 1400.2899 3.2563 0.0000 35132.0777 -53191.5824 307.8054 -88323.6600 -53014.5338 309.2714 -11908.6245 367.2449 456224.6975 -15.5337 -11.1898 SMD 231600 -10.0931 -13.8043 4.55723 0 0 -519.436 PRESSURE: 231600 -11991 101.666 64.0666 101.666 -11407.8 -97.9601 82.028 -94.1757 -13402.4 GPRESSURE: 231600 360.098 -127.906 157.207 9.8319 631.374 15.8708 121.586 -118.712 -1404.79 PRESSAVG: 231600 529.771 -34.6939 87.4355 -34.6939 655.932 80.5001 104.026 80.0464 -1144 GPRESSAVG: 231600 527.894 -38.8397 85.6748 -25.1267 648.319 79.7182 111.985 85.4377 -1145.87 ENERGY: 231600 6385.8751 12222.8771 5016.9927 266.2583 -113350.8532 1190.7503 5.0342 0.0000 34988.8482 -53274.2174 306.5505 -88263.0656 -53092.4255 308.0948 -12267.0699 -137.7740 455660.3845 13.9008 10.1145 SMD 231700 -9.54554 -13.8252 3.96526 0 0 -314.137 PRESSURE: 231700 -12355.4 -81.4459 77.1507 -81.4459 -12286.7 127.098 86.7445 120.288 -13587.3 GPRESSURE: 231700 -29.372 -311.196 396.51 -232.966 -67.2247 42.461 137.253 -6.78136 -1471.72 PRESSAVG: 231700 616.655 -2.66942 175.621 -2.66942 562.178 31.2308 189.976 29.6522 -1144.17 GPRESSAVG: 231700 606.241 5.29916 166.41 -14.7577 560.739 29.4642 188.795 21.8911 -1137.56 ENERGY: 231700 6358.7072 12261.0170 4986.4400 227.0121 -113173.1416 948.5832 2.8176 0.0000 35040.4307 -53348.1339 307.0025 -88388.5646 -53164.7918 307.7504 -12743.1246 -522.7728 456692.4245 11.5561 9.8079 SMD 231800 -9.37984 -13.8162 3.85296 0 0 -275.472 PRESSURE: 231800 -11605.9 102.667 284.608 102.667 -11588.7 -53.316 291.904 -49.8825 -12873.5 GPRESSURE: 231800 953.993 126.767 63.5513 27.2604 778.022 -99.0016 102.615 -66.922 -623.607 PRESSAVG: 231800 471.036 -123.174 160.34 -123.174 517.443 -40.6972 168.19 -42.1294 -1040.5 GPRESSAVG: 231800 474.966 -131.671 165.34 -114.953 531.409 -46.039 158.63 -40.4486 -1044.29 ENERGY: 231800 6352.0276 12095.5101 4979.7927 252.4997 -113622.5828 1416.5358 1.2314 0.0000 35218.0903 -53306.8951 308.5590 -88524.9855 -53121.7361 307.7711 -12022.6779 369.4694 455403.1708 -17.3387 -12.6381 SMD 231900 -9.82456 -13.7259 4.2283 0 0 -406.208 PRESSURE: 231900 -11399.4 -29.0002 522.116 -29.0002 -11376.4 -238.924 532.181 -237.287 -12855.9 GPRESSURE: 231900 804.858 123.579 47.4805 92.7879 743.761 -119.697 119.291 -226.566 -671.224 PRESSAVG: 231900 631.924 -76.4808 220.724 -76.4808 565.178 -70.0711 232.97 -66.6779 -1165.26 GPRESSAVG: 231900 636.163 -66.7406 226.836 -68.968 558.42 -64.202 233.77 -55.3387 -1159.98 ENERGY: 231900 6344.0169 12151.5992 4992.4313 240.2178 -113489.3086 1273.3471 2.1103 0.0000 35177.8828 -53307.7033 308.2067 -88485.5861 -53118.2785 308.1286 -11877.2384 292.4650 455440.5700 10.6134 11.5359 SMD 232000 -10.2253 -14.0855 4.46378 0 0 -488.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 232000 -12065 -230.585 211.827 -230.585 -11936.8 -133.845 226.361 -128.229 -13899.5 GPRESSURE: 232000 213.179 -60.2198 170.356 -72.2855 467.581 -102.35 115.257 12.2193 -1760.23 PRESSAVG: 232000 525.745 -28.781 49.0194 -28.781 537.824 -98.3839 60.7352 -93.671 -1094.28 GPRESSAVG: 232000 523.668 -27.8565 42.9824 -31.6082 538.23 -100.181 65.679 -94.8699 -1099.3 TIMING: 232000 CPU: 5289.45, 0.0227786/step Wall: 5289.45, 0.0227786/step, 36.4964 hours remaining, 175.324219 MB of memory 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 6350.2699 12214.1684 4982.5129 237.2021 -113135.0721 939.3042 1.9355 0.0000 35041.0086 -53368.6706 307.0075 -88409.6791 -53184.0118 307.6586 -12633.7912 -359.8218 456722.7854 -10.2359 -12.4681 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 -10.1596 -14.14 4.56646 0 0 -524.379 PRESSURE: 232100 -11432.5 90.5237 115.837 90.5237 -11882.9 94.7374 131.216 115.714 -13254.8 GPRESSURE: 232100 678.214 -94.7029 103.847 -128.566 544.832 136.646 156.006 155.419 -1022.85 PRESSAVG: 232100 651.303 -0.858611 188.265 -0.858611 540.135 -85.1101 205.326 -71.9998 -1172.16 GPRESSAVG: 232100 647.759 -5.28316 190.522 -8.51869 537.239 -82.0128 206.64 -76.3083 -1171.3 ENERGY: 232100 6392.4672 12253.2362 5009.7765 227.5654 -113579.6187 1262.0030 3.1297 0.0000 35064.6748 -53366.7660 307.2149 -88431.4407 -53181.3557 307.5353 -12190.0723 66.7318 455642.0507 6.4260 4.5655 SMD 232200 -10.2411 -13.4527 4.41668 0 0 -472.693 PRESSURE: 232200 -11934.6 90.4469 121.838 90.4469 -12028 -392.704 129.603 -375.977 -13782.4 GPRESSURE: 232200 355.3 5.37662 118.937 69.7924 273.54 -161.128 -2.73302 -82.851 -1479.7 PRESSAVG: 232200 668.619 -32.5701 160.149 -32.5701 517.467 -125.451 172.881 -102.08 -1210.4 GPRESSAVG: 232200 667.334 -32.5948 168.315 -32.8342 518.224 -124.43 178.798 -103.124 -1210.71 ENERGY: 232200 6397.0937 12070.4439 5024.8235 241.4188 -113585.0970 1282.6411 1.7408 0.0000 35118.8274 -53448.1079 307.6893 -88566.9353 -53263.1517 308.0822 -12581.6648 -283.6190 456300.7615 -8.1044 -8.3836 LDB: ============= START OF LOAD BALANCING ============== 5302.68 LDB: ============== END OF LOAD BALANCING =============== 5302.68 SMD 232300 -10.2379 -13.833 4.69264 0 0 -568.909 PRESSURE: 232300 -11702.9 519.681 -228.403 519.681 -11859 -198.413 -216.119 -191.467 -13400 GPRESSURE: 232300 574.347 178.427 46.22 372.603 530.58 5.38109 -40.1768 211.747 -1138.18 PRESSAVG: 232300 587.433 78.2673 120.187 78.2673 554.082 -163.861 129.942 -153.512 -1186.81 GPRESSAVG: 232300 587.219 76.8717 122.338 78.1587 563.11 -158.493 119.441 -154.198 -1190.38 ENERGY: 232300 6265.2454 12241.1395 4978.3328 253.0452 -113579.4525 1284.6653 2.1412 0.0000 35051.7090 -53503.1741 307.1013 -88554.8831 -53314.5846 307.5269 -12320.6198 -11.0845 456058.7539 -15.0999 -13.3495 LDB: ============= START OF LOAD BALANCING ============== 5304.95 LDB: TIME 5304.96 LOAD: AVG 1.56581 MAX 1.61591 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28692 LDB: TIME 5304.96 LOAD: AVG 1.56581 MAX 1.61591 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28692 LDB: ============== END OF LOAD BALANCING =============== 5304.96 SMD 232400 -10.1447 -14.3263 4.27514 0 0 -424.22 PRESSURE: 232400 -11021.8 165.103 -172.527 165.103 -11566.8 -146.451 -165.766 -148.481 -12709.4 GPRESSURE: 232400 963.203 -103.746 -200.957 222.661 775.815 -160.206 -212.604 -24.1438 -825.43 PRESSAVG: 232400 621.31 54.7513 235.006 54.7513 494.147 -26.3217 247.514 -23.0004 -1154.61 GPRESSAVG: 232400 615.835 59.1687 228.538 65.8198 485.716 -35.4009 249.164 -24.9599 -1153.02 ENERGY: 232400 6341.2295 12153.5413 5063.6672 242.4854 -113442.6985 1374.9027 1.5360 0.0000 34876.1876 -53389.1488 305.5635 -88265.3364 -53209.4237 307.5059 -11766.0261 304.5295 456453.3211 -13.0508 -17.1569 SMD 232500 -10.3038 -13.7911 4.32505 0 0 -441.904 PRESSURE: 232500 -11409.1 442.792 -18.0413 442.792 -12447.6 -39.2753 -13.8893 -30.6489 -12789.2 GPRESSURE: 232500 657.634 172.859 -32.0623 126.952 152.602 150.974 116.337 195.65 -1092.54 PRESSAVG: 232500 491.533 89.8651 207.476 89.8651 449.77 -59.5682 212.603 -56.1395 -970.908 GPRESSAVG: 232500 498.888 90.3389 200.833 76.5565 456.214 -53.5256 220.598 -54.1143 -967.394 ENERGY: 232500 6378.0702 12134.1466 4975.7529 234.4867 -113331.6803 987.0287 1.4502 0.0000 35135.4525 -53485.2925 307.8350 -88620.7450 -53297.2910 306.9827 -12215.3086 -94.0999 456451.4494 -9.8684 -4.0972 SMD 232600 -9.93693 -13.8607 4.41966 0 0 -475.119 PRESSURE: 232600 -11822.9 110.452 127.961 110.452 -12028.2 -268.258 132.253 -260.32 -13191.4 GPRESSURE: 232600 487.667 -36.3963 213.462 -137.869 330.691 -129.932 267.883 -262.272 -1071.29 PRESSAVG: 232600 547.463 27.1011 161.198 27.1011 459.506 -97.0295 164.627 -89.2195 -958.731 GPRESSAVG: 232600 552.151 20.3658 156.745 32.1322 454.877 -99.3412 168.901 -90.9411 -962.545 ENERGY: 232600 6367.8408 12203.4430 5035.6705 250.2841 -113327.6505 1028.0937 1.8731 0.0000 34992.0231 -53448.4222 306.5783 -88440.4453 -53269.4212 307.5165 -12347.5028 -84.3122 455509.2563 16.0791 14.8276 SMD 232700 -10.1789 -14.1203 4.43417 0 0 -480.507 PRESSURE: 232700 -11272.1 -105.252 392.639 -105.252 -11880.1 -371.971 403.257 -367.876 -12727.8 GPRESSURE: 232700 831.555 -280.212 406.44 -97.261 301.259 -163.867 335.745 57.8625 -723.526 PRESSAVG: 232700 559.776 -116.683 177.738 -116.683 423.178 -201.768 187.979 -194.968 -993.126 GPRESSAVG: 232700 561.308 -113.617 187.749 -110.316 421.794 -192.349 174.894 -197.645 -991.038 ENERGY: 232700 6347.5521 12213.4561 4998.7223 249.2806 -113368.6340 1123.0232 2.2231 0.0000 35013.8033 -53420.5733 306.7692 -88434.3766 -53234.0744 308.1367 -11960.0233 136.4293 454366.8005 -3.3905 -2.6453 SMD 232800 -10.4543 -14.4548 4.42542 0 0 -477.814 PRESSURE: 232800 -12040.2 -349.779 790.514 -349.779 -12115.7 -189.487 798.394 -181.018 -13172.3 GPRESSURE: 232800 266.611 -336.809 505.1 -143.06 209.814 -88.8188 423.252 109.29 -1388.55 PRESSAVG: 232800 461.459 -130.411 186.453 -130.411 511.381 -92.5013 194.294 -86.4642 -990.836 GPRESSAVG: 232800 461.139 -124.437 183.186 -126.825 505.871 -104.652 193.844 -78.2704 -993.332 ENERGY: 232800 6357.7492 12284.2843 5043.9477 256.8345 -112984.5634 757.5515 2.8245 0.0000 34913.7762 -53367.5953 305.8928 -88281.3716 -53184.6823 307.5355 -12442.7190 -304.0423 455713.1888 -5.9985 -8.7743 SMD 232900 -10.2931 -14.2055 4.60453 0 0 -540.385 PRESSURE: 232900 -11886.1 -234.076 536.642 -234.076 -11914.1 -400.222 549.824 -397.24 -12889.6 GPRESSURE: 232900 563.844 -285.272 319.376 -109.529 635.685 -416.399 255.33 -175.194 -776.562 PRESSAVG: 232900 465.991 -102.296 95.4937 -102.296 484.891 -100.475 106.376 -97.48 -953.076 GPRESSAVG: 232900 464.504 -96.2833 96.1933 -106.209 485.267 -106.958 105.129 -100.396 -945.114 ENERGY: 232900 6357.7996 12252.6195 5029.4620 259.0181 -113447.7256 1221.7000 3.3264 0.0000 34969.6683 -53354.1316 306.3825 -88323.7999 -53172.1982 307.6161 -12229.9218 140.9892 454078.9876 -0.7313 1.5523 SMD 233000 -9.70222 -13.4656 4.47337 0 0 -495.167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 233000 -12178 -248.922 459.621 -248.922 -11880.6 -286.455 470.119 -289.172 -12521 GPRESSURE: 233000 -60.0093 -339.391 314.567 -193.883 367.375 -196.5 185.979 -248.143 -680.009 PRESSAVG: 233000 456.038 -155.527 175.654 -155.527 519.759 -115.753 186.554 -117.371 -998.61 GPRESSAVG: 233000 449.311 -168.408 174.089 -157.721 530.46 -103.795 194.293 -111.399 -1006.74 TIMING: 233000 CPU: 5312.2, 0.022758/step Wall: 5312.2, 0.022758/step, 36.457 hours remaining, 175.324219 MB of memory 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 6281.1671 12215.7674 5018.0687 255.2012 -113338.1492 998.5350 2.7277 0.0000 35159.7501 -53406.9321 308.0479 -88566.6822 -53216.7387 307.3224 -12193.2118 -124.2144 455135.7055 -7.6044 -8.9903 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 -9.30443 -12.9145 4.33718 0 0 -448.201 PRESSURE: 233100 -11746.7 -348.471 111.969 -348.471 -11099.2 -183.622 115.035 -175.555 -12804.4 GPRESSURE: 233100 481.793 -117.834 58.2708 -85.5713 681.22 -80.2709 -94.4074 -319.952 -898.383 PRESSAVG: 233100 421.854 -40.4022 199.923 -40.4022 608.445 -102.287 206.595 -96.4822 -957.75 GPRESSAVG: 233100 433.308 -44.7213 202.768 -47.4061 601.917 -105.06 196.042 -102.987 -962.182 ENERGY: 233100 6256.7814 12181.0028 5007.5656 252.7850 -113382.9904 1181.6974 3.7934 0.0000 35155.5290 -53343.8359 308.0109 -88499.3648 -53155.0635 307.5659 -11883.4472 88.2101 454009.8452 24.1832 24.3478 SMD 233200 -9.20989 -13.4161 4.17342 0 0 -391.659 PRESSURE: 233200 -12028 -51.801 -146.789 -51.801 -11655.2 159.461 -133.621 169.389 -12981.4 GPRESSURE: 233200 331.682 3.67604 -79.3331 -5.64437 644.889 103.654 -97.7184 105.697 -915.205 PRESSAVG: 233200 430.851 -62.9199 124.918 -62.9199 614.402 -154.172 131.574 -141.459 -1096.95 GPRESSAVG: 233200 435.607 -51.1866 128.291 -61.5808 624.364 -157.829 148.779 -146.946 -1090.19 ENERGY: 233200 6287.0850 12097.0765 5075.8336 244.1360 -113293.2477 947.0720 4.1860 0.0000 35239.0000 -53398.8585 308.7422 -88637.8585 -53211.0001 308.3264 -12221.5221 20.4555 454293.9308 -17.2314 -10.0737 SMD 233300 -9.03862 -13.0166 3.9922 0 0 -329.053 PRESSURE: 233300 -11851.1 -224.381 -119.26 -224.381 -11768.8 -56.8585 -108.595 -54.6497 -12751.9 GPRESSURE: 233300 419.665 -1.56795 -54.4935 -419.003 544.861 41.2902 18.4951 79.4305 -671.193 PRESSAVG: 233300 370.325 -78.0566 120.57 -78.0566 538.302 -109.129 133.539 -105.407 -934.015 GPRESSAVG: 233300 369.552 -80.9908 118.748 -73.3254 529.031 -107.09 128.636 -99.646 -931.71 ENERGY: 233300 6325.5309 12159.8872 5068.4874 236.4795 -113554.2994 1246.8157 2.3399 0.0000 35159.2109 -53355.5479 308.0431 -88514.7589 -53172.5052 308.3438 -12123.9683 97.7777 453746.5630 -8.4626 -11.0422 SMD 233400 -9.1582 -13.3923 3.91323 0 0 -301.967 PRESSURE: 233400 -11827.1 172.166 399.412 172.166 -12028.4 150.177 416.888 141.986 -13219.4 GPRESSURE: 233400 496.185 184.006 277.294 56.1688 324.734 115.139 380.273 -12.3114 -1206.18 PRESSAVG: 233400 408.812 -30.1129 210.388 -30.1129 655.339 -43.8493 226.073 -45.9807 -1027 GPRESSAVG: 233400 405.14 -33.8986 205.502 -34.2732 664.707 -50.9186 215.99 -39.5912 -1029.84 ENERGY: 233400 6285.5096 12192.9596 5041.6769 236.6610 -113554.5093 1139.4798 2.5077 0.0000 35326.2133 -53329.5014 309.5063 -88655.7147 -53145.2780 308.4813 -12358.2893 -128.4213 454779.7922 12.3850 13.3370 SMD 233500 -10.0951 -13.8655 3.9511 0 0 -315.47 PRESSURE: 233500 -12801.7 140.601 42.4881 140.601 -11793.7 256.457 55.6429 253.235 -13627.5 GPRESSURE: 233500 -131.51 41.9356 109.116 344.006 617.698 78.8752 -70.1048 294.32 -1223.47 PRESSAVG: 233500 382.252 1.65475 167.242 1.65475 675.952 -15.3114 182.537 -22.8897 -982.16 GPRESSAVG: 233500 386.113 -3.1142 161.913 3.38985 672.72 -6.72304 187.523 -43.2373 -983.548 ENERGY: 233500 6354.0222 12354.9049 5069.7858 253.3220 -113421.1280 1085.7748 1.4452 0.0000 34956.2544 -53345.6186 306.2650 -88301.8731 -53162.2630 308.6935 -12740.9570 -245.7597 454467.2264 25.3481 25.0952 SMD 233600 -10.6183 -14.422 4.50429 0 0 -507.991 PRESSURE: 233600 -11650.9 33.1143 276.176 33.1143 -11946.3 -288.415 290.468 -297.71 -12873.3 GPRESSURE: 233600 757.773 65.6959 195.404 83.852 600.587 -229.83 186.935 -161.821 -651.796 PRESSAVG: 233600 436.483 80.1235 96.4929 80.1235 610.714 12.0194 110.067 5.14774 -987.07 GPRESSAVG: 233600 426.773 79.008 109.621 83.3724 606.158 17.5735 106.197 23.3448 -990.841 ENERGY: 233600 6391.8458 12283.0083 5081.9532 248.7381 -113498.5090 1205.8730 2.4966 0.0000 35038.1401 -53246.4538 306.9824 -88284.5939 -53063.8711 308.1677 -12156.8217 235.5214 453882.2228 20.0425 14.0301 SMD 233700 -10.7361 -13.7196 4.32302 0 0 -445.366 PRESSURE: 233700 -11562.3 103.29 313.475 103.29 -11890.7 -118.18 327.481 -124.542 -12441 GPRESSURE: 233700 704.357 -3.93279 131.233 12.3122 510.934 -86.5032 270.392 -333.115 -745.925 PRESSAVG: 233700 623.027 -41.2857 138.887 -41.2857 502.95 -99.3691 154.262 -108.418 -1081.27 GPRESSAVG: 233700 622.319 -31.0858 124.034 -49.456 496.288 -101.419 154.009 -117.654 -1081.25 ENERGY: 233700 6423.9258 12190.7885 5074.7265 250.6939 -113493.8677 1188.5532 4.4571 0.0000 35067.6893 -53293.0335 307.2413 -88360.7228 -53113.1586 308.4793 -11964.6762 156.4555 454090.1178 14.9014 12.4539 SMD 233800 -9.95225 -13.7492 4.37305 0 0 -463.094 PRESSURE: 233800 -11361.6 31.8555 448.088 31.8555 -11103.6 -295.043 461.516 -290.366 -12993.8 GPRESSURE: 233800 749.043 6.17217 402.696 -47.4202 904.645 -253.589 298.002 -73.7307 -1148.41 PRESSAVG: 233800 569.488 -11.4824 174.636 -11.4824 587.732 -54.5204 189.072 -58.2305 -1143.21 GPRESSAVG: 233800 574.141 -30.1168 189.924 -12.3566 589.348 -58.3339 187.228 -54.7789 -1136.8 ENERGY: 233800 6396.7730 12228.9471 5002.5979 252.9654 -113229.9080 1174.9992 3.7665 0.0000 34979.0365 -53190.8224 306.4646 -88169.8589 -53008.3047 307.9374 -11819.6917 168.4246 455112.3819 4.6704 8.8964 SMD 233900 -10.1388 -13.9283 4.09765 0 0 -367.769 PRESSURE: 233900 -11663.5 113.688 246.891 113.688 -11548.7 9.69697 258.629 24.2993 -12973 GPRESSURE: 233900 441.832 11.196 204.515 -60.5713 524.894 63.6139 196.018 214.635 -1065.35 PRESSAVG: 233900 611.06 23.478 146.558 23.478 542.972 -27.1124 158.978 -17.9832 -1099.34 GPRESSAVG: 233900 604.748 26.291 140.093 24.8972 545.702 -22.5334 173.126 -10.6758 -1096.21 ENERGY: 233900 6323.3819 12218.0513 5004.2325 245.3306 -113501.4943 1203.4599 2.9734 0.0000 35339.2085 -53164.8563 309.6202 -88504.0648 -52974.2143 308.9386 -12061.7104 -32.8737 454612.5573 18.2306 18.0794 SMD 234000 -10.4301 -14.3459 3.95829 0 0 -319.705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 234000 -11812.7 386.891 87.6624 386.891 -12132.4 -192.581 106.899 -182.217 -13408.2 GPRESSURE: 234000 277.564 135.641 -4.7916 281.028 -93.7385 -180.083 96.8989 -168.425 -1448.23 PRESSAVG: 234000 419.93 101.063 148.647 101.063 571.947 -44.8039 164.064 -34.0449 -931.267 GPRESSAVG: 234000 423.683 104.671 150.233 109.02 581.982 -45.338 154.68 -39.212 -935.803 TIMING: 234000 CPU: 5334.97, 0.0227619/step Wall: 5334.97, 0.0227619/step, 36.457 hours remaining, 175.324219 MB of memory 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 6349.4023 12169.5560 5059.5834 253.0129 -112926.7863 606.7989 2.8584 0.0000 35256.0421 -53229.5324 308.8915 -88485.5745 -53033.5008 309.1882 -12451.1068 -421.4696 455599.1788 20.2031 23.2871 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 -10.6992 -14.2019 4.22363 0 0 -412.229 PRESSURE: 234100 -11632.2 265.787 -102.351 265.787 -11322.7 -55.2362 -82.7451 -54.3431 -13095.4 GPRESSURE: 234100 716.919 202.754 -79.2432 80.9357 769.097 128.108 -110.174 22.6373 -913.327 PRESSAVG: 234100 471.299 38.0198 119.87 38.0198 549.617 -121.471 140.606 -115.897 -1045.17 GPRESSAVG: 234100 465.371 44.06 116.496 33.648 539.549 -118.546 144.762 -123.851 -1032.73 ENERGY: 234100 6347.3428 12302.3241 5060.1394 244.3090 -113471.9151 1065.0776 3.6645 0.0000 35202.4824 -53246.5752 308.4223 -88449.0576 -53060.7932 308.0716 -12016.7488 190.8959 454345.1503 -8.0855 -9.2688 SMD 234200 -9.79355 -13.6682 4.47736 0 0 -500.721 PRESSURE: 234200 -12385 155.512 450.523 155.512 -11580.6 -18.3946 462.492 -18.7984 -13107.1 GPRESSURE: 234200 156.996 52.8628 364.14 187.739 624.709 132.575 167.884 37.5771 -906.459 PRESSAVG: 234200 292.231 58.711 155.65 58.711 579.175 3.11173 171.178 3.9946 -871.441 GPRESSAVG: 234200 303.847 57.8247 160.874 57.3656 579.972 -7.86121 169.423 15.351 -883.314 ENERGY: 234200 6246.1937 12324.7573 5032.4198 259.5832 -113285.4787 1052.1518 2.8504 0.0000 35207.4160 -53160.1067 308.4655 -88367.5226 -52975.5729 308.5531 -12357.5518 -41.5845 454725.1434 -0.0115 0.1683 SMD 234300 -9.05441 -13.0612 4.15662 0 0 -389.645 PRESSURE: 234300 -11325.6 -251.44 146.258 -251.44 -11950.5 10.287 152.312 4.62452 -13400.6 GPRESSURE: 234300 911.068 -146.632 102.618 -182.897 603.399 128.682 36.442 -84.9854 -1046.49 PRESSAVG: 234300 442.034 -16.8501 100.135 -16.8501 571.546 -67.8392 111.084 -71.6103 -1088.1 GPRESSAVG: 234300 439.992 -17.2692 99.6809 -15.8916 584.947 -59.0159 107.179 -82.3082 -1092.74 ENERGY: 234300 6378.2689 12332.2666 5037.1253 249.9130 -113464.9473 1190.1262 3.0517 0.0000 35090.7144 -53183.4812 307.4430 -88274.1956 -53006.4744 308.8236 -12225.5564 155.9925 454032.5298 -24.8390 -22.5993 SMD 234400 -9.01283 -13.3032 4.1163 0 0 -375.986 PRESSURE: 234400 -11692.1 482.397 -31.5193 482.397 -11826.4 -106.475 -16.5945 -107.738 -12927.7 GPRESSURE: 234400 389.202 325.038 -146.479 356.776 743.868 0.172945 -180.156 -113.626 -855.132 PRESSAVG: 234400 523.286 -58.3096 167.594 -58.3096 635.503 -38.3277 179.235 -38.9917 -1003.13 GPRESSAVG: 234400 510.305 -57.1057 168.203 -65.3298 629.824 -46.8717 176.636 -37.1153 -1002.08 ENERGY: 234400 6396.0344 12362.0208 5024.8308 261.3663 -113261.6106 989.7608 3.8225 0.0000 35021.4787 -53202.2964 306.8364 -88223.7751 -53022.9314 308.9797 -12148.7384 92.6462 453729.2235 51.8862 46.0164 SMD 234500 -8.75248 -13.2345 4.02289 0 0 -343.884 PRESSURE: 234500 -11487.7 88.1351 163.285 88.1351 -11864.7 266.424 180.969 265.761 -13111.8 GPRESSURE: 234500 799.072 21.578 82.5468 124.897 588.54 58.3263 50.3521 70.1483 -1115.78 PRESSAVG: 234500 567.758 61.0957 221.271 61.0957 549.374 -51.7454 240.593 -50.3103 -1179.12 GPRESSAVG: 234500 570.421 54.4106 216.232 65.563 541.497 -46.1836 252.622 -60.897 -1175.43 ENERGY: 234500 6439.0346 12234.9715 4999.1243 264.8384 -113327.7092 985.0564 3.0867 0.0000 35282.4154 -53119.1819 309.1226 -88401.5973 -52932.5637 309.0354 -12154.7227 90.6121 454174.6043 -20.6617 -21.1700 SMD 234600 -8.48694 -13.2556 3.86535 0 0 -289.5 PRESSURE: 234600 -11781.8 -345.27 250.118 -345.27 -11604 146.049 262.237 142.364 -12926.9 GPRESSURE: 234600 623.259 -144.627 159.223 -157.897 831.052 -40.7776 121.935 50.7537 -843.091 PRESSAVG: 234600 548.019 -98.7349 248.396 -98.7349 697.759 53.9306 262.867 48.3599 -1221.37 GPRESSAVG: 234600 559.995 -94.8896 250.708 -88.7188 702.311 42.4025 253.397 64.7393 -1226.3 ENERGY: 234600 6372.2343 12320.2192 5017.2666 254.9423 -113615.1074 1316.5148 3.0028 0.0000 35218.9409 -53111.9865 308.5665 -88330.9274 -52923.4160 309.6660 -12104.2444 203.7397 453591.9127 8.1344 12.0034 SMD 234700 -8.58582 -12.9882 3.70559 0 0 -234.348 PRESSURE: 234700 -12352.9 45.0053 203.278 45.0053 -11890.7 95.5575 217.28 97.3542 -13442.1 GPRESSURE: 234700 168.195 -88.2611 129.26 2.41404 414.434 -112.773 307.338 179.797 -1440.83 PRESSAVG: 234700 514.826 23.4411 307.182 23.4411 693.09 85.9562 320.261 87.5326 -1167.04 GPRESSAVG: 234700 508.496 26.3834 304.569 19.84 687.359 86.3643 321.252 82.7098 -1167.7 ENERGY: 234700 6346.0728 12299.3813 5024.5590 274.7225 -113322.5444 1088.7228 3.1446 0.0000 35224.8278 -53061.1135 308.6180 -88285.9413 -52877.4804 309.8492 -12561.8954 -286.0656 454140.7712 13.6260 9.3864 SMD 234800 -8.85044 -12.9659 4.06466 0 0 -359.436 PRESSURE: 234800 -11244.9 551.24 157.512 551.24 -11799.3 55.387 173.587 59.7027 -12826.4 GPRESSURE: 234800 1013.79 212.806 201.227 387.935 550.362 -48.2869 121.851 -84.4234 -746.813 PRESSAVG: 234800 520.791 52.909 285.558 52.909 576.07 44.7253 303.155 48.1453 -1120.36 GPRESSAVG: 234800 517.484 43.1451 293.207 56.812 570.597 60.779 310.652 40.0937 -1116.35 ENERGY: 234800 6331.0177 12261.2906 4950.5088 264.3900 -113368.6204 1268.0535 2.7763 0.0000 35248.2474 -53042.3361 308.8232 -88290.5836 -52854.3508 309.6775 -11956.8628 272.4454 454393.9320 -7.8317 -9.4223 SMD 234900 -9.47693 -13.3228 4.07477 0 0 -363.295 PRESSURE: 234900 -11862.2 -163.679 463.094 -163.679 -11253 160.976 481.632 168.576 -13028.8 GPRESSURE: 234900 162.301 -70.9178 365.222 -344.726 369.86 -108.863 507.26 -183.983 -1302.03 PRESSAVG: 234900 450.119 54.3345 182.809 54.3345 719.024 38.0052 196.848 40.7247 -1191.63 GPRESSAVG: 234900 454.229 60.3718 177.948 39.334 713.997 33.9371 192.726 46.3461 -1189.03 ENERGY: 234900 6351.4794 12236.7574 5003.0835 246.9382 -113164.9180 1060.6433 2.6535 0.0000 35221.1031 -53042.2595 308.5854 -88263.3627 -52858.9705 309.4119 -12047.9872 -256.6233 455741.7718 -7.4954 -6.9343 SMD 235000 -10.0252 -13.6744 4.14422 0 0 -387.77 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 235000 -11454.6 6.13926 368.08 6.13926 -10962.2 101.212 391.169 105.511 -12381.5 GPRESSURE: 235000 663.484 -35.9757 287.618 -23.2159 846.601 -26.934 391.694 -127.174 -541.194 PRESSAVG: 235000 399.499 -79.4692 95.3072 -79.4692 652.683 69.1146 116.917 74.0255 -1051.11 GPRESSAVG: 235000 400.013 -76.5965 101.764 -68.7222 660.337 61.0716 115.008 83.1276 -1059.07 TIMING: 235000 CPU: 5357.7, 0.0227384/step Wall: 5357.7, 0.0227384/step, 36.413 hours remaining, 175.324219 MB of memory 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 6275.7142 12196.4478 5005.4232 232.7400 -113515.7055 1283.8487 2.7933 0.0000 35521.9518 -52996.7865 311.2212 -88518.7383 -52804.9990 309.5661 -11599.4323 322.9637 454950.0293 0.3582 0.4253 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 -9.91874 -13.7618 4.21998 0 0 -414.435 PRESSURE: 235100 -12034.5 -81.6582 3.34596 -81.6582 -11447.3 -78.5668 17.3285 -75.1823 -13147.3 GPRESSURE: 235100 301.555 11.7656 -69.0372 -43.141 476.53 -85.5723 21.2178 -32.1863 -1050.59 PRESSAVG: 235100 443.699 -8.81377 193.776 -8.81377 658.447 22.5655 213.365 30.1323 -1123.03 GPRESSAVG: 235100 440.717 -13.1483 190.259 -10.7803 666.772 28.7766 213.04 24.5449 -1123.97 ENERGY: 235100 6353.8935 12390.6690 5012.1225 258.1989 -113242.0369 1050.2768 2.6219 0.0000 35077.2731 -53096.9813 307.3253 -88174.2544 -52902.9671 309.1905 -12209.6917 -90.8334 456116.7197 -6.9605 -5.4937 SMD 235200 -9.60728 -13.943 4.12525 0 0 -381.874 PRESSURE: 235200 -12322.9 -176.201 125.365 -176.201 -11925.5 349.458 134.956 357.834 -14022.1 GPRESSURE: 235200 -129.871 -97.1846 76.5849 -60.4655 90.427 203.169 149.973 369.278 -1940.34 PRESSAVG: 235200 430.776 10.5462 36.8844 10.5462 719.29 44.0541 46.0149 47.5186 -1094.25 GPRESSAVG: 235200 437.064 13.1775 31.8215 14.4519 714.59 43.9493 55.725 52.954 -1087.43 ENERGY: 235200 6440.5874 12231.6528 4998.0607 253.4882 -113240.6225 950.4292 2.4783 0.0000 35233.3852 -53130.5406 308.6930 -88363.9258 -52948.7973 308.6103 -12756.8541 -659.9293 455744.0868 18.6061 21.4085 SMD 235300 -9.98921 -13.7686 4.35386 0 0 -461.64 PRESSURE: 235300 -11694.1 21.8503 180.066 21.8503 -10754.1 521.345 200.26 520.514 -12394.9 GPRESSURE: 235300 803.685 210.095 -108.11 56.7935 1284.62 341.114 156.895 213.408 -480.728 PRESSAVG: 235300 383.239 -77.9457 51.6031 -77.9457 711.735 31.6294 67.952 34.429 -1127.56 GPRESSAVG: 235300 382.136 -85.2074 48.0521 -83.4794 714.602 32.3076 68.548 23.1826 -1130.19 ENERGY: 235300 6362.0383 12229.5509 5012.1276 257.0178 -113293.3804 1357.1546 3.4031 0.0000 35000.1631 -53071.9249 306.6497 -88072.0880 -52885.5916 308.6199 -11614.3743 535.8581 455214.3006 -10.8631 -11.1519 SMD 235400 -9.97929 -13.7983 4.32936 0 0 -453.477 PRESSURE: 235400 -12256.2 -257.769 195.978 -257.769 -11721.6 -9.55094 215.854 -15.3931 -13526.2 GPRESSURE: 235400 -30.5585 -144.301 55.2037 50.2496 691.281 111.06 184.178 203.029 -1559.76 PRESSAVG: 235400 413.308 -113.478 113.211 -113.478 673.204 18.8231 132.685 16.0465 -1125.93 GPRESSAVG: 235400 407.818 -114.878 122.269 -109.559 671.363 24.4974 125.865 17.0435 -1121.18 ENERGY: 235400 6365.9267 12268.4503 4979.8844 226.7814 -113199.9364 1150.7612 3.2300 0.0000 35147.5523 -53057.3501 307.9410 -88204.9024 -52876.3541 308.7069 -12501.3343 -299.6807 455359.6669 -13.1408 -14.0009 SMD 235500 -9.49417 -13.5224 4.2763 0 0 -435.392 PRESSURE: 235500 -10873.9 -384.576 488.439 -384.576 -11062.5 9.27796 509.889 14.1167 -12800.7 GPRESSURE: 235500 1187.88 -153.068 509.371 -178.062 1111.99 144.896 390.622 142.864 -1019.95 PRESSAVG: 235500 464.383 -119.047 205.353 -119.047 549.219 34.7886 228.965 34.5392 -1088.87 GPRESSAVG: 235500 472.768 -109.779 206.952 -107.742 549.017 33.4748 234.73 33.117 -1088.91 ENERGY: 235500 6294.0630 12306.1639 4996.1445 243.6929 -113482.3218 1380.3460 3.4595 0.0000 35095.3346 -53163.1174 307.4835 -88258.4520 -52978.2449 308.6055 -11579.0135 426.6433 455164.7449 -25.0906 -22.3755 SMD 235600 -9.63838 -13.6843 4.09044 0 0 -371.169 PRESSURE: 235600 -11319.2 -53.9797 271.842 -53.9797 -11732 49.4989 291.633 52.2947 -13370.8 GPRESSURE: 235600 511.229 -62.8921 160.324 69.9879 620.045 28.0478 231.636 63.7449 -1199.64 PRESSAVG: 235600 472.606 -76.6991 105.455 -76.6991 547.943 23.3936 126.631 27.6244 -1002.25 GPRESSAVG: 235600 467.418 -71.0742 100.97 -86.5686 545.497 18.7896 116.248 37.6786 -1003.38 ENERGY: 235600 6278.7447 12323.6702 5014.5097 272.4258 -113482.1240 1131.4954 3.3294 0.0000 35293.9922 -53163.9566 309.2240 -88457.9488 -52977.5494 309.0868 -12140.6664 -22.7885 455854.3886 6.1000 3.1773 SMD 235700 -9.95606 -14.1468 4.16411 0 0 -397.112 PRESSURE: 235700 -11846.4 -324.618 -47.7075 -324.618 -11999.9 2.63783 -30.3132 7.29048 -13615 GPRESSURE: 235700 404.805 -310.742 -39.5708 -319.281 396.782 -19.4452 -124.348 -35.348 -1382.04 PRESSAVG: 235700 427.311 -124.653 111.417 -124.653 616.726 -93.7749 128.09 -90.6654 -1043.27 GPRESSAVG: 235700 427.026 -133.934 114.946 -125.954 621.611 -93.4112 123.574 -100.357 -1037.1 ENERGY: 235700 6375.2584 12395.3097 5014.5310 241.7592 -113409.6077 1121.5798 2.0927 0.0000 35016.8225 -53242.2545 306.7956 -88259.0769 -53054.6175 308.9607 -12487.1052 -193.4845 455172.7464 0.2558 3.8440 SMD 235800 -10.3204 -14.2289 4.22481 0 0 -418.546 PRESSURE: 235800 -11814.8 61.0357 30.5777 61.0357 -11705.3 -88.0922 44.6091 -81.4511 -13234.1 GPRESSURE: 235800 665.835 -112.317 -12.7127 100.632 640.755 -173.071 -66.4492 -1.46703 -1022.12 PRESSAVG: 235800 511.27 -182.519 102.67 -182.519 592.43 6.67725 117.728 15.879 -1066.67 GPRESSAVG: 235800 521.91 -184.599 104.83 -172.809 583.025 13.4379 121.145 8.25249 -1073.31 ENERGY: 235800 6381.5783 12319.6165 5039.6259 247.1708 -113417.8693 1067.7909 1.6069 0.0000 35146.3224 -53214.1577 307.9302 -88360.4801 -53033.1681 308.4146 -12251.4012 94.8234 455211.8218 12.3438 10.5434 SMD 235900 -9.94129 -13.8572 4.11084 0 0 -379.3 PRESSURE: 235900 -12010 -22.6112 174.628 -22.6112 -12131.9 -208.472 192.178 -208.336 -13610.2 GPRESSURE: 235900 324.581 -184.15 -35.317 -25.7263 241.115 -211.121 -49.895 -3.1604 -1449.8 PRESSAVG: 235900 540.066 -196.647 155.524 -196.647 555.697 -181.844 171.809 -179.791 -1089.51 GPRESSAVG: 235900 532.143 -189.028 142.056 -205.333 555.524 -189.834 167.349 -166.403 -1094.67 ENERGY: 235900 6437.7175 12245.0623 5034.4202 264.4193 -113488.4271 1131.8351 1.2623 0.0000 35235.5386 -53138.1718 308.7119 -88373.7104 -52960.0716 308.6899 -12584.0466 -294.7009 455552.3620 2.0847 -2.3340 SMD 236000 -9.8812 -13.9717 4.30528 0 0 -447.196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 236000 -11037.2 52.9199 203.221 52.9199 -11899.1 -241.429 223.39 -238.087 -12781.4 GPRESSURE: 236000 1011.46 -88.2193 9.34514 32.3509 554.716 -208.6 18.1631 -189.246 -530.97 PRESSAVG: 236000 571.048 -44.4798 156.009 -44.4798 433.314 -101.38 175.654 -97.6412 -988.707 GPRESSAVG: 236000 565.95 -46.9186 158.214 -39.0146 440.088 -101.107 175.803 -96.8706 -983.866 TIMING: 236000 CPU: 5380.48, 0.0227778/step Wall: 5380.48, 0.0227778/step, 36.4697 hours remaining, 175.324219 MB of memory 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 6427.8155 12229.8509 5040.4279 270.2917 -113774.6241 1317.1447 2.5382 0.0000 35408.6864 -53077.8688 310.2289 -88486.5552 -52895.9431 309.4841 -11905.9067 345.0698 454594.0119 5.2183 7.3909 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 -10.4693 -14.0566 4.53383 0 0 -526.939 PRESSURE: 236100 -11525.2 -234.599 239.87 -234.599 -11643.1 -28.2301 258.872 -23.3782 -13204.8 GPRESSURE: 236100 506.376 -167.312 146.609 -59.3755 698.793 -90.7138 160.577 -59.4861 -1099.96 PRESSAVG: 236100 495.749 -94.0668 143.087 -94.0668 610.357 -12.3164 162.755 -9.07599 -1095.04 GPRESSAVG: 236100 496.134 -96.004 143.749 -98.7929 617.701 -14.2827 167.875 -5.01517 -1096.34 ENERGY: 236100 6385.7295 12224.4300 5042.4587 265.1097 -113411.5762 1164.7102 3.6534 0.0000 35243.3175 -53082.1671 308.7800 -88325.4847 -52894.4370 309.8496 -12124.4028 35.0699 455492.4157 3.6892 5.8330 SMD 236200 -9.81519 -13.7774 4.19039 0 0 -407.977 PRESSURE: 236200 -11447.2 -237.852 290.007 -237.852 -11990 -53.2037 312.58 -52.5208 -13750.4 GPRESSURE: 236200 519.762 -88.1058 210.314 -110.819 545.008 -64.5738 348.393 -23.5275 -1506.71 PRESSAVG: 236200 569.163 -27.4352 99.1654 -27.4352 539.533 -19.8499 118.397 -15.7193 -1136.84 GPRESSAVG: 236200 566.657 -17.2518 101.118 -26.1289 535.757 -21.886 116.123 -19.4974 -1143.19 ENERGY: 236200 6468.0728 12167.5787 5050.5404 235.8239 -113425.2879 1088.2539 3.1995 0.0000 35272.5805 -53139.2382 309.0364 -88411.8187 -52955.7349 309.0895 -12395.8601 -147.3121 455154.6474 -9.3816 -13.5924 LDB: ============= START OF LOAD BALANCING ============== 5393.71 LDB: ============== END OF LOAD BALANCING =============== 5393.71 SMD 236300 -9.51612 -13.3238 4.24186 0 0 -426.204 PRESSURE: 236300 -11622.3 145.481 441.075 145.481 -11770.9 -171.058 462.529 -163.775 -13267.1 GPRESSURE: 236300 249.693 95.1596 364.557 101.521 497.796 -42.226 402.171 -3.77472 -1260.84 PRESSAVG: 236300 546.626 -80.5778 132.466 -80.5778 545.499 32.4087 154.369 34.0521 -1031.55 GPRESSAVG: 236300 549.305 -85.0034 148.53 -80.3423 542.821 46.5012 157.886 30.5961 -1031.77 ENERGY: 236300 6417.1808 12229.4617 5014.2873 252.6664 -113326.4159 1071.9669 2.6057 0.0000 35120.9871 -53217.2601 307.7082 -88338.2472 -53028.9857 308.9482 -12220.1084 -171.1182 455396.4848 20.1923 20.1176 LDB: ============= START OF LOAD BALANCING ============== 5395.99 LDB: TIME 5395.99 LOAD: AVG 1.56535 MAX 1.61275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.286 LDB: TIME 5395.99 LOAD: AVG 1.56535 MAX 1.61275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.286 LDB: ============== END OF LOAD BALANCING =============== 5395.99 SMD 236400 -9.65169 -13.2021 4.37827 0 0 -473.942 PRESSURE: 236400 -11255.8 -63.52 -167.009 -63.52 -11835.5 37.9714 -156.818 46.8016 -12762.4 GPRESSURE: 236400 702.663 -50.4978 -140.108 -37.6139 429.843 1.40345 -107.587 -39.4903 -667.52 PRESSAVG: 236400 472.881 -48.979 88.3717 -48.979 641.635 -31.7706 103.581 -24.6473 -1138.25 GPRESSAVG: 236400 474.607 -60.7839 75.0352 -53.5409 636.919 -45.0381 103.082 -11.6946 -1127.66 ENERGY: 236400 6383.0177 12286.6862 5036.9666 245.1540 -113687.5282 1309.9991 2.1872 0.0000 35224.3642 -53199.1532 308.6140 -88423.5174 -53013.2130 309.0472 -11951.2195 154.9954 454114.0663 -7.9112 -5.3764 SMD 236500 -9.37031 -13.2083 4.27367 0 0 -437.952 PRESSURE: 236500 -11542.3 -166.905 157.961 -166.905 -12087.3 -31.5296 171.464 -22.4256 -13548.8 GPRESSURE: 236500 552.886 -0.187065 38.172 -5.30766 384.548 35.6155 -49.3245 -8.30506 -1290.74 PRESSAVG: 236500 508.608 -28.7128 18.5168 -28.7128 518.164 6.54042 30.9709 15.9512 -1086.03 GPRESSAVG: 236500 508.156 -11.3175 12.9093 -25.3804 529.567 4.86548 31.973 4.83314 -1090.66 ENERGY: 236500 6374.7117 12322.5692 4974.5764 265.5208 -113451.3676 1252.1617 2.3389 0.0000 35064.8110 -53194.6779 307.2161 -88259.4889 -53014.1386 308.8236 -12392.8054 -117.7674 455420.9754 -19.7528 -17.6462 SMD 236600 -9.20368 -13.4123 4.27175 0 0 -437.63 PRESSURE: 236600 -11706.9 -313.363 301.754 -313.363 -11923 -252.139 317.264 -246.203 -13371.7 GPRESSURE: 236600 659.827 -222.99 96.5451 -176.48 608.656 -353.169 170.393 -12.0486 -878.573 PRESSAVG: 236600 475.331 -100.164 171.719 -100.164 532.073 71.861 185.243 78.841 -995.613 GPRESSAVG: 236600 487.436 -105.279 178.206 -102.959 532.271 70.5523 182.594 71.0604 -990.956 ENERGY: 236600 6361.5352 12165.5606 4953.2393 238.8228 -113641.4948 1365.0465 2.5925 0.0000 35339.0288 -53215.6690 309.6186 -88554.6978 -53026.6984 308.7857 -12333.8855 129.9699 455468.1864 3.9303 9.5836 SMD 236700 -9.61276 -13.3394 4.40365 0 0 -483.8 PRESSURE: 236700 -11420.5 -438.835 134.253 -438.835 -12216.3 -154.854 150.053 -143.099 -13299.8 GPRESSURE: 236700 758.633 -151.465 -156.826 -272.122 280.65 5.27169 -0.591965 24.3621 -1226.22 PRESSAVG: 236700 580.836 -150.324 85.3207 -150.324 580.057 101.539 101.294 107.587 -1086.61 GPRESSAVG: 236700 576.141 -144.046 78.4075 -149.742 568.488 105.171 113.151 117.119 -1092.43 ENERGY: 236700 6355.2598 12327.9444 5008.6286 258.7977 -113431.8549 1151.7476 2.6786 0.0000 35148.3603 -53178.4380 307.9481 -88326.7983 -52997.8826 308.9382 -12312.1913 -62.3109 456438.4227 24.7598 17.3998 SMD 236800 -9.76298 -13.6658 4.54658 0 0 -533.8 PRESSURE: 236800 -11883.9 -401.845 -6.43621 -401.845 -12155 142.709 1.37051 147.37 -13425.7 GPRESSURE: 236800 651.474 -238.794 -103.473 -147.774 579.286 -28.2431 137.696 -136.423 -1285.39 PRESSAVG: 236800 582.56 -104.337 66.0358 -104.337 491.21 35.2509 77.9729 42.4034 -1060.93 GPRESSAVG: 236800 579.758 -121.979 76.5517 -98.9174 493.356 32.6431 57.0607 40.2114 -1063.18 ENERGY: 236800 6368.3216 12203.9982 5027.4538 267.5457 -113366.9122 1149.0549 1.3463 0.0000 35180.0851 -53169.1066 308.2260 -88349.1918 -52981.3327 308.6788 -12488.2033 -18.2113 455600.2244 4.2789 3.3106 SMD 236900 -9.83658 -14.1536 4.44108 0 0 -497.499 PRESSURE: 236900 -12138.8 -229.479 -257.27 -229.479 -11512.2 55.91 -247.868 64.1483 -13074.5 GPRESSURE: 236900 518.937 -173.187 -50.855 -177.671 794.501 73.3974 -45.1124 76.202 -932.337 PRESSAVG: 236900 542.44 -101.457 28.11 -101.457 643.488 72.6203 35.6146 79.7022 -1205.7 GPRESSAVG: 236900 537.063 -106.595 29.6137 -94.0752 637.928 73.9041 50.2306 80.8112 -1200.66 ENERGY: 236900 6376.1106 12271.6782 5081.3201 232.9936 -113591.3295 1291.4808 1.9283 0.0000 35186.1924 -53149.6256 308.2795 -88335.8180 -52970.7324 308.9589 -12241.8110 127.0336 455846.3863 -6.5893 -8.5563 SMD 237000 -9.88892 -13.8455 4.07713 0 0 -371.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 237000 -11718.4 -233.921 -509.975 -233.921 -11739.2 265.382 -500.482 268.329 -13109.5 GPRESSURE: 237000 512.703 -92.6316 -118.961 -191.254 289 196.51 -153.371 210.48 -1045.94 PRESSAVG: 237000 593.354 -115.072 -3.74417 -115.072 498.263 111.161 5.01449 114.903 -1033.86 GPRESSAVG: 237000 591.595 -103.172 -2.88305 -110.11 500.535 103.223 1.04637 120.41 -1039.93 TIMING: 237000 CPU: 5403.23, 0.0227488/step Wall: 5403.23, 0.0227488/step, 36.417 hours remaining, 175.324219 MB of memory 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 6432.5259 12230.3545 5090.5750 262.4541 -113727.5004 1340.4562 2.8759 0.0000 35208.2051 -53160.0537 308.4724 -88368.2588 -52975.9051 308.7022 -12189.0058 -81.4111 454933.1594 19.2510 17.3989 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 -9.98995 -14.1889 4.21415 0 0 -419.357 PRESSURE: 237100 -11226.3 -30.9389 -85.6268 -30.9389 -11472.2 170.808 -78.8325 181.797 -13500.2 GPRESSURE: 237100 756.782 -170.205 95.218 -108.761 480.881 85.7805 45.1407 150.19 -1418.53 PRESSAVG: 237100 639.86 -112.949 -15.4451 -112.949 465.652 97.2425 -6.38956 103.283 -1004.41 GPRESSAVG: 237100 640.748 -106.482 -19.0446 -125.316 467.442 100.401 -1.49948 101.19 -998.949 ENERGY: 237100 6329.8385 12257.4608 5006.1790 244.5503 -113543.8554 1239.5011 1.6523 0.0000 35424.4301 -53040.2432 310.3668 -88464.6732 -52848.1784 309.3883 -12066.2223 -60.2885 455819.4877 33.6993 36.4135 SMD 237200 -10.6312 -14.2554 4.37793 0 0 -476.6 PRESSURE: 237200 -11485.6 -402.772 -100.954 -402.772 -11131.6 75.048 -88.6501 82.7381 -13147.2 GPRESSURE: 237200 927.589 -238.197 -44.9177 -180.359 814.137 42.4936 57.7214 14.3169 -857.088 PRESSAVG: 237200 577.971 -128.978 83.1188 -128.978 511.228 59.7713 94.4707 69.4824 -1111.61 GPRESSAVG: 237200 580.822 -133.592 82.8428 -119.713 514.037 68.3165 87.4434 65.275 -1106.88 ENERGY: 237200 6352.5224 12209.5836 5044.3923 254.5697 -113892.5083 1408.8360 2.5501 0.0000 35481.8995 -53138.1546 310.8703 -88620.0541 -52950.8874 309.8897 -11921.4869 294.8793 455032.8601 -7.4699 -4.0068 SMD 237300 -10.2375 -14.3719 4.1841 0 0 -409.613 PRESSURE: 237300 -10960.1 -218.326 -234.358 -218.326 -11534.7 -38.0849 -222.834 -29.9148 -13404.1 GPRESSURE: 237300 1057.03 -60.6458 -136.752 -66.7923 744.82 -172.763 106.346 92.6317 -1232.27 PRESSAVG: 237300 549.835 -161.56 86.5901 -161.56 602.625 18.4813 100.726 29.2827 -1156.83 GPRESSAVG: 237300 549.052 -159.645 82.5119 -164.495 607.417 17.732 100.145 37.7594 -1159.34 ENERGY: 237300 6413.3471 12221.4863 5054.3069 234.6914 -113618.4788 1474.3029 3.9568 0.0000 35049.3602 -53167.0271 307.0807 -88216.3873 -52985.9282 308.7869 -11966.3109 189.8615 455713.9853 -1.4550 -0.9571 SMD 237400 -10.681 -14.1078 4.36573 0 0 -473.058 PRESSURE: 237400 -11955.5 -300.417 380.984 -300.417 -11978.7 -113.488 395.193 -109.145 -13277.1 GPRESSURE: 237400 473.158 -139.866 339.392 -24.1139 534.649 -247.611 445.109 -143.237 -1181.73 PRESSAVG: 237400 630.671 -98.712 44.3783 -98.712 537.528 -27.4966 55.0126 -22.1179 -1102.96 GPRESSAVG: 237400 635.403 -105.379 39.9727 -97.9025 531.649 -30.0973 57.2722 -23.5 -1102.39 ENERGY: 237400 6449.3404 12162.3266 5032.7113 243.7892 -113611.6722 1271.2673 2.9196 0.0000 35259.0715 -53190.2463 308.9181 -88449.3178 -53005.6574 308.9515 -12403.7332 -57.9750 454700.0404 21.7450 21.5531 SMD 237500 -9.65882 -13.8118 4.28037 0 0 -443.751 PRESSURE: 237500 -10856.8 59.546 245.83 59.546 -11836.5 279.352 260.88 283.031 -12763.5 GPRESSURE: 237500 1098.92 68.2057 142.187 256.619 736.876 67.7903 98.6772 158.684 -852.38 PRESSAVG: 237500 550.779 -123.377 51.3624 -123.377 552.583 15.7283 66.9999 19.0577 -1127.51 GPRESSAVG: 237500 539.596 -130.984 62.5886 -123.98 561.051 14.4784 52.0567 26.6162 -1132.94 ENERGY: 237500 6259.0524 12311.9992 5039.8682 265.6733 -113680.3227 1476.4026 1.9645 0.0000 35169.9955 -53155.3671 308.1376 -88325.3626 -52966.8062 308.3629 -11818.9424 327.8056 456435.1893 -8.0479 -10.7655 SMD 237600 -9.20154 -13.2877 4.16972 0 0 -405.661 PRESSURE: 237600 -11631.8 -71.4374 -240.701 -71.4374 -12000.9 400.107 -233.941 400.742 -12929.6 GPRESSURE: 237600 610.182 63.7547 -146.676 -33.3826 395.422 326.435 20.608 200.175 -885.885 PRESSAVG: 237600 555.774 -156.976 0.888676 -156.976 467.667 59.4118 14.6808 61.3536 -1027.84 GPRESSAVG: 237600 554.904 -144.207 -7.24973 -164.88 470.696 62.7495 37.6462 52.0159 -1034.47 ENERGY: 237600 6512.2150 12234.2276 5048.0983 238.1713 -113777.7966 1450.4728 0.5668 0.0000 35184.2862 -53109.7585 308.2628 -88294.0447 -52927.6260 309.1017 -12187.4309 39.9062 457096.5947 -1.4680 -2.9559 SMD 237700 -8.81831 -13.1367 4.53184 0 0 -531.808 PRESSURE: 237700 -11772 -78.923 293.46 -78.923 -11801.9 -166.57 299.167 -161.681 -13195.1 GPRESSURE: 237700 245.315 -259.168 164.456 -70.1455 35.3066 -81.3584 82.395 -102.413 -1177.7 PRESSAVG: 237700 404.234 -99.1264 88.2427 -99.1264 506.161 49.4221 94.695 55.3861 -960.697 GPRESSAVG: 237700 410.006 -92.8965 99.1162 -89.7363 488.02 48.8954 93.4285 51.0578 -946.757 ENERGY: 237700 6459.1298 12305.6118 5051.3033 253.2724 -113403.4179 1253.7547 0.6869 0.0000 34964.6419 -53115.0172 306.3384 -88079.6591 -52925.9178 309.1797 -12256.3658 -299.0274 458031.7946 -16.7675 -16.2435 SMD 237800 -8.69938 -12.966 3.95784 0 0 -332.749 PRESSURE: 237800 -11715.2 -233.812 81.7215 -233.812 -11487.9 -91.2039 96.1282 -81.4536 -12607.7 GPRESSURE: 237800 338.27 -350.763 332.453 -193.134 431.647 168.138 51.8434 48.82 -967.477 PRESSAVG: 237800 445.788 -43.3438 27.9382 -43.3438 384.269 -5.14002 38.0678 3.46639 -929.513 GPRESSAVG: 237800 452.969 -49.2456 19.1185 -49.7265 391.726 -8.85382 38.5256 13.9734 -931.433 ENERGY: 237800 6332.7256 12348.1362 5014.4441 249.7435 -113292.6376 1132.0584 1.5676 0.0000 35217.0369 -52996.9254 308.5498 -88213.9623 -52802.6922 308.1683 -11936.9158 -65.8533 457205.2201 -33.1517 -28.9129 SMD 237900 -8.72924 -13.2392 3.77227 0 0 -268.628 PRESSURE: 237900 -11767.5 109.31 -223.07 109.31 -12078.6 193.842 -211.08 199.008 -12639.6 GPRESSURE: 237900 251.398 134.786 -24.3189 -91.989 218.64 163.266 -94.4718 44.2682 -830.653 PRESSAVG: 237900 486.034 -216.571 9.85888 -216.571 545.113 105.425 21.6027 111.655 -956.803 GPRESSAVG: 237900 491.878 -210.481 12.5736 -222.145 552.67 103.797 19.3429 98.0312 -967.324 ENERGY: 237900 6395.8077 12198.0666 5072.8952 239.0519 -113209.3136 1112.3612 2.8751 0.0000 35122.4132 -53065.8427 307.7207 -88188.2559 -52879.3623 308.8956 -12161.8965 -120.2051 456904.0985 24.7816 25.7411 SMD 238000 -9.02637 -12.9147 3.84904 0 0 -295.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 238000 -12166.7 323.413 74.9357 323.413 -11342.3 124.288 99.8926 123.027 -12894.3 GPRESSURE: 238000 417.403 -72.743 371.372 120.414 982.527 54.0981 209.551 41.7759 -717.604 PRESSAVG: 238000 416.239 -92.1381 209.793 -92.1381 512.776 -70.2475 228.099 -68.6511 -1032.85 GPRESSAVG: 238000 414.197 -111.002 200.872 -84.1763 508.488 -66.9395 231.598 -64.8531 -1019.3 TIMING: 238000 CPU: 5426.02, 0.0227929/step Wall: 5426.02, 0.0227929/step, 36.4813 hours remaining, 175.324219 MB of memory 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 6385.9204 12311.5643 5034.3391 250.5176 -113431.2729 1242.7445 4.5715 0.0000 35121.5396 -53080.0759 307.7131 -88201.6155 -52890.9171 307.9574 -12134.4324 227.4422 456778.8220 -34.6115 -32.2049 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 -9.41464 -13.587 4.33502 0 0 -464.823 PRESSURE: 238100 -12092.2 -135.625 125.27 -135.625 -11794.2 178.905 148.334 177.284 -13222.9 GPRESSURE: 238100 506.681 -75.7022 170.758 -230.814 404.716 99.6279 202.008 65.3227 -955.078 PRESSAVG: 238100 469.338 -131.171 114.809 -131.171 631.757 -35.5871 141.04 -34.334 -1038.72 GPRESSAVG: 238100 465.4 -118.201 116.018 -131.911 628.051 -30.021 130.091 -29.0831 -1047.83 ENERGY: 238100 6345.7169 12266.7954 5004.7320 250.8912 -113586.1679 1352.0938 3.2962 0.0000 35309.7752 -53052.8671 309.3623 -88362.6424 -52862.4991 309.1851 -12369.7816 -14.5605 456736.8229 20.7915 15.2080 SMD 238200 -9.86326 -13.3774 4.46591 0 0 -510.639 PRESSURE: 238200 -12318 129.127 258.86 129.127 -11859.9 -7.37957 284.87 -0.543105 -13166.7 GPRESSURE: 238200 182.16 58.3284 333.32 -104.37 259.195 35.8794 37.655 -16.8036 -975.417 PRESSAVG: 238200 484.69 -74.57 148.972 -74.57 695.95 -0.863823 173.572 3.64735 -1113.07 GPRESSAVG: 238200 481.383 -78.644 152.651 -72.4212 696.969 1.01105 182.596 -1.21311 -1114.44 ENERGY: 238200 6430.4244 12401.4608 5019.7860 255.7400 -113497.3273 1235.3656 3.5649 0.0000 35151.3298 -52999.6558 307.9741 -88150.9856 -52811.5702 308.8614 -12448.1835 -178.0207 457177.5942 22.5248 21.3056 SMD 238300 -9.91277 -13.798 4.53176 0 0 -533.864 PRESSURE: 238300 -11286.3 -397.542 4.1692 -397.542 -11412.2 -388.888 30.6804 -370.769 -13452.5 GPRESSURE: 238300 1017.21 -284.532 54.3084 -553.358 757.326 -159.754 100.571 -74.7713 -948.329 PRESSAVG: 238300 442.766 -154.861 161.534 -154.861 603.724 -28.3205 187.341 -15.5535 -1100.33 GPRESSAVG: 238300 438.998 -151.345 173.348 -163.6 606.485 -35.5953 179.96 -13.6827 -1095.18 ENERGY: 238300 6467.9448 12233.6260 4996.7970 254.0315 -113711.5641 1511.1369 4.6517 0.0000 35171.1790 -53072.1972 308.1480 -88243.3761 -52882.3346 308.8133 -12050.3441 275.4024 456997.6902 -17.9482 -16.5674 SMD 238400 -10.3877 -14.1211 4.32667 0 0 -462.964 PRESSURE: 238400 -11269.9 -434.095 -159.274 -434.095 -11716.5 -223.432 -139.657 -206.138 -14244.6 GPRESSURE: 238400 645.024 -440.527 -58.9618 -379.524 479.528 43.9928 -205.038 -60.3356 -1929.94 PRESSAVG: 238400 693.216 -174.457 175.882 -174.457 576.825 29.2991 199.691 46.0338 -1251.56 GPRESSAVG: 238400 698.416 -172.538 166.939 -162.622 578.576 29.9709 191.282 46.9164 -1260.83 ENERGY: 238400 6423.4410 12356.9133 5026.3752 246.1890 -113466.3704 1187.5176 3.0862 0.0000 35198.0602 -53024.7879 308.3835 -88222.8481 -52834.6562 309.0982 -12410.3444 -268.4639 457017.3585 6.1589 5.3891 SMD 238500 -10.5089 -14.4919 4.55337 0 0 -542.066 PRESSURE: 238500 -11570.5 -491.841 153.653 -491.841 -11258.5 -292.35 168.517 -274.454 -13553.6 GPRESSURE: 238500 221.676 -161.976 48.1854 -322.314 672.333 16.5474 55.1086 -72.3051 -1330.28 PRESSAVG: 238500 665.37 -284.399 81.8181 -284.399 644.417 0.0412738 98.7212 21.1211 -1257.57 GPRESSAVG: 238500 657.584 -286.175 89.7194 -292.416 645.366 -2.75179 104.837 18.9284 -1258.37 ENERGY: 238500 6401.5540 12300.0910 5071.9971 237.7598 -113621.0073 1363.9983 3.1892 0.0000 35212.1024 -53030.3154 308.5065 -88242.4178 -52840.0609 308.8755 -12127.5263 -145.4229 457249.9259 17.4043 14.8595 SMD 238600 -10.626 -14.1893 4.48704 0 0 -519.369 PRESSURE: 238600 -10950.7 -639.753 637.286 -639.753 -10431.1 185.327 649.486 208.37 -13339.1 GPRESSURE: 238600 1070.85 -320.988 458.083 -329.787 1319.77 203.508 345.059 260.407 -1111.65 PRESSAVG: 238600 511.176 -192.472 199.026 -192.472 790.28 -48.8164 213.199 -28.722 -1315.21 GPRESSAVG: 238600 526.722 -196.644 193.974 -184.649 788.587 -42.7413 214.575 -37.3591 -1306.19 ENERGY: 238600 6395.1720 12255.3029 5058.8698 237.6247 -113670.9568 1428.7026 5.0835 0.0000 35357.0295 -52933.1718 309.7763 -88290.2013 -52744.4382 309.0724 -11573.6199 426.3229 456852.1623 -4.5854 3.0410 SMD 238700 -10.6897 -14.3425 4.17018 0 0 -409.641 PRESSURE: 238700 -11511.5 -291.842 104.564 -291.842 -10719.2 260.975 118.39 276.54 -12540 GPRESSURE: 238700 736.786 -81.9314 40.6369 140.697 1146.21 181.513 99.4053 185.878 -795.454 PRESSAVG: 238700 585.916 -155.079 125.735 -155.079 777.523 71.6913 140.63 90.698 -1404.04 GPRESSAVG: 238700 586.789 -145.285 130.017 -161.359 773.861 64.5609 135.386 92.3895 -1401.55 ENERGY: 238700 6339.0198 12212.3480 5026.6813 248.3003 -113348.2397 1250.0651 3.9104 0.0000 35295.7512 -52972.1637 309.2394 -88267.9148 -52779.0711 309.1540 -11590.2125 362.5138 457445.2162 -13.5325 -13.6338 SMD 238800 -10.2415 -14.1219 4.23671 0 0 -433.1 PRESSURE: 238800 -11911 -637.144 376.348 -637.144 -11597.7 56.709 392.463 60.9587 -13716.6 GPRESSURE: 238800 777.192 -245.194 250.503 -227.182 715.197 -15.6109 157.758 114.262 -1150.3 PRESSAVG: 238800 544.031 -216.856 238.016 -216.856 501.118 37.3573 252.765 49.3359 -1082.37 GPRESSAVG: 238800 540.111 -213.82 221.794 -218.226 506.591 31.4599 256.042 55.6045 -1093.49 ENERGY: 238800 6459.5233 12194.0218 5005.8704 262.1867 -113760.5888 1427.8626 2.5682 0.0000 35433.3030 -52975.2530 310.4446 -88408.5559 -52785.2665 310.0737 -12408.4327 114.0307 456545.2013 -12.4059 -15.5948 SMD 238900 -10.4785 -14.0095 4.1911 0 0 -417.604 PRESSURE: 238900 -12330.8 -493.22 239.247 -493.22 -11571.2 152.427 249.17 154.844 -13928.2 GPRESSURE: 238900 394.018 -191.648 181.254 -406.654 529.087 12.2661 297.436 150.274 -1342.45 PRESSAVG: 238900 536.38 -258.446 238.959 -258.446 704.482 93.2576 252.614 95.5518 -1196.6 GPRESSAVG: 238900 532.109 -269.391 254.216 -264.488 710.815 105.205 259.608 91.5294 -1193.78 ENERGY: 238900 6519.6860 12284.0514 4979.6349 247.9672 -113282.6034 1154.1826 1.7506 0.0000 35099.2497 -52996.0812 307.5178 -88095.3309 -52810.9192 309.4173 -12610.0738 -139.7813 456881.1612 14.7524 16.3804 SMD 239000 -9.69081 -13.9051 4.24827 0 0 -437.81 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 239000 -12283.2 -427.373 183.951 -427.373 -11403.2 -407.9 185.605 -393.768 -13421.1 GPRESSURE: 239000 375.428 -256.616 31.6785 -253.078 647.98 -395.119 -88.7976 -98.639 -1249.95 PRESSAVG: 239000 515.225 -242.657 252.018 -242.657 682.49 -101.077 255.799 -91.712 -1131.73 GPRESSAVG: 239000 514.248 -237.687 248.959 -237.298 670.884 -101.374 246.86 -78.0856 -1132.4 TIMING: 239000 CPU: 5448.91, 0.0228865/step Wall: 5448.91, 0.0228865/step, 36.6248 hours remaining, 175.324219 MB of memory 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 6433.8857 12251.2628 5023.9803 242.3278 -113627.9373 1341.2569 1.4816 0.0000 35346.9099 -52986.8324 309.6876 -88333.7423 -52800.8966 309.3627 -12369.1678 -75.5132 456127.1633 21.9936 17.5772 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 -9.71564 -13.4557 4.03647 0 0 -364.579 PRESSURE: 239100 -11182.7 30.4205 264.158 30.4205 -11700.3 196.721 266.471 208.882 -13505.8 GPRESSURE: 239100 906.599 -39.5701 232.593 121.721 703.304 155.354 307.822 -21.3871 -1281.34 PRESSAVG: 239100 531.385 -170.243 236.382 -170.243 662.646 -15.2828 237.683 -3.93557 -1076.62 GPRESSAVG: 239100 528.147 -170.14 243.707 -177.401 660.351 -12.3363 241.873 -13.2939 -1078.23 ENERGY: 239100 6402.8430 12235.2898 5032.6045 261.8665 -113333.5912 1294.2676 2.2439 0.0000 35077.1095 -53027.3664 307.3238 -88104.4760 -52838.1648 309.7727 -12129.5944 109.5215 456536.4709 39.1361 36.7575 SMD 239200 -10.2188 -14.2356 4.32909 0 0 -466.584 PRESSURE: 239200 -11566.2 -516.366 223.485 -516.366 -11873.6 201.821 222.607 216.115 -13044.8 GPRESSURE: 239200 307.194 -397.07 189.471 -261.868 450.036 288.934 257.488 153.412 -1329.57 PRESSAVG: 239200 473.248 -131.524 194.638 -131.524 657.222 -58.6352 196.167 -47.7128 -1143.61 GPRESSAVG: 239200 474.603 -138.03 188.851 -119.457 664.307 -63.9576 199.979 -58.68 -1138.95 ENERGY: 239200 6416.0722 12276.5001 4951.3998 223.0684 -113495.3587 1203.9775 1.3223 0.0000 35259.9174 -53163.1010 308.9255 -88423.0184 -52980.9383 309.3647 -12161.5160 -190.7805 456328.8595 -4.3810 -0.0135 SMD 239300 -10.3366 -14.3623 4.47456 0 0 -517.466 PRESSURE: 239300 -11143.8 -494.73 -11.9105 -494.73 -11445.4 -91.56 -18.7018 -83.6938 -12646.5 GPRESSURE: 239300 769.114 -220.453 119.222 -418.43 581.969 31.9636 39.7528 142.913 -951.367 PRESSAVG: 239300 498.87 -144.026 144.003 -144.026 709.927 -68.624 139.52 -58.396 -1223.12 GPRESSAVG: 239300 499.443 -143.832 139.013 -137.379 706.87 -61.8854 148.151 -46.6318 -1227.3 ENERGY: 239300 6393.6410 12270.0359 5036.4823 223.9821 -113376.1150 1114.0690 1.6293 0.0000 35270.7116 -53065.5639 309.0200 -88336.2754 -52881.2707 308.8581 -11745.2130 133.2389 456845.1869 -4.7730 -6.9944 SMD 239400 -10.6009 -14.416 4.41829 0 0 -498.266 PRESSURE: 239400 -11945.8 87.0438 394.198 87.0438 -11800.4 136.338 394.275 139.113 -13481.8 GPRESSURE: 239400 542.262 100.09 269.743 7.38487 420.866 103.218 222.173 -240.193 -1511.53 PRESSAVG: 239400 633.034 -100.662 213.764 -100.662 665.094 15.6411 209.722 21.1011 -1288.52 GPRESSAVG: 239400 634.536 -98.5044 218.046 -106.339 663.443 18.9294 199.205 16.8209 -1283.5 ENERGY: 239400 6455.8600 12202.0911 5037.3663 271.4382 -113571.6642 1224.5731 0.9672 0.0000 35307.7972 -53071.5709 309.3450 -88379.3681 -52887.7075 309.2984 -12409.3575 -182.8023 456534.7909 3.2013 4.8277 SMD 239500 -10.6217 -14.1381 4.21403 0 0 -427.655 PRESSURE: 239500 -11213.5 228.07 78.9191 228.07 -12124.5 -71.3839 93.0784 -73.6865 -13248.6 GPRESSURE: 239500 704.677 15.7151 -13.7031 21.6829 433.919 -72.1312 236.131 -88.8155 -1295.82 PRESSAVG: 239500 669.674 -71.8194 157.956 -71.8194 655.976 7.06274 165.133 8.2234 -1313.11 GPRESSAVG: 239500 671.09 -70.2615 161.235 -83.7054 657.447 4.52766 169.739 14.2782 -1317.5 ENERGY: 239500 6415.3468 12220.7568 4997.1663 237.8470 -113338.1382 1135.1250 0.9289 0.0000 35158.7130 -53172.2545 308.0388 -88330.9675 -52984.1854 309.3587 -12195.5380 -52.4065 456366.4971 4.1817 3.6781 SMD 239600 -10.1503 -13.8431 4.18303 0 0 -417.231 PRESSURE: 239600 -11360 108.315 -50.7671 108.315 -12275.7 -180.529 -31.2441 -180.739 -13833.7 GPRESSURE: 239600 308.619 92.6098 54.5882 63.5333 -12.709 -162.09 -122.273 -94.9767 -1657.05 PRESSAVG: 239600 671.838 7.17494 121.438 7.17494 533.052 6.98644 136.418 4.68573 -1294.55 GPRESSAVG: 239600 668.008 9.61723 123.021 7.7512 541.335 -7.99689 133.59 1.96113 -1290.18 ENERGY: 239600 6493.1169 12209.1237 4958.7371 260.1789 -113137.3944 1139.6373 2.3382 0.0000 35036.1745 -53038.0878 306.9652 -88074.2623 -52848.6460 308.6959 -12489.7791 -453.7140 456597.2456 -29.8861 -26.9440 SMD 239700 -10.2114 -14.0608 4.20684 0 0 -425.852 PRESSURE: 239700 -11187.5 372.764 75.7525 372.764 -11835.4 -51.5222 90.9501 -48.0148 -13550.9 GPRESSURE: 239700 1042.83 155.025 7.0735 150.852 1003.83 91.2962 29.6111 157.486 -1221.39 PRESSAVG: 239700 728.93 -15.2627 71.7118 -15.2627 543.733 -46.8182 89.0566 -45.0053 -1337 GPRESSAVG: 239700 729.443 -23.8247 68.0327 -12.0559 537.828 -37.6882 87.4084 -44.4851 -1323.79 ENERGY: 239700 6412.8215 12237.1420 5035.0367 250.3504 -113362.1693 1272.9273 2.1577 0.0000 35113.2486 -53038.4849 307.6404 -88151.7336 -52850.5240 308.8362 -12191.2457 275.0884 455840.2534 -21.4454 -18.8405 SMD 239800 -10.4342 -13.8566 4.34888 0 0 -475.541 PRESSURE: 239800 -11813.2 51.2395 12.4047 51.2395 -12166.6 -8.85785 24.8989 4.56204 -13280.9 GPRESSURE: 239800 471.814 -22.7688 182.018 32.8316 572.338 -69.7763 20.6443 1.08694 -1040.48 PRESSAVG: 239800 661.806 -28.2687 102.623 -28.2687 588.341 -7.77738 117.419 0.159443 -1202.45 GPRESSAVG: 239800 665.028 -27.6168 97.188 -23.9457 594.437 -6.23746 125.287 8.47021 -1217.53 ENERGY: 239800 6374.3109 12284.4002 4987.5809 230.8456 -113288.7053 1171.5606 2.6822 0.0000 35173.3056 -53064.0194 308.1666 -88237.3250 -52875.2458 309.1170 -12420.2589 1.2226 455946.9995 15.8977 13.9766 SMD 239900 -10.4003 -13.491 4.23461 0 0 -436.191 PRESSURE: 239900 -12000.1 -22.6046 244.548 -22.6046 -11815.8 -4.32407 265.406 -2.27072 -13177.4 GPRESSURE: 239900 140.948 92.2871 217.817 -158.394 528.874 -339.035 123.183 -151.403 -1017.12 PRESSAVG: 239900 485.194 -70.4033 118.108 -70.4033 567.128 109.659 132.928 116.273 -1148.19 GPRESSAVG: 239900 491.242 -61.9719 121.368 -72.3497 550.169 108.675 121.623 101.988 -1150.77 ENERGY: 239900 6345.9892 12190.0274 5003.7847 245.0161 -113340.1666 1065.7906 2.7452 0.0000 35404.2271 -53082.5863 310.1898 -88486.8135 -52894.1000 309.3171 -12331.0949 -115.7663 455810.4649 -31.9561 -36.4517 SMDTITLE: TS CURRENT_POSITION FORCE SMD 240000 -10.2545 -13.4111 4.10324 0 0 -390.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 240000 -11886.8 129.119 369.757 129.119 -11412.3 29.4196 390.332 22.4586 -13834.7 GPRESSURE: 240000 409.318 46.6126 110.885 137.7 958.464 -84.9337 261.385 -115.45 -1578.18 PRESSAVG: 240000 571.792 39.3698 86.8927 39.3698 663.524 71.3194 107.114 68.8846 -1222.15 GPRESSAVG: 240000 573.856 36.0002 80.3227 39.7948 670.639 68.3217 116.639 72.3596 -1214.07 TIMING: 240000 CPU: 5471.78, 0.0228669/step Wall: 5471.78, 0.0228669/step, 36.587 hours remaining, 175.324219 MB of memory 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 6358.8016 12346.2487 5010.3786 245.6818 -113520.6294 1230.0061 2.6679 0.0000 35222.0499 -53104.7947 308.5937 -88326.8447 -52925.9892 309.5248 -12377.9593 -70.1319 455471.2412 4.3899 10.1401 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 -10.3959 -13.7397 4.08228 0 0 -383.969 PRESSURE: 240100 -11785.9 -41.7178 508.305 -41.7178 -11718.4 226.521 525.976 230.96 -13199.3 GPRESSURE: 240100 479.662 88.7278 439.023 9.36068 594.835 46.1632 457.313 125.335 -1165.49 PRESSAVG: 240100 542.178 -135.782 170.235 -135.782 733.493 144.744 189.158 139.264 -1186.72 GPRESSAVG: 240100 530.37 -131.261 169.647 -130.147 736.472 145.657 179.817 145.449 -1190.81 ENERGY: 240100 6449.1400 12120.2947 5059.9503 258.1143 -113156.4083 1108.4521 1.4454 0.0000 35081.5826 -53077.4290 307.3630 -88159.0115 -52892.9987 308.6194 -12234.5245 -30.3314 455866.1949 29.6513 25.3433 SMD 240200 -10.4258 -13.1883 4.06939 0 0 -379.839 PRESSURE: 240200 -11255.7 -310.099 229.678 -310.099 -11461 587.918 240.744 587.993 -13246.6 GPRESSURE: 240200 859.091 -25.1495 354.752 -120.931 816.69 213.321 419.855 306.939 -861.116 PRESSAVG: 240200 591.798 -163.903 159.24 -163.903 592.455 132.275 174.402 138.808 -1250.23 GPRESSAVG: 240200 584.409 -165.256 169.266 -167.08 593.084 139.211 177.216 133.486 -1252.51 ENERGY: 240200 6374.4576 12190.0511 4987.8721 253.5127 -113236.9325 1137.8008 1.9279 0.0000 35147.8705 -53143.4398 307.9438 -88291.3103 -52957.4500 308.6643 -11987.7376 271.5550 455909.8269 -21.9915 -25.0063 LDB: ============= START OF LOAD BALANCING ============== 5484.99 LDB: ============== END OF LOAD BALANCING =============== 5484.99 SMD 240300 -10.1747 -13.6039 4.15184 0 0 -408.829 PRESSURE: 240300 -12014.6 -225.225 250.972 -225.225 -12165.7 191.455 261.375 202.156 -13644.3 GPRESSURE: 240300 340.356 -116.243 140.306 -113.642 208.563 -38.1612 315.281 55.0049 -1607.08 PRESSAVG: 240300 539.087 -127.108 160.128 -127.108 627.784 115.938 171.188 124.279 -1077.59 GPRESSAVG: 240300 550.041 -132.447 163.348 -131.755 627.744 105.658 178.875 119.863 -1088.5 ENERGY: 240300 6336.9939 12124.9485 4959.3631 232.9714 -113148.7253 983.2199 1.3397 0.0000 35353.5459 -53156.3429 309.7458 -88509.8888 -52958.0283 309.1538 -12608.1715 -352.7191 455909.5522 29.7610 29.7614 LDB: ============= START OF LOAD BALANCING ============== 5487.28 LDB: TIME 5487.28 LOAD: AVG 1.55907 MAX 1.61859 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28344 LDB: TIME 5487.28 LOAD: AVG 1.55907 MAX 1.61859 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28344 LDB: ============== END OF LOAD BALANCING =============== 5487.28 SMD 240400 -10.1148 -13.7921 4.16457 0 0 -413.596 PRESSURE: 240400 -11509.1 -430.553 277.17 -430.553 -11597.3 554.4 289.849 564.56 -13356.5 GPRESSURE: 240400 732.669 -205.32 145.879 -207.162 658.302 309.056 40.9695 497.534 -1317.95 PRESSAVG: 240400 484.613 -81.4564 179.05 -81.4564 674.344 245.888 190.644 255.233 -1198.35 GPRESSAVG: 240400 481.947 -83.7122 172.954 -70.0433 676.711 242.294 186.271 258.556 -1197.03 ENERGY: 240400 6450.7015 12161.1728 4986.6575 255.3864 -113548.4690 1408.9090 1.4495 0.0000 35110.9743 -53173.2180 307.6205 -88284.1924 -52987.2986 308.8259 -12154.3031 24.3398 455127.4880 -13.1325 -12.7897 SMD 240500 -10.1408 -13.7047 4.19977 0 0 -426.172 PRESSURE: 240500 -11759.1 -216.399 47.8188 -216.399 -12265.4 524.192 59.0311 530.235 -12872.7 GPRESSURE: 240500 635.505 -164.207 68.7338 -216.309 413.802 354.438 16.051 329.987 -1102.34 PRESSAVG: 240500 540.282 -101.662 123.892 -101.662 607.602 220.936 135.647 229.153 -1168.82 GPRESSAVG: 240500 542.799 -95.6055 120.713 -105.829 596.743 222.305 137.143 227.411 -1153.43 ENERGY: 240500 6448.9260 12260.9316 5015.4128 238.7264 -113494.3612 1117.6027 1.6354 0.0000 35195.9676 -53215.1587 308.3652 -88411.1263 -53026.5156 308.1886 -12299.0809 -17.6782 454966.4739 -6.9796 -4.6285 SMD 240600 -9.9742 -13.5492 4.19817 0 0 -425.966 PRESSURE: 240600 -11635.7 -301.053 316.481 -301.053 -11874 241.981 326.177 254.048 -12584.6 GPRESSURE: 240600 769.269 -244.139 256.2 -226.165 544.661 171.605 110.279 162.312 -1035.99 PRESSAVG: 240600 415.08 -176.937 45.2423 -176.937 522.187 178.133 56.6145 187.257 -959.621 GPRESSAVG: 240600 419.85 -182.914 48.7807 -173.25 530.069 175.358 52.7715 198.238 -971.147 ENERGY: 240600 6268.4390 12311.5541 5024.0568 252.5038 -113519.2351 1334.5658 2.3385 0.0000 35107.8031 -53217.9740 307.5927 -88325.7772 -53029.8605 308.4187 -12031.4218 92.6482 454994.8457 -7.4512 -7.0761 SMD 240700 -9.97388 -13.7641 4.56462 0 0 -553.615 PRESSURE: 240700 -11641.6 -191.674 -161.091 -191.674 -11562 -76.2725 -152.717 -60.4109 -13016 GPRESSURE: 240700 595.331 -138.38 -175.094 3.57435 490.851 35.379 -60.5521 -74.5319 -1158.13 PRESSAVG: 240700 417.633 -176.648 165.048 -176.648 518.162 116.468 175.166 130.933 -931.07 GPRESSAVG: 240700 410.623 -172.077 158.034 -180.754 512.56 126.321 190.981 124.325 -919.169 ENERGY: 240700 6382.4348 12287.2191 5000.9307 275.3532 -113338.4944 1056.2712 1.3714 0.0000 35073.3167 -53261.5974 307.2906 -88334.9141 -53081.4077 308.1595 -12073.2173 -23.9818 455104.6424 1.5752 1.3379 SMD 240800 -10.2466 -13.814 4.22036 0 0 -434.37 PRESSURE: 240800 -11725.1 -379.694 157.524 -379.694 -11368.8 21.8306 178.143 40.361 -12442.7 GPRESSURE: 240800 468.578 -214.866 324.851 -302.826 862.024 77.1551 393.868 63.465 -662.243 PRESSAVG: 240800 334.656 -125.414 150.804 -125.414 506.498 94.6238 165.283 107.627 -913.635 GPRESSAVG: 240800 334.031 -120.992 163.218 -126.07 510.679 97.2925 152.041 107.202 -917.703 ENERGY: 240800 6398.7018 12288.2768 5004.8909 248.5551 -113451.7612 1293.4047 4.0147 0.0000 35029.2073 -53184.7100 306.9041 -88213.9173 -53008.3248 308.2111 -11845.5156 222.7864 456181.6255 -24.1603 -24.3310 SMD 240900 -10.2739 -14.267 4.25294 0 0 -446.034 PRESSURE: 240900 -12337.3 -531.2 27.5941 -531.2 -11694.7 9.17004 53.3246 24.4447 -13039.9 GPRESSURE: 240900 -38.6825 -445.266 107.75 -401.399 578.33 103.517 204.321 106.37 -947.502 PRESSAVG: 240900 405.753 -256.068 108.708 -256.068 624.464 76.7464 132.817 93.1941 -1060.35 GPRESSAVG: 240900 416.369 -258.402 104.434 -257.239 622.743 73.1743 126.103 87.5851 -1061.4 ENERGY: 240900 6307.6339 12347.2119 5042.9694 273.8153 -113299.4088 1166.4629 3.9371 0.0000 35029.7890 -53127.5893 306.9092 -88157.3783 -52943.5868 308.7204 -12357.3267 -135.9517 456241.6635 -10.0439 -7.4278 SMD 241000 -10.46 -14.3555 4.48772 0 0 -527.942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 241000 -12373.4 -53.2659 268.447 -53.2659 -11938.8 -26.565 286.457 -21.2878 -13019.4 GPRESSURE: 241000 248.955 -174.382 1.34949 -279.464 439.705 137.306 -27.5573 -74.0399 -958.053 PRESSAVG: 241000 419.663 -255.51 133.193 -255.51 707.777 -30.535 155.952 -18.814 -1048.28 GPRESSAVG: 241000 417.953 -257.028 133.868 -262.819 711.845 -32.2189 158.763 -12.5562 -1046.15 TIMING: 241000 CPU: 5494.58, 0.0228074/step Wall: 5494.58, 0.0228074/step, 36.4855 hours remaining, 175.324219 MB of memory 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 6461.6795 12223.8090 5014.9585 255.6156 -113412.8197 1233.2223 2.9170 0.0000 35103.5440 -53117.0739 307.5554 -88220.6179 -52934.5737 308.9238 -12443.8565 -89.7978 455715.8928 26.3853 27.8821 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 -10.4184 -14.1752 4.77225 0 0 -627.134 PRESSURE: 241100 -11812.2 -92.3715 310.838 -92.3715 -11516.2 340.778 336.225 344.269 -13030.2 GPRESSURE: 241100 621.268 -258.758 87.582 -82.3093 608.442 225.716 314.382 426.193 -1082.17 PRESSAVG: 241100 475.634 -98.2458 171.134 -98.2458 611.849 155.337 193.461 155.038 -1107.98 GPRESSAVG: 241100 470.399 -103.05 161.386 -95.7292 605.269 156.344 207.321 164.333 -1106.2 ENERGY: 241100 6332.7263 12322.2529 4984.6131 232.1160 -113644.5763 1501.9826 2.9120 0.0000 35184.0575 -53083.9160 308.2608 -88267.9734 -52896.7158 309.6721 -12119.5274 49.1803 455300.6154 -6.8328 -10.1793 SMD 241200 -10.7046 -13.7285 4.65133 0 0 -585.476 PRESSURE: 241200 -12145.3 -433.739 -302.409 -433.739 -11502.1 342.686 -278.6 337.583 -13166.1 GPRESSURE: 241200 457.449 -618.198 -62.2954 -374.026 660.407 95.8457 -137.601 170.209 -912.31 PRESSAVG: 241200 513.879 -164.318 76.9628 -164.318 641.695 122.361 100.352 124.237 -1195.29 GPRESSAVG: 241200 519.845 -161.008 89.1343 -166.677 642.167 118.515 98.9103 111.159 -1200.43 ENERGY: 241200 6292.8869 12365.5817 5062.1591 240.6289 -113327.9458 1120.9013 2.3367 0.0000 35135.0291 -53108.4220 307.8313 -88243.4510 -52922.5962 309.1435 -12271.1717 68.5154 456193.6694 -13.2374 -12.8057 SMD 241300 -10.2095 -13.741 4.48939 0 0 -529.566 PRESSURE: 241300 -12009.9 -160.112 -29.7825 -160.112 -12087.6 198.339 -11.3868 182.261 -13124.4 GPRESSURE: 241300 283.641 -264.564 180.548 -171.497 111.9 26.1068 335.605 89.2414 -928.124 PRESSAVG: 241300 476.063 -166.649 67.9243 -166.649 628.347 34.1871 87.226 22.1131 -1063.69 GPRESSAVG: 241300 473.213 -153.882 63.5423 -162.28 623.592 45.38 76.6665 21.317 -1055.8 ENERGY: 241300 6356.0229 12347.0725 5023.0663 271.8481 -113359.4147 1134.8954 2.7348 0.0000 35249.9414 -52973.8332 308.8381 -88223.7747 -52790.0431 309.6025 -12407.2870 -177.5277 455715.3244 13.5740 13.6695 SMD 241400 -9.93314 -13.3943 4.29382 0 0 -461.972 PRESSURE: 241400 -12065 -353.516 -270.011 -353.516 -11232.4 335.953 -245.817 324.388 -12924.7 GPRESSURE: 241400 92.3519 -347.718 -91.6104 -433.564 488.764 116.416 -244.39 288.193 -1123.78 PRESSAVG: 241400 496.598 -144.929 122.996 -144.929 668.762 101.54 144.608 85.5513 -1100.01 GPRESSAVG: 241400 489.362 -162.371 121.099 -138.815 673.616 95.9448 150.878 97.9745 -1103.92 ENERGY: 241400 6470.2244 12403.3887 5020.6416 245.8441 -113057.3214 960.3997 3.2289 0.0000 34996.9783 -52956.6157 306.6218 -87953.5940 -52771.0757 309.7407 -12074.0001 -180.8867 455589.9523 21.7851 19.6844 SMD 241500 -10.0288 -13.6585 4.30612 0 0 -466.594 PRESSURE: 241500 -11663.5 -375.891 236.31 -375.891 -11373.2 231.963 247.848 229.525 -12611 GPRESSURE: 241500 631.138 -167.22 202.838 -299.024 791.919 107.253 215.841 153.679 -708.324 PRESSAVG: 241500 442.788 -116.22 65.1442 -116.22 568.501 145.531 85.8188 138.605 -1018.82 GPRESSAVG: 241500 448.627 -108.292 73.0685 -122.283 584.332 152.447 87.2377 130.256 -1027.39 ENERGY: 241500 6430.5279 12266.5163 5049.0300 273.2159 -113417.4222 1154.6889 1.1107 0.0000 35364.4025 -52877.9299 309.8409 -88242.3324 -52698.6552 309.3501 -11882.5385 238.2441 454194.9091 -2.5107 1.8550 SMD 241600 -10.1334 -13.8286 4.364 0 0 -487.046 PRESSURE: 241600 -12744.7 -640.942 246.517 -640.942 -11316.4 450.595 257.452 447.475 -13547.9 GPRESSURE: 241600 -154.707 -441.078 66.6834 -308.297 723.047 383.062 -34.0708 312.102 -1370.21 PRESSAVG: 241600 387.254 -164.521 86.5779 -164.521 718.328 165.527 94.2373 164.499 -1111.04 GPRESSAVG: 241600 399.936 -163.248 84.9403 -163.837 706.437 149.826 93.5063 156.457 -1101.1 ENERGY: 241600 6421.8020 12353.1907 5035.3731 251.6346 -113284.6636 1094.3151 1.7848 0.0000 35326.1139 -52800.4493 309.5054 -88126.5632 -52612.9668 310.5748 -12536.3351 -267.2894 455358.4005 -1.8199 1.7578 SMD 241700 -10.1385 -14.1659 4.39735 0 0 -498.981 PRESSURE: 241700 -12042.2 -134.727 445.064 -134.727 -11757.3 -175.267 455.167 -172.058 -13109.5 GPRESSURE: 241700 330.398 -54.6434 345.521 57.6716 679.718 -195.796 233.551 -103.199 -842.089 PRESSAVG: 241700 333.397 -258.783 64.964 -258.783 593.01 69.9408 75.2664 70.4488 -921.158 GPRESSAVG: 241700 323.418 -259.97 59.3714 -262.293 587.035 74.8053 69.0005 80.6104 -926.786 ENERGY: 241700 6416.6795 12312.8820 5038.8414 237.9397 -113495.8463 1276.8558 1.3303 0.0000 35359.4488 -52851.8687 309.7975 -88211.3175 -52665.3399 310.4627 -12303.0158 56.0086 454541.6265 1.7497 -5.4442 SMD 241800 -10.5094 -14.2224 4.53059 0 0 -545.615 PRESSURE: 241800 -11727.9 -241.042 -8.81733 -241.042 -11618 186.16 2.21896 188.601 -13199.9 GPRESSURE: 241800 629.998 -227.35 208.03 -276.695 672.719 -228.59 31.6265 73.6555 -1035.43 PRESSAVG: 241800 569.072 -145.268 184.068 -145.268 493.674 -11.8906 195.647 -9.16336 -1102.61 GPRESSAVG: 241800 566.421 -153.958 184.677 -142.114 496.609 -12.3636 195.732 -11.275 -1101.29 ENERGY: 241800 6487.7092 12262.8332 5014.1468 249.9130 -113262.0127 1098.9753 0.9283 0.0000 35158.4778 -52989.0291 308.0367 -88147.5068 -52802.3639 309.2728 -12181.9373 89.0947 455452.7658 -13.2886 -12.7547 SMD 241900 -10.5568 -14.1293 4.63142 0 0 -580.989 PRESSURE: 241900 -11335.1 337.881 -0.566531 337.881 -10890.1 129.573 6.20378 123.279 -12453.5 GPRESSURE: 241900 731.054 93.4878 -88.5857 102.642 1171.53 -105.256 -88.3457 -99.1517 -467.526 PRESSAVG: 241900 457.064 -89.4186 63.0012 -89.4186 665.721 82.4579 70.7857 80.901 -1181.87 GPRESSAVG: 241900 452.892 -92.2801 70.2692 -92.2556 674.085 85.1257 66.976 79.1769 -1176.76 ENERGY: 241900 6360.7956 12310.4342 4992.6984 256.2363 -113782.6015 1481.1927 0.9314 0.0000 35490.6763 -52889.6367 310.9472 -88380.3130 -52699.4404 310.0215 -11559.5807 478.3521 453587.5301 -19.6939 -16.5944 SMD 242000 -10.5 -14.3202 4.25221 0 0 -449.602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 242000 -12090.5 329.996 535.383 329.996 -11336.9 -53.6942 546.227 -65.0197 -12776.6 GPRESSURE: 242000 -2.74174 129.201 472.797 185.076 586.222 -60.5453 241.992 -134.32 -809.846 PRESSAVG: 242000 492.578 2.64917 257.424 2.64917 683.763 17.2678 267.866 9.48916 -1087.51 GPRESSAVG: 242000 499.086 5.90955 254.446 0.575597 679.82 20.3267 267.785 3.58063 -1091.67 TIMING: 242000 CPU: 5517.33, 0.0227424/step Wall: 5517.33, 0.0227424/step, 36.3752 hours remaining, 175.324219 MB of memory 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 6361.2180 12293.0958 5060.6388 246.9498 -113350.3577 1030.8250 1.5991 0.0000 35482.2252 -52873.8061 310.8732 -88356.0313 -52685.3717 310.5230 -12068.0241 -75.4552 455410.6355 29.6108 29.0794 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 -10.3742 -14.5125 4.31846 0 0 -472.964 PRESSURE: 242100 -12258.9 153.453 393.307 153.453 -11243.4 85.3563 396.398 72.1166 -13079.7 GPRESSURE: 242100 185.112 48.3364 246.113 -120.221 735.115 18.1497 271.523 3.28743 -978.602 PRESSAVG: 242100 459.098 65.979 262.962 65.979 597.67 76.417 272.697 64.6169 -1052.83 GPRESSAVG: 242100 460.285 71.8339 259.62 68.4759 597.617 75.2984 283.789 64.6745 -1050.63 ENERGY: 242100 6456.5569 12128.9075 5097.3176 243.3772 -113297.7297 1161.0552 1.7957 0.0000 35313.8588 -52894.8607 309.3981 -88208.7195 -52703.2993 309.7456 -12194.0199 -19.4584 454234.8998 1.3141 2.4230 SMD 242200 -10.1361 -14.0004 4.26566 0 0 -454.969 PRESSURE: 242200 -12460.9 347.968 267.204 347.968 -11414.1 158.826 270.985 148.003 -13341.7 GPRESSURE: 242200 64.9417 -1.12765 318.409 68.7277 594.318 103.505 166.589 44.0011 -1373.88 PRESSAVG: 242200 351.562 107.076 206.719 107.076 694.91 120.769 208.591 109.812 -998.353 GPRESSAVG: 242200 355.44 110.736 206.306 101.421 696.074 113.708 199.739 115.185 -996.179 ENERGY: 242200 6397.9451 12298.6361 5075.9007 279.2071 -112947.0746 781.3119 1.4866 0.0000 35258.6410 -52853.9462 308.9143 -88112.5872 -52667.1679 309.9644 -12405.5945 -238.2050 455169.1801 16.0400 18.4450 SMD 242300 -9.67121 -14.2827 4.37858 0 0 -494.545 PRESSURE: 242300 -11861 99.9985 325.187 99.9985 -12043.6 46.8708 331.273 38.8841 -13260.9 GPRESSURE: 242300 842.615 25.212 303.838 -81.7238 525.42 59.0844 374.965 80.3149 -1221.51 PRESSAVG: 242300 452.881 32.1917 191.989 32.1917 694.852 31.2024 196.531 21.3969 -1202.6 GPRESSAVG: 242300 453.784 25.9655 190.42 44.9121 699.193 28.1163 195.979 19.5899 -1205.65 ENERGY: 242300 6479.5594 12309.2964 5025.9988 267.3654 -113394.4512 1194.7122 1.8579 0.0000 35211.1673 -52904.4938 308.4983 -88115.6611 -52722.6059 310.5875 -12388.4994 48.8433 453848.3341 -18.2902 -17.5583 SMD 242400 -9.85924 -13.8343 4.37535 0 0 -493.77 PRESSURE: 242400 -12125.5 -223.091 88.2099 -223.091 -11909.8 -29.8506 95.2887 -30.5507 -13466.6 GPRESSURE: 242400 331.294 -264.056 59.6122 -259.832 384.055 -117.273 -33.2701 -89.4484 -1397.36 PRESSAVG: 242400 551.26 17.3971 107.802 17.3971 665.198 -3.124 113.832 -6.652 -1128.29 GPRESSAVG: 242400 545.015 21.3715 104.627 9.34379 655.112 4.78446 125.69 -4.16843 -1127.81 ENERGY: 242400 6394.2115 12467.8691 5086.2002 260.4845 -113469.1232 1155.4054 2.0241 0.0000 35199.4988 -52903.4295 308.3961 -88102.9284 -52721.9525 310.6965 -12500.6273 -227.3368 454895.0997 29.3888 24.1063 SMD 242500 -10.0157 -13.6427 4.33953 0 0 -481.674 PRESSURE: 242500 -11858.6 171.276 205.655 171.276 -11728.7 -53.1548 209.425 -50.1499 -13668.4 GPRESSURE: 242500 615.382 45.9639 -47.1401 119.923 514.912 41.9424 -79.6767 -69.3945 -1378.3 PRESSAVG: 242500 503.014 -71.3499 257.948 -71.3499 613.419 -30.5595 263.39 -29.9228 -1157.31 GPRESSAVG: 242500 502.669 -71.9252 254.745 -62.2844 612.489 -33.571 255.254 -29.9843 -1149.96 ENERGY: 242500 6343.7078 12163.6511 5039.4854 247.2095 -113297.1181 1163.7905 0.7973 0.0000 35462.2624 -52876.2142 310.6983 -88338.4766 -52688.7850 310.2573 -12418.5657 -82.6695 454440.8199 -13.6258 -11.6013 SMD 242600 -10.0629 -13.9537 4.53809 0 0 -550.998 PRESSURE: 242600 -11368.6 -247.302 356.035 -247.302 -11256.6 -183.292 362.931 -187.278 -13057.7 GPRESSURE: 242600 909.305 -243.642 234.661 -296.598 1136.62 -61.5838 130.549 -75.6396 -1011.4 PRESSAVG: 242600 527.749 16.6289 209.863 16.6289 653.191 -31.1205 215.682 -32.9521 -1114 GPRESSAVG: 242600 519.731 27.7845 211.62 5.86533 648.715 -28.3409 209.535 -24.1852 -1117.15 ENERGY: 242600 6334.2147 12379.7037 4995.0019 248.7565 -113151.6916 1061.7413 1.2369 0.0000 35151.7861 -52979.2504 307.9781 -88131.0366 -52799.5816 309.3216 -11894.3207 344.8414 453580.4413 22.3132 17.0998 SMD 242700 -10.4926 -13.8396 4.58005 0 0 -565.924 PRESSURE: 242700 -11810.7 36.2517 155.188 36.2517 -11675.7 337.83 170.408 333.006 -13760 GPRESSURE: 242700 250.262 94.9717 209.986 163.148 419.638 246.506 278.474 93.7094 -1523.61 PRESSAVG: 242700 464.742 -47.8621 167.521 -47.8621 540.427 62.8668 177.15 58.7662 -1075.74 GPRESSAVG: 242700 472.736 -54.1718 170.9 -38.8449 553.045 75.5396 185.781 46.2681 -1084.94 ENERGY: 242700 6424.5684 12149.2722 5058.0634 246.7009 -113190.5816 952.7600 2.9837 0.0000 35300.2297 -53056.0034 309.2787 -88356.2330 -52869.9629 309.2590 -12415.4966 -284.5691 454201.1568 -23.5223 -19.7204 SMD 242800 -10.1834 -14.0291 4.5226 0 0 -546.312 PRESSURE: 242800 -11941.9 -397.123 244.271 -397.123 -11320.7 -43.0199 253.137 -39.715 -13435.2 GPRESSURE: 242800 185.635 8.96759 8.28017 -289.239 782.173 -71.0648 245.788 148.977 -1471.23 PRESSAVG: 242800 452.014 -45.2287 153.408 -45.2287 728.087 73.5023 166.972 72.7153 -1189.34 GPRESSAVG: 242800 454.032 -48.1529 160.988 -55.2734 725.883 62.8224 166.811 86.6727 -1180.58 ENERGY: 242800 6337.4498 12249.7475 5086.0274 251.1071 -113125.3344 828.3745 2.2343 0.0000 35219.3496 -53151.0442 308.5700 -88370.3938 -52961.4897 308.7701 -12232.5896 -167.8083 454745.0977 -3.0787 -0.2199 SMD 242900 -10.5067 -13.5111 4.43503 0 0 -516.239 PRESSURE: 242900 -11661 -219.032 215.314 -219.032 -11354.7 422.159 225.669 421.854 -13708.5 GPRESSURE: 242900 533.315 3.42371 296.95 -138.769 853.417 89.371 255.347 209.891 -1498.21 PRESSAVG: 242900 445.251 -75.9643 105.591 -75.9643 853.832 -37.82 115.872 -36.8576 -1295.32 GPRESSAVG: 242900 452.857 -83.0571 93.7678 -72.5382 848.838 -33.8725 116.87 -40.5334 -1297.03 ENERGY: 242900 6367.3108 12185.9327 5041.7705 251.6443 -113278.8649 1054.7102 2.1586 0.0000 35202.5819 -53172.7559 308.4231 -88375.3377 -52986.2475 309.2124 -12241.3913 -37.1592 455128.3072 1.2545 1.5557 SMD 243000 -10.1822 -13.7697 4.19181 0 0 -432.094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 243000 -11850.4 -75.8564 -107.992 -75.8564 -12268.3 267.123 -90.975 267.441 -13961.1 GPRESSURE: 243000 530.759 39.8332 164.18 -29.1716 259.476 -49.3856 185.605 22.6755 -1843.92 PRESSAVG: 243000 540.511 -148.562 37.1748 -148.562 702.289 38.2719 50.2779 37.0751 -1246.88 GPRESSAVG: 243000 528.609 -151.098 48.6811 -139.739 713.092 35.9538 50.7401 22.5305 -1245.93 TIMING: 243000 CPU: 5540.07, 0.0227423/step Wall: 5540.07, 0.0227423/step, 36.3688 hours remaining, 175.324219 MB of memory 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 6468.0727 12286.5070 5025.4292 247.2577 -113459.0313 1029.3490 1.6311 0.0000 35270.0298 -53130.7549 309.0141 -88400.7847 -52952.4369 308.9302 -12693.2321 -351.2276 455854.4028 -1.3616 -1.4096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 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 SMD 243100 -10.4258 -13.7277 4.14387 0 0 -415.788 PRESSURE: 243100 -11600.1 -81.1416 -11.5294 -81.1416 -11698.6 66.7139 -1.20123 71.3867 -13470.2 GPRESSURE: 243100 602.119 -53.4632 61.7272 155.214 800.754 55.4455 -10.1267 59.2177 -1083.55 PRESSAVG: 243100 589.202 -86.3551 78.3451 -86.3551 699.444 12.9621 92.9698 18.43 -1272.94 GPRESSAVG: 243100 591.89 -83.3976 71.8626 -86.3551 700.361 17.8907 94.8658 31.0431 -1276.14 ENERGY: 243100 6355.2393 12273.9132 5073.0921 242.0411 -113694.4048 1140.1038 1.2415 0.0000 35394.1214 -53214.6523 310.1013 -88608.7737 -53033.4440 309.1817 -12256.2921 106.4395 455199.3932 5.2355 5.3706 SMD 243200 -10.1066 -14.0312 4.21688 0 0 -441.496 PRESSURE: 243200 -11479.2 -134.916 276.684 -134.916 -11725.6 -98.9024 285.1 -86.7471 -13333.5 GPRESSURE: 243200 692.756 -71.1904 283.303 118.217 655.781 -10.7242 230.277 -74.2161 -1086.63 PRESSAVG: 243200 546.844 -148.348 93.5616 -148.348 701.231 -10.8698 102.437 1.31115 -1180.62 GPRESSAVG: 243200 549.699 -147.454 103.966 -151.783 686.843 -13.2531 82.9305 4.21211 -1182.25 ENERGY: 243200 6494.9763 12255.9763 5018.0098 238.6574 -113682.5748 1405.2404 0.8685 0.0000 35039.6921 -53229.1542 306.9960 -88268.8463 -53047.4542 308.7209 -12179.4404 87.3023 454821.0812 22.4859 18.0981 SMD 243300 -9.68427 -13.9586 4.24751 0 0 -452.485 PRESSURE: 243300 -11438.4 -597.908 61.9739 -597.908 -11250.8 -15.2576 72.9273 5.29294 -13745.6 GPRESSURE: 243300 877.219 -308.473 67.2731 -253.425 902.272 152.054 -27.26 28.8425 -1358.15 PRESSAVG: 243300 596.112 -89.1618 56.2901 -89.1618 713.303 112.733 66.9979 131.419 -1303.34 GPRESSAVG: 243300 595.645 -95.6541 54.154 -94.3389 717.648 103.493 75.5178 124.996 -1298.1 ENERGY: 243300 6274.7798 12319.6783 5039.7850 251.3179 -113753.5218 1258.3035 1.3833 0.0000 35359.3313 -53248.9427 309.7965 -88608.2740 -53057.2990 308.7389 -12144.9469 140.4482 454386.3097 2.0261 5.0645 SMD 243400 -9.92589 -14.1921 4.42404 0 0 -514.157 PRESSURE: 243400 -11548.8 -38.2876 318.65 -38.2876 -12075.9 101.719 333.687 120.974 -13832.8 GPRESSURE: 243400 619.362 51.49 199.541 7.17508 214.774 217.939 101.659 133.809 -1760.2 PRESSAVG: 243400 663.364 -187.014 154.965 -187.014 741.956 -20.853 166.455 0.387763 -1451.78 GPRESSAVG: 243400 664.15 -188.446 155.484 -180.909 735.933 -16.5665 159.006 -2.85682 -1443.66 ENERGY: 243400 6349.3967 12281.5481 5047.7581 249.1997 -113593.8066 1204.1731 2.1625 0.0000 35264.7368 -53194.8315 308.9677 -88459.5683 -53004.9275 309.7835 -12485.8354 -308.6880 455190.2844 -15.4869 -14.5261 SMD 243500 -9.65779 -13.804 4.09127 0 0 -398.905 PRESSURE: 243500 -11673.5 340.173 -4.58232 340.173 -11961.5 241.06 12.6122 243.435 -13136.6 GPRESSURE: 243500 489.213 157.242 -36.8664 167.018 442.039 58.6581 206.855 182.973 -1122.69 PRESSAVG: 243500 542.758 -79.49 234.674 -79.49 681.949 98.2705 252.336 107.678 -1217.89 GPRESSAVG: 243500 534.979 -69.0688 228.013 -90.5231 697.377 94.4518 262.52 110.456 -1233.07 ENERGY: 243500 6347.2468 12369.5186 4990.3837 249.5209 -113347.0875 1084.9426 1.9708 0.0000 35201.8568 -53101.6474 308.4168 -88303.5042 -52923.1935 309.7791 -12257.2357 -63.8119 455476.6758 2.2741 -0.2370 SMD 243600 -9.23112 -13.7881 4.28549 0 0 -466.721 PRESSURE: 243600 -12205.3 -177.168 147.568 -177.168 -11846.1 -128.634 160.216 -129.843 -13271.3 GPRESSURE: 243600 318.911 -207.338 128.482 -155.305 520.532 -89.0582 47.4856 8.51817 -1081.67 PRESSAVG: 243600 545.522 -108.125 90.2362 -108.125 560.579 40.381 105.014 42.9044 -1148.38 GPRESSAVG: 243600 543.406 -116.46 105.337 -95.7801 559.346 38.7362 99.817 48.1879 -1146.11 ENERGY: 243600 6339.3190 12286.0919 4992.0922 245.1279 -113452.0775 1304.2616 2.0085 0.0000 35275.9400 -53007.2364 309.0658 -88283.1763 -52824.5472 309.6444 -12440.8982 -80.7417 454959.0152 -14.0934 -14.4526 SMD 243700 -9.58454 -13.5477 4.21863 0 0 -443.842 PRESSURE: 243700 -11422.7 56.2129 115.987 56.2129 -11355.3 88.6127 134.179 84.1005 -13294.7 GPRESSURE: 243700 698.974 -91.2343 -41.3063 -184.433 769.228 -34.6357 215.303 154.135 -1108.91 PRESSAVG: 243700 578.483 -175.67 51.9564 -175.67 639.244 -15.8503 70.6211 -20.1011 -1209.86 GPRESSAVG: 243700 588.204 -178.944 30.0593 -175.03 624.053 -3.72366 84.2636 -20.1648 -1207.07 ENERGY: 243700 6423.9372 12263.4008 5008.0892 255.8112 -113342.8758 1196.1039 3.4172 0.0000 35113.9205 -53078.1958 307.6463 -88192.1164 -52900.8842 309.8533 -12024.2438 119.7639 454377.7204 2.6230 1.7285 SMD 243800 -9.76416 -13.4234 4.48508 0 0 -536.754 PRESSURE: 243800 -11294.1 -261.223 48.1258 -261.223 -11148.9 69.5654 57.4826 75.7744 -12834.2 GPRESSURE: 243800 898.665 -297.381 37.8203 -283.525 1210 41.4917 227.175 121.643 -773.47 PRESSAVG: 243800 622.801 -73.7987 5.93331 -73.7987 512.004 70.0434 19.1083 71.7473 -1155.95 GPRESSAVG: 243800 618.443 -59.2978 17.3767 -78.4772 518.559 71.1209 4.15944 56.9969 -1151.48 ENERGY: 243800 6314.7310 12172.1386 5011.7225 249.0092 -113579.0674 1413.7051 1.0803 0.0000 35373.4665 -53043.2142 309.9203 -88416.6806 -52855.3299 309.1524 -11759.0776 445.0643 455050.7528 -7.0484 -4.8273 SMD 243900 -9.36441 -13.1128 4.19512 0 0 -436.371 PRESSURE: 243900 -12125.4 -188.181 140.293 -188.181 -12188.6 -42.9615 151.82 -42.1872 -13504.5 GPRESSURE: 243900 238.752 -40.537 332.12 -66.8275 96.3671 169.65 438.056 33.2229 -1380.28 PRESSAVG: 243900 574.324 -159.37 165.525 -159.37 615.766 16.6615 175.518 18.6432 -1222.47 GPRESSAVG: 243900 575.698 -163.989 157.207 -154.121 621.731 9.921 198.246 16.8679 -1224.95 ENERGY: 243900 6377.5940 12404.9595 5036.5032 245.7332 -113226.8239 1182.1499 1.1902 0.0000 34956.6572 -53022.0367 306.2685 -87978.6939 -52834.8564 309.3160 -12606.1519 -348.3854 456231.2149 -10.7934 -9.1722 SMD 244000 -9.11076 -13.4906 4.0387 0 0 -382.378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 244000 -10798.7 -53.061 134.326 -53.061 -11579.2 218.16 143.574 215.665 -12665.8 GPRESSURE: 244000 1425.64 -53.2343 25.5167 14.5616 698.691 265.233 73.6204 120.612 -534.876 PRESSAVG: 244000 688.634 -162.887 168.423 -162.887 553.44 82.4345 181.45 81.3117 -1120.89 GPRESSAVG: 244000 685.038 -156.912 165.469 -162.211 560.95 92.9429 173.707 86.9229 -1122.57 TIMING: 244000 CPU: 5562.88, 0.0228102/step Wall: 5562.88, 0.0228102/step, 36.4709 hours remaining, 175.324219 MB of memory 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 6316.7444 12371.4170 4996.8324 252.3840 -113237.6260 1211.0573 2.6761 0.0000 35108.3931 -52978.1217 307.5979 -88086.5148 -52794.9225 308.6789 -11681.2092 529.8179 455031.0521 40.3961 41.1402 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 -9.80192 -13.8202 4.34603 0 0 -489.489 PRESSURE: 244100 -11686.9 -37.3418 108.534 -37.3418 -11700.1 239.406 115.827 241.072 -13245.8 GPRESSURE: 244100 717.379 -38.3043 -48.1684 -21.05 697.428 -5.5071 -86.7973 155.637 -1126.72 PRESSAVG: 244100 537.14 -39.3465 188.625 -39.3465 554.207 146.134 195.846 148.994 -1171.59 GPRESSAVG: 244100 541.684 -44.781 195.238 -52.0321 550.393 130.332 176.654 145.957 -1166.42 ENERGY: 244100 6309.7192 12274.3642 4992.1261 246.4733 -113402.7937 1262.5429 3.8654 0.0000 35350.2731 -52963.4296 309.7171 -88313.7027 -52779.9225 309.5699 -12210.9098 96.0289 455067.6392 -26.7474 -24.7825 SMD 244200 -10.2448 -13.8605 4.68176 0 0 -606.469 PRESSURE: 244200 -11737.1 -220.174 383.034 -220.174 -11791.1 68.7539 387.894 75.5265 -13734.7 GPRESSURE: 244200 559.262 -166.018 138.774 -185.574 518.611 8.20078 98.0683 104.365 -1468.44 PRESSAVG: 244200 699.06 -68.0923 94.0851 -68.0923 536.412 13.098 100.228 14.9458 -1173.07 GPRESSAVG: 244200 702.335 -64.7134 97.7664 -67.8017 531.317 14.5377 110.435 6.47416 -1174.49 ENERGY: 244200 6420.1782 12392.4439 5020.0853 235.8123 -113337.2664 1170.2475 1.9850 0.0000 35089.5160 -53006.9983 307.4325 -88096.5143 -52828.3836 310.0125 -12420.9549 -130.1882 455243.2240 20.8003 19.7222 LDB: ============= START OF LOAD BALANCING ============== 5576.11 LDB: ============== END OF LOAD BALANCING =============== 5576.11 SMD 244300 -10.14 -13.5952 4.16539 0 0 -427.43 PRESSURE: 244300 -11600.5 -206.152 281.18 -206.152 -11825.3 72.1884 281.855 81.9354 -13532.4 GPRESSURE: 244300 604.035 -89.0633 126.169 -95.9072 654.351 -24.8655 -53.5557 -59.7448 -1107.96 PRESSAVG: 244300 676.668 -169.265 151.766 -169.265 573.368 43.9886 152.886 53.9149 -1242.9 GPRESSAVG: 244300 671.053 -172.171 148.884 -155.143 573.773 45.9435 154.602 65.3 -1246.66 ENERGY: 244300 6317.8101 12362.2665 5026.6254 242.7478 -113505.2380 1283.1130 1.1593 0.0000 35250.2083 -53021.3077 308.8404 -88271.5160 -52839.0915 308.7086 -12319.3792 50.1424 454023.3096 2.3789 -0.6115 LDB: ============= START OF LOAD BALANCING ============== 5578.41 LDB: TIME 5578.41 LOAD: AVG 1.56759 MAX 1.61099 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28905 LDB: TIME 5578.41 LOAD: AVG 1.56759 MAX 1.61099 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28905 LDB: ============== END OF LOAD BALANCING =============== 5578.41 SMD 244400 -9.8685 -14.2257 4.22124 0 0 -447.18 PRESSURE: 244400 -12154.8 -108.959 -368.679 -108.959 -11903.7 43.2889 -366.957 63.3075 -13602.8 GPRESSURE: 244400 158.059 41.6414 -348.744 -26.3024 484.475 20.4552 -428.179 4.45603 -1421.1 PRESSAVG: 244400 494.882 -98.2306 54.5864 -98.2306 639.827 137.1 55.1141 153.542 -1156.44 GPRESSAVG: 244400 494.649 -105.562 51.3128 -109.049 640.219 141.115 52.8453 153.391 -1157.12 ENERGY: 244400 6384.4181 12330.1606 5017.8336 276.0084 -113132.5001 963.6670 2.0663 0.0000 35064.1696 -53094.1764 307.2104 -88158.3461 -52903.6652 308.7845 -12553.8025 -259.5207 455423.3910 -7.2450 -7.4186 SMD 244500 -10.3372 -14.5601 4.33971 0 0 -488.684 PRESSURE: 244500 -11350.3 -11.4269 -446.297 -11.4269 -11144.8 -345.076 -441.313 -324.613 -13090.1 GPRESSURE: 244500 906.066 -75.7068 -205.141 112.664 708.116 -299.499 -317.793 -236.613 -1119.38 PRESSAVG: 244500 501.327 -65.6895 65.1098 -65.6895 600.158 123.688 69.2723 148.207 -1006.57 GPRESSAVG: 244500 501.55 -64.5684 74.5417 -58.8332 594.717 121.321 69.4086 152.08 -1007.15 ENERGY: 244500 6301.3152 12148.9698 5045.7068 254.9133 -113262.0610 1302.3175 2.6256 0.0000 35135.4464 -53070.7664 307.8349 -88206.2128 -52887.0835 308.2641 -11861.7340 164.9349 454709.3327 31.6374 29.7044 SMD 244600 -9.72228 -14.1373 4.23025 0 0 -451.004 PRESSURE: 244600 -11409 -223.553 -479.354 -223.553 -11387.8 341.823 -476.032 353.084 -13658.1 GPRESSURE: 244600 606.17 -398.537 -231.644 -177.207 695.014 192.15 -255.003 136.12 -1311.27 PRESSAVG: 244600 470.713 42.8173 6.1447 42.8173 597.227 44.9354 11.0594 56.7823 -1128.62 GPRESSAVG: 244600 475.336 43.8979 -0.449784 33.9084 593.595 49.2364 18.0512 52.8387 -1117.17 ENERGY: 244600 6291.3061 12302.4457 5074.5167 239.7018 -113416.1717 1155.2301 1.4095 0.0000 35282.1583 -53069.4036 309.1203 -88351.5619 -52881.5802 309.3855 -12151.6290 -3.3631 455464.7572 -20.2282 -16.0812 SMD 244700 -9.57088 -13.8657 4.21867 0 0 -447.331 PRESSURE: 244700 -12166.4 291.678 -278.704 291.678 -11931.5 575.802 -261.863 586.785 -12853.5 GPRESSURE: 244700 244.701 176.853 58.1384 77.9719 537.396 275.413 140.789 336.183 -923.441 PRESSAVG: 244700 488.882 -51.1523 -18.9436 -51.1523 552.953 59.3278 -11.4922 68.0583 -1103.94 GPRESSAVG: 244700 488.652 -55.5707 -16.0549 -44.2202 568.829 56.373 -6.43675 67.0514 -1119.64 ENERGY: 244700 6406.7893 12240.3245 5008.4679 240.7611 -113415.6243 1262.1554 2.2427 0.0000 35212.7007 -53042.1828 308.5118 -88254.8834 -52863.7266 309.3653 -12317.1239 -47.1148 455885.3322 -20.7021 -20.7202 SMD 244800 -9.51841 -13.453 4.34259 0 0 -490.727 PRESSURE: 244800 -12035.1 84.6412 -246.881 84.6412 -11791.8 194.465 -231.492 207.305 -13219.4 GPRESSURE: 244800 322.177 -127.287 -247.328 69.7052 239.808 -63.2183 -237.714 12.4372 -1201.04 PRESSAVG: 244800 453.182 -43.8976 -3.2284 -43.8976 778.342 107.877 14.8832 122.541 -1123.6 GPRESSAVG: 244800 458.515 -49.529 -4.23081 -52.1406 764.501 109.171 12.374 122.187 -1113.86 ENERGY: 244800 6416.8881 12269.4731 5021.6589 233.8225 -113557.6732 1297.6947 1.9933 0.0000 35235.7630 -53080.3798 308.7138 -88316.1427 -52898.1814 308.7913 -12348.7553 -213.0186 454686.3046 35.9734 36.3863 SMD 244900 -9.20523 -13.4275 4.40669 0 0 -513.341 PRESSURE: 244900 -11708.4 -125.173 -8.31309 -125.173 -11610.8 -47.3586 -1.29632 -38.7268 -13680.8 GPRESSURE: 244900 552.031 -202.876 15.1273 -173.865 701.032 76.0787 4.08366 -112.477 -1376.78 PRESSAVG: 244900 580.369 -159.548 38.7482 -159.548 658.825 -42.5624 50.9252 -30.9914 -1181.82 GPRESSAVG: 244900 571.347 -144.901 36.1663 -154.555 664.77 -35.4202 44.5317 -30.3714 -1174.85 ENERGY: 244900 6284.1576 12253.5920 4999.0362 243.6762 -113498.0663 1234.4080 1.6092 0.0000 35327.6184 -53153.9687 309.5186 -88481.5872 -52963.4782 309.0624 -12333.3436 -41.2403 454162.1915 19.1249 20.4212 SMD 245000 -9.13895 -13.5291 4.40662 0 0 -513.665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 245000 -12165.9 261.318 -500.768 261.318 -12157.5 67.1077 -497.985 63.5741 -12940 GPRESSURE: 245000 212.501 90.5359 -491.379 51.6557 438.634 228.44 -391.323 39.1553 -1047.45 PRESSAVG: 245000 510.943 45.153 10.0088 45.153 524.637 129.409 16.0432 132.78 -1005.61 GPRESSAVG: 245000 510.958 40.0049 12.6 42.4774 524.243 126.362 16.4851 135.229 -1013.35 TIMING: 245000 CPU: 5585.65, 0.0227664/step Wall: 5585.65, 0.0227664/step, 36.3947 hours remaining, 175.324219 MB of memory 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 6382.0637 12208.9300 5022.1362 229.7538 -113328.9717 1160.8804 2.2578 0.0000 35077.9311 -53245.0187 307.3310 -88322.9498 -53067.6050 308.8502 -12421.1493 -132.1055 454819.7806 9.9898 7.2820 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 -9.66555 -13.3231 4.21627 0 0 -447.885 PRESSURE: 245100 -11773 -113.814 81.0762 -113.814 -11694.7 159.03 83.6925 153.967 -12352.5 GPRESSURE: 245100 499.595 -184.726 67.56 -96.1479 862.822 -1.21777 149.075 -113.372 -582.192 PRESSAVG: 245100 567.185 -61.4265 -45.68 -61.4265 509.263 72.5916 -41.5873 67.0434 -1091.44 GPRESSAVG: 245100 564.064 -60.5909 -36.9763 -55.5841 507.954 58.553 -38.9835 72.4243 -1090.36 ENERGY: 245100 6363.1162 12160.0221 5007.1488 243.7903 -113192.1339 1147.4609 1.3742 0.0000 35043.4067 -53225.8147 307.0285 -88269.2214 -53044.8243 308.4627 -11940.0837 260.0748 455508.0258 -4.9987 -6.1131 SMD 245200 -9.89393 -13.4307 4.21582 0 0 -448.077 PRESSURE: 245200 -11600.3 -163.771 196.579 -163.771 -12146.6 457.751 206.692 450 -12893.5 GPRESSURE: 245200 581.548 -70.6077 325.17 -249.832 362.499 331.997 474.98 115.817 -815.463 PRESSAVG: 245200 525.121 -99.4186 33.0248 -99.4186 558.394 142.338 39.8667 136.562 -1096.48 GPRESSAVG: 245200 529.89 -103.374 26.915 -100.472 558.236 150.183 39.1735 132.05 -1095.97 ENERGY: 245200 6433.3731 12175.4878 5060.9751 254.8938 -113496.0978 1265.8817 1.2426 0.0000 35099.9527 -53204.2909 307.5240 -88304.2436 -53027.4800 308.5723 -12213.4413 42.8615 455315.2981 -4.3218 -2.6155 SMD 245300 -9.91092 -13.892 4.13675 0 0 -420.957 PRESSURE: 245300 -11674.8 5.43959 -288.787 5.43959 -11629 173.932 -277.735 166.36 -12852.9 GPRESSURE: 245300 717.899 24.2034 84.7591 176.549 918.728 341.297 127.798 153.285 -722.34 PRESSAVG: 245300 522.911 -62.5015 -9.52808 -62.5015 613.635 99.3028 1.23093 92.0164 -1087.25 GPRESSAVG: 245300 529.583 -64.5913 2.70036 -69.4393 616.614 101.157 0.172894 93.7873 -1088.07 ENERGY: 245300 6326.5139 12219.3736 5064.2243 253.6739 -113232.7732 1138.7562 1.6882 0.0000 35042.2467 -53186.2963 307.0184 -88228.5431 -53000.2013 308.3168 -12052.2324 304.7622 455457.1006 16.4333 19.3746 SMD 245400 -10.0036 -14.4133 3.74906 0 0 -286.622 PRESSURE: 245400 -12347.6 83.8826 -19.869 83.8826 -11941.3 -24.3071 -4.40212 -25.2739 -13236.7 GPRESSURE: 245400 319.821 34.4283 57.3609 44.0911 227.676 -117.517 45.6806 67.0484 -1140.03 PRESSAVG: 245400 578.107 20.349 -113.515 20.349 589.863 79.3792 -98.1416 77.8706 -1155.73 GPRESSAVG: 245400 577.887 39.1587 -130.283 21.7157 595.483 77.825 -93.3583 72.801 -1164.92 ENERGY: 245400 6340.0138 12247.2590 5017.7932 235.8639 -113466.8806 1272.0404 1.7939 0.0000 35239.7943 -53112.3221 308.7492 -88352.1164 -52928.6336 308.4188 -12508.5492 -197.5121 455605.6332 4.0806 2.8164 SMD 245500 -10.4883 -14.1208 4.10291 0 0 -409.897 PRESSURE: 245500 -11811.2 -58.8223 -173.979 -58.8223 -11309.3 -24.1454 -160.948 -25.4317 -13130.6 GPRESSURE: 245500 889.212 -142.933 -128.788 -58.5481 945.417 -137.631 -168.039 -109.432 -808.259 PRESSAVG: 245500 554.723 -66.0579 -95.2599 -66.0579 646.311 74.4977 -80.912 73.7689 -1199.7 GPRESSAVG: 245500 549.551 -82.432 -97.4654 -54.9231 637.876 65.0109 -77.1044 84.3663 -1192.2 ENERGY: 245500 6391.0983 12105.0423 5064.3575 249.2643 -113546.4268 1468.1862 3.0915 0.0000 35114.3654 -53151.0214 307.6502 -88265.3868 -52967.5551 308.9422 -12083.7014 342.1235 455330.8897 0.4452 -1.5914 SMD 245600 -10.1626 -14.5011 3.8826 0 0 -333.706 PRESSURE: 245600 -12672.6 -5.38424 -277.09 -5.38424 -11943.8 390.542 -264.36 381.323 -13187.6 GPRESSURE: 245600 183.578 95.6196 -130.977 168.909 483.803 135.947 -270.988 41.9293 -1268.87 PRESSAVG: 245600 479.839 -73.9539 -47.7398 -73.9539 608.424 70.3442 -34.1251 63.3534 -1055.52 GPRESSAVG: 245600 477.81 -58.1458 -45.4913 -90.2423 614.978 75.9524 -36.7943 52.9463 -1056.8 ENERGY: 245600 6387.4887 12100.4373 5009.5046 227.7423 -113261.4839 1142.9140 3.3015 0.0000 35328.6534 -53061.4422 309.5277 -88390.0956 -52881.1120 309.1200 -12601.3399 -200.4951 456292.8875 10.9126 11.9964 SMD 245700 -9.84444 -14.4091 4.0156 0 0 -380.26 PRESSURE: 245700 -11715.1 -387.113 -65.8237 -387.113 -11474.5 108.867 -58.8326 103.939 -12856.4 GPRESSURE: 245700 499.434 -220.886 -59.6353 -64.0187 563.385 -97.7106 -99.3524 40.7999 -754.639 PRESSAVG: 245700 368.815 -36.5208 -155.715 -36.5208 581.444 61.6277 -145.618 54.0736 -913.94 GPRESSAVG: 245700 372.061 -45.4723 -154.012 -18.4684 573.497 64.775 -146.344 57.6372 -918.998 ENERGY: 245700 6359.8308 12067.3200 5038.3981 240.8373 -113330.7425 1276.4191 2.3416 0.0000 35265.3666 -53080.2290 308.9732 -88345.5957 -52893.5594 308.3916 -12015.3407 102.7265 455005.5778 12.1061 8.8532 SMD 245800 -9.34224 -13.836 4.06907 0 0 -399.183 PRESSURE: 245800 -11692.9 -166.469 -122.514 -166.469 -11564.5 155.185 -108.181 152.468 -13265.5 GPRESSURE: 245800 607.141 -111.273 61.5433 -76.5302 674.955 -5.38461 -88.1357 36.4936 -951.396 PRESSAVG: 245800 425.845 -70.3124 -27.0944 -70.3124 678.711 213.734 -18.2978 210.746 -1055.93 GPRESSAVG: 245800 420.743 -63.4262 -27.4707 -73.9947 678.66 206.243 -23.8248 209.553 -1049.82 ENERGY: 245800 6331.9660 12262.0713 5071.2494 256.1968 -113249.3459 1134.1623 3.4130 0.0000 35153.2928 -53036.9943 307.9913 -88190.2871 -52858.9957 308.9102 -12174.2955 110.2334 455339.0080 16.2074 16.5261 SMD 245900 -9.30607 -13.4761 3.9053 0 0 -342.636 PRESSURE: 245900 -11417 153.21 -73.5246 153.21 -11745 563.821 -55.5593 556.014 -12743.6 GPRESSURE: 245900 680.013 249.421 113.568 79.1417 703.238 378.281 119.622 391.165 -663.077 PRESSAVG: 245900 443.629 -33.3742 -58.1255 -33.3742 537.268 186.154 -41.3851 180.599 -1069.38 GPRESSAVG: 245900 443.423 -34.3003 -53.3817 -41.6907 543.641 187.754 -40.9019 183.793 -1072.74 ENERGY: 245900 6315.8499 12182.1596 5072.7654 248.3197 -113439.1691 1245.8109 4.6942 0.0000 35346.2294 -53023.3400 309.6817 -88369.5694 -52838.7427 308.6696 -11968.5428 240.0581 454347.8376 -29.4941 -28.5591 SMD 246000 -9.79005 -13.507 3.98365 0 0 -370.202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 246000 -11483.4 -118.032 369.445 -118.032 -11276.9 80.8093 382.461 69.5933 -13265.3 GPRESSURE: 246000 733.917 -133.936 103.026 156.606 979.575 -255.279 419.304 36.4828 -974.846 PRESSAVG: 246000 519.964 -38.7072 91.5708 -38.7072 548.082 130.382 107.468 123.86 -974.335 GPRESSAVG: 246000 525.214 -46.9298 99.0832 -30.3249 539.557 135.937 99.2969 128.616 -977.888 TIMING: 246000 CPU: 5608.32, 0.0226701/step Wall: 5608.32, 0.0226701/step, 36.2344 hours remaining, 175.324219 MB of memory 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 6355.9828 12084.9118 5101.9397 244.6129 -113507.1503 1214.2417 4.4382 0.0000 35309.0685 -53191.9547 309.3561 -88501.0232 -53005.8821 309.4071 -12008.5178 246.2155 454575.4127 31.2369 28.9610 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 -9.67093 -13.7622 3.99584 0 0 -374.785 PRESSURE: 246100 -11972.1 -168.994 -388.862 -168.994 -11819.5 -21.7626 -381.179 -31.2846 -13683.5 GPRESSURE: 246100 396.443 -173.151 -306.466 -138.418 742.673 7.19156 -239.14 103.712 -1366.56 PRESSAVG: 246100 499.803 -34.5438 8.68512 -34.5438 529.271 150.608 20.3904 137.808 -1008.07 GPRESSAVG: 246100 503.798 -25.5161 -1.50449 -33.1046 532.768 146.792 30.7275 136.816 -1001.47 ENERGY: 246100 6399.7273 12108.5935 5048.6855 241.6634 -113384.2403 1101.5657 3.1281 0.0000 35291.7540 -53189.1229 309.2044 -88480.8769 -52999.3248 309.1998 -12491.6898 -75.8150 454886.5365 7.0010 11.6973 SMD 246200 -10.1277 -13.068 4.13049 0 0 -421.909 PRESSURE: 246200 -11790 -334.409 -97.6505 -334.409 -11439.5 122.748 -90.525 115.257 -13137.5 GPRESSURE: 246200 733.499 -140.429 116.449 -289.745 955.097 -111.508 -94.5438 -61.9517 -1210.61 PRESSAVG: 246200 427.742 -184.129 125.434 -184.129 486.608 40.6731 132.397 32.1799 -975.62 GPRESSAVG: 246200 432.369 -187.604 133.205 -195.614 480.629 32.4535 125.12 45.6431 -980.911 ENERGY: 246200 6364.5358 12152.6350 4979.0987 241.5666 -113420.8388 1225.6271 2.1736 0.0000 35235.3948 -53219.8072 308.7106 -88455.2021 -53028.3237 309.2029 -12122.3397 159.3273 454263.6475 -20.4233 -22.6378 SMD 246300 -10.0851 -13.4003 4.10101 0 0 -412.016 PRESSURE: 246300 -12324.2 48.6846 117.042 48.6846 -11892.6 -105.102 122.221 -111.199 -13037.1 GPRESSURE: 246300 221.631 195.426 50.5778 41.0997 488.703 -226.039 6.33107 37.398 -1229.55 PRESSAVG: 246300 522.108 -63.5907 -8.10366 -63.5907 588.792 94.3283 -2.30246 88.7679 -1052.24 GPRESSAVG: 246300 517.048 -68.4317 -16.6618 -57.2939 596.568 101.823 3.30214 70.8522 -1055.45 ENERGY: 246300 6399.8901 12186.4203 5006.3056 253.5583 -113170.3501 839.8674 2.2563 0.0000 35172.6215 -53309.4306 308.1606 -88482.0521 -53122.2088 308.1817 -12417.9309 -173.0721 454876.0534 19.5542 19.3882 SMD 246400 -10.0417 -14.1408 4.25766 0 0 -466.781 PRESSURE: 246400 -11937.6 -562.993 179.853 -562.993 -11894.5 -483.079 183.413 -497.497 -13237.2 GPRESSURE: 246400 448.013 -348.038 192.887 -203.96 555.298 -324.038 38.3561 -119.342 -1393.6 PRESSAVG: 246400 434.484 -76.2062 112.244 -76.2062 565.202 -132.615 116.979 -145.365 -991.497 GPRESSAVG: 246400 430.752 -75.8611 115.01 -72.554 565.419 -125.866 117.601 -139.192 -983.661 ENERGY: 246400 6364.0960 12234.4743 5045.3931 264.0843 -113448.2837 1130.4731 3.0327 0.0000 35046.7673 -53359.9629 307.0580 -88406.7301 -53176.0359 308.2129 -12356.4470 -130.0968 454369.8496 2.7297 4.1701 SMD 246500 -10.3887 -14.2039 3.81335 0 0 -312.778 PRESSURE: 246500 -12061.2 -305.1 298.732 -305.1 -11163 -26.3935 299.442 -36.2182 -12810.7 GPRESSURE: 246500 465.693 -139.069 306.565 -124.096 1068.79 -48.7019 16.0348 9.02006 -1070.46 PRESSAVG: 246500 579.889 -94.399 157.75 -94.399 696.885 -73.0807 158.987 -84.1499 -1126.5 GPRESSAVG: 246500 582.325 -85.6464 154.577 -103.039 691.937 -75.4373 159.604 -81.2441 -1123.59 ENERGY: 246500 6330.0932 12093.5218 5061.1381 247.8728 -113336.6745 1201.7721 2.2480 0.0000 35084.2735 -53315.7549 307.3866 -88400.0284 -53127.9011 308.5566 -12011.6258 154.6743 454766.0808 50.0907 50.2246 SMD 246600 -10.4279 -14.8006 3.81931 0 0 -315.195 PRESSURE: 246600 -11993.9 121.27 392.084 121.27 -11910 338.839 392.839 332.542 -13256 GPRESSURE: 246600 293.583 24.9023 343.112 160.088 604.744 316.632 154.622 166.112 -1336.9 PRESSAVG: 246600 439.725 -11.1857 73.4795 -11.1857 481.281 48.0366 74.6948 41.0872 -965.958 GPRESSAVG: 246600 430.245 -18.1551 75.7744 -5.78172 479.785 51.9507 73.2969 29.6826 -962.971 ENERGY: 246600 6292.1116 12128.2557 5041.5024 248.2995 -113436.8889 1203.4342 1.3322 0.0000 35138.7529 -53383.2005 307.8639 -88521.9534 -53189.3810 307.2368 -12386.6234 -146.1909 455439.8231 -14.9842 -17.6472 SMD 246700 -10.9991 -14.7667 3.87171 0 0 -333.747 PRESSURE: 246700 -11896.1 200.948 -345.487 200.948 -11702.9 -33.7532 -341.575 -43.9638 -13169.6 GPRESSURE: 246700 295.213 72.7357 -415.543 55.1156 780.133 31.3487 -358.196 -0.936235 -1062.58 PRESSAVG: 246700 607.81 54.0577 43.0097 54.0577 532.748 -26.6661 46.3089 -36.2295 -1099.18 GPRESSAVG: 246700 612.103 48.6221 36.1062 47.1484 543.258 -26.7869 36.7161 -30.8633 -1102.48 ENERGY: 246700 6390.9987 12243.9161 5008.8723 238.6647 -113695.4485 1450.9172 1.9885 0.0000 35047.7967 -53312.2941 307.0670 -88360.0908 -53130.5734 308.2480 -12256.1945 4.2561 455174.7797 13.7936 17.6273 SMD 246800 -10.67 -14.8501 3.90697 0 0 -346.343 PRESSURE: 246800 -10781.8 -33.0314 434.501 -33.0314 -11611.4 163.025 439.481 144.534 -12556.8 GPRESSURE: 246800 878.67 -51.113 205.84 37.4771 844.415 -82.7875 218.978 -21.267 -674.216 PRESSAVG: 246800 508.503 -33.7164 106.097 -33.7164 614.978 75.1201 110.107 60.4142 -1053.17 GPRESSAVG: 246800 509.684 -39.9847 112.657 -27.7148 614.248 83.5795 115.676 52.7939 -1056.85 ENERGY: 246800 6353.1984 12104.3517 5057.9559 254.2237 -113552.3664 1333.2449 3.7188 0.0000 35025.4058 -53420.2672 306.8708 -88445.6730 -53241.1610 307.5881 -11650.0265 349.6229 455066.1022 23.4354 22.3605 SMD 246900 -10.5281 -14.9054 3.92591 0 0 -353.269 PRESSURE: 246900 -11771.8 -154.815 350.019 -154.815 -11888 17.0965 357.337 5.94495 -13341.7 GPRESSURE: 246900 426.235 -34.6913 1.5612 -59.4742 571.247 -108.758 68.6573 52.9844 -1284.93 PRESSAVG: 246900 447.116 -112.036 138.06 -112.036 504.125 76.2762 144.95 62.182 -1010.86 GPRESSAVG: 246900 444.736 -106.59 141.405 -121.181 501.465 66.4223 146.057 64.5092 -1002.08 ENERGY: 246900 6317.0394 12154.1367 4979.4288 253.8220 -113383.2768 1109.8308 2.5883 0.0000 35165.7492 -53400.6814 308.1004 -88566.4306 -53207.5122 307.5498 -12333.8164 -95.8177 455422.1107 -19.8731 -18.6268 SMD 247000 -10.4073 -14.761 3.90886 0 0 -347.694 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 247000 -11600.3 -93.6119 208.871 -93.6119 -11339.7 101.694 212.339 95.3149 -12155.9 GPRESSURE: 247000 612.136 36.5101 93.7355 0.65269 927.066 165.717 19.9027 96.4476 -366.145 PRESSAVG: 247000 507.729 -151.319 117.495 -151.319 582.068 104.606 122.392 95.9592 -1042.55 GPRESSAVG: 247000 510.169 -148.769 115.548 -134.4 586.944 93.8068 120.936 100.548 -1039.74 TIMING: 247000 CPU: 5631.1, 0.0227881/step Wall: 5631.1, 0.0227881/step, 36.4166 hours remaining, 175.324219 MB of memory 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 6319.7278 12092.4065 5044.9669 246.2150 -113635.0201 1387.7301 1.3045 0.0000 35049.9147 -53492.7545 307.0856 -88542.6692 -53303.5516 307.7915 -11698.6346 391.0188 455195.6164 15.7487 19.1261 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 -10.5405 -14.9205 3.94972 0 0 -362.237 PRESSURE: 247100 -11534.9 -166.589 210.401 -166.589 -12124.6 -4.84183 213.15 -16.2055 -13177.1 GPRESSURE: 247100 814.811 -210.55 190.41 -333.971 575.882 0.937578 208.437 -72.8682 -1118.16 PRESSAVG: 247100 498.759 -82.1666 110.785 -82.1666 513.833 11.8158 114.324 2.10568 -978.05 GPRESSAVG: 247100 504.274 -78.0738 118.544 -85.6805 508.297 17.9302 116.186 -4.95897 -985.11 ENERGY: 247100 6371.6409 12078.5347 5058.9170 234.0689 -113639.9768 1397.6058 2.0800 0.0000 34948.0511 -53549.0784 306.1931 -88497.1294 -53364.0718 307.3944 -12278.8781 90.8430 455592.2696 11.5139 9.1537 SMD 247200 -10.6527 -14.9545 3.96498 0 0 -367.886 PRESSURE: 247200 -11750.2 -90.9988 17.8508 -90.9988 -12381.4 -125.542 23.1782 -133.548 -13512.8 GPRESSURE: 247200 633.697 -5.40648 -66.2019 25.552 438.413 -334.996 176.986 -103.598 -1041.87 PRESSAVG: 247200 662.245 -55.149 133.024 -55.149 478.537 122.881 138.387 114.49 -1134.92 GPRESSAVG: 247200 658.598 -49.3531 122.479 -61.6991 483.041 123.235 133.461 123.82 -1134.54 ENERGY: 247200 6351.3829 12155.8238 5022.8962 238.1451 -113640.8252 1295.9144 1.8442 0.0000 35045.8589 -53528.9597 307.0500 -88574.8186 -53345.2960 307.5810 -12548.1389 10.0804 455042.6683 1.9548 2.3665 SMD 247300 -10.7179 -14.954 3.87968 0 0 -338.598 PRESSURE: 247300 -11763.8 151.672 -94.4391 151.672 -12234.7 328.956 -85.4861 322.679 -13395.9 GPRESSURE: 247300 510.853 173.583 -85.0284 91.3261 424.099 182.398 58.864 115.428 -1337.72 PRESSAVG: 247300 724.144 18.6763 72.6697 18.6763 482.51 160.955 83.1753 154.854 -1101.56 GPRESSAVG: 247300 720.515 10.9075 76.2762 19.5487 477.517 159.539 99.5672 147.593 -1106.79 ENERGY: 247300 6426.0558 12086.1072 4992.1019 239.8646 -113680.1675 1279.0305 2.7748 0.0000 35189.2778 -53464.9549 308.3066 -88654.2327 -53288.5239 308.4136 -12464.8227 -134.2568 455200.7224 35.0297 30.4146 SMD 247400 -10.4264 -14.3307 3.97987 0 0 -373.751 PRESSURE: 247400 -11690.5 -225.559 207.625 -225.559 -12342.4 434.838 216.959 423.938 -13084 GPRESSURE: 247400 602.08 93.6472 -36.1553 -10.8638 349.738 239.445 120.639 210.034 -1113.71 PRESSAVG: 247400 639.004 -177.914 150.766 -177.914 461.301 91.9406 160.27 84.635 -1109.88 GPRESSAVG: 247400 636.892 -168.366 147.004 -172.582 461.663 90.9415 149.85 78.1002 -1110.1 ENERGY: 247400 6359.0208 12128.0841 5046.4912 251.3486 -113373.0592 1091.1036 1.9851 0.0000 35041.8986 -53453.1272 307.0153 -88495.0258 -53277.2553 308.6276 -12372.2978 -53.9637 455116.3834 -3.1920 -3.8497 SMD 247500 -10.113 -14.3342 4.20929 0 0 -453.8 PRESSURE: 247500 -11107.1 -88.5903 83.43 -88.5903 -12054.2 350.086 98.9881 343.021 -13005.1 GPRESSURE: 247500 970.769 102.959 236.263 -103.931 361.296 179.335 285.74 249.765 -840.176 PRESSAVG: 247500 545.76 -120.848 91.8592 -120.848 458.204 142.718 105.178 134.945 -1109.45 GPRESSAVG: 247500 549.75 -130.035 97.7895 -131.913 454.908 138.221 110.703 138.862 -1110.01 ENERGY: 247500 6368.8777 12152.1352 5067.7176 259.3126 -113495.5655 1105.5476 2.1246 0.0000 34998.4326 -53541.4177 306.6345 -88539.8502 -53365.2008 307.4223 -12055.4679 163.9629 453669.6732 -35.1608 -35.1192 SMD 247600 -10.1109 -14.3024 4.1364 0 0 -428.824 PRESSURE: 247600 -11624.9 -270.798 45.7961 -270.798 -11693.1 154.706 63.74 149.528 -13019.2 GPRESSURE: 247600 367.2 132.142 211.16 119.982 353.527 207.087 158.104 31.7721 -1239.65 PRESSAVG: 247600 620.143 -84.9141 103.512 -84.9141 443.964 199.53 119.15 191.559 -990.068 GPRESSAVG: 247600 617.18 -87.072 105.465 -72.7269 445.324 205.172 116.58 199.687 -987.595 ENERGY: 247600 6323.7614 12142.9073 5039.0829 244.7438 -113246.2647 811.5245 1.9688 0.0000 35160.1682 -53522.1077 308.0515 -88682.2759 -53332.9301 307.5838 -12112.3994 -172.9758 454173.6602 24.6798 24.9697 SMD 247700 -10.5164 -14.3882 4.23013 0 0 -461.731 PRESSURE: 247700 -11743.4 102.103 -188.491 102.103 -11463.9 324.809 -169.493 312.418 -12511.4 GPRESSURE: 247700 469.279 -18.4312 -76.3253 92.9788 900.242 231.726 135.935 139.224 -701.344 PRESSAVG: 247700 508.343 29.6561 12.5297 29.6561 458.651 166.6 30.526 157.438 -1011.66 GPRESSAVG: 247700 511.852 36.2581 5.85797 24.0073 463.295 170.619 38.7775 155.393 -1012.55 ENERGY: 247700 6302.7135 12195.8077 5021.0089 241.3686 -113411.2501 1126.2678 2.9443 0.0000 34960.0772 -53561.0620 306.2985 -88521.1392 -53377.0702 307.3069 -11906.2192 222.7255 453685.5136 -14.8873 -12.4683 SMD 247800 -10.2124 -14.0955 4.38502 0 0 -515.888 PRESSURE: 247800 -12188 3.10694 93.4833 3.10694 -12291.9 350.736 108.272 344.053 -13304.1 GPRESSURE: 247800 195.691 -48.8695 31.5135 100.794 44.9664 175.707 37.183 111.882 -1495.04 PRESSAVG: 247800 595.37 -6.63745 87.057 -6.63745 495.755 158.635 103.435 149.751 -1110.54 GPRESSAVG: 247800 598.059 -11.3367 90.6733 -6.39186 499.027 158.658 86.484 147.61 -1106.55 ENERGY: 247800 6366.8344 12178.3305 4984.4555 235.3691 -113403.8377 1023.7016 1.4900 0.0000 35028.4159 -53585.2406 306.8972 -88613.6566 -53398.3230 307.0727 -12594.6642 -418.1261 454176.2773 -6.4715 -3.1541 SMD 247900 -10.0974 -13.8472 4.08715 0 0 -412.758 PRESSURE: 247900 -11947.6 -305.778 387.582 -305.778 -11948.8 44.7193 400.92 40.5011 -13584.4 GPRESSURE: 247900 469.423 -262.624 143.907 -217.117 563.784 120.75 243.106 131.785 -1458.04 PRESSAVG: 247900 491.099 -15.5577 14.642 -15.5577 526.942 126.506 29.5941 118.639 -1033.01 GPRESSAVG: 247900 498.795 -7.25651 20.0476 -19.1573 513.724 124.241 38.3889 123.084 -1031.67 ENERGY: 247900 6377.9131 12326.9139 5010.7359 250.7696 -113370.5321 1011.6647 1.1917 0.0000 34856.0434 -53535.2998 305.3870 -88391.3432 -53347.3731 306.5552 -12493.5903 -141.6125 454630.3225 -4.9912 -6.3841 SMD 248000 -9.95808 -13.9577 3.83216 0 0 -324.523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 248000 -11608.1 94.6309 383.321 94.6309 -12164.9 438.034 395.654 424.894 -12969.1 GPRESSURE: 248000 676.332 -173.131 189.992 -13.395 513.682 371.864 226.832 234.211 -846.99 PRESSAVG: 248000 581.58 -147.6 -7.55759 -147.6 576.802 152.873 4.57248 145.379 -1107.31 GPRESSAVG: 248000 575.341 -150.033 -11.0302 -146.662 589.834 149.741 11.2169 144.015 -1109.18 TIMING: 248000 CPU: 5653.91, 0.0228092/step Wall: 5653.91, 0.0228092/step, 36.4441 hours remaining, 175.324219 MB of memory 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 6219.2320 12154.8402 5077.9648 238.7477 -113887.6024 1468.6448 1.5898 0.0000 35195.7736 -53530.8094 308.3635 -88726.5830 -53342.8298 308.0957 -12247.3579 114.3414 454274.7914 17.0230 18.6668 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 -9.94768 -13.8307 3.89153 0 0 -345.493 PRESSURE: 248100 -11685.8 -219.09 73.2501 -219.09 -12160.2 313.804 89.4788 303.443 -13740.3 GPRESSURE: 248100 490.531 -278.389 3.23517 -258.484 399.673 96.142 -26.1433 84.8517 -1516 PRESSAVG: 248100 641.693 -59.8886 73.3122 -59.8886 542.943 137.319 88.039 124.777 -1215.86 GPRESSAVG: 248100 644.282 -68.1317 64.7077 -59.8288 539.16 129.722 90.2409 123.674 -1218.47 ENERGY: 248100 6335.5654 12077.5859 4979.6102 241.2285 -113537.2362 1264.4973 1.5759 0.0000 35131.1154 -53506.0576 307.7970 -88637.1730 -53322.4956 308.4333 -12528.7816 -208.5994 454656.6747 -10.4083 -11.6759 SMD 248200 -10.4935 -14.0888 3.8583 0 0 -334.297 PRESSURE: 248200 -11279.9 -156.76 360.161 -156.76 -12010.3 72.0014 371.617 65.3976 -13119.4 GPRESSURE: 248200 833.507 -150.935 173.403 -98.3067 258.312 -97.5137 314.306 -188.044 -985.164 PRESSAVG: 248200 709.95 -80.2675 33.1895 -80.2675 546.89 4.66758 49.2897 -3.2107 -1094.58 GPRESSAVG: 248200 701.582 -70.2407 39.1474 -76.0396 542.383 12.5396 45.2014 4.06149 -1094.69 ENERGY: 248200 6356.7283 12170.3774 5056.1900 240.5202 -113596.3618 1329.8220 0.8608 0.0000 34938.3359 -53503.5272 306.1080 -88441.8631 -53320.0901 308.0247 -12136.5252 35.5515 454064.9099 54.0850 49.7573 LDB: ============= START OF LOAD BALANCING ============== 5667.1 LDB: ============== END OF LOAD BALANCING =============== 5667.1 SMD 248300 -10.5328 -13.8243 4.18372 0 0 -447.696 PRESSURE: 248300 -11499 -425.909 92.637 -425.909 -11564.9 150.194 101.083 143.708 -13132.9 GPRESSURE: 248300 483.664 -309.161 124.882 -238.347 742.874 71.3445 196.742 -192.718 -1070.75 PRESSAVG: 248300 609.451 -103.774 81.552 -103.774 508.163 74.6423 91.2426 70.0432 -1218.28 GPRESSAVG: 248300 610.87 -102.672 81.5304 -100.791 508.943 75.1923 87.2723 63.1402 -1209.87 ENERGY: 248300 6272.1774 12129.8778 5038.0345 262.5491 -113614.0806 1177.5073 2.2722 0.0000 35285.8550 -53445.8074 309.1527 -88731.6624 -53260.9681 308.0471 -12065.6057 51.9282 454933.5171 -33.5544 -30.0185 LDB: ============= START OF LOAD BALANCING ============== 5669.37 LDB: TIME 5669.37 LOAD: AVG 1.56558 MAX 1.62453 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28462 LDB: TIME 5669.37 LOAD: AVG 1.56558 MAX 1.62453 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28462 LDB: ============== END OF LOAD BALANCING =============== 5669.37 SMD 248400 -10.1639 -14.1098 4.14623 0 0 -435.019 PRESSURE: 248400 -11841.5 23.7318 138.458 23.7318 -11936.8 495.264 148.726 486.762 -13374.8 GPRESSURE: 248400 278.142 -13.2816 91.0359 -120.882 452.709 373.762 119.663 199.041 -1437.9 PRESSAVG: 248400 575.648 -81.6755 -2.08352 -81.6755 587.483 119.104 7.01594 109.581 -1119.59 GPRESSAVG: 248400 580.73 -91.7189 -5.26438 -90.0292 586.382 116.55 7.77306 109.419 -1124.65 ENERGY: 248400 6304.3648 12271.7059 5046.6758 242.3180 -113580.9381 1191.8664 1.5183 0.0000 35002.6059 -53519.8830 306.6711 -88522.4889 -53336.7518 307.8253 -12384.3726 -235.6817 455667.8916 14.5146 14.1550 SMD 248500 -9.98668 -13.9147 4.01472 0 0 -389.68 PRESSURE: 248500 -11795.1 -184.874 40.8426 -184.874 -11736.5 369.413 50.717 361.031 -13473.4 GPRESSURE: 248500 672.129 -246.18 -64.8486 -166.547 746.672 162.633 -106.446 215.487 -1340.14 PRESSAVG: 248500 488.809 -91.5436 25.0922 -91.5436 682.204 245.351 34.2513 241.021 -1135.96 GPRESSAVG: 248500 492.917 -92.138 19.9301 -91.4408 682.901 249.962 27.3822 234.451 -1137.96 ENERGY: 248500 6267.0451 12132.5155 5068.6416 270.7299 -113568.6530 1331.5047 2.4163 0.0000 34923.3132 -53572.4867 305.9764 -88495.7999 -53385.8878 307.3311 -12334.9917 26.2190 455187.6556 11.6850 12.6205 SMD 248600 -9.80319 -14.0516 4.27633 0 0 -480.909 PRESSURE: 248600 -11385.2 104.008 -379.369 104.008 -11615.7 499.922 -365.477 492.739 -12902.4 GPRESSURE: 248600 794.605 41.1232 -279.016 -69.9372 773.593 244.82 -114.204 118.349 -815.447 PRESSAVG: 248600 522.8 -117.153 -25.9433 -117.153 636.177 265.177 -14.5654 257.648 -1201.13 GPRESSAVG: 248600 517.728 -111.188 -12.6919 -119.256 632.314 260.764 -9.89377 263.502 -1199.59 ENERGY: 248600 6363.3103 12085.9330 5104.0157 266.2964 -113632.0323 1168.4270 2.1761 0.0000 35086.8567 -53555.0171 307.4092 -88641.8738 -53373.0398 307.2213 -11967.7648 250.9171 454440.3257 -14.0509 -16.5160 SMD 248700 -10.1841 -14.5448 4.30534 0 0 -491.333 PRESSURE: 248700 -11601.8 -107.154 302.695 -107.154 -11689.5 555.227 315.264 552.707 -13079.1 GPRESSURE: 248700 546.647 -205.97 260.494 -54.8955 621.529 156.457 434.557 261.217 -1151.87 PRESSAVG: 248700 530.847 -118.868 30.393 -118.868 539.344 238.035 45.3054 236.128 -1098.15 GPRESSAVG: 248700 523.518 -108.548 35.0644 -122.357 542.952 240.635 43.2051 230.438 -1104.87 ENERGY: 248700 6383.8181 12153.8348 5059.4366 254.5521 -113383.7339 1164.7784 2.5198 0.0000 34862.2954 -53502.4986 305.4418 -88364.7940 -53318.0362 307.3662 -12123.4697 5.4348 455099.1319 -9.3205 -12.8015 SMD 248800 -10.4343 -14.7473 4.24741 0 0 -471.558 PRESSURE: 248800 -11554 -413.618 -57.9424 -413.618 -12335.1 168.393 -42.8204 163.991 -13542.3 GPRESSURE: 248800 487.451 -135.344 -1.85159 -392.941 -42.8402 -57.8277 185.796 82.1951 -1462.06 PRESSAVG: 248800 594.184 -134.558 89.1961 -134.558 526.257 210.278 102.294 206.225 -1045.06 GPRESSAVG: 248800 596.574 -149.063 83.2285 -123.658 529.182 206.74 104.367 210.221 -1040.43 ENERGY: 248800 6394.4674 12205.9268 5070.8547 245.0467 -113304.4402 1074.1355 1.8673 0.0000 34772.5772 -53539.5647 304.6557 -88312.1419 -53357.7337 306.8089 -12477.1383 -339.1507 455700.1241 25.1278 28.4420 SMD 248900 -10.484 -14.602 4.08529 0 0 -415.585 PRESSURE: 248900 -11196.5 -120.663 -164.115 -120.663 -11754.4 763.928 -150.509 758.784 -13122.7 GPRESSURE: 248900 891.403 -169.305 -89.9171 -112.884 384.786 386.91 75.9414 309.784 -957.244 PRESSAVG: 248900 646.429 -117.443 -0.33949 -117.443 563.051 175.063 12.7402 172.814 -1204.79 GPRESSAVG: 248900 651.819 -117.056 -7.48793 -129.819 557.817 177.981 13.1785 163.492 -1199.23 ENERGY: 248900 6326.0846 12062.7635 5033.1627 234.3675 -113416.2888 1177.9783 1.6749 0.0000 35131.6160 -53448.6412 307.8014 -88580.2572 -53269.8668 307.4783 -12024.5292 106.3151 455562.7459 1.5621 3.4677 SMD 249000 -10.1847 -14.5801 4.32779 0 0 -500.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 249000 -11613.7 88.7118 -148.468 88.7118 -11352.6 464.629 -140.381 455.075 -13144.6 GPRESSURE: 249000 439.633 -42.0224 -200.751 139.271 711.311 268.069 16.2898 56.3049 -956.506 PRESSAVG: 249000 565.206 -122.334 56.0929 -122.334 417.894 181.705 67.7378 175.316 -1009.68 GPRESSAVG: 249000 561.867 -121.477 58.6487 -101.169 425.834 186.307 64.6206 182.728 -1012.63 TIMING: 249000 CPU: 5676.63, 0.0227213/step Wall: 5676.63, 0.0227213/step, 36.2972 hours remaining, 175.324219 MB of memory 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 6417.9498 12058.8306 4992.8605 258.3887 -113243.8178 1227.1003 1.4406 0.0000 34857.0598 -53430.1875 305.3959 -88287.2473 -53257.6982 307.0196 -12036.9643 64.8127 456432.0438 -8.8602 -8.3080 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 -10.1317 -14.7563 4.14062 0 0 -435.503 PRESSURE: 249100 -11500.3 -437.966 36.9799 -437.966 -11789 320.586 51.1525 317.543 -12942.2 GPRESSURE: 249100 451.167 -289.768 -70.9848 -192.499 493.712 75.3193 140.936 151.06 -901.757 PRESSAVG: 249100 415.994 -97.0892 15.6831 -97.0892 427.85 182.401 25.9081 175.029 -970.697 GPRESSAVG: 249100 421.642 -92.9329 12.743 -99.1572 422.221 184.753 27.2798 179.19 -975.986 ENERGY: 249100 6277.9276 12109.7893 5074.1271 233.9040 -113336.5786 1125.3071 1.4808 0.0000 35149.4332 -53364.6095 307.9575 -88514.0427 -53183.1485 307.3759 -12077.1655 14.3738 456359.2715 -42.2844 -44.0412 SMD 249200 -10.5954 -14.6143 4.57093 0 0 -585.335 PRESSURE: 249200 -11422.4 -68.4644 395.973 -68.4644 -12201.4 110.546 406.071 117.707 -13505.8 GPRESSURE: 249200 736.996 95.3266 292.799 -183.571 437.352 239.529 217.789 113.716 -1385.96 PRESSAVG: 249200 636.447 20.1706 47.0383 20.1706 455.421 106.809 58.6656 108.014 -1139.01 GPRESSAVG: 249200 634.573 16.8486 50.0652 13.7525 457.32 108.943 68.5623 110.085 -1131.17 ENERGY: 249200 6335.7388 12151.9263 5001.3817 244.6170 -113566.5597 1281.1659 0.4116 0.0000 35115.1052 -53436.2132 307.6567 -88551.3184 -53250.2360 307.8131 -12376.5262 -70.5385 456352.3541 -15.7142 -13.0919 SMD 249300 -10.169 -14.6433 4.26431 0 0 -479.164 PRESSURE: 249300 -11462.3 -49.8694 156.86 -49.8694 -12065.3 105.657 173.595 104.849 -13388.7 GPRESSURE: 249300 813.468 -97.3018 45.6335 23.5112 565.243 85.0451 245.012 90.2255 -971.122 PRESSAVG: 249300 734.631 -10.2967 -28.3119 -10.2967 477.968 24.5373 -14.5059 28.1974 -1205.97 GPRESSAVG: 249300 732.745 -18.4988 -29.0096 -8.6922 477.035 25.6418 -23.3519 18.2935 -1219.07 ENERGY: 249300 6358.9447 12261.3474 4979.4995 240.1307 -113495.2115 1218.1089 1.9252 0.0000 35029.6330 -53405.6220 306.9079 -88435.2550 -53220.3590 307.9044 -12305.4436 135.8631 456101.5412 2.2104 -3.0953 SMD 249400 -10.2232 -14.274 4.17154 0 0 -447.286 PRESSURE: 249400 -11826.3 152.323 -209.725 152.323 -11734.1 282.456 -191.9 275.389 -13809.2 GPRESSURE: 249400 630.523 242.857 -72.2848 51.7453 554.839 339.264 -10.4797 270.314 -1214.7 PRESSAVG: 249400 620.349 9.64821 30.5576 9.64821 569.663 68.7108 50.8803 61.0078 -1156.03 GPRESSAVG: 249400 618.374 18.2765 34.6542 1.45599 565.844 62.8804 58.5408 60.4279 -1152.63 ENERGY: 249400 6299.8538 12012.0938 4956.6656 251.8129 -113476.3003 1212.7179 2.2184 0.0000 35270.9612 -53469.9767 309.0222 -88740.9379 -53280.3509 307.6787 -12456.5191 -9.7802 455887.5388 11.3272 10.5296 SMD 249500 -9.67796 -14.1606 4.08158 0 0 -416.381 PRESSURE: 249500 -11548.1 -201.089 -8.0769 -201.089 -11321.1 -29.1085 4.40143 -36.9409 -12901.6 GPRESSURE: 249500 493.644 -199.404 71.3957 -85.3169 669.548 -140.322 43.9542 -222.911 -1108.6 PRESSAVG: 249500 556.824 -9.40384 67.0019 -9.40384 590.452 133.656 82.9874 124.044 -1098.71 GPRESSAVG: 249500 549.344 -17.7943 62.982 -9.88125 587.648 128.044 72.6296 125.186 -1091.58 ENERGY: 249500 6271.3829 12129.7053 5035.1599 254.4755 -113358.9195 1080.7165 1.8372 0.0000 35074.7656 -53510.8765 307.3033 -88585.6421 -53323.8346 307.7860 -11923.5868 18.1981 456371.0051 16.1874 15.1372 SMD 249600 -9.8391 -14.0465 4.04282 0 0 -403.263 PRESSURE: 249600 -11135.3 179.817 -48.4421 179.817 -11486.8 14.9012 -29.5774 8.39977 -13110.8 GPRESSURE: 249600 906.171 15.674 67.4739 109.075 384.074 -26.9808 -44.822 -24.5157 -939.897 PRESSAVG: 249600 525.729 -85.0856 55.444 -85.0856 517.962 -15.5578 70.5576 -22.4475 -1114.15 GPRESSAVG: 249600 530.82 -77.6385 60.7716 -79.8737 517.827 -10.0962 72.7642 -25.7711 -1117.99 ENERGY: 249600 6311.7482 12148.7508 5036.5120 253.6748 -113745.3707 1406.9115 2.7830 0.0000 35183.3374 -53401.6530 308.2545 -88584.9904 -53217.1783 307.4408 -11910.9643 116.7825 455316.0884 -23.4857 -23.1158 SMD 249700 -9.96917 -14.3102 4.08808 0 0 -419.333 PRESSURE: 249700 -11649.3 60.283 127.123 60.283 -11753.7 -280.703 150.897 -278.926 -13086.2 GPRESSURE: 249700 410.793 -153.753 187.675 -110.291 104.516 -247.464 409.748 -485.951 -930.92 PRESSAVG: 249700 565.246 -22.7901 114.342 -22.7901 502.449 42.7095 137.671 40.2411 -1073.86 GPRESSAVG: 249700 571.757 -19.3227 118.551 -34.2063 507.629 32.0727 140.589 46.3333 -1075.98 ENERGY: 249700 6368.6719 12158.7674 4985.9724 238.0931 -113499.7695 1263.0315 4.0335 0.0000 35130.1722 -53351.0275 307.7887 -88481.1997 -53165.9176 308.6729 -12163.0595 -138.5371 457007.0618 -2.0551 1.1357 SMD 249800 -9.91054 -14.2641 3.80668 0 0 -321.925 PRESSURE: 249800 -12002.1 251.811 242.829 251.811 -12329.1 198.413 261.11 189.133 -13278.6 GPRESSURE: 249800 194.032 -14.5603 212.833 28.758 152.983 -77.198 77.5743 -122.163 -1103.56 PRESSAVG: 249800 551.387 54.9005 33.1027 54.9005 565.423 -128.157 53.9206 -130.628 -1150.11 GPRESSAVG: 249800 552.788 45.2534 28.2977 68.9891 563.785 -117.895 60.5473 -121.965 -1141.24 ENERGY: 249800 6280.8076 12198.0248 5029.3376 244.8294 -113292.4023 1158.7981 2.5579 0.0000 35023.6621 -53354.3848 306.8555 -88378.0470 -53161.7506 308.2387 -12536.5851 -252.1802 456827.0853 -11.1013 -8.2213 SMD 249900 -10.3808 -14.5112 3.91478 0 0 -359.824 PRESSURE: 249900 -11700.5 -182.882 419.967 -182.882 -11826.9 -72.4619 430.34 -79.3887 -12912.5 GPRESSURE: 249900 665.01 -86.2706 395.512 -129.193 583.598 -67.4298 212.076 -130.46 -892.632 PRESSAVG: 249900 527.506 1.47256 57.1406 1.47256 398.355 -112.705 73.016 -121.34 -1038.92 GPRESSAVG: 249900 523.612 10.6794 59.0705 -6.16989 404.258 -100.19 61.6425 -124.191 -1047.19 ENERGY: 249900 6294.8955 12173.9798 5001.0849 241.5932 -113444.0011 1439.2080 1.6062 0.0000 34929.5725 -53362.0610 306.0312 -88291.6335 -53177.3394 308.6678 -12146.6302 118.6589 456576.3187 -37.6876 -39.7719 SMDTITLE: TS CURRENT_POSITION FORCE SMD 250000 -10.7912 -14.3752 4.01466 0 0 -394.87 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 250000 -11763.2 -40.2095 -66.2847 -40.2095 -12350.5 -493.847 -60.1864 -499.367 -13497.1 GPRESSURE: 250000 622.897 32.8368 156.293 -44.0194 56.3413 -290.765 144.967 -118.863 -1359.89 PRESSAVG: 250000 711.87 6.84977 89.8959 6.84977 397.882 -31.4383 96.8891 -35.3169 -1076.83 GPRESSAVG: 250000 704.728 -1.54487 95.1913 15.065 396.962 -40.9614 100.091 -31.5367 -1067.98 TIMING: 250000 CPU: 5699.45, 0.0228196/step Wall: 5699.45, 0.0228196/step, 36.448 hours remaining, 175.324219 MB of memory 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 6377.7558 12123.9859 4971.6866 269.1991 -113440.9385 1202.5054 0.6315 0.0000 35100.9933 -53394.1810 307.5331 -88495.1743 -53208.5382 307.8523 -12536.9462 -226.8840 456754.6822 10.9739 11.2378 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 -10.592 -14.4282 4.10003 0 0 -424.874 PRESSURE: 250100 -11218.6 184.153 9.7207 184.153 -11903.1 -241.371 19.5725 -258.213 -13494.3 GPRESSURE: 250100 909.933 10.1786 67.2209 48.5565 566.295 17.82 3.12554 -74.0436 -1432.35 PRESSAVG: 250100 553.799 -8.98179 151.256 -8.98179 448.444 -28.4 159.151 -39.905 -1008.31 GPRESSAVG: 250100 564.265 2.7914 135.089 -22.7876 439.579 -30.9373 156.254 -43.8107 -1015.85 ENERGY: 250100 6381.3532 12240.6104 5032.5462 261.3325 -113313.1569 1198.0104 1.7285 0.0000 34799.0832 -53398.4925 304.8879 -88197.5757 -53216.6654 307.4051 -12205.3280 14.6245 456853.4857 -2.0240 -4.0029 SMD 250200 -10.5354 -13.9326 4.17339 0 0 -450.706 PRESSURE: 250200 -11447.4 -319.966 -231.387 -319.966 -12178 -335.379 -219.688 -345.769 -13557.8 GPRESSURE: 250200 593.741 -230.094 -155.055 -343.695 314.848 -185.06 -87.128 50.2267 -1493.2 PRESSAVG: 250200 620.445 -118.347 13.4959 -118.347 447.714 -28.6165 27.0668 -40.1806 -1063.27 GPRESSAVG: 250200 614.712 -119.057 20.9606 -113.381 459.85 -27.4913 28.6546 -34.9879 -1063.48 ENERGY: 250200 6348.5407 12205.2463 5077.7893 230.3198 -113623.9667 1270.5058 1.8416 0.0000 35067.1874 -53422.5359 307.2369 -88489.7232 -53237.1615 307.2726 -12394.4069 -194.8715 456020.0392 1.6308 3.6931 SMD 250300 -10.2901 -14.0771 4.31513 0 0 -500.295 PRESSURE: 250300 -11636.2 -313.476 200.788 -313.476 -11819.5 -247.461 215.449 -254.462 -13772.3 GPRESSURE: 250300 547.412 -249.271 268.514 -197.42 406.198 -231.86 124.816 -101.674 -1606.44 PRESSAVG: 250300 644.077 -95.2626 21.2461 -95.2626 501.448 12.692 33.7453 4.53357 -1188.48 GPRESSAVG: 250300 642.953 -100.327 17.0706 -87.8222 497.407 16.7494 35.8875 5.3862 -1182.63 ENERGY: 250300 6276.7259 12231.8207 5018.8521 260.8020 -113219.8809 1009.0635 2.0191 0.0000 34953.1940 -53467.4036 306.2381 -88420.5976 -53283.5400 307.5884 -12409.3483 -217.6085 456390.3733 -14.3177 -14.0910 SMD 250400 -10.4086 -14.3571 4.12246 0 0 -433.71 PRESSURE: 250400 -11627.2 -132.497 222.652 -132.497 -11470.3 219.527 238.27 211.489 -13095.2 GPRESSURE: 250400 478.337 18.8541 122.913 62.5519 976.817 100.488 156.242 236.361 -754.614 PRESSAVG: 250400 614.425 -87.8059 37.4597 -87.8059 510.692 -24.2776 52.729 -35.713 -1139.85 GPRESSAVG: 250400 616.866 -88.2104 40.5905 -92.7938 505.871 -30.3353 64.1456 -47.9121 -1138.66 ENERGY: 250400 6289.0337 12219.0196 5014.4991 251.8280 -113484.8878 1245.7538 2.2291 0.0000 34952.8915 -53509.6331 306.2355 -88462.5246 -53324.0727 308.0082 -12064.2123 233.5135 455640.5670 -4.9097 -5.3094 SMD 250500 -10.8857 -14.3635 4.21188 0 0 -465.121 PRESSURE: 250500 -11639.7 -377.296 185.868 -377.296 -12309.1 -180.165 197.759 -186.602 -13263.9 GPRESSURE: 250500 500.458 -23.3313 -134.4 -261.816 271.275 -210.181 150.524 -47.4842 -1029.78 PRESSAVG: 250500 517.535 -149.221 115.021 -149.221 548.905 -10.2386 128.821 -17.594 -1146.29 GPRESSAVG: 250500 515.513 -144.34 109.301 -155.926 555.876 -4.72976 123.346 -13.0889 -1155.41 ENERGY: 250500 6183.7001 12269.7897 5059.3991 254.9950 -113513.8715 1123.8816 1.2522 0.0000 35129.5068 -53491.3470 307.7829 -88620.8538 -53299.4976 307.2647 -12404.2446 -86.0148 455187.9626 -26.6154 -28.0076 SMD 250600 -10.5815 -13.9866 4.25566 0 0 -480.678 PRESSURE: 250600 -10640.1 -174.818 253.316 -174.818 -11309.6 74.6185 258.931 74.2697 -13040.4 GPRESSURE: 250600 1196.36 15.5605 42.1648 -113.316 1073.95 267.37 176.593 234.147 -718.948 PRESSAVG: 250600 558.15 -77.8098 139.814 -77.8098 519.141 1.78106 149.764 2.3308 -1096.53 GPRESSAVG: 250600 563.721 -76.9427 147.968 -67.3813 508.568 -5.73022 146.002 11.7187 -1093.46 ENERGY: 250600 6350.0199 12254.1936 5002.2652 241.9946 -113726.7403 1226.0422 0.8845 0.0000 35091.2648 -53560.0755 307.4478 -88651.3403 -53384.5117 307.3776 -11663.3671 517.1225 454895.4255 -6.4123 -7.0559 SMD 250700 -9.97672 -13.8306 4.12631 0 0 -436.089 PRESSURE: 250700 -12080.7 -344.96 510.909 -344.96 -12375.2 35.6907 517.888 19.8605 -13791.6 GPRESSURE: 250700 198.227 -186.039 239.42 -209.608 79.6889 247.299 168.469 106.561 -1701.59 PRESSAVG: 250700 547.98 -100.969 227.563 -100.969 511.119 2.34033 235.018 -10.2847 -1033.71 GPRESSAVG: 250700 541.79 -103.948 233.954 -102.105 521.934 9.245 232.538 -23.8284 -1039.92 ENERGY: 250700 6393.8954 12243.5596 5016.1564 238.7079 -113487.3710 1144.5154 1.7950 0.0000 34889.6372 -53559.1040 305.6813 -88448.7412 -53376.8525 306.9610 -12749.1733 -474.5583 455506.2408 8.4620 7.9362 SMD 250800 -10.1359 -13.7206 4.10832 0 0 -430.188 PRESSURE: 250800 -11676.6 219.801 -185.383 219.801 -11981.8 331.303 -174.723 315.023 -13035.7 GPRESSURE: 250800 487.511 185.549 -234.01 104.888 354.243 305.158 10.2941 186.182 -1232.52 PRESSAVG: 250800 528.194 -85.6599 179.289 -85.6599 561.524 43.8317 185.012 27.438 -1010.78 GPRESSAVG: 250800 529.305 -94.4483 180.766 -93.1485 557.342 36.3833 187.809 28.8003 -1007.59 ENERGY: 250800 6397.7482 12209.7657 5046.8593 253.0231 -113503.5698 1092.2332 1.3506 0.0000 34889.7066 -53612.8830 305.6819 -88502.5896 -53432.8577 306.9292 -12231.3836 -130.2550 455406.8788 26.3144 26.3518 SMD 250900 -10.3703 -13.9879 4.42339 0 0 -539.987 PRESSURE: 250900 -12139.9 -155.548 -253.329 -155.548 -11820.9 50.1584 -239.02 45.6844 -12723.5 GPRESSURE: 250900 209.317 -86.7852 -120.476 -146.092 415.542 -61.0461 -72.471 -64.1656 -1002.46 PRESSAVG: 250900 429.47 -15.4416 -7.49878 -15.4416 555.678 94.853 5.10229 86.5745 -973.85 GPRESSAVG: 250900 437.305 -9.91774 -14.8782 -25.0398 554.323 91.7523 6.33607 81.6532 -975.124 ENERGY: 250900 6423.7440 12167.2434 5061.4732 247.4895 -114033.1527 1321.4164 1.3231 0.0000 35155.5981 -53654.8651 308.0115 -88810.4632 -53476.2489 307.3507 -12228.1014 -125.8685 454351.3326 3.7659 5.5013 SMD 251000 -10.7853 -14.3925 4.33271 0 0 -508.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 251000 -11548.2 229.65 115.093 229.65 -11250 131.619 132.333 121.642 -12582.9 GPRESSURE: 251000 850.928 56.6437 170.439 148.275 788.687 105.004 110.69 -38.0092 -491.805 PRESSAVG: 251000 482.396 3.03552 71.9719 3.03552 612.481 -33.2732 87.1401 -41.4675 -1104.83 GPRESSAVG: 251000 478.47 4.77933 69.326 14.8633 612.26 -30.435 81.1359 -29.192 -1097.6 TIMING: 251000 CPU: 5722.28, 0.022827/step Wall: 5722.28, 0.022827/step, 36.4534 hours remaining, 175.324219 MB of memory 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 6275.3379 12036.2600 4999.1334 261.1502 -113563.2583 1185.1711 2.2883 0.0000 35121.2039 -53682.7137 307.7101 -88803.9176 -53497.1462 306.8606 -11793.7111 382.6033 454934.7094 -3.3163 -2.2905 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 -10.9079 -14.8117 4.10837 0 0 -431.245 PRESSURE: 251100 -11957.4 -77.3528 -44.4941 -77.3528 -11700.8 -390.436 -37.6222 -402.659 -13154.2 GPRESSURE: 251100 365.616 -109.902 141.798 -146.196 719.287 -301.675 121.888 -218.658 -874.03 PRESSAVG: 251100 474.092 -20.8125 -19.8788 -20.8125 612.382 10.6944 -6.98028 -0.78105 -1094.03 GPRESSAVG: 251100 474.582 -10.7762 -15.7789 -25.8165 624.246 12.5313 2.10187 -3.95531 -1090.58 ENERGY: 251100 6326.8903 12161.4050 4994.0350 250.1348 -113859.3659 1290.6837 3.6926 0.0000 35047.0515 -53785.4729 307.0605 -88832.5244 -53603.1966 306.7326 -12270.7712 70.2907 455285.9780 -2.5175 2.7506 SMD 251200 -11.1625 -14.3335 4.04257 0 0 -408.733 PRESSURE: 251200 -12008.3 -90.5359 -305.574 -90.5359 -11965.3 -9.93752 -299.742 -25.2237 -13370 GPRESSURE: 251200 422.847 -216.011 -95.5966 -187.189 538.052 -100.207 -188.349 7.08708 -1216.37 PRESSAVG: 251200 633.859 -158.41 37.5373 -158.41 612.422 -60.263 45.6396 -72.9879 -1179.61 GPRESSAVG: 251200 625.393 -167.333 40.4704 -153.774 620.231 -60.6306 44.3088 -75.9137 -1180.76 ENERGY: 251200 6365.1633 12132.6281 5003.6055 244.9526 -113922.1197 1470.4618 4.2702 0.0000 34974.8436 -53726.1947 306.4278 -88701.0383 -53538.0306 307.5857 -12447.8796 -85.1553 454832.0062 22.2239 21.6215 SMD 251300 -11.1709 -14.4153 4.10727 0 0 -431.56 PRESSURE: 251300 -11647 -302.62 -188.072 -302.62 -11750.8 -535.03 -177.188 -544.419 -13104.8 GPRESSURE: 251300 510.305 -353.933 -13.325 -189.55 630.374 -324.951 23.7685 -455.093 -799.065 PRESSAVG: 251300 580.637 -88.4219 -81.7733 -88.4219 535.789 -100.339 -73.9703 -113.682 -1088.61 GPRESSAVG: 251300 579.164 -92.1759 -83.0902 -87.6641 513.806 -96.4361 -70.613 -118.807 -1087.43 ENERGY: 251300 6315.8192 12224.5213 5005.4212 260.8276 -113807.3262 1322.9881 2.5069 0.0000 35027.6767 -53647.5652 306.8907 -88675.2419 -53466.1073 307.1162 -12167.5379 113.8715 456378.7561 9.2705 1.8472 SMD 251400 -11.2187 -14.7711 4.30783 0 0 -501.579 PRESSURE: 251400 -12071.1 -12.4314 150.154 -12.4314 -11957 72.3668 161.942 67.3191 -13661.6 GPRESSURE: 251400 269.331 54.8532 294.422 -44.6433 366.43 148.71 295.527 9.2436 -1331.38 PRESSAVG: 251400 611.308 -79.8962 98.064 -79.8962 582.302 -95.5305 109.281 -102.44 -1178.55 GPRESSAVG: 251400 616.613 -77.2928 89.7026 -77.688 590.395 -93.9699 108.301 -102.743 -1177.89 ENERGY: 251400 6444.3320 12137.9686 4957.5220 232.0001 -113787.8360 1354.7910 2.1395 0.0000 34949.9191 -53709.1635 306.2095 -88659.0826 -53531.7655 307.4258 -12563.2073 -231.8718 455501.8724 5.0214 9.7073 SMD 251500 -10.6483 -14.3088 4.09803 0 0 -429.044 PRESSURE: 251500 -11487.2 -357.187 28.7148 -357.187 -11051.8 78.7697 35.1654 67.584 -12867.8 GPRESSURE: 251500 1016.03 -127.392 114.403 -347.9 1343.74 -29.611 175.729 -155.451 -888.636 PRESSAVG: 251500 632.7 -179.422 67.0253 -179.422 601.49 -66.7058 74.9084 -77.2097 -1204.99 GPRESSAVG: 251500 629.965 -172.476 76.9141 -182.826 604.135 -65.7488 61.3924 -81.9584 -1215.57 ENERGY: 251500 6271.9083 12256.7724 4992.7219 241.8619 -113720.1478 1314.6646 1.9682 0.0000 35028.5828 -53611.6678 306.8987 -88640.2506 -53429.7103 307.0376 -11802.2489 490.3784 455667.7152 9.7325 6.1778 SMD 251600 -10.5374 -14.0321 4.14617 0 0 -446.115 PRESSURE: 251600 -12195.3 -122.109 410.495 -122.109 -11910.8 449.58 420.59 441.341 -13686.6 GPRESSURE: 251600 131.28 -121.918 269.504 -146.308 526.541 404.723 222.803 248.77 -1302.99 PRESSAVG: 251600 665.73 -117.665 61.3456 -117.665 546.719 11.773 70.8483 0.63729 -1171.61 GPRESSAVG: 251600 661.257 -134.419 56.5546 -99.4883 542.959 9.61042 73.1545 10.9408 -1168.79 ENERGY: 251600 6404.6894 12174.2761 5013.2333 245.9564 -113507.4188 1085.5076 1.7945 0.0000 34907.2225 -53674.7390 305.8354 -88581.9616 -53486.5980 306.8046 -12597.5511 -215.0560 455965.2146 13.6117 11.8092 SMD 251700 -10.6973 -14.0876 4.20755 0 0 -467.786 PRESSURE: 251700 -11164.8 207.648 -219.303 207.648 -11923.6 -149.635 -207.711 -152.901 -13087.3 GPRESSURE: 251700 689.742 121.876 100.731 275.712 341.951 -233.045 -160.053 -40.4598 -876.114 PRESSAVG: 251700 633.494 -118.545 54.8006 -118.545 608.407 31.1099 64.5866 28.9637 -1235.68 GPRESSAVG: 251700 640.356 -113.588 55.519 -134.3 602.642 33.2968 72.6974 24.4997 -1229.78 ENERGY: 251700 6333.1337 12232.5439 5010.0328 253.3191 -113483.7947 1081.1734 0.7172 0.0000 34950.0590 -53622.8156 306.2107 -88572.8747 -53435.5972 306.5522 -12058.5308 51.8597 456120.3214 2.0754 4.4043 SMD 251800 -10.241 -13.9566 4.21168 0 0 -469.567 PRESSURE: 251800 -11461.8 -247.59 -206.552 -247.59 -11620.8 169.964 -194.768 172.733 -13100.5 GPRESSURE: 251800 581.607 -244.046 -54.2595 -255.081 562.56 3.51494 -80.2589 99.3002 -797.951 PRESSAVG: 251800 658.016 -93.9904 0.577728 -93.9904 552.245 29.0192 11.3011 32.2999 -1184.38 GPRESSAVG: 251800 649.563 -85.6001 1.12929 -94.1615 557.352 24.652 9.05945 29.4124 -1190.11 ENERGY: 251800 6334.0001 12151.6817 5012.6030 253.1014 -113622.3681 1238.9317 1.2068 0.0000 34986.0850 -53644.7585 306.5263 -88630.8435 -53459.9668 306.7579 -12061.0299 115.4058 455162.7278 8.6272 5.6031 SMD 251900 -9.71656 -13.3874 4.07829 0 0 -423.574 PRESSURE: 251900 -11229.3 -162.065 163.742 -162.065 -12153.8 -217.53 174.577 -214.228 -13896.8 GPRESSURE: 251900 714.606 -99.7489 63.6014 -58.7563 202.144 -34.35 112.43 -192.574 -1501.85 PRESSAVG: 251900 741.254 -61.0733 142.339 -61.0733 515.148 46.3454 152.018 47.5997 -1245.8 GPRESSAVG: 251900 751.214 -71.7341 139.01 -54.0679 519.138 52.8259 158.049 48.023 -1239.48 ENERGY: 251900 6318.9472 12244.4890 5073.2415 247.5393 -113680.4839 1030.6087 0.8032 0.0000 35010.0660 -53754.7890 306.7364 -88764.8550 -53567.6831 306.9047 -12426.6425 -195.0325 455317.5106 3.5344 10.2919 SMD 252000 -9.59191 -12.9942 3.93645 0 0 -374.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 252000 -11080 16.4383 386.17 16.4383 -11437.2 23.8915 391.833 14.9331 -13226.6 GPRESSURE: 252000 961.326 21.6925 209.296 73.1781 1026.41 168.637 -1.49913 173.101 -966.125 PRESSAVG: 252000 675.995 -2.62243 85.7816 -2.62243 530.555 -14.9253 96.0181 -14.9845 -1178.78 GPRESSAVG: 252000 678.311 1.28649 86.771 -16.8713 539.915 -15.7704 82.9019 -2.10616 -1183.98 TIMING: 252000 CPU: 5745.06, 0.0227837/step Wall: 5745.06, 0.0227837/step, 36.3779 hours remaining, 175.324219 MB of memory 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 6343.8874 12106.8149 5026.2205 245.6230 -113683.7585 1264.9602 1.0260 0.0000 34966.0410 -53729.1854 306.3507 -88695.2264 -53552.5780 307.0438 -11914.6206 340.5382 454517.8768 9.2554 11.4154 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 -9.99184 -13.1796 4.17842 0 0 -459.054 PRESSURE: 252100 -11442.1 285.144 -60.4077 285.144 -11811.1 -139.872 -53.8108 -144.017 -13370.8 GPRESSURE: 252100 698.859 29.7125 -171.63 370.814 544.603 67.9149 -40.0791 -77.9339 -1123.19 PRESSAVG: 252100 584.096 -17.6699 -19.8318 -17.6699 595.524 -192.03 -13.6039 -199.561 -1172.09 GPRESSAVG: 252100 580.091 -16.9071 -23.1462 -17.626 582.783 -192.366 6.3857 -202.838 -1162.38 ENERGY: 252100 6346.8414 12295.3499 4990.8994 243.6717 -113681.3869 1185.9419 1.1383 0.0000 34851.1207 -53766.4237 305.3438 -88617.5444 -53587.6234 307.8562 -12208.0151 40.0897 454243.7589 2.5109 0.1658 SMD 252200 -10.5558 -13.107 4.36984 0 0 -525.901 PRESSURE: 252200 -12249.6 81.9374 180.538 81.9374 -12144.4 -403.275 197.332 -412.426 -13615.6 GPRESSURE: 252200 159.289 -54.6606 249.204 91.7713 269.473 -278.864 -6.15334 -145.397 -1245.13 PRESSAVG: 252200 651.925 -99.37 -32.1085 -99.37 496.041 -95.6805 -21.827 -104.343 -1108.46 GPRESSAVG: 252200 658.33 -100.245 -25.4569 -93.17 488.759 -92.512 -36.7394 -99.0165 -1116.98 ENERGY: 252200 6317.4126 12100.8868 5040.6094 237.5620 -113380.6702 993.1403 2.2735 0.0000 34944.6553 -53744.1302 306.1633 -88688.7856 -53558.5062 306.4221 -12669.8584 -272.1213 454513.8120 13.1702 10.0373 LDB: ============= START OF LOAD BALANCING ============== 5758.28 LDB: ============== END OF LOAD BALANCING =============== 5758.28 SMD 252300 -10.6384 -13.5077 4.187 0 0 -462.731 PRESSURE: 252300 -11728.1 -119.832 -601.091 -119.832 -11939.8 109.975 -583.63 110.415 -13267.4 GPRESSURE: 252300 568.943 -158.8 -435.894 -69.5557 444.374 10.4763 -500.41 46.8588 -1166.43 PRESSAVG: 252300 578.564 -12.4583 91.2131 -12.4583 521.742 -75.9059 108.998 -76.1811 -1126.56 GPRESSAVG: 252300 574.664 -6.89143 83.6401 -3.17371 522.413 -82.0326 112.659 -76.1962 -1128.93 ENERGY: 252300 6306.5839 12169.2071 5049.2427 263.8685 -113549.1009 1056.8898 1.2850 0.0000 35032.9715 -53669.0525 306.9371 -88702.0240 -53483.1484 305.8726 -12311.7644 -51.0366 454981.2262 -8.7506 -10.6189 LDB: ============= START OF LOAD BALANCING ============== 5760.58 LDB: TIME 5760.58 LOAD: AVG 1.57433 MAX 1.63336 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29409 LDB: TIME 5760.58 LOAD: AVG 1.57433 MAX 1.63336 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29409 LDB: ============== END OF LOAD BALANCING =============== 5760.58 SMD 252400 -10.8479 -13.9568 3.96713 0 0 -386.697 PRESSURE: 252400 -11631 -298.117 -128.225 -298.117 -12214.9 162.966 -122.62 153.57 -13499.6 GPRESSURE: 252400 703.243 -128.884 -135.766 -384.675 305.171 84.5854 -56.4995 -47.896 -1537.59 PRESSAVG: 252400 635.217 -116.136 -47.6659 -116.136 608.619 50.338 -36.3249 42.9451 -1130.88 GPRESSAVG: 252400 626.727 -118.195 -40.7843 -127.481 613.522 47.7228 -36.4705 34.2428 -1126.06 ENERGY: 252400 6246.1082 12159.1548 5051.9771 238.6776 -113536.5217 1243.7438 1.3928 0.0000 34940.3688 -53655.0987 306.1258 -88595.4674 -53466.3305 307.6511 -12448.5246 -176.3934 454933.5613 37.6530 38.0627 SMD 252500 -11.0179 -13.7817 4.23381 0 0 -479.688 PRESSURE: 252500 -11586.5 -90.3235 200.81 -90.3235 -11862.5 -126.667 197.842 -134.62 -13279 GPRESSURE: 252500 464.618 105.265 122.528 -6.94137 501.949 39.5425 157.696 -134.811 -1108.79 PRESSAVG: 252500 600.988 -163.269 114.039 -163.269 455.003 -53.4956 116.921 -62.4427 -1082.04 GPRESSAVG: 252500 609.493 -168.221 114.856 -161.263 458.162 -57.3759 117.018 -52.1434 -1081.87 ENERGY: 252500 6226.7832 12217.2773 5030.2073 257.7642 -113634.9759 1126.3698 1.3105 0.0000 35148.3149 -53626.9487 307.9477 -88775.2636 -53442.6534 306.9095 -12242.6999 -47.4074 455036.0471 -8.6829 -4.7390 SMD 252600 -10.6692 -13.6625 4.02941 0 0 -409.026 PRESSURE: 252600 -11888.7 154.914 12.0503 154.914 -11865.3 -168.922 3.52657 -176.483 -13199 GPRESSURE: 252600 209.128 58.0633 78.4341 -52.6686 378.903 -231.576 -298.308 -9.18774 -1076.92 PRESSAVG: 252600 453.731 -179.396 118.835 -179.396 578.993 -65.8315 112.9 -72.9133 -1105.87 GPRESSAVG: 252600 453.136 -174.537 110.103 -181.851 574.803 -59.7014 119.443 -73.6118 -1096.64 ENERGY: 252600 6351.9634 12249.0069 5011.5594 244.2997 -113547.1469 1180.7051 1.4078 0.0000 34891.7749 -53616.4298 305.7000 -88508.2047 -53434.1460 306.8660 -12317.6600 -162.9623 454571.6372 -24.3815 -22.8989 SMD 252700 -10.5632 -14.1244 4.09676 0 0 -432.769 PRESSURE: 252700 -11781.4 -93.7372 -180.396 -93.7372 -11845 -445.212 -184.536 -444.8 -13092.5 GPRESSURE: 252700 669.873 -318.319 -77.5772 -242.238 893.662 -194.287 -183.333 -276.635 -1035.03 PRESSAVG: 252700 529.658 -56.0609 88.4503 -56.0609 600.722 -50.0757 82.7877 -51.7301 -1192.01 GPRESSAVG: 252700 531.235 -57.4285 102.073 -51.2217 600.169 -48.0671 78.5733 -56.3896 -1196.81 ENERGY: 252700 6404.9345 12222.8078 5005.9138 231.8907 -113855.6485 1438.6971 2.6184 0.0000 35029.5346 -53519.2514 306.9070 -88548.7861 -53333.5405 307.1090 -12239.6327 176.1674 454349.6653 -20.5418 -21.8025 SMD 252800 -11.1568 -14.1837 4.14824 0 0 -451.002 PRESSURE: 252800 -11760.8 -503.765 -203.515 -503.765 -11791.4 -154.239 -206.33 -151.165 -13194.3 GPRESSURE: 252800 605.498 -249.166 -122.596 -379.613 665.965 15.7034 -134.104 -223.881 -934.866 PRESSAVG: 252800 545.344 -236.201 -5.35681 -236.201 505.77 -68.8246 -6.26192 -65.4033 -1006.07 GPRESSAVG: 252800 547.655 -234.673 -19.8384 -225.639 504.084 -74.212 -7.30864 -57.3614 -1013.22 ENERGY: 252800 6279.0875 12253.1967 5013.6048 254.8551 -113514.7172 1290.3991 2.3805 0.0000 34964.8875 -53456.3060 306.3406 -88421.1935 -53277.2271 307.5610 -12248.8325 112.1991 454819.8506 15.0147 12.8394 SMD 252900 -10.7832 -14.0346 3.99039 0 0 -396.514 PRESSURE: 252900 -11916.2 -31.4306 -160.61 -31.4306 -11825.4 -239.847 -159.079 -225.689 -13164 GPRESSURE: 252900 390.811 12.2806 101.859 62.2682 412.799 -58.706 30.1022 -175.141 -1190.9 PRESSAVG: 252900 558.03 -107.26 -2.94281 -107.26 614.109 -82.4925 -3.87186 -74.1019 -1025.91 GPRESSAVG: 252900 552.888 -105.058 7.38881 -114.88 612.542 -73.7081 -13.2053 -80.6781 -1028.81 ENERGY: 252900 6344.4619 12145.5885 5023.4686 256.0878 -113448.3292 1153.3388 1.6868 0.0000 35106.4699 -53417.2270 307.5811 -88523.6969 -53236.4935 307.6528 -12301.8680 -129.0968 455402.4649 48.7431 45.5393 SMD 253000 -10.6645 -13.7056 4.11835 0 0 -441.312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 253000 -11825.5 68.7766 80.0189 68.7766 -11294.2 -154.121 86.6047 -149.829 -13414.4 GPRESSURE: 253000 730.302 100.743 129.517 -20.1519 900.764 -131.317 111.212 3.32546 -881.443 PRESSAVG: 253000 521.912 -69.2042 61.5716 -69.2042 563.167 -4.40733 66.4702 4.09787 -1033.69 GPRESSAVG: 253000 520.898 -75.3355 56.7264 -75.8096 578.455 -4.48996 72.3004 -2.25192 -1033.65 TIMING: 253000 CPU: 5767.86, 0.0227917/step Wall: 5767.86, 0.0227917/step, 36.3845 hours remaining, 175.324219 MB of memory 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 6340.0187 12256.9307 5030.6838 241.4848 -113608.8079 1350.9757 1.4655 0.0000 34956.9740 -53430.2748 306.2713 -88387.2488 -53249.8071 307.5340 -12178.0529 249.8744 454829.2599 17.1284 21.9015 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 -9.99382 -13.6503 4.20272 0 0 -470.971 PRESSURE: 253100 -11787 -60.0919 -235.644 -60.0919 -12090.2 71.222 -232.845 74.5704 -13129.7 GPRESSURE: 253100 375.816 67.0965 -176.832 -78.1341 179.868 203.997 -48.9064 136.488 -856.603 PRESSAVG: 253100 482.524 -80.1628 37.9505 -80.1628 609.761 -28.8442 41.9672 -23.6102 -1171.69 GPRESSAVG: 253100 482.616 -70.9347 35.5587 -90.1435 604.059 -31.2222 37.3522 -11.7994 -1165.83 ENERGY: 253100 6264.4844 12303.9357 5049.9329 240.2736 -113208.1530 981.7201 1.8826 0.0000 34952.2809 -53413.6428 306.2301 -88365.9237 -53233.9402 307.9091 -12335.6032 -100.3065 454242.2957 -26.4686 -26.3852 SMD 253200 -10.0481 -13.5055 4.17801 0 0 -462.735 PRESSURE: 253200 -11769.5 -135.007 18.3886 -135.007 -11590.9 256.12 32.0997 244.836 -13573.3 GPRESSURE: 253200 287.556 -23.0715 192.541 16.7816 814.866 225.958 124.349 430.45 -1356.95 PRESSAVG: 253200 376.914 -106.672 44.6099 -106.672 710.626 -26.7867 53.633 -28.424 -1021.36 GPRESSAVG: 253200 374.972 -112.253 53.5317 -88.0319 706.616 -31.8965 48.5703 -42.8322 -1018.6 ENERGY: 253200 6336.6896 12137.8554 5017.3348 243.6543 -113392.5582 994.9449 4.1130 0.0000 35203.9991 -53453.9672 308.4355 -88657.9663 -53263.2322 307.8663 -12311.2289 -84.8436 454738.2502 22.0594 20.9953 SMD 253300 -10.0436 -13.7231 4.12741 0 0 -445.503 PRESSURE: 253300 -11533.1 -224.057 30.3343 -224.057 -11438.7 -425.886 34.135 -426.136 -13460.1 GPRESSURE: 253300 471.495 -282.644 199.782 -194.342 882.765 -296.096 154.592 -182.988 -1141.26 PRESSAVG: 253300 419.599 -131.932 5.79554 -131.932 716.926 -27.8999 16.0602 -33.8113 -1105.51 GPRESSAVG: 253300 425.096 -131.807 -1.83185 -128.438 713.59 -29.1677 29.1896 -24.7076 -1107.74 ENERGY: 253300 6327.4941 12249.5285 5035.7918 242.8415 -113718.8132 1228.4298 1.6537 0.0000 35201.8284 -53431.2454 308.4165 -88633.0737 -53242.2660 308.4970 -12143.9683 70.9990 454455.4320 10.3371 10.3159 SMD 253400 -10.4655 -13.6587 3.81971 0 0 -338.958 PRESSURE: 253400 -11468.9 -79.149 -3.76456 -79.149 -11325.5 -244.632 3.32119 -230.046 -13031.1 GPRESSURE: 253400 351.416 -3.3737 -15.933 -53.6597 803.72 -0.70679 94.5679 -26.2634 -869.996 PRESSAVG: 253400 456.022 -161.426 -52.1729 -161.426 606.066 25.7881 -45.1489 31.7921 -1094.41 GPRESSAVG: 253400 445.039 -160.793 -55.5558 -172.428 609.517 30.2006 -50.6102 36.7078 -1092.08 ENERGY: 253400 6273.1256 12141.0141 5061.9541 232.7794 -113103.2035 824.5872 1.0476 0.0000 35098.9109 -53469.7847 307.5148 -88568.6956 -53285.1855 307.6300 -11941.8129 95.0468 455552.0681 -10.7749 -12.5085 SMD 253500 -10.5247 -13.911 3.68731 0 0 -293.311 PRESSURE: 253500 -11732.6 -449.871 -318.453 -449.871 -11683.6 174.67 -308.707 193.128 -13462.1 GPRESSURE: 253500 557.334 -349.952 69.8336 -276.838 835.864 88.5455 0.23319 270.297 -1043.5 PRESSAVG: 253500 433.628 -162.446 -18.8177 -162.446 639.748 -23.7419 -13.6168 -7.79599 -1088.13 GPRESSAVG: 253500 441.789 -158.373 -24.2987 -156.44 643.663 -26.6398 -10.0089 -11.4821 -1089.21 ENERGY: 253500 6331.3258 12217.0485 5055.5259 258.4342 -113804.9715 1312.4583 2.2681 0.0000 35206.6415 -53421.2693 308.4587 -88627.9108 -53224.6559 308.7391 -12292.8054 116.5653 453717.1315 -4.9177 -1.2511 SMD 253600 -10.7626 -13.9006 3.98179 0 0 -395.956 PRESSURE: 253600 -11722.7 -295.611 -193.596 -295.611 -11824.1 63.8938 -184.882 75.7016 -13907.7 GPRESSURE: 253600 687.705 -156.855 77.2873 -317.349 658.347 93.1176 -12.2912 118.17 -1223.25 PRESSAVG: 253600 448.778 -282.633 -99.3226 -282.633 724.003 -48.6508 -89.1147 -34.4649 -1172.1 GPRESSAVG: 253600 452.121 -296.619 -92.5066 -291.617 721.066 -50.1118 -84.5262 -44.5856 -1171.5 ENERGY: 253600 6354.4861 12241.4231 5005.2051 246.3987 -113537.5909 1103.0831 2.6624 0.0000 35130.4977 -53453.8347 307.7916 -88584.3324 -53267.9862 307.8512 -12484.8695 40.9353 454179.5690 0.2257 0.5616 SMD 253700 -10.6706 -14.2294 4.20055 0 0 -472.3 PRESSURE: 253700 -11975.4 37.3728 -240.404 37.3728 -11842.6 38.5408 -233.882 47.7704 -13847.1 GPRESSURE: 253700 569.788 35.4439 -64.1337 -64.0579 658.119 210.138 -82.3533 252.508 -1181.36 PRESSAVG: 253700 541.663 -144.7 -165.674 -144.7 720.062 -29.0681 -156.167 -19.4271 -1237.57 GPRESSAVG: 253700 532.945 -130.826 -158.884 -151.888 715.809 -28.524 -170.06 -7.12371 -1238.86 ENERGY: 253700 6354.1653 12206.8219 5016.4288 255.2104 -113540.5771 1087.7570 1.5950 0.0000 35103.9922 -53514.6064 307.5593 -88618.5986 -53331.1107 307.8569 -12555.0469 15.5142 454391.8507 8.0511 3.2972 SMD 253800 -10.9824 -14.1031 4.21606 0 0 -478.037 PRESSURE: 253800 -11849.4 -164.814 -294.718 -164.814 -11720.2 212.848 -288.029 208.634 -13747.9 GPRESSURE: 253800 405.094 -427.644 101.793 -336.974 312.863 283.13 -137.533 218.691 -1551.43 PRESSAVG: 253800 570.367 -164.725 -116.89 -164.725 655.37 -59.8342 -109.594 -58.5028 -1251.27 GPRESSAVG: 253800 570.617 -178.37 -114.508 -152.058 647.597 -59.591 -109.885 -66.6938 -1247.26 ENERGY: 253800 6258.5462 12325.1421 5090.2825 245.4035 -113392.2831 923.1887 1.9435 0.0000 35015.4215 -53532.3550 306.7833 -88547.7765 -53339.8024 307.6404 -12439.1738 -277.8258 455330.1736 -8.5116 -9.6832 SMD 253900 -10.7182 -14.3451 4.15992 0 0 -458.88 PRESSURE: 253900 -11221.7 227.546 -256.641 227.546 -11195 64.286 -248.923 56.941 -13452.7 GPRESSURE: 253900 827.296 46.2094 -84.4469 51.8507 652.665 176.09 -41.6702 21.2935 -1284.19 PRESSAVG: 253900 580.383 -88.7524 -63.3924 -88.7524 649.713 8.84128 -58.8527 3.60249 -1236.69 GPRESSAVG: 253900 575.753 -79.4481 -63.5179 -98.4522 653.735 4.91529 -47.1392 -1.61084 -1241.13 ENERGY: 253900 6254.4853 12251.8751 4984.6900 253.5850 -113970.0354 1319.6028 2.7303 0.0000 35249.3490 -53653.7180 308.8329 -88903.0669 -53457.4345 308.0622 -11956.4384 65.2575 454211.9246 -2.1964 -3.8810 SMD 254000 -10.8782 -14.2555 4.17949 0 0 -466.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 254000 -12522.8 -22.2234 -19.6435 -22.2234 -10916.1 -211.598 -8.85995 -211.787 -13487.1 GPRESSURE: 254000 -307.871 -151.217 33.5895 -32.3132 644.521 -353.758 -77.539 -192.721 -1314.62 PRESSAVG: 254000 487.484 -147.624 -70.1398 -147.624 643.443 19.9484 -61.0367 19.3949 -1144.26 GPRESSAVG: 254000 491.706 -151.811 -69.5379 -138.588 647.777 20.5048 -70.8512 17.9141 -1147.33 TIMING: 254000 CPU: 5790.66, 0.0228045/step Wall: 5790.66, 0.0228045/step, 36.3985 hours remaining, 175.324219 MB of memory 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 6452.7464 12102.2613 4995.2423 246.1482 -113327.3039 1132.8334 1.9648 0.0000 34774.4041 -53621.7034 304.6717 -88396.1075 -53445.2023 307.3839 -12308.6791 -325.9910 455302.3174 -4.4447 -2.6164 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 -11.0359 -14.2386 4.05804 0 0 -424.183 PRESSURE: 254100 -11125.5 56.7565 -62.398 56.7565 -10847.2 -274.575 -49.6217 -283.136 -13094.9 GPRESSURE: 254100 1268.33 210.76 66.4981 10.78 1250.12 -278.762 170.597 -160.717 -610.156 PRESSAVG: 254100 426.776 -139.81 27.5146 -139.81 659.314 -133.025 39.7611 -137.072 -1173.35 GPRESSAVG: 254100 436.6 -136.752 16.9318 -141.076 665.662 -124.238 48.6192 -139.071 -1170.43 ENERGY: 254100 6356.9125 12150.8700 4945.4112 263.1510 -113773.0309 1512.3959 2.8018 0.0000 34897.5811 -53643.9073 305.7509 -88541.4884 -53463.1917 305.9575 -11689.2033 636.1000 454700.4023 -29.0881 -22.7228 SMD 254200 -11.0331 -14.4422 4.13256 0 0 -450.42 PRESSURE: 254200 -12510.4 -566.005 -158.133 -566.005 -11804.3 -28.9091 -144.123 -42.2492 -13571.7 GPRESSURE: 254200 69.693 -331.189 -131.702 -303.178 637.193 158.735 8.42776 -37.6426 -1190.37 PRESSAVG: 254200 408.834 -90.9812 70.254 -90.9812 754.857 -5.06017 82.227 -18.0294 -1166.35 GPRESSAVG: 254200 405.933 -90.3326 76.3541 -88.553 755.049 -8.61486 72.7272 -10.2109 -1162.38 ENERGY: 254200 6347.7016 12257.5556 5036.9165 262.9067 -113776.0698 1196.6082 2.0449 0.0000 35017.0376 -53655.2986 306.7975 -88672.3363 -53475.1696 306.7630 -12628.7789 -161.1607 454412.6305 -0.8852 -0.4673 SMD 254300 -10.9599 -14.277 3.95298 0 0 -388.382 PRESSURE: 254300 -12231.1 47.385 -48.3569 47.385 -11966.1 216.884 -39.014 206.199 -13439.3 GPRESSURE: 254300 322.674 88.8812 84.4025 206.531 593.201 60.9318 99.2476 47.7224 -1248.03 PRESSAVG: 254300 502.03 -42.3081 83.7128 -42.3081 715.036 -70.3827 95.7415 -80.5427 -1138.03 GPRESSAVG: 254300 496.993 -45.682 83.8154 -45.9907 713.328 -73.3048 94.5407 -88.7831 -1144.83 ENERGY: 254300 6436.1815 12129.8397 5005.6055 238.4033 -113661.6067 1311.2620 1.8488 0.0000 34892.3051 -53646.1608 305.7047 -88538.4660 -53463.0051 307.1047 -12545.5033 -110.7169 454811.7798 26.3436 21.8291 SMD 254400 -11.1768 -14.0897 4.22266 0 0 -482.413 PRESSURE: 254400 -11926.4 -567.192 -79.1557 -567.192 -12326.4 -301.924 -66.1436 -306.333 -13553.8 GPRESSURE: 254400 292.021 -149.344 57.0278 -417.344 294.595 -353.754 -28.8386 -171.457 -1314.87 PRESSAVG: 254400 559.461 -41.1391 10.4864 -41.1391 643.731 -49.5476 23.8311 -56.3447 -1194.47 GPRESSAVG: 254400 557.601 -33.1001 11.1003 -46.6909 636.449 -42.5428 27.7941 -45.1339 -1187.36 ENERGY: 254400 6374.3053 12173.6536 4979.2883 260.9745 -113617.0106 1245.1568 1.9377 0.0000 35087.9284 -53493.7661 307.4186 -88581.6944 -53310.3549 307.5279 -12602.1906 -242.7514 454748.9418 2.9071 2.2297 SMD 254500 -10.6273 -14.1688 4.16197 0 0 -461.677 PRESSURE: 254500 -11319.3 -21.2976 159.87 -21.2976 -11888.3 148.913 171.118 147.632 -13386.8 GPRESSURE: 254500 975.994 55.5501 153.587 35.3141 476.773 93.2986 26.4911 203.826 -1074.5 PRESSAVG: 254500 584.909 -92.386 -3.59852 -92.386 579.35 -31.9561 8.31722 -34.8307 -1166.1 GPRESSAVG: 254500 585.761 -102.305 0.345634 -77.3797 584.41 -40.2863 11.9913 -30.5331 -1167.7 ENERGY: 254500 6358.6864 12189.3707 5008.2360 240.7839 -113765.3192 1262.7166 1.3203 0.0000 35175.8164 -53528.3889 308.1886 -88704.2053 -53345.0829 307.6696 -12198.1372 126.0878 454024.6136 -0.6131 0.8228 SMD 254600 -10.6052 -13.6308 3.92646 0 0 -380.21 PRESSURE: 254600 -11533.2 -91.934 -20.3951 -91.934 -11734 114.349 4.70041 107.168 -13457.3 GPRESSURE: 254600 780.196 -84.3733 -8.38414 1.76421 633.982 99.0821 -36.9849 147.758 -1125.06 PRESSAVG: 254600 627.125 40.0082 73.2976 40.0082 627.814 -62.668 91.4163 -63.3682 -1095.37 GPRESSAVG: 254600 627.553 37.9463 70.4341 27.2145 622.076 -59.7512 84.6049 -77.6619 -1098.97 ENERGY: 254600 6423.4887 12198.3305 5031.1599 230.3354 -113690.8396 1311.2120 3.2602 0.0000 35056.2392 -53436.8138 307.1410 -88493.0529 -53248.9347 308.1656 -12241.5227 96.3739 455386.9964 53.1903 50.2183 SMD 254700 -10.1068 -13.9516 4.01965 0 0 -412.932 PRESSURE: 254700 -11026.4 160.433 -24.8621 160.433 -11089.2 -70.3172 -7.48406 -71.0885 -13220.1 GPRESSURE: 254700 888.176 188.416 -73.7126 141.512 1048.41 -58.242 -26.3975 -8.83791 -1140.35 PRESSAVG: 254700 588.516 88.1507 -49.2541 88.1507 541.581 -138.652 -30.0359 -143.185 -1155.38 GPRESSAVG: 254700 587.091 90.4139 -49.4404 85.0784 543.694 -136.629 -22.9905 -137.286 -1157.28 ENERGY: 254700 6316.4470 12198.3202 4979.0078 238.6223 -113558.1547 1390.3341 2.2369 0.0000 35001.6759 -53431.5106 306.6629 -88433.1865 -53251.7580 308.2106 -11778.5624 265.4137 455292.8709 -8.4283 -8.8330 SMD 254800 -10.4762 -13.6689 4.18605 0 0 -471.083 PRESSURE: 254800 -11649.3 450.259 -20.0438 450.259 -11602.1 10.5478 1.37894 0.614922 -13899.5 GPRESSURE: 254800 517.135 -27.0037 122.618 88.2665 725.925 42.0737 -85.2258 -150.989 -1618.63 PRESSAVG: 254800 565.811 73.2636 -68.2897 73.2636 611.737 -38.5293 -48.7293 -41.5283 -1236.85 GPRESSAVG: 254800 574.342 79.4822 -65.8089 76.4146 609.276 -41.1883 -39.9272 -38.9261 -1232.09 ENERGY: 254800 6403.0122 12051.7437 5020.0163 237.9028 -113427.3602 1169.2144 2.3323 0.0000 35176.6026 -53366.5360 308.1955 -88543.1385 -53178.6185 307.8815 -12383.6146 -125.1895 454514.3301 -19.7681 -16.1559 SMD 254900 -10.1701 -13.9739 4.3 0 0 -511.018 PRESSURE: 254900 -11841.7 286.643 -138.695 286.643 -11511.7 38.1053 -114.922 41.8423 -13145 GPRESSURE: 254900 533.507 -44.5285 -266.67 -100.025 773.68 -16.2149 -85.5221 17.6329 -844.074 PRESSAVG: 254900 516.527 -18.2638 22.4221 -18.2638 638.616 -6.40217 44.9235 -9.9203 -1127.56 GPRESSAVG: 254900 517.16 -29.0879 25.1406 -18.7008 640.079 -5.60633 41.8231 -14.9085 -1129.55 ENERGY: 254900 6435.1429 12281.7746 5024.6234 226.8637 -113544.5228 1234.8302 2.5585 0.0000 34934.7979 -53403.9316 306.0770 -88338.7295 -53225.5820 308.1029 -12166.1283 154.3707 454502.8938 9.1959 9.2282 SMD 255000 -10.3139 -13.6678 4.04603 0 0 -423.139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 255000 -12091.4 -260.526 155.756 -260.526 -12202.4 -19.9693 175.955 -21.5688 -13747.6 GPRESSURE: 255000 156.583 -272.604 6.46925 -166.092 208.874 71.2445 60.6807 -212.766 -1525.59 PRESSAVG: 255000 547.892 -107.934 20.8027 -107.934 653.768 -19.6461 43.2356 -18.5378 -1181.92 GPRESSAVG: 255000 541.293 -100.052 11.151 -105.37 655.455 -31.7434 27.1692 -9.81285 -1180.17 TIMING: 255000 CPU: 5813.44, 0.0227826/step Wall: 5813.44, 0.0227826/step, 36.3572 hours remaining, 175.324219 MB of memory 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 6415.2221 12384.8732 4957.7642 259.2239 -113206.5031 876.6380 2.5168 0.0000 35019.1533 -53291.1116 306.8160 -88310.2649 -53103.7330 308.5839 -12680.4690 -386.7096 456171.0110 6.5810 5.5265 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 -10.3314 -13.5981 4.09328 0 0 -439.898 PRESSURE: 255100 -11878.4 152.902 183.872 152.902 -11784.6 -562.12 195.012 -560.424 -13913.8 GPRESSURE: 255100 331.248 -15.3995 106.342 154.973 523.007 -338.069 194.432 -372.614 -1484.29 PRESSAVG: 255100 625.649 -12.2573 127.431 -12.2573 601.378 -95.9655 140.56 -93.19 -1176.85 GPRESSAVG: 255100 623.049 -5.8312 126.762 -12.6818 599.324 -84.4829 147.059 -88.1831 -1177.33 ENERGY: 255100 6412.2195 12169.8406 5031.6886 234.2242 -113112.2696 818.1832 2.8925 0.0000 35095.9295 -53347.2914 307.4887 -88443.2209 -53156.1307 308.1404 -12525.5725 -210.0125 455208.5637 16.7252 15.0157 SMD 255200 -10.9041 -13.738 4.45788 0 0 -566.907 PRESSURE: 255200 -11551.1 -215.524 218.73 -215.524 -11494.7 -285.814 232.343 -276.903 -12867.4 GPRESSURE: 255200 781.987 -176.082 138.882 -196.449 743.981 -313.759 53.0697 -198.204 -879.668 PRESSAVG: 255200 415.754 -10.0486 118.994 -10.0486 699.882 -11.7419 131.144 -10.295 -1116.57 GPRESSAVG: 255200 416.481 -29.8093 124.757 0.730093 692.39 -11.8256 126.224 -23.0147 -1117.34 ENERGY: 255200 6446.7505 12333.5952 4949.5082 255.0552 -113402.9885 1228.4646 4.8277 0.0000 34866.6531 -53318.1340 305.4799 -88184.7871 -53137.3492 308.1546 -11971.0853 215.4334 455146.4338 -0.3103 -2.8244 SMD 255300 -10.964 -14.2001 3.87219 0 0 -363.79 PRESSURE: 255300 -11348.9 244.122 174.909 244.122 -12199.5 -250.957 186.297 -246.053 -12765.6 GPRESSURE: 255300 908.886 263.211 235.053 131.352 415.578 -118.916 83.9766 -105.341 -1085.39 PRESSAVG: 255300 547.685 10.2138 129.437 10.2138 577.106 -108.713 140.106 -101.677 -1183.42 GPRESSAVG: 255300 545.517 14.9381 122.816 1.02615 582.869 -112.192 141.438 -98.5953 -1187.93 ENERGY: 255300 6340.8367 12138.8972 5001.9889 264.0023 -113452.6384 1187.3737 1.9495 0.0000 35302.5506 -53215.0393 309.2990 -88517.5900 -53029.4368 307.5179 -12104.6450 79.6926 455026.9657 -19.5442 -19.8474 SMD 255400 -11.006 -14.2169 3.58792 0 0 -265.38 PRESSURE: 255400 -11831 2.22371 239.13 2.22371 -11702.1 -88.938 257.978 -83.9805 -13111 GPRESSURE: 255400 472.893 132.774 278.668 108.042 422.042 -166.143 336.2 -96.041 -1118.24 PRESSAVG: 255400 578.796 56.6219 142.593 56.6219 622.488 85.396 156.927 91.9612 -1147.41 GPRESSAVG: 255400 593.014 65.9515 144.702 49.9808 622.937 82.4615 159.359 99.2207 -1147.53 ENERGY: 255400 6361.3740 12215.5619 4986.6145 252.3171 -113353.0840 1085.2744 2.0127 0.0000 35319.2005 -53130.7288 309.4449 -88449.9293 -52942.1546 309.1699 -12214.6982 -74.4342 455558.4461 17.9587 22.8086 SMD 255500 -11.1924 -14.3309 3.64686 0 0 -286.206 PRESSURE: 255500 -11706.9 -237.72 220.083 -237.72 -11898.3 -189.24 250.115 -185.893 -13401.3 GPRESSURE: 255500 37.6473 -217.811 264.08 48.8224 485.245 -182.026 257.09 -329.097 -1392.45 PRESSAVG: 255500 473.548 -56.7248 232.266 -56.7248 535.565 -149.45 258.647 -147.918 -1040.65 GPRESSAVG: 255500 464.804 -64.5987 234.915 -51.6719 532.531 -143.756 263.916 -157.339 -1039.28 ENERGY: 255500 6423.7460 12146.7631 4995.5179 247.4521 -113204.8555 1012.4657 3.7383 0.0000 35237.8427 -53137.3298 308.7321 -88375.1725 -52952.5157 308.5958 -12335.5100 -289.8522 456653.0161 -10.5119 -13.9825 SMD 255600 -11.522 -14.2437 3.86952 0 0 -363.902 PRESSURE: 255600 -11418.7 -110.301 -43.413 -110.301 -10873.7 476.124 -19.6442 471.785 -13090.1 GPRESSURE: 255600 689.211 -325.242 110.724 -181.891 1235.62 325.476 21.1051 272.902 -1012.56 PRESSAVG: 255600 550.636 -35.2515 73.6652 -35.2515 540.154 77.5034 99.8407 75.351 -1184.77 GPRESSAVG: 255600 550.817 -35.821 71.872 -32.8445 546.845 84.7574 104.637 63.642 -1188.15 ENERGY: 255600 6291.5066 12260.3867 5033.8148 264.8680 -113290.4242 1329.5948 3.5116 0.0000 34996.9209 -53109.8209 306.6213 -88106.7418 -52926.5602 308.7127 -11794.1636 304.0902 455669.4536 -31.3256 -30.1617 SMD 255700 -11.1814 -14.7284 4.14199 0 0 -458.906 PRESSURE: 255700 -11868.1 158.121 217.131 158.121 -11273.8 -100.457 239.315 -104.494 -13372.9 GPRESSURE: 255700 525.565 -123.485 367.784 -36.9074 910.444 -89.9475 282.32 -110.119 -1183.47 PRESSAVG: 255700 569.537 -8.90945 35.3093 -8.90945 674.471 -14.998 59.9969 -19.4397 -1265.06 GPRESSAVG: 255700 573.408 -5.01849 43.9274 -28.825 681.129 -19.0669 54.1971 -2.71623 -1255.91 ENERGY: 255700 6309.4985 12391.6427 5009.9023 253.7544 -113643.1863 1203.9119 3.4100 0.0000 35306.6790 -53164.3876 309.3352 -88471.0667 -52977.3282 308.8465 -12171.5825 84.1782 454612.9048 -7.0186 -0.4585 SMD 255800 -11.2479 -14.244 4.04674 0 0 -426.165 PRESSURE: 255800 -11540.2 206.521 -24.1407 206.521 -11507.4 -75.2859 -5.19721 -83.103 -13427.2 GPRESSURE: 255800 794.518 304.958 34.5855 68.3371 928.237 32.3604 217.799 -161.747 -965.787 PRESSAVG: 255800 592.237 29.0824 75.2245 29.0824 613.944 49.0444 93.9413 42.8953 -1181.64 GPRESSAVG: 255800 590.037 21.2974 62.1127 50.6081 612.467 50.1576 88.1394 43.9143 -1181.4 ENERGY: 255800 6392.4129 12235.6424 5055.6237 249.7772 -113821.5683 1502.2261 2.5390 0.0000 35239.5536 -53143.7933 308.7471 -88383.3469 -52956.7322 309.5449 -12158.2501 252.3227 453887.4023 8.1791 7.0338 SMD 255900 -10.8044 -14.3534 3.87315 0 0 -366.205 PRESSURE: 255900 -11359.8 -38.4752 547.123 -38.4752 -12023.1 -94.117 566.735 -99.3155 -13881.9 GPRESSURE: 255900 1005.48 -101.797 318.431 65.6192 812.835 -3.72792 456.908 -143.357 -1365.6 PRESSAVG: 255900 746.143 -78.3549 130.937 -78.3549 621.541 3.03403 152.135 -4.94208 -1295.41 GPRESSAVG: 255900 738.892 -60.9443 139.317 -85.2037 612.975 0.649494 152.009 -8.72048 -1299.74 ENERGY: 255900 6332.9816 12288.4677 5043.6920 244.0496 -113743.4125 1342.6148 3.4297 0.0000 35374.5380 -53113.6391 309.9297 -88488.1771 -52929.2627 309.2400 -12421.5876 150.9036 454328.1507 24.0905 17.3749 SMD 256000 -10.7957 -14.7072 3.7095 0 0 -309.701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 256000 -12035.2 129.097 493.414 129.097 -12127.8 -40.3291 506.271 -49.2879 -13888.2 GPRESSURE: 256000 138.731 -47.1911 183.984 -54.9923 322.542 -175.874 332.49 -6.16228 -1735.37 PRESSAVG: 256000 540.454 -57.0341 220.679 -57.0341 602.756 10.5595 235.517 1.45561 -1245.19 GPRESSAVG: 256000 539.929 -68.8048 217.337 -56.6856 604.494 13.2794 250.513 2.07687 -1252.31 TIMING: 256000 CPU: 5836.32, 0.0228752/step Wall: 5836.32, 0.0228752/step, 36.4987 hours remaining, 175.324219 MB of memory 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 6368.2933 12259.2785 4986.0498 236.5218 -113165.4212 1017.1225 1.8292 0.0000 35153.0060 -53143.3200 307.9888 -88296.3260 -52954.6885 309.0935 -12683.7204 -424.7004 456591.6066 -33.9935 -35.9639 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 -11.2645 -14.5854 4.03446 0 0 -422.941 PRESSURE: 256100 -11560.3 6.50059 -130.544 6.50059 -11306.4 108.886 -123.81 100.295 -13563.5 GPRESSURE: 256100 518.882 -87.9605 -115.936 -47.7629 550.191 -18.2385 -129.944 -41.0426 -1280.39 PRESSAVG: 256100 655.568 -77.7861 -12.5747 -77.7861 603.344 -25.0581 -0.849366 -33.6121 -1218.06 GPRESSAVG: 256100 647.509 -73.5709 -11.9561 -75.6816 601.126 -41.3228 -19.4011 -26.2409 -1210.14 ENERGY: 256100 6325.2867 12337.8878 4992.3217 242.9099 -113349.2546 1118.5942 2.1150 0.0000 35113.3568 -53216.7826 307.6414 -88330.1393 -53031.7130 308.8257 -12143.3861 -70.4386 455226.8287 13.6188 12.8334 SMD 256200 -11.1225 -14.578 4.2448 0 0 -496.357 PRESSURE: 256200 -11287.5 253.893 247.111 253.893 -11992.9 154.386 256.673 136.141 -12960.9 GPRESSURE: 256200 1066.29 179.606 290.946 231.715 614.588 38.4213 400.608 -34.9496 -963.345 PRESSAVG: 256200 637.479 -30.2206 147.852 -30.2206 632.857 11.4439 153.693 -5.20566 -1277.74 GPRESSAVG: 256200 646.423 -21.071 151.978 -31.1282 634.9 23.9062 168.585 -12.1706 -1282.75 ENERGY: 256200 6490.0716 12256.3614 5025.4796 243.8187 -113669.3951 1423.4156 4.0065 0.0000 35090.8608 -53135.3809 307.4443 -88226.2417 -52959.2083 308.3419 -12080.4205 239.1794 454981.1298 -2.4690 -0.4764 LDB: ============= START OF LOAD BALANCING ============== 5849.61 LDB: ============== END OF LOAD BALANCING =============== 5849.61 SMD 256300 -11.0759 -14.5099 4.10652 0 0 -448.666 PRESSURE: 256300 -11137.5 14.5755 155.15 14.5755 -11965.2 -44.7225 166.605 -58.5221 -13437.4 GPRESSURE: 256300 788.502 -230.672 140.998 -85.5708 599.826 -12.9787 112.482 -62.5122 -1224.96 PRESSAVG: 256300 646.949 22.1421 175.386 22.1421 674.583 32.4654 185.692 16.3187 -1258.65 GPRESSAVG: 256300 652.357 9.66584 176.097 27.6081 678.379 24.7538 171.935 22.1633 -1255.88 ENERGY: 256300 6264.3526 12193.0912 4986.5612 234.9595 -113414.1544 1218.3412 3.1649 0.0000 35297.9640 -53215.7197 309.2588 -88513.6837 -53033.8671 308.9989 -12180.0114 54.4562 455075.7448 20.9622 24.9517 LDB: ============= START OF LOAD BALANCING ============== 5851.89 LDB: TIME 5851.89 LOAD: AVG 1.55585 MAX 1.60872 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27817 LDB: TIME 5851.9 LOAD: AVG 1.55585 MAX 1.60872 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27817 LDB: ============== END OF LOAD BALANCING =============== 5851.9 SMD 256400 -10.7449 -14.2934 4.28909 0 0 -512.439 PRESSURE: 256400 -11377.1 105.876 246.202 105.876 -11334.6 18.7955 262.486 5.14078 -13256 GPRESSURE: 256400 815.532 169.758 220.109 39.2794 756.916 80.4214 304.742 140.282 -1299.7 PRESSAVG: 256400 561.664 22.2986 165.925 22.2986 665.235 -122.227 179.967 -136.761 -1210 GPRESSAVG: 256400 556.453 28.2189 160.033 13.0446 658.511 -96.8427 186.134 -149.507 -1204.66 ENERGY: 256400 6288.5659 12227.9494 4978.9845 254.1757 -113675.9673 1148.8286 4.4697 0.0000 35412.3252 -53360.6684 310.2608 -88772.9936 -53170.9131 309.1230 -11989.2443 90.9155 454245.0809 5.6329 3.4348 SMD 256500 -10.6141 -13.8033 4.1496 0 0 -464.329 PRESSURE: 256500 -12045.1 -143.31 114.499 -143.31 -11882.3 83.3337 138.677 88.3895 -13695 GPRESSURE: 256500 176.129 -138.606 92.154 -82.9956 261.19 18.207 -18.0578 -16.0764 -1692.11 PRESSAVG: 256500 586.999 -26.8215 114.817 -26.8215 635.531 -18.2638 134.562 -22.9551 -1268.54 GPRESSAVG: 256500 590.486 -21.3552 108.729 -25.8507 647.575 -45.5618 130.859 -13.0426 -1276.46 ENERGY: 256500 6363.3198 12237.9662 5023.7342 242.3845 -113313.8748 916.4991 3.0846 0.0000 35156.1115 -53370.7749 308.0160 -88526.8864 -53178.1894 308.4057 -12540.7657 -418.2630 455710.7673 -15.3379 -12.8002 SMD 256600 -10.3633 -13.8015 4.07992 0 0 -440.47 PRESSURE: 256600 -11888.4 113.281 533.292 113.281 -11705.3 -7.88732 560.929 -3.62593 -13651.4 GPRESSURE: 256600 425.581 35.5828 261.608 -17.1096 619.578 64.4235 335.823 130.265 -1303.4 PRESSAVG: 256600 604.042 7.36435 185.847 7.36435 647.034 21.4879 212.793 25.5566 -1262.79 GPRESSAVG: 256600 605.37 1.31291 187.199 14.9926 645.633 32.0413 220.217 15.1747 -1257.25 ENERGY: 256600 6337.2794 12157.5381 4997.3675 248.7826 -113346.0066 1192.3675 4.3310 0.0000 35045.7271 -53362.6134 307.0489 -88408.3405 -53184.5061 307.5904 -12415.0627 -86.0786 455479.9253 -3.9059 -2.0814 SMD 256700 -10.5845 -13.6399 4.1418 0 0 -462.315 PRESSURE: 256700 -11723.9 73.5101 176.792 73.5101 -11523.2 -272.521 192.502 -268.838 -13524.9 GPRESSURE: 256700 580.923 18.9037 -129.833 113.238 775.032 -105.767 52.4062 60.4616 -1166.09 PRESSAVG: 256700 508.573 91.801 190.465 91.801 696.061 -78.2043 211.451 -71.3136 -1185.12 GPRESSAVG: 256700 498.843 99.4581 199.283 86.2455 686.718 -74.6456 199.826 -54.1194 -1182.59 ENERGY: 256700 6340.0259 12247.2539 5007.4745 235.6307 -113426.3129 1121.9753 2.6972 0.0000 35130.9758 -53340.2797 307.7958 -88471.2555 -53153.2731 308.6930 -12257.3333 63.2887 454631.6702 6.5050 0.9912 SMD 256800 -10.8533 -14.1318 4.06298 0 0 -435.278 PRESSURE: 256800 -12259 -454.803 286.748 -454.803 -11354.2 -48.9273 297.148 -52.4125 -12980.5 GPRESSURE: 256800 56.5008 -301.367 203.06 -391.598 770.58 -59.4124 240.445 -166.193 -974.614 PRESSAVG: 256800 482.697 -11.3462 175.683 -11.3462 662.715 -39.4409 189.996 -39.1518 -1153.37 GPRESSAVG: 256800 492.311 -21.548 173.433 -12.8544 665.387 -45.8874 196.593 -44.1785 -1164.86 ENERGY: 256800 6348.4424 12261.3958 5018.2527 256.4814 -113679.3628 1282.7957 3.3594 0.0000 35232.9368 -53275.6985 308.6891 -88508.6354 -53089.4815 308.7085 -12197.8947 -49.1779 455017.8536 -2.6533 -2.3889 SMD 256900 -10.8772 -14.5919 4.09645 0 0 -447.255 PRESSURE: 256900 -11808.9 279.163 109.07 279.163 -11074.1 -399.104 119.97 -409.622 -13218.8 GPRESSURE: 256900 671.589 114.716 229.208 226.191 986.312 -285.741 242.583 -205.637 -1114.85 PRESSAVG: 256900 466.62 -22.8061 159 -22.8061 646.633 -105.344 169.158 -114.292 -1180.99 GPRESSAVG: 256900 468.688 -22.8759 156.152 -32.6445 647.281 -102.269 180.902 -118.713 -1170.93 ENERGY: 256900 6385.2178 12141.6346 5006.0427 242.4899 -113620.2647 1426.2016 3.6867 0.0000 35045.2733 -53369.7181 307.0449 -88414.9914 -53186.8166 308.1445 -12033.9129 181.0161 455221.2091 -22.5793 -18.3217 SMD 257000 -11.1033 -14.3531 4.22214 0 0 -491.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 257000 -12167.8 177.634 356.083 177.634 -11566.2 -248.667 364.413 -249.356 -13634.2 GPRESSURE: 257000 298.125 148.927 127.299 242.644 730.662 -141.422 156.289 -130.84 -1234.4 PRESSAVG: 257000 496.214 -1.78184 209.698 -1.78184 701.262 -22.7543 220.308 -25.8053 -1206.21 GPRESSAVG: 257000 498.638 3.35481 210.664 9.47698 697.54 -28.7608 214.494 -34.3487 -1208.33 TIMING: 257000 CPU: 5859.18, 0.0228598/step Wall: 5859.18, 0.0228598/step, 36.4678 hours remaining, 175.324219 MB of memory 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 6351.7856 12154.9549 5023.2215 252.1407 -113845.4173 1403.3704 2.3861 0.0000 35249.5118 -53408.0464 308.8343 -88657.5582 -53219.0984 307.8544 -12456.0889 -68.5380 454674.0960 -2.9123 -4.0511 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 -11.1648 -14.1326 4.08917 0 0 -445.421 PRESSURE: 257100 -11997.3 -330.913 831.75 -330.913 -11492.9 76.0438 846.261 72.7226 -13584.1 GPRESSURE: 257100 207.241 -420.516 450.651 -287.17 524.125 39.584 479.962 75.1176 -1286.03 PRESSAVG: 257100 395.171 -89.7267 197.804 -89.7267 741.614 -21.8206 209.572 -23.6607 -1076.37 GPRESSAVG: 257100 383.163 -94.646 203.166 -94.5954 745.587 -25.2023 198.537 -16.324 -1076.55 ENERGY: 257100 6328.4550 12257.4563 5021.3431 251.9420 -113579.5701 1268.3231 2.9779 0.0000 35028.4097 -53420.6631 306.8971 -88449.0728 -53234.6663 308.1013 -12358.1053 -184.8884 455685.2842 20.1397 17.3998 SMD 257200 -11.0206 -14.3859 3.82843 0 0 -355.186 PRESSURE: 257200 -11775 200.408 322.074 200.408 -11031.3 -25.2729 331.17 -32.0441 -13522.2 GPRESSURE: 257200 594.707 -45.1666 32.735 56.4284 1071.39 -58.7091 236.71 -6.88627 -1109.14 PRESSAVG: 257200 481.856 -66.906 300.942 -66.906 812.657 19.1531 314.853 15.2948 -1208.68 GPRESSAVG: 257200 486.169 -75.2943 296.994 -57.4884 810.559 17.8621 321.668 19.8653 -1207.75 ENERGY: 257200 6424.7061 12069.0462 5026.1818 250.0274 -113610.7554 1222.9477 2.9816 0.0000 35199.4636 -53415.4010 308.3958 -88614.8646 -53230.7812 307.4810 -12109.5086 185.6534 454482.0779 28.6114 29.6580 SMD 257300 -11.1093 -14.7063 3.79101 0 0 -342.535 PRESSURE: 257300 -12404.7 -152.606 -68.4485 -152.606 -11307.4 -120.838 -55.0767 -123.522 -13764.8 GPRESSURE: 257300 77.7284 -64.5392 -156.501 -64.24 639.61 -254.831 -148.043 -27.9248 -1131.64 PRESSAVG: 257300 544.245 -103.058 97.8062 -103.058 716.649 66.3615 108.158 61.7925 -1227.15 GPRESSAVG: 257300 552.318 -95.0464 98.8406 -109.782 711.806 77.5381 114.549 49.7791 -1223.17 ENERGY: 257300 6410.3430 12297.6958 5011.9711 246.1072 -113710.4504 1248.3545 2.1327 0.0000 35054.8061 -53439.0401 307.1284 -88493.8462 -53243.0879 308.7363 -12492.2969 -138.1013 454381.6272 11.2473 13.6519 SMD 257400 -11.1879 -14.4212 3.96652 0 0 -403.853 PRESSURE: 257400 -11759.1 23.6898 152.856 23.6898 -11676.2 357.351 157.853 359.628 -13623.8 GPRESSURE: 257400 722.89 47.706 79.3121 -99.7225 179.031 137.081 81.63 110.6 -1196.97 PRESSAVG: 257400 464.272 -72.6055 103.891 -72.6055 736.366 31.2999 113.246 29.8093 -1208.14 GPRESSAVG: 257400 456.327 -78.6914 96.7808 -69.8849 733.66 27.8882 109.759 36.2488 -1211.47 ENERGY: 257400 6388.1203 12100.1213 5015.7154 243.6788 -113629.0920 1179.2864 1.9221 0.0000 35385.0189 -53315.2290 310.0215 -88700.2478 -53126.6780 308.3946 -12353.0490 -98.3501 453606.8948 -2.4999 -7.1601 SMD 257500 -10.895 -14.3664 4.17609 0 0 -477.006 PRESSURE: 257500 -11994.4 -29.2592 291.134 -29.2592 -11541.6 134.015 293.705 135.48 -13121.9 GPRESSURE: 257500 359.695 -155.992 237.015 -193.451 708.889 155.03 317.888 11.662 -832.92 PRESSAVG: 257500 477.616 -91.1092 185.428 -91.1092 654.935 -18.3848 191.834 -14.7716 -1149.26 GPRESSAVG: 257500 473.446 -77.9988 194.692 -98.9844 660.357 -14.5837 188.016 -11.6199 -1150.25 ENERGY: 257500 6476.6940 12276.9848 5002.7510 252.9646 -113599.7030 1321.8725 2.4930 0.0000 35045.9366 -53220.0066 307.0507 -88265.9432 -53047.0671 309.4139 -12219.2856 78.5546 453802.7150 -5.5703 -5.4832 SMD 257600 -10.9844 -14.155 4.35511 0 0 -539.544 PRESSURE: 257600 -11949.1 -162.601 62.7347 -162.601 -12265.3 220.72 66.0164 223.813 -13738.2 GPRESSURE: 257600 238.748 -229.921 232.101 -220.176 199.204 27.5571 293.379 140.311 -1566.83 PRESSAVG: 257600 483.279 -80.1793 16.7308 -80.1793 615.05 19.2632 18.1286 20.8271 -1086.07 GPRESSAVG: 257600 486.673 -94.7977 14.6622 -78.6115 618.807 12.6342 25.3667 30.0045 -1082.77 ENERGY: 257600 6443.8461 12196.0332 5020.6174 264.7091 -113503.1102 1074.1786 2.5155 0.0000 35240.0418 -53261.1685 308.7513 -88501.2103 -53075.4718 308.6264 -12650.8843 -376.2930 453794.6982 4.0853 7.5698 SMD 257700 -11.0141 -14.2127 4.36996 0 0 -545.047 PRESSURE: 257700 -11884.7 211.315 133.424 211.315 -11307.1 182.777 139.898 185.658 -13307.5 GPRESSURE: 257700 294.882 -42.9254 285.837 1.63273 659.717 184.578 135.214 87.0064 -1244.84 PRESSAVG: 257700 560.056 -40.3165 84.1318 -40.3165 719.284 -16.9077 88.9257 -15.2507 -1153.59 GPRESSAVG: 257700 562.055 -39.3651 82.9134 -41.642 715.927 -10.8393 78.0689 -23.5006 -1154.78 ENERGY: 257700 6349.1162 12217.0311 5049.9973 266.8175 -113421.2872 1083.7553 1.0107 0.0000 35095.4723 -53358.0867 307.4847 -88453.5591 -53168.8425 308.5003 -12166.4603 -96.7458 454295.5796 41.9172 41.0685 SMD 257800 -10.8054 -14.4489 4.3584 0 0 -541.38 PRESSURE: 257800 -12125.4 77.5517 266.041 77.5517 -11669.1 10.0257 280.233 10.8202 -13660.4 GPRESSURE: 257800 419.952 141.173 183.529 138.903 648.646 -117.94 -38.1896 54.2937 -1249.96 PRESSAVG: 257800 466.934 -30.4403 59.079 -30.4403 671.007 101.942 70.7016 105.229 -1201.76 GPRESSAVG: 257800 466.036 -22.034 55.9473 -31.4086 665.997 98.1845 68.7057 98.8378 -1204.19 ENERGY: 257800 6432.1817 12155.0993 4981.4482 256.0882 -113631.1869 1289.6104 1.3817 0.0000 35235.9879 -53279.3895 308.7158 -88515.3774 -53090.9838 308.4388 -12484.9424 -60.4546 453314.4798 -21.2725 -24.0514 SMD 257900 -10.865 -14.4138 4.02483 0 0 -425.849 PRESSURE: 257900 -11377.9 -340.92 218.879 -340.92 -11135.4 -214.569 231.812 -216.313 -13047 GPRESSURE: 257900 1008.46 -131.8 230.401 -333.365 1061.85 -21.2217 268.967 17.8943 -803.468 PRESSAVG: 257900 476.006 -38.3866 150.601 -38.3866 699.577 -32.3897 163.862 -31.8978 -1154.12 GPRESSAVG: 257900 479.624 -41.581 155.261 -22.572 702.746 -26.1763 169.437 -22.1841 -1158.04 ENERGY: 257900 6454.4476 12235.5159 5017.2343 238.9757 -113480.9340 1365.8752 1.8444 0.0000 34953.0220 -53214.0190 306.2366 -88167.0410 -53030.0171 307.8853 -11853.4018 422.2812 454171.7375 7.1543 8.1111 SMD 258000 -10.5037 -14.5623 3.93499 0 0 -394.983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 258000 -11734.2 43.7643 169.189 43.7643 -11727.6 76.7513 177.576 82.9102 -13370.2 GPRESSURE: 258000 200.752 -7.64445 361.21 -62.1271 495.403 238.303 409.799 128.201 -1352.93 PRESSAVG: 258000 400.117 -58.5934 48.4727 -58.5934 769.681 14.7002 60.0403 17.2582 -1247.38 GPRESSAVG: 258000 403.062 -57.4741 61.3205 -58.1557 766.289 7.20569 59.86 13.3908 -1245.91 TIMING: 258000 CPU: 5882.04, 0.0228611/step Wall: 5882.04, 0.0228611/step, 36.4635 hours remaining, 175.324219 MB of memory 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 6343.4663 12349.6615 4987.7001 262.3842 -113334.5838 957.8581 2.6596 0.0000 35124.4804 -53306.3736 307.7389 -88430.8540 -53119.2739 308.2606 -12277.3117 -218.9255 454224.9189 -25.8617 -25.5206 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 -11.3284 -14.2238 3.99573 0 0 -416.434 PRESSURE: 258100 -11584.7 -157.055 -2.47046 -157.055 -12624.9 -219.783 -5.85992 -218.045 -14090.1 GPRESSURE: 258100 488.902 -185.474 87.0508 -101.661 -52.786 -106.306 153.424 19.6897 -1412.7 PRESSAVG: 258100 566.948 -57.1236 115.743 -57.1236 551.772 22.1926 116.089 27.3755 -1112.43 GPRESSAVG: 258100 561.198 -57.8341 95.3462 -57.0356 561.201 18.5606 102.052 29.8591 -1101.24 ENERGY: 258100 6425.2782 12170.7231 5029.8406 244.7735 -113372.2886 926.9078 1.9256 0.0000 35296.6202 -53276.2197 309.2470 -88572.8398 -53095.1684 308.0384 -12766.5651 -325.5277 453628.2763 2.0977 7.0511 SMD 258200 -11.3237 -14.3425 4.14331 0 0 -468.048 PRESSURE: 258200 -10961.8 -334.19 -339.234 -334.19 -11812 27.0829 -335.115 34.0329 -13258.3 GPRESSURE: 258200 1053.34 -180.385 -156.843 -168.549 915.885 88.7022 -38.5481 79.6349 -747.451 PRESSAVG: 258200 652.032 -49.2773 -29.5129 -49.2773 519.832 -12.7529 -28.2151 -9.62671 -1129.47 GPRESSAVG: 258200 650.979 -42.336 -27.3678 -46.1725 517.941 -15.8772 -27.9023 -14.5553 -1132.37 ENERGY: 258200 6340.7216 12338.0480 5021.3387 241.4929 -113726.5973 1311.7055 2.2192 0.0000 35235.5442 -53235.5272 308.7119 -88471.0714 -53055.3157 309.2517 -12010.6962 407.2584 454030.1981 14.1326 12.1834 SMD 258300 -10.94 -14.4333 3.80328 0 0 -350.271 PRESSURE: 258300 -11176.1 -117.574 -227.009 -117.574 -12253.2 126.63 -224.213 142.101 -13353.5 GPRESSURE: 258300 879.91 5.09087 -56.9873 7.86171 385.442 104.783 -121.471 114.096 -1453.32 PRESSAVG: 258300 627.27 -12.8334 -1.21434 -12.8334 468.74 61.7758 3.17934 74.5832 -1168.16 GPRESSAVG: 258300 631.443 -12.1963 -5.9671 -19.9043 466.666 71.9589 23.5243 73.1338 -1182.85 ENERGY: 258300 6383.4211 12276.2905 5052.8865 272.2390 -113538.5088 1208.6289 3.8580 0.0000 35097.9570 -53243.2279 307.5065 -88341.1848 -53057.2598 308.7507 -12260.9345 -62.6567 455406.9270 -24.0500 -28.2455 SMD 258400 -10.9774 -14.248 3.76145 0 0 -336.088 PRESSURE: 258400 -11856.8 70.6811 -154.357 70.6811 -12180.1 388.627 -159.555 401.135 -13565.1 GPRESSURE: 258400 639.808 -113.946 -257.206 -9.60173 364.858 90.1903 -286.751 85.4474 -1363.25 PRESSAVG: 258400 680.656 15.7221 -8.10135 15.7221 481.724 60.0672 -8.98916 72.0575 -1119.53 GPRESSAVG: 258400 676.05 9.28768 2.43394 11.0122 475.905 59.0572 -17.5698 72.2099 -1112.45 ENERGY: 258400 6418.6705 12283.1129 5024.5492 255.7188 -113620.2663 1112.3509 3.7163 0.0000 35296.7803 -53225.3673 309.2484 -88522.1477 -53036.6511 308.7199 -12534.0117 -119.5294 454359.2267 14.2823 13.1680 SMD 258500 -10.2268 -14.2957 3.77957 0 0 -342.728 PRESSURE: 258500 -11544 88.8858 71.5326 88.8858 -12082.5 328.538 64.0195 330.749 -13225 GPRESSURE: 258500 517.639 117.641 59.8695 36.7144 420.187 229.526 9.96128 105.84 -1019.7 PRESSAVG: 258500 699.254 -26.298 38.8366 -26.298 456.297 125.35 28.2411 134.786 -1107.8 GPRESSAVG: 258500 697.967 -32.4316 29.1593 -17.2021 468.846 128.396 25.5035 142.281 -1114.76 ENERGY: 258500 6508.6320 12291.1859 5086.9640 266.2762 -113629.1038 1090.3265 6.0944 0.0000 35119.8952 -53259.7296 307.6987 -88379.6248 -53073.4012 309.5020 -12283.8163 -27.2918 453681.1687 15.9187 17.3522 SMD 258600 -10.2399 -13.9436 4.10451 0 0 -455.959 PRESSURE: 258600 -11325.6 377.889 -118.153 377.889 -11840.4 48.7663 -121.302 46.9169 -12863 GPRESSURE: 258600 589.077 210.174 -51.0835 135.751 488.075 216.127 145.555 191.361 -1070.98 PRESSAVG: 258600 652.267 -28.2339 48.879 -28.2339 458.893 63.9811 45.4101 65.1132 -1121.17 GPRESSAVG: 258600 642.776 -24.0901 54.1037 -35.1567 450.441 55.9746 48.41 57.9119 -1116.6 ENERGY: 258600 6482.1403 12222.9383 5075.5660 258.1027 -113502.9362 1174.8973 7.9592 0.0000 35004.8935 -53276.4389 306.6911 -88281.3325 -53099.9878 308.3295 -12009.6697 2.0588 454029.9250 -3.3377 -7.7936 SMD 258700 -10.2018 -13.6245 3.99119 0 0 -416.941 PRESSURE: 258700 -11401.1 135.832 -333.405 135.832 -12324.6 -112.283 -333.035 -105.522 -13539.3 GPRESSURE: 258700 751.5 -63.5258 -172.425 226.889 248.281 123.379 -79.7335 77.1121 -1520.47 PRESSAVG: 258700 494.449 -140.03 -18.321 -140.03 505.312 -36.512 -21.4252 -35.5278 -1082.91 GPRESSAVG: 258700 508.364 -134.747 -9.16689 -145.108 508.459 -35.156 -23.3593 -28.9153 -1082.21 ENERGY: 258700 6419.2196 12182.7700 5040.5281 242.0353 -113613.9230 1108.4331 5.1008 0.0000 35315.4202 -53300.4159 309.4117 -88615.8361 -53115.0024 309.4325 -12421.6546 -173.5646 453675.8184 -27.7164 -21.7969 SMD 258800 -10.1191 -13.6688 3.66303 0 0 -303.287 PRESSURE: 258800 -11483.9 132.7 -4.61527 132.7 -12107.3 99.2049 -6.08849 110.569 -13180.2 GPRESSURE: 258800 579.479 32.646 80.6701 -66.1926 245.546 88.1577 251.762 117.508 -1108.62 PRESSAVG: 258800 595.308 -98.006 -62.3726 -98.006 478.135 135.742 -63.1191 144.919 -1055.1 GPRESSAVG: 258800 597.072 -104.651 -72.8159 -89.6429 485.227 141.291 -58.307 133.703 -1054.1 ENERGY: 258800 6430.4368 12311.2601 4986.2991 245.4978 -113795.8801 1321.7393 4.6854 0.0000 35258.1448 -53237.8169 308.9099 -88495.9616 -53053.1657 309.2069 -12257.1456 -94.5305 453798.0372 6.1156 9.3997 SMD 258900 -10.4377 -13.8106 3.88378 0 0 -380.321 PRESSURE: 258900 -11347.8 119.362 -21.9868 119.362 -11650.9 374.883 -22.6642 377.057 -13149.4 GPRESSURE: 258900 882.992 371.953 80.0156 198.047 1034.67 262.301 -20.0743 259.351 -874.113 PRESSAVG: 258900 523.856 -42.5946 -93.0714 -42.5946 523.624 203.942 -94.1017 213.143 -1062.93 GPRESSAVG: 258900 524.763 -46.253 -94.5075 -30.2161 515.418 202.32 -96.7628 226.084 -1057.36 ENERGY: 258900 6445.7033 12195.8060 5036.8710 252.4112 -113730.7374 1407.5735 2.4574 0.0000 35119.8073 -53270.1078 307.6979 -88389.9150 -53081.9601 309.2863 -12049.3668 347.8482 454365.1813 -5.1514 -5.7257 SMD 259000 -10.3138 -13.6938 3.8344 0 0 -363.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 259000 -11936.2 72.0632 -67.0692 72.0632 -11734.6 78.867 -67.1844 80.1592 -13124.8 GPRESSURE: 259000 469.239 15.1621 46.9453 92.8166 851.359 -157.657 -91.7192 -22.0227 -985.125 PRESSAVG: 259000 560.551 -35.5989 -39.1088 -35.5989 565.582 67.1478 -38.4185 69.5175 -1137.45 GPRESSAVG: 259000 551.977 -32.0133 -39.3431 -48.2117 571.269 58.8063 -35.7831 70.4834 -1140.22 TIMING: 259000 CPU: 5904.92, 0.0228843/step Wall: 5904.92, 0.0228843/step, 36.494 hours remaining, 175.324219 MB of memory 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 6412.0438 12159.2964 5037.8046 233.5987 -113656.7895 1423.2851 2.6810 0.0000 35232.9200 -53155.1599 308.6889 -88388.0799 -52971.1703 309.1685 -12265.2054 111.8246 454691.5871 -3.7734 -5.6572 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 -10.4234 -13.9196 4.06825 0 0 -445.098 PRESSURE: 259100 -11832.5 -128.151 338.509 -128.151 -11746.2 409.847 335.548 414.316 -13373.2 GPRESSURE: 259100 404.661 -140.87 7.91596 37.4569 723.239 271.215 196.067 268.087 -1235.64 PRESSAVG: 259100 492.624 -86.3728 109.296 -86.3728 566.409 95.5471 109.53 99.8692 -1053.13 GPRESSAVG: 259100 502.877 -83.0191 107.466 -93.8906 563.582 105.035 106.556 92.8901 -1056.99 ENERGY: 259100 6498.1568 12381.8826 5021.4864 245.2688 -113655.4504 1295.6697 3.6171 0.0000 35148.4211 -53060.9479 307.9486 -88209.3690 -52874.4622 309.5877 -12317.2773 -35.9136 454573.1590 1.9677 3.1547 SMD 259200 -10.7106 -13.8125 4.34909 0 0 -543.01 PRESSURE: 259200 -11958.6 -247.208 -39.0142 -247.208 -11645.2 103.147 -40.7512 101.211 -12583.9 GPRESSURE: 259200 553.208 -195.082 -74.5119 -188.073 809.118 -139.875 -92.0269 46.8508 -548.421 PRESSAVG: 259200 571.026 -72.4702 96.058 -72.4702 489.263 7.57166 94.1085 7.81376 -1000.32 GPRESSAVG: 259200 568.71 -60.1526 104.316 -75.3813 485.524 8.76841 89.7806 9.29113 -1004.13 ENERGY: 259200 6373.0318 12344.4685 5086.7637 242.8499 -113616.9552 1332.2291 4.6029 0.0000 35137.4408 -53095.5684 307.8524 -88233.0092 -52902.7261 309.7035 -12062.5764 271.3016 454037.5410 19.9900 16.7009 SMD 259300 -10.4652 -13.6706 3.99572 0 0 -420.599 PRESSURE: 259300 -12503.1 230.323 492.538 230.323 -12107.9 -211.264 496.981 -210.554 -13060.1 GPRESSURE: 259300 273.152 -53.3846 216.172 72.7168 491.22 -117.921 501.84 -195.383 -1095.74 PRESSAVG: 259300 530.589 -105.352 114.045 -105.352 425.03 69.2705 116.172 67.9865 -945.56 GPRESSAVG: 259300 524.253 -116.607 110.009 -95.2481 432.142 66.7871 121.622 56.1076 -943.277 ENERGY: 259300 6461.9829 12195.1648 5054.7050 238.6187 -113610.4959 1149.8766 3.1622 0.0000 35378.2302 -53128.7555 309.9620 -88506.9857 -52947.3583 309.3723 -12557.0355 -110.4569 454587.3429 3.3533 4.3726 SMD 259400 -10.2491 -13.9293 4.14705 0 0 -473.517 PRESSURE: 259400 -12172.6 247.796 292.528 247.796 -12054.7 -234.402 300.207 -228.419 -13676.6 GPRESSURE: 259400 177.254 64.9878 89.1898 195.481 97.3293 -117.977 218.277 -34.1421 -1540.69 PRESSAVG: 259400 440.473 -97.8464 149.368 -97.8464 570.797 -101.653 157.902 -100.381 -944.079 GPRESSAVG: 259400 441.024 -104.804 138.412 -99.0451 568.978 -102.372 162.959 -88.0224 -943.309 ENERGY: 259400 6562.7706 12294.1445 5088.7412 245.1191 -113388.9788 918.3961 2.3994 0.0000 35141.5532 -53135.8548 307.8884 -88277.4079 -52947.1232 309.6129 -12634.6613 -422.0353 454600.7534 22.3970 22.2311 SMD 259500 -10.1382 -14.003 4.62758 0 0 -640.799 PRESSURE: 259500 -11966.9 -270.887 537.226 -270.887 -11525.4 -45.8673 544.032 -38.5625 -13506 GPRESSURE: 259500 522.733 -132.603 380.606 -183.001 469.025 -85.1071 239.421 46.6792 -1242.19 PRESSAVG: 259500 594.661 -89.775 216.99 -89.775 541.587 61.0985 220.31 67.5467 -1046.06 GPRESSAVG: 259500 600.546 -87.5374 222.619 -91.8542 531.866 67.789 206.414 65.7978 -1036.01 ENERGY: 259500 6457.4719 12258.4197 4950.8328 234.7815 -113631.2698 1166.0947 1.6325 0.0000 35416.7478 -53145.2889 310.2995 -88562.0367 -52965.0591 310.4473 -12332.7759 -83.4785 453918.3927 30.0611 32.1341 SMD 259600 -10.0574 -13.556 4.07049 0 0 -447.615 PRESSURE: 259600 -11628.8 -128.334 385.296 -128.334 -11423.2 112.58 387.946 125.852 -13132.2 GPRESSURE: 259600 845.098 -119.322 270.148 -190.775 1014.13 69.4464 342.222 43.5067 -939.545 PRESSAVG: 259600 449.048 -122 117.131 -122 658.151 -19.9146 121.845 -8.21837 -1072.99 GPRESSAVG: 259600 440.861 -123.916 117.841 -124.97 662.055 -31.3989 130.97 -17.9621 -1078.53 ENERGY: 259600 6392.6962 12261.8716 5021.1429 261.4644 -113532.0268 1333.4630 1.7687 0.0000 35072.7332 -53186.8866 307.2855 -88259.6199 -53005.0771 309.6209 -12061.3627 306.5606 455270.6457 11.4036 8.1282 SMD 259700 -10.5612 -13.3284 4.18135 0 0 -486.473 PRESSURE: 259700 -12234.6 -739.811 81.0932 -739.811 -11893 -277.165 82.6135 -266.115 -14157.2 GPRESSURE: 259700 -40.3383 -509.757 69.869 -525.671 165.852 -180.051 122.466 -323.866 -1864.9 PRESSAVG: 259700 590.012 -145.892 217.889 -145.892 561.149 -22.0228 220.875 -6.94974 -1168.95 GPRESSAVG: 259700 592.488 -146.456 222.219 -140.569 556.817 -21.993 206.21 5.54741 -1163.58 ENERGY: 259700 6520.2346 12201.6813 5008.1303 223.2629 -113590.9888 1221.5055 2.1261 0.0000 35243.8575 -53170.1906 308.7848 -88414.0481 -52986.6531 309.0773 -12761.5988 -579.7968 454551.0679 -5.9301 -4.7577 SMD 259800 -11.1621 -13.595 4.21577 0 0 -498.778 PRESSURE: 259800 -11498.1 -201.485 317.087 -201.485 -11920.4 2.07691 321.98 16.4112 -13372.3 GPRESSURE: 259800 555.396 84.8995 261.466 56.155 496.28 -70.0065 181.181 -272.897 -1530.77 PRESSAVG: 259800 500.384 -195.051 197.63 -195.051 616.269 -25.4234 200.902 -11.6738 -1077.85 GPRESSAVG: 259800 499.855 -179.722 207.607 -192.447 621.808 -17.598 211.642 -15.8415 -1086.07 ENERGY: 259800 6431.3531 12234.9915 4962.2272 254.8669 -113356.0197 1007.2483 2.7620 0.0000 35258.6667 -53203.9040 308.9145 -88462.5707 -53013.2465 308.9549 -12263.5938 -159.6981 455234.9284 12.9356 11.8641 SMD 259900 -10.9741 -14.0386 4.36389 0 0 -550.582 PRESSURE: 259900 -11732.4 16.7793 56.6655 16.7793 -12140.5 236.594 66.1497 243.321 -13012.7 GPRESSURE: 259900 459 -142.473 44.7106 156.891 375.845 148.647 38.0904 135.883 -1069.29 PRESSAVG: 259900 477.423 -115.187 191.131 -115.187 510.295 -97.0242 198.238 -83.2149 -1038.12 GPRESSAVG: 259900 480.879 -125.345 181.897 -102.737 509.731 -95.9924 196.376 -88.4439 -1046.11 ENERGY: 259900 6358.6774 12321.0517 5068.6186 251.7194 -113199.7566 883.1181 3.0467 0.0000 35202.3572 -53111.1674 308.4212 -88313.5246 -52925.8171 308.9256 -12295.2092 -78.1472 455349.1969 -16.7996 -18.4999 SMDTITLE: TS CURRENT_POSITION FORCE SMD 260000 -10.9001 -14.1379 4.29936 0 0 -528.514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 260000 -11092.8 84.9701 6.69701 84.9701 -11726.1 245.427 17.3513 253.014 -12809.8 GPRESSURE: 260000 1010.74 69.5177 61.4449 16.7701 801.998 45.5399 254.948 292.245 -684.576 PRESSAVG: 260000 581.413 -148.854 8.8519 -148.854 437.405 49.6566 18.3558 55.644 -1074.33 GPRESSAVG: 260000 579.62 -137.472 12.0421 -171.461 440.673 33.3451 22.0873 62.9087 -1066.26 TIMING: 260000 CPU: 5927.72, 0.0227954/step Wall: 5927.72, 0.0227954/step, 36.346 hours remaining, 175.324219 MB of memory 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 6455.4306 12173.3597 5046.3086 236.1566 -113967.4491 1599.3130 2.0535 0.0000 35269.6726 -53185.1544 309.0109 -88454.8269 -53000.1558 308.9283 -11876.2434 376.0526 453502.4441 -18.5027 -15.3224 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 -10.928 -13.8941 4.24222 0 0 -509.009 PRESSURE: 260100 -11419.4 -504.299 -173.346 -504.299 -11280.8 -304.109 -162.662 -294.006 -12833.3 GPRESSURE: 260100 814.317 -252.15 -65.2128 -235.743 1026.06 -16.6421 1.23927 -91.2518 -466.314 PRESSAVG: 260100 524.888 -142.117 50.6966 -142.117 612.581 -4.57753 64.0138 4.49901 -1035.14 GPRESSAVG: 260100 528.272 -137.892 63.4801 -131.207 603.202 8.3443 64.0534 5.64774 -1032.52 ENERGY: 260100 6388.3317 12378.4473 4970.8098 240.1421 -113796.1388 1423.1270 1.6383 0.0000 35211.8039 -53181.8387 308.5039 -88393.6426 -52993.8698 308.9245 -11844.5045 458.0217 453913.1768 34.1104 32.9832 SMD 260200 -10.4037 -13.426 4.27203 0 0 -519.713 PRESSURE: 260200 -11334.9 -257.344 -49.2482 -257.344 -11697.6 357.986 -33.1298 365.521 -13124 GPRESSURE: 260200 823.862 -144.077 110.514 -4.64795 736.986 280.872 -177.357 204.923 -1078.18 PRESSAVG: 260200 506.477 -60.0466 -35.7242 -60.0466 472.019 -1.18347 -20.317 6.60622 -1059.43 GPRESSAVG: 260200 504.046 -69.0658 -43.9672 -61.4128 480.867 0.109872 -21.3401 5.11395 -1059.59 ENERGY: 260200 6344.5339 12286.8069 5018.2042 248.7381 -113492.7227 1262.9198 2.1399 0.0000 35123.9534 -53205.4266 307.7342 -88329.3800 -53017.7904 308.8535 -12052.1643 160.8908 455025.7424 -26.9798 -24.8913 LDB: ============= START OF LOAD BALANCING ============== 5940.93 LDB: ============== END OF LOAD BALANCING =============== 5940.93 SMD 260300 -10.1007 -13.1237 4.088 0 0 -456.131 PRESSURE: 260300 -11661.3 -207.308 -211.059 -207.308 -11694 -4.47668 -197.438 7.78276 -13048.1 GPRESSURE: 260300 587.724 -132.958 -0.271495 190.655 541.709 -99.6978 -190.683 -11.9382 -1000.62 PRESSAVG: 260300 537.336 -6.85372 8.98438 -6.85372 532.876 28.9477 21.0835 38.7656 -1021.23 GPRESSAVG: 260300 540.07 -4.58101 16.1562 -14.0706 525.572 21.3935 18.7514 42.2238 -1019.58 ENERGY: 260300 6415.5327 12509.2037 4961.2895 247.7959 -113730.3992 1198.7905 1.4601 0.0000 35247.3005 -53149.0263 308.8149 -88396.3268 -52958.5710 308.9347 -12134.4751 42.9364 455514.6023 16.3268 15.3537 LDB: ============= START OF LOAD BALANCING ============== 5943.21 LDB: TIME 5943.22 LOAD: AVG 1.56211 MAX 1.60464 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28319 LDB: TIME 5943.22 LOAD: AVG 1.56211 MAX 1.60464 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28319 LDB: ============== END OF LOAD BALANCING =============== 5943.22 SMD 260400 -10.2858 -13.4368 3.98847 0 0 -421.9 PRESSURE: 260400 -12145 -534.505 -122.754 -534.505 -11856 -321.825 -108.2 -308.961 -13112.2 GPRESSURE: 260400 465.989 -338.55 84.2882 -377.661 576.89 -251.124 81.9933 -314.111 -1201.76 PRESSAVG: 260400 494.66 -51.1993 46.4625 -51.1993 518.308 -45.3875 63.3871 -35.4512 -950.752 GPRESSAVG: 260400 493.765 -59.3571 37.2097 -49.7797 527.323 -36.1129 71.1453 -36.7201 -955.433 ENERGY: 260400 6551.1271 12277.2143 5034.3012 240.7231 -113967.2668 1460.3576 1.8099 0.0000 35260.2743 -53141.4593 308.9286 -88401.7336 -52957.7026 309.9604 -12371.0635 -52.9587 455742.1293 20.7389 21.8848 SMD 260500 -10.5748 -13.8757 3.89176 0 0 -388.65 PRESSURE: 260500 -12005.5 -294.31 51.025 -294.31 -11925.7 -248.457 61.0854 -253.078 -13333.6 GPRESSURE: 260500 478.096 -112.472 93.4005 -62.3872 585.527 -210.828 -11.0959 -197.65 -1196.67 PRESSAVG: 260500 519.356 -97.5848 76.8609 -97.5848 506.5 -46.3037 91.2357 -44.1087 -1101.98 GPRESSAVG: 260500 513.872 -105.909 77.7833 -88.9044 509.312 -51.4957 87.762 -43.2911 -1095.6 ENERGY: 260500 6505.7566 12252.7926 4987.8449 245.7706 -113668.0854 1378.3496 1.9460 0.0000 35168.8908 -53126.7343 308.1279 -88295.6250 -52948.5267 310.0531 -12421.5829 -44.3507 456109.8067 -25.3761 -24.1380 SMD 260600 -10.4712 -14.036 4.02128 0 0 -433.993 PRESSURE: 260600 -12059.2 -143.717 -315.336 -143.717 -11633.4 -74.7285 -309.604 -81.7786 -13497.5 GPRESSURE: 260600 475.248 -239.534 -140.963 -156.338 807.73 70.7854 -405.345 -317.012 -1117.96 PRESSAVG: 260600 554.504 -147.624 102.115 -147.624 576.203 21.536 111.429 15.3657 -999.306 GPRESSAVG: 260600 551.644 -148.312 99.9282 -149.196 568.677 21.1002 106.596 12.9163 -999.078 ENERGY: 260600 6408.7340 12302.3080 5130.5741 265.6217 -113707.7632 1332.2490 2.0734 0.0000 35074.9731 -53191.2300 307.3051 -88266.2030 -53007.0443 308.5939 -12396.7125 55.0061 455207.8267 43.8002 40.4144 SMD 260700 -10.3515 -13.4232 3.93785 0 0 -405.357 PRESSURE: 260700 -11797.7 367.64 12.9231 367.64 -11579 -66.8817 17.5081 -75.4776 -12847.1 GPRESSURE: 260700 553.42 50.088 74.5622 87.8099 668.138 3.8768 -39.2374 -80.2955 -533.035 PRESSAVG: 260700 532.306 -96.08 12.8001 -96.08 517.272 -45.2739 18.4128 -56.567 -1159 GPRESSAVG: 260700 532.545 -91.4242 18.8257 -97.9777 513.194 -43.097 19.9887 -64.724 -1162.06 ENERGY: 260700 6347.2783 12335.7895 5034.3057 236.1755 -113779.7612 1514.5335 2.5360 0.0000 35211.7469 -53097.3957 308.5034 -88309.1426 -52915.8959 309.6718 -12074.5899 229.5079 455310.2529 -36.4725 -38.7734 SMD 260800 -10.1489 -13.6884 4.42277 0 0 -574.163 PRESSURE: 260800 -12203.4 -90.8827 -10.5787 -90.8827 -12098.7 69.0007 4.05436 57.5359 -13466.1 GPRESSURE: 260800 22.2168 23.7795 38.0996 -59.3276 119.702 33.6744 17.55 -202.093 -1311.92 PRESSAVG: 260800 574.243 -108.386 44.5605 -108.386 558.457 -109.655 52.4646 -119.243 -1124.8 GPRESSAVG: 260800 573.804 -113.658 43.6165 -99.7652 554.504 -108.573 44.8337 -113.543 -1125.17 ENERGY: 260800 6396.4937 12315.0633 5037.9751 227.1305 -113402.0570 1094.7416 5.7580 0.0000 35256.9658 -53067.9290 308.8996 -88324.8948 -52873.1135 309.6098 -12589.3751 -389.9992 455291.6302 2.6328 1.0461 SMD 260900 -10.1387 -13.4364 4.11074 0 0 -466.115 PRESSURE: 260900 -11930.3 -14.8725 66.2901 -14.8725 -11742.5 325.831 75.17 316.643 -12866.4 GPRESSURE: 260900 436.81 207.36 195.709 109.67 632.018 179.778 113.702 163.244 -791.889 PRESSAVG: 260900 574.253 -22.7098 124.527 -22.7098 412.468 1.08076 134.64 -5.59734 -1069.47 GPRESSAVG: 260900 572.302 -8.57462 115.524 -27.4625 424.426 -0.0195003 135.249 -0.698417 -1071.37 ENERGY: 260900 6367.2215 12396.0545 5003.2626 271.1680 -113642.4943 1352.5655 5.7167 0.0000 35104.4791 -53142.0264 307.5636 -88246.5055 -52950.4632 309.1079 -12179.7508 92.3130 453896.4551 -27.5826 -24.8806 SMD 261000 -10.3615 -13.4274 4.42989 0 0 -577.333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 261000 -11972.1 -231.885 23.871 -231.885 -12153.9 124.371 34.2887 113.426 -12990.2 GPRESSURE: 261000 312.631 -172.548 32.3095 -236.636 389.377 145.557 -21.0534 83.1896 -477.676 PRESSAVG: 261000 474.493 -88.4176 104.812 -88.4176 572.733 -74.8081 115.696 -83.5833 -981.812 GPRESSAVG: 261000 477.907 -88.5962 107.71 -95.7431 578.286 -77.385 118.428 -83.6972 -982.029 TIMING: 261000 CPU: 5950.5, 0.0227806/step Wall: 5950.5, 0.0227806/step, 36.316 hours remaining, 175.324219 MB of memory 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 6380.8455 12307.2651 4990.5711 246.7794 -114058.1415 1541.0005 2.4868 0.0000 35385.9028 -53203.2904 310.0293 -88589.1931 -53013.3845 309.1812 -12372.0643 74.7770 453636.9986 21.8050 24.7210 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 -10.3036 -13.3504 4.23169 0 0 -508.827 PRESSURE: 261100 -11544.1 -351.449 9.88537 -351.449 -11861.2 141.215 28.2285 132.141 -12927.9 GPRESSURE: 261100 675.694 -137.396 -45.2581 -136.187 631.225 52.5689 35.0567 119.811 -735.633 PRESSAVG: 261100 460.823 -101.487 122.573 -101.487 522.61 96.4832 136.591 89.4596 -980.481 GPRESSAVG: 261100 460.641 -116.376 113.981 -86.9941 519.823 92.0274 130.541 92.5586 -984.08 ENERGY: 261100 6392.0938 12172.9553 5051.0273 255.3343 -113646.5409 1295.9691 2.9742 0.0000 35212.8610 -53263.3258 308.5132 -88476.1868 -53075.6934 309.4986 -12111.0549 190.4287 453308.9188 0.9837 -1.2055 SMD 261200 -10.2774 -13.7945 4.24996 0 0 -515.521 PRESSURE: 261200 -12164.3 -268.416 -48.9929 -268.416 -11257.1 34.0078 -36.4421 24.3819 -13259.7 GPRESSURE: 261200 455.731 -97.8504 104.323 -159.346 1053.65 -45.331 -10.7254 182.697 -1014.76 PRESSAVG: 261200 403.95 -105.776 173.383 -105.776 631.177 59.8673 189.575 51.1156 -988.859 GPRESSAVG: 261200 413.778 -88.8758 182.712 -113.023 625.684 69.9762 193.811 49.2535 -989.698 ENERGY: 261200 6368.5109 12346.1109 5023.6141 251.0461 -113688.5879 1384.4656 4.5257 0.0000 35093.8194 -53216.4951 307.4702 -88310.3145 -53031.1657 308.7747 -12227.0399 164.8743 453862.3456 15.4224 16.5880 SMD 261300 -10.5514 -13.8682 4.27956 0 0 -526.151 PRESSURE: 261300 -11963.9 -279.642 -316.637 -279.642 -12360.6 250.696 -304.308 241.901 -13953.3 GPRESSURE: 261300 259.583 54.9801 -110.356 -182.156 124.383 178.225 -304.547 276.349 -1635.46 PRESSAVG: 261300 464.743 -66.2747 53.5333 -66.2747 675.759 55.6269 65.0628 44.5688 -1142.26 GPRESSAVG: 261300 453.301 -74.5968 65.9544 -68.1254 674.46 48.2252 73.1636 47.9384 -1132.18 ENERGY: 261300 6489.8024 12181.8748 4975.1068 246.8598 -113508.3333 1131.0272 2.6345 0.0000 35271.7324 -53209.2953 309.0290 -88481.0277 -53031.0772 309.6580 -12759.2639 -417.1665 453911.3215 -0.5849 -1.4718 SMD 261400 -10.6194 -14.2618 4.22645 0 0 -508.049 PRESSURE: 261400 -12179.2 -237.349 107.867 -237.349 -11711.2 -334.882 127.467 -340.453 -13271.7 GPRESSURE: 261400 351.446 -58.0427 -54.6758 -212.11 805.787 35.8178 62.9114 -180.168 -1107.58 PRESSAVG: 261400 499.478 -89.3338 129.258 -89.3338 594.875 52.9649 144.88 49.4259 -1042.15 GPRESSAVG: 261400 500.16 -92.0657 116.768 -93.246 596.255 61.1128 150.948 33.2629 -1049.76 ENERGY: 261400 6352.7489 12200.1344 5037.3705 232.5647 -113259.3338 1006.9496 2.9399 0.0000 35141.6646 -53284.9612 307.8894 -88426.6258 -53098.7156 308.7471 -12387.3576 16.5511 454093.2923 17.4000 15.5501 SMD 261500 -10.6515 -14.0257 4.10244 0 0 -465.316 PRESSURE: 261500 -11980.8 -414.561 -150.42 -414.561 -11986.1 196.926 -132.348 204.819 -13367.9 GPRESSURE: 261500 554.825 -147.813 -216.629 -158.92 505.716 369.894 -402.667 78.1935 -1096.7 PRESSAVG: 261500 435.764 -94.3955 95.0471 -94.3955 768.739 73.4496 116.159 73.7191 -1153.24 GPRESSAVG: 261500 435.66 -98.0546 100.3 -88.898 767.963 74.4912 101.889 78.9366 -1143.61 ENERGY: 261500 6354.9522 12181.7122 4983.9502 237.1854 -113570.6717 1306.0591 3.1442 0.0000 35259.5394 -53244.1291 308.9222 -88503.6685 -53058.3733 308.4743 -12444.9167 -12.0515 453113.7668 17.0891 20.0035 SMD 261600 -10.712 -13.973 4.23565 0 0 -511.939 PRESSURE: 261600 -12118.3 -424.634 334.544 -424.634 -11344.6 45.505 352.698 53.9533 -13480.6 GPRESSURE: 261600 371.158 -131.5 294.542 -162.499 692.423 -82.8518 201.773 -77.9058 -1275.04 PRESSAVG: 261600 349.54 -88.3123 176.118 -88.3123 745.886 -61.4406 195.905 -51.9968 -1186.58 GPRESSAVG: 261600 350.548 -74.4553 173.601 -88.2335 747.784 -66.9448 200.412 -48.2637 -1197.48 ENERGY: 261600 6355.4700 12387.3263 4992.7699 247.0260 -113369.7024 1074.8908 2.7190 0.0000 34939.7896 -53369.7107 306.1207 -88309.5003 -53178.7344 308.5439 -12314.4959 -70.4861 454246.3682 -30.3858 -33.0490 SMD 261700 -11.121 -13.818 4.02728 0 0 -439.898 PRESSURE: 261700 -11257.6 -280.053 181.525 -280.053 -11731.8 -14.4216 194.485 -19.3222 -13218.2 GPRESSURE: 261700 974.018 -171.134 89.0668 26.5481 825.873 -52.974 201.238 -2.88973 -958.005 PRESSAVG: 261700 463.048 -118.449 82.4845 -118.449 748.105 73.0006 95.198 77.6172 -1203.76 GPRESSAVG: 261700 461.436 -120.762 82.3141 -126.4 752.434 67.8373 91.7658 71.5138 -1204.62 ENERGY: 261700 6423.8219 12231.4309 4991.7461 242.4279 -113753.0426 1415.6272 3.1763 0.0000 35083.2527 -53361.5595 307.3776 -88444.8122 -53179.4781 307.9938 -12069.2121 280.6286 452485.9051 2.4637 3.0820 SMD 261800 -10.5168 -13.9253 3.95464 0 0 -415.012 PRESSURE: 261800 -11933.3 -286.794 280.995 -286.794 -11201.6 -67.3033 299.267 -70.9214 -12998.3 GPRESSURE: 261800 298.019 -327.301 324.181 -199.534 767.711 115.686 388.17 -4.12639 -1007.09 PRESSAVG: 261800 472.648 -169.369 30.5515 -169.369 569.253 -47.9363 47.0994 -52.5699 -1062.98 GPRESSAVG: 261800 469.761 -176.733 29.3358 -162.628 570.445 -41.122 47.6269 -43.5944 -1056.18 ENERGY: 261800 6367.5903 12305.5001 5037.8144 248.0930 -113550.4916 1137.8180 3.8665 0.0000 35040.6175 -53409.1918 307.0041 -88449.8093 -53219.5662 308.1510 -12044.3876 19.5448 453552.7267 -7.0271 -5.3239 SMD 261900 -10.7695 -13.917 4.43309 0 0 -581.569 PRESSURE: 261900 -11757.4 -432.43 244.685 -432.43 -11579.6 -267.146 265.509 -275.821 -13313.4 GPRESSURE: 261900 533.113 -409.037 162.708 -505.25 597.994 -290.949 327.26 -103.169 -1116.17 PRESSAVG: 261900 505.312 -146.994 175.975 -146.994 598.581 -133.365 195.145 -142.199 -1056.61 GPRESSAVG: 261900 511.725 -140.81 176.802 -141.014 593.542 -132.384 200.79 -144.482 -1057.13 ENERGY: 261900 6530.7967 12130.8265 4978.7420 258.5387 -113858.6623 1335.5870 3.3878 0.0000 35204.3774 -53416.4062 308.4389 -88620.7836 -53226.2526 308.1978 -12216.8053 4.9795 454118.0930 15.7604 16.0471 SMD 262000 -11.0739 -14.0522 4.51889 0 0 -611.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 262000 -11766.2 -369.318 -80.9062 -369.318 -11970.4 -80.2308 -60.3894 -88.8447 -13534 GPRESSURE: 262000 713.43 -383.153 86.1841 -248.754 257.051 -137.569 78.0659 -68.869 -1283.51 PRESSAVG: 262000 444.844 -213.568 112.145 -213.568 654.111 -28.2724 135.119 -30.9269 -1083.66 GPRESSAVG: 262000 457.579 -212.733 109.727 -212.867 644.302 -31.5687 126.875 -35.0354 -1088.79 TIMING: 262000 CPU: 5973.27, 0.0227735/step Wall: 5973.27, 0.0227735/step, 36.2984 hours remaining, 175.324219 MB of memory 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 6400.7907 12242.4474 4999.7563 232.5604 -113471.9602 1122.2754 5.0871 0.0000 35137.6269 -53331.4161 307.8540 -88469.0430 -53147.6473 308.6494 -12423.5354 -104.3422 454743.3404 5.0990 4.3655 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 -10.7604 -14.1977 4.62197 0 0 -647.88 PRESSURE: 262100 -11637.8 -432.854 -165.326 -432.854 -11320.2 97.368 -154.236 92.3767 -13689.9 GPRESSURE: 262100 752.621 -96.5274 -16.2489 -178.804 832.99 -93.8243 35.6676 46.3935 -1318.22 PRESSAVG: 262100 540.269 -219.013 37.9154 -219.013 550.324 -140.996 53.6948 -148.019 -1154.27 GPRESSAVG: 262100 527.134 -218.518 36.3417 -221.86 558.197 -150.05 50.3963 -128.384 -1153.63 ENERGY: 262100 6360.6535 12335.9602 4960.8820 215.2329 -113475.5350 1205.8828 2.2133 0.0000 35069.6891 -53325.0212 307.2588 -88394.7103 -53142.4899 308.2022 -12215.9393 89.1300 454990.0384 -21.2254 -22.7672 SMD 262200 -10.6222 -13.5813 4.26923 0 0 -525.689 PRESSURE: 262200 -11773.7 -267.182 -61.39 -267.182 -11389.7 -124.511 -50.112 -136.762 -13725.5 GPRESSURE: 262200 578.597 -315.827 208.734 -416.369 687.708 -19.7575 121.626 -63.0448 -1342.39 PRESSAVG: 262200 525.078 -166.166 -20.0059 -166.166 723.084 -58.5225 -8.81032 -66.6241 -1167.56 GPRESSAVG: 262200 522.733 -160.463 -21.6963 -173.672 723.676 -53.2691 0.687887 -85.4693 -1171.01 ENERGY: 262200 6288.9904 12166.1144 5009.8298 248.7777 -113561.9821 1134.4744 2.2973 0.0000 35346.4712 -53365.0267 309.6838 -88711.4979 -53169.4226 308.6477 -12296.3229 -25.3624 454576.8157 26.8689 25.1331 SMD 262300 -10.3361 -13.2609 4.27533 0 0 -528.156 PRESSURE: 262300 -11658.5 -92.5566 -74.6745 -92.5566 -11826.7 142.842 -60.7484 152.271 -13471.9 GPRESSURE: 262300 584.716 -108.044 59.648 -152.18 467.742 277.881 174.494 256.239 -1272.09 PRESSAVG: 262300 575.96 -38.3263 5.30637 -38.3263 548.622 11.9329 19.2796 13.9759 -1128.35 GPRESSAVG: 262300 576.184 -45.6307 7.0692 -37.5399 542.12 16.4348 21.2606 26.0888 -1122.43 ENERGY: 262300 6405.3576 12234.2863 4983.6666 240.7104 -113943.7573 1446.4805 3.1128 0.0000 35160.0977 -53470.0455 308.0509 -88630.1432 -53285.8366 308.5570 -12319.0319 -73.2092 453696.3584 -1.2546 -1.3751 SMD 262400 -10.1393 -13.6768 4.387 0 0 -567.296 PRESSURE: 262400 -11666.8 -530.12 245.584 -530.12 -11644 -461.648 270.286 -465.27 -13081.1 GPRESSURE: 262400 402.886 -257.289 239.962 -206.027 666.239 -125.093 316.144 -137.123 -901.056 PRESSAVG: 262400 587.431 -121.387 58.7012 -121.387 525.53 -93.9028 79.7483 -90.9119 -1189.05 GPRESSAVG: 262400 589.161 -118.915 55.6177 -111.895 529.797 -95.6676 77.2028 -90.6742 -1193.68 ENERGY: 262400 6344.6625 12252.8073 5015.7002 245.7747 -113554.1032 1071.3701 5.9589 0.0000 35093.9303 -53523.8993 307.4712 -88617.8296 -53336.9736 308.1596 -12130.6545 56.0227 454574.1305 -25.3645 -24.9069 SMD 262500 -10.4827 -13.6238 4.52142 0 0 -614.339 PRESSURE: 262500 -11637.6 224.028 370.412 224.028 -11778.4 -53.0585 391.208 -57.3845 -13493.3 GPRESSURE: 262500 271.667 228.476 292.018 102.994 342.544 42.4176 457.729 -21.0222 -1223.84 PRESSAVG: 262500 458.995 -28.1467 90.8565 -28.1467 564.986 -83.0493 114.046 -87.6278 -1045.98 GPRESSAVG: 262500 452.503 -24.7023 94.6506 -33.3042 569.212 -77.7367 109.354 -94.8431 -1035.76 ENERGY: 262500 6410.6245 12210.1664 5020.6082 224.7710 -113477.3260 1121.7143 6.3553 0.0000 34973.0497 -53510.0365 306.4121 -88483.0862 -53326.8716 307.5260 -12303.0981 -203.2105 454294.5292 -7.3319 -4.6828 SMD 262600 -10.5303 -13.5625 4.1207 0 0 -475.479 PRESSURE: 262600 -11837 113.812 483.064 113.812 -11309.4 -202.016 498.031 -199.142 -12585 GPRESSURE: 262600 452.04 54.9414 204.133 -65.5244 981.694 -45.3962 188.747 -158.344 -289.982 PRESSAVG: 262600 393.663 -48.4557 84.5383 -48.4557 600.298 -16.4663 104.387 -17.1433 -969.003 GPRESSAVG: 262600 398.374 -55.1452 83.8767 -43.146 603.648 -14.9362 111.278 -18.059 -975.16 ENERGY: 262600 6367.6948 12178.3935 4960.4460 249.2510 -113666.5087 1130.0532 4.2385 0.0000 35226.6086 -53549.8230 308.6336 -88776.4316 -53360.7111 308.1240 -11910.4777 381.2505 453165.5545 8.3194 8.9538 SMD 262700 -10.7381 -14.3506 4.3141 0 0 -543.014 PRESSURE: 262700 -11659.6 -91.7958 341.488 -91.7958 -11470.5 -154.338 360.28 -155.118 -12789.5 GPRESSURE: 262700 653.874 -114.765 27.283 -126.096 893.911 0.0359729 246.88 -233.359 -589.315 PRESSAVG: 262700 455.282 -114.498 195.214 -114.498 680.979 -74.2738 213.156 -72.7771 -1144.29 GPRESSAVG: 262700 455.811 -110.971 196.402 -122.432 671.724 -83.4678 208.456 -73.6131 -1151.08 ENERGY: 262700 6456.9004 12220.9957 5034.0274 212.8887 -113610.9911 1211.0062 5.1947 0.0000 34934.1390 -53535.8389 306.0712 -88469.9779 -53349.2734 307.8853 -11973.2000 319.4900 453004.9587 -2.6772 -7.8486 SMD 262800 -10.7775 -14.3442 4.03682 0 0 -447.036 PRESSURE: 262800 -11362.8 -592.773 -21.8847 -592.773 -12034.1 -137.239 -5.90479 -134.408 -13586 GPRESSURE: 262800 631.118 -480.93 -132.925 -292.932 657.007 -58.8541 133.474 -79.0295 -1434.64 PRESSAVG: 262800 485.518 -153.297 129.189 -153.297 574.178 -102.877 146.52 -102.061 -1064.24 GPRESSAVG: 262800 485.605 -163.284 135.398 -143.642 584.411 -98.2386 141.511 -99.8686 -1060.12 ENERGY: 262800 6452.9510 12292.6611 4966.2474 231.4298 -113897.8167 1391.3853 3.7608 0.0000 35070.9692 -53488.4121 307.2700 -88559.3812 -53306.8707 308.1785 -12327.6298 -48.8397 453532.1230 -1.5159 3.3001 SMD 262900 -10.7042 -14.2458 4.10973 0 0 -472.71 PRESSURE: 262900 -11681.8 135.265 91.3309 135.265 -12187.3 -331.011 109.124 -321.69 -13645.3 GPRESSURE: 262900 531.89 60.1642 69.7199 6.45247 505.985 -256.004 138.551 -90.4857 -1573.54 PRESSAVG: 262900 585.773 -120.205 -7.62267 -120.205 628.922 -103.853 9.96438 -98.0555 -1195.08 GPRESSAVG: 262900 582.647 -118.099 -7.54136 -130.152 635.797 -109.123 7.94917 -97.5942 -1197.67 ENERGY: 262900 6424.5191 12175.6066 4952.6117 216.0782 -113611.0146 1269.5030 4.3167 0.0000 35071.8556 -53496.5236 307.2778 -88568.3793 -53310.6261 307.8885 -12504.7979 -178.5556 453940.0619 6.5383 6.9260 SMD 263000 -10.6382 -13.9497 4.2584 0 0 -524.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 263000 -11804 -10.0635 -220.324 -10.0635 -12409.2 17.5846 -208.999 14.661 -13800.4 GPRESSURE: 263000 494.134 -62.5069 -171.676 -33.5234 88.851 -56.5723 -64.9761 40.1642 -1408.53 PRESSAVG: 263000 515.376 -84.3439 75.8519 -84.3439 682.527 -95.3814 88.7546 -92.4626 -1174.34 GPRESSAVG: 263000 517.852 -72.474 84.7667 -89.4273 668.182 -87.0179 86.0798 -91.5621 -1170.41 TIMING: 263000 CPU: 5996.06, 0.0227862/step Wall: 5996.06, 0.0227862/step, 36.3124 hours remaining, 175.324219 MB of memory 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 6399.5156 12186.4345 5035.0516 227.3318 -113586.3796 1080.3661 3.1750 0.0000 35062.5866 -53591.9186 307.1966 -88654.5053 -53404.1195 307.0873 -12671.2292 -275.1821 453471.9645 7.8551 5.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 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 SMD 263100 -10.1579 -13.903 4.40309 0 0 -575.316 PRESSURE: 263100 -12377.9 -309.707 230.34 -309.707 -12241.7 72.376 242.509 69.1415 -13768.3 GPRESSURE: 263100 -121.783 -180.227 147.224 -311.877 310.769 -101.231 209.546 37.3777 -1633.92 PRESSAVG: 263100 489.69 -107.166 31.4903 -107.166 604.363 10.3253 43.3902 6.65065 -1057.33 GPRESSAVG: 263100 491.617 -110.186 26.0888 -111.12 604.452 7.60677 56.1914 3.43262 -1057.15 ENERGY: 263100 6332.9952 12306.1745 5048.5179 251.5371 -113634.8570 1201.3988 3.6018 0.0000 34915.4925 -53575.1392 305.9078 -88490.6317 -53388.6540 307.9476 -12795.9620 -481.6435 453338.2338 12.2407 12.9715 SMD 263200 -9.95609 -13.6739 4.30204 0 0 -540.562 PRESSURE: 263200 -11417.4 -297.195 17.8672 -297.195 -11662 44.3194 22.6786 39.5656 -12958.4 GPRESSURE: 263200 689.071 -330.818 75.8379 -389.467 552.817 -78.3113 80.6066 12.1484 -858.966 PRESSAVG: 263200 378.23 -124.101 32.5185 -124.101 558.35 -6.21395 42.364 -10.8914 -1044.47 GPRESSAVG: 263200 375.53 -124.877 26.1733 -110.761 562.105 -9.11037 34.2961 -4.32747 -1041.67 ENERGY: 263200 6333.8383 12264.8226 4932.6434 250.5389 -113438.9942 1022.3310 4.8565 0.0000 34977.7105 -53652.2531 306.4529 -88629.9635 -53474.2976 307.3367 -12012.6166 127.6407 453945.0103 -35.9624 -34.6781 SMD 263300 -10.3154 -13.5243 4.34213 0 0 -554.836 PRESSURE: 263300 -11284 -78.5747 36.5365 -78.5747 -11413.2 -30.5589 46.2742 -30.4005 -13133.1 GPRESSURE: 263300 934.977 -339.009 149.738 -182.983 718.23 86.2262 22.8454 290.857 -982.123 PRESSAVG: 263300 468.667 -29.7769 -5.51136 -29.7769 566.408 7.62524 1.43387 4.55668 -1039.31 GPRESSAVG: 263300 463.957 -34.6905 -9.95413 -24.6585 565.834 8.69892 8.8315 -2.55164 -1042.43 ENERGY: 263300 6378.5887 12111.3893 4998.3652 246.5443 -113756.4594 1304.8583 2.7353 0.0000 35152.9352 -53561.0432 307.9882 -88713.9784 -53368.0763 307.5128 -11943.4398 223.6945 453405.3998 -1.4127 -4.2135 SMD 263400 -10.8645 -14.1039 4.04738 0 0 -452.787 PRESSURE: 263400 -11942.4 209.726 248.155 209.726 -11302.8 -15.8817 262.721 -17.2305 -13309.4 GPRESSURE: 263400 521.711 -31.2512 255.568 -55.8526 824.049 93.3663 109.172 -16.7337 -1009.13 PRESSAVG: 263400 457.848 -55.3435 43.4601 -55.3435 639.538 65.7572 57.8103 67.3637 -1159.7 GPRESSAVG: 263400 470.556 -55.866 37.5505 -69.2529 640.721 62.7288 55.5266 64.0463 -1164.34 ENERGY: 263400 6327.7421 12171.2055 5032.2843 258.1824 -113631.6166 1387.9506 3.6866 0.0000 34849.7094 -53600.8556 305.3315 -88450.5650 -53417.7183 307.1627 -12184.8669 112.2096 454215.7862 -20.7717 -17.6875 SMD 263500 -11.2345 -14.368 4.02907 0 0 -446.775 PRESSURE: 263500 -12003.3 13.1501 -189.704 13.1501 -11702.9 -39.9395 -171.35 -40.1005 -13742.5 GPRESSURE: 263500 453.232 51.0654 -106.013 42.1001 587.033 -3.79998 -110.445 -212.389 -1392.59 PRESSAVG: 263500 482.394 -54.6903 5.00392 -54.6903 644.797 24.3025 21.6731 25.0147 -1025.05 GPRESSAVG: 263500 474.106 -53.9917 7.34195 -48.0434 650.259 25.7854 25.4701 29.3802 -1024.63 ENERGY: 263500 6379.2305 12137.4867 4978.4957 241.2259 -113510.4024 987.3736 4.0531 0.0000 35148.0713 -53634.4656 307.9455 -88782.5368 -53444.2851 307.4141 -12482.9213 -117.4421 454734.1712 34.0466 33.2436 SMD 263600 -11.0557 -14.0989 4.15373 0 0 -490.428 PRESSURE: 263600 -11465.1 -53.4689 -85.9875 -53.4689 -12023.3 186.607 -71.1422 188.221 -13514.7 GPRESSURE: 263600 734.213 75.7647 4.541 -38.0671 387.815 289.389 61.4452 133.48 -1165.28 PRESSAVG: 263600 504.693 -27.2731 33.1475 -27.2731 627.419 177.921 50.7244 179.107 -1113.58 GPRESSAVG: 263600 504.472 -31.088 39.2873 -19.9791 618.253 180.53 48.9933 176.954 -1119.8 ENERGY: 263600 6372.7934 12087.0887 5064.8168 244.6286 -113638.6395 1313.5742 4.4928 0.0000 34946.2879 -53604.9570 306.1776 -88551.2449 -53423.1236 307.3285 -12334.3650 -14.4190 452941.5856 6.1775 0.9753 SMD 263700 -11.007 -13.9398 4.46885 0 0 -600.248 PRESSURE: 263700 -11541.2 381.971 218.296 381.971 -11690.1 83.3025 225.713 77.0805 -13098.9 GPRESSURE: 263700 689.723 249.64 12.1585 377.454 933.879 -24.5489 52.2713 79.8953 -830.798 PRESSAVG: 263700 458.555 27.2626 139.792 27.2626 637.445 129.466 150.158 126.988 -1136.3 GPRESSAVG: 263700 458.192 38.0713 146.25 17.8765 636.024 134.331 137.188 127.734 -1131.52 ENERGY: 263700 6277.5180 12125.5704 5050.6536 255.0520 -113766.3813 1333.1899 6.8901 0.0000 35137.3818 -53580.1255 307.8519 -88717.5073 -53391.8538 307.4347 -12110.0568 264.2679 453019.4083 -13.4346 -12.4353 SMD 263800 -10.8981 -13.8613 4.14194 0 0 -487.027 PRESSURE: 263800 -11583.7 291.815 -3.57989 291.815 -11676 -10.6196 11.9734 -31.0914 -13162.1 GPRESSURE: 263800 446.972 145.322 55.8091 125.728 725.768 15.667 67.1016 -21.3093 -1134.5 PRESSAVG: 263800 456.878 79.9865 152.938 79.9865 609.894 69.1044 167.149 55.3229 -1104.86 GPRESSAVG: 263800 459.001 76.4189 141.912 86.6583 616.449 64.6849 175.123 51.6869 -1110.93 ENERGY: 263800 6297.2558 12113.6955 4963.9835 262.2008 -113607.6420 1255.9039 6.0816 0.0000 35198.1944 -53510.3264 308.3847 -88708.5208 -53323.4717 307.4167 -12140.6053 12.7479 453685.8354 -12.6952 -11.8255 SMD 263900 -10.5272 -13.9514 4.16137 0 0 -494.125 PRESSURE: 263900 -11938.5 219.407 79.0795 219.407 -11769.1 219.175 86.3594 198.908 -13607.9 GPRESSURE: 263900 229.005 78.4411 -259.901 88.767 478.829 190.264 88.1578 277.255 -1567.07 PRESSAVG: 263900 412.025 30.7752 94.0152 30.7752 684.262 13.0874 106.369 -11.0775 -1081.88 GPRESSAVG: 263900 414.981 24.5758 91.5928 24.2699 690.296 13.9381 112.955 -7.61056 -1077.03 ENERGY: 263900 6359.8335 12248.4075 5043.5121 252.5949 -113521.5144 1093.5104 4.3917 0.0000 35086.2975 -53432.9668 307.4043 -88519.2643 -53248.8416 308.3189 -12438.4872 -286.4117 454459.3750 4.8027 9.4170 SMD 264000 -10.5379 -13.9901 4.07819 0 0 -465.574 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 264000 -11831.8 115.382 65.0543 115.382 -11496.3 211.415 70.8168 200.032 -13376.9 GPRESSURE: 264000 371.536 100.209 -7.03075 191.801 953.291 207.28 -45.1395 307.887 -962.575 PRESSAVG: 264000 468.218 61.5643 89.2978 61.5643 692.375 178.779 95.5893 163.976 -1159.6 GPRESSAVG: 264000 470.215 66.0315 100.344 66.9072 687.558 173 91.8898 162.407 -1157.67 TIMING: 264000 CPU: 6018.75, 0.0226932/step Wall: 6018.75, 0.0226932/step, 36.1578 hours remaining, 175.324219 MB of memory 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 6329.6079 12247.4016 5031.5031 237.5746 -113614.9618 1250.2471 1.5973 0.0000 35050.8314 -53466.1987 307.0936 -88517.0301 -53274.8879 307.8623 -12235.0024 120.7506 453950.6207 0.3302 0.0354 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 -10.8209 -13.6209 4.17077 0 0 -498.084 PRESSURE: 264100 -11782.1 289.273 -3.37742 289.273 -11321.4 374.926 8.75106 373.809 -12612.3 GPRESSURE: 264100 543.416 144.658 254.376 132.05 1070.31 277.808 111.159 237.159 -479.755 PRESSAVG: 264100 461.756 97.2709 27.6442 97.2709 616.382 146.324 36.7118 141.446 -1043.65 GPRESSAVG: 264100 456.792 94.3972 21.6442 89.752 619.277 147.094 44.7597 148.613 -1047.22 ENERGY: 264100 6287.6216 12213.0493 5050.9983 249.5459 -113639.2100 1378.7343 0.8483 0.0000 35015.9956 -53442.4166 306.7884 -88458.4122 -53251.1794 307.6912 -11905.2871 377.9896 453511.9206 11.4945 9.6159 SMD 264200 -11.1371 -13.4236 4.61094 0 0 -651.345 PRESSURE: 264200 -11131.7 -21.8715 47.2891 -21.8715 -11686.8 414.058 55.6866 413.265 -12514.5 GPRESSURE: 264200 998.887 -4.08434 117.121 -68.5663 676.03 262.604 14.7013 121.072 -623.268 PRESSAVG: 264200 415.151 0.999338 56.0893 0.999338 608.924 132 63.0915 129.783 -982.901 GPRESSAVG: 264200 422.142 0.101269 62.8129 7.4642 606.973 125.106 52.9879 119.253 -988.01 ENERGY: 264200 6286.9940 12168.3548 5064.8324 236.7405 -113675.9973 1423.8527 2.7580 0.0000 35041.3446 -53451.1203 307.0105 -88492.4649 -53263.8868 308.0827 -11777.6689 350.5494 453559.2759 13.7248 13.7016 LDB: ============= START OF LOAD BALANCING ============== 6031.93 LDB: ============== END OF LOAD BALANCING =============== 6031.93 SMD 264300 -10.6971 -13.5051 4.41117 0 0 -582.292 PRESSURE: 264300 -11891.1 -101.433 28.0138 -101.433 -11827 402.597 37.0586 403.278 -13455.2 GPRESSURE: 264300 327.712 9.90458 -18.3354 -0.528774 321.517 163.889 291.941 185.601 -1405.41 PRESSAVG: 264300 516.584 7.71311 182.936 7.71311 606.058 196.819 189.15 194.375 -1096.82 GPRESSAVG: 264300 516.637 6.05824 171.58 6.6862 600.315 191.895 199.534 203.171 -1088.73 ENERGY: 264300 6297.3790 12286.8550 4998.3793 241.2234 -113333.1488 1017.8230 3.4766 0.0000 35041.7980 -53446.2146 307.0144 -88488.0126 -53259.4947 307.7287 -12391.0939 -252.0593 454809.1442 8.6089 9.4076 LDB: ============= START OF LOAD BALANCING ============== 6034.22 LDB: TIME 6034.22 LOAD: AVG 1.55854 MAX 1.62043 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28095 LDB: TIME 6034.22 LOAD: AVG 1.55854 MAX 1.62043 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28095 LDB: ============== END OF LOAD BALANCING =============== 6034.22 SMD 264400 -10.4485 -13.6828 4.17177 0 0 -499.473 PRESSURE: 264400 -12082.9 -262.232 137.362 -262.232 -11250.1 189.332 143.304 186.078 -12952 GPRESSURE: 264400 540.022 -232.159 188.81 -158.56 786.15 177.888 130.141 -76.1179 -946.845 PRESSAVG: 264400 414.978 18.578 164.619 18.578 608.323 -5.9795 171.498 -2.88615 -1056.04 GPRESSAVG: 264400 410.51 20.6209 161.619 15.9448 607.062 11.9723 166.726 0.0160328 -1055.04 ENERGY: 264400 6342.0922 12184.8784 4977.4753 260.2130 -113271.0560 1037.2453 2.8040 0.0000 35084.9911 -53381.3566 307.3929 -88466.3477 -53193.8888 307.6669 -12095.0253 126.4423 454312.7505 -10.9143 -12.4911 SMD 264500 -10.9692 -13.7933 4.19356 0 0 -507.39 PRESSURE: 264500 -11676 -66.4275 -43.0152 -66.4275 -11818.4 202.806 -24.1619 202.442 -13772.2 GPRESSURE: 264500 516.674 119.539 353.474 81.9346 480.741 1.05452 158.162 145.086 -1491.79 PRESSAVG: 264500 489.885 -56.9392 113.394 -56.9392 621.416 119.395 125.513 115.855 -1174.61 GPRESSAVG: 264500 477.813 -59.8342 123.744 -51.4489 627.996 122.318 127.94 116.121 -1175.76 ENERGY: 264500 6469.6402 12156.2572 4984.3949 259.4377 -113352.4120 1073.5871 3.8296 0.0000 35080.0767 -53325.1886 307.3498 -88405.2653 -53136.1088 307.4573 -12422.2044 -164.7932 455543.2513 -21.1019 -23.3176 SMD 264600 -10.9421 -13.8886 4.24627 0 0 -526.051 PRESSURE: 264600 -11943.9 -254.438 47.6933 -254.438 -12454.9 163.04 71.1499 158.546 -13132.9 GPRESSURE: 264600 582.829 -17.1922 -223.291 -281.512 119.112 4.70965 69.4234 236.324 -807.095 PRESSAVG: 264600 418.196 -61.6997 167.134 -61.6997 525.56 41.3341 189.244 39.469 -993.661 GPRESSAVG: 264600 412.496 -62.0461 159.884 -55.095 538.211 29.0982 178.332 28.256 -986.5 ENERGY: 264600 6438.6738 12078.7206 4989.9314 248.6924 -113771.4416 1403.7130 4.0340 0.0000 35312.4082 -53295.2682 309.3854 -88607.6764 -53110.4417 308.1848 -12510.5600 -35.0512 455413.1115 -16.6350 -11.9311 SMD 264700 -10.8039 -13.6072 4.35531 0 0 -564.277 PRESSURE: 264700 -11811.1 -29.7842 172.034 -29.7842 -11696.8 3.25454 195.105 2.78432 -12777 GPRESSURE: 264700 610.702 -249.044 143.754 -331.237 743.703 116.892 126.01 51.6078 -765.551 PRESSAVG: 264700 440.751 -75.9047 217.434 -75.9047 661.567 29.2044 243.397 28.8794 -1018.98 GPRESSAVG: 264700 454.277 -74.7326 221.409 -88.8859 644.791 37.1462 244.409 24.2751 -1026.89 ENERGY: 264700 6417.4365 12146.1516 5081.0395 262.1179 -113706.7919 1445.3631 3.4351 0.0000 34964.9111 -53386.3370 306.3408 -88351.2482 -53206.9338 308.3003 -12094.9831 196.2845 455267.9079 27.7787 24.0610 SMD 264800 -10.6514 -13.8303 4.47427 0 0 -605.951 PRESSURE: 264800 -12257.4 134.622 152.712 134.622 -12356.8 265.049 170.588 272.315 -13572.3 GPRESSURE: 264800 39.5055 268.536 120.081 101.051 207.231 268.353 213.219 121.063 -1479.05 PRESSAVG: 264800 313.408 28.1769 180.919 28.1769 627.316 34.9028 199.775 36.8302 -972.693 GPRESSAVG: 264800 307.721 27.0994 188.875 35.9656 629.524 36.7447 204.905 49.2037 -973.014 ENERGY: 264800 6512.7462 12187.3627 5008.9021 253.8102 -113624.4576 1118.2810 3.0895 0.0000 35121.5982 -53418.6677 307.7136 -88540.2659 -53231.4457 307.6929 -12728.8181 -410.7702 456275.7228 -10.6560 -11.9229 SMD 264900 -10.6252 -13.6019 4.2529 0 0 -529.396 PRESSURE: 264900 -12023.8 -317.896 375.495 -317.896 -11661.7 317.742 396.898 321.223 -13397 GPRESSURE: 264900 292.795 -85.5957 231.091 -149.339 639.581 196.743 45.5638 186.287 -1048.92 PRESSAVG: 264900 419.761 -44.6766 89.5426 -44.6766 597.461 -8.59357 109.958 -1.30723 -962.087 GPRESSAVG: 264900 424.579 -37.8934 80.3887 -38.9638 595.349 -13.4292 107.925 -6.28121 -958.682 ENERGY: 264900 6433.8607 12287.1592 4994.2631 254.9361 -113548.1712 1148.9409 2.8742 0.0000 34994.5432 -53431.5937 306.6004 -88426.1369 -53247.6638 307.7721 -12360.8313 -38.8470 455673.0934 18.3786 20.4152 SMD 265000 -10.9896 -13.837 4.15404 0 0 -495.398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 265000 -11918 18.5354 118.464 18.5354 -11550.9 -411.565 143.1 -395.791 -13500.8 GPRESSURE: 265000 409.081 -95.0181 165.299 -232.75 725.267 -191.028 164.71 -190.295 -1399.18 PRESSAVG: 265000 320.76 -46.6471 163.719 -46.6471 775.434 -22.3372 186.807 -12.3097 -1074.39 GPRESSAVG: 265000 321.854 -52.2484 158.507 -54.8963 770.154 -19.6962 191.795 -11.5485 -1083.38 TIMING: 265000 CPU: 6041.59, 0.0228333/step Wall: 6041.59, 0.0228333/step, 36.3747 hours remaining, 175.324219 MB of memory 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 6423.4716 12098.1978 5022.9527 257.6126 -113530.8237 1140.4238 3.6703 0.0000 35081.5397 -53502.9552 307.3626 -88584.4949 -53318.9520 308.1531 -12323.2329 -88.2781 455454.5055 7.2671 2.8752 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 -11.4502 -13.5688 4.32075 0 0 -553.661 PRESSURE: 265100 -12095.3 -16.0975 -438.853 -16.0975 -11482.1 -11.9478 -417.144 1.0092 -13652.9 GPRESSURE: 265100 243.052 -66.8407 -371.776 15.3966 524.254 65.8811 -124.909 37.5007 -1244.58 PRESSAVG: 265100 343.626 -26.5783 82.7525 -26.5783 772.466 71.9064 105.11 87.8231 -1171.26 GPRESSAVG: 265100 343.769 -19.1849 94.5255 -31.4727 770.631 81.7568 104.905 92.1667 -1170.39 ENERGY: 265100 6423.9946 12257.5703 4986.8704 231.9573 -113496.8788 1153.0880 2.2851 0.0000 34963.3456 -53477.7674 306.3271 -88441.1130 -53293.9352 307.6413 -12410.1069 -159.0905 454439.0911 -18.3888 -18.6647 SMD 265200 -10.829 -13.7577 4.3992 0 0 -581.262 PRESSURE: 265200 -12750.8 355.941 145.63 355.941 -11567.4 9.53949 161.542 20.3271 -13894.5 GPRESSURE: 265200 -50.3513 415.133 18.552 103.781 546.635 -35.0916 21.399 68.8676 -1785.35 PRESSAVG: 265200 275.108 39.5653 99.699 39.5653 874.77 88.7186 117.611 101.024 -1087.51 GPRESSAVG: 265200 277.765 29.2139 95.645 43.7352 882.778 82.7734 117.133 95.9558 -1082.12 ENERGY: 265200 6346.9688 12080.8618 5048.2043 245.4558 -113412.5624 1053.6386 2.6757 0.0000 35273.4590 -53361.2984 309.0441 -88634.7574 -53167.3023 307.9557 -12737.5685 -429.6893 454709.3412 20.7899 26.1399 SMD 265300 -10.7333 -13.3396 4.05789 0 0 -463.04 PRESSURE: 265300 -11958.1 -252.949 -42.5137 -252.949 -11190.6 95.6538 -17.2504 100.076 -12942.3 GPRESSURE: 265300 581.881 -20.0775 -78.1866 -0.625216 1104.24 -51.0091 34.8458 37.7214 -803.651 PRESSAVG: 265300 396.34 -73.5526 86.3308 -73.5526 776.703 -7.54229 105.894 -3.85305 -1113.24 GPRESSAVG: 265300 392.264 -74.7355 85.9845 -72.8528 783.341 -8.3387 104.537 2.25212 -1117.07 ENERGY: 265300 6300.6418 12117.8725 5045.4580 246.2157 -113636.0752 1304.2530 3.6210 0.0000 35323.0474 -53294.9658 309.4786 -88618.0132 -53110.4792 308.3853 -12030.3141 294.1571 454116.1030 19.9354 19.5125 SMD 265400 -10.8217 -13.4251 3.95435 0 0 -427.418 PRESSURE: 265400 -12464.7 2.29325 -105.435 2.29325 -11449.9 -182.536 -85.4553 -175.893 -13277.7 GPRESSURE: 265400 214.12 -147.005 -145.784 27.58 819.442 -153.33 -23.4864 -324.535 -1195.88 PRESSAVG: 265400 429.363 -45.4879 25.5319 -45.4879 669.202 35.9744 49.194 40.2038 -1129.04 GPRESSAVG: 265400 434.62 -49.0557 20.939 -46.8572 654.165 32.8119 53.1402 33.3411 -1126.55 ENERGY: 265400 6277.3600 12150.4931 5011.9828 226.5235 -113497.1367 1101.8202 2.5774 0.0000 35458.5316 -53267.8480 310.6656 -88726.3797 -53078.3119 308.1976 -12397.4436 -54.1058 454401.4693 -10.1595 -12.5866 SMD 265500 -11 -13.7078 4.14553 0 0 -494.181 PRESSURE: 265500 -11944.3 -65.5853 353.234 -65.5853 -10956.5 24.9619 379.901 27.5728 -12969 GPRESSURE: 265500 670.612 -21.5441 114.091 -92.0876 1359.28 -136.462 237.189 69.0262 -732.896 PRESSAVG: 265500 308.117 -97.6459 -17.5243 -97.6459 691.057 128.482 5.00247 133.931 -993.823 GPRESSAVG: 265500 293.556 -92.3083 -15.7519 -97.6391 691.504 117.826 4.47639 143.256 -992.705 ENERGY: 265500 6422.6205 12245.8621 4978.3783 282.3046 -113790.0249 1440.4436 3.6176 0.0000 35185.7164 -53231.0818 308.2754 -88416.7982 -53045.9524 309.1160 -11956.5865 432.3313 453818.4717 1.7837 -2.5487 SMD 265600 -10.757 -14.2212 4.0695 0 0 -468.114 PRESSURE: 265600 -12267.3 181.616 131.949 181.616 -11261 307.024 157.604 313.153 -13489.6 GPRESSURE: 265600 -121.552 41.8584 173.802 21.0527 682.363 114.318 322.786 56.0053 -1453.59 PRESSAVG: 265600 350.409 -113.59 -62.4856 -113.59 774.274 14.7573 -33.7587 19.7528 -1086.14 GPRESSAVG: 265600 347.11 -115.181 -50.149 -117.111 773.966 31.8477 -35.1513 15.1346 -1089.86 ENERGY: 265600 6495.1976 12240.4973 5044.1467 232.2517 -113236.2595 918.7521 3.2172 0.0000 35065.8536 -53236.3434 307.2252 -88302.1969 -53053.5903 307.7964 -12339.3290 -297.5918 455590.4701 12.8482 10.4054 SMD 265700 -10.752 -13.8386 4.22409 0 0 -522.166 PRESSURE: 265700 -11615.6 -33.5113 -397.98 -33.5113 -11250.9 -194.517 -379.053 -193.137 -12948.8 GPRESSURE: 265700 219.786 -107.412 -170.628 -69.4397 536.947 -272.624 46.9917 -330.37 -975.557 PRESSAVG: 265700 358.625 -37.0325 -79.54 -37.0325 737.531 1.03126 -58.7077 6.49917 -949.198 GPRESSAVG: 265700 364.383 -36.2244 -83.7703 -33.0077 742.914 -6.2769 -58.9871 4.17719 -949.101 ENERGY: 265700 6402.0070 12272.6726 5016.4178 271.8662 -113467.4818 1151.4649 2.7130 0.0000 35170.1376 -53180.2027 308.1389 -88350.3403 -53001.7399 308.2483 -11938.4398 -72.9415 455053.0462 48.9858 52.7322 SMD 265800 -10.4449 -13.9587 4.18381 0 0 -508.519 PRESSURE: 265800 -12094 -65.3613 -269.27 -65.3613 -11143.2 -133.762 -257.432 -132.301 -12300.9 GPRESSURE: 265800 383.72 -83.0456 42.9752 -54.499 829.097 -330.067 10.5651 -208.956 -393.741 PRESSAVG: 265800 312.08 33.2292 -59.616 33.2292 559.062 -19.8453 -45.5838 -16.186 -902.822 GPRESSAVG: 265800 319.09 26.2275 -65.2677 25.9038 567.921 -17.0756 -49.7109 -14.4494 -905.575 ENERGY: 265800 6376.6787 12206.4738 4978.2238 246.7069 -113643.5617 1210.3936 1.9024 0.0000 35283.3871 -53339.7954 309.1311 -88623.1825 -53149.7660 307.3648 -11846.0631 273.0254 454351.4250 -10.5602 -6.1878 SMD 265900 -10.5432 -13.5478 4.4417 0 0 -598.458 PRESSURE: 265900 -12221.9 39.7785 11.9477 39.7785 -11346.4 -51.6156 21.1243 -42.7918 -13091.6 GPRESSURE: 265900 375.585 51.8357 66.9271 -246.668 974.381 -34.9853 156.828 -166.032 -881.014 PRESSAVG: 265900 243.902 7.71981 30.5287 7.71981 721.098 82.488 39.7926 87.6286 -954.336 GPRESSAVG: 265900 250.554 17.1198 40.0503 6.98972 722.969 72.6084 35.0539 87.5659 -949.798 ENERGY: 265900 6384.1762 12257.5271 5028.4655 268.1094 -113683.0260 1275.1621 1.5893 0.0000 35179.3178 -53288.6786 308.2193 -88467.9964 -53098.7745 308.2239 -12219.9465 156.3173 453747.6222 3.5545 7.9083 SMD 266000 -10.5526 -13.6444 4.25246 0 0 -533.064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 266000 -12558.3 25.9358 -154.637 25.9358 -11821.9 -57.3399 -144.871 -53.9901 -13340.6 GPRESSURE: 266000 -73.1045 -31.6134 -52.4786 -167.202 604.258 9.7534 -80.7776 115.343 -1247.79 PRESSAVG: 266000 345.434 -37.2569 -4.95181 -37.2569 775.278 -73.1755 7.92811 -66.3327 -1102.41 GPRESSAVG: 266000 338.842 -40.0053 -21.7938 -35.5299 772.62 -59.4954 8.43046 -63.8222 -1099.96 TIMING: 266000 CPU: 6064.45, 0.0228617/step Wall: 6064.45, 0.0228617/step, 36.4137 hours remaining, 175.324219 MB of memory 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 6338.7839 12239.2257 5054.8287 251.5733 -113453.6814 1133.7544 2.8738 0.0000 35029.5924 -53403.0490 306.9075 -88432.6415 -53218.5488 308.2327 -12573.5906 -238.8806 454246.7733 6.1014 3.8339 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 -10.6 -13.7952 4.33773 0 0 -563.033 PRESSURE: 266100 -12316.4 162.759 -77.8335 162.759 -11439.4 -348.523 -70.3798 -346.788 -13314.8 GPRESSURE: 266100 352.955 61.6668 5.09465 57.8687 1045.03 -271.141 -18.3812 -6.93376 -1248.15 PRESSAVG: 266100 375.121 -96.8618 4.86513 -96.8618 804.463 -45.975 14.6014 -43.5985 -1123.23 GPRESSAVG: 266100 376.011 -99.297 13.6897 -85.3694 794.423 -43.5884 21.5854 -50.3186 -1124.04 ENERGY: 266100 6328.9969 12245.0548 5072.5741 261.1441 -113833.1399 1343.4319 3.3460 0.0000 35177.0311 -53401.5610 308.1993 -88578.5920 -53213.7317 308.3374 -12356.8560 49.9442 453586.1230 18.7842 15.4658 SMD 266200 -10.7131 -13.7111 4.35913 0 0 -570.815 PRESSURE: 266200 -12039 117.316 113.506 117.316 -11732.8 284.497 123.769 290.69 -13358.3 GPRESSURE: 266200 801.462 82.4201 20.2678 -2.22058 921.805 148.804 198.69 216.039 -1046.69 PRESSAVG: 266200 379.402 6.16874 95.4834 6.16874 709.676 -10.8935 102.122 -8.48901 -1137.78 GPRESSAVG: 266200 376.427 9.98782 83.2597 -1.37603 710.091 -21.193 102.98 4.79536 -1141.31 ENERGY: 266200 6290.7497 12143.9985 5025.8105 246.9634 -113844.0999 1434.9204 2.4379 0.0000 35278.4283 -53420.7911 309.0876 -88699.2194 -53221.8544 308.1731 -12376.7004 225.5270 454301.5326 -16.2351 -18.2645 SMD 266300 -10.5349 -13.3083 4.2513 0 0 -533.702 PRESSURE: 266300 -12441.1 7.8181 106.783 7.8181 -11281.4 446.533 121.455 456.672 -12694.5 GPRESSURE: 266300 268.818 -72.3091 36.9608 -34.331 848.045 289.723 79.8364 401.577 -338.984 PRESSAVG: 266300 374.424 26.8317 69.1489 26.8317 759.781 29.2298 80.0763 38.1206 -1036.23 GPRESSAVG: 266300 378.478 23.7279 78.5113 28.0488 751.504 15.7892 83.691 28.2229 -1034.64 ENERGY: 266300 6335.7147 12281.7321 5002.8584 239.3827 -113986.6179 1398.7586 1.5230 0.0000 35226.7371 -53499.9113 308.6348 -88726.6484 -53314.7890 307.9939 -12138.9734 259.2930 454074.7524 32.6593 31.7816 SMD 266400 -10.3782 -13.3427 4.20441 0 0 -517.759 PRESSURE: 266400 -12196.7 -188.723 -16.4521 -188.723 -11720.2 101.293 0.715479 115.42 -12909.8 GPRESSURE: 266400 57.3893 -111.42 60.3796 -174.456 405.469 250.106 0.157753 284.731 -949.272 PRESSAVG: 266400 317.091 -104.829 91.5545 -104.829 581.454 55.6423 106.842 70.5115 -933.69 GPRESSAVG: 266400 309.601 -98.4161 89.1483 -107.165 584.198 76.4272 94.977 63.9545 -933.799 ENERGY: 266400 6294.1341 12245.1101 5018.7718 263.1467 -113535.9649 1025.4917 2.2091 0.0000 35249.4296 -53437.6718 308.8336 -88687.1015 -53249.9037 308.3938 -12275.5565 -162.1382 454492.6827 -11.7150 -13.3334 SMD 266500 -10.5649 -13.9358 4.1042 0 0 -483.297 PRESSURE: 266500 -11989.9 -64.2669 234.777 -64.2669 -11657.3 -291.423 246.909 -280.331 -13026.2 GPRESSURE: 266500 452.471 -161.012 154.931 -100.853 472.136 -118.675 155.513 26.6643 -1072.49 PRESSAVG: 266500 383.205 -3.81723 38.0001 -3.81723 623.176 53.7285 52.7116 66.9854 -935.652 GPRESSAVG: 266500 382.583 -9.97706 42.6694 -1.75861 628.036 44.8106 55.1374 83.9549 -934.654 ENERGY: 266500 6364.4261 12215.5368 4987.7329 237.9080 -113614.9646 1247.1550 1.4670 0.0000 35173.9966 -53386.7421 308.1727 -88560.7387 -53203.1997 308.6178 -12224.4823 -49.2943 454566.8364 23.5761 25.3219 SMD 266600 -10.6829 -14.1406 4.13569 0 0 -494.583 PRESSURE: 266600 -11802.8 37.5837 -23.1865 37.5837 -11472 -71.0752 -5.13137 -69.1819 -13257.8 GPRESSURE: 266600 507.378 -24.4129 16.0451 195.154 521.927 -150.611 -105.556 108.198 -1220.98 PRESSAVG: 266600 422.299 20.2206 20.3779 20.2206 646.517 48.6141 35.4715 53.868 -1081.36 GPRESSAVG: 266600 427.249 29.4082 24.7528 17.13 654.331 45.6925 24.2299 50.1943 -1083.74 ENERGY: 266600 6289.4685 12255.8626 4997.6216 249.4938 -113664.5140 1261.9924 1.6809 0.0000 35237.3489 -53371.0453 308.7277 -88608.3942 -53182.3424 308.5048 -12177.5266 -63.8909 453415.7618 -4.1819 -0.7186 SMD 266700 -10.2062 -13.522 4.4236 0 0 -594.947 PRESSURE: 266700 -11886.2 130.87 182.97 130.87 -11503.4 313.965 193.351 323.788 -12622.6 GPRESSURE: 266700 754.503 221.59 -79.6483 118.282 667.716 8.25645 116.518 191.35 -371.391 PRESSAVG: 266700 522.753 20.357 29.4599 20.357 625.782 60.0589 46.8355 67.866 -1133.03 GPRESSAVG: 266700 527.819 12.8978 14.9954 14.7527 628.768 59.4631 56.7014 56.2692 -1128.27 ENERGY: 266700 6391.1840 12140.7005 5023.0405 257.9533 -113982.8538 1423.0478 2.4061 0.0000 35316.3676 -53428.1539 309.4200 -88744.5215 -53246.5535 309.1182 -12004.0671 350.2761 452720.9957 5.1681 9.4391 SMD 266800 -10.2081 -13.8659 4.32696 0 0 -561.725 PRESSURE: 266800 -12840.2 -217.47 111.659 -217.47 -12544.4 -282.607 129.382 -275.712 -14047.9 GPRESSURE: 266800 -42.613 64.0461 10.2294 -120.534 11.911 -287.105 244.875 -338.062 -1515.4 PRESSAVG: 266800 578.936 -82.4796 -9.90342 -82.4796 530.933 -51.7043 1.16484 -42.8055 -1172.99 GPRESSAVG: 266800 579.25 -88.008 -11.8769 -76.6824 529.145 -31.531 8.20339 -37.7167 -1165.22 ENERGY: 266800 6423.8044 12212.0619 5058.4789 240.9919 -113774.0380 1166.8143 2.9626 0.0000 35360.0041 -53308.9199 309.8024 -88668.9240 -53121.3705 308.8275 -13144.1686 -515.3682 454766.4641 -21.0390 -18.9403 SMD 266900 -10.6646 -14.3905 4.42885 0 0 -597.469 PRESSURE: 266900 -12149.6 90.8793 -69.7029 90.8793 -12307.2 81.13 -56.7452 84.6267 -13366 GPRESSURE: 266900 408.717 338.635 -122.635 57.1929 381.233 287.976 -87.3814 11.1563 -885.569 PRESSAVG: 266900 572.004 106.508 -132.228 106.508 648.243 -27.4922 -115.285 -23.944 -1154.98 GPRESSAVG: 266900 563.04 104.459 -125.617 106.539 642.638 -45.5742 -116.375 -19.472 -1158.99 ENERGY: 266900 6302.0137 12138.9881 5029.5283 255.8628 -113717.2954 1363.3395 2.6578 0.0000 35290.0563 -53334.8489 309.1895 -88624.9052 -53145.5062 308.5906 -12607.6246 -31.8730 454591.3137 21.7566 15.5618 SMD 267000 -10.2214 -13.9354 4.09492 0 0 -481.809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 267000 -12090.1 83.8672 -358.826 83.8672 -11130.9 -130.303 -345.132 -129.52 -12564.9 GPRESSURE: 267000 652.05 55.6195 -391.946 86.2912 1279.12 246.224 -219.19 -127.8 -281.51 PRESSAVG: 267000 415.578 33.2288 -19.5854 33.2288 617.754 14.7577 -5.41206 15.17 -1147.72 GPRESSAVG: 267000 415.594 43.5315 -14.9918 28.5164 612.2 19.7188 -0.846131 26.8125 -1154.77 TIMING: 267000 CPU: 6087.28, 0.0228374/step Wall: 6087.28, 0.0228374/step, 36.3685 hours remaining, 175.324219 MB of memory 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 6280.1350 12164.0364 5037.8207 244.3022 -113703.2218 1465.9983 2.6619 0.0000 35212.3836 -53295.8835 308.5090 -88508.2672 -53111.5994 308.8092 -11928.6410 549.8855 454213.8482 -38.1292 -42.3244 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 -10.5931 -13.6292 4.14481 0 0 -499.489 PRESSURE: 267100 -12697.8 189.485 76.6771 189.485 -12064.8 -62.9993 92.767 -51.3793 -14583.7 GPRESSURE: 267100 -204.536 48.6769 28.1937 38.8946 -80.9405 -0.995178 19.5964 53.6074 -2167.9 PRESSAVG: 267100 413.211 -57.3919 -53.5284 -57.3919 819.179 0.828931 -41.1533 10.4166 -1124.07 GPRESSAVG: 267100 422.429 -60.8343 -59.3536 -58.1665 812.774 1.06449 -46.5179 -6.92451 -1126.03 ENERGY: 267100 6464.9644 12283.6065 5000.2132 243.5673 -113401.1173 1032.2441 1.8544 0.0000 35078.7035 -53295.9639 307.3378 -88374.6674 -53119.0567 308.8045 -13115.4516 -817.7935 455208.2513 36.1073 36.3903 SMD 267200 -10.8075 -14.259 4.48091 0 0 -616.593 PRESSURE: 267200 -11693.7 70.674 -35.7129 70.674 -11114.7 -477.21 -23.6307 -472.701 -13294.2 GPRESSURE: 267200 616.699 -135.572 12.6117 53.1436 954.574 -183.89 83.2597 -270.868 -1016.98 PRESSAVG: 267200 550.611 -85.5975 -28.4443 -85.5975 651.866 -26.4189 -13.0744 -22.1034 -1157.24 GPRESSAVG: 267200 545.665 -89.8698 -35.6172 -75.7659 660.772 -30.7838 -4.29723 -19.5661 -1157.25 ENERGY: 267200 6397.4760 12193.2154 5018.8324 264.9037 -113788.8973 1379.0619 1.0515 0.0000 35235.6183 -53298.7381 308.7126 -88534.3564 -53109.9408 308.6543 -12034.2143 184.7632 454168.4556 15.0779 16.3960 SMD 267300 -10.9237 -14.4516 4.02659 0 0 -459.114 PRESSURE: 267300 -11659.2 38.5318 -230.224 38.5318 -11104.3 -299.17 -212.586 -305.929 -12968.8 GPRESSURE: 267300 438.376 77.0298 5.16028 87.3449 741.373 -19.9318 -118.799 -108.986 -948.879 PRESSAVG: 267300 390.123 1.35995 -17.1004 1.35995 663.361 43.7399 -4.49809 42.5732 -1049.69 GPRESSAVG: 267300 378.155 -2.70823 -1.79661 12.4856 671.836 57.2273 -12.0607 38.2642 -1050.92 ENERGY: 267300 6478.6834 12162.4688 5024.0447 245.5888 -113550.4412 1256.2740 1.6977 0.0000 34998.1199 -53383.5639 306.6318 -88381.6838 -53199.8110 308.4369 -11910.7669 76.9566 454280.1470 1.2651 -0.3094 SMD 267400 -11.0014 -14.5327 4.15543 0 0 -504.22 PRESSURE: 267400 -12044.9 -96.8517 19.461 -96.8517 -10985.5 7.62074 40.3934 17.2236 -13526.2 GPRESSURE: 267400 190.42 -69.0427 37.0121 -166.599 674.715 107.486 -69.2052 -199.213 -1509.75 PRESSAVG: 267400 297.265 -7.40174 -45.6277 -7.40174 724.874 91.321 -25.8602 92.9395 -1100.63 GPRESSAVG: 267400 302.837 -3.56669 -51.4777 -15.227 725.861 82.863 -27.4143 102.593 -1094.29 ENERGY: 267400 6384.7170 12174.6846 5001.1138 227.1605 -113354.5733 1084.9964 2.6600 0.0000 35110.5875 -53368.6536 307.6171 -88479.2411 -53187.5552 307.7562 -12185.5188 -214.8725 455124.8222 -26.1640 -21.8652 SMD 267500 -11.5096 -14.61 4.06719 0 0 -473.912 PRESSURE: 267500 -11730.4 167.45 -408.101 167.45 -10619.6 -5.73891 -400.858 -8.52301 -12893.4 GPRESSURE: 267500 707.449 75.4921 -449.713 -85.5195 1213.9 -208.126 -159.906 -118.997 -698.353 PRESSAVG: 267500 365.315 6.78393 -51.7266 6.78393 699.775 -83.4943 -38.9698 -77.7731 -1075.05 GPRESSAVG: 267500 371.162 9.74039 -43 -0.48565 694.625 -90.2638 -45.4962 -84.3856 -1076.28 ENERGY: 267500 6354.9649 12160.9722 4969.1647 251.9656 -113755.4354 1502.5287 3.0405 0.0000 35109.1048 -53403.6939 307.6041 -88512.7988 -53216.5043 308.0105 -11747.8121 407.6643 455057.1045 -3.3193 -3.4991 SMD 267600 -11.2562 -14.5516 3.81366 0 0 -386.185 PRESSURE: 267600 -12471.2 25.4593 -93.6398 25.4593 -11700.2 -17.7357 -80.7605 -29.3242 -13951.1 GPRESSURE: 267600 78.5798 80.9174 9.22957 -93.6206 479.762 -87.4253 79.8005 -3.51976 -1502.79 PRESSAVG: 267600 439.914 -24.9444 -38.6079 -24.9444 694.86 -31.2807 -28.145 -35.9062 -1016.09 GPRESSAVG: 267600 433.882 -19.1639 -43.129 -20.887 692.904 -28.4994 -21.1228 -38.673 -1013.54 ENERGY: 267600 6464.7747 12262.2509 4979.8755 256.8191 -113681.6833 1292.9235 3.3257 0.0000 35013.6268 -53408.0870 306.7676 -88421.7138 -53224.9368 308.3196 -12707.4992 -314.8163 455929.1421 39.5605 37.7488 SMD 267700 -11.4484 -14.5677 3.90871 0 0 -419.551 PRESSURE: 267700 -11930.7 -449.562 169.886 -449.562 -11797.6 78.0978 189.956 64.2357 -13575.1 GPRESSURE: 267700 397.638 -82.3791 161.866 -251.5 478.443 21.2035 102.634 14.9202 -1322.04 PRESSAVG: 267700 462.803 -41.9168 48.2059 -41.9168 639.04 19.4714 67.7478 6.98368 -1112.2 GPRESSAVG: 267700 461.004 -48.0112 46.9805 -40.3616 649.247 18.9362 60.8676 18.1847 -1114.7 ENERGY: 267700 6357.1328 12235.0893 5039.5354 261.0075 -113779.5611 1304.6270 2.8521 0.0000 35173.1635 -53406.1534 308.1654 -88579.3170 -53214.3265 307.5118 -12434.4632 -148.6542 455539.3045 -3.4506 -1.4819 SMD 267800 -11.3219 -14.3473 3.94672 0 0 -433.106 PRESSURE: 267800 -12024.8 -215.486 -126.264 -215.486 -11144.2 134.568 -112.869 129.566 -13651.2 GPRESSURE: 267800 438.598 -104.067 -165.99 -66.6309 942.973 82.1488 48.6863 -118.212 -1166.84 PRESSAVG: 267800 353.055 -74.5916 2.86922 -74.5916 655.681 -37.5081 17.7007 -49.1353 -1063.6 GPRESSAVG: 267800 353.079 -68.871 -0.997903 -75.5006 653.827 -36.9313 18.9702 -55.3535 -1065.78 ENERGY: 267800 6426.9507 12233.7126 5018.8710 259.2250 -113544.2746 1074.8974 2.1695 0.0000 35069.1135 -53459.3349 307.2538 -88528.4484 -53270.6228 308.2929 -12273.3898 71.5766 454904.8203 -18.2887 -19.6241 SMD 267900 -11.0748 -14.0767 4.1712 0 0 -511.436 PRESSURE: 267900 -11469.2 -246.128 -354.826 -246.128 -10934.4 -239.658 -338.656 -247.551 -13417.5 GPRESSURE: 267900 826.588 36.2419 -29.5567 -115.362 850.145 -235.583 -353.356 -70.6311 -1112.14 PRESSAVG: 267900 414.907 -115.049 -93.9432 -115.049 685.752 -120.988 -79.11 -124.837 -1089.65 GPRESSAVG: 267900 419.919 -116.83 -94.753 -111.682 674.94 -125.251 -75.7391 -131.061 -1085.29 ENERGY: 267900 6329.9778 12253.4251 5036.0301 261.0029 -114043.5328 1459.9031 2.8138 0.0000 35201.8773 -53498.5026 308.4170 -88700.3800 -53315.3060 308.0518 -11940.3691 188.1975 453877.0373 3.6700 3.1908 SMD 268000 -10.744 -13.5696 4.06327 0 0 -474.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 268000 -11349.2 -91.6223 -205.314 -91.6223 -11500.4 -130.259 -188.39 -142.896 -12607 GPRESSURE: 268000 646.825 38.9912 -61.9319 4.38727 689.901 -224.957 -240.115 -17.2844 -480.318 PRESSAVG: 268000 568.954 -117.96 4.31734 -117.96 609.193 -90.1483 19.941 -99.347 -1124.02 GPRESSAVG: 268000 564.675 -113.399 6.56303 -125.42 622.686 -84.813 8.51381 -93.1867 -1128.06 TIMING: 268000 CPU: 6110.06, 0.0227777/step Wall: 6110.06, 0.0227777/step, 36.2672 hours remaining, 175.324219 MB of memory 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 6431.4523 12214.1579 5111.0759 239.2141 -113733.8220 1387.4485 4.9400 0.0000 34962.3701 -53383.1633 306.3185 -88345.5333 -53203.1843 307.9956 -11818.8755 285.4692 454141.7670 18.0415 19.7654 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 -10.4579 -13.8703 4.05289 0 0 -471.028 PRESSURE: 268100 -11851 -269.47 -12.743 -269.47 -11755.9 247.905 1.57717 235.02 -13310.8 GPRESSURE: 268100 449.496 -26.137 9.93486 -88.5199 397.773 209.419 74.3587 18.6184 -1194.17 PRESSAVG: 268100 554.478 -146.211 46.773 -146.211 606.835 17.7308 63.8711 5.2032 -1090.29 GPRESSAVG: 268100 563.16 -158.408 55.8336 -151.092 607.794 12.5979 71.4516 0.140439 -1090.7 ENERGY: 268100 6447.6396 12122.3305 4983.3778 228.1657 -113373.3009 1123.0564 4.3632 0.0000 35062.2010 -53402.1667 307.1932 -88464.3677 -53218.9392 307.7035 -12305.8868 -115.6351 455227.9048 23.6737 26.7495 SMD 268200 -10.7224 -14.3206 3.94392 0 0 -433.521 PRESSURE: 268200 -12103 -282.762 227.097 -282.762 -11055.3 159.057 243.542 147.149 -13286.1 GPRESSURE: 268200 423.803 30.0547 261.934 -230.471 900.406 95.9929 124.714 19.8594 -982.425 PRESSAVG: 268200 356.108 -132.036 -23.4834 -132.036 640.697 -136.483 -8.55894 -147.552 -1042.1 GPRESSAVG: 268200 351.383 -125.254 -30.9194 -136.181 634.883 -136.214 -5.37262 -142.596 -1042.95 ENERGY: 268200 6479.9596 12186.9666 5071.8865 235.0104 -113551.1545 1270.0863 5.5276 0.0000 35055.9109 -53245.8067 307.1381 -88301.7177 -53062.5056 307.6930 -12148.1413 113.9282 455336.8660 -15.0973 -18.8959 LDB: ============= START OF LOAD BALANCING ============== 6123.26 LDB: ============== END OF LOAD BALANCING =============== 6123.26 SMD 268300 -11.2326 -14.2557 4.16551 0 0 -510.847 PRESSURE: 268300 -11914.6 -61.0219 149.974 -61.0219 -11413.9 116.597 163.188 107.263 -14096.9 GPRESSURE: 268300 572.517 80.4263 125.253 14.6043 889.265 136.353 139.959 12.5528 -1599.19 PRESSAVG: 268300 422.314 -1.7965 -4.51444 -1.7965 584.486 -0.419533 11.3521 -8.60248 -994.968 GPRESSAVG: 268300 427.182 0.677698 -8.46469 2.97741 583.233 -4.83387 6.95482 -8.32154 -998.246 ENERGY: 268300 6390.7072 12171.3255 4985.4534 253.0132 -113666.2905 1399.8374 4.6812 0.0000 35279.7157 -53181.5570 309.0989 -88461.2727 -52994.3695 308.7967 -12475.1400 -45.8030 455114.5058 3.9439 4.0563 LDB: ============= START OF LOAD BALANCING ============== 6125.53 LDB: TIME 6125.53 LOAD: AVG 1.56356 MAX 1.63506 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28497 LDB: TIME 6125.53 LOAD: AVG 1.56356 MAX 1.63506 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28497 LDB: ============== END OF LOAD BALANCING =============== 6125.54 SMD 268400 -11.4453 -14.1206 3.86602 0 0 -407.154 PRESSURE: 268400 -12130.6 -229.419 -304.813 -229.419 -12144.9 272.619 -287.36 273.463 -12849.5 GPRESSURE: 268400 409.716 8.04576 -235.39 -95.6786 386.153 308.436 21.8062 155.79 -827.246 PRESSAVG: 268400 500.179 -24.368 14.9632 -24.368 548.164 127.056 28.4769 123.808 -1140.19 GPRESSAVG: 268400 501.401 -35.9952 10.415 -19.096 547.962 138.829 38.2962 115.67 -1139.07 ENERGY: 268400 6458.0764 12247.1697 5052.9596 238.2492 -113496.7111 1159.3202 3.9646 0.0000 35098.0700 -53238.9014 307.5075 -88336.9714 -53054.4962 308.5683 -12374.9848 -10.4594 455188.4753 -30.6161 -29.9040 SMD 268500 -11.5646 -14.4451 4.03766 0 0 -467.127 PRESSURE: 268500 -11594.8 -35.279 92.3197 -35.279 -11759 -75.6529 112.111 -87.48 -12854.5 GPRESSURE: 268500 1042.06 64.1876 219.111 73.4056 649.514 -170.196 277.292 -8.93548 -628.21 PRESSAVG: 268500 463.125 5.48612 38.2454 5.48612 571.681 -22.4407 54.9998 -28.5178 -1029.26 GPRESSAVG: 268500 454.298 8.52811 51.9965 2.26064 572.034 -26.2986 50.0557 -27.9377 -1028.76 ENERGY: 268500 6454.2825 12270.8517 5030.4696 236.1624 -113659.9759 1432.7098 3.8108 0.0000 34967.0923 -53264.5967 306.3599 -88231.6889 -53082.6966 308.4836 -12069.4434 354.4543 454672.9573 1.8486 -0.8080 SMD 268600 -11.2398 -14.6427 3.9959 0 0 -452.969 PRESSURE: 268600 -12070.1 -330.771 -281.531 -330.771 -11580.1 23.0112 -266.829 11.7592 -13242.6 GPRESSURE: 268600 224.967 -249.008 -189.463 -242.554 549.562 -100.508 -1.54766 -24.9328 -1236.05 PRESSAVG: 268600 467.651 -115.998 37.5356 -115.998 667.546 -23.4188 52.8249 -33.9902 -1099.19 GPRESSAVG: 268600 465.06 -117.418 29.6358 -104.796 656.841 -28.2497 55.8134 -27.0051 -1100.66 ENERGY: 268600 6278.3516 12224.4021 5081.8757 254.2679 -113232.6945 919.6116 5.1516 0.0000 35224.4444 -53244.5897 308.6147 -88469.0340 -53049.6808 307.6087 -12297.6157 -153.8399 454360.2377 12.0036 7.0819 SMD 268700 -11.1436 -14.533 3.97745 0 0 -446.907 PRESSURE: 268700 -11939.6 -197.847 59.5968 -197.847 -11913.5 55.0258 72.1256 43.1786 -13070.8 GPRESSURE: 268700 80.9136 -129.42 50.3467 -117.765 250.431 59.4332 227.851 85.3305 -1302.86 PRESSAVG: 268700 530.645 -61.9567 99.1251 -61.9567 538.375 50.3498 115.141 39.3526 -980.668 GPRESSAVG: 268700 531.743 -53.8892 101.662 -79.559 541.01 57.9621 108.52 37.9651 -976.881 ENERGY: 268700 6487.5100 12256.7962 5029.8507 231.2182 -113296.6409 1054.1163 4.3883 0.0000 34917.0256 -53315.7356 305.9213 -88232.7612 -53138.8542 307.8375 -12307.9821 -323.8391 455358.8213 29.4502 31.9574 SMD 268800 -10.876 -14.4037 3.7283 0 0 -360.702 PRESSURE: 268800 -10851.5 -374.316 550.601 -374.316 -10948.1 -157.817 557.227 -173.022 -12215.1 GPRESSURE: 268800 1178.78 -377.177 520.407 -276.931 1261.25 -114.998 554.769 -63.8085 -98.1024 PRESSAVG: 268800 483.131 -63.3062 110.737 -63.3062 515.773 24.0249 120.658 8.99232 -1006.02 GPRESSAVG: 268800 487.765 -70.0957 100.315 -60.0178 519.934 32.9509 127.481 15.0151 -1001.65 ENERGY: 268800 6441.6323 12107.8171 5007.1315 256.4976 -113716.0088 1361.6372 3.7073 0.0000 35233.8100 -53303.7757 308.6967 -88537.5857 -53116.0616 307.9962 -11338.2335 780.6399 453137.2381 -2.3704 2.0145 SMD 268900 -11.0745 -14.5313 4.05923 0 0 -476.013 PRESSURE: 268900 -11465.9 171.217 73.726 171.217 -11586.3 8.37919 82.563 -1.43467 -14046.2 GPRESSURE: 268900 456.261 129.941 -26.2504 -2.96378 332.453 -71.4384 18.973 28.4554 -1555.44 PRESSAVG: 268900 552.453 -7.13867 63.9055 -7.13867 561.415 -51.5822 70.6823 -60.9154 -1146 GPRESSAVG: 268900 547.411 -10.586 65.7274 -8.00273 566.873 -67.012 69.3678 -69.4709 -1141.69 ENERGY: 268900 6431.4668 12188.3812 5038.2990 270.7457 -113346.9549 1021.5307 1.5450 0.0000 35084.6336 -53310.3529 307.3897 -88394.9865 -53122.4856 307.6854 -12366.1063 -255.5757 454534.6662 -10.7114 -9.1368 SMD 269000 -11.7913 -14.4481 4.31647 0 0 -565.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 269000 -12085.7 123.302 266.095 123.302 -12167.6 -2.88974 274.68 -2.49467 -14373.1 GPRESSURE: 269000 458.724 151.945 231.214 1.75525 199.352 163.341 268.018 115.136 -1784.36 PRESSAVG: 269000 597.896 -3.60552 174.472 -3.60552 555.431 -45.299 185.049 -48.3434 -1095.43 GPRESSAVG: 269000 603.508 9.22081 181.616 2.8006 560.093 -36.4764 180.27 -38.2854 -1094.27 TIMING: 269000 CPU: 6132.91, 0.0228509/step Wall: 6132.91, 0.0228509/step, 36.3774 hours remaining, 175.964844 MB of memory 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 6553.2127 12186.6549 5004.6416 238.7799 -113316.1053 913.3625 1.3279 0.0000 35156.1186 -53262.0072 308.0160 -88418.1258 -53081.2676 308.3277 -12875.4790 -375.4277 454544.5244 19.2981 23.1113 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 -11.4002 -14.4232 3.95954 0 0 -442.074 PRESSURE: 269100 -11702.5 65.9556 99.315 65.9556 -11407.3 71.021 108.447 63.503 -13495.7 GPRESSURE: 269100 655.97 -139.018 66.1497 -130.036 914.134 276.895 286.685 310.883 -1373.13 PRESSAVG: 269100 654.067 -54.8288 148.582 -54.8288 582.125 151.363 154.799 144.702 -1228.17 GPRESSAVG: 269100 655.153 -55.7889 156.84 -59.2264 571.548 145.69 167.069 139.947 -1243.59 ENERGY: 269100 6478.6744 12247.9343 5026.8374 237.8626 -113444.8137 1265.5463 1.2896 0.0000 35052.4915 -53134.1776 307.1081 -88186.6691 -52952.7195 309.0767 -12201.8054 65.6581 455200.4291 2.6729 -5.6281 SMD 269200 -11.4179 -14.3621 3.86364 0 0 -409.105 PRESSURE: 269200 -11905.2 -154.707 244.188 -154.707 -11970 237.634 254.095 227.852 -13675.5 GPRESSURE: 269200 504.751 -178.248 188.434 -67.7044 373.814 183.149 264.363 185.895 -1435.25 PRESSAVG: 269200 421.841 -109.671 188.689 -109.671 751.262 82.8495 197.772 78.0812 -1209.48 GPRESSAVG: 269200 419.435 -117.673 187.396 -90.6188 746.576 81.3408 191.719 75.7737 -1200.18 ENERGY: 269200 6415.8238 12146.9641 5051.4334 237.0100 -113335.6173 1081.2693 1.8687 0.0000 35211.2921 -53189.9560 308.4994 -88401.2481 -52996.8269 309.3297 -12516.9328 -185.5604 454954.5993 -12.1264 -11.3914 SMD 269300 -11.1169 -14.291 3.7421 0 0 -367.23 PRESSURE: 269300 -11835.9 -136.283 189.307 -136.283 -11863.9 171.417 194.622 165.153 -13011.3 GPRESSURE: 269300 856.121 -200.839 82.5674 -252.531 500.587 117.987 71.7914 62.7174 -884.101 PRESSAVG: 269300 473.665 -88.4539 102.281 -88.4539 574.494 109.444 110.291 99.9345 -1064.91 GPRESSAVG: 269300 471.614 -79.2537 101.804 -103.372 578.721 104.453 106.765 97.654 -1063.84 ENERGY: 269300 6504.4009 12125.0885 5014.1761 245.0370 -113504.0062 1229.8815 2.6233 0.0000 35335.5580 -53047.2409 309.5882 -88382.7989 -52863.2507 308.5418 -12237.0572 157.5354 454673.9240 -5.5828 -4.5013 SMD 269400 -11.196 -13.9029 4.36421 0 0 -583.697 PRESSURE: 269400 -11463.5 81.1104 479.013 81.1104 -11528.9 376.125 493.066 373.498 -12233.7 GPRESSURE: 269400 826.294 90.9951 313.452 11.6951 754.723 287.294 347.393 264.319 -384.847 PRESSAVG: 269400 598.13 -52.6784 105.289 -52.6784 427.201 91.0469 114.413 88.4775 -921.713 GPRESSAVG: 269400 600.165 -53.2259 96.072 -55.186 435.344 100.349 116.979 80.1067 -928.153 ENERGY: 269400 6472.3326 12158.8119 5049.9622 250.7732 -113360.8228 1311.4087 3.8726 0.0000 35145.5453 -52968.1162 307.9234 -88113.6616 -52786.2432 309.1831 -11742.0066 398.7234 454968.1038 34.5395 35.7855 SMD 269500 -10.934 -13.8269 4.21846 0 0 -533.412 PRESSURE: 269500 -11215.9 45.9741 223.583 45.9741 -11485.6 435.366 240.612 422.661 -12909.7 GPRESSURE: 269500 756.024 -9.66145 162.657 70.9081 956.831 310.028 77.2835 134.92 -762.742 PRESSAVG: 269500 557.171 -12.5649 107.161 -12.5649 509.216 98.3585 123.943 90.7098 -1077.57 GPRESSAVG: 269500 560.776 -11.3047 105.453 -10.8416 513.648 89.2366 122.131 102.33 -1076.11 ENERGY: 269500 6498.8471 12272.6789 5003.9772 245.2158 -113771.1764 1533.4765 2.8793 0.0000 35189.7514 -53024.3502 308.3107 -88214.1016 -52835.9862 309.0238 -11870.3922 316.7043 453983.5139 -3.7271 -0.5614 SMD 269600 -10.292 -13.5982 3.95166 0 0 -441.075 PRESSURE: 269600 -12024.8 -296.273 -47.3945 -296.273 -12222.8 557.089 -32.9414 554.502 -13291.1 GPRESSURE: 269600 335.606 -38.2627 -140.843 -109.535 270.995 367.449 70.7628 372.712 -1160.44 PRESSAVG: 269600 596.585 -15.5699 82.0732 -15.5699 523.86 133.42 100.082 124.117 -1102.73 GPRESSAVG: 269600 598.354 -22.6982 88.6211 -8.02829 522.06 128.167 100.201 117.93 -1099.59 ENERGY: 269600 6525.5244 12143.9219 5014.8370 259.7082 -113335.5858 1033.4670 2.7325 0.0000 35276.3539 -53079.0409 309.0695 -88355.3948 -52896.4677 308.7166 -12512.9380 -184.6119 455314.9318 5.9053 6.9410 SMD 269700 -10.2178 -13.7072 3.81063 0 0 -392.429 PRESSURE: 269700 -10950.4 82.1381 164.872 82.1381 -11661 88.4111 179.247 88.6514 -13236.6 GPRESSURE: 269700 1195.12 318.783 12.2197 157.768 873.444 130.971 86.0906 275.505 -955.857 PRESSAVG: 269700 597.798 15.7251 142.843 15.7251 537.824 76.5757 155.922 76.3895 -1119.34 GPRESSAVG: 269700 596.49 20.606 144.727 15.3463 536.98 86.3532 166.116 81.6613 -1117.65 ENERGY: 269700 6480.6242 12383.0281 5080.5966 244.4383 -113355.9463 1377.1061 2.3201 0.0000 34898.6976 -52889.1354 305.7607 -87787.8330 -52711.5216 309.2700 -11949.3151 370.9006 454046.6804 5.4270 5.2738 SMD 269800 -10.8783 -13.8875 4.09917 0 0 -493.014 PRESSURE: 269800 -11935.1 -41.128 428.842 -41.128 -12044.6 108.166 437.457 111.856 -13875.4 GPRESSURE: 269800 463.883 -211.812 -3.88488 -80.6443 541.535 128.468 -33.5166 55.2068 -1283.65 PRESSAVG: 269800 655.572 -7.2004 61.1592 -7.2004 501.414 85.3297 74.4135 87.2505 -1223.1 GPRESSAVG: 269800 652.416 -7.4342 60.4498 -10.0748 500.273 79.4564 68.0334 82.4641 -1222.75 ENERGY: 269800 6500.4355 12177.2198 5009.8605 250.8919 -113475.2259 1375.7855 1.8042 0.0000 35314.6533 -52844.5753 309.4050 -88159.2286 -52661.9898 309.7272 -12618.3999 -92.7447 455211.9934 -22.0377 -23.3534 SMD 269900 -10.5424 -13.979 4.54689 0 0 -648.895 PRESSURE: 269900 -11939.5 -228.798 232.179 -228.798 -11793.5 270.777 245.284 277.924 -13764 GPRESSURE: 269900 499.334 67.9329 105.005 -71.1982 377.347 243.139 177.257 170.719 -1293.22 PRESSAVG: 269900 594.407 22.9012 196.54 22.9012 429.883 140.438 209.452 144.47 -1088.45 GPRESSAVG: 269900 592.5 22.8406 185.2 17.7638 414.652 136.169 208.365 142.299 -1094.69 ENERGY: 269900 6491.8741 12252.4972 5079.3785 232.9749 -113057.7924 945.3127 1.1165 0.0000 35182.8568 -52871.7817 308.2503 -88054.6385 -52684.0790 309.5105 -12498.9754 -138.8470 455948.4005 -21.3851 -29.1800 SMDTITLE: TS CURRENT_POSITION FORCE SMD 270000 -10.6418 -13.8596 4.00686 0 0 -461.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 270000 -11773.1 -570.608 25.6077 -570.608 -11554.5 247.008 40.7311 249.106 -13487.1 GPRESSURE: 270000 503.519 -282.716 49.7246 -311.783 602.989 38.0551 172.316 225.899 -1455.83 PRESSAVG: 270000 610.412 -71.6802 57.2723 -71.6802 472.45 43.73 69.3175 48.6583 -1191.35 GPRESSAVG: 270000 604.871 -66.9979 65.5195 -67.1095 484.438 45.4128 69.5842 65.938 -1191.32 TIMING: 270000 CPU: 6155.76, 0.0228423/step Wall: 6155.76, 0.0228423/step, 36.3574 hours remaining, 175.964844 MB of memory 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 6450.6295 12202.6904 5046.0821 243.1052 -113283.1226 1192.7108 0.7344 0.0000 35290.6605 -52856.5096 309.1948 -88147.1701 -52668.1438 310.1483 -12271.5844 -116.4400 455387.8937 -36.1620 -34.0023 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 -10.971 -14.0677 4.10212 0 0 -495.08 PRESSURE: 270100 -11840.1 -215.636 160.511 -215.636 -11451.8 183.12 172.191 187.769 -13342.2 GPRESSURE: 270100 390.731 -70.5145 80.1214 -33.6218 624.784 -88.7521 11.5841 -113.732 -1438.41 PRESSAVG: 270100 669.067 -50.3859 90.8432 -50.3859 505.99 127.281 106.283 130.834 -1212.44 GPRESSAVG: 270100 676.302 -63.8996 87.5086 -45.3851 500.252 134.269 107.473 111.42 -1210.52 ENERGY: 270100 6473.2406 12376.6981 5023.3454 251.1535 -113315.9391 1167.0169 0.6518 0.0000 35087.1674 -52936.6655 307.4119 -88023.8328 -52761.5770 309.1840 -12211.3994 -140.9638 455395.3180 -12.4619 -11.3219 SMD 270200 -11.1776 -13.8621 4.16943 0 0 -518.81 PRESSURE: 270200 -11077.1 -92.6991 -17.2762 -92.6991 -11073.5 -59.1898 -11.4187 -60.2402 -12690.8 GPRESSURE: 270200 929.216 39.5641 10.9866 -3.00067 966.328 44.4491 54.1107 -231.884 -492.298 PRESSAVG: 270200 459.532 -42.7484 77.8041 -42.7484 598.902 15.9708 87.0702 18.6203 -1153.43 GPRESSAVG: 270200 458.4 -40.8653 88.9574 -57.1167 604.809 30.4347 80.5622 25.4124 -1147.94 ENERGY: 270200 6424.6021 12091.3853 4955.9327 254.0974 -113467.8314 1363.3447 0.4191 0.0000 35394.9664 -52983.0838 310.1087 -88378.0502 -52793.3288 309.6979 -11613.8253 467.7489 455024.6734 -31.6637 -28.2449 SMD 270300 -11.3371 -13.6566 4.21576 0 0 -535.253 PRESSURE: 270300 -11155.3 -233.822 124.47 -233.822 -11578 -77.5394 139.105 -75.0735 -12931.4 GPRESSURE: 270300 882.52 20.6185 244.648 188.872 480.398 -55.527 68.427 -22.7732 -800.822 PRESSAVG: 270300 580.732 -105.961 123.91 -105.961 486.218 42.5762 131.465 44.9587 -1046.63 GPRESSAVG: 270300 576.402 -105.917 122.749 -100.115 486.001 33.6416 132.39 47.5616 -1047.91 ENERGY: 270300 6381.8068 12334.6292 5041.3624 250.5358 -113281.6297 1109.4177 1.3745 0.0000 35108.0824 -53054.4209 307.5952 -88162.5033 -52870.6793 309.2663 -11888.2515 187.3655 455455.1238 6.7720 4.8320 SMD 270400 -11.4815 -13.8361 4.44629 0 0 -615.686 PRESSURE: 270400 -12838.6 -141.221 20.7896 -141.221 -12461.5 1.19193 25.6302 8.08907 -14361.3 GPRESSURE: 270400 -551.487 -222.941 181.136 -25.9794 -77.8713 173.866 86.3232 67.3618 -1977.92 PRESSAVG: 270400 580.808 -47.4778 2.18554 -47.4778 671.915 71.728 11.4715 74.9743 -1171.97 GPRESSAVG: 270400 584.031 -50.2708 1.25179 -38.017 678.673 69.7541 13.6537 77.7448 -1180.4 ENERGY: 270400 6441.6517 12191.4028 5029.8424 242.3648 -113205.8877 872.6655 0.4669 0.0000 35253.4390 -53174.0546 308.8687 -88427.4935 -52981.0766 308.4962 -13220.4916 -869.0927 455270.1173 26.9178 27.4355 SMD 270500 -10.6843 -14.1409 4.13469 0 0 -507.784 PRESSURE: 270500 -11791.7 -135.706 170.201 -135.706 -11911.9 -240.594 177.361 -241.217 -13498 GPRESSURE: 270500 635.912 -5.86795 144.118 -230.166 712.475 54.1271 101.962 -80.7663 -918.955 PRESSAVG: 270500 426.844 -168.939 87.9625 -168.939 692.817 49.0251 95.4464 53.6319 -1118.52 GPRESSAVG: 270500 429.774 -168.946 85.7488 -172.368 689.396 47.8861 93.276 51.7843 -1118.65 ENERGY: 270500 6381.8837 12251.7244 4993.4432 243.7389 -113186.2091 996.4468 0.5128 0.0000 35097.5131 -53220.9462 307.5026 -88318.4593 -53027.1254 308.9861 -12400.5470 143.1441 455146.9217 0.3805 0.1718 SMD 270600 -10.8001 -13.6838 4.08703 0 0 -491.576 PRESSURE: 270600 -12367.9 148.764 284.192 148.764 -12129.7 287.843 287.083 291.574 -13344.1 GPRESSURE: 270600 352.452 -6.19826 6.77667 55.0971 569.58 424.738 212.097 534.616 -1056.68 PRESSAVG: 270600 546.356 -83.7271 89.3886 -83.7271 545.453 144.419 96.6292 146.156 -1155.04 GPRESSAVG: 270600 534.261 -77.2712 76.1006 -91.9117 543.28 143.721 96.2073 143.813 -1150.69 ENERGY: 270600 6536.8683 12224.7524 4977.9805 248.2964 -113438.8030 1257.9646 0.9861 0.0000 35137.8525 -53054.1022 307.8560 -88191.9547 -52876.7312 309.3895 -12613.9095 -44.8822 454948.1463 -21.0774 -24.3818 SMD 270700 -10.9366 -14.0635 4.33875 0 0 -579.367 PRESSURE: 270700 -11540.2 -188.283 -280.078 -188.283 -11851.9 -94.1801 -279.847 -80.3517 -13589.9 GPRESSURE: 270700 765.131 -112.128 -132.418 -299.312 687.177 180.708 -193.884 96.8102 -1350.09 PRESSAVG: 270700 517.135 -89.2987 51.9042 -89.2987 667.263 20.2623 50.5129 29.0491 -1144.29 GPRESSAVG: 270700 519.044 -93.7416 60.4968 -87.0747 668.22 21.2314 62.8662 34.277 -1151.29 ENERGY: 270700 6440.8561 12255.7228 5020.9940 245.9260 -113506.6302 1266.6149 0.9838 0.0000 35228.5207 -53047.0119 308.6504 -88275.5326 -52858.6072 309.9094 -12327.3560 34.0711 453748.8485 13.3678 11.9916 SMD 270800 -11.2118 -14.5375 3.96643 0 0 -450.375 PRESSURE: 270800 -11688.6 -135.277 -7.64325 -135.277 -11361.8 -178.112 2.72544 -165.336 -13433.5 GPRESSURE: 270800 297.974 -49.0003 5.16151 -351.051 831.573 -37.7597 27.654 -16.8899 -1134.62 PRESSAVG: 270800 489.217 -76.8783 143.765 -76.8783 693.161 -5.09805 148.925 9.40581 -1182.98 GPRESSAVG: 270800 493.198 -75.2244 153.446 -71.3866 686.346 -10.2344 136.72 14.7482 -1173.93 ENERGY: 270800 6427.4353 12213.6003 5048.4628 256.4306 -113592.1760 1243.3478 1.2915 0.0000 35231.1700 -53170.4375 308.6736 -88401.6076 -52982.2350 309.7923 -12161.2672 -1.6896 453205.3008 -0.1995 1.8700 SMD 270900 -11.3154 -14.7791 4.29302 0 0 -564.177 PRESSURE: 270900 -11600.7 -509.927 -159.089 -509.927 -11644.6 55.3054 -150.336 65.4773 -13356.7 GPRESSURE: 270900 332.08 -360.283 -223.987 -469.423 521.527 104.721 -146.219 177.785 -1280.1 PRESSAVG: 270900 462.72 -111.466 73.9541 -111.466 757.396 11.4527 84.79 22.746 -1145.86 GPRESSAVG: 270900 463.2 -107.411 64.3943 -106.718 753.551 12.5145 82.4263 15.4759 -1147.64 ENERGY: 270900 6508.4375 12119.6478 4999.7217 249.1448 -113468.3662 1162.5916 1.5206 0.0000 35179.1429 -53248.1595 308.2178 -88427.3024 -53060.9217 309.3027 -12200.6770 -142.1650 453205.9116 24.7524 23.0371 SMD 271000 -10.7815 -14.6058 4.3774 0 0 -593.837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 271000 -11138.8 -127.224 120.371 -127.224 -11344.8 -151.492 135.169 -144.087 -13996.5 GPRESSURE: 271000 521.607 97.4751 58.4392 -43.1407 635.876 -134.297 160.879 -369.384 -1866.8 PRESSAVG: 271000 418.777 -143.641 129.368 -143.641 808.006 21.6734 141.146 28.7565 -1157.28 GPRESSAVG: 271000 419.617 -145.497 136.006 -150.13 807.839 31.8163 150.801 17.4052 -1161.84 TIMING: 271000 CPU: 6178.58, 0.0228194/step Wall: 6178.58, 0.0228194/step, 36.3146 hours remaining, 175.964844 MB of memory 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 6429.4008 12315.7253 4983.7638 256.7262 -113165.9394 905.5679 3.0435 0.0000 35075.5052 -53196.2066 307.3098 -88271.7119 -53012.1185 309.4701 -12160.0400 -236.4400 454214.3531 23.1684 21.8714 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 -11.0463 -14.5484 4.31303 0 0 -571.822 PRESSURE: 271100 -11874.1 -197.136 336.669 -197.136 -11070.4 -370.966 340.772 -364.038 -13104.9 GPRESSURE: 271100 676.269 -141.358 109.868 -35.814 1011.48 -319.066 300.218 -259.726 -775.866 PRESSAVG: 271100 478.431 -155.042 108.762 -155.042 675.899 -111.459 116.02 -104.736 -1179.2 GPRESSAVG: 271100 488.773 -149.279 105.443 -149.866 672.205 -125.255 111.92 -98.7053 -1168.64 ENERGY: 271100 6422.4938 12040.9126 5001.4752 251.5994 -113604.6238 1323.6221 1.1964 0.0000 35368.5894 -53194.7350 309.8776 -88563.3244 -53003.5552 309.6327 -12016.4553 303.9608 454086.1368 -8.2886 -2.5534 SMD 271200 -10.5731 -14.0072 3.97528 0 0 -454.838 PRESSURE: 271200 -11894.1 -153.845 373.544 -153.845 -11429.7 -111.347 383.148 -112.986 -12717.9 GPRESSURE: 271200 388.062 -94.3603 219.964 105.261 796.531 86.4211 280.975 -85.8288 -765.234 PRESSAVG: 271200 446.923 -77.2065 75.638 -77.2065 694.17 -1.02256 82.0718 1.66705 -1081.2 GPRESSAVG: 271200 446.465 -81.4133 64.4804 -81.7151 702.199 10.1614 84.0138 4.23822 -1088.85 ENERGY: 271200 6419.4761 12198.2483 4982.4647 247.4594 -113684.0091 1301.0973 1.9176 0.0000 35276.9660 -53256.3797 309.0748 -88533.3458 -53066.3468 309.1811 -12013.8976 139.7864 453962.8585 19.9645 19.9378 SMD 271300 -10.0062 -13.3931 3.94974 0 0 -446.312 PRESSURE: 271300 -12251.9 -78.8695 373.039 -78.8695 -11270.4 -44.2767 379.126 -57.3417 -13373.5 GPRESSURE: 271300 448.075 -205.414 369.857 -32.8331 876.407 -24.9881 228.218 -62.1186 -996.006 PRESSAVG: 271300 352.882 -83.985 135.529 -83.985 691.904 -11.9808 142.251 -17.7708 -1064.35 GPRESSAVG: 271300 345.354 -81.8122 145.276 -94.5023 688.468 -20.2055 138.725 -22.8056 -1062.7 ENERGY: 271300 6369.0510 12087.2936 5003.5528 243.1186 -113479.7670 1199.7092 2.0383 0.0000 35163.4568 -53411.5468 308.0803 -88575.0035 -53222.0297 308.6796 -12298.5967 109.4919 454122.6881 -6.5205 -9.6256 SMD 271400 -10.1442 -13.343 3.87845 0 0 -421.893 PRESSURE: 271400 -12255.3 -94.6793 162.939 -94.6793 -11763.9 9.89542 172.957 -11.6102 -13228.6 GPRESSURE: 271400 185.292 -37.7374 165.807 -26.5231 506.404 74.7632 226.297 -189.534 -1229.53 PRESSAVG: 271400 524.024 -65.7091 95.3931 -65.7091 632.685 -94.4304 104.584 -113.345 -1168.42 GPRESSAVG: 271400 522.537 -62.7592 92.6518 -53.1927 637.286 -93.1722 107.17 -105.605 -1165.64 ENERGY: 271400 6477.2613 12228.1190 4947.9438 245.6596 -113142.4872 830.1116 3.4365 0.0000 35034.0181 -53375.9374 306.9463 -88409.9555 -53191.7990 308.0178 -12415.9532 -179.2784 455506.9087 -3.9036 -1.9381 SMD 271500 -10.7009 -13.7149 4.0976 0 0 -498.374 PRESSURE: 271500 -12177.3 312.52 142.739 312.52 -11335.1 117.855 154.596 96.07 -14023.7 GPRESSURE: 271500 213.462 203.166 -42.2109 300.473 501.089 -28.5474 146.375 -84.7958 -1571.48 PRESSAVG: 271500 501.036 41.9938 -10.4195 41.9938 676.75 -43.7248 -1.07719 -66.4918 -1119.88 GPRESSAVG: 271500 504.348 33.1078 -1.19829 35.7351 671.219 -37.4519 -9.73641 -75.9026 -1122.21 ENERGY: 271500 6380.7208 12167.6342 5027.7863 246.7080 -113473.0878 1144.6782 2.9739 0.0000 35188.9608 -53313.6256 308.3038 -88502.5864 -53127.4220 308.2037 -12512.0171 -285.6430 455396.8519 19.3020 17.7850 SMD 271600 -11.1282 -13.551 4.16176 0 0 -521.008 PRESSURE: 271600 -11657 -183.347 -552.568 -183.347 -10891.4 79.4754 -546.773 78.966 -13260.5 GPRESSURE: 271600 852.328 -135.225 -246.354 -189.497 1400.9 -200.738 -185.205 -116.801 -871.638 PRESSAVG: 271600 468.142 -6.79141 -64.0179 -6.79141 687.095 20.534 -55.4318 8.43926 -1232.74 GPRESSAVG: 271600 462.657 -8.39178 -66.5964 -9.26431 693.654 7.70038 -44.0283 24.5433 -1237.5 ENERGY: 271600 6379.4093 12100.4613 5021.3090 249.1420 -113774.4193 1455.8669 2.5494 0.0000 35290.4729 -53275.2084 309.1932 -88565.6812 -53087.1222 308.5733 -11936.2934 460.5290 455093.8970 -25.8334 -27.0612 SMD 271700 -11.3552 -13.6298 4.31686 0 0 -575.237 PRESSURE: 271700 -12027.7 -78.3962 -510.997 -78.3962 -11479.4 -335.449 -498.038 -333.013 -13797.1 GPRESSURE: 271700 283.588 -110.086 -544.483 -184.828 703.647 -137.896 -54.1555 -331.911 -1700.19 PRESSAVG: 271700 548.027 -54.1417 -141.529 -54.1417 730.405 -19.4945 -129.752 -16.8719 -1220.26 GPRESSAVG: 271700 549.831 -52.0931 -147.387 -58.9117 728.3 -7.36599 -121.996 -32.1257 -1218.05 ENERGY: 271700 6413.2795 12144.7682 5033.0368 262.6245 -113287.8901 1146.3411 2.8028 0.0000 35041.2446 -53243.7927 307.0096 -88285.0372 -53054.1558 308.3022 -12434.7282 -237.6517 455261.8276 19.3914 20.0264 SMD 271800 -11.1183 -13.8297 4.15699 0 0 -520.047 PRESSURE: 271800 -11484.8 -295.164 -175.62 -295.164 -11692.8 33.9262 -162.283 22.7901 -13123.6 GPRESSURE: 271800 649.637 -132.216 -59.2868 -235.346 716.558 -29.1594 -6.07882 -124.398 -1072.14 PRESSAVG: 271800 531.677 -61.7743 -62.6751 -61.7743 655.276 -20.5608 -50.6109 -24.026 -1230.77 GPRESSAVG: 271800 534.302 -56.9417 -55.4108 -45.8316 653.412 -22.8296 -61.2378 -15.2634 -1224.5 ENERGY: 271800 6422.9128 12109.5054 5039.2322 251.6420 -113551.3773 1320.0586 2.9015 0.0000 35035.4205 -53369.7043 306.9586 -88405.1248 -53189.0964 308.0621 -12100.4083 98.0178 454963.3363 -14.6063 -12.2636 SMD 271900 -10.7404 -13.8948 4.05662 0 0 -485.526 PRESSURE: 271900 -10905.7 -178.263 16.607 -178.263 -11599.1 -37.3213 24.569 -46.1277 -13534.7 GPRESSURE: 271900 1137.82 -138.442 74.1208 -112.65 850.452 -139.101 125.204 52.9633 -1137.43 PRESSAVG: 271900 608.549 -53.5826 -15.7014 -53.5826 598.504 -25.5862 -2.55503 -34.5791 -1158.24 GPRESSAVG: 271900 608.168 -62.9788 -22.8105 -58.5053 596.575 -27.5901 1.25307 -29.0963 -1167.59 ENERGY: 271900 6436.2696 12111.3250 5051.0475 232.2941 -113763.8998 1581.0024 1.9504 0.0000 34950.3581 -53399.6526 306.2133 -88350.0106 -53218.5615 308.3376 -12013.1549 283.6140 454796.9966 16.2715 12.3842 SMD 272000 -10.7572 -13.8739 4.27605 0 0 -562.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 272000 -11749.2 41.8059 -82.4173 41.8059 -11296.4 92.6499 -71.258 85.8688 -13736.4 GPRESSURE: 272000 479.185 167.243 -106.952 245.023 799.864 150.796 35.3954 66.7719 -1405.36 PRESSAVG: 272000 532.82 0.0082826 89.7818 0.00828268 661.276 40.7678 97.8989 30.8459 -1231.15 GPRESSAVG: 272000 539.419 6.1086 84.639 -8.74888 658.846 38.7082 101.216 19.5892 -1227.61 TIMING: 272000 CPU: 6201.33, 0.0227569/step Wall: 6201.33, 0.0227569/step, 36.2087 hours remaining, 175.964844 MB of memory 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 6448.0380 12242.1244 5017.9266 257.1190 -113353.6025 1218.5402 1.6817 0.0000 34801.6264 -53366.5462 304.9102 -88168.1726 -53180.7366 307.7807 -12260.6754 -42.1043 455847.7899 -12.3497 -9.7813 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 -10.8194 -13.9318 4.25655 0 0 -555.675 PRESSURE: 272100 -11856.4 -180.738 54.8051 -180.738 -11656.9 -43.9098 71.5722 -48.6111 -13439 GPRESSURE: 272100 411.398 -49.8772 23.2687 -225.683 397.348 -19.7021 -4.28323 126.504 -1287.01 PRESSAVG: 272100 556.547 -39.1026 -115.35 -39.1026 681.66 28.0843 -100.753 22.8945 -1213.56 GPRESSAVG: 272100 567.463 -42.5821 -107.026 -34.6375 676.514 40.7456 -104.574 30.5375 -1218.67 ENERGY: 272100 6449.1142 12214.0342 5004.9388 256.3484 -113590.8727 1148.6268 1.4210 0.0000 35189.7518 -53326.6375 308.3107 -88516.3893 -53148.3135 308.0469 -12317.4616 -159.4211 456266.2627 8.2166 8.4367 SMD 272200 -10.4852 -14.052 4.38291 0 0 -599.919 PRESSURE: 272200 -11805.2 78.0888 -67.3248 78.0888 -11482.1 196.235 -43.5915 201.834 -13238 GPRESSURE: 272200 498.798 199.484 -83.0663 10.6594 772.274 274.95 -170.567 235.095 -1074.93 PRESSAVG: 272200 555.093 -135.76 -29.492 -135.76 604.564 182.255 -11.1253 181.237 -1187.95 GPRESSAVG: 272200 537.68 -134.884 -34.48 -129.398 620.489 171.888 -6.9884 177.094 -1179.38 ENERGY: 272200 6393.2746 12104.8386 5017.3752 255.3134 -113826.0567 1575.4134 2.3117 0.0000 35129.3812 -53348.1487 307.7818 -88477.5298 -53161.3950 308.8998 -12175.0954 65.3808 456110.5521 -9.4295 -7.0717 LDB: ============= START OF LOAD BALANCING ============== 6214.55 LDB: ============== END OF LOAD BALANCING =============== 6214.55 SMD 272300 -10.5411 -13.8492 4.15902 0 0 -522.49 PRESSURE: 272300 -12298.6 51.9284 114.928 51.9284 -11113.8 -89.6112 144.572 -95.091 -13541.7 GPRESSURE: 272300 536.212 -60.0662 63.1721 8.40484 617.295 60.6479 203.871 42.2256 -1314.49 PRESSAVG: 272300 497.523 -99.4164 62.2821 -99.4164 657.983 126.828 87.7843 123.212 -1151.37 GPRESSAVG: 272300 501.163 -98.8267 60.7717 -103.401 658.766 124.065 92.5653 125.651 -1155.84 ENERGY: 272300 6302.6498 12205.6965 4992.1661 264.8953 -113806.7712 1316.8138 3.3606 0.0000 35301.5546 -53419.6344 309.2903 -88721.1890 -53226.0085 308.4698 -12318.0442 -53.6617 456188.3474 1.3771 1.3646 LDB: ============= START OF LOAD BALANCING ============== 6216.84 LDB: TIME 6216.84 LOAD: AVG 1.55612 MAX 1.60067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27706 LDB: TIME 6216.84 LOAD: AVG 1.55612 MAX 1.60067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27706 LDB: ============== END OF LOAD BALANCING =============== 6216.84 SMD 272400 -10.3499 -13.8606 4.18673 0 0 -532.464 PRESSURE: 272400 -12385.1 282.525 262.92 282.525 -11406.9 -14.5455 287.625 -20.3315 -13828.9 GPRESSURE: 272400 323.075 79.0356 170.451 45.2924 677.16 -52.0474 102.438 30.6314 -1648.63 PRESSAVG: 272400 500.697 7.11736 75.3523 7.11736 745.697 41.4593 101.651 36.4019 -1226.05 GPRESSAVG: 272400 499.104 9.57266 87.472 5.08467 738.328 47.6154 91.7158 27.988 -1217.4 ENERGY: 272400 6385.9563 12246.9490 5053.9880 234.5045 -113543.9510 1199.4411 3.4600 0.0000 35075.5697 -53344.0825 307.3103 -88419.6522 -53159.7558 308.7226 -12540.2752 -216.1308 456223.5252 6.7803 6.6762 SMD 272500 -10.4938 -13.6257 4.05747 0 0 -487.905 PRESSURE: 272500 -11901.6 267.245 91.8736 267.245 -11417.1 -234.358 117.067 -246.459 -13764.5 GPRESSURE: 272500 585.273 73.9339 -28.2608 249.015 1323.36 -237.941 -46.5677 -268.787 -1410.15 PRESSAVG: 272500 448.67 17.8879 9.92685 17.8879 753.033 157.132 35.1373 147.259 -1313.59 GPRESSAVG: 272500 451.328 15.8204 10.7842 18.2048 755.52 159.091 31.6659 150.627 -1320.79 ENERGY: 272500 6367.9328 12315.1400 5023.0290 241.2128 -114119.4356 1520.2743 5.4577 0.0000 35208.3196 -53438.0694 308.4734 -88646.3890 -53258.1996 308.7883 -12361.0348 166.1609 454906.4018 -37.2948 -37.9791 SMD 272600 -10.626 -13.9214 4.13874 0 0 -516.487 PRESSURE: 272600 -12070.3 364.651 -142.642 364.651 -11497.1 390.872 -124.593 380.126 -13787.7 GPRESSURE: 272600 249.613 109.355 -75.5215 257.437 665.322 148.119 -185.626 73.8372 -1505.04 PRESSAVG: 272600 559.663 69.9655 103.829 69.9655 696.998 156.523 122.884 143.736 -1225.36 GPRESSAVG: 272600 554.659 73.5434 97.6039 72.2536 690.948 144.323 127.071 142.027 -1234.24 ENERGY: 272600 6425.9104 12239.4367 5021.5483 240.6596 -113565.7861 1219.1653 3.4442 0.0000 34937.3285 -53478.2931 306.0991 -88415.6216 -53300.6424 307.5752 -12451.6890 -196.7025 456635.3806 10.4347 3.7901 SMD 272700 -10.5638 -14.1354 4.00751 0 0 -471.246 PRESSURE: 272700 -11825.5 423.279 156.775 423.279 -11488.1 389.143 173.485 377.272 -13463.4 GPRESSURE: 272700 387.003 121.32 33.9505 84.8424 631.04 19.5424 182.528 -5.56329 -1252.18 PRESSAVG: 272700 492.772 97.6749 55.3302 97.6749 714.17 97.599 74.0807 83.986 -1160.58 GPRESSAVG: 272700 487.706 96.8011 58.6382 92.6423 710.679 96.4961 73.0317 85.5104 -1155.32 ENERGY: 272700 6372.2532 12093.6502 5038.5618 230.6548 -113582.4902 1321.9438 2.7639 0.0000 35055.4400 -53467.2226 307.1340 -88522.6626 -53276.3578 307.6608 -12259.0186 -78.0455 456555.9222 15.4539 14.3540 SMD 272800 -10.4627 -13.5661 3.85435 0 0 -418.385 PRESSURE: 272800 -11366.1 -19.3122 96.7818 -19.3122 -11807.2 193.916 112.011 188.143 -13003.2 GPRESSURE: 272800 550.347 -65.1599 140.3 -177.443 404.281 255.519 215.379 171.283 -792.591 PRESSAVG: 272800 569.868 104.737 96.9744 104.737 691.998 95.0466 112.269 86.758 -1206.95 GPRESSAVG: 272800 575.805 104.718 90.6027 111.512 692.584 96.0827 120.891 92.5944 -1197 ENERGY: 272800 6408.5351 12261.8307 5062.2660 237.4513 -113833.1511 1348.0259 2.4470 0.0000 35207.1859 -53305.4093 308.4635 -88512.5952 -53120.5686 307.9328 -12058.8090 54.0122 455973.9446 18.3061 23.7977 SMD 272900 -10.5762 -13.4287 4.48188 0 0 -636.735 PRESSURE: 272900 -11477.8 -76.8279 -315.424 -76.8279 -11535.6 184.423 -304.285 183.074 -13515.4 GPRESSURE: 272900 397.803 -8.37696 -235.016 -109.183 597.217 129.019 -11.4042 98.9756 -1258.01 PRESSAVG: 272900 465.281 98.6965 223.899 98.6965 638.372 -3.63735 235.809 -6.81417 -1070.4 GPRESSAVG: 272900 457.656 92.185 221.274 106.525 647.511 8.36451 225.994 -7.00816 -1070.83 ENERGY: 272900 6325.4258 12231.4075 5012.5703 260.9368 -113557.6799 1183.7666 2.5159 0.0000 35243.0474 -53298.0095 308.7777 -88541.0569 -53117.1564 309.4326 -12176.2797 -87.6635 456113.6361 11.0856 11.4449 SMD 273000 -10.8027 -13.3932 4.34401 0 0 -589.186 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 273000 -11450.1 211.319 -130.508 211.319 -11498.9 290.192 -125.499 292.737 -13166.8 GPRESSURE: 273000 516.277 149.121 8.74396 116.303 702.504 105.244 18.9203 69.1788 -1099.25 PRESSAVG: 273000 444.078 29.5392 48.4242 29.5392 641.61 155.789 55.844 156.485 -1036.87 GPRESSAVG: 273000 449.505 39.3601 56.4415 19.3935 638.556 148.39 48.7114 164.811 -1045.19 TIMING: 273000 CPU: 6224.2, 0.0228655/step Wall: 6224.2, 0.0228655/step, 36.3753 hours remaining, 175.964844 MB of memory 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 6319.3846 12112.2495 5054.5488 242.2803 -113650.4983 1298.4196 2.2930 0.0000 35348.4564 -53272.8661 309.7012 -88621.3225 -53082.9363 308.8508 -12038.5707 39.8443 455548.6762 16.2727 14.2904 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 -10.6171 -13.5403 4.22085 0 0 -546.747 PRESSURE: 273100 -11554.9 -84.6469 425.061 -84.6469 -11609.8 144.347 433.155 158.413 -13021.8 GPRESSURE: 273100 774.54 44.415 367.14 -62.9063 979.973 -29.5387 345.733 117.469 -877.959 PRESSAVG: 273100 467.49 131.901 101.637 131.901 677.853 99.4194 109.764 108.833 -1118.14 GPRESSAVG: 273100 466.987 132.315 97.4825 127.263 682.018 101.001 118.78 93.8141 -1113.56 ENERGY: 273100 6375.8135 12150.7682 5035.9840 254.1719 -113949.6228 1585.1472 2.8918 0.0000 35287.6732 -53257.1731 309.1686 -88544.8463 -53071.7959 308.8223 -12062.1720 292.1848 455020.8433 9.0668 11.8142 SMD 273200 -10.4588 -13.8543 4.04702 0 0 -486.707 PRESSURE: 273200 -11738.7 171.189 452.239 171.189 -11938.1 144.354 458.491 146.467 -13238.5 GPRESSURE: 273200 283.271 186.151 316.044 131.745 468.98 -70.6475 205.41 158.903 -1003.97 PRESSAVG: 273200 444.025 17.3436 92.0933 17.3436 703.851 -3.72687 97.1969 7.72532 -1132.17 GPRESSAVG: 273200 449.873 14.3088 93.8828 17.8454 695.62 -9.49874 100.653 14.5495 -1131.02 ENERGY: 273200 6447.8220 12131.0575 5048.3128 242.6653 -113461.5970 1147.4619 1.0191 0.0000 35072.6551 -53370.6033 307.2848 -88443.2584 -53189.6970 308.6031 -12305.0750 -83.9052 454093.1417 5.2363 4.8227 SMD 273300 -10.7501 -13.8551 4.04541 0 0 -486.495 PRESSURE: 273300 -11802.9 331.524 -213.879 331.524 -11630.9 68.2599 -201.096 73.9501 -12939.1 GPRESSURE: 273300 477.506 193.971 -123.493 91.2273 589.471 1.43488 -128.922 -38.8441 -800.972 PRESSAVG: 273300 445.038 19.7176 167.441 19.7176 539.627 84.203 175.829 86.8745 -902.088 GPRESSAVG: 273300 440.498 12.5835 161.069 21.4606 535.557 86.9033 171.412 94.2748 -905.912 ENERGY: 273300 6517.5909 12193.9295 5028.6202 274.5701 -113591.0213 1217.1062 1.8302 0.0000 34985.4534 -53371.9209 306.5208 -88357.3743 -53198.6662 308.6488 -12124.3166 88.6680 455169.2450 27.5258 23.3809 SMD 273400 -11.077 -13.5933 4.47335 0 0 -635.505 PRESSURE: 273400 -11556.1 130.365 77.5116 130.365 -11991.8 36.8692 97.4848 52.588 -13455.9 GPRESSURE: 273400 664.306 53.7722 64.5793 -17.3181 176.365 303.858 -106.835 -160.845 -1251.14 PRESSAVG: 273400 567.277 29.1057 24.5376 29.1057 416.549 -0.0511073 40.5624 11.7948 -975.384 GPRESSAVG: 273400 562.848 34.0255 28.0528 22.7449 431.493 8.25405 36.7208 2.5452 -974.792 ENERGY: 273400 6456.8366 12193.3116 5029.0741 245.9775 -113748.6646 1303.4484 2.9680 0.0000 35162.9537 -53354.0947 308.0759 -88517.0484 -53166.8991 308.7782 -12334.5898 -136.8226 455665.1128 2.8139 6.5164 SMD 273500 -11.1929 -13.2746 4.31475 0 0 -580.758 PRESSURE: 273500 -12032.4 -305.053 92.9507 -305.053 -11671.5 321.334 111.801 328.688 -13272.4 GPRESSURE: 273500 96.7209 -66.9899 155.171 -209.583 271.111 334.884 -63.4493 58.045 -1257.75 PRESSAVG: 273500 614.764 -79.1598 114.731 -79.1598 503.934 83.5525 133.332 93.2992 -1062.37 GPRESSAVG: 273500 616.174 -73.05 112.784 -75.2095 501.456 65.8362 139.56 107.214 -1065.08 ENERGY: 273500 6441.7206 12136.9531 5031.7436 250.6043 -113644.3537 1159.2715 3.2063 0.0000 35261.2653 -53359.5888 308.9373 -88620.8541 -53172.9908 308.4004 -12325.4263 -296.6382 456233.3412 18.7765 17.5162 SMD 273600 -10.7982 -13.54 4.10923 0 0 -509.709 PRESSURE: 273600 -11856.7 -88.3411 35.7083 -88.3411 -11513.2 -50.6832 45.1965 -49.0547 -13486.5 GPRESSURE: 273600 234.839 179.57 14.2242 38.5152 878.053 39.4383 20.5917 -63.2117 -1188.17 PRESSAVG: 273600 387.948 8.12038 30.7728 8.12038 538.256 75.2436 45.6445 79.1746 -895.746 GPRESSAVG: 273600 390.012 -4.02521 36.7955 11.3314 538.742 97.443 37.9588 66.9592 -890.957 ENERGY: 273600 6458.7138 12237.3740 5047.3109 253.3572 -113515.9559 1078.0522 3.2991 0.0000 35055.4741 -53382.3747 307.1343 -88437.8487 -53197.1064 308.6435 -12285.4720 -25.0940 455897.4013 10.1527 12.5988 SMD 273700 -10.9042 -13.6163 4.10063 0 0 -507.067 PRESSURE: 273700 -11003.2 11.3456 32.2104 11.3456 -11564.6 -9.11954 37.0399 -11.7379 -12569.9 GPRESSURE: 273700 1289.79 -109.247 25.7813 -40.4298 867.509 -75.4285 -41.4719 -82.5008 -666.755 PRESSAVG: 273700 502.624 -82.2938 72.4089 -82.2938 471.586 -11.2222 76.4921 -9.71372 -1008.08 GPRESSAVG: 273700 508.287 -78.0734 63.3038 -82.8313 472.62 -19.4673 84.3881 -7.70975 -1007.35 ENERGY: 273700 6360.5954 12051.6996 5013.9930 221.1508 -113893.0599 1502.6600 2.7421 0.0000 35388.2333 -53351.9858 310.0497 -88740.2191 -53161.9736 308.8137 -11712.5820 496.8490 454931.4118 -11.2897 -8.8132 SMD 273800 -10.857 -13.6644 4.01552 0 0 -477.849 PRESSURE: 273800 -11723.4 -254.249 425.181 -254.249 -12642.1 224.123 438.827 228.274 -13380.8 GPRESSURE: 273800 359.239 -52.9371 488.93 -248.839 -289.053 -68.0969 291.458 -35.0437 -1291.66 PRESSAVG: 273800 499.649 -113.313 151.844 -113.313 464.199 35.7292 160.045 33.9175 -1024.79 GPRESSAVG: 273800 489.611 -105.058 168.164 -112.655 474.014 45.1891 160.467 28.4098 -1026.67 ENERGY: 273800 6429.5635 12264.4876 5014.6902 237.2188 -113655.8866 1337.7475 1.9427 0.0000 35042.5116 -53327.7248 307.0207 -88370.2364 -53140.0960 308.8031 -12582.0962 -407.1584 456458.8709 -20.3143 -21.0139 SMD 273900 -10.4859 -13.6338 3.85341 0 0 -421.88 PRESSURE: 273900 -11845.8 -252.159 482.187 -252.159 -12219.9 178.524 493.508 177.972 -12912.3 GPRESSURE: 273900 650.462 -23.0211 383.97 -145.97 229.956 35.8778 252.561 33.6816 -612.217 PRESSAVG: 273900 547.188 -51.829 235.287 -51.829 421.157 -15.7908 246.21 -11.302 -969.176 GPRESSAVG: 273900 551.994 -63.5909 231.127 -39.6893 408.709 -27.5519 242.708 -2.447 -956.744 ENERGY: 273900 6384.0865 12196.5044 5052.8778 254.0007 -113594.8256 1246.8302 3.0780 0.0000 35132.8476 -53324.6004 307.8122 -88457.4480 -53137.7036 309.1077 -12326.0098 89.4007 454862.1128 -0.2772 1.3194 SMD 274000 -10.7248 -13.9339 4.16931 0 0 -531.968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 274000 -11717.3 33.1965 225.362 33.1965 -12459 130.754 236.997 130.705 -14059.9 GPRESSURE: 274000 327.588 -49.2838 21.0821 -90.1238 19.8235 114.591 260.971 47.3649 -1662.84 PRESSAVG: 274000 533.524 -115.374 188.806 -115.374 567.071 51.8539 201.163 52.9745 -1101.17 GPRESSAVG: 274000 527.59 -107.128 181.787 -123.292 559.12 54.2458 205.128 60.9751 -1108.6 TIMING: 274000 CPU: 6247, 0.0228009/step Wall: 6247, 0.0228009/step, 36.266 hours remaining, 175.964844 MB of memory 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 6457.5135 12190.6333 5065.8325 256.0066 -113626.4280 1162.3993 2.4927 0.0000 35163.3909 -53328.1592 308.0798 -88491.5501 -53144.7197 308.9657 -12745.4036 -438.4775 455473.1999 -0.1928 -7.2981 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 -11.3111 -13.6774 4.07999 0 0 -501.288 PRESSURE: 274100 -11227.1 -269.822 132.776 -269.822 -11501.7 325.694 135.062 326.182 -12729.6 GPRESSURE: 274100 935.691 -139.08 55.5671 -250.923 1038.14 167.533 215.121 163.671 -404.945 PRESSAVG: 274100 527.006 -124.937 198.291 -124.937 537.28 46.6157 205.022 45.8167 -1088.01 GPRESSAVG: 274100 520.288 -115.203 199.664 -124.189 540.544 45.2418 206.7 32.8666 -1092.17 ENERGY: 274100 6361.2975 12130.3959 5058.6985 253.9382 -113699.2656 1424.8366 0.9851 0.0000 35224.3602 -53244.7536 308.6139 -88469.1138 -53059.6178 308.5628 -11819.4631 522.9620 454166.1014 -7.9089 -10.4451 SMD 274200 -11.3965 -13.5129 4.4023 0 0 -613.605 PRESSURE: 274200 -11276.6 -246.059 164.479 -246.059 -11474.2 223.273 172.029 227.424 -13172 GPRESSURE: 274200 1015.13 -78.1066 35.6586 -207.677 843.246 -60.9946 210.939 140.614 -825.568 PRESSAVG: 274200 607.337 -81.0274 153.185 -81.0274 578.687 144.635 158.627 144.198 -1119.91 GPRESSAVG: 274200 621.775 -84.9042 148.423 -83.3708 583.417 145.218 164.927 143.388 -1122.98 ENERGY: 274200 6259.8662 12217.6407 5035.6225 248.5367 -113664.0822 1343.1484 2.2968 0.0000 35331.2201 -53225.7507 309.5502 -88556.9708 -53035.7671 308.8881 -11974.2792 344.2691 454467.3410 22.0394 27.4034 SMD 274300 -11.3447 -13.5689 3.99984 0 0 -474.139 PRESSURE: 274300 -11435.7 -352.103 251.628 -352.103 -11903.9 289.403 266.487 294.898 -13423.4 GPRESSURE: 274300 658.897 -252.056 162.671 -222.481 291.957 151.44 288.366 354.635 -1342.33 PRESSAVG: 274300 439.634 -117.364 172.75 -117.364 591.257 27.801 185.606 32.1541 -1115.55 GPRESSAVG: 274300 444.801 -124.916 181.673 -117.376 583.492 23.9173 171.128 41.8155 -1114.86 ENERGY: 274300 6391.4171 12278.4042 5093.5942 226.4752 -113658.7812 1215.5773 3.3983 0.0000 35279.0017 -53170.9132 309.0927 -88449.9149 -52983.9583 309.3171 -12254.3592 -130.4921 454606.0107 -28.2189 -28.8565 SMD 274400 -11.1479 -13.6956 3.96727 0 0 -463.171 PRESSURE: 274400 -11312.5 -395.289 409.443 -395.289 -11799 198.568 417.28 195.026 -13173.2 GPRESSURE: 274400 558.588 -279.038 179.778 -62.3122 463.247 37.8305 356.994 173.241 -1180.03 PRESSAVG: 274400 562.626 -172.341 165.597 -172.341 561.742 136.502 176.94 136.317 -1089.97 GPRESSAVG: 274400 557.323 -172.214 164.573 -164.761 560.386 139.071 182.938 134.584 -1089.43 ENERGY: 274400 6363.5099 12222.2615 5143.4044 253.4462 -113268.8318 1085.0169 4.0945 0.0000 35036.1673 -53160.9310 306.9651 -88197.0983 -52973.4769 308.9291 -12094.8685 -52.7324 454260.8037 11.4652 9.4263 SMD 274500 -11.137 -13.8906 4.19128 0 0 -541.338 PRESSURE: 274500 -11711.3 -43.426 265.75 -43.426 -11718.1 102.099 271.88 102.049 -13618.2 GPRESSURE: 274500 693.76 135.456 191.306 -45.8258 769.274 -194.031 265.941 -57.6697 -1610.31 PRESSAVG: 274500 478.809 -97.2057 227.977 -97.2057 615.884 161.402 235.572 160.165 -1051.08 GPRESSAVG: 274500 488.213 -101.613 228.339 -117.718 630.457 166.734 237.273 152.059 -1049.17 ENERGY: 274500 6300.6542 12190.9587 5016.0803 248.6238 -113415.6074 1144.0061 2.9269 0.0000 35353.1489 -53159.2087 309.7423 -88512.3576 -52961.5468 309.2192 -12349.1877 -49.0926 453585.7429 14.5365 23.1676 SMD 274600 -11.117 -13.9817 4.11044 0 0 -513.603 PRESSURE: 274600 -11470.7 -97.8586 207.709 -97.8586 -11495.5 126.481 215.472 145.562 -13022.2 GPRESSURE: 274600 935.802 -9.04384 335.586 -169.133 874.398 39.7598 170.931 123.292 -717.032 PRESSAVG: 274600 607.31 -136.785 248.155 -136.785 490.154 46.3754 257.894 56.5578 -1160.45 GPRESSAVG: 274600 607.107 -129.749 249.548 -126.626 480.109 41.1731 256.413 69.4327 -1162.16 ENERGY: 274600 6323.6677 12154.1950 5062.5585 230.4703 -113431.8802 1202.3134 3.1926 0.0000 35207.5491 -53247.9337 308.4666 -88455.4828 -53064.2873 308.9388 -11996.1479 364.3895 454055.9034 -20.9960 -24.9815 SMD 274700 -11.293 -13.5543 4.19568 0 0 -543.561 PRESSURE: 274700 -12013.9 -345.053 542.378 -345.053 -12295 -424.896 550.639 -406.849 -13394.3 GPRESSURE: 274700 407.647 -184.35 464.403 -412.27 249.848 -290.522 596.398 -148.243 -1045.65 PRESSAVG: 274700 664.373 -158.447 247.175 -158.447 491.715 -12.1008 254.07 5.59477 -1103.38 GPRESSAVG: 274700 652.64 -159.502 246.057 -158.387 489.334 -15.382 237.417 -1.9431 -1100.58 ENERGY: 274700 6310.4701 12256.3960 5065.0592 237.0280 -113292.5190 1102.8272 5.3035 0.0000 35056.0595 -53259.3755 307.1394 -88315.4351 -53076.4496 308.6813 -12567.7303 -129.3841 455216.7288 17.5679 13.7982 SMD 274800 -11.5405 -13.8464 4.24576 0 0 -561.307 PRESSURE: 274800 -11412.6 -29.9987 568.229 -29.9987 -11475.3 -172.651 574.307 -165.804 -12863.1 GPRESSURE: 274800 786.205 -138.823 343.211 -33.7284 501.813 -365.016 360.374 -60.6334 -1033.1 PRESSAVG: 274800 654.965 -184.586 255.474 -184.586 414.421 15.2133 261.67 29.5793 -1121.25 GPRESSAVG: 274800 653.855 -188.233 241.872 -183.04 416.773 13.2658 273.044 22.7732 -1126.05 ENERGY: 274800 6375.1845 12161.2096 5041.6310 248.6210 -113347.5189 1169.8082 3.5045 0.0000 35148.0245 -53199.5355 307.9451 -88347.5600 -53018.0677 308.5816 -11916.9721 84.9738 455414.1806 -17.2871 -18.4745 SMD 274900 -11.4403 -14.0925 3.93157 0 0 -452.505 PRESSURE: 274900 -11964.8 -118.177 375.578 -118.177 -11260.9 61.6483 378.651 64.2881 -12816.8 GPRESSURE: 274900 521.004 -181.891 138.584 -137.581 892.849 -174.54 346.088 -133.333 -814.25 PRESSAVG: 274900 545.818 -162.584 296.101 -162.584 484.775 6.84744 302.706 12.6969 -1061.66 GPRESSAVG: 274900 544.85 -159.95 306.201 -155.082 490.186 6.69016 297.863 16.4464 -1063.9 ENERGY: 274900 6498.2592 12185.5987 5004.7259 247.7253 -113353.4599 1074.2183 2.5138 0.0000 35175.0165 -53165.4022 308.1816 -88340.4187 -52982.9920 308.5935 -12014.1607 199.8677 455667.3740 -10.3569 -9.6196 SMD 275000 -11.8641 -13.7025 4.01464 0 0 -481.712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 275000 -11717.9 -421.912 491.978 -421.912 -12024.9 234.192 506.665 230.278 -13838 GPRESSURE: 275000 479.464 -153.027 259.055 -266.325 390.328 228.588 281.761 63.6821 -1664.08 PRESSAVG: 275000 647.557 -117.971 144.874 -117.971 546.48 47.7464 155.894 46.8662 -1063.37 GPRESSAVG: 275000 655.19 -113.728 148.612 -121.707 541.454 54.135 170.202 36.0377 -1060.97 TIMING: 275000 CPU: 6269.85, 0.0228555/step Wall: 6269.85, 0.0228555/step, 36.3466 hours remaining, 175.964844 MB of memory 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 6349.7516 12189.7553 5028.5462 257.8676 -113410.7756 1083.4616 3.0803 0.0000 35131.0296 -53367.2834 307.7962 -88498.3129 -53173.1545 308.3779 -12526.9237 -264.7615 454515.0763 43.5543 45.2249 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 -11.9853 -13.4313 4.08637 0 0 -506.977 PRESSURE: 275100 -11600.5 -33.1808 189.425 -33.1808 -12272.9 -89.7453 200.168 -104.014 -12677.6 GPRESSURE: 275100 631.412 13.6336 69.6971 -46.4689 329.912 -80.3062 66.0998 -79.1235 -757.254 PRESSAVG: 275100 604.532 -101.762 185.203 -101.762 614.298 -62.4569 199.726 -72.321 -1203.09 GPRESSAVG: 275100 596.794 -111.151 180.274 -108.452 616.768 -63.5422 191.503 -56.6765 -1198.53 ENERGY: 275100 6496.5779 11905.0372 5029.4450 239.9340 -113671.8502 1393.8581 2.4653 0.0000 35277.9553 -53326.5773 309.0835 -88604.5326 -53145.0111 309.2942 -12183.6884 68.0233 454580.9115 5.2482 5.0106 SMD 275200 -11.6621 -13.8895 4.05922 0 0 -497.894 PRESSURE: 275200 -11716.8 272.165 23.9097 272.165 -12265.1 75.4522 33.6137 70.0467 -13034.2 GPRESSURE: 275200 384.234 174.662 29.6991 48.3359 193.945 -80.0789 75.5224 52.0432 -1252.31 PRESSAVG: 275200 621.921 14.3164 73.2003 14.3164 501.177 1.49482 83.8545 -10.7519 -1115.12 GPRESSAVG: 275200 619.311 13.8077 82.4001 18.3206 502.105 6.5473 87.3471 -10.031 -1117.76 ENERGY: 275200 6380.2205 12273.8587 5018.5621 256.1978 -113233.1569 963.2295 1.8543 0.0000 35022.7948 -53316.4392 306.8479 -88339.2340 -53133.9172 308.3278 -12338.6665 -224.7109 455520.6284 2.6584 1.2172 SMD 275300 -11.0029 -14.0209 3.90267 0 0 -443.856 PRESSURE: 275300 -11662.8 -229.683 197.833 -229.683 -11876.6 -147.693 196.912 -170.048 -13690 GPRESSURE: 275300 347.855 -239.514 171.272 -53.7298 457.125 -166.805 169.206 -43.4639 -1325.25 PRESSAVG: 275300 600.923 -118.11 183.404 -118.11 649.532 52.1815 191.174 38.7461 -1207.31 GPRESSAVG: 275300 606.213 -107.702 188.315 -115.164 646.332 47.7865 182.176 39.0215 -1203.97 ENERGY: 275300 6442.3988 12113.1853 5027.1746 247.0496 -113500.1211 1057.7397 3.9564 0.0000 35201.4163 -53407.2005 308.4129 -88608.6168 -53230.3341 308.4528 -12409.7810 -173.4224 454237.7527 14.3811 16.1911 SMD 275400 -10.9299 -13.8818 3.92715 0 0 -452.708 PRESSURE: 275400 -11267.2 -642.547 63.4468 -642.547 -11572.5 157.084 61.9867 138.953 -13001.6 GPRESSURE: 275400 775.759 -534.017 35.955 -462.959 843.392 -53.8124 325.983 -19.1151 -645.349 PRESSAVG: 275400 632.488 -163.882 114.572 -163.882 664.8 -24.4597 111.874 -44.7617 -1261.12 GPRESSAVG: 275400 628.475 -164.204 98.8919 -165.645 661.223 -31.2652 122.393 -43.394 -1256.23 ENERGY: 275400 6399.4492 12218.5461 5029.7131 252.0470 -113544.1715 1189.9557 4.1872 0.0000 35026.0287 -53424.2444 306.8763 -88450.2731 -53237.5043 307.8560 -11947.0828 324.6007 454291.8031 12.0562 11.1560 SMD 275500 -10.955 -13.9405 4.15694 0 0 -532.884 PRESSURE: 275500 -11744.2 -110.302 -371.76 -110.302 -11899.6 -250.058 -373.067 -268.469 -13209.3 GPRESSURE: 275500 284.89 77.4974 -197.214 -143.443 420.831 -108.959 -161.783 -58.6454 -1059.29 PRESSAVG: 275500 536.029 -77.0064 153.302 -77.0064 565.192 86.5664 152.875 68.5849 -1029.04 GPRESSAVG: 275500 540.179 -85.6752 150.648 -78.7468 564.344 95.807 155.609 75.2937 -1031.39 ENERGY: 275500 6404.8157 12174.1668 5034.5205 252.3440 -113273.3540 1055.5064 3.9998 0.0000 34907.0825 -53440.9182 305.8341 -88348.0007 -53257.2092 307.2237 -12284.3884 -117.8558 455182.7176 24.0596 24.3772 SMD 275600 -11.142 -13.8661 4.09712 0 0 -512.449 PRESSURE: 275600 -12045.7 91.7309 -264.282 91.7309 -11589.7 -58.4497 -262.896 -79.6008 -13777.2 GPRESSURE: 275600 197.643 27.7371 -59.0528 211.184 695.944 121.054 -99.0218 -40.4255 -1445.42 PRESSAVG: 275600 581.761 -92.7576 78.8818 -92.7576 526.821 -20.8274 77.4015 -39.4579 -1139.28 GPRESSAVG: 275600 583.297 -87.8642 81.7061 -97.6588 528.389 -22.0757 79.2495 -35.5497 -1144.47 ENERGY: 275600 6379.9905 12098.2495 5073.9036 260.4803 -113394.7510 1063.3790 4.4050 0.0000 35215.0049 -53299.3382 308.5320 -88514.3430 -53111.6108 307.8352 -12470.8675 -183.9446 454833.2952 -10.2334 -10.9281 SMD 275700 -11.1165 -13.861 4.115 0 0 -519.008 PRESSURE: 275700 -11482.9 -180.673 123.904 -180.673 -11757.6 103.965 139.001 81.3184 -13523.7 GPRESSURE: 275700 683.284 -233.937 257.265 -202.88 207.013 8.32519 45.7553 54.4718 -1507.26 PRESSAVG: 275700 561.127 -18.4383 -11.7927 -18.4383 612.898 -30.3699 -3.79911 -50.7347 -1131.19 GPRESSAVG: 275700 552.254 -23.4687 -4.59031 -24.1826 619.879 -26.915 -7.30885 -76.0351 -1130.72 ENERGY: 275700 6318.6605 12221.1158 5060.5029 266.5095 -113033.2281 840.4399 5.1857 0.0000 35079.9129 -53240.9009 307.3484 -88320.8138 -53053.1056 308.4999 -12254.7252 -205.6534 456083.0218 14.2778 13.8059 SMD 275800 -11.1861 -13.6275 4.14888 0 0 -531.127 PRESSURE: 275800 -12230.5 122.276 266.3 122.276 -11423.5 -144.506 278.202 -163.745 -13915.2 GPRESSURE: 275800 90.6205 -62.0553 383.776 -80.9093 373.394 -105.764 328.996 52.1605 -2057.74 PRESSAVG: 275800 598.916 -119.554 185.63 -119.554 687.434 4.69556 199.199 -18.8157 -1304.57 GPRESSAVG: 275800 606.082 -121.593 168.432 -105.671 683.914 -0.885255 205.552 -2.28057 -1308.5 ENERGY: 275800 6388.1611 12236.9325 5059.3524 243.1426 -113373.3843 1009.8146 3.4049 0.0000 35203.2574 -53229.3188 308.4290 -88432.5762 -53045.3468 308.9470 -12523.0345 -531.2433 455165.7349 -6.0743 -6.1665 SMD 275900 -11.2643 -13.8295 4.11672 0 0 -520.299 PRESSURE: 275900 -11598.9 149.32 742.868 149.32 -11077.1 271.708 753.775 257.678 -13195.6 GPRESSURE: 275900 786.68 -13.7373 417.308 137.337 960.196 209.152 430.218 60.9523 -851.788 PRESSAVG: 275900 505.364 17.9875 170.689 17.9875 656.969 23.0398 181.815 7.08321 -1155.32 GPRESSAVG: 275900 508.494 27.0223 181.354 17.7584 649.177 23.4935 170.409 -5.0596 -1141.79 ENERGY: 275900 6350.7128 12119.8235 5138.4646 245.7390 -113134.2191 1000.0594 4.2314 0.0000 35080.0772 -53195.1113 307.3498 -88275.1885 -53010.6933 308.1841 -11957.1832 298.3628 454996.5174 2.3393 5.2945 SMD 276000 -11.8423 -14.1603 4.15463 0 0 -533.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 276000 -11679.1 260.503 578.078 260.503 -11282 88.1572 590.603 79.4633 -13346.9 GPRESSURE: 276000 619.482 30.5013 247.342 8.77685 945.128 8.35826 263.582 -96.4019 -882.847 PRESSAVG: 276000 474.062 -69.9055 181.588 -69.9055 660.821 -22.3232 194.579 -30.1273 -1156.02 GPRESSAVG: 276000 466.929 -82.4486 186.663 -69.2108 672.203 -19.4957 203.273 -28.3771 -1160.44 TIMING: 276000 CPU: 6292.61, 0.0227593/step Wall: 6292.61, 0.0227593/step, 36.1873 hours remaining, 175.964844 MB of memory 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 6404.3075 12057.2637 5070.2500 232.1631 -113248.3871 1274.6736 2.5018 0.0000 35056.5836 -53150.6438 307.1440 -88207.2275 -52969.1308 307.2699 -12102.6697 227.2545 454627.5050 -7.0445 -7.1024 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 -11.74 -14.1049 4.04956 0 0 -497.666 PRESSURE: 276100 -12061.1 610.717 304.114 610.717 -11190.7 -204.305 310.877 -210.989 -13160.4 GPRESSURE: 276100 204.478 207.293 63.7673 401.149 796.823 -182.316 138.726 -153.558 -1016.82 PRESSAVG: 276100 416.661 7.98402 185.439 7.98402 661.619 -85.8447 198.274 -94.3158 -1106.86 GPRESSAVG: 276100 417.479 17.1307 193.126 2.3505 653.208 -79.9638 185.051 -83.3013 -1110.96 ENERGY: 276100 6380.4006 12198.2197 4998.8048 260.6546 -113081.5526 962.9609 2.3229 0.0000 35120.6790 -53157.5102 307.7055 -88278.1892 -52975.2835 308.4652 -12137.3933 -5.1735 455109.9953 -9.5274 -13.4236 SMD 276200 -11.448 -14.1366 4.19817 0 0 -549.64 PRESSURE: 276200 -12000.6 407.531 114.656 407.531 -11325.3 -17.2662 120.586 -33.2477 -13576.4 GPRESSURE: 276200 491.488 238.094 190.904 73.0783 830.513 29.876 -83.7513 -88.1979 -1413.1 PRESSAVG: 276200 452.264 93.3683 253.415 93.3683 815.058 -32.3919 258.424 -41.9093 -1154.17 GPRESSAVG: 276200 452.278 90.905 238.746 98.4646 824 -34.1825 269.82 -44.5804 -1159.22 ENERGY: 276200 6434.4910 12048.4196 5022.0537 240.1056 -113541.5374 1228.9796 1.8406 0.0000 35323.7651 -53241.8821 309.4849 -88565.6472 -53052.6641 308.7138 -12300.7406 -30.3653 453903.3767 37.7185 39.0205 LDB: ============= START OF LOAD BALANCING ============== 6305.81 LDB: ============== END OF LOAD BALANCING =============== 6305.81 SMD 276300 -11.6598 -14.2046 4.23766 0 0 -563.703 PRESSURE: 276300 -11408.4 -263.228 266.523 -263.228 -11606 -19.4274 262.924 -27.6988 -13671.5 GPRESSURE: 276300 854.863 -255.083 255.46 -173.591 579.79 148.033 256.621 42.2386 -1298.14 PRESSAVG: 276300 532.755 -17.2855 209.434 -17.2855 677.84 -9.50039 208.874 -20.7751 -1207.42 GPRESSAVG: 276300 532.512 -10.3088 215.91 -22.0985 684.327 -13.4523 205.099 -23.3836 -1210.44 ENERGY: 276300 6372.3968 12159.1673 5009.4621 239.0273 -113591.4045 1121.4374 2.3205 0.0000 35319.5126 -53368.0805 309.4476 -88687.5931 -53184.0730 308.2525 -12228.6379 45.5032 453968.1451 1.0594 2.1321 LDB: ============= START OF LOAD BALANCING ============== 6308.07 LDB: TIME 6308.07 LOAD: AVG 1.5611 MAX 1.61907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28328 LDB: TIME 6308.07 LOAD: AVG 1.5611 MAX 1.61907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28328 LDB: ============== END OF LOAD BALANCING =============== 6308.07 SMD 276400 -11.6099 -14.0756 3.98597 0 0 -476.615 PRESSURE: 276400 -11995.6 -315.135 256.37 -315.135 -11718 -287.747 254.266 -290.833 -13726.4 GPRESSURE: 276400 454.225 -262.726 268.681 -368.699 613.831 -173.709 191.07 -155.302 -1404.13 PRESSAVG: 276400 443.382 -114.77 292.529 -114.77 586.408 -0.639717 288.898 -6.7653 -1110.02 GPRESSAVG: 276400 447.198 -123.121 291.108 -111.862 585.174 -1.69769 282.852 -5.16195 -1110.16 ENERGY: 276400 6469.8185 12113.6123 5066.9790 254.8929 -113227.8405 908.1898 2.4697 0.0000 35078.2671 -53333.6112 307.3340 -88411.8783 -53148.9383 308.1504 -12479.9966 -112.0260 454676.7349 -26.7427 -25.9306 SMD 276500 -11.2589 -13.9655 3.94425 0 0 -462.469 PRESSURE: 276500 -11494.7 -317.008 -170.042 -317.008 -11799.9 -24.3103 -169.427 -29.2353 -13506 GPRESSURE: 276500 565.319 -13.5009 -56.2822 -128.992 347.689 -21.8825 3.94769 115.828 -1469.25 PRESSAVG: 276500 491.815 -105.495 254.414 -105.495 638.966 -5.84603 251.664 -11.2291 -1163.96 GPRESSAVG: 276500 483.655 -99.4124 245.974 -104.147 634.403 -7.94935 257.113 -2.86419 -1164.98 ENERGY: 276500 6373.5467 12139.9729 5088.3664 246.0682 -113522.7293 1246.0978 2.2040 0.0000 35132.0542 -53294.4189 307.8052 -88426.4732 -53103.6990 308.2606 -12266.8743 -185.4141 454550.7109 -11.0590 -15.6422 SMD 276600 -11.8172 -13.6822 4.11749 0 0 -522.998 PRESSURE: 276600 -12355.5 -448.643 315.383 -448.643 -11151.5 27.9734 317.449 18.5042 -13266.7 GPRESSURE: 276600 -64.4783 -244.558 169.145 -281.422 509.259 -33.8972 214.501 -147.524 -1403.73 PRESSAVG: 276600 535.084 -15.6066 212.541 -15.6066 672.674 6.66717 211.221 -3.18671 -1104.8 GPRESSAVG: 276600 537.197 -27.5004 216.017 -20.243 667.618 11.4725 202.058 -12.3217 -1101.33 ENERGY: 276600 6450.4123 12250.9295 5032.5534 233.8018 -113590.1980 1200.7862 3.8075 0.0000 35105.8320 -53312.0753 307.5755 -88417.9073 -53122.5929 308.8292 -12257.9128 -319.6506 455245.6143 34.3194 34.4959 SMD 276700 -12.3036 -13.964 4.30229 0 0 -587.547 PRESSURE: 276700 -11688.7 -35.2946 246.328 -35.2946 -11009.4 -281.177 248.802 -275.285 -12879.6 GPRESSURE: 276700 289.442 176.509 -22.1148 29.4642 836.481 -257.181 -181.568 -463.494 -854.221 PRESSAVG: 276700 328.894 -14.7043 142.454 -14.7043 764.477 12.1286 146.557 6.84457 -1141.51 GPRESSAVG: 276700 334.529 -17.0363 141.478 -10.3231 753.901 4.02685 158.031 10.102 -1132.32 ENERGY: 276700 6350.6349 12187.2020 5004.9183 242.5111 -113802.8014 1443.6995 3.5101 0.0000 35189.5191 -53380.8064 308.3087 -88570.3255 -53191.6343 308.1519 -11859.2145 90.5672 455814.3928 -16.0449 -14.6287 SMD 276800 -12.1105 -13.949 4.37548 0 0 -613.32 PRESSURE: 276800 -11879.7 99.4915 395.324 99.4915 -11543.4 332.547 407.992 335.324 -13481.1 GPRESSURE: 276800 336.408 -52.2541 261.882 -51.3445 564.671 208.219 264.295 122.112 -1491.29 PRESSAVG: 276800 466.915 1.03608 213.93 1.03608 606.364 20.2201 224.776 26.8262 -1070.71 GPRESSAVG: 276800 475.241 2.4841 220.422 -0.5664 619.662 23.6223 223.523 32.5404 -1077.72 ENERGY: 276800 6416.5898 12225.9475 5008.8445 239.4425 -113702.9734 1265.6285 1.5937 0.0000 35194.6622 -53350.2647 308.3537 -88544.9269 -53162.6180 308.6037 -12301.4028 -196.7369 455362.8782 0.8560 5.7279 SMD 276900 -11.669 -13.8862 4.20466 0 0 -554.326 PRESSURE: 276900 -11511.3 183.898 39.4408 183.898 -11896 43.2008 47.9047 41.1447 -13274.9 GPRESSURE: 276900 751.97 10.8385 206.02 -20.0394 663.42 56.9526 168.576 -36.6962 -1118.13 PRESSAVG: 276900 506.11 -46.1753 200.514 -46.1753 509.708 91.8015 212.338 94.5232 -1039.18 GPRESSAVG: 276900 502.418 -39.5152 202.005 -50.0719 516.818 91.0376 204.95 92.8059 -1038.57 ENERGY: 276900 6456.2770 12221.5038 4996.5101 223.8809 -113813.2371 1388.6297 1.5187 0.0000 35157.8358 -53367.0810 308.0311 -88524.9168 -53186.9536 308.0150 -12227.3997 99.0854 455301.9996 -7.7883 -6.4460 SMD 277000 -11.7444 -14.0846 3.95893 0 0 -469.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 277000 -12026.1 79.0791 166.703 79.0791 -11878.1 -162.542 173.289 -157.517 -13190.2 GPRESSURE: 277000 509.139 -7.79405 0.389931 -33.7443 685.205 -123.626 100.429 -166.324 -796.106 PRESSAVG: 277000 518.172 -58.9612 77.721 -58.9612 551.945 -12.6929 84.6521 -10.3571 -1050.37 GPRESSAVG: 277000 509.085 -59.1968 66.506 -62.5504 547.283 -5.84678 90.0195 -14.0238 -1039.82 TIMING: 277000 CPU: 6315.36, 0.0227506/step Wall: 6315.36, 0.0227506/step, 36.1672 hours remaining, 175.964844 MB of memory 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 6436.9436 12204.4546 5006.6630 253.1167 -113720.2370 1398.7888 2.0667 0.0000 35113.1815 -53305.0220 307.6399 -88418.2035 -53120.0836 308.8834 -12364.7821 132.7460 455179.6246 6.5827 5.5156 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 -12.1403 -13.8746 4.38683 0 0 -618.303 PRESSURE: 277100 -12190.2 -290.464 204.466 -290.464 -11872.8 35.1064 211.397 31.2047 -13522.1 GPRESSURE: 277100 243.792 -43.8591 274.949 -73.6978 466.829 -70.065 221.595 86.1874 -1176.84 PRESSAVG: 277100 430.261 -130.605 157.244 -130.605 627.853 83.4124 164.212 85.5654 -1063.77 GPRESSAVG: 277100 434.987 -126.007 173.319 -115.562 622.549 85.3256 159.897 88.1658 -1072.89 ENERGY: 277100 6378.7326 12239.6201 5021.7648 255.2539 -113549.6380 1236.1577 2.0017 0.0000 35077.7603 -53338.3468 307.3295 -88416.1070 -53151.8092 308.0221 -12528.3606 -155.4066 455678.8443 -1.8865 -5.1195 SMD 277200 -11.7306 -14.1472 4.11744 0 0 -525.067 PRESSURE: 277200 -11859.1 -334.572 537.118 -334.572 -11530.2 40.0124 538.543 30.531 -13093.5 GPRESSURE: 277200 529.668 -10.408 519.952 -235.772 749.388 -44.9977 474.418 -31.7255 -871.038 PRESSAVG: 277200 538.163 -95.7511 301.12 -95.7511 712.667 29.8747 304.768 20.1056 -1119.82 GPRESSAVG: 277200 539.694 -92.9142 292.605 -107.433 707.396 13.9333 307.014 22.8648 -1118.96 ENERGY: 277200 6355.7593 12241.8012 5048.3099 257.9861 -113489.8960 1200.9491 2.5147 0.0000 35059.2731 -53323.3026 307.1675 -88382.5757 -53133.8820 308.2556 -12160.9630 136.0058 455443.3874 43.6684 42.7086 SMD 277300 -12.0425 -14.2835 3.75273 0 0 -398.715 PRESSURE: 277300 -12307.4 -90.2994 299.601 -90.2994 -11537.8 240.013 305.959 227.796 -13557.1 GPRESSURE: 277300 -53.4099 42.8797 263.648 45.4304 743.152 112.535 235.532 65.4427 -1433.02 PRESSAVG: 277300 478.269 -88.9606 229.079 -88.9606 620.348 143.072 232.898 130.797 -1147.56 GPRESSAVG: 277300 469.956 -91.6651 232.144 -89.3584 625.729 151.633 230.532 123.856 -1145.53 ENERGY: 277300 6451.7170 12157.0623 5047.0174 251.7225 -113531.4943 1255.8512 0.8851 0.0000 35121.1612 -53246.0775 307.7098 -88367.2387 -53067.4365 308.3608 -12467.4345 -247.7591 456181.0689 -16.3148 -16.6166 SMD 277400 -12.1106 -14.5779 3.74368 0 0 -395.92 PRESSURE: 277400 -11282 -175.735 327.651 -175.735 -11513.6 7.82911 337.899 2.34125 -13085.8 GPRESSURE: 277400 874.649 45.3962 180.227 39.5917 559.209 43.7246 257.481 -34.4019 -990.683 PRESSAVG: 277400 545.261 -67.7354 140.839 -67.7354 573.678 -57.6894 149.18 -68.6838 -1173.37 GPRESSAVG: 277400 548.087 -61.9578 147.632 -70.7622 569.451 -55.0417 154.031 -64.1998 -1176.28 ENERGY: 277400 6366.6219 12213.9610 5002.5020 234.7486 -113620.3427 1470.4909 1.0822 0.0000 35181.0088 -53149.9273 308.2341 -88330.9361 -52964.2378 308.3934 -11960.4743 147.7250 456677.4176 -18.1422 -19.5800 SMD 277500 -12.2097 -14.7485 4.05955 0 0 -505.998 PRESSURE: 277500 -11432.8 83.1104 350.092 83.1104 -11639.5 72.8599 370.834 74.7759 -13163.9 GPRESSURE: 277500 893.729 130.677 302.012 -10.1098 730.22 57.9244 283.228 54.6693 -767.283 PRESSAVG: 277500 563.108 -110.046 117.451 -110.046 576.422 -63.2415 133.389 -63.1076 -1098.77 GPRESSAVG: 277500 568.246 -118.191 114.072 -99.6976 581.431 -64.4889 132.015 -68.5519 -1102.39 ENERGY: 277500 6289.7900 12316.8934 5040.8938 251.7402 -113367.8852 1304.2628 2.3192 0.0000 35016.2737 -53145.7121 306.7908 -88161.9859 -52959.4122 308.5062 -12078.7195 285.5551 455809.3182 13.5866 15.7620 SMD 277600 -11.6399 -14.8299 4.17334 0 0 -545.877 PRESSURE: 277600 -12575.9 -12.5383 -42.6435 -12.5383 -11750.6 -235.957 -28.698 -232.216 -14110.2 GPRESSURE: 277600 193.757 -64.5351 -26.7806 86.9317 590.424 -181.859 -22.2854 -75.6145 -1519.65 PRESSAVG: 277600 478.844 -42.5323 139.521 -42.5323 670.634 -60.8919 158.631 -59.7468 -1168.86 GPRESSAVG: 277600 476.899 -40.752 138.616 -36.1589 669.787 -51.447 156.177 -54.1633 -1166.15 ENERGY: 277600 6367.8959 12041.2835 5033.7600 245.7483 -113513.8282 1448.0029 2.1287 0.0000 35169.0019 -53206.0071 308.1289 -88375.0090 -53017.0109 308.5866 -12812.2574 -245.1548 454692.0354 -6.4624 -6.4894 SMD 277700 -11.4259 -14.4512 4.29401 0 0 -588.144 PRESSURE: 277700 -11586.1 -121.142 86.9026 -121.142 -10648.3 -439.295 86.5079 -438.068 -12700 GPRESSURE: 277700 822.563 -167.48 91.9624 -184.653 1099.13 -230.229 166.843 -347.87 -749.527 PRESSAVG: 277700 384.605 -80.4544 149.33 -80.4544 684.644 -188.505 153.921 -185.134 -1024.95 GPRESSAVG: 277700 389.711 -79.1555 151.087 -89.9471 685.575 -197.3 151.291 -177.883 -1028.16 ENERGY: 277700 6336.5179 12216.6661 5004.1482 242.1564 -113228.2100 1310.5871 2.9012 0.0000 34856.9884 -53258.2449 305.3953 -88115.2333 -53078.0596 307.9443 -11644.7877 390.7215 455136.3668 14.7650 15.7076 SMD 277800 -11.468 -13.9651 4.38294 0 0 -619.384 PRESSURE: 277800 -12294.8 111.037 588.778 111.037 -11175.8 -215.673 582.622 -217.729 -13362.7 GPRESSURE: 277800 171.079 62.0672 430.366 128.844 666.481 12.2358 418.454 -118.191 -1434.47 PRESSAVG: 277800 375.218 -61.0488 289.744 -61.0488 675.748 -60.4701 287.806 -58.7508 -1047.32 GPRESSAVG: 277800 371.97 -61.0669 285.01 -65.3351 679.796 -63.8518 297.344 -72.503 -1046.42 ENERGY: 277800 6320.3920 12385.2347 4993.0681 227.7354 -113697.4720 1387.1813 3.5325 0.0000 35154.6460 -53225.6820 308.0031 -88380.3280 -53039.6745 307.6274 -12277.7741 -198.9687 455661.4999 1.2152 1.7817 SMD 277900 -11.1125 -14.3917 4.53993 0 0 -674.268 PRESSURE: 277900 -12528 -72.4272 -63.2237 -72.4272 -12067.4 -105.558 -69.1009 -101.499 -13712.6 GPRESSURE: 277900 -33.3768 -55.7195 -101.074 -128.039 93.4123 81.6721 27.9046 -5.25757 -1665.9 PRESSAVG: 277900 395.37 -115.063 113.715 -115.063 788.196 -72.1084 105.69 -72.296 -1050.93 GPRESSAVG: 277900 391.668 -124.57 114.181 -100.828 786.822 -67.1441 111.366 -71.2265 -1048.66 ENERGY: 277900 6371.2851 12411.0496 4970.0470 248.7224 -113200.6702 868.9886 1.4926 0.0000 35140.7029 -53188.3820 307.8810 -88329.0849 -53004.2530 309.4575 -12769.3364 -535.2870 456678.7236 44.2116 43.2755 SMD 278000 -11.3543 -14.5178 4.07567 0 0 -513.334 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 278000 -11771.4 -54.0136 338.699 -54.0136 -11293.2 109.68 335.703 110.385 -13122.2 GPRESSURE: 278000 787.527 -55.904 331.719 40.6347 997.659 196.003 264.817 98.6029 -1093.92 PRESSAVG: 278000 377.314 -102.615 149.825 -102.615 657.695 -22.9403 145.715 -20.2793 -989.241 GPRESSAVG: 278000 369.02 -96.5974 143.852 -104.669 657.603 -23.8542 134.719 -16.2618 -995.101 TIMING: 278000 CPU: 6338.21, 0.022849/step Wall: 6338.21, 0.022849/step, 36.3172 hours remaining, 175.964844 MB of memory 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 6419.7263 12235.3302 5047.0815 245.8904 -113232.1746 1010.7892 1.9035 0.0000 35128.1859 -53143.2675 307.7713 -88271.4534 -52960.4998 308.3571 -12062.3063 230.4217 456031.5366 15.2559 10.5072 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 -11.4688 -14.1812 3.59016 0 0 -345.019 PRESSURE: 278100 -11379 -186.331 390.672 -186.331 -11060.6 -165.79 386.264 -164.488 -12663.9 GPRESSURE: 278100 786.157 -89.6752 150.191 -23.3846 935.423 -105.797 341.694 -140.581 -737.557 PRESSAVG: 278100 405.028 -109.21 144.18 -109.21 553.233 -69.3392 141.969 -65.8348 -1086.59 GPRESSAVG: 278100 406.613 -104.273 142.1 -110.365 556.522 -71.5245 146.758 -65.4105 -1083.13 ENERGY: 278100 6335.3175 12329.4337 5081.7660 239.3996 -113554.1925 1214.2869 1.8763 0.0000 35167.4068 -53184.7058 308.1149 -88352.1126 -52998.7618 308.2776 -11701.1768 328.0077 455012.3214 -42.7762 -39.9981 SMD 278200 -11.3081 -14.3979 3.75796 0 0 -403.658 PRESSURE: 278200 -11869.6 183.101 10.123 183.101 -11620.3 -354.464 10.8412 -353.437 -12758.1 GPRESSURE: 278200 465.26 -98.2661 139.574 90.6194 710.07 -471.575 143.033 -426.535 -835.313 PRESSAVG: 278200 400.349 -44.3849 134.052 -44.3849 633.184 -87.3014 130.113 -83.0525 -1064.55 GPRESSAVG: 278200 397.594 -36.3042 143.646 -62.4491 632.289 -92.2767 129.045 -79.9506 -1057.2 ENERGY: 278200 6303.3937 12136.5825 4997.5951 254.7892 -113289.8587 1083.6746 1.8372 0.0000 35259.2405 -53252.7459 308.9195 -88511.9864 -53062.5329 308.1469 -12082.6609 113.3391 454198.0019 -10.3390 -9.1059 SMD 278300 -10.9488 -14.1003 4.01314 0 0 -492.654 PRESSURE: 278300 -12135.1 -421.356 98.2348 -421.356 -11380.3 -228.181 107.087 -224.564 -13579.4 GPRESSURE: 278300 -92.6388 -292.53 71.625 -344.645 683.888 -358.69 -98.6028 -157.938 -1316.53 PRESSAVG: 278300 438.221 -19.2125 56.9238 -19.2125 688.967 -127.026 62.242 -124.764 -1065.43 GPRESSAVG: 278300 449.476 -35.8869 52.5987 -8.57125 685.257 -126.365 59.1839 -118.45 -1064.6 ENERGY: 278300 6308.7121 12183.5801 4981.0483 236.8176 -113206.3621 864.0285 2.3327 0.0000 35458.5720 -53171.2707 310.6660 -88629.8426 -52976.3944 309.1498 -12364.9341 -241.7616 455946.7871 20.5845 23.3766 SMD 278400 -10.9119 -13.9611 4.0436 0 0 -503.585 PRESSURE: 278400 -11657.8 36.3037 140.602 36.3037 -11559 8.74628 145.705 11.418 -12499.5 GPRESSURE: 278400 484.742 72.1624 230.82 65.7473 595.131 69.1752 124.402 89.0841 -636.197 PRESSAVG: 278400 394.655 17.6952 55.9564 17.6952 663.803 6.52611 64.5488 10.7513 -1113.26 GPRESSAVG: 278400 399.65 18.6663 58.1377 13.1716 674.473 11.9328 61.9278 -0.681924 -1124.24 ENERGY: 278400 6376.0141 12411.1851 5002.3569 255.4709 -113740.7751 1383.8471 2.6850 0.0000 35262.5116 -53046.7043 308.9482 -88309.2159 -52862.0225 308.4107 -11905.4354 147.8921 455437.5413 -18.2692 -16.7073 SMD 278500 -10.7935 -13.6511 4.24169 0 0 -572.747 PRESSURE: 278500 -12371 -58.286 -124.574 -58.286 -11145.2 -3.19453 -116.273 -2.40999 -13208.7 GPRESSURE: 278500 423.545 -69.0414 -208.049 -41.1515 757.081 -76.2318 -109.664 3.10408 -1145.35 PRESSAVG: 278500 336.318 -130.136 14.168 -130.136 737.591 -146.636 20.4869 -144.119 -1058.99 GPRESSAVG: 278500 330.832 -129.151 15.4804 -120.429 733.844 -140.852 23.0926 -146.178 -1048.69 ENERGY: 278500 6392.2625 12196.3594 5018.7875 252.3043 -113440.2655 1185.3319 1.9959 0.0000 35350.3234 -53042.9007 309.7175 -88393.2240 -52863.3360 310.1548 -12241.6301 11.7579 456869.4448 4.9744 5.3285 SMD 278600 -10.649 -13.8074 4.11162 0 0 -527.908 PRESSURE: 278600 -12551.6 -305.801 52.3349 -305.801 -11785.9 -65.9401 57.4844 -55.3498 -13671.9 GPRESSURE: 278600 174.199 -359.115 -77.906 -207.554 320.54 -62.2973 -232.235 198.81 -1529.31 PRESSAVG: 278600 437.287 -181.566 38.1202 -181.566 623.273 -68.8046 43.1569 -63.0363 -1055.65 GPRESSAVG: 278600 436.362 -176.786 39.4754 -183.105 615.956 -68.178 38.2417 -63.1541 -1052.46 ENERGY: 278600 6441.5543 12390.0220 5041.0665 253.6514 -113314.8023 1141.7316 1.6336 0.0000 34995.2073 -53049.9356 306.6062 -88045.1429 -52867.5337 308.9488 -12669.7754 -344.8571 456299.1846 1.6369 -0.0486 SMD 278700 -10.4862 -14.0779 4.13212 0 0 -535.378 PRESSURE: 278700 -11867.3 -390.814 209.923 -390.814 -12421.4 -195.545 214.717 -194.364 -13246.2 GPRESSURE: 278700 365.802 -22.5994 136.807 -217.83 186.529 -107.062 40.3806 -61.769 -1091.4 PRESSAVG: 278700 458.63 -136.258 11.9382 -136.258 657.442 5.83819 18.3737 12.283 -1006.01 GPRESSAVG: 278700 455.938 -128.525 9.90625 -138.056 660.019 0.72036 14.9719 18.7365 -1014.11 ENERGY: 278700 6371.1926 12334.7977 5059.7482 255.9100 -113414.3948 1100.2184 1.6732 0.0000 35293.4822 -52997.3725 309.2195 -88290.8548 -52810.1774 309.4625 -12511.6375 -179.6908 455771.7281 36.6887 33.9477 SMD 278800 -10.6377 -13.7096 3.83541 0 0 -432.648 PRESSURE: 278800 -11809.6 -140.534 -29.6169 -140.534 -11517 -88.8674 -23.8624 -89.9098 -13132.2 GPRESSURE: 278800 358.892 71.5176 186.385 140.024 877.753 -29.3298 143.198 -125.091 -753.931 PRESSAVG: 278800 473.139 -82.1554 51.4358 -82.1554 592.877 -103.433 57.3425 -103.114 -1104.12 GPRESSAVG: 278800 473.567 -82.3707 44.3736 -81.6383 589.795 -106.712 62.4584 -106.231 -1103.02 ENERGY: 278800 6377.0814 12259.5150 5017.5961 244.7472 -113380.3269 1180.4042 2.5102 0.0000 35335.8725 -52962.6001 309.5909 -88298.4726 -52773.8792 309.4013 -12152.9206 160.9046 454738.9233 -12.7014 -13.2202 SMD 278900 -10.1673 -13.5464 3.72705 0 0 -395.351 PRESSURE: 278900 -12204.1 -94.2078 -139.582 -94.2078 -11636.7 -143.506 -133.019 -133.807 -13258.9 GPRESSURE: 278900 313.069 -122.391 -76.4993 -69.137 493.79 -104.348 -81.253 -281.699 -1037.09 PRESSAVG: 278900 476.409 -155.96 135.425 -155.96 639.929 -86.3372 141.883 -84.8044 -1164.46 GPRESSAVG: 278900 474.216 -165.983 144.191 -151.745 648.762 -92.5345 139.49 -78.3535 -1157.71 ENERGY: 278900 6393.0651 12439.8850 5020.3339 254.8909 -113277.5593 1004.3374 1.8082 0.0000 35301.5148 -52861.7241 309.2899 -88163.2389 -52674.7920 309.7594 -12366.5537 -76.7426 455252.0934 -16.0401 -11.5774 SMD 279000 -9.88188 -13.8347 3.71478 0 0 -391.436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 279000 -12360.9 -379.74 405.154 -379.74 -11871.2 126.363 404.628 140.641 -13208.1 GPRESSURE: 279000 322.55 -323.052 319.031 -41.0432 333.775 42.7678 139.079 135.058 -950.728 PRESSAVG: 279000 504.531 -31.998 54.8865 -31.998 582.453 53.9403 57.0695 65.6204 -1123.69 GPRESSAVG: 279000 510.629 -37.2036 45.0884 -34.8141 572.302 55.6039 52.491 58.8958 -1126.04 TIMING: 279000 CPU: 6361.15, 0.0229402/step Wall: 6361.15, 0.0229402/step, 36.4558 hours remaining, 175.964844 MB of memory 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 6524.8680 12327.5458 5033.0770 241.5239 -112963.9544 867.5134 1.6961 0.0000 35183.0014 -52784.7288 308.2516 -87967.7302 -52604.0417 310.0385 -12480.0727 -98.1344 455097.3937 -12.2346 -14.3711 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 -9.83327 -13.7712 3.72884 0 0 -396.668 PRESSURE: 279100 -12125.6 22.1267 122.848 22.1267 -11664.7 -179.769 128.997 -174.878 -12787.2 GPRESSURE: 279100 351.731 -99.3264 110.957 -19.7846 497.245 30.2025 -51.9033 -87.8819 -882.709 PRESSAVG: 279100 512.943 -150.911 183.992 -150.911 636.931 31.0468 186.726 39.181 -1121.55 GPRESSAVG: 279100 508.075 -144.531 184.29 -159.357 652.324 44.1596 192.54 34.4216 -1123.47 ENERGY: 279100 6466.9944 12231.6751 5035.9694 252.0718 -113012.2126 1050.0031 1.8997 0.0000 35100.0531 -52873.5459 307.5248 -87973.5991 -52688.6183 309.8776 -12192.5098 -11.2445 455293.6330 9.4425 12.3108 SMD 279200 -10.1726 -13.5884 3.9223 0 0 -464.222 PRESSURE: 279200 -12202.6 -275.692 -159.187 -275.692 -11407.2 -239.88 -151.026 -243.224 -12983.8 GPRESSURE: 279200 256.017 -72.4034 -160.41 -129.243 795.433 -247.686 -87.5386 -141.784 -740.838 PRESSAVG: 279200 503.395 -17.5958 -10.1084 -17.5958 603.269 21.0267 -3.07346 22.7254 -1065.52 GPRESSAVG: 279200 506.532 -14.6228 -8.10793 -14.9906 589.109 20.0366 -1.65254 23.1417 -1061.46 ENERGY: 279200 6373.4501 12170.9152 5113.6649 249.0510 -113528.7562 1223.5954 2.1379 0.0000 35456.0459 -52939.8957 310.6438 -88395.9416 -52752.1438 309.7817 -12197.8468 103.5373 453332.6005 13.7147 11.3931 SMD 279300 -10.4728 -13.2236 4.22076 0 0 -568.257 PRESSURE: 279300 -11749.7 -245.946 -281.56 -245.946 -11318.8 -223.808 -270.322 -222.971 -13404.1 GPRESSURE: 279300 620.202 -349.333 -359.074 -253.328 835.498 -168.427 -259.103 -160.277 -1021.73 PRESSAVG: 279300 440.778 -60.499 70.4933 -60.499 688.697 -123.454 79.4505 -125.491 -1046.91 GPRESSAVG: 279300 434.714 -62.5808 73.8522 -48.6235 694.807 -125.227 72.2723 -114.725 -1047.87 ENERGY: 279300 6467.9730 12289.5945 5031.5088 243.8084 -113527.3597 1159.6622 2.1848 0.0000 35405.0562 -52927.5718 310.1971 -88332.6280 -52745.4223 309.8982 -12157.5440 144.6558 453934.6892 27.5230 27.2168 SMD 279400 -10.5798 -13.8885 4.19209 0 0 -558.643 PRESSURE: 279400 -12000.5 -115.521 337.465 -115.521 -11781.4 -617.248 350.777 -613.219 -13309.3 GPRESSURE: 279400 373.021 -69.9681 250.183 -14.5217 333.674 -434.605 349.272 -280.433 -1056.87 PRESSAVG: 279400 383.929 -139.355 166.989 -139.355 636.41 -1.64625 180.068 0.600419 -1118 GPRESSAVG: 279400 386.452 -142.896 165.197 -144.76 644.017 -6.28103 183.694 1.0778 -1117.3 ENERGY: 279400 6486.4120 12329.0822 5018.4652 251.1240 -113279.0115 1024.2337 2.9084 0.0000 35244.9585 -52921.8274 308.7944 -88166.7860 -52735.2398 310.1924 -12363.7380 -116.7237 453903.7802 -32.5538 -28.9449 SMD 279500 -11.0144 -14.6555 4.21867 0 0 -568.223 PRESSURE: 279500 -11272.3 -206.471 563.756 -206.471 -11834.6 155.74 575.805 157.785 -13315.1 GPRESSURE: 279500 992.067 -293.888 534.533 -67.6199 713.993 118.068 390.278 5.19865 -1085.48 PRESSAVG: 279500 522.472 -46.0339 118.106 -46.0339 583.656 -106.331 132.157 -103.601 -1133.56 GPRESSAVG: 279500 530.429 -50.5212 113.071 -38.7516 576.2 -101.039 142.655 -110.655 -1132.84 ENERGY: 279500 6478.7725 12286.9221 5034.5326 264.5952 -113637.4604 1385.7839 3.1467 0.0000 35232.3273 -52951.3801 308.6837 -88183.7074 -52759.8681 309.9418 -12140.6723 206.8600 453489.7432 -9.1444 -8.7360 SMD 279600 -11.6188 -14.7992 4.01836 0 0 -498.984 PRESSURE: 279600 -11809.6 -43.8962 -259.618 -43.8962 -12148.4 -204.371 -240.907 -194.711 -13735.4 GPRESSURE: 279600 584.788 62.6054 -267.851 -190.717 558.057 -44.1035 -47.0576 6.73281 -1324.33 PRESSAVG: 279600 654.391 -8.10581 30.6089 -8.10581 569.169 -14.9933 45.3261 -6.83632 -1203.28 GPRESSAVG: 279600 646.955 12.0296 36.9535 -26.8194 573.025 -20.0035 35.4392 -7.61997 -1202.3 ENERGY: 279600 6456.9696 12282.0329 5044.5037 237.0066 -113303.8189 1037.7228 5.3397 0.0000 35301.0778 -52939.1657 309.2861 -88240.2435 -52755.2393 309.8166 -12564.4349 -60.4946 454574.0599 6.7604 5.8919 SMD 279700 -11.2178 -14.8296 3.77997 0 0 -416.517 PRESSURE: 279700 -11955.7 77.0658 78.3335 77.0658 -11861.2 -64.075 97.9316 -57.0027 -13378.1 GPRESSURE: 279700 436.22 -105.995 -94.6721 2.81517 356.383 24.9526 102.408 67.9989 -1239.7 PRESSAVG: 279700 569.552 -135.282 -4.44971 -135.282 585.282 12.7458 12.3535 21.8199 -1125.13 GPRESSAVG: 279700 565.515 -151.486 -8.61137 -117.255 587.677 11.076 21.447 21.7904 -1122.79 ENERGY: 279700 6327.9470 12302.8339 5050.3541 239.6307 -113399.0848 1133.7459 6.3436 0.0000 35370.8502 -52967.3795 309.8974 -88338.2296 -52775.8837 309.6394 -12398.3450 -149.0328 454346.2045 9.8999 10.1346 SMD 279800 -11.5215 -14.4875 3.83539 0 0 -436.116 PRESSURE: 279800 -11753.6 264.494 -17.0386 264.494 -11472.2 33.5542 4.22161 36.4325 -12741.6 GPRESSURE: 279800 788.439 33.1861 11.4884 -14.0827 854.365 26.9654 61.1242 61.7708 -689.674 PRESSAVG: 279800 585.778 -89.7786 -36.6074 -89.7786 529.578 -43.8954 -14.3002 -38.0499 -1110.01 GPRESSAVG: 279800 596.821 -81.8521 -41.274 -102.2 520.816 -41.2489 -15.7642 -41.6152 -1120.48 ENERGY: 279800 6371.2897 12283.0304 4992.6555 234.3085 -113195.6140 1093.5934 5.0292 0.0000 35268.7751 -52946.9322 309.0031 -88215.7073 -52760.2448 309.6000 -11989.1381 317.7098 454503.4124 1.7815 -0.9482 SMD 279900 -11.543 -14.8089 4.01872 0 0 -500.152 PRESSURE: 279900 -11643.6 318.458 -183.828 318.458 -11691.4 0.666827 -172.015 2.95913 -13037.1 GPRESSURE: 279900 508.619 149.001 91.9548 128.623 826.156 0.580294 194.918 88.4369 -1018.89 PRESSAVG: 279900 605.565 -34.2556 41.9634 -34.2556 483.209 50.3941 59.8696 52.3659 -1124.42 GPRESSAVG: 279900 598.983 -35.7039 41.4391 -34.2087 485.821 48.4901 59.3479 54.8523 -1130.91 ENERGY: 279900 6442.6846 12290.8822 5004.2722 234.9950 -113367.9998 1108.9750 3.8103 0.0000 35348.9077 -52933.4729 309.7051 -88282.3806 -52749.5449 309.5379 -12124.0644 105.2962 454690.6239 -11.8836 -15.3699 SMDTITLE: TS CURRENT_POSITION FORCE SMD 280000 -11.3397 -14.8472 4.14027 0 0 -542.724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 280000 -12383.9 -44.3698 -87.7917 -44.3698 -12088.3 -177.597 -72.061 -172.265 -13992.7 GPRESSURE: 280000 -168.718 -78.4664 -71.7412 -10.7608 66.8164 -269.78 -8.91877 -163.596 -2152.52 PRESSAVG: 280000 498.563 0.0393508 132.322 0.0393508 593.828 -28.6556 147.951 -24.8365 -1127.67 GPRESSAVG: 280000 497.19 2.22354 145.55 5.81781 595.466 -33.5975 138.252 -17.2117 -1122.35 TIMING: 280000 CPU: 6384.08, 0.0229304/step Wall: 6384.08, 0.0229304/step, 36.4339 hours remaining, 175.964844 MB of memory 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 6389.7536 12459.0935 4994.5786 237.5597 -112934.9139 718.5939 3.7695 0.0000 35213.8183 -52917.7467 308.5216 -88131.5650 -52732.6926 309.0469 -12821.6039 -751.4725 454767.0436 -11.7610 -9.8977 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 -11.5925 -14.6157 4.21297 0 0 -568.327 PRESSURE: 280100 -11232.6 187.508 251.552 187.508 -11431.3 -142.625 268.482 -141.576 -13373.1 GPRESSURE: 280100 1226.38 225.479 175.918 61.417 871.837 -139.246 202.774 -141.011 -1117.97 PRESSAVG: 280100 642.201 -7.85012 92.181 -7.85012 672.267 -62.2554 109.736 -62.2822 -1335.28 GPRESSAVG: 280100 639.105 -4.12142 85.6664 0.519077 670.421 -65.9517 129.369 -60.7366 -1321.96 ENERGY: 280100 6455.1542 12386.1560 5019.4877 249.7164 -113399.8669 1113.8319 3.1004 0.0000 35235.3727 -52937.0476 308.7104 -88172.4203 -52753.7159 309.1376 -12012.3344 326.7465 453059.0192 -6.9387 -4.1462 SMD 280200 -11.5572 -14.8086 4.04365 0 0 -509.854 PRESSURE: 280200 -11350.9 120.808 282.15 120.808 -11715.6 -115.104 311.696 -118.743 -13050.6 GPRESSURE: 280200 790.264 80.694 163.83 248.437 637.051 23.3222 207.18 13.9515 -1288.66 PRESSAVG: 280200 715.862 3.54946 170.587 3.54946 601.247 -10.7469 194.76 -12.2308 -1386.86 GPRESSAVG: 280200 719.057 -11.8184 167.961 -6.53976 599.98 -1.67488 172.785 -17.0949 -1395.14 ENERGY: 280200 6410.0172 12262.4204 5054.3285 248.3200 -113500.5962 1216.9900 3.6331 0.0000 35444.8472 -52860.0399 310.5457 -88304.8871 -52669.8952 310.0188 -12039.0209 46.2176 453663.5974 -23.2497 -25.3672 LDB: ============= START OF LOAD BALANCING ============== 6397.38 LDB: ============== END OF LOAD BALANCING =============== 6397.38 SMD 280300 -11.4506 -14.7684 3.86603 0 0 -448.497 PRESSURE: 280300 -11597.2 -82.4529 -35.3007 -82.4529 -11602.9 -356.584 -11.1693 -360.136 -13476.6 GPRESSURE: 280300 623.592 -48.0147 90.5327 -189.666 748.071 -133.099 129.18 -102.304 -1645.94 PRESSAVG: 280300 652.368 -66.1947 138.307 -66.1947 621.95 -41.807 164.843 -45.9151 -1304.21 GPRESSAVG: 280300 646.955 -48.4141 144.152 -71.5976 626.662 -41.1778 175.486 -47.0406 -1305.91 ENERGY: 280300 6391.3838 12376.1755 4988.6717 247.2651 -113130.1513 922.6765 3.4609 0.0000 35345.9149 -52854.6031 309.6789 -88200.5180 -52664.9555 309.5742 -12225.5726 -91.4258 455470.0014 -9.9658 -10.7635 LDB: ============= START OF LOAD BALANCING ============== 6399.68 LDB: TIME 6399.68 LOAD: AVG 1.56286 MAX 1.60769 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28477 LDB: TIME 6399.68 LOAD: AVG 1.56286 MAX 1.60769 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28477 LDB: ============== END OF LOAD BALANCING =============== 6399.69 SMD 280400 -11.6463 -14.5584 3.97998 0 0 -488.43 PRESSURE: 280400 -11443.8 283.011 273.098 283.011 -11649.9 -369.803 285.112 -367.381 -12963.3 GPRESSURE: 280400 616.662 49.2573 210.917 125.086 732.255 -180.808 250.705 -51.3246 -1002.64 PRESSAVG: 280400 654.733 2.47694 202.883 2.47694 589.96 -144.01 219.288 -143.413 -1167.59 GPRESSAVG: 280400 657.057 -4.37343 202.213 4.73675 592.626 -143.702 215.922 -138.858 -1165.43 ENERGY: 280400 6366.1563 12210.9611 5005.2806 242.9542 -113303.6568 992.6708 2.2099 0.0000 35646.1990 -52837.2249 312.3098 -88483.4238 -52644.7890 309.7017 -12019.0030 115.4263 454266.2641 25.6996 28.0842 SMD 280500 -11.759 -15.0451 3.96226 0 0 -482.624 PRESSURE: 280500 -11555.6 203.638 -61.2127 203.638 -11552.2 -166.717 -58.604 -159.975 -13590.8 GPRESSURE: 280500 459.364 114.974 20.9325 80.3542 719.453 -191.096 -14.3172 38.8732 -1442.28 PRESSAVG: 280500 615.608 22.9643 156.172 22.9643 630.625 -113.428 162.378 -111.456 -1238.58 GPRESSAVG: 280500 617.261 20.7109 161.628 21.8044 627.031 -111.976 155.248 -112.565 -1245.53 ENERGY: 280500 6349.0896 12382.4619 5050.2204 250.0928 -113248.6789 1061.7506 2.7792 0.0000 35269.6489 -52882.6355 309.0107 -88152.2844 -52699.7212 310.6362 -12232.8478 -87.8224 454698.6127 2.5501 -0.4117 SMD 280600 -11.4704 -14.8902 3.89384 0 0 -459.201 PRESSURE: 280600 -12092.6 -252.81 334.249 -252.81 -11639.1 -130.18 331.721 -124.099 -14327.9 GPRESSURE: 280600 97.2194 -301.021 443.853 -185.328 509.715 -172.515 231.024 -160.147 -1798.04 PRESSAVG: 280600 676.08 -211.976 151.651 -211.976 700.807 -37.6539 150.744 -32.2476 -1422.52 GPRESSAVG: 280600 683.557 -202.364 139.782 -205.39 693.661 -35.4338 158.498 -37.2071 -1418.89 ENERGY: 280600 6416.3137 12313.1136 5056.9760 250.8281 -113540.0870 1136.2841 3.1231 0.0000 35466.6881 -52896.7603 310.7371 -88363.4484 -52710.4377 310.0109 -12686.5093 -397.0348 454784.9832 -15.2106 -13.8906 SMD 280700 -10.9286 -14.3877 3.75112 0 0 -409.969 PRESSURE: 280700 -11778.6 -152.234 236.185 -152.234 -11765.6 18.0578 228.35 24.3986 -13913.2 GPRESSURE: 280700 629.611 -46.7569 177.898 113.325 384.19 -101.556 100.793 139.91 -1508.21 PRESSAVG: 280700 525.451 -132.189 163.188 -132.189 786.975 -56.4862 158.789 -51.0046 -1255.73 GPRESSAVG: 280700 520.26 -135.313 158.25 -129.409 794.002 -67.7743 155.199 -45.6702 -1252.49 ENERGY: 280700 6400.2235 12343.0847 5055.5828 257.6240 -113598.6716 1169.5542 3.0364 0.0000 35470.7020 -52898.8640 310.7722 -88369.5660 -52709.5752 310.7994 -12485.8258 -164.8042 454704.4605 18.8990 20.5901 SMD 280800 -10.8584 -13.7609 4.03345 0 0 -508.394 PRESSURE: 280800 -12439.1 -17.762 -318.534 -17.762 -11476.3 -235.574 -323.195 -225.459 -13652.2 GPRESSURE: 280800 336.792 6.70428 48.1708 18.1769 540.975 -285.858 -264.118 -246.36 -1350.29 PRESSAVG: 280800 468.529 7.30139 -16.2574 7.30139 731.421 -4.25658 -22.1144 4.8305 -1082.43 GPRESSAVG: 280800 470.429 -4.34291 5.95991 1.539 734.168 9.59613 -22.8592 4.24801 -1083.81 ENERGY: 280800 6410.4308 12358.8835 5071.2634 249.2841 -113549.1149 1436.8876 3.6225 0.0000 35216.8050 -52801.9381 308.5477 -88018.7431 -52615.6972 311.1423 -12522.5106 -157.5084 455010.9932 39.1734 40.2615 SMD 280900 -10.7859 -14.5238 4.22924 0 0 -576.76 PRESSURE: 280900 -12108.7 11.8739 2.56106 11.8739 -11268.4 236.735 11.3179 240.169 -13513.1 GPRESSURE: 280900 713.257 -65.3665 -138.15 -134.746 911.751 220.964 -17.3628 112.092 -930.957 PRESSAVG: 280900 435.84 -48.5877 -19.9133 -48.5877 630.867 -4.00992 -16.7017 1.84413 -1153.88 GPRESSAVG: 280900 427.043 -53.8244 -31.1998 -50.0382 635.183 -16.1153 -25.2354 6.01355 -1146.54 ENERGY: 280900 6392.1114 12310.9118 5031.7412 257.9169 -113324.3191 1212.2383 3.4277 0.0000 35280.5363 -52835.4354 309.1061 -88115.9717 -52649.7120 310.8621 -12296.7401 231.3503 455111.6744 -29.0586 -28.1041 SMD 281000 -11.1424 -14.7552 4.08849 0 0 -528.21 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 281000 -12039.6 123.476 -98.2096 123.476 -11913.5 28.0299 -87.6697 32.744 -13572.5 GPRESSURE: 281000 288.496 -103.556 -63.7036 132.096 342.044 42.5569 66.4088 97.2937 -1316.54 PRESSAVG: 281000 534.009 -11.5846 -66.571 -11.5846 756.527 -90.743 -57.1674 -87.4167 -1198.16 GPRESSAVG: 281000 529.268 -2.52359 -67.7212 -9.24184 752.812 -83.7361 -40.8701 -98.8083 -1206.04 TIMING: 281000 CPU: 6406.99, 0.0229076/step Wall: 6406.99, 0.0229076/step, 36.3913 hours remaining, 175.964844 MB of memory 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 6493.6248 12259.6667 5035.6398 255.5234 -113415.9115 1206.0589 2.3462 0.0000 35291.8511 -52871.2006 309.2052 -88163.0517 -52689.5952 309.8974 -12508.5208 -228.6658 455528.3533 30.7927 25.3477 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 -11.2471 -14.7875 3.9234 0 0 -471.205 PRESSURE: 281100 -11376.8 42.1923 -12.5305 42.1923 -11731 -6.98803 2.20833 3.31247 -13382.6 GPRESSURE: 281100 683.671 -34.0493 133.435 -114.432 623.936 200.612 25.4627 -41.0587 -992.192 PRESSAVG: 281100 590.543 39.2752 79.9486 39.2752 602.429 43.4711 93.6386 50.9067 -1215.31 GPRESSAVG: 281100 584.857 33.2388 82.3896 33.4105 602.155 43.6769 91.9384 51.7822 -1218.07 ENERGY: 281100 6388.4944 12384.0315 5019.2222 249.2250 -113342.4257 1070.3042 2.2539 0.0000 35356.1056 -52872.7889 309.7682 -88228.8944 -52688.0966 310.0156 -12163.4932 105.1381 455012.5451 -7.4457 -10.3533 SMD 281200 -10.7091 -14.1324 3.70321 0 0 -395.059 PRESSURE: 281200 -11662.8 0.655025 -200.576 0.655025 -11723.5 346.345 -193.02 341.987 -12890 GPRESSURE: 281200 553.072 -2.03336 -23.3123 -88.3336 748.656 192.143 -10.0569 52.1679 -944.239 PRESSAVG: 281200 507.746 -9.08985 110.609 -9.08985 653.373 61.9661 121.319 63.3242 -1126.05 GPRESSAVG: 281200 520.263 -9.49176 111.246 -6.39664 646.513 67.4026 116.733 64.4223 -1129.62 ENERGY: 281200 6447.3408 12238.7991 5049.7019 264.0069 -113619.4345 1331.5181 2.0245 0.0000 35442.1066 -52843.9366 310.5217 -88286.0432 -52660.9935 310.1937 -12092.1058 119.1627 454999.7970 11.6895 12.3868 SMD 281300 -10.3321 -13.9063 3.80064 0 0 -429.256 PRESSURE: 281300 -12174.4 -346.584 108.993 -346.584 -11715.4 -79.5793 119.665 -91.5966 -13471.9 GPRESSURE: 281300 16.3103 -75.4989 137.884 -52.1312 472.043 -123.749 223.41 -110.744 -1411.95 PRESSAVG: 281300 492.214 -36.9619 139.003 -36.9619 514.965 14.0661 148.936 7.05065 -1072.22 GPRESSAVG: 281300 496.188 -27.1048 134.639 -33.1546 514.372 11.0368 150.517 5.33085 -1071.05 ENERGY: 281300 6386.1339 12237.9535 4998.1486 241.2556 -113474.2845 1244.4447 2.6194 0.0000 35506.9737 -52856.7550 311.0900 -88363.7287 -52668.5437 310.6448 -12453.9041 -307.8663 455743.8983 -21.6806 -20.1633 SMD 281400 -10.4708 -13.9308 3.85295 0 0 -447.775 PRESSURE: 281400 -11519.4 -450.83 321.709 -450.83 -11232.4 164.421 329.813 157.522 -13017.4 GPRESSURE: 281400 831.291 -30.1794 436.29 -101.058 1020.85 -60.4457 267.741 44.4104 -869.996 PRESSAVG: 281400 551.255 16.4901 71.8097 16.4901 686.115 -47.9762 82.2609 -53.3344 -1220.31 GPRESSAVG: 281400 549.306 13.7801 68.015 18.4609 691.031 -64.6897 77.942 -56.9101 -1212.46 ENERGY: 281400 6476.0794 12227.7185 5020.0447 231.1237 -113515.0081 1332.7796 2.1492 0.0000 35431.6484 -52793.4646 310.4301 -88225.1130 -52613.5403 310.6655 -11923.0811 327.3823 454793.8711 5.6882 9.2919 SMD 281500 -10.7262 -13.625 4.25711 0 0 -588.525 PRESSURE: 281500 -11887 -96.0502 -190.943 -96.0502 -11634.2 -159.521 -185.529 -170.954 -13313.4 GPRESSURE: 281500 422.642 -65.5281 95.4526 57.0117 517.532 -98.5547 -203.355 -95.5787 -977.382 PRESSAVG: 281500 546.715 54.1537 29.2682 54.1537 579.146 -2.06789 36.031 -13.0744 -1038.07 GPRESSAVG: 281500 550.858 59.4683 36.9374 46.5895 577.47 9.01254 49.9742 -4.82636 -1031.56 ENERGY: 281500 6405.5225 12330.2326 5017.4440 243.5940 -113484.3267 1118.6263 3.3302 0.0000 35502.1077 -52863.4696 311.0474 -88365.5772 -52671.3261 311.1059 -12278.1771 -12.4024 455199.6758 29.2628 32.2571 SMD 281600 -11.2655 -13.8885 4.17616 0 0 -560.75 PRESSURE: 281600 -11631.4 419.413 44.1217 419.413 -11867.4 -277.799 45.7986 -286.489 -13171.8 GPRESSURE: 281600 585.479 239.2 99.5546 246.987 603.268 -128.116 14.5704 135.778 -1003.49 PRESSAVG: 281600 575.029 30.6275 47.1174 30.6275 524.967 -26.9761 49.44 -34.0698 -1141.26 GPRESSAVG: 281600 566.514 18.9428 37.6334 18.2136 532.843 -21.1781 47.1958 -31.7477 -1145.39 ENERGY: 281600 6399.6835 12322.0792 5019.0900 246.6714 -113521.6927 1406.7307 3.2219 0.0000 35194.3427 -52929.8732 308.3509 -88124.2159 -52748.1726 309.7256 -12223.5136 61.7507 454784.7165 -13.7543 -15.3456 SMD 281700 -11.0649 -14.1989 4.0336 0 0 -511.575 PRESSURE: 281700 -11792.2 245.567 35.6676 245.567 -11646.6 -341.369 40.2863 -350.646 -12825.9 GPRESSURE: 281700 532.991 105.218 -5.31368 212.047 555.561 -105.18 79.6386 -44.4075 -828.19 PRESSAVG: 281700 558.813 33.6785 21.4334 33.6785 598.361 -101.782 24.309 -109.42 -1101.51 GPRESSAVG: 281700 556.582 32.0308 30.7269 53.7918 589.035 -109.164 12.6285 -110.169 -1102.87 ENERGY: 281700 6397.3031 12373.8686 5006.5865 243.9524 -113521.8490 1261.1459 1.9853 0.0000 35403.6019 -52833.4053 310.1843 -88237.0073 -52648.1546 310.0328 -12088.2445 86.7874 455359.9617 18.5560 14.2477 SMD 281800 -10.7938 -14.1377 3.89004 0 0 -462.048 PRESSURE: 281800 -11532.7 108.156 114.543 108.156 -12376 -129.313 126.825 -144.833 -13040.2 GPRESSURE: 281800 620.327 180.333 139.499 -59.3602 138.882 -16.4421 74.1541 52.5663 -1043.86 PRESSAVG: 281800 557.86 -17.1389 92.1245 -17.1389 525.514 -36.6838 100.394 -53.0877 -1015.42 GPRESSAVG: 281800 563.263 -4.42583 85.3424 -24.9111 525.055 -40.4686 107.199 -45.2281 -1020.01 ENERGY: 281800 6386.0106 12314.5463 5075.4450 244.1573 -113042.1380 1075.0163 2.7421 0.0000 35118.5040 -52825.7165 307.6865 -87944.2205 -52644.3956 309.6629 -12316.2850 -94.8827 456596.4648 22.6518 22.7703 SMD 281900 -10.8079 -14.077 3.95721 0 0 -485.731 PRESSURE: 281900 -11490.1 109.744 288.233 109.744 -11668.1 -274.279 298.014 -294.111 -13368.4 GPRESSURE: 281900 435.463 -19.5887 214.082 -232.635 544.081 -204.343 42.2297 -146.564 -1152.65 PRESSAVG: 281900 613.407 33.0799 200.739 33.0799 492.019 -41.1102 212.452 -54.7074 -1097.72 GPRESSAVG: 281900 610.169 33.4911 194.614 21.5763 490.399 -35.6459 217.969 -60.7244 -1100.19 ENERGY: 281900 6469.6301 12306.8601 5021.8496 251.1813 -113454.7355 1284.0880 2.8417 0.0000 35322.8311 -52795.4537 309.4767 -88118.2848 -52615.2538 309.5437 -12175.5286 -57.7017 455167.8587 2.5682 0.1268 SMD 282000 -11.0762 -13.9226 4.37977 0 0 -632.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 282000 -11138.7 -177.255 489.493 -177.255 -11730.4 -401.256 508.438 -409.367 -13119.5 GPRESSURE: 282000 777.154 -54.0831 495.939 0.274509 533.754 -364.845 356.926 -513.311 -1019.57 PRESSAVG: 282000 667.348 40.277 159.004 40.277 516.979 -52.8474 174.225 -63.5371 -1114.7 GPRESSAVG: 282000 666.495 26.0496 166 59.7733 526.044 -56.2505 170.299 -70.6472 -1113.65 TIMING: 282000 CPU: 6429.8, 0.0228127/step Wall: 6429.8, 0.0228127/step, 36.2342 hours remaining, 175.964844 MB of memory 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 6445.7574 12405.3520 5009.0869 245.5488 -113576.5996 1338.3298 2.2896 0.0000 35258.5448 -52871.6902 308.9134 -88130.2350 -52686.8120 310.4108 -11996.2025 97.1110 455620.6340 23.2084 26.2973 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 -11.2511 -14.0135 3.92825 0 0 -476.364 PRESSURE: 282100 -11332.6 -124.012 356.01 -124.012 -11833.5 -68.8192 377.081 -70.6169 -13129.5 GPRESSURE: 282100 812.136 28.2565 102.507 45.33 499.807 -9.55129 356.804 -33.7807 -1185.89 PRESSAVG: 282100 631.5 40.2684 229.505 40.2684 542.439 -11.0127 248.348 -15.091 -1220.16 GPRESSAVG: 282100 632.46 41.3978 231.4 44.8685 544.295 -8.0572 245.066 -11.7582 -1219.66 ENERGY: 282100 6451.4696 12318.5995 4967.7112 250.9439 -113642.4968 1298.7562 2.3968 0.0000 35400.6220 -52951.9975 310.1582 -88352.6195 -52767.2027 309.5562 -12098.5211 42.0188 455181.5390 -15.4084 -14.3018 SMD 282200 -11.262 -14.2368 4.33324 0 0 -617.406 PRESSURE: 282200 -11977.8 -70.6141 293.494 -70.6141 -12216.3 67.7205 314.551 61.3201 -13936 GPRESSURE: 282200 332.832 45.9759 -81.5589 -212.517 111.337 208.296 18.3005 50.9032 -1699.77 PRESSAVG: 282200 519.342 73.8334 107.404 73.8334 728.081 -9.89358 126.62 -15.6545 -1240.38 GPRESSAVG: 282200 525.054 74.2761 103.449 65.1328 723.2 -14.5038 132.297 -8.44971 -1236.05 ENERGY: 282200 6491.0840 12301.4507 4962.6174 234.7370 -113514.0780 1179.5652 3.4820 0.0000 35399.1255 -52942.0164 310.1451 -88341.1418 -52752.2882 310.2850 -12710.0466 -418.5347 455928.6717 2.3483 4.0692 SMD 282300 -11.3198 -14.5701 3.74024 0 0 -411.747 PRESSURE: 282300 -11824.6 91.5074 634.326 91.5074 -11199.5 159.462 654.473 155.179 -13186.2 GPRESSURE: 282300 749.089 89.0572 530.474 118.152 1038.19 68.4711 363.461 79.8421 -1062.11 PRESSAVG: 282300 611.828 -18.4093 141.372 -18.4093 630.463 -17.016 160.736 -20.3308 -1281.04 GPRESSAVG: 282300 608.77 -9.64515 144.324 -22.5423 628.787 -8.65993 152.676 -24.8242 -1284.65 ENERGY: 282300 6461.6347 12393.3819 5028.4645 232.9953 -113624.0930 1393.4181 5.1738 0.0000 35285.2288 -52823.7959 309.1472 -88109.0247 -52641.1820 309.9728 -12070.1183 241.7215 455623.7833 -12.9166 -15.6990 SMD 282400 -11.2562 -14.8888 3.94083 0 0 -481.778 PRESSURE: 282400 -11988 13.3117 148.426 13.3117 -11796.6 40.1974 166.015 35.8964 -13967.6 GPRESSURE: 282400 72.3053 -107.284 32.756 12.4755 297.226 87.2248 80.4935 -165.454 -1955.59 PRESSAVG: 282400 698.578 53.328 148.059 53.328 558.296 -20.332 165.678 -24.1126 -1178.24 GPRESSAVG: 282400 697.514 44.4282 141.567 57.3256 549.573 -23.5975 170.603 -20.34 -1181.51 ENERGY: 282400 6411.7802 12303.7747 5026.7602 224.7779 -113118.8052 922.3302 4.3058 0.0000 35350.0293 -52875.0469 309.7150 -88225.0762 -52686.6951 309.6121 -12584.0793 -528.6877 456819.4280 26.2103 21.8591 SMD 282500 -11.641 -14.5517 4.0224 0 0 -510.462 PRESSURE: 282500 -11425.4 163.907 197.558 163.907 -11339.5 16.789 208.517 19.7529 -13188.6 GPRESSURE: 282500 657.135 139.636 229.096 76.5872 618.336 -119.954 295.723 37.3328 -1043.42 PRESSAVG: 282500 617.813 -37.1317 137.598 -37.1317 600.192 43.0206 150.056 39.0374 -1252.94 GPRESSAVG: 282500 617.658 -36.5526 144.067 -48.7438 606.587 48.3892 155.689 30.665 -1251.31 ENERGY: 282500 6409.9371 12262.6383 5006.6067 249.1216 -113475.3790 1176.4230 4.1979 0.0000 35473.4180 -52893.0364 310.7960 -88366.4544 -52701.4592 310.1592 -11984.5132 77.3494 456084.6095 -11.6444 -9.0207 SMD 282600 -11.8557 -14.7978 4.13694 0 0 -550.6 PRESSURE: 282600 -11048.5 20.646 248.058 20.646 -11310.2 -76.8079 257.359 -65.1206 -13659.2 GPRESSURE: 282600 683.03 -29.497 256.45 -52.436 632.655 -288.475 115.552 79.7147 -1332.52 PRESSAVG: 282600 614.027 125.028 230.909 125.028 661.939 -51.5597 238.488 -47.061 -1354.94 GPRESSAVG: 282600 613.207 118.632 221.096 143.155 661.682 -55.3181 241.307 -40.4826 -1346.96 ENERGY: 282600 6397.6502 12328.4796 5018.2092 231.4803 -113231.3709 1015.4415 3.0162 0.0000 35352.3768 -52884.7170 309.7355 -88237.0938 -52703.3450 310.7193 -12005.9777 -5.6118 455147.2797 -26.3250 -24.0229 SMD 282700 -11.4667 -14.1258 4.22419 0 0 -581.258 PRESSURE: 282700 -11404.8 296.673 176.172 296.673 -11745.7 -176.703 189.869 -176.005 -13196.3 GPRESSURE: 282700 786.898 282.07 152.35 52.6492 799.936 -207.011 204.523 -72.5405 -795.023 PRESSAVG: 282700 550.1 107.141 213.182 107.141 598.183 -50.9089 223.191 -42.4823 -1168.44 GPRESSAVG: 282700 545.096 118.302 223.328 101.92 607.228 -47.5793 203.72 -33.8104 -1170.36 ENERGY: 282700 6493.5741 12353.2501 5050.1069 245.9920 -113774.1724 1403.2506 2.8314 0.0000 35393.1628 -52832.0045 310.0929 -88225.1672 -52649.9605 310.8943 -12115.5926 263.9371 454144.9937 -6.7185 -6.0131 SMD 282800 -11.1882 -13.9793 4.05843 0 0 -524.022 PRESSURE: 282800 -11608.4 279.674 108.275 279.674 -11534.1 -118.966 117.622 -122.306 -13688.1 GPRESSURE: 282800 742.799 123.665 -62.4836 321.274 681.02 -48.1717 267.736 166.091 -1308.25 PRESSAVG: 282800 562.191 139.732 159.763 139.732 663.201 -25.4354 172.691 -26.3111 -1212.25 GPRESSAVG: 282800 574.37 130.093 162.343 142.721 655.41 -30.5794 186.633 -43.1604 -1200.96 ENERGY: 282800 6515.2031 12296.5144 5060.9577 250.8993 -113376.8337 1164.2992 2.2428 0.0000 35258.0210 -52828.6961 308.9089 -88086.7172 -52642.0997 310.8714 -12276.8925 38.5222 454915.8694 4.3798 9.6065 SMD 282900 -11.7779 -13.6089 4.08255 0 0 -532.748 PRESSURE: 282900 -11677.1 -137.241 132.762 -137.241 -11388.2 -136.324 144.129 -134.637 -13811 GPRESSURE: 282900 313.12 4.3994 68.1388 169.91 456.564 61.5982 77.8197 337.131 -1582.16 PRESSAVG: 282900 563.708 -52.896 122.399 -52.896 705.463 -53.419 131.451 -57.8812 -1263.06 GPRESSAVG: 282900 557.403 -43.7063 116.998 -67.5646 703.078 -52.5911 138.861 -51.7009 -1269.49 ENERGY: 282900 6453.7702 12324.4571 4992.0797 257.6096 -113060.7284 959.0596 2.2356 0.0000 35145.9173 -52925.5994 307.9267 -88071.5167 -52736.7388 309.7321 -12292.1048 -270.8254 455174.6488 2.0364 -3.0035 SMD 283000 -11.4006 -13.9529 4.21912 0 0 -580.537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 283000 -11676.9 -129.809 359.07 -129.809 -11438.6 -188.017 372.249 -175.852 -13435.5 GPRESSURE: 283000 428.494 -192.488 346.381 100.113 765.366 -66.7124 158.916 -23.4756 -945.773 PRESSAVG: 283000 515.133 -58.4198 154.08 -58.4198 657.931 -25.2912 167.245 -17.8959 -1245.43 GPRESSAVG: 283000 518.657 -56.0612 152.672 -49.2217 653.587 -34.0599 153.141 -17.5731 -1243.59 TIMING: 283000 CPU: 6452.8, 0.0229911/step Wall: 6452.8, 0.0229911/step, 36.5112 hours remaining, 175.964844 MB of memory 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 6437.8263 12330.0491 4916.2084 254.2816 -113465.2103 1164.9898 1.5327 0.0000 35431.9382 -52928.3842 310.4326 -88360.3224 -52735.1264 309.8471 -12183.6674 82.6958 455120.5272 -24.1208 -23.7837 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 -11.2936 -14.0712 4.10373 0 0 -540.8 PRESSURE: 283100 -11337.3 -142.879 445.512 -142.879 -11258.1 -166.494 460.985 -155.027 -13543.2 GPRESSURE: 283100 607.757 -252.329 349.75 -257.684 808.948 -0.468714 276.176 -355.192 -1285.61 PRESSAVG: 283100 552.443 -57.5993 263.747 -57.5993 591.714 -120.596 276.708 -105.071 -1088.71 GPRESSAVG: 283100 548.768 -60.2837 256.955 -60.8352 597.458 -116.937 286.534 -110.048 -1097.63 ENERGY: 283100 6420.8870 12379.0688 4966.3902 240.1133 -113377.0790 1205.5493 1.4353 0.0000 35383.1636 -52780.4715 310.0053 -88163.6352 -52590.4138 309.7472 -12046.2081 43.6982 455225.6385 18.4812 16.1977 SMD 283200 -10.9802 -14.273 4.00592 0 0 -507.17 PRESSURE: 283200 -11729.2 46.2939 564.732 46.2939 -11557.6 -651.007 577.666 -645.869 -12934.9 GPRESSURE: 283200 438.86 -7.98737 500.038 -10.979 524.867 -483.888 483.602 -368.503 -959.279 PRESSAVG: 283200 477.657 -56.0311 199.496 -56.0311 644.322 -141.65 213.183 -135.019 -1115.2 GPRESSAVG: 283200 476.5 -57.7843 205.301 -52.5018 648.969 -149.172 199.593 -132.815 -1115.2 ENERGY: 283200 6481.5962 12375.6543 4993.7353 252.1958 -113272.8579 1116.3444 1.6019 0.0000 35257.2018 -52794.5283 308.9017 -88051.7301 -52613.7833 310.9207 -12073.9088 1.4828 455069.4533 2.2582 3.4226 SMD 283300 -11.4761 -14.3205 4.05834 0 0 -525.726 PRESSURE: 283300 -12045.7 -339.127 265.019 -339.127 -11718.8 -482.928 279.079 -485.142 -13218.2 GPRESSURE: 283300 469.708 -320.99 251.705 -3.70926 557.34 -197.906 231.602 -107.924 -910.121 PRESSAVG: 283300 512.522 -134.603 79.8826 -134.603 472.45 -135.004 92.6351 -132.54 -969.727 GPRESSAVG: 283300 524.729 -139.156 81.0716 -129.663 477.949 -113.775 87.5302 -126.785 -975.68 ENERGY: 283300 6463.0368 12255.8292 5019.1008 253.0858 -113392.5800 1250.5908 1.8652 0.0000 35308.3336 -52840.7378 309.3497 -88149.0714 -52657.0344 310.3643 -12327.5978 38.9760 455606.8653 5.0815 8.9996 SMD 283400 -11.5465 -14.7026 4.06235 0 0 -527.469 PRESSURE: 283400 -12176.7 -101.679 -46.1638 -101.679 -11732 -79.9556 -30.6776 -80.649 -13673.8 GPRESSURE: 283400 -68.2282 -99.5061 39.3086 20.5399 681.581 -83.8088 172.334 -32.6681 -1233.02 PRESSAVG: 283400 515.358 -113.367 29.6922 -113.367 526.501 -23.1934 43.5801 -26.2268 -1056.03 GPRESSAVG: 283400 505.124 -100.434 31.1051 -119.993 518.432 -24.4951 50.2916 -35.8344 -1042.05 ENERGY: 283400 6367.1714 12408.8544 4979.7165 258.5067 -113532.7173 1148.0721 2.7424 0.0000 35486.8630 -52880.7906 310.9138 -88367.6537 -52690.1892 310.5507 -12527.5082 -206.5562 454463.7821 -4.7245 -6.1650 SMD 283500 -11.6991 -14.2409 4.08268 0 0 -534.879 PRESSURE: 283500 -11423.7 59.8988 59.5294 59.8988 -12058.5 -343.18 75.1611 -344.132 -13229.3 GPRESSURE: 283500 900.385 137.525 69.5835 59.6302 496.414 -122.951 192.092 1.74947 -935.11 PRESSAVG: 283500 609.402 -66.5373 36.5016 -66.5373 545.647 -237.857 51.0721 -239.213 -1122.24 GPRESSAVG: 283500 606.079 -79.3327 34.4859 -66.031 541.231 -241.143 54.8208 -233.341 -1121.98 ENERGY: 283500 6365.9740 12314.1795 4984.5523 255.9374 -113474.4268 1316.7801 3.9611 0.0000 35313.3325 -52919.7098 309.3935 -88233.0423 -52733.2888 310.1129 -12237.1516 153.8967 454813.9025 10.9367 8.4424 SMD 283600 -11.3839 -14.4442 4.13906 0 0 -554.812 PRESSURE: 283600 -12491.9 -189.397 188.163 -189.397 -11771.9 -207.923 202.793 -207.672 -13399.9 GPRESSURE: 283600 405.917 -174.538 246.771 -200.608 810.37 -99.0271 128.855 42.309 -1384.26 PRESSAVG: 283600 608.28 -50.4127 116.194 -50.4127 601.719 20.7935 129.789 20.7292 -1136.83 GPRESSAVG: 283600 618.128 -43.8446 118.942 -59.9391 607.457 16.5533 142.708 19.3385 -1147.12 ENERGY: 283600 6424.4462 12358.5667 4980.9252 253.2956 -113437.8365 1153.0800 3.2750 0.0000 35353.7156 -52910.5323 309.7473 -88264.2479 -52724.2792 310.2406 -12554.5481 -55.9922 455433.4536 24.3898 26.1538 SMD 283700 -11.5312 -14.2765 4.01745 0 0 -512.911 PRESSURE: 283700 -11343.3 23.1517 70.599 23.1517 -11593.1 -114.672 85.1955 -116.183 -13258.6 GPRESSURE: 283700 780.61 -30.3087 -38.5866 -163.954 752.201 -78.443 188.968 -91.6363 -1028.45 PRESSAVG: 283700 473.786 -121.942 74.5383 -121.942 654.164 -75.8875 88.2467 -74.1353 -1100.98 GPRESSAVG: 283700 462.037 -128.328 72.6099 -110.383 653.477 -89.2614 77.6187 -63.6103 -1095.65 ENERGY: 283700 6318.0552 12347.5495 4948.7965 252.7848 -113357.9326 1226.4345 2.6575 0.0000 35284.4616 -52977.1930 309.1405 -88261.6546 -52789.8241 309.7877 -12065.0088 168.1208 455802.7673 8.9889 6.6201 SMD 283800 -11.7721 -14.0006 4.32988 0 0 -621.795 PRESSURE: 283800 -11456.9 -27.7125 -62.9563 -27.7125 -11646.6 -359.452 -44.3776 -359.955 -13333.8 GPRESSURE: 283800 604.187 72.8209 -136.074 -63.9343 177.321 -404.703 -140.955 -185.892 -1474.77 PRESSAVG: 283800 635.836 7.59136 120.343 7.59136 493.056 -61.3052 138.425 -62.8978 -1187.43 GPRESSAVG: 283800 636.199 4.21566 110.923 3.18441 485.936 -48.52 138.696 -76.9808 -1191.83 ENERGY: 283800 6506.9905 12285.3900 5025.4671 236.1519 -113378.2156 1297.4206 3.5416 0.0000 35094.7442 -52928.5097 307.4783 -88023.2539 -52741.9231 309.1361 -12145.7609 -231.0874 455748.2926 -19.5130 -23.2325 SMD 283900 -11.528 -14.2228 4.31784 0 0 -617.962 PRESSURE: 283900 -11256.9 -247.905 -226.96 -247.905 -11635.7 -469.636 -204.485 -466.62 -13374.6 GPRESSURE: 283900 696.25 -367.272 134.678 -335.642 357.996 -293.484 50.1691 -182.334 -1367.78 PRESSAVG: 283900 620.825 -119.794 52.1075 -119.794 656.914 -110.499 73.6489 -112.931 -1223.38 GPRESSAVG: 283900 625.824 -126.807 64.0467 -113.824 661.059 -109.569 81.9581 -105.539 -1222.35 ENERGY: 283900 6472.0675 12195.1158 5030.7198 249.5706 -113436.4044 1298.6527 3.3657 0.0000 35175.0180 -53011.8943 308.1816 -88186.9123 -52823.0568 308.8036 -12089.0761 -104.5121 456535.3399 18.1193 21.5093 SMD 284000 -11.1171 -14.7262 4.06624 0 0 -530.903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 284000 -11365.8 -39.9341 -434.474 -39.9341 -11965.8 -702.792 -418.605 -701.074 -13054.7 GPRESSURE: 284000 570.404 -119.419 -61.9368 -145.505 342.675 -473.004 -188.574 -410.427 -1210.91 PRESSAVG: 284000 620.251 -174.427 80.4635 -174.427 588.249 -139.74 98.2019 -135.916 -1220.54 GPRESSAVG: 284000 621.801 -161.141 85.9057 -177.603 600.048 -139.392 101.172 -124.9 -1217.17 TIMING: 284000 CPU: 6475.77, 0.0229776/step Wall: 6475.77, 0.0229776/step, 36.4833 hours remaining, 175.964844 MB of memory 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 6368.3927 12250.0035 5017.2791 244.3622 -113522.3405 1251.2736 2.5764 0.0000 35314.8279 -53073.6252 309.4066 -88388.4531 -52890.1572 309.1977 -12128.7292 -99.2765 455718.3821 -4.0146 1.5612 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 -11.2997 -14.6839 4.15545 0 0 -562.24 PRESSURE: 284100 -11048.3 -194.348 -70.7819 -194.348 -11908.4 -413.517 -58.7278 -417.554 -12933.4 GPRESSURE: 284100 721.951 -60.6439 -108.572 -181.934 477.042 -141.506 -34.9498 -195 -947.127 PRESSAVG: 284100 639.361 -183.407 35.3891 -183.407 495.831 -101.9 47.1228 -102.22 -1136.75 GPRESSAVG: 284100 640.379 -182.9 29.3869 -183.558 489.79 -97.9895 34.3076 -119.651 -1140.95 ENERGY: 284100 6368.9000 12173.8690 4963.9904 244.1229 -113266.3084 1018.8770 2.4366 0.0000 35472.4580 -53021.6545 310.7876 -88494.1125 -52836.1559 309.1292 -11963.3587 83.9554 456901.2061 -0.5207 -3.5943 SMD 284200 -11.028 -14.6222 3.88759 0 0 -469.537 PRESSURE: 284200 -12063.4 -360.956 -196.528 -360.956 -11659.4 -394.038 -181.468 -414.118 -12931.7 GPRESSURE: 284200 452.206 -116.119 153.685 -313.027 825.902 -160.027 10.8545 -254.823 -809.415 PRESSAVG: 284200 500.24 -206.812 178.287 -206.812 596.949 -89.7999 192.091 -101.878 -1041.91 GPRESSAVG: 284200 503.696 -208.58 180.133 -209.426 595.226 -89.5642 189.486 -101.422 -1037.38 ENERGY: 284200 6482.2701 12090.3535 5069.6684 247.7984 -113637.2167 1339.6881 4.7033 0.0000 35395.6456 -53007.0893 310.1146 -88402.7349 -52827.1209 309.6752 -12218.1756 156.2311 456179.1263 18.4279 20.5140 LDB: ============= START OF LOAD BALANCING ============== 6489.03 LDB: ============== END OF LOAD BALANCING =============== 6489.03 SMD 284300 -11.3755 -14.7282 3.91834 0 0 -480.565 PRESSURE: 284300 -11514.1 -436.002 -57.6537 -436.002 -11167.8 -325.237 -42.3071 -342.969 -13377.8 GPRESSURE: 284300 1081.64 -70.3301 143.751 -92.9057 1176.69 -84.3686 98.02 -66.6294 -1043.17 PRESSAVG: 284300 538.505 -189.374 78.4834 -189.374 675.394 -148.024 92.4079 -164.839 -1149.29 GPRESSAVG: 284300 533.016 -187.996 75.3214 -183.113 674.317 -147.994 94.0721 -171.819 -1145.05 ENERGY: 284300 6376.5016 12225.9510 5045.6998 260.3882 -113792.4265 1621.3647 4.0966 0.0000 35330.6497 -52927.7749 309.5452 -88258.4246 -52745.5431 309.6826 -12019.8973 405.0559 456799.1581 21.5355 20.7600 LDB: ============= START OF LOAD BALANCING ============== 6491.34 LDB: TIME 6491.34 LOAD: AVG 1.54812 MAX 1.63059 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2685 LDB: TIME 6491.34 LOAD: AVG 1.54812 MAX 1.62532 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2685 LDB: ============== END OF LOAD BALANCING =============== 6491.35 SMD 284400 -11.6305 -14.722 3.89498 0 0 -472.798 PRESSURE: 284400 -11646.6 -555.558 647.529 -555.558 -11277.3 -90.3394 664.425 -104.367 -13044.5 GPRESSURE: 284400 398.731 -245.933 516.846 -252.093 569.284 63.5461 373.914 137.559 -1113.97 PRESSAVG: 284400 521.924 -152.568 191.98 -152.568 763.947 -71.0586 209.031 -86.4781 -1186.27 GPRESSAVG: 284400 509.638 -149.193 190.443 -152.228 757.842 -76.9114 208.485 -62.7057 -1194.38 ENERGY: 284400 6428.4515 12355.0942 4971.1538 234.7294 -113238.7253 1187.8063 3.2225 0.0000 35235.1683 -52823.0992 308.7086 -88058.2675 -52630.2887 309.4210 -11989.4828 -48.6516 457443.9395 33.2013 24.3673 SMD 284500 -11.3498 -14.4961 3.91092 0 0 -478.683 PRESSURE: 284500 -12144.9 -574.247 321.155 -574.247 -11340.9 195.431 339.528 177.283 -13351.6 GPRESSURE: 284500 34.9904 -286.908 224.696 -361.935 283.908 67.4169 142.969 102.643 -1401.3 PRESSAVG: 284500 494.567 -152.915 148.083 -152.915 614.239 -95.413 165.756 -111.059 -1147.54 GPRESSAVG: 284500 510.028 -147.951 149.5 -151.563 618.733 -96.2202 158.933 -129.224 -1152.69 ENERGY: 284500 6444.3912 12223.8211 4985.3812 267.1174 -113461.3300 1325.6391 4.3409 0.0000 35361.1859 -52849.4532 309.8127 -88210.6391 -52662.9669 309.6577 -12279.1362 -360.8006 457068.4762 -12.9126 -7.9767 SMD 284600 -10.8793 -13.8726 3.83433 0 0 -452.424 PRESSURE: 284600 -11711.6 -563.009 3.45349 -563.009 -11630.8 -106.96 13.8535 -133.711 -13184.3 GPRESSURE: 284600 550.897 -528.392 -81.5857 -311.475 363.847 -84.9167 -100.47 -230.147 -1150.36 PRESSAVG: 284600 607.586 -115.711 209.054 -115.711 574.418 -109.63 227.641 -134.688 -1189.4 GPRESSAVG: 284600 610.354 -127.744 208.227 -117.972 573.033 -117.873 232.519 -129.604 -1180.06 ENERGY: 284600 6502.9554 12284.2209 5014.5193 234.7492 -113652.8091 1378.8799 3.8089 0.0000 35353.2505 -52880.4250 309.7432 -88233.6755 -52697.1329 310.6705 -12175.5678 -78.5386 457173.2411 -2.4668 1.1090 SMD 284700 -11.3946 -14.4286 4.1963 0 0 -578.518 PRESSURE: 284700 -12161 -264.424 180.762 -264.424 -11814.1 133.114 197.726 117.365 -13473 GPRESSURE: 284700 563.606 -28.0902 336.169 -163.576 395.761 126.194 -36.1229 31.8029 -1325.32 PRESSAVG: 284700 642.002 -177.415 40.966 -177.415 578.911 4.95347 50.9144 -14.4045 -1309.94 GPRESSAVG: 284700 634.394 -166.529 42.9699 -178.141 586.315 22.5729 50.9936 -7.18245 -1310.03 ENERGY: 284700 6388.3535 12261.2095 5035.3539 260.1331 -113332.6961 1035.9963 3.4573 0.0000 35455.8686 -52892.3240 310.6423 -88348.1926 -52701.1807 310.0276 -12482.7036 -121.9831 457591.2551 -29.6748 -29.7747 SMD 284800 -11.7992 -14.597 3.89218 0 0 -473.215 PRESSURE: 284800 -12398.6 -483.528 275.202 -483.528 -12568 -262.475 287.203 -269.128 -13535.3 GPRESSURE: 284800 381.844 -233.915 210.878 -327.101 96.3877 -178.213 -93.3836 -253.922 -1404.23 PRESSAVG: 284800 619.953 -219.355 62.8659 -219.355 484.65 -83.3375 75.9687 -95.3534 -1166.41 GPRESSAVG: 284800 628.594 -224.385 66.3843 -218.786 479.672 -89.9023 78.1673 -101.259 -1171.96 ENERGY: 284800 6457.9611 12279.3098 4954.6381 247.4754 -112998.0901 1027.1192 2.4103 0.0000 35204.2851 -52824.8911 308.4381 -88029.1762 -52635.2614 309.7946 -12833.9575 -308.6649 458328.5165 -20.6025 -21.2301 SMD 284900 -11.5217 -15.1867 3.63618 0 0 -384.629 PRESSURE: 284900 -11747.3 -307.908 159.022 -307.908 -11778.7 -394.977 164.51 -391.544 -12893.1 GPRESSURE: 284900 725.556 -70.9365 -30.5133 -92.155 718.778 -217.041 24.0257 -63.4069 -874.923 PRESSAVG: 284900 678.143 -145.512 72.1468 -145.512 537.206 8.05708 77.6833 5.97976 -1126.28 GPRESSAVG: 284900 671.885 -149.861 67.5747 -143.866 534.991 11.8779 81.131 0.813668 -1123.87 ENERGY: 284900 6484.2861 12374.8814 4970.2357 251.8273 -113415.9213 1229.6161 1.8592 0.0000 35241.6530 -52861.5625 308.7654 -88103.2155 -52682.7734 309.2714 -12139.7080 189.8036 456743.4268 29.6913 27.6699 SMD 285000 -11.46 -15.2411 3.75384 0 0 -425.85 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 285000 -11728 -290.084 279.674 -290.084 -11873.7 -114.211 287.077 -117.658 -13649.6 GPRESSURE: 285000 486.343 -110.887 97.5092 -190.957 484.233 -187.494 207.199 -76.7571 -1538.39 PRESSAVG: 285000 527.201 -149.567 125.313 -149.567 564.904 -118 132.426 -114.622 -1082.61 GPRESSAVG: 285000 527.711 -139.398 120.395 -151.109 557.542 -126.188 136.416 -106.509 -1084.42 TIMING: 285000 CPU: 6498.67, 0.0228934/step Wall: 6498.67, 0.0228934/step, 36.3433 hours remaining, 175.964844 MB of memory 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 6464.1326 12234.0831 5019.8195 237.1980 -113277.3573 1179.4999 2.6622 0.0000 35356.2863 -52783.6757 309.7698 -88139.9620 -52601.1108 309.9428 -12417.1117 -189.2704 458380.2325 3.1656 0.2768 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 -11.0756 -14.635 3.98144 0 0 -505.264 PRESSURE: 285100 -11412.5 -305.42 619.454 -305.42 -11308.7 181.93 626.427 169.797 -13048.7 GPRESSURE: 285100 647.12 -326.149 386.374 -240.941 839.32 213.148 410.783 56.2342 -904.335 PRESSAVG: 285100 699.752 -151.458 150.916 -151.458 499.824 -45.5364 157.295 -53.8471 -1183.11 GPRESSAVG: 285100 699.199 -160.315 157.711 -156.339 503.383 -44.2653 147.543 -53.0349 -1177.99 ENERGY: 285100 6403.7376 12382.6941 5017.3628 251.9490 -113260.5650 1251.7803 3.4575 0.0000 35199.5709 -52750.0128 308.3967 -87949.5837 -52563.8195 309.2651 -11923.2842 194.0352 457390.6144 5.4881 8.1966 SMD 285200 -10.9462 -14.0104 4.14885 0 0 -563.771 PRESSURE: 285200 -11560.3 -275.083 303.575 -275.083 -11717.5 -10.2768 314.197 -30.8798 -12801 GPRESSURE: 285200 449.834 -137.547 90.0589 -328.41 417.018 136.491 -33.5508 42.9703 -1103.31 PRESSAVG: 285200 504.831 -150.658 139.658 -150.658 579.958 -41.4277 148.676 -58.0908 -1113.35 GPRESSAVG: 285200 500.018 -147.093 148.764 -149.233 581.106 -34.919 158.368 -57.358 -1122.51 ENERGY: 285200 6295.1357 12278.0313 5045.0822 252.5850 -112858.6082 987.0522 2.9536 0.0000 35172.6162 -52825.1520 308.1606 -87997.7682 -52632.6344 309.2589 -12026.2968 -78.8199 458421.4806 -9.5209 -13.7945 SMD 285300 -10.9054 -13.6259 3.99973 0 0 -512.314 PRESSURE: 285300 -11409.8 -241.918 395.892 -241.918 -11157.3 51.8396 400.844 33.6204 -13232.6 GPRESSURE: 285300 673.126 -184.255 191.764 -52.7982 906.195 -54.2461 182.347 103.883 -1241.59 PRESSAVG: 285300 587.752 -147.983 78.7035 -147.983 528.917 -50.8661 85.5748 -71.7757 -1080.9 GPRESSAVG: 285300 589.549 -145.48 68.9208 -145.894 539.331 -57.592 82.6742 -77.3628 -1081.93 ENERGY: 285300 6345.7691 12318.1345 5022.6142 248.4728 -113204.9107 1087.7873 3.9674 0.0000 35476.4365 -52701.7289 310.8225 -88178.1654 -52511.2192 309.5235 -11933.2346 112.5781 456814.2708 11.9242 15.6491 SMD 285400 -10.3816 -14.0747 3.9616 0 0 -499.416 PRESSURE: 285400 -11694.7 -222.317 333.878 -222.317 -11715.1 -304.304 344.671 -314.121 -13048.9 GPRESSURE: 285400 729.423 -153.264 337.624 -113.212 383.61 -135.484 182.466 -224.08 -905.674 PRESSAVG: 285400 581.849 -127.971 141.796 -127.971 588.138 -17.7768 149.147 -29.8854 -1098.79 GPRESSAVG: 285400 590.149 -130.529 134.444 -132.591 588.26 -20.9651 151.35 -31.9232 -1091.73 ENERGY: 285400 6488.1335 12236.8703 5067.1888 251.9556 -113125.6087 1124.5443 4.7635 0.0000 35265.9442 -52686.2085 308.9783 -87952.1528 -52505.1957 310.5304 -12152.8880 69.1201 455665.7646 23.7312 28.8916 SMD 285500 -10.4784 -13.6823 3.97004 0 0 -502.695 PRESSURE: 285500 -11399.5 341.63 393.439 341.63 -11884.9 183.626 398.88 166.636 -13834.5 GPRESSURE: 285500 755.995 145.356 436.118 339.623 315.571 207.074 250.608 116.158 -1379.04 PRESSAVG: 285500 489.708 -24.3107 69.9398 -24.3107 609.228 7.60996 77.022 -7.21573 -1091.23 GPRESSAVG: 285500 492.76 -27.4527 88.0405 -21.7519 606.434 11.488 66.7166 -1.43191 -1091.08 ENERGY: 285500 6432.0963 12250.3033 5028.1554 235.4766 -113151.1394 1045.6963 5.8450 0.0000 35541.7375 -52611.8289 311.3946 -88153.5665 -52422.4099 310.0918 -12372.9449 -102.4917 456306.6530 2.5672 2.7043 SMD 285600 -11.0319 -13.7815 4.14958 0 0 -565.412 PRESSURE: 285600 -12218.9 361.829 -101.96 361.829 -11615.5 320.548 -89.4102 314.203 -13978.9 GPRESSURE: 285600 99.9825 163.056 -61.3677 182.943 255.449 200.064 6.56152 240.084 -1678.59 PRESSAVG: 285600 639.268 -7.11091 92.061 -7.11091 553.347 -22.3348 100.228 -35.1937 -1167.44 GPRESSAVG: 285600 625.381 -11.9659 86.6108 -5.7417 553.024 -8.5587 102.424 -37.2924 -1159.71 ENERGY: 285600 6454.5802 12284.0717 4925.8217 235.9979 -112933.0903 1129.7151 4.7120 0.0000 35269.1997 -52628.9919 309.0068 -87898.1916 -52438.5315 310.1919 -12604.4519 -441.0517 456147.3852 8.3903 6.2329 SMD 285700 -11.0178 -13.7862 4.24089 0 0 -597.483 PRESSURE: 285700 -11814.2 -82.2981 -84.519 -82.2981 -11832.6 -126.086 -70.7226 -126.229 -13698.3 GPRESSURE: 285700 529.463 -133.762 105.204 -178.21 451.409 -148.999 27.0454 -113.179 -1394.76 PRESSAVG: 285700 602.574 -4.14837 17.5024 -4.14837 522.421 -21.7387 31.0526 -27.9194 -1119.09 GPRESSAVG: 285700 613.825 -7.21874 19.1701 -4.20733 521.665 -38.5042 24.3624 -24.3421 -1127.34 ENERGY: 285700 6477.3767 12274.2584 5082.7168 240.8736 -112985.4174 1019.2264 6.2880 0.0000 35289.2301 -52595.4475 309.1823 -87884.6776 -52412.0233 310.0895 -12448.3740 -137.9615 455913.8950 1.9693 2.7178 SMD 285800 -10.869 -14.4075 4.16876 0 0 -572.771 PRESSURE: 285800 -12187.6 -94.981 -219.924 -94.981 -12045 -487.286 -199.748 -496.16 -12900 GPRESSURE: 285800 340.328 -51.8461 -50.5143 53.7567 472.958 -267.473 78.3215 -404.323 -997.108 PRESSAVG: 285800 541.693 -178.118 50.1826 -178.118 531.982 -150.852 65.5899 -155.243 -1054.29 GPRESSAVG: 285800 537.801 -173.364 53.2921 -175.539 538.8 -143.894 76.4106 -160.043 -1059.41 ENERGY: 285800 6377.3994 12288.0893 5090.9063 244.1861 -113090.9474 982.6303 7.7174 0.0000 35448.9699 -52651.0488 310.5818 -88100.0187 -52463.1100 310.3284 -12377.5321 -61.2738 457140.3436 6.4631 5.7317 SMD 285900 -11.3598 -14.3043 4.08514 0 0 -544.068 PRESSURE: 285900 -11978.6 63.6736 -97.0123 63.6736 -12284.5 -339.676 -80.7819 -350.484 -13302.3 GPRESSURE: 285900 284.885 222.406 -183.204 -101.446 86.6089 -184.409 -163.458 -248.445 -1319.08 PRESSAVG: 285900 599.668 -88.8147 -67.7654 -88.8147 522.591 -62.7078 -51.4208 -75.5697 -1154.4 GPRESSAVG: 285900 598.593 -85.2389 -78.0865 -92.6221 510.313 -58.0027 -43.4316 -83.0901 -1155.73 ENERGY: 285900 6411.5145 12268.6355 5061.2203 252.4832 -113113.7812 1176.2486 4.5754 0.0000 35308.3254 -52630.7783 309.3496 -87939.1037 -52452.7962 310.4076 -12521.7717 -315.8627 456819.1950 -10.7147 -15.6074 SMD 286000 -11.7105 -14.4252 4.01584 0 0 -520.343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 286000 -11707 -364.119 320.772 -364.119 -11416.5 -76.3836 334.781 -81.8881 -12842.6 GPRESSURE: 286000 761.785 -268.057 190.756 -167.56 807.871 19.7161 212.134 168.893 -780.338 PRESSAVG: 286000 569.133 -118.679 130.369 -118.679 522.284 -89.6483 147.293 -98.3261 -1114.99 GPRESSAVG: 286000 574.323 -124.302 126.102 -115.951 525.365 -85.8794 125.498 -92.9614 -1118.22 TIMING: 286000 CPU: 6521.45, 0.0227824/step Wall: 6521.45, 0.0227824/step, 36.1607 hours remaining, 175.964844 MB of memory 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 6406.1588 12271.0856 4991.5095 243.0589 -113461.7598 1376.7115 4.1582 0.0000 35549.3414 -52619.7359 311.4612 -88169.0773 -52432.2655 310.2653 -11988.6960 263.1064 456413.2124 -7.8576 -6.1772 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 -10.9914 -14.6512 3.81043 0 0 -449.33 PRESSURE: 286100 -12115.6 -142.987 -17.3701 -142.987 -11736.8 -534.677 -5.86063 -541.189 -13092.4 GPRESSURE: 286100 -41.2554 -73.182 146.155 -42.9127 214.025 -388.098 12.7232 -366.955 -1228.44 PRESSAVG: 286100 420.098 -86.1678 85.1823 -86.1678 675.612 40.3433 99.2058 38.2546 -1107.08 GPRESSAVG: 286100 420.042 -87.4909 86.2296 -87.482 672.64 25.4695 122.519 38.0031 -1100.18 ENERGY: 286100 6491.5650 12257.4054 5034.1053 243.0581 -113043.5962 1029.2752 5.5916 0.0000 35402.8815 -52579.7140 310.1780 -87982.5955 -52389.8752 311.6776 -12314.9298 -351.8901 457499.7504 -3.7903 -2.4983 SMD 286200 -11.2458 -14.5016 3.93768 0 0 -493.884 PRESSURE: 286200 -11089 -25.5951 122.641 -25.5951 -10559.1 -260.592 124.247 -267.554 -12381.6 GPRESSURE: 286200 1219.31 -29.4207 117.385 -24.5962 1404.5 -214.768 71.832 -188.028 -532.314 PRESSAVG: 286200 480.696 -73.2398 78.3878 -73.2398 606.869 -88.2329 87.4782 -93.4288 -1085.92 GPRESSAVG: 286200 480.763 -56.1976 75.8908 -74.9058 611.357 -93.5203 71.4662 -88.2003 -1098.84 ENERGY: 286200 6437.8201 12332.0407 5002.4684 248.5738 -113324.7232 1386.4775 5.4723 0.0000 35317.6015 -52594.2689 309.4309 -87911.8704 -52403.4259 310.8183 -11343.2408 697.1657 455891.3319 0.5496 -2.2407 SMD 286300 -11.1304 -13.9668 3.85429 0 0 -465.262 PRESSURE: 286300 -11523.4 -7.88578 262.936 -7.88578 -11171.7 -56.8988 271.636 -61.9004 -12996.3 GPRESSURE: 286300 779.233 -106.967 255.506 -116.315 627.862 -109.612 128.673 63.7945 -1193.77 PRESSAVG: 286300 468.635 9.86471 119.624 9.86471 631.102 -69.2672 126.317 -72.8341 -1090.4 GPRESSAVG: 286300 466.757 -0.0584093 130.917 3.15905 633.383 -63.9691 123.131 -83.9916 -1078.64 ENERGY: 286300 6426.9719 12395.7258 5070.4564 253.5850 -113337.6420 1330.2949 5.3800 0.0000 35373.9752 -52481.2527 309.9248 -87855.2279 -52292.0265 311.0686 -11897.1676 71.1074 456455.5821 3.1137 7.1667 SMD 286400 -11.1898 -13.7017 4.09706 0 0 -549.946 PRESSURE: 286400 -11625.3 -22.7476 -19.0726 -22.7476 -11310.6 -196.844 -4.45295 -199.922 -12405 GPRESSURE: 286400 792.028 -108.987 -138.263 -14.1959 521.938 -374.861 65.997 74.5884 -900.032 PRESSAVG: 286400 543.87 -19.7694 -33.0868 -19.7694 597.812 -104.859 -22.6611 -108.708 -1156.58 GPRESSAVG: 286400 546.274 -24.0995 -38.4768 -16.6655 595.392 -100.733 -17.9747 -105.479 -1155.74 ENERGY: 286400 6360.1707 12245.5652 5019.5326 260.4552 -113109.8054 1373.2365 5.8424 0.0000 35335.1431 -52509.8596 309.5845 -87845.0028 -52325.3198 310.7390 -11780.3242 137.9780 457755.3881 -4.9647 -4.6928 SMD 286500 -11.4965 -14.2176 4.06243 0 0 -538.265 PRESSURE: 286500 -12438.6 13.1591 -55.1706 13.1591 -11320.4 -444.162 -40.2022 -442.485 -13690.6 GPRESSURE: 286500 266.112 19.3869 33.9713 -63.5435 809.806 -250.497 -134.561 -183.373 -1284.68 PRESSAVG: 286500 527.915 -4.87577 140.992 -4.87577 627.225 54.9262 157.08 57.5146 -1140.03 GPRESSAVG: 286500 532.006 -1.05372 138.543 0.0157763 626.486 48.9871 154.919 61.6949 -1138.38 ENERGY: 286500 6449.3409 12290.1353 4968.8037 239.9932 -113461.9741 1369.7866 2.2295 0.0000 35627.5796 -52514.1054 312.1467 -88141.6850 -52331.9850 311.0620 -12483.2149 -69.5870 456790.3646 5.0361 6.7026 SMD 286600 -11.5354 -15.3212 3.85301 0 0 -465.86 PRESSURE: 286600 -12216.5 83.3523 54.869 83.3523 -12201.3 57.4609 69.1274 60.9447 -13389.9 GPRESSURE: 286600 122.437 18.7503 18.1885 -51.8443 202.88 -128.082 -171.621 -227.686 -1453.95 PRESSAVG: 286600 491.172 5.48335 105.239 5.48335 778.628 -100.767 117.957 -98.744 -1095.25 GPRESSAVG: 286600 490.169 7.75641 96.7967 1.65938 779.852 -99.2062 122.446 -103.101 -1096.69 ENERGY: 286600 6428.7004 12258.8028 4995.5717 264.7426 -113037.6749 1036.3479 3.2063 0.0000 35580.6454 -52469.6578 311.7355 -88050.3032 -52277.2266 311.4931 -12602.5805 -376.2114 457136.3511 58.1821 57.7777 SMD 286700 -11.268 -14.891 3.99949 0 0 -517.092 PRESSURE: 286700 -12268.4 -50.0264 281.344 -50.0264 -10872.4 260.276 292.731 275.813 -12821.3 GPRESSURE: 286700 309.457 -215.402 282.232 -49.4051 869.394 72.8657 259.763 180.179 -1056 PRESSAVG: 286700 328.191 -77.8176 176.243 -77.8176 811.559 41.7894 188.719 50.4082 -1085.05 GPRESSAVG: 286700 327.274 -78.1712 184.773 -66.4765 802.064 49.7907 189.408 52.5651 -1089.22 ENERGY: 286700 6449.5104 12275.2648 5009.9026 254.3195 -113084.7348 1130.3793 3.3066 0.0000 35572.2594 -52389.7922 311.6620 -87962.0516 -52205.8555 311.9399 -11987.3395 40.9508 456114.2738 18.2340 13.3718 SMD 286800 -10.8104 -14.652 3.91558 0 0 -488.292 PRESSURE: 286800 -11737.9 -422.482 142.151 -422.482 -11449.8 214.746 159.224 237.921 -13250.1 GPRESSURE: 286800 674.034 -101.696 267.586 -252.82 924.803 36.4034 137.072 301.01 -1210.31 PRESSAVG: 286800 347.901 -26.3717 161.07 -26.3717 710.484 65.049 175.355 88.6805 -1127.24 GPRESSAVG: 286800 343.665 -21.2156 157.546 -33.7342 717.554 58.5235 170.719 84.9288 -1127.9 ENERGY: 286800 6369.3309 12236.9761 5060.3559 268.0161 -113343.5366 1376.3084 3.6677 0.0000 35551.0028 -52477.8788 311.4758 -88028.8816 -52287.9866 312.1278 -12145.9294 129.5098 456859.9002 -22.9501 -22.2279 SMD 286900 -10.6954 -14.2129 4.2675 0 0 -610.894 PRESSURE: 286900 -11312.8 -394.474 355.957 -394.474 -11160.8 275.062 370.289 298.53 -13054.9 GPRESSURE: 286900 526.654 -93.2418 211.001 -158.436 650.262 196.635 139.032 289.443 -1049.77 PRESSAVG: 286900 334.573 -36.2656 153.105 -36.2656 679.564 165.724 171.338 188.881 -1014.25 GPRESSAVG: 286900 330.851 -41.4645 152.769 -35.1193 672.026 168.065 176.09 193.137 -1004.59 ENERGY: 286900 6330.5121 12375.5602 5042.8614 254.9327 -113377.0913 1374.7237 3.3031 0.0000 35561.8135 -52433.3846 311.5705 -87995.1981 -52241.3286 311.4912 -11842.8537 42.3828 456651.6292 -0.0383 -0.5698 SMD 287000 -10.4731 -13.7579 4.00647 0 0 -520.56 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 287000 -11314 -63.6947 447.3 -63.6947 -11633.9 -284.459 463.358 -275.245 -13215.7 GPRESSURE: 287000 443.366 39.0726 350.1 19.0336 524.112 -123.386 221.317 -90.6462 -1014.34 PRESSAVG: 287000 438.648 -111.531 221.705 -111.531 667.772 65.2752 239.018 81.2406 -1137.36 GPRESSAVG: 287000 437.458 -107.041 224.983 -109.473 667.982 63.3736 235.543 84.4635 -1142.68 TIMING: 287000 CPU: 6544.2, 0.0227543/step Wall: 6544.2, 0.0227543/step, 36.1098 hours remaining, 175.964844 MB of memory 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 6463.0974 12370.7425 5065.9255 266.9373 -113404.1990 1383.8651 3.5116 0.0000 35463.9727 -52386.1469 310.7133 -87850.1195 -52201.4596 312.5786 -12054.5367 -15.6218 455797.8489 -10.3128 -12.4115 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 -10.7206 -14.1608 4.08298 0 0 -547.488 PRESSURE: 287100 -11688.1 -213.792 60.8775 -213.792 -11171.3 -15.1318 86.4066 -13.1245 -12989.4 GPRESSURE: 287100 708.228 -248.201 28.957 -159.026 1134.17 -14.0493 -65.6539 -142.271 -765.748 PRESSAVG: 287100 472.759 -124.439 174.753 -124.439 801.435 26.5124 194.257 30.7374 -1180 GPRESSAVG: 287100 477.533 -130.268 170.883 -126.576 807.341 38.3459 202.632 32.5414 -1181.7 ENERGY: 287100 6435.6240 12204.3721 5010.1514 260.3793 -113281.2432 1204.6998 3.2960 0.0000 35774.7031 -52388.0175 313.4357 -88162.7206 -52196.9983 312.3910 -11949.6160 358.8827 455795.0174 31.3991 34.3919 SMD 287200 -11.2977 -14.413 4.39228 0 0 -655.283 PRESSURE: 287200 -11878.2 -95.0776 117.111 -95.0776 -11454.6 499 141.47 509.323 -13634.7 GPRESSURE: 287200 428.57 67.5402 293.78 160.074 607.257 375.843 193.415 381.696 -1312.93 PRESSAVG: 287200 456.733 -93.643 202.728 -93.643 706.3 82.173 229.31 88.8616 -1164.56 GPRESSAVG: 287200 453.372 -96.0782 196.805 -94.0669 713.172 73.3989 236.009 91.099 -1159.6 ENERGY: 287200 6509.2107 12250.1274 5096.9737 259.0803 -113135.9086 1161.8890 3.1167 0.0000 35583.2235 -52272.2875 311.7581 -87855.5110 -52087.5048 311.7225 -12322.5030 -92.3667 456150.6972 -0.5082 2.3146 SMD 287300 -11.5946 -15.0195 4.01863 0 0 -525.828 PRESSURE: 287300 -12069.2 -27.8624 62.3979 -27.8624 -11857.8 -45.6594 79.7037 -39.6574 -13460.2 GPRESSURE: 287300 112.99 142.26 152.398 113.563 125.383 151.686 112.623 53.3827 -1490.51 PRESSAVG: 287300 560.639 27.4267 247.832 27.4267 634.138 0.139562 269.35 10.8429 -1237.44 GPRESSAVG: 287300 553.541 24.8242 256.254 32.5265 614.647 4.3012 256.336 12.1453 -1233.42 ENERGY: 287300 6506.5963 12269.6597 5086.9720 277.2739 -112843.0265 972.5673 2.7121 0.0000 35399.7935 -52327.4518 310.1510 -87727.2453 -52140.6632 312.1141 -12462.4132 -417.3790 456476.8940 -14.2202 -21.7445 SMD 287400 -11.6177 -14.833 3.83816 0 0 -463.48 PRESSURE: 287400 -11183.9 -380.83 148.792 -380.83 -10992.2 -290.038 159.044 -277.43 -13076.3 GPRESSURE: 287400 993.055 -33.1809 0.702135 -10.4812 1213.59 -219.271 41.3177 -151.051 -876.885 PRESSAVG: 287400 590.001 -85.7256 158.976 -85.7256 617.993 -89.8132 172.672 -78.305 -1256.86 GPRESSAVG: 287400 596.162 -68.3148 156.085 -93.655 639.13 -82.6304 173.051 -93.0773 -1262.43 ENERGY: 287400 6487.8773 12373.9275 5056.7366 257.0229 -113577.9715 1510.0570 2.9191 0.0000 35610.6871 -52278.7439 311.9987 -87889.4310 -52098.0922 311.8435 -11750.7651 443.2545 454457.2137 -16.2900 -9.0475 SMD 287500 -11.4966 -14.35 3.97277 0 0 -510.592 PRESSURE: 287500 -11384.9 -354.076 244.263 -354.076 -10852.7 -331.279 252.84 -324.554 -13357.9 GPRESSURE: 287500 577.819 -268.904 152.257 -202.48 983.921 -239.3 122.749 -290.435 -1295.61 PRESSAVG: 287500 586.616 -159.85 44.2958 -159.85 635.655 -115.405 53.9313 -105.398 -1296.08 GPRESSAVG: 287500 593.217 -171.451 55.7183 -162.279 634.521 -131.097 43.7944 -108.19 -1297.35 ENERGY: 287500 6467.0594 12410.7041 5039.7827 248.3512 -113148.4223 1192.9899 1.8448 0.0000 35564.1296 -52223.5606 311.5908 -87787.6902 -52034.7480 312.8409 -11865.1584 88.7098 455313.1561 -24.6024 -23.2035 SMD 287600 -11.1283 -14.0951 4.02275 0 0 -528.301 PRESSURE: 287600 -11316.7 -561.617 344.11 -561.617 -10978.2 -93.2299 360.603 -84.7849 -13259.6 GPRESSURE: 287600 554.198 -430.868 99.9231 -302.678 636.818 -108.846 327.495 21.298 -1296.05 PRESSAVG: 287600 579.212 -117.698 110.269 -117.698 714.577 81.2152 122.33 89.763 -1154.14 GPRESSAVG: 287600 570.193 -121.758 99.5322 -120.871 711.094 77.6456 136.585 97.6513 -1162.88 ENERGY: 287600 6398.6089 12307.3819 5044.4008 257.2620 -112993.0492 1064.8861 3.8432 0.0000 35661.9649 -52254.7015 312.4480 -87916.6663 -52063.1344 312.7923 -11851.5181 -35.0115 456704.7841 46.5490 39.4702 SMD 287700 -11.2238 -14.0471 4.03189 0 0 -531.823 PRESSURE: 287700 -11470.2 -293.949 714.506 -293.949 -11522.2 -449.376 739.971 -439.832 -13196.6 GPRESSURE: 287700 636.093 -126.334 551.359 -32.2648 470.008 -529.816 519.587 -316.167 -1067.65 PRESSAVG: 287700 544.793 -130.482 154.874 -130.482 687.06 -18.9247 175.115 -6.90123 -1219.45 GPRESSAVG: 287700 550.163 -134.714 163.838 -116.265 693.293 -10.82 169.025 -4.56377 -1205.43 ENERGY: 287700 6449.8599 12388.5584 5070.5442 263.6835 -113263.6024 1346.1981 4.2478 0.0000 35485.9769 -52254.5335 310.9061 -87740.5104 -52072.5788 311.8855 -12062.9812 12.8180 456548.6474 4.1342 12.6766 SMD 287800 -11.4516 -14.1437 4.10787 0 0 -558.566 PRESSURE: 287800 -11591.2 -217.182 493.461 -217.182 -11419.5 742.607 511.658 751.473 -13177.3 GPRESSURE: 287800 1003.76 -246.378 323.066 -273.092 681.499 408.614 229.835 499.365 -815.187 PRESSAVG: 287800 468.464 -68.6743 175.461 -68.6743 688.142 123.301 199.565 131.68 -1213.83 GPRESSAVG: 287800 473.549 -62.7836 174.715 -71.7416 678.243 117.535 195.17 131.115 -1214 ENERGY: 287800 6472.9107 12328.6593 5068.5052 248.2285 -113386.4548 1451.9748 3.3697 0.0000 35601.9113 -52210.8952 311.9218 -87812.8065 -52029.8031 312.0760 -12062.6726 290.0232 456443.7294 -19.0751 -20.7364 SMD 287900 -12.0083 -14.4414 4.12425 0 0 -564.605 PRESSURE: 287900 -11674.9 48.862 127.646 48.862 -11366.5 214.276 137.129 230.46 -13286.4 GPRESSURE: 287900 695.916 -69.0312 254.031 -34.2335 992.471 281.768 114.909 165.149 -885.987 PRESSAVG: 287900 625.621 -45.8798 154.123 -45.8798 700.283 133.88 168.996 145.823 -1270.11 GPRESSAVG: 287900 617.061 -47.2347 157.603 -57.8704 699.883 135.806 165.866 144.677 -1273.15 ENERGY: 287900 6425.2877 12418.0960 5049.6313 260.5059 -113342.3682 1334.8352 1.7264 0.0000 35480.3799 -52371.9058 310.8570 -87852.2857 -52182.1410 312.2136 -12109.2512 267.4666 455574.5280 18.5966 14.5996 SMD 288000 -11.9905 -14.5006 4.04826 0 0 -538.552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 288000 -11894.6 -313.171 90.127 -313.171 -11540 117.27 95.479 132.245 -13108 GPRESSURE: 288000 536.07 -251.202 95.4569 -108.392 581.083 118.928 54.8098 18.6346 -1114.44 PRESSAVG: 288000 532.169 -24.3471 128.51 -24.3471 754.011 22.1579 136.117 37.7196 -1267.94 GPRESSAVG: 288000 530.191 -20.8235 129.68 -13.9988 756.56 32.62 130.888 30.5743 -1273.77 TIMING: 288000 CPU: 6567.08, 0.0228815/step Wall: 6567.08, 0.0228815/step, 36.3053 hours remaining, 175.964844 MB of memory 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 6439.2283 12259.9256 5038.2111 232.2527 -113094.7476 1273.8323 2.1100 0.0000 35520.0065 -52329.1811 311.2042 -87849.1876 -52145.7062 312.3709 -12180.8575 0.9031 456186.2072 6.0812 4.3268 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 -11.6332 -14.476 4.0975 0 0 -556.007 PRESSURE: 288100 -11975.2 -123.165 97.6125 -123.165 -11403.1 414.764 104.944 424.152 -13218.1 GPRESSURE: 288100 200.135 -26.6571 39.7176 -3.55287 630.004 280.397 134.39 80.7271 -1417.89 PRESSAVG: 288100 446.217 3.42288 132.243 3.42288 737.24 14.308 137.578 27.1867 -1188.74 GPRESSAVG: 288100 444.119 9.47737 123.889 0.869855 734.003 7.33911 147.574 25.3709 -1188.52 ENERGY: 288100 6503.8281 12436.0721 5051.2522 244.4499 -112930.9258 1029.0286 4.2088 0.0000 35333.3796 -52328.7066 309.5691 -87662.0862 -52147.2857 312.0816 -12198.8122 -195.9187 455923.0400 -1.7596 -3.4664 SMD 288200 -11.7086 -14.664 4.21749 0 0 -598.038 PRESSURE: 288200 -11619.5 -90.9664 372.231 -90.9664 -11263.6 -41.7787 383.195 -32.1319 -13714.1 GPRESSURE: 288200 488.325 -18.7612 358.218 -126.798 338.28 -36.7043 271.057 -125.605 -1916.63 PRESSAVG: 288200 510.161 -57.5659 90.7722 -57.5659 816.915 108.202 100.02 113.846 -1302.22 GPRESSAVG: 288200 512.293 -66.7945 94.7558 -55.3899 821.081 107.824 103.675 119.947 -1303.03 ENERGY: 288200 6398.2827 12292.6580 5098.0185 227.3514 -112605.3189 678.2340 4.1321 0.0000 35519.5911 -52387.0510 311.2006 -87906.6421 -52196.5051 311.0702 -12199.0727 -363.3418 456087.3502 8.2865 10.1131 LDB: ============= START OF LOAD BALANCING ============== 6580.31 LDB: ============== END OF LOAD BALANCING =============== 6580.31 SMD 288300 -11.8794 -14.5359 4.30695 0 0 -629.463 PRESSURE: 288300 -11687.6 351.135 237.082 351.135 -10979.1 21.4112 252.813 26.5335 -13354.4 GPRESSURE: 288300 419.295 28.003 160.511 -56.6009 739.129 26.5428 138.637 -18.3147 -1307.09 PRESSAVG: 288300 496.024 49.1333 109.299 49.1333 737.59 34.0893 120.539 40.6928 -1252.69 GPRESSAVG: 288300 501.487 59.3235 99.5217 36.1411 733.165 37.1005 122.378 35.7418 -1248.02 ENERGY: 288300 6504.7675 12342.9918 5013.7792 253.1293 -113224.8166 1318.8339 3.6271 0.0000 35375.5988 -52412.0891 309.9390 -87787.6878 -52230.1863 311.6166 -12007.0372 -49.5559 455259.3817 -6.3581 -4.4558 LDB: ============= START OF LOAD BALANCING ============== 6582.61 LDB: TIME 6582.61 LOAD: AVG 1.56071 MAX 1.62137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28168 LDB: TIME 6582.61 LOAD: AVG 1.56071 MAX 1.62137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28168 LDB: ============== END OF LOAD BALANCING =============== 6582.61 SMD 288400 -11.3218 -14.5564 4.35781 0 0 -647.479 PRESSURE: 288400 -11843.8 34.7896 228.371 34.7896 -10634.5 3.27158 243.488 9.4746 -13280.6 GPRESSURE: 288400 239.437 -178.965 347.708 -77.6822 1059.75 42.9057 361.073 -179.096 -1218.74 PRESSAVG: 288400 460.128 -36.2382 74.826 -36.2382 806.565 -45.2767 90.4732 -38.7011 -1293.97 GPRESSAVG: 288400 458.112 -39.5799 78.6963 -24.5863 806.548 -49.322 87.4329 -26.3288 -1294.6 ENERGY: 288400 6435.9369 12200.8251 5056.6418 221.7303 -112768.3709 935.0696 3.3318 0.0000 35372.6241 -52542.2113 309.9129 -87914.8354 -52350.1418 311.1776 -11919.6630 26.8178 455918.8497 -9.0914 -9.9803 SMD 288500 -11.1061 -14.3755 4.50931 0 0 -700.455 PRESSURE: 288500 -11722.3 -144.114 136.384 -144.114 -11646.9 -278.602 144.908 -264.256 -13704.3 GPRESSURE: 288500 572.917 -243.909 35.5315 -206.128 569.802 53.3941 81.6538 -21.0984 -1465.41 PRESSAVG: 288500 374.245 -18.2333 60.8277 -18.2333 817.067 -6.73033 74.189 3.97164 -1160.29 GPRESSAVG: 288500 370.429 -23.6299 59.705 -19.6341 825.537 -4.93407 83.365 1.77228 -1162.41 ENERGY: 288500 6472.7793 12306.9599 5046.7270 246.2066 -113224.2539 1211.3001 3.0971 0.0000 35351.4293 -52585.7545 309.7272 -87937.1838 -52399.8519 310.4676 -12357.8288 -107.5630 454983.4751 10.3419 11.1861 SMD 288600 -11.1529 -14.2254 4.063 0 0 -545.757 PRESSURE: 288600 -11123.2 -125.223 116.242 -125.223 -11283.8 -356.462 123.715 -349.286 -12943.9 GPRESSURE: 288600 890.043 -61.9961 186.524 -29.8696 744.478 -64.7889 245.888 -99.519 -1034.57 PRESSAVG: 288600 462.949 -7.23416 -35.7232 -7.23416 731.256 -111.62 -29.3761 -104.019 -1176.58 GPRESSAVG: 288600 465.323 6.02704 -31.8574 -4.25452 726.07 -109.329 -39.669 -112.617 -1177.11 ENERGY: 288600 6436.7597 12281.3483 5057.4701 245.3368 -113276.8392 1305.7634 1.2070 0.0000 35476.7148 -52472.2390 310.8249 -87948.9539 -52284.4511 311.3171 -11783.6108 199.9851 455320.6702 5.8756 4.7613 SMD 288700 -11.1467 -14.0673 3.95662 0 0 -509.148 PRESSURE: 288700 -11403.7 99.4137 -132.221 99.4137 -10842.6 -278.646 -125.114 -268.174 -12789.3 GPRESSURE: 288700 553.499 -28.6918 -49.1894 -53.9349 1184.13 -112.669 176.853 -152.877 -968.799 PRESSAVG: 288700 430.572 -34.6952 62.542 -34.6952 637.2 -45.2478 70.0899 -37.0989 -1142.2 GPRESSAVG: 288700 438.958 -43.2642 61.844 -41.634 633.643 -45.6415 76.4468 -27.8787 -1144.01 ENERGY: 288700 6397.2074 12293.4728 5052.8460 259.5151 -113348.0956 1311.2875 1.4946 0.0000 35509.9271 -52522.3450 311.1159 -88032.2721 -52338.3406 311.7372 -11678.5198 256.2763 455443.4448 -24.8110 -23.8023 SMD 288800 -10.7406 -13.9402 3.81357 0 0 -459.801 PRESSURE: 288800 -11461.8 39.3224 247.259 39.3224 -11851.7 117.791 261.465 122.336 -13613.6 GPRESSURE: 288800 584.288 -113.414 95.4359 38.7896 388.826 249.417 92.5467 131.436 -1397.33 PRESSAVG: 288800 504.363 57.4795 50.7181 57.4795 663.965 -0.445383 63.234 8.92389 -1278.68 GPRESSAVG: 288800 503.559 52.79 53.757 56.066 667.469 -13.0659 63.6676 2.00918 -1279.94 ENERGY: 288800 6485.6522 12190.0554 5077.2665 233.1629 -113329.2818 1169.4337 1.8410 0.0000 35544.1923 -52627.6779 311.4161 -88171.8702 -52440.0243 311.0707 -12309.0429 -141.4063 456073.2066 -36.7841 -36.3045 SMD 288900 -10.8929 -13.5131 3.93481 0 0 -502.267 PRESSURE: 288900 -11827.4 -203.638 412.984 -203.638 -11602.1 -121.438 427.165 -111.201 -13633.2 GPRESSURE: 288900 511.595 -252.763 159.908 -158.06 627.279 109.581 242.072 -38.2233 -1344.19 PRESSAVG: 288900 583.33 -83.6981 54.808 -83.6981 617.091 1.18438 69.8652 9.7677 -1206.89 GPRESSAVG: 288900 583.13 -69.9005 51.2616 -79.7407 622.646 14.4651 58.9655 7.69698 -1206.9 ENERGY: 288900 6343.7625 12403.3456 5011.9014 259.7493 -113396.3105 1237.8989 2.9478 0.0000 35442.5408 -52694.1642 310.5255 -88136.7050 -52499.7626 311.7399 -12354.2189 -68.4375 456369.6601 -2.1573 -0.3753 SMD 289000 -11.2989 -13.1869 4.00312 0 0 -526.345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 289000 -11954.8 5.84921 116.26 5.84921 -11979.1 149.669 137.056 168.131 -13570.6 GPRESSURE: 289000 537.133 -79.4565 -144.153 79.1425 541.339 -25.6715 122.721 -5.6489 -1315.16 PRESSAVG: 289000 544.389 -98.5851 107.291 -98.5851 644.658 64.9851 127.013 77.4554 -1287.09 GPRESSAVG: 289000 536.124 -104.307 102.257 -89.3433 636.642 65.6697 136.032 84.1498 -1276.64 TIMING: 289000 CPU: 6589.97, 0.0228875/step Wall: 6589.97, 0.0228875/step, 36.3084 hours remaining, 175.964844 MB of memory 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 6441.3331 12250.8160 5057.1934 263.0355 -113467.2093 1224.1430 3.8655 0.0000 35622.7239 -52604.0989 312.1042 -88226.8228 -52414.4063 311.5225 -12501.4904 -78.8947 456132.8080 -32.6820 -34.6258 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 -11.0965 -13.5159 4.07264 0 0 -550.843 PRESSURE: 289100 -12069.1 -1.92694 123.854 -1.92694 -11636.1 -23.3932 137.624 -13.4927 -13656.1 GPRESSURE: 289100 299.607 69.4725 22.0019 178.706 352.095 -73.1157 61.1137 -9.22511 -1536.01 PRESSAVG: 289100 487.419 -35.4146 43.0112 -35.4146 653.473 -94.0918 58.1922 -80.9685 -1131.82 GPRESSAVG: 289100 498.511 -43.7607 60.8798 -29.6982 654.727 -100.702 54.9471 -87.8465 -1142.17 ENERGY: 289100 6368.3890 12363.0493 5022.3549 271.3439 -113116.4266 1042.2211 2.7886 0.0000 35378.1081 -52668.1718 309.9610 -88046.2798 -52477.9656 311.6399 -12453.7604 -294.7703 456399.8359 3.0258 3.6884 SMD 289200 -10.6453 -13.7712 4.24364 0 0 -610.596 PRESSURE: 289200 -11429.9 85.3642 -213.335 85.3642 -10875.5 -271.406 -200.065 -268.817 -13214.1 GPRESSURE: 289200 962.793 62.7338 -34.6547 22.9252 1126.72 -99.3191 71.1224 -74.0475 -1026.82 PRESSAVG: 289200 522.152 22.1097 13.2732 22.1097 658.87 -64.2076 28.9561 -56.6579 -1182.97 GPRESSAVG: 289200 507.929 24.0212 8.88886 24.36 661.125 -56.7549 31.0744 -57.9196 -1178.93 ENERGY: 289200 6344.8615 12200.2560 5000.1902 253.5285 -113415.3399 1195.1838 2.5494 0.0000 35669.5287 -52749.2418 312.5142 -88418.7705 -52556.6015 310.1537 -11839.8050 354.2304 454636.7034 -0.6508 -3.2924 SMD 289300 -10.6606 -13.2119 4.09216 0 0 -558.318 PRESSURE: 289300 -11694.2 32.5169 -573.633 32.5169 -11276.3 -375.712 -556.912 -373.179 -12792.1 GPRESSURE: 289300 647.877 -47.7547 -202.004 -102.543 1095.14 -77.9943 -249.314 -186.219 -729.879 PRESSAVG: 289300 383.417 21.9508 31.2444 21.9508 654.86 -225.596 48.2302 -224.172 -1051.59 GPRESSAVG: 289300 384.228 18.5812 41.5568 -1.6172 656.929 -234.191 53.1429 -217.809 -1053.03 ENERGY: 289300 6437.0647 12331.7846 5006.1417 241.2964 -113442.5686 1337.1589 3.2379 0.0000 35303.5979 -52782.2865 309.3082 -88085.8844 -52593.8921 309.6861 -11920.8662 337.7137 454961.7836 -4.4361 -3.9561 SMD 289400 -10.6687 -13.2599 4.08017 0 0 -554.503 PRESSURE: 289400 -11357.4 -228.456 -418.998 -228.456 -11945.3 -39.3804 -399.986 -46.9862 -12883.1 GPRESSURE: 289400 665.814 -135.967 -198.533 -257.087 427.495 -59.5037 -138.819 -186.802 -940.776 PRESSAVG: 289400 545.959 -63.6324 39.5768 -63.6324 506.373 -103.83 58.6198 -106.254 -1083.64 GPRESSAVG: 289400 558.504 -53.9739 22.1895 -57.5686 510.316 -99.6231 50.5947 -113.511 -1094.87 ENERGY: 289400 6354.9831 12178.9523 5111.4893 241.9664 -113397.5179 1230.3089 5.8909 0.0000 35551.2366 -52722.6905 311.4778 -88273.9270 -52527.9064 310.6680 -12061.9197 50.8445 455549.0490 -10.4361 -8.6850 SMD 289500 -10.5407 -13.5043 3.8367 0 0 -470.268 PRESSURE: 289500 -11708.1 35.2394 -24.5476 35.2394 -11325.1 -173.723 -13.0215 -178.296 -12578.5 GPRESSURE: 289500 459.598 -111.157 -13.3074 -112.12 843.684 -110.476 183.489 -61.1604 -673.296 PRESSAVG: 289500 482.014 -79.9528 -61.4653 -79.9528 483.345 -52.1256 -46.7861 -58.6826 -942.42 GPRESSAVG: 289500 474.001 -89.0156 -61.8472 -69.7117 478.341 -60.7051 -35.9733 -58.5708 -934.041 ENERGY: 289500 6338.1715 12255.8900 4996.3706 239.6999 -113003.6014 1156.8362 6.0044 0.0000 35262.1821 -52748.4467 308.9453 -88010.6287 -52557.9906 310.4228 -11870.5752 209.9954 455960.6689 7.6462 6.1004 SMD 289600 -10.3929 -13.5097 4.02993 0 0 -537.744 PRESSURE: 289600 -12215.6 153.731 -298.577 153.731 -11534.1 -357.395 -293.307 -363.775 -13284.1 GPRESSURE: 289600 400.265 -301.544 -159.484 -231.327 811.889 -183.233 -128.31 -135.749 -825.026 PRESSAVG: 289600 357.701 6.7274 40.9258 6.7274 614.498 -82.5786 51.7245 -87.8529 -1097.97 GPRESSAVG: 289600 357.598 1.4769 52.4919 -8.77379 622.928 -75.2774 41.5776 -87.1184 -1094.53 ENERGY: 289600 6431.6209 12269.7941 5019.3522 254.1747 -113041.2631 1002.8140 2.3978 0.0000 35297.2598 -52763.8496 309.2526 -88061.1094 -52579.7417 309.9688 -12344.6161 129.0425 455743.8697 -41.9221 -37.9998 SMD 289700 -10.2214 -13.747 3.62356 0 0 -396.918 PRESSURE: 289700 -12109 -134.643 105.943 -134.643 -11744.8 -399.855 107.848 -405.453 -13470.5 GPRESSURE: 289700 442.131 -22.8501 52.4436 -179.812 505.326 -291.587 -125.177 -278.598 -1212.51 PRESSAVG: 289700 429.519 -51.1434 24.5049 -51.1434 696.574 -214.511 26.3245 -220.871 -1103.87 GPRESSAVG: 289700 430.062 -37.5082 14.7292 -45.0447 689.195 -217.576 25.5968 -212.55 -1100.29 ENERGY: 289700 6418.8536 12276.5192 5029.8938 247.3524 -113016.2600 1079.9310 2.1987 0.0000 35232.5666 -52728.9445 308.6858 -87961.5111 -52538.4857 309.9165 -12441.4164 -88.3527 455573.7839 7.4069 6.3232 SMD 289800 -10.5366 -13.6407 3.59126 0 0 -386.046 PRESSURE: 289800 -12283.6 -143.377 -22.8865 -143.377 -11505 -192.095 -22.8935 -195.674 -13109.9 GPRESSURE: 289800 193.948 -73.6123 43.6259 -6.89197 402.319 -208.74 63.1835 -127.551 -1353.36 PRESSAVG: 289800 388.744 -80.6081 63.8585 -80.6081 742.511 -85.9906 64.6952 -90.8591 -1059.41 GPRESSAVG: 289800 382.203 -78.3419 53.3899 -80.4595 734.592 -85.6579 71.6982 -96.9129 -1067.9 ENERGY: 289800 6427.0481 12340.4165 5111.3581 249.5009 -113054.1550 1045.8976 1.4125 0.0000 35153.5892 -52724.9320 307.9939 -87878.5212 -52540.0775 309.6859 -12299.4979 -252.3657 456038.7998 23.9500 16.2972 SMD 289900 -11.033 -13.9315 3.75985 0 0 -444.962 PRESSURE: 289900 -12040.1 -35.3088 -15.4307 -35.3088 -10880.9 -411.057 -6.0945 -408.076 -13530.5 GPRESSURE: 289900 198.027 -184.251 126.82 -76.8818 743.474 -84.5997 116.757 -167.007 -1465.81 PRESSAVG: 289900 304.405 -56.5726 63.5975 -56.5726 720.85 -203.037 68.2861 -203.25 -1081.27 GPRESSAVG: 289900 312.105 -54.9262 74.7194 -57.7582 719.272 -194.162 59.5859 -202.451 -1082.47 ENERGY: 289900 6397.2654 12359.3360 5074.8525 240.7747 -113198.6926 1047.0863 0.9094 0.0000 35325.6947 -52752.7737 309.5018 -88078.4684 -52566.3606 310.2329 -12150.5031 -174.7681 455911.8463 -18.6716 -17.0300 SMDTITLE: TS CURRENT_POSITION FORCE SMD 290000 -11.8817 -13.7982 3.86119 0 0 -480.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 290000 -11995.8 76.5032 490.877 76.5032 -11486.2 -487.885 507.378 -481.617 -13073.9 GPRESSURE: 290000 119.337 -26.6718 169.604 61.2338 387.665 -305.237 296.472 -324.317 -1012.83 PRESSAVG: 290000 477.147 -85.9287 96.3899 -85.9287 624.716 -153.464 109.186 -150.94 -1059.61 GPRESSAVG: 290000 477.8 -94.211 99.2896 -83.8446 633.626 -162.31 122.198 -138.198 -1059.57 TIMING: 290000 CPU: 6612.89, 0.0229225/step Wall: 6612.89, 0.0229225/step, 36.3577 hours remaining, 175.964844 MB of memory 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 6367.5471 12278.0585 5071.4128 249.5577 -113321.7971 1164.0441 1.6002 0.0000 35493.7963 -52695.7804 310.9746 -88189.5767 -52500.0638 310.6997 -12185.3255 -168.6090 456466.1248 14.0831 17.2847 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 -11.7934 -14.0535 3.81552 0 0 -464.997 PRESSURE: 290100 -11605.1 -208.08 268.522 -208.08 -11423 -474.509 290.041 -471.316 -12495.5 GPRESSURE: 290100 521.28 -180.163 30.5165 -35.2719 707.853 -243.538 -19.5141 -351.025 -613.125 PRESSAVG: 290100 559.802 -58.7348 162.407 -58.7348 481.762 -184.865 180.816 -179.865 -1091.23 GPRESSAVG: 290100 551.671 -55.5631 153.203 -56.2258 488.138 -179.062 174.775 -182.233 -1085.56 ENERGY: 290100 6410.0024 12368.7402 5034.9758 264.3199 -113407.2329 1354.8918 1.9949 0.0000 35259.5561 -52712.7518 308.9223 -87972.3079 -52531.1570 309.9436 -11841.1894 205.3358 456064.8085 -16.5558 -15.2511 SMD 290200 -11.7272 -13.9865 3.89898 0 0 -494.335 PRESSURE: 290200 -11846.4 93.4299 366.314 93.4299 -11268.7 -82.5959 379.064 -83.3905 -12555.8 GPRESSURE: 290200 945.985 135.873 140.684 109.656 857.695 211.073 175.425 -25.6702 -671.003 PRESSAVG: 290200 464.095 -31.9749 175.422 -31.9749 647.563 -94.8039 192.512 -92.2456 -1092.34 GPRESSAVG: 290200 475.858 -33.5738 178.78 -31.6512 646.408 -97.3653 189.696 -98.6323 -1090.98 ENERGY: 290200 6414.4200 12235.4717 5000.7950 257.2074 -113209.1744 1263.4063 1.8859 0.0000 35278.8307 -52757.1574 309.0912 -88035.9881 -52582.7466 310.5236 -11890.3111 377.5592 456017.3717 6.4390 10.4287 SMD 290300 -11.3845 -14.0797 3.87192 0 0 -485.284 PRESSURE: 290300 -12396.5 53.6117 -276.486 53.6117 -12061.6 -266.235 -268.115 -266.543 -12946.7 GPRESSURE: 290300 378.129 75.9289 -187.294 -123.592 256.929 -136.212 -246.073 -100.299 -1057.4 PRESSAVG: 290300 452.606 -26.5489 72.4727 -26.5489 637.992 -145.598 83.4176 -146.466 -1068.97 GPRESSAVG: 290300 451.769 -31.0782 81.0345 -33.919 631.996 -146.643 87.9417 -149.25 -1074.38 ENERGY: 290300 6439.4138 12324.8644 4986.3704 237.6789 -113087.3353 1212.5005 1.6290 0.0000 35135.1816 -52749.6967 307.8326 -87884.8783 -52573.5396 309.6103 -12468.2528 -140.7819 456200.5229 7.2096 3.1276 SMD 290400 -11.1775 -13.5191 3.96863 0 0 -519.229 PRESSURE: 290400 -11589 -101.633 327.523 -101.633 -11395 -375.647 334.82 -368.673 -13012.4 GPRESSURE: 290400 979.863 19.1986 185.192 -128.683 971.577 -319.686 172.883 -216.815 -746.194 PRESSAVG: 290400 509.472 56.976 112.345 56.976 652.482 -105.252 122.955 -100.732 -1199.48 GPRESSAVG: 290400 496.767 66.8596 105.958 52.5424 655.139 -105.618 127.778 -90.5949 -1192.49 ENERGY: 290400 6379.6441 12322.3937 5006.7942 262.2036 -113452.2680 1442.0684 2.1408 0.0000 35155.0520 -52881.9713 308.0067 -88037.0233 -52703.6153 309.7033 -11998.7781 401.7485 455454.1098 -12.5092 -13.5281 SMD 290500 -10.9905 -13.3253 4.33099 0 0 -645.458 PRESSURE: 290500 -11104.5 391.761 164.008 391.761 -11196.1 -136.836 171.114 -121.585 -13005.2 GPRESSURE: 290500 1142.84 244.269 64.8771 338.498 1140.95 -26.7794 252.671 -262.941 -937.791 PRESSAVG: 290500 548.776 -15.8831 99.4447 -15.8831 785.106 -102.082 110.663 -92.5991 -1256.87 GPRESSAVG: 290500 538.482 -24.1236 112.339 -16.7221 786.072 -92.9638 99.4782 -103.075 -1257.48 ENERGY: 290500 6254.5743 12216.6355 5011.5042 239.4405 -113460.6254 1308.7283 2.8976 0.0000 35460.6174 -52966.2275 310.6839 -88426.8448 -52779.3965 309.2319 -11768.6058 448.6663 455177.0609 25.6715 22.3564 SMD 290600 -11.25 -13.69 4.09567 0 0 -564.056 PRESSURE: 290600 -12032.9 13.3151 -129.919 13.3151 -11855.1 -124.633 -127.311 -111.564 -13496.9 GPRESSURE: 290600 147.654 -50.9993 56.9325 119.483 185.271 86.8466 46.1245 -17.2301 -1478.57 PRESSAVG: 290600 384.545 7.45692 68.4334 7.45692 886.569 -114.994 71.9274 -99.8737 -1212.04 GPRESSAVG: 290600 393.621 3.39072 46.6751 22.0548 869.24 -121.1 90.9752 -104.106 -1210.92 ENERGY: 290600 6294.3914 12249.4172 4949.4211 242.7870 -113312.7075 1247.9969 4.5212 0.0000 35356.6125 -52967.5603 309.7726 -88324.1727 -52778.0799 309.4746 -12461.6111 -381.8804 456502.0179 19.6901 17.3149 SMD 290700 -11.5744 -13.827 4.06792 0 0 -554.762 PRESSURE: 290700 -11661 -46.6555 -79.4728 -46.6555 -11602.8 147.388 -78.0712 162.974 -13671.4 GPRESSURE: 290700 144.22 -153.553 178.068 16.879 240.545 29.1257 -139.319 101.943 -1625.21 PRESSAVG: 290700 507.879 101.821 0.0330316 101.821 731.241 -58.5888 -1.22758 -45.4689 -1201.54 GPRESSAVG: 290700 509.095 108.516 18.9142 85.3013 737.138 -61.5059 -15.6536 -34.4539 -1204.81 ENERGY: 290700 6355.3604 12216.9794 4997.0411 243.4613 -112782.4804 833.3440 3.9675 0.0000 35212.3567 -52919.9701 308.5088 -88132.3269 -52734.1253 309.3494 -12311.7219 -413.4823 458053.7544 12.5251 13.8061 SMD 290800 -11.7852 -14.1091 4.00962 0 0 -534.856 PRESSURE: 290800 -11358.3 -6.31136 168.058 -6.31136 -11710.8 334.886 164.181 339.053 -13342.2 GPRESSURE: 290800 351.99 -294.095 184.299 -110.417 381.136 367.885 126.851 188.468 -1241.52 PRESSAVG: 290800 561.38 29.7281 205.981 29.7281 622.37 14.6291 204.39 24.5899 -1221.76 GPRESSAVG: 290800 564.911 22.459 191.75 41.872 628.796 9.66548 205.548 23.6871 -1221.99 ENERGY: 290800 6350.7430 12346.1355 4990.0902 242.7799 -113218.8980 1158.1051 3.2129 0.0000 35307.5798 -52820.2517 309.3431 -88127.8315 -52630.2896 308.9413 -12137.0866 -169.4654 457394.0399 -12.6688 -9.4295 SMD 290900 -11.9069 -14.2865 4.44583 0 0 -686.74 PRESSURE: 290900 -11307.6 48.4209 265.729 48.4209 -11103.9 76.8793 260.33 84.0824 -13119.9 GPRESSURE: 290900 681.081 -70.5662 -64.6998 -163.626 957.648 15.9449 30.825 84.1651 -891.318 PRESSAVG: 290900 593.636 42.6784 139.332 42.6784 627.663 -24.2384 132.192 -17.6083 -1271.44 GPRESSAVG: 290900 601.696 46.3121 134.105 28.956 637.489 -14.2061 132.326 -20.7506 -1268.39 ENERGY: 290900 6392.1282 12325.5499 4909.4646 247.9309 -112973.1201 1063.0963 3.0401 0.0000 35156.5413 -52875.3688 308.0197 -88031.9100 -52699.1324 308.9927 -11843.7932 249.1370 457731.9524 -16.7153 -9.7348 SMD 291000 -12.2776 -14.4057 3.99 0 0 -528.737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 291000 -11171.9 -276.957 896.804 -276.957 -11159.2 -284.904 897.176 -280.045 -13348.6 GPRESSURE: 291000 756.766 -277.346 354.306 -162.524 997.069 -310.528 506.513 -284.854 -1033.87 PRESSAVG: 291000 571.508 -35.7139 171.28 -35.7139 688.353 -50.8596 168.507 -43.8095 -1283.47 GPRESSAVG: 291000 561.7 -47.8165 173.892 -24.7233 684.111 -56.0942 163.726 -39.1795 -1277.16 TIMING: 291000 CPU: 6635.83, 0.0229352/step Wall: 6635.83, 0.0229352/step, 36.3713 hours remaining, 175.964844 MB of memory 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 6385.7734 12162.6432 4992.7922 244.4145 -113374.6583 1409.3248 4.2884 0.0000 35300.8057 -52874.6161 309.2837 -88175.4219 -52693.3508 308.8433 -11893.2537 239.9872 457778.4448 -7.8697 -10.4497 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 -12.0446 -14.5072 3.9536 0 0 -516.436 PRESSURE: 291100 -12126.8 135.456 -103.627 135.456 -11568.4 -83.877 -107.913 -77.2741 -14147.7 GPRESSURE: 291100 337.407 163.603 -260.244 35.153 676.364 -85.716 -122.19 33.9471 -1730.67 PRESSAVG: 291100 530.847 -101.95 100.655 -101.95 722.314 -92.6865 100.608 -88.6259 -1220.96 GPRESSAVG: 291100 534.435 -89.5346 99.6005 -105.893 718.268 -92.003 101.825 -83.7841 -1225.64 ENERGY: 291100 6483.8874 12324.2098 5061.7095 263.3450 -112892.4050 926.4899 5.9047 0.0000 35027.0659 -52799.7930 306.8854 -87826.8588 -52616.5208 309.0688 -12614.3081 -238.9680 458566.9853 10.7321 9.0226 SMD 291200 -12.053 -14.1078 3.8507 0 0 -481.039 PRESSURE: 291200 -11454.8 44.9262 153.462 44.9262 -11463 -307.14 157.315 -291.042 -13466.5 GPRESSURE: 291200 686.966 41.5291 64.6273 133.645 931.522 -85.4058 52.7947 -183.265 -1259.13 PRESSAVG: 291200 538.075 -28.9561 31.8806 -28.9561 671.437 -45.4469 34.0601 -36.3254 -1225.78 GPRESSAVG: 291200 538.068 -22.6597 41.3858 -29.3238 670.626 -45.0971 27.9845 -44.5588 -1233.03 ENERGY: 291200 6458.7558 12228.7603 5074.2316 251.5797 -113108.6850 1072.8558 7.5106 0.0000 35271.9528 -52743.0383 309.0309 -88014.9911 -52562.4851 309.3403 -12128.1405 119.7850 457176.8920 -5.4238 -8.1117 SMD 291300 -12.3233 -14.7055 3.97216 0 0 -523.58 PRESSURE: 291300 -11698.1 -290.523 71.1136 -290.523 -11566.8 -67.7283 72.6333 -52.1685 -13793.2 GPRESSURE: 291300 301.494 -39.519 22.1389 -215.728 394.039 19.0245 -45.4869 -25.9456 -1649.32 PRESSAVG: 291300 594.977 35.2378 149.87 35.2378 763.661 50.8334 150.262 66.804 -1351.07 GPRESSAVG: 291300 585.051 39.7468 154.076 35.9979 763.371 54.702 150.696 64.8315 -1349.69 ENERGY: 291300 6318.7725 12212.3914 4985.9160 263.4657 -113156.4499 979.6499 4.8481 0.0000 35650.7282 -52740.6782 312.3495 -88391.4064 -52553.3595 310.1548 -12352.7140 -317.9278 457047.9342 2.5210 -0.4217 SMD 291400 -12.0717 -14.4278 3.67257 0 0 -419.853 PRESSURE: 291400 -11958 -23.0823 140.326 -23.0823 -11413.2 120.353 148.295 136.947 -13576.1 GPRESSURE: 291400 262.444 -124.798 -51.472 -58.3832 661.905 -112.437 -68.8154 -90.8438 -1107.49 PRESSAVG: 291400 593.464 -48.1159 53.7498 -48.1159 682.739 53.2211 59.5833 68.084 -1306.85 GPRESSAVG: 291400 594.667 -59.1779 40.1295 -51.8781 685.722 45.0077 69.7746 64.3449 -1300.51 ENERGY: 291400 6313.4443 12379.6238 5024.6910 251.7972 -113314.4814 1191.3457 3.4373 0.0000 35407.4333 -52742.7088 310.2179 -88150.1421 -52554.0654 310.2106 -12315.7763 -61.0475 457128.5660 -10.2140 -6.7083 SMD 291500 -11.7507 -14.5958 3.54793 0 0 -376.9 PRESSURE: 291500 -11232.7 -19.4123 260.414 -19.4123 -11327.8 136.875 262.017 146.42 -13690 GPRESSURE: 291500 749.872 52.5813 -170.492 -85.3104 628.085 -62.967 48.6102 138.084 -1416.36 PRESSAVG: 291500 584.567 -114.547 74.2978 -114.547 655.56 -77.5453 79.1754 -62.7769 -1240.38 GPRESSAVG: 291500 597.042 -114.148 85.4565 -119.217 659.515 -74.2714 79.423 -55.1356 -1246.09 ENERGY: 291500 6439.2848 12300.3473 5010.3273 258.4895 -113188.8186 1085.6472 2.8606 0.0000 35335.3702 -52756.4918 309.5865 -88091.8620 -52567.2965 310.5626 -12083.4919 -12.8009 457675.6813 -0.0841 3.4902 SMD 291600 -11.56 -14.5484 3.79993 0 0 -464.79 PRESSURE: 291600 -12570.3 -593.031 326.006 -593.031 -11884 248.289 320.396 251.801 -13489.3 GPRESSURE: 291600 -135.965 -527.2 415.535 -514.931 63.5795 89.2321 206.627 60.0258 -1539.82 PRESSAVG: 291600 466.453 -170.648 177.41 -170.648 675.447 9.83529 171.574 17.4953 -1158.58 GPRESSAVG: 291600 459.347 -165.71 176.636 -152.97 676.324 16.0606 171.754 10.8108 -1159.58 ENERGY: 291600 6465.1914 12279.7229 5023.4674 252.5943 -113186.9426 1040.6890 2.6200 0.0000 35411.2429 -52711.4146 310.2513 -88122.6575 -52522.5106 310.4596 -12647.8425 -537.4035 457618.8822 -5.5594 -7.9712 SMD 291700 -11.7517 -14.249 3.82812 0 0 -474.93 PRESSURE: 291700 -12030.3 9.75332 26.6771 9.75332 -10935.2 -193.019 24.1134 -195.753 -12943.6 GPRESSURE: 291700 728.831 -21.7525 234.104 1.3308 1051.55 -157.118 132.629 -245.068 -1058.32 PRESSAVG: 291700 539.623 -135.025 189.572 -135.025 637.915 35.417 187.156 36.8385 -1194.25 GPRESSAVG: 291700 537.39 -131.168 191.877 -135.547 640.01 34.1099 180.084 35.1067 -1185.98 ENERGY: 291700 6340.1361 12294.1645 5014.7677 246.2631 -113222.9868 1181.4087 2.3600 0.0000 35353.0770 -52790.8097 309.7417 -88143.8867 -52607.8412 309.5569 -11969.6783 240.6872 456703.3831 -5.5722 -2.8590 SMD 291800 -11.9087 -14.2949 3.79177 0 0 -462.649 PRESSURE: 291800 -11907.7 -96.4255 97.459 -96.4255 -11900.6 -137.592 103.373 -134.136 -12734.6 GPRESSURE: 291800 546.283 -258.971 101.905 -93.2389 594.368 -86.8822 201.669 -46.1694 -1040.89 PRESSAVG: 291800 519.107 -119.519 137.874 -119.519 698.688 -26.3544 138.296 -22.8652 -1141.5 GPRESSAVG: 291800 525.439 -126.721 128.488 -125.347 694.592 -27.6952 150.761 -24.3526 -1149.48 ENERGY: 291800 6323.2063 12260.5951 5009.5170 252.5268 -113175.0775 1082.0905 2.3237 0.0000 35489.1389 -52755.6793 310.9338 -88244.8181 -52562.9977 310.1580 -12180.9541 33.2548 456654.9003 25.4328 23.5165 SMD 291900 -11.7809 -14.5689 4.06161 0 0 -556.737 PRESSURE: 291900 -11889.9 -84.9609 211.171 -84.9609 -11999.3 63.9337 224.863 59.0913 -13732.5 GPRESSURE: 291900 545.212 -188.473 10.3427 -211.124 554.382 -27.4328 139.581 29.5957 -1477.77 PRESSAVG: 291900 568.402 -174.828 137.959 -174.828 598.552 31.8318 150.172 29.9596 -1200.7 GPRESSAVG: 291900 564.956 -182.459 141.929 -185.805 597.212 26.8507 137.635 35.5682 -1199.44 ENERGY: 291900 6372.7489 12301.4706 4992.5854 244.0111 -113194.6600 1053.3927 2.2620 0.0000 35451.2652 -52776.9240 310.6019 -88228.1893 -52586.0198 309.9655 -12540.5826 -126.0599 457007.0080 -11.2478 -12.4227 SMD 292000 -11.5558 -14.4446 4.26848 0 0 -628.953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 292000 -11820.4 40.068 119.753 40.068 -11760.8 -124.664 141.463 -124.878 -13619.6 GPRESSURE: 292000 603.391 -123.809 151.725 -94.2666 632.079 -133.734 4.86699 -297.904 -1428.61 PRESSAVG: 292000 649.744 -192.411 16.3844 -192.411 675.649 16.6584 33.2352 16.2439 -1317.94 GPRESSAVG: 292000 645.871 -180.388 11.7501 -189.558 671.297 15.2659 39.33 12.9314 -1309.03 TIMING: 292000 CPU: 6658.78, 0.0229477/step Wall: 6658.78, 0.0229477/step, 36.3849 hours remaining, 175.964844 MB of memory 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 6484.2459 12297.7649 5063.8768 247.6843 -113535.7801 1231.0818 3.3403 0.0000 35434.8265 -52772.9597 310.4579 -88207.7862 -52597.5006 310.9930 -12400.2817 -64.3812 455728.1814 2.4841 2.7115 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 -11.4221 -14.6004 3.78954 0 0 -462.917 PRESSURE: 292100 -12323.6 -237.186 189.125 -237.186 -11956 18.5613 212.873 15.2989 -13813.7 GPRESSURE: 292100 -91.3446 -157.066 25.2058 -109.99 -15.646 -77.0066 181.79 31.7676 -2014.8 PRESSAVG: 292100 499.449 -127.24 83.8989 -127.24 650.465 -26.1332 108.827 -27.8981 -1167.47 GPRESSAVG: 292100 512.996 -132.438 92.1208 -111.317 647.447 -29.8945 109.478 -29.1723 -1184.84 ENERGY: 292100 6489.9819 12389.1541 5039.5213 263.2071 -113048.9902 930.4654 3.0189 0.0000 35119.2141 -52814.4274 307.6927 -87933.6415 -52626.1638 310.0310 -12697.7567 -707.2630 456844.7279 -5.8521 -8.1306 SMD 292200 -11.5044 -14.588 3.89723 0 0 -500.677 PRESSURE: 292200 -11986.6 -91.7648 262.483 -91.7648 -11661.2 -212.12 276.955 -213.268 -13331.5 GPRESSURE: 292200 263.494 -314.241 81.2064 -290.994 416.995 -128.792 135.095 63.6564 -1393.61 PRESSAVG: 292200 544.195 -107.665 204.213 -107.665 526.707 -11.2818 223.567 -17.0514 -1046.62 GPRESSAVG: 292200 533.019 -109.964 184.451 -110.441 529.686 -7.68064 231.966 -17.356 -1044.78 ENERGY: 292200 6426.9642 12160.3038 5063.1508 248.3486 -113314.9934 1151.7012 2.6902 0.0000 35467.9694 -52793.8652 310.7483 -88261.8345 -52607.0322 309.6306 -12326.4369 -237.7066 455794.2178 8.0948 5.9735 LDB: ============= START OF LOAD BALANCING ============== 6672.05 LDB: ============== END OF LOAD BALANCING =============== 6672.05 SMD 292300 -11.1299 -14.6215 3.8291 0 0 -477.355 PRESSURE: 292300 -11651.8 128.522 116.889 128.522 -11641.7 397.572 128.39 396.294 -13252.1 GPRESSURE: 292300 603.146 -69.4805 112.264 -139.279 489.745 300.161 -5.73838 293.576 -1306.71 PRESSAVG: 292300 623.407 -138.505 130.494 -138.505 631.464 78.4131 142.011 79.2502 -1248.01 GPRESSAVG: 292300 629.083 -125.658 143.256 -151.119 636.063 76.7023 132.008 73.2636 -1238.15 ENERGY: 292300 6358.4982 12253.9340 4975.4260 261.8025 -113436.2577 1241.7796 2.4947 0.0000 35452.7233 -52889.5994 310.6147 -88342.3227 -52704.0182 309.3972 -12181.8870 -71.2738 456079.8470 2.2881 8.9995 LDB: ============= START OF LOAD BALANCING ============== 6674.34 LDB: TIME 6674.34 LOAD: AVG 1.55607 MAX 1.60622 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2768 LDB: TIME 6674.34 LOAD: AVG 1.55607 MAX 1.60622 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2768 LDB: ============== END OF LOAD BALANCING =============== 6674.34 SMD 292400 -11.6467 -14.1493 3.97021 0 0 -526.723 PRESSURE: 292400 -11264.8 -147.369 -147.672 -147.369 -11286 442.309 -136.437 442.16 -13158 GPRESSURE: 292400 820.506 -46.4249 -23.7807 -101.118 806.07 213.107 53.3099 91.0823 -1089.26 PRESSAVG: 292400 638.798 -70.0649 126.457 -70.0649 549.587 20.4516 138.66 18.3674 -1229.69 GPRESSAVG: 292400 638.515 -75.7263 129.932 -59.1034 554.721 24.366 133.039 21.5668 -1228.04 ENERGY: 292400 6421.6145 12209.2173 5003.0067 247.4963 -113436.0911 1235.6816 2.1856 0.0000 35474.7330 -52842.1562 310.8075 -88316.8892 -52654.4963 309.7994 -11902.9313 179.1041 456774.9342 -13.7669 -11.6011 SMD 292500 -11.4115 -13.9431 3.91997 0 0 -509.62 PRESSURE: 292500 -11704.6 43.2764 -70.808 43.2764 -11583.3 -224.613 -53.2688 -227.474 -13781.3 GPRESSURE: 292500 539.697 -4.43302 127.004 -14.651 816.689 -245.166 229.376 49.0091 -1429 PRESSAVG: 292500 740.972 32.2729 124.307 32.2729 624.13 42.788 135.896 37.98 -1367.77 GPRESSAVG: 292500 727.356 18.2129 119.198 29.6272 630.132 49.7071 145.49 36.3287 -1370.34 ENERGY: 292500 6465.9372 12286.1542 4997.9427 246.9261 -113385.5234 1147.7907 3.9681 0.0000 35371.4759 -52865.3285 309.9029 -88236.8044 -52685.1035 310.4097 -12356.4200 -24.2044 456349.0859 -0.8894 -4.2851 SMD 292600 -11.6707 -14.0565 3.86638 0 0 -491.349 PRESSURE: 292600 -11606.8 -114.763 110.608 -114.763 -12224.4 -152.645 132.452 -159.133 -13461.4 GPRESSURE: 292600 653.549 -56.1143 111.462 50.4833 114.974 -35.4205 278.347 89.6779 -1449.59 PRESSAVG: 292600 589.376 -25.4801 -4.42558 -25.4801 597.605 -16.3622 18.0239 -19.3903 -1268.5 GPRESSAVG: 292600 606.938 -12.9176 -0.532688 -28.5187 584.979 -22.1067 17.1922 -7.34393 -1273.12 ENERGY: 292600 6344.6768 12275.8396 4976.9805 251.5356 -113112.2748 940.2033 4.2159 0.0000 35386.5972 -52932.2259 310.0354 -88318.8231 -52741.2865 309.9186 -12430.8663 -227.0231 457078.4047 -27.1724 -27.0695 SMD 292700 -12.0846 -14.0348 3.82179 0 0 -476.205 PRESSURE: 292700 -11946.4 -144.308 70.8184 -144.308 -11910.7 -78.007 90.9742 -78.2475 -13290.1 GPRESSURE: 292700 329.392 81.2104 139.313 85.1457 430.09 104.875 212.492 -18.6103 -1236.73 PRESSAVG: 292700 634.556 80.1263 -44.2667 80.1263 535.084 -10.697 -22.617 -15.7856 -1120.23 GPRESSAVG: 292700 636.122 71.5699 -55.5876 82.4614 535.263 -9.71464 -24.9537 -17.153 -1119.63 ENERGY: 292700 6433.4462 12253.7719 5018.9540 263.6368 -113242.0830 982.7675 3.3790 0.0000 35342.9298 -52943.1978 309.6528 -88286.1276 -52759.1618 309.6231 -12382.4129 -159.0836 456862.2676 16.4714 17.2518 SMD 292800 -11.6059 -14.3822 4.10854 0 0 -576.168 PRESSURE: 292800 -11802.1 84.0615 -77.3606 84.0615 -11880.3 34.6937 -60.7281 35.526 -12723.2 GPRESSURE: 292800 545.556 125.94 -0.277606 21.9218 436.047 -50.0438 149.176 142.864 -817.553 PRESSAVG: 292800 611.875 53.5709 -88.2647 53.5709 451.058 84.9878 -71.5738 83.7319 -1137.58 GPRESSAVG: 292800 607.363 64.4399 -81.2486 48.1946 443.891 88.5156 -73.5953 71.0819 -1133.03 ENERGY: 292800 6482.3697 12257.6081 4982.9756 250.8945 -113733.7195 1294.6135 3.1964 0.0000 35601.3289 -52860.7327 311.9167 -88462.0616 -52674.7492 310.8957 -12135.1895 54.6832 455791.9932 -24.8816 -27.2591 SMD 292900 -11.4234 -14.3656 3.82024 0 0 -476.361 PRESSURE: 292900 -11428.3 -69.8594 58.43 -69.8594 -11756.5 -70.1958 71.217 -72.2522 -12391.4 GPRESSURE: 292900 638.518 -136.071 49.7006 -32.7331 644.491 -98.5878 5.70749 -12.7297 -649.183 PRESSAVG: 292900 587.968 23.3605 -75.3044 23.3605 552.655 -29.5113 -60.8189 -27.723 -1157.06 GPRESSAVG: 292900 584.989 6.03242 -71.4249 19.413 564.263 -26.9043 -69.1569 -25.2733 -1157.23 ENERGY: 292900 6434.6085 12225.5973 5012.0551 258.1054 -113463.3509 1131.5290 2.1858 0.0000 35540.8598 -52858.4100 311.3869 -88399.2698 -52666.6631 310.8059 -11858.7502 211.2757 456413.4918 -5.4788 -2.6579 SMD 293000 -11.3142 -13.7732 3.79196 0 0 -466.884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 293000 -11418.6 20.1201 12.1619 20.1201 -11226.1 -311.354 23.4629 -313.099 -12821.7 GPRESSURE: 293000 778.295 86.9923 -72.7946 257.965 720.42 -198.257 2.71941 -167.95 -813.373 PRESSAVG: 293000 503.781 39.506 -111.094 39.506 503.527 -25.5911 -98.3928 -25.2768 -979.844 GPRESSAVG: 293000 512.359 47.3664 -119.937 34.2689 504.776 -25.3377 -97.1501 -18.6601 -982.734 TIMING: 293000 CPU: 6681.67, 0.0228922/step Wall: 6681.67, 0.0228922/step, 36.2906 hours remaining, 175.964844 MB of memory 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 6462.2272 12245.8333 5059.4895 242.1399 -113123.2298 1151.3365 1.0522 0.0000 35130.2580 -52830.8931 307.7895 -87961.1511 -52645.0268 310.0912 -11822.1246 228.4474 456914.4557 9.1548 11.4671 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 -11.511 -13.6584 3.79512 0 0 -468.331 PRESSURE: 293100 -11433.6 -219.95 -113.794 -219.95 -11945.8 273.136 -101.343 276.347 -13310.9 GPRESSURE: 293100 651.573 70.8683 -145.622 -157.191 401.939 69.2739 4.81917 119.063 -1279.6 PRESSAVG: 293100 511.637 -55.1122 -56.1604 -55.1122 605.009 10.2827 -43.4074 11.9633 -1165.66 GPRESSAVG: 293100 502.895 -47.9798 -57.7935 -37.6833 606 7.02438 -34.733 11.0776 -1160.45 ENERGY: 293100 6390.5770 12385.6910 4982.8569 246.6837 -113344.4204 1162.3283 1.5558 0.0000 35368.2757 -52806.4519 309.8748 -88174.7276 -52618.0879 309.2117 -12230.0931 -75.3631 456842.0185 -16.3367 -17.1852 SMD 293200 -11.665 -14.108 4.07865 0 0 -567.176 PRESSURE: 293200 -11629.1 -240.014 -282.828 -240.014 -11719.9 -15.2029 -275.432 -14.5656 -13463.8 GPRESSURE: 293200 424.607 -141.119 -117.401 -192.584 496.727 -152.493 -10.715 -121.53 -1447.01 PRESSAVG: 293200 652.071 -35.3455 -89.257 -35.3455 546.229 0.4425 -81.2807 0.627736 -1152.51 GPRESSAVG: 293200 655.039 -37.2958 -78.8517 -35.9772 536.994 -1.69023 -80.5712 -3.61489 -1154.34 ENERGY: 293200 6406.9706 12406.0271 5003.2203 237.1973 -113384.6908 1253.7966 1.6611 0.0000 35198.6033 -52877.2145 308.3883 -88075.8178 -52689.2418 310.1733 -12270.9063 -175.2243 455599.8780 15.2639 12.5659 SMD 293300 -12.1281 -14.3466 4.21336 0 0 -614.318 PRESSURE: 293300 -11567 -387.292 78.6313 -387.292 -11442 90.5543 90.9009 96.5705 -13575.8 GPRESSURE: 293300 510.545 -133.283 -74.931 -147.972 408.232 147.668 105.505 245.846 -1403.03 PRESSAVG: 293300 620.582 -20.4114 4.98477 -20.4114 676.411 -3.58417 17.7137 -0.18304 -1176.81 GPRESSAVG: 293300 608.257 -24.2134 2.08914 -27.3848 668.372 -0.976014 10.5979 -4.04939 -1174.99 ENERGY: 293300 6428.6124 12440.0862 4988.1141 241.6130 -112960.6326 902.8098 2.6666 0.0000 35098.4301 -52858.3004 307.5106 -87956.7305 -52673.9521 309.7710 -12194.9102 -161.4190 456720.7120 40.0609 33.8784 SMD 293400 -11.6021 -14.2349 3.66291 0 0 -423.445 PRESSURE: 293400 -11600.8 -183.03 -171.393 -183.03 -10988.7 -181.308 -156.404 -188.691 -13397.1 GPRESSURE: 293400 617.688 31.7018 -118.632 -138.499 893.753 -28.3703 -16.7452 54.3832 -1120.92 PRESSAVG: 293400 592.465 -106.714 35.9854 -106.714 594.301 5.05024 49.6323 4.81205 -1322.77 GPRESSAVG: 293400 603.234 -107.921 35.0846 -102.803 598.201 -0.810433 49.8781 20.65 -1318.97 ENERGY: 293400 6402.9938 12252.5327 5057.1735 262.4474 -113547.1070 1297.4148 4.8831 0.0000 35277.9151 -52991.7466 309.0832 -88269.6617 -52805.8404 309.8758 -11995.5150 130.1734 455073.9235 -45.3362 -39.1791 SMD 293500 -11.857 -14.5355 3.76893 0 0 -460.621 PRESSURE: 293500 -11697.8 -189.162 361.632 -189.162 -11579.7 -158.412 371.36 -155.314 -14013.1 GPRESSURE: 293500 193.444 32.3222 223.605 79.0629 397.162 -306.203 307.663 -119.639 -1616.28 PRESSAVG: 293500 562.293 -118.327 112.786 -118.327 694.96 76.533 122.934 76.9382 -1277.17 GPRESSAVG: 293500 565.331 -120.202 111.682 -112.46 700.305 82.3851 123.942 62.6301 -1282.79 ENERGY: 293500 6330.8952 12291.9848 5012.5501 252.6909 -113439.5480 1110.6559 2.8745 0.0000 35414.3270 -53023.5696 310.2783 -88437.8965 -52825.6855 309.9183 -12430.2244 -341.8929 456166.5268 -6.6397 -5.7170 SMD 293600 -11.5783 -13.9564 3.65972 0 0 -423.032 PRESSURE: 293600 -11891.7 -84.3384 -81.3155 -84.3384 -11755.7 369.233 -68.2366 366.458 -13945 GPRESSURE: 293600 209.349 -139.903 -56.0519 -189.201 395.623 20.0049 13.0034 283.122 -1202.57 PRESSAVG: 293600 548.25 -135.206 32.6187 -135.206 628.057 15.9488 43.6984 14.8506 -1155.35 GPRESSAVG: 293600 540.548 -117.196 33.1859 -140.749 636.007 7.15823 51.4106 40.8269 -1152.61 ENERGY: 293600 6425.3566 12197.7752 5013.6191 252.6491 -113394.0017 1063.2040 4.0962 0.0000 35403.0612 -53034.2402 310.1796 -88437.3014 -52850.7578 309.7401 -12530.7757 -199.1979 455347.8014 6.9864 7.9815 SMD 293700 -11.369 -13.8893 4.01957 0 0 -548.388 PRESSURE: 293700 -11283.4 -50.1234 -100.342 -50.1234 -11089.5 -81.8092 -94.6893 -79.1033 -13187.3 GPRESSURE: 293700 1276.77 -100.827 -187.469 -132.786 1250.14 -92.7187 -90.0729 -135.666 -709.056 PRESSAVG: 293700 524.41 -99.2442 -88.2096 -99.2442 782.753 -22.3112 -78.5444 -21.7134 -1245.9 GPRESSAVG: 293700 531.866 -115.642 -90.8213 -94.3147 775.333 -28.3393 -84.8021 -31.7708 -1244.68 ENERGY: 293700 6516.9212 12353.2129 5022.9764 243.7893 -113788.9052 1501.9072 1.1617 0.0000 35017.8973 -53131.0392 306.8050 -88148.9365 -52952.3062 309.5260 -11853.4037 605.9535 454241.8333 20.4202 20.8387 SMD 293800 -11.2077 -13.8724 3.69496 0 0 -435.965 PRESSURE: 293800 -11929.1 -201.843 -184.203 -201.843 -11738.8 163.953 -173.009 172.065 -13621.5 GPRESSURE: 293800 438.279 -5.61272 -249.947 90.5218 674.43 116.432 -55.7382 -26.9883 -1377.91 PRESSAVG: 293800 624.839 -145.073 -85.9543 -145.073 686.606 -40.9419 -80.1862 -31.8508 -1304.27 GPRESSAVG: 293800 621.488 -138.76 -80.2674 -147.365 685.172 -32.1353 -85.6907 -27.9411 -1312.07 ENERGY: 293800 6360.3306 12270.6508 5011.9902 278.5304 -113605.8265 1117.0487 1.4249 0.0000 35329.9515 -53235.8995 309.5391 -88565.8510 -53043.4211 308.9202 -12429.7807 -88.3998 455015.4451 2.3909 -1.8027 SMD 293900 -11.3854 -14.3183 3.76716 0 0 -461.397 PRESSURE: 293900 -11352.1 -18.6131 267.974 -18.6131 -11065.4 370.045 282.079 372.307 -13098.9 GPRESSURE: 293900 817.843 101.59 156.994 110.169 1177.15 170.719 192.608 399.766 -954.05 PRESSAVG: 293900 568.127 -121.28 -19.3541 -121.28 767.398 -104.431 -7.53488 -98.9157 -1395.5 GPRESSAVG: 293900 567.278 -123.668 -14.474 -133.021 769.91 -92.5411 -4.07337 -109.91 -1394.48 ENERGY: 293900 6388.0995 12366.9760 5025.8890 238.0621 -113704.0894 1302.4418 1.5151 0.0000 35164.7670 -53216.3389 308.0918 -88381.1059 -53029.7678 308.7818 -11838.8050 346.9797 454555.7643 -19.9915 -19.0981 SMD 294000 -11.301 -14.2092 3.87253 0 0 -498.348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 294000 -11937.3 -104.4 -16.9291 -104.4 -11381.9 128.308 -0.196846 127.499 -13524.6 GPRESSURE: 294000 350.948 -40.6591 -179.093 -55.0082 571.967 130.498 41.9289 173.655 -1464.94 PRESSAVG: 294000 600.157 -65.1987 86.1152 -65.1987 709.499 -62.3776 102.171 -60.7722 -1281.73 GPRESSAVG: 294000 601.207 -62.7512 82.1212 -63.9146 704.053 -69.9983 111.437 -56.5014 -1277 TIMING: 294000 CPU: 6704.44, 0.0227673/step Wall: 6704.44, 0.0227673/step, 36.0861 hours remaining, 175.964844 MB of memory 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 6433.2689 12297.4234 4993.6462 241.1841 -113581.5975 1179.4636 1.8201 0.0000 35362.9568 -53071.8345 309.8282 -88434.7912 -52889.3857 309.0276 -12281.2564 -180.6757 455110.6401 9.3096 9.4208 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 -11.4547 -14.9674 3.93695 0 0 -521.075 PRESSURE: 294100 -11439.4 -254.484 -16.0509 -254.484 -11160.5 -215.715 -8.09048 -202.574 -13665.4 GPRESSURE: 294100 908.905 -329.634 175.497 -301.111 1040.11 -49.9694 225.098 -171.954 -1304.02 PRESSAVG: 294100 520.168 -78.3497 91.6364 -78.3497 721.806 -5.78704 103.705 -1.11487 -1255.35 GPRESSAVG: 294100 519.171 -81.8736 81.3669 -76.4389 728.058 -5.38131 99.8931 0.0990208 -1253.93 ENERGY: 294100 6438.6737 12232.8368 5057.2000 247.5049 -113790.3671 1486.1121 1.1148 0.0000 35302.7586 -53024.1661 309.3008 -88326.9247 -52834.9400 309.3752 -12088.4274 214.9984 453602.2323 -4.4587 -2.2352 SMD 294200 -11.7729 -14.8179 3.86481 0 0 -496.363 PRESSURE: 294200 -11494.1 -36.4905 -37.8392 -36.4905 -11134.5 -1.17877 -32.4643 13.9983 -12979.1 GPRESSURE: 294200 926.539 -115.031 -28.593 -3.7734 822.988 -3.8387 69.0228 38.4927 -901.712 PRESSAVG: 294200 459.018 -70.3929 -22.1607 -70.3929 783.027 -52.8342 -13.9812 -39.6487 -1277.63 GPRESSAVG: 294200 460.111 -66.0181 -11.6946 -61.3661 781.114 -44.1052 -13.0438 -52.4821 -1279.29 ENERGY: 294200 6340.8602 12274.5943 5017.2919 269.2488 -113520.7641 1238.3778 1.3809 0.0000 35283.0041 -53096.0060 309.1277 -88379.0102 -52907.4321 309.4824 -11869.2303 282.6052 454335.9209 -11.8628 -12.6888 SMD 294300 -11.5938 -14.51 3.99128 0 0 -540.645 PRESSURE: 294300 -11839.9 -374.272 115.951 -374.272 -10726.5 -165.22 125.766 -158.812 -13741.9 GPRESSURE: 294300 724.529 -38.3256 28.2299 -143.052 1211.55 -288.643 -13.8732 -103.251 -1427.62 PRESSAVG: 294300 474.359 -144.007 22.8049 -144.007 718.636 -70.4917 32.2681 -61.2874 -1273.92 GPRESSAVG: 294300 481.717 -134.615 18.8056 -150.91 718.666 -70.8891 33.2999 -54.5336 -1275.38 ENERGY: 294300 6479.8825 12348.1441 5015.9486 262.4922 -113373.5036 1186.9787 1.1281 0.0000 35007.6589 -53071.2705 306.7153 -88078.9294 -52891.7155 308.8440 -12102.7451 169.4845 454350.0758 -26.9737 -24.9993 SMD 294400 -11.7322 -14.3918 4.14298 0 0 -593.69 PRESSURE: 294400 -12087.2 -266.174 233.866 -266.174 -11590.8 -2.70111 253.838 -1.68398 -13801.5 GPRESSURE: 294400 550.156 -113.448 356.38 53.9203 517.45 11.9333 397.474 -171.525 -1422.63 PRESSAVG: 294400 567.505 -123.539 33.0077 -123.539 753.335 -73.1633 46.3748 -70.7561 -1238.7 GPRESSAVG: 294400 558.156 -125.789 33.0703 -116.299 754.817 -74.2515 35.0078 -72.5441 -1239.71 ENERGY: 294400 6507.4182 12160.0354 5055.2528 242.2909 -113448.1364 1211.4061 2.1948 0.0000 35167.6453 -53101.8928 308.1170 -88269.5382 -52916.6634 309.1648 -12493.1450 -118.3402 454779.5650 27.3816 24.4207 SMD 294500 -11.4031 -14.4384 4.02228 0 0 -552.109 PRESSURE: 294500 -11678.9 -38.6656 -137.97 -38.6656 -11229.3 -478.6 -124.153 -477.286 -13383.4 GPRESSURE: 294500 619.842 29.9967 -118.201 65.9251 641.207 -99.0373 -64.9224 -282.66 -1184.35 PRESSAVG: 294500 632.336 -103.927 119.008 -103.927 726.425 -97.5732 133.411 -92.8674 -1316.47 GPRESSAVG: 294500 635.343 -115.731 119.826 -106.271 720.46 -101.625 139.617 -88.0139 -1321.65 ENERGY: 294500 6390.7491 12237.2656 5060.6084 280.3026 -113644.4426 1111.3849 3.6963 0.0000 35506.6484 -53053.7873 311.0872 -88560.4357 -52862.4061 308.9748 -12097.2098 25.5676 455355.8344 14.0966 11.3857 SMD 294600 -11.4467 -13.8993 4.12966 0 0 -589.759 PRESSURE: 294600 -11708.5 -291.366 488.629 -291.366 -11244.9 -207.244 485.668 -206.547 -13401.9 GPRESSURE: 294600 578.678 -355.555 222.605 -256.877 719.39 -196.389 188.621 -236.701 -1283.71 PRESSAVG: 294600 592.411 -203.03 129.683 -203.03 494.405 -115.89 139.401 -112.54 -1212.01 GPRESSAVG: 294600 595.965 -201.597 130.131 -204.657 500.111 -113.677 134.049 -120.201 -1216.42 ENERGY: 294600 6464.2446 12331.1172 5121.0914 237.4267 -113658.5107 1258.7546 1.3108 0.0000 35166.7032 -53077.8622 308.1088 -88244.5654 -52894.6534 309.5633 -12118.4274 4.7851 455637.0684 -41.7305 -40.1139 SMD 294700 -11.5487 -14.0731 4.18979 0 0 -610.993 PRESSURE: 294700 -11774.1 -109.624 98.419 -109.624 -11703.7 -188.501 108.591 -190.212 -12659.4 GPRESSURE: 294700 833.894 -353.174 -73.9929 -79.1338 527.82 -104.349 6.31283 9.98003 -1120.29 PRESSAVG: 294700 631.119 -179.4 84.3172 -179.4 601.968 -175.419 87.4976 -176.205 -1167.79 GPRESSAVG: 294700 625.575 -168.988 84.5266 -180.226 606.923 -168.287 92.4527 -174.502 -1158.9 ENERGY: 294700 6391.0813 12221.1913 5049.6358 231.6904 -113506.7978 1305.5828 1.6357 0.0000 35260.2369 -53045.7435 308.9283 -88305.9804 -52861.2356 308.6699 -12045.7308 80.4747 455655.7496 21.7657 24.5316 SMD 294800 -11.2068 -14.4959 4.26114 0 0 -636.128 PRESSURE: 294800 -11670.1 364.936 36.3663 364.936 -11682.9 392.258 55.8582 393.659 -13227.9 GPRESSURE: 294800 474.533 161.977 47.1838 160.609 533.77 421.28 143.078 68.2306 -1446.37 PRESSAVG: 294800 556.489 -77.6118 5.91259 -77.6118 623.437 -55.3908 20.6065 -55.2579 -1214.25 GPRESSAVG: 294800 556.654 -78.0649 -4.46005 -85.2063 621.074 -67.8637 33.1545 -48.9415 -1217.21 ENERGY: 294800 6344.6763 12286.6790 5044.3703 243.9882 -113381.6645 1151.2748 2.1397 0.0000 35131.8999 -53176.6363 307.8039 -88308.5362 -52990.6964 308.4405 -12193.6382 -146.0240 456816.2590 -11.4397 -13.1615 SMD 294900 -11.4318 -14.2542 3.99579 0 0 -544.293 PRESSURE: 294900 -11437.8 196.572 -13.5423 196.572 -11776.8 -26.9909 5.06637 -26.7002 -13539.6 GPRESSURE: 294900 602.954 -51.8106 36.4347 222.409 601.01 -12.23 105.405 59.5915 -1574.01 PRESSAVG: 294900 564.375 15.6802 -9.73855 15.6802 582.453 33.3578 8.09395 34.2729 -1148.01 GPRESSAVG: 294900 559.542 5.99806 0.869896 30.237 582.73 33.5446 -5.73668 28.897 -1140.65 ENERGY: 294900 6414.7148 12181.0709 5079.1573 226.1054 -113123.0878 973.8633 1.9925 0.0000 35061.1714 -53185.0121 307.1842 -88246.1835 -52997.0699 307.9654 -12251.3874 -123.3474 457002.1603 -0.3954 0.5421 SMD 295000 -11.7486 -14.6184 3.79402 0 0 -474.549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 295000 -11519.3 137.194 -37.3744 137.194 -11745.2 110.535 -14.648 112.415 -12456.7 GPRESSURE: 295000 662.179 128.404 77.1717 20.0095 868.271 145.823 118.136 250.862 -681.638 PRESSAVG: 295000 493.095 -8.76234 81.516 -8.76234 646.196 -62.637 99.3659 -64.0211 -1075.2 GPRESSAVG: 295000 506.051 -10.1245 66.9414 -11.0943 645.743 -58.6689 101.869 -58.7738 -1079.36 TIMING: 295000 CPU: 6727.21, 0.0227684/step Wall: 6727.21, 0.0227684/step, 36.0816 hours remaining, 175.964844 MB of memory 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 6332.9895 12208.3253 5072.9874 225.8816 -113747.3457 1414.9202 2.4287 0.0000 35297.2375 -53192.5755 309.2524 -88489.8130 -53007.8557 308.4260 -11907.0923 282.9373 455087.7991 21.3628 24.1447 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 -11.7112 -14.4112 3.7517 0 0 -460.194 PRESSURE: 295100 -12107.6 311.906 -93.2711 311.906 -11795.6 -70.5314 -74.7896 -61.082 -12634.2 GPRESSURE: 295100 400.05 161.978 143.017 117.778 661.511 -48.1778 104.728 -174.519 -754.382 PRESSAVG: 295100 531.901 -67.2018 -9.07696 -67.2018 482.384 34.0281 13.0789 39.8482 -1139.76 GPRESSAVG: 295100 525.444 -59.5084 10.3974 -72.8347 483.069 29.6805 10.2422 43.6679 -1141.64 ENERGY: 295100 6340.1898 12158.1057 5070.7665 249.3234 -113481.5390 1377.6904 2.2280 0.0000 35196.7079 -53086.5272 308.3717 -88283.2351 -52898.3674 308.2676 -12179.1263 102.3930 455593.5861 -41.8248 -44.3760 SMD 295200 -11.4693 -14.2491 3.85678 0 0 -497.046 PRESSURE: 295200 -11786.8 -343.233 320.599 -343.233 -11508.2 -58.7947 332.025 -58.0677 -12406 GPRESSURE: 295200 765.737 -88.29 411.605 -192.357 906.794 -203.938 204.398 -74.8112 -520.276 PRESSAVG: 295200 500.19 -60.0671 80.5766 -60.0671 546.972 -45.3911 92.782 -41.1236 -1017.16 GPRESSAVG: 295200 509.246 -76.1835 71.5487 -50.4666 542.579 -38.231 96.4995 -62.6954 -1014.04 ENERGY: 295200 6353.7344 12238.4321 5035.8620 249.5446 -113891.7597 1437.5710 3.2051 0.0000 35419.1402 -53154.2703 310.3205 -88573.4105 -52968.5432 309.3890 -11900.3421 384.0850 455581.3681 10.0023 12.5943 SMD 295300 -11.3871 -14.1385 4.05882 0 0 -567.58 PRESSURE: 295300 -11219.8 177.47 -143.332 177.47 -11879 -442.303 -123.667 -442.627 -13286.5 GPRESSURE: 295300 724.677 -3.46008 -123.015 62.6109 345.262 -330.062 -84.8654 -207.182 -1268.37 PRESSAVG: 295300 623.055 -152.363 56.9189 -152.363 423.867 -75.6216 73.6986 -76.8791 -1114.99 GPRESSAVG: 295300 612.952 -131.262 68.4139 -162.645 425.478 -95.4969 69.6341 -51.7469 -1109.9 ENERGY: 295300 6325.1623 12354.3055 5045.0597 229.9986 -113603.6954 1266.4750 5.3305 0.0000 35226.2818 -53151.0819 308.6308 -88377.3637 -52958.3073 309.7113 -12128.4101 -66.1439 455982.8586 -22.6882 -23.8216 SMD 295400 -11.1996 -14.1602 3.70265 0 0 -444.196 PRESSURE: 295400 -11480.4 414.431 -287.334 414.431 -11903.4 -230.786 -271.298 -228.184 -12878.7 GPRESSURE: 295400 785.189 115.839 -202.437 272.328 395.305 79.6902 -223.343 -32.195 -1032.62 PRESSAVG: 295400 584.482 -28.3818 100.015 -28.3818 495.49 -113.011 117.871 -111.234 -991.299 GPRESSAVG: 295400 580.017 -33.8602 103.569 -25.516 490.603 -101.722 111.622 -108.821 -995.067 ENERGY: 295400 6330.7983 12206.9798 5050.1534 265.7434 -113536.3464 1224.5693 5.4858 0.0000 35160.2859 -53292.3303 308.0526 -88452.6162 -53107.2310 308.2696 -12087.4909 49.2901 455800.8999 29.5576 25.1843 SMD 295500 -11.1509 -14.0307 3.73526 0 0 -455.872 PRESSURE: 295500 -11428.2 14.2394 -173.37 14.2394 -11407.1 -391.987 -160.418 -391.88 -12572 GPRESSURE: 295500 781.142 -80.5258 -1.67669 -121.872 757.119 -261.781 -29.3099 -203.571 -499.058 PRESSAVG: 295500 474.642 21.2744 -30.9824 21.2744 522.687 -111.673 -16.1033 -113.35 -1028.78 GPRESSAVG: 295500 485.087 20.1014 -41.3234 14.3499 521.457 -113.622 -13.4589 -129.938 -1028.25 ENERGY: 295500 6312.9823 12154.3881 5047.5475 221.4824 -113668.6671 1474.5733 5.3523 0.0000 35086.4609 -53365.8803 307.4057 -88452.3412 -53187.2567 307.6613 -11802.4391 346.4007 455652.1915 -10.4849 -7.2358 SMD 295600 -11.4131 -13.8639 4.25359 0 0 -636.284 PRESSURE: 295600 -11938.3 15.9833 -78.3036 15.9833 -12321.4 -171.74 -58.9341 -168.645 -13244.6 GPRESSURE: 295600 355.038 -37.5235 111.084 -169.908 171.775 -64.7639 124.191 -46.0016 -1240.31 PRESSAVG: 295600 589.241 0.638856 22.1122 0.638856 487.228 -149.318 36.3687 -146.169 -1110.91 GPRESSAVG: 295600 584.574 -7.43476 24.3288 11.469 491.954 -153.166 39.9068 -143.642 -1110.49 ENERGY: 295600 6377.9935 12185.5477 5000.7910 248.2576 -113280.0995 1146.0453 4.4609 0.0000 34983.0925 -53333.9109 306.5001 -88317.0034 -53145.4469 308.0234 -12501.4182 -237.8331 457721.6558 -11.4799 -11.3210 SMD 295700 -11.2629 -13.9704 4.23915 0 0 -631.617 PRESSURE: 295700 -12755.2 56.7876 -146.225 56.7876 -11662.8 -604.299 -127.519 -598.136 -12854 GPRESSURE: 295700 -224.862 -256.757 9.44906 -219.432 586.467 -308.946 112.701 -365.766 -1147.8 PRESSAVG: 295700 422.325 -25.3946 44.8816 -25.3946 560.508 -219.508 62.5652 -214.467 -980.636 GPRESSAVG: 295700 426.253 -20.7069 43.9165 -28.4253 561.344 -218.427 63.3154 -206.628 -983.48 ENERGY: 295700 6335.3994 12132.9713 5084.0761 247.9152 -113099.0769 909.4354 2.7979 0.0000 35018.7250 -53367.7566 306.8123 -88386.4816 -53176.4998 307.2303 -12424.0326 -262.0640 457333.4050 0.7326 1.3723 SMD 295800 -11.2681 -13.8395 4.02294 0 0 -556.854 PRESSURE: 295800 -12505.6 73.3135 28.1366 73.3135 -11283.3 -260.425 45.737 -260.587 -13278 GPRESSURE: 295800 48.387 -61.0507 49.0178 -150.974 826.362 -371.985 6.82719 -297.334 -1546.58 PRESSAVG: 295800 503.818 -55.8278 66.3036 -55.8278 650.537 -157.076 85.8142 -153.693 -1218.49 GPRESSAVG: 295800 504.411 -53.6171 72.3586 -52.5107 651.935 -152.574 84.5123 -150.884 -1213.37 ENERGY: 295800 6418.1881 12239.5911 5022.7002 254.2719 -113385.2372 1162.1698 2.3715 0.0000 35002.7062 -53283.2384 306.6719 -88285.9446 -53097.9821 307.2284 -12355.6413 -223.9438 456404.4818 -21.3797 -19.0065 SMD 295900 -11.1694 -13.9697 4.23513 0 0 -630.913 PRESSURE: 295900 -11153.4 81.9816 98.0674 81.9816 -11773.2 -17.5628 112.119 -15.3203 -12922.9 GPRESSURE: 295900 1238.09 122.874 130.649 42.9083 770.026 -128.877 329.914 -63.6602 -713.665 PRESSAVG: 295900 456.173 -27.1823 32.8694 -27.1823 562.463 -212.046 48.9075 -214.026 -1040.87 GPRESSAVG: 295900 456.322 -25.9057 23.7935 -26.0234 562.36 -213.706 53.1198 -216.685 -1040.41 ENERGY: 295900 6356.2728 12086.4217 4989.2367 255.0985 -113643.4841 1300.5502 2.3941 0.0000 35285.6024 -53367.9078 309.1505 -88653.5102 -53180.6632 307.8040 -11949.8337 431.4846 455854.2315 -7.4111 -7.2442 SMD 296000 -11.2966 -14.0733 4.02143 0 0 -557.023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 296000 -12266.6 9.16394 199.305 9.16394 -11946.9 173.724 212.585 171.875 -13759 GPRESSURE: 296000 338.097 -5.4479 52.033 -136.934 318.255 168.057 71.8354 179.75 -1526.26 PRESSAVG: 296000 556.857 -7.31173 -3.81758 -7.31173 570.298 35.1218 10.1986 36.6693 -1097.26 GPRESSAVG: 296000 547.368 -8.97028 -3.3198 -13.2966 566.134 34.407 -0.957145 26.9146 -1093.51 TIMING: 296000 CPU: 6750.05, 0.0228421/step Wall: 6750.05, 0.0228421/step, 36.1921 hours remaining, 175.964844 MB of memory 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 6285.2821 12074.2744 4978.9763 259.6775 -113142.9230 1126.4460 2.3306 0.0000 35005.7928 -53410.1432 306.6990 -88415.9360 -53218.5190 307.0103 -12657.4837 -289.9706 456265.9295 9.9636 6.6631 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 -11.1475 -14.2752 4.15646 0 0 -604.28 PRESSURE: 296100 -12275.6 15.7318 -59.1598 15.7318 -11464.3 -55.9027 -37.5244 -54.084 -13427.9 GPRESSURE: 296100 299.841 56.0704 56.7585 7.46878 697.781 31.0606 -79.9435 80.504 -1159.96 PRESSAVG: 296100 553.583 -57.771 -107.114 -57.771 571.885 25.9427 -89.1938 25.9451 -1056.16 GPRESSAVG: 296100 554.46 -55.106 -106.341 -50.2836 574.968 33.9043 -72.7997 39.1054 -1070.78 ENERGY: 296100 6356.6239 12221.6154 4968.1362 235.9966 -113479.0103 1289.3627 5.0106 0.0000 35012.8150 -53389.4498 306.7605 -88402.2648 -53207.3906 307.5816 -12389.2655 -54.1117 456054.1530 23.1036 19.5483 SMD 296200 -11.3941 -14.0904 4.13483 0 0 -597.113 PRESSURE: 296200 -11157.4 47.7664 -44.9008 47.7664 -11121.7 280.508 -21.5053 272.088 -13333.2 GPRESSURE: 296200 882.903 -229.846 4.71729 63.8658 759.938 237.304 -169.294 141.937 -1102.52 PRESSAVG: 296200 528.328 4.64074 -26.9151 4.64074 659.255 37.9424 -3.29255 32.3675 -1125.84 GPRESSAVG: 296200 529.897 -3.59019 -21.2398 -5.57798 652.43 32.7655 -7.51504 33.9182 -1126.17 ENERGY: 296200 6314.4667 12145.9920 4968.7914 261.6541 -113448.4595 1257.4833 5.1449 0.0000 35124.1724 -53370.7547 307.7362 -88494.9271 -53179.7291 307.8312 -11870.7531 180.1081 456847.4465 20.5824 18.7209 LDB: ============= START OF LOAD BALANCING ============== 6763.27 LDB: ============== END OF LOAD BALANCING =============== 6763.27 SMD 296300 -11.4299 -13.8394 3.79044 0 0 -477.82 PRESSURE: 296300 -11412.3 -525.5 397.179 -525.5 -11428.9 178.369 420.282 175.202 -13310.3 GPRESSURE: 296300 352.336 -383.094 471.012 -236.11 818.642 159.249 373.066 -13.2708 -1327.71 PRESSAVG: 296300 592.159 -93.7628 1.65366 -93.7628 506.6 43.1478 22.2965 37.3795 -1175.57 GPRESSAVG: 296300 591.182 -88.1498 2.81985 -88.3447 513.878 47.6658 22.7639 18.0336 -1172.53 ENERGY: 296300 6340.9116 12181.6940 4956.0072 242.4901 -113455.5839 1226.8014 4.4692 0.0000 35171.5719 -53331.6385 308.1514 -88503.2104 -53142.6688 307.5420 -12050.4907 -52.2445 456303.5764 -25.6051 -22.4913 LDB: ============= START OF LOAD BALANCING ============== 6765.55 LDB: TIME 6765.55 LOAD: AVG 1.56127 MAX 1.62552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28299 LDB: TIME 6765.55 LOAD: AVG 1.56127 MAX 1.62552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28299 LDB: ============== END OF LOAD BALANCING =============== 6765.55 SMD 296400 -11.5322 -14.3811 3.85647 0 0 -501.107 PRESSURE: 296400 -11766.6 -259.279 203.254 -259.279 -11612.6 423.817 228.731 424.999 -13578 GPRESSURE: 296400 322.586 -133.547 312.23 -200.544 445.991 278.726 204.649 357.764 -1546.26 PRESSAVG: 296400 602.878 -122.624 136.998 -122.624 585.116 125.46 162.239 125.744 -1175.46 GPRESSAVG: 296400 607.52 -120.255 134.117 -119.271 584.426 118.911 155.228 127.999 -1172.4 ENERGY: 296400 6378.1876 12116.2859 4986.4751 240.7922 -113482.7141 1185.7754 5.5250 0.0000 35191.4748 -53378.1981 308.3258 -88569.6729 -53191.0040 308.0938 -12319.0789 -259.2261 456582.2390 4.1773 6.5161 SMD 296500 -11.3689 -14.2331 3.91673 0 0 -522.388 PRESSURE: 296500 -12340 22.1641 57.8653 22.1641 -11795.4 270.353 80.292 272.968 -13423.3 GPRESSURE: 296500 154.966 -38.7806 191.863 -21.5609 146.647 187.884 60.2215 210.249 -1468.35 PRESSAVG: 296500 549.673 -139.264 71.3616 -139.264 635.528 -1.28324 92.1067 2.08729 -1213.44 GPRESSAVG: 296500 564.04 -140.803 69.4969 -137.098 634.18 -4.90649 98.6992 7.81319 -1213.78 ENERGY: 296500 6362.0780 12125.0680 5005.4755 265.7309 -113500.9664 1260.3895 8.0528 0.0000 35155.9549 -53318.2169 308.0146 -88474.1718 -53132.3806 308.1304 -12519.5910 -388.9112 455737.9171 -9.4142 -5.1883 SMD 296600 -11.2506 -13.9992 3.91041 0 0 -520.539 PRESSURE: 296600 -11870.9 -224.672 -195.195 -224.672 -11463.7 408.89 -174.356 408.458 -13123.8 GPRESSURE: 296600 400.587 8.07178 -219.146 28.1619 611.589 346.095 -32.0297 406.236 -1132.66 PRESSAVG: 296600 587.943 -85.5502 94.9465 -85.5502 638.907 135.786 118.36 138.172 -1200.62 GPRESSAVG: 296600 575.959 -78.2978 88.4517 -84.3397 633.634 134.126 115.076 144.43 -1195.4 ENERGY: 296600 6442.9682 12109.2995 4982.4679 257.7074 -113149.6424 1136.2147 5.5832 0.0000 34921.0474 -53294.3542 305.9565 -88215.4016 -53110.6725 307.7393 -12152.7818 -40.1601 456331.7295 8.7440 4.7306 SMD 296700 -11.2543 -13.8692 3.97979 0 0 -544.989 PRESSURE: 296700 -12123.2 -257.399 245.603 -257.399 -11502.7 139.781 268.091 142.984 -13307.8 GPRESSURE: 296700 441.827 -19.0496 226.509 -96.8095 826.328 90.2899 114.416 127.926 -1221.48 PRESSAVG: 296700 545.698 -117.868 46.7909 -117.868 658.607 67.429 68.2591 69.8233 -1274.52 GPRESSAVG: 296700 544.068 -132.316 56.2887 -128.488 667.83 71.5003 70.7673 70.3277 -1275.65 ENERGY: 296700 6373.1385 12254.9255 5002.6305 266.6394 -113579.8535 1196.2000 5.9009 0.0000 35164.1058 -53316.3128 308.0860 -88480.4186 -53133.6595 307.7168 -12311.2425 15.5583 455547.4260 -23.4059 -21.2506 SMD 296800 -11.1077 -13.9438 3.8243 0 0 -491.321 PRESSURE: 296800 -12137.1 -157.842 491.515 -157.842 -12020 332.741 518.234 338.869 -13322 GPRESSURE: 296800 351.723 123.976 424.469 -60.8785 402.935 254.206 438.205 143.512 -1148.04 PRESSAVG: 296800 660.113 -146.336 76.3754 -146.336 713.147 110.932 100.603 114.979 -1275.35 GPRESSAVG: 296800 660.643 -149.683 67.3449 -130.756 706.309 108.043 107.119 113.123 -1277.23 ENERGY: 296800 6392.7949 12346.0981 5029.5280 247.2015 -113364.5001 1030.2979 4.5033 0.0000 35012.6991 -53301.3774 306.7595 -88314.0765 -53121.1881 308.7280 -12493.0232 -131.1290 455555.4415 32.6370 29.9065 SMD 296900 -11.1722 -13.9097 3.72578 0 0 -457.443 PRESSURE: 296900 -11529.5 -180.59 -80.3729 -180.59 -12032.7 162.395 -54.3349 163.523 -13648.2 GPRESSURE: 296900 765.821 -41.7702 121.771 -309.538 235.35 266.944 50.1915 112.254 -1275.59 PRESSAVG: 296900 697.485 -153.731 197.192 -153.731 652.347 64.9101 221.894 68.9127 -1262.65 GPRESSAVG: 296900 694.473 -148.247 202.323 -157.104 649.217 76.3411 216.237 75.6175 -1261.13 ENERGY: 296900 6399.0880 12220.5686 5063.4456 248.4156 -113809.3510 1431.1985 5.8593 0.0000 35269.6033 -53171.1723 309.0103 -88440.7756 -52985.3958 309.0920 -12403.4816 -91.4723 455094.7669 29.0618 27.5195 SMD 297000 -11.3279 -13.8972 3.93979 0 0 -532.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 297000 -11555.8 -222.569 318.445 -222.569 -11074 281.077 346.006 285.81 -12789.8 GPRESSURE: 297000 648.328 -211.525 222.304 -192.448 886.645 180.105 201.89 93.0299 -730.902 PRESSAVG: 297000 597.835 -194.073 159.408 -194.073 581.498 171.483 186.737 175.948 -1177.53 GPRESSAVG: 297000 601.756 -188.569 163.565 -205.316 578.727 170.085 181.546 168.559 -1183.16 TIMING: 297000 CPU: 6772.85, 0.0228045/step Wall: 6772.85, 0.0228045/step, 36.1261 hours remaining, 175.964844 MB of memory 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 6321.7729 12151.6444 4978.3338 234.8612 -113320.8790 1191.0962 7.7612 0.0000 35260.5194 -53174.8897 308.9307 -88435.4092 -52990.4642 309.0600 -11806.5228 268.0237 455327.2306 0.6001 -0.8930 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 -11.3884 -13.8397 3.93854 0 0 -532.05 PRESSURE: 297100 -12027.3 -268.43 47.4619 -268.43 -11393.3 32.453 69.0428 38.7047 -13803.4 GPRESSURE: 297100 213.073 -83.3529 -21.9075 25.5846 486.473 -303.879 -20.5382 -382.752 -1732.98 PRESSAVG: 297100 528.522 -107.788 71.994 -107.788 636.174 93.6145 99.7675 98.051 -1213.28 GPRESSAVG: 297100 528.249 -104.734 57.6917 -103.261 640.057 81.0225 88.1908 94.2181 -1213.68 ENERGY: 297100 6334.2800 12319.9952 5030.6349 244.9590 -113267.1271 1032.1653 5.2299 0.0000 35084.9977 -53214.8651 307.3929 -88299.8628 -53029.5283 308.2529 -12408.0035 -344.4784 456874.9069 -16.1963 -15.1242 SMD 297200 -11.2602 -14.064 4.03163 0 0 -564.736 PRESSURE: 297200 -11463.8 -174.835 52.0457 -174.835 -11982.3 179.202 74.6246 180.899 -13463.1 GPRESSURE: 297200 654.408 -153.782 165.259 -90.7862 343.531 -74.9766 -82.7506 127.346 -1224.78 PRESSAVG: 297200 622.67 -188.389 53.0067 -188.389 530.551 51.498 71.297 55.6045 -1140.81 GPRESSAVG: 297200 620.316 -185.911 60.281 -180.773 537.48 61.7936 76.3844 62.069 -1138.49 ENERGY: 297200 6352.5795 12227.7585 5026.6287 250.3122 -113355.2464 1117.7365 6.2990 0.0000 35215.9412 -53157.9907 308.5402 -88373.9319 -52973.7330 308.8409 -12303.0808 -75.6119 455975.6708 4.1362 6.4358 SMD 297300 -11.2604 -14.0227 4.08462 0 0 -583.49 PRESSURE: 297300 -11268.7 -45.4368 586.136 -45.4368 -11822 281.462 600.613 288.34 -13084.9 GPRESSURE: 297300 921.784 -293.113 194.24 -304.939 843.129 -54.2635 184.013 29.3811 -1055.89 PRESSAVG: 297300 648.332 -93.2592 125.54 -93.2592 478.649 73.304 144.048 75.9471 -1117.61 GPRESSAVG: 297300 644.172 -105.348 126.645 -95.7705 485.094 73.9043 156.894 80.2304 -1111.82 ENERGY: 297300 6314.4998 12245.8986 5014.1205 252.7654 -113522.9364 1371.5662 2.3109 0.0000 35301.5280 -53020.2469 309.2900 -88321.7749 -52833.6091 308.8732 -12058.5233 236.3417 455462.8968 3.1229 5.8168 SMD 297400 -11.2027 -14.0138 4.06725 0 0 -577.803 PRESSURE: 297400 -11541.4 -10.4114 -23.9039 -10.4114 -12083.2 495.44 -13.4861 505.567 -13512.8 GPRESSURE: 297400 571.29 -78.4588 -219.228 -209.525 380.226 265.155 -38.2553 131.385 -1419.92 PRESSAVG: 297400 650.861 -118.348 86.7691 -118.348 591.37 107.171 98.5675 113.194 -1189.87 GPRESSAVG: 297400 656.158 -116.486 86.5309 -130.483 588.023 107.851 94.72 106.016 -1196.09 ENERGY: 297400 6360.4655 12390.2261 5026.3539 250.8138 -113461.6718 1250.1271 0.2597 0.0000 35311.6315 -52871.7943 309.3786 -88183.4258 -52683.9556 309.5766 -12379.1362 -156.1337 455924.2483 17.4536 16.0315 SMD 297500 -11.4583 -14.0174 4.00871 0 0 -557.816 PRESSURE: 297500 -11565.4 -427.978 425.357 -427.978 -11827.6 -28.6753 434.193 -9.31932 -13653 GPRESSURE: 297500 560.035 -311.752 360.659 -190.47 683.915 59.6689 299.098 92.5197 -1224.38 PRESSAVG: 297500 734.838 -33.732 -4.31048 -33.732 524.758 104.23 4.67428 122.763 -1207.49 GPRESSAVG: 297500 737.006 -22.4945 -7.66454 -20.9769 520.97 106.114 4.1882 117.88 -1202.08 ENERGY: 297500 6318.8459 12281.4385 5009.4223 236.0247 -113388.9356 1217.1053 1.0929 0.0000 35340.3037 -52984.7023 309.6298 -88325.0060 -52797.5688 310.0745 -12348.6448 6.5232 456032.9454 17.3689 18.6328 SMD 297600 -11.7822 -14.2159 4.06396 0 0 -577.358 PRESSURE: 297600 -11360.1 -392.816 -28.2548 -392.816 -11697.4 244.177 -24.26 254.292 -13274.4 GPRESSURE: 297600 739.885 -216.754 55.5251 -342.66 429.136 230.033 -164.004 157.442 -1194.46 PRESSAVG: 297600 701.194 -137.658 85.8928 -137.658 435.066 59.116 91.1558 77.9175 -1186.88 GPRESSAVG: 297600 707.146 -151.119 89.4521 -135.628 428.835 63.4879 99.9436 84.6862 -1195.09 ENERGY: 297600 6405.7659 12397.1728 5019.3501 248.0367 -113656.4190 1248.3425 0.5956 0.0000 35306.2777 -53030.8777 309.3316 -88337.1554 -52843.2364 309.9399 -12110.6372 -8.4794 455061.8623 -16.8734 -19.7021 SMD 297700 -11.0389 -13.9794 3.78296 0 0 -480.086 PRESSURE: 297700 -10994.9 52.8042 -148.677 52.8042 -11717.6 -87.1274 -138.89 -79.2541 -13349.2 GPRESSURE: 297700 1230.34 -16.2323 -288.287 160.162 819.349 -23.0124 3.25802 -55.5567 -975.676 PRESSAVG: 297700 692.586 -184.483 -59.8134 -184.483 576.869 90.1593 -50.4962 98.9301 -1267.82 GPRESSAVG: 297700 679.741 -174.185 -51.9942 -188.365 573.899 80.744 -58.5575 96.2629 -1261.35 ENERGY: 297700 6382.2690 12318.0888 5059.1092 243.1917 -113498.7182 1291.3337 1.5048 0.0000 35179.6717 -53023.5493 308.2224 -88203.2210 -52837.9282 309.8490 -12020.5664 358.0044 455612.9613 0.5463 -2.5708 SMD 297800 -11.3426 -14.0244 3.96915 0 0 -545.116 PRESSURE: 297800 -11468.3 -138.098 -10.5363 -138.098 -11590.5 -87.4212 2.77061 -79.2968 -13324.3 GPRESSURE: 297800 695.335 0.0844275 198.88 -199.386 653.898 -4.23838 -78.3252 -125.036 -1187.67 PRESSAVG: 297800 673.061 -81.4244 -5.24888 -81.4244 537.506 -5.98082 9.03004 2.57615 -1237.81 GPRESSAVG: 297800 679.18 -90.5628 -11.0397 -83.1796 539.759 -6.52666 16.5001 4.53743 -1240.64 ENERGY: 297800 6322.9819 12330.3891 5032.8688 258.4171 -113543.0168 1341.0133 3.0214 0.0000 35247.1352 -53007.1900 308.8135 -88254.3251 -52824.4094 309.4601 -12127.7336 53.8534 455593.6397 -9.0824 -7.2348 SMD 297900 -11.5635 -13.866 4.17186 0 0 -615.884 PRESSURE: 297900 -11716.2 -188.806 138.099 -188.806 -11399.7 -124.844 148.236 -126.287 -12831.6 GPRESSURE: 297900 662.054 2.46657 342.572 -69.1029 652.937 -17.4662 76.3537 -46.077 -880.198 PRESSAVG: 297900 664.187 -105.626 -34.9192 -105.626 494.499 28.4353 -24.374 30.1286 -1084.62 GPRESSAVG: 297900 665.787 -99.6386 -30.7037 -108.34 496.929 23.7723 -35.5278 32.9336 -1088.85 ENERGY: 297900 6322.8367 12225.6175 4983.1690 232.1681 -113390.1465 1192.6059 2.2594 0.0000 35305.8830 -53125.6068 309.3282 -88431.4899 -52934.8084 309.7534 -11982.5236 144.9310 456613.7866 24.6890 24.6232 SMD 298000 -11.197 -13.6332 3.8839 0 0 -516.193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 298000 -11761.9 50.1773 -478.113 50.1773 -11403.4 -195.583 -470.985 -204.666 -13174.2 GPRESSURE: 298000 591.224 342.094 -121 361.315 617.235 -177.12 -459.895 -67.772 -1182.54 PRESSAVG: 298000 659.642 -67.0344 33.1927 -67.0344 605.727 -5.23933 41.4449 -10.5425 -1209.38 GPRESSAVG: 298000 655.575 -69.5243 35.9422 -62.7434 608.386 -4.14908 50.1701 -7.59247 -1205.54 TIMING: 298000 CPU: 6795.7, 0.022844/step Wall: 6795.7, 0.022844/step, 36.1824 hours remaining, 175.964844 MB of memory 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 6347.2637 12421.6041 4980.5105 240.7942 -113431.8655 1142.5145 2.4083 0.0000 35229.3173 -53067.4529 308.6574 -88296.7702 -52876.6010 309.7037 -12113.1838 8.6389 457635.8183 18.6632 19.4727 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 -10.9957 -13.6744 3.95367 0 0 -540.779 PRESSURE: 298100 -11915 -491.552 -232.455 -491.552 -11924 -54.2884 -222.955 -53.8976 -13650.5 GPRESSURE: 298100 447.12 -210.013 -322.637 -140.641 181.426 -113.437 -126.104 0.437743 -1551.01 PRESSAVG: 298100 611.711 -146.174 -23.3303 -146.174 560.535 -21.0505 -15.1602 -27.3163 -1162.38 GPRESSAVG: 298100 608.368 -137.217 -37.9824 -149.69 562.221 -16.509 -20.1469 -33.7453 -1158.25 ENERGY: 298100 6416.8913 12200.3096 4990.4524 247.6441 -113613.1785 1338.2325 3.0894 0.0000 35373.1047 -53043.4546 309.9171 -88416.5593 -52858.0556 309.3982 -12496.4823 -307.4868 456993.6291 3.2875 4.1136 SMD 298200 -11.3636 -13.8375 3.88924 0 0 -518.746 PRESSURE: 298200 -10967.1 -304.893 33.6716 -304.893 -11508.6 -85.3307 35.001 -76.4328 -13731.5 GPRESSURE: 298200 1249.08 -317.88 96.766 -199.658 705.522 59.6158 150.319 -50.4653 -1503.4 PRESSAVG: 298200 668.648 -109.238 60.4651 -109.238 506.891 64.0981 65.4256 67.8777 -1151.91 GPRESSAVG: 298200 670.654 -118.14 59.6353 -104.392 508.894 54.9108 78.2477 69.0748 -1153.64 ENERGY: 298200 6406.0512 12189.3409 4997.6877 239.1106 -113639.9672 1465.7486 2.5805 0.0000 35236.6697 -53102.7780 308.7218 -88339.4477 -52919.1441 309.4055 -12069.0633 150.4039 455263.3583 7.8752 8.6349 SMD 298300 -11.917 -13.1429 4.19423 0 0 -625.044 PRESSURE: 298300 -11712.9 -31.5125 -222.317 -31.5125 -11781.9 -108.562 -233.236 -104.004 -13808.8 GPRESSURE: 298300 743.649 -59.877 -43.3833 -9.91901 637.376 15.0034 -170.015 113.742 -1720.72 PRESSAVG: 298300 739.708 -71.1021 42.0173 -71.1021 619.753 -0.185155 39.5962 2.85374 -1225.83 GPRESSAVG: 298300 744.232 -68.1887 59.1099 -73.007 615.1 3.74899 34.143 1.54469 -1228.08 ENERGY: 298300 6457.7629 12249.9838 5043.3277 246.2283 -113631.1930 1307.3174 3.4277 0.0000 35301.7844 -53021.3609 309.2923 -88323.1453 -52840.3489 309.8335 -12434.5215 -113.2316 455627.5816 44.5424 43.7517 SMD 298400 -11.5715 -12.9605 4.20382 0 0 -628.722 PRESSURE: 298400 -11299.6 231.786 -90.7667 231.786 -11474.3 183.355 -99.5139 192.765 -13293.7 GPRESSURE: 298400 917.461 179.23 -5.46906 188.509 747.795 109.223 -33.8733 142.224 -1047.11 PRESSAVG: 298400 585.625 -195.432 -11.1542 -195.432 581.278 47.9958 -19.2803 56.8647 -1284.92 GPRESSAVG: 298400 581.638 -196.346 -22.6186 -189.556 581.047 45.1614 -33.8424 58.3333 -1283.96 ENERGY: 298400 6365.8136 12316.3683 5017.2342 256.3033 -113890.0170 1569.0515 3.7718 0.0000 35298.7144 -53062.7599 309.2654 -88361.4743 -52867.2393 309.2271 -12022.5399 206.0478 454998.7851 -39.3377 -40.4251 SMD 298500 -10.8116 -13.5863 3.79441 0 0 -486.841 PRESSURE: 298500 -12026.3 -274.159 28.929 -274.159 -11310.2 248.801 22.851 254.778 -14233.1 GPRESSURE: 298500 118.597 -187.124 -93.9441 -76.1389 552.682 157.92 -101.245 92.376 -1866.11 PRESSAVG: 298500 759.478 -224.002 29.5177 -224.002 633.323 50.9652 22.6313 60.0679 -1349.83 GPRESSAVG: 298500 763.505 -218.369 22.6101 -218.391 629.719 46.818 33.5387 60.1913 -1354.34 ENERGY: 298500 6380.6548 12248.4375 5059.1790 250.6169 -113526.5527 1108.2803 2.7480 0.0000 35357.0249 -53119.6113 309.7763 -88476.6362 -52929.5845 309.3272 -12523.2029 -398.2755 456707.2821 14.3227 12.9609 SMD 298600 -10.8283 -13.4846 3.56626 0 0 -407.934 PRESSURE: 298600 -11491.3 -357.504 233.541 -357.504 -11288.5 204.215 224.175 201.138 -13479.3 GPRESSURE: 298600 693.902 -184.684 76.4937 -164.979 711.856 229.45 44.6613 149.665 -1140.4 PRESSAVG: 298600 681.543 -143.143 54.1675 -143.143 660.235 82.26 46.2815 82.2717 -1345.75 GPRESSAVG: 298600 680.843 -155.542 64.4044 -152.778 655.553 99.5072 40.7706 83.5129 -1333.92 ENERGY: 298600 6418.8110 12358.7478 5036.5190 241.2909 -113596.7857 1269.3215 3.4533 0.0000 35047.7290 -53220.9131 307.0664 -88268.6422 -53038.4569 308.6827 -12086.3819 88.4512 456230.4124 -1.3226 0.8255 SMD 298700 -11.083 -13.5907 3.98265 0 0 -552.931 PRESSURE: 298700 -11332.3 -225.12 69.9524 -225.12 -11529 302.794 58.1896 302.35 -13231.6 GPRESSURE: 298700 847.872 -97.9443 42.6713 -164.416 772.727 114.76 -28.6202 147.55 -1213.26 PRESSAVG: 298700 665.311 -103.126 12.2185 -103.126 531.16 116.988 1.26813 114.929 -1209.98 GPRESSAVG: 298700 663.009 -92.487 16.9675 -108.824 543.169 110.901 2.34226 109.667 -1216.59 ENERGY: 298700 6369.1513 12220.4880 5021.7315 239.2477 -113505.6126 1284.8706 3.7225 0.0000 35010.7925 -53355.6086 306.7428 -88366.4010 -53171.0997 307.7940 -12030.9651 135.7794 456436.8956 -4.5026 -3.4723 SMD 298800 -11.385 -13.3093 4.41682 0 0 -704.106 PRESSURE: 298800 -11228.7 -268.959 -44.2963 -268.959 -12157.7 -41.4269 -51.4073 -39.611 -13065.1 GPRESSURE: 298800 934.699 -282.748 260.405 -267.159 285.516 -37.8187 -12.3562 1.30359 -886.469 PRESSAVG: 298800 692.475 -110.55 -57.8197 -110.55 488.708 55.2639 -69.5613 57.6586 -1201.51 GPRESSAVG: 298800 690.926 -119.597 -66.7417 -105.964 488.381 55.4656 -72.8327 64.8572 -1201.12 ENERGY: 298800 6305.3645 12178.4816 5037.3542 235.9331 -113593.2032 1358.6808 4.1023 0.0000 35236.0179 -53237.2688 308.7161 -88473.2867 -53042.5573 307.9225 -12150.4896 111.2485 454808.0245 -6.7765 -7.2698 SMD 298900 -11.2272 -13.34 3.91533 0 0 -530.24 PRESSURE: 298900 -11858.3 -453.742 -23.8994 -453.742 -11627.9 -154.516 -30.8061 -148.61 -13430.5 GPRESSURE: 298900 313.591 -281.213 -70.9899 -291.454 722.23 -176.543 43.9175 -111.365 -1175.7 PRESSAVG: 298900 694.844 -269.257 79.0694 -269.257 489.616 -72.155 74.158 -67.4391 -1265.24 GPRESSAVG: 298900 694.587 -258.763 83.5426 -271.509 486.817 -67.6932 79.1805 -66.6743 -1264.3 ENERGY: 298900 6467.3027 12191.5391 5037.5542 282.5813 -113435.9597 1067.1565 2.6241 0.0000 35123.4829 -53263.7189 307.7301 -88387.2017 -53074.1179 308.4218 -12305.5787 -46.6273 455449.8161 -26.9267 -27.6321 SMD 299000 -10.7907 -13.1108 3.75068 0 0 -473.388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 299000 -11490.9 -541.944 378.272 -541.944 -11703.1 176.797 372.009 177.124 -13604.3 GPRESSURE: 299000 516.826 -151.514 159.74 -207.486 530.607 92.0086 54.9169 177.497 -1529.72 PRESSAVG: 299000 697.016 -148.752 79.6153 -148.752 541.3 95.4454 73.7646 99.1402 -1296.26 GPRESSAVG: 299000 697.656 -140.507 69.9756 -148.733 544.19 82.0684 77.8896 94.0466 -1299.5 TIMING: 299000 CPU: 6818.39, 0.0226897/step Wall: 6818.39, 0.0226897/step, 35.9316 hours remaining, 175.964844 MB of memory 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 6353.0873 12177.8824 5035.0538 253.6206 -113296.2649 927.2287 2.5273 0.0000 35309.3522 -53237.5126 309.3586 -88546.8648 -53042.9773 308.1611 -12266.1187 -160.7624 455794.1796 -19.3134 -19.2178 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 -10.7991 -13.5432 3.95619 0 0 -545.127 PRESSURE: 299100 -11623.4 102.7 -180.882 102.7 -11833.4 -15.9961 -183.327 -12.5476 -13600.9 GPRESSURE: 299100 506.657 -48.2973 -215.356 165.141 528.068 68.9629 -160.363 -147.977 -1506.25 PRESSAVG: 299100 788.423 -100.437 -38.9718 -100.437 523.274 -23.5778 -44.6232 -23.3533 -1255.89 GPRESSAVG: 299100 791.296 -111.268 -27.4144 -89.4444 521.105 -10.5458 -51.782 -22.5773 -1252.27 ENERGY: 299100 6409.8980 12295.2526 5018.4551 252.5537 -113529.4791 1191.9253 1.9136 0.0000 35038.0803 -53321.4006 306.9819 -88359.4809 -53134.2497 308.4867 -12352.5787 -157.1746 455220.4837 18.6035 20.0453 SMD 299200 -11.0456 -14.0178 3.88769 0 0 -521.679 PRESSURE: 299200 -11783.3 17.8276 -461.456 17.8276 -11960.8 165.613 -464.06 167.996 -13350.6 GPRESSURE: 299200 320.085 154.138 -267.615 -22.1323 320.766 203.265 -19.0638 -5.88715 -1170.59 PRESSAVG: 299200 723.49 -111.094 -29.8211 -111.094 559.86 17.6588 -32.5016 20.8463 -1360.84 GPRESSAVG: 299200 723.722 -110.675 -32.5177 -126.42 551.683 6.53474 -18.5381 18.1675 -1355.62 ENERGY: 299200 6418.2314 12394.8012 4963.9839 256.6715 -113456.9075 1119.2553 1.5568 0.0000 34952.2275 -53350.1798 306.2297 -88302.4073 -53162.7075 308.4475 -12364.9043 -176.5784 455064.9817 -25.8305 -26.7398 SMD 299300 -10.9716 -13.7968 3.94606 0 0 -542.305 PRESSURE: 299300 -10949.6 -268.135 -194.391 -268.135 -11686.1 -75.5387 -193.16 -79.2117 -13457.2 GPRESSURE: 299300 1098.52 -71.3598 -100.559 -128.37 742.612 -156.18 -113.729 -223.548 -971.144 PRESSAVG: 299300 739.889 -144.002 -20.4167 -144.002 535.318 -18.4859 -20.978 -19.295 -1278.7 GPRESSAVG: 299300 735.614 -140.054 -16.7479 -130.373 539.557 -14.5348 -31.1835 -18.5763 -1283.46 ENERGY: 299300 6296.2256 12360.1705 4963.8573 229.2758 -113505.5830 1170.0246 3.3081 0.0000 35114.9161 -53367.8050 307.6551 -88482.7210 -53173.3229 307.9957 -12030.9725 289.9945 454107.7615 -1.1642 -2.7623 SMD 299400 -11.4217 -13.6372 3.85644 0 0 -511.519 PRESSURE: 299400 -11748 -87.7398 250.568 -87.7398 -11709.8 -5.44307 253.328 -9.59628 -13727 GPRESSURE: 299400 332.261 9.89146 366.193 23.1453 723.201 -149.651 253.852 12.2065 -1258.42 PRESSAVG: 299400 681.599 -116.734 98.1995 -116.734 582.681 37.7965 101.269 31.9544 -1271.07 GPRESSAVG: 299400 684.31 -122.033 96.3913 -118.119 585.289 45.5827 93.2121 37.5106 -1272.15 ENERGY: 299400 6404.4287 12361.0453 4962.0078 234.5605 -113570.4910 1159.3064 1.6768 0.0000 35134.4766 -53312.9888 307.8264 -88447.4655 -53131.7593 308.6060 -12394.9265 -67.6529 453966.9965 -2.2643 -0.8509 SMD 299500 -11.6943 -13.9014 4.20421 0 0 -632.679 PRESSURE: 299500 -11499.5 -243.153 -243.94 -243.153 -11505.8 86.8248 -238.993 91.2335 -14008 GPRESSURE: 299500 619.425 3.17046 -95.452 -167.671 580.49 147.649 -134.242 -4.42449 -1627.95 PRESSAVG: 299500 741.841 -81.3318 131.139 -81.3318 637.139 -32.4311 133.852 -32.9283 -1380.54 GPRESSAVG: 299500 744.577 -82.2735 134.414 -101.008 629.609 -36.772 137.614 -38.3184 -1375.74 ENERGY: 299500 6391.3283 12369.9343 5000.7151 228.4429 -113603.0287 1223.2987 1.0861 0.0000 34990.9188 -53397.3045 306.5687 -88388.2233 -53208.0549 307.8851 -12337.7705 -142.6791 454504.8769 -0.5190 -0.5172 SMD 299600 -11.7686 -14.2241 4.023 0 0 -570.074 PRESSURE: 299600 -10770.9 -260.298 310.298 -260.298 -11557.7 107.3 305.526 114.252 -13429.3 GPRESSURE: 299600 1244.86 31.0271 296.898 -63.9471 936.681 -180.884 529.996 36.9103 -1055.82 PRESSAVG: 299600 790.568 -178.955 33.6003 -178.955 587.438 46.0536 32.266 54.8715 -1344.45 GPRESSAVG: 299600 796.254 -183.022 27.3932 -171.942 592.062 39.5838 40.4367 54.1303 -1354.24 ENERGY: 299600 6416.1713 12304.5184 4992.8033 242.3129 -113625.6337 1204.0580 1.8465 0.0000 35092.2273 -53371.6959 307.4563 -88463.9233 -53185.3853 308.6204 -11919.2908 375.2413 454027.7658 11.1859 11.3584 SMD 299700 -11.579 -13.913 3.7899 0 0 -489.444 PRESSURE: 299700 -11311.4 -385.122 18.5868 -385.122 -11608.5 -303.659 15.0955 -296.921 -13706.3 GPRESSURE: 299700 888.959 -381.415 17.0692 -312.312 846.738 -116.351 292.986 139.05 -1371.06 PRESSAVG: 299700 785.379 -138.263 129.962 -138.263 605.987 -41.3433 125.215 -36.251 -1335.54 GPRESSAVG: 299700 778.538 -125.508 135.732 -135.788 601.914 -34.2427 118.577 -30.2814 -1326.82 ENERGY: 299700 6430.8050 12295.5701 4996.6886 247.4210 -113777.6456 1252.2442 2.6590 0.0000 35192.3702 -53359.8875 308.3337 -88552.2577 -53182.0677 308.6607 -12208.7289 121.5444 454629.7406 18.6097 17.8787 SMD 299800 -11.1934 -13.5061 3.80132 0 0 -493.76 PRESSURE: 299800 -12137.7 110.671 74.334 110.671 -11795.1 104.069 68.8933 104.287 -13604.6 GPRESSURE: 299800 360.693 -0.473693 23.5579 49.0228 244.226 -54.7805 135.921 53.2385 -1327.61 PRESSAVG: 299800 693.618 -122.635 30.2923 -122.635 687.451 -2.13865 24.6859 4.65965 -1306.5 GPRESSAVG: 299800 699.274 -130.546 22.6997 -117.719 684.301 -9.03785 29.7579 7.23203 -1304.79 ENERGY: 299800 6442.7477 12167.4190 4989.5883 241.7185 -113507.5513 1125.0163 2.3092 0.0000 35142.7552 -53395.9971 307.8990 -88538.7523 -53210.8655 308.3790 -12512.4747 -240.8980 455443.7988 24.8564 26.2608 SMD 299900 -11.4927 -13.398 3.72845 0 0 -468.791 PRESSURE: 299900 -11829.2 -500.36 -48.1567 -500.36 -11387 15.7153 -52.039 8.9627 -13969.9 GPRESSURE: 299900 657.552 -80.2135 118.656 -286.206 927.872 -240.165 59.7329 -266.37 -1450.4 PRESSAVG: 299900 663.025 -113.25 88.8614 -113.25 713.616 -108.398 86.1551 -109.608 -1318.4 GPRESSAVG: 299900 665.519 -110.236 88.9457 -117.3 713.618 -102.175 93.1178 -113.361 -1316.32 ENERGY: 299900 6356.3583 12225.3534 5034.8549 245.9047 -113914.2573 1496.8271 2.0133 0.0000 35061.4071 -53491.5385 307.1862 -88552.9456 -53306.9124 308.1750 -12395.3972 45.0081 454691.9100 19.4153 20.9401 SMDTITLE: TS CURRENT_POSITION FORCE SMD 300000 -11.3156 -13.7985 3.87754 0 0 -520.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 300000 -11668.6 -186.477 187.719 -186.477 -11868.8 -26.9828 176.295 -29.2146 -14430.7 GPRESSURE: 300000 661.702 -23.948 268.636 -177.693 583.07 -24.4259 71.7633 -149.716 -1824.78 PRESSAVG: 300000 721.617 -34.5256 -3.30017 -34.5256 774.728 19.5273 -10.2713 10.8443 -1451.18 GPRESSAVG: 300000 712.878 -34.6839 2.35158 -38.8927 783.195 20.361 -12.1718 -0.527818 -1454.2 TIMING: 300000 CPU: 6841.32, 0.0229394/step Wall: 6841.32, 0.0229394/step, 36.3207 hours remaining, 175.964844 MB of memory 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 6452.8631 12219.9961 4981.8694 241.8405 -113774.0109 1357.8051 1.2600 0.0000 35004.3143 -53514.0624 306.6860 -88518.3767 -53332.2902 307.9241 -12656.0349 -193.3375 454775.4540 15.0535 13.9582 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 -11.511 -14.5038 3.96392 0 0 -551.286 PRESSURE: 300100 -11199.4 -67.0966 160.508 -67.0966 -11787.7 301.018 156.583 293.354 -13393.4 GPRESSURE: 300100 1002.56 -22.7494 264.957 74.5435 655.533 121.312 209.454 299.264 -865.096 PRESSAVG: 300100 688.45 -111.434 -21.4192 -111.434 588.453 -66.1166 -30.2291 -71.981 -1317.21 GPRESSAVG: 300100 687.812 -123.973 -26.9164 -115.462 587.247 -67.7499 -35.1101 -55.7928 -1321.02 ENERGY: 300100 6338.1949 12196.0674 5022.5802 251.3512 -113908.3107 1270.5296 1.1038 0.0000 35324.6655 -53503.8181 309.4927 -88828.4836 -53318.6087 307.9834 -12126.8412 264.3327 454210.0975 -13.4373 -15.3188 SMD 300200 -11.4747 -14.3224 3.76363 0 0 -482.056 PRESSURE: 300200 -11171.7 -410.553 -489.569 -410.553 -11683.1 372.114 -482.169 357.114 -13593.1 GPRESSURE: 300200 1044.27 -144.663 -121.221 -157.549 641.552 296.993 -196.518 257.235 -1128.48 PRESSAVG: 300200 738.036 -217.514 -91.8951 -217.514 509.654 45.3926 -87.5017 41.9899 -1255.52 GPRESSAVG: 300200 742.283 -202.418 -84.9532 -215.279 507.784 50.3373 -87.9923 38.0212 -1252.55 ENERGY: 300200 6365.1499 12213.9645 4975.0374 256.2170 -113692.8631 1331.8587 2.5272 0.0000 35135.2762 -53412.8323 307.8334 -88548.1085 -53236.5937 308.6267 -12149.3076 185.7817 453532.6981 -2.6100 -0.8293 LDB: ============= START OF LOAD BALANCING ============== 6854.63 LDB: ============== END OF LOAD BALANCING =============== 6854.63 SMD 300300 -11.2428 -14.3597 4.09892 0 0 -598.88 PRESSURE: 300300 -11672.6 -185.796 24.2684 -185.796 -12343.8 -131.116 28.1611 -137.266 -13756.6 GPRESSURE: 300300 546.219 -229.964 -0.946906 -186.053 187.712 49.2249 136.595 -234.491 -1458.63 PRESSAVG: 300300 832.87 -179.645 14.0571 -179.645 531.576 24.8052 18.4562 11.7187 -1312.96 GPRESSAVG: 300300 838.305 -190.019 16.283 -178.05 529.278 26.7066 29.2229 8.42402 -1307.96 ENERGY: 300300 6318.2504 12236.8441 5032.1481 242.4241 -113613.6700 1117.7183 1.8737 0.0000 35123.5169 -53540.8945 307.7304 -88664.4113 -53349.5817 308.1542 -12591.0075 -241.5668 454166.7010 17.1612 19.8744 LDB: ============= START OF LOAD BALANCING ============== 6856.95 LDB: TIME 6856.95 LOAD: AVG 1.57232 MAX 1.64946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29006 LDB: TIME 6856.95 LOAD: AVG 1.57232 MAX 1.64946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29006 LDB: ============== END OF LOAD BALANCING =============== 6856.95 SMD 300400 -11.8465 -14.6649 3.76217 0 0 -482.243 PRESSURE: 300400 -11271 21.9029 -79.0638 21.9029 -11501.7 90.0554 -66.4436 89.4481 -13903.5 GPRESSURE: 300400 905.517 -10.929 -39.2391 149.431 837.321 255.982 -101.772 244.227 -1288.78 PRESSAVG: 300400 806.913 -181.332 -5.5019 -181.332 558.646 0.970234 4.27767 -0.214256 -1364.05 GPRESSAVG: 300400 803.737 -185.305 -13.2391 -180.559 553.974 -2.18781 -1.64771 1.14592 -1373.08 ENERGY: 300400 6383.8865 12183.4253 5030.6740 232.4212 -113739.6362 1339.6816 1.2104 0.0000 35045.7455 -53522.5917 307.0490 -88568.3372 -53338.7637 308.4340 -12225.3784 151.3538 453987.5270 0.5028 -5.1233 SMD 300500 -11.899 -14.5984 3.78482 0 0 -490.458 PRESSURE: 300500 -11314.7 -248.962 -694.268 -248.962 -11444.9 79.8634 -679.134 65.3273 -13960.5 GPRESSURE: 300500 916.364 -213.593 -467.167 -238.328 957.146 100.456 -439.234 -75.7801 -1457.9 PRESSAVG: 300500 854.488 -122.761 -128.755 -122.761 661.659 -2.32644 -112.764 -12.8256 -1504.1 GPRESSAVG: 300500 846.655 -112.397 -128.426 -121.893 666.445 -3.9105 -115.253 -10.9921 -1499.17 ENERGY: 300500 6402.9113 12356.0411 5007.4251 252.0641 -114053.5702 1457.6264 2.5993 0.0000 34999.4547 -53575.4482 306.6435 -88574.9029 -53387.7005 307.2866 -12240.0418 138.5361 454048.1190 4.0165 4.6422 SMD 300600 -11.1611 -14.264 3.65823 0 0 -446.83 PRESSURE: 300600 -11502.6 -58.8803 -24.1527 -58.8803 -11925.2 174.603 -12.8158 175.166 -13967 GPRESSURE: 300600 469.865 -26.5322 -50.4863 -201.191 494.17 11.5058 64.2918 -85.5227 -1572.49 PRESSAVG: 300600 820.666 -140.831 -42.5242 -140.831 733.248 -54.9569 -30.4198 -61.3924 -1516.83 GPRESSAVG: 300600 834.279 -141.269 -41.3143 -134.969 729.116 -57.9841 -25.3836 -70.1015 -1520.26 ENERGY: 300600 6341.0623 12286.4960 5003.9761 238.5470 -113839.7737 1079.0178 1.9788 0.0000 35235.9338 -53652.7620 308.7153 -88888.6958 -53467.1684 308.0946 -12464.9373 -202.8188 453066.1674 12.3605 14.3780 SMD 300700 -11.1245 -13.6767 3.95324 0 0 -549.663 PRESSURE: 300700 -11266.6 -426.912 172.329 -426.912 -11328 -99.4007 182.423 -93.0015 -14123.8 GPRESSURE: 300700 816.379 -250.362 273.836 -144.481 957.861 -244.923 344.743 -72.5232 -1267.51 PRESSAVG: 300700 675.247 -96.0341 59.6276 -96.0341 655.287 -93.9678 69.5328 -90.1935 -1352.86 GPRESSAVG: 300700 672.514 -98.7406 56.0471 -91.9561 660.088 -96.1824 70.8774 -71.9016 -1344.67 ENERGY: 300700 6415.8663 12223.1708 4971.5148 228.5146 -113819.7153 1165.2902 2.2931 0.0000 35048.5586 -53764.5069 307.0737 -88813.0655 -53576.1451 308.1742 -12239.4331 168.9098 453107.3874 -7.4426 -4.0224 SMD 300800 -11.3113 -14.1902 4.13413 0 0 -612.849 PRESSURE: 300800 -11985.2 -720.811 -156.098 -720.811 -11597.7 -104.667 -136.114 -92.8046 -14305.7 GPRESSURE: 300800 470.071 -448.569 44.7803 -428.439 705.61 -170.028 -76.534 -113.968 -1708.89 PRESSAVG: 300800 713.151 -139.664 -2.37574 -139.664 718.58 -84.1384 13.6303 -75.6854 -1470.45 GPRESSAVG: 300800 711.68 -135.182 1.67164 -140.513 715.189 -70.9047 5.98393 -91.008 -1475.49 ENERGY: 300800 6418.2276 12235.5625 4960.1425 222.4991 -113650.0853 1109.8248 2.6337 0.0000 35049.0472 -53652.1479 307.0780 -88701.1950 -53461.7599 307.4688 -12629.5274 -177.7369 453413.7419 -12.9051 -16.2086 SMD 300900 -11.8414 -14.2907 3.95937 0 0 -552.487 PRESSURE: 300900 -11733.4 -337.427 110.423 -337.427 -11291 170.692 131.896 177.605 -13674.1 GPRESSURE: 300900 539.334 -15.5507 302.987 -109.678 939.895 46.8145 287.172 112.535 -1424.77 PRESSAVG: 300900 564.053 -159.801 -9.0568 -159.801 752.259 50.4951 12.0116 59.1469 -1297.46 GPRESSAVG: 300900 564.136 -160.825 -9.5139 -168.136 751.177 40.1093 20.3938 58.8166 -1301.72 ENERGY: 300900 6425.5814 12201.2907 4979.3440 243.3117 -113568.1861 1012.6720 2.6387 0.0000 35085.6909 -53617.6567 307.3990 -88703.3475 -53429.8096 307.4389 -12232.8317 18.1539 453239.6546 6.2824 4.5325 SMD 301000 -12.3374 -14.5651 3.97918 0 0 -559.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 301000 -11830.5 -305.809 -148.343 -305.809 -11632.1 -153.95 -135.501 -143.98 -13764.9 GPRESSURE: 301000 695.421 -34.3442 -77.0255 -67.291 1044.61 -185.067 -60.6377 -335.829 -1387.01 PRESSAVG: 301000 714.468 -89.7083 111.947 -89.7083 653.503 -39.1279 128.292 -30.3903 -1327.12 GPRESSAVG: 301000 707.525 -97.7784 108.981 -83.1121 658.031 -36.0665 126.195 -34.9637 -1321.36 TIMING: 301000 CPU: 6864.25, 0.0229219/step Wall: 6864.25, 0.0229219/step, 36.2866 hours remaining, 175.964844 MB of memory 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 6381.0995 12215.5597 5013.5435 244.5858 -113822.3930 1218.1727 1.7182 0.0000 35133.0065 -53614.7071 307.8136 -88747.7136 -53425.9743 308.2144 -12409.1931 117.6747 452080.2276 13.6179 14.7317 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 -11.8742 -14.4471 3.84538 0 0 -513.583 PRESSURE: 301100 -11652.2 -459.875 -257.209 -459.875 -11675.6 100.693 -239.553 103.732 -14040.9 GPRESSURE: 301100 968.711 -272.915 -25.027 -215.275 728.413 24.263 -74.6815 -53.1928 -1466.37 PRESSAVG: 301100 706.148 -167.099 -15.576 -167.099 660.148 -112.945 0.57843 -102.994 -1383.64 GPRESSAVG: 301100 700.671 -170.163 -10.4313 -172.003 667.644 -121.143 -3.45641 -100.567 -1383.09 ENERGY: 301100 6373.9242 12225.4497 4970.7703 225.8981 -113868.7584 1302.6818 1.9673 0.0000 35182.8286 -53585.2384 308.2501 -88768.0670 -53400.9891 307.4849 -12456.2570 76.9172 453295.3162 -5.7820 -4.9256 SMD 301200 -11.3613 -14.0538 3.99305 0 0 -565.229 PRESSURE: 301200 -11828.4 -147.725 304.385 -147.725 -11846 -44.2275 316.426 -41.1292 -13493.4 GPRESSURE: 301200 450.433 -182.358 223.616 -307.744 502.673 -0.964317 267.12 -242.207 -1271 PRESSAVG: 301200 704.695 -170.11 31.1542 -170.11 668.457 -111.064 45.8564 -108.823 -1319.02 GPRESSAVG: 301200 710.074 -163.767 34.9743 -168.038 657.978 -104.308 45.4089 -105.734 -1324.24 ENERGY: 301200 6366.5194 12305.7319 5037.0639 251.3937 -113720.3997 1174.0852 1.7997 0.0000 34903.0754 -53680.7305 305.7990 -88583.8059 -53496.7845 307.9458 -12389.2678 -105.9646 454023.7654 18.0443 14.6048 SMD 301300 -11.4762 -13.5981 4.22093 0 0 -644.739 PRESSURE: 301300 -11616.2 76.5937 96.6177 76.5937 -11537.1 -64.9793 109.45 -60.0309 -13378.3 GPRESSURE: 301300 599.391 29.6263 -114.741 -28.903 989.761 -123.825 -80.5545 -73.2736 -959.832 PRESSAVG: 301300 600.78 -101.562 10.5933 -101.562 623.141 -105.826 22.3931 -101.274 -1190.26 GPRESSAVG: 301300 602.559 -98.0016 7.75713 -112.319 620.733 -102.217 29.6002 -102.216 -1191.91 ENERGY: 301300 6365.9041 12181.7965 4985.3247 251.4420 -113732.2349 1183.7467 1.4923 0.0000 35153.7108 -53608.8178 307.9950 -88762.5286 -53426.5560 306.9525 -12177.1877 209.7732 453205.6943 11.2212 10.4615 SMD 301400 -11.7256 -13.9857 4.43209 0 0 -718.443 PRESSURE: 301400 -11072.4 -248.436 50.0286 -248.436 -11562.8 0.054055 68.1049 11.8541 -13010.7 GPRESSURE: 301400 922.779 -18.0459 42.3559 -64.4086 818.911 118.362 98.2632 399.647 -874.168 PRESSAVG: 301400 753.076 -10.3489 -7.04275 -10.3489 586.232 1.00862 8.04915 11.7916 -1387.24 GPRESSAVG: 301400 749.269 -15.1993 -11.0065 -6.1387 599.036 -4.74876 2.49949 21.1583 -1380.33 ENERGY: 301400 6284.9297 12269.0663 5022.3792 248.0714 -113664.4592 1113.7472 1.8336 0.0000 35230.3436 -53494.0882 308.6664 -88724.4318 -53302.4780 308.0308 -11881.9623 289.1740 453282.3956 -15.9779 -10.6755 SMD 301500 -11.5389 -14.1235 4.14158 0 0 -617.869 PRESSURE: 301500 -11364.8 -168.224 44.2566 -168.224 -11711.1 -233.581 61.4538 -221.474 -13369.2 GPRESSURE: 301500 860.018 51.4135 11.5487 -163.675 338.888 0.934978 115.488 -146.217 -1544.17 PRESSAVG: 301500 690.368 -57.939 30.1571 -57.939 563.19 -198.231 45.6551 -187.712 -1228.38 GPRESSAVG: 301500 700.945 -53.149 40.661 -58.5736 553.26 -196.66 37.8032 -191.758 -1229.4 ENERGY: 301500 6330.9130 12334.0766 5012.6280 224.6479 -113410.0959 1091.4490 1.9419 0.0000 34924.8020 -53489.6375 305.9894 -88414.4394 -53302.2984 307.2573 -12148.3570 -115.0884 454328.9693 8.3911 8.2694 SMD 301600 -11.0183 -13.8387 3.92414 0 0 -542.681 PRESSURE: 301600 -12006.9 -2.22988 28.3171 -2.22988 -11734.3 249.605 45.1253 263.346 -13765.6 GPRESSURE: 301600 510.901 -4.5971 176 39.1945 858.058 199.094 143.877 172.765 -1516.18 PRESSAVG: 301600 713.433 -8.13834 -18.3003 -8.13834 687.431 -171.521 -0.040778 -159.533 -1355.24 GPRESSAVG: 301600 712.813 -17.5508 -26.6574 7.4081 695.51 -169.156 10.0697 -157.829 -1352.37 ENERGY: 301600 6295.2309 12250.5441 4987.5161 225.9668 -113317.3796 994.1703 2.4939 0.0000 35064.8812 -53496.5762 307.2167 -88561.4575 -53318.8739 306.9707 -12502.2728 -49.0737 453991.6897 15.2067 18.6508 SMD 301700 -10.8061 -13.5822 3.65752 0 0 -450.404 PRESSURE: 301700 -11308.5 216.387 -241.11 216.387 -12025 -114.212 -227.188 -96.6885 -13835.6 GPRESSURE: 301700 850.783 155.403 66.7441 56.5225 469.026 -73.1247 63.0491 -74.1081 -1505.05 PRESSAVG: 301700 706.128 -47.6983 -0.148397 -47.6983 651.838 -71.9049 13.552 -56.2733 -1317.49 GPRESSAVG: 301700 697.357 -34.4794 6.33647 -54.9352 645.314 -76.6259 7.09312 -62.0754 -1307.12 ENERGY: 301700 6360.2478 12351.7934 5016.3979 236.1450 -113624.0944 1219.8901 2.4227 0.0000 35014.4657 -53422.7318 306.7750 -88437.1975 -53242.8041 307.5098 -12389.7056 -61.7479 454168.4892 13.4930 11.8503 SMD 301800 -10.6437 -13.7478 3.84985 0 0 -517.565 PRESSURE: 301800 -11989.7 -65.9195 -286.028 -65.9195 -11730.6 -432.304 -264.364 -398.278 -13643.4 GPRESSURE: 301800 387.683 -83.2766 -163.299 -234.928 490.163 -460.568 -232.547 -357.692 -1419.45 PRESSAVG: 301800 728.786 -59.0192 -64.9086 -59.0192 571.161 -23.8568 -46.0726 1.51886 -1244.91 GPRESSAVG: 301800 731.643 -66.0616 -68.6387 -63.7571 574.172 -23.0814 -47.2298 0.602002 -1262.52 ENERGY: 301800 6422.7172 12222.8817 4981.6173 236.0935 -113678.7660 1166.1968 4.2094 0.0000 35199.5286 -53445.5216 308.3964 -88645.0501 -53259.5463 307.5053 -12454.5858 -180.5349 453912.9981 18.3464 14.4317 SMD 301900 -11.2635 -13.3249 4.03954 0 0 -583.811 PRESSURE: 301900 -11126.3 -161.004 204.603 -161.004 -11903.2 -330.372 221.192 -306.669 -13526.5 GPRESSURE: 301900 1094.99 -277.399 44.7194 -249.741 472.64 88.893 118.017 -32.4522 -1203.15 PRESSAVG: 301900 729.574 -60.4649 61.9255 -60.4649 556.213 -157.701 81.2286 -127.857 -1268.34 GPRESSAVG: 301900 734.523 -67.6515 49.1514 -57.9726 551.707 -153.835 81.7761 -123.969 -1270.29 ENERGY: 301900 6435.2632 12299.3077 5090.4381 241.1368 -113406.3859 921.5440 2.4709 0.0000 34990.3325 -53425.8927 306.5635 -88416.2252 -53251.2509 308.0616 -12185.3592 121.4934 454022.0859 5.8166 5.3120 SMD 302000 -11.5736 -13.4757 4.04132 0 0 -584.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 302000 -11557.7 133.218 302.428 133.218 -11685.5 -251.125 315.097 -221.184 -13350.3 GPRESSURE: 302000 494.92 2.37843 117.424 210.349 524.408 -180.502 285.734 -130.278 -1227.56 PRESSAVG: 302000 734.793 3.39634 43.0049 3.39634 540.397 -87.5261 56.4698 -60.5188 -1280.85 GPRESSAVG: 302000 724.079 20.8329 54.4829 -2.15903 540.096 -80.5732 55.5399 -63.9131 -1276.17 TIMING: 302000 CPU: 6887.06, 0.0228129/step Wall: 6887.06, 0.0228129/step, 36.1078 hours remaining, 175.964844 MB of memory 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 6408.6094 12114.2682 5005.3569 244.6338 -113279.8676 946.0742 2.2947 0.0000 35097.4830 -53461.1472 307.5023 -88558.6302 -53277.1981 307.2428 -12197.8481 -69.4118 453595.5900 -1.8866 -3.9999 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 -11.2584 -13.3003 3.9707 0 0 -560.591 PRESSURE: 302100 -12109.1 294.678 229.237 294.678 -11367.8 -110.106 243.284 -91.0929 -13618.5 GPRESSURE: 302100 158.585 204.216 228.035 235.219 242.067 3.72853 55.6948 53.573 -1558.83 PRESSAVG: 302100 675.434 82.8115 37.1166 82.8115 548.041 -114.015 50.7294 -90.5097 -1258.91 GPRESSAVG: 302100 670.203 80.5046 30.9711 89.2211 553.697 -121.937 67.2921 -87.1248 -1265.05 ENERGY: 302100 6397.2254 12225.7693 5079.5268 233.2587 -113279.2478 851.8513 2.1922 0.0000 35032.2741 -53457.1500 306.9310 -88489.4241 -53270.5664 307.4934 -12365.1572 -386.0603 453634.3472 -11.8106 -13.7161 SMD 302200 -10.9319 -13.3978 3.85181 0 0 -519.636 PRESSURE: 302200 -11118.3 -415.501 -22.8714 -415.501 -11110.7 -208.863 -17.2809 -193.127 -13465.7 GPRESSURE: 302200 910.162 -296.716 74.4409 -354.364 723.633 -145.365 -9.37866 -152.678 -1227.01 PRESSAVG: 302200 601.502 129.307 30.7032 129.307 660.251 -141.671 39.1196 -124.562 -1291.84 GPRESSAVG: 302200 624.736 122.485 32.2366 134.798 653.411 -142.933 38.2123 -118.498 -1289.74 ENERGY: 302200 6279.1288 12193.8006 4944.5853 246.2591 -113613.0023 1172.6318 1.6661 0.0000 35390.1862 -53384.7445 310.0668 -88774.9307 -53191.2882 308.3242 -11898.2481 135.5946 453002.3681 -10.0304 -3.8646 SMD 302300 -10.8709 -13.6402 4.06998 0 0 -595.775 PRESSURE: 302300 -11204.1 -315.618 216.188 -315.618 -12296.8 -166.876 227.75 -155.931 -13735.1 GPRESSURE: 302300 748.163 52.0709 95.7731 -103.255 -29.8786 -66.3469 119.82 -4.71679 -1551.06 PRESSAVG: 302300 617.062 -24.8359 66.6378 -24.8359 659.108 -137.788 75.3856 -124.955 -1246.81 GPRESSAVG: 302300 609.102 -29.4762 67.0977 -26.7632 671.145 -144.827 68.7037 -123.416 -1246.53 ENERGY: 302300 6266.0691 12198.8802 5001.1633 238.1016 -113231.7749 1042.8480 0.8563 0.0000 35129.8634 -53353.9929 307.7860 -88483.8563 -53166.4733 308.7814 -12412.0329 -277.5921 455143.0417 9.7868 11.2399 SMD 302400 -11.1615 -13.3577 4.14868 0 0 -623.464 PRESSURE: 302400 -12181.7 150.77 -43.9466 150.77 -12184.5 39.4138 -35.5326 52.065 -12954.7 GPRESSURE: 302400 320.409 95.3096 -60.3302 80.8144 426.134 124.566 22.6625 -27.4235 -971.538 PRESSAVG: 302400 515.975 -65.3408 23.5812 -65.3408 641.533 -103.177 34.5834 -90.9827 -1149.53 GPRESSAVG: 302400 509.759 -49.8779 24.9587 -70.4665 645.034 -94.6221 35.9533 -99.2688 -1145.52 ENERGY: 302400 6369.0311 12159.2532 5030.7028 221.0354 -113309.1175 1054.6080 1.7263 0.0000 35134.2369 -53338.5239 307.8243 -88472.7608 -53153.7888 307.9240 -12440.2959 -74.9983 454772.1471 2.6607 3.0928 SMD 302500 -11.3732 -13.9463 3.94848 0 0 -554.262 PRESSURE: 302500 -11967.5 -76.1829 -41.3976 -76.1829 -11749.5 -109.495 -41.3351 -96.5793 -13019.8 GPRESSURE: 302500 336.464 49.2926 -42.9699 -121.118 531.165 11.0563 -83.2812 -197.583 -744.654 PRESSAVG: 302500 588.428 -64.5389 155.164 -64.5389 530.062 -79.9597 158.726 -67.0843 -988.78 GPRESSAVG: 302500 597.488 -68.5007 165.461 -62.9935 524.538 -84.714 150.297 -72.0269 -990.84 ENERGY: 302500 6358.4315 12339.1693 5002.6662 257.7621 -113397.7147 1088.0918 3.1220 0.0000 35026.0110 -53322.4608 306.8761 -88348.4718 -53134.3130 308.1380 -12245.6052 40.9916 454546.6843 43.2365 43.7287 SMD 302600 -11.6261 -14.3104 3.99837 0 0 -571.94 PRESSURE: 302600 -12079.6 95.0473 100.787 95.0473 -11866.2 63.777 103.595 84.123 -13561.1 GPRESSURE: 302600 198.243 54.4688 56.1226 -38.9036 513.891 -41.8554 194.255 -135.139 -1303.02 PRESSAVG: 302600 418.004 -63.029 -18.4386 -63.029 658.725 -49.9566 -15.6989 -33.1249 -1061.9 GPRESSAVG: 302600 407.024 -69.8313 -21.425 -67.682 650.53 -47.9393 -10.6412 -23.9134 -1067.03 ENERGY: 302600 6280.3241 12290.2797 5060.7602 236.3606 -112984.7154 809.0041 3.2280 0.0000 35068.6565 -53236.1021 307.2498 -88304.7586 -53051.1918 307.8226 -12502.2975 -196.9615 455186.2964 4.9437 -3.1575 SMD 302700 -11.6432 -13.7625 4.12979 0 0 -617.942 PRESSURE: 302700 -11707.3 -319.45 -87.6166 -319.45 -11381.4 -458.967 -91.3965 -433.688 -12787.3 GPRESSURE: 302700 666.874 -236.546 93.108 -120.396 987.476 -417.047 86.9323 -132.803 -506.727 PRESSAVG: 302700 443.348 -48.0809 33.0611 -48.0809 552.362 110.281 30.7936 132.652 -1033.2 GPRESSAVG: 302700 448.116 -51.5484 36.2026 -43.9984 556.497 123.335 24.6408 128.028 -1028.63 ENERGY: 302700 6372.5940 12270.0227 5042.5943 259.8255 -113444.4534 1126.5712 1.9202 0.0000 35084.2868 -53286.6388 307.3867 -88370.9256 -53102.4027 308.3188 -11958.6797 382.5410 452889.2731 -12.4964 -8.0058 SMD 302800 -11.3078 -13.8547 3.88974 0 0 -534.897 PRESSURE: 302800 -11459.4 -195.786 -34.5451 -195.786 -11544.8 -44.6852 -30.5713 -22.8646 -13515.9 GPRESSURE: 302800 582.331 -53.8291 157.91 -64.4479 364.704 -83.6532 121.798 -97.9282 -1309.42 PRESSAVG: 302800 583.32 -49.9795 156.049 -49.9795 498.78 20.3455 155.582 43.4424 -1100.8 GPRESSAVG: 302800 574.722 -58.2696 162.8 -50.3191 497.895 7.4447 161.716 55.315 -1095.01 ENERGY: 302800 6280.5686 12247.4603 5041.1770 240.5315 -112894.6523 720.8928 2.6811 0.0000 35153.4737 -53207.8674 307.9929 -88361.3411 -53025.5914 308.4504 -12173.3563 -120.7943 454911.0744 -6.2334 -7.4645 SMD 302900 -11.8945 -14.0692 4.00863 0 0 -576.547 PRESSURE: 302900 -11776.2 -318.198 292.742 -318.198 -11205.2 -33.8305 297.533 -9.78712 -13539 GPRESSURE: 302900 392.565 -269.171 338.745 -178.878 464.235 -243.853 352.594 -100.446 -1610.68 PRESSAVG: 302900 680.048 -109.752 172.297 -109.752 656.505 48.8271 176.596 71.7924 -1313.13 GPRESSAVG: 302900 684.471 -100.634 158.765 -116.092 647.75 43.4825 173.892 65.835 -1314.44 ENERGY: 302900 6353.9824 12196.2918 4969.6632 248.6342 -113174.2796 959.0680 3.1968 0.0000 35237.8811 -53205.5621 308.7324 -88443.4432 -53021.2442 308.3899 -12173.4801 -251.2928 454530.1573 7.8078 5.9284 SMD 303000 -11.7472 -13.7909 3.82761 0 0 -514.011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 303000 -11788.4 -238.697 387.662 -238.697 -11443.1 123.741 394.481 143.87 -13182.7 GPRESSURE: 303000 385.139 -62.3327 290.297 -269.796 534.764 43.0907 330.937 139.805 -1229.11 PRESSAVG: 303000 549.701 -118.654 126.94 -118.654 609.796 13.1836 132.214 33.5877 -1128.81 GPRESSAVG: 303000 557.551 -119.358 121.207 -108.191 619.5 26.1142 122.274 31.3905 -1135.09 TIMING: 303000 CPU: 6909.98, 0.0229251/step Wall: 6909.98, 0.0229251/step, 36.2789 hours remaining, 175.964844 MB of memory 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 6352.6589 12374.9495 5013.3621 240.0567 -113359.3600 1131.1193 3.3981 0.0000 35179.5563 -53064.2592 308.2214 -88243.8155 -52881.5501 308.9770 -12138.0954 -103.0691 454299.3926 10.2291 13.9872 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 -11.4953 -13.7257 3.80504 0 0 -506.514 PRESSURE: 303100 -11745 57.0409 -269.699 57.0409 -11585.7 459.866 -262.745 482.674 -13000.1 GPRESSURE: 303100 658.298 -117.421 -150.78 -122.016 612.25 313.802 -157.414 371.366 -886.331 PRESSAVG: 303100 601.49 12.7994 202.266 12.7994 590.672 42.3825 211.477 64.5876 -1169.33 GPRESSAVG: 303100 604.187 10.5028 206.211 7.11441 598.332 42.3328 218.685 62.7004 -1171.22 ENERGY: 303100 6255.4948 12132.1474 5004.4126 237.3783 -113349.9927 1053.8262 3.7591 0.0000 35591.8221 -53071.1522 311.8334 -88662.9744 -52878.6290 309.4755 -12110.3029 128.0724 454890.5755 7.6108 10.4333 SMD 303200 -11.2902 -14.1139 3.99535 0 0 -572.975 PRESSURE: 303200 -12162.2 -59.6417 264.569 -59.6417 -11660.4 -23.2055 273.319 1.68374 -13087.6 GPRESSURE: 303200 568.869 -138.948 59.1217 -87.9537 620.835 89.1891 80.0485 210.097 -1119.8 PRESSAVG: 303200 544.884 -26.332 57.2115 -26.332 671.596 77.6096 62.8677 100.882 -1249.39 GPRESSAVG: 303200 539.377 -23.0994 56.719 -28.6766 660.386 73.3651 67.1434 101.911 -1245.27 ENERGY: 303200 6359.6871 12366.5172 5004.4550 261.8156 -113428.0609 1449.5933 2.7216 0.0000 34997.5192 -52985.7519 306.6265 -87983.2711 -52806.9458 308.7311 -12303.4042 23.2998 455717.8092 -10.9704 -15.1684 SMD 303300 -11.9355 -14.1764 3.8006 0 0 -505.667 PRESSURE: 303300 -11747.6 -40.1428 126.09 -40.1428 -11524 -70.9063 135.702 -55.2159 -13119.3 GPRESSURE: 303300 750.808 -155.162 14.0579 -44.2673 765.881 -118.404 28.7069 154.556 -1010.24 PRESSAVG: 303300 650.938 -119.359 71.4533 -119.359 588.259 -46.0636 78.1774 -24.7536 -1295.95 GPRESSAVG: 303300 652.805 -112.733 65.0528 -119.274 590.068 -46.338 74.8213 -16.1127 -1294.94 ENERGY: 303300 6398.5079 12233.1762 5027.1436 255.4539 -113329.0491 1358.8009 1.8606 0.0000 35126.3679 -52927.7382 307.7554 -88054.1061 -52752.7845 309.1684 -12130.2858 168.8153 455602.2081 -18.9177 -17.3566 SMD 303400 -11.7374 -14.8093 3.92119 0 0 -547.908 PRESSURE: 303400 -11628.2 -70.8256 253.73 -70.8256 -12195.1 122.869 262.698 125.13 -13159.2 GPRESSURE: 303400 741.767 -208.242 144.545 55.8666 131.082 155.336 110.656 133.086 -1321.24 PRESSAVG: 303400 649.901 -121.816 105.002 -121.816 575.16 65.3277 116.142 73.3557 -1181.54 GPRESSAVG: 303400 647.719 -126.524 103.261 -115.549 572.581 58.7405 115.133 66.0825 -1184.8 ENERGY: 303400 6358.9974 12276.8732 5047.0202 231.8694 -113300.7039 1123.7762 2.2896 0.0000 35349.0427 -52910.8352 309.7063 -88259.8779 -52725.0827 309.1967 -12327.4915 -149.4632 455974.8596 14.5074 11.8330 SMD 303500 -11.7154 -14.2547 3.96427 0 0 -563.22 PRESSURE: 303500 -12030.2 99.3938 68.0811 99.3938 -11837.6 261.624 72.4915 270.75 -13811.2 GPRESSURE: 303500 335.895 161.354 77.2618 72.1012 460.268 73.6148 55.542 340.323 -1677.94 PRESSAVG: 303500 671.327 -163.15 70.1408 -163.15 639.232 43.4002 76.1064 51.174 -1288.61 GPRESSAVG: 303500 669.895 -160.18 75.6079 -163.187 632.089 52.0628 76.438 45.5938 -1286.06 ENERGY: 303500 6321.2185 12281.7968 5005.8294 245.2566 -113037.3051 1040.6937 1.3932 0.0000 35172.8331 -52968.2838 308.1625 -88141.1170 -52782.6084 309.3025 -12559.6423 -293.9267 456336.7528 7.3164 5.3096 SMD 303600 -11.3615 -13.9155 4.15414 0 0 -629.529 PRESSURE: 303600 -11622.2 -176.312 -9.10882 -176.312 -11260.6 -82.7168 -6.61198 -70.1699 -13264.6 GPRESSURE: 303600 756.205 -67.846 18.4109 -122.346 763.603 12.7242 140.151 -97.317 -1273.6 PRESSAVG: 303600 517.645 -85.8496 74.651 -85.8496 700.403 128.5 79.0986 140.593 -1281.38 GPRESSAVG: 303600 518.584 -81.5457 73.9968 -80.7631 699.866 126.612 86.3064 134.618 -1280.17 ENERGY: 303600 6374.2705 12236.0677 5067.6544 273.5854 -113182.1073 1070.9613 0.8746 0.0000 35105.3741 -53053.3193 307.5715 -88158.6934 -52868.4247 308.8982 -12049.1262 82.0680 455336.8118 -21.1100 -20.5734 SMD 303700 -11.3355 -14.0067 3.87085 0 0 -531.461 PRESSURE: 303700 -11728.8 -68.484 387.623 -68.484 -11423 138.941 381.291 146.712 -13790.7 GPRESSURE: 303700 274.368 50.4769 339.805 -29.7926 525.461 114.627 246.943 61.2329 -1657.94 PRESSAVG: 303700 694.975 -72.491 79.1336 -72.491 573.069 26.8859 76.2375 38.1618 -1264.71 GPRESSAVG: 303700 689.758 -78.1502 85.1388 -77.6908 581.692 27.4086 59.4859 41.1022 -1265.24 ENERGY: 303700 6303.3574 12301.4490 5038.3520 242.8061 -113253.7347 1109.7967 1.2095 0.0000 35146.1204 -53110.6435 307.9284 -88256.7639 -52923.1984 308.4850 -12314.1662 -286.0373 455225.3015 1.1102 2.0699 SMD 303800 -11.3603 -13.9798 3.73167 0 0 -483.461 PRESSURE: 303800 -10908.3 -274.103 408.678 -274.103 -11339 310.817 398.688 309.469 -13348.7 GPRESSURE: 303800 1334.77 -287.857 117.908 -59.6537 767.829 91.6901 94.6217 249.39 -1396.04 PRESSAVG: 303800 589.849 -14.9334 85.688 -14.9334 680.729 -19.2819 77.3377 -18.1312 -1263.89 GPRESSAVG: 303800 596.396 -13.2382 89.4508 -21.9282 680.679 -28.5517 89.1879 -14.5105 -1263.2 ENERGY: 303800 6285.5075 12254.8982 5002.6258 249.4973 -113194.8742 1173.8207 2.4478 0.0000 35149.5759 -53076.5010 307.9587 -88226.0769 -52888.8940 308.6026 -11865.3063 235.5223 454865.9504 2.2299 4.6248 SMD 303900 -11.2034 -14.0442 4.00542 0 0 -578.907 PRESSURE: 303900 -11572.7 25.3098 160.648 25.3098 -11107.5 251.061 154.188 260.156 -13069.4 GPRESSURE: 303900 788.246 217.378 -88.2021 91.3313 1086.1 40.0613 52.5555 141.73 -925.161 PRESSAVG: 303900 680.221 -58.7223 75.5624 -58.7223 578.607 88.5179 70.3822 93.7873 -1243.6 GPRESSAVG: 303900 678.809 -63.2539 70.1806 -46.8952 581.392 102.073 73.3476 94.545 -1236.97 ENERGY: 303900 6346.5496 12287.1440 5039.5738 239.8748 -113353.8486 1163.5111 2.1973 0.0000 35108.2769 -53166.7211 307.5969 -88274.9979 -52983.7389 308.8082 -11916.5358 316.3954 454856.1268 5.0752 7.7441 SMD 304000 -11.2056 -14.1345 3.99133 0 0 -574.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 304000 -11981 -285.172 243.984 -285.172 -11500.1 -128.215 235.984 -112.002 -13053.8 GPRESSURE: 304000 502.57 -142.757 189.216 -115.012 404.111 -52.8273 132.378 10.1942 -977.042 PRESSAVG: 304000 539.347 0.699369 74.4029 0.699369 670.404 70.1262 66.7718 85.3905 -1287.39 GPRESSAVG: 304000 543.04 -0.624443 69.7253 -9.2498 665.64 54.1544 62.2586 93.7283 -1290.69 TIMING: 304000 CPU: 6932.9, 0.0229107/step Wall: 6932.9, 0.0229107/step, 36.2499 hours remaining, 175.964844 MB of memory 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 6340.7539 12278.8373 5002.0355 252.5885 -113273.4188 1008.4025 1.3355 0.0000 35264.1726 -53125.2930 308.9627 -88389.4656 -52939.2827 309.6816 -12178.3113 -23.4538 454506.0325 -25.8812 -27.3375 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 -11.5226 -13.9438 3.78635 0 0 -503.498 PRESSURE: 304100 -11919.2 19.4476 119.465 19.4476 -11365.9 268.951 117.699 273.833 -13216.9 GPRESSURE: 304100 422.313 -52.8757 75.5622 187.881 678.895 51.2665 47.0152 121.346 -1047.33 PRESSAVG: 304100 562.543 -52.4298 -26.3587 -52.4298 649.276 75.8744 -29.3849 83.569 -1274.93 GPRESSAVG: 304100 563.196 -56.4789 -12.8185 -47.2705 647.859 82.6193 -26.2414 70.0072 -1280.4 ENERGY: 304100 6405.7874 12291.9893 5007.4712 253.2815 -113133.3855 1133.2484 2.0113 0.0000 34900.6863 -53138.9101 305.7781 -88039.5963 -52951.7296 308.5823 -12167.3430 17.9605 455063.1267 -21.0373 -23.1164 SMD 304200 -11.4639 -14.1812 4.04856 0 0 -594.935 PRESSURE: 304200 -12151.2 -101.11 420.717 -101.11 -11354 551.077 425.335 552.761 -13636 GPRESSURE: 304200 46.3757 -140.217 336.889 -103.845 522.086 305.164 317.675 491.623 -1484.94 PRESSAVG: 304200 539.088 -119.898 -1.69421 -119.898 645.385 48.5929 -3.5455 51.2647 -1113.87 GPRESSAVG: 304200 531.125 -109.643 -12.8564 -116.991 650.23 55.9177 -3.98259 52.7521 -1112.07 ENERGY: 304200 6422.8550 12387.5563 4995.1986 249.2268 -113416.5185 1088.1495 2.4477 0.0000 35167.1888 -53103.8960 308.1130 -88271.0848 -52923.4744 308.8548 -12380.4088 -305.4912 456177.9254 23.5332 23.0958 LDB: ============= START OF LOAD BALANCING ============== 6946.16 LDB: ============== END OF LOAD BALANCING =============== 6946.16 SMD 304300 -11.7024 -14.0713 3.61261 0 0 -443.834 PRESSURE: 304300 -11389.2 -321.751 -178.783 -321.751 -10944.7 -35.8715 -166.853 -30.0009 -13117.2 GPRESSURE: 304300 777.923 109.352 -32.5049 -203.786 750.853 -272.251 -92.402 -148.659 -991.098 PRESSAVG: 304300 525.455 -82.0109 -58.7712 -82.0109 651.909 91.6131 -52.263 93.3679 -1237.38 GPRESSAVG: 304300 530.172 -80.7591 -57.089 -71.0454 654.869 94.2188 -61.4249 86.1991 -1237.14 ENERGY: 304300 6496.7158 12143.0123 5002.3487 259.9673 -113394.7164 1263.1310 1.8885 0.0000 35147.8530 -53079.7996 307.9436 -88227.6526 -52900.5683 308.3881 -11817.0334 179.2261 455720.6354 -20.0065 -17.3666 LDB: ============= START OF LOAD BALANCING ============== 6948.45 LDB: TIME 6948.45 LOAD: AVG 1.56413 MAX 1.62577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28436 LDB: TIME 6948.45 LOAD: AVG 1.56413 MAX 1.62577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28436 LDB: ============== END OF LOAD BALANCING =============== 6948.45 SMD 304400 -11.7937 -14.3227 3.6288 0 0 -449.808 PRESSURE: 304400 -11906.2 -98.978 -258.67 -98.978 -11639.7 29.5373 -252.646 31.8668 -13808.5 GPRESSURE: 304400 324.081 18.6025 -85.2502 54.0117 675.678 56.5477 -266.553 42.5646 -1493.99 PRESSAVG: 304400 631.161 66.898 -37.8451 66.898 608.598 100.242 -29.8188 101.266 -1246.71 GPRESSAVG: 304400 633.948 50.5638 -33.3242 59.5256 606.28 98.2253 -23.7798 105.985 -1245.76 ENERGY: 304400 6417.9967 12175.6276 5044.0249 257.7899 -113479.7033 1269.8123 2.0968 0.0000 35200.2891 -53112.0659 308.4030 -88312.3550 -52925.1042 308.8216 -12451.4583 -164.7431 456091.8514 -2.3156 -1.8434 SMD 304500 -11.8074 -14.3397 3.7177 0 0 -481.039 PRESSURE: 304500 -11757.4 69.1567 -147.567 69.1567 -11845.5 155.413 -142.289 153.021 -13682.7 GPRESSURE: 304500 475.567 -25.5893 -44.7217 46.4122 725.339 35.8765 -239.291 84.9817 -1472.42 PRESSAVG: 304500 630.126 -63.4342 -81.7955 -63.4342 693.172 83.5551 -76.0706 83.4136 -1283.88 GPRESSAVG: 304500 634.831 -69.3732 -84.1926 -62.9749 695.089 77.8228 -76.6207 88.4703 -1286.85 ENERGY: 304500 6372.0425 12353.9608 5076.4481 257.2917 -113569.3836 1325.7030 2.1900 0.0000 35120.8443 -53060.9031 307.7070 -88181.7475 -52874.2227 309.0135 -12428.5400 -90.5052 455707.6883 13.1403 14.3569 SMD 304600 -11.473 -13.8715 4.07413 0 0 -605.209 PRESSURE: 304600 -11340.5 -164.315 -40.4773 -164.315 -11251 -95.0271 -36.1374 -92.6908 -13015.2 GPRESSURE: 304600 958.96 -179.749 42.8142 -209.664 1215.9 -180.543 133.174 -142.861 -845.016 PRESSAVG: 304600 738.366 -47.7041 56.9153 -47.7041 658.317 107.324 63.3269 108.6 -1367 GPRESSAVG: 304600 731.357 -36.9122 43.8285 -50.8077 653.002 104.646 61.6989 114.847 -1360.35 ENERGY: 304600 6418.3585 12260.0292 5106.9145 271.1192 -113641.7714 1355.3873 2.2268 0.0000 35232.7387 -52994.9971 308.6873 -88227.7358 -52813.1855 309.0447 -11868.8907 443.2797 454493.0452 9.8932 8.0025 SMD 304700 -11.9354 -14.1785 4.16621 0 0 -637.543 PRESSURE: 304700 -11778.4 421.069 -233.605 421.069 -11720.9 16.8449 -223.456 22.848 -13193 GPRESSURE: 304700 701.752 -46.6221 80.626 149.276 622.886 -77.6918 -108.471 76.3803 -1210.2 PRESSAVG: 304700 664.312 40.558 -88.6478 40.558 585.322 154.88 -78.3639 156.497 -1255.95 GPRESSAVG: 304700 659.549 31.112 -83.7558 43.7987 596.72 161.894 -68.6708 153.518 -1261.07 ENERGY: 304700 6334.1716 12348.9792 5001.9836 234.3419 -113388.7612 1261.8603 2.4540 0.0000 35154.6204 -53050.3502 308.0029 -88204.9707 -52866.0029 309.0383 -12230.7539 38.1463 454953.1520 -2.1038 -1.6007 SMD 304800 -11.5525 -14.4627 3.78515 0 0 -505.511 PRESSURE: 304800 -11856.1 7.36266 -2.29224 7.36266 -11904.1 372.651 -5.56968 373.664 -13424.1 GPRESSURE: 304800 466.451 -192.575 159.99 -156.375 505.449 301.825 58.1687 130.213 -1370.98 PRESSAVG: 304800 641.832 -18.705 -54.4414 -18.705 602.653 51.3567 -54.4197 56.9773 -1142.97 GPRESSAVG: 304800 652.96 -10.7704 -44.5693 -20.3877 594.623 44.8276 -60.5611 56.4415 -1154.58 ENERGY: 304800 6468.1643 12225.1624 5093.4615 255.5156 -113145.3795 1067.4624 2.3782 0.0000 35068.2910 -52964.9440 307.2466 -88033.2350 -52779.9980 308.7164 -12394.7734 -133.0271 455089.9689 33.8384 31.0002 SMD 304900 -12.1311 -14.501 4.11162 0 0 -619.274 PRESSURE: 304900 -11083.2 159.893 -198.893 159.893 -11639 322.366 -207.28 325.41 -13558.3 GPRESSURE: 304900 1148.55 6.20075 -25.0366 142.188 721.108 173.945 22.1269 -11.8754 -1213.08 PRESSAVG: 304900 565.092 -33.9131 66.8117 -33.9131 597.801 31.2812 61.3794 34.3076 -1129.26 GPRESSAVG: 304900 558.169 -22.9284 57.6205 -34.3895 600.078 36.0216 51.6179 35.4734 -1126.01 ENERGY: 304900 6445.4575 12303.6422 5050.3302 241.6868 -113266.4243 1043.8839 2.9060 0.0000 35203.3859 -52975.1319 308.4302 -88178.5178 -52790.1699 308.7074 -12093.4798 218.8601 454690.4212 11.2097 10.7471 SMD 305000 -11.7009 -14.6208 3.87874 0 0 -538.721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 305000 -11984.9 70.0139 205.843 70.0139 -11703.9 9.7794 203.174 13.449 -13855.8 GPRESSURE: 305000 372.845 -21.6469 205.671 -4.2079 557.483 76.8068 141.241 58.3699 -1588.69 PRESSAVG: 305000 607.898 -3.72922 -16.1253 -3.72922 680.003 34.3359 -20.3207 36.0849 -1321.35 GPRESSAVG: 305000 608.63 -16.1996 -15.1489 0.179521 676.128 25.8127 -7.1966 32.0632 -1319.66 TIMING: 305000 CPU: 6955.83, 0.0229319/step Wall: 6955.83, 0.0229319/step, 36.2769 hours remaining, 175.964844 MB of memory 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 6453.3942 12227.7881 5095.4749 237.0792 -113178.7954 1095.3648 2.1674 0.0000 35049.7753 -53017.7514 307.0843 -88067.5268 -52830.9523 309.2503 -12514.8782 -219.4551 454846.6119 -11.1486 -11.6335 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 -11.6533 -14.3666 3.86355 0 0 -533.791 PRESSURE: 305100 -11569.4 140.65 -102.381 140.65 -11362.3 60.1039 -106.657 75.1716 -13336 GPRESSURE: 305100 741.629 165.686 -102.086 194.371 786.504 93.5932 -194.44 130.586 -1212.65 PRESSAVG: 305100 670.906 -13.6951 -7.04854 -13.6951 601.333 -0.215378 -9.94322 6.47211 -1339.2 GPRESSAVG: 305100 673.153 -19.5112 -3.86967 -17.1707 602.956 6.96502 -7.2479 1.32184 -1338.65 ENERGY: 305100 6331.4163 12324.2743 5055.5145 234.2973 -113211.0680 1068.5103 2.2371 0.0000 35213.4248 -52981.3933 308.5181 -88194.8181 -52797.1791 308.5647 -12089.2595 105.1606 455024.4883 -22.3205 -20.8457 SMD 305200 -11.969 -14.7115 4.14628 0 0 -632.356 PRESSURE: 305200 -11682.9 24.6069 141.431 24.6069 -11140.2 -93.1044 140.973 -75.5529 -13333.2 GPRESSURE: 305200 574.267 -150.766 115.53 1.77172 594.414 -39.5506 23.7269 -189.069 -1534.19 PRESSAVG: 305200 633.103 -17.5892 92.1518 -17.5892 656.922 40.5132 88.8434 55.3712 -1279.76 GPRESSAVG: 305200 637.08 -3.46212 103.027 -28.6409 652.275 30.6637 82.8134 66.5866 -1279.78 ENERGY: 305200 6376.6340 12246.7148 5042.8358 239.5644 -113231.5693 983.1279 2.7623 0.0000 35283.3057 -53056.6243 309.1304 -88339.9300 -52871.9358 308.7557 -12052.1375 -121.8368 454321.5657 3.4205 3.1930 SMD 305300 -12.2302 -14.2727 4.14376 0 0 -631.827 PRESSURE: 305300 -11658.2 -156.313 250.331 -156.313 -11724.6 114.3 243.589 126.156 -13939.8 GPRESSURE: 305300 527.905 -102.109 135.747 -266.597 403.341 -15.2728 190.519 108.545 -1750.86 PRESSAVG: 305300 759.622 -117.132 -15.218 -117.132 613.312 18.2287 -20.0013 31.2824 -1343.65 GPRESSAVG: 305300 758.578 -116.953 -23.5371 -110.028 608.253 28.8974 -33.3325 21.0563 -1333.3 ENERGY: 305300 6265.8815 12197.5675 5092.9258 254.2422 -113012.7353 852.1960 2.5012 0.0000 35220.0736 -53127.3476 308.5764 -88347.4212 -52938.4897 308.9563 -12440.8414 -273.2054 454563.7957 9.7624 11.1769 SMD 305400 -11.7071 -14.2857 3.94163 0 0 -561.956 PRESSURE: 305400 -11863.8 -116.739 31.7098 -116.739 -11966.6 63.2004 29.8514 71.1639 -13878 GPRESSURE: 305400 248.86 -184.5 134.793 -135.791 487.513 57.6417 -65.5652 -17.7763 -1589.2 PRESSAVG: 305400 722.012 -64.4415 -1.97044 -64.4415 646.434 -30.4854 -5.19958 -20.837 -1331.69 GPRESSAVG: 305400 709.29 -77.1287 0.362596 -58.8736 650.16 -23.5858 3.25345 -9.02997 -1323.96 ENERGY: 305400 6381.5937 12274.1453 5043.6573 249.9806 -113630.8506 1168.5447 3.1349 0.0000 35208.4059 -53301.3882 308.4742 -88509.7941 -53114.3153 308.8391 -12569.4812 -284.2751 453769.8865 12.2517 11.8292 SMD 305500 -12.1393 -14.4657 3.81093 0 0 -516.901 PRESSURE: 305500 -11090.6 -299.411 19.6258 -299.411 -10949.2 -45.3214 26.0858 -24.6617 -12479.3 GPRESSURE: 305500 1055.41 -66.058 5.24373 -141.844 1296.38 -198.313 57.7326 -158.198 -415.789 PRESSAVG: 305500 638.398 -9.86124 69.292 -9.86124 622.178 -29.4835 74.6084 -13.2001 -1289.28 GPRESSAVG: 305500 645.575 1.2092 72.157 -24.0139 629.359 -17.4257 64.995 -24.8349 -1300.23 ENERGY: 305500 6316.2067 12198.2870 5040.7252 252.5989 -113470.0826 1188.1813 3.1671 0.0000 35115.3878 -53355.5286 307.6592 -88470.9165 -53176.9069 308.6400 -11506.3620 645.3336 453193.7532 -9.5689 -8.4320 SMD 305600 -12.1266 -14.3186 4.24916 0 0 -669.485 PRESSURE: 305600 -11336.3 39.1535 -163.394 39.1535 -11585.5 -264.187 -151.879 -244.795 -13502.8 GPRESSURE: 305600 862.645 -89.0321 -211.123 64.6132 675.544 -105.056 -5.60189 -111.721 -1049.13 PRESSAVG: 305600 684.729 -7.6154 -7.56306 -7.6154 502.089 -82.4886 2.59002 -62.6431 -1159.92 GPRESSAVG: 305600 687.297 -13.7933 -23.021 2.31937 499.533 -99.4595 24.5971 -61.0299 -1161.42 ENERGY: 305600 6340.2442 12166.9841 5060.0341 249.6363 -113447.2304 1171.7602 1.4156 0.0000 35030.6727 -53426.4830 306.9170 -88457.1557 -53238.4707 307.8956 -12141.5313 163.0196 454677.1061 8.9651 8.4713 SMD 305700 -11.6851 -14.076 3.7707 0 0 -503.62 PRESSURE: 305700 -12002.4 -94.3983 -22.7486 -94.3983 -12177.3 -380.459 -17.7245 -359.257 -13950.5 GPRESSURE: 305700 238.5 -218.468 -15.6683 -304.499 86.7242 74.9142 60.2552 -153.638 -1472.29 PRESSAVG: 305700 531.337 -78.1906 59.1337 -78.1906 560.117 -73.8282 63.3182 -54.5776 -1080.87 GPRESSAVG: 305700 522.386 -84.3179 72.2565 -83.9796 560.398 -73.3663 46.3493 -55.2172 -1079.5 ENERGY: 305700 6264.8910 12207.9691 5028.3435 257.3358 -113105.8838 811.7856 2.5188 0.0000 35241.7764 -53291.2636 308.7665 -88533.0400 -53099.2211 308.3526 -12710.0580 -382.3569 454879.7690 3.5289 1.0959 SMD 305800 -11.4673 -14.3043 3.66428 0 0 -466.997 PRESSURE: 305800 -11106.1 66.3754 192.684 66.3754 -11408.9 -321.987 203.779 -290.361 -12731.2 GPRESSURE: 305800 862.85 184.992 135.836 155.104 793.407 -54.7847 65.455 71.6608 -561.407 PRESSAVG: 305800 598.845 -10.7726 102.65 -10.7726 561.114 -2.11741 110.159 23.3927 -1070.83 GPRESSAVG: 305800 604.424 -15.0364 107.779 -4.72238 560.287 -4.33072 116.706 32.2522 -1072.74 ENERGY: 305800 6309.9278 12182.5508 5078.9412 252.3192 -113526.7183 1197.4780 3.5537 0.0000 35174.2723 -53327.6752 308.1751 -88501.9475 -53138.1092 308.9520 -11748.6970 364.9500 453679.4366 29.7094 30.6566 SMD 305900 -12.0633 -13.8673 3.97724 0 0 -576.064 PRESSURE: 305900 -11261.3 92.1006 201.235 92.1006 -11403.4 -161.354 214.606 -122.172 -13314 GPRESSURE: 305900 977.906 239.299 240.877 339.847 898.402 -185.576 325.913 10.9807 -990.279 PRESSAVG: 305900 571.766 -138.322 86.5164 -138.322 525.193 29.429 102.734 66.4625 -1135.99 GPRESSAVG: 305900 571.536 -115.779 87.0394 -149.61 526.043 33.0201 112.438 63.4582 -1134.49 ENERGY: 305900 6280.2694 12077.5306 5016.8377 249.7746 -113395.9260 1133.8212 4.5588 0.0000 35238.8946 -53394.2391 308.7413 -88633.1337 -53205.5305 308.4234 -11992.8953 295.3429 454307.8659 -13.0095 -12.3039 SMD 306000 -12.2822 -13.7882 4.17901 0 0 -646.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 306000 -11641.8 -108.654 -79.3103 -108.654 -12485.5 62.9099 -71.9001 94.0134 -13508.3 GPRESSURE: 306000 363.276 39.5604 23.2577 -115.481 172.195 -22.9347 3.9768 -68.1065 -1222.74 PRESSAVG: 306000 459.517 -111.727 68.5486 -111.727 591.306 58.1337 75.7612 91.81 -1045.82 GPRESSAVG: 306000 457.21 -119.564 65.2201 -97.8813 595.017 44.8368 70.7494 84.0677 -1042.22 TIMING: 306000 CPU: 6978.76, 0.0229289/step Wall: 6978.76, 0.0229289/step, 36.2658 hours remaining, 175.964844 MB of memory 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 6393.6173 12272.0348 5026.5311 237.1212 -113823.9809 1275.9699 3.3178 0.0000 35184.3053 -53431.0835 308.2630 -88615.3888 -53244.2185 307.6946 -12545.1997 -229.0888 454432.5307 1.6666 3.3356 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 -12.0466 -13.9837 3.85462 0 0 -534.161 PRESSURE: 306100 -11824.5 -290.8 134.731 -290.8 -12102.5 79.0401 146.565 104.393 -13432.4 GPRESSURE: 306100 344.43 -132.028 112.451 -327.88 420.9 -44.7497 295.066 24.2239 -1197.6 PRESSAVG: 306100 635.594 -83.4912 22.125 -83.4912 587.615 -6.12771 30.0715 21.1842 -1189.83 GPRESSAVG: 306100 642.695 -90.2921 19.1938 -91.6465 580.172 -0.922594 33.4017 36.587 -1189.2 ENERGY: 306100 6403.6205 12205.3778 5054.9808 247.2986 -113409.9987 936.1715 2.6049 0.0000 35080.5966 -53479.3479 307.3544 -88559.9445 -53296.5135 308.3716 -12453.1336 -144.0887 455117.4597 11.1262 11.2224 SMD 306200 -11.5407 -14.1981 3.92813 0 0 -560.046 PRESSURE: 306200 -11601.9 -126.179 143.879 -126.179 -12156.5 225.873 151.213 243.839 -13643.3 GPRESSURE: 306200 636.778 -142.812 -115.622 -29.447 609.368 26.535 93.2777 -77.8975 -1110.02 PRESSAVG: 306200 581.45 -154.984 71.1805 -154.984 551.738 91.7798 77.6398 112.652 -1114.22 GPRESSAVG: 306200 574.151 -151.552 74.1299 -142.845 556.476 98.1156 67.9179 106.287 -1120.14 ENERGY: 306200 6342.4357 12299.2836 5010.5253 253.0758 -113703.0869 1216.9604 2.8275 0.0000 35110.4589 -53467.5197 307.6160 -88577.9787 -53282.2689 308.2772 -12467.2298 45.3759 453396.9497 6.3214 3.4963 SMD 306300 -11.3746 -13.9361 4.08213 0 0 -613.892 PRESSURE: 306300 -12073.7 -164.488 251.015 -164.488 -11675.6 82.168 257.949 100.664 -13779.8 GPRESSURE: 306300 302.089 -52.0595 199.588 -52.0113 442.273 64.343 306.983 -3.28124 -1654.21 PRESSAVG: 306300 596.466 -151.963 19.9519 -151.963 536.316 9.93942 25.1115 27.9893 -1178.58 GPRESSAVG: 306300 602.59 -147.28 17.9958 -153.906 526.008 7.82245 26.766 25.5006 -1179.09 ENERGY: 306300 6337.7559 12216.3967 5030.3375 248.7021 -113242.4236 776.1153 3.0969 0.0000 35110.4691 -53519.5501 307.6161 -88630.0192 -53328.6464 307.5342 -12509.6942 -303.2838 455085.5662 -15.2653 -16.8299 SMD 306400 -11.802 -13.9312 3.94954 0 0 -568.18 PRESSURE: 306400 -11225.4 -114.483 2.20467 -114.483 -12062.7 -27.0148 4.53887 -6.07286 -12478.2 GPRESSURE: 306400 897.445 -157 79.5826 82.6349 372.616 -85.7496 119.566 -43.131 -857.782 PRESSAVG: 306400 635.125 -74.003 134.285 -74.003 460.265 -22.2278 137.079 -0.488645 -1034.08 GPRESSAVG: 306400 635.811 -80.4398 125.57 -69.6373 464.611 -15.4772 143.822 -4.13268 -1035.01 ENERGY: 306400 6302.4645 12116.6385 5030.1287 243.6390 -113545.6499 1213.9589 2.1005 0.0000 35114.0647 -53522.6552 307.6476 -88636.7199 -53333.9288 307.8986 -11922.1205 137.4264 454385.7341 20.4376 21.8035 SMD 306500 -11.641 -13.8026 4.03528 0 0 -598.311 PRESSURE: 306500 -11212.2 -368.423 -8.40226 -368.423 -11914.3 160.605 -5.9313 179.872 -12474.9 GPRESSURE: 306500 886.651 -197.318 119.784 -116.464 488.683 -2.41827 -31.4479 92.646 -674.024 PRESSAVG: 306500 658.772 -179.266 9.40472 -179.266 413.438 -4.23744 13.2615 16.5874 -1057.81 GPRESSAVG: 306500 650.971 -164.958 16.164 -182.349 416.251 -13.3881 9.80663 27.1137 -1062.16 ENERGY: 306500 6384.8759 12319.2817 4958.1426 250.0579 -113792.1323 1429.4426 2.1578 0.0000 34963.7597 -53484.4143 306.3307 -88448.1740 -53299.4798 307.6532 -11867.1444 233.7700 454092.3578 4.7996 1.6875 SMD 306600 -11.5086 -13.9447 4.00718 0 0 -588.895 PRESSURE: 306600 -11863.1 -325.565 202.004 -325.565 -11768.8 108.518 201.322 137.872 -12630.7 GPRESSURE: 306600 518.163 -105.402 43.0944 -191.228 589.71 21.1121 -42.5138 35.8193 -653.078 PRESSAVG: 306600 593.41 -161.129 -15.2679 -161.129 421.457 -67.2578 -13.3857 -44.1166 -1093.06 GPRESSAVG: 306600 596.799 -171.062 -16.2509 -159.702 422.75 -55.1286 -19.7724 -45.0253 -1087.3 ENERGY: 306600 6430.2520 12204.8458 5038.5805 230.3732 -113917.3233 1273.8489 5.0378 0.0000 35231.3627 -53503.0224 308.6753 -88734.3851 -53317.7503 308.2382 -12087.5450 151.5983 454559.5224 -26.0645 -22.5837 SMD 306700 -11.9337 -14.2636 4.21302 0 0 -660.751 PRESSURE: 306700 -11631 -431.065 230.448 -431.065 -11958.4 -333.132 229.515 -310.057 -13149.1 GPRESSURE: 306700 517.249 -76.8953 80.282 -405.205 216.369 -115.915 127.24 -81.8753 -1101.16 PRESSAVG: 306700 586.697 -144.779 -30.0119 -144.779 436.85 -112.946 -30.3281 -86.0569 -1044.26 GPRESSAVG: 306700 586.616 -144.213 -32.3467 -153.82 434.962 -117.147 -26.6806 -77.3432 -1045.91 ENERGY: 306700 6391.4633 12262.8581 5012.5580 241.2635 -113490.5303 1121.5222 3.9333 0.0000 34990.9934 -53465.9383 306.5693 -88456.9318 -53281.7829 308.3193 -12246.1733 -122.5150 454321.0645 -6.9029 -8.1109 SMD 306800 -12.0259 -14.0281 4.26093 0 0 -677.742 PRESSURE: 306800 -11164 -549.404 224.694 -549.404 -11399.5 -312.413 230.652 -291.789 -12900.3 GPRESSURE: 306800 923.195 -208.986 12.178 -173.943 868.167 -64.6771 161.061 -170.301 -1004.89 PRESSAVG: 306800 629.163 -248.136 3.17993 -248.136 428.249 -13.6033 4.13894 9.38035 -1009.14 GPRESSAVG: 306800 624.776 -250.353 0.0405948 -243.909 427.22 -16.377 11.0947 1.16571 -1005.27 ENERGY: 306800 6307.8998 12272.2766 5030.2298 247.8777 -113580.6518 1191.5079 2.7329 0.0000 35072.2890 -53455.8381 307.2816 -88528.1271 -53267.9682 307.5821 -11821.2725 262.1560 453978.6559 16.0901 15.5768 SMD 306900 -11.6814 -14.4337 4.23589 0 0 -669.393 PRESSURE: 306900 -11875.1 -575.739 404.195 -575.739 -12019.8 -166.411 412.24 -155.024 -13451.4 GPRESSURE: 306900 199.158 -332.605 288.246 -241.839 292.842 -62.495 248.608 -66.9679 -1454.95 PRESSAVG: 306900 555.062 -225.129 106.523 -225.129 518.849 -94.1965 112.593 -78.8518 -1116.69 GPRESSAVG: 306900 562.45 -217.585 106.799 -220.773 528.575 -100.117 106.819 -91.3005 -1113.52 ENERGY: 306900 6428.3279 12132.6243 5061.4650 247.0893 -113412.8751 919.5332 2.4201 0.0000 35087.9941 -53533.4214 307.4192 -88621.4154 -53347.7731 307.9388 -12448.7432 -320.9826 453047.8546 -14.2601 -7.4966 SMD 307000 -11.4552 -14.558 4.12652 0 0 -631.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 307000 -11907.6 -206.388 300.692 -206.388 -12347.7 -343.914 306.897 -341.755 -12897.3 GPRESSURE: 307000 475.047 -156.99 313.281 -173.433 249.201 -133.653 236.317 -21.4682 -881.315 PRESSAVG: 307000 550.785 -172.169 62.4265 -172.169 468.626 -118.128 70.4331 -112.053 -981.715 GPRESSAVG: 307000 552.376 -179.744 59.8791 -181.055 461.088 -105.562 76.7302 -107.368 -982.984 TIMING: 307000 CPU: 7001.71, 0.0229579/step Wall: 7001.71, 0.0229579/step, 36.3054 hours remaining, 175.964844 MB of memory 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 6401.4188 12295.8984 5051.5545 257.5216 -113660.5628 1089.6806 3.5444 0.0000 34978.3568 -53582.5877 306.4586 -88560.9444 -53401.9543 307.5626 -12384.1722 -52.3556 453529.1635 12.5653 10.1602 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 -11.2468 -14.2759 4.03885 0 0 -601.637 PRESSURE: 307100 -11516.7 -194.818 58.9813 -194.818 -11732 -276.567 62.2864 -279.725 -13109.1 GPRESSURE: 307100 935.526 -128.729 -71.2633 -84.6559 695.931 -123.241 86.6828 -149.911 -606.816 PRESSAVG: 307100 586.296 -181.693 102.05 -181.693 397.246 -122.073 108.187 -119.087 -930.01 GPRESSAVG: 307100 587.702 -179.484 101.624 -176.485 404.064 -126.015 102.605 -117.324 -940.836 ENERGY: 307100 6431.9253 12207.0807 5001.4357 254.2902 -114009.9635 1466.2293 1.9846 0.0000 35060.7809 -53586.2367 307.1808 -88647.0176 -53407.7623 307.9441 -12119.2536 341.5468 452767.9501 17.8436 16.9765 SMD 307200 -11.5062 -14.049 3.99914 0 0 -588.188 PRESSURE: 307200 -11649 -491.436 253.687 -491.436 -11992.3 -162.762 255.654 -158.364 -13361.2 GPRESSURE: 307200 706.568 -249.521 307.195 -89.5886 411.178 -17.6264 144.199 65.2081 -1138.51 PRESSAVG: 307200 554.335 -275.113 30.7951 -275.113 547.281 -71.3213 34.259 -69.979 -1123.32 GPRESSAVG: 307200 549.369 -275.757 38.3547 -265.632 534.927 -68.3984 33.6979 -66.0438 -1112.72 ENERGY: 307200 6417.7242 12279.6002 5047.5066 254.5641 -113851.5088 1231.1084 1.1957 0.0000 35071.2423 -53548.5674 307.2724 -88619.8097 -53358.9599 307.1649 -12334.1630 -6.9200 453864.1793 -7.2333 -9.4738 SMD 307300 -11.638 -13.5108 3.89931 0 0 -553.855 PRESSURE: 307300 -11911 -235.13 275.07 -235.13 -12183.8 -144.762 274.069 -131.862 -13182.7 GPRESSURE: 307300 567.655 -183.075 146.569 -177.285 475.405 -40.286 -22.5011 161.214 -917.218 PRESSAVG: 307300 653.508 -192.382 90.7355 -192.382 492.595 -20.7923 87.3638 -13.7877 -1106.03 GPRESSAVG: 307300 647.718 -184.735 92.9876 -198.033 497.702 -29.6506 91.0143 -20.0062 -1112.09 ENERGY: 307300 6436.0113 12192.5366 4973.2902 239.0441 -113562.4715 1136.7393 1.2757 0.0000 34957.5816 -53625.9928 306.2766 -88583.5744 -53439.0414 307.1316 -12425.8494 41.9471 454701.1846 13.3573 11.1099 SMD 307400 -11.6176 -13.4434 3.84867 0 0 -536.61 PRESSURE: 307400 -11848 -213.506 113.712 -213.506 -11917.4 4.8772 113.167 14.5763 -13571.6 GPRESSURE: 307400 440.584 -163.645 48.6947 -173.734 442.795 196.25 48.9066 -95.522 -1185.54 PRESSAVG: 307400 543.079 -122.945 137.668 -122.945 488.057 -6.46564 135.814 7.04415 -993.596 GPRESSAVG: 307400 550.854 -115.463 130.171 -132.528 495.521 -4.8315 144.209 6.07215 -997.7 ENERGY: 307400 6379.0700 12208.0780 5030.9202 254.1132 -113802.8791 1371.7703 1.8951 0.0000 34913.5405 -53643.4919 305.8907 -88557.0324 -53457.3330 307.0442 -12445.6347 -100.7189 454672.9219 12.5132 16.2248 SMD 307500 -11.1154 -13.9824 3.79849 0 0 -519.525 PRESSURE: 307500 -11474.8 -497.901 50.2392 -497.901 -11878.2 -161.431 57.0187 -147.956 -13460.9 GPRESSURE: 307500 746.641 -317.793 1.9704 -234.662 688.997 -73.0764 170.461 -129.135 -1138.71 PRESSAVG: 307500 591.388 -96.5446 105.421 -96.5446 512.16 -125.663 109.354 -110.241 -1176.07 GPRESSAVG: 307500 583.596 -114.508 107.72 -90.1885 505.641 -126.017 90.7034 -104.264 -1171.46 ENERGY: 307500 6404.8297 12140.7911 5078.3074 230.9998 -113958.2036 1421.5390 3.4636 0.0000 35059.0465 -53619.2264 307.1656 -88678.2729 -53432.1060 307.2614 -12271.2839 98.9773 454407.7751 -24.1733 -27.4082 SMD 307600 -11.657 -14.288 3.75066 0 0 -503.257 PRESSURE: 307600 -11279.1 -101.953 -446.813 -101.953 -11592.4 -124.973 -436.49 -115.042 -13748.1 GPRESSURE: 307600 979.145 -34.6658 -270.759 15.4836 736.431 -123.059 -115.073 -50.8456 -1662.9 PRESSAVG: 307600 623.086 -80.9202 14.2608 -80.9202 579.563 -32.9733 24.8899 -20.3074 -1080.71 GPRESSAVG: 307600 624.888 -69.8114 19.141 -85.4533 581.073 -40.3081 32.1011 -23.0872 -1083.32 ENERGY: 307600 6416.1396 12125.9297 4953.5050 239.4001 -113863.5704 1389.1897 1.9699 0.0000 35006.3208 -53731.1156 306.7036 -88737.4365 -53547.9002 307.4822 -12206.5525 17.5596 454766.1987 40.6474 40.8818 SMD 307700 -12.2631 -14.7772 3.92652 0 0 -564.699 PRESSURE: 307700 -11129.9 -250.522 -269.282 -250.522 -11306.1 -137.928 -272.208 -133.034 -12810.2 GPRESSURE: 307700 1052.28 -331.015 -156.501 -98.0699 754.284 -51.1794 -195.394 -184.431 -1038.17 PRESSAVG: 307700 646.199 -67.7896 47.4094 -67.7896 531.059 18.5142 52.2339 24.0759 -1202.51 GPRESSAVG: 307700 648.829 -78.6633 34.0504 -70.567 525.886 21.7678 55.1711 28.418 -1199.62 ENERGY: 307700 6426.3220 12173.3847 4993.0093 251.6878 -113902.9489 1380.5223 1.3837 0.0000 34995.7913 -53680.8478 306.6114 -88676.6391 -53494.2333 306.4897 -11748.7138 256.1313 454659.2827 -8.4186 -8.3011 SMD 307800 -11.504 -14.1004 3.853 0 0 -539.505 PRESSURE: 307800 -11458.5 -385.685 -255.698 -385.685 -11904 -277.078 -254.825 -263.584 -12904.2 GPRESSURE: 307800 723.414 -280.927 -136.208 -264.588 492.747 -103.627 -172.563 -185.257 -1000.59 PRESSAVG: 307800 583.915 -6.7489 -61.1288 -6.7489 473.814 -4.94459 -64.3038 2.88103 -1104.74 GPRESSAVG: 307800 583.342 -8.66492 -54.9369 5.85415 476.799 -0.916754 -66.3965 1.05833 -1104.06 ENERGY: 307800 6308.2993 12186.0806 5032.5487 261.6895 -113725.4395 1250.5225 2.5686 0.0000 35097.6408 -53586.0895 307.5037 -88683.7303 -53405.1659 307.2025 -12088.8967 71.8577 454690.6861 -15.6695 -14.6384 SMD 307900 -11.3306 -13.9847 3.9021 0 0 -556.91 PRESSURE: 307900 -11900.7 -192.638 -139.152 -192.638 -11791.8 248.416 -134.039 257.845 -13583.2 GPRESSURE: 307900 346.818 -183.591 -129.135 -55.088 644.286 301.294 -99.4722 377.383 -1342.56 PRESSAVG: 307900 709.585 -72.7284 -57.3356 -72.7284 532.603 -5.03174 -54.4859 8.2593 -1105.91 GPRESSAVG: 307900 713.577 -70.1033 -54.6651 -78.8459 532.649 -6.22146 -47.4004 9.18898 -1109.06 ENERGY: 307900 6362.6528 12198.9366 4979.3935 248.5891 -113851.4887 1373.2258 3.0763 0.0000 35106.0969 -53579.5177 307.5778 -88685.6146 -53393.4291 307.4685 -12425.2137 -117.1516 454718.1149 45.4263 45.7208 SMD 308000 -11.6059 -13.5544 3.71002 0 0 -490.528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 308000 -11801.9 -387.542 389.387 -387.542 -11780.9 217.985 399.617 223.934 -13134.2 GPRESSURE: 308000 441.438 -490.616 146.742 -447.201 589.679 214.313 234.614 193.295 -1161.42 PRESSAVG: 308000 625.285 -109.549 27.1043 -109.549 436.162 36.1442 36.0114 42.4736 -1117.96 GPRESSAVG: 308000 625.421 -100.096 29.5769 -115.312 431.722 38.4278 30.4171 37.2492 -1111.04 TIMING: 308000 CPU: 7024.6, 0.0228863/step Wall: 7024.6, 0.0228863/step, 36.1858 hours remaining, 175.964844 MB of memory 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 6275.2027 12215.5822 4955.3992 235.9531 -113666.1049 1119.3328 2.4466 0.0000 35251.6509 -53610.5373 308.8530 -88862.1882 -53418.4775 307.7845 -12239.0028 -43.4343 455169.2074 -18.8384 -17.9656 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 -11.5467 -13.2844 3.68619 0 0 -482.598 PRESSURE: 308100 -11950.6 134.99 -96.8067 134.99 -12088 213.929 -88.0776 222.833 -13346.2 GPRESSURE: 308100 214.808 30.6181 -150.128 -155.791 295.026 278.817 -119.678 331.529 -1429.4 PRESSAVG: 308100 548.061 -22.1049 140.063 -22.1049 571.632 117.86 149.002 123.232 -1129.53 GPRESSAVG: 308100 545.296 -36.8452 130.073 -15.2196 565.546 113.469 146.992 112.076 -1130.8 ENERGY: 308100 6371.5168 12134.2318 5022.4976 267.4391 -113404.6660 1184.6020 1.5303 0.0000 34937.0039 -53485.8446 306.0963 -88422.8484 -53303.7333 307.8640 -12461.5984 -306.5217 455619.9325 -3.2789 -6.6534 SMD 308200 -11.5818 -13.3428 3.63311 0 0 -464.505 PRESSURE: 308200 -11482.3 186.128 -95.3683 186.128 -11621.8 37.7299 -81.511 43.6787 -12965.5 GPRESSURE: 308200 678.165 183.594 -15.5444 -179.813 634.414 2.26808 -3.93458 -4.30136 -932.8 PRESSAVG: 308200 597.702 -123.483 18.9966 -123.483 559.964 39.7228 27.6311 44.5646 -1110.85 GPRESSAVG: 308200 592.229 -117.618 25.3704 -123.082 573.496 44.7994 36.9486 56.8384 -1114.83 ENERGY: 308200 6381.8705 12180.1606 5042.5998 268.8730 -113465.4198 1168.4094 3.4609 0.0000 35056.4497 -53363.5959 307.1428 -88420.0455 -53186.3783 307.4977 -12023.2007 126.5930 454948.7846 15.6040 16.9665 LDB: ============= START OF LOAD BALANCING ============== 7037.86 LDB: ============== END OF LOAD BALANCING =============== 7037.86 SMD 308300 -11.3735 -13.3653 3.58308 0 0 -447.471 PRESSURE: 308300 -12021.9 -86.1998 -194.179 -86.1998 -11624.5 -93.1805 -179.912 -89.8731 -13055.4 GPRESSURE: 308300 464.037 -71.3556 48.861 -76.5143 217.721 42.0795 154.286 70.775 -1194.68 PRESSAVG: 308300 460.505 -45.2652 88.7298 -45.2652 659.39 53.0911 101.897 58.214 -1098.51 GPRESSAVG: 308300 469.684 -47.1271 90.3568 -45.5012 653.03 52.4191 100.528 53.954 -1098.69 ENERGY: 308300 6429.2661 12146.3130 4943.0317 231.8392 -113649.0253 1312.7942 2.9277 0.0000 35051.7639 -53531.0895 307.1018 -88582.8534 -53353.4084 307.8588 -12233.9082 -170.9738 455082.6678 7.1287 8.0076 LDB: ============= START OF LOAD BALANCING ============== 7040.14 LDB: TIME 7040.14 LOAD: AVG 1.55011 MAX 1.60207 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27314 LDB: TIME 7040.14 LOAD: AVG 1.55011 MAX 1.60207 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27314 LDB: ============== END OF LOAD BALANCING =============== 7040.15 SMD 308400 -11.1972 -13.5717 3.88751 0 0 -553.578 PRESSURE: 308400 -11798.4 -261.542 51.0547 -261.542 -11478.2 204.747 53.5705 204.67 -13112.4 GPRESSURE: 308400 729.907 -414.984 3.81576 -257.174 847.262 114.486 263.265 208.328 -1110.96 PRESSAVG: 308400 601.277 -71.7948 103.109 -71.7948 574.281 37.1296 110.242 37.6376 -1146.29 GPRESSAVG: 308400 603.74 -74.5689 100.304 -73.3488 575.432 34.4197 103.188 46.6129 -1141.49 ENERGY: 308400 6401.9463 12134.4259 5055.5629 254.4775 -113469.4414 1177.5491 1.5642 0.0000 34901.5953 -53542.3202 305.7861 -88443.9154 -53354.1361 307.1180 -12129.6641 155.4034 455062.7926 9.7549 12.5622 SMD 308500 -12.1439 -13.6147 4.29685 0 0 -696.128 PRESSURE: 308500 -11524.2 -362.493 -244.255 -362.493 -11731.9 -92.7022 -231.503 -100.033 -13625.9 GPRESSURE: 308500 663.732 -251.196 -50.7373 -397.427 645.025 124.029 45.3322 -182.574 -1398.11 PRESSAVG: 308500 545.048 -35.2857 12.7692 -35.2857 628.356 99.4154 19.7164 96.7027 -1160 GPRESSAVG: 308500 542.839 -33.654 7.76686 -36.3208 625.718 98.6211 14.4552 82.9257 -1156.95 ENERGY: 308500 6299.1002 12215.2214 4970.2284 257.0922 -113478.6918 1037.8874 1.8779 0.0000 35213.3137 -53483.9705 308.5172 -88697.2843 -53297.6613 307.5685 -12294.0134 -29.7854 454321.2261 4.4689 3.8700 SMD 308600 -11.5037 -13.7727 4.17985 0 0 -655.828 PRESSURE: 308600 -11538.5 -346.596 -194.702 -346.596 -12045.9 233.104 -178.908 229.637 -13679.3 GPRESSURE: 308600 397.793 -498.523 -113.229 -279.583 450.719 81.7697 -42.2433 65.6558 -1472.11 PRESSAVG: 308600 639.088 -152.748 85.3242 -152.748 554.073 55.7877 99.0694 54.575 -1181.67 GPRESSAVG: 308600 632.518 -151.691 84.0237 -140.983 553.576 52.0648 104.624 51.7709 -1185.36 ENERGY: 308600 6437.2672 12120.7678 5063.5466 244.6935 -113062.2797 864.7076 2.0273 0.0000 34959.7295 -53369.5402 306.2954 -88329.2697 -53186.6489 307.2205 -12421.2477 -207.8657 455254.1970 3.8313 0.2459 SMD 308700 -11.2814 -13.8888 3.97813 0 0 -586.101 PRESSURE: 308700 -11728.9 -21.5037 123.306 -21.5037 -11924.4 -5.79504 139.628 -2.4239 -12993.3 GPRESSURE: 308700 501.832 -57.5241 -11.1929 -79.9646 479.483 37.1035 -7.65776 31.097 -864.668 PRESSAVG: 308700 633.398 -128.756 -35.5514 -128.756 564.007 -82.3354 -21.7333 -82.2609 -1160.4 GPRESSAVG: 308700 638.415 -120.693 -34.6358 -147.899 566.865 -83.3213 -24.6237 -76.559 -1168.04 ENERGY: 308700 6340.8477 12282.7337 4986.9725 248.6139 -113543.9925 1107.9974 2.1270 0.0000 35246.9843 -53327.7159 308.8122 -88574.7002 -53140.2392 307.9502 -12215.5363 38.8826 454581.5213 12.3352 12.4125 SMD 308800 -11.4082 -14.1575 4.04556 0 0 -609.873 PRESSURE: 308800 -11474.2 -86.4352 414.867 -86.4352 -11534.4 -58.6625 427.318 -48.7915 -13025.5 GPRESSURE: 308800 817.052 -78.3255 289.881 -171.603 845.596 -196.305 366.231 11.7258 -851.396 PRESSAVG: 308800 467.024 -41.6799 79.3592 -41.6799 618.816 -9.65764 95.5676 -4.05188 -1079.94 GPRESSAVG: 308800 466.631 -54.6004 70.0177 -28.7816 618.296 -5.56494 92.6048 1.04607 -1076.56 ENERGY: 308800 6353.8644 12259.5954 5049.9403 234.2934 -113291.6199 1085.7610 0.8164 0.0000 35008.9517 -53298.3973 306.7267 -88307.3490 -53112.9881 308.4551 -12011.3383 270.4172 454633.2937 1.9664 2.7905 SMD 308900 -11.2969 -14.4253 3.98069 0 0 -587.683 PRESSURE: 308900 -11632.4 -28.4386 -117.992 -28.4386 -11656.5 -134.122 -102.675 -129.251 -12924.1 GPRESSURE: 308900 529.728 -14.1216 -17.7173 209.334 655.68 -255.401 25.7424 -127.465 -1097.06 PRESSAVG: 308900 533.847 -45.3845 111.682 -45.3845 646.399 35.4298 126.458 43.4923 -1174.39 GPRESSAVG: 308900 541.83 -46.0932 118.015 -52.2379 644.996 35.1237 129.23 43.7765 -1175.31 ENERGY: 308900 6382.0288 12246.8490 4993.1537 259.7993 -113208.4999 951.7585 1.7696 0.0000 35119.7958 -53253.3451 307.6978 -88373.1409 -53063.9244 307.8453 -12070.9986 29.4492 455235.8363 1.9528 3.8387 SMD 309000 -11.4321 -14.0604 4.16618 0 0 -652.471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 309000 -11978.9 -569.974 262.822 -569.974 -11993.8 388.552 272.039 385.06 -12890.8 GPRESSURE: 309000 -2.31332 -225.302 204.385 -199.801 194.66 186.574 205.079 245.885 -1325.36 PRESSAVG: 309000 526.269 -69.5048 64.0951 -69.5048 593.737 -123.631 77.7863 -121.779 -1151.33 GPRESSAVG: 309000 526.715 -61.7474 62.3298 -63.0858 592.461 -112.791 74.285 -128.633 -1146.86 TIMING: 309000 CPU: 7047.48, 0.0228768/step Wall: 7047.48, 0.0228768/step, 36.1643 hours remaining, 175.964844 MB of memory 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 6410.8294 12207.3137 5046.8783 239.5816 -113310.9903 944.0642 0.9052 0.0000 35231.4023 -53230.0156 308.6756 -88461.4180 -53039.8576 308.3563 -12287.8660 -377.6706 455018.3065 -10.4399 -9.2272 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 -11.5819 -13.9374 4.08233 0 0 -623.688 PRESSURE: 309100 -11238.5 -194.857 359.398 -194.857 -11487.8 112.942 369.682 110.655 -12493.5 GPRESSURE: 309100 829.526 35.2436 257.119 -74.6818 577.139 172.318 107.963 140.662 -569.366 PRESSAVG: 309100 490.898 -29.1901 23.9812 -29.1901 560.964 -5.49554 35.7003 -7.91845 -1090.22 GPRESSAVG: 309100 483.972 -33.6674 25.1753 -33.6431 568.371 -10.2881 45.3188 -5.49998 -1086.13 ENERGY: 309100 6371.7588 12237.7365 4984.6602 266.3574 -113312.8623 992.8123 1.4727 0.0000 35187.0824 -53270.9821 308.2873 -88458.0644 -53089.7976 307.8721 -11739.9352 279.0998 453711.8565 -12.7857 -11.2638 SMD 309200 -11.8224 -14.2372 4.09281 0 0 -627.678 PRESSURE: 309200 -11991.5 -55.9433 -8.36338 -55.9433 -11962.6 -53.3558 -14.6882 -55.4781 -13123.8 GPRESSURE: 309200 732.704 -159.447 -202.363 -122.39 437.982 -57.2047 -133.603 -30.4076 -935.308 PRESSAVG: 309200 523.53 -105.318 117.662 -105.318 567.096 23.5929 117.948 21.5513 -1143.37 GPRESSAVG: 309200 538.067 -114.374 111.202 -108.388 569.106 17.1316 104.905 21.4846 -1149.13 ENERGY: 309200 6415.2945 12210.6042 4988.1106 235.0183 -113420.8244 1184.2104 1.6991 0.0000 35162.4046 -53223.4829 308.0711 -88385.8874 -53042.2877 308.8179 -12359.2931 78.4595 454230.7659 -17.5804 -13.9853 SMD 309300 -11.6493 -14.304 4.42164 0 0 -742.256 PRESSURE: 309300 -11974.6 21.5062 52.6617 21.5062 -12006.4 -239.021 50.9519 -238.157 -13289.1 GPRESSURE: 309300 838.378 -121.076 62.2711 -115.275 693.64 -24.4177 -112.115 -126.452 -972.806 PRESSAVG: 309300 561.064 -32.9765 -19.7977 -32.9765 560.747 -1.27178 -24.1525 -0.713223 -1121.76 GPRESSAVG: 309300 543.296 -26.6436 -9.32866 -29.0887 553.733 -4.94277 -8.81208 5.72891 -1110.42 ENERGY: 309300 6426.2715 12048.3815 5077.3027 248.4784 -113617.9832 1371.1824 2.4158 0.0000 35240.5171 -53203.4338 308.7555 -88443.9509 -53016.4515 308.4908 -12423.3947 186.4040 454249.4699 0.0181 -4.4625 SMD 309400 -11.6799 -14.0186 4.07036 0 0 -620.572 PRESSURE: 309400 -12220.2 -303.829 18.4556 -303.829 -12081.1 -121.157 17.9227 -127.508 -13196.8 GPRESSURE: 309400 539.906 -167.938 -55.7224 -61.1245 669.676 8.55293 -48.8671 75.8752 -980.694 PRESSAVG: 309400 699.7 -12.3701 -13.2772 -12.3701 549.351 77.5253 -14.1932 77.0768 -1210.89 GPRESSAVG: 309400 697.503 -17.5708 -6.68348 -0.535943 549.991 83.7014 -23.4364 69.8094 -1219.53 ENERGY: 309400 6455.3493 12183.3048 5080.5710 262.3275 -113676.7562 1372.0537 2.0479 0.0000 35116.7381 -53204.3638 307.6710 -88321.1019 -53017.7163 308.9838 -12499.3283 76.2961 453822.3657 12.7186 9.3223 SMD 309500 -11.9283 -14.2067 4.09071 0 0 -627.991 PRESSURE: 309500 -11867.8 -129.713 188.194 -129.713 -11801.5 120.661 198.158 116.666 -13787.9 GPRESSURE: 309500 346.676 -209.942 129.146 -263.372 384.345 1.29539 41.3353 -59.8159 -1559.29 PRESSAVG: 309500 693.657 -124.268 16.5256 -124.268 478.462 54.7718 22.1483 48.8122 -1254.66 GPRESSAVG: 309500 692.012 -111.893 6.94353 -139.34 472.6 50.2534 25.1765 43.3184 -1256.82 ENERGY: 309500 6343.9556 12245.0616 5047.6357 248.3419 -113135.9741 903.2268 1.6461 0.0000 35033.6358 -53312.4705 306.9429 -88346.1064 -53124.2940 308.4330 -12485.7218 -276.0884 454710.0589 -27.5146 -30.7379 SMD 309600 -11.7006 -14.4657 4.34861 0 0 -717.931 PRESSURE: 309600 -11537.7 7.10627 391.664 7.10627 -11194.2 -16.1655 387.021 -12.8146 -13369.5 GPRESSURE: 309600 691.915 -124.861 156.637 -24.4645 765.664 146.306 105.729 73.0968 -1214.42 PRESSAVG: 309600 665.731 -127.516 104.757 -127.516 551.493 -58.4852 110.042 -58.1152 -1246.6 GPRESSAVG: 309600 672.784 -134.573 114.588 -113.997 556.451 -61.3627 113.027 -47.2989 -1253.01 ENERGY: 309600 6341.6924 12210.9576 5036.7797 260.4421 -113588.4877 1291.1941 0.4299 0.0000 35125.4377 -53321.5542 307.7472 -88446.9918 -53128.9473 307.6506 -12033.7971 81.0530 454173.9741 -9.7921 -7.9242 SMD 309700 -11.8779 -13.6985 4.24367 0 0 -681.821 PRESSURE: 309700 -11231.4 -137.787 72.3356 -137.787 -11459.1 -314.016 66.4041 -298.23 -13016.8 GPRESSURE: 309700 857.796 -39.6227 -23.0914 -35.4555 548.481 -103.882 38.8358 -171.987 -999.431 PRESSAVG: 309700 664.562 62.6003 148.904 62.6003 525.977 -56.2434 141.406 -46.6567 -1178.3 GPRESSAVG: 309700 669.801 75.5882 152.803 49.207 523.56 -47.617 145.815 -48.7847 -1170.1 ENERGY: 309700 6300.8065 12171.0521 5046.4537 226.5421 -113557.7260 1234.3052 1.4635 0.0000 35239.1674 -53337.9354 308.7437 -88577.1028 -53143.9981 308.2617 -11902.4578 135.6155 454457.0617 4.0803 7.7532 SMD 309800 -11.8291 -13.3155 4.17393 0 0 -657.943 PRESSURE: 309800 -11299.7 -53.7507 366.433 -53.7507 -11697.9 -267.3 364.334 -266.486 -13205.3 GPRESSURE: 309800 643.96 -66.6841 220.327 46.8421 333.549 -115.257 254.632 -258.346 -1234.86 PRESSAVG: 309800 686.812 3.04193 74.977 3.04193 470.812 -86.4944 71.8327 -81.519 -1223.14 GPRESSAVG: 309800 684.341 -5.36651 68.8285 11.6708 484.201 -86.9679 73.083 -82.8496 -1227.36 ENERGY: 309800 6395.5827 12200.0981 5032.5775 245.1386 -113582.1102 1140.9974 1.0490 0.0000 35248.4567 -53318.2102 308.8251 -88566.6669 -53134.0191 308.7614 -12067.6021 -85.7843 453900.5294 -21.8374 -19.6056 SMD 309900 -11.2765 -13.6337 4.029 0 0 -607.942 PRESSURE: 309900 -10920.3 -159.477 5.70479 -159.477 -11491.4 -29.3035 6.674 -39.1666 -13263.7 GPRESSURE: 309900 1377.58 -1.50093 77.8488 -247.442 398.963 -124.835 149.557 -238.642 -983.438 PRESSAVG: 309900 748.126 -116.02 111.441 -116.02 615.504 -57.0327 110.755 -64.1562 -1307.31 GPRESSAVG: 309900 749.626 -109.286 111.415 -115.852 605.143 -57.2175 99.5648 -71.3083 -1302.42 ENERGY: 309900 6421.1540 12264.5686 5025.7501 255.5718 -113450.6675 1156.8419 1.6059 0.0000 35111.7214 -53213.4537 307.6271 -88325.1752 -53032.0181 308.9853 -11891.7948 264.3682 455508.6300 18.7727 17.4512 SMDTITLE: TS CURRENT_POSITION FORCE SMD 310000 -11.2114 -13.4814 4.1082 0 0 -635.802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 310000 -11452.1 -293.679 236.483 -293.679 -12126.9 178.906 231.675 177.974 -13661.7 GPRESSURE: 310000 757.622 -275.986 136.938 -313.744 519.784 249.149 270.185 128.92 -1042.39 PRESSAVG: 310000 745.724 -112.75 90.1749 -112.75 515.257 -71.7773 87.8393 -77.8295 -1313.02 GPRESSAVG: 310000 748.759 -115.481 92.797 -123.91 522.371 -72.7039 87.8271 -64.6394 -1310.04 TIMING: 310000 CPU: 7070.39, 0.0229092/step Wall: 7070.39, 0.0229092/step, 36.2093 hours remaining, 175.964844 MB of memory 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 6417.8833 12248.6808 5025.5213 250.5159 -113632.9597 1370.8038 1.3590 0.0000 35148.2344 -53169.9612 307.9470 -88318.1956 -52984.5978 309.1362 -12413.5622 78.3387 455102.3431 -17.3451 -12.9713 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 -11.4281 -13.6506 4.01864 0 0 -605.038 PRESSURE: 310100 -11111.4 118.104 179.119 118.104 -12315 -166.223 172.874 -170.805 -13532.6 GPRESSURE: 310100 1136.25 -29.2606 264.41 -39.9614 342.05 -4.24612 112.024 -121.386 -1108.55 PRESSAVG: 310100 717.49 -0.796692 99.0882 -0.796692 548.976 -50.2232 94.057 -51.7312 -1190.2 GPRESSAVG: 310100 716.295 -3.15484 86.4111 1.84776 548.795 -52.0623 98.2491 -50.9511 -1191.7 ENERGY: 310100 6423.2405 12240.4892 5050.8926 234.6542 -113558.9311 1237.0768 1.1809 0.0000 35113.7407 -53257.6562 307.6448 -88371.3969 -53071.1865 308.7413 -12319.6713 123.2478 455522.9500 25.4229 24.4624 SMD 310200 -11.1061 -14.0708 4.05188 0 0 -616.933 PRESSURE: 310200 -11500.2 -7.46294 299.979 -7.46294 -12229.7 34.5786 301.949 33.8925 -13257.8 GPRESSURE: 310200 902.906 104.318 190.763 -10.6399 379.666 5.70828 124.41 66.2967 -1317.35 PRESSAVG: 310200 805.339 -24.8345 30.8829 -24.8345 455.337 85.0735 28.1784 82.3434 -1213.07 GPRESSAVG: 310200 802.03 -25.5079 32.2609 -24.9414 448.514 79.6557 24.7548 83.1352 -1222.6 ENERGY: 310200 6436.8339 12280.7042 5017.4255 247.2980 -113554.0069 1279.3303 0.6019 0.0000 34923.0831 -53368.7301 305.9743 -88291.8131 -53193.3816 308.0397 -12329.2346 -11.5919 454964.7955 15.8687 9.3145 SMD 310300 -11.2392 -13.6035 4.37654 0 0 -730.063 PRESSURE: 310300 -11427.1 -150.62 443.784 -150.62 -12325.9 -307.174 451.742 -309.586 -13073.8 GPRESSURE: 310300 625.071 -54.3188 148.567 82.3535 288.228 -227.12 268.377 -140.943 -1116.01 PRESSAVG: 310300 697.402 39.0153 124.684 39.0153 453.914 -34.742 131.833 -36.3254 -1171.27 GPRESSAVG: 310300 696.607 37.9362 127.616 35.8528 451.514 -30.1243 135.705 -45.5896 -1158.93 ENERGY: 310300 6391.0001 12205.9281 5050.4264 252.5518 -113220.0589 999.2152 3.1934 0.0000 35034.4905 -53283.2533 306.9504 -88317.7438 -53100.0204 307.5921 -12275.5819 -67.5708 454493.7936 -6.6501 -3.6030 SMD 310400 -11.3787 -13.4641 4.3108 0 0 -707.573 PRESSURE: 310400 -11307.2 -92.5521 654.855 -92.5521 -11440.1 -107.503 655.029 -108.298 -12716.8 GPRESSURE: 310400 651.298 78.4383 301.993 140.185 869.31 -97.5639 300.022 69.0602 -980.46 PRESSAVG: 310400 685.025 -29.5904 256.527 -29.5904 423.598 32.0811 259.633 29.402 -1059.69 GPRESSAVG: 310400 680.991 -28.1 259.609 -26.8985 422.813 23.0317 250.215 38.5158 -1069.51 ENERGY: 310400 6442.1154 12135.3610 4989.1123 246.6300 -113390.0327 1141.3026 2.1876 0.0000 35202.0605 -53231.2632 308.4186 -88433.3238 -53047.0391 307.8514 -11821.3876 180.0494 453482.7193 16.3104 11.4331 SMD 310500 -11.5126 -13.4948 4.15868 0 0 -655.076 PRESSURE: 310500 -11794.7 224.03 537.446 224.03 -12506.4 197.994 543.001 193.982 -12893.2 GPRESSURE: 310500 44.0222 110.848 303.038 211.389 -217.543 78.602 337.39 246.963 -981.707 PRESSAVG: 310500 548.325 43.2112 219.281 43.2112 427.785 47.1432 220.691 44.5479 -957.062 GPRESSAVG: 310500 550.372 41.6331 212.942 42.923 433.743 65.1623 226.204 33.4033 -966.494 ENERGY: 310500 6312.3840 12294.4918 5035.5041 248.0746 -113262.8606 1099.7370 1.2584 0.0000 35042.9318 -53228.4789 307.0244 -88271.4107 -53036.1344 307.8693 -12398.0826 -385.0759 454667.8228 6.3493 5.8736 SMD 310600 -10.8686 -13.4771 3.82068 0 0 -538.004 PRESSURE: 310600 -10675.4 201.751 -10.76 201.751 -11617 23.1279 -2.77288 20.0386 -12733.6 GPRESSURE: 310600 1360.11 165.016 131.635 137.423 592.056 -76.207 105.346 -58.1038 -543.995 PRESSAVG: 310600 700.201 86.6199 183.026 86.6199 453.563 58.0109 191.988 55.7342 -1152.5 GPRESSAVG: 310600 700.152 88 196.812 87.8193 458.562 44.601 196.298 69.0239 -1140.43 ENERGY: 310600 6298.5998 12182.6934 4988.8111 251.0095 -113329.4018 1157.5615 3.1651 0.0000 35199.6602 -53247.9012 308.3975 -88447.5614 -53057.2783 308.3038 -11675.3245 469.3919 453749.3110 0.4202 6.0938 SMD 310700 -10.9003 -13.3688 3.65058 0 0 -479.258 PRESSURE: 310700 -11672.5 -33.2946 91.0731 -33.2946 -11672.4 608.929 98.0143 596.07 -13217.5 GPRESSURE: 310700 443.608 -57.6644 15.4148 -59.9314 503.03 324.77 213.501 181.506 -1025.24 PRESSAVG: 310700 681.459 36.5207 20.1009 36.5207 425.921 10.0408 30.134 4.50301 -1141.1 GPRESSAVG: 310700 682.627 42.5528 18.5116 36.0314 418.01 20.3419 30.2429 -6.29563 -1142.34 ENERGY: 310700 6380.5946 12187.6755 5044.2429 260.8655 -113353.2484 1079.9575 3.0270 0.0000 35168.8500 -53228.0355 308.1276 -88396.8854 -53042.3641 307.8411 -12187.4725 -26.2008 454971.1116 -11.2405 -13.8995 SMD 310800 -11.316 -13.71 3.74803 0 0 -513.459 PRESSURE: 310800 -11957.4 98.6089 -113.92 98.6089 -12733.9 287.66 -103.784 281.101 -13597.7 GPRESSURE: 310800 194.197 126.531 187.501 256.164 -153.757 100.774 25.5968 102.246 -1474.14 PRESSAVG: 310800 677.741 16.8397 12.6327 16.8397 461.308 45.7952 22.4184 33.5395 -1139.99 GPRESSAVG: 310800 678.883 -1.0164 4.30272 28.3312 470.011 36.9826 29.9469 31.2823 -1139.32 ENERGY: 310800 6469.5566 12150.8407 4999.7984 253.4858 -113495.3523 1095.6454 3.0961 0.0000 35214.4014 -53308.5278 308.5267 -88522.9291 -53120.5374 308.4796 -12762.9746 -477.8990 455336.5247 -0.3134 3.1914 SMD 310900 -11.5934 -14.1954 3.95489 0 0 -585.668 PRESSURE: 310900 -11574.3 -245.569 320.287 -245.569 -12349.6 154.179 333.966 165.28 -13460.6 GPRESSURE: 310900 711.23 -52.0113 340.004 -85.3359 428.213 80.7513 241.494 165.13 -1524.49 PRESSAVG: 310900 646.9 -31.8418 114.513 -31.8418 411.92 22.4541 125.967 25.6214 -1133.53 GPRESSAVG: 310900 653.678 -15.4926 125.47 -36.9802 411.956 21.5013 118.272 41.0147 -1133.36 ENERGY: 310900 6449.4594 12092.5527 5023.8800 238.1459 -113468.7689 1189.0396 3.1328 0.0000 35205.9627 -53266.5958 308.4527 -88472.5585 -53077.9962 308.7322 -12461.4759 -128.3485 455045.2893 -24.9050 -22.5767 SMD 311000 -11.609 -13.9179 3.99738 0 0 -600.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 311000 -11299.1 -0.0326027 -49.899 -0.0326027 -11741.7 357.945 -34.5891 363.367 -12819.4 GPRESSURE: 311000 851.851 89.167 37.2402 -42.566 583.302 389.142 30.634 337.693 -947.371 PRESSAVG: 311000 713.739 11.5845 36.1399 11.5845 503.585 84.2595 50.3039 93.2349 -1207.19 GPRESSAVG: 311000 705.137 8.65582 29.1974 13.0122 500.685 99.4822 46.9322 87.9102 -1209.72 TIMING: 311000 CPU: 7093.25, 0.022864/step Wall: 7093.25, 0.022864/step, 36.1315 hours remaining, 175.964844 MB of memory 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 6436.8469 12214.3105 5002.2366 249.8039 -113420.3941 1110.3921 1.9403 0.0000 35116.9415 -53287.9223 307.6728 -88404.8638 -53105.7466 308.6793 -11953.4042 162.5938 455081.2197 3.3772 -1.3005 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 -11.4195 -13.9344 3.83242 0 0 -543.818 PRESSURE: 311100 -11748.3 -458.77 -53.8001 -458.77 -12141.9 82.5185 -43.9575 82.6998 -13816.8 GPRESSURE: 311100 477.24 -151.564 40.2536 -363.68 454.847 240.673 -21.6338 27.0604 -1387.9 PRESSAVG: 311100 721.773 -18.252 17.356 -18.252 535.086 129.674 28.5162 133.434 -1173.55 GPRESSAVG: 311100 715.562 -21.5154 14.9625 -23.278 535.14 121.648 26.1551 123.377 -1165.43 ENERGY: 311100 6393.3533 12191.0263 5018.6782 255.4803 -113403.1604 993.2395 2.0959 0.0000 35172.2300 -53377.0569 308.1572 -88549.2869 -53184.4728 308.6124 -12569.0011 -151.9361 454820.1648 27.7705 28.4244 SMD 311200 -11.442 -14.0176 3.96677 0 0 -590.841 PRESSURE: 311200 -10765.9 191.094 82.9345 191.094 -11880 160.023 83.8835 158.207 -13441.2 GPRESSURE: 311200 1163.56 318.43 37.0098 148.093 532.321 161.157 140.132 84.2987 -984.058 PRESSAVG: 311200 771.418 5.92137 28.8706 5.92137 535.715 46.5242 31.7949 46.0436 -1281.8 GPRESSAVG: 311200 773.991 2.33343 33.9724 8.08049 531.592 49.4395 37.7937 53.6679 -1279.92 ENERGY: 311200 6349.1861 12219.6922 4968.7931 240.0326 -113607.4883 1176.8087 2.3802 0.0000 35250.7691 -53399.8264 308.8453 -88650.5955 -53222.3168 308.1495 -12029.0147 237.2737 454415.5738 8.4441 8.5530 SMD 311300 -12.2329 -13.9823 4.40533 0 0 -743.539 PRESSURE: 311300 -11806.5 24.441 335.509 24.441 -10940.2 129.979 343.965 126.375 -14031.1 GPRESSURE: 311300 -20.838 -78.0362 293.882 -94.9283 881.796 52.8539 483.144 34.8938 -1732.05 PRESSAVG: 311300 660.671 60.721 88.2026 60.721 645.692 113.632 91.9436 111.416 -1353.85 GPRESSAVG: 311300 669.009 69.491 87.0206 72.6144 639.935 113.759 76.3041 111.505 -1355.24 ENERGY: 311300 6237.8850 12246.8469 5020.1239 254.6292 -113106.1655 908.1117 2.7287 0.0000 34978.1585 -53457.6816 306.4569 -88435.8401 -53268.6963 308.0548 -12259.2747 -290.3644 455701.2572 -15.8302 -15.4318 SMD 311400 -11.9472 -13.7428 4.22359 0 0 -680.752 PRESSURE: 311400 -11629.2 166.982 -95.5332 166.982 -11636 427.694 -81.8951 434.661 -13895.5 GPRESSURE: 311400 623.869 47.5312 -56.4442 230.995 565.771 330.503 78.6446 214.763 -1426.49 PRESSAVG: 311400 624.36 19.3163 145.966 19.3163 628.81 67.0314 155.936 71.3152 -1221.73 GPRESSAVG: 311400 634.525 20.5525 139.75 5.29092 635.214 54.5207 162.8 74.4376 -1227.6 ENERGY: 311400 6303.9502 12200.9444 5013.3422 248.1139 -113478.3969 1223.4834 3.5149 0.0000 35099.3156 -53385.7323 307.5184 -88485.0479 -53198.4088 307.1146 -12386.8863 -78.9483 455123.0611 10.4788 14.0469 SMD 311500 -11.4708 -13.8046 3.87586 0 0 -560.301 PRESSURE: 311500 -11521.1 -417.49 -239.448 -417.49 -12128.1 71.8129 -233.365 75.6464 -13512.3 GPRESSURE: 311500 787.819 -227.157 -39.8317 -159.361 207.41 -50.3603 -247.346 -10.7525 -1346.75 PRESSAVG: 311500 597.834 -62.0567 49.6824 -62.0567 598.372 69.6428 58.2043 77.5458 -1188.81 GPRESSAVG: 311500 597.152 -75.6408 51.0619 -55.7637 592.104 81.1531 66.1745 65.3678 -1188.97 ENERGY: 311500 6354.3193 12191.2973 5065.2670 249.8152 -113395.1086 1060.3276 3.3355 0.0000 35031.6375 -53439.1093 306.9254 -88470.7468 -53255.0713 307.8447 -12387.1553 -117.1728 455139.3032 2.4639 0.0940 SMD 311600 -11.4276 -14.0493 4.03612 0 0 -616.32 PRESSURE: 311600 -11542.6 -107.813 280.21 -107.813 -11875.9 -311.381 291.965 -308.952 -13453.6 GPRESSURE: 311600 538.988 24.44 294.005 -120.815 444.974 -289.849 71.5975 -149.711 -1232.59 PRESSAVG: 311600 711.708 -58.4211 163.087 -58.4211 514.132 -15.5738 174.412 -11.6786 -1152.93 GPRESSAVG: 311600 700.534 -49.5106 160.97 -63.7437 521.458 -17.3725 169.929 -7.72871 -1154.43 ENERGY: 311600 6380.8511 12273.5574 5025.8027 239.0000 -113215.1682 1144.2169 1.2569 0.0000 34768.4728 -53382.0105 304.6197 -88150.4833 -53202.2320 306.7526 -12290.6912 -82.8756 455162.6283 24.3042 22.5204 SMD 311700 -11.1648 -13.6414 3.98132 0 0 -597.631 PRESSURE: 311700 -11239.9 -37.9037 371.37 -37.9037 -11044.8 164.874 382.98 162.46 -13149.1 GPRESSURE: 311700 1139.19 -112.415 8.16656 -111.285 1187.13 44.2639 -80.9119 72.299 -816.261 PRESSAVG: 311700 573.432 -67.4055 221.901 -67.4055 608.828 -28.1055 230.807 -28.946 -1192.24 GPRESSAVG: 311700 579.23 -64.1033 218.763 -78.1286 606.873 -13.5921 236.735 -30.67 -1191.91 ENERGY: 311700 6242.6841 12312.6573 5013.9442 256.0420 -113547.3948 1310.8421 1.3095 0.0000 35124.0925 -53285.8231 307.7355 -88409.9156 -53106.3972 307.4749 -11811.2445 503.3509 454200.7525 -3.3272 -1.9360 SMD 311800 -11.0351 -13.0684 4.02411 0 0 -612.843 PRESSURE: 311800 -11887 0.548871 449.579 0.548871 -11584 -89.2147 454.988 -96.1946 -13255.8 GPRESSURE: 311800 383.249 42.5893 77.4741 10.3525 804.165 -117.173 190.315 -72.9824 -1191.36 PRESSAVG: 311800 658.094 -47.5262 169.096 -47.5262 625.884 -18.4858 178.269 -28.5437 -1299.44 GPRESSAVG: 311800 653.429 -55.9745 168.567 -37.9819 622.933 -27.501 182.217 -30.2229 -1297.85 ENERGY: 311800 6380.2299 12236.3914 5020.8986 252.2760 -113440.7172 1162.8199 1.0964 0.0000 35051.5925 -53335.4124 307.1003 -88387.0049 -53156.3285 308.1109 -12242.2794 -1.3155 455084.5233 -5.1549 -7.1621 SMD 311900 -11.2123 -13.3544 4.11499 0 0 -644.76 PRESSURE: 311900 -11523.4 149.214 -43.1109 149.214 -10960.4 -11.1651 -31.6549 -13.4062 -13311.1 GPRESSURE: 311900 721.805 245.714 60.0425 114.553 799.807 -53.2651 -40.8433 53.3228 -1049.31 PRESSAVG: 311900 609.226 -24.4228 261.049 -24.4228 589.568 -86.8307 267.509 -86.3674 -1248.11 GPRESSAVG: 311900 601.842 -14.7678 264.265 -27.0881 585.219 -95.2025 263.029 -81.6163 -1243.7 ENERGY: 311900 6354.6587 12117.0429 5028.7562 259.1208 -113433.5379 1178.9569 2.5188 0.0000 35195.6140 -53296.8697 308.3621 -88492.4837 -53120.0000 308.3861 -11931.6199 157.4357 455220.4436 -16.4368 -18.8791 SMD 312000 -11.4707 -14.0511 3.96502 0 0 -593.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 312000 -11429.1 234.241 -12.6567 234.241 -11644.5 230.433 0.758528 228.623 -13787.7 GPRESSURE: 312000 421.219 183.981 270.804 80.5109 288.405 43.8896 170.394 181.444 -1620.24 PRESSAVG: 312000 639.751 25.9646 61.6369 25.9646 709.355 -1.20519 73.7077 -3.27416 -1273.12 GPRESSAVG: 312000 642.271 35.0684 76.3677 19.8206 714.222 -8.3813 82.6385 2.69286 -1277.34 TIMING: 312000 CPU: 7116.02, 0.0227725/step Wall: 7116.02, 0.0227725/step, 35.9806 hours remaining, 175.964844 MB of memory 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 6324.7964 12084.9021 5008.0510 263.6617 -113409.0470 1069.0829 1.9078 0.0000 35366.7140 -53289.9310 309.8612 -88656.6451 -53105.7500 308.4906 -12287.1175 -303.5398 455361.5084 25.3282 26.3830 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 -11.3451 -14.2764 3.87426 0 0 -561.827 PRESSURE: 312100 -11338.3 -303.072 250.958 -303.072 -11702.3 229.024 261.829 221.753 -13554.2 GPRESSURE: 312100 588.237 -371.231 226.346 -202.705 414.073 -80.34 252.746 160.815 -1661.95 PRESSAVG: 312100 652.414 16.8354 226.318 16.8354 736.432 -22.5204 239.276 -27.8096 -1300.06 GPRESSAVG: 312100 658.749 4.17181 208.171 33.9146 742.727 -14.5654 237.71 -32.9403 -1305.39 ENERGY: 312100 6342.5318 12256.1966 4980.9172 261.0273 -113649.8855 1274.8906 3.0201 0.0000 35121.8002 -53409.5016 307.7154 -88531.3018 -53221.8956 308.4132 -12198.2440 -219.8784 456166.8064 29.5952 32.0290 SMD 312200 -11.0743 -14.1928 3.78194 0 0 -530.105 PRESSURE: 312200 -11473.3 2.72073 170.143 2.72073 -11048.5 -91.5609 181.313 -89.9201 -12466.3 GPRESSURE: 312200 859.493 -38.1593 204.125 -40.0923 1013.2 -188.834 186.998 -134.231 -795.959 PRESSAVG: 312200 464.403 -149.058 68.5989 -149.058 688.006 -32.695 78.2359 -34.4239 -1190.66 GPRESSAVG: 312200 466.149 -143.09 78.5127 -161.162 683.716 -28.2111 68.0781 -28.6028 -1182.05 ENERGY: 312200 6323.0271 12050.1912 5039.6707 252.7903 -113470.0581 1147.4821 3.1655 0.0000 35235.9497 -53417.7815 308.7155 -88653.7312 -53236.9613 308.3283 -11662.7312 358.9116 456308.6991 -12.7511 -10.7274 LDB: ============= START OF LOAD BALANCING ============== 7129.28 LDB: ============== END OF LOAD BALANCING =============== 7129.29 SMD 312300 -11.2135 -14.0327 4.17252 0 0 -666.136 PRESSURE: 312300 -11839.1 -240.296 356.75 -240.296 -11826.5 42.2721 363.793 36.7292 -13562.4 GPRESSURE: 312300 441.578 18.5227 77.1901 -49.0132 704.295 163.287 109.206 35.4104 -1345.73 PRESSAVG: 312300 509.409 -124.972 224.627 -124.972 641.742 70.8992 234.929 67.6277 -1169.61 GPRESSAVG: 312300 501.836 -126.509 218.082 -123.299 654.535 77.9287 230.117 69.0298 -1169.65 ENERGY: 312300 6302.1041 12226.4773 5026.8692 259.2597 -113714.6992 1192.8703 3.8794 0.0000 35342.9750 -53360.2642 309.6532 -88703.2392 -53158.9950 307.6109 -12409.3254 -66.6196 455392.7298 -6.1515 -4.4248 LDB: ============= START OF LOAD BALANCING ============== 7131.57 LDB: TIME 7131.57 LOAD: AVG 1.56442 MAX 1.61998 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28371 LDB: TIME 7131.57 LOAD: AVG 1.56442 MAX 1.61998 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28371 LDB: ============== END OF LOAD BALANCING =============== 7131.57 SMD 312400 -11.7357 -13.9677 4.19261 0 0 -673.464 PRESSURE: 312400 -12123.8 83.0965 178.032 83.0965 -12131.3 -112.831 178.903 -115.327 -14504.3 GPRESSURE: 312400 437.295 -258.753 -273.212 146.609 215.808 -174.786 15.0775 81.8602 -2046.03 PRESSAVG: 312400 655.245 -141.949 44.0962 -141.949 676.559 0.316485 51.054 1.20375 -1282.92 GPRESSAVG: 312400 658.206 -135.99 48.5703 -140.953 656.106 -5.09644 61.6923 -11.7242 -1279.96 ENERGY: 312400 6415.3435 12369.4344 5006.4094 248.1498 -113133.4747 895.6968 2.1734 0.0000 34878.5750 -53317.6923 305.5844 -88196.2673 -53131.8695 308.1727 -12919.7826 -464.3092 455915.9791 16.2935 11.4498 SMD 312500 -10.9836 -13.6229 4.04696 0 0 -623.213 PRESSURE: 312500 -11258.8 215.699 -356.214 215.699 -12565.4 -164.756 -358.359 -168.972 -13574.4 GPRESSURE: 312500 1122.4 -11.5397 -287.701 167.995 299.121 -135.516 -373.804 -53.6734 -1209.59 PRESSAVG: 312500 582.589 -54.5715 151.772 -54.5715 657.599 -68.6211 150.683 -69.914 -1204.78 GPRESSAVG: 312500 585.214 -68.9218 158.897 -52.0982 659.477 -64.4375 143.408 -64.7722 -1210.05 ENERGY: 312500 6359.9485 12186.4294 4980.9753 249.3949 -113305.4553 1093.7550 2.4786 0.0000 35049.5202 -53382.9534 307.0821 -88432.4736 -53195.1937 308.0288 -12466.2038 70.6457 455117.4169 11.8035 11.5474 SMD 312600 -10.277 -13.6441 3.82083 0 0 -545.002 PRESSURE: 312600 -11902.9 51.2444 150.857 51.2444 -11568.1 283.78 159.839 272.248 -13862.6 GPRESSURE: 312600 291.948 -69.6021 42.5607 38.8548 835.111 342.094 96.9073 342.496 -1517.45 PRESSAVG: 312600 664.589 -70.9431 -32.0818 -70.9431 624.62 -44.3048 -26.7571 -52.1199 -1351.91 GPRESSAVG: 312600 656.905 -74.9882 -30.5692 -70.1307 621.649 -50.648 -14.5107 -54.4839 -1354.99 ENERGY: 312600 6465.0172 12234.1594 4935.6961 248.3263 -113272.5919 1165.7477 3.1387 0.0000 34826.3541 -53394.1525 305.1269 -88220.5066 -53217.1979 307.5622 -12444.5262 -130.1316 455455.3993 -20.8994 -25.4790 SMD 312700 -10.5554 -13.4499 3.5759 0 0 -460.265 PRESSURE: 312700 -11622 77.6169 -165.233 77.6169 -11923.8 -387.339 -161.067 -396.461 -12855.9 GPRESSURE: 312700 614.559 -91.5915 59.8028 -102.019 482.022 -48.8879 -6.96967 -171.985 -957.651 PRESSAVG: 312700 567.42 -104.61 123.491 -104.61 699.746 -138.909 130.805 -150.48 -1337.17 GPRESSAVG: 312700 565.363 -96.5285 122.721 -100.943 699.035 -138.044 119.957 -139.561 -1337.27 ENERGY: 312700 6317.6550 12346.0029 5019.3512 233.7666 -113258.5001 975.8259 3.0033 0.0000 34942.4479 -53420.4474 306.1440 -88362.8952 -53239.4921 307.5640 -12133.8997 46.3102 454995.6001 -23.3350 -24.2919 SMD 312800 -10.8837 -13.7049 3.97044 0 0 -597.672 PRESSURE: 312800 -11446.9 177.079 73.6462 177.079 -11685.8 -331.382 76.0629 -345.1 -12877.1 GPRESSURE: 312800 644.589 105.436 147.082 -46.943 466.974 -154.468 189.249 -276.989 -1188.89 PRESSAVG: 312800 591.392 21.1203 108.38 21.1203 591.359 -100.339 109.586 -112.363 -1107.53 GPRESSAVG: 312800 597.178 17.4931 104.417 12.7473 599.132 -101.043 118.563 -113.744 -1113.57 ENERGY: 312800 6382.4655 12359.7934 5057.0476 248.0389 -113316.9341 1036.1473 3.9911 0.0000 34852.2370 -53377.2134 305.3536 -88229.4503 -53206.6679 307.1187 -12003.2750 -25.7751 454611.1480 25.0729 27.5816 SMD 312900 -11.2605 -14.2227 3.93901 0 0 -587.1 PRESSURE: 312900 -11746.5 67.5536 13.8703 67.5536 -11319.1 -539.32 24.0558 -544.746 -13284.9 GPRESSURE: 312900 285.964 55.4578 -150.144 -15.8636 768.293 -288.062 -1.52828 -267.27 -1417.12 PRESSAVG: 312900 639.199 2.34277 60.196 2.34277 599.553 -93.2345 66.09 -102.669 -1231.36 GPRESSAVG: 312900 641.762 -1.27269 64.0941 -3.37875 598.009 -86.5392 58.692 -106.154 -1227.79 ENERGY: 312900 6345.0382 12184.9343 5015.9142 247.9054 -113362.0865 1108.0785 2.9198 0.0000 35103.4323 -53353.8639 307.5544 -88457.2962 -53166.7589 307.6196 -12116.8624 -120.9553 454717.5539 2.4637 3.9930 SMD 313000 -11.7279 -14.8075 3.71612 0 0 -510.018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 313000 -10926.8 57.7717 90.0325 57.7717 -10398.2 -208.458 98.0443 -211.05 -12816.7 GPRESSURE: 313000 1131.98 66.509 -106.123 6.14338 1540.56 -92.1235 312.967 -23.1508 -654.318 PRESSAVG: 313000 533.009 -48.9444 32.3442 -48.9444 640.604 -131.29 42.9749 -134.358 -1118.81 GPRESSAVG: 313000 535.806 -44.1935 32.8422 -43.8611 634.522 -139.75 39.951 -125.881 -1108.74 TIMING: 313000 CPU: 7138.84, 0.022816/step Wall: 7138.84, 0.022816/step, 36.0429 hours remaining, 175.964844 MB of memory 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 6369.0729 12248.4141 5041.9284 250.7580 -113648.6429 1421.0184 2.9053 0.0000 34979.3259 -53335.2199 306.4671 -88314.5458 -53147.3965 308.2504 -11380.5703 672.7395 454583.2112 18.2666 20.5298 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 -11.5408 -14.341 4.0618 0 0 -630.452 PRESSURE: 313100 -11545.1 -3.90804 82.7358 -3.90804 -11838.7 -199.218 84.9214 -199.857 -13437.4 GPRESSURE: 313100 337.353 -3.19952 -59.1427 14.8402 343.69 -85.7339 114.906 -26.0212 -1349.79 PRESSAVG: 313100 502.958 -68.717 33.0425 -68.717 656.155 -174.998 37.0638 -177.946 -1138.41 GPRESSAVG: 313100 500.931 -69.2734 26.1942 -68.976 669.279 -167.849 39.7596 -190.39 -1138.02 ENERGY: 313100 6303.5694 12291.9604 5054.3221 223.8468 -113541.7623 1182.9878 1.3743 0.0000 35080.8591 -53402.8425 307.3567 -88483.7016 -53222.9296 307.8207 -12273.7511 -222.9170 456174.3827 6.9022 10.7317 SMD 313200 -11.5222 -13.9979 3.64776 0 0 -486.965 PRESSURE: 313200 -11962.3 -202.98 102.271 -202.98 -11278.7 -138.285 104.844 -138.424 -13267 GPRESSURE: 313200 493.6 102.907 31.9925 -310.008 888.839 -274.288 96.739 -34.6653 -1104.28 PRESSAVG: 313200 502.838 -37.2519 85.113 -37.2519 687.357 -208.68 88.1636 -209.528 -1135.67 GPRESSAVG: 313200 512.672 -37.6506 81.3004 -25.6945 687.828 -212.266 83.3194 -217.916 -1143.52 ENERGY: 313200 6333.8472 12222.7740 5036.4154 246.6973 -113624.6348 1216.1578 1.1610 0.0000 35175.1684 -53392.4138 308.1829 -88567.5822 -53213.4457 308.2718 -12169.3303 92.7208 454836.1510 18.1735 18.9928 SMD 313300 -11.458 -14.1106 3.6801 0 0 -498.547 PRESSURE: 313300 -12270 -148.938 -81.7907 -148.938 -11764.1 -154.3 -78.5825 -147.864 -13858.7 GPRESSURE: 313300 309.444 -92.2214 97.1459 -89.4796 407 -75.5135 185.853 -98.7932 -1552.3 PRESSAVG: 313300 546.006 -112.055 31.3732 -112.055 757.464 -125.62 34.5143 -121.045 -1187.43 GPRESSAVG: 313300 538.702 -109.547 37.1803 -118.414 756.171 -123.87 48.394 -111.108 -1185.68 ENERGY: 313300 6315.9983 12327.2911 5039.2935 257.8299 -113291.3788 861.2554 1.1453 0.0000 35103.6012 -53384.9641 307.5559 -88488.5653 -53197.8429 308.1896 -12630.9452 -278.6198 455326.5869 38.6815 36.3985 SMD 313400 -11.5564 -14.4205 3.46558 0 0 -424.372 PRESSURE: 313400 -12037.2 18.8906 151.512 18.8906 -11136.5 -291.232 164.045 -292.129 -13563 GPRESSURE: 313400 597.748 175.964 99.6076 38.7808 1289.39 -83.0057 414.628 -159.412 -1086.49 PRESSAVG: 313400 512.51 -71.1379 39.549 -71.1379 719.729 -117.165 46.0932 -114.86 -1237.3 GPRESSAVG: 313400 523.899 -74.5266 34.3364 -79.0232 720.463 -119.107 43.574 -126.251 -1230.3 ENERGY: 313400 6313.7485 12297.2941 5047.8046 235.3402 -113418.6645 1165.6586 2.3122 0.0000 34983.3309 -53373.1752 306.5022 -88356.5062 -53190.9281 307.2889 -12245.5827 266.8846 454878.5759 -1.6862 4.6887 SMD 313500 -11.5795 -14.44 3.84276 0 0 -555.748 PRESSURE: 313500 -12310.6 62.1934 65.3528 62.1934 -11937.2 -52.4779 78.3503 -49.6291 -13962.4 GPRESSURE: 313500 80.5693 58.4135 182.064 147.322 517.242 10.9713 227.619 95.1231 -1330.37 PRESSAVG: 313500 586.434 -96.9057 122.724 -96.9057 694.66 -31.1715 133.512 -29.8575 -1187.11 GPRESSAVG: 313500 579.543 -98.0537 124.371 -97.5698 685.402 -37.277 127.298 -12.1505 -1193.03 ENERGY: 313500 6372.5559 12212.9506 4991.0472 245.5657 -113154.4896 910.4054 5.4196 0.0000 35027.9781 -53388.5672 306.8934 -88416.5453 -53206.9755 307.3174 -12736.7320 -244.1873 454616.3350 31.3290 23.9730 SMD 313600 -11.2359 -14.0541 3.31724 0 0 -373.534 PRESSURE: 313600 -11724.5 -112.884 400.431 -112.884 -12106.8 -105.764 408.507 -106.675 -13784.3 GPRESSURE: 313600 581.813 -158.03 141.31 -206.98 663.36 -2.96485 357.555 -264.766 -1271.25 PRESSAVG: 313600 513.004 -69.9535 110.648 -69.9535 686.711 -143.53 123.222 -141.444 -1241.16 GPRESSAVG: 313600 503.848 -59.0146 113.972 -68.295 687.046 -122.361 124.708 -147.207 -1237.85 ENERGY: 313600 6293.5748 12246.2004 5015.9897 253.8296 -113371.4378 972.2484 4.0743 0.0000 35271.1400 -53314.3806 309.0238 -88585.5206 -53130.1385 307.9821 -12538.5253 -8.6932 454694.4806 -13.8147 -15.6526 SMD 313700 -11.3093 -14.0627 3.91782 0 0 -582.517 PRESSURE: 313700 -11656.8 -193.437 249.621 -193.437 -11999.4 291.302 262.15 295.712 -13711.4 GPRESSURE: 313700 837.121 -396.842 216.872 -418.846 497.897 258.082 -84.3896 224.029 -1182.66 PRESSAVG: 313700 592.984 -48.2195 152.854 -48.2195 581.263 9.2689 164.14 11.2391 -1206.3 GPRESSAVG: 313700 597.212 -60.2097 153.228 -44.7037 585.255 -3.9228 152.849 5.7215 -1216.82 ENERGY: 313700 6354.3548 12301.4204 5111.8685 251.6518 -113220.3762 874.7336 2.9978 0.0000 35069.4928 -53253.8566 307.2571 -88323.3494 -53070.5854 308.2534 -12455.8306 50.7868 454889.5827 -10.6855 -11.4526 SMD 313800 -11.2215 -14.1277 3.47262 0 0 -428.207 PRESSURE: 313800 -11815.7 214.145 -85.4092 214.145 -11782.1 -129.618 -72.5177 -125.479 -14040.9 GPRESSURE: 313800 324.86 40.1368 -193.628 96.992 279.047 -20.5396 -20.6682 -185.119 -1611.78 PRESSAVG: 313800 552.386 -174.27 153.241 -174.27 576.295 -102.454 166.012 -99.1032 -1160.38 GPRESSAVG: 313800 554.619 -177.739 156.966 -171.395 570.158 -102.363 171.996 -100.394 -1159.04 ENERGY: 313800 6403.5367 12252.6860 5105.8236 234.3421 -113008.1535 875.1728 2.2646 0.0000 35023.1402 -53111.1876 306.8510 -88134.3278 -52921.1574 308.2534 -12546.2464 -335.9565 455004.5667 -10.5661 -11.4220 SMD 313900 -10.9741 -14.29 3.68287 0 0 -501.592 PRESSURE: 313900 -11074.1 -297.98 493.346 -297.98 -10581.6 -229.584 503.021 -225.922 -13373 GPRESSURE: 313900 1296.15 -95.7349 199.271 -32.0659 1568.9 -70.0978 187.202 -64.4131 -1038.96 PRESSAVG: 313900 591.439 -88.0455 -17.9381 -88.0455 637.993 -71.9494 -6.72457 -69.9932 -1124.51 GPRESSAVG: 313900 589.949 -86.6281 -16.0445 -91.3646 645.202 -71.7095 -3.77167 -58.4225 -1125.42 ENERGY: 313900 6400.8888 12119.4828 5008.0442 259.3832 -113662.2850 1485.7598 1.2679 0.0000 35243.1780 -53144.2803 308.7788 -88387.4583 -52960.5700 308.5611 -11676.2175 608.6970 454162.4885 34.9740 36.5760 SMD 314000 -10.843 -14.2135 3.79794 0 0 -541.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 314000 -11958.3 -177.24 95.3011 -177.24 -11795.2 -121.209 104.501 -115.441 -13882 GPRESSURE: 314000 325.755 -363.862 -60.5856 -88.1974 506.027 -13.6547 -79.3708 -88.6634 -1661.32 PRESSAVG: 314000 461.469 -52.1493 157.626 -52.1493 794.911 -88.4292 169.034 -82.8933 -1280.84 GPRESSAVG: 314000 458.433 -50.2337 143.949 -54.7479 792.668 -81.836 175.685 -86.1677 -1271.34 TIMING: 314000 CPU: 7161.64, 0.0227989/step Wall: 7161.64, 0.0227989/step, 36.0095 hours remaining, 175.964844 MB of memory 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 6330.3395 12169.9422 5086.1210 254.9704 -113174.4794 967.7064 1.5905 0.0000 35101.7925 -53262.0169 307.5401 -88363.8094 -53081.9013 308.5177 -12545.1769 -276.5125 455781.0406 -8.1529 -6.7458 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 -10.9231 -14.0653 3.8498 0 0 -560.278 PRESSURE: 314100 -11696.4 -291.453 -323.861 -291.453 -11683.6 -199.415 -309.585 -200.193 -13812.7 GPRESSURE: 314100 102.823 -167.522 -312.688 -238.911 227.297 -265.259 -35.6372 -100.929 -1954.81 PRESSAVG: 314100 593.634 -112.629 -5.68366 -112.629 670.535 -61.38 4.52476 -60.5798 -1246.45 GPRESSAVG: 314100 590.769 -116.209 10.8533 -112.259 663.841 -74.2533 -3.79191 -56.9129 -1255.07 ENERGY: 314100 6229.5654 12359.1569 5030.5583 263.7680 -113316.5015 1001.2354 2.3804 0.0000 35192.4372 -53237.3999 308.3342 -88429.8371 -53045.9332 308.3023 -12397.5464 -541.5636 456288.5083 5.9068 -0.1521 SMD 314200 -11.1051 -14.3908 3.86407 0 0 -565.584 PRESSURE: 314200 -11129.6 -164.792 -112.8 -164.792 -10620.5 98.8908 -98.2443 102.059 -12376.7 GPRESSURE: 314200 878.862 -86.968 -104.622 -195.021 1301.65 135.529 77.3247 21.5371 -405.215 PRESSAVG: 314200 527.119 -87.5305 -38.4885 -87.5305 712.522 52.5859 -28.0019 53.5382 -1295.8 GPRESSAVG: 314200 538.573 -88.1231 -56.168 -84.9051 721.171 58.5473 -19.571 51.6352 -1288.03 ENERGY: 314200 6233.9036 12119.0836 5026.3860 258.8363 -113456.0788 1278.5857 1.8150 0.0000 35305.6285 -53231.8401 309.3260 -88537.4686 -53047.1714 308.6872 -11375.6336 591.7663 455028.4433 -18.7204 -9.4294 SMD 314300 -11.74 -14.3918 3.87025 0 0 -568.079 PRESSURE: 314300 -11591.4 -41.0359 69.0371 -41.0359 -11417.1 -179.112 80.3341 -183.569 -13208.7 GPRESSURE: 314300 595.819 -57.9557 -30.2 100.599 600.905 -44.2072 18.9772 34.2731 -941.467 PRESSAVG: 314300 449.97 -71.7836 -58.365 -71.7836 735.491 14.5003 -48.5235 12.9174 -1180.65 GPRESSAVG: 314300 444.218 -69.7245 -45.8043 -73.0574 736.934 26.2924 -44.7909 8.06914 -1181.3 ENERGY: 314300 6310.2277 12223.4708 4982.5913 239.2422 -113338.0444 1262.1121 1.5100 0.0000 35106.9781 -53211.9122 307.5855 -88318.8903 -53032.3108 308.0109 -12072.3830 85.0857 455750.4057 1.6020 -0.0475 SMD 314400 -11.6076 -14.7403 3.82692 0 0 -553.371 PRESSURE: 314400 -11467.7 167.311 264.633 167.311 -12104 98.8078 276.22 92.0405 -13607.2 GPRESSURE: 314400 711.48 -62.8746 279.688 -57.2788 528.255 87.7682 154.991 33.5484 -1210.8 PRESSAVG: 314400 534.998 -49.3817 6.09381 -49.3817 806.321 61.0221 19.8726 53.9724 -1344.89 GPRESSAVG: 314400 526.831 -45.686 -0.843838 -55.7022 806.767 48.0815 17.88 59.8134 -1347.54 ENERGY: 314400 6280.6146 12259.7572 5040.4571 256.8589 -113399.4399 1176.2619 1.3719 0.0000 35176.6042 -53207.5142 308.1955 -88384.1184 -53013.8117 307.8636 -12392.9943 9.6458 455795.9344 -1.1907 -4.6479 SMD 314500 -11.2004 -14.3163 3.95867 0 0 -599.489 PRESSURE: 314500 -11777.2 -115.169 -350.855 -115.169 -12189.9 253.005 -331.682 253.906 -13254.2 GPRESSURE: 314500 391.653 -191.669 -353.097 -245.916 201.137 103.554 -307.531 103.511 -1351.72 PRESSAVG: 314500 731.127 -91.3872 1.23368 -91.3872 656.076 27.6642 15.7219 22.1118 -1363.74 GPRESSAVG: 314500 735.875 -90.9915 10.9287 -90.5176 657.653 26.4716 1.77037 10.9656 -1363.41 ENERGY: 314500 6323.3560 12299.8899 5028.5166 267.1930 -113348.3163 1131.3392 2.6234 0.0000 34970.3921 -53325.0061 306.3888 -88295.3982 -53136.4910 307.8778 -12407.0693 -252.9762 455794.5313 7.8213 10.0385 SMD 314600 -10.7094 -14.5208 3.83284 0 0 -556.122 PRESSURE: 314600 -11327.1 -282.865 -148.637 -282.865 -11439.2 -252.113 -141.081 -244.669 -13331 GPRESSURE: 314600 745.148 -256.557 -187.569 -368.656 810.286 -175.33 -54.1516 -29.8959 -1263.82 PRESSAVG: 314600 640.098 -67.8622 -19.1089 -67.8622 621.512 10.369 -9.19986 14.7483 -1394.43 GPRESSAVG: 314600 638.939 -55.9522 -27.5642 -65.4376 628.01 11.3609 6.39026 15.907 -1395.28 ENERGY: 314600 6271.7245 12284.5023 5073.0071 259.7650 -113363.0452 1140.3523 2.3030 0.0000 35043.7980 -53287.5929 307.0320 -88331.3909 -53107.1165 307.9261 -12032.4429 97.2061 455635.6043 -44.2727 -42.7767 SMD 314700 -10.9353 -14.1556 3.75758 0 0 -530.326 PRESSURE: 314700 -11621.5 -9.45194 0.435408 -9.45194 -11351.5 -34.2597 2.18239 -29.6638 -13458.7 GPRESSURE: 314700 852.028 -87.9495 32.9841 -122.502 891.531 138.966 3.26169 -149.215 -1085.89 PRESSAVG: 314700 699.981 -117.916 14.8256 -117.916 654.457 35.3446 17.1701 41.0661 -1233.78 GPRESSAVG: 314700 703.77 -137.14 19.3516 -109.628 640.537 37.1601 17.6025 39.3905 -1226.87 ENERGY: 314700 6351.7927 12162.4862 5129.3572 250.4432 -113418.9311 1212.4784 0.9862 0.0000 35083.1372 -53228.2501 307.3766 -88311.3873 -53047.6671 309.0891 -12143.9069 219.2211 454957.9018 40.2207 39.1447 SMD 314800 -10.5656 -14.4853 3.80312 0 0 -546.494 PRESSURE: 314800 -11887.3 -169.573 116.879 -169.573 -11862.5 -136.455 122.503 -130.759 -14025.6 GPRESSURE: 314800 292.284 -20.8149 -46.8817 -93.2592 409.757 -62.5697 39.7388 -5.16892 -1769.48 PRESSAVG: 314800 649.956 -94.1901 83.5424 -94.1901 674.422 -48.6865 88.6886 -43.1244 -1286.42 GPRESSAVG: 314800 650.353 -87.0481 67.7452 -98.9763 672.936 -48.6813 84.6934 -36.4449 -1286.26 ENERGY: 314800 6371.2301 12144.5686 5063.5559 238.5229 -113307.9116 966.3087 1.8821 0.0000 35375.8649 -53145.9783 309.9413 -88521.8432 -52962.0215 308.6687 -12591.7836 -355.8128 456297.3223 12.6536 12.3440 SMD 314900 -10.8492 -13.4533 3.74639 0 0 -527.135 PRESSURE: 314900 -11414.1 76.7527 -244.48 76.7527 -11709.2 287.162 -247.174 272.894 -13407.8 GPRESSURE: 314900 829.456 87.6885 -140.507 21.0147 609.903 204.976 -233.071 91.5289 -961.6 PRESSAVG: 314900 628.791 -84.1417 60.9905 -84.1417 767.929 -57.3233 62.4508 -61.6657 -1320.53 GPRESSAVG: 314900 621.954 -94.2964 67.8337 -74.5374 767.441 -47.1994 62.1516 -71.6067 -1330.33 ENERGY: 314900 6358.3797 12190.8199 5067.0212 260.7952 -113161.5707 1140.3529 1.5955 0.0000 35088.6314 -53053.9749 307.4248 -88142.6063 -52871.0591 307.9784 -12177.0414 159.2529 455500.7129 25.3968 19.6868 SMD 315000 -10.7103 -13.5029 3.54215 0 0 -456.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 315000 -12130.8 -138.689 268.556 -138.689 -11781.3 29.7872 268.755 23.3161 -14121 GPRESSURE: 315000 211.743 -97.1712 158.521 -124.918 626.94 31.3564 80.1148 -96.4305 -1464.93 PRESSAVG: 315000 664.319 -22.3128 29.1197 -22.3128 632.175 77.057 28.0612 67.1791 -1308.02 GPRESSAVG: 315000 667.622 -17.8862 30.7463 -19.7147 632.996 55.8984 26.7288 88.8571 -1302.54 TIMING: 315000 CPU: 7184.47, 0.0228322/step Wall: 7184.47, 0.0228322/step, 36.0559 hours remaining, 175.964844 MB of memory 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 6437.7024 12098.4605 5069.8080 261.2425 -113097.9163 1094.8796 1.9676 0.0000 35136.6408 -52997.2150 307.8454 -88133.8558 -52816.0652 308.9914 -12677.7104 -208.7476 454954.1678 -3.8418 -0.6414 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 -10.4563 -13.6433 3.75693 0 0 -531.49 PRESSURE: 315100 -11575.6 -102.833 252.165 -102.833 -11127 -269.673 255.112 -265.346 -13292.1 GPRESSURE: 315100 704.767 -26.2096 53.8432 -253.423 974.13 -116.448 25.4105 -125.894 -1042.52 PRESSAVG: 315100 706.865 -152.978 108.896 -152.978 643.584 13.7134 111.291 13.6751 -1330.38 GPRESSAVG: 315100 707.305 -148.228 115.014 -166.711 643.561 34.0583 105.536 -3.47778 -1327.52 ENERGY: 315100 6405.9591 12266.1494 5058.7711 264.2410 -113328.5960 1173.0835 1.2114 0.0000 35265.8857 -52893.2949 308.9778 -88159.1806 -52707.7253 309.3350 -11998.2227 212.1259 454253.7145 6.6909 7.7823 SMD 315200 -10.5992 -13.4601 3.87946 0 0 -574.403 PRESSURE: 315200 -11610.3 -96.0509 205.897 -96.0509 -11170.4 4.81414 199.661 20.2149 -13080 GPRESSURE: 315200 967.716 94.2925 226.759 7.96005 805.451 142.697 410.28 289.019 -977.933 PRESSAVG: 315200 676.992 -62.6768 -7.35805 -62.6768 656.051 -107.921 -9.00208 -97.6208 -1332.17 GPRESSAVG: 315200 678.407 -63.049 -7.29793 -62.0123 656.407 -111.429 -7.5714 -91.4287 -1339.29 ENERGY: 315200 6386.6031 12230.6874 5076.3467 233.4166 -113179.5511 920.3869 1.8523 0.0000 35476.8728 -52853.3854 310.8263 -88330.2582 -52668.9982 309.7847 -11953.5578 265.0779 454145.0224 0.2918 -1.4913 SMD 315300 -10.4117 -13.9267 3.71574 0 0 -517.874 PRESSURE: 315300 -11455.2 -97.4629 175.858 -97.4629 -11230.8 -186.206 169.791 -173.644 -13574.2 GPRESSURE: 315300 682.875 54.0329 47.2103 -135.034 596.802 -190.862 301.379 -114.43 -1408.96 PRESSAVG: 315300 737.724 -99.4989 85.5951 -99.4989 566.218 -79.1092 79.9138 -66.2529 -1373.88 GPRESSAVG: 315300 735.097 -97.7071 85.2376 -94.4402 564.538 -88.6215 75.8899 -65.9517 -1366 ENERGY: 315300 6388.2041 12135.3785 5092.8448 257.8742 -113301.8488 1143.3358 2.1346 0.0000 35211.4776 -53070.5992 308.5011 -88282.0768 -52884.2736 309.0647 -12086.7218 -43.0948 453952.1923 -23.3144 -22.1209 SMD 315400 -10.7678 -13.9581 3.67132 0 0 -502.793 PRESSURE: 315400 -11205.9 38.9052 -5.65571 38.9052 -11229.7 133.348 -12.3934 142.401 -13040.9 GPRESSURE: 315400 960.118 63.2901 47.8289 -98.6882 874.601 205.581 -23.5685 155.206 -1128.4 PRESSAVG: 315400 766.739 -10.6243 145.58 -10.6243 549.442 -34.6288 141.998 -26.267 -1211.7 GPRESSAVG: 315400 769.228 -15.4529 147.687 -14.5274 553.44 -38.1648 138.083 -23.0342 -1213.19 ENERGY: 315400 6344.6718 12135.0189 5050.7970 255.5544 -113151.5933 1249.1364 2.1277 0.0000 35038.0179 -53076.2692 306.9813 -88114.2871 -52893.4447 308.9090 -11825.4932 235.4404 454365.0403 34.8276 36.4937 SMD 315500 -11.1175 -13.994 3.79324 0 0 -545.494 PRESSURE: 315500 -11487.2 -155.142 209.691 -155.142 -11227.2 -278.468 205.557 -271.612 -12822.7 GPRESSURE: 315500 964.231 -107.45 84.72 -91.3131 1191.04 -35.0451 259.778 -166.523 -540.963 PRESSAVG: 315500 704.81 -45.0137 133.779 -45.0137 577.542 -53.0776 128.015 -44.8525 -1396.6 GPRESSAVG: 315500 708.311 -46.6092 124.344 -46.84 575.568 -53.3814 143.037 -37.1606 -1399.14 ENERGY: 315500 6311.5632 12302.5261 5007.4575 254.9819 -113538.1491 1315.4149 2.1380 0.0000 35249.0447 -53095.0228 308.8302 -88344.0675 -52910.9146 309.7383 -11845.7075 538.1015 452153.9399 -38.0818 -38.4194 SMD 315600 -11.6852 -14.1545 3.95036 0 0 -600.425 PRESSURE: 315600 -11222.6 -382.553 -86.268 -382.553 -11780.1 -442.939 -91.2658 -429.215 -13758.6 GPRESSURE: 315600 653.219 -374.025 -143.944 -173.881 536.385 -304.672 -232.437 -408.678 -1337.28 PRESSAVG: 315600 682.315 -150.569 163.158 -150.569 633.89 30.1307 157.515 39.2346 -1319.62 GPRESSAVG: 315600 673.491 -142.576 163.55 -150.142 632.943 44.3522 154.387 31.6848 -1316.75 ENERGY: 315600 6345.8277 12066.3745 5054.3689 232.8245 -113017.3040 962.6497 2.0813 0.0000 35213.2482 -53139.9292 308.5166 -88353.1774 -52956.8422 309.1565 -12253.7483 -49.2261 453891.3098 -1.1373 -3.4380 SMD 315700 -11.6961 -14.3413 3.98351 0 0 -612.289 PRESSURE: 315700 -11619.3 242.969 -229.543 242.969 -11816.1 -163.799 -239.749 -141.259 -13818.5 GPRESSURE: 315700 610.318 -35.0349 -205.938 37.4134 606.053 -69.9411 -279.279 -165.832 -1491.17 PRESSAVG: 315700 725.134 -105.76 31.0035 -105.76 563.758 80.2614 23.9365 98.1095 -1231.48 GPRESSAVG: 315700 729.968 -112.438 33.1482 -101.925 564.215 76.2228 11.5476 100.989 -1228.69 ENERGY: 315700 6300.6411 12157.1212 5034.6797 251.1064 -113106.2598 980.0022 2.3713 0.0000 35155.7000 -53224.6379 308.0124 -88380.3379 -53029.1971 308.0635 -12417.9483 -91.5991 454264.3453 19.1367 21.8301 SMD 315800 -11.3163 -14.0534 3.71378 0 0 -518.931 PRESSURE: 315800 -11513.3 23.48 22.9931 23.48 -12092.7 29.2734 12.7684 43.5482 -13457.7 GPRESSURE: 315800 579.286 -111.255 -7.97238 -172.011 287.338 -177.789 -181.364 -42.1267 -1402.16 PRESSAVG: 315800 711.462 -190.793 7.38422 -190.793 556.175 -6.00895 -5.74234 10.2205 -1270.17 GPRESSAVG: 315800 717.956 -184.868 3.88547 -193.576 553.459 -8.96699 7.29286 0.55895 -1274.11 ENERGY: 315800 6396.3282 12204.8215 4985.1185 273.2103 -112857.8952 835.9423 2.0996 0.0000 34997.9994 -53162.3753 306.6307 -88160.3747 -52976.3951 308.0628 -12354.5630 -178.5109 454963.8965 -0.8451 -0.8982 SMD 315900 -11.2197 -13.3722 3.69656 0 0 -513.297 PRESSURE: 315900 -11107.3 -337.166 195.438 -337.166 -11302.1 89.3864 190.13 97.6781 -13550.8 GPRESSURE: 315900 755.791 -241.091 222.892 -181.437 834.17 7.53692 125.479 65.0806 -1094.18 PRESSAVG: 315900 587.472 -132.877 -8.84844 -132.877 608.489 59.0494 -16.4292 67.916 -1224.46 GPRESSAVG: 315900 586.461 -147.139 -0.731688 -122.451 606.636 58.0656 -24.6351 68.9873 -1223.12 ENERGY: 315900 6234.0136 12311.9356 5017.3200 266.3088 -113636.0368 1249.4668 1.0547 0.0000 35328.4923 -53227.4451 309.5263 -88555.9373 -53032.4439 308.6647 -11986.7228 165.2619 454392.7963 -9.5000 -10.0077 SMD 316000 -10.1303 -13.7526 3.86784 0 0 -573.147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 316000 -11158.8 -148.75 -120.041 -148.75 -11293.3 276.603 -120.76 281.429 -13097.8 GPRESSURE: 316000 979.186 16.6354 88.6071 -44.0936 625.638 91.4642 203.082 213.558 -840.59 PRESSAVG: 316000 685.986 -77.9225 29.1881 -77.9225 564.886 -13.3237 26.224 -7.67638 -1248.63 GPRESSAVG: 316000 678.446 -54.6493 31.0311 -89.3251 563.094 -14.0981 32.0592 -7.85455 -1249.8 TIMING: 316000 CPU: 7207.3, 0.0228258/step Wall: 7207.3, 0.0228258/step, 36.0395 hours remaining, 175.964844 MB of memory 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 6245.6815 12123.3880 5023.3270 267.4725 -113118.0587 1051.9472 0.9940 0.0000 35198.4949 -53206.7537 308.3873 -88405.2486 -53019.7063 308.0234 -11849.9662 254.7448 454144.5860 0.7476 -2.7542 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 -10.4993 -13.4178 3.68414 0 0 -509.678 PRESSURE: 316100 -11804.1 -293.25 222.551 -293.25 -11651.7 -274.021 216.862 -272.605 -13537.5 GPRESSURE: 316100 565.932 -141.133 241.666 -200.664 534.607 -20.3724 279.536 -191.539 -1192.04 PRESSAVG: 316100 486.345 -0.285425 61.6043 -0.285425 745.543 -60.4246 59.8421 -61.6093 -1270.55 GPRESSAVG: 316100 489.428 -10.9565 62.6793 20.2043 744.238 -58.861 51.6125 -50.2101 -1264.36 ENERGY: 316100 6382.8875 12250.2897 5040.0719 262.4059 -113299.4606 1068.2202 0.8182 0.0000 35111.9757 -53182.7914 307.6293 -88294.7671 -52999.3421 307.8626 -12331.1038 -30.5003 453066.8957 -12.8866 -10.2298 SMD 316200 -10.7713 -14.0057 4.06016 0 0 -640.652 PRESSURE: 316200 -11336.3 113.874 -129.29 113.874 -11991.3 165.709 -138.886 177.164 -13136.7 GPRESSURE: 316200 840.342 72.7382 6.18463 214.144 276.556 98.3741 -118.592 341.619 -901.038 PRESSAVG: 316200 553.511 -34.0497 16.3973 -34.0497 607.669 -27.5866 8.86344 -22.1888 -1173.05 GPRESSAVG: 316200 556.497 -35.0071 10.2334 -48.694 619.657 -28.0111 4.41424 -31.0854 -1183.56 ENERGY: 316200 6347.0338 12207.9945 5042.5168 248.5593 -113208.8561 994.9180 1.3351 0.0000 35128.7188 -53237.7799 307.7760 -88366.4987 -53049.3491 308.4344 -12154.7827 71.9532 453808.1936 -3.9566 -2.4685 LDB: ============= START OF LOAD BALANCING ============== 7220.53 LDB: ============== END OF LOAD BALANCING =============== 7220.53 SMD 316300 -11.2556 -13.9721 4.03966 0 0 -633.879 PRESSURE: 316300 -12144.8 60.3437 -172.889 60.3437 -11970.7 -262.453 -178.087 -240.045 -13784.5 GPRESSURE: 316300 184.372 63.5738 77.5494 73.5822 298.23 -124.029 142.203 -152.131 -1228.91 PRESSAVG: 316300 706.135 -13.6406 -23.1765 -13.6406 617.891 -41.8562 -28.9868 -23.9225 -1239.35 GPRESSAVG: 316300 700.001 -23.6117 -21.3073 -24.1621 618.057 -34.762 -24.0231 -17.0747 -1241.86 ENERGY: 316300 6375.6696 12260.8390 4999.2647 253.0115 -113314.1621 1080.8930 1.9463 0.0000 35137.6884 -53204.8495 307.8546 -88342.5380 -53022.4286 308.3605 -12633.3181 -248.7700 454495.5676 28.2256 25.4007 LDB: ============= START OF LOAD BALANCING ============== 7222.8 LDB: TIME 7222.81 LOAD: AVG 1.55124 MAX 1.61714 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27288 LDB: TIME 7222.81 LOAD: AVG 1.55124 MAX 1.61714 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27288 LDB: ============== END OF LOAD BALANCING =============== 7222.81 SMD 316400 -10.9844 -14.1812 3.66879 0 0 -505.387 PRESSURE: 316400 -12017.5 -189.531 -265.852 -189.531 -11687.9 -20.0865 -275.704 6.24622 -13341.5 GPRESSURE: 316400 584.197 79.1838 -173.841 -167.927 625.4 -63.3592 -173.828 43.2481 -1180.97 PRESSAVG: 316400 623.003 -1.02209 -10.5387 -1.02209 534.916 1.93316 -18.8341 26.8414 -1219.38 GPRESSAVG: 316400 628.655 7.18988 -14.9485 7.52148 528.187 -2.34515 -13.7227 22.8944 -1204.56 ENERGY: 316400 6363.0924 12366.8778 5067.6935 256.2746 -113419.1416 1249.2437 1.8282 0.0000 34954.6662 -53159.4651 306.2510 -88114.1313 -52982.1896 308.8118 -12348.9744 9.5410 453941.3462 -20.4874 -15.9051 SMD 316500 -11.4379 -13.4791 4.02894 0 0 -630.849 PRESSURE: 316500 -12038.2 91.827 -381.052 91.827 -11800.5 70.9286 -384.13 97.8516 -13562.9 GPRESSURE: 316500 401.782 -74.0573 -211.479 -23.1177 466.475 193.387 42.8515 341.24 -1660.2 PRESSAVG: 316500 573.677 -44.9238 -80.4774 -44.9238 669.283 9.16424 -85.6613 36.3472 -1215.01 GPRESSAVG: 316500 570.738 -44.6039 -73.9967 -50.5802 671.322 6.81877 -73.5305 39.147 -1230.69 ENERGY: 316500 6390.2700 12215.6202 4992.9070 266.4187 -113183.3629 993.9664 1.2787 0.0000 35161.8214 -53161.0805 308.0660 -88322.9019 -52974.9869 308.9504 -12467.2010 -263.9820 455249.8682 9.3157 3.7907 SMD 316600 -11.9033 -13.9162 3.79622 0 0 -550.351 PRESSURE: 316600 -12050.8 57.4378 -293.948 57.4378 -11351.7 -45.7232 -302.83 -31.1663 -13450.2 GPRESSURE: 316600 273.596 -107.076 -112.563 -13.1178 824.859 91.1519 -128.638 59.1993 -1336.01 PRESSAVG: 316600 629.558 -2.83588 -67.4131 -2.83588 588.953 63.9034 -72.9567 84.4671 -1275.77 GPRESSAVG: 316600 626.714 -15.4402 -68.0216 13.1203 587.478 54.7472 -84.3044 83.6589 -1277.33 ENERGY: 316600 6311.4807 12244.8142 5041.9981 264.5880 -113258.0835 1153.9615 1.0531 0.0000 35075.9923 -53164.1956 307.3140 -88240.1879 -52977.4883 308.1607 -12284.2515 -79.1835 455391.9098 -19.0861 -21.0455 SMD 316700 -11.6249 -13.9478 4.09821 0 0 -655.608 PRESSURE: 316700 -11888.8 85.1931 -512.757 85.1931 -11445.3 154.011 -517.04 161.815 -13241.5 GPRESSURE: 316700 510.375 -42.7657 -405.375 -17.717 399.01 163.088 -347.673 327.367 -1315.76 PRESSAVG: 316700 548.376 -42.9683 -72.1219 -42.9683 779.893 -50.2147 -80.6389 -38.4559 -1263.76 GPRESSAVG: 316700 553.024 -30.247 -66.8931 -54.3614 777.446 -40.9805 -87.7493 -42.0179 -1257.34 ENERGY: 316700 6421.2099 12223.8241 5052.5061 252.4549 -113264.9750 996.0179 0.6498 0.0000 35171.6071 -53146.7051 308.1517 -88318.3122 -52959.2913 308.9943 -12191.8474 -135.4595 454623.7048 21.5022 24.3753 SMD 316800 -11.6832 -13.7087 3.86358 0 0 -574.445 PRESSURE: 316800 -11678.1 -184.439 -369.054 -184.439 -11115.9 -146.224 -372.558 -150.549 -13189.1 GPRESSURE: 316800 876.461 108.272 -127.748 -73.1273 944.913 30.5763 -257.703 -192.306 -1173.8 PRESSAVG: 316800 602.147 -34.1859 -43.6726 -34.1859 641.663 -118.496 -45.3248 -117.444 -1212.66 GPRESSAVG: 316800 600.533 -33.1622 -45.5445 -31.7047 643.039 -122.956 -39.5261 -112.379 -1210.63 ENERGY: 316800 6319.5848 12245.7550 5036.8032 249.2715 -113664.3059 1218.7003 2.2239 0.0000 35458.4080 -53133.5591 310.6645 -88591.9671 -52949.9703 309.2341 -11994.3602 215.8597 453912.2209 10.3846 10.9791 SMD 316900 -11.2797 -14.335 3.64221 0 0 -497.891 PRESSURE: 316900 -11310.6 -145.649 -249.474 -145.649 -11734.3 -303.274 -251.993 -304.383 -13569.9 GPRESSURE: 316900 1270.91 -231.843 -305.626 -65.0558 684.778 -203.635 -193.306 -147.638 -1296.62 PRESSAVG: 316900 572.442 -112.831 -109.295 -112.831 581.51 3.79932 -110.689 1.26046 -1232.5 GPRESSAVG: 316900 570.575 -118.47 -108.216 -108.633 583.601 1.13061 -109.842 -4.26754 -1234.42 ENERGY: 316900 6455.9020 12305.3284 5024.5451 225.4326 -113878.0250 1369.9200 1.1549 0.0000 35360.3220 -53135.4200 309.8051 -88495.7420 -52951.0344 309.6337 -12204.9461 219.6889 453826.0663 -26.1838 -26.7491 SMD 317000 -11.8813 -13.5242 3.87442 0 0 -578.905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 317000 -11554.4 -19.0269 88.7661 -19.0269 -11328.9 -174.859 93.0346 -177.683 -13058.8 GPRESSURE: 317000 973.671 -57.9262 87.5023 83.4762 622.153 116.685 177.867 96.9247 -1223.74 PRESSAVG: 317000 571.357 -61.2511 101.582 -61.2511 609.569 -121.305 102.924 -123.554 -1114.62 GPRESSAVG: 317000 569.363 -60.6433 102.792 -66.1611 616.916 -107.936 96.2688 -126.192 -1109.32 TIMING: 317000 CPU: 7230.12, 0.022823/step Wall: 7230.12, 0.022823/step, 36.0286 hours remaining, 175.964844 MB of memory 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 6337.0094 12262.6124 4986.7358 262.2958 -113367.1831 1097.2625 1.1533 0.0000 35248.0788 -53172.0351 308.8217 -88420.1139 -52984.2797 309.7235 -11980.7254 124.0293 455293.8893 22.1012 25.6523 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 -11.4616 -13.5924 3.94234 0 0 -602.849 PRESSURE: 317100 -12045.1 -17.021 9.45959 -17.021 -11575.2 -393.347 10.3721 -394.038 -13262.1 GPRESSURE: 317100 528.423 -5.947 127.037 54.2458 396.361 -181.871 9.94871 -287.095 -1377.45 PRESSAVG: 317100 628.735 -43.6741 74.711 -43.6741 572.003 -67.7296 74.8129 -70.9012 -1212.85 GPRESSAVG: 317100 640.394 -35.3713 64.7846 -49.0144 557.346 -73.1913 83.6081 -66.4337 -1214.61 ENERGY: 317100 6324.9074 12260.5278 5042.6365 237.9372 -113117.0916 910.2050 1.1142 0.0000 35106.5482 -53233.2152 307.5817 -88339.7634 -53045.0581 308.2579 -12294.1500 -150.8885 455180.6704 -4.0388 -5.6237 SMD 317200 -11.5248 -13.0745 4.02387 0 0 -631.52 PRESSURE: 317200 -12221 404.421 110.154 404.421 -11760.8 10.5564 113.276 5.83153 -13538 GPRESSURE: 317200 384.437 271.716 221.171 116.644 569.603 -82.2696 307.097 -48.4016 -1234.07 PRESSAVG: 317200 661.598 -7.60653 74.3728 -7.60653 545.609 -9.45465 78.6928 -10.4557 -1302.53 GPRESSAVG: 317200 649.605 -5.13117 68.5044 -8.67593 554.621 -11.9366 79.1889 -13.418 -1299.01 ENERGY: 317200 6458.7151 12275.6661 5115.8968 234.1423 -113502.7082 1098.8023 1.4806 0.0000 35211.2242 -53106.7806 308.4988 -88318.0049 -52920.6121 308.2623 -12506.5642 -93.3428 454563.6291 -31.7754 -31.5957 SMD 317300 -10.9672 -13.0366 3.90441 0 0 -590.366 PRESSURE: 317300 -11587.5 99.7877 322.846 99.7877 -11363.6 -98.4458 321.355 -113.821 -13235.2 GPRESSURE: 317300 630.98 -13.4694 361.413 49.6253 753.403 -21.5192 273.789 -127.957 -865.42 PRESSAVG: 317300 530.346 148.532 102.273 148.532 717.906 4.20409 102.183 -5.1859 -1227.36 GPRESSAVG: 317300 529.687 141.224 118.002 157.161 712.374 -2.77571 94.8947 -11.4754 -1229.77 ENERGY: 317300 6359.8772 12408.0067 5042.1444 253.4372 -113737.6791 1265.3903 1.9395 0.0000 35264.5553 -53142.3285 308.9661 -88406.8838 -52956.4620 309.2277 -12062.0842 172.9877 454010.1888 6.9626 4.0956 SMD 317400 -10.6661 -13.2685 3.52641 0 0 -459.398 PRESSURE: 317400 -11521.9 -43.4701 534.683 -43.4701 -11375.4 -245.311 542.173 -265.419 -13167.5 GPRESSURE: 317400 381.405 126.165 486.214 -34.0955 579.619 -194.465 529.26 -168.485 -1035.05 PRESSAVG: 317400 580.016 -13.2127 150.6 -13.2127 660.324 -62.8335 153.021 -80.8673 -1195.55 GPRESSAVG: 317400 588.296 -22.8384 142.374 -17.5085 659.561 -52.1327 150.16 -71.7919 -1206.24 ENERGY: 317400 6275.2913 12329.9172 5027.4373 245.5866 -113160.9340 936.6495 2.0769 0.0000 35269.0104 -53074.9648 309.0051 -88343.9752 -52887.5339 308.7011 -12021.6113 -24.6767 454950.2520 14.9301 13.8706 SMD 317500 -10.8244 -12.9483 3.5757 0 0 -476.871 PRESSURE: 317500 -11599.1 240.987 -37.7899 240.987 -11314.8 -5.83339 -41.6975 -17.9384 -13674.9 GPRESSURE: 317500 728.496 396.75 82.6126 119.74 990.395 -174.919 -66.0636 -73.4389 -1482.32 PRESSAVG: 317500 603.787 20.2036 128.333 20.2036 710.891 -153.525 130.477 -167.452 -1295.01 GPRESSAVG: 317500 600.682 34.118 122.032 11.378 708.654 -160.518 145.238 -171.279 -1287.37 ENERGY: 317500 6304.0548 12171.7192 5059.9479 230.6319 -113467.2481 1158.9730 1.6729 0.0000 35512.9722 -53027.2761 311.1426 -88540.2483 -52842.0892 309.4254 -12196.2680 78.8569 454739.9078 6.5555 7.3226 SMD 317600 -10.4879 -13.0269 3.35062 0 0 -399.024 PRESSURE: 317600 -12173.1 389.312 -442.642 389.312 -11652.3 -207.955 -448.103 -221.14 -13473.8 GPRESSURE: 317600 461.336 58.2213 -318.987 38.2483 1027.1 -320.462 -329.005 -228.406 -1427.23 PRESSAVG: 317600 544.9 -93.9412 -24.9928 -93.9412 672.57 -94.7677 -31.9004 -109.632 -1286.76 GPRESSAVG: 317600 550.932 -94.4768 -19.226 -83.8005 684.226 -102.476 -40.8717 -102.106 -1286.2 ENERGY: 317600 6346.3003 12191.6176 5085.7142 252.8000 -113303.4367 1193.7942 1.3466 0.0000 35196.5816 -53035.2822 308.3706 -88231.8638 -52852.8973 309.9645 -12433.0416 20.4018 454732.3237 -23.0976 -17.0131 SMD 317700 -10.2918 -12.8908 3.05567 0 0 -296.908 PRESSURE: 317700 -12241.3 38.8486 -80.9579 38.8486 -11993.8 474.541 -93.7447 458.935 -13894.1 GPRESSURE: 317700 324.093 -75.4078 -72.5821 65.7595 499.124 284.444 -103.859 242.146 -1701.51 PRESSAVG: 317700 577.404 -4.42216 -65.4795 -4.42216 650.595 -135.64 -75.2302 -148.786 -1151.25 GPRESSAVG: 317700 565.782 -6.27703 -70.8761 -9.61381 644.475 -128.834 -88.9681 -151.744 -1152.03 ENERGY: 317700 6339.8470 12323.9801 5048.8140 243.1080 -113497.1418 1087.5495 2.1899 0.0000 35496.5123 -52955.1411 310.9984 -88451.6534 -52760.2692 309.7179 -12709.7149 -292.7656 454557.2073 25.5828 19.4102 SMD 317800 -10.234 -13.0013 3.55216 0 0 -469.734 PRESSURE: 317800 -11984.3 78.397 1.29049 78.397 -12181.7 244.985 -9.20042 231.943 -13456.3 GPRESSURE: 317800 641.374 25.7153 -150.785 -52.4578 414.263 166.515 74.7418 4.76945 -1162.27 PRESSAVG: 317800 674.549 -149.832 -88.3764 -149.832 614.202 -13.9942 -102.743 -32.0146 -1298.29 GPRESSAVG: 317800 685.06 -156.33 -78.296 -142.354 610.495 -8.70837 -94.5965 -39.7968 -1298.86 ENERGY: 317800 6291.6101 12368.9318 5094.7400 244.6355 -113460.7769 1225.3430 1.7428 0.0000 35259.6653 -52974.1084 308.9233 -88233.7737 -52777.7310 309.7975 -12540.7771 -35.5454 454166.7074 -3.1793 -1.1003 SMD 317900 -10.8652 -13.2746 3.55023 0 0 -469.41 PRESSURE: 317900 -11695.2 -237.923 105.421 -237.923 -11891.9 -64.8484 96.9703 -75.7044 -13919.5 GPRESSURE: 317900 817.748 -316.867 -26.51 -381.315 322.902 -80.882 141.818 -170.78 -1479.72 PRESSAVG: 317900 666.168 -85.9684 22.664 -85.9684 634.414 -59.7898 11.8648 -73.0519 -1197.54 GPRESSAVG: 317900 650.174 -72.8633 22.0411 -90.716 631.368 -59.3696 11.419 -66.2722 -1198.04 ENERGY: 317900 6455.5001 12249.8765 5067.7086 243.3095 -113426.6542 1363.9280 1.5434 0.0000 35042.9506 -53001.8375 307.0245 -88044.7881 -52818.5774 309.6438 -12502.2119 -113.0238 453340.6863 34.3480 27.8336 SMD 318000 -10.8263 -13.6412 3.48008 0 0 -445.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 318000 -10761.9 388.412 343.069 388.412 -10836.5 -111.883 339.965 -117.448 -12988.8 GPRESSURE: 318000 1293.16 91.8012 143.15 227.606 1275.8 -167.02 204.789 -204.39 -628.846 PRESSAVG: 318000 708.987 -35.0388 -41.6913 -35.0388 570.138 -140.136 -45.5028 -147.372 -1280.06 GPRESSAVG: 318000 715.915 -50.7041 -52.2318 -30.1049 569.79 -130.352 -51.8717 -155.6 -1287.08 TIMING: 318000 CPU: 7252.84, 0.0227185/step Wall: 7252.84, 0.0227185/step, 35.8574 hours remaining, 175.964844 MB of memory 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 6309.8452 12360.2478 5130.9910 246.3051 -113744.4593 1633.8239 0.6568 0.0000 35144.2392 -52918.3503 307.9120 -88062.5896 -52729.1508 309.7892 -11529.0603 646.7048 453361.5053 -0.3105 -0.4570 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 -11.0629 -13.5904 3.55275 0 0 -470.979 PRESSURE: 318100 -11359.1 188.685 99.168 188.685 -11232.8 70.7499 94.3923 65.2041 -13281.5 GPRESSURE: 318100 941.614 -34.1571 47.6466 -110.711 835.149 187.651 125.249 -22.8933 -1049.69 PRESSAVG: 318100 611.78 -7.47992 3.94529 -7.47992 658.975 -63.5834 0.678243 -67.711 -1355.97 GPRESSAVG: 318100 616.031 -3.36572 5.92586 -14.4703 666.717 -68.0322 15.3008 -56.9409 -1350.65 ENERGY: 318100 6250.4281 12255.8360 5031.3884 249.2631 -113396.7274 1292.4618 1.4246 0.0000 35372.6535 -52943.2719 309.9132 -88315.9254 -52753.6439 309.9358 -11957.7973 242.3584 455213.1643 -28.4043 -22.6348 SMD 318200 -11.1493 -13.7889 3.85471 0 0 -576.229 PRESSURE: 318200 -11694.9 -132.575 -232.184 -132.575 -12107.7 -76.252 -240.944 -79.5919 -13424.3 GPRESSURE: 318200 540.623 -221.181 -109.017 -171.567 301.831 114.782 -111.1 -137.244 -1335.89 PRESSAVG: 318200 743.699 -37.748 69.6993 -37.748 569.156 -20.9408 62.373 -27.9883 -1276.18 GPRESSAVG: 318200 743.835 -31.7892 69.1939 -36.9461 575.176 -24.6398 59.8361 -28.2819 -1276.77 ENERGY: 318200 6392.7743 12157.0003 5014.2543 256.3956 -113408.0276 1201.2141 1.1789 0.0000 35343.4604 -53041.7498 309.6574 -88385.2101 -52856.7713 309.5132 -12408.9376 -164.4773 454824.5103 12.2238 14.0805 SMD 318300 -11.7432 -13.8448 4.10016 0 0 -661.843 PRESSURE: 318300 -11357.7 94.6616 -99.0256 94.6616 -11999.5 -486.666 -95.8342 -488.672 -13392.2 GPRESSURE: 318300 773.336 -131.231 37.4992 -61.5343 403.674 -328.928 -32.5154 -260.334 -1203.75 PRESSAVG: 318300 661.948 -36.8422 -3.00971 -36.8422 452.895 -59.3791 -4.30887 -64.1314 -1117.57 GPRESSAVG: 318300 666.592 -34.0448 13.6504 -36.1706 446.931 -65.4388 1.05264 -63.0253 -1123.64 ENERGY: 318300 6340.9214 12227.0536 5085.2594 237.3477 -113299.8731 1086.3379 1.8325 0.0000 35213.2015 -53107.9191 308.5162 -88321.1206 -52917.9496 309.2781 -12249.8117 -8.9144 454184.8704 -0.9081 -3.3712 SMD 318400 -11.8761 -14.0932 4.06627 0 0 -650.418 PRESSURE: 318400 -11365.2 -171.391 -121.356 -171.391 -11794 -408.628 -116.85 -416.099 -13395.8 GPRESSURE: 318400 866.772 -138.19 -199.698 -68.9083 680.095 -300.216 -273.596 -222.896 -1178.87 PRESSAVG: 318400 659.028 -19.6752 33.2806 -19.6752 462.895 -110.586 41.2213 -115.096 -1229.94 GPRESSAVG: 318400 654.496 -20.4238 19.4387 -14.7904 469.17 -104.863 29.3046 -129.204 -1222.26 ENERGY: 318400 6402.4872 12344.3785 5052.9152 249.5242 -113584.9434 1295.8736 0.8598 0.0000 35182.7740 -53056.1309 308.2496 -88238.9049 -52874.9991 309.5139 -12184.9878 122.6658 453664.0527 -36.0062 -32.8655 SMD 318500 -11.4464 -13.9033 3.86473 0 0 -580.752 PRESSURE: 318500 -11626.7 -28.7888 115.588 -28.7888 -12016.4 -571.829 122.307 -590.451 -13331.9 GPRESSURE: 318500 570.029 8.76662 146.194 -164.647 559.914 -434.981 -16.8169 -427.717 -1064.54 PRESSAVG: 318500 749.96 -71.5584 56.1894 -71.5584 540.265 -164.916 61.7211 -175.465 -1225.27 GPRESSAVG: 318500 742.39 -80.6283 50.7327 -73.172 531.894 -165.475 70.1418 -160.659 -1225.38 ENERGY: 318500 6416.4761 12240.9744 5081.4634 221.4692 -113424.2511 1094.9080 1.6992 0.0000 35223.9387 -53143.3221 308.6102 -88367.2608 -52963.8665 308.8755 -12324.9965 21.8019 453596.2454 21.6504 16.3028 SMD 318600 -11.3174 -13.5111 3.90426 0 0 -594.83 PRESSURE: 318600 -11727.5 -52.9078 -273.924 -52.9078 -12230.4 -302.133 -266.429 -322.475 -13044.4 GPRESSURE: 318600 464.663 -135.62 -154.942 -72.4903 321.268 -54.2435 -98.5272 -471.03 -1019.14 PRESSAVG: 318600 570.51 -65.4132 -5.32823 -65.4132 607.839 -72.2404 0.475639 -92.2221 -1150.16 GPRESSAVG: 318600 579.724 -51.0455 -1.19525 -66.167 608.375 -74.3255 -1.27244 -114.454 -1156.2 ENERGY: 318600 6498.4563 12276.5185 4993.4247 251.5210 -113434.4028 1081.1739 1.8011 0.0000 35183.3985 -53148.1088 308.2551 -88331.5073 -52962.8511 309.0570 -12334.0881 -77.7344 454105.7643 9.3949 10.6341 SMD 318700 -11.3098 -13.3998 3.72763 0 0 -533.816 PRESSURE: 318700 -11410.6 73.9578 -184.966 73.9578 -11624.1 -113.286 -176.609 -133.85 -13199 GPRESSURE: 318700 675.509 -150.2 -39.1798 55.0658 704.199 -46.2862 -158.474 -173.134 -1044.29 PRESSAVG: 318700 570.699 40.1318 6.90594 40.1318 519.918 -49.6014 15.469 -72.1018 -1069.75 GPRESSAVG: 318700 570.318 26.0979 14.6456 35.1157 528.156 -49.4229 12.579 -51.0889 -1065.31 ENERGY: 318700 6371.0862 12225.4033 5023.5767 247.0813 -113356.5644 1041.8912 2.2396 0.0000 35275.0612 -53170.2251 309.0581 -88445.2862 -52983.9097 309.0011 -12077.8884 111.8078 454575.4206 6.9568 11.0553 SMD 318800 -11.7026 -13.7594 3.5908 0 0 -486.631 PRESSURE: 318800 -12210.2 162.99 113.284 162.99 -11629.4 -18.3938 115.122 -43.5669 -13488.4 GPRESSURE: 318800 118.454 215.453 -74.1796 196.154 772.897 -214.208 31.9332 -213.319 -1362.24 PRESSAVG: 318800 567.65 69.2706 -53.2066 69.2706 507.767 -132.307 -46.1402 -152.589 -1091.08 GPRESSAVG: 318800 569.694 71.1951 -56.2213 85.3615 505.945 -133.914 -45.8961 -161.913 -1091.04 ENERGY: 318800 6333.4234 12311.5459 5030.4313 242.1848 -113410.5603 1209.6944 2.5852 0.0000 34994.0874 -53286.6079 306.5964 -88280.6953 -53101.9357 308.1677 -12442.6719 -156.9634 454126.5443 -5.2212 -5.1351 SMD 318900 -11.9414 -14.1887 3.75019 0 0 -542.351 PRESSURE: 318900 -11277.4 -365.241 -126.759 -365.241 -11697.8 16.0445 -126.164 -4.93123 -12858.6 GPRESSURE: 318900 966.301 -194.104 -91.0992 -247.843 936.976 68.7255 -137.586 51.576 -786.579 PRESSAVG: 318900 618.53 -47.6914 -42.6638 -47.6914 492.017 -87.4854 -43.7887 -110.466 -1076.8 GPRESSAVG: 318900 613.854 -43.4511 -47.365 -53.7493 489.544 -90.7408 -52.0204 -105.758 -1075.42 ENERGY: 318900 6363.2263 12414.9777 5007.6691 246.0512 -113539.4978 1093.0305 2.8021 0.0000 35086.2901 -53325.4508 307.4043 -88411.7409 -53141.4446 308.6107 -11944.5907 372.2326 453267.6687 11.2479 9.3270 SMD 319000 -12.3531 -14.159 3.85672 0 0 -579.705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 319000 -11723.3 301.057 -66.4065 301.057 -12307.5 -336.442 -59.9257 -355.448 -13022.5 GPRESSURE: 319000 583.957 128.932 -76.7644 39.7243 161.878 -487.67 99.8518 -435.433 -1100.3 PRESSAVG: 319000 627.332 -18.8136 56.3067 -18.8136 507.893 -90.2137 61.4485 -108.163 -1131.73 GPRESSAVG: 319000 628.32 -17.4247 67.5373 -27.2163 515.099 -83.3598 68.5534 -104.888 -1133.55 TIMING: 319000 CPU: 7275.65, 0.0228157/step Wall: 7275.65, 0.0228157/step, 36.0044 hours remaining, 175.964844 MB of memory 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 6372.6424 12153.1736 5044.5560 240.4998 -113129.7643 886.7365 1.6883 0.0000 35136.1142 -53294.3535 307.8408 -88430.4677 -53110.3143 307.6167 -12351.0892 -118.1537 454626.3618 1.1652 3.2901 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 -12.0449 -14.3109 3.76523 0 0 -548.268 PRESSURE: 319100 -11519.2 -97.3951 293.346 -97.3951 -12040.7 -50.0866 296.968 -68.5167 -13610.4 GPRESSURE: 319100 743.174 -16 182.673 -219.226 485.401 -190.166 206.035 -178.044 -1248.61 PRESSAVG: 319100 610.405 -42.8359 8.26814 -42.8359 625.135 -42.7672 14.4457 -62.7545 -1207 GPRESSAVG: 319100 618.04 -43.5309 2.76333 -34.5492 609.812 -43.9558 19.406 -65.5901 -1206.37 ENERGY: 319100 6387.8217 12212.1406 5046.9332 239.8897 -113381.4763 1157.7734 1.7053 0.0000 35010.7172 -53324.4952 306.7421 -88335.2124 -53139.2863 307.8943 -12390.1148 -6.6780 453775.2924 9.5139 7.1607 SMD 319200 -11.4557 -14.3847 3.67737 0 0 -518.095 PRESSURE: 319200 -11835.6 77.278 163.281 77.278 -11842.8 -309.98 168.059 -326.708 -13273.5 GPRESSURE: 319200 645.939 -44.2441 -22.7842 -83.1196 751.253 -324.311 281.584 -129.987 -981.711 PRESSAVG: 319200 615.802 -22.4427 -11.2012 -22.4427 454.825 -8.10213 -9.27582 -24.5384 -1075.22 GPRESSAVG: 319200 608.161 -27.4162 -11.1684 -19.94 456.06 -7.49183 -12.1198 -37.7889 -1081.6 ENERGY: 319200 6378.6239 12253.4668 5004.6212 243.6679 -113444.0496 1043.7830 3.1330 0.0000 35239.5800 -53277.1739 308.7473 -88516.7539 -53090.9763 308.5417 -12317.2913 138.4935 453222.1179 -1.5308 -5.7935 SMD 319300 -11.4702 -14.1268 3.82124 0 0 -568.423 PRESSURE: 319300 -11911.7 5.49727 -262.522 5.49727 -12266 -122.339 -256.215 -138.739 -13862.1 GPRESSURE: 319300 228.427 -135.601 -131.117 -41.9101 41.3881 -85.8709 -150.224 94.7527 -2031.11 PRESSAVG: 319300 594.445 -104.751 28.9466 -104.751 586.387 -87.7521 33.401 -102.862 -1156.71 GPRESSAVG: 319300 596.27 -94.0519 35.6645 -108.642 594.563 -86.4371 22.8775 -86.2263 -1157.23 ENERGY: 319300 6351.9139 12287.7757 5001.3310 257.8489 -113517.2436 1117.6634 2.2556 0.0000 35133.9483 -53364.5069 307.8218 -88498.4551 -53179.3245 308.4793 -12679.9176 -587.0993 453708.8098 8.0413 11.2021 SMD 319400 -11.2998 -13.766 3.86198 0 0 -582.923 PRESSURE: 319400 -11655.3 -229.855 116.448 -229.855 -11645.3 -47.067 119.223 -67.0687 -13366.5 GPRESSURE: 319400 634.917 -399.117 142.37 -332.028 762.888 -199.47 99.9836 -41.3603 -1193.83 PRESSAVG: 319400 698.331 -110.835 -24.3966 -110.835 572.758 -72.0129 -22.0631 -90.3609 -1233.34 GPRESSAVG: 319400 695.475 -118.119 -23.9822 -110.169 565.863 -68.1048 -16.5006 -80.4895 -1226.35 ENERGY: 319400 6430.8616 12202.5903 4997.4274 231.2516 -113547.6000 1199.4255 5.4300 0.0000 35155.7680 -53324.8456 308.0130 -88480.6136 -53147.0772 308.5335 -12222.3486 67.9903 453737.2592 12.5822 11.6613 SMD 319500 -11.2783 -13.7939 3.99993 0 0 -631.194 PRESSURE: 319500 -11408.6 -429.603 -100.813 -429.603 -11610.6 66.2707 -99.4742 52.2894 -13115.7 GPRESSURE: 319500 821.547 -322.429 81.1163 -168.763 665.516 -111.64 -102.788 210.746 -1075.04 PRESSAVG: 319500 565.046 -80.4949 9.86142 -80.4949 568.767 -31.1543 13.0934 -47.535 -1131.14 GPRESSAVG: 319500 563.773 -72.8059 0.872073 -81.0381 576.633 -29.5627 8.66521 -57.6692 -1135.87 ENERGY: 319500 6331.4657 12198.4470 5036.4199 259.5709 -113206.4775 1090.5369 3.3889 0.0000 35004.6515 -53281.9966 306.6890 -88286.6482 -53098.0608 307.7881 -12044.9908 137.3399 454377.5889 0.8909 1.5111 SMD 319600 -11.6567 -14.2204 3.65258 0 0 -510.871 PRESSURE: 319600 -11465 254.471 -346.759 254.471 -11630.2 -74.872 -348.537 -89.4719 -13458.7 GPRESSURE: 319600 351.331 154.9 104.851 65.1551 522.446 -20.4915 -91.3544 111.656 -1659.29 PRESSAVG: 319600 697.885 -0.998665 -111.327 -0.998665 540.447 -14.0958 -110.419 -25.8002 -1253.6 GPRESSAVG: 319600 694.391 -3.03508 -107.67 0.557381 535.322 -26.8877 -99.5013 -21.8297 -1252.41 ENERGY: 319600 6391.1544 12259.6141 5048.7804 258.9517 -113298.9209 1065.9740 3.0344 0.0000 35005.6624 -53265.7494 306.6978 -88271.4118 -53083.6516 308.2921 -12184.6629 -261.8392 454866.8555 -5.0877 -7.5672 SMD 319700 -11.9981 -14.9001 3.33201 0 0 -399.854 PRESSURE: 319700 -11400.7 -264.477 -353.763 -264.477 -11455.8 -294.939 -359.931 -306.941 -13088.9 GPRESSURE: 319700 887.795 24.923 -120.813 -48.4206 876.227 4.54912 -174.869 133.354 -1083.3 PRESSAVG: 319700 598.912 -96.8489 -164.642 -96.8489 631.326 -77.3257 -171.766 -90.1558 -1197.37 GPRESSAVG: 319700 608.11 -89.324 -160.546 -96.24 627.436 -66.0998 -170.419 -102.883 -1195.38 ENERGY: 319700 6427.6393 12257.5772 5079.9922 240.7031 -113495.2653 1197.8056 3.0476 0.0000 35086.2553 -53202.2449 307.4039 -88288.5002 -53017.9220 308.2389 -11981.8031 226.9081 454689.8340 10.9543 13.3887 SMD 319800 -12.712 -14.5296 3.68486 0 0 -522.782 PRESSURE: 319800 -11221.6 -64.3429 -688.103 -64.3429 -11844.5 -334.848 -692.857 -353.795 -13382.9 GPRESSURE: 319800 805.848 73.6179 -351.796 -136.293 497.286 -141.846 -356.39 -59.6153 -1210.95 PRESSAVG: 319800 634.55 -65.8464 -109.87 -65.8464 577.986 -3.20381 -112.264 -18.0812 -1222.97 GPRESSAVG: 319800 633.081 -77.8497 -111.264 -72.2303 582.786 0.980768 -118.26 -9.80768 -1213.03 ENERGY: 319800 6385.5943 12220.3725 5068.5611 247.9901 -113347.0847 1255.8420 3.9943 0.0000 35006.3717 -53158.3586 306.7041 -88164.7304 -52982.3568 308.4907 -12149.6809 30.7289 454986.1407 -3.4780 0.9465 SMD 319900 -12.57 -14.5813 3.61681 0 0 -499.488 PRESSURE: 319900 -11343.4 -60.7358 -694.922 -60.7358 -11693.4 31.252 -695.16 20.0858 -12781.6 GPRESSURE: 319900 830.7 201.958 -350.085 145.109 468.699 139.811 -270.702 -36.1375 -885.754 PRESSAVG: 319900 641.844 -45.601 -167.012 -45.601 550.169 -3.57648 -170.016 -19.725 -1136.73 GPRESSAVG: 319900 639.255 -40.1847 -169.708 -48.0674 547.684 -13.5117 -162.744 -20.014 -1135.62 ENERGY: 319900 6370.5726 12262.3158 5090.0269 230.3090 -113343.6851 1132.5964 1.8198 0.0000 35097.9918 -53158.0529 307.5068 -88256.0447 -52977.3168 308.4768 -11939.4997 137.8819 454387.7061 18.4261 17.1059 SMDTITLE: TS CURRENT_POSITION FORCE SMD 320000 -12.4272 -15.0197 3.59259 0 0 -491.422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 320000 -11944.4 -346.677 -596.597 -346.677 -11887.8 -47.6146 -599.496 -53.2184 -13286 GPRESSURE: 320000 847.391 -87.2518 -361.08 -223.652 482.469 62.1515 -374.14 97.6195 -979.116 PRESSAVG: 320000 589.066 -118.537 -219.356 -118.537 579.37 -33.9559 -218.446 -42.788 -1151.06 GPRESSAVG: 320000 595.87 -123.963 -219.515 -118.349 573.726 -40.2286 -218.315 -41.7045 -1161.78 TIMING: 320000 CPU: 7298.48, 0.0228307/step Wall: 7298.48, 0.0228307/step, 36.0218 hours remaining, 175.964844 MB of memory 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 6376.3249 12221.3987 5004.6128 241.1122 -113419.7692 1201.7554 1.6579 0.0000 35232.3030 -53140.6043 308.6835 -88372.9073 -52958.7596 309.4053 -12372.7199 116.9147 454207.8489 5.7936 2.6058 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 -12.2724 -14.7277 3.7453 0 0 -544.819 PRESSURE: 320100 -12020.7 26.5692 -207.761 26.5692 -11436.2 64.9673 -206.404 64.4608 -13638.1 GPRESSURE: 320100 590.538 196.782 8.60898 111.408 760.021 2.10552 -396.782 182.778 -1228.65 PRESSAVG: 320100 614.214 -180.403 -147.571 -180.403 613.787 -49.466 -148.68 -52.4687 -1243.53 GPRESSAVG: 320100 604.339 -171.798 -150.855 -182.963 613.287 -30.2642 -156.276 -66.9746 -1233.39 ENERGY: 320100 6408.5613 12151.8901 4993.6225 256.8531 -113406.1210 1210.6979 1.7224 0.0000 35150.9648 -53231.8089 307.9709 -88382.7737 -53048.0899 308.6872 -12365.0134 40.6350 454519.6291 -5.1759 -5.2537 SMD 320200 -12.0874 -14.4119 3.72096 0 0 -536.712 PRESSURE: 320200 -11819.3 -418.858 -276.381 -418.858 -11014 -213.807 -276.087 -227.438 -12689.9 GPRESSURE: 320200 581.783 -291.016 -298.448 -180.179 944.963 -407.673 -108.858 -312.776 -577.087 PRESSAVG: 320200 562.916 -75.3827 -167.906 -75.3827 560.422 -78.4368 -166.578 -86.8786 -1095.52 GPRESSAVG: 320200 569.24 -83.9719 -166.249 -63.7813 568.183 -93.1614 -160.784 -69.0122 -1105.34 ENERGY: 320200 6257.7727 12311.3921 5031.3885 265.4303 -113373.7068 1065.9417 2.6264 0.0000 35217.9440 -53221.2110 308.5577 -88439.1550 -53031.4505 308.2555 -11841.0792 316.5530 453889.9623 9.2736 10.6962 LDB: ============= START OF LOAD BALANCING ============== 7311.71 LDB: ============== END OF LOAD BALANCING =============== 7311.71 SMD 320300 -11.7572 -14.3135 3.83214 0 0 -575.682 PRESSURE: 320300 -12028.9 -476.925 258.134 -476.925 -11618.8 304.748 259.185 298.461 -12911.4 GPRESSURE: 320300 397.965 -298.338 304.241 -337.823 549.559 244.892 238.264 347.709 -883.932 PRESSAVG: 320300 592.974 -175.186 -102.796 -175.186 579.106 -158.614 -100.621 -166.505 -1133.51 GPRESSAVG: 320300 592.845 -164.794 -99.9198 -170.836 574.319 -154.513 -99.6151 -172.771 -1136.62 ENERGY: 320300 6428.0580 12211.8608 5019.5533 240.2730 -113566.8271 1185.0236 0.9607 0.0000 35309.7442 -53171.3536 309.3620 -88481.0978 -52990.7973 309.6090 -12186.4062 21.1969 454019.7630 12.8557 10.1822 LDB: ============= START OF LOAD BALANCING ============== 7313.99 LDB: TIME 7313.99 LOAD: AVG 1.55115 MAX 1.61486 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27323 LDB: TIME 7313.99 LOAD: AVG 1.55115 MAX 1.61486 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27323 LDB: ============== END OF LOAD BALANCING =============== 7313.99 SMD 320400 -11.5713 -14.0433 3.48194 0 0 -454.372 PRESSURE: 320400 -11556 -180.605 -270.917 -180.605 -11146 -45.7728 -264.17 -57.597 -12807.5 GPRESSURE: 320400 871.697 -335.099 -29.523 -245.504 1075.64 -161.931 -255.554 -85.5959 -765.589 PRESSAVG: 320400 509.906 -151.972 4.26452 -151.972 662.695 -93.8964 6.16031 -104.909 -1078.92 GPRESSAVG: 320400 506.619 -155.23 4.96591 -163.242 676.234 -101.96 4.62875 -111.5 -1069.78 ENERGY: 320400 6342.3848 12264.8837 5005.5335 242.3081 -113531.5758 1159.5459 1.4494 0.0000 35255.6994 -53259.7710 308.8885 -88515.4704 -53072.5639 309.9657 -11836.5287 393.9156 454831.2040 31.2268 37.6897 SMD 320500 -11.1373 -13.9205 3.75943 0 0 -551.119 PRESSURE: 320500 -11983.1 101.156 -69.2459 101.156 -11877.4 -189.021 -62.41 -201.851 -13441.9 GPRESSURE: 320500 450.34 79.7181 -164.135 261.567 348.958 52.7465 -83.615 -149.268 -1358.97 PRESSAVG: 320500 445.054 -127.331 -30.9488 -127.331 620.037 -98.7976 -24.7957 -111.13 -1168.29 GPRESSAVG: 320500 448.643 -133.338 -26.9074 -118.536 618.808 -88.0807 -22.9783 -105.558 -1173.03 ENERGY: 320500 6407.3617 12263.6185 5014.0983 233.1745 -113494.9997 1162.6440 2.3540 0.0000 35153.5178 -53258.2309 307.9933 -88411.7487 -53071.0690 308.9628 -12434.1112 -186.5568 454441.5472 -34.3999 -35.1943 SMD 320600 -11.3814 -14.305 3.6701 0 0 -520.434 PRESSURE: 320600 -11841.3 -224.45 62.9993 -224.45 -12043.3 -37.1966 71.676 -46.9086 -13430.2 GPRESSURE: 320600 789.161 -216.596 100.46 -159.213 628.244 94.3169 -102.942 45.4326 -1044.66 PRESSAVG: 320600 634.568 -99.921 6.03105 -99.921 628.596 -52.8013 15.6556 -63.2289 -1161.56 GPRESSAVG: 320600 630.455 -99.1075 4.82438 -99.6039 624.653 -54.7976 14.3797 -68.8106 -1161.16 ENERGY: 320600 6427.5901 12197.2813 4988.3091 214.5290 -113291.1406 954.6388 1.8336 0.0000 35257.9043 -53249.0543 308.9078 -88506.9586 -53064.9348 308.6757 -12438.2733 124.2493 455012.0468 33.8672 31.3154 SMD 320700 -11.7743 -14.2911 3.62367 0 0 -504.651 PRESSURE: 320700 -12060.4 -385.278 -102.751 -385.278 -12003.9 44.0985 -96.717 31.6224 -13914 GPRESSURE: 320700 55.2199 -359.694 -113.862 -218.226 561.766 86.4584 -66.7433 232.144 -1602.76 PRESSAVG: 320700 563.137 -97.1701 71.1211 -97.1701 615.831 -60.0003 75.9624 -71.2962 -1189.14 GPRESSAVG: 320700 559.105 -105.54 66.4893 -98.2291 604.117 -65.2912 66.3235 -67.3234 -1189.17 ENERGY: 320700 6317.6620 12317.9757 5039.0784 266.7163 -113086.4210 741.3805 1.9746 0.0000 35157.4244 -53244.2090 308.0275 -88401.6334 -53054.1838 308.6098 -12659.4785 -328.5918 455608.5323 -3.3905 -8.6503 SMD 320800 -11.8759 -14.0709 4.02275 0 0 -643.636 PRESSURE: 320800 -11073.8 -529.117 -65.1855 -529.117 -11492.3 -154.114 -49.144 -162.645 -13155.2 GPRESSURE: 320800 961.216 -305.205 -56.7749 -218.508 1082.11 -65.0419 45.645 -173.71 -968.152 PRESSAVG: 320800 508.061 -240.611 117.766 -240.611 694.956 -38.0613 127.954 -52.3277 -1322.75 GPRESSAVG: 320800 507.67 -225.906 122.251 -236.972 698.676 -33.7436 134.115 -52.0824 -1321.33 ENERGY: 320800 6379.5679 12170.7556 4967.5571 249.5626 -113485.3095 1306.4498 2.9496 0.0000 35169.0330 -53239.4339 308.1292 -88408.4669 -53055.4361 308.4515 -11907.1132 358.3910 454233.5063 -39.9099 -38.3269 SMD 320900 -11.863 -14.2765 3.90291 0 0 -602.351 PRESSURE: 320900 -11460.9 -561.391 314.068 -561.391 -11353.3 3.76599 326.339 2.59918 -13718.9 GPRESSURE: 320900 513.889 -459.591 245.374 -206.201 570.998 -98.8331 291.099 -177.148 -1339.91 PRESSAVG: 320900 667.511 -232.031 58.1127 -232.031 691.047 -84.8841 72.9351 -89.4607 -1290.83 GPRESSAVG: 320900 666.642 -221.112 59.5128 -242.925 688.581 -81.0875 77.4675 -93.8372 -1287.77 ENERGY: 320900 6429.1283 12268.7697 5034.4541 246.1051 -113476.4469 1079.0671 1.8207 0.0000 35208.3161 -53208.7858 308.4734 -88417.1019 -53032.1515 308.9243 -12177.7093 -85.0070 454544.5786 22.5766 22.4854 SMD 321000 -11.8726 -14.54 3.68717 0 0 -527.752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 321000 -11233.7 -217.925 -41.6877 -217.925 -11006.1 74.1329 -24.0907 75.2687 -13073 GPRESSURE: 321000 885.73 13.56 70.6284 -53.5439 729.252 33.5092 -131.295 -52.7438 -865.32 PRESSAVG: 321000 548.477 -155.512 29.0707 -155.512 642.97 -57.4769 45.5515 -55.8081 -1184.24 GPRESSAVG: 321000 565.97 -169.297 20.0442 -150.822 645.462 -57.7591 46.4193 -49.3011 -1186.19 TIMING: 321000 CPU: 7321.3, 0.0228145/step Wall: 7321.3, 0.0228145/step, 35.9899 hours remaining, 175.964844 MB of memory 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 6456.4944 12188.9323 4986.3728 242.9369 -113210.6923 1083.2926 2.9646 0.0000 35017.6401 -53232.0586 306.8028 -88249.6987 -53054.8910 308.6261 -11770.9540 249.8873 454041.2611 2.4014 8.4147 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 -11.7395 -14.5992 3.79952 0 0 -567.131 PRESSURE: 321100 -11834.5 -94.0331 549.311 -94.0331 -11247.3 -17.0343 558.595 -22.9453 -13217.7 GPRESSURE: 321100 347.686 46.5323 396.74 96.5009 632.725 -120.426 227.403 31.4994 -1271.81 PRESSAVG: 321100 626.779 -252.971 128.896 -252.971 696.718 -65.5932 140.946 -68.2791 -1198.69 GPRESSAVG: 321100 623.125 -248.349 129.967 -255.025 695.876 -71.6773 124.716 -62.6182 -1197.89 ENERGY: 321100 6425.4072 12164.5540 5056.9294 246.0604 -113288.0577 1078.7117 1.9125 0.0000 35157.6650 -53156.8176 308.0296 -88314.4825 -52980.1025 308.0511 -12099.8324 -97.1344 455073.5237 41.6038 40.3699 SMD 321200 -11.4433 -14.3318 3.96645 0 0 -625.468 PRESSURE: 321200 -11882.8 -247.668 197.922 -247.668 -11304.4 -45.3288 203.567 -47.212 -13616.4 GPRESSURE: 321200 410.647 -196.174 58.0121 -229.562 843.588 -20.3848 136.316 -152.358 -1403.54 PRESSAVG: 321200 544.574 -161.311 65.2617 -161.311 744.72 -78.4504 73.8381 -84.7248 -1315.53 GPRESSAVG: 321200 531.024 -176.066 60.7181 -157.755 746.519 -74.5786 87.5637 -88.0595 -1313.9 ENERGY: 321200 6358.0424 12185.0049 4967.5853 248.9319 -113255.6034 1056.3540 1.5962 0.0000 35252.9072 -53185.1816 308.8640 -88438.0888 -52991.3228 309.4848 -12267.8345 -49.7695 455031.8794 -8.7454 -12.1193 SMD 321300 -11.3714 -14.1707 3.73129 0 0 -544.123 PRESSURE: 321300 -12044.4 -147.107 469.135 -147.107 -11508.7 -105.412 476.814 -114.1 -13248 GPRESSURE: 321300 117.956 -217.801 335.161 -197.865 806.024 -57.9128 325.884 83.7349 -1042.72 PRESSAVG: 321300 464.442 -138.425 81.9663 -138.425 775.776 21.2203 83.8859 15.8204 -1260.7 GPRESSAVG: 321300 469.263 -132.666 81.7878 -142.888 773.846 24.7837 91.8884 17.0154 -1260.44 ENERGY: 321300 6289.5088 12253.6817 5011.4139 230.0172 -113275.6234 1040.9926 2.0839 0.0000 35167.4298 -53280.4955 308.1151 -88447.9253 -53091.9823 309.2621 -12267.0286 -39.5812 456150.9546 -6.8280 -5.7759 SMD 321400 -11.5219 -14.0679 3.86872 0 0 -592.211 PRESSURE: 321400 -11566.5 -304.881 271.442 -304.881 -11519.2 -133.169 284.321 -144.546 -13978.6 GPRESSURE: 321400 651.291 -386.906 25.8599 -314.438 659.342 16.2195 1.96645 -91.4662 -1737.82 PRESSAVG: 321400 582.198 -73.244 12.0553 -73.244 728.885 58.241 23.8475 50.0752 -1315.71 GPRESSAVG: 321400 583.407 -85.519 21.2795 -74.2199 734.104 53.8852 9.99393 45.7831 -1315.41 ENERGY: 321400 6313.3416 12178.4809 5025.7760 236.5179 -113518.0033 1206.0290 2.0581 0.0000 35217.5277 -53338.2722 308.5541 -88555.7999 -53147.4397 308.6351 -12354.7694 -142.3948 455804.0895 -1.5416 0.7000 SMD 321500 -12.0416 -14.0243 3.87417 0 0 -594.451 PRESSURE: 321500 -12372.7 89.7991 236.335 89.7991 -11844.6 -114.094 250.247 -120.979 -13926.6 GPRESSURE: 321500 255.047 137.073 230.55 -14.9821 413.258 72.2319 297.686 -188.406 -1578.61 PRESSAVG: 321500 642.278 -245.575 28.1118 -245.575 612.465 -50.6178 42.308 -58.6288 -1321.22 GPRESSAVG: 321500 647.042 -235.254 23.1612 -244.786 606.321 -52.227 41.0339 -49.5658 -1322.88 ENERGY: 321500 6436.9804 12114.3738 5028.9946 267.2549 -113437.5164 1063.5466 2.2128 0.0000 35138.7449 -53385.4084 307.8638 -88524.1532 -53198.0600 307.7637 -12714.6330 -303.4344 455570.7689 -22.1594 -23.1734 SMD 321600 -11.8511 -14.2731 4.05991 0 0 -659.323 PRESSURE: 321600 -11676.9 -331.214 197.01 -331.214 -10957.5 152.31 215.712 149.431 -13441.2 GPRESSURE: 321600 367.247 -240.154 261.9 -420.573 737.331 93.2154 268.173 -77.8507 -1442.4 PRESSAVG: 321600 542.813 -175.818 7.51632 -175.818 778.382 -48.4591 25.0286 -55.2567 -1244.15 GPRESSAVG: 321600 535.952 -174.744 4.79387 -178.109 775.062 -47.8751 30.7112 -73.9316 -1238.26 ENERGY: 321600 6445.5008 12196.6452 5043.7724 236.1697 -113207.7997 1003.0326 3.1213 0.0000 34896.8870 -53382.6708 305.7448 -88279.5578 -53199.1879 307.9854 -12025.2165 -112.6061 455580.9641 25.6812 24.2524 SMD 321700 -11.914 -14.2054 3.84212 0 0 -584.013 PRESSURE: 321700 -11711.6 -490.147 -303.429 -490.147 -11344.6 -12.5901 -285.188 -13.9443 -13540 GPRESSURE: 321700 264.532 -513.507 -179.565 -346.451 452.516 -12.5303 -155.08 -175.41 -1631.65 PRESSAVG: 321700 488.702 -220.792 68.0296 -220.792 742.022 -43.1613 86.2487 -45.494 -1303.88 GPRESSAVG: 321700 492.735 -224.233 78.983 -209.957 743.976 -39.732 76.357 -40.5136 -1309.58 ENERGY: 321700 6328.6982 12178.2823 5018.1464 231.7462 -113383.9103 1051.8284 3.3390 0.0000 35100.1241 -53471.7458 307.5255 -88571.8699 -53284.1543 307.8098 -12198.7343 -304.8675 455001.0224 -24.3855 -24.2892 SMD 321800 -11.8622 -14.0545 3.78418 0 0 -564.231 PRESSURE: 321800 -11472.7 -227.33 -14.2563 -227.33 -11403.1 -78.4361 0.659425 -83.9743 -13245.8 GPRESSURE: 321800 924.985 -347.562 124.857 -399.187 832.616 -73.5884 124.932 34.5301 -1104.85 PRESSAVG: 321800 553.094 -267.295 -26.6064 -267.295 728.918 47.3165 -11.8351 42.5287 -1181.36 GPRESSAVG: 321800 553.604 -265.251 -21.538 -273.908 737.81 49.7509 -0.000434782 47.8207 -1184.61 ENERGY: 321800 6372.6768 12170.9572 4992.8158 244.6710 -113561.5453 1169.2481 2.7123 0.0000 35178.2609 -53430.2032 308.2100 -88608.4642 -53257.4445 307.8919 -12040.5426 217.5826 454513.8072 33.5521 35.6019 SMD 321900 -11.8422 -14.4288 3.84643 0 0 -586.204 PRESSURE: 321900 -11650.8 57.5542 98.0561 57.5542 -11420.6 232.298 120.596 219.711 -13960.1 GPRESSURE: 321900 666.304 47.1357 98.7663 29.9758 808.827 237.23 119.683 265.931 -1637.91 PRESSAVG: 321900 480.811 -119.648 44.1521 -119.648 626.719 108.118 63.3751 97.034 -1182.74 GPRESSAVG: 321900 490.092 -127.856 29.6114 -115.798 631.551 100.987 72.3297 97.3935 -1184.48 ENERGY: 321900 6311.5731 12155.8888 4951.8550 243.1442 -113146.7998 1125.7143 4.0164 0.0000 34950.4316 -53404.1765 306.2139 -88354.6080 -53218.2134 307.9415 -12343.8252 -54.2587 454444.1956 -25.0694 -20.9470 SMD 322000 -11.7724 -14.0903 4.02209 0 0 -647.575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 322000 -11143.4 -232.749 93.6526 -232.749 -11996.2 -101.292 112.559 -121.635 -12770.8 GPRESSURE: 322000 1232.37 58.4106 157.776 12.2214 663.912 30.3678 141.038 -163.956 -618.177 PRESSAVG: 322000 504.776 -106.366 0.188896 -106.366 656.15 131.136 21.1248 115.5 -1218.65 GPRESSAVG: 322000 498.961 -92.7943 2.67136 -107.476 646.11 116.231 8.92086 118.424 -1208.53 TIMING: 322000 CPU: 7344.11, 0.0228071/step Wall: 7344.11, 0.0228071/step, 35.9718 hours remaining, 175.964844 MB of memory 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 6315.0850 12143.8329 4950.5040 255.6400 -113484.0768 1223.4322 5.4133 0.0000 35149.1073 -53441.0621 307.9546 -88590.1694 -53255.5915 307.7925 -11970.1050 426.0345 454056.4949 -19.2406 -21.1529 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 -11.3908 -13.7442 4.0171 0 0 -646.189 PRESSURE: 322100 -11589.7 -294.68 -283.618 -294.68 -12113.3 -25.732 -267.8 -32.2457 -13408 GPRESSURE: 322100 704.214 -203.143 -315.933 -85.7486 284.449 -93.3208 -9.70797 -137.195 -1210.9 PRESSAVG: 322100 624.961 -137.973 57.8782 -137.973 602.786 30.0866 71.8217 19.4808 -1131.38 GPRESSAVG: 322100 618.597 -141.174 58.9501 -133.693 605.126 44.0332 67.2393 18.5446 -1129.72 ENERGY: 322100 6389.1800 12163.4192 4954.0097 244.5436 -113232.5596 924.0137 3.9705 0.0000 35084.8917 -53468.5311 307.3920 -88553.4228 -53282.4738 307.9000 -12370.3253 -74.0802 454288.2969 32.1235 31.3350 SMD 322200 -11.0434 -13.8625 3.82745 0 0 -580.652 PRESSURE: 322200 -11675 -305.77 -0.661651 -305.77 -11650.1 106.501 12.9105 104.935 -13159.2 GPRESSURE: 322200 561.308 -142.888 8.28227 -85.1739 643.47 -31.5888 168.996 157.885 -1135.5 PRESSAVG: 322200 726.855 -130.807 51.0206 -130.807 659.29 -35.3129 64.4583 -38.4812 -1247.04 GPRESSAVG: 322200 729.502 -132.756 54.9188 -133.239 663.954 -32.4832 73.7445 -35.8744 -1255.99 ENERGY: 322200 6336.9174 12047.6584 4979.1782 255.1204 -113133.6226 953.8166 3.6292 0.0000 34941.8474 -53615.4550 306.1387 -88557.3023 -53427.8995 306.7937 -12161.4077 23.0939 453587.8061 46.3676 45.8206 SMD 322300 -10.8133 -13.3885 3.50318 0 0 -468.352 PRESSURE: 322300 -11525.9 -182.728 405.866 -182.728 -11806.3 -237.861 416.72 -248.985 -13583.9 GPRESSURE: 322300 659.062 -282.294 296.936 -290.52 477.557 -143.49 335.984 -56.8007 -1290.78 PRESSAVG: 322300 571.282 -101.471 97.2 -101.471 662.344 16.8834 112.002 11.8911 -1303.53 GPRESSAVG: 322300 573.343 -111.003 88.5218 -100.107 664.524 17.6222 110.987 -0.423558 -1303.64 ENERGY: 322300 6379.3440 12123.4773 5033.8063 231.6348 -113467.2843 1081.7604 4.6974 0.0000 35050.3263 -53562.2379 307.0892 -88612.5642 -53376.1614 306.9361 -12305.3677 -51.3858 454230.3751 -23.3015 -21.9244 SMD 322400 -10.6245 -13.149 3.51089 0 0 -471.375 PRESSURE: 322400 -12065 -98.4381 -108.824 -98.4381 -11648.1 -156.943 -97.492 -163.638 -13397.4 GPRESSURE: 322400 425.39 -273.66 149.644 -183.256 735.411 -59.717 100.431 30.3785 -997.916 PRESSAVG: 322400 588.406 -230.957 95.6064 -230.957 695.368 35.6185 106.102 25.3162 -1265.4 GPRESSAVG: 322400 589.557 -227.835 97.3108 -240.25 693.146 35.9871 109.757 24.4506 -1264.27 ENERGY: 322400 6381.0186 12088.7941 5010.6502 250.0647 -113402.4955 1108.0756 4.0144 0.0000 35002.0686 -53557.8094 306.6664 -88559.8780 -53378.4425 308.1081 -12370.1639 54.2951 452909.5377 6.1256 6.1442 SMD 322500 -10.9714 -13.0581 3.53924 0 0 -481.573 PRESSURE: 322500 -12105.8 16.3968 353.377 16.3968 -11595.4 -269.871 363.31 -270.894 -13952.9 GPRESSURE: 322500 267.42 11.6626 327.687 -180.713 675.674 -229.496 340.317 -48.2107 -1372.81 PRESSAVG: 322500 582.447 -96.5696 34.4529 -96.5696 707.51 21.3157 46.0069 19.1017 -1190.27 GPRESSAVG: 322500 585.213 -91.2873 29.9861 -93.6642 707.266 14.3414 41.3885 26.6722 -1191.32 ENERGY: 322500 6448.4284 12119.4521 4947.5240 228.7304 -113306.9742 969.3383 4.6330 0.0000 35056.2776 -53532.5904 307.1413 -88588.8680 -53349.4828 308.5791 -12551.3638 -143.2394 452494.4284 33.2283 33.7187 SMD 322600 -11.4837 -13.2233 3.61629 0 0 -508.685 PRESSURE: 322600 -11968.2 -102.163 267.967 -102.163 -12019.4 12.6617 278.825 2.72889 -13570.3 GPRESSURE: 322600 399.127 -227.796 330.186 29.4158 530.024 25.8919 200.475 -40.9893 -1416.26 PRESSAVG: 322600 655.693 -126.574 79.11 -126.574 585.535 -41.8355 88.0867 -46.8807 -1151.83 GPRESSAVG: 322600 662.466 -120.01 78.5303 -130.916 577.122 -42.8244 85.1267 -40.1322 -1145.64 ENERGY: 322600 6289.8896 12124.5442 4969.6510 246.7151 -113221.0039 796.5427 4.0499 0.0000 35342.5357 -53447.0758 309.6493 -88789.6115 -53255.7030 307.9815 -12519.2645 -162.3688 453853.4690 29.7995 31.3147 SMD 322700 -11.1088 -14.0353 3.68893 0 0 -534.269 PRESSURE: 322700 -12001.4 64.0075 120.533 64.0075 -11719.5 -214.02 132.193 -226.518 -13157.2 GPRESSURE: 322700 477.913 -119.287 158.774 -100.078 609.586 -159.767 99.0781 -176.702 -1063.56 PRESSAVG: 322700 599.091 -85.6792 39.6298 -85.6792 596.898 21.7461 50.5803 11.4546 -1228.73 GPRESSAVG: 322700 591.767 -91.5087 51.7491 -84.085 605.623 24.2413 49.4893 13.7746 -1236.77 ENERGY: 322700 6423.1352 12164.2251 5082.1025 243.8975 -113399.3659 1132.7302 4.9441 0.0000 34927.9174 -53420.4138 306.0167 -88348.3312 -53242.6025 307.6069 -12292.6864 7.9788 454134.6359 -10.9143 -13.1255 SMD 322800 -11.0851 -14.0099 3.87519 0 0 -599.323 PRESSURE: 322800 -11727.4 121.909 -23.6191 121.909 -11364.2 48.0487 -20.3507 34.5023 -12878.9 GPRESSURE: 322800 835.355 14.1038 9.00598 -18.2366 894.298 122.445 -46.6399 -15.6905 -918.439 PRESSAVG: 322800 637.303 -139.667 11.2525 -139.667 547.524 -53.3078 19.5417 -62.8349 -1165.03 GPRESSAVG: 322800 634.796 -147.245 10.8794 -133.321 545.176 -46.4425 23.5865 -68.9112 -1157.68 ENERGY: 322800 6426.9688 12247.0613 5005.1562 232.4333 -113532.6192 1217.0071 5.2560 0.0000 35037.9925 -53360.7440 306.9811 -88398.7365 -53176.3961 307.7716 -11990.1627 270.4047 453842.9018 6.5985 7.4311 SMD 322900 -11.2445 -13.7292 4.1326 0 0 -689.091 PRESSURE: 322900 -11339.4 -191.334 27.7987 -191.334 -11710.8 -294.052 40.943 -295.661 -13345.8 GPRESSURE: 322900 949.163 -460.623 -10.3514 -222.924 581.993 -199.371 45.9587 -69.0126 -976.005 PRESSAVG: 322900 612.349 -157.755 -75.9559 -157.755 515.704 2.10008 -67.3802 -3.69961 -1142.54 GPRESSAVG: 322900 620.985 -154.672 -85.631 -161.634 514.442 -0.556239 -64.0369 -1.8518 -1142.63 ENERGY: 322900 6458.7835 12043.8797 5007.1850 250.3647 -113441.5622 1106.4497 4.0688 0.0000 35239.5584 -53331.2725 308.7471 -88570.8309 -53147.0247 307.5033 -12132.0123 185.0502 453925.9575 -4.8294 -2.3997 SMD 323000 -11.3958 -14.1215 4.03894 0 0 -656.903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 323000 -11954.7 -291.14 -84.2327 -291.14 -12206.9 6.42163 -69.749 0.972268 -13547.7 GPRESSURE: 323000 428.197 -364.76 -14.2833 -270.125 255.94 70.5024 -48.5108 -54.8874 -1512.04 PRESSAVG: 323000 718.887 -192.211 20.2028 -192.211 536.96 -114.004 32.7276 -118.803 -1179.94 GPRESSAVG: 323000 713.974 -189.429 30.7034 -184.31 540.044 -113.075 28.9767 -114.527 -1183.12 TIMING: 323000 CPU: 7366.99, 0.0228855/step Wall: 7366.99, 0.0228855/step, 36.0891 hours remaining, 175.964844 MB of memory 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 6398.5829 12274.3809 5020.7307 241.0471 -113395.6219 1044.9419 2.5491 0.0000 35107.5362 -53305.8530 307.5904 -88413.3892 -53124.0679 308.2514 -12569.7564 -275.9671 454160.1579 25.3014 23.6324 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 -11.3975 -13.8126 3.80928 0 0 -577.467 PRESSURE: 323100 -11049.5 34.9475 146.346 34.9475 -11431.3 210.754 155.637 195.584 -13459.8 GPRESSURE: 323100 1282.2 -134.779 130.916 -92.693 1182.22 284.111 21.4401 -66.3638 -1078.78 PRESSAVG: 323100 789.834 -131.498 11.5059 -131.498 560.716 -26.4118 20.2893 -35.734 -1308.73 GPRESSAVG: 323100 787.263 -133.573 1.99299 -143.347 562.143 -35.2368 17.5089 -43.6745 -1314.92 ENERGY: 323100 6355.9960 12210.5314 4961.4485 253.1433 -113246.6888 1111.0534 3.1219 0.0000 34990.6523 -53360.7421 306.5663 -88351.3944 -53173.4856 308.0168 -11980.2355 461.8803 453855.0052 13.9391 11.4939 SMD 323200 -11.1818 -13.741 3.81429 0 0 -579.557 PRESSURE: 323200 -11329.5 -228.036 -133.782 -228.036 -12053.9 -9.17414 -122.154 -19.5009 -13841.3 GPRESSURE: 323200 822.826 -334.113 -34.3978 -231.958 425.455 -20.9276 -116.736 78.0993 -1604.49 PRESSAVG: 323200 723.56 -185.177 45.205 -185.177 632.201 -90.2944 55.5235 -102.944 -1285.12 GPRESSAVG: 323200 715.903 -182.647 53.7285 -178.116 625.62 -83.5889 51.9087 -106.041 -1281.43 ENERGY: 323200 6372.9901 12242.1819 4943.7583 233.3182 -113102.9796 956.2170 1.9228 0.0000 35042.3198 -53310.2716 307.0190 -88352.5913 -53122.2105 306.9849 -12408.2354 -118.7375 455076.1115 23.5461 20.0316 SMD 323300 -11.0147 -13.643 3.91092 0 0 -613.471 PRESSURE: 323300 -11017.1 -356.775 -192.606 -356.775 -11568.9 233.878 -184.535 226.311 -12865.1 GPRESSURE: 323300 905.329 -188.651 -281.265 -106.886 781.331 43.8002 -504.407 174.935 -817.352 PRESSAVG: 323300 754.639 -107.297 -4.9935 -107.297 472.62 -96.5095 4.36809 -105.764 -1298.24 GPRESSAVG: 323300 753.1 -100.337 -6.2799 -99.9135 473.746 -103.151 3.84281 -94.2379 -1297.82 ENERGY: 323300 6243.7086 12219.9214 4989.8526 246.0326 -113301.0676 1202.8139 2.3447 0.0000 35044.7856 -53351.6081 307.0406 -88396.3937 -53164.2915 307.6014 -11817.0275 289.7693 455045.0836 -23.6621 -23.6569 SMD 323400 -11.2542 -13.2786 4.13419 0 0 -691.382 PRESSURE: 323400 -10820.3 -491.463 302.931 -491.463 -11466.1 235.892 306.223 218.956 -12918.1 GPRESSURE: 323400 1085.49 5.60389 123.643 -202.46 639.722 -141.702 63.2412 -140.736 -797.285 PRESSAVG: 323400 679.682 -163.541 -35.568 -163.541 513.844 16.6068 -29.0474 4.86632 -1154.46 GPRESSAVG: 323400 677.36 -172.016 -44.7623 -175.063 511.034 18.4382 -22.0219 2.07646 -1153.6 ENERGY: 323400 6358.5704 12214.1509 4964.3685 233.9675 -113221.6419 1101.0379 2.3664 0.0000 34899.6684 -53447.5118 305.7692 -88347.1802 -53255.5896 307.2464 -11734.8224 309.3092 455017.6411 13.0217 11.5979 SMD 323500 -11.2099 -13.4933 4.06461 0 0 -667.556 PRESSURE: 323500 -11534.3 -605.413 -229.525 -605.413 -11546.5 249.272 -219.411 234.295 -12888 GPRESSURE: 323500 410.66 -157.103 -98.0176 -177.472 465.244 79.9018 -186.95 112.093 -1163 PRESSAVG: 323500 611.781 -44.476 35.8778 -44.476 603.88 -51.3245 41.9566 -67.0528 -1089.2 GPRESSAVG: 323500 613.1 -41.3185 43.5669 -42.4575 613.007 -50.4015 39.9715 -68.4715 -1086.7 ENERGY: 323500 6386.9926 12092.2125 5056.6467 249.1257 -113107.0327 936.4172 2.0269 0.0000 34925.7416 -53457.8695 305.9976 -88383.6111 -53268.8236 307.2047 -11989.5982 -95.6976 455506.2406 42.1528 46.4678 SMD 323600 -11.0404 -14.3265 3.90216 0 0 -611.472 PRESSURE: 323600 -10997 -471.11 -158.609 -471.11 -10890.7 31.9221 -148.954 23.2632 -12906.9 GPRESSURE: 323600 844.961 -134.654 21.4186 -176.812 1405.85 -111.452 10.4302 -163.113 -1057.29 PRESSAVG: 323600 485.861 -12.4154 -25.364 -12.4154 766.478 -61.9319 -14.271 -74.5493 -1214.87 GPRESSAVG: 323600 494.592 -17.791 -28.6917 -4.54813 769.856 -57.1058 -13.4562 -76.6615 -1215.89 ENERGY: 323600 6342.4739 12046.3907 5010.0751 243.8567 -113206.8329 1074.8213 1.8748 0.0000 35050.7034 -53436.6369 307.0925 -88487.3403 -53243.7867 306.4982 -11598.2037 397.8408 455427.5235 12.4908 16.1842 SMD 323700 -10.849 -14.0554 3.94937 0 0 -628.219 PRESSURE: 323700 -11649.8 -412.759 -104.684 -412.759 -11558.7 -117.174 -90.7593 -123.187 -13182.6 GPRESSURE: 323700 353.564 -133.259 13.6349 -215.598 668.739 10.9629 51.822 -61.7442 -994.914 PRESSAVG: 323700 569.684 -105.507 -21.0045 -105.507 669.225 40.331 -10.5698 30.7622 -1170.37 GPRESSAVG: 323700 575.422 -100.125 -18.9266 -110.789 661.085 39.539 -11.1035 39.4562 -1169.8 ENERGY: 323700 6366.6734 12203.7350 5021.0263 233.8010 -113173.8354 1012.3177 2.1610 0.0000 34872.6565 -53461.4647 305.5325 -88334.1211 -53281.1318 307.4350 -12130.3778 9.1297 455122.2138 22.8468 22.2363 SMD 323800 -10.9003 -13.4907 3.68555 0 0 -536.916 PRESSURE: 323800 -11693.1 -382.372 -168.693 -382.372 -11914.3 317.848 -157.63 307.211 -13973.2 GPRESSURE: 323800 492.627 -413.223 -187.552 -240.956 515.821 162.42 -72.031 220.575 -1506.32 PRESSAVG: 323800 589.403 -78.8854 -74.8164 -78.8854 684.733 28.3923 -61.7592 22.189 -1259.96 GPRESSAVG: 323800 576.556 -84.5075 -69.2949 -85.9568 694.62 29.7611 -64.056 12.0229 -1259.24 ENERGY: 323800 6321.7584 12196.7557 4964.8299 259.3153 -113230.5093 959.9938 2.5637 0.0000 35042.6389 -53482.6536 307.0218 -88525.2925 -53300.9283 306.9683 -12526.8554 -165.9557 455393.4566 4.7251 3.9776 SMD 323900 -11.2648 -13.6788 3.92387 0 0 -620.055 PRESSURE: 323900 -11004.9 -287.606 -206.947 -287.606 -10868.7 -349.709 -201.427 -353.181 -13213.9 GPRESSURE: 323900 1028.16 -223.315 -192.593 -420.311 1400.22 -256.247 -96.5047 -208.378 -874.103 PRESSAVG: 323900 572.402 -129.914 -21.5292 -129.914 602.791 93.7759 -12.6977 88.7206 -1235.83 GPRESSAVG: 323900 581.787 -124.508 -22.6571 -125.846 593.17 92.0027 -15.0944 92.4715 -1236.25 ENERGY: 323900 6311.5147 12325.4225 4967.0957 234.4792 -113452.9369 1273.6421 1.3071 0.0000 34928.4324 -53411.0432 306.0212 -88339.4756 -53220.9140 307.6577 -11695.8427 518.0925 454022.4507 -20.2120 -20.4301 SMD 324000 -10.9576 -13.7858 3.82682 0 0 -586.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 324000 -11811.8 78.7655 -157.185 78.7655 -11901.2 -15.2823 -153.274 -21.1406 -14486 GPRESSURE: 324000 302.374 -64.6603 -225.89 -195.471 484.272 -7.83162 -384.985 32.9833 -2059.47 PRESSAVG: 324000 655.478 -108.375 -29.3197 -108.375 645.878 -18.9547 -26.0389 -23.0983 -1236.25 GPRESSAVG: 324000 656.257 -117.44 -29.5437 -103.469 635.581 -17.7306 -24.6581 -28.0505 -1234.1 TIMING: 324000 CPU: 7389.88, 0.0228888/step Wall: 7389.88, 0.0228888/step, 36.088 hours remaining, 175.964844 MB of memory 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 6362.0643 12228.8832 5003.1178 241.1685 -113303.3475 1036.6281 0.5381 0.0000 34971.3532 -53459.5942 306.3972 -88430.9474 -53276.3084 307.6055 -12732.9626 -424.2752 454481.2157 21.7022 19.2462 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 -10.9453 -13.739 4.07806 0 0 -674.313 PRESSURE: 324100 -11277.8 -96.3235 -15.4146 -96.3235 -11235.4 -152.483 -14.5926 -165.445 -13614.5 GPRESSURE: 324100 918.676 -302.56 -86.9435 -206.017 1126.97 -212.059 -138.127 -242.283 -1003.07 PRESSAVG: 324100 706.632 -129.768 -85.1026 -129.768 625.322 -40.1486 -83.2824 -46.9415 -1306.09 GPRESSAVG: 324100 698.792 -119.783 -77.5906 -140.516 629.16 -47.1198 -95.1531 -37.587 -1295.43 ENERGY: 324100 6343.7283 12156.0602 5003.9578 243.8792 -113577.4461 1133.8980 1.9176 0.0000 35259.9847 -53434.0202 308.9261 -88694.0050 -53256.1094 308.2066 -12042.5522 347.5233 452412.2841 8.6222 10.8406 SMD 324200 -11.5435 -13.5997 4.25047 0 0 -734.555 PRESSURE: 324200 -10673.9 19.6376 -99.0762 19.6376 -12107.6 -125.322 -94.7127 -127.648 -13779.7 GPRESSURE: 324200 1186.87 -64.7765 -104.827 -109.363 272.145 -40.6684 57.8409 14.7691 -1537.25 PRESSAVG: 324200 831.617 -62.9959 -40.6942 -62.9959 581.908 28.8983 -40.1435 20.7189 -1398.58 GPRESSAVG: 324200 833.484 -57.2607 -36.5466 -62.0368 590.699 40.7383 -25.6531 14.8855 -1413.33 ENERGY: 324200 6326.9615 12196.5828 4994.9889 233.5934 -113587.4427 1155.7447 1.2966 0.0000 35315.2397 -53363.0350 309.4102 -88678.2747 -53179.9514 309.0358 -12187.0623 -26.0801 453528.3445 4.9833 3.6166 LDB: ============= START OF LOAD BALANCING ============== 7403.12 LDB: ============== END OF LOAD BALANCING =============== 7403.12 SMD 324300 -11.8258 -13.6074 4.01785 0 0 -654.093 PRESSURE: 324300 -11075.1 75.6735 -37.8854 75.6735 -11617.2 -91.8315 -35.5012 -96.3386 -13667.7 GPRESSURE: 324300 687.058 -94.2896 30.3548 -63.0591 717.323 30.7976 -122.649 -115.557 -1324.06 PRESSAVG: 324300 787.064 -79.5813 -10.4824 -79.5813 596.991 45.1863 -6.22084 42.3967 -1453.3 GPRESSAVG: 324300 786.175 -97.8919 -22.6848 -56.842 592.712 47.4529 -19.0779 35.7485 -1457.11 ENERGY: 324300 6360.8060 12231.6047 5029.4906 226.6862 -113317.1186 1010.4286 1.9015 0.0000 35063.6726 -53392.5285 307.2061 -88456.2011 -53206.5864 308.7392 -12119.9958 26.7731 454338.8966 -23.0817 -26.0734 LDB: ============= START OF LOAD BALANCING ============== 7405.4 LDB: TIME 7405.41 LOAD: AVG 1.57125 MAX 1.61972 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29202 LDB: TIME 7405.41 LOAD: AVG 1.57125 MAX 1.61972 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29202 LDB: ============== END OF LOAD BALANCING =============== 7405.41 SMD 324400 -11.2807 -14.1383 4.00836 0 0 -651.143 PRESSURE: 324400 -11321.9 124.645 -151.643 124.645 -11400.6 22.546 -145.828 20.0094 -13772.2 GPRESSURE: 324400 896.246 -3.84847 -243.507 -10.5269 897.234 63.1643 -211.337 55.4951 -1471.53 PRESSAVG: 324400 762.274 -52.1069 -168.917 -52.1069 691.68 36.7132 -161.099 34.8717 -1433.9 GPRESSAVG: 324400 767.885 -37.3187 -164.751 -59.1972 696.807 23.719 -151.586 37.917 -1420.83 ENERGY: 324400 6443.8568 12152.9535 4934.0988 236.7611 -113405.8626 1079.0904 1.0452 0.0000 35246.5653 -53311.4915 308.8085 -88558.0568 -53125.7242 308.7161 -12164.8679 107.3173 455175.4785 6.6854 14.6202 SMD 324500 -11.5899 -13.5623 3.90679 0 0 -616.204 PRESSURE: 324500 -11372.5 -141.851 -367.802 -141.851 -11761 -39.6581 -362.217 -41.2319 -14103.6 GPRESSURE: 324500 604.086 -167.968 -351.524 -2.49529 639.34 216.166 -360.161 -56.7572 -2085.11 PRESSAVG: 324500 684.606 -43.0668 -63.3351 -43.0668 625.156 -15.8172 -55.8065 -19.8499 -1379.4 GPRESSAVG: 324500 679.661 -40.5178 -70.9254 -54.96 622.209 -6.03771 -46.2416 -29.9363 -1383.44 ENERGY: 324500 6403.9068 12208.3267 4990.2194 230.8490 -113246.6630 965.3178 2.1141 0.0000 35170.8144 -53275.1146 308.1448 -88445.9291 -53089.6062 308.8316 -12412.3770 -280.5603 455277.7518 -23.2133 -27.1888 SMD 324600 -11.8967 -13.5723 4.28709 0 0 -748.669 PRESSURE: 324600 -11160.2 188.175 48.5808 188.175 -11430 -270.302 59.5321 -270.004 -13761.7 GPRESSURE: 324600 1058.65 310.7 4.51776 255.218 881.528 -258.315 -50.1891 -122.965 -1605.39 PRESSAVG: 324600 839.052 22.2742 -90.1534 22.2742 726.172 -58.2257 -84.8087 -59.2537 -1561.12 GPRESSAVG: 324600 843.131 13.3165 -89.0153 22.6122 722.211 -63.3658 -102.158 -50.8926 -1565.92 ENERGY: 324600 6395.4053 12214.8736 5028.4238 233.8464 -113440.6633 1120.5092 2.6003 0.0000 35206.5601 -53238.4446 308.4580 -88445.0047 -53053.1133 308.2748 -12117.2835 111.5947 454846.7742 1.3685 -0.1932 SMD 324700 -11.2311 -13.2836 4.17565 0 0 -710.301 PRESSURE: 324700 -11804.2 -413.964 219.184 -413.964 -11921.6 -167.868 220.075 -163.984 -14117.5 GPRESSURE: 324700 466.193 -277.042 150.633 -317.507 336.071 -185.631 180.321 -153.737 -1604.13 PRESSAVG: 324700 796.786 -30.852 47.9246 -30.852 648.707 38.2912 53.6108 43.3755 -1433.65 GPRESSAVG: 324700 790.675 -30.4443 56.1631 -30.47 656.391 39.026 54.4618 38.5796 -1427.73 ENERGY: 324700 6439.2301 12191.1426 5046.5097 241.3161 -113562.1178 1301.9384 1.3734 0.0000 35121.9876 -53218.6199 307.7170 -88340.6076 -53037.5672 308.6300 -12614.4565 -267.2880 454620.3174 3.9471 6.4455 SMD 324800 -10.8744 -13.1192 3.8429 0 0 -595.053 PRESSURE: 324800 -11280.9 -375.701 -7.81159 -375.701 -11725.4 48.0855 -11.7319 46.8653 -13379.8 GPRESSURE: 324800 1019.88 -184.652 -89.1046 -197.78 793.45 132.952 15.6011 8.88044 -833.007 PRESSAVG: 324800 679.597 -101.261 -23.4473 -101.261 665.625 -26.1536 -27.5518 -25.0956 -1306.52 GPRESSAVG: 324800 678.009 -104.608 -30.2552 -99.202 662.943 -29.3402 -16.2153 -5.2387 -1309.29 ENERGY: 324800 6388.9018 12252.4446 5047.1068 260.6086 -113471.0342 1213.1554 1.2975 0.0000 35147.7000 -53159.8196 307.9423 -88307.5196 -52981.1377 308.8006 -12128.6986 326.7730 454282.3754 12.9020 10.5540 SMD 324900 -11.4667 -13.4674 3.93163 0 0 -626.224 PRESSURE: 324900 -11559.2 60.2187 -300.833 60.2187 -11884.7 -528.988 -297.265 -531.878 -13895.6 GPRESSURE: 324900 547.161 -133.829 -250.975 146.624 860.4 -140.405 -115.362 -250.807 -1623.94 PRESSAVG: 324900 719.632 -26.4329 -7.02008 -26.4329 553.292 -105.313 -5.59564 -105.438 -1281.49 GPRESSAVG: 324900 719.427 -33.715 -11.8233 -17.8684 554.093 -89.6607 -10.0036 -105.435 -1284.47 ENERGY: 324900 6489.5056 12157.5609 4948.7014 250.3666 -113469.6336 1234.6057 2.1105 0.0000 35284.4823 -53102.3006 309.1407 -88386.7829 -52916.4449 309.1352 -12446.5196 -72.1251 454375.4346 -2.8550 -3.6485 SMD 325000 -11.4922 -14.1098 3.98839 0 0 -646.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 325000 -11505.6 -86.0775 -53.7279 -86.0775 -11811.6 -104.962 -61.3156 -106.834 -13755.1 GPRESSURE: 325000 298.883 19.0749 -105.477 -167.231 587.41 28.1357 -137.383 19.4168 -1637.65 PRESSAVG: 325000 654.273 -81.712 118.476 -81.712 582.344 84.4281 113.806 84.6344 -1190.47 GPRESSAVG: 325000 655.528 -73.6175 119.418 -101.135 588.069 62.24 112.131 68.3601 -1197.63 TIMING: 325000 CPU: 7412.73, 0.022846/step Wall: 7412.73, 0.022846/step, 36.0142 hours remaining, 175.964844 MB of memory 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 6452.3324 12195.3731 5040.3145 249.8961 -113180.0342 890.1488 1.9771 0.0000 35303.4227 -53046.5696 309.3066 -88349.9923 -52863.3502 309.5623 -12357.4442 -250.4532 454751.0586 15.3838 15.3216 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 -11.4424 -13.9085 3.94096 0 0 -630.162 PRESSURE: 325100 -11449 -171.784 -165.143 -171.784 -12073.4 -288.916 -157.867 -286.764 -13544 GPRESSURE: 325100 473.38 -149.248 -188.699 -156.3 306.202 12.1978 -58.3353 -116.768 -1633.9 PRESSAVG: 325100 627.518 -96.8903 7.66017 -96.8903 637.861 -77.1076 6.45965 -79.3517 -1273.33 GPRESSAVG: 325100 631.447 -91.6229 14.4611 -106.886 625.949 -69.5816 15.8672 -69.1451 -1271.22 ENERGY: 325100 6426.3171 12249.3399 5087.7000 252.3924 -113185.4478 880.5801 1.3621 0.0000 35192.3983 -53095.3579 308.3339 -88287.7562 -52912.8869 308.7726 -12355.4450 -284.7725 455850.6731 -2.6509 -4.6082 SMD 325200 -11.2895 -14.0815 4.08375 0 0 -680.113 PRESSURE: 325200 -11755.4 -32.0327 -236.488 -32.0327 -11443.2 -396.575 -230.221 -394.722 -13057.8 GPRESSURE: 325200 462.145 -30.5923 -205.596 148.425 890.997 -284.988 -127.975 -175.638 -943.25 PRESSAVG: 325200 710.584 -17.6929 68.0478 -17.6929 580.816 -140.028 75.9763 -136.922 -1224.37 GPRESSAVG: 325200 714.143 -21.4549 60.7202 9.94808 586.062 -135.35 81.0155 -146.942 -1220.3 ENERGY: 325200 6434.2308 12216.4665 5041.5157 225.1583 -113623.8649 1493.1869 1.9711 0.0000 35182.8204 -53028.5153 308.2500 -88211.3356 -52838.1765 308.7507 -12085.4697 136.6306 454622.6041 22.3428 26.6361 SMD 325300 -11.3799 -13.7047 4.05167 0 0 -669.315 PRESSURE: 325300 -11831.1 -230.497 -124.911 -230.497 -11876.6 -488.659 -122.199 -479.622 -13188.3 GPRESSURE: 325300 606.251 -294.487 -297.671 -235.074 472.398 -466.466 184.387 -289.212 -1266.95 PRESSAVG: 325300 620.048 -40.724 -85.2127 -40.724 670.432 -49.371 -83.9355 -42.9634 -1300.18 GPRESSAVG: 325300 619.261 -43.5472 -87.2718 -48.4452 669.636 -48.9917 -94.1394 -46.4061 -1300.21 ENERGY: 325300 6418.7200 12124.8014 5071.9856 244.6433 -113441.7986 1222.3652 1.8671 0.0000 35342.2847 -53015.1314 309.6471 -88357.4160 -52822.8792 309.1658 -12298.6637 -62.7658 453450.7128 -3.2324 -3.7695 SMD 325400 -11.1094 -13.4524 3.63799 0 0 -525.953 PRESSURE: 325400 -12230.1 121.962 67.0105 121.962 -11335 219.548 65.5356 211.953 -13257.7 GPRESSURE: 325400 275.089 -146.892 105.883 -168.445 886.334 162.372 187.019 111.729 -1189.5 PRESSAVG: 325400 530.198 -95.3754 -213.502 -95.3754 682.985 -67.9654 -213.264 -66.0268 -1167.45 GPRESSAVG: 325400 526.527 -90.9776 -208.624 -89.9092 684.324 -68.8028 -208.03 -60.3884 -1166.24 ENERGY: 325400 6338.8401 12281.6948 5021.2081 248.8627 -113277.6012 1083.3382 1.7170 0.0000 35317.3294 -52984.6108 309.4285 -88301.9402 -52796.2072 309.7442 -12274.2602 -9.3588 453572.5960 15.2444 14.8692 SMD 325500 -10.6059 -13.5276 3.67491 0 0 -539.127 PRESSURE: 325500 -11985 282.752 -24.8829 282.752 -11159.8 -36.9471 -33.9074 -44.6233 -13279.1 GPRESSURE: 325500 635.779 170.816 -33.1312 -52.0319 894.16 -117.919 4.90257 -0.878502 -946.181 PRESSAVG: 325500 570.188 -88.404 20.041 -88.404 693.972 -105.529 14.8645 -118.777 -1266.57 GPRESSAVG: 325500 572.468 -87.6966 17.7846 -91.6446 689.065 -107.599 10.0268 -113.542 -1271.51 ENERGY: 325500 6404.1317 12253.6252 4995.6046 253.7800 -113433.6820 1151.4051 1.5545 0.0000 35297.7003 -53075.8806 309.2565 -88373.5809 -52893.9849 309.7888 -12141.2835 194.5860 452751.1297 -0.8020 -3.3255 SMD 325600 -11.0725 -13.4132 3.62047 0 0 -520.563 PRESSURE: 325600 -11525.7 -145.13 16.3925 -145.13 -11004.9 125.366 11.5452 108.545 -13945.8 GPRESSURE: 325600 636.357 -289.65 -49.2053 -174.07 982.979 50.6409 70.9152 32.6865 -1449.83 PRESSAVG: 325600 617.764 -84.1661 37.5366 -84.1661 661.876 -121.296 32.6213 -133.119 -1369.69 GPRESSAVG: 325600 614.696 -87.6411 36.9012 -83.5789 655.618 -124.091 35.3984 -128.783 -1358.3 ENERGY: 325600 6378.7711 12248.4471 5048.7064 239.7392 -113273.6342 1147.4773 1.9726 0.0000 35164.8988 -53043.6219 308.0930 -88208.5207 -52862.1628 309.3228 -12158.7638 56.5036 453229.3296 -30.0181 -29.3298 SMD 325700 -11.3761 -13.6514 3.88468 0 0 -612.692 PRESSURE: 325700 -11907.9 -47.1415 33.1484 -47.1415 -11718.7 -79.5602 34.5056 -97.4485 -13141.9 GPRESSURE: 325700 272.781 -122.113 57.3197 -78.378 285.65 -101.809 94.9886 -103.267 -1006 PRESSAVG: 325700 617.439 -122.95 4.24223 -122.95 707.079 -50.6433 2.52257 -68.6005 -1250.16 GPRESSAVG: 325700 616.045 -122.117 4.11837 -121.427 714.622 -49.9781 -2.20346 -73.098 -1252.92 ENERGY: 325700 6369.5077 12413.9058 4994.5114 226.3791 -113005.7704 828.4569 1.6273 0.0000 35098.8422 -53072.5400 307.5142 -88171.3822 -52891.5005 309.0856 -12256.1647 -149.1898 453298.2848 24.7875 25.9167 SMD 325800 -11.3171 -13.7026 4.02278 0 0 -661.018 PRESSURE: 325800 -11519.4 -73.2872 -36.1019 -73.2872 -12017.2 85.2119 -30.4768 68.87 -13543.3 GPRESSURE: 325800 430.505 63.8014 55.3947 38.6061 280.041 -133.553 68.2056 32.4189 -1222.33 PRESSAVG: 325800 641.408 -149.727 -77.0891 -149.727 601.164 -50.4581 -74.3609 -66.433 -1198.94 GPRESSAVG: 325800 646.075 -142.153 -82.6411 -157.018 608.477 -59.9965 -73.6296 -73.428 -1206.09 ENERGY: 325800 6354.0812 12230.5979 4986.2735 243.1639 -113297.5467 1063.0796 1.5571 0.0000 35396.9661 -53021.8273 310.1262 -88418.7934 -52835.2708 309.1107 -12359.9625 -170.5959 452957.7380 14.5435 16.1535 SMD 325900 -11.3891 -13.5924 4.10228 0 0 -688.982 PRESSURE: 325900 -11573.6 1.05964 240.112 1.05964 -11596.6 40.7997 249.562 33.5835 -13910.6 GPRESSURE: 325900 549.307 -74.9745 386.317 3.75387 665.93 52.9825 272.508 56.0288 -1460.48 PRESSAVG: 325900 625.519 -165.531 64.0618 -165.531 698.025 -95.9544 70.2243 -109.432 -1368.63 GPRESSAVG: 325900 625.206 -171.029 73.6801 -160.507 690.008 -92.5019 70.9236 -99.5774 -1361.87 ENERGY: 325900 6344.4379 12288.8597 4999.7296 236.3698 -113351.3239 1167.5950 1.7140 0.0000 35355.0060 -52957.6118 309.7586 -88312.6178 -52766.3655 309.7187 -12360.2461 -81.7461 454582.1288 -15.0272 -15.5532 SMD 326000 -11.4731 -13.4973 3.67136 0 0 -539.628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 326000 -11398.3 -225.197 -76.7444 -225.197 -11973 -242.099 -65.1876 -244.336 -13545.1 GPRESSURE: 326000 671.564 -196.19 -116.796 -180.254 514.943 -235.498 112.859 -231.39 -1264.27 PRESSAVG: 326000 640.41 -205.495 -137.155 -205.495 612.39 -83.0319 -124.727 -88.501 -1260.1 GPRESSAVG: 326000 639.723 -198.179 -144 -208.339 606.112 -67.878 -124.689 -94.1982 -1259.32 TIMING: 326000 CPU: 7435.54, 0.0228168/step Wall: 7435.54, 0.0228168/step, 35.9618 hours remaining, 175.964844 MB of memory 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 6450.6426 12333.2187 4967.6488 229.8012 -113231.9528 1134.5310 1.6947 0.0000 35143.7205 -52970.6954 307.9074 -88114.4158 -52787.3754 309.7513 -12305.4728 -25.9194 454805.4195 -2.4330 -4.4966 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 -11.809 -13.8127 3.84408 0 0 -599.978 PRESSURE: 326100 -11058.2 -92.8699 -58.9871 -92.8699 -11251.9 -14.3604 -44.1593 -19.9372 -12836.3 GPRESSURE: 326100 1203.15 41.1378 -103.326 -116.321 1167.54 73.2978 -97.6871 157.322 -575.18 PRESSAVG: 326100 667.594 -170.926 -72.1108 -170.926 505.433 -115.664 -58.5143 -118.675 -1188.01 GPRESSAVG: 326100 663.499 -180.57 -76.1555 -168.817 517.244 -112.248 -61.4105 -125.795 -1198.47 ENERGY: 326100 6331.9970 12290.1418 4985.7498 246.0561 -113565.3607 1328.7775 2.4324 0.0000 35290.4766 -53089.7295 309.1932 -88380.2061 -52899.6809 308.9205 -11715.4605 598.5039 453926.8704 -4.9929 -5.9093 SMD 326200 -12.0932 -13.5685 3.81484 0 0 -590.168 PRESSURE: 326200 -11400.1 -4.09379 34.9007 -4.09379 -11433.1 -292.249 48.6719 -300.137 -13394.7 GPRESSURE: 326200 560.597 -72.013 -39.0797 -10.4391 574.99 -201.111 30.8604 -119.516 -1261.74 PRESSAVG: 326200 566.831 -133.499 -64.7702 -133.499 570.25 12.1993 -48.6461 6.58959 -1176.89 GPRESSAVG: 326200 569.373 -134.015 -59.3184 -137.455 560.601 0.881276 -48.2715 15.1092 -1171.38 ENERGY: 326200 6412.3603 12354.9459 5033.8057 246.0660 -113330.6006 1103.7328 1.6692 0.0000 35121.3755 -53056.6453 307.7116 -88178.0208 -52879.1387 308.8502 -12075.9341 -42.0514 454278.8744 -13.2713 -13.8022 SMD 326300 -11.6781 -13.6881 3.72355 0 0 -558.802 PRESSURE: 326300 -11601.7 127.086 -32.0405 127.086 -11174.8 -387.336 -25.7426 -393.504 -13722.7 GPRESSURE: 326300 452.501 164.175 -111.373 77.9018 722.693 -128.975 6.04405 -231.922 -1587.08 PRESSAVG: 326300 687.408 -127.137 -129.413 -127.137 723.244 -59.5939 -117.975 -65.1942 -1347.18 GPRESSAVG: 326300 692.403 -134.73 -126.934 -127.844 716.885 -54.8997 -118.453 -61.947 -1346.47 ENERGY: 326300 6402.2355 12372.1121 4983.9802 252.1511 -113432.2574 1154.3289 1.3364 0.0000 35374.4306 -52891.6826 309.9288 -88266.1132 -52712.6290 310.3064 -12166.3712 -137.2952 454845.4753 21.1582 20.9389 SMD 326400 -11.4034 -13.7236 3.68729 0 0 -546.553 PRESSURE: 326400 -11955.2 -289.255 -67.6429 -289.255 -11572.3 -215.124 -58.1356 -213.999 -13517.6 GPRESSURE: 326400 285.386 -203.478 -258.452 -243.83 460.164 83.8188 -262.018 -11.8957 -1495.75 PRESSAVG: 326400 681.158 -172.756 -18.8167 -172.756 694.988 -105.788 -11.3969 -111.724 -1260.52 GPRESSAVG: 326400 687.654 -167.356 -22.4802 -177.695 705.859 -91.8933 -14.485 -116.115 -1265.89 ENERGY: 326400 6380.4398 12295.8043 5015.6184 237.2028 -113209.4960 1079.2224 2.7886 0.0000 35199.8813 -52998.5384 308.3995 -88198.4197 -52819.1370 309.8841 -12348.3758 -250.0653 455142.9110 38.5433 42.5423 SMD 326500 -11.6034 -13.4308 3.77988 0 0 -579.067 PRESSURE: 326500 -11143.4 -184.655 180.344 -184.655 -10945.1 139.582 180.208 151.428 -12722.6 GPRESSURE: 326500 1113.17 -157.382 232.363 -265.01 1195.37 217.233 188.196 202.523 -663.07 PRESSAVG: 326500 600.203 -137.018 97.342 -137.018 671.362 76.5623 102.166 83.5838 -1342.7 GPRESSAVG: 326500 592.732 -131.485 112.942 -137.356 681.718 51.3546 96.9654 80.386 -1340.44 ENERGY: 326500 6419.5268 12227.8889 5018.3502 240.7436 -113225.6026 1233.3474 3.0051 0.0000 35146.5543 -52936.1864 307.9322 -88082.7407 -52750.7817 308.6426 -11603.7104 548.4910 453505.3461 -23.7119 -21.9979 SMD 326600 -11.6339 -13.9196 3.80023 0 0 -586.484 PRESSURE: 326600 -11413.7 -69.3999 -162.669 -69.3999 -11248.7 -152.047 -161.401 -139.287 -12959.8 GPRESSURE: 326600 804.897 10.1375 126.697 -49.3402 1217.26 -277.835 -82.8947 -0.460723 -825.806 PRESSAVG: 326600 580.73 -79.6279 51.3699 -79.6279 636.064 23.408 53.2053 33.763 -1247.65 GPRESSAVG: 326600 577.125 -74.2716 41.6995 -75.9759 630.788 21.2789 68.6917 37.1864 -1243.01 ENERGY: 326600 6427.7119 12157.5131 5055.6287 260.0064 -113265.7656 1217.6379 3.7118 0.0000 35152.6560 -52990.8999 307.9857 -88143.5558 -52810.8631 308.9567 -11874.0849 398.7848 453584.5197 -10.2839 -11.6993 SMD 326700 -11.5529 -14.2644 3.7925 0 0 -584.144 PRESSURE: 326700 -12109.2 -95.8245 -23.3395 -95.8245 -11958.2 110.555 -26.2387 115.417 -13655.7 GPRESSURE: 326700 428.613 -118.803 135.044 10.8602 439.289 115.335 7.42549 40.7404 -1573.94 PRESSAVG: 326700 465.714 -74.5489 17.488 -74.5489 597.131 41.1566 17.4601 50.5985 -1095.13 GPRESSAVG: 326700 477.829 -86.3598 14.5944 -71.0986 593.079 38.9794 11.6876 42.362 -1095.82 ENERGY: 326700 6348.0696 12310.1238 4995.0772 245.6056 -113137.2314 865.1042 5.4009 0.0000 35338.5452 -53029.3049 309.6144 -88367.8501 -52838.3847 308.9261 -12574.3419 -235.3467 453649.2965 -10.7607 -8.3050 SMD 326800 -11.5609 -14.4851 3.89011 0 0 -618.4 PRESSURE: 326800 -11781.7 -478.824 -27.4139 -478.824 -11863.8 176.486 -28.6381 169.348 -13432.2 GPRESSURE: 326800 515.755 -319.738 48.5711 -243.49 535.712 -35.3 -82.3805 209.006 -1132.61 PRESSAVG: 326800 580.456 -137.421 44.8004 -137.421 570.087 -59.4654 42.0155 -61.7746 -1124.36 GPRESSAVG: 326800 571.464 -130.057 40.7515 -141.225 578.713 -53.9258 41.3057 -50.7945 -1127.8 ENERGY: 326800 6374.1215 12239.3127 4992.6959 249.9215 -113509.5991 1067.2175 5.1744 0.0000 35523.8741 -53057.2814 311.2381 -88581.1555 -52867.4505 310.1159 -12359.2652 -27.0460 453790.3408 8.7281 7.4581 SMD 326900 -11.5216 -13.7863 3.75524 0 0 -571.897 PRESSURE: 326900 -11620.4 -304.752 187.998 -304.752 -12192.7 206.604 187.384 203.016 -13677.9 GPRESSURE: 326900 526.43 -42.4876 75.5256 -1.52285 323.568 67.5482 -131.35 163.711 -1411.9 PRESSAVG: 326900 538.324 -123.067 -17.7475 -123.067 623.098 72.766 -18.1309 66.1757 -1165.2 GPRESSAVG: 326900 537.76 -124.895 -8.80955 -116.658 624.028 80.4335 -15.9174 65.6224 -1174.33 ENERGY: 326900 6443.1112 12323.0055 5014.2781 258.5054 -113318.8142 1012.0161 3.8221 0.0000 35206.7024 -53057.3735 308.4592 -88264.0759 -52874.7386 309.6917 -12496.9993 -187.3021 453143.0562 -1.2591 -4.1805 SMD 327000 -11.4162 -13.8096 3.90279 0 0 -623.5 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 327000 -11137.6 -362.962 -74.2934 -362.962 -11917.7 269.75 -82.5803 268.488 -13559.2 GPRESSURE: 327000 991.589 -16.5633 -91.3099 -39.1248 804.905 241.602 165.909 183.209 -1080.24 PRESSAVG: 327000 575.077 -237.135 43.0511 -237.135 625.786 49.9443 38.7054 51.2208 -1269.98 GPRESSAVG: 327000 578.034 -240.824 31.9289 -237.322 624.149 49.415 43.4553 50.1785 -1263.27 TIMING: 327000 CPU: 7458.37, 0.0228228/step Wall: 7458.37, 0.0228228/step, 35.965 hours remaining, 175.964844 MB of memory 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 6373.7196 12428.0622 5035.4809 257.7309 -113527.1812 1214.9035 3.7849 0.0000 35259.9182 -52953.5810 308.9255 -88213.4992 -52770.8872 309.6520 -12204.8366 238.7521 452774.4809 -23.0383 -20.3614 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 -11.1786 -13.7152 3.75623 0 0 -572.933 PRESSURE: 327100 -11486.2 -526.255 142.65 -526.255 -12018.4 421.883 133.218 420.221 -13794 GPRESSURE: 327100 640.109 -212.499 275.036 -334.567 358.684 257.798 129.516 197.702 -1602.81 PRESSAVG: 327100 625.939 -161.201 73.0911 -161.201 694.562 78.9042 66.0425 79.9482 -1196.8 GPRESSAVG: 327100 627.584 -157.692 89.2298 -166.516 686.288 78.269 53.5427 80.0364 -1206.39 ENERGY: 327100 6481.8801 12142.4472 5058.5193 250.4567 -113208.9957 959.7804 3.7273 0.0000 35377.6657 -52934.5189 309.9571 -88312.1846 -52748.5327 310.0763 -12432.8701 -201.3398 453716.6132 41.2331 35.8258 SMD 327200 -11.4762 -13.7467 3.94025 0 0 -637.211 PRESSURE: 327200 -11220.8 -410.59 -11.432 -410.59 -11720.8 375.848 -16.8905 383.434 -13515.7 GPRESSURE: 327200 948.133 -507.758 140.775 -314.825 770.251 230.153 -46.4801 130.427 -1240.46 PRESSAVG: 327200 733.685 -172.798 71.3659 -172.798 549.274 44.4162 61.4294 45.5558 -1299.21 GPRESSAVG: 327200 735.494 -176.873 70.3356 -169.142 546.388 43.0162 63.0403 39.9889 -1295.64 ENERGY: 327200 6376.9170 12161.2740 5084.9814 248.7730 -113197.9871 1051.7883 2.2718 0.0000 35303.1297 -52968.8521 309.3041 -88271.9817 -52781.9327 309.6004 -12152.4220 159.3088 454321.7428 -5.4177 -4.5874 SMD 327300 -11.9601 -13.9683 4.07574 0 0 -684.624 PRESSURE: 327300 -11242.3 -189.35 126.857 -189.35 -11717.3 -42.2523 119.675 -34.8696 -13427.2 GPRESSURE: 327300 725.204 -175.972 210.1 -153.747 506.59 -90.7403 152.093 -222.167 -1243.32 PRESSAVG: 327300 741.558 -107.558 17.0082 -107.558 682.446 -92.4999 11.8726 -84.7846 -1377.85 GPRESSAVG: 327300 735.506 -107.907 13.0597 -110.583 686.715 -92.8326 14.9707 -80.2064 -1380.12 ENERGY: 327300 6482.1868 12369.1368 4987.5584 247.8949 -113589.8137 1165.7004 2.0352 0.0000 35367.7956 -52967.5056 309.8706 -88335.3011 -52781.8588 310.1403 -12128.9209 -3.8421 454281.2483 15.3856 14.0344 SMD 327400 -11.6378 -14.4505 3.84843 0 0 -606.006 PRESSURE: 327400 -11711.6 -30.5626 -22.0947 -30.5626 -11788.6 -214.926 -31.9029 -212.957 -13588.4 GPRESSURE: 327400 593.701 40.1261 75.6804 -74.4121 670.92 -125.601 -52.2614 40.5399 -1320.44 PRESSAVG: 327400 638.318 -171.466 23.5663 -171.466 667.829 -34.9639 14.6371 -29.4826 -1333.1 GPRESSAVG: 327400 639.761 -176.225 23.3189 -163.655 665.424 -31.3986 12.9733 -33.5755 -1328.96 ENERGY: 327400 6394.8906 12340.8865 5028.8890 252.2451 -113389.5853 1185.1462 1.7537 0.0000 35263.2668 -52922.5074 308.9548 -88185.7742 -52737.2086 309.9503 -12362.8664 -18.6079 454357.0459 -8.9838 -7.9237 SMD 327500 -11.7837 -13.9924 3.66869 0 0 -543.914 PRESSURE: 327500 -12340.6 -96.4169 -254.583 -96.4169 -11930.8 -311.688 -261.008 -308.041 -13588.6 GPRESSURE: 327500 211.803 -58.5703 -234.604 16.9565 349.747 -158.085 -1.11476 18.8054 -1239.53 PRESSAVG: 327500 592.323 -106.469 37.7555 -106.469 702.691 -41.1916 28.6051 -37.9664 -1334.98 GPRESSAVG: 327500 593.879 -93.5879 46.2202 -118.171 702.817 -36.8451 31.4789 -34.2459 -1339.37 ENERGY: 327500 6387.8090 12185.3741 5080.8807 266.5929 -113435.4347 1163.8666 2.1991 0.0000 35357.0642 -52991.6481 309.7766 -88348.7123 -52803.9705 309.5685 -12620.0463 -225.9918 454457.6997 -13.3224 -14.2233 SMD 327600 -11.9466 -13.8739 3.63553 0 0 -532.739 PRESSURE: 327600 -11881.6 75.4485 26.8617 75.4485 -11806.7 151.472 25.0721 167.455 -13560.9 GPRESSURE: 327600 444.365 245.924 47.8388 -11.6102 377.958 117.697 243.441 361.685 -1345.53 PRESSAVG: 327600 637.448 -95.5202 -6.55675 -95.5202 622.683 -57.3318 -9.84209 -48.0329 -1161.68 GPRESSAVG: 327600 637.858 -108.271 -13.7882 -90.1037 618.576 -58.9888 -11.9537 -47.3495 -1154.33 ENERGY: 327600 6476.5978 12258.5019 5027.9035 239.8558 -113346.0713 1012.2025 3.3319 0.0000 35286.3764 -53041.3014 309.1573 -88327.6778 -52854.1315 309.8080 -12416.4021 -174.4029 454179.4313 32.8172 34.0342 SMD 327700 -11.7806 -14.2652 3.73914 0 0 -569.082 PRESSURE: 327700 -11681.9 156.702 15.377 156.702 -11329.6 76.6981 10.0508 95.8569 -13607.6 GPRESSURE: 327700 381.926 349.289 -82.0884 -35.1005 605.962 -31.5408 59.931 104.611 -1480.26 PRESSAVG: 327700 463.387 -154.867 86.4218 -154.867 705.109 -0.107769 84.4025 18.3938 -1152.13 GPRESSAVG: 327700 454.69 -154.329 72.9966 -149.994 717.395 -9.53598 86.622 11.2439 -1151.48 ENERGY: 327700 6498.4894 12250.3813 5041.7422 245.0187 -113329.3910 923.1044 3.1309 0.0000 35410.1163 -52957.4078 310.2414 -88367.5241 -52773.3088 309.7667 -12206.3876 -164.1253 455355.0288 5.4540 6.8681 SMD 327800 -11.7734 -13.8777 3.72032 0 0 -562.89 PRESSURE: 327800 -11429.1 171.469 234.949 171.469 -11451.1 243.134 229.241 258.017 -13374.3 GPRESSURE: 327800 764.305 87.5455 204.286 44.6228 553.13 211.127 213.27 172.24 -1117.65 PRESSAVG: 327800 578.473 -85.3956 116.78 -85.3956 592.904 23.4016 108.932 43.7589 -1193.65 GPRESSAVG: 327800 579.988 -82.071 130.803 -91.5127 592.88 29.1797 116.49 38.7184 -1193.01 ENERGY: 327800 6450.0198 12297.6479 5047.3180 254.6606 -113694.4333 1233.0657 3.6075 0.0000 35478.2822 -52929.8317 310.8386 -88408.1139 -52744.3934 309.9359 -12084.8236 66.5951 453992.0483 -7.4242 -6.7153 SMD 327900 -11.3242 -13.6487 3.58153 0 0 -515.025 PRESSURE: 327900 -12116 201.097 127.324 201.097 -11667.9 166.268 127.347 175.278 -13672.7 GPRESSURE: 327900 284.531 -178.279 -20.6126 -193.833 503.505 -38.7202 49.1767 77.1562 -1522.08 PRESSAVG: 327900 609.728 -80.6725 107.336 -80.6725 749.855 35.3155 104.306 45.2625 -1275.38 GPRESSAVG: 327900 618.324 -80.301 104.673 -81.6583 748.269 30.2965 86.2818 49.8591 -1281.04 ENERGY: 327900 6416.2787 12390.3944 5029.0002 255.1144 -113371.1720 957.2531 2.6681 0.0000 35298.1950 -53022.2682 309.2608 -88320.4632 -52830.8609 310.6332 -12485.5591 -244.6804 454715.8965 28.0672 28.5188 SMD 328000 -11.0306 -13.2853 3.43757 0 0 -465.359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 328000 -11875.5 -96.0382 115.091 -96.0382 -12011.4 -119.126 123.022 -103.308 -12910.3 GPRESSURE: 328000 690.747 -79.0667 4.92177 -214.665 628.401 -144.567 95.1425 -174.944 -928.767 PRESSAVG: 328000 534.952 -168.477 70.8985 -168.477 677.768 31.2501 75.5956 46.0226 -1255.91 GPRESSAVG: 328000 537.22 -167.925 72.6642 -154.463 678.473 37.8893 79.6525 46.9297 -1245.99 TIMING: 328000 CPU: 7481.17, 0.0228067/step Wall: 7481.17, 0.0228067/step, 35.9332 hours remaining, 175.964844 MB of memory 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 6434.7815 12271.9975 4999.2917 247.9917 -113593.4839 1374.4878 4.1063 0.0000 35186.4529 -53074.3744 308.2818 -88260.8273 -52889.4279 309.8761 -12265.7277 130.1270 454060.2788 -14.3977 -10.0997 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 -11.1262 -13.2371 3.90672 0 0 -628.689 PRESSURE: 328100 -12149 -171.378 149.681 -171.378 -12162.5 15.28 161.367 24.5677 -13317.1 GPRESSURE: 328100 317.279 -16.1358 109.862 -217.148 317.953 94.7629 23.1556 106.588 -1366.16 PRESSAVG: 328100 621.837 -98.4509 66.0968 -98.4509 656.987 -120.166 77.2675 -108.528 -1140.34 GPRESSAVG: 328100 613.282 -88.4465 63.8595 -105.591 649.887 -132.796 93.1456 -90.7632 -1146.3 ENERGY: 328100 6411.3339 12261.3045 5054.3977 245.4235 -113361.9151 1089.0202 3.6509 0.0000 35292.0747 -53004.7098 309.2072 -88296.7845 -52807.9956 309.0770 -12542.8588 -243.6440 455361.3342 46.1618 38.9576 SMD 328200 -11.3098 -13.9195 3.74781 0 0 -573.83 PRESSURE: 328200 -11791.9 65.0439 511.681 65.0439 -12042.4 -477.205 520.692 -475.524 -13204.6 GPRESSURE: 328200 570.107 68.3175 188.69 -6.20099 415.018 -256.76 413.04 -282.166 -1178.48 PRESSAVG: 328200 672.888 -53.7469 181.592 -53.7469 597.04 -12.6734 188.339 -4.89861 -1310.93 GPRESSAVG: 328200 675.483 -50.66 181.866 -57.4729 595.913 -7.77527 180.262 -20.2174 -1310.2 ENERGY: 328200 6361.8309 12280.2216 5042.5785 255.9595 -113518.2575 1237.8706 3.9975 0.0000 35411.3541 -52924.4447 310.2523 -88335.7989 -52736.0561 310.7080 -12346.3053 -64.4518 454971.7864 -13.6670 -12.9356 LDB: ============= START OF LOAD BALANCING ============== 7494.39 LDB: ============== END OF LOAD BALANCING =============== 7494.39 SMD 328300 -11.7993 -14.1715 3.84091 0 0 -606.521 PRESSURE: 328300 -12514.7 273.813 515.732 273.813 -11711.7 279.675 521.964 279.265 -13234.4 GPRESSURE: 328300 41.3385 116.87 184.053 48.1846 658.016 187.408 137.399 160.523 -1112.33 PRESSAVG: 328300 601.985 14.9292 189.751 14.9292 748.77 -56.0476 196.498 -60.2639 -1249.72 GPRESSAVG: 328300 607.601 10.2668 179.575 4.77043 751.87 -49.0347 189.71 -54.1173 -1243.97 ENERGY: 328300 6454.4335 12243.5831 5018.6961 251.0092 -113787.6023 1372.4166 2.8697 0.0000 35455.8760 -52988.7181 310.6423 -88444.5941 -52801.6347 310.7693 -12486.9170 -137.6572 454729.3230 33.6794 38.5019 LDB: ============= START OF LOAD BALANCING ============== 7496.65 LDB: TIME 7496.65 LOAD: AVG 1.57123 MAX 1.61985 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29111 LDB: TIME 7496.65 LOAD: AVG 1.57123 MAX 1.61985 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29111 LDB: ============== END OF LOAD BALANCING =============== 7496.65 SMD 328400 -11.9726 -14.1823 3.85272 0 0 -610.969 PRESSURE: 328400 -11600.3 -142.194 436.149 -142.194 -11072.4 105.116 434.138 105.973 -13468.4 GPRESSURE: 328400 954.559 -129.836 298.908 -254.052 997.689 148.724 236.842 97.882 -1016.56 PRESSAVG: 328400 532.199 -90.3905 -2.84282 -90.3905 726.341 31.2235 -1.34764 30.4698 -1247.77 GPRESSAVG: 328400 527.093 -90.5767 10.4029 -83.3483 719.289 23.0717 11.8253 24.6018 -1242.28 ENERGY: 328400 6435.9923 12239.1806 4999.8330 237.7320 -113885.0806 1442.7682 2.1187 0.0000 35421.6145 -53105.8414 310.3422 -88527.4559 -52917.1646 310.4472 -12047.0073 311.8948 454491.4925 3.5901 1.3672 SMD 328500 -11.6682 -13.9212 3.43391 0 0 -465.826 PRESSURE: 328500 -11983.6 -40.7844 67.4078 -40.7844 -11160.9 294.251 65.8527 285.534 -13255 GPRESSURE: 328500 645.93 96.4733 32.0184 38.2603 1231.71 170.667 84.8295 234.225 -959.954 PRESSAVG: 328500 660.837 1.68041 24.4545 1.68041 650.411 49.0404 25.5191 44.892 -1222.96 GPRESSAVG: 328500 651.939 -14.3753 28.5536 6.69694 658.289 60.6109 22.9183 40.7483 -1228.79 ENERGY: 328500 6389.5056 12099.6485 4992.6512 246.3646 -113555.0588 1303.4327 5.1460 0.0000 35364.7559 -53153.5544 309.8440 -88518.3103 -52962.3620 309.9727 -12133.1805 305.8947 454934.7811 29.4305 27.1447 SMD 328600 -11.867 -14.4786 3.55168 0 0 -507.084 PRESSURE: 328600 -11684.9 -431.306 -404.546 -431.306 -11482.8 30.9881 -405.649 14.1656 -13658.7 GPRESSURE: 328600 653.265 -343.092 -164.619 -217.477 711.891 -85.2585 -241.911 -36.7268 -1669.46 PRESSAVG: 328600 616.982 -100.286 -29.5011 -100.286 568.506 43.5473 -30.2429 30.5051 -1202.47 GPRESSAVG: 328600 623.142 -92.0784 -32.295 -98.6049 567.892 36.2447 -28.8329 32.6999 -1199.76 ENERGY: 328600 6410.6368 12294.4962 5070.4122 239.5345 -113770.8478 1153.0850 5.2652 0.0000 35424.8283 -53172.5895 310.3703 -88597.4179 -52987.4206 309.2886 -12275.4622 -101.4338 455386.8326 -5.6615 -2.9094 SMD 328700 -12.1144 -14.2956 3.80226 0 0 -594.484 PRESSURE: 328700 -11607.3 -112.965 -208.503 -112.965 -11796.8 -100.109 -208.909 -114.948 -13574.4 GPRESSURE: 328700 616.878 -59.7451 -64.514 -248.819 544.424 -5.58112 -137.62 -0.738446 -1351.97 PRESSAVG: 328700 529.519 -88.7769 -50.2467 -88.7769 681.557 49.6421 -51.4448 33.9146 -1196.15 GPRESSAVG: 328700 534.756 -97.531 -55.8798 -89.1474 680.666 51.0758 -58.9577 39.4232 -1197.62 ENERGY: 328700 6318.3254 12331.6185 5054.9243 250.3034 -113351.2450 958.9550 5.7527 0.0000 35336.7772 -53094.5884 309.5989 -88431.3657 -52899.3507 310.2799 -12326.1595 -63.5554 455477.8444 4.9759 5.9346 SMD 328800 -11.7494 -14.3478 3.92492 0 0 -637.441 PRESSURE: 328800 -11689.5 98.8683 228.617 98.8683 -11588.6 257.057 223.849 238.21 -13591.3 GPRESSURE: 328800 670.514 143.04 111.874 134.215 800.302 -2.66246 -17.4931 227.169 -1141.7 PRESSAVG: 328800 586.562 -72.9803 -3.27672 -72.9803 611.42 -5.34335 -3.82824 -21.8409 -1192.62 GPRESSAVG: 328800 584.147 -65.1612 -1.85412 -80.494 606.639 -10.3585 -4.34985 -10.7325 -1188.87 ENERGY: 328800 6364.9166 12283.4422 5041.5006 265.6492 -113668.6260 1231.9738 5.3494 0.0000 35390.9092 -53084.8850 310.0731 -88475.7942 -52898.8539 309.5478 -12289.8064 109.7048 455970.5293 1.7876 0.6390 SMD 328900 -11.7418 -14.3915 3.96571 0 0 -651.961 PRESSURE: 328900 -11465.7 -28.0435 14.5085 -28.0435 -12048.8 -208.786 15.4743 -217.726 -13433 GPRESSURE: 328900 645.654 -239.966 -122.48 -114.527 162.915 -258.932 -119.399 -291.468 -1300.23 PRESSAVG: 328900 700.31 -85.0544 43.5558 -85.0544 556.358 20.1839 40.8383 8.71848 -1234.97 GPRESSAVG: 328900 692.465 -82.6956 44.4514 -85.0478 556.105 22.9422 39.635 -3.42693 -1243.38 ENERGY: 328900 6414.8236 12278.4048 5065.8548 221.8387 -113514.8226 1089.1953 5.2198 0.0000 35284.2335 -53155.2520 309.1385 -88439.4855 -52971.5336 310.3325 -12315.8505 -163.8854 454768.2239 7.2337 1.7316 SMD 329000 -11.411 -13.9025 3.77616 0 0 -586.457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 329000 -11387.2 -267.045 250.593 -267.045 -11612.2 315.285 248.05 303.752 -13959.6 GPRESSURE: 329000 752.889 -414.293 -68.7939 -411.411 531.94 71.2842 4.74021 4.35692 -1312.52 PRESSAVG: 329000 681.676 -109.117 41.1309 -109.117 634.127 99.5023 40.6707 88.2093 -1278.43 GPRESSAVG: 329000 688.516 -107.663 39.9112 -98.351 634.012 96.4035 41.0256 79.3597 -1273.11 TIMING: 329000 CPU: 7503.88, 0.0227065/step Wall: 7503.88, 0.0227065/step, 35.7691 hours remaining, 175.964844 MB of memory 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 6545.4953 12176.0313 5020.9599 240.1034 -113526.2242 1195.4522 3.9570 0.0000 35200.2835 -53143.9415 308.4030 -88344.2250 -52964.2245 309.7780 -12319.7098 -9.2289 454419.6782 12.4587 16.4732 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 -11.241 -13.6258 3.78173 0 0 -588.74 PRESSURE: 329100 -11882.1 -142.174 186.474 -142.174 -11869.6 -33.6948 183.503 -42.9938 -13478.7 GPRESSURE: 329100 384.332 -142.208 134.112 -122.455 477.16 -27.0115 220.957 -115.632 -1185.22 PRESSAVG: 329100 700.453 -89.5436 59.4922 -89.5436 658.232 35.3801 58.9189 25.5485 -1279.88 GPRESSAVG: 329100 696.539 -90.1656 60.3638 -91.3523 665.042 34.0538 52.5246 39.4218 -1286.05 ENERGY: 329100 6365.3638 12341.1626 5005.1372 229.7525 -113529.7739 964.1138 4.5265 0.0000 35379.9993 -53239.7181 309.9775 -88619.7174 -53053.0486 309.5288 -12410.1172 -107.9094 454724.6086 26.2680 25.1755 SMD 329200 -11.0422 -13.5332 3.86722 0 0 -618.787 PRESSURE: 329200 -11758.7 -205.185 -159.914 -205.185 -11130.9 -20.3601 -164.409 -23.2165 -13403.9 GPRESSURE: 329200 489.25 -135.791 -126.635 -158.252 911.926 -109.778 -25.7146 -36.0713 -1246.16 PRESSAVG: 329200 533.579 -115.179 -67.258 -115.179 664.564 -17.1069 -70.871 -22.8561 -1177.83 GPRESSAVG: 329200 528.264 -112.998 -67.7846 -120.525 659.211 -16.2858 -56.2672 -20.6294 -1176.41 ENERGY: 329200 6449.1311 12392.9367 5035.3105 228.3236 -113599.8317 1076.8794 4.5788 0.0000 35216.2044 -53196.4671 308.5425 -88412.6716 -53004.6772 310.0547 -12097.8647 51.6725 454858.4870 6.7693 3.6894 SMD 329300 -10.5214 -13.1103 3.53767 0 0 -504.652 PRESSURE: 329300 -12367.1 -62.1922 -280.764 -62.1922 -11422.3 89.8033 -276.931 76.9432 -13575.5 GPRESSURE: 329300 106.669 -180.106 -72.0955 -86.1731 441.29 56.8562 -101.714 196.746 -1491.32 PRESSAVG: 329300 504.903 -58.4944 -75.4701 -58.4944 802.304 38.0779 -76.9557 34.1529 -1177.07 GPRESSAVG: 329300 514.91 -65.3844 -71.5427 -63.0242 800.115 33.7611 -85.6943 30.3153 -1174.54 ENERGY: 329300 6412.5200 12285.2358 4998.7573 242.8185 -113117.3924 793.8462 2.5780 0.0000 35282.7175 -53098.9192 309.1252 -88381.6367 -52912.2927 309.0363 -12454.9863 -314.4545 455772.2391 43.3777 46.8301 SMD 329400 -9.83448 -12.7532 3.75597 0 0 -580.833 PRESSURE: 329400 -11971.8 48.313 -343.885 48.313 -11556.1 -104.007 -336.986 -110.408 -13445.3 GPRESSURE: 329400 251.697 203.916 -255.863 126.778 414.502 -104.916 -178.11 -58.5717 -1349.59 PRESSAVG: 329400 497.877 -47.9535 -124.335 -47.9535 722.557 59.0474 -120.753 49.4057 -1290.72 GPRESSAVG: 329400 507.16 -48.9293 -120.466 -39.0012 733.911 61.0603 -133.109 54.8669 -1292.51 ENERGY: 329400 6450.0578 12206.4753 4955.3603 250.7998 -113432.5019 1040.5900 3.4691 0.0000 35398.3361 -53127.4135 310.1382 -88525.7496 -52934.6786 309.7970 -12324.3950 -227.7967 455749.4379 -23.4275 -17.1465 SMD 329500 -9.60889 -13.2248 3.51336 0 0 -496.899 PRESSURE: 329500 -11510.7 -676.216 -254.761 -676.216 -10852.7 -311.753 -251.981 -321.62 -12817.8 GPRESSURE: 329500 784.408 -384.092 -297.059 -476.347 1032.68 -185.16 -238.002 10.9848 -622.886 PRESSAVG: 329500 623.783 -53.8873 -47.3456 -53.8873 688.936 -5.5304 -42.3926 -15.2287 -1229.65 GPRESSAVG: 329500 617.007 -34.6225 -46.0205 -67.5629 677.675 -2.15226 -39.7011 -21.1423 -1229.05 ENERGY: 329500 6394.6384 12260.0719 4982.2331 221.5333 -113536.5355 1235.1288 2.4199 0.0000 35346.9813 -53093.5288 309.6883 -88440.5100 -52905.4941 308.8753 -11727.0394 398.0680 455901.2109 27.6896 21.8767 SMD 329600 -9.11603 -13.1213 3.31473 0 0 -428.246 PRESSURE: 329600 -12224.2 -430.166 -243.099 -430.166 -11045.4 83.8398 -245.968 76.197 -13409.3 GPRESSURE: 329600 527.7 -248.65 -103.961 -144.251 1072.57 176.24 -145.599 102.709 -1004.64 PRESSAVG: 329600 401.865 -145.817 -213.578 -145.817 794.357 58.5198 -213.885 50.5591 -1266.4 GPRESSAVG: 329600 406.558 -147.372 -227.084 -127.768 803.435 65.2586 -204.796 50.7898 -1271.13 ENERGY: 329600 6469.7544 12235.1785 4947.0089 225.5192 -113999.6978 1505.0717 2.3401 0.0000 35434.7512 -53180.0737 310.4573 -88614.8249 -52996.3890 309.4191 -12226.3226 198.5434 455024.8630 -23.3915 -20.3778 SMD 329700 -8.59505 -13.1632 2.78215 0 0 -243.575 PRESSURE: 329700 -12137.9 -77.2428 -323.226 -77.2428 -11166.6 -205.078 -326.727 -202.128 -13428.9 GPRESSURE: 329700 780.384 -98.0025 -126.392 -180.864 972.366 -214.144 -174.557 -143.998 -1123.93 PRESSAVG: 329700 440.591 -123.998 -165.27 -123.998 851.796 22.4906 -167.236 21.6107 -1317.98 GPRESSAVG: 329700 430.853 -133.924 -161.742 -139.528 841.384 23.6956 -155.515 23.1869 -1304.02 ENERGY: 329700 6468.7329 12230.1802 5036.5092 245.9899 -113623.2102 1321.4144 1.2401 0.0000 35176.3564 -53142.7872 308.1934 -88319.1435 -52954.9015 309.4507 -12244.4954 209.6074 455573.5654 -8.5324 -10.5958 SMD 329800 -8.14176 -12.8344 1.49325 -0 0 203.833 PRESSURE: 329800 -11994.6 -53.6572 -39.8813 -53.6572 -12108.5 61.899 -43.5614 50.4636 -13981.2 GPRESSURE: 329800 474.071 -184.205 6.93593 -244.056 361.102 176.765 64.6943 18.7117 -1561.42 PRESSAVG: 329800 474.855 -89.2748 -69.7241 -89.2748 860.817 73.2138 -73.6851 71.6879 -1319.96 GPRESSAVG: 329800 472.024 -91.5663 -67.9406 -88.3447 861.633 72.5943 -85.2274 67.8749 -1327.14 ENERGY: 329800 6482.8148 12267.8417 4962.0983 259.8315 -113625.4649 1221.5791 1.4475 0.0000 35370.2830 -53059.5690 309.8924 -88429.8520 -52869.5981 309.8025 -12694.7350 -242.0840 455525.3627 5.2367 2.1706 SMD 329900 -7.51787 -12.9735 2.16749 0 0 -30.7419 PRESSURE: 329900 -12137.8 -48.3746 -37.0673 -48.3746 -11569.5 152.777 -30.2846 129.983 -13534.3 GPRESSURE: 329900 398.292 36.813 -82.9845 1.99153 561.296 119.567 133.986 58.5514 -1178.51 PRESSAVG: 329900 524.409 -48.3627 -151.547 -48.3627 642.105 28.8995 -152.883 13.7411 -1224.99 GPRESSAVG: 329900 527.372 -45.3996 -157.801 -41.3956 648.851 20.7649 -165.384 16.0857 -1233.64 ENERGY: 329900 6382.4202 12223.3745 5101.4184 253.3628 -113582.4222 1098.2448 3.3816 0.0000 35455.3351 -53064.8849 310.6376 -88520.2199 -52878.4597 310.0833 -12413.8414 -72.9746 455256.2028 -19.4920 -19.1402 SMDTITLE: TS CURRENT_POSITION FORCE SMD 330000 -7.46648 -12.6077 2.36342 0 0 -99.1545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 330000 -11609.7 42.096 -362.407 42.096 -10971.7 59.0884 -360.215 45.3426 -13208.8 GPRESSURE: 330000 661.252 -126.224 -311.101 -32.3156 1200.44 228.224 -243.534 -133.936 -979.991 PRESSAVG: 330000 582.455 -51.3093 -22.7942 -51.3093 710.967 -34.7637 -17.2979 -53.1405 -1298.15 GPRESSAVG: 330000 587.429 -63.5487 -19.0221 -49.6792 704.253 -23.1727 -4.29977 -59.0396 -1290.27 TIMING: 330000 CPU: 7526.61, 0.0227345/step Wall: 7526.61, 0.0227345/step, 35.8068 hours remaining, 175.964844 MB of memory 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 6497.9722 12418.0127 5031.6605 234.2832 -113664.4944 1412.4052 4.2479 0.0000 35044.0029 -53021.9098 307.0338 -88065.9127 -52843.6510 309.9427 -11930.0708 293.9018 454915.6073 -1.5758 0.4705 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 -7.67348 -12.8144 2.10027 0 0 -8.08416 PRESSURE: 330100 -11742.3 148.192 -384.798 148.192 -11366.2 -172.718 -383.102 -186.882 -13385.8 GPRESSURE: 330100 382.368 23.0189 -242.618 12.3641 865.368 -81.8008 -56.1846 -193.256 -1270.08 PRESSAVG: 330100 593.399 -126.16 -116.557 -126.16 584.613 5.17016 -115.231 -6.99422 -1148.85 GPRESSAVG: 330100 592.923 -122.546 -115.47 -123.095 584.496 -3.71412 -112.64 0.0917563 -1151.67 ENERGY: 330100 6410.0087 12298.4585 5005.4229 246.5092 -113472.1531 1116.6928 3.5199 0.0000 35417.5967 -52973.9445 310.3070 -88391.5411 -52788.4643 310.3902 -12164.7871 -7.4485 455404.6432 9.7197 8.5820 SMD 330200 -7.76632 -12.9178 2.31982 0 0 -84.7004 PRESSURE: 330200 -11536.1 2.82312 -663.626 2.82312 -11973.1 -86.3387 -661.972 -96.8416 -12996.4 GPRESSURE: 330200 870.308 -72.5683 -487.356 -166.888 629.27 -441.728 -428.057 -25.0467 -861.888 PRESSAVG: 330200 595.59 -124.696 -183.326 -124.696 614.58 38.983 -179.853 28.5593 -1269.34 GPRESSAVG: 330200 594.706 -117.618 -183.526 -125.373 618.349 36.2908 -171.381 26.6076 -1269.15 ENERGY: 330200 6466.2270 12415.5351 5021.1086 243.4987 -113659.4033 1278.4417 3.8220 0.0000 35238.5803 -52992.1897 308.7385 -88230.7701 -52801.1049 310.7666 -12168.5491 212.5635 454179.7600 -19.7244 -18.6982 SMD 330300 -7.79243 -12.7925 2.29208 0 0 -75.4111 PRESSURE: 330300 -11637 -72.5934 -298.893 -72.5934 -11700.6 46.7968 -304.603 33.2959 -13326.4 GPRESSURE: 330300 688.933 -83.3073 -205.218 -160.641 623.84 35.3231 -171.934 -11.0439 -1205.33 PRESSAVG: 330300 626.21 -115.84 -147.315 -115.84 661.451 49.7962 -148.916 36.708 -1291.08 GPRESSAVG: 330300 629.615 -120.818 -146.69 -112.639 655.626 53.1218 -149.535 39.7067 -1290.06 ENERGY: 330300 6416.9426 12342.0340 5050.9951 254.8193 -113327.0694 1224.4263 3.6289 0.0000 35033.7517 -53000.4714 306.9439 -88034.2232 -52818.1981 310.0392 -12221.3406 35.8143 454949.6303 -1.1403 -1.6079 SMD 330400 -8.206 -12.8056 2.39172 0 0 -110.375 PRESSURE: 330400 -11526.3 -285.904 -320.626 -285.904 -11601.9 -57.6226 -324.363 -72.1721 -13900.9 GPRESSURE: 330400 524.947 -95.4193 -286.294 -200.401 605.495 -162.902 -440.973 -206.272 -1492.05 PRESSAVG: 330400 613.731 -111.325 -213.121 -111.325 599.756 12.9933 -221.275 0.914818 -1238.46 GPRESSAVG: 330400 606.624 -103.123 -210.907 -117.91 603.432 11.0834 -239.039 -1.34482 -1240.57 ENERGY: 330400 6457.1286 12350.2907 5082.0037 266.4117 -113572.2969 1143.1016 5.0128 0.0000 35172.2935 -53096.0542 308.1578 -88268.3478 -52914.8654 308.9857 -12343.0558 -120.5348 453795.5927 -8.3235 -10.1731 SMD 330500 -8.19721 -12.8332 2.17576 0 0 -35.6998 PRESSURE: 330500 -11450.8 -117.945 -18.744 -117.945 -11389.9 249.994 -19.6873 243.801 -13235.3 GPRESSURE: 330500 770.265 -221.059 -112.374 -345.371 744.46 237.557 -95.0925 156.043 -1137.84 PRESSAVG: 330500 678.098 -45.7003 -4.51605 -45.7003 670.326 -106.002 -6.64991 -113.434 -1331.89 GPRESSAVG: 330500 683.441 -52.138 -0.63139 -47.3919 667.955 -99.0379 2.38592 -110.008 -1328.2 ENERGY: 330500 6539.3455 12292.7244 5114.7343 246.7612 -113545.8410 1140.5171 4.6051 0.0000 34976.7547 -53230.3986 306.4446 -88207.1533 -53053.4398 308.8291 -12025.3552 125.6278 454603.3975 5.5107 7.7331 SMD 330600 -7.45231 -12.6858 2.32901 0 0 -89.2847 PRESSURE: 330600 -11498.1 62.3248 199.445 62.3248 -11904.9 -242.655 187.972 -252.671 -13276.2 GPRESSURE: 330600 542.178 26.203 123.887 145.569 492.331 -123.824 59.6405 -198.345 -1159.97 PRESSAVG: 330600 710.655 -104.177 -54.8169 -104.177 549.108 -120.553 -58.6632 -131.242 -1186.54 GPRESSAVG: 330600 704.772 -104.667 -58.5112 -98.2968 554.957 -120.521 -66.2078 -133.639 -1183.89 ENERGY: 330600 6369.1470 12345.1044 5033.1892 263.6617 -113700.3222 1245.5454 3.7574 0.0000 35146.6581 -53293.2591 307.9332 -88439.9172 -53110.0792 308.8676 -12226.4171 -41.8214 454500.8242 24.4091 25.2784 SMD 330700 -7.15175 -12.2775 2.41288 0 0 -118.768 PRESSURE: 330700 -11609 -228.707 339.689 -228.707 -12042.9 -7.64463 330.841 -20.4132 -13167.5 GPRESSURE: 330700 597.527 -274.468 89.3611 -214.556 511.893 53.2353 200.875 113.983 -1036.64 PRESSAVG: 330700 562.709 -113.838 60.5356 -113.838 524.929 -77.1378 51.3663 -86.8008 -1177.07 GPRESSAVG: 330700 566.25 -108.917 55.7717 -115.283 522.998 -74.3423 59.7556 -90.2253 -1184.79 ENERGY: 330700 6445.4991 12177.8527 5062.3026 248.5025 -113463.6273 1016.4799 4.3359 0.0000 35181.4881 -53327.1665 308.2383 -88508.6546 -53142.2752 308.7195 -12273.1371 24.2615 454205.4758 -29.8104 -31.8482 SMD 330800 -7.42286 -11.9183 2.36688 0 0 -103.135 PRESSURE: 330800 -11453.7 -5.56817 -150.567 -5.56817 -11659.2 -246.991 -157.984 -265.847 -12628.8 GPRESSURE: 330800 832.148 -48.7642 -196.876 34.1819 702.254 -174.082 50.3945 -198.295 -730.406 PRESSAVG: 330800 659.926 -127.646 16.8574 -127.646 522.065 -61.8215 9.57467 -75.4434 -1014.33 GPRESSAVG: 330800 650.525 -135.666 23.9391 -119.752 520.899 -64.6273 16.6088 -72.7465 -1006.51 ENERGY: 330800 6370.6558 12205.9670 4995.4754 250.2046 -113689.6723 1175.7184 4.2957 0.0000 35272.5550 -53414.8003 309.0362 -88687.3554 -53221.9920 308.9088 -11913.9011 267.9986 454390.5856 55.8871 54.9708 SMD 330900 -7.93515 -12.0256 2.76747 0 0 -242.645 PRESSURE: 330900 -10860.4 -16.0617 -33.6097 -16.0617 -11339.7 -125.27 -35.3416 -137.034 -13387.3 GPRESSURE: 330900 1237 -165.305 179.598 21.3479 989.924 -144.537 -105.061 3.39138 -1115.33 PRESSAVG: 330900 544.043 -190.479 72.9742 -190.479 603.722 -54.7105 70.2357 -71.1416 -1292.43 GPRESSAVG: 330900 554.754 -187.505 65.1899 -192.835 604.113 -54.7285 60.1788 -74.3445 -1294.18 ENERGY: 330900 6416.5865 12226.9669 5016.9525 251.1982 -113703.7328 1249.4681 3.1108 0.0000 35157.9929 -53381.4568 308.0325 -88539.4497 -53193.4878 307.5517 -11862.4837 370.5317 455058.1312 -48.2217 -45.1054 SMD 331000 -7.87599 -12.884 2.41331 0 0 -119.959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 331000 -11297 -342.48 -121.262 -342.48 -11781 -160.857 -125.465 -170.06 -12981.5 GPRESSURE: 331000 737.367 -354.369 43.4996 -175.605 781.964 -59.7907 129.168 -130.13 -884.685 PRESSAVG: 331000 688.108 -93.9985 -72.5714 -93.9985 483.819 -38.9737 -74.53 -49.6772 -1140.14 GPRESSAVG: 331000 680.047 -101.838 -65.7477 -95.6079 487.26 -48.4923 -72.2553 -36.4083 -1141.67 TIMING: 331000 CPU: 7549.38, 0.0227641/step Wall: 7549.38, 0.0227641/step, 35.8471 hours remaining, 175.964844 MB of memory 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 6375.0609 12215.2431 4986.9879 229.6819 -113820.4304 1262.6086 2.6939 0.0000 35414.3705 -53333.7834 310.2787 -88748.1540 -53146.4452 309.4037 -12019.8397 211.5488 455185.5570 10.5960 8.5450 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 -7.55644 -12.9646 2.02172 -0 0 15.7295 PRESSURE: 331100 -11311 -255.935 83.8543 -255.935 -11628.3 -474.721 76.0761 -477.555 -13073.6 GPRESSURE: 331100 804.614 -15.375 142.826 -40.3126 542.04 -480.283 86.0013 -318.636 -1030.29 PRESSAVG: 331100 630.05 -53.9635 -38.7826 -53.9635 595.028 -38.8452 -46.0517 -44.4567 -1229.66 GPRESSAVG: 331100 627.048 -44.2967 -40.3131 -56.0241 595.735 -30.4454 -47.893 -55.4938 -1226.33 ENERGY: 331100 6363.1177 12353.2473 5042.2320 254.5362 -113495.7612 1062.3606 2.5658 0.0000 35164.4120 -53253.2895 308.0887 -88417.7015 -53067.2051 308.7805 -12004.3022 105.4536 455037.9923 -1.5288 -1.1821 SMD 331200 -7.08595 -12.2105 2.20183 0 0 -47.1878 PRESSURE: 331200 -11443.6 -230.508 -43.9046 -230.508 -11725.7 -214.322 -46.4684 -207.695 -13239.2 GPRESSURE: 331200 728.448 -227.961 -91.2304 -300.063 534.235 -78.88 28.477 -280.988 -1377.02 PRESSAVG: 331200 630.268 -147.295 -3.56261 -147.295 576.641 -167.466 -7.40638 -166.215 -1198.19 GPRESSAVG: 331200 637.721 -151.678 -8.98967 -142.062 578.458 -172.01 -10.7345 -163.829 -1201.98 ENERGY: 331200 6523.1773 12266.1267 4979.6566 235.4955 -113433.7525 996.7029 2.2393 0.0000 35333.9338 -53096.4204 309.5740 -88430.3542 -52919.3574 309.5776 -12136.1458 -38.1136 455520.6860 2.9069 4.7327 SMD 331300 -7.0719 -11.5512 2.31789 0 0 -87.8541 PRESSURE: 331300 -11615.7 -192.592 -2.35473 -192.592 -11719.6 -46.8408 -10.3204 -41.8035 -13373 GPRESSURE: 331300 647.423 27.9532 90.5681 -222.759 718.84 -37.2968 8.1502 -103.635 -1285.11 PRESSAVG: 331300 724.845 -103.381 -47.3523 -103.381 563.522 -103.643 -54.1433 -97.2557 -1305.99 GPRESSAVG: 331300 727.157 -106.456 -39.6236 -114.544 556.209 -105.333 -47.7545 -90.6164 -1299.31 ENERGY: 331300 6371.8099 12139.1991 5056.5404 248.0819 -113603.6624 1168.5246 0.9813 0.0000 35384.6981 -53233.8270 310.0187 -88618.5251 -53040.0591 309.0878 -12236.1065 27.0526 455398.5533 -5.8753 -5.3142 SMD 331400 -7.36031 -11.3816 2.37631 0 0 -108.496 PRESSURE: 331400 -11610.4 -268.227 139.811 -268.227 -12488.1 179.397 132.529 187.998 -13409.7 GPRESSURE: 331400 720.752 -104.723 283.108 -220.133 62.351 133.905 162.067 188.674 -1448.22 PRESSAVG: 331400 683.854 -192.799 -27.4352 -192.799 580.039 24.1425 -39.5317 32.2174 -1334.55 GPRESSAVG: 331400 678.335 -187.427 -21.9988 -191.372 588.058 25.7298 -45.8277 31.8808 -1342.92 ENERGY: 331400 6417.3848 12240.7410 5044.7096 268.8048 -113340.4460 996.3241 1.6877 0.0000 35207.3298 -53163.4642 308.4647 -88370.7940 -52979.2391 308.7024 -12502.7526 -221.7051 455261.2736 -23.5539 -25.5092 SMD 331500 -7.3468 -11.8171 2.27884 0 0 -74.9826 PRESSURE: 331500 -11730.8 36.7979 -105.732 36.7979 -11990.5 -108.18 -111.606 -102.117 -13321.9 GPRESSURE: 331500 551.771 -80.8245 -67.7953 -52.3892 515.064 -63.673 155.21 -94.5156 -1184.2 PRESSAVG: 331500 582.695 -197.442 96.512 -197.442 609.389 -13.0291 91.911 -5.81424 -1244.87 GPRESSAVG: 331500 578.906 -192.792 91.5604 -201.184 598.866 -10.3543 95.409 -18.9019 -1241.33 ENERGY: 331500 6423.0986 12261.4171 5042.1349 250.3995 -113710.3668 1257.5935 1.4097 0.0000 35310.2446 -53164.0690 309.3664 -88474.3136 -52976.2217 309.5050 -12347.7381 -39.1226 455472.0730 -17.5954 -21.1845 SMD 331600 -7.459 -12.2793 2.29909 0 0 -82.3655 PRESSURE: 331600 -11656.2 -10.8591 17.6866 -10.8591 -12065.8 8.03604 5.52423 9.85141 -13579.3 GPRESSURE: 331600 509.945 85.2019 39.0539 50.5119 38.5989 -221.335 63.9099 -112.573 -1622.48 PRESSAVG: 331600 613.89 -154.287 87.0224 -154.287 623.689 64.6845 77.5602 67.4574 -1222.42 GPRESSAVG: 331600 617.926 -161.5 76.9115 -160.631 622.734 67.5016 82.7712 79.8024 -1214.38 ENERGY: 331600 6425.6704 12182.2628 5084.5171 243.7211 -113564.5422 1149.5209 0.9718 0.0000 35299.4856 -53178.3924 309.2721 -88477.8780 -52989.8329 309.5419 -12433.7672 -357.9794 455831.8732 5.0532 8.7600 SMD 331700 -7.66167 -12.8209 2.24148 0 0 -62.6988 PRESSURE: 331700 -11351.7 -240.493 20.9553 -240.493 -11797.6 223.588 11.2055 225.287 -13385.1 GPRESSURE: 331700 711.346 -129.18 30.5412 -120.467 501.011 9.36382 -132.09 -172.199 -1136.83 PRESSAVG: 331700 686.129 -158.573 125.785 -158.573 559.049 18.6592 115.224 16.8102 -1235.41 GPRESSAVG: 331700 693.437 -162.016 130.53 -145.713 561.434 12.1733 108.429 9.49566 -1241.27 ENERGY: 331700 6444.9354 12193.2257 5026.0187 237.5599 -113667.7821 1144.2183 0.8845 0.0000 35327.2892 -53293.6504 309.5157 -88620.9396 -53109.6099 309.2014 -12178.1645 25.1757 455297.7720 3.2568 4.5325 SMD 331800 -7.57198 -12.8916 2.3799 0 0 -111.133 PRESSURE: 331800 -10996.1 -182.753 -22.416 -182.753 -11299.3 117.068 -28.5658 114.512 -12837.5 GPRESSURE: 331800 1164.71 -244.925 -131.945 -142.602 923.8 65.3883 82.1757 21.0947 -684.299 PRESSAVG: 331800 793.778 -228.942 57.3468 -228.942 481.988 80.1579 47.6059 76.2346 -1304.32 GPRESSAVG: 331800 791.288 -218.731 58.2771 -225.571 488.869 82.0035 53.0433 81.7622 -1309.58 ENERGY: 331800 6411.5175 12264.5270 5057.0662 261.1789 -113757.6054 1370.8233 3.6367 0.0000 35232.0492 -53156.8067 308.6813 -88388.8559 -52978.1883 308.9947 -11710.9718 468.0706 455058.4756 -9.5195 -9.8084 SMD 331900 -7.41181 -12.6265 2.24012 0 0 -62.9205 PRESSURE: 331900 -11352.3 -349.179 -30.066 -349.179 -12004.4 6.6331 -33.7224 10.0356 -13480 GPRESSURE: 331900 755.083 -221.198 -141.059 -50.7294 446.871 -57.6427 29.3426 -55.8606 -1506.51 PRESSAVG: 331900 776.092 -220.025 72.4604 -220.025 469.942 38.465 66.071 41.4193 -1173.08 GPRESSAVG: 331900 770.878 -220.407 60.45 -225.26 473.712 30.0943 72.0867 41.3785 -1169.92 ENERGY: 331900 6439.3936 12361.3060 5050.6573 248.9546 -113665.0660 1097.2524 2.7429 0.0000 35323.6506 -53141.1086 309.4839 -88464.7593 -52961.6295 309.5365 -12278.9187 -101.5184 455812.4202 24.3176 24.8888 SMD 332000 -7.49273 -12.8693 1.90714 -0 0 52.4081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 332000 -12115 -263.913 478.566 -263.913 -11989.8 294.46 470.221 298.3 -13197.7 GPRESSURE: 332000 567.581 -252.245 327.942 -154.706 627.938 78.5667 436.22 158.74 -1066.18 PRESSAVG: 332000 691.492 -189.37 67.4189 -189.37 444.523 69.7885 61.8818 73.3927 -1175.63 GPRESSAVG: 332000 692.785 -191.469 78.6307 -187.317 449.633 75.4139 63.4096 89.8675 -1180.13 TIMING: 332000 CPU: 7572.15, 0.0227762/step Wall: 7572.15, 0.0227762/step, 35.8599 hours remaining, 175.964844 MB of memory 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 6360.6217 12233.8415 5045.0805 254.3779 -113658.5398 1184.0748 2.6079 0.0000 35395.8140 -53182.1215 310.1161 -88577.9355 -52992.2242 309.5662 -12434.1654 43.1133 454823.5609 -13.2058 -12.5720 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 -7.69462 -13.1213 1.83641 -0 0 76.6319 PRESSURE: 332100 -11551.5 -505.365 48.3294 -505.365 -12147.2 85.251 40.7182 86.9229 -13404.6 GPRESSURE: 332100 849.137 -305.982 22.8025 -433.084 579.22 87.6738 160.184 -16.4253 -1226.28 PRESSAVG: 332100 699.654 -237.716 9.83228 -237.716 535.129 73.6747 4.66086 77.9769 -1192.67 GPRESSAVG: 332100 695.844 -241.252 11.092 -232.89 529.654 77.9573 -5.07359 65.8675 -1188.83 ENERGY: 332100 6321.1383 12338.1199 5080.8126 266.5403 -113641.9756 1287.1955 1.7209 0.0000 35199.0712 -53147.3770 308.3924 -88346.4482 -52956.3945 309.3762 -12367.7908 67.3594 455121.1642 14.0372 12.2243 SMD 332200 -7.49421 -12.9831 1.82862 -0 0 78.9924 PRESSURE: 332200 -11287.3 -615.879 -234.968 -615.879 -12427 -130.128 -242.059 -137.723 -13688 GPRESSURE: 332200 841.175 -436.2 -150.964 -444.535 173.516 -33.3418 62.756 82.9129 -1451.82 PRESSAVG: 332200 688.035 -321.007 -29.8623 -321.007 434.067 23.8063 -36.279 20.1751 -1187.11 GPRESSAVG: 332200 687.28 -310.308 -30.8442 -326.971 427.493 29.5153 -35.8853 15.8424 -1185.48 ENERGY: 332200 6382.6064 12321.0402 5037.5108 253.0619 -113524.8995 1282.3608 1.4705 0.0000 35111.7317 -53135.1174 307.6272 -88246.8490 -52948.0581 308.7208 -12467.4228 -145.7102 455402.9480 -21.6685 -23.5689 LDB: ============= START OF LOAD BALANCING ============== 7585.4 LDB: ============== END OF LOAD BALANCING =============== 7585.4 SMD 332300 -7.16276 -12.7042 2.0474 -0 0 2.64051 PRESSURE: 332300 -11379.3 -534.589 -259.784 -534.589 -11718.8 -171.742 -270.548 -178.153 -12950.7 GPRESSURE: 332300 806.18 -328.526 -77.2602 -585.455 594.918 115.514 28.9649 55.0637 -877.061 PRESSAVG: 332300 706.634 -136.86 -45.0048 -136.86 517.968 -31.6081 -57.0577 -40.7595 -1148.68 GPRESSAVG: 332300 701.558 -135.582 -39.2029 -136.623 512.928 -40.726 -51.4639 -34.2912 -1152.36 ENERGY: 332300 6330.8991 12117.7306 5019.5925 248.4621 -113496.6831 1304.4470 1.7821 0.0000 35351.7669 -53122.0027 309.7302 -88473.7696 -52934.3381 309.3607 -12016.2993 174.6790 454999.3635 25.3081 20.7100 LDB: ============= START OF LOAD BALANCING ============== 7587.67 LDB: TIME 7587.67 LOAD: AVG 1.56963 MAX 1.63051 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28955 LDB: TIME 7587.67 LOAD: AVG 1.56963 MAX 1.63051 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28955 LDB: ============== END OF LOAD BALANCING =============== 7587.67 SMD 332400 -7.23772 -12.5948 2.27182 0 0 -75.6685 PRESSURE: 332400 -11460.8 -908.306 -228.055 -908.306 -12013.3 -109.175 -238.562 -117.686 -13955.1 GPRESSURE: 332400 569.224 -549.026 -41.61 -446.836 92.5855 -108.261 -53.596 126.357 -1675.34 PRESSAVG: 332400 759.832 -292.932 49.7515 -292.932 388.635 -11.0516 37.6465 -17.5751 -1209.34 GPRESSAVG: 332400 765.748 -292.574 39.9396 -296.295 397.168 -6.34524 29.0636 -31.4562 -1215.65 ENERGY: 332400 6396.7122 12322.5138 5018.7120 229.5202 -113620.9071 1226.7318 2.4024 0.0000 35265.3972 -53158.9174 308.9735 -88424.3146 -52970.7654 308.8402 -12476.3872 -337.8426 454812.9845 -20.2914 -17.5768 SMD 332500 -7.35605 -12.9262 2.45452 0 0 -139.487 PRESSURE: 332500 -11489.2 -832.367 7.96577 -832.367 -11676.7 -499.942 1.83118 -506.785 -13517.8 GPRESSURE: 332500 417.855 -430.74 25.5774 -267.317 526.277 -350.511 149.275 -179.798 -1372.09 PRESSAVG: 332500 756.406 -191.565 -57.0985 -191.565 562.165 -43.6244 -68.4069 -50.4603 -1263.49 GPRESSAVG: 332500 758.478 -204.72 -45.516 -186.141 545.108 -47.6446 -78.983 -38.4666 -1251.91 ENERGY: 332500 6424.9718 12196.1407 5007.9618 250.8546 -113365.3389 945.4798 2.3846 0.0000 35398.3964 -53139.1492 310.1387 -88537.5456 -52953.0488 310.2554 -12227.8723 -142.6528 454908.5788 18.3606 17.2247 SMD 332600 -7.46626 -13.0489 2.28397 0 0 -80.5835 PRESSURE: 332600 -11373.9 -663.598 -41.9666 -663.598 -11806.6 -255.098 -45.4447 -260.56 -13379.6 GPRESSURE: 332600 543.362 -285.831 269.245 -251.131 527.262 -126.647 175.896 -213.874 -1119.64 PRESSAVG: 332600 657.54 -253.431 48.5395 -253.431 482.539 -33.2387 47.8718 -39.7166 -1162.29 GPRESSAVG: 332600 659.742 -238.981 43.0066 -258.744 498.109 -37.3864 58.6067 -40.5925 -1161.13 ENERGY: 332600 6337.8815 12275.4323 5035.3177 260.2396 -113590.9195 1181.9478 2.7557 0.0000 35433.1148 -53064.2302 310.4429 -88497.3449 -52875.9041 309.6570 -12186.7108 -16.3388 454877.2359 -7.4036 -1.0939 SMD 332700 -7.40743 -12.5056 2.36968 0 0 -110.708 PRESSURE: 332700 -11111.9 -446.404 -123.083 -446.404 -11943.1 267.02 -116.476 261.014 -12967.9 GPRESSURE: 332700 988.246 -322.788 54.8402 -255.64 666.571 305.447 -50.4269 177.497 -963.348 PRESSAVG: 332700 638.381 -243.226 -2.08923 -243.226 465.733 78.7214 -1.15427 74.4625 -1211.15 GPRESSAVG: 332700 646.131 -252.563 -12.6318 -243.661 469.92 80.9717 10.6297 75.9998 -1210.69 ENERGY: 332700 6310.8344 12361.4739 5042.9265 242.2080 -113629.1319 1395.2112 2.0196 0.0000 35160.2764 -53114.1819 308.0525 -88274.4583 -52929.5414 310.0274 -12007.6181 230.4900 455165.8293 -35.6778 -31.5454 SMD 332800 -7.48006 -12.4883 2.36787 0 0 -110.426 PRESSURE: 332800 -11592.7 -96.4953 -16.6459 -96.4953 -11868 -72.9171 -13.6245 -87.9247 -12909.8 GPRESSURE: 332800 1057.47 -141.488 177.43 -42.2493 675.694 -167.779 138.917 -156.419 -1037.6 PRESSAVG: 332800 662.556 -181.105 -40.2192 -181.105 540.068 91.8313 -33.8978 81.5762 -1163.77 GPRESSAVG: 332800 654.966 -181.515 -35.0827 -174.55 539.707 90.6236 -41.4623 75.3739 -1173.07 ENERGY: 332800 6388.6732 12323.9566 5006.3552 240.2264 -113385.8085 1144.4443 2.8008 0.0000 35240.6915 -53038.6605 308.7570 -88279.3521 -52861.2361 309.1718 -12123.4831 231.8558 455136.6662 12.9504 7.2013 SMD 332900 -7.2559 -12.8251 2.38288 0 0 -115.989 PRESSURE: 332900 -11791.7 -195.449 -356.286 -195.449 -11712 157.681 -346.439 129.264 -13539.3 GPRESSURE: 332900 944.312 -75.5166 56.9394 -163.302 673.127 96.8658 -17.4307 68.6967 -1374.87 PRESSAVG: 332900 571.021 -110.972 60.5071 -110.972 625.591 25.3985 64.7062 4.31128 -1136.56 GPRESSAVG: 332900 569.387 -114.938 64.1998 -112.666 616.814 26.4368 78.6389 7.07062 -1134.08 ENERGY: 332900 6376.0728 12292.8099 5033.1849 247.4243 -113507.7988 1245.6964 3.3975 0.0000 35234.2389 -53074.9740 308.7005 -88309.2129 -52891.7735 309.5663 -12347.6398 80.8562 454319.4652 20.0169 17.3740 SMD 333000 -7.3304 -12.7673 2.14457 0 0 -33.5466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 333000 -11815.1 -231.361 -365.135 -231.361 -12012.8 -305.565 -357.518 -322.705 -13737.9 GPRESSURE: 333000 206.102 -85.8765 -160.433 40.017 196.604 -227.371 -65.9359 -104.67 -1511.23 PRESSAVG: 333000 749.892 -93.3659 -29.7 -93.3659 647.964 -24.1081 -20.0434 -46.9484 -1321.66 GPRESSAVG: 333000 743.718 -93.9438 -28.7052 -89.848 651.316 -20.5653 -37.7747 -47.6015 -1318.41 TIMING: 333000 CPU: 7594.97, 0.0228192/step Wall: 7594.97, 0.0228192/step, 35.9213 hours remaining, 175.964844 MB of memory 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 6455.2327 12206.9288 5066.3074 243.0064 -113004.3458 720.0290 2.6737 0.0000 35192.6974 -53117.4703 308.3365 -88310.1677 -52928.0561 309.1738 -12521.9198 -369.5068 455405.2909 25.3994 25.5423 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 -7.71628 -12.7457 2.52973 0 0 -167.697 PRESSURE: 333100 -10867.4 -160.405 83.5522 -160.405 -11954.2 558.355 83.7741 550.825 -13448.1 GPRESSURE: 333100 1019.38 -137.675 191.58 2.20789 445.486 286.361 118.665 134.851 -1485.26 PRESSAVG: 333100 706.135 -165.581 77.8898 -165.581 476.243 -22.3096 83.4193 -33.1643 -1257.28 GPRESSAVG: 333100 706.724 -161.869 67.7496 -173.263 480.741 -18.703 83.9493 -37.5942 -1260.42 ENERGY: 333100 6406.6654 12321.6086 5028.6315 243.0651 -113359.2529 1168.5587 1.5617 0.0000 35126.8225 -53062.3395 307.7594 -88189.1620 -52881.9183 308.9106 -12089.8843 -6.7974 454770.9604 -24.9688 -24.3177 SMD 333200 -7.52953 -12.567 2.50414 0 0 -159.157 PRESSURE: 333200 -11625.9 -93.3203 158.894 -93.3203 -12182.7 279.539 154.584 290.301 -13550.3 GPRESSURE: 333200 493.477 53.8451 322.025 88.5458 185.468 244.812 362.194 306.647 -1346.6 PRESSAVG: 333200 806.595 -52.5972 -32.0829 -52.5972 534.094 -33.2339 -34.4484 -32.142 -1272.99 GPRESSAVG: 333200 807.888 -56.0013 -24.2616 -52.8777 529.891 -40.363 -25.2612 -21.7804 -1271.21 ENERGY: 333200 6408.9549 12089.6443 5022.4184 234.1180 -113397.9057 1085.1575 1.4041 0.0000 35501.2032 -53055.0054 311.0395 -88556.2085 -52867.8313 309.9603 -12452.9710 -222.5528 455104.9340 22.5660 22.1890 SMD 333300 -7.44312 -13.2366 2.82433 0 0 -270.736 PRESSURE: 333300 -11437.4 -335.678 -426.364 -335.678 -11887.7 165.332 -425.659 174.05 -13262.2 GPRESSURE: 333300 897.866 -61.1477 -74.1328 -110.225 292.742 224.981 -247.587 145.669 -1345.98 PRESSAVG: 333300 745.798 -103.494 32.8738 -103.494 515.912 10.5392 29.164 24.4703 -1288.94 GPRESSAVG: 333300 751.093 -107.397 27.8809 -104.815 519.987 15.923 28.867 16.4758 -1294.17 ENERGY: 333300 6419.9834 12289.9015 5011.3176 243.8752 -113364.3234 1239.4430 1.9225 0.0000 35050.6142 -53107.2660 307.0917 -88157.8802 -52925.8858 309.1878 -12195.7761 -51.7907 455051.9685 -9.0759 -7.6969 SMD 333400 -7.75207 -13.0558 2.54592 0 0 -174.366 PRESSURE: 333400 -11132.6 -76.4125 115.653 -76.4125 -12172.6 26.5049 107.63 44.9229 -13223.1 GPRESSURE: 333400 829.194 37.1756 100.102 183.734 176.707 146.584 169.28 116.414 -1056.01 PRESSAVG: 333400 783.926 -116.382 -53.545 -116.382 525.174 56.2971 -57.9309 73.099 -1280.79 GPRESSAVG: 333400 787.999 -107.136 -46.6599 -107.116 518.537 54.5379 -66.0355 83.1768 -1276.87 ENERGY: 333400 6369.2188 12261.5871 5109.8311 237.3875 -113145.7483 948.3875 1.6785 0.0000 35186.5115 -53031.1462 308.2823 -88217.6576 -52845.7781 309.3229 -12176.0794 -16.7025 454897.7449 9.4363 9.8880 SMD 333500 -7.27523 -12.9435 2.32963 0 0 -99.5733 PRESSURE: 333500 -11696.3 50.3553 167.217 50.3553 -12209.4 90.4404 165.917 91.9715 -13387.9 GPRESSURE: 333500 768.566 -66.8511 67.6092 -59.9371 138.952 118.497 222.334 110.209 -1165.29 PRESSAVG: 333500 727.433 -55.3824 13.7431 -55.3824 472.445 87.0315 7.29307 99.207 -1263.89 GPRESSAVG: 333500 728.03 -60.0636 3.26404 -65.1842 474.367 74.6784 13.8458 93.5591 -1270.02 ENERGY: 333500 6281.1189 12281.7905 5036.3867 236.2412 -113482.5946 1129.8487 1.9557 0.0000 35535.1453 -52980.1075 311.3368 -88515.2528 -52789.7674 310.0678 -12431.1677 -85.9246 455909.9703 -21.3362 -22.5407 SMD 333600 -7.24568 -12.6014 2.17986 0 0 -47.8913 PRESSURE: 333600 -11134.5 -57.9018 255.118 -57.9018 -11467.4 305.416 260.042 302.236 -13411 GPRESSURE: 333600 1008.56 97.186 218.621 108.226 720.279 202.387 167.655 136.279 -1176.2 PRESSAVG: 333600 815.771 -41.0699 0.0740517 -41.0699 547.362 157.1 3.86633 157.214 -1336.44 GPRESSAVG: 333600 804.906 -36.7019 -0.0430295 -48.642 542.591 169.244 -6.67401 151.445 -1331.9 ENERGY: 333600 6494.2963 12245.8462 5012.1902 255.8170 -113291.6531 1259.5570 2.7615 0.0000 35054.6690 -52966.5159 307.1272 -88021.1849 -52785.1692 309.0458 -12004.3009 184.2125 455622.3233 8.8986 5.2005 SMD 333700 -7.60213 -13.0532 2.61185 0 0 -198.311 PRESSURE: 333700 -11777.6 -157.535 92.7447 -157.535 -12446.7 -57.597 104.968 -62.3749 -14340.7 GPRESSURE: 333700 389.165 -57.8188 -72.3123 -81.1378 -178.57 -38.0152 -112.045 22.7156 -2163.83 PRESSAVG: 333700 780.061 -42.1236 -5.14142 -42.1236 589.045 101.685 0.968877 94.3036 -1377.17 GPRESSAVG: 333700 786.512 -34.6359 3.58175 -46.9595 589.284 98.4128 4.77787 100.78 -1375.65 ENERGY: 333700 6419.0271 12235.6866 4975.0892 248.3269 -112987.6727 729.4550 2.5202 0.0000 35432.3229 -52945.2449 310.4360 -88377.5678 -52753.1061 309.4404 -12854.9827 -651.0775 456362.2758 -2.6887 0.0485 SMD 333800 -7.73656 -13.1619 2.55293 0 0 -178.189 PRESSURE: 333800 -11027.5 -20.6222 62.8411 -20.6222 -10930.8 -225.597 69.0028 -227.971 -13094.9 GPRESSURE: 333800 982.326 -96.3874 145.564 -7.67989 1127 -148.355 -129.043 -161.064 -990.668 PRESSAVG: 333800 711.293 -17.4076 -36.8209 -17.4076 535.199 56.4654 -25.5894 52.9033 -1235.4 GPRESSAVG: 333800 713.145 -31.0949 -33.8073 -1.7905 536.082 59.9063 -40.6961 46.8054 -1232.15 ENERGY: 333800 6376.8379 12426.0962 5013.5723 245.8584 -113560.5056 1333.3509 1.2324 0.0000 35261.4855 -52902.0721 308.9392 -88163.5576 -52705.1630 309.9595 -11684.4152 372.8863 455915.0999 3.6964 5.6909 SMD 333900 -7.47278 -13.1568 2.4511 0 0 -143.163 PRESSURE: 333900 -11543.8 -18.5352 138.193 -18.5352 -11450.6 -93.7463 132.348 -95.3224 -12964.6 GPRESSURE: 333900 698.298 -83.1116 191.018 -133.673 518.21 34.5776 178.171 -137.744 -820.368 PRESSAVG: 333900 595.43 -127.942 -17.4414 -127.942 643.928 29.2006 -14.9465 25.738 -1302.99 GPRESSAVG: 333900 588.515 -122.131 -23.6349 -131.392 647.16 31.1453 6.51504 26.4494 -1304.26 ENERGY: 333900 6355.3100 12337.4592 4988.5290 249.1149 -113315.2729 1028.7227 1.2250 0.0000 35396.5141 -52958.3981 310.1222 -88354.9122 -52769.0725 309.8397 -11986.3359 132.0463 455881.9361 -21.2091 -22.8623 SMD 334000 -8.02969 -12.9812 2.34362 0 0 -106.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 334000 -11630.2 -110.33 -405.171 -110.33 -11599 333.003 -413.315 328.334 -13694.2 GPRESSURE: 334000 529.994 -75.3766 -186.224 -33.9835 434.282 162.378 -247.368 146.596 -1235.31 PRESSAVG: 334000 576.892 -48.9716 73.496 -48.9716 608.116 47.2976 67.3132 42.216 -1192.71 GPRESSAVG: 334000 585.192 -46.4655 68.1099 -54.9916 604.585 51.7596 72.6352 34.1121 -1192.41 TIMING: 334000 CPU: 7617.74, 0.0227696/step Wall: 7617.74, 0.0227696/step, 35.8368 hours remaining, 175.964844 MB of memory 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 6463.7561 12204.7735 5098.1257 242.6356 -113320.0309 1135.9154 1.1535 0.0000 35237.0888 -52936.5823 308.7255 -88173.6712 -52750.7756 309.8166 -12307.8214 -90.3455 456119.4086 -2.5687 -0.8784 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 -8.03926 -13.0756 2.33718 0 0 -104.282 PRESSURE: 334100 -11625.7 -349.537 -71.0689 -349.537 -11799.6 134.201 -89.738 122.933 -13861.4 GPRESSURE: 334100 356.422 -401.42 3.99151 -346.164 405.96 133.418 24.2634 39.5522 -1590.5 PRESSAVG: 334100 636.23 -84.9755 81.1425 -84.9755 678.05 27.4918 68.2224 20.3092 -1246.29 GPRESSAVG: 334100 633.167 -84.1424 91.0411 -72.4145 682.148 15.4904 51.4017 24.8121 -1250.98 ENERGY: 334100 6511.0159 12264.1810 5081.6012 235.7586 -113085.5916 875.9232 2.6817 0.0000 35212.7559 -52901.6741 308.5123 -88114.4300 -52714.8834 309.9246 -12428.9255 -276.0405 456249.3332 22.6622 21.4440 SMD 334200 -7.88774 -13.03 2.18325 0 0 -51.1548 PRESSURE: 334200 -11735.9 91.2439 29.5803 91.2439 -11605.2 389.516 9.51542 376.778 -14141.1 GPRESSURE: 334200 254.062 50.9022 211.502 171.367 686.494 329.155 173.722 250.939 -1875.6 PRESSAVG: 334200 793.489 -63.6565 -22.1086 -63.6565 711.719 105.27 -38.7971 94.9536 -1446.64 GPRESSAVG: 334200 794.773 -61.2528 -14.8216 -69.0587 708.86 108.494 -38.187 104.708 -1439.76 ENERGY: 334200 6465.7735 12369.5427 4999.2336 248.7900 -113339.3536 915.0923 3.2086 0.0000 35408.8494 -52928.8634 310.2303 -88337.7128 -52742.7349 310.2814 -12494.0468 -311.6831 455434.5181 19.5214 21.2893 SMD 334300 -7.76336 -13.0988 2.30178 0 0 -92.6765 PRESSURE: 334300 -11403.2 -18.144 76.4823 -18.144 -11038.1 10.667 51.8261 5.02552 -13260 GPRESSURE: 334300 667.408 -48.0338 74.7293 -149.159 1024.9 55.4477 114.881 -16.5059 -1248.38 PRESSAVG: 334300 666.826 -41.2152 -15.3372 -41.2152 638.786 -68.2622 -38.233 -75.8436 -1343.28 GPRESSAVG: 334300 669.518 -50.4204 -23.0017 -36.8581 633.461 -66.1833 -25.3562 -80.9549 -1345.73 ENERGY: 334300 6399.9413 12301.9442 5018.4157 263.2199 -113069.3114 854.5337 3.7684 0.0000 35304.7988 -52922.6894 309.3187 -88227.4882 -52735.8504 310.4892 -11900.4625 147.9746 455891.3237 -12.5571 -14.2521 SMD 334400 -7.36685 -13.1485 2.20627 0 0 -59.8464 PRESSURE: 334400 -11442.5 -260.704 61.1536 -260.704 -11714.1 65.3573 44.5152 55.1184 -13954.8 GPRESSURE: 334400 573.553 -200.909 136.44 -219.626 310.118 71.1349 125.314 91.8421 -1511.88 PRESSAVG: 334400 779.315 -75.1877 22.6899 -75.1877 530.33 4.29585 2.14385 -0.777135 -1311.62 GPRESSAVG: 334400 771.987 -73.9316 19.648 -80.8307 529.737 3.07837 -8.58912 -6.15365 -1303 ENERGY: 334400 6404.7948 12295.8869 5019.7450 259.1279 -113332.3970 1167.4575 2.9193 0.0000 35286.0849 -52896.3808 309.1547 -88182.4656 -52707.7330 309.8501 -12370.4741 -209.4036 455626.4770 -0.6578 -0.4266 SMD 334500 -7.46661 -13.068 2.41243 0 0 -131.814 PRESSURE: 334500 -11274.2 95.3459 -528.282 95.3459 -11646.3 147.233 -549.903 144.945 -13182.3 GPRESSURE: 334500 620.212 17.3103 -391.095 238.447 607.026 102.796 -325.98 -13.9004 -752.452 PRESSAVG: 334500 595.293 -137.38 -5.76652 -137.38 604.055 -97.7719 -25.4849 -102.146 -1281.93 GPRESSAVG: 334500 605.601 -146.891 -14.0112 -134.889 606.903 -102.968 -16.8202 -99.8412 -1288.81 ENERGY: 334500 6437.9555 12273.3936 5062.7096 239.5318 -113516.2704 1225.0799 1.9566 0.0000 35421.2718 -52854.3717 310.3392 -88275.6435 -52667.0786 310.5795 -12034.2978 158.2621 455478.8866 -27.5275 -25.4367 SMD 334600 -7.98524 -13.4136 2.17538 0 0 -49.8108 PRESSURE: 334600 -11276.9 -241.653 -98.2435 -241.653 -11235.1 -17.4476 -109.896 -21.7638 -12770.8 GPRESSURE: 334600 662.971 -103.583 65.7494 -322.416 970.539 -168.264 -9.72949 -120.781 -672.629 PRESSAVG: 334600 759.644 -134.255 23.6595 -134.255 633.793 29.824 4.66775 23.6392 -1341.81 GPRESSAVG: 334600 749.419 -115.786 42.0213 -137.324 640.513 35.9072 -1.34434 23.5922 -1347.15 ENERGY: 334600 6411.9446 12377.6918 5097.9767 254.4603 -113128.8424 1049.1356 1.0769 0.0000 35114.9390 -52821.6175 307.6553 -87936.5565 -52633.6178 310.7027 -11760.9448 320.2932 455900.6215 17.2079 14.2591 SMD 334700 -7.92332 -12.9478 2.50129 0 0 -163.376 PRESSURE: 334700 -11562.3 -573.738 -3.69595 -573.738 -11997.4 21.1869 -16.6074 24.7583 -13260.7 GPRESSURE: 334700 401.982 -256.2 228.747 -82.0068 329.156 -3.61581 18.9594 -72.873 -1106.63 PRESSAVG: 334700 682.318 -172.482 25.0509 -172.482 608.165 36.0852 14.0084 35.209 -1289.78 GPRESSAVG: 334700 680.261 -174.094 17.4726 -159.708 604.52 37.2516 14.057 35.4925 -1283.69 ENERGY: 334700 6423.8004 12275.9240 5061.0495 245.4586 -113318.3170 1076.4986 0.8337 0.0000 35471.3287 -52763.4235 310.7777 -88234.7522 -52578.4154 309.9631 -12273.4845 -125.1642 455596.9375 0.2355 0.3640 SMD 334800 -8.1427 -12.9429 2.57614 0 0 -189.725 PRESSURE: 334800 -11196.3 -434.91 5.56685 -434.91 -11656.8 98.7315 -7.10506 107.16 -12781.7 GPRESSURE: 334800 994.751 -3.16938 2.97129 -104.464 820.061 -29.033 -155.385 76.0503 -787.569 PRESSAVG: 334800 724.79 -87.4174 -1.69972 -87.4174 530.803 -44.4632 -11.1225 -38.704 -1269.25 GPRESSAVG: 334800 723.475 -88.4175 -5.13937 -93.5663 540.188 -46.9605 -12.0338 -35.0215 -1275.88 ENERGY: 334800 6360.9247 12266.0586 5055.1314 260.9119 -113421.1318 1271.3406 1.3756 0.0000 35387.2998 -52818.0892 310.0415 -88205.3890 -52634.6056 310.2958 -11878.2867 342.4144 455141.1963 -4.5541 -4.0733 SMD 334900 -7.88901 -13.0156 2.39826 0 0 -128.279 PRESSURE: 334900 -11258.6 -517.648 70.387 -517.648 -11551.5 190.053 53.6466 187.425 -12826.3 GPRESSURE: 334900 772.828 -184.125 4.37274 -100.83 595.562 293.199 83.543 93.1975 -857.473 PRESSAVG: 334900 602.434 -68.0703 101.413 -68.0703 590.502 -10.255 85.8431 -7.08462 -1243.17 GPRESSAVG: 334900 610.911 -72.2486 107.271 -81.13 575.038 -14.3574 86.6118 -12.1452 -1239.92 ENERGY: 334900 6339.7914 12264.2863 5002.5328 242.8465 -113216.1308 1066.8551 2.6986 0.0000 35630.3593 -52666.7608 312.1710 -88297.1201 -52485.7085 311.5036 -11878.8238 170.3053 455812.3398 -16.7445 -17.9917 SMD 335000 -7.31159 -12.9416 2.16581 0 0 -47.8742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 335000 -11943.4 12.6734 96.9344 12.6734 -11659.5 329.533 81.2103 338.442 -13917.3 GPRESSURE: 335000 360.352 183.063 80.9905 80.7575 668.204 397.439 113.075 223.189 -1563.93 PRESSAVG: 335000 552.611 -79.9268 45.1178 -79.9268 696.152 54.546 26.8723 56.8452 -1256.34 GPRESSAVG: 335000 556.789 -86.3658 34.9777 -68.2489 697.177 54.3568 29.1414 71.095 -1250.7 TIMING: 335000 CPU: 7640.69, 0.0229483/step Wall: 7640.69, 0.0229483/step, 36.1116 hours remaining, 175.964844 MB of memory 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 6444.9931 12326.4197 5050.0251 258.3643 -113248.4567 1126.4012 2.4405 0.0000 35441.9560 -52597.8568 310.5204 -88039.8127 -52412.9904 312.0265 -12506.7314 -178.4583 457297.6556 -2.5254 1.0892 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 -7.4942 -12.8101 2.08235 0 0 -19.2299 PRESSURE: 335100 -11926 99.9824 204.628 99.9824 -11869.9 495.389 193.761 504.432 -13268 GPRESSURE: 335100 218.282 -103.665 132.399 -137.358 228.826 387.848 76.5349 222.747 -1309.01 PRESSAVG: 335100 627.596 -177.756 30.3025 -177.756 708.839 87.7615 19.4945 91.605 -1267.88 GPRESSAVG: 335100 629.848 -176.683 30.1727 -184.404 712.361 93.2863 29.5792 81.5589 -1281.49 ENERGY: 335100 6566.9980 12281.7291 5085.4232 237.4656 -113253.2328 1091.4644 2.2607 0.0000 35305.0064 -52682.8853 309.3205 -87987.8917 -52494.4453 311.1218 -12354.6550 -287.3007 457218.2895 22.8516 20.2409 SMD 335200 -7.51837 -12.601 1.87867 -0 0 51.1817 PRESSURE: 335200 -11998 107.892 -49.2916 107.892 -11704.6 63.0929 -57.442 68.5875 -12912.3 GPRESSURE: 335200 434.807 -0.977074 -118.666 29.5149 433.536 67.1944 -89.2897 81.6009 -1205.13 PRESSAVG: 335200 527.653 -145.4 9.52168 -145.4 625.344 58.0709 -3.31778 65.0481 -1241.6 GPRESSAVG: 335200 512.982 -137.89 10.7686 -152.221 630.991 54.0912 -11.4908 69.2561 -1240.44 ENERGY: 335200 6369.7667 12429.5013 4981.9243 249.3821 -113244.3458 1094.9774 1.9092 0.0000 35397.4226 -52719.4622 310.1302 -88116.8848 -52530.7403 310.4733 -12204.9646 -112.2638 457032.6984 -29.5335 -32.1561 SMD 335300 -7.15838 -12.5888 2.14711 0 0 -42.4195 PRESSURE: 335300 -11686.8 113.896 -191.312 113.896 -11662.7 172.185 -197.428 175.908 -12736.6 GPRESSURE: 335300 737.296 144.478 -77.896 -73.3781 665.07 229.862 -210.905 102.698 -864.608 PRESSAVG: 335300 539.74 -120.165 1.10461 -120.165 644.299 52.9792 -6.22062 57.3404 -1104.55 GPRESSAVG: 335300 556.223 -129.778 0.933414 -106.686 639.448 52.5625 0.764676 58.3255 -1099.84 ENERGY: 335300 6464.6179 12329.7446 5041.4839 258.8090 -113772.5134 1451.4496 1.1148 0.0000 35507.0100 -52718.2837 311.0903 -88225.2937 -52527.6047 310.9611 -12028.6937 179.2531 455886.0263 26.4970 31.9423 SMD 335400 -7.03101 -12.617 2.08497 0 0 -21.1798 PRESSURE: 335400 -11560.9 11.3221 -2.71924 11.3221 -11117.3 136.501 -6.48495 132.434 -13002.8 GPRESSURE: 335400 634.71 21.2901 51.3913 118.815 711.455 133.623 -142.073 71.867 -1219.65 PRESSAVG: 335400 576.975 -117.025 0.67086 -117.025 644.598 86.7755 -1.10923 86.193 -1207.87 GPRESSAVG: 335400 576.316 -108.189 0.0290426 -121.968 641.604 77.4099 -14.6851 92.5183 -1203.72 ENERGY: 335400 6435.9586 12263.8741 5021.4105 260.9631 -113246.8336 1219.4422 1.2910 0.0000 35412.2690 -52631.6250 310.2603 -88043.8940 -52446.3245 311.3628 -11893.6922 42.1708 456407.6821 4.5671 4.7335 SMD 335500 -7.54529 -13.1762 2.18829 0 0 -57.4197 PRESSURE: 335500 -11804.1 -284.843 113.155 -284.843 -11403.9 444.411 109.824 447.849 -14333.6 GPRESSURE: 335500 312.43 -69.1896 79.6639 -150.651 551.571 595.451 192.241 353.805 -1877.68 PRESSAVG: 335500 670.878 -212.618 62.1588 -212.618 795.204 21.94 61.7121 21.1458 -1406.91 GPRESSAVG: 335500 656.187 -219.118 73.1882 -202.549 807.877 39.3375 59.5748 12.3628 -1403.4 ENERGY: 335500 6510.9260 12383.4253 5006.2309 241.7102 -113394.3252 1161.7698 1.7620 0.0000 35365.7822 -52722.7187 309.8530 -88088.5008 -52541.2840 310.6162 -12513.8621 -337.8933 456199.8880 19.7226 20.2208 SMD 335600 -7.63379 -12.6426 2.06204 0 0 -13.9099 PRESSURE: 335600 -11632.9 -231.638 -158.234 -231.638 -10622.3 193.075 -166.122 197.557 -13396 GPRESSURE: 335600 1003.9 -173.044 -167.94 99.8093 1484.28 76.2636 110.998 234.858 -978.202 PRESSAVG: 335600 557.385 -247.217 -61.7611 -247.217 749.58 88.2361 -69.6354 91.3649 -1218.63 GPRESSAVG: 335600 562.544 -246.186 -68.8373 -248.767 750.928 89.1088 -61.0733 86.8578 -1222.92 ENERGY: 335600 6408.5833 12361.7727 5028.9173 264.6342 -113490.7366 1412.8742 1.3835 0.0000 35299.4681 -52713.1033 309.2720 -88012.5714 -52529.3470 311.1461 -11883.7339 503.3258 455201.5568 29.4464 30.1841 SMD 335700 -7.16935 -12.4229 2.14817 0 0 -44.1787 PRESSURE: 335700 -11209.4 72.7371 72.832 72.7371 -11711.3 224.782 67.9985 237.951 -13383.9 GPRESSURE: 335700 846.287 81.0343 24.5735 29.2819 662.754 36.2532 198.604 312 -1114.6 PRESSAVG: 335700 571.232 -74.1899 11.0476 -74.1899 804.265 72.8444 5.90061 80.6176 -1441.45 GPRESSAVG: 335700 569.843 -73.4385 13.8111 -77.4572 797.3 55.9877 11.1569 73.9798 -1447.59 ENERGY: 335700 6449.3344 12292.2040 5045.3774 232.6185 -113585.7519 1384.2487 1.8503 0.0000 35426.4879 -52753.6307 310.3849 -88180.1186 -52570.1623 310.3517 -12101.5109 131.4801 455203.8542 -21.9845 -26.8140 SMD 335800 -7.27875 -12.9951 2.03537 0 0 -5.33943 PRESSURE: 335800 -11137.7 34.3239 -11.7227 34.3239 -11625.1 267.581 -1.473 283.52 -13960.8 GPRESSURE: 335800 825.822 42.6449 30.6445 24.1143 796.07 285.996 -13.9309 92.6308 -1441.9 PRESSAVG: 335800 658.787 -123.348 67.0924 -123.348 680.955 49.0284 71.1721 63.8181 -1364.8 GPRESSAVG: 335800 662.013 -120.124 66.4534 -126.968 678.718 66.2129 49.9113 68.2812 -1364.1 ENERGY: 335800 6427.9200 12306.6451 5060.9094 254.5687 -113504.9466 1284.6464 1.8330 0.0000 35291.8244 -52876.5996 309.2050 -88168.4240 -52691.8432 310.7340 -12241.2232 59.9959 456321.9753 -8.3535 -7.7912 SMD 335900 -7.72988 -12.7448 2.39781 0 0 -131.597 PRESSURE: 335900 -11677.7 -746.098 -54.519 -746.098 -11972.8 388.855 -45.0034 411.234 -13935.9 GPRESSURE: 335900 406.877 -320.879 38.3422 -449.747 163.329 141.208 10.1138 340.839 -1678.25 PRESSAVG: 335900 626.59 -127.148 -57.6916 -127.148 708.571 49.6722 -48.9393 70.8342 -1235.48 GPRESSAVG: 335900 616.018 -123.795 -67.313 -122.742 714.235 39.327 -31.8986 80.0482 -1231.32 ENERGY: 335900 6439.6491 12231.6091 5078.9883 245.4097 -113246.5619 1052.7893 2.8015 0.0000 35269.4004 -52925.9144 309.0086 -88195.3148 -52737.8113 309.7701 -12528.8074 -369.3469 456704.5147 33.2283 32.9786 SMD 336000 -7.43331 -13.2706 1.87058 -0 0 51.2134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 336000 -11007.3 -339.51 -44.9217 -339.51 -11553.7 289.417 -30.9097 292.916 -12981.7 GPRESSURE: 336000 855.027 -114.761 86.0879 -51.3489 570.572 43.2944 84.7449 -8.07164 -1037.09 PRESSAVG: 336000 521.811 -217.536 53.472 -217.536 666.975 99.2178 63.3893 114.418 -1202.89 GPRESSAVG: 336000 532.776 -225.601 66.6524 -214.155 658.955 102.935 46.332 118.579 -1211.58 TIMING: 336000 CPU: 7663.51, 0.0228154/step Wall: 7663.51, 0.0228154/step, 35.8962 hours remaining, 175.964844 MB of memory 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 6352.0816 12280.2121 5013.4710 241.9831 -113260.2530 1250.6278 2.2186 0.0000 35172.0785 -52947.5803 308.1559 -88119.6588 -52757.8425 309.6069 -11847.5661 129.5035 456549.0807 -4.6995 -6.6158 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 -7.44642 -12.7586 1.99651 -0 0 7.11656 PRESSURE: 336100 -11566.8 -398.107 406.412 -398.107 -11936.7 -53.5433 410.458 -46.1396 -13865.5 GPRESSURE: 336100 374.462 -191.208 98.3409 -247.09 516.198 -0.0226966 230.369 -122.926 -1503.61 PRESSAVG: 336100 656.661 -114.765 9.75858 -114.765 609.387 14.1783 16.6218 15.7859 -1255.87 GPRESSAVG: 336100 658.27 -115.893 2.04645 -117.968 615.271 17.6855 26.108 10.4723 -1244.83 ENERGY: 336100 6501.5302 12242.3254 5081.6059 249.9475 -113506.0844 1122.0102 3.2339 0.0000 35360.7890 -52944.6423 309.8092 -88305.4313 -52762.5704 309.3327 -12456.3417 -204.3172 455997.4678 3.3936 9.5702 SMD 336200 -7.80076 -12.8222 2.11607 0 0 -34.7635 PRESSURE: 336200 -11361.2 -274.937 121.495 -274.937 -11831.8 -179.218 131.394 -175.635 -13931.4 GPRESSURE: 336200 606.761 -173.623 79.0752 -128.246 843.253 -86.947 77.0726 -244.225 -1748.24 PRESSAVG: 336200 659.695 -230.486 130.025 -230.486 594.32 46.8055 139.227 51.447 -1301.01 GPRESSAVG: 336200 659.299 -233.06 127.677 -236.159 599.124 57.1278 137.816 40.819 -1306.26 ENERGY: 336200 6370.0242 12337.3336 5006.0685 259.4842 -113294.3292 1179.0062 4.1557 0.0000 35200.2424 -52938.0143 308.4026 -88138.2568 -52747.3510 309.7792 -12374.7889 -99.4079 456356.1316 -15.6647 -15.9456 LDB: ============= START OF LOAD BALANCING ============== 7676.7 LDB: ============== END OF LOAD BALANCING =============== 7676.7 SMD 336300 -8.22755 -13.32 2.01654 0 0 -0.536149 PRESSURE: 336300 -11593.8 -289.229 168.182 -289.229 -11220.1 107.14 179.077 94.951 -13646.4 GPRESSURE: 336300 586.922 -289.174 243.251 -108.502 736.405 -5.76561 208.608 -37.5716 -1376.73 PRESSAVG: 336300 581.664 -190.402 178.273 -190.402 722.757 42.722 190.667 39.7446 -1197.52 GPRESSAVG: 336300 577.42 -197.035 173.005 -186.21 713.078 14.524 185.767 47.989 -1193.7 ENERGY: 336300 6409.8819 12283.6310 5049.7811 239.8097 -113314.8206 1247.8214 5.3646 0.0000 35146.3061 -52932.2247 307.9301 -88078.5308 -52750.4010 309.2044 -12153.4349 -17.8019 456783.9506 35.6352 32.2646 LDB: ============= START OF LOAD BALANCING ============== 7678.98 LDB: TIME 7678.98 LOAD: AVG 1.56367 MAX 1.62868 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28509 LDB: TIME 7678.98 LOAD: AVG 1.56367 MAX 1.62868 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28509 LDB: ============== END OF LOAD BALANCING =============== 7678.99 SMD 336400 -7.81468 -13.0938 2.44568 0 0 -149.962 PRESSURE: 336400 -11365.5 -357.165 87.2923 -357.165 -11521.5 -29.2686 88.1846 -41.595 -13644.4 GPRESSURE: 336400 1052.85 -203.65 -11.7072 -64.8968 864.639 -74.8699 9.5771 -138.468 -1384.78 PRESSAVG: 336400 679.726 -150.816 31.7612 -150.816 711.388 -15.9212 38.7174 -28.291 -1467.27 GPRESSAVG: 336400 680.46 -139.041 40.7246 -154.183 712.882 -4.11507 48.1712 -29.0237 -1462.7 ENERGY: 336400 6408.5958 12196.7675 5092.5153 246.7505 -113584.1318 1403.2443 3.0344 0.0000 35234.9152 -52998.3088 308.7064 -88233.2240 -52812.0231 309.3608 -12177.1619 177.5702 455477.6722 -25.3856 -23.1184 SMD 336500 -7.92062 -13.0827 2.82754 0 0 -282.967 PRESSURE: 336500 -12002.9 233.238 -24.7302 233.238 -11214.3 71.3489 -17.1838 66.9051 -13396.3 GPRESSURE: 336500 432.546 -83.633 -30.1257 130.322 1076.16 30.2276 -97.7947 -29.882 -1232.33 PRESSAVG: 336500 669.934 -168.932 156.647 -168.932 635.241 -13.2161 162.091 -23.7997 -1324.55 GPRESSAVG: 336500 673.577 -158.582 153.925 -170.582 635.295 -10.7967 161.236 -21.0236 -1330.92 ENERGY: 336500 6467.4473 12261.4709 5035.1884 244.7512 -113640.5368 1401.6173 2.8235 0.0000 35213.3041 -53013.9342 308.5171 -88227.2382 -52832.9951 309.4900 -12204.4820 92.1258 455767.3617 -6.4571 -7.3501 SMD 336600 -8.27443 -12.804 2.60932 0 0 -207.506 PRESSURE: 336600 -11793.1 18.4077 210.518 18.4077 -11326.8 -208.924 215.874 -201.451 -13569.1 GPRESSURE: 336600 731.86 -214.986 155.348 49.7996 791.267 -135.093 292.076 -53.6279 -1359.96 PRESSAVG: 336600 631.781 -175.191 31.2604 -175.191 679.006 -99.6262 39.2778 -95.8111 -1290.55 GPRESSAVG: 336600 626.348 -185.062 41.4723 -181.313 680.698 -92.7303 37.8555 -110.93 -1294.81 ENERGY: 336600 6450.3727 12208.0435 5026.1651 254.6035 -113371.7861 1141.9040 1.0548 0.0000 35359.7591 -52929.8835 309.8002 -88289.6426 -52747.8553 309.4576 -12229.6807 54.3882 455558.5391 6.7453 4.0777 SMD 336700 -8.56789 -12.5521 2.34104 0 0 -114.653 PRESSURE: 336700 -11835.3 -35.3089 -69.3555 -35.3089 -11835.2 -16.8834 -65.1823 -11.4478 -13413.7 GPRESSURE: 336700 381.304 52.8453 -37.6775 -128.857 53.0401 -52.0692 62.3909 45.2036 -1361.35 PRESSAVG: 336700 542.814 -147.465 114.712 -147.465 715.791 -13.7248 118.041 -9.39987 -1299.38 GPRESSAVG: 336700 549.133 -142.847 103.94 -140.243 712.029 -19.3562 123.681 -1.52321 -1290.93 ENERGY: 336700 6412.4392 12322.8111 5061.5099 253.3955 -113105.8226 948.3426 1.1861 0.0000 35155.3618 -52950.7765 308.0094 -88106.1382 -52768.0813 309.4644 -12361.3858 -309.0016 455957.4069 -13.5901 -9.9237 SMD 336800 -8.35957 -12.524 2.74448 0 0 -255.154 PRESSURE: 336800 -10964.7 -132.145 42.3368 -132.145 -11361.2 1.96878 51.0888 9.64798 -13269 GPRESSURE: 336800 1142.72 -167.327 242.289 -180.891 789.888 15.2266 126.187 76.6215 -1181.79 PRESSAVG: 336800 656.489 -106.38 51.1899 -106.38 769.21 -4.48184 55.7437 2.40868 -1460.55 GPRESSAVG: 336800 652.013 -119.474 58.7099 -106.418 764.644 -16.7951 50.2904 3.4454 -1462.42 ENERGY: 336800 6397.7116 12225.9216 5000.4520 255.9362 -113237.5213 1153.0828 2.3874 0.0000 35305.0904 -52896.9393 309.3212 -88202.0297 -52718.3261 309.5197 -11864.9882 250.2725 455919.8901 -11.6167 -15.2558 SMD 336900 -8.48844 -12.7388 2.47351 0 0 -161.37 PRESSURE: 336900 -12188 51.8681 58.6396 51.8681 -11459.7 -22.1711 62.6377 -17.5826 -13668.2 GPRESSURE: 336900 117.44 -56.9328 82.7134 -33.7906 716.852 -31.0424 260.276 -116.981 -1524.32 PRESSAVG: 336900 644.516 -79.7121 -70.436 -79.7121 811.576 -25.6525 -64.727 -20.5466 -1484.06 GPRESSAVG: 336900 649.971 -71.9913 -78.2538 -81.0187 821.711 -20.3648 -57.829 -21.688 -1486.02 ENERGY: 336900 6494.8156 12365.4931 5027.7157 248.8127 -113444.8869 1154.8553 1.9342 0.0000 35225.9529 -52925.3074 308.6279 -88151.2603 -52745.9942 310.5791 -12438.6234 -230.0088 455375.8175 -9.3220 -4.7783 SMD 337000 -8.16638 -12.7867 2.59874 0 0 -205.221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 337000 -12166.1 24.8476 -93.8773 24.8476 -11202.2 -15.5067 -93.0985 -19.3504 -13836.5 GPRESSURE: 337000 1.02939 -68.0981 36.9948 -65.0966 908.297 23.0013 44.9201 -103.486 -1566.65 PRESSAVG: 337000 645.173 -85.2642 97.1401 -85.2642 818.594 -192.056 98.7955 -192.329 -1391.41 GPRESSAVG: 337000 642.564 -85.9665 101.285 -80.7237 819.306 -187.777 95.8376 -200.605 -1393.79 TIMING: 337000 CPU: 7686.31, 0.0228026/step Wall: 7686.31, 0.0228026/step, 35.8697 hours remaining, 175.964844 MB of memory 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 6382.9434 12108.4031 5017.0245 241.9398 -113039.2384 953.3804 1.2890 0.0000 35387.1027 -52947.1556 310.0398 -88334.2583 -52752.2021 309.7532 -12401.6083 -219.1069 455201.0263 24.1178 22.6920 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 -7.48413 -13.0671 2.5602 0 0 -192.179 PRESSURE: 337100 -11609.5 262.194 -47.0177 262.194 -11480.3 176.342 -42.9601 179.911 -13301.1 GPRESSURE: 337100 676.975 34.4686 134.659 80.0763 1042.37 193.824 -22.6724 332.962 -1023.26 PRESSAVG: 337100 575.213 41.5297 58.3336 41.5297 779.703 -18.7413 62.4492 -18.9339 -1353.39 GPRESSAVG: 337100 580.284 42.0263 57.5321 31.6796 773.744 -24.1937 57.947 -9.46621 -1350.55 ENERGY: 337100 6408.4573 12269.3504 5033.3849 265.2388 -113166.1565 1041.7432 2.6231 0.0000 35191.3171 -52954.0416 308.3244 -88145.3587 -52766.8391 309.3683 -12130.3406 232.0286 454057.0384 0.5077 1.1604 SMD 337200 -7.71052 -13.0387 2.39805 0 0 -136.195 PRESSURE: 337200 -11638.5 80.6327 37.8464 80.6327 -11413.5 -266.235 42.4286 -258.772 -13107.6 GPRESSURE: 337200 758.446 37.7558 61.3737 -151.393 892.696 -102.668 56.433 -203.722 -907.398 PRESSAVG: 337200 638.006 136.079 -6.1414 136.079 706.24 -152.006 -4.9974 -148.174 -1328.03 GPRESSAVG: 337200 637.073 144.522 -3.41646 126.934 700.184 -134.272 -7.92787 -141.579 -1324.53 ENERGY: 337200 6412.0929 12365.2039 5017.7847 246.6735 -113066.9455 997.6838 1.9194 0.0000 35114.3402 -52911.2471 307.6500 -88025.5873 -52724.1737 309.9852 -12053.2315 247.9148 454788.7544 5.4060 4.2419 SMD 337300 -7.82151 -12.8427 2.18047 0 0 -60.9571 PRESSURE: 337300 -11644.4 -223.478 190.835 -223.478 -12089.8 158.865 197.441 157.534 -13686.7 GPRESSURE: 337300 559.703 -334.782 -92.0046 -232.474 136.895 108.038 -83.4164 62.978 -1583.91 PRESSAVG: 337300 728.069 -103.912 125.253 -103.912 624.398 -65.6436 127.208 -59.976 -1375.27 GPRESSAVG: 337300 721.299 -101.864 114.056 -95.0129 626.718 -75.6838 123.817 -61.7396 -1381.3 ENERGY: 337300 6415.1131 12267.7060 5000.7263 239.9573 -112944.3930 940.0005 1.9900 0.0000 35126.8511 -52952.0486 307.7596 -88078.8997 -52759.5676 310.1496 -12473.6379 -295.7719 455187.2769 -7.5996 -11.0959 SMD 337400 -7.39228 -13.1039 2.20136 0 0 -68.563 PRESSURE: 337400 -11332 107.713 144.24 107.713 -12060.7 -330.44 157.137 -338.086 -13648.7 GPRESSURE: 337400 707.225 -33.0596 30.4746 0.950891 104.278 -194.298 -124.913 -240.365 -1603.52 PRESSAVG: 337400 655.099 -77.9935 -3.07336 -77.9935 606.852 -50.6879 4.30681 -51.7792 -1253.45 GPRESSAVG: 337400 652.264 -84.6556 8.47519 -67.2514 607.453 -49.259 11.0848 -61.1898 -1241.24 ENERGY: 337400 6489.4407 12168.7025 5043.7309 252.7300 -113069.3426 1055.4089 2.4556 0.0000 35143.6419 -52913.2321 307.9067 -88056.8740 -52729.5758 309.0941 -12347.1281 -264.0057 455416.0405 2.8331 6.1606 SMD 337500 -7.63976 -12.845 2.56548 0 0 -195.402 PRESSURE: 337500 -11261.7 -106.72 -159.535 -106.72 -11804.8 -129.538 -155.352 -135.807 -13681.7 GPRESSURE: 337500 789.182 -151.9 -77.3826 -147.435 363.875 -233.361 75.2212 -22.8709 -1552.56 PRESSAVG: 337500 700.136 -29.6091 27.5421 -29.6091 501.512 -43.9479 35.0639 -51.6671 -1204.93 GPRESSAVG: 337500 709.855 -27.043 31.4263 -38.7762 495.27 -47.7507 32.8617 -40.601 -1208.37 ENERGY: 337500 6449.1329 12157.0147 5036.9164 241.1249 -113172.4991 994.1483 1.7653 0.0000 35295.1945 -52997.2019 309.2345 -88292.3964 -52807.4190 309.0397 -12249.4060 -133.1671 455431.0716 -1.0925 -1.0811 SMD 337600 -8.22757 -13.2506 2.55091 0 0 -190.69 PRESSURE: 337600 -11856.6 -84.6375 -342.226 -84.6375 -11773 -254.483 -342.22 -260.698 -13957 GPRESSURE: 337600 399.661 -54.8762 -140.643 -180.023 305.023 -245.944 -79.4956 -173.669 -1715.9 PRESSAVG: 337600 703.561 -3.68718 -81.5233 -3.68718 514.689 -155.611 -81.6715 -162.918 -1258.3 GPRESSAVG: 337600 698.874 -14.7291 -85.112 -3.77791 515.447 -156.635 -80.6916 -165.356 -1261.31 ENERGY: 337600 6371.8958 12202.9191 5071.4159 235.8597 -113251.5830 1122.9435 2.2817 0.0000 35218.6398 -53025.6276 308.5638 -88244.2673 -52839.1146 309.6972 -12528.8991 -337.0724 456508.9505 -13.3496 -15.6622 SMD 337700 -7.83661 -12.997 2.73643 0 0 -255.485 PRESSURE: 337700 -11460.4 248.958 -52.9656 248.958 -11118.7 -248.559 -60.9387 -253.797 -13411.1 GPRESSURE: 337700 962.002 -44.9959 151.988 84.4296 767.076 -91.9271 -17.7074 -53.0057 -1031.92 PRESSAVG: 337700 638.613 -6.46164 93.3509 -6.46164 648.464 -84.8529 88.5359 -90.0938 -1276.11 GPRESSAVG: 337700 638.09 -3.15054 84.4932 -8.83113 650.737 -80.3531 88.1856 -82.2962 -1279.74 ENERGY: 337700 6419.9389 12205.6241 5024.5861 241.9133 -113510.3209 1416.1300 3.8869 0.0000 35210.7231 -52987.5186 308.4945 -88198.2417 -52806.2124 308.5996 -11996.7076 232.3872 456153.9759 3.6569 3.0280 SMD 337800 -8.21856 -13.3435 2.16012 0 0 -55.6263 PRESSURE: 337800 -11724.7 -255.192 79.1161 -255.192 -11254.8 -275.819 80.1129 -290.594 -13597.9 GPRESSURE: 337800 639.892 -334.673 100.057 -314.94 717.755 -191.22 113.969 -307.159 -1237.09 PRESSAVG: 337800 645.197 -33.556 23.4692 -33.556 570.42 -185.801 21.8628 -194.529 -1137.73 GPRESSAVG: 337800 644.776 -32.1497 33.3057 -30.3315 584.598 -195.996 16.9306 -195.769 -1136.04 ENERGY: 337800 6349.4101 12282.6774 4953.4472 236.5129 -113325.5597 1246.4677 2.4948 0.0000 35170.7566 -53083.7930 308.1443 -88254.5495 -52893.0457 308.8121 -12192.4903 40.1864 455822.4826 25.9624 31.1119 SMD 337900 -7.62417 -13.0602 2.25887 0 0 -90.2787 PRESSURE: 337900 -11483.2 314.368 -108.587 314.368 -11948.5 -4.71577 -109.414 -15.9899 -13273.1 GPRESSURE: 337900 683.783 10.1096 -158.096 223.843 541.166 -9.35681 -126.895 -19.2936 -1252.85 PRESSAVG: 337900 606.278 -20.3249 7.90882 -20.3249 518.354 -193.174 6.25551 -206.204 -1115.83 GPRESSAVG: 337900 601.062 -23.7419 4.99272 -21.8076 527.42 -178.045 12.1786 -209.925 -1120.39 ENERGY: 337900 6262.4229 12243.6775 4978.1203 252.4569 -113084.3150 980.6813 2.2094 0.0000 35198.4387 -53166.3079 308.3868 -88364.7466 -52981.9322 309.6181 -12234.9096 -9.2989 455778.6383 2.9333 2.6976 SMD 338000 -7.2404 -12.8 2.16573 0 0 -58.2692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 338000 -11421.5 113.827 51.8059 113.827 -11718 -391.986 54.1719 -411.959 -13394.9 GPRESSURE: 338000 903.702 57.0621 -13.4074 -19.847 1111.05 -235.615 117.04 -332.693 -1054.55 PRESSAVG: 338000 601.155 6.85707 -51.6719 6.85707 567.353 -64.3952 -44.4149 -84.115 -1153.79 GPRESSAVG: 338000 603.735 8.98562 -39.0417 13.6961 555.214 -71.9254 -45.2764 -73.8889 -1152.2 TIMING: 338000 CPU: 7709.26, 0.0229539/step Wall: 7709.26, 0.0229539/step, 36.1014 hours remaining, 175.964844 MB of memory 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 6345.0807 12185.1628 4970.5798 249.5283 -113216.0528 1256.8099 2.9432 0.0000 35079.8487 -53126.0994 307.3478 -88205.9481 -52944.9265 308.2600 -12178.1181 320.0644 455528.5159 4.9068 2.2496 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 -7.45994 -12.9802 2.03423 0 0 -12.935 PRESSURE: 338100 -11835.2 140.434 72.6505 140.434 -12551.9 140.16 71.9395 116.691 -14039.1 GPRESSURE: 338100 121.317 296.661 300.618 261.563 40.7572 21.8734 119.329 93.5884 -1816.97 PRESSAVG: 338100 637.02 30.8342 11.8562 30.8342 586.532 -123.246 12.2753 -143.236 -1227.53 GPRESSAVG: 338100 636.124 32.262 -0.829128 24.4706 575.082 -120.941 13.0883 -155.465 -1214.78 ENERGY: 338100 6359.8242 12188.6512 5042.9540 252.0428 -113141.5778 1048.2210 1.9307 0.0000 35208.8629 -53039.0912 308.4782 -88247.9541 -52850.1463 307.8946 -12808.7330 -551.6307 456027.0741 -1.3270 -1.1931 SMD 338200 -7.34274 -12.9333 2.00031 0 0 -1.49798 PRESSURE: 338200 -11354 -224.708 -357.623 -224.708 -11233.6 215.718 -359.098 201.977 -12646.6 GPRESSURE: 338200 697.468 124.086 0.00454626 33.9293 919.305 118.217 -177.319 202.381 -497.693 PRESSAVG: 338200 670.781 -5.9627 -32.1769 -5.9627 558.52 6.60405 -32.5433 -12.4683 -1165.09 GPRESSAVG: 338200 664.044 1.31758 -29.1736 -4.23604 562.9 7.23781 -37.8552 -8.54563 -1175.73 ENERGY: 338200 6274.8295 12315.4537 4963.9087 244.7754 -113485.6277 1321.0640 2.1191 0.0000 35407.4655 -52956.0118 310.2182 -88363.4773 -52769.5769 309.1770 -11744.7417 373.0270 455047.6174 21.4041 17.0729 SMD 338300 -7.44992 -13.0083 2.61141 0 0 -214.137 PRESSURE: 338300 -11456.2 133.683 -122.078 133.683 -11661.1 137.532 -122.904 124.965 -13215.9 GPRESSURE: 338300 796.023 -111.077 77.3696 139.93 710.237 120.26 -54.0221 148.115 -1019.1 PRESSAVG: 338300 565.283 -43.2227 20.8699 -43.2227 655.237 56.2391 23.5217 41.1068 -1149.2 GPRESSAVG: 338300 577.297 -57.1218 16.0256 -39.248 653.322 52.2606 27.3176 31.3037 -1151.1 ENERGY: 338300 6387.0738 12188.3694 4978.7705 247.4283 -113312.2988 1373.0947 2.5654 0.0000 35240.2792 -52894.7175 308.7534 -88134.9967 -52710.7981 309.1649 -12111.0674 162.3871 456164.3813 23.7730 26.5061 SMD 338400 -7.59504 -13.087 2.43766 0 0 -154.126 PRESSURE: 338400 -11343.3 -144.792 -137.387 -144.792 -12023.2 0.298885 -139.007 -12.7349 -13706.4 GPRESSURE: 338400 699.233 -149.896 -160.355 -112.025 193.672 102.462 -143.973 20.2524 -1490.68 PRESSAVG: 338400 490.727 -43.2082 -35.9663 -43.2082 541.765 -10.9531 -35.8982 -23.7497 -1113.46 GPRESSAVG: 338400 488.921 -41.4397 -37.2767 -47.5298 556.116 -16.7263 -43.0562 -11.462 -1115.85 ENERGY: 338400 6434.4174 12200.7831 4968.3986 260.7319 -113054.4874 972.7039 2.1987 0.0000 35254.6943 -52960.5594 308.8797 -88215.2538 -52774.1466 308.9574 -12357.6375 -199.2578 457284.2606 -26.9902 -23.6051 SMD 338500 -7.52057 -12.4503 2.51178 0 0 -180.223 PRESSURE: 338500 -11880.8 184.311 152.32 184.311 -10939.5 -222.594 147.985 -232.139 -12975.4 GPRESSURE: 338500 638.953 15.731 -141.199 13.0895 1099.88 -146.194 -75.8019 -160.945 -1080.87 PRESSAVG: 338500 536.789 -21.2274 -121.936 -21.2274 576.117 -84.9468 -127.854 -98.0666 -1114.37 GPRESSAVG: 338500 534.724 -23.5991 -114.821 -15.2074 565.162 -75.9572 -123.308 -104.753 -1113.85 ENERGY: 338500 6391.5514 12220.5753 4975.0898 242.4156 -113276.6413 1122.4661 1.3633 0.0000 35253.1658 -53070.0140 308.8663 -88323.1798 -52882.6269 308.9502 -11931.9121 219.3209 456574.5707 -0.4896 -4.6557 SMD 338600 -7.77725 -12.454 2.60436 0 0 -212.73 PRESSURE: 338600 -12560.9 -168.542 -102.341 -168.542 -11942.9 -312.06 -97.1776 -329.525 -13945.7 GPRESSURE: 338600 -75.5228 -134.025 -70.6312 -342.67 196.957 -77.0019 76.5656 -190.376 -1815.71 PRESSAVG: 338600 534.408 -78.1136 -34.8674 -78.1136 677.761 -69.1013 -36.75 -84.4526 -1208.99 GPRESSAVG: 338600 539.606 -72.4579 -49.2127 -86.226 678.309 -65.5051 -31.0934 -82.5472 -1205.25 ENERGY: 338600 6449.6487 12216.3693 4994.9084 259.8940 -113132.2827 1080.4488 2.3871 0.0000 35142.7600 -52985.8665 307.8990 -88128.6265 -52796.6141 308.8785 -12816.4987 -564.7599 457578.1041 1.0601 4.2227 SMD 338700 -7.51616 -12.5782 2.15417 0 0 -56.6849 PRESSURE: 338700 -11452.1 -162.268 -239.113 -162.268 -11683.5 161.792 -239.088 141.624 -12638 GPRESSURE: 338700 649.252 -170.165 -46.3662 -114.307 549.212 138.313 63.139 34.7941 -835.543 PRESSAVG: 338700 595.116 -64.4312 2.2498 -64.4312 564.072 -110.327 4.2042 -125.625 -1196.59 GPRESSAVG: 338700 595.995 -57.8855 22.8975 -60.4981 564.948 -108.848 -3.21275 -122.631 -1196.95 ENERGY: 338700 6400.1391 12206.1188 5020.4471 254.4564 -113276.5708 1219.6007 2.1541 0.0000 35114.3565 -53059.2980 307.6502 -88173.6545 -52873.2006 309.1600 -11924.5304 120.9740 456522.8337 -12.4671 -12.0026 SMD 338800 -7.22094 -12.6303 2.87948 0 0 -309.002 PRESSURE: 338800 -11745.4 -464.488 73.2283 -464.488 -11611.3 211.975 63.7588 203.331 -14198 GPRESSURE: 338800 580.363 -186.337 214.293 -313.184 348.726 163.648 254.185 78.5029 -1705.21 PRESSAVG: 338800 680.347 -189.698 12.1043 -189.698 600.702 50.3877 7.4707 37.4243 -1270.49 GPRESSAVG: 338800 667.5 -199.756 -0.977186 -188.811 598.716 44.2038 11.7367 34.5877 -1268.47 ENERGY: 338800 6387.5036 12194.9971 5011.1564 231.1056 -113188.4439 1099.9706 1.8293 0.0000 35165.8425 -53096.0388 308.1012 -88261.8813 -52906.3521 309.3525 -12518.2387 -258.7063 456533.6363 3.5209 -0.7505 SMD 338900 -7.28973 -12.6401 2.9319 0 0 -327.558 PRESSURE: 338900 -12179.9 -336.925 448.136 -336.925 -11951.6 263.435 451.552 251.91 -13771.7 GPRESSURE: 338900 298.043 -49.5782 422.956 -177.374 231.104 139.156 415.514 199.687 -1779.04 PRESSAVG: 338900 670.7 -37.362 132.87 -37.362 592.412 78.5554 130.707 60.1903 -1242.96 GPRESSAVG: 338900 676.385 -35.6832 132.078 -36.9813 597.035 74.9606 132.78 61.2773 -1243.25 ENERGY: 338900 6407.4429 12192.2260 5067.4173 247.6164 -113434.4250 1093.2958 1.0607 0.0000 35344.4296 -53080.9364 309.6659 -88425.3660 -52890.3062 308.9879 -12634.4210 -416.6310 455893.2792 6.7169 10.0556 SMD 339000 -7.16244 -12.685 3.00777 0 0 -354.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 339000 -11296.9 -260.511 142.78 -260.511 -10692.9 -181.405 150.152 -189.078 -12509 GPRESSURE: 339000 1119.43 -126.357 135.766 -206.558 1314.04 -124.602 294.32 -141.302 -741.581 PRESSAVG: 339000 628.37 -42.5847 105.758 -42.5847 561.865 -22.5287 110.401 -27.2148 -1294.73 GPRESSAVG: 339000 636.339 -39.5272 112.4 -40.5376 563.597 -13.0706 104.465 -27.3994 -1302.07 TIMING: 339000 CPU: 7732.15, 0.022885/step Wall: 7732.15, 0.022885/step, 35.9867 hours remaining, 175.964844 MB of memory 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 6381.3696 12151.6968 5115.7576 233.7995 -113401.8775 1228.6515 2.0556 0.0000 35221.6253 -53066.9215 308.5900 -88288.5468 -52881.5904 308.5899 -11499.6137 563.9620 455153.5365 -34.8306 -34.0436 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 -7.51007 -12.6866 2.07379 0 0 -30.1493 PRESSURE: 339100 -12021.9 15.6568 -146.978 15.6568 -12318.2 217.164 -149.201 201.263 -13855.7 GPRESSURE: 339100 410.389 161.498 -72.5562 -32.0998 -38.1525 329.795 11.1419 404.587 -1498.1 PRESSAVG: 339100 661.008 -40.6606 11.8584 -40.6606 538.119 86.3857 23.6024 69.9995 -1196.87 GPRESSAVG: 339100 656.075 -42.1577 3.41304 -41.1435 540.05 86.7479 42.8198 67.9882 -1189.37 ENERGY: 339100 6372.6635 12179.9963 5014.4741 247.8987 -113060.1906 938.5745 2.5924 0.0000 35251.6553 -53052.3357 308.8531 -88303.9911 -52860.8545 309.2029 -12731.8996 -375.2864 455814.2137 0.7538 2.2534 SMD 339200 -7.66144 -13.1078 2.22601 0 0 -83.3779 PRESSURE: 339200 -11614.9 -275.446 116.602 -275.446 -11492.9 -160.01 120.184 -170.935 -13375.2 GPRESSURE: 339200 726.106 -145.218 82.774 -115.513 837.602 23.332 131.085 118.756 -1130.01 PRESSAVG: 339200 669.562 -16.6896 29.1279 -16.6896 651.458 -63.9229 27.289 -79.9799 -1231.41 GPRESSAVG: 339200 663.93 -3.09522 42.9451 -23.701 650.734 -67.8278 16.0633 -76.2916 -1229.98 ENERGY: 339200 6364.6553 12234.6052 5025.7567 249.5872 -113173.4056 1013.2651 1.9597 0.0000 35263.0964 -53020.4801 308.9533 -88283.5764 -52833.0459 309.2912 -12160.9751 144.5653 456163.2976 29.8714 28.2276 SMD 339300 -7.65684 -13.0224 2.60139 0 0 -214.13 PRESSURE: 339300 -11826.2 -104.426 -5.08452 -104.426 -11878.5 20.6264 -1.69977 17.8704 -13474.2 GPRESSURE: 339300 375.984 -177.611 96.2703 -103.309 314.591 197.896 -72.6775 65.8464 -1383.81 PRESSAVG: 339300 709.517 -87.7803 54.387 -87.7803 646.267 -2.64379 60.2337 -10.9464 -1256.33 GPRESSAVG: 339300 708.669 -110.008 41.4254 -75.894 648.128 -3.27255 55.323 -15.8864 -1256.36 ENERGY: 339300 6518.9373 12344.5174 4976.1877 254.8484 -113165.7691 963.9320 1.6445 0.0000 35170.7585 -52934.9433 308.1443 -88105.7018 -52753.6667 309.2486 -12392.9649 -231.0777 456226.9806 33.1523 33.4793 SMD 339400 -7.51235 -13.0337 2.48854 0 0 -175.275 PRESSURE: 339400 -10936.3 256.226 -17.6562 256.226 -12050.4 -496.612 -10.7107 -501.361 -13403.4 GPRESSURE: 339400 1124.16 82.8683 -198.97 166.267 599.729 -413.72 -16.4935 -306.285 -1216.59 PRESSAVG: 339400 624.999 -16.5769 -34.6519 -16.5769 503.907 -44.5005 -29.1945 -47.5282 -1232.94 GPRESSAVG: 339400 631.658 -6.79644 -31.2712 -31.9952 499.991 -50.0755 -32.6553 -39.7949 -1230.78 ENERGY: 339400 6393.4731 12307.0757 5019.5704 247.6770 -113350.2625 1290.0046 1.4299 0.0000 35086.8662 -53004.1656 307.4093 -88091.0318 -52822.2648 309.1794 -12130.0343 169.0994 456129.2143 -34.6778 -33.0421 SMD 339500 -7.39303 -12.8498 2.20101 0 0 -75.7355 PRESSURE: 339500 -11307.1 133.312 156.846 133.312 -11922.1 -148.328 156.219 -155.922 -13393.7 GPRESSURE: 339500 782.458 102.753 130.429 143.659 669.895 59.0866 67.8248 -56.6154 -1202.8 PRESSAVG: 339500 704.388 27.6634 45.2769 27.6634 520.854 -62.3967 48.9415 -74.4173 -1148.08 GPRESSAVG: 339500 707.012 19.2661 46.3586 39.2199 518.852 -62.3394 42.0688 -77.465 -1153.61 ENERGY: 339500 6404.7075 12335.1747 5026.4538 241.1386 -113635.1535 1402.2617 1.8117 0.0000 35090.7278 -53132.8777 307.4431 -88223.6056 -52944.2568 309.1140 -12207.6542 83.1833 456504.6582 25.7192 24.0834 SMD 339600 -7.44142 -13.215 2.72429 0 0 -257.868 PRESSURE: 339600 -11367.7 159.582 -60.4827 159.582 -12039.2 -295.025 -44.712 -304.83 -13342.9 GPRESSURE: 339600 709.328 -77.3366 2.10629 -2.74081 397.997 -120.767 -74.4022 -270.717 -1287.27 PRESSAVG: 339600 686.891 52.4707 -77.0984 52.4707 615.046 -138.386 -70.5126 -141.093 -1295.08 GPRESSAVG: 339600 679.198 53.8992 -77.2696 40.9106 612.955 -122.821 -50.1785 -148.93 -1300.53 ENERGY: 339600 6429.5144 12294.9403 4955.4886 240.2187 -113176.7659 1155.5024 1.4413 0.0000 35004.8627 -53094.7974 306.6908 -88099.6601 -52910.4995 309.0029 -12249.9381 -59.9811 457077.3566 2.2868 -2.7941 SMD 339700 -7.6455 -12.8805 2.23637 0 0 -88.7159 PRESSURE: 339700 -11515.4 177.983 17.4291 177.983 -11440.2 251.237 9.6673 252.794 -13009.1 GPRESSURE: 339700 693.495 -16.467 -162.745 164.288 863.277 307.521 14.6288 246.763 -1104.74 PRESSAVG: 339700 652.689 -103.288 -1.08871 -103.288 513.261 -80.3784 -3.24177 -77.5894 -1157.35 GPRESSAVG: 339700 662.411 -98.6514 -1.37635 -90.9643 509.609 -93.0849 -7.14659 -74.7645 -1153.28 ENERGY: 339700 6462.7641 12251.6128 4967.7444 242.1707 -113383.1103 1282.5230 1.1290 0.0000 35122.5919 -53052.5743 307.7223 -88175.1662 -52867.2685 308.8271 -11988.2219 150.6770 456421.8095 2.8665 6.2483 SMD 339800 -7.39227 -12.9137 2.09591 0 0 -40.2674 PRESSURE: 339800 -11653.2 151.793 -42.484 151.793 -12231.3 70.2714 -41.7875 69.5147 -13828.2 GPRESSURE: 339800 450.442 83.4772 -35.5734 -164.564 88.7036 109.568 -260.415 163.061 -1862.48 PRESSAVG: 339800 774.095 -62.1982 9.0908 -62.1982 511.152 49.6577 3.61225 46.1239 -1187.92 GPRESSAVG: 339800 769.954 -53.9044 15.0457 -75.095 513.098 55.8353 -4.56162 44.0791 -1192.3 ENERGY: 339800 6542.6290 12288.2140 5006.4285 248.6525 -113234.8684 921.4474 1.5348 0.0000 35181.5523 -53044.4098 308.2389 -88225.9621 -52856.2278 309.4473 -12570.8772 -441.1129 456359.8819 32.4432 30.2521 SMD 339900 -7.49651 -12.671 2.4522 0 0 -164.388 PRESSURE: 339900 -11760.7 -206.181 -84.6086 -206.181 -11669.1 134.886 -81.6082 138.551 -13682.4 GPRESSURE: 339900 405.305 -193.261 -233.818 -64.6759 341.83 355.763 -216.756 211.573 -1684.08 PRESSAVG: 339900 659.918 9.80484 81.0761 9.80484 519.7 115.263 84.0883 116.522 -1277.11 GPRESSAVG: 339900 660.106 12.2898 70.0968 8.76773 520.467 112.893 88.466 129.382 -1271.37 ENERGY: 339900 6478.1300 12322.8431 5031.0231 226.8606 -113240.5601 993.4798 1.9633 0.0000 35168.1938 -53018.0665 308.1218 -88186.2603 -52826.7217 309.4601 -12370.7587 -312.3167 456182.1877 -32.4960 -30.2662 SMDTITLE: TS CURRENT_POSITION FORCE SMD 340000 -7.78207 -12.7439 2.43637 0 0 -159.237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 340000 -12022.7 74.2215 155.849 74.2215 -11395.6 -19.5731 161.7 -15.4968 -12896.4 GPRESSURE: 340000 327.396 -79.1513 100.061 66.4714 883.975 57.6508 -90.7543 39.3049 -939.84 PRESSAVG: 340000 598.007 3.44111 134.219 3.44111 617.005 -26.9622 140.792 -23.3431 -1168.65 GPRESSAVG: 340000 595.28 -15.4718 132.713 16.6162 625.15 -24.2186 132.261 -32.761 -1168.64 TIMING: 340000 CPU: 7755.08, 0.0229363/step Wall: 7755.08, 0.0229363/step, 36.061 hours remaining, 175.964844 MB of memory 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 6395.4859 12149.6934 4972.6474 268.7235 -113347.0188 1302.8619 2.1984 0.0000 35256.5222 -52998.8862 308.8957 -88255.4084 -52809.9619 309.1611 -12104.8659 90.5101 455790.8067 15.4526 17.2637 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 -7.80135 -12.7907 2.5778 0 0 -208.715 PRESSURE: 340100 -12200.4 98.4424 -59.2852 98.4424 -12512.4 -378.653 -59.0248 -376.413 -13424.7 GPRESSURE: 340100 338.986 65.065 224.711 135.31 176.582 -400.666 -56.1748 -264.359 -1168.71 PRESSAVG: 340100 562.804 -50.7026 182.518 -50.7026 471.086 -1.59156 185.957 -2.34094 -1089.2 GPRESSAVG: 340100 570.071 -50.8004 184.473 -51.6536 469.138 -11.8095 204.493 -7.60085 -1091.08 ENERGY: 340100 6517.6337 12372.9818 5054.0773 261.4221 -113262.4370 1100.7314 1.9232 0.0000 35063.2590 -52890.4086 307.2025 -87953.6676 -52707.6071 309.6692 -12712.5057 -217.7126 455970.1981 -18.4382 -17.2890 SMD 340200 -7.7292 -12.6554 2.57177 0 0 -206.969 PRESSURE: 340200 -11363.4 -163.968 423.963 -163.968 -11835.7 -290.349 411.577 -276.815 -13207.6 GPRESSURE: 340200 880.014 93.8528 337.424 61.6013 702.318 -65.1619 250.232 -192.849 -1038.88 PRESSAVG: 340200 626.012 -64.1311 161.639 -64.1311 486.35 -46.0206 153.748 -37.3083 -1014.24 GPRESSAVG: 340200 616.759 -58.2758 168.336 -65.6909 486.375 -46.324 131.54 -27.0865 -1016.15 ENERGY: 340200 6462.1753 12317.3008 5023.5136 262.1359 -113556.4954 1328.7373 2.0283 0.0000 35215.0031 -52945.6011 308.5320 -88160.6042 -52767.0719 309.8263 -12135.5387 181.1502 455430.6858 32.7079 28.9945 LDB: ============= START OF LOAD BALANCING ============== 7768.32 LDB: ============== END OF LOAD BALANCING =============== 7768.32 SMD 340300 -7.85231 -12.6686 2.31146 0 0 -116.885 PRESSURE: 340300 -11259.8 -562.5 98.4549 -562.5 -11950.5 -169.537 91.8333 -153.872 -13066.6 GPRESSURE: 340300 689.123 -191.96 25.207 -261.143 284.447 -217.679 7.55443 -115.081 -1193.39 PRESSAVG: 340300 619.068 -127.852 81.8636 -127.852 475.996 -38.0714 76.3528 -22.5987 -1126.2 GPRESSAVG: 340300 608.578 -127.045 84.4417 -128.81 482.045 -36.3134 81.2489 -30.8696 -1134.34 ENERGY: 340300 6479.5029 12288.5143 5052.7007 256.5448 -113233.7379 1077.3559 1.1401 0.0000 35159.6643 -52918.3148 308.0471 -88077.9792 -52735.3922 309.0023 -12092.3118 -73.2722 456185.1006 -10.3789 -14.5730 LDB: ============= START OF LOAD BALANCING ============== 7770.62 LDB: TIME 7770.62 LOAD: AVG 1.56428 MAX 1.62958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28591 LDB: TIME 7770.62 LOAD: AVG 1.56428 MAX 1.62958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28591 LDB: ============== END OF LOAD BALANCING =============== 7770.62 SMD 340400 -7.72593 -12.795 1.9224 -0 0 17.9251 PRESSURE: 340400 -11756.6 -181.854 205.52 -181.854 -11802.9 -5.29346 197.697 1.78754 -13494.2 GPRESSURE: 340400 263.074 -70.6969 120.677 -59.3322 345.41 -22.8794 9.3659 -43.0076 -1502.79 PRESSAVG: 340400 662.492 -117.052 64.6455 -117.052 529.461 -101.793 57.1244 -91.9657 -1198.01 GPRESSAVG: 340400 671.878 -113.17 65.7973 -111.425 521.506 -99.9195 50.5878 -83.4442 -1188.55 ENERGY: 340400 6405.3336 12241.1005 5042.2157 249.5651 -113334.3620 1081.6420 1.4063 0.0000 35293.8279 -53019.2708 309.2226 -88313.0987 -52829.3704 309.1841 -12351.2158 -298.1029 456491.2414 -2.0196 1.6125 SMD 340500 -7.69212 -12.9164 2.08469 0 0 -38.8021 PRESSURE: 340500 -11626.8 -24.7124 -271.784 -24.7124 -11601.9 -382.154 -280.023 -381.124 -13332.3 GPRESSURE: 340500 486.088 50.5046 -158.692 160.339 456.113 -285.726 -262.356 -302.035 -1379.01 PRESSAVG: 340500 551.052 -67.5827 163.602 -67.5827 568.705 -55.4643 156.428 -52.8098 -1118.62 GPRESSAVG: 340500 553.994 -63.2593 160.753 -72.5072 570.8 -55.9555 174.733 -63.8801 -1113.99 ENERGY: 340500 6457.1524 12208.7197 5082.9214 255.0684 -113294.4836 1132.4949 1.3925 0.0000 35196.8979 -52959.8365 308.3733 -88156.7344 -52780.6029 309.2246 -12186.9682 -145.6037 456283.6722 0.3782 3.6020 SMD 340600 -7.5257 -13.0566 2.24625 0 0 -95.2737 PRESSURE: 340600 -11426 -4.37608 -64.059 -4.37608 -12259.1 200.809 -62.8619 196.705 -13057.9 GPRESSURE: 340600 628.432 169.565 -59.4187 165.418 307.322 83.1004 -129.227 54.3738 -1162.97 PRESSAVG: 340600 627.425 -98.6428 70.5861 -98.6428 439.264 -63.6796 67.1686 -61.8952 -1092.28 GPRESSAVG: 340600 626.161 -92.4696 69.3973 -100.848 441.919 -54.0009 64.9114 -61.1658 -1098.56 ENERGY: 340600 6390.3077 12287.1239 5064.2384 252.1396 -112984.0678 933.1248 1.4637 0.0000 35124.1265 -52931.5432 307.7358 -88055.6697 -52738.1563 308.4659 -12247.6587 -75.7387 457335.4046 -8.5300 -10.1586 SMD 340700 -8.02996 -13.2182 2.55393 0 0 -202.508 PRESSURE: 340700 -11892.9 -216.256 -192.282 -216.256 -12030.9 -222.644 -184.387 -216.846 -13879.8 GPRESSURE: 340700 512.565 -183.757 -1.70324 -183.712 425.108 -273.191 -124.814 -271.78 -1576.7 PRESSAVG: 340700 727.789 -3.71107 62.9623 -3.71107 534.325 45.7823 66.0067 48.0885 -1170.84 GPRESSAVG: 340700 732.79 -12.1127 59.9473 -11.3196 535.605 34.1583 71.0794 52.1037 -1172.9 ENERGY: 340700 6505.2909 12203.7988 5110.6511 250.9533 -113464.3874 1264.3979 2.2394 0.0000 35248.5178 -52878.5383 308.8256 -88127.0560 -52690.3246 309.6143 -12601.1600 -213.0082 456281.6382 30.4238 31.8331 SMD 340800 -8.00509 -13.1012 2.37457 0 0 -140.547 PRESSURE: 340800 -11096.8 85.5912 -124.753 85.5912 -12101 -232.632 -111.984 -226.398 -13357.6 GPRESSURE: 340800 790.67 -139.375 -87.8013 125.256 521.586 -62.5425 -55.6954 -305.941 -1309.66 PRESSAVG: 340800 610.458 -86.9198 56.0501 -86.9198 634.674 -62.7811 68.6103 -55.593 -1233.17 GPRESSAVG: 340800 613.699 -96.0305 58.1875 -76.0393 620.554 -57.0151 56.6092 -53.7344 -1233.97 ENERGY: 340800 6407.9498 12276.6536 5054.4237 251.6730 -113224.2519 1129.7006 2.9694 0.0000 35177.9281 -52922.9538 308.2071 -88100.8819 -52736.8475 310.1657 -12185.1189 0.8645 455628.6002 3.9872 0.0956 SMD 340900 -7.65333 -12.949 2.44585 0 0 -165.657 PRESSURE: 340900 -11631.1 224.406 41.6747 224.406 -12431.7 -175.738 41.5085 -177.646 -13847.3 GPRESSURE: 340900 465.899 56.3728 70.7671 197.619 244.133 -77.3552 79.5823 -7.72456 -1811.67 PRESSAVG: 340900 641.784 -94.4041 75.2969 -94.4041 639.301 -4.5936 87.7849 -6.57743 -1260.77 GPRESSAVG: 340900 634.726 -92.0502 73.5189 -93.0877 641.539 -9.78008 88.2872 -9.52787 -1258.61 ENERGY: 340900 6488.5896 12226.2998 5068.1871 247.4411 -113070.5839 806.6948 2.5176 0.0000 35339.2265 -52891.6274 309.6203 -88230.8539 -52705.3892 308.6973 -12636.7028 -367.2128 456563.3734 6.7729 5.8833 SMD 341000 -7.94397 -11.9627 2.16445 0 0 -68.2452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 341000 -11330.5 -393.87 325.237 -393.87 -11770.6 -514.063 332.705 -511.731 -13473.1 GPRESSURE: 341000 999.585 -352.794 199.89 -538.139 584.632 -264.956 267.405 -140.835 -1557.39 PRESSAVG: 341000 719.339 -102.692 90.8769 -102.692 602.042 -39.6246 89.924 -38.5384 -1304.97 GPRESSAVG: 341000 719.473 -93.5942 95.4803 -106.298 607.787 -36.5023 91.9211 -34.8177 -1310.26 TIMING: 341000 CPU: 7777.9, 0.0228132/step Wall: 7777.9, 0.0228132/step, 35.8611 hours remaining, 175.964844 MB of memory 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 6408.0260 12163.4616 4999.1768 245.2537 -113390.1258 1167.2919 4.6248 0.0000 35456.6592 -52945.6317 310.6492 -88402.2909 -52758.1081 309.7648 -12191.3914 8.9438 455909.5178 5.4701 5.6664 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 -8.38073 -12.3152 2.03883 0 0 -24.9521 PRESSURE: 341100 -11197.9 -106.143 132.625 -106.143 -11092.5 -271.643 151.053 -270.221 -13438 GPRESSURE: 341100 942.528 -349.113 146.566 -300.459 840.992 -128.91 146.464 -13.0778 -1312.5 PRESSAVG: 341100 681.096 -148.91 95.4005 -148.91 615.438 -26.0044 108.177 -24.4635 -1265.99 GPRESSAVG: 341100 675.301 -160.191 91.5847 -142.674 611.329 -20.7098 104.007 -23.7348 -1259.43 ENERGY: 341100 6417.2044 12262.2948 5063.2727 241.6085 -113262.0086 1215.6860 4.2364 0.0000 35104.6496 -52953.0562 307.5651 -88057.7058 -52764.3097 309.4875 -11909.4523 157.0068 455012.0184 10.1813 9.0653 SMD 341200 -8.11239 -12.7794 2.05294 0 0 -30.2011 PRESSURE: 341200 -11027.2 -247.236 462.731 -247.236 -11511.2 176.5 470.771 172.061 -13598.2 GPRESSURE: 341200 1034.47 -124.201 306.844 -168.769 882.743 96.9007 228.035 148.412 -1405.07 PRESSAVG: 341200 754.676 -164.17 157.372 -164.17 628.615 18.6444 171.068 19.4082 -1462.01 GPRESSAVG: 341200 748.975 -152.366 153.838 -175.224 643.868 8.37182 169.552 13.2635 -1463.44 ENERGY: 341200 6463.3577 12142.6245 5062.8519 254.4732 -113472.2507 1277.3898 2.3059 0.0000 35299.5806 -52969.6670 309.2730 -88269.2476 -52776.8115 308.5824 -12045.5065 170.7133 454806.4071 -26.2392 -23.5307 SMD 341300 -7.87201 -13.2569 2.46095 0 0 -172.291 PRESSURE: 341300 -11140.8 -164.975 717.104 -164.975 -11259.7 -25.5444 721.437 -37.9696 -13476.6 GPRESSURE: 341300 860.405 39.6018 424.088 -8.2406 719.163 62.0924 177.865 -29.113 -1600.24 PRESSAVG: 341300 763.193 -149.387 197.529 -149.387 647.791 -41.2402 204.81 -52.1926 -1393.64 GPRESSAVG: 341300 776.261 -142.312 192.933 -146.106 640.874 -29.0069 201.232 -43.9436 -1397.31 ENERGY: 341300 6555.9200 12325.1752 5043.9871 240.7950 -113276.7007 1253.8059 3.2250 0.0000 34945.3630 -52908.4296 306.1695 -87853.7926 -52727.0035 308.7770 -11959.0214 -6.8909 454994.6913 5.7814 6.6066 SMD 341400 -7.68846 -13.2492 2.25245 0 0 -100.205 PRESSURE: 341400 -11361.5 -38.2629 645.041 -38.2629 -11589.6 -270.236 647.227 -282.075 -13035.3 GPRESSURE: 341400 855.403 -170.79 452.876 24.2656 588.194 -200.377 289.233 -40.4324 -1205.18 PRESSAVG: 341400 694.24 -91.6447 128.9 -91.6447 610.131 -35.0179 130.844 -48.449 -1271.85 GPRESSAVG: 341400 696.362 -87.1193 135.817 -85.2708 606.484 -39.2265 139.292 -49.3206 -1267.29 ENERGY: 341400 6382.2522 12302.1699 5045.3160 240.6635 -113397.1304 1122.1564 3.8866 0.0000 35284.4922 -53016.1935 309.1408 -88300.6857 -52821.2642 310.0734 -11995.4624 79.4712 455649.5094 10.8404 11.8504 SMD 341500 -7.67307 -12.6991 2.26913 0 0 -106.348 PRESSURE: 341500 -11536.4 -340.68 313.22 -340.68 -12150.8 166.901 315.022 163.02 -13889.2 GPRESSURE: 341500 642.544 -262.484 211.248 -195.421 320.297 148.265 148.554 142.456 -1702.56 PRESSAVG: 341500 784.575 -150.792 214.71 -150.792 622.075 -11.7343 219.361 -21.0895 -1446.74 GPRESSAVG: 341500 787.717 -168.293 219.526 -154.365 625.824 -21.5866 220.435 -31.2668 -1443.59 ENERGY: 341500 6483.3839 12262.1036 5093.7873 250.6037 -113391.2822 1085.7157 3.2361 0.0000 35189.4432 -53023.0086 308.3080 -88212.4518 -52830.9276 309.2704 -12525.4769 -246.5733 456634.3788 -13.3648 -10.0168 SMD 341600 -8.06031 -12.394 2.05675 0 0 -32.9174 PRESSURE: 341600 -11312.1 -386.874 -167.37 -386.874 -12033.2 -25.5326 -171.352 -44.6741 -13931.6 GPRESSURE: 341600 737.794 -180.911 -207.574 -132.923 441.698 9.55518 -173.264 -43.7083 -1693.56 PRESSAVG: 341600 741.43 -146.806 119.355 -146.806 713.96 135.665 118.813 126.46 -1295.63 GPRESSAVG: 341600 732.988 -137.146 108.421 -142.279 716.352 148.451 125.863 134.43 -1296.63 ENERGY: 341600 6421.2044 12074.3631 5092.6480 239.8760 -113352.7228 1134.1820 2.7261 0.0000 35347.3978 -53040.3255 309.6919 -88387.7233 -52848.4590 309.1022 -12425.6468 -171.3547 457024.3682 53.2527 50.9034 SMD 341700 -8.08236 -12.5195 2.23691 0 0 -95.85 PRESSURE: 341700 -11322.4 -198.044 -46.4402 -198.044 -11774.2 463.645 -49.1138 440.301 -13010.8 GPRESSURE: 341700 893.031 -234.94 15.4953 -153.627 780.78 301.046 -60.8595 257.102 -1074.63 PRESSAVG: 341700 616.831 -127.961 39.3416 -127.961 563.105 138.086 35.2359 116.78 -1352.39 GPRESSAVG: 341700 624.251 -130.276 48.8309 -133.255 554.005 135.834 30.1525 115.299 -1355.68 ENERGY: 341700 6437.5830 12239.3355 5026.8713 254.9616 -113863.8480 1443.9089 2.5817 0.0000 35462.1207 -52996.4852 310.6970 -88458.6059 -52817.0800 309.5911 -12035.8165 199.7256 456192.9833 -57.4834 -59.1405 SMD 341800 -7.63432 -12.6828 2.11859 0 0 -55.0921 PRESSURE: 341800 -11796.7 -104.343 -67.3296 -104.343 -11750.1 301.28 -66.8236 294.285 -13943.5 GPRESSURE: 341800 263.781 -27.8532 50.1012 -193.454 669.568 109.795 65.9033 23.6766 -1799.76 PRESSAVG: 341800 640.13 -129.176 6.37522 -129.176 608.149 117.864 1.95018 100.155 -1266.1 GPRESSAVG: 341800 633.839 -137.9 2.95312 -130.387 615.957 98.3147 1.13461 104.735 -1265.02 ENERGY: 341800 6465.0149 12230.0625 4994.2331 250.3349 -113254.3819 1178.6080 1.8280 0.0000 35174.0234 -52960.2770 308.1729 -88134.3004 -52776.7640 309.8288 -12496.7907 -288.8029 457202.5635 -5.9399 -5.0739 SMD 341900 -7.53152 -12.8782 2.54976 0 0 -205.225 PRESSURE: 341900 -11666.8 -207.558 -120.565 -207.558 -11806.5 646.257 -125.763 644.478 -13455.5 GPRESSURE: 341900 515.77 -229.978 0.295218 -63.9419 587.081 417.011 181.091 341.177 -1515.7 PRESSAVG: 341900 721.474 -114.933 27.0611 -114.933 670.371 40.5461 24.656 34.2804 -1350.41 GPRESSAVG: 341900 723.467 -103.458 30.9334 -109.387 672.172 62.1941 32.0192 33.5321 -1342.86 ENERGY: 341900 6448.1844 12163.9479 4986.5467 246.4289 -113571.0334 1402.6746 1.7895 0.0000 35353.4509 -52968.0105 309.7449 -88321.4614 -52780.2841 309.7187 -12309.5759 -137.6159 456928.8543 13.8108 17.5922 SMD 342000 -7.69354 -12.8815 2.53623 0 0 -200.873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 342000 -11025.8 66.1839 503.767 66.1839 -11604.3 162.656 496.285 162 -13552.5 GPRESSURE: 342000 1248.06 119.147 263.772 27.849 954.424 157.647 288.493 129.523 -1209.43 PRESSAVG: 342000 651.714 -45.0386 89.2786 -45.0386 544.323 133.396 81.6306 131.854 -1220.6 GPRESSAVG: 342000 655.077 -57.894 83.3141 -45.3008 538.145 135.742 75.8454 115.937 -1226.51 TIMING: 342000 CPU: 7800.79, 0.0228894/step Wall: 7800.79, 0.0228894/step, 35.9746 hours remaining, 175.964844 MB of memory 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 6420.1488 12193.0563 5058.6407 222.4929 -113733.1555 1458.3183 1.5120 0.0000 35374.1945 -53004.7920 309.9267 -88378.9865 -52815.7267 310.4969 -12060.8558 331.0180 455762.7792 -8.1872 -11.0955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 SMD 342100 -7.63799 -13.1952 2.07324 0 0 -40.3826 PRESSURE: 342100 -11780.8 -167.787 22.7411 -167.787 -11950.4 -23.6263 16.0191 -27.145 -14175.7 GPRESSURE: 342100 468.318 -261.849 41.5107 -61.232 337.927 -59.6526 -113.259 -45.27 -1829.58 PRESSAVG: 342100 756.412 -145.718 125.156 -145.718 655.438 98.1013 118.47 96.3975 -1362.09 GPRESSAVG: 342100 747.443 -132.994 127.312 -143.049 653.417 96.1514 118.922 108.978 -1357.04 ENERGY: 342100 6422.9930 12131.2180 5033.5925 243.3329 -113132.0569 989.8905 2.0311 0.0000 35289.1175 -53019.8813 309.1813 -88308.9988 -52829.2580 309.1352 -12635.6292 -341.1118 456672.9298 16.5853 14.6073 SMD 342200 -7.62052 -12.9288 2.03728 0 0 -28.2372 PRESSURE: 342200 -11623.5 -107.175 -80.0245 -107.175 -11862.7 252.88 -87.5358 249.315 -13274.2 GPRESSURE: 342200 626.368 -213.293 -38.9011 -91.2967 491.585 242.792 -88.9756 55.4746 -1291.02 PRESSAVG: 342200 735.703 -126.584 36.3547 -126.584 608.149 66.9826 26.514 60.8962 -1245.19 GPRESSAVG: 342200 740.798 -140.616 32.9126 -126.597 611.847 63.1252 18.1174 60.2327 -1260.26 ENERGY: 342200 6463.9330 12341.4345 5078.2608 241.5509 -113293.0171 974.0735 3.8908 0.0000 35205.8240 -52984.0496 308.4515 -88189.8736 -52796.1152 309.8035 -12253.4628 -57.6897 456339.3919 32.8878 30.7967 SMD 342300 -7.8321 -13.2643 2.5875 0 0 -219.728 PRESSURE: 342300 -11728.9 -54.911 -188.973 -54.911 -11225.3 505.789 -198.213 502.172 -12561.7 GPRESSURE: 342300 789.239 -81.9223 121.971 -161.13 1153.62 380.599 -104.315 461.65 -549.76 PRESSAVG: 342300 736.474 -91.7411 -39.3032 -91.7411 550.779 88.4312 -44.8964 82.079 -1337.38 GPRESSAVG: 342300 741.204 -82.8682 -40.6368 -96.5693 549.035 83.7275 -38.7316 81.5866 -1338.6 ENERGY: 342300 6428.9683 12271.7992 4983.5064 227.1691 -113523.0500 1405.0606 1.8116 0.0000 35203.8197 -53000.9153 308.4340 -88204.7349 -52817.8133 309.1881 -11838.6234 464.3650 454646.9969 -16.7076 -16.1188 SMD 342400 -8.39457 -13.0422 2.75593 0 0 -278.587 PRESSURE: 342400 -12071.1 -24.1342 169.033 -24.1342 -11628.3 52.038 160.888 46.5656 -13695.7 GPRESSURE: 342400 -69.7459 -19.5256 24.1481 71.3283 64.0929 67.0895 78.8535 169.741 -1655.8 PRESSAVG: 342400 703.244 -114.947 -24.7613 -114.947 631.82 194.704 -34.7971 189.346 -1303.89 GPRESSAVG: 342400 699.188 -113.843 -18.4925 -120.75 626.944 197.336 -35.0912 181.132 -1297.15 ENERGY: 342400 6538.5988 12287.4309 5036.4047 247.7011 -113206.7822 959.3944 1.6943 0.0000 35072.8379 -53062.7201 307.2864 -88135.5581 -52873.8892 308.2699 -12465.0322 -553.8166 456404.1542 10.3924 9.6589 SMD 342500 -8.39031 -12.7419 2.58392 0 0 -219.179 PRESSURE: 342500 -11147.3 -194.614 -117.493 -194.614 -10943.6 289.743 -118.93 276.837 -13486.5 GPRESSURE: 342500 1010.43 -181.257 43.227 -235.441 748.991 132.22 -68.0262 176.918 -1258.01 PRESSAVG: 342500 653.602 -132.825 42.7344 -132.825 701 96.3951 35.5123 88.7572 -1304.68 GPRESSAVG: 342500 656.936 -145.159 38.9637 -119.818 700.546 89.7809 33.2064 95.1019 -1299.37 ENERGY: 342500 6489.4158 12210.3171 5025.2330 242.4752 -113803.5964 1504.5218 1.4257 0.0000 35333.8650 -52996.3428 309.5733 -88330.2078 -52810.6653 309.4952 -11859.1594 167.1394 455589.3603 16.6396 19.3719 SMD 342600 -7.99121 -13.4638 2.72572 0 0 -268.785 PRESSURE: 342600 -11503 20.4858 94.5295 20.4858 -11862.8 426.412 81.8056 427.158 -13730.4 GPRESSURE: 342600 786.205 58.3129 183.476 50.5651 368.197 49.9816 -191.205 335.432 -1463.8 PRESSAVG: 342600 690.639 -111.748 4.05257 -111.748 643.109 148.59 -2.16761 141.689 -1347.37 GPRESSAVG: 342600 685.961 -99.8715 -1.00823 -117.259 659.515 153.592 -2.69555 142.82 -1349.99 ENERGY: 342600 6391.6600 12253.7629 5041.0659 227.5842 -113496.0631 1428.2931 2.3413 0.0000 35068.4201 -53082.9356 307.2477 -88151.3557 -52892.1519 308.8491 -12365.3677 -103.1323 455787.2910 -4.5415 -1.5050 SMD 342700 -7.28998 -12.8739 2.69514 0 0 -258.509 PRESSURE: 342700 -11374.7 -85.3568 -98.3624 -85.3568 -11351.8 13.5499 -94.3507 9.49515 -13017 GPRESSURE: 342700 711.98 -145.738 -48.0627 -242.333 644.175 -119.399 78.3448 -62.1143 -1028.48 PRESSAVG: 342700 682.592 -41.8294 -96.6744 -41.8294 611.32 34.4366 -101.189 30.71 -1295.09 GPRESSAVG: 342700 692.552 -50.2249 -85.6607 -30.4644 604.236 27.725 -105.687 27.2743 -1300.51 ENERGY: 342700 6384.1479 12288.8926 4986.5976 245.1638 -113281.3340 1246.4276 1.3523 0.0000 35111.6574 -53017.0950 307.6265 -88128.7524 -52828.8762 309.2927 -11914.5151 109.2263 456482.8061 -0.3915 -1.2415 SMD 342800 -8.05358 -12.8785 2.65976 0 0 -246.568 PRESSURE: 342800 -11758 30.5081 -173.84 30.5081 -11814.9 23.2562 -177.645 26.3099 -13434.9 GPRESSURE: 342800 403.634 -89.2823 -128.505 -154.05 657.861 -86.0472 -87.9776 -96.3696 -1432.22 PRESSAVG: 342800 655.682 -168.288 -58.9514 -168.288 571.897 23.8345 -60.0257 24.0608 -1233.94 GPRESSAVG: 342800 655.445 -164.26 -66.1734 -186.818 572.463 35.1054 -45.2379 31.8316 -1232.94 ENERGY: 342800 6431.9602 12156.0486 4999.9449 233.8651 -113318.2479 1326.3942 2.1847 0.0000 35182.4942 -52985.3560 308.2471 -88167.8502 -52798.5123 309.2767 -12335.9167 -123.5740 455782.5009 -2.1215 -1.6768 SMD 342900 -8.56884 -12.2873 2.37251 0 0 -147.125 PRESSURE: 342900 -11593.7 114.296 -207.511 114.296 -11472.9 141.29 -217.237 145.68 -13054.7 GPRESSURE: 342900 701.034 -48.8272 -99.2511 -10.7978 788.762 97.8515 -91.2082 71.2546 -1246.58 PRESSAVG: 342900 636.717 -40.5057 -43.4386 -40.5057 530.757 106.226 -49.2668 112.411 -1238.37 GPRESSAVG: 342900 631.511 -36.8754 -35.095 -45.4137 539.542 111.991 -61.538 103.069 -1240.36 ENERGY: 342900 6327.3968 12289.6517 5056.6492 252.9744 -113348.5183 1386.8476 4.5021 0.0000 35222.2534 -52808.2431 308.5955 -88030.4965 -52618.6384 308.9512 -12040.4281 81.0714 456689.5707 -23.6316 -23.1035 SMD 343000 -8.32856 -12.539 2.56063 0 0 -212.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 343000 -11737.9 -428.662 16.0173 -428.662 -11663.2 98.1876 3.68622 101.528 -12881.1 GPRESSURE: 343000 441.736 -406.79 82.9277 -180.564 663.099 116.147 43.7203 20.191 -879.259 PRESSAVG: 343000 668.511 -180.001 -45.7835 -180.001 523.583 39.9082 -57.5603 41.5657 -1179.56 GPRESSAVG: 343000 668.033 -185.406 -47.0123 -178.098 519.547 35.0012 -59.1538 49.7042 -1184.11 TIMING: 343000 CPU: 7823.6, 0.0228176/step Wall: 7823.6, 0.0228176/step, 35.8554 hours remaining, 175.964844 MB of memory 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 6474.3844 12210.3533 5039.3976 236.9286 -113305.6498 1281.8193 3.9704 0.0000 35212.0428 -52846.7534 308.5060 -88058.7962 -52661.7413 309.6705 -12094.0896 75.1918 457722.5491 4.1781 1.1556 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 -7.9725 -12.6744 2.24746 0 0 -104.379 PRESSURE: 343100 -11693.1 104.798 -120.658 104.798 -11799.3 166.645 -137.444 165.182 -13392.3 GPRESSURE: 343100 273.216 106.12 75.5609 -93.4795 218.212 73.2487 -40.6567 21.5705 -1380.24 PRESSAVG: 343100 613.486 -85.5336 -3.52873 -85.5336 473.416 58.8612 -17.4665 60.2933 -1175.02 GPRESSAVG: 343100 608.723 -74.0681 -5.56699 -88.2783 469.238 55.4846 -10.1038 50.1555 -1164.23 ENERGY: 343100 6520.2703 12259.9042 5026.6830 254.3761 -113049.8564 1061.9301 2.3010 0.0000 35090.2380 -52834.1537 307.4388 -87924.3918 -52657.7567 309.0181 -12294.9207 -296.2706 458004.2274 -29.3744 -28.7564 SMD 343200 -8.24509 -12.3474 2.05398 0 0 -37.512 PRESSURE: 343200 -10999.6 -66.4235 -370.373 -66.4235 -11689 -19.7313 -386.315 -23.3936 -13550.6 GPRESSURE: 343200 711.585 -54.7629 -126.23 -97.8031 412.39 -57.0265 -267.048 -165.97 -1478.25 PRESSAVG: 343200 678.396 -132.95 65.2004 -132.95 570.057 -28.9906 46.979 -32.6424 -1277.65 GPRESSAVG: 343200 678.526 -142.125 64.0402 -121.603 564.601 -18.9599 49.4106 -32.8745 -1270.65 ENERGY: 343200 6428.1992 12219.0283 5042.4046 239.8632 -112957.4879 1003.3604 1.9808 0.0000 35093.8011 -52928.8504 307.4701 -88022.6515 -52747.5338 308.9228 -12079.7292 -118.0927 457458.4454 -9.7307 -9.1743 SMD 343300 -8.14857 -12.3917 2.21223 0 0 -92.8339 PRESSURE: 343300 -11096.2 -85.0726 125.001 -85.0726 -11844.3 -393.96 117.966 -385.11 -13559 GPRESSURE: 343300 857.578 -136.657 198.274 -157.474 688.383 -256.16 6.6595 -334.383 -1247.21 PRESSAVG: 343300 600.982 -137.879 76.954 -137.879 565.745 -84.3253 65.2674 -83.7145 -1167.89 GPRESSAVG: 343300 598.936 -134.241 77.0742 -144.556 567.01 -98.798 52.5464 -66.2421 -1180.59 ENERGY: 343300 6403.7807 12230.4377 5011.3781 250.6271 -113240.6028 1196.8689 1.2552 0.0000 35201.3125 -52944.9426 308.4120 -88146.2551 -52751.0431 309.0814 -12166.5390 99.5837 456670.5248 -0.3864 -4.8802 SMD 343400 -8.04656 -12.8577 2.15022 0 0 -71.6382 PRESSURE: 343400 -11298 -254.76 174.158 -254.76 -11677 -101.756 170.865 -87.2901 -13736.6 GPRESSURE: 343400 866.633 -288.237 192.681 -178.037 601.441 2.25802 -39.712 -190.599 -1347.8 PRESSAVG: 343400 699.645 -159.213 202.564 -159.213 535.243 -71.4448 197.098 -61.3678 -1275.98 GPRESSAVG: 343400 702.076 -165.34 206.181 -141.541 544.282 -64.3983 199.387 -70.5752 -1275.09 ENERGY: 343400 6488.8383 12267.8171 5002.5869 249.5453 -113451.4849 1261.2553 2.8852 0.0000 35202.8394 -52975.7174 308.4254 -88178.5568 -52792.0644 309.0148 -12237.2264 40.0923 456603.4817 -13.6970 -9.5774 SMD 343500 -7.77919 -13.2284 2.1696 0 0 -78.7196 PRESSURE: 343500 -11519.8 -296.426 37.8622 -296.426 -11638.7 -131.258 34.2867 -115.679 -13502.4 GPRESSURE: 343500 678.878 -183.379 -20.5103 -120.879 626.552 13.9391 -78.2495 105.69 -1223.14 PRESSAVG: 343500 686.727 -198.36 143.177 -198.36 594.988 -98.7128 139.731 -81.9645 -1388.81 GPRESSAVG: 343500 692.74 -189.156 137.793 -203.688 586.185 -96.6163 140.74 -87.0919 -1385.96 ENERGY: 343500 6452.0708 12172.8507 5010.9651 245.6184 -113663.7748 1411.8853 2.9240 0.0000 35419.1998 -52948.2607 310.3210 -88367.4605 -52760.2583 309.9853 -12220.3359 27.4285 456550.7351 -35.6987 -35.6778 SMD 343600 -7.82029 -13.3799 2.48211 0 0 -187.63 PRESSURE: 343600 -12000.3 -445.531 16.3216 -445.531 -12015.2 -240.03 5.36293 -232.276 -13340 GPRESSURE: 343600 266.632 -364.651 7.22112 -309.185 432.071 -139.569 47.2463 129.31 -1456.91 PRESSAVG: 343600 687.886 -183.879 9.41938 -183.879 542.536 41.0592 2.89789 51.1447 -1205.39 GPRESSAVG: 343600 689.008 -185.368 4.72941 -192.771 544.268 33.2881 7.64525 60.2565 -1210.7 ENERGY: 343600 6414.3778 12315.7990 5046.1208 231.8262 -113172.6227 1165.0469 3.1550 0.0000 35075.1727 -52921.1243 307.3068 -87996.2970 -52734.0373 309.0577 -12451.8336 -252.7354 458926.5013 8.3434 7.5240 SMD 343700 -8.16861 -13.4664 2.1311 0 0 -66.0397 PRESSURE: 343700 -11290.9 -36.5037 -66.1156 -36.5037 -11646.8 -296.233 -72.698 -290.054 -14245.4 GPRESSURE: 343700 853.739 109.756 -71.1185 53.2687 912.588 -259.165 -10.5289 -34.8762 -1631.87 PRESSAVG: 343700 739.35 -142.238 6.62511 -142.238 620.11 93.2071 -1.58839 100.565 -1335.17 GPRESSAVG: 343700 726.69 -145.398 15.5096 -139.322 626.63 88.4412 -1.35687 99.5905 -1334.55 ENERGY: 343700 6426.4928 12230.3295 5046.4490 255.3725 -113388.9816 1418.4018 2.6035 0.0000 35103.2335 -52906.0990 307.5527 -88009.3325 -52716.3741 309.1693 -12394.3612 44.8179 457476.5660 8.0972 6.2561 SMD 343800 -7.69005 -13.2779 2.38091 0 0 -153.171 PRESSURE: 343800 -11374.5 -282.261 170.957 -282.261 -11866.4 -16.5738 171.853 -9.05092 -14230.9 GPRESSURE: 343800 575.912 -231.861 -204.904 -245.834 314.417 -48.9395 72.9299 63.0287 -1606.66 PRESSAVG: 343800 783.949 -127.312 -19.8714 -127.312 601.446 18.8372 -23.4964 25.1332 -1315.63 GPRESSAVG: 343800 780.947 -135.49 -22.3191 -127.784 595.054 21.599 -22.8554 19.1686 -1306.78 ENERGY: 343800 6509.6645 12047.2435 5055.6882 225.1056 -113430.3328 1435.6259 1.5213 0.0000 35359.3764 -52796.1074 309.7969 -88155.4838 -52617.2327 309.6635 -12490.5959 -238.7759 458171.0412 23.2553 23.0742 SMD 343900 -7.73416 -13.2757 2.1652 0 0 -78.5815 PRESSURE: 343900 -11840.4 -521.124 -197.293 -521.124 -12431.4 -24.4086 -196.66 -19.5246 -13623 GPRESSURE: 343900 118.003 -243.928 -250.046 -262.321 -262.036 -98.8654 -129.421 98.8745 -1596.88 PRESSAVG: 343900 742.398 -107.182 -84.1754 -107.182 537.858 45.8534 -82.3917 49.6812 -1278.31 GPRESSAVG: 343900 754.892 -103.611 -83.9391 -107.084 532.34 50.0374 -82.8976 49.4814 -1288.31 ENERGY: 343900 6540.7749 12277.4245 5034.7717 253.9662 -113288.7197 1146.0032 1.3787 0.0000 35222.7604 -52811.6401 308.5999 -88034.4005 -52626.0169 309.8039 -12631.5967 -580.3058 457863.6408 0.6498 -0.3610 SMD 344000 -7.6875 -13.4808 2.47749 0 0 -187.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 344000 -11113.3 -526.388 -258.327 -526.388 -11667.3 -145.44 -253.288 -149.14 -12753.7 GPRESSURE: 344000 791.295 -219.818 -279.288 -394.378 714.681 -167.114 -63.4685 -71.6511 -698.539 PRESSAVG: 344000 793.274 -128.353 -20.494 -128.353 401.903 -48.4388 -20.174 -46.9811 -1289.77 GPRESSAVG: 344000 792.798 -119.668 -9.42699 -122.395 408.582 -60.0689 -21.2597 -37.2416 -1293.31 TIMING: 344000 CPU: 7846.41, 0.0228057/step Wall: 7846.41, 0.0228057/step, 35.8303 hours remaining, 175.964844 MB of memory 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 6455.0467 12265.1394 5001.7689 253.8247 -113270.7879 1358.3540 1.9189 0.0000 35105.1120 -52829.6232 307.5692 -87934.7352 -52647.2650 309.6247 -11844.7928 269.1459 456954.5121 -31.5302 -30.6437 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 -7.72869 -13.3495 2.23999 0 0 -105.258 PRESSURE: 344100 -11529 -296.596 -302.16 -296.596 -12073 -260.088 -294.701 -258.778 -13740.7 GPRESSURE: 344100 411.633 -162.724 -196.058 -246.559 -10.7042 -28.5175 -64.6637 -234.643 -1828.81 PRESSAVG: 344100 724.928 -72.9687 -7.96161 -72.9687 584.283 -166.348 -3.44046 -165.801 -1256.6 GPRESSAVG: 344100 712.054 -87.5665 -20.0867 -81.6238 583.087 -159.456 3.43523 -159.866 -1252.03 ENERGY: 344100 6436.2459 12218.8694 4990.4902 232.0201 -112744.7123 909.0880 2.8438 0.0000 35205.4832 -52749.6718 308.4485 -87955.1550 -52564.6122 309.2751 -12447.5377 -475.9616 458282.3907 17.5367 14.3701 SMD 344200 -7.73468 -13.2122 2.26816 0 0 -115.39 PRESSURE: 344200 -11310.9 -32.5433 -167.33 -32.5433 -11343 103.087 -160.025 103.065 -12904.2 GPRESSURE: 344200 1039.61 13.2109 -238.361 1.32263 798.244 -44.343 62.9903 3.22868 -865.753 PRESSAVG: 344200 596.418 -109.258 -62.5625 -109.258 681.061 -86.3818 -56.1373 -87.0978 -1349.92 GPRESSAVG: 344200 607.168 -99.291 -63.6452 -101.747 676.191 -82.7412 -64.5141 -104.933 -1348.18 ENERGY: 344200 6356.8492 12259.0316 4948.4018 271.0137 -113375.1279 1281.7546 2.3500 0.0000 35407.5558 -52848.1712 310.2190 -88255.7270 -52656.6139 309.1723 -11852.6979 324.0334 456632.4029 -24.1479 -21.6077 LDB: ============= START OF LOAD BALANCING ============== 7859.78 LDB: ============== END OF LOAD BALANCING =============== 7859.78 SMD 344300 -7.3381 -13.1908 2.17934 0 0 -84.8842 PRESSURE: 344300 -11337 -258.133 -224.111 -258.133 -11785.1 -97.782 -211.546 -102.781 -13117.9 GPRESSURE: 344300 742.158 -12.9069 38.4047 -122.086 435.499 -5.5218 -0.181264 -63.3461 -1230.8 PRESSAVG: 344300 748.854 -55.2271 2.8527 -55.2271 541.294 -98.5163 12.5255 -97.7843 -1268.94 GPRESSAVG: 344300 742.539 -58.3221 8.34356 -62.5168 559.183 -95.3122 17.7442 -95.5463 -1269.01 ENERGY: 344300 6324.7272 12246.7581 5026.3249 233.2854 -113188.8330 1128.6080 1.4545 0.0000 35373.5892 -52854.0857 309.9214 -88227.6749 -52667.5631 309.7717 -12079.9937 -17.7130 456597.4938 7.0685 10.9053 LDB: ============= START OF LOAD BALANCING ============== 7862.07 LDB: TIME 7862.07 LOAD: AVG 1.56701 MAX 1.60968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28785 LDB: TIME 7862.07 LOAD: AVG 1.56701 MAX 1.60968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28785 LDB: ============== END OF LOAD BALANCING =============== 7862.07 SMD 344400 -7.63782 -12.7295 2.1164 0 0 -63.3644 PRESSURE: 344400 -11443 -217.763 -364.577 -217.763 -11634.3 -78.3417 -360.602 -80.5664 -13564.2 GPRESSURE: 344400 821.646 -141.682 -361.889 -81.0734 646.345 -89.4216 -309.454 -113.368 -1473.78 PRESSAVG: 344400 689.638 -57.6842 -39.3688 -57.6842 588.988 -42.3486 -34.2614 -43.9529 -1433.48 GPRESSAVG: 344400 696.853 -58.8829 -39.1668 -55.8547 574.237 -47.3722 -37.4999 -37.546 -1427.91 ENERGY: 344400 6400.4830 12242.5554 5022.7613 235.6965 -113539.1234 1389.6629 2.0579 0.0000 35422.8404 -52823.0659 310.3529 -88245.9063 -52629.5918 310.4030 -12213.8290 -1.9300 455712.0209 -51.6177 -52.2740 SMD 344500 -7.39997 -13.1739 2.11287 0 0 -62.4863 PRESSURE: 344500 -11291.5 380.718 -517.115 380.718 -11644.1 -174.198 -496.475 -170.259 -13562.5 GPRESSURE: 344500 900.448 307.497 -216.304 330.511 639.214 -51.9824 -452.143 -117.698 -1355.41 PRESSAVG: 344500 728.129 -28.2365 -80.2759 -28.2365 658.922 -20.2827 -68.7379 -17.3459 -1365.15 GPRESSAVG: 344500 730.156 -27.9968 -81.7108 -33.9064 657.76 -12.4256 -67.4253 -21.8634 -1362.16 ENERGY: 344500 6401.4807 12128.0020 5086.2089 253.9852 -113121.1622 1102.8744 2.4720 0.0000 35349.1932 -52796.9459 309.7076 -88146.1391 -52607.2385 309.7529 -12166.0175 61.4166 456689.0054 7.3004 8.5856 SMD 344600 -7.50015 -12.8202 2.31984 0 0 -134.732 PRESSURE: 344600 -11048.9 -228.463 -291.727 -228.463 -11217.8 -106.866 -277.62 -98.2615 -13260.5 GPRESSURE: 344600 1108.15 47.7411 -200.197 -150.3 772.9 -149.15 -65.8321 39.8321 -1206.4 PRESSAVG: 344600 753.442 26.0364 -135.802 26.0364 668.364 -153.461 -119.12 -148.456 -1368.72 GPRESSAVG: 344600 747.1 27.9305 -134.546 32.6327 671.35 -166.684 -116.72 -138.007 -1369.75 ENERGY: 344600 6326.7268 12336.6306 5010.9538 261.4165 -113418.5372 1298.0617 1.8940 0.0000 35246.0288 -52936.8250 308.8038 -88182.8538 -52745.2821 309.7576 -11842.3997 224.8846 455157.8720 17.6953 16.2343 SMD 344700 -7.06678 -12.8102 2.21044 0 0 -97.0766 PRESSURE: 344700 -11376.6 268.628 -299.442 268.628 -11411.3 -149.639 -276.862 -148.295 -13529 GPRESSURE: 344700 795.74 260.604 38.5158 340.993 792.446 -248.691 -36.7757 -168.546 -1374.93 PRESSAVG: 344700 845.242 52.2267 -88.1123 52.2267 593.889 -84.7286 -73.0132 -80.2329 -1415.48 GPRESSAVG: 344700 848.596 41.4327 -82.5615 50.7255 588.905 -81.8272 -73.5336 -93.6952 -1416.3 ENERGY: 344700 6503.6953 12094.4226 5058.6496 252.4385 -113682.9355 1398.6512 2.4935 0.0000 35452.3327 -52920.2520 310.6113 -88372.5847 -52732.0639 310.2648 -12105.6321 71.0868 455527.8982 7.8844 7.0682 SMD 344800 -6.8723 -12.4023 2.3961 0 0 -161.919 PRESSURE: 344800 -11785.4 -67.519 222.477 -67.519 -12104.5 -93.4464 241.502 -91.8842 -14267 GPRESSURE: 344800 289.788 -135.954 347.646 -84.7584 345.276 -149.234 353.853 -78.2197 -1811 PRESSAVG: 344800 703.041 108.551 -33.3616 108.551 599.972 -94.7588 -14.7858 -91.8619 -1362.93 GPRESSAVG: 344800 713.752 119.204 -42.3311 106.086 606.23 -90.5754 -13.075 -91.2755 -1376.54 ENERGY: 344800 6415.0400 12195.0984 5058.2461 245.1665 -113438.9325 1104.1482 3.0563 0.0000 35494.8074 -52923.3696 310.9834 -88418.1770 -52736.7563 310.1700 -12718.9594 -391.9785 456599.3876 -19.9719 -18.8531 SMD 344900 -6.91452 -12.2642 2.32362 0 0 -137.089 PRESSURE: 344900 -11189.6 320.067 169.761 320.067 -11743.9 -23.718 179.124 -22.2364 -13379.6 GPRESSURE: 344900 943.23 -6.1754 119.536 71.4463 664.393 -193.823 184.673 -251.591 -1213.91 PRESSAVG: 344900 700.561 -8.84105 76.4537 -8.84105 583.433 -130.712 91.2543 -131.46 -1291.76 GPRESSAVG: 344900 693.106 -15.1695 71.575 -6.35139 580.416 -126.025 87.5493 -130.267 -1281.5 ENERGY: 344900 6411.1754 12256.5299 5047.6275 242.9101 -113088.7217 1080.1213 1.1993 0.0000 35143.8734 -52905.2847 307.9088 -88049.1581 -52718.0989 309.5890 -12104.3580 131.2378 455534.5535 -2.5897 -2.6578 SMD 345000 -6.84122 -12.3427 2.47443 0 0 -189.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 345000 -11447.2 -131.939 194.012 -131.939 -12285.3 412.193 206.349 416.396 -14100.3 GPRESSURE: 345000 456.611 83.6949 36.3446 -82.5894 -63.7923 229.57 338.263 237.757 -2019.11 PRESSAVG: 345000 737.941 37.857 147.672 37.857 498.946 -21.668 158.592 -21.7 -1209.22 GPRESSAVG: 345000 733.816 35.2598 150.996 43.5026 505.897 -29.9485 153.438 -13.2334 -1221.05 TIMING: 345000 CPU: 7869.39, 0.02298/step Wall: 7869.39, 0.02298/step, 36.0977 hours remaining, 175.964844 MB of memory 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 6397.7230 12364.6559 4997.0300 255.8262 -113126.8750 970.6370 2.6544 0.0000 35157.8862 -52980.4623 308.0315 -88138.3485 -52799.3741 308.9497 -12610.9316 -542.0973 456508.5297 9.2239 6.2206 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 -6.85735 -12.4716 2.87068 0 0 -327.829 PRESSURE: 345100 -11141.1 -74.9207 -108.219 -74.9207 -11753.2 -50.5936 -86.9261 -53.9921 -13578.8 GPRESSURE: 345100 907.798 108.246 16.8176 -74.4032 450.582 -39.9485 -58.6668 -234.716 -1111.03 PRESSAVG: 345100 858.375 29.2108 84.5198 29.2108 379.374 -129.526 104.542 -130.953 -1307.01 GPRESSAVG: 345100 860.436 36.4233 95.9104 34.1143 375.967 -124.953 107.151 -143.532 -1298.78 ENERGY: 345100 6461.6691 12196.4158 4967.6707 245.4312 -113454.7988 1169.0497 3.0214 0.0000 35440.7407 -52970.8002 310.5097 -88411.5409 -52789.4769 308.9775 -12157.7086 82.4514 456398.3933 -23.0857 -20.7933 SMD 345200 -7.02606 -12.6293 2.13985 0 0 -74.2908 PRESSURE: 345200 -10995.2 -181.952 592.492 -181.952 -11641.4 98.2318 603.234 108.133 -13266.2 GPRESSURE: 345200 972.583 47.9566 363.189 -96.9419 438.764 211.407 420.185 135.731 -1299.68 PRESSAVG: 345200 868.725 51.1971 30.0108 51.1971 406.17 -128.156 44.4358 -123.589 -1288.4 GPRESSAVG: 345200 866.841 53.1307 26.2651 36.0468 413.059 -136.468 43.0642 -118.535 -1285.4 ENERGY: 345200 6423.6951 12240.4465 5032.4548 229.7071 -113448.9587 1260.9069 2.0426 0.0000 35233.0461 -53026.6596 308.6900 -88259.7057 -52844.4345 310.0465 -11967.5904 37.2226 456075.4874 -4.5022 -1.8328 SMD 345300 -7.50569 -12.8404 2.20184 0 0 -96.1716 PRESSURE: 345300 -10906 45.8985 -57.6734 45.8985 -11937.8 -243.195 -53.6086 -220.433 -13601.7 GPRESSURE: 345300 1195.72 22.5109 -32.3766 41.0092 405.971 -211.097 -120.881 -114.73 -1436.52 PRESSAVG: 345300 903.298 47.4099 96.2284 47.4099 470.322 -122.552 104.44 -107.2 -1356.48 GPRESSAVG: 345300 902.82 37.8184 86.1421 59.7517 473.843 -108.562 106.769 -106.744 -1360.47 ENERGY: 345300 6429.1194 12222.9220 5010.7845 226.3830 -113320.5896 1202.1362 2.1338 0.0000 35188.0180 -53039.0926 308.2955 -88227.1106 -52854.8792 309.0109 -12148.4934 55.0588 455968.6858 5.7143 5.3980 SMD 345400 -7.64324 -12.5074 2.08848 0 0 -57.1399 PRESSURE: 345400 -12053.3 325.071 14.9338 325.071 -12164.2 -432.591 18.8685 -411.915 -13785.9 GPRESSURE: 345400 282.742 189.009 -54.6503 -115.212 184.049 -544.694 133.157 -256.174 -1582.69 PRESSAVG: 345400 838.132 9.17931 16.231 9.17931 488.379 -99.339 17.4528 -77.4071 -1262.46 GPRESSAVG: 345400 841.605 16.5929 21.7978 -0.262107 485.828 -99.4283 12.1072 -72.5051 -1267.66 ENERGY: 345400 6482.6599 12257.5080 5018.5116 251.1473 -113157.6093 883.6326 1.3876 0.0000 35181.2116 -53081.5508 308.2359 -88262.7623 -52899.0278 309.2304 -12667.7954 -371.9665 455927.6394 21.3499 19.9227 SMD 345500 -7.47212 -12.3914 2.00034 0 0 -26.8675 PRESSURE: 345500 -10978.7 273.612 -199.117 273.612 -11215.7 -90.1658 -190.693 -75.3808 -13673.1 GPRESSURE: 345500 1015.87 132.968 -227.993 77.2399 828.315 -144.241 -99.5907 -20.36 -1418.18 PRESSAVG: 345500 807.376 16.6521 -70.815 16.6521 526.475 -110.637 -64.5124 -93.9898 -1309.65 GPRESSAVG: 345500 801.348 15.1995 -75.6431 13.5676 520.945 -117.668 -61.8184 -90.0833 -1305.36 ENERGY: 345500 6381.8836 12228.7238 4941.7162 256.6134 -113480.2403 1279.9927 2.3192 0.0000 35285.5237 -53103.4677 309.1498 -88388.9914 -52913.9014 309.5592 -11955.8144 142.0018 454862.4209 8.0658 5.6436 SMD 345600 -7.21623 -13.0718 2.92503 0 0 -348.446 PRESSURE: 345600 -11612.3 197.496 -42.7689 197.496 -11757.5 -221.195 -18.7223 -220.973 -13228.3 GPRESSURE: 345600 593.496 -7.70996 104.364 103.836 76.1647 31.0926 -33.0074 -80.0685 -948.134 PRESSAVG: 345600 767.837 31.0563 -28.6466 31.0563 468.703 -30.2414 -15.0248 -20.2831 -1232.92 GPRESSAVG: 345600 775.905 28.559 -23.4909 37.123 464.838 -27.2499 -13.5756 -24.036 -1234.39 ENERGY: 345600 6400.3014 12105.3931 4996.4128 250.1755 -113292.2135 1118.2558 0.6584 0.0000 35314.6174 -53106.3992 309.4047 -88421.0166 -52914.0242 308.8646 -12199.3822 -92.8245 455626.6113 1.2068 2.1170 SMD 345700 -7.93405 -12.6116 2.39541 0 0 -164.809 PRESSURE: 345700 -11866.3 124.191 400.332 124.191 -11823.4 -279.69 407.258 -275.712 -13907.4 GPRESSURE: 345700 160.426 -100.857 25.2898 53.5958 42.269 -57.8164 332.172 -187.76 -1711.06 PRESSAVG: 345700 829.82 0.709701 114.038 0.709701 457.558 -31.4064 122.936 -23.4696 -1260.45 GPRESSAVG: 345700 824.633 7.67304 116.744 0.363543 469.446 -33.4071 120.58 -23.0174 -1253.82 ENERGY: 345700 6371.4461 12191.5989 4994.0555 225.2124 -113164.7557 1048.6652 0.2411 0.0000 35151.1588 -53182.3778 307.9726 -88333.5365 -52990.5778 308.6428 -12532.3716 -502.7867 456680.1181 8.9756 13.4211 SMD 345800 -7.16191 -12.9775 2.79043 0 0 -302.382 PRESSURE: 345800 -11002.6 158.388 311.762 158.388 -12090 -340.12 328.382 -348.924 -13373.3 GPRESSURE: 345800 782.541 167.074 256.535 111.379 85.0333 4.40684 213.043 -265.728 -1277.44 PRESSAVG: 345800 729.633 44.1387 129.093 44.1387 475.189 -120.45 134.803 -117.081 -1248.25 GPRESSAVG: 345800 723.5 53.0125 125.787 48.1516 469.532 -119.809 133.594 -120.32 -1248.77 ENERGY: 345800 6356.7125 12247.3133 4994.5105 262.1919 -113310.9670 1174.0162 0.4281 0.0000 35125.0374 -53150.7571 307.7437 -88275.7945 -52964.1593 308.9171 -12155.3425 -136.6221 455691.4591 -14.4753 -18.5785 SMD 345900 -7.48222 -12.8194 2.49112 0 0 -198.751 PRESSURE: 345900 -11636.6 203.973 398.315 203.973 -11884.7 -39.9017 402.98 -40.9355 -13521.1 GPRESSURE: 345900 515.052 125.946 313.291 92.4089 401.84 179.666 145.722 145.075 -1397.12 PRESSAVG: 345900 665.857 11.9449 -78.7798 11.9449 546.769 -22.6126 -68.5853 -27.8436 -1188.09 GPRESSAVG: 345900 680.052 3.30365 -82.862 8.90755 543.349 -18.8242 -65.7283 -19.0388 -1194.14 ENERGY: 345900 6372.0236 12276.6119 5011.2265 250.0591 -113359.0091 1126.8128 0.9290 0.0000 35225.4631 -53095.8832 308.6236 -88321.3463 -52911.0915 309.1878 -12347.4310 -160.0765 455293.7031 8.1801 9.7521 SMD 346000 -7.5858 -13.1575 2.52456 0 0 -210.717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 346000 -11058.5 240.903 293.077 240.903 -11860.1 339.159 312.048 330.976 -13552.7 GPRESSURE: 346000 965.539 90.0195 40.3671 144.721 406.447 208.965 47.631 140.394 -1285.87 PRESSAVG: 346000 794.175 40.1038 91.7196 40.1038 532.174 29.4236 109.617 18.7356 -1338.51 GPRESSAVG: 346000 797.039 40.433 96.5431 40.0933 526.939 20.4468 106.799 5.55924 -1332.2 TIMING: 346000 CPU: 7892.31, 0.022925/step Wall: 7892.31, 0.022925/step, 36.0049 hours remaining, 175.964844 MB of memory 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 6334.7611 12253.5893 4996.8514 248.3537 -113291.4843 1131.5146 1.6111 0.0000 35117.6285 -53207.1746 307.6788 -88324.8031 -53016.8665 308.4891 -12157.1190 28.7064 455417.1871 -4.0532 -2.7400 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 -7.32622 -12.6596 2.06876 0 0 -52.7207 PRESSURE: 346100 -11098.2 13.0908 404.767 13.0908 -11975.8 -44.7235 420.641 -46.5103 -13251.3 GPRESSURE: 346100 1047.32 131.894 109.335 82.5053 658.965 -21.6148 222.254 -16.6989 -1021.61 PRESSAVG: 346100 765.94 -42.539 91.6867 -42.539 557.925 -18.634 108.573 -20.0303 -1291.14 GPRESSAVG: 346100 761.563 -36.2508 94.8827 -41.7765 563.039 -21.3607 108.525 -19.789 -1292.2 ENERGY: 346100 6383.9349 12181.4922 5012.5461 237.2533 -113598.4872 1368.5734 1.6106 0.0000 35139.6418 -53273.4349 307.8717 -88413.0768 -53084.9107 308.7058 -12108.4408 228.2248 453608.3188 10.9089 10.8022 SMD 346200 -7.49608 -12.7844 2.23718 0 0 -111.575 PRESSURE: 346200 -11286.2 -302.389 133.963 -302.389 -11743.8 -363.73 149.84 -373.399 -13411.2 GPRESSURE: 346200 818.991 -248.976 181.772 -236.063 730.37 -273.299 242.048 -209.813 -1285.2 PRESSAVG: 346200 732.924 19.5318 104.863 19.5318 582.77 -14.7508 123.648 -20.2881 -1320.76 GPRESSAVG: 346200 729.797 10.582 91.8998 16.6699 582.863 -3.78266 131.653 -11.4945 -1320.61 ENERGY: 346200 6418.5899 12203.3115 5042.2842 230.4094 -113390.0083 1033.2463 2.3399 0.0000 35045.0404 -53414.7865 307.0428 -88459.8270 -53227.6072 308.7853 -12147.0548 88.0535 454519.8781 -1.6887 -2.6507 SMD 346300 -7.47683 -12.9945 2.0875 0 0 -59.9258 PRESSURE: 346300 -11528.1 71.9453 28.3888 71.9453 -11980 16.4397 42.7144 -12.8514 -13094.6 GPRESSURE: 346300 888.633 247.648 109.682 108.403 487.155 47.7908 159.586 99.9073 -995.862 PRESSAVG: 346300 619.537 -4.43364 9.42188 -4.43364 619.912 -54.0047 23.7109 -72.0398 -1199.42 GPRESSAVG: 346300 621.723 -2.91346 18.0386 3.17901 612.645 -55.6423 22.3796 -77.6831 -1205.04 ENERGY: 346300 6436.4860 12253.3033 5015.2272 251.0735 -113463.7183 1020.6358 2.9625 0.0000 35081.2998 -53402.7302 307.3605 -88484.0300 -53209.8829 307.7196 -12200.9016 126.6421 454074.1940 13.3446 9.7761 SMD 346400 -7.79779 -12.9613 2.07817 0 0 -57.0325 PRESSURE: 346400 -11296.7 261.703 319.923 261.703 -11517.1 113.37 324.091 93.3036 -13087.4 GPRESSURE: 346400 958.111 294.685 169.392 122.358 852.968 -63.5412 139.005 -85.423 -892.931 PRESSAVG: 346400 558.894 61.6685 118.591 61.6685 446.246 -86.0925 126.658 -107.926 -1132.65 GPRESSAVG: 346400 557.701 65.0376 111.373 56.8404 449.594 -93.5106 128.048 -97.3549 -1126.47 ENERGY: 346400 6408.8777 12180.2534 5002.5192 233.2670 -113774.0393 1332.7678 1.4560 0.0000 35271.8262 -53343.0721 309.0298 -88614.8983 -53153.1770 308.0930 -11967.0611 306.0495 453506.6466 -42.5022 -39.7252 SMD 346500 -8.00409 -12.7209 2.51985 0 0 -210.818 PRESSURE: 346500 -11755.5 2.4839 57.259 2.4839 -11476.6 -93.3333 71.8084 -102.838 -13377.9 GPRESSURE: 346500 426.514 103.412 -119.759 148.85 764.322 18.1068 148.304 1.13863 -1244.29 PRESSAVG: 346500 634.207 -6.03384 123.036 -6.03384 515.574 24.7589 135.823 12.0002 -1053.4 GPRESSAVG: 346500 632.277 -8.01055 125.97 3.91028 520.662 32.0975 131.506 2.94599 -1055.75 ENERGY: 346500 6377.9087 12258.7558 5013.5519 253.1099 -113490.2405 1187.6323 1.6429 0.0000 35053.8123 -53343.8268 307.1197 -88397.6390 -53156.8756 308.4516 -12203.3225 -17.8164 454951.3020 32.1264 32.3971 SMD 346600 -7.80163 -12.177 2.57404 0 0 -229.988 PRESSURE: 346600 -11692.1 -337.607 -71.6514 -337.607 -11411.4 -143.984 -69.0006 -158.064 -13244.4 GPRESSURE: 346600 888.215 -20.138 -187.186 -61.3159 972.831 -215.02 -78.8662 -84.4391 -1098.34 PRESSAVG: 346600 582.564 -66.0654 92.6191 -66.0654 571.324 -29.6019 101.105 -37.647 -1112.88 GPRESSAVG: 346600 587.024 -72.0582 97.0442 -65.199 561.416 -28.7911 98.7448 -41.5417 -1109.18 ENERGY: 346600 6358.5368 12098.1306 4996.2814 234.0921 -113518.2037 1184.4851 1.1804 0.0000 35234.9683 -53410.5290 308.7069 -88645.4973 -53220.2132 307.9810 -12115.9599 254.2361 455133.9164 13.6705 13.0872 SMD 346700 -7.19219 -12.5687 2.16514 0 0 -88.2873 PRESSURE: 346700 -12111 -128.407 336.444 -128.407 -11725.3 -112.803 342.756 -128.246 -13632.4 GPRESSURE: 346700 758.356 -222.898 152.924 -129.271 431.527 -102.168 130.38 -17.6487 -1663.77 PRESSAVG: 346700 548.87 -106.563 55.7932 -106.563 589.775 -43.4501 62.622 -57.275 -1165.51 GPRESSAVG: 346700 547.597 -104.61 52.358 -123.132 597.22 -49.1336 68.573 -50.1421 -1173.31 ENERGY: 346700 6419.9723 12193.3441 5022.4968 236.7252 -113641.8924 1255.0454 1.6360 0.0000 35103.9691 -53408.7035 307.5591 -88512.6726 -53222.0596 308.2243 -12489.5636 -157.9633 455038.2789 -8.9547 -9.4982 SMD 346800 -7.65815 -12.4566 2.16819 0 0 -89.6956 PRESSURE: 346800 -11833.7 124.602 25.0253 124.602 -11280.8 -234.029 32.3382 -251.717 -13325.4 GPRESSURE: 346800 461.192 -86.9048 8.84742 -160.576 871.119 -4.04544 142.158 30.0612 -1435.01 PRESSAVG: 346800 610.785 -124.395 -24.0198 -124.395 596.889 -210.271 -14.1819 -232.633 -1119.7 GPRESSAVG: 346800 608.623 -120.223 -18.9839 -123.916 594.504 -208.034 -18.8173 -239.009 -1123.87 ENERGY: 346800 6450.3294 12276.8901 5038.2007 239.3354 -113514.8975 1203.7883 1.3797 0.0000 34891.8843 -53413.0897 305.7010 -88304.9740 -53227.7847 307.8867 -12146.6282 -34.2316 455366.5547 29.3243 26.4179 SMD 346900 -7.45895 -11.8617 1.99949 0 0 -31.4354 PRESSURE: 346900 -11319.3 28.2346 126.141 28.2346 -12048.3 31.1071 133.376 18.6559 -14024.7 GPRESSURE: 346900 788.81 -249.991 171.482 -68.694 338.728 116.097 160.467 98.8938 -1916.65 PRESSAVG: 346900 591.382 -154.079 97.4975 -154.079 477.532 -26.1566 104.351 -44.5422 -1101.42 GPRESSAVG: 346900 586.855 -154.068 88.2879 -154.907 478.68 -29.1828 100.89 -43.5937 -1096.15 ENERGY: 346900 6458.1753 12228.8805 5036.2635 258.9066 -113618.0204 1172.9554 0.9991 0.0000 35016.1356 -53445.7044 306.7896 -88461.8399 -53261.8401 307.8178 -12464.1061 -263.0383 455569.9464 -10.8365 -10.2058 SMD 347000 -7.33392 -11.8387 2.04785 0 0 -48.5838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 347000 -11656.4 -23.9129 98.7716 -23.9129 -11744.1 27.232 97.0364 19.8845 -13465.1 GPRESSURE: 347000 469.831 -226.208 29.0183 -70.0494 515.152 41.6981 -140.632 -21.3478 -1232.59 PRESSAVG: 347000 723.102 -144.794 -24.7037 -144.794 513.701 -136.105 -22.5741 -147.607 -1247.53 GPRESSAVG: 347000 726.907 -141.778 -17.5628 -129.905 518.867 -138.778 -26.7826 -152.164 -1249.97 TIMING: 347000 CPU: 7915.21, 0.0228995/step Wall: 7915.21, 0.0228995/step, 35.9586 hours remaining, 175.964844 MB of memory 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 6433.0829 12246.9978 5004.6698 251.2519 -113675.2189 1177.6210 0.6007 0.0000 35087.3074 -53473.6873 307.4132 -88560.9947 -53285.3081 308.1206 -12288.5250 -82.5368 454989.8055 -3.5774 -1.3992 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 -7.52676 -12.4392 2.16938 0 0 -91.1483 PRESSURE: 347100 -11968.3 -105.878 33.2255 -105.878 -11222.1 -295.99 29.6753 -300.651 -13640.6 GPRESSURE: 347100 228.785 -35.55 6.9335 36.6205 677.493 60.8741 -69.8725 -153.978 -1478.03 PRESSAVG: 347100 596.92 -257.968 46.0184 -257.968 642.35 -123.791 42.9553 -126.593 -1175.89 GPRESSAVG: 347100 601.432 -250.254 49.8404 -263.676 638.997 -115.955 44.4988 -122.085 -1177.94 ENERGY: 347100 6416.6585 12165.8376 5042.1020 259.3778 -113731.5719 1225.9882 0.7358 0.0000 35202.1201 -53418.7518 308.4191 -88620.8719 -53230.7148 308.3971 -12277.0112 -190.5857 455083.8561 21.1283 20.8286 SMD 347200 -7.51387 -12.7406 2.32762 0 0 -146.468 PRESSURE: 347200 -12193.8 -441.418 -66.2615 -441.418 -11472.9 111.374 -72.2049 114.061 -13761.2 GPRESSURE: 347200 331.419 -371.973 -103.567 -360.071 704.727 183.511 -210.271 -14.4192 -1513.12 PRESSAVG: 347200 610.303 -118.363 -6.65385 -118.363 580.908 -154.949 -7.6931 -157.822 -1270.93 GPRESSAVG: 347200 609.003 -135.32 -4.01055 -111.937 581.852 -163.571 3.54427 -156.193 -1258.32 ENERGY: 347200 6435.6668 12264.7022 4998.8286 260.3167 -113662.8590 1317.6314 0.9365 0.0000 34975.7713 -53409.0055 306.4360 -88384.7768 -53229.2200 308.3482 -12475.9372 -158.9924 455639.3712 -26.5722 -22.4877 SMD 347300 -8.09389 -12.2156 2.32387 0 0 -145.512 PRESSURE: 347300 -11249.3 -402.366 130.206 -402.366 -11543.1 -154.462 126.806 -147.925 -13269.5 GPRESSURE: 347300 845.854 -157.742 88.1155 -204.481 923.026 -68.9159 85.1354 -155.335 -1204.25 PRESSAVG: 347300 781.397 -72.4223 73.3789 -72.4223 576.412 -182.701 68.1072 -181.988 -1306.41 GPRESSAVG: 347300 776.484 -71.977 69.3821 -86.1161 576.178 -182.423 57.4408 -190.35 -1305.16 ENERGY: 347300 6398.9168 12117.3987 4983.7434 250.4481 -113447.7256 1253.1597 0.6431 0.0000 34957.1140 -53486.3019 306.2725 -88443.4159 -53301.0087 307.3418 -12020.5919 188.2086 456563.5532 17.1318 15.8349 SMD 347400 -8.09561 -12.6212 2.75832 0 0 -296.785 PRESSURE: 347400 -11536.3 -336.888 -60.8721 -336.888 -12068 -407.946 -66.3502 -398.068 -13401.2 GPRESSURE: 347400 562.175 -10.7319 -92.6546 -273.152 446.692 -375.846 43.3271 -394.189 -1215.72 PRESSAVG: 347400 708.969 -146.362 88.6513 -146.362 408.692 -205.946 82.8698 -197.93 -1169.83 GPRESSAVG: 347400 715.679 -140.305 89.5538 -145.814 403.334 -195.202 86.0338 -191.478 -1174.51 ENERGY: 347400 6393.3141 12394.8649 4975.8260 238.1042 -113813.1535 1318.0695 1.4474 0.0000 35055.9848 -53435.5426 307.1387 -88491.5274 -53258.0393 307.0649 -12335.1485 -68.9503 455472.0003 -17.3898 -18.5005 SMD 347500 -7.60191 -12.6992 1.89217 -0 0 3.76383 PRESSURE: 347500 -11839.7 17.3436 -247.122 17.3436 -11988.7 46.4637 -251.337 42.9236 -13575.5 GPRESSURE: 347500 790.094 -140.022 -16.5058 40.7528 677.064 135.066 15.6332 37.9574 -960.729 PRESSAVG: 347500 715.038 -172.172 14.3909 -172.172 460.166 -197.222 9.57741 -194.005 -1224.89 GPRESSAVG: 347500 716.916 -175.573 15.8866 -158.442 461.379 -201.271 12.2636 -199.191 -1224.04 ENERGY: 347500 6372.7003 12155.9242 4954.6792 235.5597 -113680.0709 1384.8557 0.9552 0.0000 35125.0813 -53450.3153 307.7441 -88575.3966 -53267.6269 307.7938 -12467.9970 168.8095 455111.8872 -16.5618 -15.2501 SMD 347600 -7.70703 -12.5753 2.023 0 0 -42.0351 PRESSURE: 347600 -11893.4 -58.1794 -288.804 -58.1794 -11718.9 43.8048 -291.215 34.915 -14120.6 GPRESSURE: 347600 596.687 -157.53 -219.38 -170.49 366.756 62.1629 -228.033 -79.3344 -1578.36 PRESSAVG: 347600 695.48 -89.3501 -32.7813 -89.3501 636.801 -23.4733 -33.8884 -32.0765 -1351.45 GPRESSAVG: 347600 688.581 -84.5605 -35.442 -103.8 629.811 -25.9317 -27.946 -26.1566 -1353.09 ENERGY: 347600 6462.1219 12073.4160 5034.8185 249.8388 -113536.3044 1279.5407 1.2954 0.0000 35115.3568 -53319.9163 307.6589 -88435.2731 -53137.3340 306.8414 -12577.6179 -204.9736 455874.3096 -6.3893 -11.5649 SMD 347700 -7.7192 -12.4854 2.212 0 0 -108.041 PRESSURE: 347700 -11887.3 -485.399 36.8292 -485.399 -12246.4 -453.312 40.6594 -471.419 -14067 GPRESSURE: 347700 292.764 -250.405 73.712 -305.365 155.328 -580.271 -3.81099 -257.581 -1948.92 PRESSAVG: 347700 625.237 -203.095 35.4833 -203.095 580.197 -11.8878 35.9436 -26.4655 -1113.92 GPRESSAVG: 347700 617.084 -197.181 26.6625 -198.456 587.226 -16.2168 29.8994 -23.9897 -1114.2 ENERGY: 347700 6362.9986 12281.2386 4963.3761 245.9358 -113435.3234 1148.7812 1.3913 0.0000 35158.7594 -53272.8424 308.0392 -88431.6018 -53090.0726 308.2942 -12733.5708 -500.2756 456031.2937 30.5039 30.0377 SMD 347800 -7.49275 -12.7156 2.16472 0 0 -91.9629 PRESSURE: 347800 -11853.2 -96.8103 13.73 -96.8103 -11069.6 -235.861 22.4146 -254.518 -13049 GPRESSURE: 347800 634.317 132.209 167.47 222.399 1066.75 -93.3161 193.375 -182.708 -1068.66 PRESSAVG: 347800 730.84 -115.615 26.0761 -115.615 611.981 -65.1332 28.6136 -82.9346 -1325.81 GPRESSAVG: 347800 742.307 -121.466 41.7433 -114.607 613.061 -52.0592 17.1176 -85.9038 -1324.78 ENERGY: 347800 6338.1007 12182.2293 5043.4339 238.9577 -113757.2588 1502.8919 1.3558 0.0000 35169.8052 -53280.4842 308.1360 -88450.2894 -53092.5524 308.9639 -11990.6180 210.8030 456351.2872 5.6698 10.1952 SMD 347900 -7.43052 -12.6579 2.37252 0 0 -164.497 PRESSURE: 347900 -11436.4 -352.846 -180.349 -352.846 -11560.2 -81.7193 -169.919 -94.1723 -13333 GPRESSURE: 347900 713.586 -293.173 76.1445 -100.806 301.589 -209.995 182.791 -32.877 -1265.08 PRESSAVG: 347900 630.271 -98.2653 45.2354 -98.2653 631.044 -215.588 54.0576 -230.925 -1302.29 GPRESSAVG: 347900 625.983 -103.312 43.017 -89.04 624.921 -227.322 69.5507 -233.497 -1301.96 ENERGY: 347900 6273.8032 12278.4255 5019.5484 254.8462 -113351.1921 1219.7839 1.1367 0.0000 34982.3383 -53321.3098 306.4935 -88303.6481 -53133.6338 307.5789 -12109.8607 -83.3010 456903.2179 -13.6599 -17.0190 SMD 348000 -7.71753 -12.7577 2.38331 0 0 -168.595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 348000 -11287.1 -88.7245 65.552 -88.7245 -11342.4 -451.944 75.6911 -459.415 -13209.6 GPRESSURE: 348000 778.54 29.1354 283.255 -2.38835 751.718 -209.094 353.55 -151.99 -909.623 PRESSAVG: 348000 751.688 -99.4505 58.3459 -99.4505 534.255 -132.868 65.9078 -141.717 -1287.58 GPRESSAVG: 348000 750.992 -87.3553 52.9898 -113.502 537.279 -123.219 69.1364 -147.783 -1290.04 TIMING: 348000 CPU: 7938.04, 0.0228271/step Wall: 7938.04, 0.0228271/step, 35.8385 hours remaining, 175.964844 MB of memory 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 6410.7317 12190.5439 5011.1543 238.8511 -113583.3118 1317.6248 0.7290 0.0000 35249.6680 -53164.0090 308.8357 -88413.6770 -52982.1361 308.3742 -11946.3681 206.8783 456061.6165 -0.5473 -0.5892 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 -7.51134 -12.7839 2.5609 0 0 -230.635 PRESSURE: 348100 -11443.4 -10.1698 279.084 -10.1698 -11358.4 -38.8423 289.414 -42.6477 -13246.9 GPRESSURE: 348100 739.171 -133.966 377.896 -219.514 1158.48 -157.705 269.245 67.6446 -1081.35 PRESSAVG: 348100 639.773 -53.5329 -71.4982 -53.5329 710.414 -81.0858 -59.3825 -87.483 -1326.49 GPRESSAVG: 348100 651.199 -56.4835 -68.8764 -62.5284 707.634 -80.8011 -64.5105 -88.3598 -1320.19 ENERGY: 348100 6304.8418 12182.5056 5014.9170 227.0533 -113585.9330 1370.5361 0.8599 0.0000 35375.3022 -53109.9172 309.9364 -88485.2193 -52920.7370 308.7894 -12016.2314 272.1002 455766.0194 7.8989 12.8823 SMD 348200 -7.86196 -12.8222 2.05852 0 0 -56.4592 PRESSURE: 348200 -11645.2 -179.901 94.8956 -179.901 -11383.3 -308.153 104.788 -319.134 -13019.7 GPRESSURE: 348200 551.109 -41.0959 175.239 -201.206 858.826 -130.543 249.151 -374.544 -810.276 PRESSAVG: 348200 569.799 -215.505 -21.5732 -215.505 715.866 -126.045 -13.5003 -130.724 -1280.25 GPRESSAVG: 348200 558.385 -223.497 -24.3733 -212.341 715.16 -125.186 -19.8375 -116.638 -1283.28 ENERGY: 348200 6286.7472 12178.0073 4986.1190 241.8607 -113497.6065 1222.1057 0.9398 0.0000 35463.5169 -53118.3099 310.7093 -88581.8269 -52931.7824 308.9778 -12016.0315 199.8861 456860.8751 1.8047 -3.2455 LDB: ============= START OF LOAD BALANCING ============== 7951.23 LDB: ============== END OF LOAD BALANCING =============== 7951.23 SMD 348300 -7.58341 -12.9737 2.14075 0 0 -85.3733 PRESSURE: 348300 -12131.8 -491.445 -17.3721 -491.445 -12009.9 18.4586 0.516647 -0.256557 -13847.9 GPRESSURE: 348300 461.798 -336.848 38.3886 -234.621 454.701 -72.331 168.011 -27.5582 -1394.28 PRESSAVG: 348300 617.705 -147.056 125.625 -147.056 503.545 -85.7131 138.173 -99.2982 -1159.5 GPRESSAVG: 348300 614.531 -151.347 122.522 -136.14 514.009 -87.7367 148.546 -112.029 -1158.56 ENERGY: 348300 6512.3174 12176.3613 5043.5233 252.0249 -113714.5975 1326.1493 1.8976 0.0000 35270.6168 -53131.7068 309.0192 -88402.3236 -52952.4016 309.3848 -12663.2047 -159.2592 457376.9907 -12.7505 -10.0070 LDB: ============= START OF LOAD BALANCING ============== 7953.51 LDB: TIME 7953.51 LOAD: AVG 1.56257 MAX 1.63402 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2832 LDB: TIME 7953.51 LOAD: AVG 1.56257 MAX 1.63402 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2832 LDB: ============== END OF LOAD BALANCING =============== 7953.52 SMD 348400 -7.37259 -12.6459 1.97376 0 0 -27.7088 PRESSURE: 348400 -11836.6 -286.166 425.554 -286.166 -12195.4 -267.016 445.957 -280.221 -13558.4 GPRESSURE: 348400 437.349 -217.245 254.837 -278.21 176.788 -215.956 251.92 -127.791 -1785.22 PRESSAVG: 348400 656.412 -213.044 112.375 -213.044 502.413 -135.854 132.579 -153.106 -1158.62 GPRESSAVG: 348400 669.081 -189.541 119.039 -207.133 492.199 -144.664 125.261 -152.842 -1159.52 ENERGY: 348400 6412.7807 12214.3543 5004.7058 244.7492 -113514.0161 1212.7866 2.1003 0.0000 35202.0805 -53220.4587 308.4187 -88422.5392 -53039.0847 309.5711 -12530.1341 -390.3604 457794.3846 0.0691 0.5859 SMD 348500 -7.78577 -12.9346 2.36022 0 0 -162.31 PRESSURE: 348500 -11835.2 -298.91 218.488 -298.91 -12084.4 73.2228 233.957 65.153 -13145.8 GPRESSURE: 348500 345.885 -381.664 65.6735 -424.256 475.342 103.738 206.91 73.5957 -1182.69 PRESSAVG: 348500 667.915 -173.094 72.8352 -173.094 520.815 -112.493 89.0919 -120.84 -1083.94 GPRESSAVG: 348500 658.629 -186.575 63.5514 -185.3 523.013 -105.507 94.4681 -112.048 -1088.8 ENERGY: 348500 6442.7342 12258.7065 5045.5384 247.2992 -113527.4984 1244.5426 1.9743 0.0000 35048.7391 -53237.9642 307.0753 -88286.7033 -53050.7700 308.6492 -12355.1311 -120.4867 456958.4178 34.9318 30.9470 SMD 348600 -7.59735 -12.646 1.88516 -0 0 2.37693 PRESSURE: 348600 -11202.4 -7.54608 328.892 -7.54608 -11874.8 -4.63184 339.672 -11.8403 -13033.3 GPRESSURE: 348600 910.497 -22.8072 107.689 24.3909 637.839 37.5596 379.746 -138.616 -967.112 PRESSAVG: 348600 711.824 -240.697 79.8995 -240.697 466.907 -142.064 95.0778 -152.378 -1143.42 GPRESSAVG: 348600 709.927 -239.056 84.6306 -230.352 475.958 -151.862 98.5133 -156.967 -1148.44 ENERGY: 348600 6358.3131 12394.2227 5005.3199 247.2686 -113669.7931 1444.7256 1.6356 0.0000 34971.9644 -53246.3431 306.4026 -88218.3075 -53070.0272 308.2335 -12036.8378 193.7414 455830.5381 11.7706 12.4819 SMD 348700 -7.0469 -12.4485 1.95283 0 0 -21.4806 PRESSURE: 348700 -12174.6 -48.2309 237.405 -48.2309 -11850.8 -17.607 248.811 -28.9672 -13228.5 GPRESSURE: 348700 193.41 -149.819 139.339 85.0434 408 -56.9969 184.116 -75.6324 -1005.5 PRESSAVG: 348700 579.899 -63.8221 159.933 -63.8221 582.358 -73.5534 167.105 -79.792 -1129.84 GPRESSAVG: 348700 583.616 -71.8805 160.557 -67.9987 571.57 -64.6489 157.441 -77.8346 -1118.77 ENERGY: 348700 6533.4135 12277.5895 5008.3555 250.4681 -113619.8389 1251.2874 0.8612 0.0000 35070.9861 -53226.8776 307.2702 -88297.8637 -53044.8074 308.3359 -12417.9621 -134.6982 455455.1681 10.8041 12.1387 SMD 348800 -7.45414 -12.3678 1.73503 -0 0 53.8347 PRESSURE: 348800 -11294.3 -200.192 -11.6351 -200.192 -11957.6 133.91 -12.9243 133.014 -13249.8 GPRESSURE: 348800 768.042 -148.707 -40.5717 -28.0131 680.054 -22.5051 -231.258 6.9699 -1208.04 PRESSAVG: 348800 663.078 -112.801 146.019 -112.801 362.394 -42.9271 147.146 -45.6587 -1047.29 GPRESSAVG: 348800 657.668 -101.23 143.311 -118.074 366.17 -44.1879 156.557 -49.9253 -1051.03 ENERGY: 348800 6472.0874 12223.0145 5021.1448 237.7831 -113599.4598 1246.5161 0.6390 0.0000 35184.3313 -53213.9437 308.2632 -88398.2751 -53030.3094 308.7414 -12167.2292 80.0182 455420.3810 -7.2714 -9.0650 SMD 348900 -7.87598 -12.3072 1.61603 -0 0 94.8273 PRESSURE: 348900 -11507.7 -374.419 1.4589 -374.419 -12103.4 -14.9583 -4.06689 -14.5104 -12899.9 GPRESSURE: 348900 530.175 -428.566 5.24183 -164.568 102.134 57.0705 132.756 144.755 -724.066 PRESSAVG: 348900 710.896 -62.0037 76.7955 -62.0037 385.067 -66.0163 74.1549 -63.1158 -1058.17 GPRESSAVG: 348900 708.854 -61.9843 78.8338 -56.8541 391.572 -70.2146 63.3687 -51.8502 -1057.66 ENERGY: 348900 6352.8015 12325.5861 5031.3855 240.2449 -113545.9319 1209.2552 1.1857 0.0000 35163.6735 -53221.7994 308.0822 -88385.4729 -53033.9919 308.7148 -12170.3289 -30.5860 454972.9336 12.5990 14.2546 SMD 349000 -7.32518 -12.0572 1.84811 -0 -0 13.8564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 349000 -11382.8 -391.342 -42.3052 -391.342 -12049 -7.41462 -45.2117 -8.31911 -13326.3 GPRESSURE: 349000 468.526 -156.329 57.1072 -389.933 177.647 35.9859 94.4943 -44.8194 -1116.9 PRESSAVG: 349000 676.485 -200.536 48.6246 -200.536 367.711 -26.4579 45.3175 -28.5063 -1067 GPRESSAVG: 349000 682.49 -209.231 48.462 -200.267 358.177 -27.3077 47.3443 -24.6463 -1061.81 TIMING: 349000 CPU: 7960.79, 0.022752/step Wall: 7960.79, 0.022752/step, 35.7143 hours remaining, 175.964844 MB of memory 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 6446.9208 12210.9528 4977.0187 235.5807 -113132.5538 1062.3279 1.4195 0.0000 35019.3093 -53179.0241 306.8174 -88198.3334 -53003.0477 308.1104 -12252.7230 -156.9081 455519.9726 -7.6001 -7.0474 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 -6.9934 -12.1495 2.39024 0 0 -174.822 PRESSURE: 349100 -11045.6 -240.944 211.495 -240.944 -11937.5 68.9544 221.857 70.4582 -13303.8 GPRESSURE: 349100 695.666 -368.749 328.901 -133.634 604.811 55.1856 507.579 -42.5049 -1397.89 PRESSAVG: 349100 664.093 -87.9242 126.577 -87.9242 592.298 21.5293 134.864 15.6589 -1102.03 GPRESSAVG: 349100 662.988 -88.3112 131.353 -85.9372 598.512 29.3348 133.808 -4.16841 -1114.63 ENERGY: 349100 6453.6657 12169.1488 4973.4445 230.8852 -112992.5566 926.0211 1.0972 0.0000 34930.0388 -53308.2553 306.0353 -88238.2941 -53119.4711 307.9290 -12095.6332 -32.4722 456325.0110 51.4544 48.9574 SMD 349200 -7.9204 -12.4501 1.78799 -0 0 34.0485 PRESSURE: 349200 -11085.1 -255.52 68.2647 -255.52 -12100.9 -3.05581 68.6168 -1.52758 -12617.9 GPRESSURE: 349200 857.206 -158.398 30.4505 -156.646 647.822 -133.434 64.6651 94.9365 -804.147 PRESSAVG: 349200 612.402 -223.075 180.785 -223.075 468.783 -45.3947 185.324 -44.234 -1132.99 GPRESSAVG: 349200 612.625 -228.818 181.648 -215.467 466.852 -55.1771 190.095 -35.4902 -1120.92 ENERGY: 349200 6395.0323 12241.5567 4981.6625 253.6177 -113581.8297 1244.8542 0.8195 0.0000 35164.6668 -53299.6200 308.0909 -88464.2868 -53108.9050 308.1618 -11934.6466 233.6268 455010.4907 -17.2689 -13.8128 SMD 349300 -7.69037 -12.8779 2.21897 0 0 -116.021 PRESSURE: 349300 -11768.3 37.1712 369.927 37.1712 -12127.1 17.3717 380.121 30.8066 -13327.7 GPRESSURE: 349300 442.878 -180.733 373.644 32.8761 550.045 235.204 225.875 -58.6986 -1325.83 PRESSAVG: 349300 542.199 -117.148 128.041 -117.148 537.732 -47.4239 131.994 -42.4794 -1093.2 GPRESSAVG: 349300 544.107 -108.593 127.282 -131.603 540.522 -44.8833 134.495 -40.8707 -1091.95 ENERGY: 349300 6365.7954 12179.0640 5029.6170 242.8746 -113588.8653 1282.6282 1.2426 0.0000 35176.8937 -53310.7496 308.1981 -88487.6434 -53118.8179 307.9774 -12407.7273 -110.9673 455870.6451 -4.4222 -2.4399 SMD 349400 -7.36345 -12.6848 2.37936 0 0 -172.086 PRESSURE: 349400 -12116 106.013 36.1796 106.013 -12084.5 -268.319 43.7322 -260.556 -13658.7 GPRESSURE: 349400 171.399 110.39 -112.009 -53.852 220.771 -132.983 4.91378 -16.4252 -1555.43 PRESSAVG: 349400 600.874 1.40585 45.9522 1.40585 564.729 -70.3243 58.1164 -61.6905 -1119.75 GPRESSAVG: 349400 601.779 7.88467 38.8015 1.1796 560.089 -66.0714 55.5317 -60.267 -1123.22 ENERGY: 349400 6464.3392 12304.9178 4949.3144 241.4722 -113301.2151 1051.2159 0.8164 0.0000 35021.6392 -53267.4999 306.8378 -88289.1392 -53085.3354 308.0639 -12619.7225 -387.7541 455587.4593 15.2854 12.8834 SMD 349500 -7.52337 -12.5902 2.55603 0 0 -233.808 PRESSURE: 349500 -11845.6 122.405 60.3381 122.405 -11842.8 -522.197 68.4228 -511.354 -13354.4 GPRESSURE: 349500 524.197 65.6757 -13.2955 -98.8327 600.781 -292.927 130.023 -194.105 -1080.79 PRESSAVG: 349500 640.516 -29.3183 125.475 -29.3183 401.266 -94.9629 132.947 -87.673 -1130.78 GPRESSAVG: 349500 640.262 -28.8615 130.756 -26.1234 405.046 -82.7961 128.927 -86.434 -1131.51 ENERGY: 349500 6382.2295 12331.6236 4995.8116 253.7468 -113755.3504 1305.2403 1.6655 0.0000 35297.3815 -53187.6516 309.2537 -88485.0331 -53000.5664 308.5251 -12347.5901 14.7282 454775.4086 -29.6650 -28.7350 SMD 349600 -7.68548 -12.8635 2.15722 0 0 -95.6096 PRESSURE: 349600 -11957.3 -246.233 -29.801 -246.233 -12287.9 -51.1387 -9.14516 -42.5053 -13023.1 GPRESSURE: 349600 360.97 -195.386 19.6889 -121.481 328.886 47.1288 -7.30838 -97.2534 -870.814 PRESSAVG: 349600 556.273 -38.9849 73.2628 -38.9849 359.291 -105.029 90.1737 -96.7038 -943.37 GPRESSAVG: 349600 551.46 -42.2139 70.0901 -32.4269 367.287 -115.166 92.7583 -107.999 -943.697 ENERGY: 349600 6494.8772 12343.3871 5034.3612 240.2611 -113512.0039 1171.0683 3.4240 0.0000 35045.5382 -53179.0868 307.0472 -88224.6251 -52995.0490 308.6744 -12422.7692 -60.3194 455364.2138 -9.2685 -8.3167 SMD 349700 -7.66949 -12.997 1.82327 -0 0 20.0553 PRESSURE: 349700 -11756.3 -503.856 585.627 -503.856 -11723.7 -59.88 605.929 -53.3804 -12753.3 GPRESSURE: 349700 734.682 -356.021 467.888 -208.206 727.264 39.7784 353.779 -54.1269 -679.694 PRESSAVG: 349700 739.259 -72.3138 162.815 -72.3138 441.004 32.3676 181.907 41.0643 -1107.03 GPRESSAVG: 349700 740.179 -68.769 159.408 -75.4862 431.825 27.5655 179.886 48.917 -1107.59 ENERGY: 349700 6401.7737 12337.9263 5069.9599 247.7746 -113513.9358 1261.2683 2.8329 0.0000 35012.6922 -53179.7080 306.7594 -88192.4001 -52996.1233 308.3774 -12077.7540 260.7505 455219.3032 24.4106 21.4702 SMD 349800 -7.31483 -12.8149 1.97047 0 0 -31.4291 PRESSURE: 349800 -11075.3 59.4587 -451.857 59.4587 -11767.1 -290.072 -437.368 -287.327 -13394.8 GPRESSURE: 349800 1102.12 230.157 -494.307 117.593 460.647 -143.96 -215.667 -22.3957 -1073.23 PRESSAVG: 349800 705.588 -130.72 17.5045 -130.72 469.699 -18.4246 35.6169 -12.9706 -1176.34 GPRESSAVG: 349800 705.182 -133.898 20.9702 -143.845 467.396 -20.2733 35.3412 -11.8085 -1176.39 ENERGY: 349800 6343.6122 12289.0980 5058.1867 249.5685 -113590.7237 1308.2411 2.2332 0.0000 35234.0770 -53105.7071 308.6991 -88339.7841 -52925.0131 308.7463 -12079.0503 163.1786 455034.4701 -0.3504 -1.2705 SMD 349900 -7.40746 -12.6567 2.23094 0 0 -122.261 PRESSURE: 349900 -11567.4 -203.195 159.444 -203.195 -12119.9 -104.217 173.944 -93.6955 -12978.7 GPRESSURE: 349900 552.454 -126.675 183.983 31.3377 382.708 -47.7615 134.968 -247.822 -948.563 PRESSAVG: 349900 757.396 -88.6359 132.246 -88.6359 508.668 -68.686 144.76 -60.7043 -1221.51 GPRESSAVG: 349900 757.925 -97.9516 129.865 -63.4081 512.112 -66.3888 144.75 -53.3482 -1222.41 ENERGY: 349900 6444.1658 12232.4304 5079.5328 260.7769 -113364.6899 1116.6681 2.1523 0.0000 35145.8586 -53083.1051 307.9262 -88228.9637 -52905.8956 308.8035 -12221.9939 -4.4668 455178.5277 14.8500 15.8747 SMDTITLE: TS CURRENT_POSITION FORCE SMD 350000 -7.51465 -13.1331 2.07654 0 0 -68.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 350000 -11482.2 -118.375 -118.12 -118.375 -12035.3 20.2465 -102.149 26.2633 -13272.3 GPRESSURE: 350000 482.407 91.415 -178.804 158.073 407.248 -41.8496 -189.344 19.7328 -1330.98 PRESSAVG: 350000 670.947 -130.477 113.802 -130.477 534.852 -56.3683 131.057 -47.0816 -1182.24 GPRESSAVG: 350000 667.1 -122.651 120.916 -144.979 527.813 -53.1181 125.241 -53.1286 -1180.02 TIMING: 350000 CPU: 7983.58, 0.0227898/step Wall: 7983.58, 0.0227898/step, 35.7674 hours remaining, 175.964844 MB of memory 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 6430.7181 12358.1460 5065.1241 225.6267 -113255.0101 931.1699 1.1494 0.0000 35289.5702 -52953.5056 309.1853 -88243.0758 -52768.3663 309.0386 -12263.2842 -147.1082 455937.9377 7.8537 4.9643 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 -7.4895 -12.7494 2.35941 0 0 -167.586 PRESSURE: 350100 -11451.2 -127.764 3.77858 -127.764 -12351.1 -99.6204 18.0897 -94.94 -13228.6 GPRESSURE: 350100 458.917 33.3599 102.132 -62.3652 304.945 136.851 -3.21769 -298.526 -1096.01 PRESSAVG: 350100 712.833 -145.548 64.7515 -145.548 428.807 -118.927 77.0811 -112.02 -1215.74 GPRESSAVG: 350100 711.532 -149.434 72.7301 -152.009 439.83 -120.093 83.9531 -115.489 -1216.51 ENERGY: 350100 6517.8050 12293.2768 5059.7753 277.0165 -113474.3706 1201.7105 1.9031 0.0000 35207.9622 -52914.9211 308.4703 -88122.8834 -52731.2675 309.0747 -12343.6479 -110.7152 455708.7716 -24.7008 -21.7144 SMD 350200 -7.19672 -12.849 2.52979 0 0 -227.122 PRESSURE: 350200 -11404.4 43.0596 61.4185 43.0596 -12112.4 -181.194 79.5111 -181.744 -13326.2 GPRESSURE: 350200 875.849 -52.5458 251.081 82.2751 441.099 -243.355 103.852 -283.165 -1296.97 PRESSAVG: 350200 754.507 -86.2289 102.48 -86.2289 509.702 -89.2948 115.85 -86.2896 -1192.89 GPRESSAVG: 350200 773.016 -88.004 91.4482 -83.2175 507.284 -94.8705 111.417 -92.3146 -1197.13 ENERGY: 350200 6427.9682 12289.4132 5031.5993 262.4052 -113370.1243 1179.9141 1.3639 0.0000 35238.5487 -52938.9117 308.7382 -88177.4604 -52755.0383 309.8127 -12280.9818 6.6588 456100.3436 23.7744 27.7224 SMD 350300 -7.80854 -13.0267 2.25683 0 0 -132.645 PRESSURE: 350300 -12094.7 -606.977 407.77 -606.977 -12394.7 -571.469 417.159 -562.048 -13650.6 GPRESSURE: 350300 225.341 -370.386 456.272 -343.118 396.217 -324.424 157.905 -297.426 -1609.98 PRESSAVG: 350300 742.751 -215.029 130.017 -215.029 479.293 -198.254 141.025 -194.11 -1254.26 GPRESSAVG: 350300 734.528 -206.899 120.965 -207.421 472.963 -201.042 145.999 -180.346 -1255.47 ENERGY: 350300 6506.2004 12271.6659 5002.6233 244.7719 -113058.0479 1002.9142 1.6281 0.0000 35068.8483 -52959.3959 307.2514 -88028.2442 -52778.2588 309.1166 -12713.3516 -329.4725 456316.7290 -10.7376 -15.9945 SMD 350400 -7.46965 -12.7545 2.12804 0 0 -88.2505 PRESSURE: 350400 -11353.8 -680.709 -203.845 -680.709 -11891.1 -385.362 -185.209 -378.91 -13055.2 GPRESSURE: 350400 802.412 -411.752 -95.9485 -231.544 588.637 -256.827 -97.9449 -316.614 -955.332 PRESSAVG: 350400 745.571 -298.579 119.522 -298.579 507.454 -103.835 131.775 -97.1946 -1221.58 GPRESSAVG: 350400 739.162 -303.257 131.287 -305.138 506.77 -100.147 129.155 -103.817 -1216.3 ENERGY: 350400 6367.8195 12364.8209 5049.8155 248.1642 -113275.7091 1208.2487 1.8569 0.0000 35062.5820 -52972.4013 307.1965 -88034.9833 -52788.0234 308.8776 -12100.0493 145.2391 456390.7436 10.4832 9.8784 SMD 350500 -7.78126 -13.116 2.13509 0 0 -91.0485 PRESSURE: 350500 -11818.3 -745.001 -34.9326 -745.001 -12378.2 -103.959 -16.8216 -98.9767 -13496 GPRESSURE: 350500 248.292 -228.137 39.665 -472.192 -136.194 -36.2898 20.6068 -22.3985 -1858.01 PRESSAVG: 350500 761.137 -302.45 -2.14908 -302.45 484.603 -94.9265 20.9464 -94.1941 -1237.58 GPRESSAVG: 350500 765.79 -299.647 4.82268 -298.315 482.586 -82.7208 23.7063 -94.5861 -1239.75 ENERGY: 350500 6465.4348 12373.5027 5121.8151 232.5731 -113441.5094 1175.9640 1.2898 0.0000 35167.5864 -52903.3434 308.1165 -88070.9298 -52715.2773 309.7650 -12564.1726 -581.9693 457554.0445 2.7215 2.8754 SMD 350600 -7.68709 -12.9015 2.19567 0 0 -112.443 PRESSURE: 350600 -11278.2 -217.204 -336.085 -217.204 -12233.8 -176.826 -312.256 -173.476 -12671.4 GPRESSURE: 350600 692.523 -172 -300.689 -204.234 258.563 5.98867 -177.946 -161.926 -1170.86 PRESSAVG: 350600 764.883 -222.202 120.67 -222.202 473.233 12.1394 138.554 14.8166 -1250.33 GPRESSAVG: 350600 758.348 -219.106 110.168 -220.455 479.384 7.28221 125.714 15.2532 -1256.11 ENERGY: 350600 6301.1727 12409.8428 5003.7833 255.0731 -113481.2550 1074.7836 1.9081 0.0000 35526.9990 -52907.6924 311.2655 -88434.6914 -52720.8878 310.3343 -12061.1029 -73.2589 455419.8039 -4.0715 -6.1245 SMD 350700 -7.43086 -12.9599 2.0941 0 0 -77.5046 PRESSURE: 350700 -11449.6 -269.217 10.1219 -269.217 -11291.3 -390.719 37.8376 -387.462 -13065.6 GPRESSURE: 350700 778.898 -130.655 -48.2054 -143.486 919.203 -338.325 70.4432 -399.484 -1208.71 PRESSAVG: 350700 714.652 -191.053 147.114 -191.053 435.13 -114.028 175.019 -113.673 -1167.84 GPRESSAVG: 350700 725.69 -200.623 148.967 -201.303 433.106 -117.181 189.156 -111.687 -1168.05 ENERGY: 350700 6488.2174 12248.6358 5057.3351 257.7223 -113680.5792 1378.3770 2.3744 0.0000 35279.8790 -52968.0382 309.1004 -88247.9172 -52778.3616 309.0506 -11935.5072 163.1319 455238.3502 -6.0179 -3.0853 SMD 350800 -7.87182 -13.1138 2.07387 0 0 -70.8221 PRESSURE: 350800 -11452 -185.718 258.808 -185.718 -11565.9 155.446 279.732 157.193 -13631.4 GPRESSURE: 350800 754.482 -228.251 115.821 51.6673 724.794 277.426 67.5972 1.41751 -1646.52 PRESSAVG: 350800 693.993 -172.585 110.183 -172.585 472.151 -126.589 134.723 -123.421 -1211.46 GPRESSAVG: 350800 693.102 -172.209 107.742 -166.783 472.261 -121.012 144.656 -117.575 -1208.49 ENERGY: 350800 6457.2159 12285.3244 5079.7690 244.6524 -113237.7234 994.9816 1.5496 0.0000 35273.2328 -52900.9976 309.0421 -88174.2305 -52711.8997 309.3583 -12216.4396 -55.7496 455623.0194 -15.1052 -14.3755 SMD 350900 -7.58734 -13.1711 2.03042 0 0 -56.0758 PRESSURE: 350900 -11612.7 -323.592 532.603 -323.592 -11771.9 -217.233 555.284 -218.343 -13820.3 GPRESSURE: 350900 517.268 -271.155 -12.2575 -262.023 754.091 20.3146 38.5542 -143.552 -1825.5 PRESSAVG: 350900 781.51 -229.214 117.397 -229.214 541.165 -110.603 137.2 -112.208 -1296.76 GPRESSAVG: 350900 771.535 -226.603 113.88 -226.817 545.554 -119.999 126.144 -118.975 -1291.79 ENERGY: 350900 6398.5351 12441.3782 5036.9878 232.7790 -113454.8267 1192.9184 1.5753 0.0000 35369.7383 -52780.9146 309.8876 -88150.6529 -52599.9794 310.3924 -12401.6124 -184.7141 456060.4309 8.6392 8.4332 SMD 351000 -7.62323 -12.96 1.61984 -0 0 86.2088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 351000 -11108.4 -742.421 295.08 -742.421 -11959.7 -158.094 320.094 -159.82 -13003.2 GPRESSURE: 351000 1258.29 -323.885 18.6611 -381.722 698.3 -102.413 55.9399 -162.381 -1091.06 PRESSAVG: 351000 728.376 -238.176 154.37 -238.176 506.655 -93.4482 181.758 -93.0701 -1079.6 GPRESSAVG: 351000 730.144 -234.576 156.385 -238.074 510.238 -85.5048 186.136 -85.87 -1078.46 TIMING: 351000 CPU: 8006.39, 0.0228057/step Wall: 8006.39, 0.0228057/step, 35.7859 hours remaining, 175.964844 MB of memory 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 6374.4347 12380.0213 5055.2001 254.3632 -113676.9804 1273.1455 2.1445 0.0000 35520.0730 -52817.5980 311.2048 -88337.6711 -52632.9899 310.7740 -12023.7857 288.5093 456148.4995 51.8091 53.9724 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 -7.76998 -13.0324 2.04542 0 0 -61.9807 PRESSURE: 351100 -11961.8 -293.259 221.073 -293.259 -11462 -142.36 239.536 -149.273 -13423.3 GPRESSURE: 351100 514.563 -11.4491 217.801 184.119 1025.37 -161.944 216.423 -79.1332 -1292.56 PRESSAVG: 351100 572.105 -199.797 210.115 -199.797 528.12 -80.3326 232.084 -88.0792 -1208.85 GPRESSAVG: 351100 576.905 -193.653 215.297 -203.29 513.346 -89.2438 232.762 -89.465 -1209.29 ENERGY: 351100 6454.0372 12412.7728 4978.4237 243.4324 -113488.0021 1113.5560 1.5838 0.0000 35500.8567 -52783.3395 311.0364 -88284.1963 -52597.7991 311.2365 -12282.3748 82.4590 455976.1162 -36.2090 -39.6809 SMD 351200 -7.45432 -13.0629 2.05224 0 0 -64.6982 PRESSURE: 351200 -11462.8 -339.278 -54.4419 -339.278 -11549.2 -200.752 -40.0347 -206.636 -12611.7 GPRESSURE: 351200 835.177 -101.74 51.4505 -212.405 787.98 -172.799 102.618 -98.8727 -582.204 PRESSAVG: 351200 657.647 -224.363 193.22 -224.363 475.093 -64.1706 209.8 -72.4435 -1150.06 GPRESSAVG: 351200 653.643 -233.171 191.017 -230.045 471.43 -56.3928 213.18 -65.9123 -1149.81 ENERGY: 351200 6401.0414 12274.1508 5053.6767 256.7786 -113399.5756 1390.7876 0.8423 0.0000 35348.1066 -52674.1916 309.6981 -88022.2982 -52489.8297 310.3025 -11874.5693 346.9844 455605.6993 -5.7743 -8.2469 SMD 351300 -7.62239 -12.7492 1.91913 0 0 -18.8041 PRESSURE: 351300 -11741.4 -169.854 158.758 -169.854 -12374.6 41.9207 170.896 42.0949 -13229.3 GPRESSURE: 351300 280.925 -23.2856 252.737 -169.69 18.0136 -34.5541 123.311 269.917 -1337.98 PRESSAVG: 351300 685.248 -211.793 198.594 -211.793 532.938 -71.6337 209.581 -72.1517 -1170.31 GPRESSAVG: 351300 684.91 -216.635 191.496 -203.314 541.205 -74.7991 197.788 -77.4889 -1179.37 ENERGY: 351300 6351.3284 12324.2566 5038.5958 237.6676 -113191.3500 1054.4421 1.1571 0.0000 35522.4601 -52661.4424 311.2257 -88183.9025 -52469.5995 310.5767 -12448.4620 -346.3486 456150.2101 15.9594 15.5825 SMD 351400 -7.69779 -13.3354 1.82142 -0 0 14.7925 PRESSURE: 351400 -10921.2 -96.01 161.492 -96.01 -11694.5 -0.396156 188.459 5.37883 -12960.4 GPRESSURE: 351400 892 40.6525 -48.7072 -30.1896 644.413 149.713 146.237 147.761 -919.514 PRESSAVG: 351400 702.616 -79.2917 32.055 -79.2917 473.053 -23.7267 53.5107 -21.3015 -1228.09 GPRESSAVG: 351400 705.418 -74.8981 35.1017 -90.0321 476.959 -20.6834 46.1424 -21.8348 -1233.72 ENERGY: 351400 6423.5351 12231.4975 5050.7255 254.6636 -113228.8994 1163.0672 3.2277 0.0000 35383.4630 -52718.7199 310.0079 -88102.1829 -52526.9339 310.5891 -11858.6854 205.6330 455582.0938 -17.4724 -17.1145 SMD 351500 -7.86297 -13.1299 2.01052 0 0 -51.247 PRESSURE: 351500 -11671.4 42.7366 5.58001 42.7366 -11731.6 -423.588 32.0537 -413.232 -12759.6 GPRESSURE: 351500 548.16 -160.131 -23.4723 -89.6491 422.088 -381.929 -7.15684 -167.809 -829.453 PRESSAVG: 351500 704.994 -42.2954 168.071 -42.2954 537.989 -99.8803 192.271 -91.7663 -1187.36 GPRESSAVG: 351500 706.495 -45.5075 168.592 -42.6169 526.721 -111.097 201.869 -85.5726 -1179.32 ENERGY: 351500 6399.1968 12266.2494 5068.3368 248.3197 -113362.2116 1149.4603 3.5923 0.0000 35455.3278 -52771.7285 310.6375 -88227.0563 -52575.9792 309.9535 -12054.1941 46.9316 455276.9628 18.5398 17.9653 SMD 351600 -7.53917 -13.1985 1.55423 -0 0 106.917 PRESSURE: 351600 -11371.8 -254.625 18.7954 -254.625 -11851.6 -691.982 40.9191 -689.286 -13281.7 GPRESSURE: 351600 643.768 -226.159 116.453 -119.782 396.337 -321.078 65.0546 -372.899 -1341.81 PRESSAVG: 351600 718.456 -92.7551 99.9442 -92.7551 410.074 -158.505 122.729 -150.037 -1191.71 GPRESSAVG: 351600 719.523 -87.9174 96.5313 -88.8855 414.715 -148.345 116.74 -158.676 -1193.84 ENERGY: 351600 6464.4931 12337.9464 5102.8305 258.3025 -113435.4810 1128.6601 2.2846 0.0000 35392.7526 -52748.2112 310.0893 -88140.9638 -52569.3017 310.2573 -12168.3701 -100.5684 455132.8144 -21.0597 -19.8670 SMD 351700 -7.5272 -13.2149 1.81976 -0 0 14.3268 PRESSURE: 351700 -11411.5 249.211 -443.266 249.211 -12091.6 -608.69 -426.585 -606.375 -13279.9 GPRESSURE: 351700 595.072 73.0885 -312.158 73.2381 288.239 -327.088 -277.337 -376.532 -1174.04 PRESSAVG: 351700 672.78 -235.563 58.2208 -235.563 544.941 -199.578 76.0005 -194.86 -1293.1 GPRESSAVG: 351700 671.67 -249.441 60.8973 -239.548 549.117 -195.282 85.7964 -202.318 -1283.89 ENERGY: 351700 6481.6002 12329.1115 5058.9326 243.9693 -113318.9872 1100.6721 1.0073 0.0000 35238.3434 -52865.3510 308.7364 -88103.6944 -52680.0868 309.9731 -12260.9701 -96.9102 456477.0936 -25.1250 -21.0349 SMD 351800 -7.67879 -13.1459 1.65529 -0 0 71.1155 PRESSURE: 351800 -11671.9 291.285 -161.941 291.285 -11526.9 -553.462 -151.793 -536.893 -13034.7 GPRESSURE: 351800 450.336 22.4583 -141.484 159.385 694.7 -220.483 -90.2703 -485.459 -944.2 PRESSAVG: 351800 733.785 -61.9737 -22.6192 -61.9737 433.139 -167.024 -5.21047 -158.052 -1199.69 GPRESSAVG: 351800 735.698 -54.4212 -14.351 -54.7162 435.76 -180.688 -11.432 -146.68 -1196.31 ENERGY: 351800 6420.2790 12392.5142 5050.9372 265.6766 -113771.9954 1445.1091 1.9082 0.0000 35281.6483 -52913.9228 309.1159 -88195.5711 -52731.1737 310.0923 -12077.8012 66.9455 455862.9066 -10.9230 -8.2831 SMD 351900 -7.76465 -13.4654 2.19407 0 0 -116.401 PRESSURE: 351900 -11651.3 -36.1412 -315.579 -36.1412 -12014.2 106.046 -297.844 115.397 -13410.3 GPRESSURE: 351900 669.326 -303.806 -236.041 -201.319 472.006 104.329 -307.147 131.374 -1369.7 PRESSAVG: 351900 703.872 -104.754 -53.4452 -104.754 622.037 29.3638 -38.3096 43.8449 -1305.58 GPRESSAVG: 351900 698.769 -104.279 -65.1078 -110.862 621.493 33.6797 -25.64 31.9409 -1308.35 ENERGY: 351900 6481.9223 12279.8913 5053.7745 240.5248 -113670.2831 1211.3862 2.0700 0.0000 35417.0290 -52983.6849 310.3020 -88400.7139 -52796.6894 309.5786 -12358.5858 -76.1220 456880.6481 6.7778 3.9697 SMD 352000 -7.56227 -13.1824 2.24209 0 0 -133.431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 352000 -11036.5 50.7926 -30.8128 50.7926 -11593.7 99.5948 -14.2913 113.411 -13831.6 GPRESSURE: 352000 855.096 -88.3171 -143.595 -107.99 515.185 -118.253 -140.571 89.8976 -1383.25 PRESSAVG: 352000 760.773 -135.038 -22.2711 -135.038 565.204 -75.4246 -6.06268 -64.3403 -1298.65 GPRESSAVG: 352000 761.053 -138.368 -18.5466 -126.234 559.391 -72.0416 -25.3843 -59.9135 -1299.84 TIMING: 352000 CPU: 8029.17, 0.0227841/step Wall: 8029.17, 0.0227841/step, 35.7458 hours remaining, 175.964844 MB of memory 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 6454.6263 12366.2585 5012.3016 245.2162 -113277.5678 1063.8397 1.6115 0.0000 35198.0710 -52935.6430 308.3836 -88133.7139 -52754.2314 310.4615 -12153.9350 -4.3212 457408.3667 9.1079 6.8671 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 -7.54478 -13.0829 1.83099 -0 0 9.03439 PRESSURE: 352100 -11482.2 -28.1113 271.398 -28.1113 -12115.6 265.247 284.239 284.653 -13808.9 GPRESSURE: 352100 602.785 111.981 220.759 -71.9224 20.7275 -98.3029 114.451 -103.175 -1658.1 PRESSAVG: 352100 685.678 -93.0494 48.684 -93.0494 631.985 -23.4191 69.3228 -15.3511 -1358.54 GPRESSAVG: 352100 681.69 -78.9568 50.6886 -92.5746 632.447 -21.5278 86.6152 -17.8483 -1360.96 ENERGY: 352100 6363.1345 12303.6632 5065.0304 229.7307 -113409.1906 1106.9686 1.7662 0.0000 35351.0915 -52987.8055 309.7243 -88338.8970 -52795.7331 309.4400 -12468.8885 -344.8624 456630.7909 -13.6258 -15.6072 SMD 352200 -7.45442 -13.0969 2.1125 0 0 -89.1058 PRESSURE: 352200 -11749.4 136.16 -70.9486 136.16 -12058.5 609.884 -53.9657 622.837 -12739.4 GPRESSURE: 352200 600.5 133.297 -183.218 16.1993 489.193 369.163 -175.396 246.547 -824.499 PRESSAVG: 352200 691.309 -74.1773 130.98 -74.1773 562.776 138.559 144.571 157.344 -1221.99 GPRESSAVG: 352200 691.061 -79.4965 127.709 -85.7009 568.511 142.391 144.278 155.18 -1228.7 ENERGY: 352200 6382.9342 12377.4459 4995.2830 247.9095 -113275.7679 983.4819 2.3431 0.0000 35331.6200 -52954.7502 309.5537 -88286.3702 -52760.7424 308.3986 -12182.4285 88.3977 457020.7502 10.6972 10.2898 LDB: ============= START OF LOAD BALANCING ============== 8042.38 LDB: ============== END OF LOAD BALANCING =============== 8042.38 SMD 352300 -7.4338 -12.9529 2.06155 0 0 -71.7551 PRESSURE: 352300 -11622.9 38.4508 318.51 38.4508 -12096.8 -43.6147 335.482 -32.4477 -13900.9 GPRESSURE: 352300 272.204 -25.6856 278.622 -36.2324 254.715 29.4349 207.054 63.792 -1856.75 PRESSAVG: 352300 652.604 -30.6148 45.7348 -30.6148 618.269 21.0583 65.0972 33.8423 -1192.83 GPRESSAVG: 352300 656.804 -30.3744 38.6221 -31.4028 611.132 5.89026 78.9647 44.237 -1187.98 ENERGY: 352300 6410.1659 12336.3117 5007.2376 234.8009 -113419.8336 1224.3856 2.9839 0.0000 35279.5511 -52924.3969 309.0975 -88203.9479 -52734.2701 308.7186 -12540.1846 -443.2778 456691.1154 26.0148 26.6520 LDB: ============= START OF LOAD BALANCING ============== 8044.67 LDB: TIME 8044.67 LOAD: AVG 1.56291 MAX 1.62576 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28465 LDB: TIME 8044.67 LOAD: AVG 1.56291 MAX 1.62576 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28465 LDB: ============== END OF LOAD BALANCING =============== 8044.68 SMD 352400 -7.47375 -12.8619 1.7243 -0 0 45.0587 PRESSURE: 352400 -10511.5 96.8368 305.369 96.8368 -11322.1 -33.4971 327.765 -25.1613 -12763.1 GPRESSURE: 352400 1340.69 -8.32456 229.581 124.453 824.53 145.113 390.717 46.9762 -845.121 PRESSAVG: 352400 716.917 -9.5778 86.0648 -9.5778 535.188 -24.0203 103.823 -19.7591 -1276.97 GPRESSAVG: 352400 715.652 -16.8387 94.0506 -7.36948 542.895 -20.5589 73.9698 -15.5355 -1274.87 ENERGY: 352400 6323.1161 12349.1141 5007.5118 236.5315 -113413.4525 1303.8072 3.6402 0.0000 35258.6014 -52931.1301 308.9139 -88189.7315 -52745.8670 308.8352 -11532.2184 440.0333 455499.7654 -8.2874 -5.4422 SMD 352500 -7.31863 -13.0307 2.20801 0 0 -123.329 PRESSURE: 352500 -12156.4 191.05 125.756 191.05 -11990.1 -7.37609 146.177 -0.519734 -13232.8 GPRESSURE: 352500 207.307 108.07 198.093 192.742 334.001 -73.0568 104.35 281.92 -1235.94 PRESSAVG: 352500 630.72 -59.3682 75.8441 -59.3682 528.536 21.6533 97.5474 31.4998 -1209.67 GPRESSAVG: 352500 640.063 -54.5406 77.8853 -62.6951 525.159 24.2817 105.416 21.1284 -1209.32 ENERGY: 352500 6344.0112 12345.7651 5033.6071 240.5378 -113145.6605 974.4620 1.9139 0.0000 35280.6980 -52924.6654 309.1075 -88205.3634 -52735.7341 309.4128 -12459.7786 -231.5435 456396.5445 -16.8054 -14.7009 SMD 352600 -7.71848 -12.7647 1.82476 -0 0 9.46168 PRESSURE: 352600 -11489.6 -46.1389 197.764 -46.1389 -11831.4 -16.9244 208.494 3.00734 -13375 GPRESSURE: 352600 797.875 -155.192 166.803 -47.3611 505.301 61.6828 -77.4428 137.605 -1330.07 PRESSAVG: 352600 609.423 -42.8742 15.7759 -42.8742 617.443 61.7497 29.6556 77.9365 -1227.78 GPRESSAVG: 352600 601.534 -50.2413 15.3226 -34.0272 615.873 62.41 41.9564 85.4685 -1223.86 ENERGY: 352600 6379.5705 12308.4051 5081.5752 241.4777 -113414.2204 1310.9115 2.0245 0.0000 35143.4006 -52946.8552 307.9046 -88090.2558 -52757.5708 309.0282 -12232.0027 -8.9659 455482.1485 -0.3056 -2.1492 SMD 352700 -7.23916 -13.0801 2.16221 0 0 -108.112 PRESSURE: 352700 -11386.5 306.788 -127.983 306.788 -11607.1 267.521 -108.17 265.909 -13347.3 GPRESSURE: 352700 677.654 43.2151 -178.873 195.391 378.381 88.5375 3.64986 100.634 -1434.6 PRESSAVG: 352700 674.856 65.1283 -105.583 65.1283 617.131 -13.2994 -93.3473 -6.10766 -1249.37 GPRESSAVG: 352700 664.84 72.9968 -104.255 55.3183 617.564 -17.4976 -101.206 -8.63246 -1251.85 ENERGY: 352700 6372.5250 12322.5342 5058.7029 238.5912 -113235.5448 1101.7440 0.8146 0.0000 35235.0339 -52905.5989 308.7075 -88140.6328 -52718.7525 309.2170 -12113.6536 -126.1892 455674.6960 14.2075 10.1847 SMD 352800 -7.82639 -12.73 1.81118 -0 0 13.4865 PRESSURE: 352800 -11345.6 214.204 -193.184 214.204 -11478.2 51.5757 -180.397 62.8374 -13122.3 GPRESSURE: 352800 835.631 210.82 -156.352 137.477 747.235 -15.8641 -204.189 -153.943 -1246.91 PRESSAVG: 352800 635.061 15.5236 -10.025 15.5236 537.172 -0.378378 -1.57326 8.02087 -1184.51 GPRESSAVG: 352800 652.839 9.52504 -20.0205 23.5814 536.163 -0.211423 -0.597928 4.26209 -1190.53 ENERGY: 352800 6377.3487 12337.4267 5020.2348 238.2074 -113367.1188 1272.5248 1.4297 0.0000 35223.8435 -52896.1032 308.6094 -88119.9466 -52716.0925 310.0405 -11982.0461 111.9839 455741.2274 -4.0912 -0.5082 SMD 352900 -7.70283 -12.9315 2.05685 0 0 -72.2047 PRESSURE: 352900 -11256.3 124.777 164.242 124.777 -11812.7 -250.469 181.328 -231.897 -13108 GPRESSURE: 352900 1108.61 -61.1433 199.416 -61.6345 492.295 -101.907 118.717 -218.118 -1157.46 PRESSAVG: 352900 684.865 -67.2417 36.8672 -67.2417 475.321 -63.1069 54.4024 -47.1831 -1248.4 GPRESSAVG: 352900 682.324 -65.6115 51.0132 -72.7526 482.765 -57.972 45.7832 -35.2575 -1242.01 ENERGY: 352900 6369.4238 12387.5067 5097.1797 234.0465 -113731.8214 1423.6343 3.3762 0.0000 35333.6337 -52883.0205 309.5713 -88216.6542 -52692.8353 309.2865 -12058.9887 147.8128 455839.6634 -29.4058 -25.6410 SMD 353000 -7.05916 -12.6798 1.90241 0 0 -18.9011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 353000 -12158.4 115.163 -27.104 115.163 -12346.2 97.0536 -10.443 112.193 -13446.8 GPRESSURE: 353000 178.796 89.2882 36.5282 -131.153 104.533 152.238 142.779 32.7327 -1295.44 PRESSAVG: 353000 669.28 6.1722 21.8504 6.1722 425.337 -45.2445 39.2525 -29.135 -1133.17 GPRESSAVG: 353000 667.8 10.0909 9.58466 14.4307 422.171 -49.1688 53.0601 -34.3305 -1137.83 TIMING: 353000 CPU: 8051.99, 0.0228204/step Wall: 8051.99, 0.0228204/step, 35.7963 hours remaining, 175.964844 MB of memory 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 6451.6158 12328.2658 5025.0705 247.1567 -113228.2080 961.9064 1.9414 0.0000 35433.9794 -52778.2719 310.4505 -88212.2513 -52596.2338 310.5819 -12650.4507 -337.3693 455959.6256 -12.8502 -15.9530 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 -7.04969 -12.4958 2.13033 0 0 -98.4287 PRESSURE: 353100 -11763 249.077 -61.1931 249.077 -12007.1 115.915 -50.1189 129.056 -13779.2 GPRESSURE: 353100 364.844 87.6817 -11.5473 38.4491 449.063 87.0356 72.7092 119.94 -1410.99 PRESSAVG: 353100 701.33 146.698 38.0979 146.698 482.076 37.0747 49.286 50.8946 -1190.38 GPRESSAVG: 353100 698.701 143.69 42.11 151.177 490.985 42.7664 51.4413 44.4768 -1185.91 ENERGY: 353100 6536.7487 12365.5372 5054.5341 244.2217 -113219.6943 1006.8522 1.2392 0.0000 35285.4745 -52725.0867 309.1494 -88010.5613 -52535.5566 310.3269 -12516.4485 -199.0275 456436.5467 -2.3249 1.2583 SMD 353200 -7.01599 -12.6608 2.13111 0 0 -99.0459 PRESSURE: 353200 -11192.3 93.7784 -289.769 93.7784 -10994.8 -263.499 -271.24 -258.348 -12522.8 GPRESSURE: 353200 1080.19 52.4578 -478.443 133.149 1461.29 -44.5533 -276.593 -96.2346 -397.243 PRESSAVG: 353200 655.521 39.6378 -88.7883 39.6378 599.093 58.4805 -75.9948 70.4899 -1318.79 GPRESSAVG: 353200 663.668 41.8793 -84.974 29.0487 586.834 59.3403 -91.1123 65.4332 -1324.89 ENERGY: 353200 6364.6405 12339.7645 5084.0471 242.9190 -113660.2979 1406.1545 1.3796 0.0000 35485.9550 -52735.4378 310.9059 -88221.3928 -52552.7949 311.0324 -11569.9554 714.7452 454907.8456 -21.3931 -24.7951 SMD 353300 -7.0805 -12.6237 2.21331 0 0 -127.948 PRESSURE: 353300 -12317.7 -414.793 56.421 -414.793 -12484.7 88.0052 63.1077 94.8826 -13977.2 GPRESSURE: 353300 -34.8195 -265.317 -209.548 -374.953 -18.0893 87.848 128.542 50.1207 -1844.08 PRESSAVG: 353300 673.119 -44.4361 6.92881 -44.4361 563.904 -78.7439 21.0852 -70.5302 -1197.72 GPRESSAVG: 353300 674.836 -52.1093 -2.23846 -40.2977 561.426 -84.1819 36.9961 -64.0213 -1205.22 ENERGY: 353300 6385.3091 12268.6995 5027.3254 260.5173 -113210.7904 972.0140 1.1436 0.0000 35410.3459 -52885.4355 310.2434 -88295.7815 -52691.9870 311.0738 -12926.5391 -632.3311 456172.8989 13.1014 10.3464 SMD 353400 -7.05786 -12.698 2.19539 0 0 -122.07 PRESSURE: 353400 -11104.1 -461.626 -331.011 -461.626 -11321.7 62.7904 -326.414 68.284 -13206.7 GPRESSURE: 353400 972.043 -578.788 -316.023 -370.389 678.352 -67.3687 -218.268 -31.5337 -1071.74 PRESSAVG: 353400 657.355 -32.8509 37.1519 -32.8509 514.703 -47.6565 40.0963 -43.0423 -1247.98 GPRESSAVG: 353400 651.132 -30.4561 40.221 -38.5339 510.749 -44.8568 32.6223 -46.1699 -1241.79 ENERGY: 353400 6371.6246 12392.5489 5039.6509 257.4748 -113123.6990 1156.2622 0.8907 0.0000 35003.0932 -52902.1536 306.6753 -87905.2468 -52711.0292 309.2113 -11877.4923 192.8854 455472.9995 -25.3063 -26.6354 SMD 353500 -7.11631 -12.4671 2.26366 0 0 -146.135 PRESSURE: 353500 -11342.2 -173.43 71.4332 -173.43 -11156.3 -154.142 72.6819 -146.837 -13090.1 GPRESSURE: 353500 508.715 -181.753 142.344 -93.3739 644.648 -46.8954 -32.5541 -87.5541 -1045.31 PRESSAVG: 353500 672.437 -71.595 -77.6028 -71.595 612.967 -137.703 -78.4381 -130.562 -1230.2 GPRESSAVG: 353500 673.534 -74.0557 -75.2541 -72.989 613.744 -147.822 -73.5376 -123.876 -1232.54 ENERGY: 353500 6469.1736 12242.8281 4979.4190 249.0317 -113396.8707 1246.8865 1.0583 0.0000 35371.8791 -52836.5943 309.9064 -88208.4734 -52653.5524 309.3431 -11862.8380 36.0190 456444.1475 18.4026 18.2461 SMD 353600 -7.20038 -12.8248 2.01608 0 0 -60.4733 PRESSURE: 353600 -10723.9 -5.45265 -178.135 -5.45265 -11133.9 4.48537 -173.24 5.98974 -12832.2 GPRESSURE: 353600 1084.4 69.1661 -119.596 -163.355 759.416 24.487 -79.0439 -172.371 -862.852 PRESSAVG: 353600 715.523 -65.7589 -1.15189 -65.7589 493.897 33.1715 5.22777 39.1156 -1194.49 GPRESSAVG: 353600 711.899 -67.601 2.0163 -79.5341 505.241 29.7605 7.52203 31.9268 -1189.15 ENERGY: 353600 6386.7472 12264.7632 5020.9920 245.0233 -113329.9032 1282.6322 1.4206 0.0000 35332.8087 -52795.5160 309.5641 -88128.3247 -52606.5086 310.4766 -11563.3250 326.9876 455674.7800 4.9778 9.3300 SMD 353700 -7.55845 -13.02 1.96278 0 0 -42.3072 PRESSURE: 353700 -11644.5 339.184 199.116 339.184 -11545.3 -325.95 200.102 -323.198 -13057.9 GPRESSURE: 353700 478.155 266.715 248.985 33.1111 244.366 -405.785 211.314 -369.27 -1202.81 PRESSAVG: 353700 795.887 -53.1188 -15.1834 -53.1188 475.504 -36.3307 -14.1962 -34.7579 -1226.22 GPRESSAVG: 353700 802.463 -58.1458 -23.9914 -35.0198 474.13 -24.6052 -27.0065 -35.8712 -1218.57 ENERGY: 353700 6442.9371 12281.8829 5014.9826 253.1997 -113425.8594 1199.7370 0.4787 0.0000 35471.6466 -52760.9950 310.7805 -88232.6415 -52575.7543 310.6798 -12082.5482 -160.0967 455952.3543 15.0563 19.3423 SMD 353800 -7.79639 -13.3194 1.88184 0 0 -14.5354 PRESSURE: 353800 -11951.2 179.685 337.865 179.685 -12139.7 -240.057 352.254 -238.621 -14082.3 GPRESSURE: 353800 334.826 -49.9177 116.073 173.443 74.455 -46.5241 131.514 -177.713 -1845.79 PRESSAVG: 353800 679.505 -115.129 76.2287 -115.129 490.998 -66.2694 89.5652 -70.1363 -1181.2 GPRESSAVG: 353800 681.616 -108.749 76.7006 -113.777 491.104 -66.8435 92.5732 -57.3913 -1187.56 ENERGY: 353800 6460.4545 12327.2608 5072.0232 248.0976 -113347.1298 1073.0231 1.7890 0.0000 35375.5837 -52788.8980 309.9389 -88164.4817 -52597.9551 310.3178 -12724.4368 -478.8356 458267.1726 -3.5648 -4.9475 SMD 353900 -7.54041 -13.2944 2.07629 0 0 -82.4322 PRESSURE: 353900 -12130.5 95.4053 300.352 95.4053 -11577.2 -139.558 325.134 -149.746 -13935.5 GPRESSURE: 353900 229.541 48.9287 61.6439 -195.088 643.838 102.495 252.669 21.2276 -1632.22 PRESSAVG: 353900 713.823 -27.9753 -63.3054 -27.9753 572.104 -141.188 -48.5191 -140.105 -1231.98 GPRESSAVG: 353900 714.05 -28.3113 -61.3538 -36.1409 572.799 -139.836 -48.7248 -147.121 -1230.47 ENERGY: 353900 6452.8952 12303.7340 5058.9693 259.6726 -113272.6972 1141.5580 1.2746 0.0000 35298.3538 -52756.2397 309.2622 -88054.5935 -52574.2421 310.9003 -12547.7621 -252.9475 457174.7095 17.9833 18.7929 SMD 354000 -7.65406 -13.1569 2.2266 0 0 -134.998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 354000 -11200.3 109.281 60.2682 109.281 -11587 -513.552 71.472 -528.715 -12814.2 GPRESSURE: 354000 1296.35 -36.5523 -109.114 -31.6356 730.363 -354.589 -10.4317 -305.993 -618.803 PRESSAVG: 354000 706.792 -48.695 -70.2057 -48.695 574.473 -90.2324 -49.9067 -104.229 -1315.33 GPRESSAVG: 354000 705.945 -52.8948 -70.6956 -40.8298 569.031 -88.7018 -50.7739 -106.383 -1319.63 TIMING: 354000 CPU: 8074.7, 0.0227113/step Wall: 8074.7, 0.0227113/step, 35.6189 hours remaining, 175.964844 MB of memory 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 6428.7300 12354.1656 5083.3859 246.5595 -113411.4823 1308.4659 1.1567 0.0000 35192.4612 -52796.5576 308.3345 -87989.0188 -52613.6037 310.0229 -11867.1429 469.3035 455704.3322 -11.3536 -14.8852 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 -7.87913 -13.043 2.30102 0 0 -161.197 PRESSURE: 354100 -11671.1 110.773 -21.0256 110.773 -11960.1 -103.051 -5.28016 -111.719 -13651.5 GPRESSURE: 354100 549.883 157.272 -87.1745 34.632 205.438 -127.049 189.896 63.3448 -1442.89 PRESSAVG: 354100 758.542 -75.8849 -69.3846 -75.8849 567.316 -122.677 -54.6129 -135.447 -1285.22 GPRESSAVG: 354100 756.034 -59.9555 -59.7 -80.7664 574.164 -127.999 -59.4915 -129.435 -1288.29 ENERGY: 354100 6456.8233 12346.0316 5038.2216 233.7134 -113484.1481 1260.4423 1.0000 0.0000 35353.5065 -52794.4094 309.7454 -88147.9160 -52606.0352 310.3547 -12427.5641 -229.1894 456239.4100 13.5464 13.9697 SMD 354200 -7.5018 -12.9613 2.32117 0 0 -168.544 PRESSURE: 354200 -11713.8 25.1456 16.2749 25.1456 -10845.8 157.676 26.7772 152.041 -12772.8 GPRESSURE: 354200 863.623 -122.401 -10.2936 3.88471 1264.8 91.8941 111.848 131.455 -504.639 PRESSAVG: 354200 667.344 -80.2804 -8.00947 -80.2804 573.829 -18.2036 5.95875 -27.3648 -1217.38 GPRESSAVG: 354200 667.535 -89.5779 -2.26888 -80.7653 570.442 -14.4811 8.64649 -30.4657 -1214 ENERGY: 354200 6392.8184 12390.9118 5097.3146 245.6341 -113798.6332 1544.5694 1.2664 0.0000 35335.3396 -52790.7788 309.5863 -88126.1185 -52606.2065 310.3609 -11777.4599 541.2601 455940.5833 7.9323 7.9939 SMD 354300 -7.34356 -12.6411 2.33205 0 0 -172.671 PRESSURE: 354300 -12002.2 -238.518 -278.112 -238.518 -12021.2 327.689 -260.859 332.785 -14573.9 GPRESSURE: 354300 287.532 -299.557 -84.7061 32.4059 308.901 335.167 -85.4538 220.187 -2111.13 PRESSAVG: 354300 563.314 -168.643 -49.1633 -168.643 669.962 49.7905 -32.7385 48.1651 -1255.39 GPRESSAVG: 354300 561.589 -167.472 -56.9462 -159.912 663.164 49.3585 -30.4741 40.3235 -1251.08 ENERGY: 354300 6507.8225 12268.9674 5056.3255 270.2634 -113276.2931 1110.5112 1.9099 0.0000 35270.0274 -52790.4659 309.0140 -88060.4933 -52602.1107 309.7244 -12865.7764 -504.9006 457310.0926 -7.3716 -8.7769 SMD 354400 -7.0402 -12.6885 1.92488 0 0 -31.5712 PRESSURE: 354400 -11242.8 -162.64 -218.585 -162.64 -11544.3 41.059 -193.982 42.9821 -13495 GPRESSURE: 354400 858.206 -60.1118 23.7205 -27.4289 528.794 -92.6101 46.1506 -133.595 -1355.7 PRESSAVG: 354400 588.473 -130.542 -57.2929 -130.542 644.939 46.0343 -39.8368 55.2052 -1311.75 GPRESSAVG: 354400 589.97 -124.184 -57.9591 -138.535 649.514 43.1099 -44.3195 58.1444 -1315.32 ENERGY: 354400 6383.4876 12304.5410 4999.0607 260.6268 -113306.4077 1251.1341 2.0047 0.0000 35201.3666 -52904.1862 308.4125 -88105.5527 -52719.7628 309.2634 -12094.0444 10.4326 457114.3590 -26.1119 -25.2789 SMD 354500 -7.44179 -12.6578 1.99656 0 0 -56.8198 PRESSURE: 354500 -11659.9 -298.868 -114.35 -298.868 -11489.4 59.3501 -98.8371 52.3037 -13955.7 GPRESSURE: 354500 227.16 -341.434 18.398 -262.528 652.079 194.451 -173.363 -56.0669 -2058.49 PRESSAVG: 354500 695.499 -139.645 -45.3704 -139.645 696.35 6.32926 -21.3118 1.36749 -1362.58 GPRESSAVG: 354500 699.433 -150.749 -39.3118 -139.123 696.177 1.80188 -14.095 4.96656 -1370.83 ENERGY: 354500 6402.0725 12298.5980 5079.8016 254.6423 -113431.9928 1055.2398 1.3556 0.0000 35379.5396 -52960.7435 309.9735 -88340.2831 -52769.3020 309.8155 -12368.3419 -393.0850 456959.6130 9.7575 8.2606 SMD 354600 -7.87264 -12.8356 1.95597 0 0 -43.066 PRESSURE: 354600 -11008.6 98.8802 -64.3588 98.8802 -11793.5 117.7 -52.7509 101.346 -13532.2 GPRESSURE: 354600 756.054 -39.6482 7.04361 103.729 685.088 188.738 -188.47 0.7082 -1426.54 PRESSAVG: 354600 591.853 -150.699 -26.0461 -150.699 618.813 40.5916 -11.8537 29.4147 -1338.55 GPRESSAVG: 354600 577.634 -145.703 -39.9939 -156.961 627.553 44.3149 -14.1547 28.944 -1329.42 ENERGY: 354600 6330.4710 12156.9812 5026.9702 257.2262 -113438.6767 1231.7157 1.3793 0.0000 35263.0076 -53170.9255 308.9525 -88433.9331 -52974.1881 309.4177 -12111.4389 4.8674 455903.7095 -42.6297 -41.4098 SMD 354700 -7.83143 -12.8114 2.68702 0 0 -297.376 PRESSURE: 354700 -11321.6 -67.2357 -16.9523 -67.2357 -11504.4 302.624 -0.985298 301.57 -12228.9 GPRESSURE: 354700 851.918 -44.2148 15.2477 -95.4606 909.721 460.726 24.2229 509.851 -317.334 PRESSAVG: 354700 682.153 -124.285 -75.8663 -124.285 534.877 103.138 -64.3068 94.9757 -1215.25 GPRESSAVG: 354700 700.732 -118.873 -69.9647 -112.353 530.734 99.1218 -58.9519 96.1713 -1222.1 ENERGY: 354700 6382.7859 12280.0173 5081.5751 246.7869 -113635.5398 1475.0370 2.1952 0.0000 35039.1756 -53127.9667 306.9915 -88167.1423 -52947.7835 307.6471 -11684.9434 481.4352 455734.1554 0.5943 3.1216 SMD 354800 -7.34124 -12.9436 2.24862 0 0 -145.425 PRESSURE: 354800 -11737 92.5424 -88.5105 92.5424 -11253.6 180.089 -67.819 173.983 -13465.9 GPRESSURE: 354800 636.677 -127.288 31.869 -21.9299 876.853 97.5959 32.9602 28.5064 -1217.35 PRESSAVG: 354800 579.39 8.60089 -46.7063 8.60089 707.147 59.8137 -25.5428 57.832 -1266.37 GPRESSAVG: 354800 568.975 2.70757 -46.7496 4.13381 698.059 58.5946 -21.6382 61.5689 -1261.95 ENERGY: 354800 6484.6810 12186.6353 5064.8326 232.2092 -113412.2193 1263.1829 2.0658 0.0000 35091.6122 -53087.0004 307.4509 -88178.6125 -52900.2780 307.6106 -12152.1846 98.7275 455906.6579 6.7231 1.6954 SMD 354900 -7.45852 -13.0195 2.48558 0 0 -228.092 PRESSURE: 354900 -11128.3 150.057 61.9747 150.057 -10907.5 -156.026 76.0709 -165.712 -12908.2 GPRESSURE: 354900 1018.35 -9.99761 -125.264 31.413 1096.05 -138.388 83.7347 -190.689 -456.119 PRESSAVG: 354900 655.655 22.8336 -56.0904 22.8336 607.865 -50.6421 -36.9896 -60.6644 -1290.82 GPRESSAVG: 354900 648.407 21.6539 -59.9591 26.8141 615.828 -46.2355 -45.2951 -68.9894 -1287.8 ENERGY: 354900 6428.0944 12199.7212 5013.5424 233.0512 -113594.0808 1270.6030 2.9702 0.0000 35348.7854 -53097.3129 309.7041 -88446.0983 -52902.8570 308.8977 -11648.0270 552.7606 453944.4238 -9.1003 -7.8554 SMD 355000 -7.67502 -12.7159 2.06216 0 0 -81.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 355000 -11418.6 -123.942 -172.656 -123.942 -10941.6 66.7096 -157.924 66.451 -13325.6 GPRESSURE: 355000 599.986 -87.5582 -226.201 -31.7943 920.333 78.9277 13.396 142.366 -1221.44 PRESSAVG: 355000 548.691 -10.5148 37.7688 -10.5148 744.3 13.5916 54.9018 8.76656 -1224.42 GPRESSAVG: 355000 555.264 -6.88303 40.514 -12.7208 748.088 22.1946 54.8374 -5.95013 -1224.35 TIMING: 355000 CPU: 8097.46, 0.0227556/step Wall: 8097.46, 0.0227556/step, 35.6821 hours remaining, 175.964844 MB of memory 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 6402.2234 12225.1669 5038.1676 254.3618 -113300.1859 1063.9093 2.1542 0.0000 35147.6240 -53166.5785 307.9416 -88314.2026 -52979.1811 309.3845 -11895.2635 99.6280 455212.8405 22.8565 26.3337 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 -7.16083 -12.5684 2.23383 0 0 -141.331 PRESSURE: 355100 -11922.8 -43.0795 -44.6468 -43.0795 -11675.3 -172.157 -36.1121 -167.772 -12585.2 GPRESSURE: 355100 248.812 176.233 -93.9275 -80.0659 766.214 -49.1831 50.305 -105.501 -714.921 PRESSAVG: 355100 561.924 15.805 24.4022 15.805 628.759 -50.2648 38.1769 -45.2043 -1158.58 GPRESSAVG: 355100 561.07 9.95863 18.9202 3.36508 631.003 -54.6329 47.6894 -26.1225 -1168.01 ENERGY: 355100 6402.9012 12156.4814 5048.6834 234.1446 -113285.7907 941.0515 1.2447 0.0000 35353.0900 -53148.1939 309.7418 -88501.2840 -52955.6547 308.9378 -12061.1017 100.0351 454681.9627 10.6992 8.0226 SMD 355200 -7.16817 -13.0088 1.87261 0 0 -16.1905 PRESSURE: 355200 -11465 -54.3992 14.2167 -54.3992 -11703.5 -74.05 29.9796 -82.3997 -13223.5 GPRESSURE: 355200 465.278 -57.7289 13.1502 58.2802 629.751 -29.5264 74.5862 112.366 -1326.23 PRESSAVG: 355200 589.306 -61.1113 84.9411 -61.1113 700.674 -24.1552 95.0035 -25.6565 -1193.17 GPRESSAVG: 355200 583.25 -56.7354 91.6301 -51.7379 694.38 -25.1398 88.9655 -28.8131 -1188.48 ENERGY: 355200 6469.2690 12245.5229 5011.7249 253.2992 -113347.6629 1148.1589 0.8513 0.0000 35046.9474 -53171.8893 307.0596 -88218.8367 -52984.9555 308.3578 -12130.6337 -77.0662 455232.9318 32.2694 29.7170 SMD 355300 -7.49993 -13.1676 1.99326 0 0 -58.4525 PRESSURE: 355300 -11187.2 101.776 82.6653 101.776 -11407.6 -182.284 93.8085 -184.918 -13599.3 GPRESSURE: 355300 776.609 -131.352 9.79961 -79.0292 988.72 -66.1964 36.5218 -112.881 -1620 PRESSAVG: 355300 524.296 -43.5622 101.441 -43.5622 656.711 4.83757 110.255 -0.62293 -1200.21 GPRESSAVG: 355300 528.803 -45.1578 92.1722 -46.871 650.393 5.14609 114.809 -5.99429 -1197.09 ENERGY: 355300 6485.4176 12309.7123 5037.9841 254.1940 -113358.0859 1088.9131 0.9275 0.0000 35152.7873 -53028.1500 307.9869 -88180.9373 -52847.0114 308.9806 -12064.6761 48.4425 455700.0383 -6.3999 -5.9637 SMD 355400 -7.67282 -13.0498 1.76277 -0 0 21.2722 PRESSURE: 355400 -11986.2 -37.4223 35.6501 -37.4223 -11477.4 79.6042 46.5051 80.8677 -13261 GPRESSURE: 355400 340.578 23.6064 71.3521 -93.8877 687.415 41.2094 8.14998 138.722 -1077.56 PRESSAVG: 355400 613.504 -47.5015 54.3706 -47.5015 643.935 -82.1493 65.8478 -82.469 -1283.7 GPRESSAVG: 355400 618.461 -50.2038 61.3542 -51.7084 649.502 -83.6498 60.2128 -73.0496 -1290.42 ENERGY: 355400 6540.8070 12140.0162 5028.3322 272.2583 -113331.0354 1066.3000 2.4356 0.0000 35265.8148 -53015.0714 308.9771 -88280.8862 -52832.8179 309.0548 -12241.5356 -16.5215 455272.0488 -8.7528 -7.4867 SMD 355500 -7.63147 -13.0463 1.9567 0 0 -46.4464 PRESSURE: 355500 -11968.3 -303.574 -64.3167 -303.574 -12183.5 -246.011 -60.0779 -237.39 -13865.8 GPRESSURE: 355500 254.887 -236.684 93.2715 -220.897 107.346 -264.979 2.2297 -72.1507 -1616.36 PRESSAVG: 355500 604.982 -103.336 59.1746 -103.336 607.964 43.2181 67.3745 45.3359 -1169.51 GPRESSAVG: 355500 601.97 -93.7497 56.0312 -113.098 607.679 41.7872 68.4378 49.1517 -1159.66 ENERGY: 355500 6431.4735 12194.1328 5064.2229 267.8242 -113359.5631 993.8027 1.2586 0.0000 35359.2324 -53047.6160 309.7956 -88406.8484 -52861.2627 309.2896 -12672.5159 -418.0409 456275.6083 14.4798 16.6633 SMD 355600 -7.63699 -13.4141 2.34605 0 0 -182.053 PRESSURE: 355600 -12243.8 -75.9156 241.834 -75.9156 -11203.8 321.828 242.75 332.285 -13256.3 GPRESSURE: 355600 156.129 -119.22 350.869 12.4889 757.887 29.896 236.365 109.54 -1281.32 PRESSAVG: 355600 548.647 -180.342 86.067 -180.342 578.398 -56.9952 90.9745 -47.318 -1166.75 GPRESSAVG: 355600 548.464 -193.136 93.592 -160.925 579.295 -57.7554 86.7557 -58.6747 -1171.5 ENERGY: 355600 6432.3440 12294.2812 4974.7902 265.2677 -113258.3774 949.9494 1.9581 0.0000 35220.9941 -53118.7927 308.5844 -88339.7868 -52925.9254 309.3327 -12234.6391 -122.4356 456042.7599 -13.2335 -14.5805 SMD 355700 -7.80911 -13.1217 2.0548 0 0 -81.2198 PRESSURE: 355700 -11969.9 -177.688 -287.834 -177.688 -11295.3 -25.2237 -290.046 -9.99102 -13273.4 GPRESSURE: 355700 376.915 -354.115 -135.638 -279.596 1035.77 -89.1424 -183.088 -173.915 -1095.36 PRESSAVG: 355700 555.066 -82.2164 21.8005 -82.2164 639.549 -44.5231 21.434 -33.2646 -1116.97 GPRESSAVG: 355700 558.636 -72.6021 19.9917 -93.3395 638.763 -46.276 22.1138 -23.5709 -1117.48 ENERGY: 355700 6445.6490 12194.2782 5020.7226 265.9839 -113490.7339 1253.7595 3.5457 0.0000 35208.6062 -53098.1889 308.4759 -88306.7950 -52913.0784 309.2272 -12179.5542 105.7765 454809.7555 25.8822 26.6412 SMD 355800 -7.8713 -13.0916 1.82485 0 0 -1.6853 PRESSURE: 355800 -11640 -106.628 351.448 -106.628 -11578.4 148.233 341.916 156.191 -12818.8 GPRESSURE: 355800 728.488 -150.676 55.4553 -196.753 702.992 121.58 34.5465 286.65 -775.553 PRESSAVG: 355800 513.483 -76.6421 52.485 -76.6421 595.594 -77.5707 46.1702 -64.6442 -1209.68 GPRESSAVG: 355800 512.99 -88.771 48.9911 -76.0095 603.386 -76.0907 44.9097 -66.2597 -1205.6 ENERGY: 355800 6405.9648 12285.8606 5047.9695 258.9110 -113337.3037 1205.7752 2.5445 0.0000 35066.5120 -53063.7660 307.2310 -88130.2780 -52888.7833 309.0683 -12012.4244 218.6424 454749.5183 -33.5351 -29.7425 SMD 355900 -7.93522 -13.1361 1.57693 -0 0 84.0947 PRESSURE: 355900 -11257.1 -66.8634 490.331 -66.8634 -11292.3 -199.354 481.752 -195.976 -13300.8 GPRESSURE: 355900 1048.66 -154.798 321.77 -124.215 861.546 -125.502 23.0661 -182.82 -1263.61 PRESSAVG: 355900 671.252 -40.014 125.419 -40.014 639.286 19.5355 115.817 26.1536 -1273.06 GPRESSAVG: 355900 662.534 -41.7167 130.315 -33.7179 637.103 17.3482 111.623 20.1167 -1282.97 ENERGY: 355900 6436.8461 12245.0486 5086.1058 241.1028 -113511.3580 1280.3886 2.5607 0.0000 34976.0817 -53243.2237 306.4387 -88219.3054 -53071.6128 308.4310 -11950.0729 215.5343 454311.0957 12.4942 5.5552 SMD 356000 -7.94547 -13.0255 2.27667 0 0 -159.34 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 356000 -11794.3 293.37 176.207 293.37 -12147.3 -101.605 175.301 -96.4497 -13405.9 GPRESSURE: 356000 630.905 40.8004 142.045 113.603 535.684 56.9197 90.1235 83.7069 -1248.91 PRESSAVG: 356000 714.138 20.0204 121.897 20.0204 617.685 -60.3141 114.006 -54.3777 -1256.73 GPRESSAVG: 356000 718.276 21.2137 111.274 22.5077 611.364 -49.8555 120.312 -38.2727 -1253.64 TIMING: 356000 CPU: 8120.3, 0.0228448/step Wall: 8120.3, 0.0228448/step, 35.8156 hours remaining, 175.964844 MB of memory 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 6367.4355 12168.0907 5026.0453 252.3937 -113281.9334 986.0620 2.0270 0.0000 35126.5634 -53353.3158 307.7571 -88479.8792 -53167.6747 307.9326 -12449.1687 -27.4402 454861.0893 25.0308 25.3338 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 -7.62315 -13.3546 1.84599 0 0 -10.07 PRESSURE: 356100 -11509.9 232.212 -132.238 232.212 -11502.5 -532.1 -129.225 -541.18 -13468.9 GPRESSURE: 356100 572.405 1.25258 67.6344 26.1358 675.06 -230.027 -138.378 -94.0946 -1355.3 PRESSAVG: 356100 725.328 -91.2103 32.9802 -91.2103 539.418 -103.446 35.4848 -102.573 -1255.84 GPRESSAVG: 356100 723.978 -73.9603 35.6239 -96.5942 538.358 -103.697 28.4091 -105.398 -1254.25 ENERGY: 356100 6426.3413 12227.7139 5002.2964 256.9158 -113723.1192 1205.0513 1.2239 0.0000 35210.5875 -53392.9891 308.4933 -88603.5766 -53207.4299 308.1035 -12160.4341 -35.9454 453975.3127 2.9697 2.6963 SMD 356200 -7.33148 -12.9312 2.10476 0 0 -100.314 PRESSURE: 356200 -12187 -155.036 348.567 -155.036 -12279.4 -518.616 342.238 -516.821 -13561.2 GPRESSURE: 356200 6.5179 -242.063 224.943 -207.389 268.351 -283.287 143.087 -174.881 -1497.69 PRESSAVG: 356200 682.267 -37.2748 14.6102 -37.2748 594.174 -6.10321 11.0782 -13.3714 -1280.75 GPRESSAVG: 356200 680.199 -40.3619 17.4362 -44.258 599.856 -1.89179 10.8278 -30.8323 -1275.45 ENERGY: 356200 6447.1860 12134.5204 5025.2447 249.0196 -113380.2949 884.2139 0.9352 0.0000 35220.8561 -53418.3191 308.5832 -88639.1752 -53224.7245 308.2639 -12675.8779 -407.6083 455167.6932 -1.4362 1.5331 LDB: ============= START OF LOAD BALANCING ============== 8133.5 LDB: ============== END OF LOAD BALANCING =============== 8133.5 SMD 356300 -7.46272 -13.2882 1.78183 -0 0 11.5224 PRESSURE: 356300 -11561.7 -112.08 11.7354 -112.08 -12242 -590.264 8.97179 -591.078 -12983.2 GPRESSURE: 356300 591.993 -173.877 31.0816 -193.549 108.952 -461.989 -70.4376 -349.708 -1009.41 PRESSAVG: 356300 522.078 -158.446 119.834 -158.446 597.203 -170.594 114.759 -170.361 -1244.98 GPRESSAVG: 356300 525.288 -155.681 118.681 -142.989 596.437 -180.574 116.998 -166.257 -1240.39 ENERGY: 356300 6286.2051 12261.4545 5031.1931 238.8281 -113761.8238 1207.5383 2.3349 0.0000 35286.8026 -53447.4673 309.1610 -88734.2699 -53255.6670 308.3798 -12262.3059 -102.8233 454638.7350 -41.8992 -39.5550 LDB: ============= START OF LOAD BALANCING ============== 8135.79 LDB: TIME 8135.79 LOAD: AVG 1.55625 MAX 1.60984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27796 LDB: TIME 8135.79 LOAD: AVG 1.55625 MAX 1.60984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27796 LDB: ============== END OF LOAD BALANCING =============== 8135.79 SMD 356400 -7.98785 -13.2897 1.31886 -0 0 172.007 PRESSURE: 356400 -10986.1 165.084 451.798 165.084 -11524.4 10.462 440.378 -2.44962 -12527.4 GPRESSURE: 356400 979.384 206.534 419.185 92.6943 962.029 24.9292 255.98 39.8018 -508.22 PRESSAVG: 356400 526.133 -103.018 43.2814 -103.018 621.468 -124.664 34.843 -129.96 -1034.09 GPRESSAVG: 356400 527.981 -113.29 40.5466 -103.691 621.21 -122.142 41.5327 -127.097 -1039.3 ENERGY: 356400 6336.9819 12209.2028 5058.0843 264.5680 -113696.0298 1212.1306 2.0525 0.0000 35069.2308 -53543.7789 307.2548 -88613.0097 -53357.7467 308.4174 -11679.2984 477.7311 453719.1707 37.8367 36.6308 SMD 356500 -7.55781 -13.1091 2.14666 0 0 -115.913 PRESSURE: 356500 -12087.3 -280.958 79.6498 -280.958 -11552.6 268.948 74.001 259.754 -13648 GPRESSURE: 356500 348.507 -94.0738 126.266 -43.5783 853.219 242.118 115.11 205.65 -1202.84 PRESSAVG: 356500 468.283 -39.8776 62.8794 -39.8776 564.742 -37.1326 55.1028 -49.2211 -1098.64 GPRESSAVG: 356500 472.649 -33.5217 69.202 -41.5801 556.119 -31.6577 53.3008 -54.9358 -1098.24 ENERGY: 356500 6406.5538 12148.1270 5042.3831 233.6279 -113578.4846 1135.1926 1.9695 0.0000 35030.9168 -53579.7140 306.9191 -88610.6308 -53391.5406 307.6443 -12429.3131 -0.3710 453280.9690 -21.8714 -23.1579 SMD 356600 -7.74806 -13.5387 1.62265 -0 0 65.7805 PRESSURE: 356600 -11871.5 -88.272 75.4967 -88.272 -11810 -128.468 77.2743 -127.926 -13137.1 GPRESSURE: 356600 629.989 -42.98 -48.1861 -71.0213 844.173 -245.365 -73.3621 71.0981 -686.665 PRESSAVG: 356600 557.383 -22.5341 139.001 -22.5341 539.731 15.1164 137.742 12.57 -1082.87 GPRESSAVG: 356600 554.07 -26.9809 134.42 -24.5302 545.476 17.2082 127.049 13.0097 -1084.1 ENERGY: 356600 6418.5690 12259.4275 5091.0560 250.2274 -113842.7167 1173.4499 2.0767 0.0000 35071.4596 -53576.4507 307.2743 -88647.9103 -53389.3566 307.3153 -12272.8718 262.4993 452914.8427 4.7474 5.1491 SMD 356700 -7.88988 -13.2255 1.89136 0 0 -27.9152 PRESSURE: 356700 -11613.4 -67.5459 110.847 -67.5459 -12241.1 34.6963 115.747 35.8385 -13278.4 GPRESSURE: 356700 610.65 -4.10572 -0.633275 -146.385 262.816 64.9427 73.6918 59.4798 -1223.46 PRESSAVG: 356700 569.883 -78.4126 20.9855 -78.4126 539.232 -25.7424 24.9515 -23.5512 -1077.98 GPRESSAVG: 356700 569.377 -89.6797 19.9408 -78.536 544.132 -28.7225 43.148 -26.5008 -1089.21 ENERGY: 356700 6380.8320 12100.1705 5030.2420 258.3320 -113555.7176 1174.0675 0.9392 0.0000 35063.7964 -53547.3378 307.2072 -88611.1342 -53366.4944 307.9616 -12377.6268 -116.6655 453867.9321 10.3778 8.1002 SMD 356800 -7.51124 -13.134 2.09505 0 0 -99.0254 PRESSURE: 356800 -11426 -186.704 89.8068 -186.704 -11619.3 -407.073 85.0167 -403.82 -12974.8 GPRESSURE: 356800 629.605 -103.782 38.2768 -86.6916 579.962 -244.632 10.6691 -130.439 -1090.67 PRESSAVG: 356800 658.557 -103.062 86.8621 -103.062 646.327 -78.8257 86.4824 -75.7056 -1236.02 GPRESSAVG: 356800 652.412 -85.8609 89.9223 -104.591 636.298 -81.5193 85.7161 -79.104 -1225.16 ENERGY: 356800 6270.0472 12186.2110 5011.6848 238.1254 -113440.6555 1159.2793 0.5456 0.0000 35026.2049 -53548.5575 306.8778 -88574.7623 -53361.8830 307.1258 -12006.7087 39.6332 455071.9414 22.9554 21.1837 SMD 356900 -7.53133 -13.0422 2.09585 0 0 -99.6518 PRESSURE: 356900 -12092.8 5.92081 212.602 5.92081 -12032.4 45.9003 216.006 52.5 -13213.7 GPRESSURE: 356900 96.6372 -118.816 269.363 -75.4243 81.4441 -20.3418 113.271 243.798 -1283.18 PRESSAVG: 356900 698.182 -71.2039 188.361 -71.2039 468.301 7.33674 190.387 11.1559 -1121.33 GPRESSAVG: 356900 710.84 -72.4676 187.487 -65.0225 473.925 1.03135 192.033 16.1094 -1128.57 ENERGY: 356900 6383.4246 12185.2806 4984.6866 256.2986 -113318.6969 883.8421 0.8476 0.0000 35231.8693 -53392.4473 308.6797 -88624.3166 -53201.7769 307.5880 -12446.3090 -368.3648 454416.0912 15.0515 18.7310 SMD 357000 -7.86944 -12.5568 2.06151 0 0 -88.0696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 357000 -11095.3 12.6255 210.565 12.6255 -11552.2 101.675 214.093 102.191 -13032.3 GPRESSURE: 357000 853.36 -133.791 163.707 -18.0576 685.989 25.1035 100.65 98.5695 -1253.97 PRESSAVG: 357000 550.638 -71.5027 79.1149 -71.5027 584.307 87.3726 80.3359 90.3169 -1200.7 GPRESSAVG: 357000 547.326 -72.696 73.1555 -81.624 580.561 87.0334 78.2023 88.3294 -1192.09 TIMING: 357000 CPU: 8143.04, 0.0227326/step Wall: 8143.04, 0.0227326/step, 35.6334 hours remaining, 175.964844 MB of memory 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 6427.0710 12295.2132 5016.0031 235.4482 -113362.0619 961.8586 0.7403 0.0000 35003.1074 -53422.6201 306.6755 -88425.7275 -53241.0169 307.7473 -11893.2567 95.1271 454216.6051 -21.9184 -21.4016 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 -7.2727 -12.6182 2.53341 0 0 -252.353 PRESSURE: 357100 -11983.2 -292.379 248.392 -292.379 -12286.5 -96.2601 248.92 -103.9 -13530.1 GPRESSURE: 357100 98.2392 -218.11 321.583 -153.51 150.797 -120.052 136.027 -219.297 -1425.81 PRESSAVG: 357100 654.684 -138.402 102.001 -138.402 523.71 -59.7283 104.852 -62.6336 -1109.97 GPRESSAVG: 357100 658.767 -136.398 117.802 -135.088 523.525 -46.8827 95.3515 -56.1746 -1112.32 ENERGY: 357100 6435.6171 12233.9710 5011.1644 257.1158 -113526.0165 985.5771 0.8535 0.0000 35179.4346 -53422.2829 308.2203 -88601.7176 -53233.3673 308.1917 -12599.9399 -392.2586 453967.8484 22.8073 23.3223 SMD 357200 -7.19014 -12.9664 2.09883 0 0 -101.727 PRESSURE: 357200 -11415.5 89.1078 506.452 89.1078 -12332.7 108.313 512.376 100.271 -13237.6 GPRESSURE: 357200 548.395 -1.29686 345.137 19.9485 193.531 4.76378 250.026 -43.1211 -996.394 PRESSAVG: 357200 631.387 -46.2614 217.461 -46.2614 514.11 -48.0056 222.802 -60.3877 -1144.12 GPRESSAVG: 357200 627.109 -45.6621 201.309 -45.0122 517.656 -56.6238 239.424 -65.7211 -1136.47 ENERGY: 357200 6287.2423 12125.5168 5021.9962 221.8291 -113067.6692 814.4983 0.9793 0.0000 35116.3484 -53479.2589 307.6676 -88595.6073 -53295.2611 308.3256 -12328.5966 -84.8225 454566.3243 0.4591 2.7662 SMD 357300 -7.7381 -12.7597 2.30248 0 0 -172.822 PRESSURE: 357300 -10688.7 74.925 377.539 74.925 -11561.5 -377.864 379.283 -383.169 -12905.7 GPRESSURE: 357300 1270.67 -69.4564 281.969 132.573 972.217 -189.198 78.7964 -388.992 -820.459 PRESSAVG: 357300 552.403 -29.421 81.6543 -29.421 531.809 -18.5434 86.0055 -25.5748 -1094.63 GPRESSAVG: 357300 550.564 -33.729 93.6186 -26.1029 536.178 -19.8939 71.6983 -16.1832 -1097.75 ENERGY: 357300 6304.3716 12315.8395 5043.1915 257.8092 -113572.8521 1304.4837 1.4926 0.0000 34837.4803 -53508.1836 305.2243 -88345.6639 -53325.8692 307.6257 -11718.6236 474.1424 454764.2607 -3.4724 -3.6694 SMD 357400 -7.51435 -12.3479 2.14043 0 0 -116.872 PRESSURE: 357400 -12267.4 -214.834 296.06 -214.834 -12120.4 -114.415 304.116 -121.738 -13411.7 GPRESSURE: 357400 278.835 -107.58 155.179 -85.4123 438.884 21.754 102.501 1.41957 -1242.97 PRESSAVG: 357400 606.556 -19.532 264.45 -19.532 593.123 -0.18159 266.099 -6.65518 -1171.37 GPRESSAVG: 357400 606.625 -10.1548 261.534 -27.1627 579.654 -0.461392 269.299 -7.13807 -1168.26 ENERGY: 357400 6276.3677 12106.0007 5041.5536 252.4631 -113659.9073 1194.6002 2.4268 0.0000 35140.6877 -53645.8074 307.8809 -88786.4951 -53456.0019 306.9259 -12599.8032 -175.0830 454502.3772 9.4363 6.0077 SMD 357500 -7.41903 -12.9416 1.78732 -0 0 5.44659 PRESSURE: 357500 -12012.9 -229.945 111.421 -229.945 -11943.1 26.9764 122.693 29.9444 -13100.1 GPRESSURE: 357500 420.645 -203.751 31.4357 -102.395 598.647 184.391 323.809 110.135 -847.237 PRESSAVG: 357500 525.146 -87.3464 116.686 -87.3464 529.769 -96.9902 127.874 -98.3676 -1035.91 GPRESSAVG: 357500 525.747 -95.8005 114.621 -92.6342 533.418 -95.5068 127.856 -106.82 -1035.05 ENERGY: 357500 6322.3119 12189.6127 5031.2758 251.1138 -113621.4956 1193.6396 2.3289 0.0000 35094.7597 -53536.4532 307.4785 -88631.2129 -53351.2786 307.4225 -12352.0355 57.3517 454587.7088 6.3361 8.0366 SMD 357600 -7.71519 -12.6447 2.11566 0 0 -108.966 PRESSURE: 357600 -11755.4 -51.5507 161.564 -51.5507 -11637.4 -131.066 169.298 -131.098 -13776.7 GPRESSURE: 357600 544.04 31.1672 20.1906 6.90223 617.755 -52.6285 -77.6283 -88.5345 -1437.73 PRESSAVG: 357600 462.363 -40.9259 184.484 -40.9259 712.694 -32.0849 194.114 -31.6794 -1079.98 GPRESSAVG: 357600 464.807 -46.9037 184.042 -33.3495 719.826 -26.0481 186.346 -34.0511 -1091.15 ENERGY: 357600 6381.3914 12214.6958 5054.2212 231.5578 -113714.6662 1139.0541 2.2336 0.0000 35219.4897 -53472.0226 308.5713 -88691.5123 -53292.1283 308.4025 -12389.8217 -91.9795 454785.1045 31.6928 31.1612 SMD 357700 -7.86532 -12.8896 1.92563 0 0 -43.2947 PRESSURE: 357700 -12079.7 -198.369 -30.4972 -198.369 -11147.5 246.16 -25.6454 247.172 -13210.2 GPRESSURE: 357700 700.555 145.497 -155.245 -115.774 768.723 139.509 -190.653 36.3181 -1122.42 PRESSAVG: 357700 593.494 2.37259 100.016 2.37259 663.232 -76.6083 105.71 -77.1482 -1265.71 GPRESSAVG: 357700 593.373 3.53501 93.0088 8.73563 659.769 -82.3955 110.809 -65.8991 -1264.28 ENERGY: 357700 6316.2693 12161.7804 5025.3416 234.1190 -113569.1939 1144.9360 2.2840 0.0000 35177.7195 -53506.7441 308.2053 -88684.4636 -53324.4980 308.2927 -12145.7651 115.6198 454002.2345 -2.9941 -3.7117 SMD 357800 -7.45852 -12.7825 2.35691 0 0 -193.468 PRESSURE: 357800 -12512.9 21.9394 104.068 21.9394 -10912.7 480.805 119.749 481.301 -13304.6 GPRESSURE: 357800 131.744 -13.856 -32.7142 -24.7959 834.769 58.3704 140.852 77.2041 -1295.4 PRESSAVG: 357800 425.775 -67.2451 136.365 -67.2451 771.531 -4.38735 148.199 -3.86058 -1254.96 GPRESSAVG: 357800 432.737 -66.1409 146.578 -81.1051 765.078 -1.91705 151.413 -5.75192 -1251.14 ENERGY: 357800 6297.0179 12234.7141 5000.2557 255.7169 -113388.3121 1081.4887 3.6691 0.0000 34963.1684 -53552.2812 306.3255 -88515.4496 -53375.0616 307.9510 -12243.3920 -109.6292 454658.4660 -19.2174 -17.7738 SMD 357900 -7.22409 -12.4662 2.06979 0 0 -94.0723 PRESSURE: 357900 -11963.7 -166.14 293.664 -166.14 -11296.6 34.9043 308.266 40.3048 -13339.9 GPRESSURE: 357900 450.032 -185.395 199.734 -203.856 766.279 -66.8205 187.162 -8.89989 -894.755 PRESSAVG: 357900 424.83 -147.61 115.431 -147.61 721.255 17.3181 130.495 22.2278 -1140.56 GPRESSAVG: 357900 416.506 -143.119 114.577 -142.83 731.785 11.1149 125.472 21.7162 -1144.48 ENERGY: 357900 6408.7194 12390.8469 5023.0048 249.6344 -113627.9184 1204.7947 2.3988 0.0000 34882.2020 -53466.3172 305.6162 -88348.5193 -53284.7597 307.6396 -12200.0336 107.1854 454552.9013 1.8405 1.2716 SMD 358000 -7.22488 -12.82 1.86387 0 0 -22.8841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 358000 -11903.8 254.761 191.233 254.761 -11407.8 -182.163 204.068 -189.018 -13292.7 GPRESSURE: 358000 621.287 159.04 227.593 99.7122 589.603 -132.618 272.856 -37.765 -1328.03 PRESSAVG: 358000 523.504 -109.291 153.972 -109.291 727.202 -45.5806 167.402 -46.6248 -1222.69 GPRESSAVG: 358000 516.234 -114.398 157.606 -98.2945 725.359 -43.6351 169.723 -47.9903 -1219.1 TIMING: 358000 CPU: 8165.83, 0.0227907/step Wall: 8165.83, 0.0227907/step, 35.7181 hours remaining, 175.964844 MB of memory 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 6319.6497 12387.1935 4979.2825 250.1659 -113378.9525 1146.2781 3.2474 0.0000 34882.3422 -53410.7932 305.6174 -88293.1354 -53231.3175 308.2099 -12201.4280 -39.0457 455094.7541 9.3396 7.4982 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 -7.21914 -12.8056 2.32348 0 0 -182.896 PRESSURE: 358100 -12393.2 151.997 43.6162 151.997 -12141.7 -115.52 52.0752 -110.601 -13909.4 GPRESSURE: 358100 14.874 95.4041 -53.1444 165.063 96.8535 -207.657 -165.094 -166.899 -1685.27 PRESSAVG: 358100 477.3 -21.727 208.773 -21.727 672.726 -61.4313 223.539 -63.0789 -1133.98 GPRESSAVG: 358100 480.445 -11.3817 205.427 -29.3915 666.534 -56.7933 227.94 -64.4658 -1130.79 ENERGY: 358100 6326.9919 12230.9372 4992.8330 250.7583 -113544.2326 865.2065 2.2133 0.0000 35471.7527 -53403.5396 310.7814 -88875.2924 -53211.4959 308.5197 -12814.7724 -524.5137 455470.1052 5.3473 5.3957 SMD 358200 -7.59464 -13.2441 2.28165 0 0 -168.712 PRESSURE: 358200 -11250.4 -25.8853 116.026 -25.8853 -11799.5 -59.9215 130.078 -54.306 -13478.2 GPRESSURE: 358200 683.544 -84.4375 18.7857 -34.4259 607.004 98.0319 36.1735 106.945 -1308.47 PRESSAVG: 358200 606.31 -64.9887 85.5217 -64.9887 668.505 -38.4036 96.1667 -32.1928 -1180.79 GPRESSAVG: 358200 604.489 -77.8294 90.8737 -60.2463 682.387 -39.308 85.4178 -34.0242 -1191.26 ENERGY: 358200 6366.0076 12327.8840 5031.6411 248.7893 -113444.9925 1004.9626 3.2983 0.0000 35137.3273 -53325.0822 307.8514 -88462.4095 -53145.4647 309.0453 -12176.0298 -5.9725 455640.5974 31.3409 31.8731 SMD 358300 -7.65856 -12.8883 2.11031 0 0 -109.536 PRESSURE: 358300 -11035.7 -89.41 17.0774 -89.41 -11266.3 -290.999 20.7548 -286.343 -12873.2 GPRESSURE: 358300 1060.97 -134.871 64.0635 107.65 1146.73 -49.1482 -9.17906 27.6005 -715.69 PRESSAVG: 358300 534.061 -20.141 155.564 -20.141 630.298 -59.7126 163.157 -54.4465 -1223.17 GPRESSAVG: 358300 538.896 -13.2908 153.803 -30.6616 630.723 -67.3457 172.595 -42.649 -1219.77 ENERGY: 358300 6287.3003 12209.9485 4983.3570 230.9426 -113580.6230 1136.1361 2.1144 0.0000 35343.9504 -53386.8738 309.6617 -88730.8242 -53200.7552 308.5509 -11725.0796 497.3375 453928.3464 -19.6034 -16.7181 SMD 358400 -7.56782 -13.2432 2.29753 0 0 -174.924 PRESSURE: 358400 -11574.8 404.59 315.03 404.59 -12221.9 145.141 313.507 148.287 -13803.2 GPRESSURE: 358400 404.945 257.35 196.208 295.173 373.441 75.3332 278.496 13.1919 -1719.52 PRESSAVG: 358400 612.076 76.8144 206.259 76.8144 674.273 -60.5224 205.721 -53.6164 -1316.26 GPRESSAVG: 358400 615.543 78.1043 201.649 91.7184 665.026 -55.3525 200.718 -61.9507 -1312.62 ENERGY: 358400 6381.8854 12186.6302 5009.9133 258.5218 -113161.0323 871.5340 1.7344 0.0000 35119.2096 -53331.6037 307.6927 -88450.8132 -53145.5529 308.0210 -12533.2729 -313.7122 455077.8418 -9.9714 -10.6852 SMD 358500 -7.38716 -12.9425 2.21081 0 0 -145.144 PRESSURE: 358500 -11562.2 -313.814 116.124 -313.814 -11891.4 84.8531 110.837 88.6777 -13335.1 GPRESSURE: 358500 681.067 -184.359 -13.1045 -109.441 455.76 77.2269 -1.31336 66.7365 -1445.8 PRESSAVG: 358500 651.41 7.59266 111.074 7.59266 689.12 11.0408 107.307 14.8817 -1143.72 GPRESSAVG: 358500 640.215 4.65902 103.034 8.55112 688.21 6.73949 112.754 11.12 -1139.74 ENERGY: 358500 6289.8107 12163.6332 5081.6933 224.0052 -113074.9614 848.7651 0.9110 0.0000 35121.2480 -53344.8949 307.7105 -88466.1429 -53160.4157 307.8690 -12262.9180 -102.9903 454009.5840 65.6030 62.8944 SMD 358600 -7.45971 -13.1268 2.46131 0 0 -232.515 PRESSURE: 358600 -11759.3 -180.439 246.058 -180.439 -11293.8 -40.6345 246.728 -38.4931 -13551.9 GPRESSURE: 358600 515.365 -17.6271 113.122 -159.375 699.175 -127.105 267.693 209.924 -1343.11 PRESSAVG: 358600 497.43 20.4795 142.45 20.4795 732.945 -28.7311 141.146 -26.4775 -1189.7 GPRESSAVG: 358600 508.421 2.04233 139.436 13.6903 736.595 -20.959 140.748 -26.3181 -1195.8 ENERGY: 358600 6375.0983 12255.5906 5054.3313 265.7164 -113375.5134 974.1145 0.8247 0.0000 35117.8713 -53331.9661 307.6809 -88449.8374 -53146.4779 308.6115 -12201.6288 -42.8567 454643.5458 13.5570 16.4052 SMD 358700 -7.64454 -12.8851 2.34519 0 0 -192.522 PRESSURE: 358700 -11305.8 113.354 325.437 113.354 -11521.4 -151.131 330.331 -151.281 -13074 GPRESSURE: 358700 913.832 -32.8845 44.4398 145.85 870.269 -31.5078 126.947 -72.111 -857.331 PRESSAVG: 358700 628.611 53.4004 95.1922 53.4004 740.559 -35.5667 97.2499 -33.402 -1384.59 GPRESSAVG: 358700 625.654 72.845 105.245 55.1465 744.082 -33.8451 83.105 -33.0766 -1382.95 ENERGY: 358700 6341.5151 12260.7058 5021.6775 263.9675 -113468.1148 1135.5251 2.1008 0.0000 35117.6784 -53324.9447 307.6793 -88442.6231 -53143.5330 308.5899 -11967.0592 308.9233 454066.7390 -5.1399 -4.4046 SMD 358800 -7.97608 -12.9301 2.03514 0 0 -85.1606 PRESSURE: 358800 -11772 400.501 -82.7661 400.501 -11652.2 16.3484 -72.3945 9.64784 -13336.3 GPRESSURE: 358800 556.481 299.386 -8.69519 246.124 792.991 -19.2553 -202.127 28.15 -1322.64 PRESSAVG: 358800 603.323 27.8903 57.9392 27.8903 594.245 -45.0685 65.4755 -46.0121 -1295.55 GPRESSAVG: 358800 602.93 23.1434 55.7284 29.5592 585.667 -41.7793 76.5318 -49.2188 -1292.02 ENERGY: 358800 6381.0062 12160.1310 4992.7192 245.7993 -113203.0754 935.1066 3.1131 0.0000 35156.3747 -53328.8253 308.0183 -88485.2000 -53139.3008 308.2626 -12253.4663 8.9428 454649.5692 -32.6592 -34.4750 SMD 358900 -7.93403 -12.7256 2.2476 0 0 -159.315 PRESSURE: 358900 -11801.9 156.186 188.822 156.186 -11966.2 129.041 191.032 137.777 -14243.7 GPRESSURE: 358900 637.04 173.677 258.523 41.4191 245.404 180.581 191.182 170.174 -1899.42 PRESSAVG: 358900 704.056 -47.6859 31.759 -47.6859 620.182 70.6492 37.8405 67.1011 -1237.61 GPRESSAVG: 358900 699.067 -50.1247 34.7852 -43.4973 618.097 47.4584 39.6778 74.9093 -1235.48 ENERGY: 358900 6325.9012 12261.3916 5009.7622 254.6053 -113308.3364 1062.4033 1.3784 0.0000 35173.8750 -53219.0194 308.1716 -88392.8944 -53035.8312 308.4320 -12670.6082 -338.9929 454599.4672 28.8759 27.2274 SMD 359000 -8.30901 -13.0889 2.74863 0 0 -333.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 359000 -10972 -15.9045 231.504 -15.9045 -11764.5 -235.658 245.862 -225.916 -13491.9 GPRESSURE: 359000 1017.48 -98.8445 272.512 -260.086 594.676 -288.763 295.602 -195.146 -1264.4 PRESSAVG: 359000 713.094 -2.6098 224.799 -2.6098 504.316 -41.1862 232.273 -30.3943 -1229.14 GPRESSAVG: 359000 715.269 8.54256 231.012 -11.1539 508.894 -25.0806 226.767 -20.655 -1233.78 TIMING: 359000 CPU: 8188.58, 0.0227547/step Wall: 8188.58, 0.0227547/step, 35.6554 hours remaining, 175.964844 MB of memory 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 6316.6406 12176.8395 5024.2612 271.9528 -113064.6634 1002.2078 2.0411 0.0000 34909.9403 -53360.7802 305.8592 -88270.7205 -53177.0912 307.9100 -12076.1174 115.9189 454208.5912 -3.9109 -3.2070 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 -8.31004 -13.0309 2.39396 0 0 -210.857 PRESSURE: 359100 -12014.6 32.5403 389.411 32.5403 -11766.3 -89.7181 404.622 -93.0406 -13380.6 GPRESSURE: 359100 551.969 -70.9927 510.451 -110.895 565.3 -4.18846 262.771 -221.511 -1238.12 PRESSAVG: 359100 702.091 -84.6413 92.8743 -84.6413 603.233 -85.8326 108.197 -81.5559 -1339.5 GPRESSAVG: 359100 702.087 -92.7005 87.7669 -87.0295 602.439 -93.1305 115.792 -86.5215 -1339.51 ENERGY: 359100 6298.2818 12013.7495 5035.8258 267.6386 -113315.2095 1131.9292 3.0253 0.0000 35262.8592 -53301.9001 308.9512 -88564.7593 -53112.6814 307.7151 -12387.1935 -40.2840 453542.3193 -11.3922 -11.6616 SMD 359200 -7.88175 -13.2119 1.92579 0 0 -48.5631 PRESSURE: 359200 -11691.1 274.797 -240.907 274.797 -11549.3 -419.66 -225.595 -417.917 -13400.1 GPRESSURE: 359200 549.956 138.439 -163.771 138.837 628.209 -251.945 -203.916 -317.446 -1554.08 PRESSAVG: 359200 678.775 -10.5327 99.5818 -10.5327 655.662 -138.411 111.388 -140.55 -1303.7 GPRESSAVG: 359200 671.33 0.00514519 98.3925 -10.4711 657.949 -133.466 109.586 -144.552 -1310.57 ENERGY: 359200 6220.9840 12195.1244 5033.4859 263.6492 -113341.6118 1203.9080 1.1032 0.0000 35196.6113 -53226.7458 308.3708 -88423.3571 -53036.8676 308.2338 -12213.5311 -125.3054 454541.5309 10.2444 6.2376 SMD 359300 -7.73738 -13.0864 2.21678 0 0 -149.998 PRESSURE: 359300 -11134 154.712 -337.435 154.712 -11261.5 -170.951 -326.282 -157.718 -13272.6 GPRESSURE: 359300 937.267 -139.446 -345.108 37.8008 815.195 -33.5478 -184.896 -52.6796 -1334 PRESSAVG: 359300 643.045 4.50112 -27.216 4.50112 630.123 -60.0731 -12.2526 -55.1039 -1334.96 GPRESSAVG: 359300 646.222 9.83393 -27.3894 7.11332 624.897 -58.2488 -19.9534 -57.0901 -1329.76 ENERGY: 359300 6302.2600 12179.4402 5061.6563 259.1904 -113162.8112 968.8540 1.9024 0.0000 35139.2666 -53250.2411 307.8684 -88389.5077 -53068.6226 308.3982 -11889.3806 139.4875 455111.7562 -20.5973 -19.5463 SMD 359400 -7.82393 -13.0461 2.25867 0 0 -164.896 PRESSURE: 359400 -11500.7 -70.0152 -108.895 -70.0152 -11995.9 -133.68 -97.847 -128.631 -13541.5 GPRESSURE: 359400 426.539 -21.3595 130.955 -225.882 685.769 -26.1876 -254.244 -204.123 -1491.38 PRESSAVG: 359400 664.85 50.6269 5.68064 50.6269 630.401 -81.9311 15.7292 -73.7229 -1307.96 GPRESSAVG: 359400 671.577 39.1504 1.9406 48.8005 638.936 -80.0831 15.0194 -78.2289 -1302.56 ENERGY: 359400 6343.0230 12198.1484 5080.2310 246.8404 -113342.5064 1026.8690 0.9588 0.0000 35226.3751 -53220.0607 308.6316 -88446.4358 -53039.1957 308.9981 -12346.0273 -126.3561 453984.0879 -4.2378 2.6527 SMD 359500 -7.65926 -13.0681 2.58255 0 0 -277.761 PRESSURE: 359500 -11294.4 -372.32 -332.967 -372.32 -11416.7 -146.497 -321.226 -130.379 -13488.8 GPRESSURE: 359500 779.087 -276.851 -183.928 -284.146 1084.19 -20.993 -220.112 -190.401 -1336.77 PRESSAVG: 359500 647.603 13.1627 79.9852 13.1627 722.419 -133.798 90.4319 -124.447 -1294.68 GPRESSAVG: 359500 639.226 24.9991 84.1573 17.8162 726.545 -139.961 102.131 -121.215 -1299.91 ENERGY: 359500 6360.2225 12259.6772 4991.0986 255.5409 -113278.0606 1056.9499 2.0789 0.0000 35137.1612 -53215.3315 307.8500 -88352.4927 -53026.3243 309.2757 -12066.6489 175.5007 453571.2494 25.1152 21.9536 SMD 359600 -7.7064 -13.2151 2.23656 0 0 -157.912 PRESSURE: 359600 -11747.1 213.908 65.6248 213.908 -11643.5 -117.906 82.9003 -103.344 -13819.1 GPRESSURE: 359600 630.15 -39.1378 142.677 -81.3926 752.317 80.5792 70.9176 67.7546 -1411.54 PRESSAVG: 359600 596.404 -101.778 16.4543 -101.778 667.269 -4.56268 30.2462 10.1287 -1285.24 GPRESSAVG: 359600 608.597 -113.058 21.3107 -101.3 652.057 0.557795 29.9073 6.29002 -1285.2 ENERGY: 359600 6323.8042 12299.8928 5035.6932 262.9890 -113188.6768 891.7118 3.4755 0.0000 35196.4953 -53174.6151 308.3698 -88371.1104 -52986.8066 308.5572 -12403.2590 -9.6909 454075.9253 -7.1889 -8.1817 SMD 359700 -7.35183 -13.074 2.29111 0 0 -177.208 PRESSURE: 359700 -11191.6 -69.5418 290.131 -69.5418 -11717.5 25.7118 308.625 35.8472 -13762.4 GPRESSURE: 359700 901.302 -83.7777 105.873 -178.448 477.864 55.5304 152.674 -108.244 -1394.96 PRESSAVG: 359700 647.197 -5.29594 -2.79403 -5.29594 706.054 -30.6068 14.3633 -19.4166 -1433.92 GPRESSAVG: 359700 643.171 1.09917 -12.3455 -18.1408 708.188 -33.3935 9.16343 -9.46389 -1430.82 ENERGY: 359700 6352.9251 12229.7127 5059.6423 248.1790 -113428.5853 1160.9616 4.3996 0.0000 35193.2443 -53179.5208 308.3413 -88372.7651 -52991.3193 309.7127 -12223.8059 -5.2661 454506.5284 -26.8885 -26.4874 SMD 359800 -7.55642 -12.9679 1.77441 -0 0 1.9433 PRESSURE: 359800 -11589.2 23.4277 -223.075 23.4277 -12050.7 -326.089 -207.337 -312.486 -13632.9 GPRESSURE: 359800 547.486 41.5153 -114.253 -36.829 318.662 -264.694 -61.8548 -122.115 -1545.67 PRESSAVG: 359800 685.913 -101.291 36.285 -101.291 671.869 -16.3444 55.7226 -5.2529 -1377.28 GPRESSAVG: 359800 682.765 -106.314 41.9671 -89.8225 671.68 -10.2817 48.8244 -10.701 -1382.42 ENERGY: 359800 6468.5204 12356.0092 5020.3347 224.8995 -113463.7909 1106.2717 4.0030 0.0000 35250.0594 -53033.6930 308.8391 -88283.7524 -52851.9726 309.6523 -12424.2774 -226.5088 454924.0198 -6.4998 -9.3254 SMD 359900 -7.30559 -13.2105 2.20466 0 0 -147.874 PRESSURE: 359900 -11709 242.037 -31.0541 242.037 -11584.7 -173.6 -6.75954 -174.125 -13320.1 GPRESSURE: 359900 775.163 220.148 -48.995 33.2505 897.468 -248.304 -160.515 -135.538 -1155.1 PRESSAVG: 359900 568.378 49.7 34.0604 49.7 767.929 -119.338 50.9404 -109.836 -1272.77 GPRESSAVG: 359900 566.525 52.5242 36.0626 36.2354 771.968 -112.209 51.743 -114.584 -1277.15 ENERGY: 359900 6292.7759 12278.6518 5050.2100 243.1053 -113402.1634 1138.3911 3.0002 0.0000 35342.4965 -53053.5327 309.6490 -88396.0291 -52867.5580 309.7651 -12204.5892 172.5093 455455.3072 21.1780 20.4485 SMDTITLE: TS CURRENT_POSITION FORCE SMD 360000 -7.49689 -12.8913 2.10213 0 0 -112.602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 360000 -11289.6 -165.858 -81.578 -165.858 -11439.3 -110.963 -65.2381 -98.3861 -12750 GPRESSURE: 360000 599.693 -92.8763 -100.837 -169.471 715.879 -136.586 83.2792 -120.803 -1011.92 PRESSAVG: 360000 637.868 -66.7063 34.8346 -66.7063 622.742 -100.009 56.6429 -91.1209 -1273.38 GPRESSAVG: 360000 637.379 -78.6288 38.6332 -50.0123 621.834 -105.056 52.4976 -87.0754 -1274.3 TIMING: 360000 CPU: 8211.32, 0.0227404/step Wall: 8211.32, 0.0227403/step, 35.6265 hours remaining, 175.964844 MB of memory 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 6373.6814 12145.1691 4999.8247 226.0558 -113077.3882 1028.5599 3.7670 0.0000 35248.1279 -53052.2023 308.8222 -88300.3302 -52871.7017 308.9884 -11826.2936 101.2169 456175.4664 -4.2550 -5.0289 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 -7.11636 -12.7957 2.33709 0 0 -194.572 PRESSURE: 360100 -10868.2 -311.723 81.8671 -311.723 -10795.3 -458.242 93.4318 -440.765 -13263.4 GPRESSURE: 360100 1030.93 -59.8161 161.744 -305.323 1112.21 -105.785 86.5358 -185.525 -1193.91 PRESSAVG: 360100 614.853 -126.878 -72.8129 -126.878 687.3 -141.241 -55.8456 -129.064 -1395.24 GPRESSAVG: 360100 607.673 -123.036 -84.9674 -130.214 689.082 -149.505 -37.2292 -125.791 -1388.16 ENERGY: 360100 6369.1568 12219.9530 5059.9557 239.2851 -113546.8800 1367.3463 2.1358 0.0000 35238.2567 -53050.7906 308.7357 -88289.0473 -52867.8896 310.1565 -11642.2846 316.4099 454564.0963 -31.0305 -30.4672 SMD 360200 -7.59431 -12.9751 1.92459 0 0 -51.6179 PRESSURE: 360200 -11549.8 122.987 -269.797 122.987 -10872.5 -13.7958 -253.664 4.66922 -13472.6 GPRESSURE: 360200 646.123 -101.094 -42.9809 84.2603 1205.55 -20.8141 23.6848 18.2833 -1404.61 PRESSAVG: 360200 539.593 -132.836 47.072 -132.836 864.453 -193.19 60.3797 -172.56 -1440.17 GPRESSAVG: 360200 547.018 -114.266 55.8483 -145.369 868.606 -181.45 58.7033 -176.76 -1433.97 ENERGY: 360200 6320.7841 12328.1868 5002.6020 235.2360 -113380.9960 1052.7878 2.9988 0.0000 35261.9652 -53176.4354 308.9434 -88438.4006 -52990.7172 309.2130 -11965.0019 149.0207 455510.2265 -12.0407 -6.1142 LDB: ============= START OF LOAD BALANCING ============== 8224.54 LDB: ============== END OF LOAD BALANCING =============== 8224.54 SMD 360300 -7.62413 -12.8897 2.07146 0 0 -102.989 PRESSURE: 360300 -11967.7 34.4862 -131.591 34.4862 -11472.6 -78.5509 -109.74 -57.892 -13282.3 GPRESSURE: 360300 239.346 -95.7798 -121.564 -168.95 742.239 -72.012 -147.132 -50.8718 -1276.3 PRESSAVG: 360300 451.877 -62.6723 5.97392 -62.6723 764.772 -132.637 22.2203 -109.93 -1329.02 GPRESSAVG: 360300 454.009 -71.1406 1.61891 -50.787 766.529 -129.157 17.1928 -109.655 -1332.95 ENERGY: 360300 6404.2630 12167.5570 5067.9916 255.9459 -113114.9799 993.3973 3.8440 0.0000 35066.5068 -53155.4743 307.2309 -88221.9811 -52973.8481 308.0409 -12240.8917 -98.2391 456274.5606 -37.4555 -37.4710 LDB: ============= START OF LOAD BALANCING ============== 8226.81 LDB: TIME 8226.81 LOAD: AVG 1.56309 MAX 1.61571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28224 LDB: TIME 8226.81 LOAD: AVG 1.56309 MAX 1.61571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28224 LDB: ============== END OF LOAD BALANCING =============== 8226.82 SMD 360400 -7.93788 -12.4877 2.30095 0 0 -183.061 PRESSURE: 360400 -12405.4 -276.837 -55.2113 -276.837 -11523.9 24.1392 -38.837 33.3222 -13745.4 GPRESSURE: 360400 -229.829 -135.774 158.98 13.6282 713.765 -175.5 1.45387 -100.73 -1670.46 PRESSAVG: 360400 463.296 -61.2791 78.4544 -61.2791 783.983 27.8174 100.049 42.7184 -1212.88 GPRESSAVG: 360400 469.298 -59.0833 75.0598 -63.1843 772.761 19.9637 101.462 48.7552 -1216.39 ENERGY: 360400 6487.1893 12107.2141 5059.5850 236.7079 -113164.5100 1060.1166 1.8858 0.0000 35056.4140 -53155.3973 307.1425 -88211.8113 -52969.5731 307.9870 -12558.2166 -395.5070 456012.6865 11.4664 8.5563 SMD 360500 -7.78933 -13.0682 2.23491 0 0 -160.464 PRESSURE: 360500 -12107.3 54.3273 -43.4846 54.3273 -11863.1 48.2551 -34.9971 65.7846 -14011 GPRESSURE: 360500 206.855 -8.57653 -62.2621 95.33 716.56 140.037 11.0399 272.68 -1583.33 PRESSAVG: 360500 486.313 -142.603 -9.95465 -142.603 865.675 -3.12691 2.23359 10.7522 -1296.79 GPRESSAVG: 360500 486.085 -150.138 -9.84984 -143.147 874.435 4.31153 -6.6696 5.59392 -1293.89 ENERGY: 360500 6351.1346 12247.4230 5016.8765 258.8497 -113343.1204 1155.4565 1.4693 0.0000 35198.4331 -53113.4776 308.3868 -88311.9107 -52928.2004 308.4427 -12660.4588 -219.9718 456458.2592 18.3993 22.2094 SMD 360600 -7.53786 -13.1009 2.28353 0 0 -177.701 PRESSURE: 360600 -11343.4 12.6662 -200.489 12.6662 -11388.7 242.974 -194.867 258.215 -12648.1 GPRESSURE: 360600 904.302 91.2133 -7.64793 -0.390534 970.987 224.484 -194.116 168.089 -609.952 PRESSAVG: 360600 479.48 5.27065 -72.5449 5.27065 848.883 13.8346 -68.71 33.0401 -1238.78 GPRESSAVG: 360600 473.531 1.76336 -74.898 14.5339 838.028 6.81967 -64.8693 21.7967 -1241.09 ENERGY: 360600 6402.7839 12237.1160 5044.0519 236.6695 -113469.8872 1436.6531 2.0667 0.0000 35057.2145 -53053.3315 307.1495 -88110.5460 -52868.8431 308.1802 -11793.3749 421.7789 456302.3217 29.8612 23.4906 SMD 360700 -7.0844 -12.6603 2.39317 0 0 -216.138 PRESSURE: 360700 -11793.8 -130.855 114.389 -130.855 -10891 -336.954 115.302 -322.95 -13115.1 GPRESSURE: 360700 514.225 -116.41 52.8532 -11.1344 979.882 -197.093 188.442 -161.251 -1302.42 PRESSAVG: 360700 446.156 -79.1099 -80.8608 -79.1099 790.233 122.023 -79.8054 135.983 -1205.42 GPRESSAVG: 360700 440.831 -78.9084 -77.0334 -87.2404 788.668 122.471 -82.9116 140.8 -1209.56 ENERGY: 360700 6337.9793 12293.3054 5038.2471 233.7845 -113131.1857 1005.2797 1.8337 0.0000 35069.0272 -53151.7286 307.2530 -88220.7558 -52963.8957 307.6972 -11933.2906 63.8960 456521.7895 10.3232 6.6476 SMD 360800 -7.35676 -13.1063 2.2783 0 0 -176.581 PRESSURE: 360800 -11192.4 259.487 120.363 259.487 -11203.1 58.8069 129.703 61.9794 -13390.9 GPRESSURE: 360800 801.114 140.1 245.499 122.828 858.781 117.825 203.387 5.89151 -1336.14 PRESSAVG: 360800 488.068 -62.1742 -46.9688 -62.1742 836.798 -24.7221 -42.989 -15.7755 -1340.04 GPRESSAVG: 360800 490.522 -55.7101 -52.141 -58.3222 849.045 -19.3807 -34.8999 -5.62255 -1330.08 ENERGY: 360800 6282.6594 12286.7693 5027.6268 239.7882 -113387.6740 1185.3295 2.1744 0.0000 35178.3548 -53184.9715 308.2109 -88363.3263 -52995.2398 308.2277 -11928.8082 107.9171 456102.1835 -5.0590 3.1631 SMD 360900 -7.34516 -12.8721 2.43341 0 0 -230.811 PRESSURE: 360900 -11343.7 99.962 -369.057 99.962 -10546.7 -87.8775 -356.173 -73.3027 -13570.9 GPRESSURE: 360900 656.517 -16.1131 -243.72 24.2507 1223.82 -233.238 -174.449 90.9288 -1418.52 PRESSAVG: 360900 451.842 10.4377 -50.4305 10.4377 899.391 -17.728 -36.2541 -8.40146 -1372.19 GPRESSAVG: 360900 453.296 8.55833 -41.3203 4.89888 896.773 -17.4656 -40.8257 -22.7678 -1371.59 ENERGY: 360900 6335.6848 12106.8658 5105.7626 250.9938 -113389.1279 1266.3910 2.9228 0.0000 35063.0097 -53257.4976 307.2003 -88320.5073 -53071.9808 308.2389 -11820.4533 153.9385 456503.4229 -6.9844 -7.1723 SMD 361000 -7.24232 -12.9578 2.36273 0 0 -206.607 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 361000 -11654.5 -212.919 87.4635 -212.919 -11216.8 -221.514 98.745 -209.91 -14258 GPRESSURE: 361000 496.524 -262.985 -59.8965 -191.478 707.182 -244.724 -154.556 -90.9345 -1844.22 PRESSAVG: 361000 585.728 -78.8052 -24.9109 -78.8052 847.449 -171.504 -13.1227 -159.945 -1515.79 GPRESSAVG: 361000 583.501 -83.836 -30.3953 -73.7291 843.616 -176.304 -12.0919 -155.948 -1512.81 TIMING: 361000 CPU: 8234.07, 0.0227485/step Wall: 8234.07, 0.0227485/step, 35.6329 hours remaining, 175.964844 MB of memory 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 6395.4607 12233.9712 5083.5771 258.2345 -113294.5142 1018.3672 2.4024 0.0000 35072.4616 -53230.0396 307.2831 -88302.5012 -53051.5745 308.5700 -12376.4509 -213.5052 457049.0823 -27.5365 -28.5634 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 -7.97379 -13.3078 2.33516 0 0 -197.376 PRESSURE: 361100 -11912.5 -146.32 521.657 -146.32 -11399.8 -11.5184 533.896 -5.73315 -13542.3 GPRESSURE: 361100 487.735 -50.2733 253.021 -130.702 830.509 84.2864 211.458 -118.942 -1217.71 PRESSAVG: 361100 455.715 -164.164 68.4863 -164.164 893.266 -92.5402 78.903 -83.9691 -1347.95 GPRESSAVG: 361100 462.364 -161.305 61.776 -158.773 894.181 -102.115 84.3402 -73.6752 -1344.74 ENERGY: 361100 6361.5619 12256.3039 5031.0785 249.1464 -113332.2299 1064.9405 1.1830 0.0000 35184.7932 -53183.2227 308.2673 -88368.0158 -52991.4939 308.3552 -12284.8902 33.5111 456125.3859 0.3445 3.9352 SMD 361200 -7.67672 -13.2909 2.34713 0 0 -201.883 PRESSURE: 361200 -11725.9 67.7378 84.0659 67.7378 -11490.1 -405.266 92.0555 -397.083 -14112 GPRESSURE: 361200 674.54 165.893 -13.4925 1.70517 838.811 -263.39 -0.803691 -398.773 -1751.51 PRESSAVG: 361200 449.899 -59.6534 -50.5965 -59.6534 811.522 -32.2038 -39.7392 -25.6142 -1243.31 GPRESSAVG: 361200 443.983 -54.3912 -38.6086 -70.1823 813.633 -21.528 -36.6271 -37.9666 -1247.74 ENERGY: 361200 6336.7488 12238.8206 5046.7238 259.2165 -113281.9381 1151.5738 1.2412 0.0000 35039.1370 -53208.4765 306.9911 -88247.6134 -53026.6373 308.4095 -12442.6659 -79.3864 455990.5416 6.0363 3.2936 SMD 361300 -7.72278 -13.0553 2.04106 0 0 -95.903 PRESSURE: 361300 -11948.7 178.441 -133.572 178.441 -10907.8 45.9904 -134.97 49.4138 -12936 GPRESSURE: 361300 636.733 185.064 -71.3319 171.509 1448.36 222.588 77.05 -50.9274 -794.988 PRESSAVG: 361300 432.266 -32.8772 -84.8804 -32.8772 765.017 25.8352 -81.7371 34.3682 -1274.79 GPRESSAVG: 361300 429.871 -36.1956 -90.4002 -37.2645 766.693 37.8228 -83.4855 30.9313 -1276.99 ENERGY: 361300 6243.5360 12197.5295 5049.7676 242.1721 -113435.7683 1405.6083 0.8583 0.0000 35144.1834 -53152.1131 307.9115 -88296.2965 -52968.0403 307.9186 -11930.8524 430.0337 455534.8502 -25.8368 -26.8102 SMD 361400 -7.45572 -12.907 2.13237 0 0 -127.969 PRESSURE: 361400 -11722.3 92.7306 -264.228 92.7306 -11227.8 -302.116 -265.898 -305.935 -13309.4 GPRESSURE: 361400 586.919 -10.4394 -203.522 17.3826 696.034 -210.769 64.1645 -107.865 -1122.16 PRESSAVG: 361400 486.224 -26.5897 19.337 -26.5897 775.571 -36.6853 16.649 -36.8562 -1290.66 GPRESSAVG: 361400 480.853 -29.8309 23.9709 -23.0731 775.539 -50.4672 7.45276 -20.1521 -1296.99 ENERGY: 361400 6322.7778 12244.2041 5026.7457 255.4344 -113255.8681 1300.3241 1.0090 0.0000 35018.1932 -53087.1799 306.8076 -88105.3731 -52911.3841 308.3731 -12086.4911 53.5990 455943.0419 -9.6224 -13.5340 SMD 361500 -7.80096 -13.3923 2.28069 0 0 -179.843 PRESSURE: 361500 -11490 -12.5328 101.998 -12.5328 -11214.2 177.719 103.256 168.152 -13298.3 GPRESSURE: 361500 711.706 -99.072 311.01 -69.318 647.946 201.275 267.241 101.388 -1096.87 PRESSAVG: 361500 435.709 -66.3199 77.5634 -66.3199 808.037 -52.1269 76.3131 -59.9919 -1148.98 GPRESSAVG: 361500 443.887 -65.4559 71.8391 -60.2529 795.304 -47.5947 79.2347 -62.5392 -1151.33 ENERGY: 361500 6239.4887 12131.5846 5035.6321 250.7567 -113265.4280 1331.6463 1.6106 0.0000 35183.3414 -53091.3675 308.2546 -88274.7089 -52912.7184 308.8450 -12000.8189 87.5929 456186.5259 31.5886 29.2869 SMD 361600 -8.00938 -13.4001 2.23833 0 0 -165.475 PRESSURE: 361600 -11745.9 233.9 17.3322 233.9 -11483.3 28.8082 18.8663 25.9349 -14207.3 GPRESSURE: 361600 60.0812 33.0323 -12.8979 -13.0136 366.141 -52.5842 163.341 173.769 -1878.75 PRESSAVG: 361600 551.695 -70.1256 125.377 -70.1256 764.813 52.7806 127.782 45.074 -1271.77 GPRESSAVG: 361600 546.432 -63.8876 129.135 -70.5724 767.649 44.7398 129.998 44.2617 -1269.49 ENERGY: 361600 6353.3211 12118.3636 5080.3499 241.5762 -113122.5152 1141.5442 0.8573 0.0000 35145.9952 -53040.5078 307.9274 -88186.5030 -52854.3162 308.5753 -12478.8525 -484.1748 458091.4779 14.9120 14.8628 SMD 361700 -8.13142 -13.4831 2.64442 0 0 -306.896 PRESSURE: 361700 -11202.9 -0.194752 70.1181 -0.194752 -11572.9 161.216 67.2817 155.847 -13142.8 GPRESSURE: 361700 527.148 -120.969 58.5409 -214.157 745.038 27.6988 105.423 21.7502 -1287.55 PRESSAVG: 361700 473.155 -120.715 129.78 -120.715 672.279 133.068 129.102 128.789 -1195.52 GPRESSAVG: 361700 484.035 -127.894 125.944 -113.193 676.649 140.426 131.059 117.972 -1201.62 ENERGY: 361700 6394.8929 12123.7143 5003.0322 242.5733 -113257.9051 1209.1099 1.0690 0.0000 35215.8655 -53067.6480 308.5395 -88283.5135 -52878.4285 309.1116 -11972.8686 -5.1211 456779.3940 -16.6968 -13.6461 SMD 361800 -7.90682 -13.5406 2.11019 0 0 -121.656 PRESSURE: 361800 -11571 -305.478 154.319 -305.478 -11656.8 389.571 157.194 382.481 -13051.6 GPRESSURE: 361800 393.83 -207.252 -33.3566 -44.3814 578.438 227.992 25.8374 321.985 -1016.08 PRESSAVG: 361800 526.843 -64.262 96.5054 -64.262 630.649 26.8578 97.667 23.0363 -1166.69 GPRESSAVG: 361800 527.373 -63.9979 92.2505 -66.9893 638.183 22.5882 91.0352 37.2947 -1166.86 ENERGY: 361800 6390.7968 12284.4385 5053.5475 260.3316 -113015.0770 997.9297 0.9318 0.0000 34910.2430 -53116.8579 305.8618 -88027.1009 -52934.5724 308.5389 -12093.1506 -14.6031 456798.8574 -3.0649 -0.4352 SMD 361900 -7.91817 -13.2688 2.2694 0 0 -177.312 PRESSURE: 361900 -11669.7 -157.591 -62.1547 -157.591 -11393.3 287.242 -56.2128 279.342 -13688.3 GPRESSURE: 361900 540.706 -12.1817 -224.492 50.8966 851.794 237.395 -95.1238 194.793 -1587.13 PRESSAVG: 361900 511.685 -123.221 34.1694 -123.221 682.433 -13.4604 41.4499 -23.3556 -1230.14 GPRESSAVG: 361900 511.449 -126.968 34.8812 -113.951 672.518 -9.09855 43.3534 -41.2929 -1219.48 ENERGY: 361900 6424.3186 12263.5607 5039.4221 248.4332 -113406.0703 1178.1868 1.5985 0.0000 35148.2001 -53102.3503 307.9467 -88250.5504 -52923.2399 308.0264 -12250.4155 -64.8782 456347.8563 -12.0073 -11.8385 SMD 362000 -7.56345 -13.3763 2.21104 0 0 -157.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 362000 -11767.9 123.645 49.093 123.645 -11445.6 190.584 61.4448 180.655 -13476.2 GPRESSURE: 362000 689.502 63.8362 16.6041 240.042 709.879 259.957 -3.52402 139.657 -1568.4 PRESSAVG: 362000 530.641 -150.548 68.3402 -150.548 756.007 65.709 77.9836 56.2866 -1277.75 GPRESSAVG: 362000 528.444 -142.402 71.5418 -163.222 755.737 58.5769 78.6414 64.199 -1283.18 TIMING: 362000 CPU: 8256.85, 0.022783/step Wall: 8256.85, 0.022783/step, 35.6807 hours remaining, 175.964844 MB of memory 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 6320.7413 12324.1791 4976.4277 247.3551 -113326.2779 1223.0138 0.8033 0.0000 35146.5226 -53087.2350 307.9320 -88233.7576 -52901.6411 308.7812 -12229.9195 -56.3411 456196.3682 2.9661 0.3341 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 -7.41927 -12.945 2.79926 0 0 -362.075 PRESSURE: 362100 -11749.6 -146.614 176.423 -146.614 -11403.3 101.003 178.026 104.334 -13412.4 GPRESSURE: 362100 576.655 -374.067 182.096 -144.048 702.559 50.6256 11.0473 93.9393 -1346.7 PRESSAVG: 362100 516.248 -167.365 64.9956 -167.365 679.762 48.2673 71.4125 44.4557 -1156.04 GPRESSAVG: 362100 516.138 -170.047 65.7267 -154.986 677.395 46.0768 70.0626 48.9285 -1155.02 ENERGY: 362100 6367.7185 12146.9821 5031.4359 239.2366 -113351.3870 1276.4486 0.9821 0.0000 35143.7073 -53144.8760 307.9073 -88288.5833 -52957.9486 308.4517 -12188.4485 -22.4939 455999.1963 13.3235 12.8387 SMD 362200 -7.51245 -13.4059 2.55491 0 0 -277.536 PRESSURE: 362200 -11608.5 -153.962 304.801 -153.962 -11018.5 -68.0998 311.688 -78.2455 -13203.5 GPRESSURE: 362200 596.456 -212.438 194.204 -115.286 829.42 62.1089 234.302 232.126 -1017.67 PRESSAVG: 362200 501.012 -111.93 -22.5909 -111.93 767.484 -24.0538 -24.4859 -22.8524 -1286.68 GPRESSAVG: 362200 498.115 -113.938 -24.7232 -124.87 772.859 -5.12116 -21.6849 -23.0957 -1290.52 ENERGY: 362200 6328.3849 12240.5799 4957.6039 250.4643 -113530.1829 1335.6836 1.4107 0.0000 35263.0190 -53153.0367 308.9526 -88416.0557 -52962.8630 307.9669 -11943.4972 136.0682 456354.5863 -6.0603 -6.5157 SMD 362300 -7.61897 -13.1658 2.9017 0 0 -398.357 PRESSURE: 362300 -11410.9 -323.466 92.6665 -323.466 -11368.5 237.939 97.3249 224.826 -13060 GPRESSURE: 362300 602.009 -217.565 47.1585 -235.713 612.31 323.74 -7.5341 208.158 -867.889 PRESSAVG: 362300 435.021 -255.701 172.827 -255.701 592.662 29.9536 177.651 21.61 -1042.97 GPRESSAVG: 362300 439.869 -248.945 176.472 -247.963 592.137 15.0857 188.227 23.1602 -1038.36 ENERGY: 362300 6283.4623 12306.0294 5010.6681 234.1225 -113291.3766 1220.0155 1.8155 0.0000 35094.3704 -53140.8929 307.4750 -88235.2633 -52947.6967 307.9436 -11946.4518 115.4765 457001.8343 -5.0965 -2.1183 SMD 362400 -7.65676 -13.2813 2.89114 0 0 -395.038 PRESSURE: 362400 -12294.6 -462.928 225.031 -462.928 -11705.3 8.51252 236.708 3.91925 -13772.8 GPRESSURE: 362400 19.3008 -352.066 -14.1404 -190.558 641.339 -97.7924 113.076 79.7724 -1496 PRESSAVG: 362400 387.511 -329.247 87.3728 -329.247 756.52 47.5057 97.3897 38.6665 -980.842 GPRESSAVG: 362400 377.686 -337.245 82.6916 -335.008 758.55 58.5003 92.7275 28.9444 -974.742 ENERGY: 362400 6374.3310 12212.6487 5054.5514 257.3372 -113523.4257 1298.1588 1.8507 0.0000 35157.4554 -53167.0925 308.0278 -88324.5479 -52980.6461 308.2457 -12590.8728 -278.4531 457141.7053 54.3962 53.8313 SMD 362500 -7.56596 -12.9596 2.44157 0 0 -239.205 PRESSURE: 362500 -11959.3 -665.898 -168.964 -665.898 -11122.1 -285.667 -161.591 -280.016 -13018.8 GPRESSURE: 362500 620.058 -156.769 -85.9214 -348.523 1032.98 -229.919 -104.494 -286.207 -780.181 PRESSAVG: 362500 475.02 -289.502 -2.22858 -289.502 698.988 -35.9121 7.95401 -34.096 -1147.17 GPRESSAVG: 362500 482.741 -283.987 6.50305 -284.404 697.887 -47.3734 -2.27997 -29.4295 -1148.03 ENERGY: 362500 6378.6069 12263.7175 5049.0915 241.0650 -113640.2827 1482.4106 1.2108 0.0000 35108.7427 -53115.4377 307.6010 -88224.1804 -52937.4184 308.8727 -12033.3957 290.9535 455731.2221 8.9454 10.8643 SMD 362600 -7.17836 -12.9101 2.38685 0 0 -220.542 PRESSURE: 362600 -11606.6 -261.618 75.6418 -261.618 -10854.4 0.551957 83.113 -1.04843 -12719.4 GPRESSURE: 362600 984.65 -204.285 89.0843 -209.085 1394.32 185.461 -34.1548 248.355 -439.734 PRESSAVG: 362600 420.517 -215.272 31.6158 -215.272 752.111 35.8707 37.7556 38.5117 -1210.6 GPRESSAVG: 362600 429.341 -215.347 33.5273 -216.418 755.598 40.7908 33.125 37.7846 -1216.86 ENERGY: 362600 6215.9634 12045.4186 5012.9329 254.9268 -113514.2364 1538.2772 0.5128 0.0000 35362.5148 -53083.6898 309.8244 -88446.2046 -52900.9819 308.8693 -11726.8165 646.4109 454858.7142 -12.6565 -10.6420 SMD 362700 -7.52007 -12.6096 2.17302 0 0 -146.607 PRESSURE: 362700 -12659.5 -452.409 207.212 -452.409 -11531.1 -128.471 208.492 -129.993 -14064.7 GPRESSURE: 362700 -53.9688 -383.459 189.7 -557.87 466.458 -95.4233 -41.3077 -142.139 -1804.01 PRESSAVG: 362700 496.907 -314.687 83.1141 -314.687 776.893 13.5966 88.7814 11.0745 -1219.38 GPRESSAVG: 362700 488.117 -323.254 73.2118 -326.517 768.072 10.8756 103.417 16.4656 -1220.01 ENERGY: 362700 6316.6214 12286.8339 5033.6859 251.4238 -113227.9378 1105.6885 0.8626 0.0000 35051.8596 -53180.9622 307.1026 -88232.8217 -52999.6610 307.6932 -12751.7670 -463.8397 456491.0070 18.1403 12.0611 SMD 362800 -7.83608 -12.3819 2.22016 0 0 -163.332 PRESSURE: 362800 -12061.7 -172.867 226.496 -172.867 -11402 -82.1432 228.396 -78.0528 -13202.6 GPRESSURE: 362800 232.802 -204.939 217.678 -114.297 884.012 -93.9138 201.002 -105.212 -957.57 PRESSAVG: 362800 444.119 -258.571 95.454 -258.571 869.038 -90.8369 96.794 -87.7866 -1294.27 GPRESSAVG: 362800 440.15 -260.38 92.5371 -263.589 866.513 -95.3148 84.1474 -80.4882 -1289.92 ENERGY: 362800 6279.2833 12302.9184 5005.3292 251.2741 -113193.3171 1099.2256 1.0726 0.0000 35109.5364 -53144.6775 307.6079 -88254.2139 -52958.4257 308.5916 -12222.0972 53.0813 455169.2348 6.2948 5.5803 SMD 362900 -7.59539 -12.8776 2.48083 0 0 -254.235 PRESSURE: 362900 -11856.3 -21.5562 23.2277 -21.5562 -10923.4 334.121 33.2003 332.625 -13137.7 GPRESSURE: 362900 443.846 -86.9813 2.77452 -140.423 1150.99 238.891 -0.0941878 111.756 -1271.67 PRESSAVG: 362900 401.058 -210.242 72.6122 -210.242 826.877 29.6405 78.9812 29.4974 -1210.14 GPRESSAVG: 362900 401.49 -193.887 77.7385 -200.448 827.539 34.5332 92.3747 8.08174 -1218.07 ENERGY: 362900 6301.6339 12284.9888 5048.7135 270.0184 -113542.1797 1204.7942 1.1934 0.0000 35175.5144 -53255.3233 308.1860 -88430.8377 -53070.8027 308.8984 -11972.4562 107.7216 456099.4359 5.9322 3.6531 SMD 363000 -7.38176 -12.8032 2.41187 0 0 -230.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 363000 -11997 83.8752 355.434 83.8752 -11372.9 376.04 363.248 367.91 -13585.8 GPRESSURE: 363000 572.15 -69.3655 314.436 -282.9 592.356 136.631 283.25 221.639 -1289.28 PRESSAVG: 363000 576.882 -189.87 40.6597 -189.87 650.824 31.584 47.6968 26.0194 -1323.58 GPRESSAVG: 363000 581.223 -194.224 47.4087 -191.43 659.276 27.7891 32.1036 42.3573 -1323.93 TIMING: 363000 CPU: 8279.67, 0.0228146/step Wall: 8279.67, 0.0228146/step, 35.7239 hours remaining, 175.964844 MB of memory 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 6335.6228 12119.6846 5033.5157 253.0613 -113399.4888 1226.9654 1.5076 0.0000 35162.5911 -53266.5403 308.0728 -88429.1314 -53081.2866 308.4302 -12318.5627 -41.5927 455492.9643 -31.9572 -27.8094 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 -7.68192 -12.6359 2.23753 0 0 -170.407 PRESSURE: 363100 -12237.3 220.864 275.54 220.864 -11328.4 267.571 285.625 260.719 -13539.9 GPRESSURE: 363100 233.291 66.3931 165.205 -24.4279 738.458 188.809 291.431 58.3838 -1186.08 PRESSAVG: 363100 552.337 -159.37 67.9529 -159.37 727.733 -18.8911 78.0016 -27.0517 -1222.36 GPRESSAVG: 363100 553.401 -166.721 58.28 -155.079 723.452 -9.00421 86.4324 -30.4148 -1215.03 ENERGY: 363100 6305.0712 12276.2539 5018.9092 236.6030 -113365.6846 1061.8014 2.1444 0.0000 35199.6039 -53265.2976 308.3970 -88464.9015 -53087.7012 308.4105 -12368.5304 -71.4433 455516.3523 19.2355 20.6078 SMD 363200 -7.31635 -12.9333 1.89895 0 0 -53.1354 PRESSURE: 363200 -11801.1 -441.317 277.231 -441.317 -11625 80.491 289.772 70.4489 -13054.3 GPRESSURE: 363200 457.952 -55.1002 339.321 -276.7 700.029 144.754 129.319 -68.1888 -1075.26 PRESSAVG: 363200 512.519 -115.427 169.576 -115.427 755.969 -0.456075 180.643 -6.13125 -1289.15 GPRESSAVG: 363200 507.25 -118.204 166.725 -119.025 764.039 1.04913 172.104 -6.84588 -1290.47 ENERGY: 363200 6394.7516 12212.4576 5080.5011 245.6176 -113546.4796 1238.1902 1.9540 0.0000 35145.4545 -53227.5530 307.9226 -88373.0075 -53045.7415 309.0421 -12160.1253 27.5749 455871.1634 -6.8860 -6.3937 SMD 363300 -7.28209 -12.8916 1.91529 0 0 -59.1567 PRESSURE: 363300 -11547.8 -464.753 -10.0364 -464.753 -11231.3 -187.222 -1.27069 -190.555 -13193.6 GPRESSURE: 363300 634.748 -312.175 -6.6204 -299.087 910.511 -33.9802 -110.451 -155.985 -1057.05 PRESSAVG: 363300 533.85 -224.179 6.85054 -224.179 657.015 -29.6686 20.6007 -37.1913 -1288.15 GPRESSAVG: 363300 530.803 -214.294 14.4835 -217.461 651.255 -29.1696 26.6658 -38.4986 -1292.84 ENERGY: 363300 6318.4735 12247.9959 5059.7120 245.4367 -113296.6166 1241.3683 1.6679 0.0000 35022.2075 -53159.7548 306.8428 -88181.9623 -52974.8007 308.5700 -11990.8993 162.7372 456587.8216 -32.4291 -36.9277 SMD 363400 -7.35563 -13.0188 2.04283 0 0 -103.812 PRESSURE: 363400 -11977.7 -257.689 276.956 -257.689 -11317.5 -284.83 288.272 -274.132 -13789.8 GPRESSURE: 363400 341.324 -17.4054 274.375 -62.0815 694.626 -119.407 93.4035 -10.9781 -1474.28 PRESSAVG: 363400 504.022 -190.205 27.2248 -190.205 719.026 -131.08 35.0247 -127.76 -1263.82 GPRESSAVG: 363400 512.497 -191.033 27.1725 -188.024 717.585 -137.1 43.6699 -118.445 -1263 ENERGY: 363400 6304.8390 12223.7381 5039.6320 247.8878 -113381.5227 1224.0889 1.3747 0.0000 35202.6625 -53137.2997 308.4238 -88339.9622 -52944.2900 308.9826 -12361.6913 -146.1089 456467.7581 -13.5917 -10.9714 SMD 363500 -7.28403 -12.9534 2.28976 0 0 -189.941 PRESSURE: 363500 -11662 -154.795 28.6419 -154.795 -11246.2 -457.138 35.5582 -449.389 -13473.8 GPRESSURE: 363500 640.099 -158.341 189.443 -194.289 758.07 -213.956 190.895 -317.111 -1176.81 PRESSAVG: 363500 547.818 -126.494 94.8028 -126.494 715.452 1.95175 104.359 12.2911 -1329.82 GPRESSAVG: 363500 547.623 -127.113 93.4387 -134.247 713.67 4.81193 100.799 4.13745 -1330.48 ENERGY: 363500 6301.0786 12032.5552 5036.5485 243.1333 -113358.6856 1257.7359 1.2584 0.0000 35264.4475 -53221.9283 308.9652 -88486.3758 -53035.0998 309.0292 -12127.3416 73.7864 455621.0717 -22.1845 -23.0611 SMD 363600 -7.47563 -13.1044 2.155 0 0 -143.474 PRESSURE: 363600 -12106.4 -305.595 -36.2847 -305.595 -11647.7 -126.144 -41.7789 -120.854 -13492.6 GPRESSURE: 363600 451.057 -164.418 145.674 -109.892 625.762 26.8397 9.50054 145.198 -1032.92 PRESSAVG: 363600 578.553 -123.183 105.54 -123.183 666.656 -60.4382 108.975 -56.6376 -1173.76 GPRESSAVG: 363600 574.175 -131.399 110.662 -125.602 672.148 -67.5931 103.679 -54.0084 -1171.39 ENERGY: 363600 6241.4132 12182.5953 5062.0395 252.8181 -113606.4262 1456.0368 2.2815 0.0000 35235.4739 -53173.7679 308.7113 -88409.2418 -52983.9036 308.9528 -12415.5600 14.6334 455129.8796 23.8152 24.9784 SMD 363700 -7.48807 -12.9634 1.97003 0 0 -79.5641 PRESSURE: 363700 -11398.2 -552.122 -48.2525 -552.122 -11680.5 77.1359 -49.5142 76.7851 -12866.4 GPRESSURE: 363700 815.391 -218.171 -90.2209 -276.939 749.288 1.94177 108.988 185.649 -763.058 PRESSAVG: 363700 648.657 -140.063 149.477 -140.063 579.425 90.8433 146.824 94.9159 -1179.53 GPRESSAVG: 363700 650.787 -132.709 148.917 -127.311 585.482 94.5762 136.801 95.1053 -1182.23 ENERGY: 363700 6302.4664 12242.0610 5064.0306 242.4856 -113452.9802 1282.0492 2.2670 0.0000 35077.5648 -53240.0557 307.3278 -88317.6205 -53053.5618 308.6375 -11981.7295 267.2073 454424.4749 16.1852 18.0135 SMD 363800 -7.39366 -12.9615 1.70569 -0 0 11.9179 PRESSURE: 363800 -11988.2 -279.336 120.708 -279.336 -11636.4 94.3877 124.499 93.5524 -13435.6 GPRESSURE: 363800 240.095 -236.627 144.325 -4.74264 692.072 119.678 254.253 91.9091 -1538.72 PRESSAVG: 363800 606.479 -79.0804 132.875 -79.0804 572.623 116.352 140.682 110.973 -1155.81 GPRESSAVG: 363800 601.362 -75.0133 125.689 -88.5341 565.639 114.389 149.383 108.48 -1160.61 ENERGY: 363800 6392.9347 12093.4516 5053.9531 229.0121 -113226.7328 1022.2050 1.2176 0.0000 35209.8210 -53224.1376 308.4866 -88433.9586 -53044.0587 308.1888 -12353.4045 -202.1856 456384.6738 7.7638 2.1297 SMD 363900 -7.55314 -13.4219 2.14005 0 0 -139.322 PRESSURE: 363900 -11783.8 257.609 100.17 257.609 -11847.2 254.432 111.375 249.901 -12867.1 GPRESSURE: 363900 555.762 113.011 167.042 62.9915 479.921 95.7937 331.301 -9.53731 -1120.34 PRESSAVG: 363900 477.367 -87.6442 124.881 -87.6442 591.088 40.9295 126.945 41.8985 -1037.48 GPRESSAVG: 363900 484.954 -94.5417 126.167 -86.561 592.855 41.7396 139.637 38.6604 -1035.2 ENERGY: 363900 6341.2082 12267.2605 5066.5348 237.7397 -112956.0150 914.2251 1.2699 0.0000 34978.4450 -53149.3319 306.4594 -88127.7769 -52963.4317 308.2223 -12166.0651 -28.2190 457073.7666 10.3242 14.2043 SMD 364000 -7.37036 -12.9178 1.83106 0 0 -32.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 364000 -11779.4 268.574 257.868 268.574 -11765.5 -12.8733 259.674 -16.071 -13104.4 GPRESSURE: 364000 623.609 -33.2294 293.146 68.4689 455.277 -27.4777 139.705 49.1386 -1071.05 PRESSAVG: 364000 558.204 -31.7055 136.508 -31.7055 502.075 -44.7246 144.195 -50.0627 -1099.16 GPRESSAVG: 364000 553.014 -38.3368 136.981 -29.0029 501.058 -39.1464 127.464 -42.3796 -1096.76 TIMING: 364000 CPU: 8302.54, 0.0228679/step Wall: 8302.54, 0.0228679/step, 35.8009 hours remaining, 175.964844 MB of memory 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 6371.5737 12165.6523 5023.8448 244.9529 -113335.9746 1271.1751 2.3065 0.0000 35102.5880 -53153.8814 307.5470 -88256.4694 -52974.7031 308.6307 -12216.4392 2.6109 455617.2628 -12.9601 -14.2293 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 -7.59779 -13.386 2.13314 0 0 -137.616 PRESSURE: 364100 -12207.7 119.644 88.6077 119.644 -11709.2 -208.587 93.5683 -208.81 -13259.3 GPRESSURE: 364100 308.306 -142.694 123.984 13.1519 400.396 -83.7625 181.11 -226.203 -1220.79 PRESSAVG: 364100 571.793 -20.1737 9.21743 -20.1737 599.061 42.4462 13.6278 41.7607 -1141.16 GPRESSAVG: 364100 573.021 -16.6524 8.12506 -14.831 586.07 39.327 11.6049 43.5801 -1145.83 ENERGY: 364100 6373.2896 12198.8659 5053.0120 226.3505 -113064.7234 1139.5565 2.1437 0.0000 34901.1628 -53170.3425 305.7823 -88071.5053 -52993.0951 308.3587 -12392.0739 -170.6947 456317.7309 9.8993 4.4205 SMD 364200 -7.90883 -13.1092 2.18533 0 0 -156.093 PRESSURE: 364200 -11227.9 -83.6018 -10.3652 -83.6018 -11328.3 -199.179 -12.0612 -194.959 -12965.4 GPRESSURE: 364200 982.008 -215.693 -6.71772 -249.405 970.046 -214.409 150.27 -83.8936 -788.864 PRESSAVG: 364200 649.253 -75.6747 123.836 -75.6747 521.694 -58.814 124.318 -56.5484 -1225.69 GPRESSAVG: 364200 653.633 -64.0622 116.544 -83.8963 533.443 -56.249 141.132 -66.4392 -1221.13 ENERGY: 364200 6398.4791 12252.5541 5035.5982 252.9813 -113474.6291 1302.9858 1.2696 0.0000 35030.7533 -53200.0077 306.9177 -88230.7610 -53017.9356 308.9314 -11840.5574 387.7302 455686.7535 -18.2462 -11.3506 LDB: ============= START OF LOAD BALANCING ============== 8315.74 LDB: ============== END OF LOAD BALANCING =============== 8315.74 SMD 364300 -7.613 -13.609 2.14828 0 0 -143.573 PRESSURE: 364300 -11763.7 184.176 92.4188 184.176 -12072.8 -255.079 117.536 -253.877 -12934.5 GPRESSURE: 364300 548.775 -26.7748 115.672 -157.913 383.524 -211.321 166.832 -55.7605 -1011.75 PRESSAVG: 364300 607.634 -89.0916 87.7809 -89.0916 597.577 -30.8937 97.8116 -23.2948 -1206.46 GPRESSAVG: 364300 600.359 -97.2141 89.4306 -94.2956 596.246 -36.283 89.2971 -24.9107 -1205.97 ENERGY: 364300 6300.4009 12126.9960 5042.0068 275.9499 -113261.9716 1116.1448 2.6699 0.0000 35153.0607 -53244.7426 307.9893 -88397.8033 -53064.4865 308.6455 -12256.9855 -26.4845 455595.8029 -0.4151 -3.1208 LDB: ============= START OF LOAD BALANCING ============== 8318.02 LDB: TIME 8318.02 LOAD: AVG 1.56638 MAX 1.61821 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28779 LDB: TIME 8318.02 LOAD: AVG 1.56638 MAX 1.61821 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28779 LDB: ============== END OF LOAD BALANCING =============== 8318.02 SMD 364400 -7.62513 -13.0318 1.86586 0 0 -45.8064 PRESSURE: 364400 -11201 -223.618 67.2706 -223.618 -12175.3 -349.493 82.0191 -341.861 -13158.2 GPRESSURE: 364400 897.229 -174.134 -92.4918 -79.0351 210.559 -131.857 27.4548 -280.424 -1096.61 PRESSAVG: 364400 583.966 -77.8277 74.8011 -77.8277 604.759 -36.4435 90.5914 -27.6352 -1161.31 GPRESSAVG: 364400 581.659 -73.3875 78.2321 -63.9835 601.944 -41.0493 88.4278 -17.2577 -1160.88 ENERGY: 364400 6208.4694 12162.3772 5067.6062 251.0328 -113064.5913 971.0330 2.5352 0.0000 35149.0806 -53252.4569 307.9544 -88401.5375 -53063.7332 308.3377 -12178.1496 3.7251 455537.6549 9.1386 7.5748 SMD 364500 -7.46424 -13.1568 1.61172 -0 0 42.1328 PRESSURE: 364500 -11649.2 295.929 271.565 295.929 -12128.3 -33.7272 282.616 -28.369 -13521.1 GPRESSURE: 364500 302.224 151.921 84.0369 232.22 160.34 68.6613 209.162 55.6353 -1350.28 PRESSAVG: 364500 541.23 -116.015 110.432 -116.015 536.687 -34.3013 123.806 -27.5205 -1120.92 GPRESSAVG: 364500 537.599 -122.5 110.74 -125.355 544.445 -33.104 127.766 -38.3578 -1117.13 ENERGY: 364500 6467.9262 12127.6266 5005.6935 235.9345 -113115.9626 950.3176 2.4800 0.0000 35034.7616 -53291.2226 306.9528 -88325.9842 -53114.5006 308.6670 -12432.8859 -295.9064 455050.8159 -14.3351 -11.6947 SMD 364600 -7.27371 -13.0597 1.52498 -0 0 71.9189 PRESSURE: 364600 -11312.3 22.4546 509.663 22.4546 -11686.7 264.151 517.78 278.465 -13429.8 GPRESSURE: 364600 685.01 -3.37537 259.062 -108.586 526.675 192.827 480.177 22.5581 -1222.56 PRESSAVG: 364600 629.385 -51.6471 122.995 -51.6471 544.048 -2.70524 129.947 5.0888 -1160.45 GPRESSAVG: 364600 644.699 -56.6529 129.766 -48.2514 544.296 1.93393 117.392 7.95554 -1169.38 ENERGY: 364600 6236.9126 12185.6814 5072.4747 262.6445 -113205.5612 949.4457 1.9176 0.0000 35312.1667 -53184.3180 309.3832 -88496.4847 -52993.6209 308.5062 -12142.9434 -3.6238 454930.7869 4.3258 6.5370 SMD 364700 -7.6553 -13.5544 1.54097 -0 0 66.0162 PRESSURE: 364700 -11551.6 -123.718 439.932 -123.718 -12309.6 152.886 455.131 160.552 -13470.9 GPRESSURE: 364700 467.131 -35.6572 131.192 -108.832 257.809 153.635 73.4739 102.424 -1338.88 PRESSAVG: 364700 644.79 -125.429 9.23437 -125.429 539.001 1.92863 19.697 15.4521 -1181.64 GPRESSAVG: 364700 645.95 -115.328 0.0906574 -125.936 525.882 -5.30966 32.1524 17.7123 -1178.41 ENERGY: 364700 6362.5548 12105.1137 5021.7224 244.8634 -113321.6357 1148.0225 1.6724 0.0000 35266.4505 -53171.2361 308.9827 -88437.6866 -52986.7636 308.6707 -12444.0459 -204.6452 455241.6810 0.7160 -2.1911 SMD 364800 -7.46586 -13.1857 1.7233 -0 0 2.32862 PRESSURE: 364800 -10786.3 -183.579 194.523 -183.579 -12338 -122.891 205.888 -114.719 -12709.6 GPRESSURE: 364800 1237.23 -215.176 32.8382 -247.384 378.663 -134.54 -9.64153 -182.087 -758.36 PRESSAVG: 364800 702.236 -231.722 106.884 -231.722 356.103 -172.575 118.58 -164.272 -1148.57 GPRESSAVG: 364800 703.056 -232.186 111.204 -230.855 367.079 -164.761 121.433 -162.454 -1149.17 ENERGY: 364800 6261.9485 12174.8789 4968.1126 242.4885 -113340.2280 1179.0057 2.1014 0.0000 35265.9884 -53245.7038 308.9787 -88511.6922 -53059.1814 309.4181 -11944.6374 285.8435 454372.1547 -30.0788 -26.3447 SMD 364900 -7.84042 -13.259 1.95506 0 0 -78.5324 PRESSURE: 364900 -11131.5 -48.3912 267.798 -48.3912 -11889.7 163.718 270.277 175.943 -13228.1 GPRESSURE: 364900 850.145 -151.111 93.0331 -66.6429 453.489 309.362 69.9164 24.9022 -1038.83 PRESSAVG: 364900 656.992 -148.62 105.044 -148.62 391.695 12.4144 118.014 18.1781 -1044.38 GPRESSAVG: 364900 653.076 -158.622 110.575 -146.458 389.372 12.4274 120.019 11.5913 -1043.26 ENERGY: 364900 6354.3440 12183.6122 4951.0043 246.2664 -113086.4508 912.0526 1.2380 0.0000 35138.0793 -53299.8539 307.8580 -88437.9332 -53116.8915 309.0804 -12083.0957 88.2668 455133.7370 1.4362 -0.2717 SMD 365000 -7.47325 -13.4011 1.67553 -0 0 18.2267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 365000 -12226.5 -584.85 476.011 -584.85 -12263.8 146.3 493.767 141.262 -13386.3 GPRESSURE: 365000 322.852 -351.46 218.652 -422.755 404.543 7.10424 249.638 211.744 -1213.87 PRESSAVG: 365000 649.379 -146.91 79.9168 -146.91 440.898 -37.9875 86.3703 -29.6088 -1085.09 GPRESSAVG: 365000 643.317 -145.374 76.3025 -146.737 440.319 -32.5729 87.7699 -21.9015 -1079.46 TIMING: 365000 CPU: 8325.25, 0.0227115/step Wall: 8325.25, 0.0227115/step, 35.5498 hours remaining, 175.964844 MB of memory 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 6356.9689 12148.3452 5006.6139 235.4101 -112984.9329 953.1774 1.7735 0.0000 35000.8569 -53281.7869 306.6557 -88282.6438 -53102.5009 308.8633 -12625.5504 -162.1586 456064.5763 1.7288 1.3910 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 -7.65264 -12.7794 1.81206 0 0 -29.5497 PRESSURE: 365100 -11750 -517.972 -133.39 -517.972 -12184.1 1.63023 -123.912 5.7146 -13089 GPRESSURE: 365100 340.444 -153.096 -51.5985 -293.068 541.319 -42.0364 -184.871 127.627 -1100.26 PRESSAVG: 365100 643.689 -202.665 136.154 -202.665 429.707 17.0103 147.911 16.9892 -1052.11 GPRESSAVG: 365100 651.826 -202.518 138.54 -193.962 423.052 20.4735 136.793 7.64574 -1063.01 ENERGY: 365100 6325.1700 12125.6179 5030.8644 231.4833 -113331.6566 1139.3896 1.1852 0.0000 35225.7788 -53252.1674 308.6264 -88477.9462 -53065.0334 307.4511 -12341.0317 -72.8328 454982.1327 7.0956 3.9555 SMD 365200 -7.98016 -13.1445 2.13754 0 0 -142.967 PRESSURE: 365200 -11295.8 -244.368 -267.16 -244.368 -12245.3 24.8339 -264.386 25.0853 -13736.3 GPRESSURE: 365200 435.16 -141.211 -69.1044 -185.298 137.724 113.362 -151.515 64.5473 -1700.54 PRESSAVG: 365200 649.497 -238.865 81.4334 -238.865 513.191 -5.79946 89.1525 -4.31749 -1077.77 GPRESSAVG: 365200 632.674 -237.014 75.6922 -242.485 524.442 -11.7846 86.0311 7.01202 -1077.31 ENERGY: 365200 6343.3523 12201.7154 5060.4664 264.0807 -113260.4841 1006.2775 2.0062 0.0000 35061.0286 -53321.5571 307.1829 -88382.5857 -53129.3668 308.6133 -12425.7727 -375.8864 455245.0440 28.3046 26.6031 SMD 365300 -7.50477 -13.2141 2.37521 0 0 -225.881 PRESSURE: 365300 -11368.6 -283.245 366.526 -283.245 -11807.1 173.165 378.868 168.702 -12847.7 GPRESSURE: 365300 1006.63 -274.813 273.151 -150.868 675.609 32.5357 344.136 266.683 -781.425 PRESSAVG: 365300 692.839 -132.838 74.7269 -132.838 432.967 112.309 80.455 110.618 -1236.82 GPRESSAVG: 365300 703.485 -131.207 65.4262 -148.804 434.158 102.671 95.0232 105.668 -1231.53 ENERGY: 365300 6232.5573 12143.1578 5101.3303 245.9341 -113191.9882 1063.3954 2.7015 0.0000 34962.0658 -53440.8460 306.3159 -88402.9118 -53259.8890 308.2010 -12007.7917 300.2717 454812.2761 -37.0051 -31.2971 SMD 365400 -7.29417 -12.7563 2.00781 0 0 -98.5943 PRESSURE: 365400 -11962.7 -453.604 417.834 -453.604 -11588.6 117.867 420.924 100.467 -13380.9 GPRESSURE: 365400 363.559 -415.622 337.96 -396.043 582.016 133.289 253.962 196.519 -1211.86 PRESSAVG: 365400 536.425 -200.992 151.544 -200.992 515.612 3.44549 159.903 -7.16669 -1130.57 GPRESSAVG: 365400 541.02 -198.613 152.006 -204.163 509.012 10.621 153.641 -14.3452 -1130.04 ENERGY: 365400 6346.9985 12209.4603 5098.9497 252.7135 -113450.5986 1143.6805 2.5437 0.0000 35003.1180 -53393.1343 306.6755 -88396.2522 -53215.8071 307.7035 -12310.7355 -88.7622 455721.8818 -26.1760 -26.6685 SMD 365500 -7.60211 -13.2046 2.31955 0 0 -207.238 PRESSURE: 365500 -11485.4 197.127 -136.653 197.127 -11799 63.5647 -134.999 51.484 -13183.9 GPRESSURE: 365500 597.058 164.671 -154.151 162.601 419.951 54.203 -240.395 67.0805 -1224.07 PRESSAVG: 365500 534.896 -129.566 108.823 -129.566 719.122 61.6083 111.081 45.0043 -1151.25 GPRESSAVG: 365500 528.472 -125.013 113.499 -129.717 713.898 69.1976 114.032 51.3123 -1146.56 ENERGY: 365500 6285.4567 12141.3822 5033.0334 263.9638 -113132.6597 1040.9183 1.5582 0.0000 35127.8629 -53238.4841 307.7685 -88366.3470 -53052.3413 308.0817 -12156.1038 -69.0199 456042.0980 34.2556 31.9354 SMD 365600 -7.77685 -13.0059 2.48326 0 0 -264.457 PRESSURE: 365600 -11365.2 -73.751 -129.433 -73.751 -11621 -154.213 -117.057 -158.098 -13450.3 GPRESSURE: 365600 729.253 -204.293 -123.634 -251.394 701.172 -330.915 24.4051 -79.0185 -1109.16 PRESSAVG: 365600 550.439 -218.747 40.9607 -218.747 583.416 -27.75 51.2956 -39.3425 -1109.24 GPRESSAVG: 365600 547.157 -225.178 50.6449 -219.008 596.094 -39.6426 49.2278 -33.8709 -1109.72 ENERGY: 365600 6337.0277 12166.6094 5047.4612 244.4312 -113125.3839 1133.7035 1.2559 0.0000 35124.2146 -53070.6804 307.7365 -88194.8950 -52886.3852 307.8439 -12145.4704 107.0874 455923.2378 8.2057 11.1760 SMD 365700 -7.37082 -13.0035 2.2816 0 0 -194.749 PRESSURE: 365700 -11997.5 156.227 211.537 156.227 -11624 197.321 222.767 189.56 -13363.8 GPRESSURE: 365700 548.925 -177.155 131.383 -107.593 867.681 160.672 189.564 272.312 -967.868 PRESSAVG: 365700 572.499 -219.474 -37.4459 -219.474 597.846 24.3588 -27.5503 25.5766 -1172.88 GPRESSAVG: 365700 576.515 -216.579 -40.9439 -202.698 594.382 26.4921 -23.2653 30.6049 -1179.67 ENERGY: 365700 6342.1170 12128.5624 5033.5700 270.2345 -113236.2873 1134.3578 1.3060 0.0000 35231.4610 -53094.6785 308.6761 -88326.1395 -52913.9502 308.4911 -12328.3985 149.5790 455852.3547 -0.8446 -2.9249 SMD 365800 -7.58653 -12.7824 1.75247 0 0 -11.2788 PRESSURE: 365800 -12351.5 31.1059 126.467 31.1059 -12560.4 260.701 127.077 262.572 -13759.3 GPRESSURE: 365800 17.5453 -114.831 73.1736 -107.275 3.87718 30.059 142.355 18.0981 -1516.26 PRESSAVG: 365800 522.895 -61.413 30.7918 -61.413 656.881 108.887 34.1207 106.914 -1094.63 GPRESSAVG: 365800 519.433 -62.5124 27.5795 -63.1703 652.914 120.866 7.92256 98.453 -1097.4 ENERGY: 365800 6376.5499 12148.3658 5117.5470 242.3794 -113076.8103 983.2354 1.0790 0.0000 35108.7935 -53098.8604 307.6014 -88207.6539 -52912.3075 308.9405 -12890.4110 -498.2799 456685.3454 28.3804 24.9835 SMD 365900 -7.69583 -12.6966 2.19444 0 0 -165.165 PRESSURE: 365900 -11656.5 66.7744 -78.0425 66.7744 -11242.1 119.472 -79.1183 129.066 -13468.6 GPRESSURE: 365900 505.664 190.466 -191.469 -25.4881 710.274 21.0813 -207.623 218.885 -1448.53 PRESSAVG: 365900 593.829 28.9656 35.3636 28.9656 626.21 59.3879 38.7216 62.6525 -1241.96 GPRESSAVG: 365900 596.579 21.9674 36.6754 23.7522 624.371 50.1312 55.7483 59.8157 -1243.01 ENERGY: 365900 6294.1441 12194.9622 5064.4854 263.5230 -112931.6387 897.7792 1.1132 0.0000 35213.6710 -53001.9606 308.5203 -88215.6316 -52816.8164 309.0405 -12122.4107 -77.5294 456756.1016 -7.3084 -7.3515 SMD 366000 -7.40704 -12.7477 2.15451 0 0 -151.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 366000 -11356.2 18.7672 -22.5314 18.7672 -11665.2 -67.1275 -24.7345 -65.3939 -12971.5 GPRESSURE: 366000 615.014 -166.949 -121.775 -146.178 629.951 -109.961 8.68313 -64.5853 -1022.86 PRESSAVG: 366000 597.007 5.56893 64.2934 5.56893 696.27 123.441 60.9034 131.917 -1259.42 GPRESSAVG: 366000 595.587 9.37261 75.1107 9.23135 708.254 119.109 48.377 133.149 -1259.08 TIMING: 366000 CPU: 8347.99, 0.0227394/step Wall: 8347.99, 0.0227394/step, 35.5872 hours remaining, 175.964844 MB of memory 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 6309.3338 12162.8048 5063.8171 241.6842 -113406.2090 1285.5898 0.8814 0.0000 35312.9852 -53029.1126 309.3904 -88342.0978 -52845.9518 308.8930 -11997.6403 74.0354 456013.1167 11.2858 14.9200 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 -7.38503 -12.9367 2.27845 0 0 -195.044 PRESSURE: 366100 -11543.5 444.984 51.7252 444.984 -11800 221.657 56.8445 225.732 -13260.9 GPRESSURE: 366100 567.642 128.416 88.9842 109.231 495.048 199.165 2.52805 277.96 -1183.4 PRESSAVG: 366100 573.789 -46.002 11.327 -46.002 564.35 128.074 10.8033 129.286 -1154.86 GPRESSAVG: 366100 573.518 -45.3422 4.44117 -61.5506 560.858 140.309 30.1764 137.104 -1147.52 ENERGY: 366100 6402.2953 11997.9563 5017.2988 263.2517 -113018.4111 1168.6693 1.0840 0.0000 35137.5781 -53030.2776 307.8536 -88167.8557 -52847.8255 308.3508 -12201.4451 -40.2352 457539.4849 -5.5748 -4.3806 SMD 366200 -7.74375 -12.8875 2.45018 0 0 -255.051 PRESSURE: 366200 -11248.4 359.946 171.538 359.946 -11798.4 339.015 173.228 344.376 -12818.5 GPRESSURE: 366200 866.125 62.0555 177.792 94.0319 573.337 413.529 141.078 285.103 -1014.7 PRESSAVG: 366200 583.858 -60.3781 83.1407 -60.3781 563.755 115.209 83.8953 122.024 -1147.6 GPRESSAVG: 366200 592.834 -66.3335 79.1576 -42.1388 563.15 105.148 78.1803 112.75 -1152.31 ENERGY: 366200 6350.4568 12076.0481 5078.6954 243.4043 -113034.8833 1094.1627 0.8551 0.0000 35226.4547 -52964.8063 308.6323 -88191.2610 -52782.9852 308.9303 -11955.0873 141.5862 457384.8462 0.0032 1.2247 SMD 366300 -7.71786 -12.8045 2.03472 0 0 -111.071 PRESSURE: 366300 -12438.9 88.6072 234.06 88.6072 -12357.5 116.765 227.675 114.772 -13254.9 GPRESSURE: 366300 58.0365 56.2894 221.552 -16.4012 166.597 144.842 307.479 151.292 -1170.2 PRESSAVG: 366300 536.112 -96.2265 96.8963 -96.2265 572.954 130.972 93.8006 135.533 -1129.47 GPRESSAVG: 366300 526.882 -80.3136 94.6322 -107.417 575.538 126.433 98.9852 143.956 -1136.87 ENERGY: 366300 6339.4117 12067.6775 5080.2876 225.6657 -112862.4058 957.1379 1.9084 0.0000 35246.9308 -52943.3862 308.8117 -88190.3171 -52755.0270 309.6599 -12683.7421 -315.1898 456348.3208 -6.7997 -11.4820 SMD 366400 -7.73592 -13.2553 1.99806 0 0 -98.6822 PRESSURE: 366400 -11730.1 -44.092 -13.4035 -44.092 -11567.4 173.637 -21.6894 179.006 -13552.8 GPRESSURE: 366400 628.655 -34.5233 -1.5786 -84.3287 612.476 54.658 -75.3056 168.5 -1034.78 PRESSAVG: 366400 646.938 -1.32713 36.959 -1.32713 564.164 61.3106 28.2789 61.3653 -1239.62 GPRESSAVG: 366400 647.503 -15.5305 41.0762 3.10122 564.266 62.1368 20.2634 47.073 -1235.97 ENERGY: 366400 6401.3956 12269.0972 5010.3004 255.0041 -113120.7600 983.3496 2.1685 0.0000 35250.4109 -52949.0338 308.8422 -88199.4446 -52767.4096 309.2525 -12283.4092 68.7829 454807.5415 -9.5054 -8.0661 SMD 366500 -7.44998 -13.0622 1.98303 0 0 -93.8063 PRESSURE: 366500 -11832.2 -50.8057 161.227 -50.8057 -11205.9 356.696 165.704 356.631 -13781.5 GPRESSURE: 366500 548.705 -139.347 175.356 43.3622 667.547 12.9406 185.36 283.049 -1328.63 PRESSAVG: 366500 584.638 -59.0626 -19.1619 -59.0626 679.393 71.9432 -22.465 71.2447 -1248.16 GPRESSAVG: 366500 587.309 -50.0481 -17.2222 -53.6753 662.202 75.7668 -24.4483 76.4553 -1243.06 ENERGY: 366500 6396.8046 12158.6465 5092.8392 265.0601 -113300.5464 1186.5220 1.4615 0.0000 35125.8786 -53073.3339 307.7511 -88199.2125 -52892.8112 309.1794 -12273.2175 -37.4594 455544.4469 5.2908 2.1493 SMD 366600 -7.91689 -13.2171 1.82273 0 0 -38.4674 PRESSURE: 366600 -11511.8 124.476 -241.303 124.476 -11338.5 -254.749 -247.509 -262.662 -13041.8 GPRESSURE: 366600 953.333 -271.326 -156.035 50.4201 1000 -100.665 -155.434 -78.9922 -748.247 PRESSAVG: 366600 555.547 7.21719 -120.094 7.21719 652.639 99.4582 -121.461 100.5 -1203.89 GPRESSAVG: 366600 556.273 5.83952 -122.304 9.429 666.39 96.3531 -113.186 107.673 -1209.22 ENERGY: 366600 6277.5637 12186.0689 5022.5712 264.5434 -113463.5082 1397.3951 1.3347 0.0000 35274.2271 -53039.8042 309.0508 -88314.0313 -52854.6792 309.2707 -11963.9977 401.6968 454951.8071 1.4317 4.4804 SMD 366700 -7.79411 -12.9081 1.89095 0 0 -62.5132 PRESSURE: 366700 -11506.2 -193.602 10.9113 -193.602 -11898.8 284.146 5.38277 278.035 -13397.1 GPRESSURE: 366700 446.235 -159.939 102.693 -199.972 581.672 84.7439 135.144 247.975 -1554.89 PRESSAVG: 366700 583.482 -95.4407 -82.0668 -95.4407 729.535 87.1463 -87.8188 78.9132 -1226.6 GPRESSAVG: 366700 582.749 -97.5338 -78.4875 -102.679 731.307 84.677 -94.0199 72.8686 -1220.68 ENERGY: 366700 6432.1957 12217.5404 5060.1461 244.4071 -113168.6884 1054.9336 1.0515 0.0000 35018.4924 -53139.9216 306.8103 -88158.4140 -52952.2331 308.9637 -12267.3566 -175.6595 455937.7323 28.8047 31.1247 SMD 366800 -7.72514 -13.1879 2.19567 0 0 -168.719 PRESSURE: 366800 -11344.8 128.594 130.778 128.594 -11373.7 180.679 123.416 177.205 -12733.5 GPRESSURE: 366800 491.194 -20.27 160.771 57.192 806.816 73.2778 288.457 116.011 -1113.75 PRESSAVG: 366800 464.023 -100.576 -27.9452 -100.576 605.599 126.014 -34.0084 120.424 -1070.36 GPRESSAVG: 366800 461.12 -103.266 -23.5713 -95.4981 606.587 111.927 -33.1983 125.909 -1072.78 ENERGY: 366800 6375.9542 12292.7470 5062.8128 269.2781 -113369.0839 1107.9346 1.3655 0.0000 35269.4303 -52989.5614 309.0088 -88258.9917 -52810.8432 309.4477 -11817.3400 61.4204 456183.2137 -0.2450 -1.6914 SMD 366900 -7.48347 -13.1215 2.17265 0 0 -161.068 PRESSURE: 366900 -11570.1 -238.496 147.162 -238.496 -11429.8 -12.6518 150.491 -26.8866 -13038.8 GPRESSURE: 366900 433.812 -159.683 26.5905 -178.163 713.422 -173.69 33.4132 -179.468 -1041.14 PRESSAVG: 366900 499.833 -158.801 -13.0006 -158.801 612.677 91.877 -18.8231 81.7688 -1155.62 GPRESSAVG: 366900 500.388 -148.184 -22.6349 -154.542 607.727 105.614 -17.4816 64.7809 -1149.65 ENERGY: 366900 6378.4111 12133.9895 4944.7328 258.5115 -113219.1483 1422.4395 0.9617 0.0000 35116.5684 -52963.5338 307.6695 -88080.1022 -52783.4170 309.1357 -12012.9113 35.3650 456495.2952 -14.3704 -13.8456 SMD 367000 -7.95242 -13.0197 2.02782 0 0 -111.106 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 -11558.4 -154.051 188.265 -154.051 -11103.7 379.065 183.19 371.571 -12883.6 GPRESSURE: 367000 698.166 17.9635 137.906 -205.016 747.362 324.198 11.2195 196.665 -871.431 PRESSAVG: 367000 564.712 -90.5055 0.0575527 -90.5055 640.563 72.6505 -1.52376 63.0775 -1117.5 GPRESSAVG: 367000 566.952 -98.9206 -0.197364 -88.8376 647.931 72.5665 -0.525734 70.8175 -1131.14 TIMING: 367000 CPU: 8370.81, 0.0228254/step Wall: 8370.81, 0.0228254/step, 35.7154 hours remaining, 175.964844 MB of memory 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 6373.7368 12219.2776 5029.8045 260.8933 -113348.5016 1352.3774 1.2409 0.0000 35020.7681 -53090.4029 306.8302 -88111.1711 -52908.2420 308.5915 -11848.5467 191.3657 455816.5372 29.2576 27.9125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 SMD 367100 -7.74108 -12.6977 1.87897 0 0 -59.7404 PRESSURE: 367100 -11797.1 -142.859 159.245 -142.859 -12107.8 103.805 152.458 95.7234 -13849.2 GPRESSURE: 367100 388.318 -15.6192 -92.2605 -28.9084 274.027 259.671 30.418 211.243 -1710.8 PRESSAVG: 367100 480.111 -76.1958 -36.0035 -76.1958 698.277 117.894 -42.015 109.454 -1255.85 GPRESSAVG: 367100 477.544 -80.9329 -31.3739 -85.7999 690.632 120.711 -42.9414 113.648 -1249.16 ENERGY: 367100 6292.1889 12065.0081 5003.4659 257.2219 -113161.0010 1033.6055 1.2189 0.0000 35332.3015 -53175.9903 309.5597 -88508.2918 -52982.1973 308.7844 -12584.7052 -349.4837 455858.5120 -25.8211 -26.9954 SMD 367200 -7.72869 -12.9313 2.49119 0 0 -272.772 PRESSURE: 367200 -11579.5 -219.874 -236.678 -219.874 -11147 356.845 -240.953 361.083 -13466.1 GPRESSURE: 367200 536.837 -98.1441 -271.672 91.7518 957.473 152.19 -181.183 180.49 -1271.77 PRESSAVG: 367200 541.45 -66.0549 8.60364 -66.0549 736.787 174.151 1.58192 174.823 -1256.81 GPRESSAVG: 367200 550.749 -54.612 -0.67891 -75.6186 742.318 175.407 8.40576 175.131 -1259.31 ENERGY: 367200 6352.6209 12339.8322 4999.2089 242.6476 -113356.1408 1309.9981 0.4288 0.0000 35092.2811 -53019.1232 307.4567 -88111.4043 -52837.9660 309.0293 -12064.1736 74.1806 455731.1746 7.1427 11.2519 SMD 367300 -7.59275 -13.186 1.92373 0 0 -75.987 PRESSURE: 367300 -11680.6 -37.4325 125.114 -37.4325 -11799 247.347 130.069 250.81 -14154 GPRESSURE: 367300 383.802 -83.3788 122.064 -198.345 235.034 136.294 120.518 65.0563 -2062.94 PRESSAVG: 367300 507.223 -47.6769 57.1319 -47.6769 883.951 63.9679 56.3341 72.4277 -1365.92 GPRESSAVG: 367300 493.904 -54.2471 69.3723 -43.2882 883.359 67.8862 57.2557 60.3009 -1361.43 ENERGY: 367300 6449.2121 12321.2912 5026.4843 242.8733 -113321.7486 1063.6442 0.8578 0.0000 35231.7172 -52985.6684 308.6784 -88217.3857 -52798.2141 309.1110 -12544.5235 -481.3693 456477.7521 8.4177 5.2773 SMD 367400 -7.59039 -12.9551 2.18381 0 0 -166.682 PRESSURE: 367400 -11659.1 -215.175 13.2233 -215.175 -11535.2 286.539 12.7361 290.233 -12791.7 GPRESSURE: 367400 682.76 -16.3628 -26.8537 -238.922 738.855 297.441 91.3164 391.706 -745.567 PRESSAVG: 367400 564.29 -57.4888 38.69 -57.4888 777.128 131.063 41.6796 134.73 -1294.55 GPRESSAVG: 367400 572.959 -64.3988 35.2087 -42.5803 775.192 126.568 49.1746 141.21 -1299.24 ENERGY: 367400 6404.0062 12201.5187 4954.1370 251.3643 -113297.0081 1103.8676 1.0150 0.0000 35368.6553 -53012.4440 309.8782 -88381.0994 -52825.7379 309.8240 -11995.3046 225.3490 455313.0739 15.6230 16.3044 SMD 367500 -7.33705 -13.011 2.10329 0 0 -139.057 PRESSURE: 367500 -11335.7 196.972 -164.807 196.972 -11574.5 -49.3647 -157.529 -47.1366 -13281.1 GPRESSURE: 367500 874.786 177.923 -213.849 19.4761 798.562 72.0843 -30.7349 102.433 -1196.74 PRESSAVG: 367500 546.437 -52.6789 12.1271 -52.6789 717.063 179.632 10.0115 185.05 -1293.01 GPRESSAVG: 367500 542.866 -48.4987 8.50034 -51.5532 714.18 174.6 0.0860075 194.218 -1288.07 ENERGY: 367500 6487.9498 12135.5892 5034.5114 244.3551 -113424.2572 1265.7082 1.7486 0.0000 35217.0921 -53037.3028 308.5503 -88254.3949 -52853.6719 310.0881 -12063.7758 158.8684 454882.0227 -9.8374 -10.3418 SMD 367600 -7.76081 -12.9797 2.42416 0 0 -250.874 PRESSURE: 367600 -11445.4 272.185 84.1261 272.185 -11692.2 -344.659 95.3836 -336.568 -14075.9 GPRESSURE: 367600 630.415 86.0069 12.6664 -60.0293 201.721 -327.489 15.1394 -213.957 -1981.09 PRESSAVG: 367600 590.475 -29.4194 25.3109 -29.4194 713.356 108.014 34.1862 115.055 -1231.73 GPRESSAVG: 367600 593.85 -26.4176 34.8693 -38.8298 710.075 112.308 23.6693 105.835 -1234.75 ENERGY: 367600 6421.0436 12077.3566 5002.6086 243.9337 -112958.5819 825.5973 2.4527 0.0000 35245.9787 -53139.6106 308.8033 -88385.5893 -52951.2455 308.7852 -12404.5062 -382.9848 455473.9505 24.0331 23.0585 SMD 367700 -7.75296 -13.3154 2.48963 0 0 -273.967 PRESSURE: 367700 -11411 -84.083 175.729 -84.083 -11254.8 -41.4938 178.128 -45.8465 -13863 GPRESSURE: 367700 678.324 -251.237 182.668 -164.2 674.606 -134.947 408.469 141.67 -1551.91 PRESSAVG: 367700 521.63 56.2814 122.231 56.2814 751.257 78.7348 130.034 78.5275 -1300.16 GPRESSAVG: 367700 519.786 54.5346 115.422 55.7902 755.889 73.931 124.199 79.9187 -1300.59 ENERGY: 367700 6528.5186 12312.6084 5015.7945 245.9533 -113371.6204 1097.0687 3.1376 0.0000 35136.8835 -53031.6557 307.8475 -88168.5392 -52847.0065 308.9788 -12176.2684 -66.3273 454422.8665 -9.0910 -8.3041 SMD 367800 -7.74384 -13.188 2.06693 0 0 -127.469 PRESSURE: 367800 -12095.7 -94.3589 291.191 -94.3589 -11576.2 210.417 297.852 204.245 -13750.6 GPRESSURE: 367800 131.486 -308.002 235.137 -176.68 597.808 132.014 407.68 318.963 -1468.56 PRESSAVG: 367800 535.517 -33.4107 34.7179 -33.4107 739.295 162.935 42.8534 151.497 -1233.45 GPRESSAVG: 367800 529.529 -37.5166 39.261 -28.146 749.153 165.409 64.8952 161.09 -1234.22 ENERGY: 367800 6378.6150 12185.0571 5054.9239 259.2683 -113080.0373 1017.6281 2.5930 0.0000 35188.8762 -52993.0757 308.3030 -88181.9519 -52808.8917 309.4602 -12474.1504 -246.4225 455270.3989 13.7885 14.8211 SMD 367900 -7.61461 -12.7508 2.6586 0 0 -333.359 PRESSURE: 367900 -11670.6 -35.5533 -173.526 -35.5533 -11495.3 212.641 -174.133 215.65 -13692.1 GPRESSURE: 367900 546.878 -113.792 -104.302 -153.161 764.398 33.245 -76.0402 158.158 -1346.99 PRESSAVG: 367900 551.74 -87.7385 89.3145 -87.7385 693.901 131.073 92.6743 131.922 -1264.87 GPRESSAVG: 367900 554.798 -76.2917 85.6356 -89.0901 687.138 141.532 74.6809 121.112 -1263.53 ENERGY: 367900 6361.9509 12284.0368 4998.5694 250.0359 -113267.0874 1151.6856 1.4086 0.0000 35257.6694 -52961.7309 308.9058 -88219.4003 -52771.7315 309.6095 -12285.9957 -11.9057 455930.7456 -6.4093 -7.1982 SMD 368000 -7.43235 -12.7183 2.15928 0 0 -160.247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 368000 -11734.1 -217.429 -169.676 -217.429 -11582.3 -41.8645 -164.9 -34.3841 -13916.8 GPRESSURE: 368000 399.712 11.2078 -161.215 -13.6482 727.679 -91.2956 -33.8554 -56.2887 -1472.98 PRESSAVG: 368000 502.054 -35.4255 -24.9278 -35.4255 753.914 43.4764 -22.2319 48.4888 -1186.87 GPRESSAVG: 368000 504.059 -36.7122 -33.203 -35.4307 758.059 36.4293 -20.0293 46.9822 -1184.38 TIMING: 368000 CPU: 8393.55, 0.0227406/step Wall: 8393.55, 0.0227406/step, 35.5763 hours remaining, 175.964844 MB of memory 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 6401.8363 12299.1428 4996.8949 248.6562 -113324.5298 1074.9265 1.1722 0.0000 35403.6688 -52898.2320 310.1849 -88301.9008 -52707.4112 309.3299 -12411.0645 -115.1972 456694.1131 23.0336 25.9126 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 -7.47565 -13.1855 1.69125 -0 0 1.99743 PRESSURE: 368100 -11722.7 -382.402 13.3609 -382.402 -11718.1 231.292 19.7927 223.124 -13465.6 GPRESSURE: 368100 596.521 -165.222 4.67522 -120.16 708.084 226.599 137.84 363.666 -1381.58 PRESSAVG: 368100 539.92 -137.052 14.9396 -137.052 622.428 132.985 18.2326 136.395 -1235.54 GPRESSAVG: 368100 544.165 -136.028 18.8198 -135.319 618.705 137.44 25.2738 149.103 -1240.24 ENERGY: 368100 6486.1802 12249.8127 5108.2697 256.4992 -113369.7188 1251.2376 0.8635 0.0000 35137.5784 -52879.2775 307.8536 -88016.8559 -52693.4816 310.2418 -12302.1413 -25.6568 454551.6945 -24.3960 -25.7911 SMD 368200 -7.26559 -12.8441 2.13136 0 0 -151.241 PRESSURE: 368200 -11860.4 -473.647 -86.8356 -473.647 -11364.9 24.5492 -89.1705 24.2821 -13237.9 GPRESSURE: 368200 554.066 -328.401 -218.204 -236.025 872.462 243.578 -291.737 137.278 -1088.71 PRESSAVG: 368200 583.116 -132.335 -13.1391 -132.335 699.624 54.705 -14.0618 51.4454 -1201.05 GPRESSAVG: 368200 576.346 -132.399 -11.597 -125.405 693.062 62.3638 -8.37086 42.1708 -1205.58 ENERGY: 368200 6335.0693 12298.7763 5073.3544 258.9523 -113459.6898 1169.0541 1.2467 0.0000 35401.1510 -52922.0857 310.1629 -88323.2367 -52735.7999 309.9717 -12154.3962 112.6071 454423.0094 27.2300 21.2748 LDB: ============= START OF LOAD BALANCING ============== 8406.81 LDB: ============== END OF LOAD BALANCING =============== 8406.81 SMD 368300 -7.40949 -12.7441 1.73475 0 0 -13.8086 PRESSURE: 368300 -11270.5 -137.052 331.511 -137.052 -11707.3 79.3493 333.41 76.792 -13174.7 GPRESSURE: 368300 832.174 -87.0269 142.438 74.1032 603.482 131.451 277.386 5.5674 -1296.55 PRESSAVG: 368300 504.174 -94.6015 44.3904 -94.6015 646.187 15.9058 47.6313 12.2955 -1137.21 GPRESSAVG: 368300 502.342 -96.541 50.3676 -103.821 646.113 -1.2679 30.9019 20.3561 -1131.65 ENERGY: 368300 6421.3607 12224.1234 5069.0944 241.0779 -113048.1396 1112.8818 1.0596 0.0000 35068.5281 -52910.0136 307.2486 -87978.5417 -52732.5889 309.5217 -12050.8328 46.3682 455980.3083 4.3826 5.6027 LDB: ============= START OF LOAD BALANCING ============== 8409.07 LDB: TIME 8409.07 LOAD: AVG 1.56845 MAX 1.63464 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2881 LDB: TIME 8409.07 LOAD: AVG 1.56845 MAX 1.63464 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2881 LDB: ============== END OF LOAD BALANCING =============== 8409.08 SMD 368400 -7.09483 -12.9678 2.24898 0 0 -192.798 PRESSURE: 368400 -11868.4 -79.1534 -173.179 -79.1534 -11473.8 437.077 -161.852 425.086 -13625.8 GPRESSURE: 368400 293.048 62.6985 -93.081 56.0679 662.508 200.02 12.1957 471.886 -1282.77 PRESSAVG: 368400 485.262 41.9935 -71.8067 41.9935 621.076 62.5149 -69.5197 61.1095 -1160.17 GPRESSAVG: 368400 486.075 34.3154 -71.0693 38.6588 628.929 59.2177 -62.9937 59.0679 -1162.8 ENERGY: 368400 6426.9045 12287.5385 5065.4887 252.7086 -113466.2793 1255.7981 1.1262 0.0000 35306.9761 -52869.7387 309.3378 -88176.7147 -52687.7788 308.6495 -12322.6928 -109.0697 455165.9691 -17.9433 -15.9309 SMD 368500 -7.32084 -12.7553 2.16869 0 0 -165.254 PRESSURE: 368500 -11848.5 2.23979 -99.8405 2.23979 -11366 75.0762 -102.244 72.4851 -13887.9 GPRESSURE: 368500 377.907 -112.291 -83.6206 -44.7369 947.979 235.011 -26.4937 -8.4332 -1238.53 PRESSAVG: 368500 503.847 -74.0693 -66.0413 -74.0693 681.182 80.4279 -65.2662 73.0557 -1192.22 GPRESSAVG: 368500 510.32 -70.138 -70.8996 -68.1636 669.432 76.4921 -59.244 75.4355 -1190.47 ENERGY: 368500 6447.1461 12292.6247 5046.7294 251.6233 -113472.7296 1218.0170 1.7869 0.0000 35335.6645 -52879.1376 309.5891 -88214.8021 -52694.4350 309.4479 -12367.4836 29.1199 454971.6711 -2.3968 -3.5729 SMD 368600 -7.43328 -12.8884 2.08208 0 0 -135.512 PRESSURE: 368600 -11874.5 123.26 -181.203 123.26 -11569.7 -114.289 -171.685 -112.472 -13858.1 GPRESSURE: 368600 257.7 6.03944 -13.9848 67.2218 424.161 -20.5869 -62.205 123.086 -1529.62 PRESSAVG: 368600 503.582 54.9631 -42.1287 54.9631 828.149 61.4425 -34.6209 57.5581 -1326.29 GPRESSAVG: 368600 503.193 55.1698 -41.0776 45.9616 835.044 78.3509 -37.8526 51.4832 -1322.15 ENERGY: 368600 6396.8111 12233.7699 5008.8481 210.7205 -113003.5036 1084.3633 1.8763 0.0000 35208.6216 -52858.4930 308.4760 -88067.1146 -52673.7504 308.8957 -12434.0780 -282.5859 456639.5771 1.8131 5.3628 SMD 368700 -7.57382 -12.8924 2.27234 0 0 -201.954 PRESSURE: 368700 -11336.8 -35.2341 -351.756 -35.2341 -11079 -181.246 -351.907 -176.644 -13426.5 GPRESSURE: 368700 983.873 -61.7316 -121.82 -282.28 1226.44 -145.93 -30.4128 -117.467 -1089.68 PRESSAVG: 368700 490.273 -69.4201 -25.0738 -69.4201 727.512 79.4791 -18.7491 83.5025 -1251.04 GPRESSAVG: 368700 489.134 -69.8069 -34.1681 -69.7347 729.407 76.3284 -11.3727 80.0528 -1246.51 ENERGY: 368700 6342.1941 12320.9478 4973.6300 238.8280 -113554.3335 1416.3655 0.8664 0.0000 35386.3742 -52875.1275 310.0334 -88261.5017 -52684.3168 309.7667 -11947.4491 373.5433 456047.1073 -11.0847 -9.3225 SMD 368800 -7.25139 -12.9569 2.10796 0 0 -145.197 PRESSURE: 368800 -11661.1 -194.321 -81.562 -194.321 -11868.7 301.953 -76.0171 305.569 -13590.8 GPRESSURE: 368800 450.327 -170.924 111.399 -196.919 439.912 320.551 180.815 245.763 -1480.6 PRESSAVG: 368800 542.343 -50.1364 29.3893 -50.1364 736.946 1.77564 32.3627 4.26426 -1271.05 GPRESSAVG: 368800 542.282 -48.4509 27.1993 -48.3575 736.506 2.15427 31.6695 3.9913 -1273.06 ENERGY: 368800 6326.7212 12274.2447 5063.7279 248.2162 -113238.1515 1131.6556 2.1742 0.0000 35201.7569 -52989.6547 308.4159 -88191.4116 -52799.9813 309.0229 -12373.5251 -196.7864 456147.1623 2.7462 1.9091 SMD 368900 -7.43263 -13.1394 2.05116 0 0 -125.812 PRESSURE: 368900 -11356.5 -210.855 124.521 -210.855 -10716.4 -323.918 136.118 -320.279 -12674.6 GPRESSURE: 368900 1006.98 -176.635 162.382 -230.776 1329.04 -271.958 117.626 -141.967 -715.272 PRESSAVG: 368900 614.367 -160.042 3.91213 -160.042 715.789 32.9755 11.8664 36.1696 -1289.03 GPRESSAVG: 368900 610.361 -163.892 3.42425 -147.847 709.658 39.626 6.4494 35.3313 -1292.12 ENERGY: 368900 6240.8407 12198.5697 5003.1022 238.3969 -113511.2439 1327.9385 1.4258 0.0000 35568.3860 -52932.5841 311.6281 -88500.9701 -52751.1922 309.7403 -11582.4972 540.2482 454799.4562 13.7095 9.3014 SMD 369000 -7.56461 -13.1347 2.17969 0 0 -170.809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 369000 -12182.6 -24.8245 90.6188 -24.8245 -11907.1 308.233 101.267 301.15 -13785.2 GPRESSURE: 369000 -36.0491 -121.503 139.929 -83.6896 185.866 248.024 102.753 118.462 -1696.49 PRESSAVG: 369000 567.036 -194.354 -57.7542 -194.354 730.86 137.533 -43.6798 136.863 -1311.87 GPRESSAVG: 369000 566.735 -203.708 -40.5258 -197.058 738.535 122.176 -44.1361 143.023 -1322.99 TIMING: 369000 CPU: 8416.34, 0.0227826/step Wall: 8416.34, 0.0227826/step, 35.6358 hours remaining, 175.964844 MB of memory 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 6463.2595 12382.0294 5051.5691 241.2892 -113047.5620 907.9119 2.0160 0.0000 35015.0916 -52984.3952 306.7805 -87999.4868 -52803.0111 309.4664 -12624.9724 -515.5581 456013.2899 -4.6575 -5.9072 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 -7.23697 -13.0681 1.93974 0 0 -87.8001 PRESSURE: 369100 -12317.6 -253.387 254.44 -253.387 -11733.3 24.2668 258.323 12.6818 -13501.7 GPRESSURE: 369100 79.298 -214.806 135.462 -269.792 250.557 13.983 73.5862 33.4299 -1428.26 PRESSAVG: 369100 555.67 -154.213 52.0482 -154.213 777.389 68.7577 59.8095 60.1227 -1268.62 GPRESSAVG: 369100 555.017 -129.84 43.0543 -170.85 780.048 79.9374 57.732 54.0479 -1264.22 ENERGY: 369100 6454.7576 12210.9883 5063.5705 259.9272 -113158.6539 877.9204 0.8352 0.0000 35283.8955 -53006.7591 309.1355 -88290.6546 -52819.8879 309.2531 -12517.5378 -366.1341 455933.7908 21.4783 23.6156 SMD 369200 -7.76 -13.311 2.22604 0 0 -187.607 PRESSURE: 369200 -11340.6 -91.9009 -201.163 -91.9009 -11053.8 -100.409 -197.176 -110.002 -13125.9 GPRESSURE: 369200 951.513 175.805 3.41515 -111.543 1010.61 141.483 -107.529 56.2216 -992.626 PRESSAVG: 369200 613.987 -104.096 11.3217 -104.096 710.036 79.0208 13.5871 68.7504 -1313.13 GPRESSAVG: 369200 622.374 -108.599 7.75253 -92.1445 700.805 81.8653 16.5061 73.6912 -1310.19 ENERGY: 369200 6317.9055 12302.2822 5082.4816 248.6980 -113544.9140 1379.6989 1.2892 0.0000 35291.8705 -52920.6882 309.2054 -88212.5586 -52727.0716 309.7785 -11840.0924 323.1673 455381.2165 3.6314 4.3301 SMD 369300 -7.76132 -13.1682 1.85982 0 0 -60.7301 PRESSURE: 369300 -11975.7 -257.497 -228.826 -257.497 -11836.6 -33.0863 -221.075 -47.1287 -13449.3 GPRESSURE: 369300 126.225 -139.775 -13.2418 -91.8026 519.344 -46.581 41.9745 7.3546 -1186.47 PRESSAVG: 369300 512.693 -107.304 -8.84442 -107.304 766.176 -70.6778 -2.48247 -82.0263 -1379.36 GPRESSAVG: 369300 501.412 -109.827 -4.87979 -101.313 776.21 -74.7521 2.24067 -76.4106 -1372.65 ENERGY: 369300 6382.9620 12235.9426 5027.3589 230.9392 -113572.0772 1178.3724 2.0664 0.0000 35634.3800 -52880.0556 312.2063 -88514.4356 -52692.8242 310.1087 -12420.5226 -180.3010 454870.6189 -33.4983 -31.6748 SMD 369400 -7.20103 -13.1436 2.23221 0 0 -190.445 PRESSURE: 369400 -11794 -149.527 -32.5357 -149.527 -11948.6 -149.113 -19.1368 -162.073 -13529.5 GPRESSURE: 369400 383.25 123.612 -66.3749 124.576 516.56 -75.0839 -83.7755 -157.231 -1364.04 PRESSAVG: 369400 599.065 -28.3279 -57.3234 -28.3279 882.807 -19.0849 -46.8362 -31.3724 -1418.3 GPRESSAVG: 369400 605.137 -32.3705 -53.1119 -32.545 890.186 -15.4127 -52.0824 -31.3889 -1420.06 ENERGY: 369400 6396.5328 12373.8834 5086.0295 246.5012 -113383.6406 1055.3623 1.0723 0.0000 35347.9499 -52876.3092 309.6968 -88224.2591 -52689.2915 310.5157 -12424.0402 -154.7438 455955.3996 21.1898 25.0891 SMD 369500 -7.60283 -12.8797 2.12028 0 0 -151.907 PRESSURE: 369500 -11330 -517.509 168.608 -517.509 -11624.8 -282.94 177.954 -300.428 -13237.5 GPRESSURE: 369500 933.095 -353.87 -13.3932 -240.633 964.717 -237.229 113.609 -104.071 -1149.53 PRESSAVG: 369500 710.894 -130.762 31.9126 -130.762 618.116 -56.0816 40.117 -68.2386 -1349.15 GPRESSAVG: 369500 710.973 -127.249 27.5023 -124.005 611.641 -64.2192 41.9315 -67.3663 -1353.7 ENERGY: 369500 6403.0045 12307.8934 5080.8501 268.2328 -113672.1579 1371.9535 1.2253 0.0000 35311.3113 -52927.6871 309.3757 -88238.9984 -52741.3566 310.5072 -12064.1211 249.4264 454346.1743 -6.7123 -10.3627 SMD 369600 -7.74526 -13.0314 2.31547 0 0 -220.065 PRESSURE: 369600 -11400.6 -264.375 -50.338 -264.375 -11696 74.8947 -35.7912 62.5369 -13329.3 GPRESSURE: 369600 631.707 -71.0082 -230.62 -282.014 975.887 -29.2463 144.574 -11.5973 -1066.35 PRESSAVG: 369600 577.058 -215.854 -28.4326 -215.854 714.776 -49.3479 -15.3524 -63.9832 -1272.07 GPRESSAVG: 369600 571.942 -220.803 -32.3329 -217.444 708.381 -43.9154 -13.8232 -72.7129 -1271.93 ENERGY: 369600 6370.1570 12243.1453 5050.6971 248.4187 -113389.3865 1183.7553 1.7587 0.0000 35403.7645 -52887.6898 310.1858 -88291.4544 -52699.0624 309.4962 -12141.9516 180.4153 454710.9210 6.5877 2.7978 SMD 369700 -7.39867 -13.3369 1.74841 0 0 -23.4195 PRESSURE: 369700 -11197.5 -244.352 -99.0944 -244.352 -11601.5 176.415 -81.2834 174.261 -13574.4 GPRESSURE: 369700 617.278 -140.917 -50.9373 -67.4619 489.889 119.245 -53.9988 17.0751 -1556.72 PRESSAVG: 369700 643.426 16.6771 -56.3919 16.6771 687.03 -47.1452 -41.8339 -53.0401 -1296.89 GPRESSAVG: 369700 638.208 18.2189 -51.9132 7.62318 691.488 -49.4718 -33.1487 -53.627 -1303.61 ENERGY: 369700 6347.0525 12351.6193 5082.8546 262.0546 -113357.7622 1057.4426 2.0859 0.0000 35379.0424 -52875.6104 309.9692 -88254.6528 -52683.0574 310.4253 -12124.4363 -149.8501 454965.5103 11.1890 8.6951 SMD 369800 -7.55942 -13.3635 1.72106 0 0 -14.2627 PRESSURE: 369800 -11594.8 -98.6409 105.433 -98.6409 -11680.8 220.387 113.014 217.582 -13452.8 GPRESSURE: 369800 539.334 56.3647 85.1953 18.0277 489.327 141.768 14.934 174.477 -1273.44 PRESSAVG: 369800 659.123 -54.9 146.833 -54.9 619.995 233.115 155.341 229.058 -1352.46 GPRESSAVG: 369800 670.257 -55.1146 153.27 -57.7747 608.299 230.942 139.726 234.616 -1345.3 ENERGY: 369800 6479.4029 12249.6647 5085.2049 227.4033 -113532.6222 1164.1239 2.4882 0.0000 35487.1898 -52837.1447 310.9167 -88324.3345 -52660.2161 310.1145 -12242.8194 -81.5925 455226.1977 -24.4467 -22.2479 SMD 369900 -7.22305 -12.9298 1.70446 0 0 -8.84337 PRESSURE: 369900 -12132.5 106.743 223.696 106.743 -12467 284.426 225.842 283.517 -13837.7 GPRESSURE: 369900 118.886 81.5734 168.027 195.729 -151.505 218.678 182.748 320.323 -1469.65 PRESSAVG: 369900 594.942 51.3773 68.0917 51.3773 627.74 134.701 71.2674 133.179 -1216.71 GPRESSAVG: 369900 599.683 36.1778 64.6105 57.321 637.875 129.396 73.4721 133.59 -1211.45 ENERGY: 369900 6349.2987 12418.0195 5038.8449 234.0478 -113118.7555 821.2324 0.6155 0.0000 35459.1136 -52797.5832 310.6707 -88256.6967 -52604.5162 310.6585 -12812.4008 -500.7572 456028.7181 1.9918 8.7036 SMDTITLE: TS CURRENT_POSITION FORCE SMD 370000 -7.3041 -13.2115 2.10809 0 0 -149.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 370000 -11056.2 80.5801 258.771 80.5801 -12004.5 -40.689 263.535 -49.689 -13819.1 GPRESSURE: 370000 891.622 -186.66 185.272 96.7507 281.877 31.0829 269.458 -241.378 -1557.13 PRESSAVG: 370000 715.436 -54.1074 120.481 -54.1074 552.959 30.7119 126.472 22.0683 -1282.5 GPRESSAVG: 370000 706.228 -39.303 112.177 -62.4037 557.494 33.3752 127.215 30.7168 -1284.39 TIMING: 370000 CPU: 8439.03, 0.0226908/step Wall: 8439.03, 0.0226908/step, 35.4859 hours remaining, 175.964844 MB of memory 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 6391.8674 12387.3100 5016.2764 253.2638 -113315.2966 1107.6905 2.0268 0.0000 35318.2246 -52838.6370 309.4363 -88156.8617 -52648.8319 310.1158 -12293.2618 -127.8771 455607.8161 -4.7008 -6.8890 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 -7.985 -13.3617 2.04531 0 0 -127.949 PRESSURE: 370100 -11663.4 -145.259 100.033 -145.259 -11536.5 206.157 99.516 197.735 -13733 GPRESSURE: 370100 530.156 -2.14825 -31.3243 -89.0999 647.562 27.8961 155.61 172.489 -1309.22 PRESSAVG: 370100 690.585 -91.9137 -87.8753 -91.9137 649.776 -8.59499 -89.991 -15.7261 -1303.66 GPRESSAVG: 370100 689.339 -98.851 -76.9211 -82.7132 642.86 -5.97075 -80.5057 -32.4403 -1299.65 ENERGY: 370100 6466.9173 12337.9754 5012.8395 234.6964 -113297.2252 998.0673 1.0690 0.0000 35333.9460 -52911.7142 309.5741 -88245.6602 -52725.6675 310.3251 -12310.9825 -43.8333 455466.2775 12.2330 10.8499 SMD 370200 -7.43215 -13.3477 1.87575 0 0 -69.3919 PRESSURE: 370200 -11547.1 -37.517 276.018 -37.517 -11448 99.9662 276.936 82.0227 -13595.4 GPRESSURE: 370200 639.154 -140.291 128.146 -126.927 778.838 248.279 167.694 46.1503 -1317.91 PRESSAVG: 370200 726.737 -64.8897 44.0757 -64.8897 642.608 89.8613 42.6925 79.5448 -1323.56 GPRESSAVG: 370200 732.412 -54.7273 40.1808 -57.9012 645.378 88.1581 41.8809 88.9785 -1321.48 ENERGY: 370200 6338.3968 12260.5757 5005.4952 253.5723 -113587.9935 1293.2636 1.0438 0.0000 35527.6733 -52907.9727 311.2714 -88435.6460 -52725.4744 310.4845 -12196.8210 33.3610 455709.1829 15.2627 18.7695 SMD 370300 -7.78957 -13.2659 1.63418 -0 0 14.1807 PRESSURE: 370300 -11248.2 -164.027 55.7161 -164.027 -11659.2 51.048 57.1353 45.4661 -13340 GPRESSURE: 370300 933.284 -238.919 -145.941 -172.671 633.46 102.281 -142.315 125.827 -1216.29 PRESSAVG: 370300 768.905 -74.1477 -53.2219 -74.1477 659.38 -36.1611 -50.8996 -51.1266 -1475.03 GPRESSAVG: 370300 757.084 -82.1684 -61.0151 -77.5906 658.884 -38.851 -48.6246 -48.409 -1475.74 ENERGY: 370300 6312.0534 12251.3575 5049.6924 263.4249 -113137.1467 933.9140 0.5764 0.0000 35406.1516 -52919.9765 310.2067 -88326.1282 -52732.4019 310.2658 -12082.4567 116.8195 456119.8754 -15.5806 -19.9234 SMD 370400 -7.37616 -13.2534 1.72203 0 0 -16.6839 PRESSURE: 370400 -11630.2 190.336 185.124 190.336 -11597.1 -308.603 189.371 -313.081 -13827.6 GPRESSURE: 370400 739.274 288.936 20.2273 135.48 835.65 16.1413 60.5584 -110.304 -1490.65 PRESSAVG: 370400 710.517 -81.0456 -122.011 -81.0456 723.314 21.6313 -122.482 17.6384 -1401.58 GPRESSAVG: 370400 721.594 -85.2334 -118.416 -82.4482 723.07 35.135 -130.636 19.0219 -1410.07 ENERGY: 370400 6446.6807 12271.0959 4991.5878 243.2050 -113579.6474 1263.8931 0.4767 0.0000 35387.1725 -52975.5356 310.0404 -88362.7081 -52786.2995 310.3437 -12351.6197 28.0909 454936.5780 10.7503 11.5315 SMD 370500 -7.46694 -13.2511 1.74003 0 0 -23.2874 PRESSURE: 370500 -11697.6 -99.1565 89.341 -99.1565 -11622.8 -311.227 91.6856 -310.644 -14022.5 GPRESSURE: 370500 532.49 -169.472 133.479 62.5729 777.693 -56.1106 183.717 -168.117 -1815.98 PRESSAVG: 370500 669.402 -73.3484 -76.9165 -73.3484 685.581 -33.4868 -77.1647 -37.1294 -1367.66 GPRESSAVG: 370500 673.756 -64.8443 -72.1892 -75.3627 680.673 -28.7944 -76.5373 -43.7603 -1363.44 ENERGY: 370500 6452.2645 12330.9317 5052.0767 254.6717 -113460.0697 1086.4926 0.3430 0.0000 35283.6396 -52999.6499 309.1333 -88283.2895 -52816.5440 310.6363 -12447.6385 -168.6000 454301.1929 -4.2262 -3.0053 SMD 370600 -7.59773 -13.2048 2.16685 0 0 -171.909 PRESSURE: 370600 -10862.8 -48.3415 -260.282 -48.3415 -11243.8 -531.337 -260.83 -523.076 -12846.1 GPRESSURE: 370600 1057.53 -55.7943 49.6138 -154.797 921.517 -397.643 -141.993 -396.403 -699.473 PRESSAVG: 370600 628.437 -98.2871 -0.89912 -98.2871 607.527 -67.7309 1.90081 -64.8699 -1233.38 GPRESSAVG: 370600 626.574 -101.211 -0.143947 -98.1915 606.585 -77.7118 -3.59154 -61.4862 -1234.47 ENERGY: 370600 6358.3610 12260.5123 5049.1937 243.6592 -113021.0691 851.5326 1.0874 0.0000 35281.8094 -52974.9136 309.1173 -88256.7229 -52782.2605 309.7371 -11650.8958 426.5243 455556.5450 0.8628 -0.4378 SMD 370700 -7.67737 -13.4222 2.19417 0 0 -181.747 PRESSURE: 370700 -12270.7 302.013 -4.3778 302.013 -12550.2 -625.374 -10.7555 -612.72 -13805.6 GPRESSURE: 370700 48.0602 307.399 59.645 121.701 56.935 -349.862 -24.7916 -411.17 -1959.42 PRESSAVG: 370700 699.357 -25.4184 -37.0726 -25.4184 527.26 -34.0233 -38.4645 -25.8463 -1250.34 GPRESSAVG: 370700 697.046 -23.8407 -49.7744 -27.9746 539.05 -36.2493 -32.4637 -19.3403 -1250.52 ENERGY: 370700 6434.2121 12247.0754 4980.3836 242.5531 -112754.6249 572.5311 1.5175 0.0000 35346.3132 -52930.0388 309.6824 -88276.3520 -52741.6292 309.5093 -12875.4988 -618.1419 456097.3186 -7.9079 -4.8070 SMD 370800 -7.91621 -13.2761 2.3527 0 0 -237.168 PRESSURE: 370800 -11318.1 305.53 6.46086 305.53 -11497.4 53.7746 6.43906 66.3492 -12817.6 GPRESSURE: 370800 874.017 257.674 208.916 347.447 908.024 211.442 214.409 -51.1386 -1006.03 PRESSAVG: 370800 576.045 -1.37469 107.973 -1.37469 595.537 -44.906 101.66 -30.2067 -1156.09 GPRESSAVG: 370800 578.989 -0.931193 124.834 -2.31618 589.906 -45.507 93.1837 -39.2993 -1160.48 ENERGY: 370800 6485.8194 12163.0266 5055.6376 250.8795 -113296.9012 1209.3580 0.8813 0.0000 35212.3625 -52918.9364 308.5088 -88131.2990 -52734.1681 309.0083 -11877.7126 258.6692 454826.5831 5.1635 2.8050 SMD 370900 -7.78325 -13.2333 2.13352 0 0 -161.371 PRESSURE: 370900 -12025.2 102.562 -393.356 102.562 -12171.7 -149.801 -397.559 -136.319 -13821.8 GPRESSURE: 370900 224.506 112.752 19.0159 154.249 250.591 -283.579 -175.846 -119.929 -1731.25 PRESSAVG: 370900 664.295 54.2959 97.2611 54.2959 649.118 86.3862 96.3818 96.1413 -1223.66 GPRESSAVG: 370900 662.403 52.6491 92.6352 66.6585 647.29 87.4438 103.767 96.3686 -1222.46 ENERGY: 370900 6389.3466 12315.9539 5043.2818 249.7900 -113142.1123 1005.2300 0.8892 0.0000 35154.6934 -52982.9274 308.0036 -88137.6208 -52796.5745 309.3158 -12672.8926 -418.7162 456588.1428 29.9174 29.0768 SMD 371000 -7.10619 -12.86 1.69311 0 0 -8.72459 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 371000 -11878.2 55.4859 355.196 55.4859 -11684.6 -206.506 356.122 -196.87 -13513.1 GPRESSURE: 371000 567.113 280.989 458.15 10.0645 801.878 -182.277 193.246 -18.4148 -1184.28 PRESSAVG: 371000 560.967 13.6172 -44.4327 13.6172 659.856 -12.0679 -47.4044 1.05287 -1248.31 GPRESSAVG: 371000 554.797 16.6937 -51.2604 4.67195 659.733 -14.866 -42.5941 6.32665 -1238.4 TIMING: 371000 CPU: 8461.75, 0.0227225/step Wall: 8461.75, 0.0227225/step, 35.5291 hours remaining, 175.964844 MB of memory 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 6385.7300 12262.8084 4985.3191 242.3859 -113413.5929 1153.8924 2.0300 0.0000 35385.9459 -52995.4811 310.0297 -88381.4271 -52811.2727 309.4815 -12358.6517 61.5713 455555.6353 -9.1625 -7.9557 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 -7.09212 -12.3366 1.38744 -0 0 97.1193 PRESSURE: 371100 -12458.5 -314.778 -30.751 -314.778 -11757.3 -111.505 -42.6155 -100.234 -13107.2 GPRESSURE: 371100 51.9059 -137.491 160.719 -224.911 534.768 -161.159 39.5688 -101.162 -999.365 PRESSAVG: 371100 470.686 19.0565 -4.4315 19.0565 673.234 -15.4639 -9.59446 -1.32575 -1164.22 GPRESSAVG: 371100 474.728 10.5696 -2.82994 16.4736 675.322 -17.4939 -25.6603 -6.49082 -1172.24 ENERGY: 371100 6416.7493 12323.8092 5012.6602 230.3126 -113107.2770 924.7865 1.9634 0.0000 35199.0760 -52997.9199 308.3924 -88196.9959 -52808.1762 309.7628 -12441.0160 -137.5638 456349.2902 -6.7657 -7.3962 SMD 371200 -7.50137 -12.4308 1.66971 0 0 -1.29015 PRESSURE: 371200 -12155.2 -523.057 164.859 -523.057 -11785.8 -55.0968 150.15 -52.5922 -13579.7 GPRESSURE: 371200 341.079 -117.366 248.136 -305.806 654.486 -208.539 110.2 -64.6501 -1378.6 PRESSAVG: 371200 422.918 -118.954 33.3651 -118.954 802.092 -33.3863 17.4165 -28.8027 -1207.73 GPRESSAVG: 371200 430.101 -113.302 33.1359 -117.4 797.752 -21.8558 24.3718 -28.8768 -1212.55 ENERGY: 371200 6357.7887 12329.1208 4990.6756 229.5098 -113597.3888 1233.7287 2.1763 0.0000 35399.2910 -53055.0980 310.1466 -88454.3890 -52867.3111 309.3968 -12506.8857 -127.6799 455060.3629 5.7609 5.1020 SMD 371300 -7.91839 -13.1888 1.71715 0 0 -18.1174 PRESSURE: 371300 -11235.7 -55.6631 -208.844 -55.6631 -10826.7 163.517 -217.358 159.151 -12786.5 GPRESSURE: 371300 1002.54 -17.6247 -315.573 -148.599 1405.02 25.4167 -95.9596 139.628 -732.459 PRESSAVG: 371300 478.405 -52.6074 -33.6555 -52.6074 736.804 -2.62698 -45.3958 -3.25666 -1234.25 GPRESSAVG: 371300 467.509 -47.9263 -34.7313 -51.1834 738.312 -5.79298 -34.0783 3.04318 -1230.05 ENERGY: 371300 6297.5364 12244.9698 5059.5244 241.8329 -113417.0799 1383.0661 2.3896 0.0000 35236.9730 -52950.7877 308.7244 -88187.7607 -52761.3617 309.6760 -11616.2692 558.3697 455775.9124 -6.3472 -8.0755 SMD 371400 -7.73084 -12.9311 1.72407 0 0 -20.8695 PRESSURE: 371400 -12084.3 -315.561 -44.0166 -315.561 -11913.6 72.4473 -46.0083 67.8368 -13801.2 GPRESSURE: 371400 149.994 -213.238 45.1639 -270.59 132.992 67.432 12.349 43.1134 -1823.05 PRESSAVG: 371400 519.612 -100.177 67.0522 -100.177 754.345 -27.8358 62.9541 -29.8607 -1203.53 GPRESSAVG: 371400 521.17 -93.0372 73.956 -94.3275 750.433 -31.0842 52.0987 -37.7934 -1206.41 ENERGY: 371400 6420.6439 12342.7023 5024.4911 241.0934 -113384.2625 1189.6884 0.8998 0.0000 35240.8794 -52923.8641 308.7587 -88164.7436 -52736.3941 309.7144 -12599.6697 -513.3539 455926.2555 23.4768 21.7310 SMD 371500 -7.28789 -12.9944 1.67076 0 0 -2.69733 PRESSURE: 371500 -11510.2 -95.5961 -123.864 -95.5961 -10820.3 -316.985 -134.787 -316.438 -13120 GPRESSURE: 371500 610.035 -99.8761 58.6189 -131.224 1283.3 -205.943 -100.699 -219.849 -933.586 PRESSAVG: 371500 436.646 40.0043 -75.9089 40.0043 811.773 -35.1085 -84.2097 -37.5374 -1285.91 GPRESSAVG: 371500 430.166 31.1074 -77.4286 28.3234 820.282 -41.3608 -85.6458 -32.6816 -1283.89 ENERGY: 371500 6319.6287 12210.7477 5032.8249 229.4847 -113345.3144 1231.4545 1.5220 0.0000 35405.4654 -52914.1866 310.2007 -88319.6520 -52723.3334 309.1538 -11816.8407 319.9180 455217.2849 -12.4966 -11.1456 SMD 371600 -7.29868 -12.9139 1.81974 0 0 -54.7969 PRESSURE: 371600 -11698.9 -308.836 -344.759 -308.836 -11654.2 -19.073 -348.456 -19.1845 -12985 GPRESSURE: 371600 567.557 -30.6233 -7.3904 -150.295 914.03 215.145 -163.828 112.697 -920.951 PRESSAVG: 371600 433.66 3.6371 23.9674 3.6371 711.481 10.5499 22.09 5.03815 -1124.98 GPRESSAVG: 371600 445.324 5.01326 27.8196 11.4793 716.816 23.8432 30.7567 0.0459916 -1129.91 ENERGY: 371600 6369.5683 12253.7635 5030.3458 263.6108 -113545.4490 1251.9892 1.5952 0.0000 35376.4091 -52998.1670 309.9461 -88374.5761 -52811.3484 309.9159 -12112.7151 186.8785 454442.3733 6.7192 10.7426 SMD 371700 -7.70036 -13.0297 1.3194 -0 0 118.668 PRESSURE: 371700 -11329.8 220.048 -60.8789 220.048 -11481.9 -147.89 -62.2923 -149.236 -13479.6 GPRESSURE: 371700 355.148 206.366 -38.4209 213.929 612.241 165.547 -164.901 -40.5426 -1306.59 PRESSAVG: 371700 563.213 -50.1076 -69.3204 -50.1076 751.085 135.983 -71.5723 133.96 -1233.59 GPRESSAVG: 371700 562.321 -63.6654 -76.6131 -47.6978 741.9 127.776 -84.316 131.913 -1224.91 ENERGY: 371700 6369.6424 12170.8547 5025.8345 237.7415 -113614.3774 1342.2940 1.5582 0.0000 35368.8923 -53097.5597 309.8802 -88466.4520 -52914.0067 310.2410 -12097.0943 -113.0668 454600.5085 26.9037 26.4365 SMD 371800 -7.5045 -13.4688 2.2084 0 0 -190.512 PRESSURE: 371800 -11464.5 69.1512 26.7474 69.1512 -11272.6 -43.639 53.8535 -44.7016 -13246.8 GPRESSURE: 371800 705.773 135.164 -92.5564 56.2754 933.163 -69.18 29.3646 -92.0536 -1219.05 PRESSAVG: 371800 589.263 -25.245 51.5871 -25.245 643.084 -43.524 64.901 -42.6358 -1195.59 GPRESSAVG: 371800 590.256 -12.7855 52.335 -25.8155 639.49 -39.6695 69.8837 -39.3316 -1197.79 ENERGY: 371800 6349.5664 12166.3368 5024.8093 265.4595 -113351.6791 1213.7505 2.2038 0.0000 35189.0717 -53140.4810 308.3048 -88329.5528 -52948.4139 309.7608 -11994.6367 139.9619 455013.4352 12.2529 10.6514 SMD 371900 -7.61383 -13.2607 2.29724 0 0 -221.721 PRESSURE: 371900 -11658.5 262.846 176.395 262.846 -11994.7 -169.984 188.902 -158.83 -13646.1 GPRESSURE: 371900 583.074 220.091 139.616 199.183 338.184 -74.3823 154.544 73.6619 -1341.24 PRESSAVG: 371900 573.645 -80.3099 53.4533 -80.3099 778.194 -52.206 69.3655 -44.2147 -1355.55 GPRESSAVG: 371900 574.524 -81.6331 48.0086 -89.4971 784.05 -44.6838 63.6762 -39.0367 -1350.57 ENERGY: 371900 6354.1637 12273.7835 5014.1704 247.3244 -113314.0677 1146.8470 1.1258 0.0000 35145.7992 -53130.8536 307.9256 -88276.6529 -52947.2646 308.9545 -12433.1227 -139.9933 455197.7491 -1.2378 2.6689 SMD 372000 -7.76676 -13.2216 2.04679 0 0 -135.065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 372000 -11973.4 239.28 -61.1337 239.28 -11566.9 -204.594 -41.0215 -198.866 -13693.5 GPRESSURE: 372000 246.386 -78.3335 -68.2185 198.359 579.628 7.21737 40.4523 -54.165 -1410.24 PRESSAVG: 372000 560.233 -110.009 55.2136 -110.009 670.551 -66.015 75.2561 -59.1777 -1266.57 GPRESSAVG: 372000 554.408 -115.429 55.4823 -106.534 673.239 -75.3711 77.9704 -54.4561 -1267.67 TIMING: 372000 CPU: 8484.6, 0.0228513/step Wall: 8484.6, 0.0228513/step, 35.7241 hours remaining, 175.964844 MB of memory 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 6346.6901 12129.4949 4977.5905 225.0129 -113211.3555 1095.8807 1.8540 0.0000 35218.2206 -53216.6119 308.5601 -88434.8324 -53035.6728 309.1417 -12411.2718 -194.7434 454933.1789 -11.9283 -13.3400 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 -7.48207 -12.8527 2.0935 0 0 -151.636 PRESSURE: 372100 -11388.9 252.945 -230.644 252.945 -11020.9 313.321 -217.384 314.235 -13063 GPRESSURE: 372100 920.064 191.69 -214.307 139.657 1199.48 384.906 -90.5419 266.711 -866.947 PRESSAVG: 372100 600.484 3.62796 -128.007 3.62796 813.822 16.6701 -113.693 22.0381 -1372.07 GPRESSAVG: 372100 593.131 7.03009 -125.679 7.05214 806.029 11.438 -101.777 5.39465 -1370.18 ENERGY: 372100 6382.1531 12219.4042 5020.3648 228.5001 -113407.0632 1247.3967 1.9034 0.0000 35153.9319 -53153.4090 307.9969 -88307.3409 -52967.8880 309.3387 -11824.2960 417.5339 454355.6406 14.0791 9.6607 SMD 372200 -7.1721 -12.8308 2.13684 0 0 -167.04 PRESSURE: 372200 -11228.8 102.389 176.695 102.389 -11029.3 -63.5595 186.993 -65.9859 -13519.1 GPRESSURE: 372200 732.099 186.107 308.445 -99.2127 742.616 -7.48635 90.0334 97.918 -1242.96 PRESSAVG: 372200 542.024 -16.0156 -13.326 -16.0156 788.026 97.2159 1.64732 94.0875 -1270.56 GPRESSAVG: 372200 549.368 -8.21049 -21.1472 -29.3013 787.863 95.9922 0.24794 105.425 -1269.83 ENERGY: 372200 6340.9573 12362.7993 5050.5025 231.5260 -113361.8838 1133.3207 1.8882 0.0000 35165.9565 -53074.9333 308.1022 -88240.8898 -52887.6038 309.3040 -11925.7647 77.2534 453315.9882 19.8315 22.4656 LDB: ============= START OF LOAD BALANCING ============== 8497.83 LDB: ============== END OF LOAD BALANCING =============== 8497.83 SMD 372300 -7.67284 -12.6526 1.79654 0 0 -49.1693 PRESSURE: 372300 -10964.6 102.961 101.192 102.961 -10955.4 -69.0726 113.673 -69.7484 -13428.4 GPRESSURE: 372300 859.201 73.6804 250.893 -132.372 1085.52 -104.972 126.518 97.5434 -1021.28 PRESSAVG: 372300 621.263 56.9785 14.2585 56.9785 749.78 -98.3719 26.6767 -98.2392 -1356.19 GPRESSAVG: 372300 616.732 54.8375 19.6435 60.8639 754.769 -85.9699 21.6705 -105.681 -1362.15 ENERGY: 372300 6332.1703 12297.8717 5052.0217 247.2860 -113487.4914 1229.2266 0.9115 0.0000 35311.6881 -53016.3154 309.3790 -88328.0035 -52837.7789 309.8609 -11782.8046 307.8131 453465.6320 4.9498 3.1168 LDB: ============= START OF LOAD BALANCING ============== 8500.12 LDB: TIME 8500.13 LOAD: AVG 1.57125 MAX 1.62801 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29147 LDB: TIME 8500.13 LOAD: AVG 1.57125 MAX 1.62801 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29147 LDB: ============== END OF LOAD BALANCING =============== 8500.13 SMD 372400 -7.24409 -13.0672 1.79633 0 0 -49.4442 PRESSURE: 372400 -11360.6 385.654 -438.758 385.654 -11906.3 -132.889 -422.482 -153.515 -13752.9 GPRESSURE: 372400 676.526 280.107 -239.998 175.431 237.199 -136.446 -245.87 -103.426 -1572.14 PRESSAVG: 372400 676.04 20.7772 -48.6718 20.7772 616.594 81.5159 -38.3719 74.8207 -1283.8 GPRESSAVG: 372400 683.763 13.7435 -42.2847 28.6219 618.524 72.5142 -36.4187 72.6445 -1284.11 ENERGY: 372400 6417.0620 12352.4025 5004.1536 237.3035 -113285.7624 1020.3349 1.4607 0.0000 35218.2045 -53034.8407 308.5600 -88253.0452 -52849.0566 309.4122 -12339.9411 -219.4721 453861.8217 2.9436 6.0576 SMD 372500 -7.41032 -12.7299 1.63163 -0 0 7.42409 PRESSURE: 372500 -11583.9 -110.42 -239.666 -110.42 -10945.2 -22.5742 -231.332 -31.4579 -12948 GPRESSURE: 372500 814.271 -197.754 -230.567 -264.945 1032.3 105.697 -66.0475 90.7955 -942.266 PRESSAVG: 372500 663.547 -36.9055 20.5529 -36.9055 638.884 65.9039 30.2072 53.9486 -1284 GPRESSAVG: 372500 666.79 -27.0468 17.2126 -32.2821 638.81 65.2225 26.2684 64.1396 -1287.22 ENERGY: 372500 6286.2587 12188.7191 5063.9862 248.0363 -113327.3129 1135.1229 1.5072 0.0000 35422.7074 -52980.9751 310.3517 -88403.6825 -52794.6345 309.4790 -11825.6778 301.4350 452878.2300 6.1429 6.1267 SMD 372600 -7.32384 -12.8968 1.51996 -0 0 45.8703 PRESSURE: 372600 -11602.8 150.499 33.8195 150.499 -11345.5 -132.037 44.6104 -145.7 -12945.1 GPRESSURE: 372600 926.446 -52.5604 104.55 -84.9253 884.023 -64.1496 -3.59126 23.8349 -1062.89 PRESSAVG: 372600 533.147 -15.5085 -80.4747 -15.5085 761.804 83.5769 -64.8135 68.5062 -1279.33 GPRESSAVG: 372600 533.854 -20.9176 -79.6017 -18.0515 759.485 84.5328 -70.6951 60.0768 -1278.62 ENERGY: 372600 6324.9878 12130.1050 5033.3569 232.8145 -113197.6909 1114.8615 1.6303 0.0000 35360.4374 -52999.4976 309.8062 -88359.9349 -52811.1927 308.9759 -11964.4895 249.1931 453941.2409 5.2064 4.9059 SMD 372700 -7.18693 -12.9995 1.53563 -0 0 40.0801 PRESSURE: 372700 -11727.6 -59.8939 321.547 -59.8939 -11937.3 100.825 333.591 87.606 -13688.5 GPRESSURE: 372700 829.58 -122.644 340.77 137.085 725.629 30.134 257.887 163.87 -1177.47 PRESSAVG: 372700 604.774 7.20087 71.8315 7.20087 717.944 70.122 79.2171 55.7339 -1416.53 GPRESSAVG: 372700 598.687 4.72207 73.4703 2.86323 719.875 78.6159 72.8577 58.5394 -1403.93 ENERGY: 372700 6382.8759 12193.2424 5074.1950 237.2093 -113236.5843 1115.1662 1.1396 0.0000 35209.0462 -53023.7098 308.4798 -88232.7560 -52837.2339 309.1763 -12451.1495 125.9134 454341.9340 -31.2705 -28.4559 SMD 372800 -7.64597 -13.0491 1.92548 0 0 -95.7004 PRESSURE: 372800 -11933.4 20.206 250.981 20.206 -11119.6 -245.516 250.664 -248.951 -13533.9 GPRESSURE: 372800 180.864 -180.414 202.848 135.59 1182.21 -235.107 41.0777 -158.984 -1147.63 PRESSAVG: 372800 602.173 -39.1531 -27.1938 -39.1531 806.135 147.752 -25.8587 141.304 -1298.3 GPRESSAVG: 372800 596.597 -41.4541 -33.4218 -40.0104 799.26 139.905 -12.8205 149.353 -1298.9 ENERGY: 372800 6392.8451 12194.2793 5043.2701 250.4616 -113406.4670 1239.3886 0.8543 0.0000 35318.3527 -52967.0152 309.4374 -88285.3679 -52782.8126 309.9050 -12195.6185 71.8171 454835.3735 36.6681 32.3200 SMD 372900 -7.56732 -13.109 1.78798 0 0 -48.2804 PRESSURE: 372900 -11260.8 -112.68 -17.5526 -112.68 -11058.7 -38.939 -19.3895 -36.6085 -13745.2 GPRESSURE: 372900 585.12 38.4956 -21.8216 -114.104 1099.99 -21.399 19.1962 -84.8827 -1397.29 PRESSAVG: 372900 597.224 -2.41079 124.99 -2.41079 839.855 61.1128 124.766 57.7715 -1444.8 GPRESSAVG: 372900 604.011 -4.19849 136.335 1.9397 827.26 60.4765 123.751 54.7763 -1452.89 ENERGY: 372900 6403.9299 12172.9286 4980.3667 240.2901 -113070.3116 1222.2857 1.2077 0.0000 35143.7550 -52905.5479 307.9077 -88049.3029 -52727.7339 309.6102 -12021.5551 95.9392 455598.3071 -2.5722 -7.2079 SMD 373000 -7.44544 -12.8326 2.13683 0 0 -169.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 373000 -11063.6 -143.584 118.299 -143.584 -10858.1 -236.406 114.947 -239.9 -13079.3 GPRESSURE: 373000 897.01 -93.5422 28.1112 -309.896 1313.68 -229.291 23.3421 -299.957 -752.519 PRESSAVG: 373000 506.327 -141.348 33.5263 -141.348 787.057 87.06 36.4218 81.8808 -1325.95 GPRESSAVG: 373000 504.34 -138.879 23.1276 -139.154 796.945 84.7678 47.3941 72.8112 -1323.13 TIMING: 373000 CPU: 8507.38, 0.0227765/step Wall: 8507.38, 0.0227765/step, 35.6009 hours remaining, 175.964844 MB of memory 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 6365.6554 12223.6223 5056.3031 246.1369 -113189.5024 1071.7695 1.1853 0.0000 35261.5787 -52963.2512 308.9400 -88224.8299 -52777.4522 309.1633 -11667.0088 486.0580 454444.6184 -10.8541 -7.2832 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 -7.89758 -12.84 1.96049 0 0 -108.906 PRESSURE: 373100 -11910.7 -136.469 28.1801 -136.469 -11012.2 -121.207 23.4621 -116.652 -13398.1 GPRESSURE: 373100 490.125 -346.403 86.4935 -100.928 947.5 -92.1201 28.5214 -54.6169 -1336.54 PRESSAVG: 373100 574.738 -133.436 45.0458 -133.436 773.086 0.5552 41.3046 2.13351 -1231.02 GPRESSAVG: 373100 584.068 -134.386 49.6271 -135.43 774.725 9.58921 34.2792 14.3663 -1239.44 ENERGY: 373100 6364.5709 12233.6994 5084.5098 261.1017 -113622.0207 1371.2299 0.5869 0.0000 35360.8845 -52945.4377 309.8101 -88306.3221 -52760.0804 310.0888 -12106.9889 33.6965 454328.8463 38.9348 39.7840 SMD 373200 -8.25108 -12.557 2.38381 0 0 -256.313 PRESSURE: 373200 -11756.2 -69.4478 -160.645 -69.4478 -10772.7 -393.819 -164.65 -381.458 -13481.7 GPRESSURE: 373200 625.02 -120.967 -83.2771 -61.5287 1037.56 -264.147 68.1433 -429.169 -1486.35 PRESSAVG: 373200 575.619 -146.101 20.707 -146.101 738.85 -13.5427 18.6663 -5.24446 -1377.7 GPRESSAVG: 373200 574.003 -136.821 24.2503 -155.095 742.659 -8.92982 24.8574 0.167879 -1374.19 ENERGY: 373200 6366.0974 12185.9402 5057.7429 248.7562 -113109.9333 1188.1306 1.0145 0.0000 35146.4677 -52915.7840 307.9315 -88062.2516 -52731.1566 309.5837 -12003.5569 58.7413 455673.2855 -21.0768 -19.1768 SMD 373300 -8.22818 -13.0339 1.96895 0 0 -112.54 PRESSURE: 373300 -11617.9 -318.099 -120.975 -318.099 -11123.1 -181.572 -117.06 -178.427 -13218.8 GPRESSURE: 373300 835.333 -73.7843 29.371 -181.187 884.443 -58.4097 -129.975 -53.9991 -943.844 PRESSAVG: 373300 505.626 -199.382 51.0427 -199.382 719.08 24.0157 51.6018 31.3416 -1259.88 GPRESSAVG: 373300 506.103 -202.538 42.8877 -193.987 727.333 17.8337 50.1724 12.612 -1252.36 ENERGY: 373300 6504.4170 12187.7115 5057.6240 252.0648 -113182.9926 1108.1605 0.5464 0.0000 35078.9188 -52993.5495 307.3397 -88072.4683 -52816.4221 309.0870 -11986.5985 258.6438 454828.9839 -11.7250 -6.3089 SMD 373400 -7.62806 -12.8314 2.14834 0 0 -175.204 PRESSURE: 373400 -12345.3 -621.952 228.06 -621.952 -11285.6 -452.315 239.813 -462.373 -14134.3 GPRESSURE: 373400 393.713 -514.202 189.32 -380.929 411.493 -98.7107 38.6043 -162.137 -1887.11 PRESSAVG: 373400 581.191 -201.163 82.9053 -201.163 620.651 -38.1833 90.2365 -42.2199 -1242.45 GPRESSAVG: 373400 577.216 -205.913 80.9448 -199.865 617.612 -48.1711 87.9938 -40.7526 -1242.4 ENERGY: 373400 6435.8337 12230.2565 5042.5763 237.2327 -113241.0682 1133.1564 1.4579 0.0000 35150.1489 -53010.4059 307.9637 -88160.5548 -52828.5084 309.2659 -12588.3849 -360.6352 455353.3686 -13.5358 -15.8566 SMD 373500 -7.42515 -13.126 2.00592 0 0 -126.077 PRESSURE: 373500 -12172.5 -34.317 101 -34.317 -11767.8 -201.486 126.351 -218.741 -13828.7 GPRESSURE: 373500 535.929 -69.5301 112.614 -211.412 525.527 148.478 -77.9578 -10.4452 -1505.9 PRESSAVG: 373500 564.703 -181.994 237.01 -181.994 684.244 -57.4266 260.175 -72.4104 -1233.77 GPRESSAVG: 373500 566.966 -184.742 242.676 -183.173 679.808 -56.3124 252.65 -68.7124 -1237.77 ENERGY: 373500 6406.8463 12244.3911 5036.8380 250.5790 -113026.4773 952.0727 2.1732 0.0000 35100.1697 -53033.4074 307.5259 -88133.5771 -52858.3549 309.0007 -12589.6646 -148.1473 456233.5779 5.0596 3.0021 SMD 373600 -7.63876 -12.7479 2.09426 0 0 -157.114 PRESSURE: 373600 -11394.1 -237.998 156.508 -237.998 -11551.3 249.673 166.16 251.546 -13838.3 GPRESSURE: 373600 853.474 -427.51 338.924 -349.971 916.607 397.073 223.043 335.603 -1163.32 PRESSAVG: 373600 737.581 -94.157 159.046 -94.157 581.411 2.06519 173.582 -6.09949 -1390.28 GPRESSAVG: 373600 720.591 -88.0556 165.593 -87.9141 594.343 9.56443 180.166 -6.71203 -1387.92 ENERGY: 373600 6352.6420 12149.2185 5003.0289 263.0189 -113101.8970 1139.7057 1.1539 0.0000 35242.2622 -52950.8669 308.7708 -88193.1291 -52766.6887 309.0232 -12261.2407 202.2523 455870.4381 -23.7624 -24.3270 SMD 373700 -7.64204 -12.9736 1.71212 0 0 -24.7068 PRESSURE: 373700 -11723.6 -242.711 122.473 -242.711 -11479.6 92.4715 140.654 97.5726 -13526.6 GPRESSURE: 373700 589.095 -11.2557 -71.7466 21.2383 598.92 -31.3908 -61.3878 150.9 -1417.67 PRESSAVG: 373700 552.595 -124.033 120.854 -124.033 683.354 97.868 135.047 100.424 -1201.53 GPRESSAVG: 373700 556.028 -123.16 116.872 -128.561 678.542 85.3451 127.463 97.2085 -1209.76 ENERGY: 373700 6365.8057 12249.2324 5081.6701 235.5139 -113109.1959 1023.2651 1.4550 0.0000 35294.5788 -52857.6747 309.2291 -88152.2535 -52675.8794 309.8098 -12243.2432 -76.5531 455927.0543 11.4739 8.2702 SMD 373800 -7.38552 -12.9775 1.55751 -0 0 28.6552 PRESSURE: 373800 -11644.7 -81.9158 126.854 -81.9158 -11569.7 -281.514 140.23 -282.201 -13661.9 GPRESSURE: 373800 566.761 -9.32933 -40.7373 -237.583 917.249 -347.672 11.881 -166.814 -1360.87 PRESSAVG: 373800 565.639 -54.3131 203.827 -54.3131 837.211 -67.8707 220.922 -67.026 -1356.56 GPRESSAVG: 373800 571.283 -57.0383 190.191 -59.7631 830.003 -53.4729 241.538 -74.6216 -1348.38 ENERGY: 373800 6529.5666 12200.2145 5056.3423 251.2682 -113467.3268 1278.6168 1.3579 0.0000 35239.4653 -52910.4952 308.7463 -88149.9605 -52727.9880 309.0999 -12292.1096 41.0467 455676.2609 15.4291 17.6356 SMD 373900 -7.45984 -12.9217 1.62041 -0 0 6.45661 PRESSURE: 373900 -11443.2 -202.19 204.722 -202.19 -11475 -2.72249 214.138 -6.25049 -13087.2 GPRESSURE: 373900 757.274 65.9353 123.27 -101.456 765.254 6.49849 137.058 -23.6194 -933.823 PRESSAVG: 373900 681.706 -231.56 55.1662 -231.56 590.245 -87.7863 68.1555 -90.3867 -1263.96 GPRESSAVG: 373900 682.092 -227.059 55.6155 -235.89 585.978 -91.8052 63.0255 -71.986 -1260.99 ENERGY: 373900 6263.0169 12144.0150 5093.5659 257.0938 -113350.0380 1231.0929 0.7452 0.0000 35444.5106 -52915.9976 310.5428 -88360.5082 -52723.4720 309.3299 -12001.7913 196.2349 456078.8682 2.6633 2.3592 SMD 374000 -7.45293 -13.1704 1.69415 0 0 -19.5047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 374000 -11524.7 -414.199 -16.429 -414.199 -11577.3 -185.477 7.88531 -196.404 -13180.8 GPRESSURE: 374000 689.54 -195.876 116.04 -74.3537 634.769 -73.3976 -46.1973 -244.477 -1134.96 PRESSAVG: 374000 549.671 -257.302 52.3017 -257.302 695.777 -88.5778 68.9075 -95.3863 -1189.13 GPRESSAVG: 374000 554.217 -262.668 59.358 -250.337 689.222 -95.7861 64.1875 -97.3553 -1194 TIMING: 374000 CPU: 8530.04, 0.0226626/step Wall: 8530.04, 0.0226627/step, 35.4167 hours remaining, 175.964844 MB of memory 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 6277.0696 12171.0450 5058.3383 257.8797 -113367.3142 1308.6425 1.7379 0.0000 35399.6309 -52892.9703 310.1495 -88292.6013 -52707.5003 309.4305 -12094.2605 63.1155 456388.8919 18.7724 16.4800 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 -7.84032 -13.0751 1.75248 0 0 -40.1164 PRESSURE: 374100 -11340.5 -581.489 185.508 -581.489 -10944.1 170.358 203.619 166.111 -13106.8 GPRESSURE: 374100 833.994 -288.889 106.782 -297.23 1163.89 10.235 97.3462 24.8364 -1097.85 PRESSAVG: 374100 570.123 -196.47 -33.5365 -196.47 714.982 -8.74763 -14.8096 -13.7242 -1287.26 GPRESSAVG: 374100 569.444 -188.885 -33.6333 -200.672 716.714 -0.876745 -11.2896 -14.2876 -1283.84 ENERGY: 374100 6430.7590 12117.1282 5075.5476 245.5128 -113466.1491 1480.7270 2.2599 0.0000 35228.7721 -52885.4425 308.6526 -88114.2147 -52703.7821 310.0319 -11797.1397 300.0135 455714.6960 -0.7192 0.7742 SMD 374200 -7.57176 -13.3062 1.72741 0 0 -31.7559 PRESSURE: 374200 -11442 -173.995 94.2505 -173.995 -11050 -33.7929 118.74 -45.0997 -13391.9 GPRESSURE: 374200 750.004 -150.8 226.28 -128.576 1121.24 -42.6546 44.7229 -193.431 -1321.57 PRESSAVG: 374200 511.713 -225.038 45.5563 -225.038 752.049 -115.046 65.0771 -121.634 -1306.55 GPRESSAVG: 374200 513.08 -234.198 43.1034 -219.898 762.508 -114.397 50.9509 -123.374 -1307.3 ENERGY: 374200 6270.6379 12252.6403 5039.6388 229.0303 -113233.8804 1185.7637 1.9024 0.0000 35408.9876 -52845.2795 310.2315 -88254.2671 -52657.3211 309.3342 -11961.3075 183.2247 455979.8283 -14.2626 -10.5691 SMD 374300 -7.76117 -12.7947 1.94938 0 0 -109.213 PRESSURE: 374300 -12015.9 -275.328 -9.0285 -275.328 -11889.3 -191.601 16.7881 -203.262 -14388.4 GPRESSURE: 374300 73.7557 -240.455 61.6528 -256.551 152.7 -141.288 304.162 -313.787 -2041.95 PRESSAVG: 374300 675.11 -221.656 -19.9428 -221.656 700.886 -40.6733 6.64058 -50.0013 -1401.85 GPRESSAVG: 374300 671.282 -225.846 -10.2898 -207.698 694.347 -50.719 2.80867 -53.5296 -1398.63 ENERGY: 374300 6386.3320 12168.0134 5044.7000 240.6477 -112882.7716 925.1325 2.9990 0.0000 35275.9039 -52839.0430 309.0655 -88114.9470 -52656.6458 310.1145 -12764.5452 -605.1662 455653.5911 -8.6170 -10.9993 SMD 374400 -7.99138 -12.9069 2.03199 0 0 -138.261 PRESSURE: 374400 -11306.1 -417.45 257.88 -417.45 -11294.7 -294.262 271.961 -294.1 -13611.9 GPRESSURE: 374400 872.463 -193.061 280.522 -187.645 573.586 -198.382 141.578 -119.504 -1520.2 PRESSAVG: 374400 655.411 -223.918 20.9042 -223.918 821.077 -15.5161 40.2271 -19.9746 -1421.96 GPRESSAVG: 374400 648.285 -218.188 22.9097 -234.259 819.773 -2.57082 41.9363 -16.0837 -1423.37 ENERGY: 374400 6413.9198 12169.7034 5036.6272 243.8798 -112976.8353 1011.5446 1.4188 0.0000 35228.3166 -52871.4251 308.6486 -88099.7417 -52691.9687 309.8826 -12070.8814 -24.7170 455991.1198 18.1745 14.8945 SMD 374500 -7.34922 -13.1183 2.16901 0 0 -186.207 PRESSURE: 374500 -11347.7 -508.908 145.469 -508.908 -11125.2 383.058 164.052 383.186 -13501.2 GPRESSURE: 374500 882.616 -62.2261 30.1757 -92.4094 1022.66 293.539 176.134 210.264 -1142.79 PRESSAVG: 374500 683.668 -212.21 46.2813 -212.21 797.896 56.518 58.9258 62.1784 -1390.33 GPRESSAVG: 374500 682.321 -212.034 25.2577 -211.799 796.007 57.892 64.0358 59.0705 -1388.25 ENERGY: 374500 6347.2219 12212.3332 5057.0578 245.6346 -113250.6443 1172.0226 1.0127 0.0000 35281.4198 -52933.9418 309.1139 -88215.3616 -52750.2629 309.5851 -11991.3391 254.1606 455636.9971 30.4126 30.0264 SMD 374600 -7.56474 -12.9176 2.31207 0 0 -236.254 PRESSURE: 374600 -11314.3 -681.781 388.916 -681.781 -11213.8 -70.1645 396.042 -66.8715 -13677.2 GPRESSURE: 374600 766.651 -338.607 277.534 -522.93 1054.83 -34.4217 348.534 -225.177 -1108.83 PRESSAVG: 374600 633.109 -247.663 131.469 -247.663 753.076 131.149 141.18 136.518 -1513.81 GPRESSAVG: 374600 631.561 -249.735 151.2 -254.985 762.114 118.925 130.981 141.723 -1514.44 ENERGY: 374600 6355.3258 12242.4587 5037.4346 257.4182 -113247.4677 1227.8750 1.4962 0.0000 35236.3469 -52889.1123 308.7190 -88125.4592 -52704.0945 310.0104 -12068.4636 237.5516 455673.6178 -42.5428 -40.2542 SMD 374700 -7.66574 -12.9394 2.06897 0 0 -152.149 PRESSURE: 374700 -11331.4 -77.3522 -15.0513 -77.3522 -10926.5 -11.3978 -12.9682 -15.1993 -14097.6 GPRESSURE: 374700 448.668 -44.7955 18.417 -84.2241 977.561 -167.886 122.003 186.527 -1635.77 PRESSAVG: 374700 558.606 -264.746 84.9818 -264.746 723.495 2.32886 90.438 2.53421 -1251.73 GPRESSAVG: 374700 561.71 -271.223 73.848 -264.328 712.009 1.38022 100.527 -1.13481 -1254.26 ENERGY: 374700 6434.8417 12214.8123 5069.7702 253.3410 -113056.7503 857.6593 1.5281 0.0000 35405.5691 -52819.2286 310.2016 -88224.7978 -52635.0434 309.4525 -12118.5193 -69.8467 455825.6236 10.1220 6.4854 SMD 374800 -7.75779 -13.1489 2.25466 0 0 -217.002 PRESSURE: 374800 -10656.7 -666.687 -145.66 -666.687 -10968.6 -136.799 -151.083 -133.019 -13468.7 GPRESSURE: 374800 1319.16 -538.922 -7.30907 -418.786 1031.59 -171.762 -93.0503 -189.156 -1275.66 PRESSAVG: 374800 674.896 -207.443 16.6174 -207.443 748.225 11.0429 13.8059 11.6 -1517.6 GPRESSAVG: 374800 676.844 -203.074 24.4556 -202.268 758.119 10.033 15.3068 22.7005 -1516.65 ENERGY: 374800 6398.9561 12225.5423 5050.2649 233.4117 -112993.2895 1009.4419 2.1445 0.0000 35279.8328 -52793.6952 309.1000 -88073.5281 -52611.6947 309.6477 -11698.0251 358.3615 455437.7177 -31.4916 -27.2280 SMD 374900 -7.77329 -13.1015 2.2416 0 0 -212.815 PRESSURE: 374900 -11760.7 -12.9826 4.9895 -12.9826 -11553.4 -213.819 7.09436 -210.036 -13556.3 GPRESSURE: 374900 301.271 165.406 21.4291 -38.9394 417.079 -66.832 31.8712 -155.577 -1217.68 PRESSAVG: 374900 736.151 -210.09 0.58035 -210.09 735.321 -6.36863 -2.45843 -2.72591 -1521.13 GPRESSAVG: 374900 738.253 -210.24 0.903823 -211.022 737.657 4.10388 -1.72189 -1.88606 -1523.18 ENERGY: 374900 6445.2519 12205.6053 5000.9652 241.7364 -113094.1746 1091.7877 1.7890 0.0000 35368.1563 -52738.8828 309.8738 -88107.0391 -52558.3958 309.6371 -12290.1272 -166.4424 456507.7392 -16.5537 -15.7577 SMD 375000 -7.56366 -13.1565 2.18081 0 0 -192.043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 375000 -11389.6 -179.848 147.724 -179.848 -11081.7 237.929 154.093 237.839 -13644.4 GPRESSURE: 375000 494.453 -27.3975 85.2234 -77.581 825.12 250.704 30.8493 166.89 -1183.11 PRESSAVG: 375000 623.359 -146.856 44.7545 -146.856 739.437 42.942 48.4848 42.846 -1373.54 GPRESSAVG: 375000 619.848 -137.52 34.4794 -149.72 739.828 42.3345 45.6382 30.2829 -1375.31 TIMING: 375000 CPU: 8552.76, 0.0227192/step Wall: 8552.76, 0.0227192/step, 35.4987 hours remaining, 175.964844 MB of memory 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 6312.9864 12319.9894 4995.9580 242.7341 -113125.4233 1048.8876 1.7817 0.0000 35391.1572 -52811.9290 310.0753 -88203.0862 -52621.3590 310.0301 -12038.5638 45.4866 456903.0829 -3.5808 -5.2119 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 -7.28074 -13.001 1.9676 0 0 -118.323 PRESSURE: 375100 -11711.6 -198.972 37.1824 -198.972 -11226 -143.27 45.5547 -155.311 -13544.4 GPRESSURE: 375100 437.058 -245.72 57.2626 -273.715 725.228 130.093 107.263 189.859 -1375.55 PRESSAVG: 375100 602.244 -11.9642 158.804 -11.9642 863.035 4.36794 168.471 -4.92718 -1416.06 GPRESSAVG: 375100 607.744 -24.5461 161.799 0.315089 860.513 0.688756 177.306 -1.26257 -1419.54 ENERGY: 375100 6343.7348 12356.2870 5013.9368 256.2670 -113150.7287 1153.5930 1.9580 0.0000 35265.6900 -52759.2620 308.9760 -88024.9520 -52570.9563 310.2803 -12160.6482 -71.0896 456835.4066 16.4055 16.2379 SMD 375200 -7.62979 -13.3506 1.62761 0 0 -0.560343 PRESSURE: 375200 -11059.8 -103.13 228.863 -103.13 -11554.7 67.9906 233.176 56.36 -13497.7 GPRESSURE: 375200 799.711 -117.554 230.094 -137.506 718.118 192.441 79.2296 -25.4654 -1368.51 PRESSAVG: 375200 547.267 -25.5562 61.3183 -25.5562 726.231 50.512 68.4353 40.4696 -1417.84 GPRESSAVG: 375200 542.094 -20.4322 61.7165 -43.3249 726.31 53.0215 58.2931 46.1345 -1406.31 ENERGY: 375200 6386.8918 12251.3285 5015.5804 246.8235 -113153.7286 1106.9019 1.2857 0.0000 35350.3841 -52794.5326 309.7181 -88144.9166 -52604.2412 309.9187 -12037.4153 49.7726 456032.6051 -48.1134 -45.9681 SMD 375300 -7.94007 -13.3354 1.84348 0 0 -75.8986 PRESSURE: 375300 -11162.1 -313.653 712.463 -313.653 -11051.7 96.7273 716.138 91.1109 -13569.7 GPRESSURE: 375300 966.591 -320.07 343.618 -208.434 1074.88 -98.1022 336.956 170.749 -1333.11 PRESSAVG: 375300 642.945 -57.5457 162.232 -57.5457 806.025 -5.96117 170.263 -13.5 -1301.03 GPRESSAVG: 375300 648.933 -62.2056 166.89 -51.7056 802.69 -8.87723 167.81 -16.6022 -1301.54 ENERGY: 375300 6413.9658 12297.3902 4970.1936 238.1004 -113229.1437 1215.9773 1.5122 0.0000 35433.9317 -52658.0725 310.4501 -88092.0042 -52476.9069 310.8112 -11927.8321 236.1189 455020.8142 49.3147 50.0282 SMD 375400 -7.38122 -13.3232 1.4951 -0 0 44.7802 PRESSURE: 375400 -12355.9 -26.8252 245.739 -26.8252 -12120 -250.059 262.683 -255.155 -13888.3 GPRESSURE: 375400 89.259 -62.0458 111.026 -108.854 220.317 -122.272 -87.8085 -236.433 -1583.67 PRESSAVG: 375400 580.626 -83.8995 96.7085 -83.8995 678.398 -121.53 102.154 -124.09 -1313.77 GPRESSAVG: 375400 583.935 -78.9395 100.414 -87.1229 686.175 -126.542 100.615 -126.918 -1320.4 ENERGY: 375400 6508.2870 12369.1607 5045.5407 259.1211 -112866.5093 887.0309 1.0956 0.0000 35253.0160 -52543.2574 308.8650 -87796.2734 -52363.5599 310.2989 -12788.0616 -424.6993 456787.2348 -18.2483 -16.7633 SMD 375500 -7.86424 -12.9406 1.49328 -0 0 45.0652 PRESSURE: 375500 -11661.5 -52.6096 213.791 -52.6096 -11496.2 -149.443 223.335 -156.23 -13147.6 GPRESSURE: 375500 739.064 -189.549 62.5067 -133.35 982.637 -68.0337 -6.7884 -237.719 -1031.38 PRESSAVG: 375500 557.034 -85.5026 194.735 -85.5026 714.499 -79.0862 206.348 -81.8081 -1208.8 GPRESSAVG: 375500 549.258 -85.8834 201.829 -79.1186 712.425 -73.3716 203.02 -76.1196 -1206.02 ENERGY: 375500 6405.7930 12470.3298 4974.9869 218.9552 -113091.5820 1201.8340 1.8615 0.0000 35215.4748 -52602.3467 308.5361 -87817.8215 -52421.3435 310.6874 -12101.7543 230.1059 456277.7337 20.9104 18.5557 SMD 375600 -8.05141 -12.9644 1.55359 -0 0 23.7661 PRESSURE: 375600 -11748.6 28.4259 -259.062 28.4259 -11818.9 17.7464 -247.419 3.27842 -13780.2 GPRESSURE: 375600 631.369 -31.2289 -195.998 -41.8551 356.489 -80.7786 -157.072 -138.883 -1660.74 PRESSAVG: 375600 650.036 -115.659 178.48 -115.659 573.694 -79.2138 187.223 -91.1274 -1155.65 GPRESSAVG: 375600 638.18 -112.259 170.989 -120.856 568.091 -82.183 202.596 -97.3264 -1160.89 ENERGY: 375600 6364.9711 12280.7413 5025.5669 268.6315 -112871.2191 908.4757 3.8939 0.0000 35346.2623 -52672.6765 309.6820 -88018.9388 -52484.8761 310.4031 -12449.2294 -224.2944 456801.8759 22.6941 15.1266 SMD 375700 -7.46937 -13.5242 1.53693 -0 0 29.2047 PRESSURE: 375700 -12048.3 198.774 -115.715 198.774 -10909.4 -388.32 -103.864 -405.501 -13858.7 GPRESSURE: 375700 324.871 93.8213 -12.1692 119.512 1045.28 -146.065 135.409 -344.045 -1494.96 PRESSAVG: 375700 552.136 23.0492 204.945 23.0492 697.571 -54.7171 214.565 -67.7817 -1307 GPRESSAVG: 375700 557.137 25.749 199.462 30.0252 696.144 -53.9084 216.462 -70.2775 -1302.49 ENERGY: 375700 6407.4778 12195.2065 4945.4620 260.4978 -112857.5811 1078.5815 3.5327 0.0000 35295.6774 -52671.1455 309.2388 -87966.8229 -52487.8495 310.0904 -12272.1421 -41.6021 456612.5180 -19.0977 -16.4024 SMD 375800 -7.7759 -13.1678 1.82313 0 0 -70.5657 PRESSURE: 375800 -11765.4 264.927 -200.688 264.927 -11416.8 -25.5888 -204.585 -22.7067 -13623 GPRESSURE: 375800 473.988 -12.7411 54.9536 112.011 483.475 -322.357 -63.0863 -46.4786 -1627.18 PRESSAVG: 375800 544.788 -2.98832 119.87 -2.98832 728.504 -64.8368 119.724 -66.6897 -1219.99 GPRESSAVG: 375800 544.1 -13.0529 118.401 9.98118 732.715 -57.894 113.969 -75.3219 -1218.19 ENERGY: 375800 6397.1439 12182.7230 5032.6663 257.1052 -112812.2412 850.3361 2.1974 0.0000 35400.7323 -52689.3371 310.1592 -88090.0694 -52500.7512 309.9265 -12268.3989 -223.2397 457024.5035 17.7657 19.5420 SMD 375900 -7.73035 -13.3123 1.52483 -0 0 32.7127 PRESSURE: 375900 -11980.7 127.474 19.6546 127.474 -11599.3 210.927 12.6075 219.337 -13479.4 GPRESSURE: 375900 462.582 -45.0911 -5.02561 280.619 571.24 126.52 83.6574 66.4263 -1407.74 PRESSAVG: 375900 548.091 -62.9642 92.6507 -62.9642 708.707 0.253812 85.5291 7.72628 -1265.21 GPRESSAVG: 375900 551.466 -50.6644 91.974 -84.1086 701.364 -9.50924 91.937 29.0256 -1260.5 ENERGY: 375900 6375.2050 12241.3516 4978.9023 257.1331 -113123.9007 1128.9544 1.9711 0.0000 35389.6276 -52750.7557 310.0619 -88140.3833 -52563.5929 309.7541 -12353.1314 -124.6411 456165.7988 -2.8056 -2.5564 SMD 376000 -7.58148 -13.3654 1.90712 0 0 -100.441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 376000 -11208.7 -195.119 228.034 -195.119 -11256.6 603.558 222.838 607.655 -13149.1 GPRESSURE: 376000 893.084 -22.7709 249.016 -35.1133 901.164 346.66 56.1001 360.172 -1258.53 PRESSAVG: 376000 543.601 -22.5398 238.153 -22.5398 694.684 -15.9767 231.396 -10.5963 -1335.5 GPRESSAVG: 376000 544.94 -31.9678 247.157 -8.08551 700.205 -17.7883 217.87 -22.394 -1342.24 TIMING: 376000 CPU: 8575.58, 0.0228231/step Wall: 8575.58, 0.0228231/step, 35.6547 hours remaining, 175.964844 MB of memory 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 6376.9222 12359.0608 5015.1705 250.3963 -113500.7406 1388.2883 2.0469 0.0000 35343.1817 -52765.6738 309.6550 -88108.8554 -52579.5013 310.1961 -11871.4682 178.5718 455965.2623 -32.4056 -32.3652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 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 SMD 376100 -7.74728 -13.3679 1.93214 0 0 -109.479 PRESSURE: 376100 -11714.7 43.5793 399.451 43.5793 -11718.6 85.3664 398.296 74.0984 -13659.9 GPRESSURE: 376100 439.717 176.628 328.463 246.439 267.329 200.102 224.733 20.287 -1735.77 PRESSAVG: 376100 627.058 -64.9876 200.653 -64.9876 780.319 70.8111 199.414 68.1271 -1337.26 GPRESSAVG: 376100 623.654 -55.1034 190.356 -71.8222 777.559 69.3566 200.258 75.8996 -1335.59 ENERGY: 376100 6442.9078 12266.6725 5045.4151 243.6391 -113070.3629 1048.4253 2.3272 0.0000 35274.4360 -52746.5400 309.0527 -88020.9759 -52563.4997 309.6177 -12364.3748 -342.9091 456792.6076 23.3706 21.8734 SMD 376200 -7.69031 -13.6354 2.12458 0 0 -176.679 PRESSURE: 376200 -11183.2 -79.5547 123.826 -79.5547 -11056.3 173.46 140.103 161.973 -13305.3 GPRESSURE: 376200 821.65 -118.287 116.29 54.6559 749.606 225.177 214.531 98.9569 -1400.61 PRESSAVG: 376200 544.937 -18.7631 80.6337 -18.7631 703.451 22.7787 86.6937 15.474 -1365.63 GPRESSAVG: 376200 540.279 -22.328 81.5133 -24.8264 712.489 33.838 92.4104 10.2476 -1367.08 ENERGY: 376200 6337.1817 12410.2212 5003.4108 253.3402 -113343.7748 1181.1520 2.2017 0.0000 35368.1185 -52788.1486 309.8735 -88156.2672 -52592.7464 310.9200 -11848.2881 56.8809 456048.6846 -39.0812 -38.1054 LDB: ============= START OF LOAD BALANCING ============== 8588.86 LDB: ============== END OF LOAD BALANCING =============== 8588.86 SMD 376300 -7.56834 -13.3527 1.53156 -0 0 28.9868 PRESSURE: 376300 -10920.9 -188.899 334.364 -188.899 -11033.5 75.2501 343.478 68.6745 -13229.9 GPRESSURE: 376300 864.623 -338.026 244.526 -309.018 672.262 -1.25223 46.6764 165.621 -1421.03 PRESSAVG: 376300 603.308 -125.03 76.572 -125.03 740.211 80.4994 85.9569 75.6811 -1416.14 GPRESSAVG: 376300 610.415 -124.693 79.9532 -119.33 734.753 82.0954 77.9183 67.5904 -1414.4 ENERGY: 376300 6417.6916 12180.1123 5019.3332 230.6761 -113229.6020 1236.4376 2.2308 0.0000 35352.6335 -52790.4868 309.7378 -88143.1203 -52603.5632 310.4018 -11728.0936 38.6169 456130.6310 -24.2052 -23.0789 LDB: ============= START OF LOAD BALANCING ============== 8591.15 LDB: TIME 8591.15 LOAD: AVG 1.56749 MAX 1.61933 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28674 LDB: TIME 8591.15 LOAD: AVG 1.56749 MAX 1.61933 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28674 LDB: ============== END OF LOAD BALANCING =============== 8591.15 SMD 376400 -7.73588 -13.5569 2.2072 0 0 -206.073 PRESSURE: 376400 -10837.7 245.766 223.858 245.766 -11139.4 -161.401 231.56 -171.205 -13021.3 GPRESSURE: 376400 1162.18 21.9137 -124.317 90.0881 1041.55 24.9756 96.2213 -158.568 -817.581 PRESSAVG: 376400 630.529 -73.6884 182.746 -73.6884 680.012 123.285 190.468 112.445 -1285.62 GPRESSAVG: 376400 632.087 -80.719 181.49 -76.4574 681.734 121.935 195.282 123.274 -1285.18 ENERGY: 376400 6328.9836 12322.8840 4987.2896 247.0483 -113347.8687 1385.9919 1.3078 0.0000 35293.2892 -52781.0742 309.2178 -88074.3635 -52594.3295 309.8202 -11666.1237 462.0526 455964.9563 8.3078 9.5459 SMD 376500 -7.68706 -13.4479 1.62322 0 0 -3.5494 PRESSURE: 376500 -11128.9 -92.823 123.07 -92.823 -11711.8 111.187 134.736 102.791 -13584.4 GPRESSURE: 376500 930.494 30.896 -171.247 156.342 773.257 138.302 74.7192 200.93 -1311.45 PRESSAVG: 376500 665.431 -54.0072 87.6912 -54.0072 617.885 108.23 98.3727 99.4695 -1255.72 GPRESSAVG: 376500 668.705 -53.5306 89.9622 -42.9223 619.242 112.479 104.832 91.4505 -1256.39 ENERGY: 376500 6457.5752 12333.2155 5011.9389 257.8434 -113550.5659 1446.1760 1.6668 0.0000 35262.4171 -52779.7331 308.9474 -88042.1501 -52597.6163 310.3240 -12141.7331 130.7664 456695.3244 9.2000 10.5192 SMD 376600 -7.62446 -13.1401 1.70468 0 0 -32.1977 PRESSURE: 376600 -11423.3 64.5749 115.955 64.5749 -12220.8 204.155 126.392 198.276 -13838.7 GPRESSURE: 376600 582.13 -8.77451 -48.983 74.6796 149.611 145.698 33.0274 195.21 -1596.34 PRESSAVG: 376600 755.806 -76.9015 27.7714 -76.9015 571.399 134.985 37.9183 129.896 -1247.58 GPRESSAVG: 376600 756.309 -77.9457 31.2825 -76.9252 564.858 122.402 29.8128 126.144 -1244.97 ENERGY: 376600 6445.2288 12140.2272 4999.6165 246.7179 -113042.8915 1029.2960 2.4602 0.0000 35375.4542 -52803.8907 309.9377 -88179.3449 -52616.5774 310.4827 -12494.2518 -288.1986 456434.9485 26.5418 25.4006 SMD 376700 -7.7393 -13.3629 1.77928 0 0 -58.4579 PRESSURE: 376700 -11365.2 108.926 79.2007 108.926 -11907.6 378.878 92.2883 378.92 -13411.4 GPRESSURE: 376700 750.704 99.2108 65.3924 68.9467 420.114 372.807 153.777 363.386 -1326.08 PRESSAVG: 376700 675.397 123.749 35.5526 123.749 541.008 175.18 46.1236 168.958 -1263.19 GPRESSAVG: 376700 675.399 127.138 32.7475 116.52 545.066 178.226 58.4756 171.479 -1265.87 ENERGY: 376700 6380.3441 12329.1125 5035.5027 253.5779 -113063.0156 997.0531 1.7559 0.0000 35249.8071 -52815.8624 308.8369 -88065.6695 -52630.4723 310.0252 -12228.0800 -51.7544 456848.3847 -15.5944 -15.1366 SMD 376800 -8.1247 -13.226 2.57895 0 0 -336.608 PRESSURE: 376800 -11896.7 155.843 62.4575 155.843 -11742.1 418.079 66.2765 436.17 -14009.6 GPRESSURE: 376800 211.149 241.783 165.035 333.019 740.356 280.37 122.235 271.064 -1798.48 PRESSAVG: 376800 575.027 -36.2275 88.781 -36.2275 684.391 165.76 96.9326 172.749 -1220.47 GPRESSAVG: 376800 565.813 -41.9596 80.8942 -30.7301 693.354 167.799 86.6838 169.164 -1225.22 ENERGY: 376800 6400.8480 12288.9035 4998.3844 275.9170 -113055.1015 1049.6794 1.5114 0.0000 35186.8830 -52852.9748 308.2856 -88039.8578 -52667.1871 310.0553 -12549.4689 -282.3246 456902.1374 12.9840 11.3157 SMD 376900 -7.73845 -13.5118 2.4329 0 0 -286.217 PRESSURE: 376900 -11976.5 -29.3351 -149.012 -29.3351 -11663.4 88.2113 -147.89 86.5617 -13269.6 GPRESSURE: 376900 293.783 -49.4717 -4.29492 -90.1707 631.101 147.812 -121.763 -105.452 -1436.04 PRESSAVG: 376900 680.231 27.6474 90.0393 27.6474 625.609 183.727 91.6028 193.594 -1300.89 GPRESSAVG: 376900 677.018 34.209 86.775 22.837 622.484 192.928 101.223 195.774 -1306.08 ENERGY: 376900 6346.8945 12261.0933 5005.3564 253.4003 -112862.9425 907.7629 0.6338 0.0000 35167.5965 -52920.2049 308.1166 -88087.8013 -52731.5602 309.5226 -12303.1693 -170.3859 457089.5863 1.6499 -2.1916 SMD 377000 -7.9339 -13.449 2.03193 0 0 -147.27 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 377000 -11558.9 142.426 47.702 142.426 -10893.9 410.672 48.044 403.035 -12652.5 GPRESSURE: 377000 673.831 -166.947 123.69 74.8564 1201.7 74.9246 -174.718 253.453 -517.788 PRESSAVG: 377000 573.157 -27.9867 45.4375 -27.9867 635.394 66.0748 47.6081 53.1042 -1268.32 GPRESSAVG: 377000 571.372 -24.4406 66.7804 -24.2606 622.041 62.25 35.4833 56.5523 -1259.44 TIMING: 377000 CPU: 8598.46, 0.0228797/step Wall: 8598.46, 0.0228797/step, 35.7367 hours remaining, 175.964844 MB of memory 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 6323.3084 12288.6273 5008.5026 231.7824 -113487.6254 1393.7463 0.8024 0.0000 35308.8402 -52932.0158 309.3541 -88240.8560 -52744.3405 309.0962 -11701.7704 452.5825 455616.9654 -19.9219 -22.0083 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 -7.79684 -13.1052 1.68108 0 0 -25.7336 PRESSURE: 377100 -11357.6 -279.955 -113.094 -279.955 -11801.4 220.566 -115.3 214.596 -12950.9 GPRESSURE: 377100 535.495 -226.519 -151.21 -163.35 443.248 10.0847 -192.002 71.7819 -1135.74 PRESSAVG: 377100 513.489 -29.0281 72.6517 -29.0281 666.698 62.062 73.6875 53.7548 -1171.53 GPRESSAVG: 377100 517.63 -38.8899 58.0405 -30.8625 676.948 53.9135 75.547 60.7867 -1171.96 ENERGY: 377100 6380.5350 12175.6211 5039.2966 229.3724 -112979.4008 904.6424 0.9153 0.0000 35294.3218 -52954.6962 309.2269 -88249.0180 -52771.6601 309.7039 -12036.6432 -52.3334 455887.1792 2.8850 7.5392 SMD 377200 -7.74075 -13.3238 1.88328 0 0 -96.3272 PRESSURE: 377200 -11089 -64.7732 182.033 -64.7732 -11317.6 48.5267 180.541 46.1302 -13210.1 GPRESSURE: 377200 639.238 -104.904 235.813 10.9083 755.75 172.613 136.972 25.838 -1176.68 PRESSAVG: 377200 632.955 -22.4411 61.5112 -22.4411 715.709 36.7021 60.4466 32.3544 -1276.64 GPRESSAVG: 377200 638.051 -16.5118 67.5148 -25.12 715.759 34.0913 56.853 36.7312 -1276.79 ENERGY: 377200 6348.5141 12281.9165 5029.7686 255.5539 -113406.5421 1122.8527 1.0657 0.0000 35420.9965 -52945.8741 310.3367 -88366.8706 -52764.5143 310.0385 -11872.2131 72.7702 455407.3805 24.0067 25.6750 SMD 377300 -7.46246 -12.9345 2.034 0 0 -149.031 PRESSURE: 377300 -11397.8 38.3506 576.619 38.3506 -10995.6 426.524 578.539 421.196 -13480.2 GPRESSURE: 377300 619.8 -85.3911 478.069 35.7282 870.172 291.536 439.227 306.229 -1171.65 PRESSAVG: 377300 589.202 -124.029 17.8596 -124.029 799.638 49.6489 18.3939 46.7665 -1411.43 GPRESSAVG: 377300 601.131 -122.992 3.82589 -119.36 797.011 57.9777 23.4812 25.6843 -1405.15 ENERGY: 377300 6343.2227 12227.0336 4996.4682 237.1289 -112869.0111 917.7496 1.2768 0.0000 35254.2034 -52891.9279 308.8754 -88146.1313 -52707.2062 309.9396 -11957.8672 106.1073 455719.6273 -7.5291 -2.3348 SMD 377400 -7.67869 -13.2749 2.13126 0 0 -183.168 PRESSURE: 377400 -11635.7 -82.8258 166.15 -82.8258 -12019.4 303.174 175.808 296.606 -14368 GPRESSURE: 377400 49.1967 -33.4357 113.955 -94.4256 8.19628 80.8824 78.4233 134.601 -2216.61 PRESSAVG: 377400 717.52 -3.95501 152.414 -3.95501 730.699 202.077 159.246 191.278 -1452.73 GPRESSAVG: 377400 716.517 4.19599 163.164 -4.97318 728.574 194.757 165.233 196.611 -1455.23 ENERGY: 377400 6380.8680 12265.0695 5042.1208 233.7902 -112610.7413 629.6164 1.0153 0.0000 35181.8814 -52876.3796 308.2418 -88058.2610 -52681.2536 309.5747 -12674.3779 -719.7383 456167.8140 -1.5027 -3.3813 SMD 377500 -8.49091 -12.7976 1.94981 0 0 -120.481 PRESSURE: 377500 -12156.5 90.32 -56.2989 90.32 -12245 424.755 -40.6377 422.699 -14137.4 GPRESSURE: 377500 417.452 148.204 -117.777 56.0342 -57.7865 172.097 -40.8759 355.412 -1899.09 PRESSAVG: 377500 671.997 -71.449 74.3043 -71.449 647.314 171.409 83.6718 167.497 -1294 GPRESSAVG: 377500 665.217 -83.8032 72.8091 -68.8699 649.234 174.243 81.9303 161.165 -1294.2 ENERGY: 377500 6558.5102 12143.6578 4946.9853 263.7549 -112913.8010 852.3354 2.3483 0.0000 35333.0159 -52813.1931 309.5659 -88146.2089 -52631.8148 310.3432 -12846.2941 -513.1409 456328.9744 8.4379 6.7503 SMD 377600 -8.22596 -12.9226 2.00132 0 0 -138.721 PRESSURE: 377600 -11314.3 -282.138 155.284 -282.138 -11318.3 637.873 175.113 639.076 -13339.9 GPRESSURE: 377600 878.694 -227.317 10.1718 -196.817 702.888 207.745 -3.458 602.401 -1271.1 PRESSAVG: 377600 627.326 -57.462 72.5878 -57.462 660.455 170.738 88.5448 166.137 -1262.93 GPRESSAVG: 377600 623.737 -51.0304 78.6299 -72.1536 659.708 173.349 74.7333 177.152 -1268.63 ENERGY: 377600 6361.3941 12369.4779 5036.1119 262.2248 -113050.8212 990.8180 3.1295 0.0000 35262.8300 -52764.8351 308.9510 -88027.6651 -52574.1185 309.9736 -11990.8374 103.4953 456147.7685 8.2829 4.9383 SMD 377700 -7.75809 -13.1614 2.14394 0 0 -188.614 PRESSURE: 377700 -11497.5 -540.818 -368.985 -540.818 -11419.4 101.831 -358.201 93.1576 -13096.5 GPRESSURE: 377700 657.92 -274.082 -160.745 -229.303 687.913 220.468 -277.683 41.7102 -1150.97 PRESSAVG: 377700 714.767 -204.56 61.5881 -204.56 648.601 107.599 75.7394 101.046 -1410.89 GPRESSAVG: 377700 710.552 -194.37 55.5774 -197.851 648.897 111.907 86.6381 99.2782 -1410.37 ENERGY: 377700 6399.7337 12298.3536 5013.5171 269.0542 -112875.6286 944.8063 1.3173 0.0000 35222.5744 -52726.2720 308.5983 -87948.8464 -52539.9083 309.7120 -12004.4719 64.9541 455527.7692 -15.8411 -16.9752 SMD 377800 -7.63823 -13.1738 1.93509 0 0 -116.41 PRESSURE: 377800 -11504.2 -291.317 -413.605 -291.317 -11063.6 30.1567 -405.812 23.358 -12580.7 GPRESSURE: 377800 700.929 -92.2158 -310.988 41.304 994.732 111.327 -311.076 129.722 -615.328 PRESSAVG: 377800 525.895 -96.2437 42.0161 -96.2437 657.354 31.9555 56.9644 19.742 -1224.99 GPRESSAVG: 377800 529.252 -115.608 32.8978 -88.1249 665.207 26.9157 66.4128 26.2055 -1226.14 ENERGY: 377800 6364.6129 12300.1420 5057.7286 243.0568 -113204.2938 1189.1931 0.6188 0.0000 35252.6128 -52796.3288 308.8615 -88048.9416 -52609.8898 309.1578 -11716.1492 360.1108 454926.0221 -13.9142 -10.5597 SMD 377900 -7.73712 -13.242 1.87833 0 0 -97.0363 PRESSURE: 377900 -11583.8 -214.295 -373.166 -214.295 -11674.6 182.269 -363.579 184.616 -13749.4 GPRESSURE: 377900 414.192 -146.107 -135.148 -334.173 512.848 80.6513 -180.062 146.136 -1356 PRESSAVG: 377900 584.78 -152.738 -14.4318 -152.738 735.764 14.2436 -4.78629 12.5809 -1268.07 GPRESSAVG: 377900 577.809 -148.947 -10.1289 -157.046 733.251 16.5528 -17.1451 0.66004 -1258.02 ENERGY: 377900 6507.5624 12281.7973 5001.2435 254.6615 -112728.6450 713.8818 0.8744 0.0000 35122.0439 -52846.5803 307.7175 -87968.6242 -52655.2304 309.0519 -12335.9204 -142.9871 455493.3401 17.4922 17.6804 SMD 378000 -7.57796 -13.077 2.01595 0 0 -145.193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 378000 -11865 60.9438 -356.13 60.9438 -11661.4 -46.4094 -342.84 -35.579 -13800 GPRESSURE: 378000 137.299 -102.461 -248.088 120.843 564.648 -125.52 -127.982 -77.8135 -1353.75 PRESSAVG: 378000 511.952 -106.513 -95.1366 -106.513 761.146 80.1295 -81.7003 84.1678 -1278.77 GPRESSAVG: 378000 515.272 -100.899 -85.5591 -111.973 758.693 74.3385 -79.5611 87.3912 -1280.51 TIMING: 378000 CPU: 8621.3, 0.0228372/step Wall: 8621.3, 0.0228372/step, 35.6641 hours remaining, 175.964844 MB of memory 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 6450.6489 12220.3120 5077.6168 251.5693 -112836.2876 836.3665 1.0842 0.0000 35223.7352 -52774.9548 308.6085 -87998.6899 -52591.7590 308.9923 -12442.1524 -217.2665 455372.6354 -1.8923 -2.1806 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 -7.91087 -13.0847 2.23286 0 0 -220.895 PRESSURE: 378100 -12089.3 -60.2475 296.429 -60.2475 -11377.9 -48.9778 310.778 -34.979 -13560.8 GPRESSURE: 378100 245.7 -121.433 303.192 -381.807 685.407 -216.245 392.741 28.4055 -1224.14 PRESSAVG: 378100 477.124 -94.2576 -6.71247 -94.2576 822.753 65.798 7.42471 77.1565 -1335.46 GPRESSAVG: 378100 481.242 -103.761 -16.6099 -93.3392 824.87 72.8582 18.3032 81.9051 -1339.23 ENERGY: 378100 6526.8423 12179.8489 5007.0602 259.4106 -112780.8941 908.4505 1.0762 0.0000 35169.9003 -52728.3050 308.1368 -87898.2053 -52549.5303 309.3589 -12342.6517 -97.6770 455587.9122 -11.8627 -11.0380 SMD 378200 -7.69472 -13.3933 2.37617 0 0 -271.026 PRESSURE: 378200 -11936.7 -44.199 -394.509 -44.199 -11948.3 273.735 -375.715 271.97 -13891.7 GPRESSURE: 378200 255.298 -113.781 -324.803 -123.256 203.795 290.599 -257.048 219.531 -1807.18 PRESSAVG: 378200 571.681 -260.218 -149.108 -260.218 793.712 75.5868 -136.474 87.4013 -1314.18 GPRESSAVG: 378200 573.362 -249.597 -142.311 -252.476 788.564 72.6689 -140.516 89.665 -1324.84 ENERGY: 378200 6397.8593 12215.8671 5020.0729 254.7765 -112560.2130 778.6552 0.7022 0.0000 35147.5483 -52744.7315 307.9410 -87892.2798 -52561.4299 308.9556 -12592.2628 -449.3622 456395.8337 17.0716 12.3627 SMD 378300 -8.00499 -13.0885 2.49942 0 0 -314.191 PRESSURE: 378300 -11586.3 -278.065 -290.923 -278.065 -11400.6 4.96342 -277.335 17.4779 -13747.5 GPRESSURE: 378300 522.767 -152.569 -113.11 -257.662 617.408 254.464 -85.9644 50.0414 -1455.29 PRESSAVG: 378300 554.944 -147.102 -80.2146 -147.102 774.765 78.9843 -66.0549 87.1894 -1372.85 GPRESSAVG: 378300 543.745 -146.645 -89.905 -151.962 767.284 80.5746 -59.815 80.8108 -1366.98 ENERGY: 378300 6460.6147 12340.3356 5054.2361 249.2063 -113148.9564 997.1550 1.3416 0.0000 35255.7494 -52790.3176 308.8889 -88046.0670 -52606.8531 310.2777 -12244.7851 -105.0380 455931.0138 -14.3816 -18.6496 SMD 378400 -7.78681 -13.1444 2.25549 0 0 -229.797 PRESSURE: 378400 -10718 -280.542 -127.877 -280.542 -11580 -81.1227 -110.692 -67.1115 -12543.5 GPRESSURE: 378400 1380.96 -209.508 20.847 -276.809 606.307 80.9025 -136.634 -46.571 -490.101 PRESSAVG: 378400 619.39 -138.327 -59.4868 -138.327 678.158 93.7106 -44.6282 111.154 -1333.71 GPRESSAVG: 378400 621.553 -151.453 -53.4224 -130.337 683.587 84.4813 -42.2956 121.118 -1329.53 ENERGY: 378400 6417.4521 12247.8648 5040.8311 246.8188 -113449.9491 1258.5971 1.8731 0.0000 35282.4958 -52954.0163 309.1233 -88236.5121 -52765.4883 310.4958 -11613.8468 499.0549 455346.2862 -12.0553 -8.1284 SMD 378500 -7.79187 -13.0802 2.13213 0 0 -187.29 PRESSURE: 378500 -12072 -522.501 -12.478 -522.501 -11701.5 17.4804 5.66758 27.2495 -13757 GPRESSURE: 378500 76.7348 -379.212 100.723 -365.287 180.495 132.084 21.6183 100.441 -1548.44 PRESSAVG: 378500 537.797 -88.0046 -86.6702 -88.0046 702.201 -2.54785 -68.5978 8.01951 -1142.46 GPRESSAVG: 378500 540.19 -77.1529 -79.1978 -96.2917 702.637 2.14802 -72.6507 3.67182 -1148.82 ENERGY: 378500 6430.6139 12138.3895 5040.0243 273.5731 -113139.6862 1016.4765 2.4374 0.0000 35235.8535 -53002.3180 308.7146 -88238.1715 -52818.7074 309.6256 -12510.1458 -430.4041 455973.0939 32.5129 31.3357 SMD 378600 -7.94991 -13.2097 2.13243 0 0 -187.743 PRESSURE: 378600 -11670.8 -101.491 16.5522 -101.491 -11156 -142.074 32.0204 -135.342 -14092.8 GPRESSURE: 378600 436.334 -102.147 -33.6846 -215.598 845.891 -221.815 -129.947 97.9781 -1534.01 PRESSAVG: 378600 625.263 -175.495 -6.62838 -175.495 763.692 -1.2702 13.1573 7.37497 -1321.02 GPRESSAVG: 378600 620.854 -166.375 -13.93 -175.808 766.999 4.21935 -0.0702812 -6.2081 -1310.66 ENERGY: 378600 6350.7019 12303.6313 5026.7738 248.6860 -113214.8585 988.4143 1.6654 0.0000 35234.1476 -53060.8383 308.6997 -88294.9859 -52866.8979 308.8247 -12306.5358 -83.9293 455412.3973 22.6436 25.7324 SMD 378700 -7.63717 -13.1195 1.95173 0 0 -125.315 PRESSURE: 378700 -10972.9 -499.586 109.793 -499.586 -10921.2 251.292 128.555 251.253 -12615.9 GPRESSURE: 378700 1128.33 -418.626 118.89 -375.984 1052.42 116.385 133.102 246.524 -663.893 PRESSAVG: 378700 578.582 -212.976 37.0369 -212.976 760.401 48.8449 54.6802 58.6618 -1260.24 GPRESSAVG: 378700 582.579 -225.447 43.0685 -214.644 759.092 39.0394 57.2406 68.2987 -1260.66 ENERGY: 378700 6341.9799 12182.2589 5010.1491 252.0620 -113294.0739 1242.9113 1.3634 0.0000 35280.3421 -52983.0073 309.1044 -88263.3493 -52797.8187 309.1611 -11503.3124 505.6184 454686.7197 26.2477 27.0048 SMD 378800 -7.8189 -13.2101 1.76735 0 0 -61.6108 PRESSURE: 378800 -11288.3 -486.757 279.801 -486.757 -11864.4 11.3071 294.227 9.64232 -13175.1 GPRESSURE: 378800 760.961 -328.893 274.016 -285.05 533.731 28.7477 279.594 121.353 -1246.48 PRESSAVG: 378800 571.115 -324.178 -78.1743 -324.178 558.909 122.777 -61.3152 120.58 -1255.86 GPRESSAVG: 378800 574.002 -315.532 -84.8852 -312.158 562.26 130.403 -44.0876 117.491 -1255.19 ENERGY: 378800 6263.5434 12248.7422 4996.4592 226.7755 -113356.9901 1233.7625 0.9290 0.0000 35325.4978 -53061.2805 309.5000 -88386.7783 -52875.7312 309.7584 -12109.2833 16.0714 455435.7878 -41.9451 -39.6408 SMD 378900 -8.03769 -13.0192 1.53132 -0 0 20.0389 PRESSURE: 378900 -11718.4 -445.023 97.5236 -445.023 -12108.5 206.768 118.865 221.104 -13972.9 GPRESSURE: 378900 407.269 -307.76 21.3772 -231.708 392.269 42.7827 92.2423 95.4282 -1900.64 PRESSAVG: 378900 672.88 -232.018 -37.9337 -232.018 673.556 60.003 -19.2924 65.7488 -1303.97 GPRESSAVG: 378900 671.233 -235.39 -37.0315 -230.681 673.402 53.7014 -32.1212 65.2693 -1299.92 ENERGY: 378900 6393.8587 12208.9269 5012.1113 248.9964 -113315.6346 1118.7517 2.2883 0.0000 35315.6812 -53015.0202 309.4140 -88330.7014 -52829.3663 309.5107 -12599.9138 -367.0332 456456.2227 14.1537 14.9033 SMD 379000 -7.89591 -13.1606 1.94696 0 0 -124.7 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 379000 -11402.9 -201.947 -190.749 -201.947 -12026.7 -56.1078 -173.047 -42.9066 -13418.3 GPRESSURE: 379000 525.372 -30.8845 -64.1505 -48.5725 519.367 -28.443 -36.3499 20.0102 -1479.27 PRESSAVG: 379000 637.781 -277.773 -115.231 -277.773 657.039 -8.47422 -91.8917 7.86767 -1189.78 GPRESSAVG: 379000 631.431 -271.17 -117.35 -294.066 654.303 0.375022 -88.6354 13.9878 -1200.54 TIMING: 379000 CPU: 8644.28, 0.0229785/step Wall: 8644.28, 0.0229785/step, 35.8784 hours remaining, 175.964844 MB of memory 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 6313.4158 12181.2790 4998.4195 243.3025 -113245.5174 1128.0894 2.4995 0.0000 35272.2623 -53106.2495 309.0336 -88378.5118 -52916.5383 308.8214 -12282.6206 -144.8449 455524.2062 35.0122 28.3976 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 -7.83358 -13.1164 1.72879 0 0 -49.2565 PRESSURE: 379100 -11443 -759.699 -53.5411 -759.699 -11215.3 196.516 -38.5192 212.506 -12914.3 GPRESSURE: 379100 629.558 -527.488 157.906 -270.934 916.678 317.219 33.631 424.362 -995.306 PRESSAVG: 379100 561.748 -102.806 7.68929 -102.806 610.947 78.0194 28.5526 87.9297 -1199.08 GPRESSAVG: 379100 566.473 -113.104 12.4668 -92.3097 613.041 80.6184 20.5551 93.0229 -1202.45 ENERGY: 379100 6388.0585 12117.2291 5005.9622 231.4303 -113298.6112 1294.9325 2.1810 0.0000 35091.2307 -53167.5868 307.4475 -88258.8175 -52987.6229 308.5262 -11857.5447 183.6433 454863.1629 -8.7943 -7.6448 SMD 379200 -7.78108 -13.0075 1.31134 -0 0 95.4159 PRESSURE: 379200 -11876 -278.376 -201.764 -278.376 -11754.8 -222.074 -182.957 -206.372 -13370 GPRESSURE: 379200 412.82 -37.8119 -149.801 39.6918 356.642 -90.1831 -11.2798 -177.055 -1327.81 PRESSAVG: 379200 523.984 -150.079 -122.066 -150.079 559.35 -20.5048 -100.82 -7.61337 -1130.71 GPRESSAVG: 379200 525.958 -153.18 -129.182 -148.461 567.085 -25.1321 -94.9062 -18.9656 -1127.18 ENERGY: 379200 6403.3267 12146.3723 4991.1929 245.5393 -113245.2168 991.7887 2.3760 0.0000 35226.3909 -53238.2300 308.6317 -88464.6208 -53056.6180 308.7605 -12333.6302 -186.1170 455426.1854 -15.7931 -11.3796 SMD 379300 -7.56354 -13.1517 1.98302 0 0 -138.271 PRESSURE: 379300 -11862.3 -247.733 104.769 -247.733 -11353.7 254.214 140.707 246.413 -13263.5 GPRESSURE: 379300 671.049 -192.438 52.315 -36.8291 736.391 221.215 300.037 19.1379 -1078.8 PRESSAVG: 379300 566.645 -100.699 -6.30974 -100.699 554.341 41.6071 18.8249 50.2468 -1154.25 GPRESSAVG: 379300 565.563 -107.318 -7.35774 -99.467 554.846 37.0871 8.66696 40.9306 -1148.03 ENERGY: 379300 6349.5892 12270.3979 5029.8603 242.8543 -113276.2222 1199.2589 3.5735 0.0000 35017.7903 -53162.8978 306.8041 -88180.6882 -52980.9383 308.5202 -12159.8220 109.5460 455353.4139 -11.0879 -9.2063 SMD 379400 -7.83238 -13.3321 1.91046 0 0 -113.412 PRESSURE: 379400 -11302.9 -469.151 -541.07 -469.151 -11440.7 -230.757 -510.326 -244.071 -12827.9 GPRESSURE: 379400 931.343 -272.524 -317.795 -237.279 1170.46 15.7131 -258.034 1.29485 -664.895 PRESSAVG: 379400 528.937 -60.6363 -17.199 -60.6363 672.755 9.6559 16.3147 0.707887 -1217.48 GPRESSAVG: 379400 528.138 -60.2013 -7.46555 -64.9773 669.656 15.6707 26.7503 16.5179 -1212.6 ENERGY: 379400 6296.1661 12183.9441 5030.8708 245.1209 -113515.2104 1378.3425 4.0945 0.0000 35209.3778 -53167.2936 308.4827 -88376.6714 -52987.5672 308.9039 -11857.1664 478.9704 452897.5951 -5.2614 -4.9341 SMD 379500 -7.7348 -13.2427 2.06023 0 0 -165.786 PRESSURE: 379500 -11630.3 -308.695 5.35155 -308.695 -11612.2 219.637 26.8205 213.106 -13379.4 GPRESSURE: 379500 467.042 -63.9948 -38.2675 -201.627 601.372 64.9189 39.6177 162.717 -1429.25 PRESSAVG: 379500 602.541 -149.068 14.3448 -149.068 741.019 20.0788 44.8712 8.31535 -1314.86 GPRESSAVG: 379500 602.497 -134.912 13.9991 -154.718 735.589 21.5097 51.5411 4.72942 -1319.45 ENERGY: 379500 6325.2429 12248.0937 5005.8468 246.5962 -113291.3511 959.0314 1.9101 0.0000 35412.6726 -53091.9573 310.2638 -88504.6299 -52902.3488 309.5565 -12207.2698 -120.2776 454461.7009 9.5680 6.2118 SMD 379600 -7.96796 -13.0674 1.98624 0 0 -140.43 PRESSURE: 379600 -12340.2 -277.666 -91.2369 -277.666 -11485.3 178.671 -75.4228 176.289 -12723 GPRESSURE: 379600 232.333 -199.897 58.5997 -181.71 937.217 66.0719 120.85 79.1414 -663.914 PRESSAVG: 379600 581.354 -129.5 26.2296 -129.5 742.51 108.658 43.2979 102.754 -1320.79 GPRESSAVG: 379600 586.184 -140.427 21.8365 -120.789 741.009 101.289 46.7523 95.3364 -1328.35 ENERGY: 379600 6371.5259 12194.2374 5024.1829 248.3966 -113273.8733 1140.7336 1.6358 0.0000 35300.0006 -52993.1605 309.2767 -88293.1611 -52807.5113 309.6474 -12182.8291 168.5456 455067.5933 1.0258 -0.3853 SMD 379700 -7.61711 -13.2359 2.15146 0 0 -198.176 PRESSURE: 379700 -11703 -245.89 192.792 -245.89 -11358.4 -412.004 214.237 -411.385 -13422 GPRESSURE: 379700 659.8 -111.654 205.232 -316.93 927.638 -306.852 25.4046 -121.086 -1172.15 PRESSAVG: 379700 460.068 -208.335 51.5064 -208.335 635.629 -51.6337 65.9654 -50.7557 -1179.75 GPRESSAVG: 379700 457.905 -211.811 46.9019 -212.169 639.81 -44.1219 66.2513 -44.672 -1180.1 ENERGY: 379700 6309.8577 12171.5501 5018.5122 221.6622 -113045.5292 1271.4443 2.3120 0.0000 35015.1557 -53035.0351 306.7810 -88050.1907 -52860.0806 308.2382 -12161.1226 138.4284 455309.5844 -28.0191 -27.4629 SMD 379800 -8.0603 -13.0058 1.88281 0 0 -105.194 PRESSURE: 379800 -11410.4 -290.389 251.836 -290.389 -11992 261.604 264.165 268.736 -13467.3 GPRESSURE: 379800 548.18 -184.464 196.832 -36.4732 390.754 253.147 250.34 135.777 -1374.43 PRESSAVG: 379800 574.444 -192.469 104.775 -192.469 607.226 -44.0174 122.791 -38.3682 -1182.23 GPRESSAVG: 379800 559.017 -193.904 111.866 -181.696 607.158 -52.0355 108.804 -38.2681 -1182.28 ENERGY: 379800 6372.0862 12229.4679 5000.3862 267.2541 -113211.1493 1065.4370 1.8046 0.0000 35280.7844 -52993.9289 309.1083 -88274.7132 -52806.3429 309.1661 -12289.8884 -145.1667 455156.4851 -0.1879 -5.3678 SMD 379900 -7.90673 -13.4612 2.32758 0 0 -260.052 PRESSURE: 379900 -11842.3 -189.065 245.249 -189.065 -11766.1 188.428 264.261 186.508 -13737.8 GPRESSURE: 379900 -119.574 -87.8213 88.0132 -190.039 514.42 222.829 315.204 17.7752 -1622.58 PRESSAVG: 379900 594.107 -224.246 64.7707 -224.246 558.879 35.0242 81.6161 35.6362 -1056.42 GPRESSAVG: 379900 595.941 -210.166 61.5889 -244.238 551.751 35.5164 86.2738 35.9212 -1046.34 ENERGY: 379900 6300.5649 12304.1486 5030.6425 254.1319 -112708.2798 697.9836 2.3637 0.0000 35191.6186 -52926.8260 308.3271 -88118.4446 -52743.3531 309.4987 -12448.7353 -409.2447 455564.5526 32.1903 33.7828 SMDTITLE: TS CURRENT_POSITION FORCE SMD 380000 -7.96363 -13.1383 1.52495 -0 0 18.4287 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 380000 -11057.2 -216.824 374.983 -216.824 -11519.1 -251.309 400.965 -253.388 -12765.7 GPRESSURE: 380000 858.465 -273.073 139.789 -112.854 810.685 -54.3795 231.99 -224.743 -644.358 PRESSAVG: 380000 480.469 -188.209 137.882 -188.209 551.939 50.3698 158.755 47.9506 -1103.07 GPRESSAVG: 380000 491.373 -189.735 143.232 -172.42 562.11 49.1882 144.921 50.4786 -1110.3 TIMING: 380000 CPU: 8667.13, 0.0228572/step Wall: 8667.13, 0.0228572/step, 35.6826 hours remaining, 175.964844 MB of memory 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 6314.4811 12246.4551 4964.5897 261.2728 -113214.0958 1139.6757 4.4151 0.0000 35362.1292 -52921.0771 309.8210 -88283.2063 -52737.6029 309.7689 -11780.7003 341.5974 454141.9846 -23.5533 -18.9378 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 -7.4914 -12.896 1.86701 0 0 -100.748 PRESSURE: 380100 -11364.6 -180.046 412.423 -180.046 -11311.4 -123.848 435.513 -119.941 -12928.4 GPRESSURE: 380100 773.896 -90.7623 236.943 -114.158 556.911 -29.4415 116.019 -131.578 -883.7 PRESSAVG: 380100 577.607 -197.216 40.0617 -197.216 528.206 -27.6761 71.8186 -34.8661 -1022.02 GPRESSAVG: 380100 580.266 -207.195 33.3388 -204.243 525.663 -22.412 83.4621 -42.892 -1020.47 ENERGY: 380100 6409.4012 12193.8067 4961.0027 256.4242 -112911.8000 981.4791 3.7298 0.0000 35233.1353 -52872.8210 308.6908 -88105.9563 -52691.3888 309.6162 -11868.1212 149.0356 456003.7292 27.9300 28.4862 SMD 380200 -7.82166 -13.4134 1.69314 0 0 -40.693 PRESSURE: 380200 -11657.1 -603.847 -214.397 -603.847 -11377.1 -11.9673 -192.953 -8.0155 -13158.5 GPRESSURE: 380200 841.784 -331.895 -176.993 -276.309 777.567 -114.425 -109.299 -69.7831 -1156.6 PRESSAVG: 380200 674.664 -253.592 167.624 -253.592 547.036 -107.703 187.045 -100.793 -1210.54 GPRESSAVG: 380200 666.182 -238.931 165.482 -252.764 543.093 -107.15 185.231 -93.4861 -1212.67 ENERGY: 380200 6307.8355 12396.7219 5027.7156 253.0047 -112989.9643 1150.7974 2.3035 0.0000 35045.1065 -52806.4792 307.0434 -87851.5857 -52622.6559 309.8349 -12064.2309 154.2499 456501.2063 3.7199 -1.1331 LDB: ============= START OF LOAD BALANCING ============== 8680.36 LDB: ============== END OF LOAD BALANCING =============== 8680.36 SMD 380300 -7.76685 -13.0673 2.53091 0 0 -332.078 PRESSURE: 380300 -12015.9 -726.62 237.32 -726.62 -11599.9 -21.6801 249.596 -12.3352 -13182.5 GPRESSURE: 380300 657.805 -489.011 130.076 -449.661 629.45 -111.397 29.9801 -70.9409 -1210.45 PRESSAVG: 380300 620.598 -254.054 1.34505 -254.054 565.024 43.4304 18.9244 49.1375 -1171.73 GPRESSAVG: 380300 618.637 -257.706 16.5271 -250.753 568.386 32.473 26.2754 44.8172 -1176.49 ENERGY: 380300 6433.9010 12250.0958 4998.6052 235.6236 -113351.5466 1217.3960 2.4241 0.0000 35313.5408 -52899.9601 309.3953 -88213.5009 -52715.5304 308.5342 -12266.1031 25.6028 455196.7406 4.6292 3.5118 LDB: ============= START OF LOAD BALANCING ============== 8682.62 LDB: TIME 8682.63 LOAD: AVG 1.55917 MAX 1.61725 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28072 LDB: TIME 8682.63 LOAD: AVG 1.55917 MAX 1.61725 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28072 LDB: ============== END OF LOAD BALANCING =============== 8682.63 SMD 380400 -8.12182 -13.4769 2.08011 0 0 -175.821 PRESSURE: 380400 -11390.9 -311.521 314.254 -311.521 -11897.7 -105.318 314.276 -94.7579 -13150.4 GPRESSURE: 380400 541.928 -146.919 246.056 -185.196 261.78 -62.0256 203.249 -101.545 -1245.35 PRESSAVG: 380400 647.383 -213.284 163.861 -213.284 600.526 119.31 173.18 121.698 -1201.3 GPRESSAVG: 380400 643.275 -214.68 162.185 -218.256 602.561 134.64 172.128 125.976 -1200.65 ENERGY: 380400 6406.0780 12388.1486 4989.5713 235.8265 -113413.8642 1176.4867 0.8522 0.0000 35180.6443 -53036.2567 308.2309 -88216.9010 -52849.8175 309.2956 -12146.3416 -147.2127 455443.7687 15.5352 15.0633 SMD 380500 -8.02598 -13.0901 2.27329 0 0 -243.276 PRESSURE: 380500 -11581.7 -203.389 362.542 -203.389 -11259.4 -56.4593 365.238 -49.0642 -13472.5 GPRESSURE: 380500 464.501 19.6434 308.224 3.40329 879.575 -71.0215 237.502 -149.1 -1206.32 PRESSAVG: 380500 571.212 -148.624 115.308 -148.624 551.806 -38.9466 116.391 -32.4768 -1100.2 GPRESSAVG: 380500 574.639 -159.515 113.793 -148.215 553.633 -43.173 101.334 -37.9914 -1104.5 ENERGY: 380500 6369.7007 12278.1097 4988.7797 253.9098 -113132.1129 948.4237 0.6135 0.0000 35269.8734 -53022.7023 309.0127 -88292.5757 -52840.3535 309.1739 -12104.5434 45.9201 454913.0849 7.6060 7.9256 SMD 380600 -7.59138 -13.0974 2.13705 0 0 -196.296 PRESSURE: 380600 -11148.5 -421.126 164.717 -421.126 -11286.3 361.055 160.292 362.819 -12751.6 GPRESSURE: 380600 717.968 -292.689 -5.13195 -154.573 908.595 232.204 -81.5202 121.491 -715.237 PRESSAVG: 380600 668.337 -96.0693 15.8245 -96.0693 603.925 40.2498 12.4889 45.3956 -1329.88 GPRESSAVG: 380600 672.344 -88.8007 10.6119 -99.7877 600.364 32.466 24.0505 53.7652 -1330.83 ENERGY: 380600 6393.4092 12232.6780 5020.5952 245.3074 -113665.7077 1339.9314 0.9747 0.0000 35366.6836 -53066.1283 309.8609 -88432.8119 -52880.7246 309.4315 -11728.8268 303.7752 453831.1019 -19.2074 -19.3753 SMD 380700 -8.07703 -13.104 2.20938 0 0 -221.771 PRESSURE: 380700 -11769.9 -45.9554 -156.722 -45.9554 -11783.4 93.9429 -157.061 92.2416 -13242.6 GPRESSURE: 380700 141.654 2.21654 -239.332 214.541 364.233 57.4812 -55.538 13.0344 -1323.42 PRESSAVG: 380700 597.133 -161.044 -74.5916 -161.044 617.386 -38.3701 -78.5363 -38.1714 -1131.22 GPRESSAVG: 380700 601.01 -162.651 -71.7861 -166.183 621.83 -37.2941 -77.1935 -54.1198 -1127.43 ENERGY: 380700 6320.5525 12210.6008 4979.1820 236.9947 -112884.4523 1004.1596 1.1544 0.0000 35061.2218 -53070.5866 307.1846 -88131.8084 -52886.2052 309.0645 -12265.3133 -272.5104 455870.8445 27.7657 31.8041 SMD 380800 -8.119 -12.8651 2.30839 0 0 -256.512 PRESSURE: 380800 -11745.5 240.934 163.937 240.934 -11675.7 -177.589 167.721 -178.83 -12987.5 GPRESSURE: 380800 748.171 -11.2589 -20.0406 9.49648 687.786 -258.194 29.5422 -219.968 -1018.11 PRESSAVG: 380800 488.102 -199.111 65.9291 -199.111 631.059 -49.7581 66.2818 -49.7543 -1087.27 GPRESSAVG: 380800 499.096 -197.642 57.7451 -194.94 626.014 -42.227 62.9508 -50.1693 -1086.22 ENERGY: 380800 6352.8351 12301.2944 5043.0777 231.9994 -113407.0449 1283.1666 0.8267 0.0000 35060.6217 -53133.2233 307.1794 -88193.8450 -52948.4731 308.1808 -12136.2572 139.2812 455507.9841 10.6303 12.9635 SMD 380900 -7.80065 -12.926 2.23809 0 0 -232.44 PRESSURE: 380900 -11747.9 167.69 140.612 167.69 -11038.4 -269.873 145.058 -272.176 -12549.2 GPRESSURE: 380900 596.38 2.4471 91.1703 50.519 1058.64 -91.7177 27.4556 -301.126 -527.583 PRESSAVG: 380900 518.693 -131.231 109.206 -131.231 539.878 -3.26189 114.212 -5.80683 -1140.96 GPRESSAVG: 380900 507.713 -132.949 116.364 -130.801 548.794 -1.61552 109.914 2.89034 -1143.5 ENERGY: 380900 6305.0486 12256.8259 4993.6516 225.9118 -113538.6112 1324.0278 1.1476 0.0000 35306.4205 -53125.5775 309.3329 -88431.9980 -52942.3101 308.8172 -11778.4836 375.8130 455870.2237 -27.4645 -28.9989 SMD 381000 -7.97374 -13.147 2.37547 0 0 -280.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 381000 -11482.8 -538.153 18.6321 -538.153 -11753 96.0437 27.2151 81.3978 -13561.2 GPRESSURE: 381000 515.398 -265.983 21.2733 -331.13 571.391 -15.5454 94.9005 28.1508 -1320.3 PRESSAVG: 381000 488.415 -249.387 99.3859 -249.387 685.508 -38.1041 106.425 -47.1411 -1165.56 GPRESSAVG: 381000 493.957 -240.962 102.25 -244.057 672.279 -47.0627 109.017 -49.9733 -1165.36 TIMING: 381000 CPU: 8689.92, 0.0227889/step Wall: 8689.92, 0.0227889/step, 35.5696 hours remaining, 175.964844 MB of memory 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 6446.9623 12207.3835 4963.8300 249.8700 -113459.3647 1311.9181 0.9641 0.0000 35150.7562 -53127.6804 307.9691 -88278.4366 -52946.2166 308.6184 -12265.6602 -77.8369 456598.3740 2.7868 0.2904 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 -8.22314 -12.7844 1.93692 0 0 -128.509 PRESSURE: 381100 -11473.6 -841.668 -179.03 -841.668 -12392.7 -122.271 -164.872 -137.019 -12996.1 GPRESSURE: 381100 695.12 -532.956 -29.4958 -608.205 337.821 186.716 102.59 -89.0002 -1138.64 PRESSAVG: 381100 546.963 -247.331 46.7757 -247.331 580.711 9.7928 59.2763 -2.59656 -1209.2 GPRESSAVG: 381100 536.661 -249.776 40.9895 -241.05 584.061 14.8024 69.9269 -1.56061 -1205.11 ENERGY: 381100 6393.0229 12131.0718 5009.2793 245.7727 -113272.4752 1114.6054 1.4682 0.0000 35207.2199 -53170.0351 308.4638 -88377.2549 -52984.0265 308.2145 -12287.4343 -35.2340 456037.9155 -27.1759 -28.1296 SMD 381200 -7.58726 -12.8981 2.00379 0 0 -152.086 PRESSURE: 381200 -11244 -373.152 -25.012 -373.152 -11536.4 408.989 -15.7536 395.719 -12875.8 GPRESSURE: 381200 648.912 -160.812 16.9516 -240.452 750.624 350.334 206.643 358.882 -926.101 PRESSAVG: 381200 562.796 -225.22 59.2946 -225.22 645.836 36.4516 74.3725 20.8689 -1242.97 GPRESSAVG: 381200 569.497 -223.545 61.6664 -236.814 644.121 24.274 68.1008 17.503 -1244.97 ENERGY: 381200 6372.6160 12213.3796 4980.9750 259.2222 -113404.7144 1231.6834 1.0353 0.0000 35209.1207 -53136.6821 308.4804 -88345.8028 -52953.7386 308.4175 -11885.4161 157.8117 456008.7444 -11.4445 -10.4510 SMD 381300 -7.39143 -12.5155 2.03931 0 0 -164.773 PRESSURE: 381300 -12054.2 -239.697 -23.2712 -239.697 -11956.2 532.112 -13.208 529.733 -13368.7 GPRESSURE: 381300 207.595 -116.714 -96.1362 -24.4554 354.647 336.575 2.65068 190.064 -1426.03 PRESSAVG: 381300 692.823 -195.189 93.7229 -195.189 551.969 141.94 101.312 132.669 -1186.3 GPRESSAVG: 381300 698.271 -201.033 84.6558 -180.753 557.372 143.1 93.954 141.378 -1187.52 ENERGY: 381300 6354.2819 12194.1790 4949.5282 248.3147 -113233.9796 1129.7957 0.6625 0.0000 35211.7668 -53145.4508 308.5036 -88357.2175 -52953.3450 309.1172 -12459.7056 -287.9295 456215.2243 19.4967 22.7077 SMD 381400 -7.5024 -12.4326 2.43196 0 0 -301.525 PRESSURE: 381400 -11939.4 -694.818 160.342 -694.818 -12018.3 349.994 170.404 353.091 -13563.2 GPRESSURE: 381400 442.31 -531.262 38.4559 -532.564 435.351 148.044 202.127 264.936 -1373.56 PRESSAVG: 381400 617.767 -225.147 -2.92932 -225.147 614.263 46.9241 5.88509 48.3573 -1142.78 GPRESSAVG: 381400 616.796 -225.689 -2.08801 -227.92 610.486 58.0677 11.878 34.8465 -1135.75 ENERGY: 381400 6496.8992 12294.5483 4956.4608 248.5913 -113196.7054 1049.3362 0.8475 0.0000 34994.1141 -53155.9079 306.5967 -88150.0220 -52974.9741 308.7277 -12506.9460 -165.2992 455756.0960 29.7497 30.5122 SMD 381500 -7.73129 -12.9735 2.47593 0 0 -317.148 PRESSURE: 381500 -11635.9 -11.0185 -24.7015 -11.0185 -11814.3 488.08 -18.1709 490.868 -12984.4 GPRESSURE: 381500 689.947 175.918 -108.732 -98.607 621.023 163.848 -79.8811 171.738 -936.412 PRESSAVG: 381500 631.088 -75.703 -20.1641 -75.703 591.929 69.1781 -7.04209 69.076 -1174.02 GPRESSAVG: 381500 618.546 -73.196 -16.0114 -87.7481 594.2 63.5258 -2.26494 81.4398 -1178.21 ENERGY: 381500 6356.0384 12193.9215 5017.2155 254.8676 -113397.5415 1231.7409 0.7833 0.0000 35229.0369 -53113.9374 308.6549 -88342.9743 -52923.6429 308.3409 -12144.8825 124.8525 455644.8580 16.3325 11.5108 SMD 381600 -8.04316 -12.871 2.23286 0 0 -233.054 PRESSURE: 381600 -11755.9 -449.863 140.805 -449.863 -11564.1 215.539 147.302 233.86 -14052.8 GPRESSURE: 381600 729.33 -307.533 61.5567 -348.121 721.761 -110.992 285.029 29.0754 -1553.45 PRESSAVG: 381600 542.815 -167.723 164.426 -167.723 749.934 173.495 167.709 181.469 -1258.27 GPRESSAVG: 381600 543.513 -168.322 165.651 -163.343 744.579 168.995 162.008 173.626 -1254.33 ENERGY: 381600 6387.6332 12127.4142 5033.9705 249.2703 -113469.6005 1352.0723 1.1043 0.0000 35242.5702 -53075.5657 308.7735 -88318.1359 -52888.2230 309.1179 -12457.6054 -34.1201 455132.1117 11.4921 11.2554 SMD 381700 -8.03695 -12.8374 2.07372 0 0 -178.115 PRESSURE: 381700 -11200.2 -133.294 -0.882241 -133.294 -11243.7 146.471 3.61149 157.824 -13605 GPRESSURE: 381700 924.71 -106.065 -55.524 -165.551 902.407 -55.6046 -236.042 90.7254 -1132.1 PRESSAVG: 381700 675.977 -210.122 -1.63308 -210.122 707.033 112.941 2.72047 127.654 -1254.38 GPRESSAVG: 381700 676.746 -208.557 12.5435 -211.623 714.179 118.173 -2.46369 138.703 -1254.29 ENERGY: 381700 6387.0518 12228.0102 4955.5668 240.8783 -113085.2799 1144.9152 0.5521 0.0000 35127.9100 -53000.3954 307.7689 -88128.3054 -52814.6477 308.8500 -12016.3007 231.6732 456054.6671 42.8767 45.5437 SMD 381800 -7.56721 -12.6459 1.7699 0 0 -72.919 PRESSURE: 381800 -11536.7 -12.1499 -77.4497 -12.1499 -11300.8 41.7054 -66.6567 42.0784 -13647.6 GPRESSURE: 381800 497.424 -70.66 -160.946 -271.035 596.541 33.2952 -111.337 56.0974 -1530.18 PRESSAVG: 381800 521.664 -79.7913 -14.6722 -79.7913 599.662 122.122 -7.76084 131.232 -1172.9 GPRESSAVG: 381800 523.584 -90.9148 -19.564 -74.7264 590.85 129.245 4.86402 122.863 -1177.87 ENERGY: 381800 6402.9338 12250.7288 5059.5496 245.3902 -113030.2048 1168.8370 0.8532 0.0000 34989.3929 -52912.5194 306.5553 -87901.9123 -52732.7898 308.5206 -12161.7061 -145.4046 456807.2434 -17.1910 -21.1437 SMD 381900 -7.62695 -12.7363 2.21798 0 0 -228.926 PRESSURE: 381900 -11393.4 -353.532 31.3235 -353.532 -11309 88.7606 48.0223 85.5406 -13523.9 GPRESSURE: 381900 745.179 -102.818 137.444 -148.452 945.712 151.407 -164.188 172.898 -1287.44 PRESSAVG: 381900 636.296 -193.768 -39.139 -193.768 771.037 136.657 -19.1237 129.695 -1394.68 GPRESSAVG: 381900 636.957 -188.694 -47.4541 -197.24 773.742 125.892 -31.7339 134.714 -1389.56 ENERGY: 381900 6408.3476 12170.6792 5039.6958 230.8730 -113502.9862 1493.8041 2.0572 0.0000 35254.7620 -52902.7673 308.8803 -88157.5293 -52720.9889 309.1322 -12075.4367 134.4821 455998.1288 4.2182 7.0468 SMD 382000 -8.2762 -13.2261 1.99231 0 0 -150.878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 382000 -11463.2 511.632 -200.78 511.632 -11057.5 125.796 -175.237 121.404 -13041.3 GPRESSURE: 382000 404.241 302.296 -178.79 407.529 899.958 133.369 -187.208 114.94 -1377.06 PRESSAVG: 382000 510.467 -106.286 -10.5399 -106.286 730.75 89.742 9.88526 88.9349 -1212.31 GPRESSAVG: 382000 507.103 -92.3518 -6.70005 -103.516 736.977 93.1358 18.3986 74.4175 -1213.07 TIMING: 382000 CPU: 8712.74, 0.0228202/step Wall: 8712.74, 0.0228202/step, 35.6122 hours remaining, 175.964844 MB of memory 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 6302.9793 12425.1437 5038.6555 247.2781 -113352.1219 1291.9009 2.5261 0.0000 35192.9665 -52850.6719 308.3389 -88043.6383 -52660.6261 309.4376 -11854.0293 -24.2860 457005.7142 9.6370 10.3358 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 -7.68167 -13.1176 2.12509 0 0 -197.352 PRESSURE: 382100 -11885.8 -18.2967 -41.8377 -18.2967 -11716.1 32.294 -22.1185 23.4268 -13380.4 GPRESSURE: 382100 337.639 -212.855 159.612 -169.642 637.152 4.61649 98.6367 -9.5618 -1374.64 PRESSAVG: 382100 554.448 -59.1946 -74.1337 -59.1946 779.075 61.0113 -50.0548 54.7787 -1364.32 GPRESSAVG: 382100 557.581 -68.9612 -67.9979 -60.3779 778.123 60.2719 -54.8537 64.0226 -1369.42 ENERGY: 382100 6388.3340 12296.6271 4993.1596 251.4484 -113225.1606 1246.0256 1.6697 0.0000 35163.9479 -52883.9482 308.0846 -88047.8961 -52700.9358 309.8157 -12327.4283 -133.2842 457177.7153 -10.2648 -11.2386 SMD 382200 -8.10356 -13.3511 1.84171 0 0 -99.2538 PRESSURE: 382200 -11715 -161.563 -250.638 -161.563 -11936.5 47.2565 -243.64 34.7261 -13541.6 GPRESSURE: 382200 747.191 -169.312 -153.441 32.3032 577.9 -3.08048 -110.412 -13.1056 -1264.21 PRESSAVG: 382200 536.92 -6.58643 -42.5456 -6.58643 694.45 -28.2894 -29.72 -39.6544 -1242.94 GPRESSAVG: 382200 545.167 -8.62422 -50.2807 -13.7218 699.077 -29.1863 -21.3875 -52.8473 -1245.05 ENERGY: 382200 6339.1335 12316.0172 4977.8970 251.4895 -113069.2849 1016.8454 1.4341 0.0000 35210.5429 -52955.9253 308.4929 -88166.4682 -52767.7977 309.5265 -12397.6899 20.2951 456886.0567 -3.8580 -0.2688 SMD 382300 -7.70819 -13.1564 2.05838 0 0 -174.87 PRESSURE: 382300 -11724.5 -62.8601 -89.218 -62.8601 -11977.9 -180.523 -71.3574 -199.16 -13777.6 GPRESSURE: 382300 413.908 -133.799 124.455 91.1738 504.95 -59.1822 -56.4172 -278.632 -1416.82 PRESSAVG: 382300 611.974 31.2415 -38.816 31.2415 627.994 -27.724 -29.3215 -39.5216 -1207.78 GPRESSAVG: 382300 607.002 39.5063 -39.9439 40.5545 621.114 -24.1996 -39.3582 -31.732 -1200.38 ENERGY: 382300 6314.2438 12091.9016 5023.0181 232.0096 -113239.3735 1165.2446 1.7562 0.0000 35473.7891 -52937.4107 310.7993 -88411.1997 -52745.3656 309.5551 -12493.3011 -165.9872 457435.3380 10.7280 9.2443 SMD 382400 -7.74385 -13.1528 1.79633 0 0 -84.183 PRESSURE: 382400 -11915.1 -14.3115 -345.792 -14.3115 -11552.6 -218.916 -330.733 -237.077 -13690.3 GPRESSURE: 382400 451.774 69.431 -218.632 17.0664 879.061 23.969 -164.092 -150.66 -1414.58 PRESSAVG: 382400 558.677 11.0152 -65.6005 11.0152 660.833 -112.009 -47.0479 -132.397 -1192.41 GPRESSAVG: 382400 553.385 3.71792 -60.1366 7.01925 661.331 -113.856 -53.5513 -120.513 -1186.34 ENERGY: 382400 6365.8469 12205.9678 4957.8173 238.6395 -113584.9386 1344.2847 3.1237 0.0000 35484.7422 -52984.5165 310.8952 -88469.2587 -52796.6976 309.9364 -12386.0070 -27.9149 456335.3483 9.0339 9.4585 SMD 382500 -7.92765 -13.3184 1.66519 0 0 -38.9728 PRESSURE: 382500 -12400.5 -240.726 -171.074 -240.726 -12071.2 -248.563 -156.278 -261.313 -13685.6 GPRESSURE: 382500 170.252 53.0964 122.72 -175.784 278.509 -86.8733 38.6756 -208.087 -1388.83 PRESSAVG: 382500 505.498 -67.6659 -25.9239 -67.6659 588.476 -74.1902 -9.57526 -96.5382 -1110.04 GPRESSAVG: 382500 502.779 -64.9049 -27.4718 -71.5798 593.832 -72.1268 -3.31724 -103.091 -1120.67 ENERGY: 382500 6392.9613 12146.6256 5023.7644 256.7259 -113103.7523 1161.9317 3.3362 0.0000 35149.4222 -52968.9849 307.9574 -88118.4071 -52782.6281 310.1186 -12719.1163 -313.3550 457614.2339 -5.3560 -8.0209 SMD 382600 -7.98505 -13.4072 1.88051 0 0 -114.121 PRESSURE: 382600 -11422.1 -428.242 -128.874 -428.242 -11047.5 -510.312 -112.824 -516.531 -12417.6 GPRESSURE: 382600 781.339 -272.91 162.222 -137.482 689.18 -317.819 -39.5845 -620.79 -611.19 PRESSAVG: 382600 616.774 -69.023 60.4115 -69.023 605.652 -81.2982 79.2645 -93.975 -1191.82 GPRESSAVG: 382600 616.068 -67.7909 56.971 -68.8231 596.713 -84.8784 78.3015 -82.9185 -1189.81 ENERGY: 382600 6316.6982 12310.5694 5002.6139 258.1181 -113318.0331 1353.8890 3.1084 0.0000 35081.1931 -52991.8430 307.3596 -88073.0361 -52805.6632 308.3762 -11629.1138 286.4431 456718.3169 10.2025 7.6559 SMD 382700 -8.29825 -13.0892 2.22674 0 0 -234.748 PRESSURE: 382700 -11999 25.0024 -182.096 25.0024 -11315.3 -158.031 -164.111 -155.09 -13035.4 GPRESSURE: 382700 216.453 27.1262 -49.5584 -89.3388 612.507 128.346 14.9467 -33.5854 -1288.87 PRESSAVG: 382700 460.137 -78.4014 -3.63599 -78.4014 754.243 -137.372 15.2377 -137.627 -1220.77 GPRESSAVG: 382700 458.769 -80.7044 -3.44862 -65.6946 744.993 -132.737 13.2966 -143.856 -1221.72 ENERGY: 382700 6307.2360 12389.5141 4997.5757 287.8622 -113283.8039 1106.0318 2.9327 0.0000 35156.5092 -53036.1422 308.0195 -88192.6514 -52845.5519 309.2271 -12116.5877 -153.3034 456566.6073 -2.1302 -5.9849 SMD 382800 -7.94953 -13.2393 2.34028 0 0 -274.539 PRESSURE: 382800 -11591.1 118.379 195.487 118.379 -11817.4 -334.962 208.734 -337.992 -13680.3 GPRESSURE: 382800 403.549 -6.83244 131.402 59.2044 257.214 -313.835 137.504 -264.034 -1353.98 PRESSAVG: 382800 479.406 65.6441 -61.4927 65.6441 656.835 -167.992 -45.0899 -165.166 -1184.49 GPRESSAVG: 382800 477.43 64.7769 -65.2818 52.837 670.104 -176.213 -33.2193 -163.674 -1177.04 ENERGY: 382800 6392.7740 12288.5117 5056.3103 246.3396 -113208.7797 993.7444 2.6524 0.0000 35337.9152 -52890.5321 309.6088 -88228.4473 -52704.9198 309.5863 -12362.9278 -231.0738 456158.3458 -16.0839 -9.8343 SMD 382900 -7.6622 -13.1933 2.31004 0 0 -264.381 PRESSURE: 382900 -11099.7 349.852 224.633 349.852 -11407.1 193.514 246.035 179.495 -13540 GPRESSURE: 382900 735.284 244.932 231.657 82.5506 697.736 -54.6468 84.2975 150.83 -1294.58 PRESSAVG: 382900 483.06 78.6328 31.7941 78.6328 678.57 -37.1931 52.5185 -48.6448 -1106.02 GPRESSAVG: 382900 488.131 77.6606 38.3373 83.014 679.404 -36.1771 40.4382 -53.9981 -1109.16 ENERGY: 382900 6411.9289 12354.1677 5040.7652 253.9970 -113380.9774 1190.7017 2.2792 0.0000 35224.9031 -52902.2346 308.6187 -88127.1377 -52715.7782 309.1591 -12015.5917 46.1470 456881.6472 18.5370 19.4591 SMD 383000 -8.09829 -12.8446 2.25497 0 0 -245.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 383000 -11553.7 -89.3457 282.617 -89.3457 -11066.5 -105.627 285.45 -113.819 -12762.8 GPRESSURE: 383000 729.9 -124.275 222.698 -36.5995 984.352 -81.1779 319.554 -137.313 -692.641 PRESSAVG: 383000 506.373 33.8257 67.2667 33.8257 615.811 -114.368 74.759 -122.538 -1193.52 GPRESSAVG: 383000 515.308 39.8291 64.9982 31.5129 617.411 -116.34 72.1136 -123.863 -1195.05 TIMING: 383000 CPU: 8735.52, 0.0227784/step Wall: 8735.52, 0.0227784/step, 35.5407 hours remaining, 175.964844 MB of memory 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 6290.3326 12276.0877 4963.3313 233.8986 -113220.1213 1280.6810 1.3534 0.0000 35312.2782 -52862.1585 309.3842 -88174.4367 -52672.8317 310.0387 -11794.3425 340.5372 456362.3741 -23.7795 -20.7764 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 -7.97153 -12.8179 1.77004 0 0 -77.482 PRESSURE: 383100 -11769.1 348.711 285.012 348.711 -11746 3.77228 288.948 -15.5173 -13630.1 GPRESSURE: 383100 409.938 389.992 207.769 421.28 335.085 15.5368 109.817 5.13373 -1378.01 PRESSAVG: 383100 492.334 -21.6139 112.91 -21.6139 796.382 -13.7424 116.33 -25.9497 -1280.44 GPRESSAVG: 383100 488.914 -30.0167 106.914 -22.2067 792.549 -14.7505 121.368 -23.5022 -1271.3 ENERGY: 383100 6356.6231 12241.2084 4995.4508 255.8798 -113434.9259 1183.0070 2.3335 0.0000 35422.8282 -52977.5952 310.3528 -88400.4234 -52786.6375 309.2510 -12381.7537 -210.9945 457250.6821 2.7581 3.3872 SMD 383200 -7.44756 -13.0217 2.09433 0 0 -190.488 PRESSURE: 383200 -11530.5 -81.9279 191.047 -81.9279 -11313.9 127.892 201.622 103.447 -13609.3 GPRESSURE: 383200 740.983 -77.22 -29.0919 -69.7076 748.462 -89.2252 126.63 33.6035 -1470 PRESSAVG: 383200 446.241 7.60209 89.9281 7.60209 702.985 -48.9329 94.4762 -65.5276 -1134.27 GPRESSAVG: 383200 444.595 7.70363 101.18 7.42686 705.315 -39.3469 92.2513 -62.0687 -1142.01 ENERGY: 383200 6351.7936 12230.2353 5001.9695 269.1827 -113756.8602 1496.7897 1.8042 0.0000 35354.1160 -53050.9692 309.7508 -88405.0852 -52859.8719 310.2939 -12151.2244 6.4814 457394.0742 4.9866 2.6337 SMD 383300 -7.77163 -12.8735 1.80549 0 0 -90.4932 PRESSURE: 383300 -12056.1 75.2021 266.728 75.2021 -10697.5 12.4422 263.245 6.06343 -13532 GPRESSURE: 383300 294.117 115.603 84.2978 -113.835 1116.76 -43.7638 190.823 -188.654 -1269.87 PRESSAVG: 383300 502.475 -105.074 128.796 -105.074 759.589 31.8279 127.209 17.3808 -1306.89 GPRESSAVG: 383300 507.139 -99.832 121.361 -101.6 750.848 36.3383 144.321 11.1383 -1306.41 ENERGY: 383300 6351.2555 12257.1475 4996.8533 262.5422 -113619.6814 1351.0656 1.4193 0.0000 35187.0779 -53212.3202 308.2873 -88399.3981 -53027.3377 308.7474 -12095.2145 47.0002 456128.0115 -14.9427 -16.1425 SMD 383400 -7.69271 -13.2063 1.81597 0 0 -94.4826 PRESSURE: 383400 -11407.4 25.507 133.691 25.507 -11455.1 550.396 126.842 546.98 -13212.6 GPRESSURE: 383400 820.796 -102.733 88.5895 -126.448 790.062 195.838 172.865 322.836 -1115.28 PRESSAVG: 383400 470.128 -102.478 37.7912 -102.478 788.361 -14.0856 33.9623 -20.8428 -1249.5 GPRESSAVG: 383400 468.336 -103.31 41.2743 -103.704 795.39 -27.2179 30.3007 -22.945 -1251.43 ENERGY: 383400 6377.8999 12266.2599 5028.7439 238.6133 -113539.1893 1273.3006 2.0299 0.0000 35179.6810 -53172.6607 308.2225 -88352.3417 -52984.0258 309.1421 -12025.0113 165.1922 456473.4604 2.9960 4.1001 SMD 383500 -8.07227 -13.2458 2.12102 0 0 -200.8 PRESSURE: 383500 -11402 86.8607 214.372 86.8607 -11604.3 291.821 201.857 286.966 -13736.9 GPRESSURE: 383500 597.295 10.7905 124.349 -160.633 274.807 29.8755 339.942 52.9829 -1460.7 PRESSAVG: 383500 540.852 -98.4898 69.7245 -98.4898 629.882 20.3269 57.4254 18.8594 -1154.43 GPRESSAVG: 383500 531.463 -90.2511 63.9239 -106.969 639.259 16.3802 55.1843 27.2329 -1154.2 ENERGY: 383500 6408.7207 12227.2216 4990.2300 232.5108 -113433.0995 1248.1953 2.3680 0.0000 35106.4682 -53217.3850 307.5810 -88323.8532 -53034.5887 308.0774 -12247.7103 -196.1987 456553.5592 5.4362 5.5087 SMD 383600 -7.74075 -13.323 2.06872 0 0 -182.98 PRESSURE: 383600 -12108.4 51.8317 144.494 51.8317 -11621.9 267.492 142.047 257.129 -13698 GPRESSURE: 383600 288.392 140.107 42.0977 121.392 582.265 -10.6612 297.338 60.5295 -1490.36 PRESSAVG: 383600 400.677 -119.691 122.442 -119.691 687.131 45.2082 114.024 36.6606 -1122.04 GPRESSAVG: 383600 405.241 -123.713 130.857 -118.281 677.406 52.6716 115.454 37.7693 -1120.17 ENERGY: 383600 6527.0609 12060.4725 5012.0285 226.7553 -113318.5090 1091.3587 1.4252 0.0000 35132.9815 -53266.4264 307.8133 -88399.4079 -53084.8353 308.2892 -12476.1036 -206.5675 455862.8605 -11.4097 -12.5078 SMD 383700 -7.85389 -12.942 1.89054 0 0 -121.43 PRESSURE: 383700 -12531.3 -136.065 117.747 -136.065 -11718.7 78.2241 116.612 82.8964 -13220.3 GPRESSURE: 383700 17.9366 -48.5849 45.3776 21.6044 461.848 29.566 218.841 -69.2109 -971.144 PRESSAVG: 383700 410.081 -136.312 201.438 -136.312 599.485 67.2021 198.942 67.4807 -1069.47 GPRESSAVG: 383700 413.946 -130.876 188.507 -127.985 606.285 66.7225 192.192 64.8034 -1074.93 ENERGY: 383700 6462.7278 12172.0585 5034.9146 230.6176 -113613.5945 1347.5009 1.5750 0.0000 35077.8518 -53286.3484 307.3303 -88364.2001 -53096.7757 307.6411 -12490.1104 -163.7866 456297.2770 -19.9680 -18.2315 SMD 383800 -7.98992 -12.8369 2.24467 0 0 -244.798 PRESSURE: 383800 -11800.8 -199.209 514.73 -199.209 -11431.5 160.503 514.924 169.16 -12839.9 GPRESSURE: 383800 573.29 -30.2932 272.336 -134.05 806.656 164 529.249 84.8232 -960.074 PRESSAVG: 383800 454.046 -25.0107 42.5607 -25.0107 502.921 4.14188 42.8056 12.7378 -988.138 GPRESSAVG: 383800 454.076 -34.8195 54.7039 -22.2753 503.852 1.27115 34.3438 24.3291 -991.275 ENERGY: 383800 6392.0553 12302.5061 4965.8559 256.0745 -113512.2812 1315.3935 1.9441 0.0000 34911.0611 -53367.3905 305.8690 -88278.4516 -53185.4115 308.1884 -12024.0803 139.9573 455642.3147 -10.3901 -11.1158 SMD 383900 -7.82107 -13.121 1.9028 0 0 -126.383 PRESSURE: 383900 -11908.8 -94.732 247.191 -94.732 -11943 -25.2071 246.379 -21.8878 -13456.5 GPRESSURE: 383900 548.339 -51.2336 202.466 -188.774 387.174 104.073 167.686 -45.0842 -1362.87 PRESSAVG: 383900 503.32 -14.1322 118.753 -14.1322 643.082 21.3883 114.697 26.3012 -1205.52 GPRESSAVG: 383900 506.249 -18.6187 114.156 -9.56938 632.163 21.3519 126.588 20.104 -1194.68 ENERGY: 383900 6484.4132 12145.8396 5094.8595 263.5785 -113567.2264 1245.4461 1.0806 0.0000 35105.0273 -53226.9816 307.5684 -88332.0089 -53045.5037 308.6349 -12436.1079 -142.4523 455862.5545 -19.7060 -18.7563 SMD 384000 -7.6442 -12.9023 2.18524 0 0 -224.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 384000 -12930.7 346.586 351.248 346.586 -11874.1 23.1552 347.125 17.9764 -13384 GPRESSURE: 384000 -212.531 -22.6101 254.023 57.8654 452.054 187.863 325.86 -30.8177 -1447.67 PRESSAVG: 384000 446.683 -15.695 123.213 -15.695 575.714 -10.0488 120.792 -12.3013 -991.534 GPRESSAVG: 384000 442.149 -5.12135 129.23 -28.9667 587.48 -2.1262 119.457 -18.2175 -995.096 TIMING: 384000 CPU: 8758.32, 0.0227973/step Wall: 8758.32, 0.0227973/step, 35.5638 hours remaining, 175.964844 MB of memory 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 6535.0211 12282.2868 4989.8293 245.8343 -113470.4938 1152.7698 1.8007 0.0000 35046.3133 -53216.6385 307.0540 -88262.9518 -53031.8073 308.8393 -12729.6035 -402.7149 456105.4503 10.2879 11.5110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 SMD 384100 -7.32225 -12.764 2.24277 0 0 -245.181 PRESSURE: 384100 -12528.3 255.089 389.217 255.089 -11889.5 -77.6522 397.816 -86.2211 -13050.6 GPRESSURE: 384100 217.189 29.3431 197.135 104.086 336.212 -243.045 343.621 -274.344 -996.509 PRESSAVG: 384100 458.675 2.93853 56.1219 2.93853 599.929 -36.7971 55.4184 -38.8638 -1112.19 GPRESSAVG: 384100 462.598 -3.00592 57.9366 8.00912 586.612 -27.5957 49.7818 -53.1193 -1118.18 ENERGY: 384100 6422.3753 12171.7631 5031.2318 248.4406 -113664.6373 1329.4416 2.1269 0.0000 35223.6762 -53235.5819 308.6079 -88459.2581 -53044.1340 308.6876 -12489.4820 -147.7026 456102.7667 -17.8609 -22.9906 SMD 384200 -7.86472 -12.9647 2.12707 0 0 -205.334 PRESSURE: 384200 -11735.8 165.677 -63.3527 165.677 -11702.7 -344.052 -51.9595 -345.829 -13469.2 GPRESSURE: 384200 806.152 -53.3613 -85.432 -10.6151 771.383 -177.495 207.167 -272.687 -1182.15 PRESSAVG: 384200 427.809 35.7946 102.044 35.7946 678.623 -25.8495 116.567 -37.7958 -1106.77 GPRESSAVG: 384200 425.95 38.6352 84.7555 36.2759 679.766 -45.6893 122.98 -21.1304 -1104.84 ENERGY: 384200 6417.7302 12230.7669 5023.5404 254.3136 -113848.7824 1405.9022 1.8745 0.0000 35292.2042 -53222.4504 309.2083 -88514.6546 -53034.5730 308.8582 -12302.5611 131.7954 455897.6306 -0.1114 0.2923 LDB: ============= START OF LOAD BALANCING ============== 8771.52 LDB: ============== END OF LOAD BALANCING =============== 8771.52 SMD 384300 -8.09651 -13.0152 2.01344 0 0 -166.207 PRESSURE: 384300 -12229.2 226.763 166.303 226.763 -11424.2 -142.455 180.144 -140.002 -13645.4 GPRESSURE: 384300 46.5264 182.313 136.669 47.165 571.152 -255.165 208.189 -268.101 -1665.26 PRESSAVG: 384300 512.455 56.095 -4.03355 56.095 710.727 -112.369 9.51814 -113.567 -1159.08 GPRESSAVG: 384300 516.989 55.6074 -3.03194 58.9417 718.07 -103.386 18.1364 -111.76 -1157.59 ENERGY: 384300 6441.8206 12139.7887 4997.0955 249.9053 -113673.1467 1134.3841 2.0469 0.0000 35470.8977 -53237.2079 310.7739 -88708.1056 -53043.8602 309.9360 -12432.9505 -349.1935 456538.4340 21.3689 25.8239 LDB: ============= START OF LOAD BALANCING ============== 8773.79 LDB: TIME 8773.79 LOAD: AVG 1.57638 MAX 1.63334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29554 LDB: TIME 8773.79 LOAD: AVG 1.57638 MAX 1.63334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29554 LDB: ============== END OF LOAD BALANCING =============== 8773.79 SMD 384400 -7.7934 -12.939 1.69962 0 0 -57.5371 PRESSURE: 384400 -11197.3 133.358 198.84 133.358 -10717.7 263.685 208.111 266.294 -13050.8 GPRESSURE: 384400 1296.85 87.5382 101.59 32.3832 1048.45 121.691 65.0173 178.065 -1068.3 PRESSAVG: 384400 510.48 28.4164 73.678 28.4164 802.789 30.0689 82.7609 33.3522 -1212.67 GPRESSAVG: 384400 501.6 26.7409 80.373 24.0921 806.293 26.7819 73.0502 30.3422 -1220.62 ENERGY: 384400 6405.2878 12258.0669 5022.9630 250.5764 -113572.0052 1362.4840 1.6761 0.0000 35210.9240 -53060.0269 308.4962 -88270.9509 -52875.7161 308.8059 -11655.2887 425.6650 455881.2249 33.5326 29.0910 SMD 384500 -8.09139 -13.2887 2.03506 0 0 -174.413 PRESSURE: 384500 -11841.2 117.639 220.373 117.639 -11283.6 76.4257 232.11 80.1212 -12729 GPRESSURE: 384500 631.261 56.8826 -204.987 -161.783 953.06 38.8735 35.3995 185.187 -703.066 PRESSAVG: 384500 489.728 21.8564 113.964 21.8564 703.951 30.2712 125.928 32.2651 -1328.83 GPRESSAVG: 384500 491.841 28.7472 116.056 16.6033 696.803 28.7558 121.468 31.3785 -1322.59 ENERGY: 384500 6400.5983 12295.6946 5025.0786 232.7156 -113803.7988 1520.3855 1.4695 0.0000 35277.8143 -53050.0423 309.0823 -88327.8566 -52865.2616 309.3949 -11951.2457 293.7516 454924.3761 -45.0516 -44.6498 SMD 384600 -7.70228 -12.9771 2.01781 0 0 -168.769 PRESSURE: 384600 -11773.8 67.6772 78.3788 67.6772 -10970.6 138.165 92.4048 138.68 -13202.3 GPRESSURE: 384600 578.672 51.3139 -74.9691 7.60455 1059.97 156.52 110.097 50.4406 -1287.92 PRESSAVG: 384600 543.51 48.9722 109.367 48.9722 764.071 -15.5398 123.134 -13.5835 -1294.19 GPRESSAVG: 384600 547.4 35.6896 114.854 61.0044 768.131 -20.791 114.346 -13.0332 -1295.06 ENERGY: 384600 6421.8511 12147.0976 5055.8984 240.5285 -113570.4940 1284.4862 1.6292 0.0000 35395.6263 -53023.3765 310.1145 -88419.0029 -52838.5354 309.9673 -11982.2635 116.9069 454783.9330 4.4626 6.8249 SMD 384700 -7.83174 -13.0036 2.28847 0 0 -263.141 PRESSURE: 384700 -11763.9 -98.6952 476.574 -98.6952 -11263.8 14.2492 490.954 19.8788 -13079 GPRESSURE: 384700 472.651 -203.633 501.122 -213.21 821.925 116.441 385.465 24.2826 -896.377 PRESSAVG: 384700 577.879 75.1899 157.403 75.1899 746.254 5.62921 179.586 3.75229 -1311.18 GPRESSAVG: 384700 571.635 84.4946 153.062 63.4562 744.363 20.1828 192.248 1.16815 -1312.84 ENERGY: 384700 6482.9299 12250.8027 5009.5471 243.4310 -113363.0347 1192.7620 1.8464 0.0000 35188.0179 -52993.6976 308.2955 -88181.7155 -52809.7057 309.4808 -12035.5697 132.7330 455279.5933 4.3174 1.0518 SMD 384800 -7.74806 -13.2811 2.23899 0 0 -246.299 PRESSURE: 384800 -12002.5 230.445 59.7839 230.445 -12330.4 -229.221 82.5695 -225.101 -14584.5 GPRESSURE: 384800 277.643 21.6888 223.024 54.4627 -35.5231 -234.057 43.7357 -103.343 -2281.38 PRESSAVG: 384800 586.035 -14.5116 213.992 -14.5116 714.762 65.9435 229.813 72.2483 -1353.16 GPRESSAVG: 384800 587.716 -22.2458 214.132 -13.8293 718.182 58.8276 232.418 73.3677 -1344.9 ENERGY: 384800 6442.6056 12162.6561 5018.7880 235.9794 -113119.5060 869.4270 3.5717 0.0000 35282.4540 -53104.0243 309.1229 -88386.4782 -52908.5221 309.2049 -12972.4769 -679.7534 457052.7653 -17.4527 -13.0008 SMD 384900 -7.95918 -13.1488 1.78411 0 0 -88.6252 PRESSURE: 384900 -11370.4 -327.519 347.083 -327.519 -11007.2 -160.16 357.71 -155.818 -13780.6 GPRESSURE: 384900 700.445 -390.309 281.539 -409.399 930.835 -185.011 225.784 -118.476 -1581.95 PRESSAVG: 384900 543.791 -80.0055 187.557 -80.0055 808.82 -34.2293 209.85 -35.3496 -1348.9 GPRESSAVG: 384900 552.568 -75.7689 177.402 -72.2465 804.246 -44.2448 198.745 -26.8332 -1358.57 ENERGY: 384900 6366.4517 12124.5527 5039.4114 251.6610 -113261.3095 1205.7311 1.2081 0.0000 35147.3106 -53124.9828 307.9389 -88272.2934 -52937.0456 308.2446 -12052.7636 16.4436 455983.2553 1.2386 -0.5860 SMD 385000 -7.66271 -12.9431 2.04219 0 0 -178.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 385000 -11302.7 -296.873 204.576 -296.873 -11313.1 222.34 216.88 222.46 -13846 GPRESSURE: 385000 379.328 50.931 177.662 -207.145 778.987 210.911 79.8628 54.4408 -1489.32 PRESSAVG: 385000 597.932 -119.151 178.352 -119.151 709.322 -85.0655 191.351 -85.2224 -1366.79 GPRESSAVG: 385000 600.103 -110.858 179.296 -121.427 705.656 -83.1712 197.752 -82.2116 -1364.26 TIMING: 385000 CPU: 8781.09, 0.0227722/step Wall: 8781.09, 0.0227722/step, 35.5183 hours remaining, 175.964844 MB of memory 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 6361.1005 12308.8600 5008.1700 256.3732 -113500.8550 1245.7233 1.8237 0.0000 35282.0555 -53036.7490 309.1194 -88318.8045 -52844.9115 308.4604 -12153.9394 -110.3360 456523.9168 -19.8455 -19.4998 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 -7.80427 -13.2592 1.75794 0 0 -80.2289 PRESSURE: 385100 -11366.3 -50.042 265.302 -50.042 -11592.4 -48.026 285.728 -57.5785 -13847.9 GPRESSURE: 385100 770.129 -19.2522 290.993 -131.02 606.551 68.2628 66.6031 -14.4038 -1427.81 PRESSAVG: 385100 595.472 -54.6633 146.339 -54.6633 626.873 65.425 166.257 56.6095 -1335.31 GPRESSAVG: 385100 588.752 -55.4175 149.476 -52.0027 635.515 72.3958 172.301 45.1534 -1332.87 ENERGY: 385100 6394.5377 12179.1289 4998.7737 247.5148 -113424.6426 1067.9478 1.9704 0.0000 35275.9746 -53258.7948 309.0661 -88534.7694 -53075.7633 309.2715 -12268.8951 -17.0432 456272.2836 -37.6533 -36.1993 SMD 385200 -7.60429 -13.0229 1.79137 0 0 -92.1872 PRESSURE: 385200 -11765.7 -297.419 243.453 -297.419 -11843.2 -282.026 264.069 -288.649 -13483.2 GPRESSURE: 385200 361.864 -209.618 180.535 -362.844 141.505 -53.0751 157.126 -25.1169 -1485.5 PRESSAVG: 385200 584.342 -76.2274 143.128 -76.2274 642.32 -82.5131 158.133 -86.5244 -1211.6 GPRESSAVG: 385200 590.564 -79.0981 155.604 -78.5372 637.003 -76.1963 142.689 -86.9104 -1213.91 ENERGY: 385200 6397.9792 12139.5782 5014.2984 258.9050 -113373.4827 1148.5468 2.6095 0.0000 35157.9489 -53253.6166 308.0321 -88411.5655 -53064.1047 308.8220 -12364.0361 -327.3760 456920.4592 5.0223 4.5510 SMD 385300 -7.80613 -12.9507 1.91236 0 0 -134.566 PRESSURE: 385300 -11560.5 -136.301 240.487 -136.301 -11293.2 282.724 259.348 280.369 -13557.2 GPRESSURE: 385300 894.596 116.915 -13.6116 -43.8649 924.233 302.097 445.016 293.364 -1323.68 PRESSAVG: 385300 756.285 -123.385 174.282 -123.385 673.27 30.2738 193.029 25.3409 -1366.76 GPRESSAVG: 385300 745.831 -134.468 167.585 -115.786 671.129 22.4523 200.7 27.7188 -1362 ENERGY: 385300 6318.1986 12202.9514 5015.0425 232.8177 -113299.9131 1105.4418 3.4496 0.0000 35331.3289 -53090.6827 309.5511 -88422.0116 -52899.2301 308.3226 -12136.9825 165.0496 456154.5595 20.9325 18.3200 SMD 385400 -7.80133 -12.8115 2.20443 0 0 -236.377 PRESSURE: 385400 -11506.1 -54.3029 5.64276 -54.3029 -11303.4 52.6746 20.1501 39.0509 -13248 GPRESSURE: 385400 760.308 -161.346 -17.2342 -152.957 781.081 -100.489 225.04 -10.9565 -1067.97 PRESSAVG: 385400 661.887 -56.5732 143.585 -56.5732 745.141 38.5483 159.096 30.7909 -1417.32 GPRESSAVG: 385400 668.374 -40.8394 139.395 -59.0093 739.5 33.4171 168.078 32.8663 -1410.61 ENERGY: 385400 6365.1882 12165.0311 5021.3999 239.0582 -113371.7172 1252.6149 2.7913 0.0000 35340.3237 -52985.3099 309.6299 -88325.6336 -52789.1024 309.0660 -12019.1755 157.8071 455282.5851 -3.4297 -0.9104 SMD 385500 -7.77759 -13.2712 2.03364 0 0 -177.394 PRESSURE: 385500 -11952.2 11.9638 31.9427 11.9638 -11135.2 -52.663 52.4171 -81.3869 -13363.2 GPRESSURE: 385500 578.682 -89.7164 21.9922 35.6809 927.92 48.6809 -1.82984 -32.6204 -1091.84 PRESSAVG: 385500 668.214 -20.7595 62.2278 -20.7595 686.198 98.5481 76.8711 81.0392 -1380.18 GPRESSAVG: 385500 662.076 -30.5075 71.3124 -25.3797 692.799 113.104 68.8182 84.7463 -1387.69 ENERGY: 385500 6372.2087 12174.2510 5026.1217 255.2305 -113467.3478 1403.7568 3.3209 0.0000 35199.2993 -53033.1590 308.3944 -88232.4583 -52851.4196 308.7601 -12150.1739 138.2534 455597.1654 -8.5888 -10.9400 SMD 385600 -8.24657 -13.1187 2.16096 0 0 -221.972 PRESSURE: 385600 -11762.2 -26.7517 44.9855 -26.7517 -11550 -308.692 58.7227 -319.493 -13801.1 GPRESSURE: 385600 580.492 -54.244 71.4772 -48.6376 638.492 -188.57 149.313 -165.923 -1524.22 PRESSAVG: 385600 567.589 -62.7196 76.943 -62.7196 770.13 -32.3591 89.1266 -49.2263 -1413.27 GPRESSAVG: 385600 566.023 -61.6831 70.1422 -58.4987 772.6 -43.972 99.985 -56.5255 -1410.21 ENERGY: 385600 6378.9747 12215.3005 5064.6546 243.5387 -113167.7231 968.8291 1.5167 0.0000 35230.7759 -53064.1329 308.6701 -88294.9088 -52878.2712 308.7671 -12371.0846 -101.7447 455939.0758 -25.1853 -23.8620 SMD 385700 -7.73637 -13.2823 1.66054 0 0 -48.4766 PRESSURE: 385700 -11835.6 -157.271 83.9002 -157.271 -11536.1 106.125 107.656 81.0889 -13883.5 GPRESSURE: 385700 362.999 -136.482 3.50755 -80.6293 703.818 200.132 11.5672 -135.196 -1465.34 PRESSAVG: 385700 667.952 -199.398 157.138 -199.398 764.694 -59.3037 179.894 -82.3092 -1376.8 GPRESSAVG: 385700 660.96 -205.689 160.27 -199.226 768.848 -51.6401 163.05 -85.5655 -1381.29 ENERGY: 385700 6341.4928 12021.5103 5013.1865 251.9314 -113172.9362 1090.3556 2.4242 0.0000 35379.7737 -53072.2616 309.9756 -88452.0353 -52890.6812 309.3366 -12418.4092 -132.8413 455133.5916 18.6144 16.1725 SMD 385800 -8.04758 -13.1476 1.65235 0 0 -45.9775 PRESSURE: 385800 -11693 -106.259 233.061 -106.259 -11297.5 -191.092 253.107 -191.263 -13970 GPRESSURE: 385800 411.009 -122.998 159.032 -142.787 853.434 45.4675 173.989 -213.313 -1682.09 PRESSAVG: 385800 663.883 -207.408 62.9577 -207.408 773.477 -39.0902 78.6249 -46.549 -1406.17 GPRESSAVG: 385800 668.977 -206.528 64.4203 -207.781 765.639 -50.8189 85.3846 -47.0775 -1403.21 ENERGY: 385800 6326.5875 12160.0206 5008.0621 253.6586 -113202.5746 1127.1701 1.6051 0.0000 35235.5818 -53089.8888 308.7123 -88325.4706 -52906.2573 308.8632 -12320.1853 -139.2147 454966.0991 10.3966 10.4701 SMD 385900 -7.44968 -12.851 1.67624 0 0 -54.6241 PRESSURE: 385900 -10910.6 71.1441 76.6984 71.1441 -11186.4 -301.618 94.9653 -307.258 -12873.9 GPRESSURE: 385900 1050.65 -100.744 30.0008 -208.553 1063.59 82.9566 225.173 -85.8718 -794.862 PRESSAVG: 385900 722.84 -81.8105 51.4343 -81.8105 781.658 -82.8016 76.3342 -90.905 -1466.96 GPRESSAVG: 385900 722.504 -82.5956 61.6291 -78.7308 787.401 -74.0426 70.7313 -86.131 -1468.52 ENERGY: 385900 6280.4572 12222.2329 5047.6613 270.6821 -113446.9336 1245.1662 2.4082 0.0000 35178.7334 -53199.5923 308.2142 -88378.3257 -53008.9040 309.1327 -11656.9501 439.7935 454225.2841 12.5123 13.7949 SMD 386000 -8.02887 -12.9666 2.0558 0 0 -186.831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 386000 -11339.9 -30.2412 402.063 -30.2412 -11732.9 138.383 414.948 128.226 -13033.7 GPRESSURE: 386000 825.977 -10.6156 245.504 -48.2025 765.822 -81.4163 135.881 -76.3474 -974.367 PRESSAVG: 386000 676.744 -71.4598 110.917 -71.4598 611.401 -115.384 128.54 -121.619 -1386.23 GPRESSAVG: 386000 679.337 -68.1211 100.751 -77.5694 611.792 -111.893 134.549 -118.64 -1386.83 TIMING: 386000 CPU: 8803.84, 0.0227443/step Wall: 8803.84, 0.0227443/step, 35.4685 hours remaining, 175.964844 MB of memory 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 6379.1176 12051.8214 5008.5942 257.7047 -113373.2564 1251.0289 2.2386 0.0000 35181.1442 -53241.6068 308.2353 -88422.7510 -53051.7764 308.8122 -12035.5054 205.8106 454633.2998 -32.6937 -31.9013 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 -7.74648 -13.2443 2.64449 0 0 -391.683 PRESSURE: 386100 -11785.8 -119.16 273.597 -119.16 -12075 -164.82 291.374 -171.749 -14200.3 GPRESSURE: 386100 70.4466 182.667 70.3082 23.9845 86.7374 -48.2391 345.489 -97.4933 -1944.55 PRESSAVG: 386100 675.082 -79.9297 90.1719 -79.9297 642.072 -37.6697 101.168 -48.0943 -1323.59 GPRESSAVG: 386100 675.083 -80.5919 88.2451 -74.623 641.091 -51.431 107.332 -52.1743 -1319.12 ENERGY: 386100 6475.4191 12173.8031 5037.8987 239.0989 -113349.4909 1178.5219 2.6325 0.0000 35016.9397 -53225.1770 306.7966 -88242.1167 -53041.4439 308.8434 -12687.0606 -595.7903 456015.4719 -2.1454 -0.9837 SMD 386200 -7.82374 -13.1279 2.39339 0 0 -304.799 PRESSURE: 386200 -11805.6 162.566 -12.5602 162.566 -11928.2 209.395 -4.66488 196.399 -14045.1 GPRESSURE: 386200 202.285 -73.6026 -46.201 137.256 173.587 344.727 205.078 149.621 -1809.73 PRESSAVG: 386200 604.031 24.3682 -15.7379 24.3682 766.15 9.3806 -3.77588 -0.500663 -1288.5 GPRESSAVG: 386200 609.515 26.9228 -14.9333 21.8912 765.241 16.4284 -4.27616 -2.00097 -1295.55 ENERGY: 386200 6421.9180 12152.1862 5018.2295 245.4745 -113074.7671 894.2595 2.2061 0.0000 35082.5031 -53257.9901 307.3711 -88340.4932 -53075.3326 308.0656 -12592.9742 -477.9530 455100.8950 27.2284 26.4025 SMD 386300 -8.10103 -13.3789 2.30144 0 0 -273.207 PRESSURE: 386300 -11477 -88.278 -81.1678 -88.278 -11720.1 131.243 -79.9339 116.317 -13652.1 GPRESSURE: 386300 868.297 -68.9372 -206.077 -61.7437 939.226 39.2484 -128.858 198.009 -1316.71 PRESSAVG: 386300 564.345 -60.8957 69.0306 -60.8957 740.041 -55.0198 81.865 -72.2968 -1262.67 GPRESSAVG: 386300 563.086 -66.1693 69.0623 -66.6713 740.145 -55.8777 79.8819 -64.0622 -1260.15 ENERGY: 386300 6360.4377 12175.5121 4981.8594 270.7895 -113524.1789 1241.4256 1.5677 0.0000 35234.0041 -53258.5827 308.6984 -88492.5868 -53070.4092 307.9146 -12283.1042 163.6032 453882.1962 13.9065 14.3605 SMD 386400 -7.83376 -13.3944 1.82551 0 0 -108.217 PRESSURE: 386400 -11642.8 -82.4225 34.2301 -82.4225 -11258 160.622 40.9296 148.298 -13557.1 GPRESSURE: 386400 619.199 -34.9512 -70.2829 -139.744 943.054 127.69 -186.912 -28.4744 -1419.93 PRESSAVG: 386400 472.821 -71.0374 -22.29 -71.0374 727.316 12.4446 -23.0536 1.11634 -1215.59 GPRESSAVG: 386400 466.31 -71.6824 -28.8604 -73.8012 726.71 12.761 -24.5272 -2.95647 -1216.09 ENERGY: 386400 6338.4589 12225.9078 4983.5160 257.1735 -113298.7693 1182.3918 0.4859 0.0000 35078.4018 -53232.4337 307.3351 -88310.8354 -53046.5970 308.0356 -12152.6427 47.4423 455178.1005 -5.1529 -7.6889 SMD 386500 -7.92213 -13.1075 1.88003 0 0 -127.504 PRESSURE: 386500 -11758.5 -11.8058 25.1487 -11.8058 -11731.1 -115.318 27.6844 -111.42 -13285.1 GPRESSURE: 386500 333.631 -155.465 86.007 -89.1877 290.113 -126.714 -227.605 -21.9468 -1185.34 PRESSAVG: 386500 489.455 -110.67 -31.3169 -110.67 698.04 -73.683 -27.6424 -76.7925 -1176.38 GPRESSAVG: 386500 495.047 -99.3649 -25.2597 -114.027 696.918 -68.9714 -29.5405 -73.8481 -1178.61 ENERGY: 386500 6325.6486 12129.2998 4996.9456 260.1943 -113107.6911 1035.3038 0.9888 0.0000 35175.0552 -53184.2550 308.1820 -88359.3102 -52999.7640 308.5415 -12258.2333 -187.1994 456384.7239 3.7064 4.4506 SMD 386600 -7.74586 -13.1248 1.96464 0 0 -157.244 PRESSURE: 386600 -12115.2 371.7 203.177 371.7 -10828.9 -18.7915 208.463 -13.3243 -13153.1 GPRESSURE: 386600 555.798 265.43 176.879 203.897 1101.99 -135.16 151.413 86.4259 -887.13 PRESSAVG: 386600 490.996 -110.868 -36.5689 -110.868 607.967 -30.0842 -32.3656 -24.4949 -1058.95 GPRESSAVG: 386600 500.224 -122.614 -36.4927 -96.7361 609.407 -22.4322 -25.0342 -29.4045 -1062.44 ENERGY: 386600 6275.7230 12228.8019 4966.0461 252.7874 -113382.0878 1376.7797 0.4486 0.0000 35018.4545 -53263.0466 306.8099 -88281.5011 -53076.0122 308.2244 -12032.4139 256.8869 456596.4914 13.3370 15.7300 SMD 386700 -7.43787 -12.829 2.08529 0 0 -199.507 PRESSURE: 386700 -11709.9 -309.976 -133.651 -309.976 -12018.7 177.366 -123.685 185.982 -13134.8 GPRESSURE: 386700 699.928 -209.517 -6.89555 -136.922 380.026 94.374 -99.1865 157.823 -1029.78 PRESSAVG: 386700 487.385 -16.7544 -33.945 -16.7544 641.495 17.512 -22.3128 22.1688 -1142.88 GPRESSAVG: 386700 477.783 -7.18341 -28.363 -13.5069 646.785 8.8689 -30.1819 16.1465 -1136.75 ENERGY: 386700 6336.9281 12219.5977 5043.3064 273.8524 -113631.6051 1352.4348 0.8216 0.0000 35133.9875 -53270.6764 307.8221 -88404.6640 -53090.9774 308.0791 -12287.8102 16.7253 457145.2429 -4.6682 -4.0621 SMD 386800 -7.96059 -13.0962 2.12674 0 0 -214.252 PRESSURE: 386800 -12289.1 -314.665 225.056 -314.665 -11666.8 128.395 239.004 129.067 -13450.9 GPRESSURE: 386800 189.034 -131.723 225.175 -115.836 497.922 143.354 26.5778 178.806 -1652.48 PRESSAVG: 386800 412.886 2.37986 18.0567 2.37986 615.209 39.9726 32.4984 44.2989 -1063.99 GPRESSAVG: 386800 413.546 4.233 5.7518 -13.574 614.483 37.3466 32.821 53.4674 -1074.37 ENERGY: 386800 6301.8389 12172.4809 5008.1496 244.3421 -113424.4194 1102.4101 1.2658 0.0000 35337.7481 -53256.1838 309.6074 -88593.9319 -53064.7088 308.9608 -12468.9280 -321.8430 457138.2586 -11.9643 -15.4475 SMD 386900 -8.34415 -12.7188 1.49662 -0 0 4.29936 PRESSURE: 386900 -11916.8 -264.082 314.606 -264.082 -11292.6 366.326 328.988 357.733 -12899.2 GPRESSURE: 386900 447.83 -310.579 75.5799 -187.805 913.09 100.798 67.122 200.543 -987.98 PRESSAVG: 386900 593.342 -110.082 142.983 -110.082 618.303 63.972 156.371 57.283 -1163.49 GPRESSAVG: 386900 596.572 -119.171 152.742 -107.216 614.992 68.8803 155.827 55.6239 -1150.61 ENERGY: 386900 6210.6089 12257.3846 5019.0237 251.8033 -113719.2311 1593.4992 1.2417 0.0000 35141.0594 -53244.6104 307.8841 -88385.6697 -53057.5262 308.8441 -12036.1867 124.3132 456314.6901 16.0506 20.3170 SMD 387000 -7.90597 -13.072 2.2054 0 0 -242.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 387000 -11912.5 -236.999 66.8183 -236.999 -10890.4 -155.891 80.1635 -156.217 -12439.1 GPRESSURE: 387000 654.306 -279.316 -274.505 -194.328 1351.48 -189.264 -259.594 103.746 -551.834 PRESSAVG: 387000 441.864 -21.1659 179.564 -21.1659 649.802 36.8417 193.202 32.7858 -1123.03 GPRESSAVG: 387000 441.466 -20.048 178.317 -12.8572 654.904 39.2077 179.252 21.3249 -1127.03 TIMING: 387000 CPU: 8826.62, 0.0227807/step Wall: 8826.62, 0.0227807/step, 35.5189 hours remaining, 175.964844 MB of memory 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 6322.0004 12315.1989 4964.7202 268.2783 -113676.4342 1419.3435 1.2927 0.0000 35154.7560 -53230.8441 308.0041 -88385.6001 -53047.2372 308.6301 -11747.3308 484.6497 455952.3473 -10.4552 -10.2189 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 -7.59696 -13.0239 1.90349 0 0 -137.74 PRESSURE: 387100 -11957.9 62.922 745.415 62.922 -11630.8 -383.449 768.032 -382.871 -12792.3 GPRESSURE: 387100 697.246 107.243 311.751 -29.7497 726.191 -84.417 132.724 -109.536 -636.874 PRESSAVG: 387100 459.334 -60.8304 113.766 -60.8304 730.605 41.4946 136.109 39.1229 -1136.48 GPRESSAVG: 387100 456.481 -44.9187 112.98 -71.5449 725.258 39.7025 143.19 61.7176 -1135.29 ENERGY: 387100 6327.6648 12232.4067 4980.2477 252.1342 -113530.1542 1274.5182 1.7078 0.0000 35249.3558 -53212.1189 308.8329 -88461.4747 -53030.2837 308.1369 -12126.9867 262.1876 456154.5051 17.8203 15.4844 SMD 387200 -7.65735 -13.2162 2.20778 0 0 -243.794 PRESSURE: 387200 -12365.7 -312.086 220.801 -312.086 -11823.3 -266.225 243.982 -266.798 -13189.1 GPRESSURE: 387200 99.5874 -203.138 -13.7129 -364.652 545.935 -113.058 279.697 -161.356 -1004.26 PRESSAVG: 387200 518.5 -117.358 92.4994 -117.358 737.019 109.106 112.593 109.998 -1193.58 GPRESSAVG: 387200 521 -137.025 86.5621 -98.446 736.405 108.363 119.422 104.889 -1193.69 ENERGY: 387200 6354.0128 12196.1432 4986.7737 235.3077 -113285.2646 1148.6433 1.0920 0.0000 35133.6860 -53229.6058 307.8195 -88363.2918 -53047.7668 307.8274 -12459.3623 -119.5805 455748.3315 20.6476 21.2375 SMD 387300 -7.93868 -12.8972 1.61237 0 0 -37.2999 PRESSURE: 387300 -11777.4 117.836 271.663 117.836 -11452.5 -287.272 286.104 -283.131 -13211 GPRESSURE: 387300 658.23 -59.1983 171.795 21.0419 510.095 -99.7614 114.002 -141.435 -1082.44 PRESSAVG: 387300 441.727 -15.579 160.824 -15.579 750.705 39.8054 174.648 41.811 -1193.84 GPRESSAVG: 387300 442.49 -8.53297 170.947 -18.7563 742.995 30.6366 182.436 38.7366 -1189.17 ENERGY: 387300 6311.0166 12212.4026 5026.9509 268.1515 -113197.6376 1025.4975 1.1836 0.0000 35045.1146 -53307.3204 307.0435 -88352.4349 -53117.8038 308.2629 -12146.9669 28.6288 456506.0851 -0.4695 -1.2275 SMD 387400 -8.10254 -13.0372 1.86022 0 0 -123.75 PRESSURE: 387400 -11732.8 5.34767 220.872 5.34767 -11034.5 -62.0465 233.563 -61.5202 -13320.4 GPRESSURE: 387400 271.44 -152.841 74.6125 -130.888 739.675 2.66598 129.696 -104.718 -1206.77 PRESSAVG: 387400 339.132 -61.7261 45.6887 -61.7261 799.178 -12.8503 59.9868 -10.7062 -1205.13 GPRESSAVG: 387400 335.363 -61.5674 38.9961 -63.7878 796.79 -10.8459 50.1335 -18.6143 -1212.97 ENERGY: 387400 6334.9544 12135.1005 5032.0078 238.8545 -113467.1760 1165.4732 0.8078 0.0000 35243.3621 -53316.6155 308.7804 -88559.9776 -53126.8562 307.7723 -12029.2476 -65.2197 455874.5713 -22.2733 -26.9386 SMD 387500 -7.5803 -13.2213 1.51697 0 0 -4.8524 PRESSURE: 387500 -11419.8 164.792 19.0605 164.792 -11078.6 523.449 37.6887 511.047 -13510 GPRESSURE: 387500 586.293 172.782 -42.8045 -20.7368 672.748 282.111 -8.23874 200.074 -1311.46 PRESSAVG: 387500 498.903 -55.6816 81.2487 -55.6816 800.442 139.998 92.1465 133.429 -1266.78 GPRESSAVG: 387500 501.028 -55.0451 75.6713 -64.7307 812.644 142.215 95.907 131.419 -1268.21 ENERGY: 387500 6395.8051 12148.1762 4996.1921 280.0778 -113212.2095 1161.1911 0.7164 0.0000 35020.6102 -53209.4405 306.8288 -88230.0508 -53028.0128 308.6066 -12002.8183 -17.4727 455835.1576 10.8542 15.1539 SMD 387600 -8.23485 -12.9287 1.86331 0 0 -125.519 PRESSURE: 387600 -11830 218.559 -222.618 218.559 -10723.6 344.664 -216.953 345.68 -13477.5 GPRESSURE: 387600 508.013 30.294 -51.8937 250.223 1327.83 207.502 -141.847 99.3567 -1219.07 PRESSAVG: 387600 436.614 -19.3646 -47.7043 -19.3646 981.943 121.609 -32.5048 112.236 -1364.41 GPRESSAVG: 387600 441.464 -9.53187 -37.0883 -13.7742 982.513 123.076 -38.613 109.612 -1357.34 ENERGY: 387600 6374.7793 12258.2317 5035.5223 256.5798 -113682.2478 1340.4877 0.5109 0.0000 35172.7321 -53243.4039 308.1616 -88416.1360 -53055.6683 308.8404 -12010.3681 205.5920 453884.8972 18.0484 22.2122 SMD 387700 -7.76973 -12.9872 1.92069 0 0 -145.797 PRESSURE: 387700 -11546 135.681 -27.6006 135.681 -11579.4 24.5937 -22.003 34.4006 -13102.3 GPRESSURE: 387700 649.386 86.8823 -112.904 -46.3302 943.755 -57.9027 -13.8167 3.97993 -878.057 PRESSAVG: 387700 494.784 -55.9648 11.4358 -55.9648 903.846 42.9527 16.5346 49.6686 -1369.4 GPRESSAVG: 387700 492.108 -63.4297 1.49907 -57.9197 901.773 43.8337 15.3724 51.0311 -1372.02 ENERGY: 387700 6274.8795 12120.3833 5023.8997 264.4315 -113331.5838 1175.1161 0.7569 0.0000 35233.8598 -53238.2569 308.6972 -88472.1167 -53056.3589 309.2650 -12075.9129 238.3614 454471.7133 9.7443 7.2866 SMD 387800 -7.51841 -12.8747 1.90061 0 0 -139.169 PRESSURE: 387800 -11897.3 -5.3825 330.056 -5.3825 -11974.8 -383.925 339.564 -372.932 -13640.3 GPRESSURE: 387800 139.686 -46.1148 138.811 -48.1207 497.844 -442.852 93.7883 -256.914 -1430.04 PRESSAVG: 387800 472.678 28.8814 75.4753 28.8814 815.385 -10.1968 85.9024 -6.37134 -1257.12 GPRESSAVG: 387800 471.539 35.3048 70.1954 33.8175 813.155 -0.0352705 99.3894 -4.37343 -1254.01 ENERGY: 387800 6386.2611 12228.4586 5031.2007 265.1705 -113502.3755 1052.4833 0.9342 0.0000 35299.1287 -53238.7384 309.2690 -88537.8672 -53056.4140 308.7826 -12504.1330 -264.1690 455648.1900 10.3128 10.2279 SMD 387900 -8.21645 -12.5495 1.93934 0 0 -152.973 PRESSURE: 387900 -11658.1 -37.4339 396.354 -37.4339 -11101.5 252.428 414.186 260.699 -13908.1 GPRESSURE: 387900 738.483 23.3273 299.981 124.472 851.414 236.611 366.61 261.387 -1338.76 PRESSAVG: 387900 437.793 45.8576 165.734 45.8576 843.022 65.6477 178.197 76.8269 -1295.75 GPRESSAVG: 387900 433.608 43.7596 180.055 35.9218 841.75 63.3995 171.231 80.2645 -1287.71 ENERGY: 387900 6357.6440 12141.3331 5027.6885 248.7805 -113445.5817 1267.4601 1.7787 0.0000 35217.3120 -53183.5847 308.5522 -88400.8968 -52998.5973 308.9953 -12222.5707 83.7115 454966.4855 -4.9769 -4.1179 SMD 388000 -8.37105 -12.5715 2.12844 0 0 -219.013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 388000 -11868.2 -22.7692 212.345 -22.7692 -10984.1 162.316 226.546 159.721 -13299.4 GPRESSURE: 388000 555.934 -14.3393 254.746 71.7374 1089.54 227.934 114.507 216.509 -905.269 PRESSAVG: 388000 484.32 53.6315 112.13 53.6315 836.27 141.055 129.583 142.3 -1333.17 GPRESSAVG: 388000 480.963 56.0588 111.133 55.9559 834.142 128.049 130.797 149.636 -1332.18 TIMING: 388000 CPU: 8849.44, 0.0228224/step Wall: 8849.44, 0.0228224/step, 35.5775 hours remaining, 175.964844 MB of memory 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 6460.4634 12198.2434 5014.8567 247.6302 -113659.2172 1530.9981 1.3819 0.0000 35024.9475 -53180.6961 306.8668 -88205.6436 -53001.6662 309.0169 -12050.5772 246.7351 455110.7437 -4.1925 -5.6926 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 -8.12372 -12.7862 2.26309 0 0 -266.135 PRESSURE: 388100 -11637.3 -164.97 -29.1122 -164.97 -11241 297.332 -16.0488 297.951 -13039.1 GPRESSURE: 388100 522.242 101.656 53.6484 -229.949 706.799 246.271 -117.906 294.034 -993.611 PRESSAVG: 388100 528.266 -69.0237 212.265 -69.0237 762.548 74.188 226.316 75.2741 -1323.93 GPRESSAVG: 388100 536.868 -81.3072 208.253 -57.9997 761.792 69.0086 227.918 69.3283 -1340.1 ENERGY: 388100 6296.7404 12205.0352 4999.5561 263.4466 -113390.8765 1284.1969 1.2037 0.0000 35268.9680 -53071.7296 309.0048 -88340.6976 -52883.7184 309.2968 -11972.4686 78.4765 456492.8720 -11.0383 -13.8140 SMD 388200 -7.55085 -13.0655 1.92568 0 0 -149.269 PRESSURE: 388200 -11263.2 133.29 75.7088 133.29 -11030.9 174.516 77.8776 172.733 -13635.1 GPRESSURE: 388200 564.582 23.4421 27.8988 61.715 1067.73 72.2478 169.509 -13.331 -1419.56 PRESSAVG: 388200 501.665 35.8923 155.206 35.8923 725.474 44.3529 164.034 43.9804 -1314.11 GPRESSAVG: 388200 490.563 45.2008 150.767 16.3873 735.525 56.1869 168.658 43.3507 -1302.19 ENERGY: 388200 6378.8508 12118.3047 4962.9210 250.4713 -113762.6095 1502.6764 1.1460 0.0000 35450.4720 -53097.7674 310.5950 -88548.2394 -52909.6736 309.5675 -11976.3852 70.9166 455872.7343 -28.9889 -25.3664 LDB: ============= START OF LOAD BALANCING ============== 8862.64 LDB: ============== END OF LOAD BALANCING =============== 8862.64 SMD 388300 -7.73061 -12.8672 1.97916 0 0 -168.196 PRESSURE: 388300 -11581.6 -121.849 210.164 -121.849 -11142.6 151.614 220.066 154.578 -13804.2 GPRESSURE: 388300 828.718 -167.853 369.635 -97.8289 756.571 55.7488 327.056 -175.149 -1640.28 PRESSAVG: 388300 577.815 -13.2712 85.6406 -13.2712 785.142 6.42584 94.3113 4.33677 -1307.08 GPRESSAVG: 388300 592.148 -25.6666 98.002 21.2204 780.02 8.1606 85.7229 2.41585 -1318 ENERGY: 388300 6307.7437 12276.8250 5068.5747 249.6869 -113450.9239 1251.3314 1.5230 0.0000 35228.2062 -53067.0328 308.6476 -88295.2390 -52884.9922 309.3514 -12176.1599 -18.3315 455623.7305 18.6252 18.0574 LDB: ============= START OF LOAD BALANCING ============== 8864.91 LDB: TIME 8864.91 LOAD: AVG 1.56537 MAX 1.62863 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28629 LDB: TIME 8864.91 LOAD: AVG 1.56537 MAX 1.62863 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28629 LDB: ============== END OF LOAD BALANCING =============== 8864.91 SMD 388400 -8.08876 -12.5679 1.59943 0 0 -36.6271 PRESSURE: 388400 -11853.2 -42.2126 403.23 -42.2126 -10544.4 -0.451219 415.861 6.02256 -14255.7 GPRESSURE: 388400 549.134 -7.5203 203.142 -274.484 1273.2 99.5021 216.199 -154.356 -1536.54 PRESSAVG: 388400 718 18.9559 51.3719 18.9559 769.581 74.6232 63.3702 79.9439 -1373.4 GPRESSAVG: 388400 714.64 32.3653 39.7609 -0.91813 771.511 65.1503 58.0149 74.626 -1369.52 ENERGY: 388400 6376.9936 12287.3170 5030.4695 257.3711 -113596.8183 1257.8606 1.2717 0.0000 35402.4038 -52983.1311 310.1738 -88385.5349 -52799.0729 310.1369 -12217.7659 95.2664 455170.2644 38.0593 38.8760 SMD 388500 -8.31854 -12.9054 2.21296 0 0 -250.111 PRESSURE: 388500 -11194 -256.121 -43.4365 -256.121 -10366.1 70.1302 -29.6177 84.3831 -13413.7 GPRESSURE: 388500 1148.33 -399.858 -127.365 -186.727 1429.55 37.9929 -178.131 54.0397 -1172.3 PRESSAVG: 388500 623.378 -26.9014 100.145 -26.9014 839.875 -0.828303 113.522 12.6404 -1508.96 GPRESSAVG: 388500 624.627 -37.9658 105.012 -30.3856 836.181 7.37708 121.761 14.7815 -1498.5 ENERGY: 388500 6295.7316 12231.8155 5036.8430 243.7118 -113422.2260 1287.7829 1.3581 0.0000 35279.8375 -53045.1457 309.1000 -88324.9831 -52852.7996 309.5491 -11657.9125 468.5268 456235.8232 -15.2349 -12.5639 SMD 388600 -7.99389 -13.099 2.19969 0 0 -245.848 PRESSURE: 388600 -11674.6 -431.639 661.481 -431.639 -11159.6 109.975 677.918 112.667 -13653.9 GPRESSURE: 388600 660.464 -340.366 487.685 -354.152 973.195 76.8778 531.296 195.966 -1438.77 PRESSAVG: 388600 682.758 -49.6697 17.118 -49.6697 819.595 -59.2662 31.8517 -49.6105 -1361.45 GPRESSAVG: 388600 670.983 -43.6394 15.3521 -53.734 829.684 -57.1154 35.831 -54.3917 -1365.03 ENERGY: 388600 6345.1889 12108.9525 5027.6849 246.8784 -113365.8708 1291.0367 1.2346 0.0000 35249.9676 -53094.9272 308.8383 -88344.8948 -52912.5587 309.9704 -12162.6836 64.9620 455909.2971 46.9684 45.2132 SMD 388700 -7.93263 -13.2844 2.00223 0 0 -177.599 PRESSURE: 388700 -11270.6 -43.8712 -87.2282 -43.8712 -11936.6 -36.7952 -76.0503 -31.962 -13717.3 GPRESSURE: 388700 808.495 -81.7959 -83.6864 57.6524 501.235 -111.874 -168.219 40.1009 -1496.46 PRESSAVG: 388700 619.715 -71.2648 138.397 -71.2648 641.738 -9.12451 153.848 -7.83437 -1316.54 GPRESSAVG: 388700 618.647 -71.1682 141.785 -65.0936 637.134 -8.06405 139.431 -6.69629 -1319.66 ENERGY: 388700 6371.6236 12230.7919 5031.0387 246.1745 -113322.8164 1187.1948 1.1901 0.0000 35179.3461 -53075.4568 308.2196 -88254.8028 -52885.0209 308.5055 -12308.1884 -62.2425 455246.8631 -18.3609 -21.2939 SMD 388800 -7.90083 -13.1879 2.20121 0 0 -247.07 PRESSURE: 388800 -10708.4 133.204 -217.404 133.204 -11458.9 7.31632 -201.306 14.5347 -13475.1 GPRESSURE: 388800 1004.77 -92.9136 -16.376 -21.0773 650.482 -44.7416 -142.414 -218.153 -1342.32 PRESSAVG: 388800 761.544 -110.077 110.9 -110.077 694.348 -112.182 124.953 -108.745 -1394.51 GPRESSAVG: 388800 762.59 -109.666 106.811 -113.779 691.675 -118.188 134.977 -104.997 -1396.48 ENERGY: 388800 6367.3192 12257.6427 5013.1375 277.2583 -113187.7323 1224.2648 1.5538 0.0000 35017.6036 -53028.9522 306.8025 -88046.5558 -52847.6583 308.4981 -11880.7731 104.3111 456475.2601 20.4601 19.2613 SMD 388900 -7.34947 -12.7716 2.09967 0 0 -212.143 PRESSURE: 388900 -11301.5 -103.145 461.84 -103.145 -11903.8 -177.335 477.21 -164.956 -13190 GPRESSURE: 388900 820.042 -237.662 383.838 -146.062 652.512 -163.035 376.816 -142.91 -1316.63 PRESSAVG: 388900 738.091 -51.8445 122.909 -51.8445 525.031 -76.2512 140.213 -67.078 -1281.7 GPRESSAVG: 388900 738.206 -50.4751 122.825 -52.4795 527.927 -72.4661 135.938 -72.2179 -1279.09 ENERGY: 388900 6240.2588 12179.6263 5016.8563 256.8111 -113178.5824 1116.5151 1.7358 0.0000 35436.3988 -52930.3802 310.4717 -88366.7790 -52744.0701 309.0909 -12131.7689 51.9734 456593.5647 -6.1918 -4.3200 SMD 389000 -7.27607 -12.7738 2.40541 0 0 -318.703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 389000 -10985.9 -349.758 225.935 -349.758 -11101.2 -303.798 253.467 -295.476 -13461.6 GPRESSURE: 389000 908.486 -284.419 194.479 -348.141 793.494 -121.47 129.146 -166.847 -1088.71 PRESSAVG: 389000 692.876 -154.175 166.191 -154.175 633.393 26.7486 190.385 32.9051 -1296.64 GPRESSAVG: 389000 699.793 -158.277 168.3 -152.588 628.25 19.4815 190.37 43.014 -1294.54 TIMING: 389000 CPU: 8872.18, 0.0227404/step Wall: 8872.18, 0.0227404/step, 35.4434 hours remaining, 175.964844 MB of memory 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 6359.9462 12325.3471 5049.7628 231.4628 -113454.1088 1215.3842 3.3235 0.0000 35354.9137 -52913.9684 309.7578 -88268.8821 -52732.1964 309.7561 -11849.5695 204.4248 456526.2319 9.8760 11.1662 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 -8.06714 -12.9958 1.74346 0 0 -89.0914 PRESSURE: 389100 -11884.5 -188.304 505.873 -188.304 -12103.2 138.777 522.031 153.758 -13875.6 GPRESSURE: 389100 273.917 -93.5933 372.081 -144.599 96.469 113.555 381.805 -3.00217 -1769.32 PRESSAVG: 389100 684.117 -133.596 51.9568 -133.596 592.435 -136.446 72.8254 -123.408 -1310.49 GPRESSAVG: 389100 685.145 -133.962 45.1711 -120.251 594.05 -124.464 77.2074 -113.405 -1309.74 ENERGY: 389100 6376.1265 12168.3593 5026.1347 243.9928 -112925.4203 920.4451 2.0614 0.0000 35246.2310 -52942.0695 308.8056 -88188.3005 -52756.8062 309.2844 -12621.0887 -466.3096 456682.6972 -11.3119 -10.1822 SMD 389200 -7.88983 -12.9 2.41937 0 0 -324.247 PRESSURE: 389200 -10949.3 -308.711 58.4738 -308.711 -11320.6 58.4653 77.6418 79.4032 -14059.9 GPRESSURE: 389200 1034.42 -292.254 -66.1194 -226.575 963.854 64.033 106.853 95.5195 -1590.11 PRESSAVG: 389200 756.427 -222.405 46.6559 -222.405 597.293 -28.792 64.9497 -11.2417 -1372.52 GPRESSAVG: 389200 756.793 -222.142 64.4551 -233.852 595.637 -36.0725 54.2348 -19.4938 -1373.06 ENERGY: 389200 6328.6079 12066.8665 5051.6740 249.0907 -113191.1251 1281.5654 2.1502 0.0000 35262.7240 -52948.4465 308.9501 -88211.1705 -52766.7145 308.9825 -12109.9297 136.0563 456283.4941 -6.2664 -6.8759 SMD 389300 -7.82665 -13.0852 1.88113 0 0 -137.614 PRESSURE: 389300 -11780.8 -670.042 -277.171 -670.042 -11378.2 -323.077 -251.668 -316.353 -13804.5 GPRESSURE: 389300 251.945 -450.91 -552.126 -523.467 643.976 -108.12 -361.784 -232.411 -1601.26 PRESSAVG: 389300 789.723 -226.602 -27.1239 -226.602 592.546 -4.48325 2.28623 4.97317 -1310.41 GPRESSAVG: 389300 782.623 -222.954 -33.5447 -227.429 588.728 -6.93585 21.4022 8.76243 -1313.26 ENERGY: 389300 6400.8183 12250.5470 5032.4456 245.6697 -113243.6251 1112.6906 2.3198 0.0000 35299.6094 -52899.5247 309.2732 -88199.1341 -52715.0638 310.0647 -12321.1631 -235.1139 456179.2799 23.9522 19.3620 SMD 389400 -7.77405 -13.1319 2.41458 0 0 -323.278 PRESSURE: 389400 -11081.7 145.524 -271.954 145.524 -11433.6 -78.4752 -253.393 -77.337 -13706.6 GPRESSURE: 389400 1190.64 165.686 -233.775 99.7236 825.344 184.445 -213.07 95.1208 -1374.36 PRESSAVG: 389400 664.349 -149.724 -17.5018 -149.724 617.255 -109.398 4.14195 -105.696 -1352.73 GPRESSAVG: 389400 675.53 -155.397 -24.2978 -149.801 628.41 -98.2266 -5.36454 -113.939 -1360.3 ENERGY: 389400 6306.9304 12212.6019 5032.4631 238.7469 -113185.3078 1194.6069 1.3016 0.0000 35254.9039 -52943.7530 308.8815 -88198.6569 -52759.3994 309.1373 -12073.9885 213.8737 456614.3606 -23.7095 -18.7863 SMD 389500 -8.03023 -13.3048 1.9054 0 0 -146.739 PRESSURE: 389500 -10994.4 -468.821 188.167 -468.821 -11560.1 -462.166 194.198 -450.74 -13265 GPRESSURE: 389500 1057.55 -428.4 154.583 -342.507 858.361 -143.236 61.8986 -245.029 -1054.43 PRESSAVG: 389500 698.359 -41.1306 -101.463 -41.1306 683.243 -8.43738 -83.5954 -6.29581 -1317.41 GPRESSAVG: 389500 694.463 -48.9305 -96.0914 -42.3418 665.614 -19.7246 -87.7515 2.14074 -1309.64 ENERGY: 389500 6336.6909 12182.8968 5030.4294 244.1043 -113293.4652 1266.4787 0.7999 0.0000 35303.5566 -52928.5087 309.3078 -88232.0653 -52736.7792 309.1545 -11939.7936 287.1601 456108.2368 21.3965 16.8129 SMD 389600 -7.90663 -13.0989 2.22525 0 0 -258.202 PRESSURE: 389600 -11936.9 -417.393 -158.073 -417.393 -11660 -126.106 -150.949 -116.946 -13940.2 GPRESSURE: 389600 108.134 -409.21 -183.668 -458.02 370.324 2.54462 -48.7414 21.3701 -1837.78 PRESSAVG: 389600 695.564 -113.218 -4.53636 -113.218 618.714 52.3248 2.12781 61.2178 -1377.51 GPRESSAVG: 389600 691.127 -107.476 -12.0059 -110.82 623.365 50.0118 7.08307 53.8951 -1381.18 ENERGY: 389600 6322.4066 12267.7906 5066.4612 242.1916 -112982.5218 911.5295 0.6132 0.0000 35225.3263 -52946.2028 308.6224 -88171.5291 -52768.5437 309.2392 -12512.3759 -453.1061 456534.0625 -21.0786 -22.2303 SMD 389700 -7.75738 -13.2374 2.01794 0 0 -186.531 PRESSURE: 389700 -11541 -195.658 65.5758 -195.658 -11873.6 196.008 73.94 205.612 -12926.9 GPRESSURE: 389700 577.276 -115.986 -130.122 -192.288 510.32 -27.3489 -121.515 21.6378 -994.762 PRESSAVG: 389700 639.831 -77.4172 -16.171 -77.4172 666.007 -5.68882 -11.1756 3.93479 -1248.19 GPRESSAVG: 389700 646.231 -78.9083 -14.7688 -82.1102 674.815 -9.01834 -15.9575 6.06205 -1244.74 ENERGY: 389700 6359.2088 12288.2726 5056.9382 231.4160 -113148.1719 979.5257 0.9470 0.0000 35337.9341 -52893.9296 309.6090 -88231.8637 -52709.6057 309.5241 -12113.8459 30.9449 456184.3261 19.2161 25.4338 SMD 389800 -8.13715 -13.3837 2.0782 0 0 -207.812 PRESSURE: 389800 -12094.3 -389.557 215.595 -389.557 -11893.3 165.3 224.017 183.804 -13202.1 GPRESSURE: 389800 50.3165 -209.676 328.247 -163.047 517.843 -209.406 78.547 167.971 -1163.87 PRESSAVG: 389800 555.652 -129.501 67.6916 -129.501 649.308 36.8356 75.5613 53.8758 -1218.28 GPRESSAVG: 389800 555.054 -124.048 72.6857 -121.7 651.659 33.7785 80.0904 56.2843 -1219.14 ENERGY: 389800 6302.9314 12214.6448 5043.5328 247.3581 -113069.1468 959.9617 1.4842 0.0000 35364.1387 -52935.0952 309.8386 -88299.2339 -52743.1340 309.0922 -12396.5519 -198.5716 455717.9270 -4.4383 -4.1409 SMD 389900 -8.33342 -13.136 2.00952 0 0 -184.3 PRESSURE: 389900 -11743.6 -351.79 102.49 -351.79 -11599.5 -2.50196 110.702 2.94484 -13357.6 GPRESSURE: 389900 520.021 -73.6011 110.09 -273.399 613.172 -117.258 -6.72476 -182.305 -1142.11 PRESSAVG: 389900 521.923 -191.688 97.3357 -191.688 610.655 16.6114 105.173 27.1804 -1114.89 GPRESSAVG: 389900 519.613 -195.21 90.8859 -189.678 602.75 28.7475 107.577 18.0049 -1115.28 ENERGY: 389900 6431.3070 12270.9749 5007.0574 235.5494 -112965.0209 900.1146 0.8612 0.0000 35265.5698 -52853.5866 308.9750 -88119.1565 -52667.1402 309.2538 -12233.5745 -2.9708 455376.0836 5.8962 2.3599 SMDTITLE: TS CURRENT_POSITION FORCE SMD 390000 -8.23167 -13.4911 1.66602 0 0 -65.3188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 390000 -11437.8 -2.8506 48.2048 -2.8506 -11906.8 128.817 55.908 130.665 -13519.3 GPRESSURE: 390000 544.877 -120.461 -233.253 23.2442 477.927 -73.3978 126.693 -108.693 -1502.1 PRESSAVG: 390000 609.753 -207.161 74.3489 -207.161 694.744 4.47836 79.9486 7.80057 -1180.6 GPRESSAVG: 390000 606.628 -199.237 84.6962 -214.164 698.328 -6.48511 80.566 18.9185 -1185.05 TIMING: 390000 CPU: 8894.97, 0.0227914/step Wall: 8894.97, 0.0227914/step, 35.5165 hours remaining, 175.964844 MB of memory 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 6418.7250 12331.9377 5046.3046 240.4583 -113077.6990 1000.5984 0.7856 0.0000 35118.0193 -52920.8702 307.6822 -88038.8894 -52733.9831 309.9018 -12287.9756 -159.7657 455292.3100 41.2989 39.9676 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 -7.88728 -13.2975 1.7085 0 0 -80.4228 PRESSURE: 390100 -11431.6 -298.807 308.929 -298.807 -10898.4 273.139 323.085 279.348 -12886.4 GPRESSURE: 390100 765.393 -158.986 105.259 -295.601 1027.27 271.084 56.9759 61.214 -794.183 PRESSAVG: 390100 515.371 -203.812 159.872 -203.812 715.233 49.2081 173.427 51.2476 -1304.53 GPRESSAVG: 390100 523.979 -205.637 152.056 -215.042 713.896 55.4716 168.326 41.5562 -1310.14 ENERGY: 390100 6312.2067 12164.5813 5023.5502 240.6753 -113191.5565 1315.7546 0.8755 0.0000 35264.8081 -52869.1047 308.9683 -88133.9128 -52685.3296 309.1229 -11738.8132 332.8259 454982.4057 -24.6429 -24.0873 SMD 390200 -8.19479 -13.3597 1.51867 0 0 -14.8222 PRESSURE: 390200 -11630.6 -235.72 139.527 -235.72 -11364.8 -12.3814 151.124 -16.4945 -13843.8 GPRESSURE: 390200 623.178 61.0453 -55.7612 -190.4 859.36 -159.741 -66.341 -140.568 -1584.91 PRESSAVG: 390200 625.497 -206.349 194.914 -206.349 798.022 12.2403 206.484 16.1292 -1358.52 GPRESSAVG: 390200 619.381 -213.008 198.668 -183.789 804.283 15.3676 211.313 14.9045 -1352.21 ENERGY: 390200 6381.1066 12239.3956 5060.7213 236.7096 -112982.4010 1073.9297 0.5883 0.0000 35152.9048 -52837.0452 307.9879 -87989.9500 -52651.5671 308.7776 -12279.7443 -34.1238 456039.9853 21.6669 23.8178 SMD 390300 -8.15038 -13.1602 1.65605 0 0 -62.896 PRESSURE: 390300 -11843.9 -341.706 566.552 -341.706 -11818.1 -16.5559 578.328 -24.9633 -13981.8 GPRESSURE: 390300 594.369 -84.8907 336.684 -120.705 575.628 -262 324.611 -69.1474 -1661.56 PRESSAVG: 390300 621.23 -137.206 71.2514 -137.206 696.693 -43.2591 83.669 -50.1513 -1242.89 GPRESSAVG: 390300 627.062 -135.59 64.3373 -142.013 694.153 -50.2796 82.2933 -38.1443 -1238.67 ENERGY: 390300 6394.6408 12387.9827 5029.0393 236.5939 -113562.8437 1333.4786 1.2554 0.0000 35443.0120 -52736.8409 310.5296 -88179.8529 -52548.8401 310.3339 -12547.9507 -163.8549 454298.8535 25.0098 27.5155 SMD 390400 -7.76991 -13.1185 1.94233 0 0 -162.695 PRESSURE: 390400 -11660 -122.896 280.277 -122.896 -10937.8 -193.399 294.138 -194.878 -13089.3 GPRESSURE: 390400 800.556 15.1511 84.5871 60.5496 1312.85 -58.5712 -114.164 -153.787 -952.622 PRESSAVG: 390400 667.707 -122.923 81.3601 -122.923 679.02 -33.9696 96.2047 -40.0446 -1358.84 GPRESSAVG: 390400 666.872 -110.295 82.8166 -129.591 667.508 -18.8403 96.5656 -47.152 -1356.03 ENERGY: 390400 6452.4504 12121.1178 5032.8968 259.3645 -113504.2151 1421.2985 1.1033 0.0000 35454.7783 -52761.2055 310.6327 -88215.9837 -52579.1458 311.7436 -11895.6810 386.9282 454955.8969 -4.0365 -7.2152 SMD 390500 -7.96394 -12.6393 1.97098 0 0 -172.995 PRESSURE: 390500 -11355.3 -90.4225 195.05 -90.4225 -12278.7 -219.062 214.144 -213.025 -13601.9 GPRESSURE: 390500 527.321 -24.9949 -61.8668 141.031 251.485 -64.4347 54.7345 -18.9503 -1537.15 PRESSAVG: 390500 605.497 -131.433 69.2372 -131.433 626.513 -132.899 85.3861 -131.654 -1157.1 GPRESSAVG: 390500 601.802 -149.082 73.7836 -130.004 634.78 -140.309 90.0749 -116.458 -1166.02 ENERGY: 390500 6486.3578 12259.1692 5038.8113 247.2541 -113162.2995 1007.8695 1.5409 0.0000 35362.2637 -52759.0330 309.8222 -88121.2967 -52577.1424 310.6649 -12411.9912 -252.7808 455712.0909 24.9710 23.5218 SMD 390600 -8.19404 -12.4824 1.99916 0 0 -183.134 PRESSURE: 390600 -11719.8 -311.332 -39.7492 -311.332 -11156.4 -151.886 -16.4851 -142.706 -13677.1 GPRESSURE: 390600 670.988 -159.439 -91.9702 -161.733 1151.39 152.043 -42.8304 82.7108 -1250.36 PRESSAVG: 390600 628.033 -168.432 25.1178 -168.432 652.151 -22.5365 45.9398 -13.1461 -1263.99 GPRESSAVG: 390600 623.968 -168.55 26.2406 -171.869 657.856 -16.8082 38.2763 -24.584 -1263 ENERGY: 390600 6337.9617 12248.9667 5109.6423 245.8723 -113507.3441 1559.7832 3.0179 0.0000 35240.6809 -52761.4192 308.7569 -88002.1001 -52587.8288 310.5059 -12184.4490 190.6717 455427.9985 5.3984 6.2733 SMD 390700 -7.97214 -12.5454 2.39159 0 0 -319.808 PRESSURE: 390700 -11423.3 40.2753 -39.3914 40.2753 -10824.6 -155.747 -21.2945 -133.855 -13319.2 GPRESSURE: 390700 756.965 -61.3136 -206.441 -7.80584 1184.89 0.175806 -33.4935 -192.211 -1193.3 PRESSAVG: 390700 579.093 -145.788 20.1582 -145.788 717.02 -95.3193 43.0871 -79.4311 -1249.91 GPRESSAVG: 390700 580.707 -150.03 29.5854 -139.231 711.341 -93.3352 35.7147 -91.5566 -1254.87 ENERGY: 390700 6301.9509 12132.8820 5090.1342 234.9872 -113503.7542 1309.6996 2.9260 0.0000 35522.9895 -52908.1849 311.2303 -88431.1743 -52720.1715 309.6250 -11855.7089 249.5201 455864.5635 15.4001 12.3914 SMD 390800 -7.90453 -13.1473 2.16416 0 0 -241.149 PRESSURE: 390800 -11063.7 -105.805 264.909 -105.805 -10918.6 -106.315 281.026 -83.8093 -12949 GPRESSURE: 390800 665.794 -317.119 23.4865 -278.35 943.068 -63.6354 145.296 62.4295 -990.721 PRESSAVG: 390800 545.415 -131.36 -46.8654 -131.36 761.329 65.9309 -30.9105 89.6233 -1249.96 GPRESSAVG: 390800 542.188 -118.014 -59.3262 -136.093 762.384 56.2077 -27.1448 96.7549 -1249.15 ENERGY: 390800 6318.0388 12310.2374 5036.2435 236.7927 -113554.2052 1429.2659 2.5980 0.0000 35315.5439 -52905.4850 309.4128 -88221.0289 -52717.3541 310.0520 -11643.7516 206.0468 455470.3739 18.9271 18.4738 SMD 390900 -8.23907 -13.1674 1.97214 0 0 -174.789 PRESSURE: 390900 -11318.6 103.732 79.8746 103.732 -11072.8 -27.5741 89.4946 -7.09369 -13469 GPRESSURE: 390900 1029.39 -0.195195 24.3679 -121.545 1259.24 -107.987 32.0462 -4.58187 -1109.33 PRESSAVG: 390900 500.187 -104.205 17.1675 -104.205 805.247 -62.8426 33.8944 -45.7478 -1398.27 GPRESSAVG: 390900 514.155 -109.29 18.4091 -104.583 811.998 -61.748 36.9744 -48.2013 -1395.93 ENERGY: 390900 6379.8018 12123.0739 5104.6629 244.7949 -113593.8690 1443.5948 1.3275 0.0000 35391.8958 -52904.7173 310.0818 -88296.6131 -52718.9210 310.3484 -11953.4776 393.0983 454874.7112 -30.9452 -23.2572 SMD 391000 -8.44664 -12.7002 1.92866 0 0 -160.032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 391000 -11610.9 68.524 201.689 68.524 -12112.7 95.5406 213.929 119.015 -14663.4 GPRESSURE: 391000 474.786 292.856 78.2385 107.289 200.32 -25.9607 -81.8286 41.0068 -2452.52 PRESSAVG: 391000 492.987 -26.3158 -26.8076 -26.3158 725.417 -29.436 -14.6409 -7.16259 -1339.98 GPRESSAVG: 391000 486.089 -8.8527 -25.3824 -34.5416 726.428 -27.2281 -12.4477 -6.91449 -1336.82 TIMING: 391000 CPU: 8917.68, 0.0227128/step Wall: 8917.68, 0.0227128/step, 35.3878 hours remaining, 175.964844 MB of memory 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 6393.4905 12307.7015 5020.5355 277.5993 -113235.9069 1082.8481 1.7862 0.0000 35311.8305 -52840.1153 309.3803 -88151.9458 -52653.4806 309.7756 -12795.6502 -592.4702 457572.7730 -40.5266 -41.4330 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 -7.92106 -12.4675 1.64429 0 0 -61.5914 PRESSURE: 391100 -11906.2 111.473 227.785 111.473 -11652.9 353.401 235.002 369.952 -13524.7 GPRESSURE: 391100 684.081 206.094 -26.4352 3.12794 715.212 285.157 -8.97477 370.316 -1273.87 PRESSAVG: 391100 591.585 -69.2916 5.23191 -69.2916 699.116 -23.1763 13.2351 -4.02926 -1318.7 GPRESSAVG: 391100 590.331 -77.5377 2.24697 -61.5751 691.251 -30.6389 1.89266 2.47658 -1316.63 ENERGY: 391100 6330.3731 12263.7286 5056.6436 229.9893 -113117.7223 1142.2909 1.5761 0.0000 35213.3341 -52879.7865 308.5173 -88093.1206 -52695.3482 308.9447 -12361.2852 41.8084 456443.0746 -9.3332 -11.6826 SMD 391200 -7.49774 -12.8441 1.96804 0 0 -174.406 PRESSURE: 391200 -11307.1 -103.794 -121.682 -103.794 -11408.5 67.3349 -116.572 73.0433 -13537 GPRESSURE: 391200 803.517 147.586 -73.9261 62.588 1121.21 44.3194 -28.8993 180.172 -1260.99 PRESSAVG: 391200 550.121 35.5082 45.9155 35.5082 734.414 130.288 51.9453 140.259 -1276.41 GPRESSAVG: 391200 552.156 32.3173 45.5994 37.3942 732.655 136.412 64.6396 141.726 -1277.13 ENERGY: 391200 6374.7613 12226.5166 5021.3575 230.2055 -113226.7974 1273.0321 1.0862 0.0000 35303.4110 -52796.4273 309.3065 -88099.8382 -52618.4340 309.7825 -12084.1989 221.2459 455753.5342 2.7073 2.5596 SMD 391300 -7.82465 -12.5056 1.67824 0 0 -74.0772 PRESSURE: 391300 -12265.1 18.7354 133.72 18.7354 -11496.7 128.874 144.114 138.248 -13431.8 GPRESSURE: 391300 109.635 -28.4159 61.8359 114.422 512.021 47.1049 334.662 215.558 -1546.86 PRESSAVG: 391300 438.46 79.2542 88.7868 79.2542 699.175 40.9659 97.317 48.6474 -1206.66 GPRESSAVG: 391300 437.266 77.5666 96.4275 75.4196 696.829 44.6673 99.2106 39.3601 -1217.67 ENERGY: 391300 6356.5786 12266.0152 5067.9159 262.6948 -113123.0053 1098.7627 0.6992 0.0000 35248.0928 -52822.2460 308.8219 -88070.3388 -52644.5791 309.9053 -12397.8669 -308.4004 455969.8605 -23.0098 -27.8583 SMD 391400 -8.13316 -12.4656 1.98096 0 0 -179.589 PRESSURE: 391400 -12087.7 -91.9982 29.8516 -91.9982 -11214.7 -186.682 43.8963 -181.663 -13599.5 GPRESSURE: 391400 585.265 -123.136 -107.523 -38.6687 764.424 -34.5076 23.3844 147.294 -1414.03 PRESSAVG: 391400 559.664 39.58 -57.2258 39.58 746.469 17.6811 -43.6967 25.3905 -1302.12 GPRESSAVG: 391400 562.017 34.0987 -56.8557 43.139 747.973 14.7649 -50.3037 29.3469 -1297.38 ENERGY: 391400 6454.5735 12222.8789 5076.8943 253.5201 -113056.2534 1022.3629 1.0011 0.0000 35141.0614 -52883.9612 307.8841 -88025.0226 -52696.7128 309.3180 -12300.6440 -21.4484 456302.8266 1.3369 4.2026 SMD 391500 -7.86491 -12.8662 1.84307 0 0 -132.036 PRESSURE: 391500 -11730.4 331.407 72.892 331.407 -11420.3 110.404 81.3423 117.788 -13522.8 GPRESSURE: 391500 267.143 205.873 66.5247 76.5994 447.153 -41.9981 3.31876 136.378 -1488.77 PRESSAVG: 391500 522.923 -3.21752 28.8257 -3.21752 672.832 -43.0464 38.8514 -36.2981 -1181 GPRESSAVG: 391500 520.34 -8.83469 20.0616 2.96292 672.291 -38.1286 47.1188 -39.2868 -1178.49 ENERGY: 391500 6373.7210 12404.5325 5016.1091 249.2610 -113370.1630 1163.2481 0.4971 0.0000 35242.7471 -52920.0472 308.7750 -88162.7942 -52732.3147 309.3265 -12224.5074 -258.1588 456464.8340 4.9167 4.7137 SMD 391600 -7.34596 -12.8071 1.99131 0 0 -183.878 PRESSURE: 391600 -11065.6 36.8456 407.443 36.8456 -11209.3 415.435 420.158 421.148 -13356.1 GPRESSURE: 391600 847.424 10.7004 77.8572 9.47853 760.466 199.048 275.918 264.357 -1283.37 PRESSAVG: 391600 552.879 -38.1727 114.997 -38.1727 630.267 -50.7656 126.782 -44.9854 -1274.5 GPRESSAVG: 391600 549.343 -27.3636 117.846 -39.2944 638.068 -63.4313 116.43 -26.0518 -1275.98 ENERGY: 391600 6335.0237 12127.2197 5017.1683 256.1636 -113410.8993 1230.2842 0.5650 0.0000 35455.3382 -52989.1364 310.6376 -88444.4746 -52805.0245 309.5931 -11877.0147 108.1734 457577.7508 -30.4524 -29.5241 SMD 391700 -7.80515 -13.3091 1.94823 0 0 -169.26 PRESSURE: 391700 -11777.5 321.492 -36.3067 321.492 -11640.3 450.876 -25.4368 451.741 -13057.3 GPRESSURE: 391700 291.837 35.3762 58.5501 310.487 286.093 416.565 17.4597 416.34 -952.052 PRESSAVG: 391700 583.598 -39.9489 159.921 -39.9489 777.679 -77.3846 166.278 -69.5316 -1313.13 GPRESSAVG: 391700 586.132 -41.6334 152.654 -51.5593 771.713 -67.362 170.932 -81.9121 -1306.61 ENERGY: 391700 6346.9860 12327.9005 4964.0130 234.9986 -113049.2308 1152.4738 0.4092 0.0000 35082.2307 -52940.2189 307.3687 -88022.4496 -52752.5727 308.8055 -12158.3825 -124.7076 458437.5846 16.0503 17.0789 SMD 391800 -7.7521 -12.9146 2.1607 0 0 -243.42 PRESSURE: 391800 -11901.6 20.7759 379.638 20.7759 -11323 -318.255 386.517 -312.913 -13423.4 GPRESSURE: 391800 229.527 9.6255 314.984 57.9288 972.148 -144.638 4.7543 -19.5009 -1287.31 PRESSAVG: 391800 523.814 -58.1875 -24.3659 -58.1875 616.561 17.3096 -21.2007 21.9079 -1215.44 GPRESSAVG: 391800 530.715 -58.2141 -23.8328 -48.1847 613.732 16.5704 -11.6965 27.6295 -1214.64 ENERGY: 391800 6356.9481 12300.1160 5039.0132 226.4704 -113320.5145 1297.0495 0.8310 0.0000 35141.8574 -52958.2287 307.8911 -88100.0861 -52771.9015 308.5362 -12215.9984 -28.5445 457904.1856 -25.0227 -23.3963 SMD 391900 -7.90854 -13.046 2.01119 0 0 -191.83 PRESSURE: 391900 -11362.2 177.708 -317.245 177.708 -11350.3 -142.262 -316.239 -143.415 -13248 GPRESSURE: 391900 813.357 15.9751 -216.06 74.2469 1084.96 -7.22531 -135.891 60.7928 -960.348 PRESSAVG: 391900 555.596 -69.7619 -5.88352 -69.7619 643.872 122.03 6.37943 114.474 -1175.77 GPRESSAVG: 391900 542.604 -68.7549 3.84224 -70.0705 654.609 119.928 -2.74817 115.169 -1184.23 ENERGY: 391900 6338.6304 12241.0513 5039.4471 240.2284 -113724.2689 1636.4706 0.7263 0.0000 35220.8433 -53006.8715 308.5831 -88227.7147 -52825.8931 309.0740 -11986.8428 312.6561 456869.3940 7.8980 4.3290 SMD 392000 -8.14934 -13.1219 2.50387 0 0 -363.332 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 392000 -10934.7 360.067 -131.402 360.067 -11178.6 80.0931 -131.032 84.3478 -13607.9 GPRESSURE: 392000 971.247 108.938 -74.2691 225.433 969.425 106.832 14.0666 210.489 -1414.76 PRESSAVG: 392000 677.233 -37.6006 -61.3709 -37.6006 693.234 27.4174 -59.9188 31.3 -1352.72 GPRESSAVG: 392000 681.714 -34.998 -67.2406 -46.8083 689.895 24.0199 -47.0664 32.54 -1355.4 TIMING: 392000 CPU: 8940.48, 0.0227959/step Wall: 8940.48, 0.0227959/step, 35.5109 hours remaining, 175.964844 MB of memory 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 6334.8019 12357.6123 4990.3518 246.0742 -113057.4883 1174.8183 0.8376 0.0000 34907.1214 -53045.8709 305.8345 -87952.9923 -52864.1950 309.2066 -11907.0530 175.3034 457146.2433 5.9168 5.4024 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 -7.84374 -12.9158 2.37696 0 0 -319.589 PRESSURE: 392100 -11247.4 204.252 267.97 204.252 -11542.3 95.3252 270.161 101.878 -13367.4 GPRESSURE: 392100 587.863 195.696 169.119 65.9098 796.152 72.1859 66.2975 109.766 -1172.69 PRESSAVG: 392100 576.816 -58.1468 -25.8226 -58.1468 707.19 88.1774 -26.2433 92.952 -1324.87 GPRESSAVG: 392100 577.31 -72.4356 -29.0994 -46.8199 708.307 100.02 -45.8101 82.6822 -1323.2 ENERGY: 392100 6344.8376 12302.9835 4968.8058 250.3979 -113079.4405 1141.6635 1.1155 0.0000 34950.7517 -53118.8848 306.2167 -88069.6365 -52934.7202 308.3093 -12052.3231 70.4429 455875.2598 -13.6226 -12.5265 SMD 392200 -7.91984 -13.145 2.61157 0 0 -401.44 PRESSURE: 392200 -11540.6 152.626 -37.7253 152.626 -12104.6 -112.464 -34.5362 -103.183 -13454.9 GPRESSURE: 392200 342.454 59.31 -80.4685 146.153 312.234 -45.3428 -148.444 4.07371 -1288.98 PRESSAVG: 392200 672.538 -88.1256 0.895595 -88.1256 662.243 -13.477 6.00637 -7.13184 -1276.1 GPRESSAVG: 392200 674.501 -83.4887 -2.1828 -88.3185 656.248 -24.24 22.4466 -2.74881 -1276.68 ENERGY: 392200 6391.3624 12176.6739 5012.7627 238.6532 -113037.1135 1026.3136 1.3661 0.0000 35047.6072 -53142.3744 307.0653 -88189.9817 -52955.6055 307.9705 -12366.6927 -211.4292 457478.9029 19.5618 18.0243 LDB: ============= START OF LOAD BALANCING ============== 8953.7 LDB: ============== END OF LOAD BALANCING =============== 8953.7 SMD 392300 -7.8831 -13.106 2.12375 0 0 -232.32 PRESSURE: 392300 -11180.3 -143.368 -139.981 -143.368 -11610.6 -85.3266 -133.106 -92.2161 -13767.5 GPRESSURE: 392300 794.76 49.1815 8.35888 33.9034 628.214 -67.0636 -215.5 -51.5613 -1358.73 PRESSAVG: 392300 609.624 -13.9677 32.3418 -13.9677 648.983 78.5462 39.0919 77.6222 -1294.97 GPRESSAVG: 392300 616.65 -9.36908 46.7652 -6.99912 643.794 84.7563 36.4507 80.5027 -1285.82 ENERGY: 392300 6347.9435 12135.1097 4987.3621 257.3441 -113362.2736 1219.3831 1.5192 0.0000 35173.6577 -53239.9542 308.1697 -88413.6119 -53052.3674 307.9274 -12186.1038 21.4150 456688.6064 -12.1198 -8.4571 LDB: ============= START OF LOAD BALANCING ============== 8955.98 LDB: TIME 8955.98 LOAD: AVG 1.56146 MAX 1.63946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28179 LDB: TIME 8955.98 LOAD: AVG 1.56146 MAX 1.63946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28179 LDB: ============== END OF LOAD BALANCING =============== 8955.98 SMD 392400 -7.69028 -13.1238 2.21468 0 0 -264.258 PRESSURE: 392400 -11914.8 -205.15 28.3996 -205.15 -11464.9 0.739781 35.8467 -7.56249 -13147.5 GPRESSURE: 392400 430.328 -230.771 -32.6954 -213.231 557.18 49.0499 -43.8469 125.188 -1086.75 PRESSAVG: 392400 592.613 -104.772 -40.0843 -104.772 591.129 -85.5977 -32.7598 -93.2634 -1162.6 GPRESSAVG: 392400 590.745 -104.816 -48.467 -108.628 600.229 -89.3482 -30.854 -98.4129 -1169.37 ENERGY: 392400 6283.3414 12284.6009 5006.4859 240.1029 -113468.7856 1240.4587 1.4454 0.0000 35240.9603 -53171.3901 308.7594 -88412.3504 -52978.6427 307.8573 -12175.7287 -33.0806 457063.4508 7.0479 7.2027 SMD 392500 -7.65044 -12.8982 2.09496 0 0 -223.013 PRESSURE: 392500 -12153.5 86.3168 -208.865 86.3168 -11531.4 -5.18145 -205.509 0.540602 -13660.3 GPRESSURE: 392500 421.363 -20.603 -19.907 65.7517 573.696 -142.94 -176.777 -1.33576 -1531.02 PRESSAVG: 392500 587.485 -114.18 -43.164 -114.18 549.162 8.22418 -39.4967 7.53148 -1156.37 GPRESSAVG: 392500 585.574 -109.869 -39.1408 -122.755 539.5 2.9339 -49.0625 0.244227 -1159.48 ENERGY: 392500 6350.0654 12260.1040 5004.9129 248.3032 -113460.7692 1282.4355 1.0842 0.0000 35133.3460 -53180.5180 307.8165 -88313.8640 -52986.9891 307.9869 -12448.4139 -178.6544 457766.7655 -6.5734 -11.4698 SMD 392600 -8.30639 -13.4324 2.22222 0 0 -267.57 PRESSURE: 392600 -12051.9 -104.515 -238.471 -104.515 -11533.3 352.068 -237.111 349.123 -13472.7 GPRESSURE: 392600 491.793 -114.199 -123.356 -215.67 577.659 66.1406 -164.396 121.913 -1443.93 PRESSAVG: 392600 543.269 -157.026 7.91884 -157.026 617.997 11.8795 10.6779 15.841 -1216.81 GPRESSAVG: 392600 539.47 -155.923 5.87996 -164.468 629.23 9.48929 1.87164 22.6106 -1218.93 ENERGY: 392600 6373.1380 12151.5571 4961.4278 249.8997 -113322.7878 1161.2987 1.4854 0.0000 35162.4631 -53261.5180 308.0716 -88423.9811 -53080.1644 307.9062 -12352.6401 -124.8244 458337.9382 -18.5131 -16.7436 SMD 392700 -8.01329 -13.2794 2.1038 0 0 -226.779 PRESSURE: 392700 -11482.9 -340.555 -220.32 -340.555 -11460.6 221.368 -215.766 220.387 -13175.8 GPRESSURE: 392700 727.459 28.6852 -182.524 -256.81 601.953 -112.394 -87.2219 91.7386 -1116.6 PRESSAVG: 392700 596.193 -115.527 -114.621 -115.527 691.538 27.7891 -113.195 26.9668 -1260.35 GPRESSAVG: 392700 589.914 -110.256 -114.645 -108.903 685.41 26.28 -101.725 32.8 -1252.39 ENERGY: 392700 6409.3325 12260.0446 4969.4727 254.0314 -113591.1294 1261.0073 1.2640 0.0000 35178.6070 -53257.3699 308.2131 -88435.9769 -53074.3742 308.0491 -12039.7676 70.9370 457508.1367 9.1281 7.6456 SMD 392800 -7.95482 -13.2421 2.03778 0 0 -204.193 PRESSURE: 392800 -11948.1 253.948 33.2479 253.948 -11583.8 115.232 32.6785 126.16 -12550.3 GPRESSURE: 392800 370.865 172.24 -110.13 65.4411 786.342 155.14 -111.159 183.537 -641.492 PRESSAVG: 392800 567.858 -125.086 -107.646 -125.086 597.746 57.7774 -105.2 59.7363 -1192.71 GPRESSAVG: 392800 567.517 -134.258 -114.111 -120.37 596.53 74.3102 -103.471 53.1945 -1193.38 ENERGY: 392800 6307.9116 12146.3901 5061.8661 251.8657 -113652.5504 1434.2702 1.1786 0.0000 35200.6286 -53248.4396 308.4060 -88449.0682 -53063.8072 308.9938 -12027.4060 171.9047 457482.2831 -9.0365 -9.7781 SMD 392900 -7.52847 -13.0683 2.04214 0 0 -206.053 PRESSURE: 392900 -11998.4 396.247 -7.27282 396.247 -11836.6 44.3457 -5.76858 41.55 -13099.5 GPRESSURE: 392900 305.372 142.792 92.4967 111.011 496.465 149.105 -134.306 124.749 -923.598 PRESSAVG: 392900 522.158 28.5763 -127.608 28.5763 595.635 55.3818 -124.883 60.5911 -1103.04 GPRESSAVG: 392900 522.504 31.3651 -118.056 22.6673 602.404 46.2255 -138.617 69.5747 -1102.7 ENERGY: 392900 6392.8842 12162.1029 5022.2958 247.8848 -113483.8280 1418.8200 1.5677 0.0000 35031.4790 -53206.7936 306.9240 -88238.2726 -53026.2706 308.0993 -12311.4803 -40.5869 457578.5957 4.9165 7.4035 SMD 393000 -7.88909 -13.0267 1.88753 0 0 -152.692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 393000 -12040.1 212.472 87.0103 212.472 -11451.9 74.8603 83.4451 83.44 -13162.8 GPRESSURE: 393000 96.7073 253.04 -69.4782 127.09 1098.81 44.063 -61.6304 115.483 -855.274 PRESSAVG: 393000 462.464 37.2216 -3.24956 37.2216 654.841 92.5839 -7.34069 99.2116 -1173.45 GPRESSAVG: 393000 466.39 46.9471 -10.4005 38.3659 657.682 97.775 3.22266 101.041 -1179.59 TIMING: 393000 CPU: 8963.28, 0.0228028/step Wall: 8963.28, 0.0228028/step, 35.5153 hours remaining, 175.964844 MB of memory 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 6374.5911 12258.4325 4990.2532 273.6459 -113518.0336 1432.5607 2.4336 0.0000 34999.8587 -53186.2579 306.6470 -88186.1165 -53008.5972 308.3113 -12218.2693 113.4142 457179.4294 -18.7135 -18.5056 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 -7.71981 -12.7808 2.02558 0 0 -200.997 PRESSURE: 393100 -11861.4 50.8739 -164.825 50.8739 -12103.2 218.307 -164.88 216.543 -13979.4 GPRESSURE: 393100 354.622 277.872 -44.5706 192.669 374.206 302.324 -86.5522 138.325 -1495.1 PRESSAVG: 393100 411.052 45.2353 -35.8931 45.2353 781.462 135.11 -37.3156 138.471 -1216.67 GPRESSAVG: 393100 407.255 35.1616 -26.6456 51.8268 775.553 135.881 -35.9729 131.575 -1214.44 ENERGY: 393100 6315.6569 12223.2544 5031.8306 246.2544 -113498.0550 1289.3939 0.6131 0.0000 35252.3626 -53138.6891 308.8593 -88391.0517 -52954.1315 309.1685 -12648.0203 -255.4228 457223.4922 -8.0505 -10.5431 SMD 393200 -7.1801 -12.7176 2.24109 0 0 -276.209 PRESSURE: 393200 -11855.7 -19.3866 -152.537 -19.3866 -11800.2 26.3489 -146.106 27.1176 -13285 GPRESSURE: 393200 247.827 262.583 -59.7714 13.8439 288.019 175.208 -20.4759 6.36073 -1607.32 PRESSAVG: 393200 602.627 65.4871 -66.1413 65.4871 686.451 66.6782 -66.4657 66.3297 -1166.26 GPRESSAVG: 393200 605.144 70.2269 -70.2293 65.4834 678.354 58.8571 -61.01 64.6074 -1167.23 ENERGY: 393200 6285.0219 12228.0254 5015.0145 239.4891 -113021.8837 1084.0361 0.3286 0.0000 35127.3186 -53042.6495 307.7637 -88169.9680 -52859.7927 308.8333 -12313.6284 -357.1588 458515.2139 40.9392 38.7569 SMD 393300 -7.7815 -12.5878 1.88714 0 0 -153.596 PRESSURE: 393300 -10518.3 37.1262 -256.481 37.1262 -10836.7 40.5564 -248.113 53.751 -12807.7 GPRESSURE: 393300 1326.97 -35.6533 -226.283 83.2078 1111.66 -46.8839 -80.897 -125.635 -727.138 PRESSAVG: 393300 555.564 -38.754 12.6119 -38.754 662.253 24.695 16.3879 35.0171 -1283.35 GPRESSAVG: 393300 554.02 -39.128 8.29372 -47.32 668.764 23.099 2.42454 28.4355 -1283.17 ENERGY: 393300 6314.5115 12177.8185 5055.7567 252.9793 -113468.6483 1433.7178 0.8182 0.0000 35179.8368 -53053.2094 308.2239 -88233.0462 -52869.5336 308.5929 -11387.5647 570.4988 456410.8691 -21.8457 -20.1276 SMD 393400 -7.45214 -12.6952 2.07422 0 0 -218.937 PRESSURE: 393400 -11309.4 28.3007 -342.919 28.3007 -11334.9 190.213 -341.639 207.114 -13731.3 GPRESSURE: 393400 735.934 -18.8036 -268.445 -51.9204 464.479 47.4513 -228.983 -20.1377 -1274.8 PRESSAVG: 393400 507.638 -72.8594 1.36888 -72.8594 733.361 141.907 6.03579 155.137 -1280.63 GPRESSAVG: 393400 512.008 -65.4192 -1.45404 -72.4542 733.437 141.225 15.4307 164.673 -1280.39 ENERGY: 393400 6400.8763 12222.0762 5061.1069 250.6982 -113558.8061 1376.2750 1.3013 0.0000 35282.4893 -52963.9828 309.1232 -88246.4721 -52784.0582 308.3367 -12125.1711 -24.7951 456567.3839 -13.2112 -11.6479 SMD 393500 -7.57196 -12.7532 1.93682 0 0 -171.551 PRESSURE: 393500 -11738.4 -254.076 -323.14 -254.076 -11112 -49.2041 -321.309 -40.3651 -13294.2 GPRESSURE: 393500 500.784 -58.1057 -144.107 -249.453 941.566 -88.9669 -11.2263 -88.0549 -1077.72 PRESSAVG: 393500 507.802 -65.4506 -93.5185 -65.4506 836.339 52.1745 -90.0874 61.8422 -1267.92 GPRESSAVG: 393500 512.502 -77.61 -88.1803 -59.6483 835.998 55.0429 -96.294 54.1461 -1263.03 ENERGY: 393500 6253.2934 12310.6372 5045.8297 247.8985 -113382.9334 1389.8533 1.2505 0.0000 35061.3333 -53072.8376 307.1856 -88134.1708 -52885.6574 308.8325 -12048.1817 121.5435 457581.4588 25.4074 28.4884 SMD 393600 -7.93294 -12.8552 2.00559 0 0 -195.788 PRESSURE: 393600 -11521.8 -89.8826 -145.722 -89.8826 -12095.7 77.1137 -143.495 82.9569 -13948.3 GPRESSURE: 393600 687.714 56.4523 2.41985 -62.0574 264.085 -85.7227 19.2582 -64.6574 -1614.48 PRESSAVG: 393600 460.677 -29.4348 -20.9857 -29.4348 711.589 12.6786 -20.4374 21.4192 -1111.13 GPRESSAVG: 393600 463.771 -33.167 -28.0476 -27.0496 707.642 14.8403 -20.5664 29.6493 -1112.71 ENERGY: 393600 6344.5531 12311.5901 4987.2188 253.1170 -113015.8293 1071.5060 0.5853 0.0000 34973.7319 -53073.5272 306.4181 -88047.2591 -52894.6041 308.0328 -12521.9194 -220.8921 458024.6038 20.3783 19.5676 SMD 393700 -7.54875 -12.9561 2.15752 0 0 -248.916 PRESSURE: 393700 -12033.6 -325.856 -73.6161 -325.856 -11898.7 -8.52795 -71.7555 -6.10272 -13954.7 GPRESSURE: 393700 590.592 -103.949 -43.8503 -273.722 548.692 -65.0319 39.5047 -91.9424 -1566.02 PRESSAVG: 393700 553.995 -118.264 -73.3621 -118.264 670.379 4.54853 -70.4683 9.10807 -1255.87 GPRESSAVG: 393700 549.527 -108.496 -78.7307 -128.276 674.155 12.3331 -62.6692 8.38827 -1261.44 ENERGY: 393700 6403.8009 12159.7322 4998.4529 250.3167 -113132.2027 1089.3884 0.8223 0.0000 35199.8433 -53029.8459 308.3991 -88229.6892 -52848.0766 308.1335 -12628.9941 -142.2466 457039.2348 -10.4974 -12.5855 SMD 393800 -7.82698 -12.9496 2.10966 0 0 -232.638 PRESSURE: 393800 -11707.1 3.12448 -257.13 3.12448 -11412.4 479.119 -260.5 481.327 -13401.3 GPRESSURE: 393800 926.018 -169.624 -159.36 201.137 809.427 187.553 -191.127 258.319 -947.43 PRESSAVG: 393800 546.962 -138.303 -115.089 -138.303 747.89 55.7631 -117.293 57.8737 -1218.28 GPRESSAVG: 393800 544.982 -142.434 -101.298 -151.776 747.352 43.7823 -124.31 57.6706 -1216.71 ENERGY: 393800 6381.5803 12304.5499 5079.2700 254.4335 -113424.5085 1348.4650 0.6749 0.0000 35093.2089 -52962.3260 307.4649 -88055.5349 -52775.4508 308.8037 -12173.6214 262.6720 456170.4378 25.5228 25.2081 SMD 393900 -8.10225 -13.2642 2.07289 0 0 -220.211 PRESSURE: 393900 -11521.5 5.56567 -161.741 5.56567 -11640.6 412.071 -160.397 410.682 -13152.5 GPRESSURE: 393900 930.072 -144.937 114.954 -101.609 353.945 248.071 -39.5717 315.986 -1167.74 PRESSAVG: 393900 571.989 -146.316 -147.106 -146.316 597.652 132.923 -147.237 135.507 -1213.21 GPRESSAVG: 393900 560.044 -135.596 -153.348 -141.43 594.052 137.557 -136.662 134.703 -1213.05 ENERGY: 393900 6336.5857 12196.1788 4919.9073 236.5212 -112988.3786 1008.0567 0.8486 0.0000 35329.3382 -52960.9421 309.5337 -88290.2803 -52775.5383 308.7832 -12104.8608 38.7602 456736.4758 -14.5230 -19.6530 SMD 394000 -7.4055 -12.8491 1.79935 0 0 -125.532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 394000 -10847.2 317.536 110.862 317.536 -10937.7 66.8965 116.104 71.1081 -12581.9 GPRESSURE: 394000 1070.62 45.1509 -30.0429 -111.493 1217.64 159.545 132.919 97.0658 -766.953 PRESSAVG: 394000 540.481 -61.1525 -62.573 -61.1525 702.86 229.968 -57.8825 230.368 -1315.9 GPRESSAVG: 394000 542.986 -68.6104 -63.442 -50.201 706.663 231.742 -63.5162 229.791 -1314.62 TIMING: 394000 CPU: 8986.07, 0.0227878/step Wall: 8986.07, 0.0227878/step, 35.4857 hours remaining, 175.964844 MB of memory 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 6403.5504 12327.9371 5028.3572 251.5224 -113742.1333 1558.0577 0.7255 0.0000 35244.3554 -52927.6276 308.7891 -88171.9831 -52742.2315 309.7293 -11455.5983 507.1041 455635.1101 -24.1857 -21.6579 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 -7.72618 -13.2358 1.82781 0 0 -135.765 PRESSURE: 394100 -11747.9 53.8327 -278.048 53.8327 -11342.9 -118.78 -270.946 -116.796 -13328 GPRESSURE: 394100 199.968 -145.286 22.4803 -78.9035 608.487 69.438 -74.5912 -96.2914 -1384.56 PRESSAVG: 394100 530.156 -100.311 -0.120146 -100.311 592.88 147.125 6.41007 153.444 -1063.27 GPRESSAVG: 394100 529.985 -109.961 4.09737 -98.4198 589.3 148.915 5.07074 149.86 -1062.08 ENERGY: 394100 6318.0152 12316.4561 5000.9439 249.9493 -113058.5504 879.8332 0.7956 0.0000 35273.4959 -53019.0612 309.0444 -88292.5570 -52823.6381 308.9574 -12139.6020 -192.0359 457549.3463 19.9219 19.0687 SMD 394200 -7.54759 -12.9948 2.03742 0 0 -208.93 PRESSURE: 394200 -11132.4 69.7184 49.8306 69.7184 -10757.8 201.086 64.9589 202.692 -12836.4 GPRESSURE: 394200 996.089 -29.7432 202.844 -224.689 1263.68 248.096 312.742 276.434 -1024.29 PRESSAVG: 394200 423.917 -159.935 -11.8324 -159.935 742.766 124.611 -1.87565 127.906 -1196.56 GPRESSAVG: 394200 432.4 -153.766 -15.022 -152.612 748.312 115.749 2.65134 130.737 -1197.89 ENERGY: 394200 6422.6325 12152.3447 5094.5922 221.1145 -113513.3734 1373.9855 1.8047 0.0000 35200.8144 -53046.0848 308.4076 -88246.8992 -52865.4689 308.9878 -11575.5378 411.8275 455499.8533 -9.9578 -5.7251 SMD 394300 -7.75882 -13.1494 1.93882 0 0 -175.026 PRESSURE: 394300 -11900.9 -53.87 100.565 -53.87 -11904.7 -21.636 107.374 -13.7433 -13469.1 GPRESSURE: 394300 483.378 10.2794 151.366 -193.954 476.654 -99.872 201.452 104.722 -1389.74 PRESSAVG: 394300 530.08 30.7524 -14.6934 30.7524 618.717 184.156 -2.35236 188.431 -1106 GPRESSAVG: 394300 534.803 35.6008 -13.0878 22.4934 615.033 187.753 -8.92517 186.306 -1101.42 ENERGY: 394300 6425.4445 12222.0551 5023.0700 261.1654 -113249.2259 1059.0581 1.2081 0.0000 35207.6416 -53049.5830 308.4675 -88257.2246 -52866.2645 308.9569 -12424.8902 -143.2374 456343.8534 14.2650 16.1376 SMD 394400 -7.69093 -12.7971 1.75596 0 0 -111.849 PRESSURE: 394400 -11821.4 -101.071 115.01 -101.071 -11986.7 -100.902 123.082 -97.4677 -13072.4 GPRESSURE: 394400 348.738 -91.7953 44.4757 -158.501 307.734 81.8885 53.754 59.4044 -1104.71 PRESSAVG: 394400 496.98 -93.6137 27.687 -93.6137 627.275 138.533 36.3666 143.315 -1139.87 GPRESSAVG: 394400 498.963 -95.0099 25.4366 -89.9433 633.793 128.382 42.0075 143.435 -1154.62 ENERGY: 394400 6447.3210 12298.3924 5046.3869 250.4509 -113308.0889 1169.5746 0.5806 0.0000 35115.2401 -52980.1424 307.6579 -88095.3825 -52801.2243 309.5147 -12293.5184 -149.4129 456774.4754 -5.2035 -7.2868 SMD 394500 -7.69693 -13.0772 1.79028 0 0 -124.118 PRESSURE: 394500 -12044.6 -141.464 343.085 -141.464 -11914.6 163.128 336.499 170.508 -13420.7 GPRESSURE: 394500 541.371 -73.3523 60.2127 84.3526 420.526 34.9588 230.447 25.9267 -1328.75 PRESSAVG: 394500 628.468 -82.09 111.921 -82.09 602.044 101.015 113.251 110.119 -1205.65 GPRESSAVG: 394500 612.478 -84.3908 107.933 -81.6432 600.99 112.268 98.0994 103.304 -1196.99 ENERGY: 394500 6343.5746 12127.8885 5023.7444 238.2744 -113215.0547 1125.1147 0.6516 0.0000 35342.5911 -53013.2154 309.6498 -88355.8065 -52827.3809 309.4207 -12459.9667 -122.2844 456268.8953 8.2876 5.4926 SMD 394600 -7.80192 -12.8837 1.78649 0 0 -123.148 PRESSURE: 394600 -12153.8 42.4145 203.347 42.4145 -11840.5 396.608 204.668 392.919 -13660.3 GPRESSURE: 394600 4.0366 -32.974 72.4016 -197.722 242.463 204.439 125.63 297.045 -1501.96 PRESSAVG: 394600 532.743 -182.746 0.908018 -182.746 618.811 110.497 2.26381 111.177 -1131.91 GPRESSAVG: 394600 533.877 -184.229 5.83411 -190.624 610.745 107.442 10.44 116.843 -1134.51 ENERGY: 394600 6295.8926 12291.0575 5056.5171 251.4858 -113127.6007 905.5739 1.1523 0.0000 35266.4473 -53059.4742 308.9827 -88325.9215 -52878.0759 309.0439 -12551.5241 -418.4857 456687.2396 6.5484 3.3695 SMD 394700 -7.98096 -12.3038 2.32021 0 0 -308.906 PRESSURE: 394700 -11323.4 84.5751 137.739 84.5751 -11096.1 151.879 130.427 154.348 -13304.7 GPRESSURE: 394700 661.175 19.7654 -88.8124 -43.9624 772.297 153.986 -73.6746 122.765 -1255.12 PRESSAVG: 394700 546.634 -60.5064 71.8261 -60.5064 717.273 127.063 66.9768 125.447 -1268.44 GPRESSAVG: 394700 545.659 -63.8331 64.5993 -62.4783 719.196 135.954 82.0816 134.134 -1268.68 ENERGY: 394700 6314.5900 12146.6309 4995.0631 248.2080 -112998.8907 937.0895 0.3309 0.0000 35309.0654 -53047.9129 309.3561 -88356.9783 -52863.3104 308.6572 -11908.0646 59.4517 456195.2836 -1.5114 -1.2739 SMD 394800 -7.63938 -13.1812 2.37198 0 0 -327.239 PRESSURE: 394800 -11253 -273.96 440.187 -273.96 -11319.4 2.40091 455.314 1.34256 -13210.5 GPRESSURE: 394800 694.21 -207.802 128.08 -179.598 1044.69 13.76 183.584 -102.06 -927.669 PRESSAVG: 394800 434.004 -46.9283 -43.4776 -46.9283 736.873 67.9749 -45.6983 72.2212 -1275.12 GPRESSAVG: 394800 442.109 -35.8268 -29.7079 -43.5614 749.281 70.4089 -54.231 67.1159 -1275.36 ENERGY: 394800 6365.9823 12075.2401 5098.3475 265.4648 -113030.2925 1047.6062 0.6064 0.0000 35179.1025 -52997.9427 308.2174 -88177.0452 -52815.0243 308.0495 -11927.6321 270.4100 456516.0778 -34.7474 -27.9895 SMD 394900 -7.82216 -12.732 2.75315 0 0 -460.002 PRESSURE: 394900 -11396.2 58.4371 225.088 58.4371 -11312.9 -347.656 234.678 -344.362 -13102 GPRESSURE: 394900 571.485 -166.558 2.75516 -176.222 744.788 -221.789 56.8649 -249.491 -1011.17 PRESSAVG: 394900 526.509 -67.8228 1.33744 -67.8228 794.592 -27.8394 15.5355 -29.6347 -1312 GPRESSAVG: 394900 528.981 -82.6056 -3.64283 -56.4224 787.279 -32.1048 23.8285 -19.1164 -1310.21 ENERGY: 394900 6328.3602 12289.8728 5059.1955 238.3480 -113051.3252 1155.2236 0.9087 0.0000 35049.0601 -52930.3563 307.0781 -87979.4164 -52746.3191 308.4723 -11937.0291 101.7021 455955.9567 3.0333 2.0164 SMD 395000 -7.59987 -13.0157 2.49678 0 0 -371.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 395000 -11646.1 -36.7452 107.589 -36.7452 -11795.3 92.7705 128.078 86.2327 -13831.7 GPRESSURE: 395000 593.774 -280.397 66.6356 -8.53781 697.952 160.517 -13.1772 255.18 -1647.44 PRESSAVG: 395000 614.873 -16.7986 113.992 -16.7986 707.751 76.0509 128.102 74.3494 -1275.41 GPRESSAVG: 395000 603.338 -10.4947 110.278 -33.4536 707.625 79.1994 119.405 69.0913 -1272.6 TIMING: 395000 CPU: 9008.78, 0.0227056/step Wall: 9008.78, 0.0227056/step, 35.3514 hours remaining, 175.964844 MB of memory 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 6355.9207 12278.9861 5003.9769 248.0769 -112903.2773 936.0108 1.5973 0.0000 35159.6508 -52919.0577 308.0470 -88078.7085 -52736.2005 308.8727 -12424.3714 -118.5707 455473.5579 15.7367 12.7876 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 -8.04769 -12.711 2.22408 0 0 -276.902 PRESSURE: 395100 -11697.5 345.341 -93.4961 345.341 -11333.6 -123.491 -81.7465 -129.68 -13566.2 GPRESSURE: 395100 819.626 220.468 -110.323 358.698 959.796 -41.9885 -161.846 -170.977 -1207.73 PRESSAVG: 395100 615.678 -32.9489 47.2247 -32.9489 759.612 128.91 61.1254 123.238 -1377.14 GPRESSAVG: 395100 619.29 -25.5721 45.9696 -23.915 756.622 121.507 63.2179 118.204 -1378.43 ENERGY: 395100 6364.6345 12264.9100 5057.7951 266.0563 -113313.0437 1326.6271 1.8117 0.0000 35103.6089 -52927.6000 307.5560 -88031.2090 -52746.4107 309.4304 -12199.0909 190.5637 455061.2678 -0.6179 -0.8393 SMD 395200 -7.25124 -12.782 2.03343 0 0 -211.018 PRESSURE: 395200 -11947.7 86.7609 76.2311 86.7609 -11721.6 391.051 96.4928 382.563 -13396.8 GPRESSURE: 395200 515.689 -101.056 160.486 -140.358 581.532 475.712 -83.2957 325.78 -1126.33 PRESSAVG: 395200 569.107 -23.2745 11.3317 -23.2745 812.274 174.084 21.8671 168.779 -1269.03 GPRESSAVG: 395200 577.19 -20.6947 13.0923 -33.9296 805.076 171.555 13.2536 167.482 -1268.93 ENERGY: 395200 6362.2372 12238.2196 5064.4328 267.0295 -113436.8053 1306.9148 1.8455 0.0000 35100.3337 -53095.7921 307.5273 -88196.1258 -52914.4411 309.0740 -12355.3526 -9.7039 455367.8452 37.4491 37.7780 SMD 395300 -7.66028 -12.5196 1.73894 0 0 -109.06 PRESSURE: 395300 -11300.3 158.793 266.485 158.793 -11449.8 77.44 279.568 75.3836 -13269.9 GPRESSURE: 395300 460.83 -132.534 -19.1355 -48.1617 816.573 -5.54492 37.6044 95.1172 -1092.92 PRESSAVG: 395300 504.108 -6.01186 78.7999 -6.01186 736.051 108.045 92.4246 107.088 -1189.44 GPRESSAVG: 395300 498.388 -6.06596 84.9084 -8.10111 738.638 113.648 96.2711 99.8864 -1197.28 ENERGY: 395300 6327.5316 12185.3706 5044.4961 245.3863 -113455.5745 1273.4852 1.9879 0.0000 35174.0443 -53203.2726 308.1731 -88377.3169 -53020.8015 308.4255 -12006.6507 61.4955 456484.6601 16.9058 13.2475 SMD 395400 -7.75428 -13.1563 1.90024 0 0 -165.442 PRESSURE: 395400 -11494.2 -83.6485 95.1302 -83.6485 -11295.3 273.802 119.399 267.105 -13562.1 GPRESSURE: 395400 173.484 -184.23 247.052 -228.247 622.623 72.2648 180.725 23.2577 -1400.41 PRESSAVG: 395400 499.8 -41.5957 23.1148 -41.5957 772.686 84.4515 38.7589 80.887 -1256.05 GPRESSAVG: 395400 492.73 -50.4519 12.8325 -21.0348 778.324 89.4602 48.0597 80.0204 -1250.22 ENERGY: 395400 6350.1950 12246.7726 5044.8066 218.9123 -113155.5811 1137.3298 2.2718 0.0000 35071.6128 -53083.6801 307.2757 -88155.2928 -52905.3118 308.4946 -12117.2165 -201.4332 457049.6619 5.4799 6.9439 SMD 395500 -7.62686 -12.807 1.60115 0 0 -61.8876 PRESSURE: 395500 -11637.7 -52.5205 -383.245 -52.5205 -10949.6 25.1719 -365.181 28.3019 -13104.7 GPRESSURE: 395500 383.285 -108.943 -249.134 32.0209 1127.57 186.655 -208.129 110.921 -1120.91 PRESSAVG: 395500 407.459 -25.2587 22.1747 -25.2587 761.547 37.8852 44.5909 36.4591 -1229.45 GPRESSAVG: 395500 417.531 -22.971 22.7115 -27.0924 764.57 37.3692 36.255 41.9053 -1229.98 ENERGY: 395500 6220.4642 12117.9937 4984.5662 226.0418 -113101.2136 1145.6131 1.7742 0.0000 35272.3015 -53132.4589 309.0340 -88404.7604 -52947.8703 308.3781 -11897.3325 129.9803 456070.2084 -20.1485 -15.9610 SMD 395600 -7.58802 -12.9206 1.86355 0 0 -153.394 PRESSURE: 395600 -11520.5 96.5715 338.594 96.5715 -10922.4 -96.3952 346.927 -103.827 -13118.3 GPRESSURE: 395600 926.07 76.9452 186.499 129.65 1205.62 48.9763 257.333 180.859 -1019.64 PRESSAVG: 395600 443.259 76.436 90.0776 76.436 780.965 66.0701 103.646 63.699 -1206.05 GPRESSAVG: 395600 436.887 84.2814 88.1884 70.5534 778.03 58.5558 112.155 69.8612 -1209.08 ENERGY: 395600 6350.7968 12274.2568 4992.6359 250.1437 -113395.0816 1203.8548 0.9572 0.0000 35244.8277 -53077.6089 308.7933 -88322.4365 -52902.4715 308.7838 -11853.7467 370.6833 454669.4144 6.0566 1.9471 SMD 395700 -7.51776 -12.8807 2.08126 0 0 -229.369 PRESSURE: 395700 -12278.8 -5.16271 166.094 -5.16271 -11523.9 167.94 183.861 154.026 -13498.4 GPRESSURE: 395700 302.074 145.587 191.222 11.3298 459.738 80.9126 180.815 181.474 -1341.96 PRESSAVG: 395700 372.952 32.3753 166.926 32.3753 783.709 29.0435 180.414 19.3515 -1103.62 GPRESSAVG: 395700 379.234 27.3436 170.928 24.2401 781.04 24.6418 176.191 13.8564 -1115.25 ENERGY: 395700 6269.1816 12277.7231 5031.0726 253.8724 -113133.0125 986.9690 1.4677 0.0000 35290.8145 -53021.9115 309.1962 -88312.7261 -52833.6086 308.8810 -12433.6822 -193.3842 455894.4092 17.6805 15.0075 SMD 395800 -7.54822 -12.9051 2.44092 0 0 -354.663 PRESSURE: 395800 -11417.3 51.6349 204.113 51.6349 -11399 -83.7211 222.574 -91.8442 -13062.6 GPRESSURE: 395800 806.237 25.9936 133.843 -62.4455 729.596 55.5644 289.246 59.4049 -1052.6 PRESSAVG: 395800 505.85 8.84357 61.9974 8.84357 701.84 -5.91976 82.8711 -16.3211 -1128.4 GPRESSAVG: 395800 499.202 4.99543 60.3857 10.1524 707.703 1.12858 86.148 -15.2027 -1113.78 ENERGY: 395800 6306.2417 12254.7959 4989.9330 229.7994 -113204.0351 1083.4708 1.6624 0.0000 35359.5408 -52978.5911 309.7983 -88338.1319 -52783.4764 309.4257 -11959.6271 161.0783 455151.8966 26.4298 31.0423 SMD 395900 -8.04966 -13.0647 1.58892 0 0 -59.0289 PRESSURE: 395900 -12078.7 -75.269 147.714 -75.269 -11936 136.027 162.132 127.272 -13246.3 GPRESSURE: 395900 168.273 -146.769 274.769 -47.2038 331.65 -12.5089 143.931 174.552 -1258.41 PRESSAVG: 395900 357.011 14.45 77.948 14.45 712.37 40.6794 95.219 33.068 -1033.13 GPRESSAVG: 395900 361.154 22.9904 73.4774 17.0633 707.994 28.6939 90.7715 53.6362 -1040.36 ENERGY: 395900 6345.7073 12361.7661 4986.1877 246.9720 -112850.4947 901.7529 1.1018 0.0000 35063.8300 -52943.1769 307.2075 -88007.0069 -52757.0795 309.5518 -12420.3280 -252.8306 456629.1134 12.0829 9.5967 SMD 396000 -7.63927 -12.9672 2.0513 0 0 -220.005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 396000 -11691 175.308 -172.304 175.308 -11596 0.49819 -158.847 -8.7409 -13273.9 GPRESSURE: 396000 617.325 275.508 7.38571 193.227 352.962 -201.753 -101.306 -105.997 -1298.02 PRESSAVG: 396000 570.923 48.2468 142.42 48.2468 626.818 -13.0895 156.572 -20.8338 -1225.78 GPRESSAVG: 396000 567.789 38.3623 150.946 45.0903 621.902 -3.20768 148.398 -52.4267 -1218.36 TIMING: 396000 CPU: 9031.58, 0.0228054/step Wall: 9031.58, 0.0228054/step, 35.5004 hours remaining, 175.964844 MB of memory 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 6282.6273 12214.9940 5011.4550 252.8779 -113189.6904 1137.8189 1.2969 0.0000 35330.6209 -52957.9996 309.5449 -88288.6204 -52775.4509 309.2087 -12186.9506 -109.2437 455750.4300 -9.3451 -9.5563 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 -7.75908 -12.9654 1.59944 0 0 -63.3773 PRESSURE: 396100 -11991 -55.2986 -70.2819 -55.2986 -11631.1 8.75451 -56.1255 -2.73852 -12728.5 GPRESSURE: 396100 382.401 94.4671 104.238 165.212 381.297 81.5381 138.462 55.0748 -934.264 PRESSAVG: 396100 437.016 -57.1562 87.5159 -57.1562 633.591 -5.41629 104.157 -19.9395 -982.553 GPRESSAVG: 396100 445.096 -56.5046 83.0624 -54.5239 637.804 0.244389 108.338 -7.48733 -986.513 ENERGY: 396100 6290.7733 12186.8247 5014.2870 245.8689 -112962.1871 1140.3869 2.1288 0.0000 35162.2317 -52919.6859 308.0696 -88081.9175 -52735.2658 309.6089 -12116.8636 -56.8554 456519.3831 29.3514 32.1289 SMD 396200 -7.74733 -13.1442 1.71103 0 0 -102.493 PRESSURE: 396200 -11985.5 206.555 203.91 206.555 -11812.7 -35.4421 222.88 -53.7682 -13455.7 GPRESSURE: 396200 436.815 197.067 129.276 274.22 513.793 -20.6444 152.259 -34.6533 -1478.5 PRESSAVG: 396200 450.352 -41.0762 86.0319 -41.0762 642.84 41.4617 105.921 24.0085 -1127.56 GPRESSAVG: 396200 444.556 -32.6904 86.2006 -42.6493 646.163 44.188 97.2921 21.0397 -1126.3 ENERGY: 396200 6362.5540 12234.0402 4998.6466 251.5322 -113310.1465 1260.4564 2.9685 0.0000 35248.4826 -52951.4660 308.8253 -88199.9486 -52766.6478 308.7979 -12417.9765 -175.9642 456698.7005 -11.4570 -11.8602 LDB: ============= START OF LOAD BALANCING ============== 9044.78 LDB: ============== END OF LOAD BALANCING =============== 9044.78 SMD 396300 -7.96473 -13.2338 1.97802 0 0 -195.591 PRESSURE: 396300 -11808.9 -21.4123 96.1751 -21.4123 -11727.3 228.937 102.559 214.871 -13350 GPRESSURE: 396300 445.654 -151.991 -31.5761 -248.139 744.338 -1.20174 41.6602 158.931 -1245.38 PRESSAVG: 396300 414.848 -97.2306 124.69 -97.2306 653.826 105.431 137.461 89.5348 -995.755 GPRESSAVG: 396300 416.932 -110.59 133.612 -89.9931 646.832 98.3382 138.488 91.178 -999.893 ENERGY: 396300 6354.8906 12269.8593 5020.1122 256.6123 -113310.6181 1410.7348 0.9610 0.0000 35169.5606 -52827.8873 308.1338 -87997.4479 -52644.9785 308.7664 -12295.3893 -18.4621 457855.7241 24.3064 21.2901 LDB: ============= START OF LOAD BALANCING ============== 9047.06 LDB: TIME 9047.06 LOAD: AVG 1.5579 MAX 1.616 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27792 LDB: TIME 9047.06 LOAD: AVG 1.5579 MAX 1.616 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27792 LDB: ============== END OF LOAD BALANCING =============== 9047.06 SMD 396400 -7.82895 -13.1275 2.07372 0 0 -229.182 PRESSURE: 396400 -11390.6 -168.863 56.474 -168.863 -11537.8 249.335 63.1537 239.335 -13225.2 GPRESSURE: 396400 839.879 -216.706 0.781733 -328.341 584.252 209.507 -57.0755 39.4247 -1157.64 PRESSAVG: 396400 453.536 17.9937 103.589 17.9937 588.228 84.11 116.078 69.4619 -1118.8 GPRESSAVG: 396400 452.547 14.5622 98.1524 5.76945 591.543 76.2798 120.813 67.1549 -1118.74 ENERGY: 396400 6369.6127 12248.8901 4995.5311 248.4959 -113403.0539 1613.9676 0.8350 0.0000 35069.5601 -52856.1614 307.2577 -87925.7215 -52675.8379 309.9659 -12051.2019 88.8302 457120.9081 -25.6778 -24.8848 SMD 396500 -7.85317 -13.1872 2.11444 0 0 -243.677 PRESSURE: 396500 -12645.9 69.3292 -37.156 69.3292 -11380.2 -174.158 -26.6506 -176.015 -13150.3 GPRESSURE: 396500 21.0503 -28.1436 -111.243 -85.7367 816.411 -332.513 -158.198 -147.641 -1172.17 PRESSAVG: 396500 407.272 -127.853 118.293 -127.853 692.311 71.2434 123.118 64.5153 -1137.17 GPRESSAVG: 396500 410.206 -118.978 116.766 -123.784 689.745 70.5021 124.881 86.8847 -1131.41 ENERGY: 396500 6333.2343 12138.7537 4967.9131 242.3763 -113086.4120 1351.1457 0.8446 0.0000 35192.5660 -52859.5784 308.3354 -88052.1444 -52673.5162 309.4858 -12392.1352 -111.5682 457578.4295 -12.5278 -10.4854 SMD 396600 -7.65666 -13.0017 2.03859 0 0 -217.675 PRESSURE: 396600 -11502.8 -161.732 267.251 -161.732 -11574.2 290.368 277.969 288.889 -13047.6 GPRESSURE: 396600 571.767 -149.706 267.756 -83.8402 841.566 31.7601 204.538 -25.1912 -1089.82 PRESSAVG: 396600 504.528 -28.1345 120.679 -28.1345 613.002 66.3214 128.732 65.3793 -1082.09 GPRESSAVG: 396600 507.235 -26.5676 121.61 -34.5086 606.783 71.5252 127.829 55.3865 -1088.75 ENERGY: 396600 6361.5507 12142.6308 4980.1210 256.7753 -113317.9561 1356.5848 1.1083 0.0000 35315.0531 -52904.1321 309.4085 -88219.1852 -52715.0188 309.0604 -12041.5358 107.8383 457165.7842 11.8134 8.4214 SMD 396700 -7.63062 -12.8651 2.01116 0 0 -208.494 PRESSURE: 396700 -11537.1 96.2966 161.503 96.2966 -11463.9 495.304 163.538 491.514 -12071 GPRESSURE: 396700 683.553 124.18 -100.204 41.8093 969.296 315.082 -41.5178 457.933 -151.956 PRESSAVG: 396700 431.929 -92.2418 108.213 -92.2418 614.012 124.25 115.025 123.006 -1086.78 GPRESSAVG: 396700 421.144 -91.4182 114.133 -95.2143 622.121 130.604 97.1099 118.793 -1081.67 ENERGY: 396700 6381.8290 12281.6844 5022.4810 247.9812 -113294.8792 1381.2463 0.5398 0.0000 35140.2928 -52838.8246 307.8774 -87979.1174 -52653.0490 309.4937 -11690.6697 500.2977 456509.6402 -13.6120 -12.8019 SMD 396800 -7.86103 -13.0778 1.71445 0 0 -105.766 PRESSURE: 396800 -11766.2 -38.5665 140.848 -38.5665 -11461 -315.727 148.36 -316.7 -13290.4 GPRESSURE: 396800 210.663 -214.39 208.654 -132.298 546.999 -213.581 -59.124 -302.469 -1165.42 PRESSAVG: 396800 546.785 -59.4839 100.207 -59.4839 580.787 77.2026 105.298 72.5516 -1127.71 GPRESSAVG: 396800 550.154 -75.4813 89.3462 -41.6563 580.202 69.165 120.737 60.0132 -1125.88 ENERGY: 396800 6371.8566 12151.6042 5023.4078 251.3635 -112948.6126 1071.7656 0.4469 0.0000 35196.8760 -52881.2920 308.3731 -88078.1680 -52697.6473 309.4599 -12172.5414 -135.9180 456432.0263 -0.0450 1.4928 SMD 396900 -7.46455 -12.8094 1.79661 0 0 -134.654 PRESSURE: 396900 -11536.2 9.74032 507.151 9.74032 -11648.1 105.336 518.443 106.781 -12985.2 GPRESSURE: 396900 636.823 58.5532 461.427 -25.1597 400.707 134.748 226.222 170.708 -986.378 PRESSAVG: 396900 503.621 -44.744 176.273 -44.744 562.029 -15.3256 185.213 -12.7368 -1063.56 GPRESSAVG: 396900 505.382 -35.4155 178.811 -55.3504 553.662 -8.8618 190.37 -7.63532 -1065.61 ENERGY: 396900 6241.1399 12222.9124 4979.8790 249.4531 -113197.3043 1184.8319 0.7104 0.0000 35476.2495 -52842.1280 310.8208 -88318.3776 -52658.0240 309.7438 -12056.4851 17.0503 455354.3566 0.6969 -2.1872 SMD 397000 -7.77861 -12.8705 1.92736 0 0 -180.424 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 397000 -11715.9 -132.121 447.107 -132.121 -11038.7 41.2652 450.965 48.5941 -12706.2 GPRESSURE: 397000 553.157 47.8329 283.059 -47.9071 954.332 12.4991 76.7537 10.1068 -670.046 PRESSAVG: 397000 544.078 -14.6141 133.604 -14.6141 637.561 120.098 145.603 119.607 -1173.42 GPRESSAVG: 397000 547.984 -11.6145 133.787 -11.9163 647.667 119.573 144.644 117.152 -1182.06 TIMING: 397000 CPU: 9054.35, 0.0227659/step Wall: 9054.35, 0.0227659/step, 35.4326 hours remaining, 175.964844 MB of memory 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 6379.1874 12297.0039 5017.3715 261.7119 -113514.0648 1313.2350 0.6934 0.0000 35424.8231 -52820.0386 310.3703 -88244.8617 -52635.4368 310.4350 -11820.2494 279.1477 454429.8615 2.7413 4.5295 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 -7.70166 -13.102 1.77992 0 0 -129.55 PRESSURE: 397100 -12067.4 318.478 385.705 318.478 -11899.2 180.363 390.107 181.926 -13163.1 GPRESSURE: 397100 361.382 220.13 101.505 89.946 446.191 149.076 74.9007 112.965 -1188.51 PRESSAVG: 397100 471.959 -69.6033 127.194 -69.6033 695.98 3.18545 129.311 9.45966 -1146.39 GPRESSAVG: 397100 471.008 -60.2367 130.957 -69.3736 703.332 -4.11293 131.166 19.3922 -1149.24 ENERGY: 397100 6359.0651 12232.3798 5045.1347 258.7077 -113010.0033 1057.4159 0.7598 0.0000 35248.0971 -52808.4434 308.8219 -88056.5404 -52623.5392 310.0661 -12376.5741 -126.9807 454446.4222 7.1839 8.3683 SMD 397200 -7.56544 -12.96 1.5894 0 0 -63.7106 PRESSURE: 397200 -11612.9 -67.9244 311.709 -67.9244 -11494.9 428.15 315.939 437.394 -12816 GPRESSURE: 397200 597.664 -26.3983 326.95 -72.7804 730.7 390.938 153.274 262.688 -583.957 PRESSAVG: 397200 529.196 -4.21795 172.601 -4.21795 617.846 135.617 177.179 145.908 -1138.29 GPRESSAVG: 397200 530.155 -12.2994 171.573 -9.46429 608.753 140.605 175.15 132.329 -1128.97 ENERGY: 397200 6305.6029 12308.5091 4984.0903 250.5822 -113198.8289 1115.7051 1.1337 0.0000 35469.5020 -52763.7036 310.7617 -88233.2056 -52571.9982 310.0296 -11974.5623 248.1355 453278.6203 2.9161 3.3139 SMD 397300 -7.83538 -13.1709 1.86545 0 0 -159.957 PRESSURE: 397300 -11323.1 -374.731 587.987 -374.731 -11895.2 258.388 594.896 266.918 -13425.9 GPRESSURE: 397300 598.299 -288.961 285.127 -314.157 394.794 91.3091 244.409 277.3 -1223.95 PRESSAVG: 397300 581.088 -105.407 156.138 -105.407 534.706 167.682 160.513 175.241 -1115.81 GPRESSAVG: 397300 573.595 -109.673 147.888 -93.6805 532.259 164.951 166.257 184.574 -1113.37 ENERGY: 397300 6401.7396 12214.3021 5051.6810 245.9176 -112773.5183 936.8809 1.3838 0.0000 35228.6862 -52692.9271 308.6518 -87921.6133 -52507.3346 310.2521 -12214.7237 -76.9508 454302.7576 -0.0045 -2.5060 SMD 397400 -8.20675 -13.2224 1.67332 0 0 -93.5596 PRESSURE: 397400 -11821.8 78.1636 209.245 78.1636 -12297.8 69.4505 216.241 77.9449 -13427.6 GPRESSURE: 397400 -4.66955 47.3622 -3.56043 -182.137 135.554 -45.3751 71.5388 28.8318 -1542.85 PRESSAVG: 397400 639.234 -86.6209 189.666 -86.6209 569.97 92.5355 197.608 97.585 -1215.03 GPRESSAVG: 397400 635.942 -83.7237 188.326 -88.7923 581.098 92.6788 186.224 92.7499 -1219.97 ENERGY: 397400 6451.3384 12223.0744 4984.2520 243.6628 -112806.2001 859.6282 1.5309 0.0000 35348.6193 -52694.0941 309.7026 -88042.7134 -52506.3423 309.9558 -12515.7682 -470.6566 454826.8510 -1.9422 -0.9776 SMD 397500 -8.0397 -13.3736 2.03891 0 0 -220.913 PRESSURE: 397500 -11420.6 114.293 238.614 114.293 -11687.6 117.739 237.523 129.294 -13210.3 GPRESSURE: 397500 427.511 -79.3298 13.0467 -49.4937 534.677 231.016 96.4059 164.303 -1335.15 PRESSAVG: 397500 495.839 -97.2918 98.3095 -97.2918 739.259 11.3922 99.4664 21.7419 -1129.72 GPRESSAVG: 397500 502.765 -94.225 109.332 -103.561 733.495 12.313 99.5103 26.8676 -1128.41 ENERGY: 397500 6370.9457 12231.0462 4966.5033 235.6347 -112841.4176 891.3668 1.9780 0.0000 35354.6989 -52789.2440 309.7559 -88143.9430 -52607.4328 309.9135 -12106.1495 -124.3215 454481.2053 35.1268 35.9505 SMD 397600 -8.08497 -13.0696 2.59831 0 0 -415.59 PRESSURE: 397600 -12172.7 678.028 -129.54 678.028 -11389.7 85.2211 -121.816 105.664 -13040.5 GPRESSURE: 397600 515.898 320.966 -316.291 164.856 850.237 158.083 -91.32 142.219 -983.05 PRESSAVG: 397600 572.007 66.3516 86.6013 66.3516 689.61 38.8216 94.2665 49.1065 -1159.7 GPRESSAVG: 397600 571.916 62.1122 80.3643 64.8862 687.485 41.2551 106.34 47.0849 -1157.02 ENERGY: 397600 6373.3324 12143.3296 4991.8436 255.7451 -113118.1019 1198.4939 2.5565 0.0000 35238.0971 -52914.7037 308.7343 -88152.8008 -52730.3118 309.4408 -12200.9519 127.6950 454089.9898 33.9740 34.1282 SMD 397700 -8.13682 -13.5483 2.40327 0 0 -348.183 PRESSURE: 397700 -11854.5 303.112 383.306 303.112 -11525.4 25.9384 396.067 54.3878 -12850 GPRESSURE: 397700 558.06 -35.3023 179.972 -55.0381 640.218 101.658 -14.0084 200.549 -1044.46 PRESSAVG: 397700 463.656 7.78951 82.0004 7.78951 728.995 41.7469 91.2223 68.1452 -1208.34 GPRESSAVG: 397700 461.509 10.8427 83.1491 6.81575 727.13 37.021 77.9456 69.0883 -1200.43 ENERGY: 397700 6413.1036 12249.9240 4940.0427 239.7202 -113349.3882 1241.6730 2.3285 0.0000 35351.2393 -52911.3570 309.7256 -88262.5962 -52724.1061 309.8379 -12076.6604 51.2712 455020.6905 -5.2299 -3.9305 SMD 397800 -7.52234 -12.9791 1.96266 0 0 -195.465 PRESSURE: 397800 -12031.9 101.146 481.783 101.146 -11679 -79.4135 491.771 -58.7013 -13916.9 GPRESSURE: 397800 319.721 -35.288 323.073 -60.0187 313.163 -141.163 239.282 46.1627 -1550.6 PRESSAVG: 397800 565.635 -21.9366 158.292 -21.9366 694.439 -20.3923 171.721 1.35209 -1268.12 GPRESSAVG: 397800 573.468 -23.7006 159.765 -13.1525 695.522 -29.9607 170.591 9.36188 -1282.8 ENERGY: 397800 6288.5121 12119.3864 4969.3138 260.1350 -113339.6520 1191.9354 1.6727 0.0000 35566.2412 -52942.4554 311.6093 -88508.6966 -52747.6974 309.7578 -12542.5757 -305.9040 454942.2141 -2.6825 -4.6020 SMD 397900 -7.62868 -12.7978 1.43166 0 0 -11.3475 PRESSURE: 397900 -11632.3 -165.262 310.35 -165.262 -11704.9 -346.462 325.26 -344.12 -13757.8 GPRESSURE: 397900 543.6 -18.2687 205.388 -83.3254 489.729 -188.54 168.219 -314.161 -1333.09 PRESSAVG: 397900 520.573 -61.3347 187.495 -61.3347 728.087 -109.958 198.338 -97.8022 -1277.19 GPRESSAVG: 397900 513.302 -54.7815 179.012 -57.149 723.518 -104.144 210.643 -100.992 -1269.9 ENERGY: 397900 6364.4972 12178.1362 5044.1192 263.4406 -113155.0944 1145.2566 1.5823 0.0000 35298.5577 -52859.5045 309.2640 -88158.0622 -52669.2174 310.3579 -12365.0246 -99.9219 454558.5890 -9.5093 -11.0270 SMD 398000 -7.62726 -13.1541 1.60577 0 0 -72.1795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 398000 -11077.5 -210.852 395.151 -210.852 -11887.7 -89.7224 412.008 -87.5017 -12449.2 GPRESSURE: 398000 976.247 -1.27223 344.426 -68.6574 790.234 -198.525 195.33 13.2571 -277.016 PRESSAVG: 398000 643.633 -44.691 126.485 -44.691 636.299 -59.8569 139.066 -59.0535 -1257.86 GPRESSAVG: 398000 648.352 -47.4455 140.129 -46.9453 645.789 -50.0213 124.634 -62.8691 -1261.94 TIMING: 398000 CPU: 9077.07, 0.0227268/step Wall: 9077.07, 0.0227268/step, 35.3654 hours remaining, 175.964844 MB of memory 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 6369.0114 12104.9257 4961.8146 255.0587 -113382.6464 1312.1948 1.6794 0.0000 35490.6747 -52887.2870 310.9472 -88377.9617 -52697.7216 310.0975 -11804.7982 496.4882 453208.5852 7.3582 10.7335 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 -7.91092 -12.991 1.90893 0 0 -177.841 PRESSURE: 398100 -11560.4 -279.767 351.643 -279.767 -11277.8 -463.256 366.016 -465.703 -13196.9 GPRESSURE: 398100 536.116 -233.663 289.785 -50.0698 537.182 -229.85 194.22 -255.885 -1233.85 PRESSAVG: 398100 588.357 -95.8586 158.002 -95.8586 648.118 -22.9035 173.736 -25.9716 -1229.51 GPRESSAVG: 398100 585.873 -93.379 158.209 -87.4908 642.876 -23.842 174.724 -16.9849 -1229.9 ENERGY: 398100 6367.4751 12185.6431 4985.8447 248.0367 -113108.4018 1072.9711 1.4154 0.0000 35203.8258 -53043.1900 308.4340 -88247.0158 -52860.2198 309.7315 -12011.6882 -53.5164 454100.8900 2.3231 -0.3835 SMD 398200 -7.71825 -13.182 2.14153 0 0 -258.992 PRESSURE: 398200 -12118 -48.0044 6.05515 -48.0044 -11695.1 -179.505 20.9462 -182.58 -13536 GPRESSURE: 398200 121.112 89.5097 -161.508 23.8348 500.304 7.49651 -95.8664 -71.1399 -1371.19 PRESSAVG: 398200 568.087 22.8263 88.1246 22.8263 613.75 -5.62296 103.13 -4.46472 -1180.13 GPRESSAVG: 398200 568.143 20.5409 80.6376 7.07008 615.159 -7.376 97.7586 -20.4215 -1176.92 ENERGY: 398200 6373.1267 12103.9267 5022.9833 248.1552 -113116.1806 1034.5608 1.5024 0.0000 35351.2078 -52980.7177 309.7253 -88331.9255 -52790.8261 308.7113 -12449.7205 -249.9258 455349.3908 0.5691 2.1278 SMD 398300 -7.64403 -13.0248 2.43287 0 0 -360.551 PRESSURE: 398300 -12075.5 -53.1488 271.357 -53.1488 -11476.3 -352.347 273.829 -341.125 -12716.1 GPRESSURE: 398300 335.035 197.495 53.4019 -143.755 1237.65 -144.903 75.7846 -20.335 -580.701 PRESSAVG: 398300 456.705 -26.6424 68.0163 -26.6424 749.327 -1.63654 75.9035 -0.888487 -1300.35 GPRESSAVG: 398300 459.481 -43.3621 73.4659 -24.6733 752.703 -7.11218 85.6263 2.46135 -1305.07 ENERGY: 398300 6287.1405 12268.1944 5045.9009 256.3943 -113424.9210 1265.6784 0.4867 0.0000 35263.8129 -53037.3130 308.9596 -88301.1259 -52848.0081 309.2976 -12089.3053 330.6621 454797.0525 -31.4383 -30.9603 SMD 398400 -7.68496 -13.3053 1.8233 0 0 -149.136 PRESSURE: 398400 -11661.5 -169.577 558.879 -169.577 -11022.7 -438.336 576.634 -442.076 -14061.7 GPRESSURE: 398400 527.668 -35.7637 274.861 -33.5347 805.209 -203.476 181.48 -209.025 -1618.23 PRESSAVG: 398400 612.473 -13.1475 152.789 -13.1475 698.801 -72.7266 163.355 -73.715 -1269.05 GPRESSAVG: 398400 609.55 -0.340043 144.053 -13.5538 692.18 -64.953 153.74 -72.3202 -1263.39 ENERGY: 398400 6278.3439 12200.3702 5022.3565 255.7493 -113270.0610 1114.7826 1.2668 0.0000 35345.3318 -53051.8601 309.6738 -88397.1919 -52863.8970 309.5828 -12248.6075 -95.1183 455055.3506 14.0737 12.7791 SMD 398500 -8.04682 -13.189 2.4492 0 0 -366.919 PRESSURE: 398500 -11612.4 -229.679 93.3451 -229.679 -11065.8 -267.346 105.269 -272.616 -13570.9 GPRESSURE: 398500 705.327 -66.7042 -141.624 -258.914 933.564 -131.461 100.202 -269.476 -1308.92 PRESSAVG: 398500 606.756 -12.7984 37.7598 -12.7984 693.242 15.2734 52.8016 15.7855 -1307.61 GPRESSAVG: 398500 612.76 -12.9585 43.4947 -12.0467 690.585 8.79964 65.3752 18.1526 -1303.82 ENERGY: 398500 6270.7511 12210.6396 5036.4617 245.2421 -113693.1735 1410.2882 0.8823 0.0000 35460.3553 -53058.5532 310.6816 -88518.9085 -52872.9714 309.6419 -12083.0125 109.9893 453921.1624 -2.5369 -0.1598 SMD 398600 -7.64198 -12.9792 1.73652 0 0 -119.685 PRESSURE: 398600 -12061.9 -311.581 227.348 -311.581 -11654.2 -300.295 234.161 -301.573 -13633.8 GPRESSURE: 398600 169.689 -271.382 226.186 -464.702 356.79 -171.275 63.7995 85.7399 -1313.02 PRESSAVG: 398600 528.269 -99.3781 68.7171 -99.3781 752.104 -5.00645 77.7335 -6.23059 -1263.22 GPRESSAVG: 398600 524.511 -105.159 80.7844 -102.053 766.544 -1.04517 71.6132 -11.707 -1269.46 ENERGY: 398600 6375.6669 12194.9723 5084.3674 249.9656 -113064.9104 1040.4950 0.9988 0.0000 35038.7990 -53079.6453 306.9882 -88118.4443 -52891.6516 309.0659 -12449.9596 -262.1794 454874.2688 5.7168 7.1991 SMD 398700 -8.08999 -13.454 2.31769 0 0 -321.929 PRESSURE: 398700 -11295.5 84.073 226.657 84.073 -11199.7 185.807 237.435 183.947 -13268.7 GPRESSURE: 398700 974.995 120.448 233.47 29.0252 888.882 90.4313 15.4215 202.673 -796.067 PRESSAVG: 398700 556.936 -76.7698 193.445 -76.7698 692.87 -140.696 203.583 -143.385 -1217.6 GPRESSAVG: 398700 556.304 -66.0358 176.447 -77.2553 686.233 -137.332 204.33 -133.664 -1215.22 ENERGY: 398700 6352.3920 12220.0646 5060.6452 248.2321 -113371.0149 1220.9099 1.3071 0.0000 35203.0758 -53064.3882 308.4275 -88267.4640 -52881.5894 308.8878 -11921.3178 355.9366 453909.0838 10.7343 9.1075 SMD 398800 -8.17001 -13.2179 2.11547 0 0 -252.024 PRESSURE: 398800 -11533.9 29.1305 71.9388 29.1305 -11184 286.696 75.3757 287.894 -13523 GPRESSURE: 398800 618.213 -82.4521 -81.898 -69.4945 815.571 44.7999 41.8395 59.1001 -1310.19 PRESSAVG: 398800 519.446 27.6872 179.768 27.6872 644.293 72.2307 188.434 72.6769 -1193.8 GPRESSAVG: 398800 518.452 18.3275 179.08 32.5999 642.255 59.9245 200.854 77.0401 -1189.77 ENERGY: 398800 6304.0828 12194.7553 5073.8193 246.0894 -113088.2719 1034.4105 0.5714 0.0000 35175.1660 -53059.3772 308.1829 -88234.5432 -52876.0321 308.9999 -12080.2985 41.1978 455655.6575 -10.0201 -9.6893 SMD 398900 -7.8371 -13.2466 2.18288 0 0 -275.79 PRESSURE: 398900 -11934.9 112.604 -39.4483 112.604 -11537.7 123.606 -44.2838 130.952 -13575.1 GPRESSURE: 398900 335.786 -53.3755 -67.4456 -204.544 572.615 277.526 136.098 124.064 -1391.17 PRESSAVG: 398900 522.904 29.2692 119.471 29.2692 615.929 -36.8838 122.231 -33.8016 -1187.54 GPRESSAVG: 398900 526.444 28.2452 129.776 22.4468 622.848 -33.3708 113.64 -34.0649 -1193.94 ENERGY: 398900 6440.9763 12181.3744 5040.2228 263.8540 -113130.1719 1157.4998 1.0851 0.0000 35040.7454 -53004.4141 307.0052 -88045.1595 -52828.2318 307.8742 -12349.2313 -160.9240 455502.9094 -16.2360 -14.8830 SMD 399000 -8.00739 -12.7094 1.97311 0 0 -203.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 399000 -12275 317.518 -197.063 317.518 -12486.4 141.407 -211.015 145.925 -13796.8 GPRESSURE: 399000 175.914 50.3371 -265.007 254.831 218.25 412.809 -273.776 140.51 -1443.42 PRESSAVG: 399000 602.758 27.0451 42.1768 27.0451 610.152 129.112 32.2831 138.735 -1123.31 GPRESSAVG: 399000 593.145 35.344 42.1905 31.315 611.218 146.881 37.5897 130.38 -1128.88 TIMING: 399000 CPU: 9099.78, 0.0227109/step Wall: 9099.78, 0.0227109/step, 35.3344 hours remaining, 175.964844 MB of memory 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 6409.8844 12373.3259 5027.8463 261.8695 -113204.8598 882.2665 1.1931 0.0000 35293.2564 -52955.2179 309.2176 -88248.4743 -52765.4379 308.9300 -12852.7293 -349.7509 455650.2112 29.8678 25.1614 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 -7.647 -12.9363 2.0757 0 0 -239.252 PRESSURE: 399100 -11390.7 -70.5516 195.958 -70.5516 -11089.9 117.347 185.518 131.421 -13429.4 GPRESSURE: 399100 597.873 -52.3205 5.02057 -26.7881 770.335 18.3105 32.1199 1.30326 -1117.22 PRESSAVG: 399100 580.676 -49.4856 206.214 -49.4856 560.809 87.6378 192.241 96.6476 -1216.55 GPRESSAVG: 399100 582.502 -45.9107 193.657 -49.8793 542.133 75.1004 193.711 93.5368 -1198.87 ENERGY: 399100 6298.9515 12241.7852 5059.2883 231.7037 -112967.2590 1066.7056 0.9344 0.0000 35144.4310 -52923.4593 307.9136 -88067.8903 -52740.2354 308.9275 -11969.9892 83.6627 455978.4438 -25.0225 -24.7434 SMD 399200 -7.68743 -13.1947 2.1475 0 0 -264.542 PRESSURE: 399200 -10863.1 -8.87529 302.884 -8.87529 -10654.6 149.76 286.377 162.874 -12405.5 GPRESSURE: 399200 749.36 130.903 166.358 -69.7514 1076.19 -37.5099 219.907 -6.05146 -241.941 PRESSAVG: 399200 430.015 2.21802 87.5687 2.21802 685.373 133.063 77.5633 151.751 -1126.46 GPRESSAVG: 399200 431.522 4.01624 97.5434 0.388667 688.918 122.591 76.4536 152.219 -1128.61 ENERGY: 399200 6361.4619 12236.6923 4955.8926 233.1489 -113521.4999 1547.3046 1.4116 0.0000 35206.8088 -52978.7793 308.4602 -88185.5880 -52794.8012 309.0074 -11307.7104 527.8684 454079.7935 -3.6913 -2.7246 SMD 399300 -7.7083 -13.1605 2.23966 0 0 -296.904 PRESSURE: 399300 -11181.4 60.5267 266.804 60.5267 -11760.2 136.924 248.17 148.914 -13473.9 GPRESSURE: 399300 660.154 -84.8006 177.467 -214.907 572.162 -3.43975 237.387 -76.9876 -1110.53 PRESSAVG: 399300 582.274 -87.5296 224.883 -87.5296 585.951 169.275 205.683 181.926 -1173.94 GPRESSAVG: 399300 584.259 -84.0441 221.779 -94.5313 597.302 169.057 198.821 190.098 -1171.5 ENERGY: 399300 6467.4123 12130.3995 5004.3896 230.4529 -113174.7026 1059.8895 2.4331 0.0000 35242.7802 -53036.9454 308.7753 -88279.7256 -52858.0567 309.2035 -12138.4782 40.5940 455146.8620 -1.9056 3.3549 SMD 399400 -8.03392 -13.129 2.11353 0 0 -253.435 PRESSURE: 399400 -11223 131.872 209.146 131.872 -10964.3 530.025 196.647 536.772 -13319.7 GPRESSURE: 399400 791.436 180.434 185.139 126.396 928.549 448.467 164.042 154.261 -1039.78 PRESSAVG: 399400 561.005 -31.3993 50.1474 -31.3993 651.172 238.402 32.8902 247.739 -1211.51 GPRESSAVG: 399400 565.559 -42.6178 51.7448 -26.5438 644.997 244.932 31.5797 237.732 -1211.76 ENERGY: 399400 6341.5929 12286.0467 4986.9800 231.8645 -113402.8771 1287.6688 1.6437 0.0000 35260.4188 -53006.6617 308.9299 -88267.0805 -52823.7902 308.3750 -11835.6892 226.7349 455514.8861 0.2208 -0.4009 SMD 399500 -7.94887 -13.0306 2.07592 0 0 -240.716 PRESSURE: 399500 -11106 -149.425 109.537 -149.425 -11612.8 531.067 102.995 532.614 -12969.9 GPRESSURE: 399500 792.438 -66.5045 -88.0953 -237.063 694.258 402.927 3.64596 347.75 -883.877 PRESSAVG: 399500 583.036 -109.518 171.738 -109.518 635.916 85.6453 164.728 90.4398 -1179.43 GPRESSAVG: 399500 580.44 -102.64 166.03 -113.199 637.188 80.3365 167.365 95.7714 -1187.52 ENERGY: 399500 6198.0066 12254.7221 5005.8760 246.0875 -113599.5596 1473.3651 1.5467 0.0000 35465.8592 -52954.0965 310.7298 -88419.9557 -52762.3135 309.1031 -11896.2243 200.9396 455932.4913 13.1729 10.0363 SMD 399600 -7.85938 -13.208 2.10707 0 0 -251.886 PRESSURE: 399600 -11871 -95.7685 362.577 -95.7685 -11552.8 -95.5045 360.547 -93.0701 -13431.3 GPRESSURE: 399600 447.808 0.861827 87.4841 -157.812 696.421 -55.2838 108.752 -97.5166 -1071 PRESSAVG: 399600 572.316 -79.6155 144.825 -79.6155 625.904 145.217 141.184 149.197 -1217.86 GPRESSAVG: 399600 574.728 -77.2447 145.39 -69.6633 625.278 154.584 143.754 150.043 -1218.15 ENERGY: 399600 6217.1751 12209.2797 4986.6371 239.9737 -113359.2547 1259.4896 1.5532 0.0000 35430.4531 -53014.6932 310.4196 -88445.1463 -52830.9083 309.8512 -12285.0246 24.4091 455795.8593 -6.5463 -6.0486 SMD 399700 -7.96758 -13.5903 2.25737 0 0 -304.446 PRESSURE: 399700 -11794.3 -181.98 539.832 -181.98 -11823.8 138.172 529.61 142.702 -13517.8 GPRESSURE: 399700 211.193 -58.5391 308.854 -238.007 313.329 243.055 328.374 195.873 -1329.47 PRESSAVG: 399700 486.441 -66.2477 194.281 -66.2477 689.63 171.888 183.49 174.498 -1134.82 GPRESSAVG: 399700 490.255 -79.3286 202.459 -61.444 684.937 176.018 179.546 172.662 -1131.57 ENERGY: 399700 6327.5810 12396.7831 4998.2612 242.0819 -113283.5369 1056.5892 1.8254 0.0000 35385.0929 -52875.3222 310.0222 -88260.4151 -52685.6547 309.9799 -12378.6427 -268.3172 455979.0696 13.7508 14.5402 SMD 399800 -7.90932 -13.4603 1.52117 0 0 -49.042 PRESSURE: 399800 -11277.2 -101.131 330.217 -101.131 -11738.6 286.716 326.337 286.951 -13607.7 GPRESSURE: 399800 722.526 -240.198 354.813 -320.527 411.219 299.96 254.51 183.166 -1384.85 PRESSAVG: 399800 582.244 -106.601 137.145 -106.601 697.093 138.196 128.826 140.454 -1224.79 GPRESSAVG: 399800 572.707 -103.304 125.793 -118.389 699.145 134.188 126.494 150.111 -1224.15 ENERGY: 399800 6329.1332 12398.9296 5004.7565 247.3565 -112986.1018 998.2588 1.6472 0.0000 35152.9918 -52853.0281 307.9887 -88006.0199 -52667.0897 309.1902 -12207.8224 -83.7019 455276.8553 18.1811 15.9007 SMD 399900 -8.12073 -13.6276 2.00467 0 0 -217.354 PRESSURE: 399900 -11690.3 -258.423 -146.486 -258.423 -11478 33.7379 -150.012 33.5321 -13605.8 GPRESSURE: 399900 614.338 -75.8023 -89.7221 -246.796 842.519 -120.805 -142.276 7.41884 -1033.93 PRESSAVG: 399900 582.21 -48.2423 107.333 -48.2423 686.293 160.942 104.874 159.463 -1276.72 GPRESSAVG: 399900 588.172 -44.2237 104.531 -45.2932 691.513 151.294 110.192 152.797 -1275.09 ENERGY: 399900 6359.1467 12300.5512 5032.4786 252.1220 -113364.3854 1251.7065 1.7033 0.0000 35356.9936 -52809.6836 309.7760 -88166.6772 -52624.9660 309.4257 -12258.0301 140.9746 454209.5957 -2.7384 1.5324 SMDTITLE: TS CURRENT_POSITION FORCE SMD 400000 -7.73191 -13.3802 1.74425 0 0 -127.233 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 400000 -11341.8 -149.778 355.732 -149.778 -11010.9 329.261 354.103 324.524 -13348.4 GPRESSURE: 400000 855.699 -104.632 150.418 33.3044 750.798 80.4693 322.042 147.625 -1068.46 PRESSAVG: 400000 605.191 -155.67 42.6047 -155.67 766.332 44.7528 38.7519 44.796 -1344.29 GPRESSAVG: 400000 596.312 -153.815 50.7713 -158.002 763.324 37.7114 29.2811 45.9681 -1340.54 TIMING: 400000 CPU: 9122.51, 0.0227249/step Wall: 9122.51, 0.0227249/step, 35.3499 hours remaining, 175.964844 MB of memory 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 6326.7430 12248.4671 5040.5540 267.6226 -113346.4123 1212.3779 1.6685 0.0000 35496.0112 -52752.9679 310.9940 -88248.9791 -52562.8646 309.7762 -11900.3494 179.3463 454623.9461 9.0770 6.3668 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 -7.64374 -13.1867 1.84382 0 0 -162.172 PRESSURE: 400100 -10820.7 -40.2859 -49.5208 -40.2859 -11803 549.229 -55.9273 540.874 -13672.7 GPRESSURE: 400100 1336.89 -31.919 17.1421 -254.418 629.011 472.504 210.396 473.901 -1513.51 PRESSAVG: 400100 702.86 -123.894 6.53465 -123.894 668.815 120.322 5.97831 112.742 -1377.02 GPRESSAVG: 400100 705.388 -129.307 13.8403 -123.471 675.402 138.412 25.0362 111.545 -1387.37 ENERGY: 400100 6355.3488 12116.7744 5071.5308 258.2506 -113481.8055 1297.8206 2.7278 0.0000 35548.0644 -52831.2880 311.4500 -88379.3524 -52641.6740 310.5081 -12098.7955 150.7964 454567.1461 -1.7812 -2.1919 SMD 400200 -7.5063 -13.1348 2.17672 0 0 -278.166 PRESSURE: 400200 -11554.7 100.74 -129.4 100.74 -11866.8 -43.514 -136.119 -52.3735 -13274.2 GPRESSURE: 400200 577.432 131.182 -249.672 -94.1209 369.696 217.652 -4.86062 62.5137 -1151.21 PRESSAVG: 400200 678.662 -104.615 6.32886 -104.615 637.482 100.861 -0.396249 91.3412 -1357.36 GPRESSAVG: 400200 675.358 -111.905 12.536 -106.52 630.569 91.2417 -10.273 104.756 -1350.08 ENERGY: 400200 6354.9162 12317.4003 5035.6258 254.0482 -113368.1318 1272.2046 2.0271 0.0000 35249.7130 -52882.1966 308.8361 -88131.9096 -52694.6186 310.1710 -12231.9079 -68.0274 455303.3549 -13.7398 -14.7163 LDB: ============= START OF LOAD BALANCING ============== 9135.71 LDB: ============== END OF LOAD BALANCING =============== 9135.71 SMD 400300 -8.1093 -13.3918 2.03467 0 0 -229.165 PRESSURE: 400300 -11855.2 -14.0338 -446.983 -14.0338 -11329.6 194.557 -455.403 194.399 -13416.7 GPRESSURE: 400300 437.446 -174.184 -192.185 -197.407 811.238 162.327 -209.737 191.383 -1361.93 PRESSAVG: 400300 595.66 -67.14 -167.396 -67.14 659.889 116.916 -175.868 113.191 -1274.54 GPRESSAVG: 400300 592.232 -57.2494 -176.902 -54.1547 662.198 117.745 -181.228 105.282 -1276.68 ENERGY: 400300 6403.6847 12109.0625 5041.0125 252.5242 -113064.9782 1068.8653 1.5602 0.0000 35360.8829 -52827.3858 309.8101 -88188.2687 -52643.7513 309.4352 -12200.5120 -37.7473 455896.5137 -6.3299 -7.4169 LDB: ============= START OF LOAD BALANCING ============== 9137.98 LDB: TIME 9137.98 LOAD: AVG 1.56663 MAX 1.61496 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28743 LDB: TIME 9137.98 LOAD: AVG 1.56663 MAX 1.61496 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28743 LDB: ============== END OF LOAD BALANCING =============== 9137.98 SMD 400400 -7.58414 -13.2301 1.97552 0 0 -208.964 PRESSURE: 400400 -11668.5 36.4496 -251.093 36.4496 -11492.5 346.156 -254.671 327.236 -13687.2 GPRESSURE: 400400 199.739 -214.234 -215.452 -190.666 333.429 266.865 -145.16 228.634 -1544.9 PRESSAVG: 400400 622.504 -10.0879 -134.861 -10.0879 590.717 295.803 -144.084 287.73 -1173.44 GPRESSAVG: 400400 619.905 -10.1326 -130.146 -22.546 595.64 292.397 -146.274 279.444 -1172.41 ENERGY: 400400 6360.4339 12283.3266 5011.3018 237.8997 -113064.9660 935.1013 2.9876 0.0000 35316.3057 -52917.6096 309.4195 -88233.9152 -52731.9159 310.1433 -12282.7462 -337.2435 456126.7751 13.2605 14.3771 SMD 400500 -7.83286 -13.2089 2.02029 0 0 -224.867 PRESSURE: 400500 -11586.5 345.205 -22.8029 345.205 -11331.3 338.467 -32.1897 325.326 -13380.3 GPRESSURE: 400500 244.975 176.695 -14.4517 42.6024 649.319 211.911 -125.723 -3.03748 -1046.83 PRESSAVG: 400500 508.907 -82.8787 -102.046 -82.8787 745.843 180.393 -108.343 161.652 -1230.05 GPRESSAVG: 400500 510.727 -89.382 -105.327 -78.9835 743.418 184.616 -105.813 170.396 -1225.05 ENERGY: 400500 6440.3403 12083.2258 5049.8370 246.0300 -113142.6472 1347.3973 4.7527 0.0000 35041.5149 -52929.5493 307.0120 -87971.0642 -52750.1151 309.4399 -12099.3531 -50.8452 456965.6146 8.2348 9.6993 SMD 400600 -7.94124 -13.3369 1.86465 0 0 -171.145 PRESSURE: 400600 -11734.5 9.62704 -198.795 9.62704 -11314.4 658.409 -207.997 660.273 -13281.2 GPRESSURE: 400600 240.428 102.733 -56.5279 142.541 744.253 379.496 -137.128 230.038 -1163.73 PRESSAVG: 400600 501.829 -72.047 -95.5117 -72.047 739.388 99.1624 -102.733 93.6548 -1310.64 GPRESSAVG: 400600 508.757 -52.4831 -97.1037 -68.9834 731.848 107.552 -105.356 87.7737 -1308.61 ENERGY: 400600 6416.7610 12262.2225 5006.2819 260.0896 -113109.7572 1091.8760 1.8327 0.0000 35124.2583 -52946.4352 307.7369 -88070.6936 -52766.4924 308.3608 -12110.0408 -59.6816 457374.7144 -23.1428 -22.6697 SMD 400700 -7.85281 -13.2734 1.83437 0 0 -160.972 PRESSURE: 400700 -11330.5 -85.5116 -45.8489 -85.5116 -11069.2 520.409 -54.9915 529.244 -13157.2 GPRESSURE: 400700 626.967 -71.3577 131.742 77.0726 1088.38 210.511 -100.049 313.188 -798.037 PRESSAVG: 400700 484.158 -65.8403 -75.071 -65.8403 840.999 192.001 -85.091 199.175 -1290.27 GPRESSAVG: 400700 485.197 -81.2644 -74.6767 -68.9047 842.19 178.976 -72.1452 196.338 -1291.41 ENERGY: 400700 6329.7648 12375.5691 4979.0963 247.8137 -113435.0271 1294.4762 2.1614 0.0000 35200.8107 -53005.3349 308.4076 -88206.1456 -52819.7507 309.3712 -11852.2932 305.7714 455836.8536 11.6303 11.9915 SMD 400800 -7.97616 -13.5443 1.83307 0 0 -160.87 PRESSURE: 400800 -12033.8 -92.1852 271.034 -92.1852 -12558.1 -212.076 261.339 -202.621 -13560.9 GPRESSURE: 400800 76.8243 -242.201 147.32 -203.204 44.7345 17.6703 156.58 -125.914 -1447.58 PRESSAVG: 400800 517.726 -120.29 -39.7284 -120.29 671.102 76.2887 -50.108 86.7938 -1314.99 GPRESSAVG: 400800 514.648 -124.805 -44.546 -123.567 678.466 78.2888 -51.642 93.3877 -1312.21 ENERGY: 400800 6361.2172 12149.9314 4995.7050 240.7195 -112958.0217 904.1503 2.0795 0.0000 35307.7868 -52996.4319 309.3449 -88304.2187 -52803.3267 309.1449 -12717.5957 -442.0069 456635.8997 -42.0552 -39.6986 SMD 400900 -7.80343 -13.5353 2.03327 0 0 -230.764 PRESSURE: 400900 -11121.7 -143.842 -318.065 -143.842 -11207.9 -100.14 -320.72 -99.8218 -13504.3 GPRESSURE: 400900 1255.65 -190.721 -306.423 -6.09778 839.096 106.617 -255.82 248.452 -1291.58 PRESSAVG: 400900 555.104 -88.3095 -59.8369 -88.3095 747.174 124.338 -66.8282 129.706 -1300.78 GPRESSAVG: 400900 560.934 -90.7981 -57.3072 -74.2703 746.306 133.049 -70.7409 136.364 -1307.44 ENERGY: 400900 6365.7046 12206.5166 5013.9412 260.0473 -113269.3727 1220.5560 1.6650 0.0000 35163.2923 -53037.6496 308.0789 -88200.9419 -52857.3820 309.1068 -11944.6497 267.7215 455514.8348 0.4979 -0.0656 SMD 401000 -8.19373 -13.7195 2.19814 0 0 -288.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 401000 -11854.5 -357.973 -290.766 -357.973 -12027.4 -125.421 -295.75 -114.848 -13899.1 GPRESSURE: 401000 377.547 -140.811 -73.655 -378.452 195.359 122.824 -174.429 65.8882 -1506.18 PRESSAVG: 401000 631.699 -89.082 -83.5854 -89.082 721.77 82.882 -90.4815 95.6488 -1317.68 GPRESSAVG: 401000 640.153 -76.148 -88.6101 -100.603 710.442 83.0943 -86.5518 80.2668 -1315.46 TIMING: 401000 CPU: 9145.2, 0.022689/step Wall: 9145.2, 0.022689/step, 35.2876 hours remaining, 175.964844 MB of memory 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 6419.6165 12137.2407 5021.3122 247.4631 -113077.5244 921.4812 1.5745 0.0000 35247.7052 -53081.1310 308.8185 -88328.8362 -52895.8645 309.4762 -12593.6685 -311.0907 456121.2476 11.9294 11.7118 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 -7.89327 -13.39 2.01088 0 0 -223.679 PRESSURE: 401100 -11776.4 204.495 -290.752 204.495 -11706 -223.777 -295.448 -217.043 -14064.3 GPRESSURE: 401100 171.966 30.3146 -17.6977 15.6057 535.866 51.3435 -157.195 117.353 -1717.48 PRESSAVG: 401100 655.262 -105.393 -5.94823 -105.393 680.988 75.4664 -8.82296 79.0236 -1281.97 GPRESSAVG: 401100 642.228 -111.575 -2.71638 -109.847 687.393 62.642 -12.8559 92.9905 -1276.06 ENERGY: 401100 6435.6008 12205.1924 4991.0082 255.3325 -113123.7558 1018.0463 2.6368 0.0000 35074.0222 -53141.9166 307.2968 -88215.9388 -52955.0322 308.3655 -12515.5687 -336.5495 457058.4738 18.0924 17.8547 SMD 401200 -7.75674 -13.5034 1.99595 0 0 -218.841 PRESSURE: 401200 -11411.7 -501.178 -374.728 -501.178 -11449.7 -457.846 -372.627 -466.152 -14208.8 GPRESSURE: 401200 718.824 -491.294 -269.556 -333.416 636.061 -241.772 -229.782 -201.256 -1714.77 PRESSAVG: 401200 620.188 -200.715 -80.3681 -200.715 682.659 -26.2321 -85.3314 -23.592 -1297.6 GPRESSAVG: 401200 615.888 -205.544 -75.9387 -206.751 689.349 -15.787 -84.3554 -25.5678 -1303.9 ENERGY: 401200 6392.5191 12253.7985 4996.4847 242.7346 -113457.5966 1154.4632 4.9338 0.0000 35258.2358 -53154.4269 308.9107 -88412.6627 -52961.6744 308.6620 -12356.7468 -119.9629 455039.4119 1.7475 0.4460 SMD 401300 -8.04936 -13.3216 2.02588 0 0 -229.587 PRESSURE: 401300 -11847.7 -62.2849 -60.4575 -62.2849 -11334.4 103.865 -60.2306 96.3635 -13931.6 GPRESSURE: 401300 -25.8208 -156.84 25.0207 136.96 606.782 114.001 -145.702 48.4227 -1652.09 PRESSAVG: 401300 569.336 -172.076 -16.9313 -172.076 802.632 52.6808 -15.2864 43.44 -1369.48 GPRESSAVG: 401300 581.986 -159.076 -21.0167 -155.587 790.77 50.6006 -15.3824 36.4361 -1367.29 ENERGY: 401300 6415.8850 12267.3891 5016.4323 250.1042 -113597.9105 1368.3673 2.8380 0.0000 35199.5541 -53077.3404 308.3966 -88276.8945 -52895.5933 309.1979 -12371.2382 -357.0432 454824.5210 0.8282 1.8218 SMD 401400 -7.43406 -13.1825 1.77785 0 0 -143.77 PRESSURE: 401400 -11462.8 165.248 132.022 165.248 -11448.9 -101.123 148.083 -109.652 -13721.7 GPRESSURE: 401400 689.868 -2.03434 145.125 80.2335 577.484 51.0815 42.7829 -115.705 -1429.19 PRESSAVG: 401400 702.513 -93.0272 -95.0402 -93.0272 693.772 84.1543 -89.7225 75.2593 -1430.76 GPRESSAVG: 401400 699.245 -96.1427 -95.7235 -90.5306 693.163 78.5425 -98.397 82.7289 -1425.95 ENERGY: 401400 6413.4914 12232.3608 5001.3193 244.3918 -113251.0338 982.9097 1.2257 0.0000 35278.9759 -53096.3593 309.0924 -88375.3352 -52911.5061 309.7026 -12211.1344 -53.9470 455915.3713 -11.4926 -11.1815 SMD 401500 -7.69209 -12.9623 2.18351 0 0 -285.041 PRESSURE: 401500 -12008.2 46.6255 65.1069 46.6255 -11234.1 23.9625 73.6887 13.7689 -13309.3 GPRESSURE: 401500 403.229 -145.975 31.3404 -206.928 909.682 96.073 -111.21 -54.714 -1298.18 PRESSAVG: 401500 651.246 -95.5521 0.187602 -95.5521 629.094 -102.187 9.9172 -110.251 -1251.97 GPRESSAVG: 401500 642.902 -100.31 -5.36929 -110.415 637.068 -91.5819 20.2573 -110.748 -1253.42 ENERGY: 401500 6329.4021 12134.6817 4943.1398 246.9089 -113414.5192 1352.7114 1.7591 0.0000 35349.0556 -53056.8607 309.7064 -88405.9163 -52867.4748 309.6137 -12183.8839 4.9093 455839.0912 9.4568 8.8511 SMD 401600 -8.16772 -13.0435 2.17145 0 0 -281.199 PRESSURE: 401600 -11655.3 -109.687 263.763 -109.687 -11125.3 -54.2725 266.618 -61.4448 -13133.5 GPRESSURE: 401600 565.486 -107.526 210.444 -257.527 877.191 -10.6296 128.399 8.06451 -1180.7 PRESSAVG: 401600 513.922 -201.367 88.0274 -201.367 717.679 -30.6669 90.7955 -39.3135 -1321.08 GPRESSAVG: 401600 516.93 -205.186 93.7495 -191.337 719.306 -45.8719 92.1156 -34.3642 -1330.78 ENERGY: 401600 6420.3322 12289.9747 4989.3094 237.8119 -113229.3782 1344.1288 3.1714 0.0000 34866.9899 -53077.6598 305.4829 -87944.6498 -52900.5568 308.0189 -11971.3924 87.3256 456255.1344 -29.8277 -31.5144 SMD 401700 -8.17769 -13.2288 2.05915 0 0 -242.532 PRESSURE: 401700 -11301.9 -116.179 232.651 -116.179 -11475.3 -40.3658 230.605 -40.5213 -14036.8 GPRESSURE: 401700 702.327 -82.4844 234.355 -214.988 674.61 197.607 200.58 53.4864 -1814.4 PRESSAVG: 401700 615.881 -145.573 53.0199 -145.573 693.957 -5.50268 54.4214 -10.3244 -1301.7 GPRESSAVG: 401700 618.954 -144.753 57.6533 -143.758 698.797 -2.51227 50.9391 -19.2933 -1300.67 ENERGY: 401700 6443.8714 12238.0863 5013.7304 250.1859 -113251.8569 1196.8607 2.6013 0.0000 35056.0370 -53050.4838 307.1392 -88106.5207 -52862.9426 308.0977 -12271.3367 -145.8202 455681.5803 2.7130 5.6950 SMD 401800 -7.84349 -13.03 2.00618 0 0 -224.481 PRESSURE: 401800 -10728.4 -27.0462 -160.399 -27.0462 -11431.8 3.88446 -159.238 -5.40299 -13480.5 GPRESSURE: 401800 865.013 -11.527 -165.331 -65.6384 715.154 65.4635 -85.9182 -31.8698 -1349.47 PRESSAVG: 401800 539.682 -141.481 63.6885 -141.481 765.498 -21.1976 64.2633 -25.4468 -1311.73 GPRESSAVG: 401800 534.778 -134.27 54.2436 -134.115 770.939 -20.8986 70.1441 -20.177 -1315.85 ENERGY: 401800 6377.7817 12256.1304 4988.3693 229.4950 -113289.0988 1095.7592 2.5752 0.0000 35270.4434 -53068.5448 309.0177 -88338.9882 -52883.3713 309.5417 -11880.2287 76.8987 455199.1399 -2.1820 -3.3789 SMD 401900 -7.78276 -13.3995 1.71022 0 0 -122.013 PRESSURE: 401900 -11818.2 -434.421 23.5388 -434.421 -11260.7 -206.479 21.338 -217.85 -13531.1 GPRESSURE: 401900 309.227 -316.3 156.139 -459.389 797.571 -104.953 2.34065 -192.622 -1261.4 PRESSAVG: 401900 598.873 -226.875 -17.084 -226.875 667.297 -1.63663 -16.2874 -8.96762 -1185.55 GPRESSAVG: 401900 608.715 -224.308 -10.6311 -232.959 665.867 7.65599 -34.4836 -28.5656 -1177.6 ENERGY: 401900 6402.8770 12157.5112 5028.5422 257.7733 -113365.5331 1283.4264 1.2873 0.0000 35225.0380 -53009.0777 308.6199 -88234.1158 -52822.0186 309.0976 -12203.3098 -51.5330 455524.3042 26.8727 32.3284 SMD 402000 -8.00624 -12.7731 2.02854 0 0 -232.943 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 402000 -11542 -262.232 -387.877 -262.232 -11519.1 -142.849 -388.384 -159.762 -13539.3 GPRESSURE: 402000 697.626 -88.2893 -250.262 -243.676 837.791 3.9802 -240.321 70.9652 -1366.79 PRESSAVG: 402000 514.694 -147.182 -111.854 -147.182 691.875 -44.1039 -113.933 -62.9692 -1215.78 GPRESSAVG: 402000 517.847 -158.623 -104.81 -155.156 687.93 -39.4417 -102.161 -52.4526 -1211.13 TIMING: 402000 CPU: 9167.96, 0.0227655/step Wall: 9167.96, 0.0227655/step, 35.4004 hours remaining, 175.964844 MB of memory 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 6405.1544 12295.9678 4999.4589 241.3099 -113322.7980 1212.2166 1.8787 0.0000 35245.5632 -52921.2484 308.7997 -88166.8116 -52747.4552 309.4361 -12200.1485 56.2101 455270.1767 -3.0687 -1.7857 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 -7.52815 -13.3441 2.1014 0 0 -258.599 PRESSURE: 402100 -12560 -164.533 -65.6402 -164.533 -11988.1 -293.411 -58.0906 -308.298 -13078.7 GPRESSURE: 402100 273.172 -196.896 75.8847 64.7185 658.471 -229.002 50.41 -209.419 -970.243 PRESSAVG: 402100 559.272 -205.922 -72.795 -205.922 663.24 23.4947 -70.5179 11.5877 -1238.43 GPRESSAVG: 402100 554.423 -208.567 -74.3948 -193.326 665.719 16.987 -68.4013 6.92628 -1245.26 ENERGY: 402100 6410.7958 12167.5440 4951.8304 262.2928 -113294.7207 1206.8828 1.4988 0.0000 35207.3514 -53086.5247 308.4649 -88293.8761 -52911.4768 309.2765 -12542.2797 -12.8664 455695.2140 -5.3063 -8.3713 SMD 402200 -7.63718 -12.4255 1.88242 0 0 -182.877 PRESSURE: 402200 -11926.5 -288.387 -33.7061 -288.387 -11757 -136.673 -35.9856 -132.895 -13837.5 GPRESSURE: 402200 404.586 -237.116 -68.8875 -229.475 562.111 -67.2735 -142.559 61.2269 -1641.01 PRESSAVG: 402200 465.587 -93.8188 -26.9738 -93.8188 650.892 -17.33 -31.0351 -18.2234 -1208.89 GPRESSAVG: 402200 462.121 -85.1966 -34.5935 -103.141 647.722 -7.1823 -25.6318 -21.9017 -1209.72 ENERGY: 402200 6383.4472 12231.0770 4961.6040 239.9073 -113287.9567 1203.8311 3.4396 0.0000 35227.1854 -53037.4651 308.6387 -88264.6505 -52850.2069 309.0588 -12507.0348 -224.7702 455431.5414 -30.8025 -33.2917 SMD 402300 -7.64281 -13.057 1.82136 0 0 -162.012 PRESSURE: 402300 -11734.1 6.3035 -311.591 6.3035 -11833.5 -262.006 -306.038 -261.878 -13211.3 GPRESSURE: 402300 714.591 -216.301 -334.337 -37.1585 486.895 -28.3461 -54.5864 19.5761 -1150.59 PRESSAVG: 402300 553.715 -23.4565 -68.3883 -23.4565 629.715 88.5825 -68.1731 89.0976 -1166.35 GPRESSAVG: 402300 551.241 -18.4643 -66.4856 -25.9572 629.39 73.5888 -74.1358 96.0528 -1166.31 ENERGY: 402300 6462.6436 12141.6219 5000.4279 247.5227 -112981.0772 969.9528 3.1697 0.0000 35145.5429 -53010.1958 307.9234 -88155.7387 -52826.6689 308.6146 -12259.6303 16.9643 456400.7294 5.6944 4.7721 SMD 402400 -7.62616 -12.9408 1.87659 0 0 -181.546 PRESSURE: 402400 -11671.2 -287.526 -71.8918 -287.526 -11499.7 -154.71 -69.857 -144.699 -13503.3 GPRESSURE: 402400 788.908 -176.121 -123.243 -179.205 728.901 -57.3618 125.199 50.524 -1439.98 PRESSAVG: 402400 628.954 -132.961 8.4515 -132.961 589.397 6.92407 14.6721 9.62519 -1242.27 GPRESSAVG: 402400 634.202 -120.763 -0.0169878 -128.571 584.096 10.8956 22.4079 12.5359 -1245.66 ENERGY: 402400 6452.3121 12087.9156 4973.6056 243.3828 -113231.6511 1282.3760 1.1109 0.0000 35178.1377 -53012.8103 308.2090 -88190.9480 -52829.4242 307.8938 -12224.7584 25.9444 456180.7771 -7.9716 -9.1194 SMD 402500 -7.80612 -12.5563 2.22914 0 0 -304.365 PRESSURE: 402500 -11294.4 61.5184 -35.5407 61.5184 -11323.4 353.392 -39.3261 355.581 -13496 GPRESSURE: 402500 844.229 -76.4451 -93.8102 -85.9237 600.231 308.912 -11.7958 97.8335 -1519.18 PRESSAVG: 402500 600.828 -139.456 -30.0769 -139.456 525.386 125.653 -26.6919 131.357 -1177.56 GPRESSAVG: 402500 596.999 -153.915 -11.78 -131.667 523.407 125.687 -41.0276 125.891 -1173.18 ENERGY: 402500 6319.4879 12131.3335 4995.8755 229.9729 -113124.2325 1063.9935 0.6681 0.0000 35370.3209 -53012.5803 309.8928 -88382.9012 -52828.4582 309.4637 -12037.9067 -24.9060 455072.4569 -17.1164 -17.5920 SMD 402600 -8.34606 -13.1293 2.19801 0 0 -293.901 PRESSURE: 402600 -11630.7 -429.35 -456.619 -429.35 -11100.2 491.041 -463.505 495.691 -13196.9 GPRESSURE: 402600 720.042 -412.411 -472.453 -266.04 1024.57 340.015 -374.365 355.742 -879.23 PRESSAVG: 402600 587.238 -174.766 -46.5181 -174.766 646.373 118.914 -53.1174 123.324 -1248.47 GPRESSAVG: 402600 589.328 -186.821 -53.897 -176.311 647.046 108.876 -48.2201 120.23 -1244.04 ENERGY: 402600 6407.9904 12266.4779 5008.7393 246.7940 -113446.3885 1286.4965 0.9715 0.0000 35282.7023 -52946.2166 309.1251 -88228.9189 -52758.4375 309.4289 -11975.9312 288.4615 453657.6760 -4.9544 -2.5552 SMD 402700 -8.15872 -12.7571 2.47681 0 0 -391.101 PRESSURE: 402700 -11886.3 -593.217 -85.025 -593.217 -12044.6 126.573 -84.6366 130.278 -14359.6 GPRESSURE: 402700 273.03 -218.943 -58.3189 -356.979 201.973 186.191 -94.59 77.9963 -2026.41 PRESSAVG: 402700 502.999 -199.76 -151.634 -199.76 700.165 14.4277 -153.74 16.3269 -1222.57 GPRESSAVG: 402700 503.983 -191.088 -155.63 -203.72 708.011 29.1087 -150.632 20.0661 -1221.61 ENERGY: 402700 6381.7728 12284.2628 5052.1438 248.6436 -113166.7106 999.5991 1.8087 0.0000 35162.7385 -53035.7415 308.0740 -88198.4799 -52849.4521 309.5619 -12763.4813 -517.1351 454298.0571 -6.4671 -3.2069 SMD 402800 -7.74171 -13.2423 2.43709 0 0 -377.649 PRESSURE: 402800 -11274.7 -85.596 -163.908 -85.596 -11432 69.8941 -165.102 75.6483 -13011.8 GPRESSURE: 402800 1044.13 -59.4811 -6.61313 -63.4768 963.588 208.076 -64.0518 139.593 -652.615 PRESSAVG: 402800 589.473 -168.281 -32.261 -168.281 712.02 75.2295 -31.2722 80.5654 -1280.1 GPRESSAVG: 402800 584.544 -163.785 -28.2929 -157.821 711.009 72.944 -24.8257 85.4072 -1285.77 ENERGY: 402800 6346.9198 12155.1908 5051.0553 252.3378 -113608.6202 1400.0758 1.0142 0.0000 35280.1438 -53121.8826 309.1027 -88402.0264 -52935.7901 309.2938 -11906.1823 451.7002 454274.0713 7.1314 3.2615 SMD 402900 -7.63224 -13.2107 2.59627 0 0 -433.294 PRESSURE: 402900 -11545.1 -45.3721 -32.3926 -45.3721 -12065.4 271.339 -37.8279 281.43 -13443.2 GPRESSURE: 402900 660.398 -88.9188 -39.5766 -173.484 438.342 319.082 48.8706 348.277 -1231.99 PRESSAVG: 402900 682.227 -177.795 -45.951 -177.795 615.104 149.764 -46.6668 153.682 -1255.07 GPRESSAVG: 402900 680.14 -183.163 -45.2807 -179.002 617.665 152.121 -58.3691 148.816 -1251.95 ENERGY: 402900 6458.8047 12098.4322 5097.5564 243.4545 -113705.8884 1288.5364 2.1608 0.0000 35390.9495 -53125.9938 310.0735 -88516.9433 -52939.0038 309.3435 -12351.2230 -44.4152 454136.2534 14.0884 15.2846 SMD 403000 -7.96917 -13.077 2.56677 0 0 -423.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 403000 -12138.3 -64.7847 -233.223 -64.7847 -12047.2 493.165 -233.359 505.078 -13548 GPRESSURE: 403000 157.25 -236.887 -150.476 9.40987 320.596 294.71 -46.9629 420.456 -1487.8 PRESSAVG: 403000 472.573 -186.818 -92.9115 -186.818 666.219 95.5214 -96.9721 105.895 -1083.2 GPRESSAVG: 403000 478.16 -182.267 -95.6993 -200.54 659.182 82.0539 -94.0306 115.519 -1088.35 TIMING: 403000 CPU: 9190.74, 0.022775/step Wall: 9190.74, 0.022775/step, 35.4088 hours remaining, 175.964844 MB of memory 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 6452.4499 12296.0999 5063.8715 240.8307 -113459.5980 1260.6298 1.7281 0.0000 34968.0115 -53175.9766 306.3680 -88143.9881 -52990.7519 309.0967 -12577.8484 -336.6497 455371.2585 18.5298 16.3304 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 -7.97565 -13.1923 2.76198 0 0 -491.556 PRESSURE: 403100 -11683.8 309.368 26.5759 309.368 -11397.2 262.097 25.0711 270.873 -12899.5 GPRESSURE: 403100 622.425 151.189 139.042 160.729 924.395 132.789 35.1179 223.341 -797.656 PRESSAVG: 403100 508.834 -148.905 80.963 -148.905 646.739 136.797 79.5908 147.865 -1122.18 GPRESSAVG: 403100 511.467 -146.777 85.4523 -146.314 648.135 145.62 73.367 138.919 -1122.45 ENERGY: 403100 6368.1952 12112.3914 5006.1919 245.2058 -113489.2955 1370.4543 3.3962 0.0000 35324.6659 -53058.7949 309.4928 -88383.4608 -52875.4846 309.4728 -11993.5168 249.7211 454080.2166 11.1306 12.3856 SMD 403200 -7.46109 -13.1233 2.81425 0 0 -510.063 PRESSURE: 403200 -11848.4 -94.1932 231.774 -94.1932 -12177.5 139.648 234.34 139.548 -13509.1 GPRESSURE: 403200 43.9224 33.813 266.222 -177.083 80.3683 166.505 278.327 57.2187 -1622.88 PRESSAVG: 403200 491.566 -54.6013 123.056 -54.6013 592.322 -24.2008 125.69 -20.2242 -1054.07 GPRESSAVG: 403200 493.954 -59.2797 114.565 -50.7739 596.476 -26.0273 126.574 -8.0519 -1056.68 ENERGY: 403200 6404.4492 12265.4874 5011.4717 237.8254 -113263.0357 1114.4213 3.2402 0.0000 35236.7682 -52989.3723 308.7226 -88226.1405 -52810.8687 309.8506 -12511.6788 -499.5287 455425.3921 9.9394 11.2491 SMD 403300 -7.66302 -13.3667 1.88779 0 0 -188.561 PRESSURE: 403300 -11216.8 7.45717 -56.2409 7.45716 -10825.7 5.84719 -49.839 6.86636 -12314.6 GPRESSURE: 403300 1084.43 76.7508 -184.797 17.078 1680.09 161.259 33.7552 -58.7924 -341.901 PRESSAVG: 403300 425.708 -108.895 37.5402 -108.895 511.41 91.853 41.9541 92.1849 -1112.14 GPRESSAVG: 403300 429.877 -116.458 32.1795 -104.492 517.581 95.0268 41.2434 91.5562 -1115.84 ENERGY: 403300 6252.4283 12225.8415 4985.0874 249.7449 -113448.8393 1331.1114 3.0128 0.0000 35371.5177 -53030.0953 309.9032 -88401.6130 -52845.2821 308.8904 -11452.3478 807.5392 454547.3486 -58.3410 -56.1273 SMD 403400 -7.76947 -13.0666 2.45501 0 0 -385.961 PRESSURE: 403400 -12054.1 -66.3538 -156.617 -66.3538 -12261.8 242.225 -153.689 251.671 -13519.2 GPRESSURE: 403400 364.916 -141.412 -30.9914 -83.4601 219.287 212.022 -146.884 241.847 -1587 PRESSAVG: 403400 565.264 -60.8229 4.1443 -60.8229 606.477 117.264 7.60844 124.903 -1103.73 GPRESSAVG: 403400 565.066 -45.1782 12.6065 -61.8554 593.914 116.523 8.07289 109.213 -1100.75 ENERGY: 403400 6390.3461 12167.5365 4994.9644 260.0465 -113108.8497 1090.0578 1.5409 0.0000 35159.9516 -53044.4057 308.0496 -88204.3574 -52860.6853 308.6447 -12611.7068 -334.2645 455984.6831 22.6696 19.4109 SMD 403500 -7.52837 -13.0495 2.35456 0 0 -351.41 PRESSURE: 403500 -11467 -139.165 109.548 -139.165 -12298.7 -255.98 110.797 -252.597 -13393.2 GPRESSURE: 403500 814.315 -259.635 97.465 -190.085 400.837 -240.532 251.444 -202.033 -1464.51 PRESSAVG: 403500 641.816 -150.751 30.1628 -150.751 573.149 82.8158 32.4289 86.1311 -1168.42 GPRESSAVG: 403500 633.507 -155.909 24.5445 -149.572 579.216 80.8733 36.201 92.3427 -1164.96 ENERGY: 403500 6356.8605 12141.1182 5010.4430 249.9844 -113305.3379 1190.5824 0.7412 0.0000 35284.9446 -53070.6636 309.1447 -88355.6082 -52884.0372 309.3601 -12386.3326 -83.1202 454797.0265 15.5149 15.9218 SMD 403600 -8.03103 -13.4366 2.26105 0 0 -319.275 PRESSURE: 403600 -11771.7 -88.6995 201.305 -88.6995 -10914.2 238.554 206.188 238.647 -13066.4 GPRESSURE: 403600 368.728 4.36141 153.86 -75.6089 946.493 146.914 181.629 -17.0236 -1187.38 PRESSAVG: 403600 618.975 -89.0634 57.6719 -89.0634 611.23 111.706 62.2565 111.368 -1137.14 GPRESSAVG: 403600 620.232 -93.1352 61.9073 -95.2546 602.724 115.865 52.5995 110.18 -1144.31 ENERGY: 403600 6290.0881 12196.9095 4972.1526 248.5790 -113102.7356 1002.9415 0.9673 0.0000 35322.0875 -53069.0100 309.4702 -88391.0976 -52882.7398 309.4067 -11917.4180 42.6133 456226.1410 31.0202 26.2153 SMD 403700 -7.55872 -13.4594 1.68936 0 0 -121.02 PRESSURE: 403700 -11608.2 24.142 3.60826 24.142 -11880.6 283.233 12.5218 269.366 -13644.6 GPRESSURE: 403700 638.275 -72.5254 -33.5424 -89.2875 279.139 302.076 -51.4743 321.535 -1528.24 PRESSAVG: 403700 579.791 -74.5132 -6.04852 -74.5132 575.788 201.844 -0.226686 197.83 -1251.83 GPRESSAVG: 403700 579.64 -67.3255 0.709145 -70.5542 573.685 198.904 -4.89674 204.878 -1240.47 ENERGY: 403700 6389.8323 12147.2530 4989.4901 244.6292 -113778.5630 1527.0895 1.4200 0.0000 35311.8774 -53166.9715 309.3807 -88478.8488 -52978.4075 308.4510 -12377.8203 -203.6083 455127.8661 -32.0843 -29.0493 SMD 403800 -7.73737 -13.4366 1.51969 0 0 -62.424 PRESSURE: 403800 -10996.7 125.904 -9.38335 125.904 -11351.6 667.535 3.25837 671.073 -13247.5 GPRESSURE: 403800 1025.69 34.434 -161.412 96.6041 781.796 471.155 43.157 486.141 -1078.88 PRESSAVG: 403800 676.499 -89.9801 -91.6079 -89.9801 584.726 214.502 -82.7283 211.693 -1182.4 GPRESSAVG: 403800 676.07 -98.2498 -95.2347 -97.9366 597.63 210.191 -75.9792 211.683 -1180.64 ENERGY: 403800 6370.2609 12195.6760 4984.6602 244.8093 -113259.0571 1270.3900 2.3439 0.0000 34965.8752 -53225.0417 306.3493 -88190.9169 -53046.4883 308.4975 -11865.2652 242.8686 455935.2974 26.2757 31.0195 SMD 403900 -7.46074 -13.1731 1.58397 0 0 -85.1002 PRESSURE: 403900 -11699.2 -134.327 -322.077 -134.327 -11076 253.941 -309.481 253.969 -13268.3 GPRESSURE: 403900 570.298 -30.1655 -427.252 -200.921 862.703 161.318 -184.848 399.687 -1197.34 PRESSAVG: 403900 638.987 -75.1709 -170.093 -75.1709 520.657 128.423 -152.339 126.258 -1173.97 GPRESSAVG: 403900 642.661 -74.5496 -170.698 -72.5711 517.147 137.721 -149.738 113.988 -1182.4 ENERGY: 403900 6388.6464 12168.2414 5000.8853 237.8980 -113308.4490 1186.5842 1.9479 0.0000 35213.5324 -53110.7135 308.5191 -88324.2459 -52926.1659 308.5232 -12014.4787 78.5547 454829.8906 -4.7769 -7.5302 SMD 404000 -7.43933 -13.1001 1.41189 0 0 -25.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 404000 -11712.1 102.662 117.295 102.662 -11628.9 112.492 124.476 117.633 -13474.7 GPRESSURE: 404000 759.237 -127.972 62.4763 -102.873 612.852 22.7124 19.5968 -14.2468 -1350.43 PRESSAVG: 404000 700.167 -124.309 -82.1786 -124.309 619.283 217.683 -73.3053 218.293 -1262.88 GPRESSAVG: 404000 705.018 -122.48 -88.8521 -114.05 615.206 207.651 -58.5272 222.962 -1261.01 TIMING: 404000 CPU: 9213.53, 0.0227898/step Wall: 9213.53, 0.0227898/step, 35.4255 hours remaining, 175.964844 MB of memory 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 6424.9058 12113.7970 5017.8506 246.0147 -113179.5131 1093.3408 2.1737 0.0000 35118.4053 -53163.0251 307.6856 -88281.4305 -52984.7429 308.8594 -12271.8861 7.2210 454199.1844 18.8564 19.7371 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 -7.10385 -12.9302 1.39335 0 0 -19.5744 PRESSURE: 404100 -10790.2 -239.299 75.2468 -239.299 -11531.6 -10.2682 86.6003 -14.5333 -13084.2 GPRESSURE: 404100 1259.58 -366.519 28.6589 -327.738 821.967 64.436 244.733 -100.35 -909.803 PRESSAVG: 404100 605.795 -26.5557 -62.0105 -26.5557 505.498 12.2707 -50.6128 13.5963 -1217.49 GPRESSAVG: 404100 603.487 -32.3779 -58.2005 -28.7387 509.132 9.78813 -71.583 17.6549 -1207.63 ENERGY: 404100 6362.3015 12109.4794 5014.7595 240.8842 -113206.6595 1124.9879 1.8608 0.0000 35189.4813 -53162.9049 308.3083 -88352.3862 -52979.2530 308.9384 -11801.9783 390.5800 453623.9897 -35.3982 -31.6699 SMD 404200 -7.38377 -13.2062 1.6861 0 0 -121.624 PRESSURE: 404200 -11473.6 -30.0114 186.944 -30.0114 -11477.6 265.588 195.39 266.357 -13552.7 GPRESSURE: 404200 424.698 -44.7516 163.588 -137.359 751.829 -23.2804 162.922 89.8169 -1552.02 PRESSAVG: 404200 668.705 61.1845 -36.551 61.1845 529.627 90.0912 -29.6253 91.0208 -1195.27 GPRESSAVG: 404200 662.215 67.6192 -40.2166 55.8493 533.596 89.3062 -12.2417 87.5004 -1202.05 ENERGY: 404200 6378.0008 12139.8539 5001.9007 259.9976 -112822.2411 877.7271 2.3359 0.0000 34917.4558 -53244.9692 305.9250 -88162.4250 -53064.6739 308.2651 -12167.9592 -125.1634 455267.6732 1.0222 -2.0803 LDB: ============= START OF LOAD BALANCING ============== 9226.77 LDB: ============== END OF LOAD BALANCING =============== 9226.77 SMD 404300 -7.65862 -13.3748 1.84906 0 0 -178.583 PRESSURE: 404300 -11936.6 359.778 -388.096 359.778 -11504.7 -56.1832 -386.755 -53.8822 -13424.3 GPRESSURE: 404300 439.966 241.167 -428.094 234.616 713.02 -185.616 -201.381 -180.563 -1296.1 PRESSAVG: 404300 625.616 -36.4148 -6.00636 -36.4148 662.386 128.506 -0.317261 131.94 -1188.91 GPRESSAVG: 404300 623.626 -29.6161 2.36172 -41.2154 661.538 133.928 -4.72723 133.765 -1181.31 ENERGY: 404300 6428.4157 12121.3936 5016.7562 248.6275 -113342.1944 1354.3210 1.6853 0.0000 35023.3194 -53147.6756 306.8525 -88170.9950 -52967.5199 307.9760 -12288.4971 -47.7051 456016.9650 33.0315 34.6190 LDB: ============= START OF LOAD BALANCING ============== 9229.07 LDB: TIME 9229.07 LOAD: AVG 1.56708 MAX 1.61926 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28681 LDB: TIME 9229.07 LOAD: AVG 1.56708 MAX 1.61926 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28681 LDB: ============== END OF LOAD BALANCING =============== 9229.07 SMD 404400 -7.3607 -13.2713 1.74805 0 0 -143.839 PRESSURE: 404400 -11675.5 -110.245 321.294 -110.245 -11967.6 100.104 325.04 100.638 -13494.6 GPRESSURE: 404400 575.733 -5.09853 165.56 -53.2416 691.872 128.159 167.994 207.17 -1484.18 PRESSAVG: 404400 574.149 -66.2356 0.00399443 -66.2356 548.333 -13.0959 6.57764 -13.4664 -1159.4 GPRESSAVG: 404400 590.692 -82.5204 -3.42515 -52.8428 553.142 -7.4796 -4.25147 -15.9072 -1167.98 ENERGY: 404400 6279.9640 12156.4488 5051.2488 270.7436 -113291.5443 1201.7890 1.3004 0.0000 35190.6643 -53139.3853 308.3187 -88330.0496 -52954.2456 308.1550 -12379.2429 -72.1926 455194.8472 -12.3057 -8.0499 SMD 404500 -7.73664 -13.4798 2.07876 0 0 -259.074 PRESSURE: 404500 -11721.8 -511.421 316.864 -511.421 -11425.5 352.626 315.983 360.994 -13214 GPRESSURE: 404500 658.938 -474.354 305.026 -396.279 945.861 400.493 193.966 363.946 -1175.54 PRESSAVG: 404500 614.029 -90.965 75.0677 -90.965 593.623 8.86606 80.2556 11.9132 -1207.06 GPRESSAVG: 404500 604.066 -72.2884 74.8216 -99.2499 581.43 12.5385 76.4994 18.4156 -1212.26 ENERGY: 404500 6353.3352 12084.6303 5031.2408 251.5657 -113092.9801 1184.8229 1.7703 0.0000 35038.3302 -53147.2846 306.9841 -88185.6148 -52961.8981 308.1481 -12120.4354 143.0861 456057.1411 0.1980 -8.9203 SMD 404600 -7.51853 -13.4987 1.71611 0 0 -133.437 PRESSURE: 404600 -11882 -464.029 476.385 -464.029 -11320.1 -68.1914 486.026 -62.03 -13615.1 GPRESSURE: 404600 668.762 -423.759 262.888 -352.438 1133.24 78.3279 329.013 100.135 -1378.09 PRESSAVG: 404600 490.477 -82.4602 171.895 -82.4602 715.197 82.9359 173.792 90.7577 -1222.34 GPRESSAVG: 404600 487.651 -95.7542 174.178 -86.3738 712.947 67.9636 182.87 88.7217 -1221.83 ENERGY: 404600 6392.0732 12084.0380 5068.2429 254.0688 -113343.2786 1228.9931 3.0297 0.0000 35072.3683 -53240.4646 307.2823 -88312.8329 -53056.8731 308.1245 -12272.3815 141.3025 455806.1849 -5.5560 -7.0770 SMD 404700 -7.20276 -13.0275 1.63392 0 0 -105.232 PRESSURE: 404700 -11311.2 -343.685 507.128 -343.685 -10905.2 -46.7552 511.736 -42.8167 -12861.3 GPRESSURE: 404700 1040.9 -376.535 277.363 -525.199 1161.69 -50.7866 118.978 87.0621 -789.008 PRESSAVG: 404700 533.669 -128.489 64.3261 -128.489 652.312 23.9745 72.3644 29.2085 -1106.78 GPRESSAVG: 404700 542.714 -132.88 54.7033 -122.43 649.897 33.1134 73.759 22.5562 -1106.74 ENERGY: 404700 6294.6394 12065.5153 5066.3777 234.9129 -113293.2497 1202.6071 1.4709 0.0000 35173.4509 -53254.2755 308.1679 -88427.7264 -53071.5881 308.5508 -11692.5460 471.1939 455185.6331 26.4005 28.6240 SMD 404800 -7.46304 -13.3734 1.36295 0 0 -11.4455 PRESSURE: 404800 -11178.2 -40.4129 225.552 -40.4129 -10998.2 225.256 231.104 229.355 -12693.9 GPRESSURE: 404800 995.329 -327.719 197.221 -201.141 867.378 352.548 95.4655 241.554 -672.719 PRESSAVG: 404800 499.718 -90.8887 55.8715 -90.8887 645.728 -6.73888 62.5192 -9.44884 -1088.59 GPRESSAVG: 404800 490.658 -78.6307 65.9176 -90.4457 652.753 -2.09418 50.3107 -16.6677 -1092.76 ENERGY: 404800 6360.7243 12172.9398 4985.8612 254.3776 -113300.6768 1202.8239 0.9914 0.0000 34946.1612 -53376.7974 306.1765 -88322.9586 -53189.3520 308.0086 -11623.4533 396.6628 455103.1818 18.9535 16.8822 SMD 404900 -7.25996 -13.2022 1.61481 0 0 -99.2886 PRESSURE: 404900 -12295.1 -278.052 153.311 -278.052 -11427.2 -81.1928 160.176 -78.347 -13794.9 GPRESSURE: 404900 -354.68 -301.344 -20.4686 -275.036 340.162 -31.4657 90.2759 52.0356 -1735.48 PRESSAVG: 404900 476.789 -135.254 197.035 -135.254 724.886 18.7208 200.591 22.7545 -1197.24 GPRESSAVG: 404900 480.391 -133.187 199.333 -134.208 724.554 16.2089 201.65 35.0303 -1187.15 ENERGY: 404900 6381.7286 12160.5975 5035.7310 236.4503 -113307.6701 900.4024 1.2977 0.0000 35201.2477 -53390.2149 308.4114 -88591.4626 -53203.4391 308.6917 -12505.7095 -583.3315 455451.1327 1.4772 5.9309 SMD 405000 -7.42482 -13.2726 1.83291 0 0 -175.405 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 405000 -11543.6 -418.751 457.958 -418.751 -10963.2 -47.2584 466.589 -42.1936 -13626.7 GPRESSURE: 405000 563.039 -363.125 39.1788 -311.676 652.012 -107.729 163.891 -168.708 -1519.41 PRESSAVG: 405000 503.876 -161.045 144.408 -161.045 764.526 -57.9118 152.666 -55.2143 -1251.95 GPRESSAVG: 405000 504.889 -164.57 133.964 -157.341 763.214 -65.2255 165.076 -52.9566 -1241.91 TIMING: 405000 CPU: 9236.44, 0.0229158/step Wall: 9236.44, 0.0229158/step, 35.6149 hours remaining, 175.964844 MB of memory 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 6361.6612 12223.2732 5015.3754 248.3836 -113413.2371 1097.9129 0.8518 0.0000 35130.4461 -53335.3329 307.7911 -88465.7790 -53153.8589 308.2624 -12044.4996 -101.4544 454358.6780 5.4837 8.7327 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 -7.74475 -13.3851 1.84823 0 0 -181.073 PRESSURE: 405100 -11847.5 56.4976 231.289 56.4976 -11566.7 -17.5097 233.68 -19.432 -13637.9 GPRESSURE: 405100 547.402 233.75 32.0472 -38.6155 771.694 59.5545 235.163 55.1118 -1580.55 PRESSAVG: 405100 515.323 -50.0815 127.473 -50.0815 679.73 -34.075 132.982 -36.1833 -1260.7 GPRESSAVG: 405100 514.388 -47.5712 130.725 -46.9319 689.618 -46.4639 126.265 -44.6932 -1273.85 ENERGY: 405100 6366.7329 12191.5454 4973.7657 247.1234 -113461.1805 1232.8494 1.7733 0.0000 35138.1729 -53309.2172 307.8588 -88447.3902 -53123.6745 308.8974 -12350.7198 -87.1518 454355.6829 -21.8811 -23.2806 SMD 405200 -7.72181 -13.7205 1.42364 0 0 -33.9193 PRESSURE: 405200 -11861.7 -21.2637 0.498755 -21.2637 -12431.2 -123.996 8.2488 -133.027 -13950.2 GPRESSURE: 405200 406.386 -161.399 -33.1954 -278.334 270.753 -194.484 18.567 41.8572 -1624.93 PRESSAVG: 405200 562.031 -56.4114 51.0239 -56.4114 678.724 4.65893 51.311 -0.639292 -1264.04 GPRESSAVG: 405200 569.507 -64.5513 48.4355 -65.9017 672.683 25.2741 54.2986 6.10822 -1264.66 ENERGY: 405200 6445.8906 12103.6811 5008.5018 245.9408 -113332.1061 1082.1796 1.0384 0.0000 35081.4024 -53363.4714 307.3614 -88444.8737 -53174.5599 307.8396 -12747.6965 -315.9287 455877.9844 -7.7612 -7.4901 SMD 405300 -7.69324 -13.5176 1.40847 0 0 -28.9975 PRESSURE: 405300 -12086.3 -5.4384 95.8745 -5.4384 -11635.2 -41.9512 107.264 -42.3983 -13263.2 GPRESSURE: 405300 354.191 257.111 9.73289 42.2932 707.976 -12.8187 236.886 -53.0196 -686.456 PRESSAVG: 405300 654.019 -84.1685 59.1261 -84.1685 590.478 24.1559 68.6811 22.086 -1200.13 GPRESSAVG: 405300 647.612 -70.4241 62.0071 -86.082 585.641 19.213 71.925 21.7659 -1190.41 ENERGY: 405300 6445.9442 12025.3957 5042.9914 247.1514 -113423.1824 1313.5539 1.7257 0.0000 34924.8761 -53421.5440 305.9900 -88346.4201 -53238.4055 307.6429 -12328.2440 125.2368 455512.5845 14.7889 14.2814 SMD 405400 -7.75448 -13.5934 1.41096 0 0 -30.2109 PRESSURE: 405400 -12381.2 -136.029 -67.4157 -136.029 -11195 358.02 -53.7554 356.703 -12861.1 GPRESSURE: 405400 257.015 -5.95981 -214.965 -132.57 777.88 296.687 -183.897 146 -791.328 PRESSAVG: 405400 450.663 -106.315 70.5426 -106.315 658.909 -0.0932876 81.166 0.408004 -1121.86 GPRESSAVG: 405400 445.15 -111.346 73.7027 -101.436 662.741 -4.46876 89.4015 -6.00521 -1133.29 ENERGY: 405400 6282.3914 12189.8026 4981.1981 231.5318 -113803.5648 1504.8975 1.9821 0.0000 35205.0312 -53406.7302 308.4446 -88611.7614 -53214.5542 307.3143 -12145.7497 81.1891 455314.5793 -4.0950 -8.4658 SMD 405500 -7.87926 -13.5 1.6882 0 0 -126.87 PRESSURE: 405500 -11782 -119.483 437.901 -119.483 -10825.6 112.431 452.434 117.898 -12781.8 GPRESSURE: 405500 406.658 -205.027 244.414 -167.945 907.12 85.1359 317.005 85.842 -812.599 PRESSAVG: 405500 464.608 -111.844 97.4501 -111.844 734.631 25.0893 112.404 26.0254 -1185.94 GPRESSAVG: 405500 467.52 -115.197 92.9723 -107.976 721.641 24.0686 100.322 35.6985 -1182.2 ENERGY: 405500 6227.9835 12172.4641 4988.0353 224.3679 -113332.5150 1271.4236 1.8101 0.0000 35064.2274 -53382.2032 307.2110 -88446.4306 -53191.6104 307.4848 -11796.4459 167.0596 455176.8652 4.4339 2.3204 SMD 405600 -7.79817 -13.6184 1.75358 0 0 -149.928 PRESSURE: 405600 -11590.1 -136.943 181.152 -136.943 -10977.9 18.2363 195.744 20.0457 -13127.1 GPRESSURE: 405600 469.942 -56.9205 133.829 -107.88 1065.05 -146.627 160.988 -103.127 -1077.37 PRESSAVG: 405600 496.444 -97.3472 61.7643 -97.3472 732.084 -1.94618 78.1053 0.025394 -1221.58 GPRESSAVG: 405600 501.599 -91.799 71.7735 -99.3992 741.902 11.0244 82.0937 -2.73958 -1222.67 ENERGY: 405600 6466.6301 12122.3961 5001.7491 225.5464 -113591.0501 1246.1509 1.0424 0.0000 35211.6567 -53315.8785 308.5026 -88527.5351 -53131.9528 308.4347 -11898.3773 152.5395 455051.1867 2.3176 6.9435 SMD 405700 -7.97338 -13.7203 2.03257 0 0 -247.197 PRESSURE: 405700 -11762.4 -200.575 233.449 -200.575 -11639.1 486.929 249.582 497.91 -13334.7 GPRESSURE: 405700 373.395 -117.753 192.148 -228.819 569.946 131.988 196.803 253.778 -1027.97 PRESSAVG: 405700 496.326 -208.796 -3.8727 -208.796 757.644 -27.9219 14.094 -24.1988 -1295.71 GPRESSAVG: 405700 489.104 -215.758 -10.1925 -200.448 767.916 -40.0909 23.9409 -28.329 -1290.06 ENERGY: 405700 6513.6056 12125.0950 5065.8218 246.4748 -113819.6007 1461.4145 1.5486 0.0000 35067.6705 -53337.9699 307.2411 -88405.6404 -53159.0808 308.6176 -12245.3875 -28.2088 454994.0858 -13.9144 -11.0139 SMD 405800 -7.52397 -13.4147 1.82189 0 0 -174.354 PRESSURE: 405800 -11012.3 -248.968 -148.624 -248.968 -12353.9 42.8434 -126.313 54.0242 -13399.8 GPRESSURE: 405800 867.126 -245.304 -40.2777 -101.357 69.097 42.651 -75.4933 160.14 -1062.69 PRESSAVG: 405800 534.816 -182.985 4.9223 -182.985 761.568 -25.8781 27.5878 -14.3837 -1274.63 GPRESSAVG: 405800 533.596 -191.225 5.24022 -176.028 757.235 -24.4233 16.8914 -12.4731 -1273.27 ENERGY: 405800 6418.9369 12045.1078 5079.0344 248.4134 -113379.1551 1324.8216 2.0814 0.0000 34958.8491 -53301.9104 306.2877 -88260.7595 -53119.0541 308.1186 -12255.3390 -42.1563 454980.4869 7.2506 5.8530 SMD 405900 -7.80985 -13.6482 2.06669 0 0 -259.743 PRESSURE: 405900 -12087.7 -31.5357 -48.175 -31.5357 -11388.8 -198.041 -28.953 -187.69 -13587.6 GPRESSURE: 405900 111.664 -105.615 -11.7544 -30.007 578.043 -98.927 -23.1839 35.1269 -1545.03 PRESSAVG: 405900 522.913 -192.791 58.2862 -192.791 766.288 60.2678 78.6975 73.6915 -1263.65 GPRESSAVG: 405900 524.122 -174.66 52.3896 -213.977 762.137 73.6993 77.8949 77.8296 -1270.4 ENERGY: 405900 6386.5218 12238.8493 5042.1132 240.6512 -113408.8018 1270.5102 2.9223 0.0000 35105.2566 -53121.9770 307.5704 -88227.2336 -52930.8601 307.9561 -12354.6919 -285.1092 456073.4403 8.5168 5.2851 SMD 406000 -7.75166 -13.4901 2.45865 0 0 -396.257 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 406000 -11439.7 -452.529 -555.181 -452.529 -10803 80.2266 -540.887 95.3375 -13720.8 GPRESSURE: 406000 818.367 -357.704 -527.215 -268.534 1182.55 58.3839 -460.547 53.0518 -1355.53 PRESSAVG: 406000 513.038 -117.921 -52.8633 -117.921 920.841 7.71537 -37.2867 22.0115 -1380.19 GPRESSAVG: 406000 517.757 -122.372 -54.0238 -108.163 916.13 0.00702458 -26.5703 16.1618 -1378.85 TIMING: 406000 CPU: 9259.28, 0.0228354/step Wall: 9259.28, 0.0228354/step, 35.4837 hours remaining, 175.964844 MB of memory 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 6409.8250 12060.6946 5061.4638 264.1986 -113543.8114 1576.2815 2.0186 0.0000 35108.0745 -53061.2547 307.5951 -88169.3292 -52873.3420 308.9312 -11987.8552 215.1275 455424.6152 17.8967 18.3444 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 -8.01207 -13.3501 2.35994 0 0 -362.311 PRESSURE: 406100 -11600 -263.14 -30.4874 -263.14 -11059 -219.291 -13.7726 -207.833 -13761.6 GPRESSURE: 406100 676.769 -262.423 -205.668 -346.88 976.758 -114.2 -223.622 -330.906 -1331.34 PRESSAVG: 406100 572.856 -147.927 -93.2162 -147.927 751.141 -8.65237 -76.7458 5.5335 -1316.42 GPRESSAVG: 406100 570.649 -153.705 -91.0512 -159.963 755.76 -9.58048 -84.8099 1.01705 -1313.42 ENERGY: 406100 6467.5730 12188.2495 5035.5661 262.9286 -113700.0250 1435.7489 1.8026 0.0000 35193.2390 -53114.9174 308.3413 -88308.1564 -52938.3757 308.9937 -12140.2122 107.3951 456041.9509 2.5240 4.3284 SMD 406200 -7.81369 -13.5495 2.05753 0 0 -257.605 PRESSURE: 406200 -11983 -251.043 -436.783 -251.043 -11549.9 191.99 -425.726 193.666 -13557 GPRESSURE: 406200 -147.202 -251.802 -564.929 -243.562 414.631 -63.7742 -455.871 257.365 -1553.08 PRESSAVG: 406200 585.153 -159.817 -22.75 -159.817 768.802 30.2084 -10.8072 36.7298 -1301.35 GPRESSAVG: 406200 579.924 -163.029 -12.7628 -152.838 770.955 33.2554 -15.5438 37.4166 -1305.87 ENERGY: 406200 6365.4511 12237.8885 5043.5226 264.4550 -113265.7692 1066.9766 0.6527 0.0000 35133.7293 -53153.0935 307.8199 -88286.8229 -52968.9995 309.2960 -12363.2759 -428.5519 456838.1905 17.5355 15.0035 SMD 406300 -7.75389 -13.3231 2.08915 0 0 -268.937 PRESSURE: 406300 -11446.6 -271.686 -128.41 -271.686 -11471.9 353.506 -117.783 350.365 -12987.2 GPRESSURE: 406300 632.025 -110.788 40.5948 -97.024 712.838 200.257 -115.768 119.504 -1055.66 PRESSAVG: 406300 521.676 -208.836 -156.358 -208.836 746.838 96.7718 -148.988 96.4522 -1185.88 GPRESSAVG: 406300 516.305 -211.929 -164.883 -201.812 755.038 88.672 -146.177 96.9039 -1184.83 ENERGY: 406300 6315.9738 12125.0366 4988.6377 238.1974 -113153.1631 1000.5383 1.2391 0.0000 35220.6801 -53262.8602 308.5817 -88483.5403 -53078.1022 309.2148 -11968.5589 96.4009 456714.3839 27.5458 28.8361 SMD 406400 -7.92492 -13.2823 1.86484 0 0 -191.359 PRESSURE: 406400 -11582.9 -224.971 162.58 -224.971 -11242.5 148.781 163.014 151.008 -13686.2 GPRESSURE: 406400 623.671 -227.388 108.819 -155 805.388 112.404 61.1701 -88.7847 -1390.14 PRESSAVG: 406400 475.163 -224.369 30.5111 -224.369 624.485 68.6316 37.3998 71.2094 -1276.9 GPRESSAVG: 406400 486.36 -211.209 36.6392 -225.064 618.586 69.342 40.3476 72.8247 -1273.57 ENERGY: 406400 6490.1039 12216.9195 5008.4574 236.5901 -113509.0892 1276.6965 0.2375 0.0000 35024.8102 -53255.2742 306.8656 -88280.0843 -53072.7039 308.5623 -12170.5197 12.9713 455493.3668 -59.0826 -56.2083 SMD 406500 -7.95873 -13.358 1.91695 0 0 -209.811 PRESSURE: 406500 -11500.9 -230.093 -25.2085 -230.093 -11527.4 -1.22407 -19.6794 5.94901 -13724 GPRESSURE: 406500 464.363 -103.756 -95.5555 -208.449 770.787 -24.8594 -84.2578 178.5 -1303.26 PRESSAVG: 406500 493.806 -215.327 -29.5555 -215.327 665.642 38.1702 -26.7475 38.8011 -1088.95 GPRESSAVG: 406500 488.505 -218.239 -36.6528 -221.454 665.99 39.2131 -31.1262 37.4181 -1090.3 ENERGY: 406500 6484.1471 12223.7814 5037.0694 235.0994 -113691.1175 1295.6732 1.2389 0.0000 35223.1147 -53190.9935 308.6030 -88414.1082 -53007.5149 308.8373 -12250.7715 -22.7022 455022.1372 23.5001 21.3982 SMD 406600 -7.75577 -13.3634 1.96255 0 0 -225.999 PRESSURE: 406600 -11571.2 -379.522 -98.8495 -379.522 -11783 -80.1775 -86.5412 -75.0911 -13000.6 GPRESSURE: 406600 871.564 -333.565 -212.265 -220.358 693.855 -207.167 -5.75205 -134.579 -886.563 PRESSAVG: 406600 464.79 -238.053 5.66028 -238.053 759.774 -27.6518 17.2038 -25.2858 -1215.05 GPRESSAVG: 406600 462.015 -236.468 13.4629 -235.676 763.854 -27.1815 20.0045 -15.1307 -1210.72 ENERGY: 406600 6393.9855 12188.6713 5085.1846 265.2543 -113392.4241 1280.3232 1.3307 0.0000 35012.8284 -53164.8461 306.7606 -88177.6745 -52987.4687 308.1032 -12118.2573 226.2855 454654.5818 3.1709 5.0511 SMD 406700 -7.95875 -13.586 2.0693 0 0 -263.43 PRESSURE: 406700 -11568.3 -631.399 119.284 -631.399 -11782.2 2.41177 136.382 6.37015 -12876.4 GPRESSURE: 406700 726.62 -384.655 91.0426 -439.882 752.822 -24.5652 103.527 2.32888 -963.063 PRESSAVG: 406700 491.437 -174.787 -54.1508 -174.787 706.311 -6.32978 -38.4522 -1.72142 -1143.83 GPRESSAVG: 406700 489.841 -172.83 -68.1969 -174.438 697.845 -10.8683 -37.0771 -0.779886 -1155.42 ENERGY: 406700 6403.7793 12291.5283 5029.1574 230.3540 -113504.1823 1374.0670 1.4874 0.0000 35017.4416 -53156.3674 306.8010 -88173.8090 -52968.1637 307.8392 -12075.6230 172.1265 455368.4522 17.9728 10.7563 SMD 406800 -7.96425 -13.4911 1.85701 0 0 -190.028 PRESSURE: 406800 -11336.1 82.6308 -82.7758 82.6308 -10610 397.119 -63.5037 404.563 -13070.6 GPRESSURE: 406800 833.981 66.8284 -126.51 -1.5963 1216.99 205.371 -87.4197 311.467 -976.34 PRESSAVG: 406800 645.485 -172.823 -17.2917 -172.823 641.687 78.9169 0.869554 86.2412 -1279.08 GPRESSAVG: 406800 641.879 -170.736 -6.85646 -173.674 635.288 85.5887 -1.94835 77.1994 -1275.46 ENERGY: 406800 6249.8585 12126.0268 5076.0543 261.9348 -113578.3071 1377.1288 1.5379 0.0000 35340.9611 -53144.8050 309.6355 -88485.7660 -52959.9706 309.4886 -11672.2249 358.2106 455741.0968 2.6974 0.5704 SMD 406900 -7.81498 -13.4676 2.07381 0 0 -265.692 PRESSURE: 406900 -11647.5 -193.536 -107.272 -193.536 -11410.5 246.523 -93.9965 243.335 -13463.1 GPRESSURE: 406900 185.229 -211.942 -74.1729 -138.679 720.501 136.538 -63.3413 120.518 -1390.91 PRESSAVG: 406900 556.36 -83.4338 10.9628 -83.4338 643.319 73.8669 28.4324 77.0988 -1227.44 GPRESSAVG: 406900 559.606 -90.6825 15.6974 -86.8374 646.007 72.1765 35.8868 80.0687 -1220.17 ENERGY: 406900 6415.2866 12189.8111 5031.5051 249.5630 -113328.8638 1253.8642 1.0212 0.0000 35014.6354 -53173.1772 306.7765 -88187.8127 -52985.4185 308.8713 -12173.7058 -161.7271 456054.8835 -9.2541 -4.8511 SMD 407000 -7.88779 -13.3884 1.7823 0 0 -164.771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 407000 -11812.8 -306.664 157.965 -306.664 -11698.4 413.271 174.809 413.841 -13530.8 GPRESSURE: 407000 -127.074 -131.358 146.302 -92.1371 217.213 239.828 59.4732 321.341 -1641.55 PRESSAVG: 407000 468.554 -170.083 49.1997 -170.083 720.342 77.0497 64.8931 77.0629 -1221.84 GPRESSAVG: 407000 475.469 -160.496 42.8069 -166.294 726.274 75.2135 62.6519 75.6833 -1229.35 TIMING: 407000 CPU: 9282.05, 0.0227722/step Wall: 9282.05, 0.0227722/step, 35.3791 hours remaining, 175.964844 MB of memory 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 6312.5068 12101.1678 5029.7974 225.1492 -113201.4441 1083.0485 1.1329 0.0000 35124.9948 -53323.6466 307.7434 -88448.6414 -53131.8496 308.0292 -12347.3297 -517.1373 456924.7057 -10.9827 -9.2028 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 -8.14674 -13.6668 2.03679 0 0 -253.527 PRESSURE: 407100 -12006.8 -260.011 12.9309 -260.011 -11154 118.592 28.7259 120.889 -13122.4 GPRESSURE: 407100 434.758 -170.417 -68.33 -290.49 922.425 -39.5861 127.561 -30.5783 -1089.34 PRESSAVG: 407100 509.385 -156.259 95.2169 -156.259 818.773 93.8966 115.029 94.7238 -1283.37 GPRESSAVG: 407100 512.465 -159.701 86.7236 -152.486 815.306 99.5696 122.902 103.72 -1282.56 ENERGY: 407100 6286.8688 12114.9343 5025.0773 228.0399 -113492.4147 1360.2482 1.6084 0.0000 35209.4344 -53266.2034 308.4832 -88475.6378 -53078.9031 307.9272 -12094.3753 89.2823 455826.3988 14.9302 15.0692 SMD 407200 -7.7301 -13.4211 2.09829 0 0 -275.236 PRESSURE: 407200 -11888.1 -440.872 253.68 -440.872 -11379.9 399.916 266.97 391.639 -13543.1 GPRESSURE: 407200 645.933 -495.622 157.914 -288.547 814.069 322.733 206.853 177.947 -1270.64 PRESSAVG: 407200 423.457 -222.812 -10.8813 -222.812 782.61 -26.2247 3.16606 -26.2159 -1279.81 GPRESSAVG: 407200 426.704 -224.317 -2.17078 -236.516 788.386 -27.7596 -8.43996 -27.6816 -1283.92 ENERGY: 407200 6410.2216 12156.2317 5065.6446 249.9568 -113429.3873 1345.8350 1.4194 0.0000 35001.8901 -53198.1881 306.6648 -88200.0782 -53020.7638 308.1658 -12270.3679 63.1196 455869.8093 -24.5819 -22.9417 SMD 407300 -8.07244 -13.7217 2.28577 0 0 -340.716 PRESSURE: 407300 -12058.6 -73.4383 143.107 -73.4383 -11495.7 138.516 159.883 131.456 -13334.8 GPRESSURE: 407300 405.273 -199.49 125.998 -119.028 968.562 29.7771 -78.1194 -62.7573 -1237.4 PRESSAVG: 407300 512.039 -227.354 149.639 -227.354 677.93 72.0556 166.11 64.502 -1218.09 GPRESSAVG: 407300 506.134 -236.607 152.237 -213.177 666.698 74.8555 153.913 55.7644 -1206.36 ENERGY: 407300 6391.2821 12157.1031 4982.3518 248.0093 -113290.9850 1204.5086 2.7069 0.0000 35022.1127 -53282.9106 306.8420 -88305.0232 -53097.4243 308.5683 -12296.3667 45.4784 454908.8865 -9.3747 -11.1773 SMD 407400 -7.78863 -13.2559 2.15977 0 0 -297.289 PRESSURE: 407400 -11750.6 -270.886 -63.1259 -270.886 -11860.4 -98.1329 -49.8676 -108.446 -12915.3 GPRESSURE: 407400 600.983 -257.656 -44.4572 -362.316 574.051 69.9369 121.685 40.0645 -1037.73 PRESSAVG: 407400 586.71 -157.127 18.6089 -157.127 581.906 92.1072 37.0818 76.7262 -1205.66 GPRESSAVG: 407400 583.224 -156.492 10.6026 -157.398 583.089 86.0939 48.3514 78.955 -1206.13 ENERGY: 407400 6394.9701 12129.0894 5016.3772 237.7506 -113150.2584 1020.1792 1.3298 0.0000 35062.9959 -53287.5662 307.2002 -88350.5621 -53104.1487 308.4281 -12175.4653 45.7672 454604.0813 -12.3475 -13.2727 SMD 407500 -7.85807 -13.4807 1.74876 0 0 -154.854 PRESSURE: 407500 -11534.9 71.376 -118.251 71.376 -11354.1 -242.5 -102.682 -250.692 -13253.5 GPRESSURE: 407500 675.667 20.9903 -88.7008 27.478 757.592 -61.0609 -118.659 -250.911 -1051.86 PRESSAVG: 407500 663.203 -156.792 30.7806 -156.792 548.502 9.24987 49.0178 -5.08962 -1289.91 GPRESSAVG: 407500 662.457 -137.576 33.1469 -155.375 558.778 8.57776 56.2653 -6.23447 -1291.63 ENERGY: 407500 6382.3100 12128.1305 5010.6210 234.2952 -113499.7130 1308.1251 0.9790 0.0000 35200.6042 -53234.6478 308.4058 -88435.2521 -53057.1733 308.2372 -12047.4889 127.1328 455324.8329 -26.0686 -23.4649 SMD 407600 -7.61228 -13.1487 1.92395 0 0 -216.063 PRESSURE: 407600 -11964.1 -118.737 -137.454 -118.737 -11952.9 164.78 -127.188 163.831 -13453.9 GPRESSURE: 407600 419.492 -240.312 49.7644 -238.367 301.609 107.105 -132.466 210.81 -1524.23 PRESSAVG: 407600 652.233 -194.011 70.4268 -194.011 599.081 33.3745 80.4498 30.9286 -1243.71 GPRESSAVG: 407600 666.935 -206.16 77.2523 -199.789 590.629 38.1972 63.7369 27.0315 -1250.69 ENERGY: 407600 6391.3747 12094.5665 5052.7397 237.1860 -113426.7809 1218.6469 0.8912 0.0000 35191.0255 -53240.3504 308.3219 -88431.3760 -53062.1153 308.0747 -12456.9405 -267.7087 456055.6144 2.5341 2.2915 SMD 407700 -7.74289 -13.3675 1.99533 0 0 -241.209 PRESSURE: 407700 -12142.1 -351.678 -50.3747 -351.678 -12315.7 275.738 -34.6447 277.38 -13439.9 GPRESSURE: 407700 415.947 -244.927 48.116 -351.208 326.046 144.642 -70.8243 69.4743 -1410.57 PRESSAVG: 407700 559.163 -83.7596 72.0858 -83.7596 525.927 112.081 89.5436 107.286 -1102.84 GPRESSAVG: 407700 548.325 -83.2571 65.2655 -88.8251 537.859 109.907 97.0837 106.008 -1102.59 ENERGY: 407700 6336.5975 12205.3225 4969.8253 248.7115 -113558.3295 1366.8965 1.4015 0.0000 35147.4836 -53282.0911 307.9404 -88429.5747 -53101.7512 308.7915 -12632.5475 -222.8589 455278.1707 -5.9175 -5.4686 SMD 407800 -8.05827 -13.633 1.8835 0 0 -202.705 PRESSURE: 407800 -11295.2 154.365 320.502 154.365 -11579.1 42.7199 340.139 45.7668 -13055.9 GPRESSURE: 407800 1105.9 -110.866 93.0237 -121.039 984.238 -34.15 246.441 46.6834 -792.026 PRESSAVG: 407800 650.768 -54.9712 116.558 -54.9712 503.61 112.753 139.466 111.793 -1171.78 GPRESSAVG: 407800 648.893 -68.4922 119.207 -38.2833 500.609 115.665 135.739 112.254 -1167.4 ENERGY: 407800 6327.4928 12075.5403 4997.3804 243.0860 -113343.3374 1304.3844 1.8654 0.0000 35162.9349 -53230.6534 308.0758 -88393.5883 -53052.4559 308.5547 -11976.7403 432.7042 456288.9092 -5.7999 -5.9668 SMD 407900 -7.94822 -13.5013 2.50387 0 0 -418.565 PRESSURE: 407900 -12265.1 520.437 188.202 520.437 -11650.4 325.047 205.635 320.97 -13420.3 GPRESSURE: 407900 522.665 112.39 44.7322 305.265 818.191 100.788 76.9355 168.276 -1029.32 PRESSAVG: 407900 517.401 -15.4596 87.1444 -15.4596 622.283 111.315 111.677 103.244 -1082.21 GPRESSAVG: 407900 518.203 -11.0831 85.7589 -26.3846 612.86 114.576 112.938 113.044 -1082.42 ENERGY: 407900 6415.8907 12231.2236 4982.7885 245.4745 -113636.0583 1378.2994 2.2344 0.0000 35087.5081 -53292.6391 307.4149 -88380.1473 -53118.0669 308.5248 -12445.2562 103.8463 455343.9587 19.1564 16.2144 SMD 408000 -7.85589 -13.5112 1.6792 0 0 -132.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 408000 -11629.8 -59.8682 67.0006 -59.8682 -11231.7 308.626 88.007 306.896 -12997.5 GPRESSURE: 408000 635.693 -130.185 -1.61267 -192.128 956.561 238.623 89.233 43.8051 -717.132 PRESSAVG: 408000 518.82 -22.7798 101.945 -22.7798 481.166 115.577 122.65 114.887 -1064.83 GPRESSAVG: 408000 507.637 -9.594 108.216 -22.2663 484.587 108.426 126.577 114.023 -1063.94 TIMING: 408000 CPU: 9304.83, 0.0227806/step Wall: 9304.83, 0.0227806/step, 35.3859 hours remaining, 175.964844 MB of memory 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 6353.2425 12131.7270 5054.1621 237.8930 -113535.7628 1470.1209 2.9723 0.0000 35023.1401 -53262.5050 306.8510 -88285.6451 -53083.1336 308.4326 -11953.0196 291.7076 454915.0110 -21.6143 -23.9061 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 -7.63877 -13.2302 2.0049 0 0 -245.922 PRESSURE: 408100 -11327.7 -14.4678 355.347 -14.4678 -11540.1 205.137 361.38 212.863 -13223.7 GPRESSURE: 408100 468.446 109.616 189.038 -13.4301 697.225 193.662 17.9048 295.183 -1116.62 PRESSAVG: 408100 591.504 10.4062 95.6234 10.4062 497.445 57.2095 113.497 58.1508 -1090.24 GPRESSAVG: 408100 590.323 1.1575 87.8451 6.88059 495.393 66.7462 119.842 49.4551 -1094.28 ENERGY: 408100 6365.4637 12228.3951 5085.4770 257.5651 -113242.6299 1084.3334 1.0448 0.0000 34946.6424 -53273.7083 306.1807 -88220.3507 -53085.1548 307.2905 -12030.4802 16.3488 455932.4556 -0.4294 -2.8538 SMD 408200 -7.77928 -13.3668 1.73255 0 0 -151.654 PRESSURE: 408200 -11146.5 -182.673 408.529 -182.673 -11784.4 -58.8485 417.982 -55.6678 -13254.8 GPRESSURE: 408200 490.033 -60.0959 289.519 67.005 395.868 14.8872 225.51 -94.2319 -1526.58 PRESSAVG: 408200 683.191 23.7281 113.799 23.7281 465.43 60 126.893 62.6856 -1176.55 GPRESSAVG: 408200 687.52 24.191 116.696 28.2836 467.574 50.9547 119.604 71.1796 -1177.04 ENERGY: 408200 6417.7191 12092.2734 5086.9270 239.4641 -113219.6455 1026.2501 1.0528 0.0000 35178.2051 -53177.7540 308.2096 -88355.9590 -52996.5667 307.6345 -12061.8932 -213.5603 455987.3133 -9.3109 -7.3156 LDB: ============= START OF LOAD BALANCING ============== 9318.04 LDB: ============== END OF LOAD BALANCING =============== 9318.04 SMD 408300 -7.62616 -13.3036 1.99452 0 0 -243.011 PRESSURE: 408300 -11023.5 299.344 387.308 299.344 -11124.2 334.242 399.205 331.551 -12817.7 GPRESSURE: 408300 866.593 248.246 261.077 286.958 919.416 343.584 420.41 375.98 -1146.48 PRESSAVG: 408300 588.932 55.4753 75.9316 55.4753 326.429 71.4755 91.3464 65.1527 -962.506 GPRESSAVG: 408300 590.551 58.746 80.3976 44.7697 330.132 68.4724 89.5611 63.3185 -963.816 ENERGY: 408300 6309.8893 12204.4190 5014.8162 245.2511 -113043.9824 939.8704 1.2261 0.0000 35154.3719 -53174.1384 308.0007 -88328.5103 -52985.8275 307.5877 -11655.1484 213.1770 455700.0165 -15.7149 -14.3778 LDB: ============= START OF LOAD BALANCING ============== 9320.31 LDB: TIME 9320.31 LOAD: AVG 1.56738 MAX 1.61289 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28819 LDB: TIME 9320.31 LOAD: AVG 1.56738 MAX 1.61289 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28819 LDB: ============== END OF LOAD BALANCING =============== 9320.31 SMD 408400 -7.49731 -13.2917 2.21717 0 0 -320.703 PRESSURE: 408400 -11707.1 144.338 99.5748 144.338 -12046.3 -196.142 117.697 -207.547 -13479.2 GPRESSURE: 408400 613.681 -75.7614 -3.80296 -28.096 453.8 -117.461 93.3234 -125.604 -1481.29 PRESSAVG: 408400 605.732 24.4175 -25.9152 24.4175 524.388 16.9706 -6.65044 5.50876 -1134.66 GPRESSAVG: 408400 609.333 27.6366 -29.4597 25.6331 527.951 29.7518 3.29776 -2.76414 -1128.68 ENERGY: 408400 6236.1755 12171.0627 5054.8973 245.3988 -113528.2987 1267.8485 1.8938 0.0000 35389.3066 -53161.7154 310.0591 -88551.0220 -52964.7218 308.4007 -12410.8741 -137.9362 454388.6706 -1.5130 2.8673 SMD 408500 -7.25614 -13.0068 2.20561 0 0 -317.035 PRESSURE: 408500 -11588 140.384 -207.855 140.384 -11758.3 49.7616 -193.233 38.7066 -13416.4 GPRESSURE: 408500 579.706 -63.8693 -233.533 -23.5025 537.848 65.3836 -300.795 -18.1009 -1261.92 PRESSAVG: 408500 524.322 -19.2703 -22.1025 -19.2703 541.631 109.295 -5.77995 101.926 -1085.26 GPRESSAVG: 408500 523.163 -26.3907 -22.6698 -20.8716 544.348 108.924 -22.8237 110.079 -1085.62 ENERGY: 408500 6305.6079 12064.3057 5091.6581 239.4668 -113435.0349 1208.5265 0.9941 0.0000 35350.4548 -53174.0210 309.7187 -88524.4758 -52982.9946 308.6013 -12254.2270 -48.1236 455572.8182 -6.4358 -6.0352 SMD 408600 -7.78604 -13.2154 2.07622 0 0 -272.435 PRESSURE: 408600 -11316.3 -120.893 -56.3171 -120.893 -11659 189.46 -54.4286 182.382 -12758.3 GPRESSURE: 408600 864.584 -249.444 -233.314 -55.1049 856.608 145.573 -55.0699 189.346 -679.137 PRESSAVG: 408600 575.532 -146.815 -20.3703 -146.815 650.606 54.5427 -11.967 48.5996 -1208.69 GPRESSAVG: 408600 574.169 -146.558 -16.1478 -145.375 641.393 41.9402 -9.32059 59.8669 -1210.32 ENERGY: 408600 6362.7866 12324.5298 5106.0910 259.7757 -113472.2834 1288.5585 2.0026 0.0000 34885.6733 -53242.8658 305.6466 -88128.5391 -53058.9014 308.0892 -11911.2423 347.3515 455286.9845 5.8175 1.7484 SMD 408700 -7.58342 -13.1765 1.98256 0 0 -240.245 PRESSURE: 408700 -11398.7 156.273 400.594 156.273 -11765.1 79.0084 406.976 79.038 -13134.1 GPRESSURE: 408700 753.823 66.7804 266.743 30.8518 716.389 34.3697 329.892 48.6223 -1218.25 PRESSAVG: 408700 606.645 -50.6013 -30.2932 -50.6013 571.502 -16.1518 -26.7497 -20.3595 -1191.29 GPRESSAVG: 408700 606.84 -46.0141 -37.9788 -44.4507 573.637 -14.44 -17.5075 -35.6752 -1188.11 ENERGY: 408700 6315.9255 12180.4057 5057.5387 249.9152 -113429.9110 1195.0182 1.5861 0.0000 35161.6774 -53267.8443 308.0647 -88429.5217 -53089.3607 307.9456 -12099.3071 83.9862 454364.5938 -4.3821 -2.5432 SMD 408800 -7.24697 -12.7854 1.82827 0 0 -186.993 PRESSURE: 408800 -11608.7 -146.062 537.205 -146.062 -11764.4 237.338 553.81 219.147 -13578.8 GPRESSURE: 408800 554.29 -134.445 351.113 -235.51 401.502 143.496 239.429 40.3315 -1382.6 PRESSAVG: 408800 568.329 -19.4182 102.436 -19.4182 695.83 78.7203 115.454 68.0397 -1282.78 GPRESSAVG: 408800 577.455 -28.639 100.378 -3.46986 693.993 88.6315 120.892 64.6444 -1284.69 ENERGY: 408800 6406.2754 12216.1496 5093.6809 251.4789 -113426.8103 1218.7589 2.9486 0.0000 35025.5525 -53211.9654 306.8721 -88237.5179 -53029.8109 307.9761 -12317.3061 -142.2677 454865.9197 -6.2054 -4.4134 SMD 408900 -7.24444 -12.9706 1.49291 0 0 -70.8364 PRESSURE: 408900 -11989.6 -185.451 136.437 -185.451 -11968.1 -16.2798 148.573 -21.8456 -13762.8 GPRESSURE: 408900 379.078 -266.023 67.6724 -269.414 267.391 -15.2072 96.5092 -112.543 -1488.93 PRESSAVG: 408900 564.305 -117.365 -0.186377 -117.365 659.405 12.2734 20.6431 -1.98668 -1214.66 GPRESSAVG: 408900 562.756 -108.584 4.0608 -140.148 653.392 13.3086 15.9235 5.09209 -1218.18 ENERGY: 408900 6356.2592 12128.6193 5112.5026 242.8015 -113143.4412 990.3574 1.0412 0.0000 35089.4846 -53222.3754 307.4322 -88311.8601 -53037.0914 308.2690 -12573.4880 -280.8207 454740.0481 3.0157 -0.6781 SMD 409000 -7.95355 -13.4525 1.83629 0 0 -190.472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 409000 -11584.1 36.3643 43.8828 36.3643 -11371.9 135.407 44.1933 131.943 -13146.3 GPRESSURE: 409000 902.072 158.4 -2.53932 96.2753 1093.82 17.5475 53.4187 144.658 -817.661 PRESSAVG: 409000 663.026 -33.858 123.056 -33.858 611.875 42.1349 129.377 34.5917 -1305.4 GPRESSAVG: 409000 666.081 -38.1173 128.818 -33.0747 622.578 32.0621 120.707 32.477 -1308.32 TIMING: 409000 CPU: 9327.57, 0.0227381/step Wall: 9327.57, 0.0227381/step, 35.3136 hours remaining, 175.964844 MB of memory 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 6358.8687 12288.9862 5088.7023 236.7947 -113528.8157 1251.2033 0.2640 0.0000 35045.0433 -53258.9532 307.0429 -88303.9965 -53073.1882 308.0930 -12034.0881 392.7431 453383.8920 -10.1678 -6.5533 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 -7.56351 -13.1205 2.04435 0 0 -263.1 PRESSURE: 409100 -11928.5 14.6692 135.977 14.6692 -11800.7 -62.2893 138.321 -56.8995 -13728.7 GPRESSURE: 409100 507.995 -11.7174 103.113 113.28 365.343 -119.656 -10.4203 -239.235 -1469.22 PRESSAVG: 409100 704.042 -33.3359 75.2523 -33.3359 607.99 22.4701 75.0017 24.1063 -1262.64 GPRESSAVG: 409100 692.567 -29.0318 74.4456 -16.8216 603.654 20.7869 81.0752 19.9593 -1253.11 ENERGY: 409100 6347.4620 12103.8602 5087.2235 248.5916 -113117.3388 935.2121 0.0800 0.0000 35126.5781 -53268.3314 307.7572 -88394.9094 -53087.3871 307.9534 -12485.9686 -198.6259 454669.4362 16.4627 14.3702 SMD 409200 -7.61964 -13.142 1.98975 0 0 -244.478 PRESSURE: 409200 -11765.4 260.173 -189.061 260.173 -11763.1 286.496 -184.076 290.979 -13765.6 GPRESSURE: 409200 608.094 228.207 -98.7597 105.386 402.816 144.333 -33.9619 229.817 -1325.43 PRESSAVG: 409200 571.304 78.685 -31.2435 78.685 652.724 57.0891 -25.3723 58.2482 -1184.66 GPRESSAVG: 409200 576.827 74.52 -31.1239 69.0372 660.544 63.2014 -26.735 64.8416 -1196.56 ENERGY: 409200 6366.5490 12173.8865 5011.1897 237.3714 -113271.7366 1089.5227 0.6560 0.0000 35044.2694 -53348.2919 307.0361 -88392.5614 -53157.6943 307.8808 -12431.3783 -104.8388 454711.0338 13.1232 13.6037 SMD 409300 -7.44921 -13.2576 2.23506 0 0 -330.047 PRESSURE: 409300 -11748 117.009 -381.585 117.009 -11598.1 295.819 -368.39 305.21 -13578.5 GPRESSURE: 409300 604.745 -10.2955 -216.726 -60.5654 548.118 87.3899 -90.3531 243.627 -1231.1 PRESSAVG: 409300 643.47 -27.6291 -39.3653 -27.6291 575.683 138.967 -31.7398 150.747 -1242.36 GPRESSAVG: 409300 638.93 -24.0963 -37.4995 -25.861 576.559 130.415 -23.7906 155.617 -1236.16 ENERGY: 409300 6322.1877 12257.4769 5088.6132 248.0961 -113306.0606 1029.2195 0.9801 0.0000 35005.1081 -53354.3789 306.6930 -88359.4870 -53170.3814 307.8809 -12308.2319 -26.0797 454184.7578 -7.7341 -6.8901 SMD 409400 -7.51433 -12.8693 2.02756 0 0 -258.311 PRESSURE: 409400 -11712.8 222.111 -274.288 222.111 -11499.2 443.804 -260.507 450.245 -13651.1 GPRESSURE: 409400 363.44 177.732 -263.955 181.907 939.081 328.946 -316.302 297.568 -1265.12 PRESSAVG: 409400 586.408 -75.4009 -28.5377 -75.4009 683.679 59.8778 -14.7348 70.2532 -1259.97 GPRESSAVG: 409400 583.629 -76.3429 -32.619 -78.8068 680.767 71.5293 -21.8203 63.2278 -1261.85 ENERGY: 409400 6381.2854 12131.5103 5061.8328 257.4070 -113436.8037 1072.9658 0.7906 0.0000 35153.1683 -53377.8436 307.9902 -88531.0119 -53195.6533 308.0536 -12287.6756 12.4654 453684.2064 3.3729 0.8497 SMD 409500 -7.36208 -13.126 2.15263 0 0 -302.104 PRESSURE: 409500 -11531.7 -204.761 169.404 -204.761 -10977.1 -8.3044 185.896 -12.5288 -13332.1 GPRESSURE: 409500 649.773 23.9587 23.3979 -85.9255 975.174 -55.8929 -98.9751 -8.45794 -1275.19 PRESSAVG: 409500 689.541 -20.2539 -35.899 -20.2539 673.984 65.7043 -17.9693 65.2744 -1290.57 GPRESSAVG: 409500 688.633 -22.8566 -40.8644 -20.2618 663.116 64.8317 -4.69417 68.4047 -1287.73 ENERGY: 409500 6270.7852 12232.1455 5129.4534 260.6446 -113620.4609 1138.4247 0.8628 0.0000 35281.5906 -53306.5540 309.1154 -88588.1446 -53117.2576 308.1573 -11946.9833 116.5867 453970.8162 24.3191 21.3405 SMD 409600 -7.63407 -12.7633 1.56153 0 0 -97.1061 PRESSURE: 409600 -12120.3 11.6636 -245.082 11.6636 -11717.5 170.867 -226.362 167.263 -13240.1 GPRESSURE: 409600 -48.4723 9.90761 -161.36 -27.5796 349.162 72.2236 -199.238 104.264 -915.88 PRESSAVG: 409600 581.322 -77.2395 49.6968 -77.2395 617.737 100.289 65.1674 96.5715 -1280.43 GPRESSAVG: 409600 598.001 -78.9739 52.7777 -65.4664 623.755 90.6999 52.6344 99.2922 -1283.42 ENERGY: 409600 6420.4504 12250.8501 5090.8996 247.9242 -113546.1369 1166.3724 2.5085 0.0000 35110.3912 -53256.7407 307.6154 -88367.1318 -53079.0142 307.8422 -12359.3179 -205.0634 454626.6983 -27.1238 -20.5529 SMD 409700 -7.45632 -13.2172 1.98766 0 0 -245.492 PRESSURE: 409700 -11603.7 57.8785 26.2294 57.8785 -11713.1 -2.84536 56.0927 -0.996414 -13827.9 GPRESSURE: 409700 568.673 7.29596 -85.8705 6.71984 387.79 22.6388 65.054 -34.1943 -1758.48 PRESSAVG: 409700 701.483 -26.5391 -48.5768 -26.5391 545.11 4.16638 -26.1897 5.95358 -1319.4 GPRESSAVG: 409700 691.95 -22.23 -47.183 -39.4671 545.798 5.10431 -25.1256 10.7652 -1313.71 ENERGY: 409700 6316.2148 12257.5389 5105.2706 246.9414 -113082.1434 881.0721 2.4074 0.0000 34963.9053 -53308.7929 306.3320 -88272.6982 -53123.4706 308.0928 -12381.6033 -267.3379 455914.0621 -24.2704 -25.3198 SMD 409800 -7.62838 -12.7967 1.96042 0 0 -236.376 PRESSURE: 409800 -11615.5 -11.2205 8.30094 -11.2205 -11715.4 52.5866 27.5782 54.6254 -13348.5 GPRESSURE: 409800 710.087 -45.1006 -24.1076 -34.9766 702.059 19.0303 -238.438 -110.588 -1317.12 PRESSAVG: 409800 573.481 1.57314 20.1223 1.57314 582.599 58.8164 44.0258 58.7526 -1225.23 GPRESSAVG: 409800 572.071 -1.88367 31.0281 6.66941 580.221 66.947 38.9261 50.5638 -1234.92 ENERGY: 409800 6437.1077 12181.9866 5009.8852 248.6084 -113727.5187 1272.5610 1.7618 0.0000 35220.2313 -53355.3766 308.5778 -88575.6079 -53170.9702 307.4135 -12226.4508 31.6759 455019.8477 -23.0516 -27.5415 SMD 409900 -7.62708 -13.3202 2.16332 0 0 -307.208 PRESSURE: 409900 -12076.3 -323.043 -79.8076 -323.043 -11616.3 -217.277 -59.2764 -226.461 -13794 GPRESSURE: 409900 107.696 -280.563 41.5003 -264.976 663.038 -154.237 49.1598 -146.172 -1615.44 PRESSAVG: 409900 524.401 -106.128 48.9915 -106.128 698.293 37.1104 67.7205 36.5744 -1239.34 GPRESSAVG: 409900 527.228 -96.0305 44.2989 -116.54 700.142 39.2297 60.9909 32.7281 -1238.16 ENERGY: 409900 6421.6310 12234.3512 5018.6587 231.9130 -113405.5514 1078.7529 1.7336 0.0000 35100.3112 -53318.1999 307.5271 -88418.5111 -53131.0979 308.7798 -12495.5415 -281.5671 455263.8141 -5.5474 -3.5981 SMDTITLE: TS CURRENT_POSITION FORCE SMD 410000 -7.65376 -13.1312 1.56188 0 0 -98.6176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 410000 -11123.3 -19.9025 -327.226 -19.9025 -11776.7 -241.451 -304.083 -238.933 -13218.1 GPRESSURE: 410000 978.327 -3.86705 -100.518 -107.836 521.82 -128.202 -145.874 -37.6214 -1373.89 PRESSAVG: 410000 617.383 16.021 -63.6663 16.021 628.574 39.6535 -40.7864 31.3072 -1295.51 GPRESSAVG: 410000 612.608 12.0214 -62.6125 17.8924 636.981 35.1374 -23.5909 35.7694 -1285.98 TIMING: 410000 CPU: 9350.29, 0.0227156/step Wall: 9350.29, 0.0227156/step, 35.2723 hours remaining, 175.964844 MB of memory 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 6245.5399 12252.0468 4994.9507 247.0604 -113372.4577 1169.6143 2.5210 0.0000 35216.7490 -53243.9758 308.5473 -88460.7247 -53059.8731 308.5022 -12039.3536 42.0858 455652.6208 -16.5170 -12.1288 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 -7.70341 -13.1355 1.5843 0 0 -106.756 PRESSURE: 410100 -12016.9 41.3398 -294.636 41.3398 -11812.2 -26.5824 -272.784 -18.9509 -13177.6 GPRESSURE: 410100 536.749 -75.9717 -205.21 28.6428 558.941 175.765 -23.6627 -49.2204 -1274.43 PRESSAVG: 410100 683.078 2.93122 61.359 2.93122 603.958 76.8589 89.3132 75.9197 -1276.22 GPRESSAVG: 410100 693.178 -2.46295 53.9742 14.3738 595.561 83.3729 92.3251 75.6794 -1281.49 ENERGY: 410100 6405.1121 12128.9983 4983.6840 244.2358 -113555.6360 1292.9110 1.9192 0.0000 35266.8239 -53231.9518 308.9860 -88498.7757 -53052.1342 308.6542 -12335.5900 -59.5795 455576.0544 3.6044 2.4160 SMD 410200 -7.30321 -13.159 1.60506 0 0 -114.315 PRESSURE: 410200 -11635.4 -493.596 -275.383 -493.596 -11865 -474.192 -249.054 -478.135 -13253.8 GPRESSURE: 410200 611.13 -59.4701 -60.4419 -208.074 615.604 -206.807 -15.5975 -41.3032 -1271.18 PRESSAVG: 410200 729.562 -48.6577 84.2482 -48.6577 711.338 -52.0835 101.455 -46.8497 -1351.39 GPRESSAVG: 410200 722.648 -39.5477 79.0356 -44.2631 709.356 -47.8924 95.0807 -50.9007 -1352.17 ENERGY: 410200 6415.2907 12300.4732 4992.5147 256.6594 -113345.2733 1101.2944 1.2874 0.0000 34994.0256 -53283.7279 306.5959 -88277.7535 -53108.4488 309.0446 -12251.3903 -14.8151 455873.7496 29.8372 26.6113 SMD 410300 -7.9155 -13.166 1.92057 0 0 -224.268 PRESSURE: 410300 -11393.5 -443.922 9.13617 -443.922 -11368.8 -160.421 33.6092 -156.949 -12350.8 GPRESSURE: 410300 790.498 -208.066 185.041 -165.562 881.646 -206.316 369.857 -141.103 -700.867 PRESSAVG: 410300 610.941 -183.966 5.92153 -183.966 520.868 2.60842 32.6092 3.66026 -1220.89 GPRESSAVG: 410300 610.341 -178.441 21.3502 -194.616 525.941 -8.28757 29.2437 5.59924 -1222.52 ENERGY: 410300 6379.4611 12197.3053 5007.6437 249.6713 -113537.3267 1219.6738 2.6733 0.0000 35143.5400 -53337.3582 307.9058 -88480.8982 -53152.6698 307.9538 -11704.3759 323.7587 456223.8216 -29.6929 -28.7468 SMD 410400 -7.56402 -13.4171 2.18641 0 0 -316.967 PRESSURE: 410400 -11825.8 -363.353 -192.067 -363.353 -11865.5 36.2541 -167.752 37.8265 -13051 GPRESSURE: 410400 871.018 -250.409 -44.8168 -533.24 642.465 -24.1802 102.472 234.899 -1070.8 PRESSAVG: 410400 547.182 -126.329 -41.5953 -126.329 555.797 28.3953 -21.6058 33.7895 -1049.32 GPRESSAVG: 410400 556.489 -135.066 -48.553 -127.454 558.59 25.6228 -14.5191 38.5609 -1049.79 ENERGY: 410400 6326.5744 12192.6719 4992.9778 255.3540 -113555.6451 1300.9875 2.8031 0.0000 35187.8920 -53296.3843 308.2944 -88484.2763 -53108.3808 308.2382 -12247.4223 147.5608 455801.9538 17.8877 21.7636 SMD 410500 -7.46124 -13.2367 1.64046 0 0 -127.654 PRESSURE: 410500 -11932.9 -333.272 -117.828 -333.272 -11817.3 288.382 -94.6944 302.873 -13385.2 GPRESSURE: 410500 662.184 -122.599 -90.2152 -119.997 692.767 -85.2501 15.407 -0.503757 -1211.9 PRESSAVG: 410500 591.137 -18.4672 51.0948 -18.4672 572.654 54.0132 70.5373 67.482 -1321.06 GPRESSAVG: 410500 580.739 -21.5119 51.2018 -14.8157 572.42 49.3103 72.3894 68.8265 -1319.22 ENERGY: 410500 6417.3073 12328.1153 4979.3322 259.3935 -113648.4277 1207.6441 4.2446 0.0000 35141.9292 -53310.4614 307.8917 -88452.3906 -53126.3777 308.6259 -12378.4342 47.6824 455358.7741 -52.4220 -55.3546 SMD 410600 -7.65551 -13.2031 1.29246 0 0 -7.10917 PRESSURE: 410600 -12283.6 -120.831 34.7664 -120.831 -12017 789.302 46.9846 796.806 -13898.6 GPRESSURE: 410600 -178.979 -27.9971 -55.8989 -184.941 232.996 531.72 171.302 451.293 -1804.48 PRESSAVG: 410600 563.792 -154.773 66.6274 -154.773 643.686 98.3086 82.8561 108.856 -1072.8 GPRESSAVG: 410600 563.607 -146.817 60.0054 -156.548 642.479 110.61 77.3554 102.49 -1075.97 ENERGY: 410600 6476.3206 12324.3320 5038.0509 239.1171 -113056.5642 852.8522 3.2949 0.0000 34895.5288 -53227.0678 305.7329 -88122.5966 -53044.4808 308.5012 -12733.0699 -583.4860 457127.9952 44.8922 43.3736 SMD 410700 -7.34843 -13.3185 1.50188 0 0 -80.2068 PRESSURE: 410700 -12174.8 -142.49 308.86 -142.49 -12038.8 231.745 328.51 223.626 -13976.3 GPRESSURE: 410700 351.971 -19.9581 178.057 -89.1899 215.368 67.5783 410.451 89.9652 -1732.93 PRESSAVG: 410700 517.448 -106.76 4.25372 -106.76 624.999 95.1535 16.3902 97.9731 -1197.37 GPRESSAVG: 410700 523.109 -106.765 10.6466 -102.272 615.939 92.2564 19.9894 92.9151 -1186.25 ENERGY: 410700 6361.8981 12305.9587 4970.9268 254.5927 -113444.7937 1016.7361 1.3590 0.0000 35256.1954 -53277.1268 308.8929 -88533.3222 -53096.3391 308.9415 -12729.9695 -388.5298 455768.8971 -18.3079 -15.7350 SMD 410800 -7.49484 -13.1729 1.47806 0 0 -72.2807 PRESSURE: 410800 -12077.1 -379.533 29.8106 -379.533 -11417.7 171.915 45.7202 166.821 -13791.4 GPRESSURE: 410800 468.869 -150.87 166.517 -206.772 505.964 -13.9202 -158.104 -80.0029 -1430.26 PRESSAVG: 410800 604.26 -142.265 54.1427 -142.265 715.16 -40.7523 67.9226 -46.1762 -1304.85 GPRESSAVG: 410800 596.939 -148.831 55.4178 -149.736 719.208 -45.6679 66.1624 -35.2155 -1304.29 ENERGY: 410800 6438.2455 12213.1130 5072.7839 242.4963 -113472.2656 1084.9897 1.6474 0.0000 35110.9202 -53308.0697 307.6200 -88418.9899 -53123.5196 308.5021 -12428.7396 -151.8095 455491.7590 4.8576 3.9531 SMD 410900 -7.48057 -13.2383 1.75737 0 0 -169.657 PRESSURE: 410900 -11704.4 -29.616 -159.115 -29.616 -10750.8 430.182 -137.655 433.197 -13379.2 GPRESSURE: 410900 600.373 19.0136 -205.598 -36.1904 966.537 350.898 -239.742 285.736 -1159.74 PRESSAVG: 410900 636.165 -89.888 40.9873 -89.888 659.402 122.699 63.0834 116.961 -1300.7 GPRESSAVG: 410900 638.862 -82.9882 27.964 -87.8642 659.877 126.698 62.8094 112.767 -1305.6 ENERGY: 410900 6484.6054 12269.0470 5047.8664 251.5987 -113593.2150 1333.9925 2.3831 0.0000 34991.3548 -53212.3671 306.5725 -88203.7219 -53031.9334 308.6264 -11944.8179 135.7235 454629.7283 -1.7112 -2.2877 SMD 411000 -7.40892 -13.2352 1.92737 0 0 -229.062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 411000 -11757.5 37.68 376.385 37.68 -11862 73.3706 393.621 75.2861 -13656.8 GPRESSURE: 411000 469.314 16.57 202.46 -15.8466 -7.49216 -138.886 256.747 25.9207 -1316.5 PRESSAVG: 411000 616.769 -45.3932 62.7132 -45.3932 663.019 62.0563 86.395 59.6475 -1391.7 GPRESSAVG: 411000 617.334 -44.8768 65.2801 -42.4788 663.252 58.0452 84.0866 63.0914 -1387.14 TIMING: 411000 CPU: 9373.16, 0.0228714/step Wall: 9373.16, 0.0228714/step, 35.5079 hours remaining, 175.964844 MB of memory 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 6292.5442 12394.3354 5047.3249 245.2922 -113371.6016 1018.3096 1.7706 0.0000 35053.8102 -53318.2146 307.1197 -88372.0248 -53134.5304 308.8412 -12425.4359 -284.8938 454726.8317 -37.3028 -35.5176 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 -7.58914 -13.1852 2.11918 0 0 -296.045 PRESSURE: 411100 -11407.6 -226.294 37.6593 -226.294 -11622.5 89.0803 52.1705 99.843 -13689.7 GPRESSURE: 411100 893.08 -162.404 79.087 -362.257 547.645 29.1448 9.2012 -13.7953 -1490.88 PRESSAVG: 411100 719.625 -70.6328 68.8466 -70.6328 704.577 135.059 79.0855 143.181 -1312.07 GPRESSAVG: 411100 717.296 -74.6609 69.6689 -81.331 706.162 136.603 77.4403 134.102 -1320.27 ENERGY: 411100 6310.6540 12185.2064 5027.1622 262.7769 -113476.2804 1184.4038 1.7697 0.0000 35186.6511 -53317.6562 308.2836 -88504.3073 -53126.9845 308.6480 -12239.9309 -16.7187 454627.6865 37.3788 34.3966 SMD 411200 -7.39228 -13.0407 1.90998 0 0 -223.716 PRESSURE: 411200 -11474.7 -76.7886 354.798 -76.7886 -11320.4 31.4723 375.908 35.6933 -13307 GPRESSURE: 411200 644.311 129.342 169.553 -36.9024 1017.12 -195.566 369.918 -11.9753 -1135.45 PRESSAVG: 411200 649.764 -88.7748 66.577 -88.7748 577.086 57.6954 90.2946 62.8166 -1351.49 GPRESSAVG: 411200 647.711 -90.8555 82.5532 -83.0224 576.274 55.3575 92.5539 82.594 -1348.61 ENERGY: 411200 6383.7215 12217.0295 5073.1447 249.5718 -113408.5736 994.8048 2.2350 0.0000 35210.0089 -53278.0573 308.4882 -88488.0662 -53094.1961 308.1091 -12034.0525 175.3282 455024.9407 -41.5481 -41.5403 SMD 411300 -7.68605 -13.4239 1.66643 0 0 -139.455 PRESSURE: 411300 -11708.5 -296.441 -90.7975 -296.441 -11519.4 -97.742 -62.4411 -98.2729 -13578.2 GPRESSURE: 411300 514.006 -197.662 -15.2182 6.4073 529.866 -222.279 -179.576 -24.2324 -1242.51 PRESSAVG: 411300 626.963 -157.193 66.8409 -157.193 652.687 171.325 89.3601 175.293 -1186.81 GPRESSAVG: 411300 628.259 -156.065 55.4156 -155.078 643.561 174.573 90.2719 161.991 -1181.55 ENERGY: 411300 6328.1592 12286.4267 5042.3711 247.7178 -113623.4966 1300.6579 3.7583 0.0000 35187.1655 -53227.2402 308.2881 -88414.4057 -53040.4683 308.2009 -12268.7053 -66.2141 454294.4904 30.9472 30.0890 SMD 411400 -7.55248 -13.3384 1.57016 0 0 -106.359 PRESSURE: 411400 -12175.8 -95.6251 -164.244 -95.6251 -12323.4 -120.827 -137.688 -123.179 -13761.6 GPRESSURE: 411400 48.2107 112.313 -241.088 92.4513 99.1039 -88.9436 -190.2 94.691 -1599.63 PRESSAVG: 411400 608.607 -99.1742 21.4072 -99.1742 583.741 -30.0707 51.1196 -37.0219 -1126.88 GPRESSAVG: 411400 610.278 -95.6334 23.2014 -103.675 587.261 -23.421 49.507 -39.0067 -1129.06 ENERGY: 411400 6225.8691 12121.8380 5111.7954 274.5369 -113246.6414 983.1371 2.4994 0.0000 35243.5072 -53283.4583 308.7817 -88526.9654 -53093.4518 309.4725 -12753.5786 -484.1053 455425.7353 21.8213 22.8278 SMD 411500 -7.51416 -13.0795 1.53005 0 0 -92.7703 PRESSURE: 411500 -11451.4 -57.7839 245.703 -57.7839 -11398.2 -595.673 272.201 -598.452 -13071.1 GPRESSURE: 411500 751.549 109.444 93.557 54.6261 791.303 -424.987 184.496 -210.129 -742.271 PRESSAVG: 411500 766.349 -119.065 72.4418 -119.065 600.879 -12.81 97.7145 -14.8159 -1244.62 GPRESSAVG: 411500 762.838 -117.874 68.955 -126.302 609.695 -20.3904 93.423 -1.10272 -1250.31 ENERGY: 411500 6368.3526 12159.8692 5053.4815 248.0162 -113705.4934 1402.0016 2.8879 0.0000 35169.9498 -53300.9346 308.1372 -88470.8844 -53107.1387 308.0044 -11973.5405 266.8605 455065.1688 40.8697 40.7422 SMD 411600 -7.30494 -13.0814 1.5771 0 0 -109.464 PRESSURE: 411600 -11585.9 -195.766 360.994 -195.766 -11367.8 -292.935 389.715 -298.143 -13267.5 GPRESSURE: 411600 605.548 -212.562 167.239 -31.9641 701.274 -141.386 182.916 6.58596 -973.515 PRESSAVG: 411600 571.954 -89.1505 85.8939 -89.1505 580.586 -61.4404 112.922 -62.3798 -1148.47 GPRESSAVG: 411600 575.989 -93.9535 85.9792 -72.6404 575.762 -58.2535 107.705 -75.7987 -1145.1 ENERGY: 411600 6322.7839 12255.9785 5047.4411 243.5081 -113836.2083 1430.5849 2.8330 0.0000 35398.2348 -53134.8441 310.1373 -88533.0789 -52948.2807 308.6130 -12073.7354 111.1024 454219.0736 1.3573 2.2161 SMD 411700 -7.68626 -13.0308 1.68962 0 0 -148.901 PRESSURE: 411700 -12071.6 -51.1764 643.933 -51.1764 -11732.5 -46.991 665.146 -44.4991 -13850.7 GPRESSURE: 411700 259.776 -198.814 389.682 -83.5709 460.989 -148.435 510.441 -3.88712 -1596.5 PRESSAVG: 411700 536.082 -92.9631 85.0652 -92.9631 698.995 -41.2669 109.136 -43.0498 -1272.63 GPRESSAVG: 411700 534.079 -98.3775 91.2965 -95.9565 703.626 -43.0594 120.535 -37.8502 -1272.43 ENERGY: 411700 6351.6433 12129.6721 5030.5974 252.1460 -113297.5692 1151.2978 2.1980 0.0000 35116.9500 -53263.0646 307.6729 -88380.0146 -53082.3485 309.0433 -12551.5922 -291.9102 455649.4204 -12.5173 -11.5750 SMD 411800 -7.42929 -13.3457 1.69776 0 0 -152.077 PRESSURE: 411800 -11955.8 -94.5124 129.835 -94.5124 -11692.9 -38.3586 152.728 -52.0284 -13768.4 GPRESSURE: 411800 232.026 -103.015 23.7536 -177.352 616.412 123.119 215.711 19.9532 -1575.54 PRESSAVG: 411800 587.155 7.47439 184.282 7.47439 682.521 -3.94362 202.38 -9.75196 -1236.89 GPRESSAVG: 411800 592.84 15.4292 187.773 2.45537 672.059 -9.69184 193.848 -12.4993 -1238.83 ENERGY: 411800 6346.5985 12273.3651 5088.4498 235.6772 -113241.7026 1004.6498 1.9252 0.0000 35095.9078 -53195.1293 307.4885 -88291.0370 -53011.3656 308.3153 -12472.3719 -242.3682 455129.8005 10.9278 8.6888 SMD 411900 -7.47162 -13.3261 1.49322 0 0 -81.3662 PRESSURE: 411900 -11137.1 154.677 -85.5044 154.677 -11839 -82.7812 -67.7723 -103.307 -13392.9 GPRESSURE: 411900 710.297 -0.592313 92.9637 62.2077 554.277 -1.52065 186.975 -51.1003 -1043.41 PRESSAVG: 411900 624.872 -93.7121 1.56695 -93.7121 648.758 -19.6231 17.8306 -34.1874 -1275.9 GPRESSAVG: 411900 619.064 -90.3618 3.80322 -89.8495 650.34 -1.99557 19.1808 -37.4635 -1273.87 ENERGY: 411900 6392.4305 12290.0868 5005.0279 246.5454 -113212.1310 1029.8273 3.1140 0.0000 35093.7542 -53151.3449 307.4696 -88245.0991 -52964.4913 308.7096 -12122.9940 73.7197 454193.8800 -0.7573 -1.4893 SMD 412000 -7.75698 -13.4348 1.02282 -0 0 81.6992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 412000 -10907.4 -114.499 113.543 -114.499 -11547.1 121.914 125.208 106.28 -13368.7 GPRESSURE: 412000 1102.75 81.6403 211.227 -90.2355 861.953 -90.898 187.565 -23.5391 -1128.4 PRESSAVG: 412000 581.679 -57.1362 100.63 -57.1362 556.138 -79.4801 119.242 -98.9049 -1192.76 GPRESSAVG: 412000 577.005 -51.2255 86.3682 -56.3759 559.554 -83.5107 127.238 -97.0225 -1196.33 TIMING: 412000 CPU: 9395.82, 0.0226582/step Wall: 9395.82, 0.0226582/step, 35.1706 hours remaining, 175.964844 MB of memory 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 6320.7083 12278.6338 5039.1362 259.6490 -113732.2346 1363.5587 2.9305 0.0000 35399.3346 -53068.2834 310.1470 -88467.6181 -52878.3243 309.1220 -11941.0970 278.7663 453831.8362 -18.3155 -19.9252 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 -7.47164 -13.4025 1.23976 -0 0 5.99061 PRESSURE: 412100 -11108.9 -87.4152 408.003 -87.4152 -11549.9 34.1145 436.105 16.6757 -13597 GPRESSURE: 412100 770.892 -25.4542 347.447 17.3782 605.258 -87.7197 406.039 -123.744 -1293.35 PRESSAVG: 412100 561.546 -67.728 34.6637 -67.728 740.367 -105.322 53.0688 -119.937 -1279.95 GPRESSAVG: 412100 565.417 -71.9866 33.1552 -62.8959 742.699 -124.741 50.114 -122.563 -1274.07 ENERGY: 412100 6315.9134 12200.4601 5088.8264 244.8753 -113103.0865 1133.4862 4.1129 0.0000 35065.1948 -53050.2174 307.2194 -88115.4122 -52870.7083 309.6668 -12085.2776 27.6012 454634.1216 7.3210 11.3489 SMD 412200 -7.64909 -13.584 1.19221 -0 0 22.1603 PRESSURE: 412200 -11659.8 99.643 133.927 99.643 -11344 -176.312 157.634 -194.791 -13636.5 GPRESSURE: 412200 613.376 -5.54308 196.339 58.0102 624.547 -122.923 192.98 -29.2017 -1261.17 PRESSAVG: 412200 613.199 -122.12 130.569 -122.12 653.481 16.8877 153.24 4.25257 -1271.39 GPRESSAVG: 412200 623.644 -127.115 136.563 -123.193 654.154 30.8247 154.021 -0.293798 -1273.21 ENERGY: 412200 6313.2537 12219.5720 5089.2786 246.7364 -113393.1550 1233.2985 2.9285 0.0000 35259.2309 -53028.8564 308.9195 -88288.0873 -52847.7249 309.0342 -12213.4495 -7.7484 453174.2472 -1.5711 1.5294 LDB: ============= START OF LOAD BALANCING ============== 9409.04 LDB: ============== END OF LOAD BALANCING =============== 9409.04 SMD 412300 -7.95799 -13.627 1.59761 0 0 -119.022 PRESSURE: 412300 -11687.3 -116.053 51.9877 -116.053 -11780 -233.545 58.7457 -225.261 -13463.7 GPRESSURE: 412300 920.625 14.6124 -73.076 53.9927 544.815 -143.974 -91.4638 -123.39 -1026.1 PRESSAVG: 412300 592.353 15.8606 79.4835 15.8606 562.196 -86.6989 89.4347 -87.8601 -1170.44 GPRESSAVG: 412300 587.636 15.0909 74.8796 9.17667 565.388 -93.3047 95.2224 -74.3015 -1172.36 ENERGY: 412300 6441.0876 12243.9104 5151.8591 246.1546 -113108.1982 993.6599 1.5084 0.0000 35028.3472 -53001.6710 306.8966 -88030.0181 -52820.6956 309.4763 -12310.3359 146.4460 454079.3304 -5.2969 -6.4442 LDB: ============= START OF LOAD BALANCING ============== 9411.32 LDB: TIME 9411.33 LOAD: AVG 1.56602 MAX 1.60879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28634 LDB: TIME 9411.33 LOAD: AVG 1.56602 MAX 1.60879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28634 LDB: ============== END OF LOAD BALANCING =============== 9411.33 SMD 412400 -7.51297 -13.1379 1.67396 0 0 -145.893 PRESSURE: 412400 -11738.1 -453.471 141.922 -453.471 -12030.9 370.522 149.283 376.46 -13809.7 GPRESSURE: 412400 560.808 -280.068 204.574 -196.288 261.476 471.157 79.3073 -26.3164 -1379.49 PRESSAVG: 412400 514.183 -12.3264 152.124 -12.3264 631.288 38.9778 165.622 41.3621 -1202.27 GPRESSAVG: 412400 512.773 -11.1449 167.356 -12.337 633.347 36.6729 157.558 36.1511 -1204.88 ENERGY: 412400 6418.0398 12444.8656 5068.7830 244.7216 -113385.9438 1083.4808 1.5151 0.0000 35172.5048 -52952.0331 308.1596 -88124.5379 -52761.2464 310.1531 -12526.2120 -185.7339 454030.7119 -18.9336 -19.5865 SMD 412500 -7.74056 -13.2318 1.45347 0 0 -69.643 PRESSURE: 412500 -11284.9 -4.05284 -17.2505 -4.05284 -11188.6 104.088 0.120996 104.871 -13541.1 GPRESSURE: 412500 710.016 293.589 127.674 148.465 839.98 55.3207 236.338 152.887 -1211.04 PRESSAVG: 412500 626.829 -55.6193 8.58128 -55.6193 668.476 -64.1586 21.3645 -65.973 -1313.23 GPRESSAVG: 412500 623.79 -58.7756 -1.03437 -49.8028 656.008 -62.3338 31.4993 -68.7615 -1313.19 ENERGY: 412500 6397.5444 12277.9807 5073.8966 247.4365 -113302.7010 1187.6658 2.9338 0.0000 35103.6890 -53011.5541 307.5567 -88115.2432 -52827.6645 308.9541 -12004.8788 112.9843 454301.5156 -5.9759 -11.1298 SMD 412600 -7.58472 -13.139 1.82279 0 0 -198.289 PRESSURE: 412600 -11664.5 -96.8045 215.645 -96.8045 -11501 157.554 232.089 160.541 -13875.7 GPRESSURE: 412600 356.51 -11.0158 209.418 -15.1543 689.521 10.6543 -35.8661 19.1706 -1642 PRESSAVG: 412600 666.271 -42.9881 141.958 -42.9881 575.548 22.4004 158.536 22.6105 -1224.58 GPRESSAVG: 412600 649.836 -35.8095 144.599 -39.8707 590.697 25.0474 149.595 23.6734 -1221.56 ENERGY: 412600 6337.4273 12175.6418 5072.3036 226.2911 -113346.9656 1154.5636 1.2154 0.0000 35412.0332 -52967.4896 310.2582 -88379.5227 -52781.2404 309.1220 -12347.0439 -198.6574 455418.1931 5.7465 6.3247 SMD 412700 -7.59693 -13.1681 1.48683 0 0 -81.9252 PRESSURE: 412700 -11572 134.255 329.936 134.255 -11499.8 -30.8115 355.69 -36.7822 -13075.4 GPRESSURE: 412700 852.312 130.667 127.471 120.476 782.287 -39.7006 204.786 -150.479 -741.892 PRESSAVG: 412700 638.415 -78.8695 138.613 -78.8695 511.061 -48.3539 161.241 -49.5405 -1221.98 GPRESSAVG: 412700 655.265 -74.0061 131.885 -92.2085 512.578 -54.736 156.028 -54.6035 -1217.86 ENERGY: 412700 6383.4292 12088.7285 5051.3943 254.3570 -113295.3524 1222.3799 2.2309 0.0000 35351.8635 -52940.9690 309.7310 -88292.8326 -52749.9199 309.7946 -12049.0582 297.5691 454129.5316 -24.1677 -16.6721 SMD 412800 -7.37202 -13.3298 2.01128 0 0 -264.466 PRESSURE: 412800 -11453.3 -212.03 363.542 -212.03 -11589.2 171.903 401.962 156.415 -12640.2 GPRESSURE: 412800 675.12 -85.264 296.397 -160.493 655.007 192.402 54.4552 94.6962 -613.948 PRESSAVG: 412800 592.041 31.3911 159.146 31.3911 628.025 -64.8207 188.512 -71.5447 -1189.62 GPRESSAVG: 412800 592.421 24.3232 171.638 24.1316 624.742 -49.4462 183.455 -78.4414 -1202.8 ENERGY: 412800 6362.5889 12292.1811 5120.7976 235.2362 -113519.2645 1338.9908 2.2022 0.0000 35267.2927 -52899.9749 308.9901 -88167.2676 -52721.9902 309.8034 -11894.2117 238.7266 454182.8720 10.1484 4.7861 SMD 412900 -7.92667 -13.0784 1.41053 0 0 -56.1162 PRESSURE: 412900 -11572.3 57.1109 634.445 57.1109 -11593.3 -312.839 657.149 -317.044 -13614.8 GPRESSURE: 412900 697.504 -191.532 249.476 54.7815 859.75 -174.939 413.213 -215.774 -1092.84 PRESSAVG: 412900 733.78 -106.776 157.828 -106.776 627.424 -93.5097 185.552 -102.646 -1347.06 GPRESSAVG: 412900 731.628 -117.638 153.245 -105.621 621.501 -95.7244 190.818 -97.363 -1340.87 ENERGY: 412900 6459.5960 12284.7311 5041.7495 259.8216 -113581.6255 1357.4490 2.0209 0.0000 35319.4308 -52856.8266 309.4469 -88176.2574 -52674.3444 310.1103 -12260.1714 154.8059 453910.0565 4.7140 4.0877 SMD 413000 -7.60437 -13.2419 1.95427 0 0 -245.354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 413000 -11274.1 -20.4849 733.165 -20.4849 -11436.2 -76.8869 758.446 -79.4635 -13689.8 GPRESSURE: 413000 730.698 -131.525 188.969 -120.38 821.33 -123.976 404.013 69.5485 -1653.59 PRESSAVG: 413000 642.78 5.34444 266.388 5.34444 665.385 -123.869 288.938 -122.881 -1339.33 GPRESSAVG: 413000 644.787 13.168 253.231 16.2236 675.733 -126.715 289.146 -111.078 -1338.8 TIMING: 413000 CPU: 9418.61, 0.02279/step Wall: 9418.61, 0.02279/step, 35.3689 hours remaining, 175.964844 MB of memory 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 6400.0240 12139.0993 5086.8100 243.9576 -113599.3417 1283.9770 2.5279 0.0000 35464.4351 -52978.5107 310.7173 -88442.9458 -52789.7491 310.5291 -12133.3513 -33.8543 454100.1240 -10.3881 -6.0938 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 -7.32719 -13.1111 2.25364 0 0 -349.703 PRESSURE: 413100 -11715.8 67.1775 430.24 67.1775 -11914.1 168.18 460.593 154.363 -13911.9 GPRESSURE: 413100 80.9123 135.001 157.552 24.6402 366.58 230.732 461.045 176.712 -1912.3 PRESSAVG: 413100 696.632 -70.0356 262.593 -70.0356 723.237 -84.1472 292.388 -95.7484 -1347.53 GPRESSAVG: 413100 695.459 -74.4555 274.22 -70.929 712.938 -87.6029 309.011 -92.8695 -1347.2 ENERGY: 413100 6432.5833 12129.6004 5084.3299 247.7378 -113218.5249 1057.7084 2.4393 0.0000 35201.5601 -53062.5657 308.4142 -88264.1258 -52883.3415 309.7698 -12513.9130 -488.2696 455954.9775 24.1143 20.3987 SMD 413200 -7.5987 -13.3742 1.67495 0 0 -149.015 PRESSURE: 413200 -11737.7 -303.338 228.319 -303.338 -11910.5 -187.543 251.298 -202.556 -14156.9 GPRESSURE: 413200 480.615 -203.459 214.091 -298.403 540.277 -55.3927 120.136 -182.545 -1795.51 PRESSAVG: 413200 693.891 -136.794 205.813 -136.794 648.945 27.6938 226.377 16.3606 -1297.23 GPRESSAVG: 413200 700.758 -127.65 207.092 -137.603 645.254 30.3675 218.028 2.50137 -1299.46 ENERGY: 413200 6393.8662 12185.3693 5043.4090 249.5381 -113356.8441 1143.2974 2.4416 0.0000 35319.8988 -53019.0237 309.4510 -88338.9225 -52837.8266 309.2252 -12601.6961 -258.2065 455894.4349 15.2028 15.5171 SMD 413300 -7.89845 -13.2478 2.01845 0 0 -268.694 PRESSURE: 413300 -10867.2 -309.457 449.295 -309.457 -11465.9 -341.368 466.851 -337.116 -13018.4 GPRESSURE: 413300 920.084 -342.026 380.105 -146.464 764.713 -36.6469 424.456 -221.107 -692.957 PRESSAVG: 413300 644.709 -109.703 178.85 -109.703 653.67 -42.4911 197.747 -48.3458 -1378.52 GPRESSAVG: 413300 647.091 -123.12 178.187 -98.0178 651.854 -39.8011 189.857 -50.9931 -1375.46 ENERGY: 413300 6313.4356 12193.5197 5116.7198 232.5694 -113566.9090 1450.5273 2.1825 0.0000 35356.6116 -52901.3431 309.7726 -88257.9546 -52711.8081 309.9623 -11783.8315 330.6134 454873.4685 -26.7149 -25.5047 SMD 413400 -7.62452 -13.3711 1.73325 0 0 -169.962 PRESSURE: 413400 -11180 -138.096 280.226 -138.096 -10891.4 -98.6109 313.552 -101.26 -13306.4 GPRESSURE: 413400 727.613 -66.8576 112.412 -103.385 1105.39 -10.7544 86.9672 122.787 -1041.83 PRESSAVG: 413400 548.655 -161.3 166.203 -161.3 782.441 -131.311 192.383 -132.444 -1321.92 GPRESSAVG: 413400 539.907 -158.1 149.119 -178.418 785.972 -133.825 199.115 -116.495 -1320.34 ENERGY: 413400 6334.2695 12263.9947 5042.7765 234.2243 -113381.4999 1302.2073 3.0782 0.0000 35264.2814 -52936.6680 308.9637 -88200.9494 -52754.6065 309.9487 -11792.6338 263.7260 456288.8075 3.0592 1.8450 SMD 413500 -7.71675 -13.5858 2.1942 0 0 -330.444 PRESSURE: 413500 -11880.6 201.399 231.734 201.399 -11472.3 -151.348 265.021 -155.833 -13439.8 GPRESSURE: 413500 514.693 55.4398 194.856 259.609 573.793 -159.426 206.19 -47.029 -1178.29 PRESSAVG: 413500 614.961 -146.483 186.941 -146.483 609.044 -64.5924 217.737 -63.0607 -1282.07 GPRESSAVG: 413500 616.99 -136.273 194.068 -140.467 609.515 -58.2761 218.003 -67.6214 -1282.01 ENERGY: 413500 6330.6385 12182.7498 5052.0050 256.1239 -112919.7190 1182.4257 2.2562 0.0000 35132.8684 -52780.6515 307.8123 -87913.5199 -52597.1631 309.1911 -12264.2333 -29.9362 458016.7968 -19.3544 -18.5030 SMD 413600 -7.72801 -13.4637 1.67644 0 0 -150.921 PRESSURE: 413600 -11782.1 -595.519 135.887 -595.519 -11338.9 34.6524 157.226 16.6319 -13338.2 GPRESSURE: 413600 426.637 -580.498 126.498 -481.898 677.662 -82.8861 167.096 88.9448 -1470.13 PRESSAVG: 413600 529.098 -228.155 163.913 -228.155 659.857 -43.6525 190.235 -58.8109 -1231.4 GPRESSAVG: 413600 534.754 -221.498 176.452 -221.42 654.292 -43.3407 185.006 -76.7288 -1236.68 ENERGY: 413600 6366.8996 12265.3660 5040.2926 228.2982 -113315.9251 1215.8978 1.7334 0.0000 35347.9189 -52849.5186 309.6965 -88197.4375 -52665.1010 309.7232 -12153.0691 -121.9447 456577.7934 -14.1497 -15.8778 SMD 413700 -7.85917 -13.1719 1.73696 0 0 -172.295 PRESSURE: 413700 -11726.6 -390.161 136.961 -390.161 -11743.6 -46.2919 155.909 -54.1773 -13884.7 GPRESSURE: 413700 158.237 -447.177 149.008 -383.39 383.956 67.2006 97.0111 -141.588 -1833.97 PRESSAVG: 413700 669.844 -172.399 68.2167 -172.399 688.407 22.3688 84.2862 8.98832 -1321.41 GPRESSAVG: 413700 663.066 -186.865 57.045 -175.799 692.383 7.41397 93.9894 26.6234 -1317.78 ENERGY: 413700 6401.7013 12272.7050 5140.6764 257.6283 -113024.8415 1009.3444 2.0087 0.0000 35161.7966 -52778.9808 308.0658 -87940.7773 -52591.0192 309.7447 -12451.6169 -430.5911 457471.6483 12.2791 12.5575 SMD 413800 -7.75754 -13.4651 1.75492 0 0 -178.882 PRESSURE: 413800 -11330.2 -118.438 254.849 -118.438 -11399 409.97 273.455 397.243 -12857.4 GPRESSURE: 413800 987.261 14.7261 111.402 -68.6174 770.122 -28.2894 172.865 -30.1978 -843.477 PRESSAVG: 413800 640.298 -152.305 172.001 -152.305 649.607 155.948 189.679 147.41 -1316.26 GPRESSAVG: 413800 640.904 -146.603 175.714 -157.065 653.837 164.31 177.787 140.049 -1318.94 ENERGY: 413800 6265.8992 12197.5426 5096.5045 249.2569 -113309.6450 1360.5867 1.2149 0.0000 35427.4764 -52711.1637 310.3935 -88138.6401 -52522.1360 309.7696 -11862.2307 304.6356 455808.2506 -8.7834 -8.0680 SMD 413900 -7.65359 -13.4095 2.00998 0 0 -267.836 PRESSURE: 413900 -11249.4 -100.817 248.287 -100.817 -11085.8 131.872 268.871 118.161 -12917.6 GPRESSURE: 413900 1033.91 -42.5471 196.879 -30.9155 966.545 -216.07 -5.22578 -124.179 -614.355 PRESSAVG: 413900 595.577 -118.076 136.998 -118.076 756.633 12.6274 152.905 5.08177 -1342.88 GPRESSAVG: 413900 595.368 -117.773 135.803 -112.417 756.057 9.74236 164.14 8.36287 -1341.87 ENERGY: 413900 6326.0507 12166.7156 4997.9240 240.1072 -113357.2270 1439.4331 2.1554 0.0000 35382.7087 -52802.1323 310.0013 -88184.8410 -52614.6947 310.4661 -11750.9057 462.0323 454837.0059 3.1116 3.1849 SMD 414000 -7.94764 -13.6081 2.54604 0 0 -454.407 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 414000 -11497.9 67.4679 516.053 67.4679 -11242.9 -117.799 532.272 -129.104 -13723.6 GPRESSURE: 414000 597.491 -94.1895 284.864 25.3632 858.056 -224.761 159.246 -214.406 -1250.28 PRESSAVG: 414000 720.778 -45.2372 231.786 -45.2372 708.731 -38.8469 254.328 -56.1394 -1448.81 GPRESSAVG: 414000 719.526 -48.9164 235.844 -44.2866 708.391 -38.4665 248.005 -56.775 -1443.79 TIMING: 414000 CPU: 9441.38, 0.0227715/step Wall: 9441.38, 0.0227715/step, 35.3338 hours remaining, 175.964844 MB of memory 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 6325.3715 12225.5435 5100.0563 269.2981 -113127.0000 1153.5622 3.6588 0.0000 35163.5370 -52885.9727 308.0810 -88049.5097 -52698.9135 310.0511 -12154.8139 68.4220 455613.9595 -6.4340 -5.2906 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 -7.75259 -13.3104 1.97031 0 0 -254.749 PRESSURE: 414100 -11436.2 -22.3373 206.752 -22.3373 -11301.7 85.3198 213.545 83.0924 -13300 GPRESSURE: 414100 900.448 -137.559 117.187 10.8237 707.276 250.638 30.5017 1.79375 -791.773 PRESSAVG: 414100 640.984 -125.516 46.1088 -125.516 821.867 -11.131 55.1856 -18.8539 -1484.2 GPRESSAVG: 414100 648.184 -131.603 41.8239 -128.072 820.025 -12.1205 59.4668 -15.5673 -1485.01 ENERGY: 414100 6394.6220 12250.4451 5069.0083 235.2909 -113348.2682 1237.3206 1.5329 0.0000 35226.8102 -52933.2382 308.6354 -88160.0484 -52752.6883 309.1703 -12012.6493 271.9837 454064.7958 -7.1154 -5.6010 SMD 414200 -7.60088 -12.9935 1.57477 0 0 -117.687 PRESSURE: 414200 -12322.2 -229.928 233.959 -229.928 -11766.9 -134.686 244.956 -140.2 -13706.1 GPRESSURE: 414200 75.5673 -121 220.768 -202.473 53.2782 41.5711 347.09 -150.677 -1573.58 PRESSAVG: 414200 579.414 -135.828 122.063 -135.828 796.785 -78.9143 133.218 -85.6002 -1338.9 GPRESSAVG: 414200 568.891 -137.095 124.127 -128.053 799.359 -77.2161 135.46 -91.2429 -1347.23 ENERGY: 414200 6346.2491 12199.0041 5072.7263 246.3329 -112931.9238 777.6171 1.4683 0.0000 35402.2300 -52886.2959 310.1723 -88288.5259 -52690.9918 309.9278 -12598.3878 -481.5768 455535.2348 12.4317 7.0079 SMD 414300 -7.66486 -13.2759 1.41962 0 0 -64.1366 PRESSURE: 414300 -11872.9 258.365 191.67 258.365 -11436.1 63.7651 201.228 41.1125 -13433 GPRESSURE: 414300 429.89 -14.3347 162.044 -80.2027 826.368 63.9905 160.339 145.224 -1509.31 PRESSAVG: 414300 534.475 -77.8705 168.554 -77.8705 746.788 -66.0184 184.552 -81.977 -1351.01 GPRESSAVG: 414300 537.017 -67.2689 166.939 -79.6144 749.722 -71.3972 189.267 -79.1405 -1353.09 ENERGY: 414300 6449.6829 12190.7128 5045.9074 236.7858 -113327.8951 1310.6482 2.6833 0.0000 35199.9951 -52891.4795 308.4005 -88091.4746 -52712.0094 310.0051 -12247.3543 -84.3497 454708.0412 -23.2496 -22.1154 SMD 414400 -7.75622 -13.3736 1.67271 0 0 -152.405 PRESSURE: 414400 -11378.9 -110.471 161.868 -110.471 -11210.5 98.0478 168.679 76.1593 -12364.1 GPRESSURE: 414400 741.472 -193.965 197.944 -167.347 1198.65 226.404 290.149 -58.6656 -440.55 PRESSAVG: 414400 487.423 -107.258 145.585 -107.258 783.946 -8.47108 155.676 -29.7073 -1272.03 GPRESSAVG: 414400 487.383 -110.025 152.105 -112.538 785.878 -3.07611 149.96 -22.915 -1264.9 ENERGY: 414400 6313.2154 12074.2016 5083.9805 245.0180 -113448.2144 1399.5540 2.2317 0.0000 35368.2148 -52961.7983 309.8743 -88330.0132 -52779.6164 309.8965 -11651.1719 499.8582 453931.1471 -0.2195 2.7866 SMD 414500 -8.14291 -13.3595 1.72636 0 0 -171.39 PRESSURE: 414500 -12002.7 -364.419 122.77 -364.419 -11745.2 111.473 124.945 88.1311 -13534.4 GPRESSURE: 414500 119.28 -296.923 112.644 -157.482 529.555 -139.511 -1.01536 -93.379 -1455.93 PRESSAVG: 414500 498.427 -218.741 66.8143 -218.741 733.906 -28.0323 71.1318 -54.1817 -1212.33 GPRESSAVG: 414500 499.364 -214.079 64.486 -213.08 722.788 -30.3721 69.8378 -61.4304 -1212.45 ENERGY: 414500 6379.4301 12205.3524 5072.4750 251.5960 -113300.3523 1190.1822 1.6595 0.0000 35220.4142 -52979.2429 308.5794 -88199.6571 -52788.9757 309.7914 -12427.4352 -269.0325 455977.4320 6.6680 3.2326 SMD 414600 -7.85145 -13.3011 1.92417 0 0 -240.457 PRESSURE: 414600 -11427 -125.871 122.043 -125.871 -11507.4 -37.7315 125.362 -52.2547 -13329.6 GPRESSURE: 414600 614.696 91.6013 105.788 5.75415 563.601 -31.4998 -30.368 -44.5097 -1033.72 PRESSAVG: 414600 466.118 -150.262 -69.4085 -150.262 663.304 -16.187 -66.4526 -31.9983 -1105.76 GPRESSAVG: 414600 476.58 -153.714 -68.7142 -156.357 662.228 -10.2391 -70.7391 -35.8045 -1105.93 ENERGY: 414600 6348.5242 12260.9741 5065.7191 237.5766 -113205.4628 1079.7434 1.6677 0.0000 35103.6112 -53107.6465 307.5560 -88211.2577 -52923.6044 309.2261 -12087.9650 48.1928 456109.4232 7.8888 10.9590 SMD 414700 -7.71976 -13.0874 1.61742 0 0 -134.241 PRESSURE: 414700 -11629 -457.311 -260.065 -457.311 -11539.5 -73.2089 -251.291 -90.6889 -13161.6 GPRESSURE: 414700 715.388 -318.475 -354.263 -145.529 735.25 -17.2829 -284.963 43.0677 -842.405 PRESSAVG: 414700 520.09 -265.897 -24.0954 -265.897 635.656 -20.9301 -12.8289 -39.8654 -1153.35 GPRESSAVG: 414700 523.891 -259.157 -15.3031 -261.704 648.328 -18.3041 -5.85501 -38.807 -1155.8 ENERGY: 414700 6359.8592 12243.3580 5126.8313 231.7879 -113466.2965 1206.0354 2.1321 0.0000 35220.6665 -53075.6262 308.5816 -88296.2926 -52891.3163 308.5880 -12110.0117 202.7443 454643.7319 0.7984 5.4719 SMD 414800 -7.6644 -12.9339 1.7832 0 0 -192.18 PRESSURE: 414800 -11945.5 -441.128 -136.314 -441.128 -11980.8 -225.455 -125.66 -243.207 -13389.6 GPRESSURE: 414800 368.059 -234.434 -106.387 -259.786 330.121 -55.7117 -36.6474 -106.953 -1187.01 PRESSAVG: 414800 538.111 -158.84 105.723 -158.84 676.217 -17.6113 115.272 -36.3405 -1156.51 GPRESSAVG: 414800 527.639 -164.468 91.8045 -166.421 671.199 -19.5067 115.12 -29.2014 -1158.16 ENERGY: 414800 6463.0694 12306.9347 5061.4765 249.0266 -113098.3837 1128.2538 2.5631 0.0000 34850.7616 -53036.2979 305.3407 -87887.0595 -52857.4647 308.8536 -12438.6089 -162.9448 456454.1261 19.2724 13.5586 SMD 414900 -7.20674 -12.9507 1.74634 0 0 -179.72 PRESSURE: 414900 -11739.3 -371.754 98.2314 -371.754 -11491.2 339.209 114.771 313.195 -13487.1 GPRESSURE: 414900 699.757 -226.228 224.518 -312.205 690.252 124.893 168.807 225.113 -1152.94 PRESSAVG: 414900 598.352 -200.301 9.25342 -200.301 512.069 16.9002 19.9578 -5.92466 -1123.57 GPRESSAVG: 414900 601.24 -196.371 14.8116 -196.549 508.247 6.87771 5.64838 -16.026 -1122.16 ENERGY: 414900 6425.3882 12122.4252 5054.6991 258.7944 -113484.7542 1379.9978 2.0603 0.0000 35228.7286 -53012.6607 308.6522 -88241.3893 -52827.3219 308.7790 -12239.2315 79.0221 455377.9626 -4.3813 -4.2243 SMD 415000 -7.70377 -13.1773 1.61012 0 0 -132.746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 415000 -11114.2 -254.047 107.57 -254.047 -11569.2 191.557 114.132 176.519 -13193.4 GPRESSURE: 415000 887.863 -46.0366 88.5476 -127.592 578.978 65.9969 260.623 86.8386 -956.39 PRESSAVG: 415000 637.512 -135.899 30.9292 -135.899 633.467 81.0356 39.2921 66.1562 -1233.5 GPRESSAVG: 415000 636.157 -145.952 27.8403 -126.822 636.164 85.5529 44.5002 70.9545 -1229.25 TIMING: 415000 CPU: 9464.28, 0.0228998/step Wall: 9464.28, 0.0228998/step, 35.5265 hours remaining, 175.964844 MB of memory 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 6399.1886 12182.2499 5047.1894 266.8184 -113577.2998 1254.9623 1.3302 0.0000 35421.4719 -53004.0892 310.3409 -88425.5611 -52814.8486 309.8427 -11958.9175 170.1502 454251.4006 12.4948 14.3572 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 -7.86114 -13.1261 1.74706 0 0 -180.665 PRESSURE: 415100 -11000.5 -216.348 -271.981 -216.348 -11596.1 77.6842 -271.631 70.9826 -12531.4 GPRESSURE: 415100 1231.95 -126.85 -143.395 -50.6441 880.086 30.8387 -28.0994 45.9222 -471.14 PRESSAVG: 415100 515.499 -178.412 38.3326 -178.412 620.642 60.0598 44.4509 47.6807 -1117.08 GPRESSAVG: 415100 519.234 -170.906 43.2039 -186.79 621.41 67.9018 43.9183 45.7731 -1123.37 ENERGY: 415100 6357.3563 12174.5455 5067.7235 249.1195 -113343.7538 1236.5946 0.8550 0.0000 35140.8091 -53116.7504 307.8819 -88257.5594 -52930.4491 309.3979 -11709.3416 546.9644 454012.8951 6.3553 5.7572 SMD 415200 -7.83038 -13.2578 1.39015 0 0 -57.0263 PRESSURE: 415200 -11965.2 -333.083 -115.128 -333.083 -11440.6 -164.709 -119.544 -171.031 -13180 GPRESSURE: 415200 467.033 -370.209 -141.943 -374.067 750.2 -81.8012 -8.90359 -139.773 -1307.74 PRESSAVG: 415200 629.937 -162.357 -24.0243 -162.357 646.982 -34.9641 -21.5965 -47.155 -1201.71 GPRESSAVG: 415200 629.668 -163.489 -36.1137 -164.47 647.51 -45.9602 -12.5829 -50.7296 -1203.65 ENERGY: 415200 6441.3626 12139.0170 5082.1580 259.2775 -113302.1259 1006.2546 0.9677 0.0000 35193.1553 -53179.9331 308.3405 -88373.0884 -52997.5078 308.4890 -12195.2886 -30.1698 453718.4547 25.0681 24.5089 SMD 415300 -7.66117 -13.2022 1.49246 0 0 -92.9128 PRESSURE: 415300 -12215.6 -519.261 343.733 -519.261 -11533.5 53.9553 343.932 36.7645 -13120 GPRESSURE: 415300 124.064 -447.287 308.519 -370.151 420.619 122.5 214.588 150.39 -1299.79 PRESSAVG: 415300 517.91 -233.447 6.20915 -233.447 617.493 -15.9317 7.24709 -29.217 -1037.98 GPRESSAVG: 415300 516.101 -228.053 13.6527 -232.509 617.442 -15.7504 8.23283 -25.014 -1029.96 ENERGY: 415300 6360.9893 12232.8769 5058.6089 226.6854 -113345.4867 1041.0235 1.3526 0.0000 35299.8256 -53124.1243 309.2751 -88423.9500 -52933.1193 308.6564 -12289.7051 -251.7025 454486.6021 32.4747 34.5268 SMD 415400 -7.56746 -12.9954 1.80388 0 0 -201.448 PRESSURE: 415400 -12028.7 -275.029 159.443 -275.029 -12277.6 -45.9947 173.668 -63.4985 -12995.4 GPRESSURE: 415400 511.712 -339.244 -33.3719 -245.818 399.902 -67.5314 111.546 -213.34 -1053.27 PRESSAVG: 415400 590.292 -149.24 -53.0854 -149.24 506.695 -71.0765 -47.1113 -85.7384 -1092.7 GPRESSAVG: 415400 585.965 -150.233 -56.178 -148.807 508.633 -64.2155 -38.1036 -81.7974 -1093.22 ENERGY: 415400 6414.6541 12172.3824 5014.8756 243.9636 -113431.1751 1283.4409 1.7700 0.0000 35180.7939 -53119.2947 308.2322 -88300.0886 -52937.8835 308.4066 -12433.8831 -47.2181 455417.4944 1.4277 0.4580 SMD 415500 -7.36785 -12.6274 1.96034 0 0 -256.147 PRESSURE: 415500 -11467.7 -379.444 -116.452 -379.444 -11190.9 172.875 -109.694 152.903 -13112.4 GPRESSURE: 415500 649.815 -394.297 -192.201 -255.502 855.477 64.1027 59.1884 30.8337 -1034.87 PRESSAVG: 415500 619.775 -142.182 24.5422 -142.182 589.601 34.9217 40.9035 14.4364 -1191.94 GPRESSAVG: 415500 610.618 -146.961 30.0055 -136.202 599.796 33.4676 25.5815 18.8201 -1191.35 ENERGY: 415500 6385.2380 12147.6997 4962.9457 245.5216 -113419.9407 1326.9488 1.7046 0.0000 35229.7620 -53120.1202 308.6613 -88349.8823 -52932.8493 308.8704 -11923.6308 156.8085 455628.8636 5.8117 6.3530 SMD 415600 -7.58803 -13.0558 1.99368 0 0 -268.079 PRESSURE: 415600 -12146.2 -560.899 -268.139 -560.899 -11618.6 426.09 -262.535 394.025 -13058.3 GPRESSURE: 415600 132.066 -449.965 -18.1641 -236.829 300.427 323.986 -105.23 165.054 -1139.36 PRESSAVG: 415600 494.519 -212.524 1.35959 -212.524 629.533 52.5145 6.82346 24.3885 -1144.01 GPRESSAVG: 415600 496.902 -205.187 3.77193 -223.835 616.622 49.6798 7.11525 16.9796 -1150.87 ENERGY: 415600 6483.4904 12131.9238 5046.0566 239.6132 -112887.3032 870.6400 2.5026 0.0000 34998.0319 -53115.0446 306.6310 -88113.0765 -52933.1128 308.5812 -12274.3705 -235.6231 455981.5655 -6.6529 -12.4486 SMD 415700 -7.86005 -12.9718 1.64475 0 0 -147.21 PRESSURE: 415700 -10973.9 -274.613 -417.826 -274.613 -11294.6 62.782 -411.185 36.2947 -13469.5 GPRESSURE: 415700 1096.49 -201.422 -53.1344 -135.195 948.667 -80.7597 -282.376 -87.9667 -1112.07 PRESSAVG: 415700 633.746 -185.034 14.7093 -185.034 566.885 -15.1117 21.2489 -42.3174 -1218.74 GPRESSAVG: 415700 651.33 -188.689 10.9986 -172.25 567.441 -14.7708 20.7145 -42.4155 -1214.15 ENERGY: 415700 6298.7379 12241.5059 4984.9807 266.2022 -113429.0877 1273.7288 3.3087 0.0000 35255.1680 -53105.4555 308.8839 -88360.6235 -52916.1709 308.3480 -11912.6683 311.0299 454513.7288 -6.0363 1.5388 SMD 415800 -7.26285 -12.5616 1.82947 0 0 -211.725 PRESSURE: 415800 -10916.8 -242.019 -589.98 -242.019 -11012.6 80.861 -578.388 52.432 -12901.8 GPRESSURE: 415800 1228.71 -179.208 -327.388 -174.009 1169.59 16.4168 -316.693 3.85933 -615.968 PRESSAVG: 415800 649.395 -80.1126 -98.8145 -80.1126 629.449 102.952 -86.8614 74.007 -1232.48 GPRESSAVG: 415800 649.244 -76.289 -104.457 -87.2067 634.671 105.097 -88.2195 79.7851 -1228.3 ENERGY: 415800 6219.8211 12160.9787 5029.4956 236.3597 -113263.3694 1227.6979 3.5870 0.0000 35358.8368 -53026.5927 309.7921 -88385.4295 -52841.4219 309.3768 -11610.3970 594.1086 454886.9240 15.4545 18.5388 SMD 415900 -7.42414 -12.4885 1.63923 0 0 -145.986 PRESSURE: 415900 -12250.5 199.62 -378.039 199.62 -12142.4 52.0779 -368.355 38.3542 -13729.1 GPRESSURE: 415900 225.007 128.385 -320.537 -69.2034 25.2462 -0.560606 -263.466 -94.1885 -1661.97 PRESSAVG: 415900 639.224 -139.338 -167.191 -139.338 665.786 10.4876 -157.577 -8.34555 -1331.73 GPRESSAVG: 415900 641.929 -144.43 -164.529 -140.281 658.96 11.1245 -150.934 -1.55393 -1338.66 ENERGY: 415900 6399.2020 12141.2898 4975.2328 243.9942 -113055.1674 926.5123 2.2714 0.0000 35123.9338 -53242.7312 307.7341 -88366.6650 -53058.2835 308.5264 -12707.3440 -470.5717 455987.4718 -8.9059 -12.5912 SMD 416000 -7.70365 -12.9786 1.8282 0 0 -211.979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 416000 -11351.8 18.3564 -402.43 18.3564 -11809.9 -85.0017 -396.609 -91.7393 -14060.2 GPRESSURE: 416000 808.027 47.3795 -188.415 -187.091 520.419 77.168 -171.053 -66.4858 -1594.89 PRESSAVG: 416000 733.488 -59.1241 -135.294 -59.1241 529.761 -16.2658 -128.557 -27.7858 -1307.61 GPRESSAVG: 416000 718.831 -66.1797 -125.174 -70.7837 536.097 -8.36053 -134.221 -27.4315 -1302.34 TIMING: 416000 CPU: 9487.09, 0.022816/step Wall: 9487.09, 0.022816/step, 35.3901 hours remaining, 175.964844 MB of memory 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 6312.6971 12040.2647 5006.9261 252.9373 -113023.8913 998.7608 1.3707 0.0000 35137.8668 -53273.0677 307.8561 -88410.9346 -53082.4883 307.7304 -12407.3080 -88.8131 455666.3428 -14.7885 -15.8037 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 -7.62207 -12.9196 1.83283 0 0 -213.935 PRESSURE: 416100 -11504.1 17.618 -114.036 17.618 -11828.6 559.704 -100.548 544.165 -13377.9 GPRESSURE: 416100 470.871 -126.788 10.0551 -39.7835 467.817 441.195 -75.9882 362.353 -1277.57 PRESSAVG: 416100 664.214 -68.9139 -181.73 -68.9139 555.557 124.31 -175.772 115.19 -1200.73 GPRESSAVG: 416100 659.005 -68.8297 -190.811 -51.9445 549.521 118.219 -162.863 102.599 -1202.36 ENERGY: 416100 6350.2443 12165.8802 5000.9119 232.2817 -113368.8963 1271.2272 2.7966 0.0000 35150.1779 -53195.3764 307.9640 -88345.5543 -53005.9057 307.4911 -12236.8614 -112.9615 455953.0137 6.3472 2.0565 SMD 416200 -7.79584 -13.169 2.12938 0 0 -317.305 PRESSURE: 416200 -11296.6 372.053 -221.368 372.053 -11446.2 309.735 -205.489 284.202 -13616.2 GPRESSURE: 416200 643.244 115.427 -60.3478 108.195 756.662 116.859 66.5867 105.788 -1439.5 PRESSAVG: 416200 766.837 52.4525 -98.0504 52.4525 523.709 69.7383 -81.4622 50.4103 -1302.5 GPRESSAVG: 416200 765.583 56.5629 -86.6967 45.0983 527.938 75.9678 -90.3135 52.1102 -1310.77 ENERGY: 416200 6426.6714 12081.0465 5030.3068 247.4192 -113428.1416 1400.9136 2.1483 0.0000 35047.1346 -53192.5014 307.0612 -88239.6359 -53003.6862 308.6329 -12119.6550 -13.1994 456343.3656 -3.9847 -5.7500 LDB: ============= START OF LOAD BALANCING ============== 9500.34 LDB: ============== END OF LOAD BALANCING =============== 9500.34 SMD 416300 -7.80684 -13.1266 1.80916 0 0 -206.41 PRESSURE: 416300 -11597.4 -189.885 -228.163 -189.885 -12340.9 340.072 -214.841 310.687 -13512.5 GPRESSURE: 416300 319.043 -49.5991 -185.497 30.7314 -124.119 157.427 1.22773 87.1723 -1348.12 PRESSAVG: 416300 777.345 -22.652 -37.9498 -22.652 533.361 151.362 -24.4345 123.834 -1258.61 GPRESSAVG: 416300 794.26 -25.5266 -36.6586 -20.4487 523.92 141.045 -19.7277 136.066 -1255.41 ENERGY: 416300 6385.5211 12181.1226 5007.1006 252.9930 -112993.1805 940.9783 2.9980 0.0000 34985.7315 -53236.7354 306.5232 -88222.4669 -53054.1074 308.2534 -12483.5886 -384.3975 456918.4869 17.3649 20.9241 LDB: ============= START OF LOAD BALANCING ============== 9502.64 LDB: TIME 9502.64 LOAD: AVG 1.56393 MAX 1.61368 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28381 LDB: TIME 9502.64 LOAD: AVG 1.56393 MAX 1.61368 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28381 LDB: ============== END OF LOAD BALANCING =============== 9502.64 SMD 416400 -7.93448 -13.0767 1.95129 0 0 -256.132 PRESSURE: 416400 -11122.6 148.239 255.04 148.239 -11431.6 498.469 264.897 472.614 -13341.8 GPRESSURE: 416400 627.922 158.864 299.058 21.1913 534.774 107.092 210.074 -35.0174 -1127.89 PRESSAVG: 416400 681.325 -29.1204 37.5335 -29.1204 553.67 187.148 47.4095 162.109 -1303.93 GPRESSAVG: 416400 670.565 -17.518 30.3373 -29.8198 561.317 193.02 44.3256 151.32 -1301.58 ENERGY: 416400 6312.6474 12132.2913 5030.8003 246.4348 -112955.8547 1001.2719 2.8774 0.0000 34934.1362 -53295.3953 306.0712 -88229.5315 -53108.5638 307.1877 -11965.3015 11.6027 455938.4323 -22.9769 -23.2310 SMD 416500 -7.86465 -13.0017 1.81812 0 0 -210.214 PRESSURE: 416500 -11037.1 -131.271 369.883 -131.271 -11561.2 317.71 374.223 295.346 -13050.9 GPRESSURE: 416500 1022.12 -164.843 367.756 -46.9418 547.787 -30.129 442.023 278.495 -898.79 PRESSAVG: 416500 618.774 -74.1687 30.5723 -74.1687 606.954 276.16 41.1665 247.252 -1218.27 GPRESSAVG: 416500 626.733 -74.0906 25.0863 -76.9556 614.388 270.992 41.6344 254.351 -1218.44 ENERGY: 416500 6313.1610 12158.0707 5001.5061 244.7670 -112973.8784 985.0437 1.8356 0.0000 34966.4107 -53303.0835 306.3539 -88269.4943 -53115.4023 307.0606 -11883.0909 223.7072 455652.9863 2.4857 7.5611 SMD 416600 -7.63101 -13.0394 2.04283 0 0 -288.625 PRESSURE: 416600 -11533.1 84.6711 -133.082 84.6711 -11838.6 414.631 -116.204 386.294 -13991.2 GPRESSURE: 416600 500.566 164.81 81.9622 138.972 404.398 299.029 -70.3456 280.546 -1537.18 PRESSAVG: 416600 744.201 -155.944 104.286 -155.944 673.703 186.61 113.516 162.545 -1353.47 GPRESSAVG: 416600 745.09 -162.6 117.755 -166.876 669.809 192.482 108.553 158.797 -1351.89 ENERGY: 416600 6433.1358 12126.8607 4999.2233 264.9480 -113453.7871 1201.6835 2.1091 0.0000 35030.4124 -53395.4143 306.9147 -88425.8267 -53218.0915 307.8280 -12454.3032 -210.7373 456494.7689 21.4796 21.0036 SMD 416700 -8.1187 -12.8079 1.8939 0 0 -237.235 PRESSURE: 416700 -11285.2 10.8198 -5.42974 10.8198 -11277 148.749 4.59525 129.87 -12660.8 GPRESSURE: 416700 1048.04 69.3294 27.8937 -206.202 981.753 130.651 -24.2237 38.9495 -613.633 PRESSAVG: 416700 731.948 -23.7154 85.673 -23.7154 587.219 145.636 98.9052 121.262 -1402.36 GPRESSAVG: 416700 727.887 -25.025 74.996 -14.9059 578.917 146.525 98.0337 123.194 -1409.41 ENERGY: 416700 6278.7240 12179.2357 4999.5617 254.0441 -113358.0086 1344.5663 1.6012 0.0000 34906.9392 -53393.3365 305.8329 -88300.2757 -53212.2576 306.8643 -11740.9891 472.0532 456651.0682 -27.7322 -34.2023 SMD 416800 -7.62568 -12.9485 1.83865 0 0 -218.391 PRESSURE: 416800 -12494.5 -527.281 -50.9931 -527.281 -12006.2 215.189 -39.7566 185.774 -14180.4 GPRESSURE: 416800 154.415 -199.678 -55.8978 -393.483 86.7735 237.66 -61.9481 119.788 -2023.18 PRESSAVG: 416800 592.375 13.329 39.1065 13.329 646.655 91.2173 47.191 69.0559 -1239.63 GPRESSAVG: 416800 592.82 4.6741 39.8228 29.4897 645.816 86.3244 48.5203 63.0575 -1232.77 ENERGY: 416800 6340.5013 12200.5533 5004.6513 240.7947 -113066.0968 949.0736 1.8607 0.0000 34964.9733 -53363.6885 306.3414 -88328.6619 -53181.1288 307.0799 -12893.6894 -593.9988 457232.2872 -0.1993 1.9564 SMD 416900 -7.93396 -12.6074 2.26849 0 0 -368.062 PRESSURE: 416900 -11557.2 -313.063 175.891 -313.063 -11663.7 70.7915 180.864 45.171 -13567.2 GPRESSURE: 416900 758.865 -71.1131 197.02 -53.3608 616.134 90.732 145.958 -264.671 -1338.56 PRESSAVG: 416900 645.183 -96.7709 28.994 -96.7709 658.669 211.344 38.6091 188.348 -1187.31 GPRESSAVG: 416900 644.938 -89.5076 36.2794 -103.025 664.715 207.335 36.3325 190.634 -1190.02 ENERGY: 416900 6314.9899 12278.7748 5025.2579 240.3225 -113598.9034 1205.0475 2.5470 0.0000 35180.4593 -53351.5045 308.2293 -88531.9638 -53162.9449 307.9885 -12262.7092 12.1450 455750.1801 38.8479 39.8783 SMD 417000 -7.81414 -13.0261 1.68964 0 0 -167.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 417000 -11360.2 -12.5025 77.3091 -12.5025 -11283.5 368.971 76.8494 344.263 -12589.1 GPRESSURE: 417000 1177.79 -77.2265 11.7067 116.276 1307.95 412.635 -16.2136 94.854 -482.936 PRESSAVG: 417000 615.766 -94.0424 47.5958 -94.0424 641.465 97.6111 50.8321 72.3763 -1207.53 GPRESSAVG: 417000 608.31 -100.314 35.7193 -92.3346 642.347 106.872 48.7472 67.297 -1206.12 TIMING: 417000 CPU: 9509.96, 0.0228666/step Wall: 9509.96, 0.0228666/step, 35.4623 hours remaining, 175.964844 MB of memory 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 6348.2037 12253.5322 4954.9172 253.7531 -113463.3401 1360.2428 2.4392 0.0000 34976.2027 -53314.0492 306.4397 -88290.2519 -53132.2064 308.0919 -11744.2630 667.6006 454923.1032 16.5658 14.8452 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 -8.2864 -12.4413 2.3369 0 0 -392.522 PRESSURE: 417100 -11982.5 -341.979 -408.071 -341.979 -11869.1 333.626 -407.333 310.74 -13396 GPRESSURE: 417100 222.282 -137.973 -339.306 -160.245 346.008 233.673 -432.203 -140.097 -1158.57 PRESSAVG: 417100 535.601 -100.78 -16.766 -100.78 632.399 1.83884 -16.6079 -24.564 -1193.42 GPRESSAVG: 417100 548.152 -85.2547 -5.70209 -106.386 629.692 3.44311 -15.8165 -23.2377 -1196.76 ENERGY: 417100 6403.9508 12151.7967 4933.8898 230.6694 -113359.6166 1112.3064 2.0567 0.0000 35277.9774 -53246.9694 309.0837 -88524.9468 -53061.1821 308.9148 -12415.8764 -196.7614 455078.4856 -8.4717 -6.3051 SMD 417200 -8.66008 -12.2567 2.24579 0 0 -361.217 PRESSURE: 417200 -11806.8 76.8795 -172.501 76.8795 -11612.2 282.048 -167.796 252.503 -13324.9 GPRESSURE: 417200 67.1496 -79.401 -201.912 -16.3798 515.942 391.9 -304.415 235.294 -1637.41 PRESSAVG: 417200 602.263 -111.785 -60.3832 -111.785 576.893 122.689 -60.3961 99.7768 -1171.96 GPRESSAVG: 417200 600.447 -119.498 -71.7082 -106.698 581.521 118.342 -53.0118 105.688 -1175.35 ENERGY: 417200 6358.8289 12084.9975 4990.9009 243.7498 -113082.8765 964.8339 2.2850 0.0000 35253.6633 -53183.6173 308.8707 -88437.2806 -53000.3213 308.6407 -12247.9663 -351.4401 455959.7306 2.3999 2.2045 SMD 417300 -8.64732 -12.0742 2.04458 0 0 -291.666 PRESSURE: 417300 -11375.3 135.567 171.848 135.567 -12072 375.077 182.141 349.924 -13164.4 GPRESSURE: 417300 809.706 69.7873 107.909 41.2184 802.496 281.589 240.925 311.078 -1248.96 PRESSAVG: 417300 674.289 -28.355 -65.1385 -28.355 578.287 230.562 -59.84 204.467 -1212.68 GPRESSAVG: 417300 676.59 -29.338 -61.6226 -43.5404 579.012 230.895 -54.9956 199.57 -1207.76 ENERGY: 417300 6352.3131 12186.3851 4950.7383 267.8402 -113144.3812 1208.9559 1.9748 0.0000 35085.0680 -53091.1059 307.3935 -88176.1739 -52904.7972 308.7451 -12203.8805 121.0822 455775.5810 13.2998 15.9483 SMD 417400 -7.96447 -12.699 2.10466 0 0 -312.886 PRESSURE: 417400 -11517.1 -204.033 -26.4251 -204.033 -12439.1 166.076 -25.8095 144.543 -13784.6 GPRESSURE: 417400 496.348 -250.446 -75.0288 -82.4263 251.815 52.6312 -161.333 -112.937 -1697.78 PRESSAVG: 417400 696.062 -37.9108 -69.6049 -37.9108 508.587 126.708 -63.5648 104.778 -1265.24 GPRESSAVG: 417400 682.647 -38.6071 -63.723 -11.3711 511.157 124.964 -68.583 99.0283 -1259.49 ENERGY: 417400 6346.9376 12129.7891 5033.9892 238.9457 -113013.8223 1005.7618 1.6060 0.0000 35165.6153 -53091.1776 308.0992 -88256.7929 -52913.2386 309.1984 -12580.2857 -316.5395 455625.5027 -20.1988 -21.8951 SMD 417500 -8.18703 -13.352 1.77211 0 0 -197.706 PRESSURE: 417500 -11318.3 -49.1602 -170.465 -49.1602 -11428.1 444.341 -169.695 424.165 -13184.3 GPRESSURE: 417500 825.607 -245.228 -25.991 -274.288 721.754 265.86 -279.147 323.202 -1137.18 PRESSAVG: 417500 638.045 57.6471 -46.8776 57.6471 686.144 111.562 -39.4174 85.6577 -1287.54 GPRESSAVG: 417500 650.249 64.799 -44.5171 44.275 672.823 114.231 -44.4032 93.3068 -1293.22 ENERGY: 417500 6257.0473 12325.6795 5031.4287 239.1761 -113192.8906 986.3158 2.1783 0.0000 35354.6130 -52996.4518 309.7551 -88351.0648 -52808.1408 308.8505 -11976.8908 136.7262 455008.2051 12.2147 9.9497 SMD 417600 -7.86742 -13.13 2.19779 0 0 -345.934 PRESSURE: 417600 -10961.3 -327.188 -21.7022 -327.188 -11459.7 704.025 -20.2833 682.084 -13699.7 GPRESSURE: 417600 1182.84 -218.33 28.0541 -122.621 887.398 564.299 119.614 469.441 -1301.35 PRESSAVG: 417600 786.971 -43.4908 -38.2737 -43.4908 598.63 149.858 -37.7953 130.711 -1368.87 GPRESSAVG: 417600 777.046 -44.3145 -45.3531 -57.3585 607.617 146.564 -37.3111 136.618 -1369.3 ENERGY: 417600 6315.0787 12226.7674 5041.9132 245.7500 -113152.2229 1117.3591 3.7458 0.0000 35231.2908 -52970.3179 308.6747 -88201.6086 -52784.2013 309.3144 -12040.2256 256.2948 454938.8473 5.5753 5.1202 SMD 417700 -8.36525 -13.1877 1.96675 0 0 -266.017 PRESSURE: 417700 -11085.4 -577.028 -95.2043 -577.028 -11971.1 492.989 -91.4972 482.608 -13222.7 GPRESSURE: 417700 842.349 -292.578 66.2156 -297.689 485.255 334.675 -93.812 379.584 -879.581 PRESSAVG: 417700 627.389 -73.0298 -5.6872 -73.0298 594.878 292.4 -2.16187 275.058 -1247.16 GPRESSAVG: 417700 622.52 -70.3649 -5.89874 -59.2183 596.504 292.498 0.920382 267.209 -1244.1 ENERGY: 417700 6425.5459 12109.5341 5033.0522 232.8592 -113453.8112 1376.0966 4.6834 0.0000 35192.2088 -53079.8311 308.3322 -88272.0399 -52897.4715 309.0934 -12093.0747 149.3411 454628.3473 -8.2985 -8.3570 SMD 417800 -8.14255 -12.8198 1.63071 0 0 -149.625 PRESSURE: 417800 -10683.3 -146.242 87.1279 -146.242 -11659.3 411.389 76.7407 394.233 -13619.3 GPRESSURE: 417800 1186.19 -123.339 57.6581 -0.733604 631.037 172.682 163.276 341.249 -1055.79 PRESSAVG: 417800 751.325 -132.014 49.1998 -132.014 604.667 229.383 47.4438 216.104 -1330.36 GPRESSAVG: 417800 752.934 -138.721 54.3351 -132.694 594.545 228.832 48.3473 212.651 -1322.62 ENERGY: 417800 6379.6551 12256.5908 5024.3056 241.6016 -113413.6648 1196.6723 4.8839 0.0000 35225.4406 -53084.5149 308.6234 -88309.9555 -52902.3888 308.9036 -11987.3130 253.8116 454315.6473 8.5448 8.2870 SMD 417900 -7.93748 -13.0915 1.56356 0 0 -126.645 PRESSURE: 417900 -11962.8 -407.891 -195.887 -407.891 -12022.1 229.129 -197.389 215.185 -13652.5 GPRESSURE: 417900 385.825 -178.538 -157.307 -353.745 310.313 37.4838 -69.7092 6.17349 -1509.42 PRESSAVG: 417900 653.156 -111.718 79.302 -111.718 453.974 281.892 74.4902 267.978 -1121.41 GPRESSAVG: 417900 667.542 -119.651 70.529 -113.202 462.756 279.055 72.4171 270.835 -1129.4 ENERGY: 417900 6373.9940 12217.0087 5045.2454 232.8342 -113461.2329 1308.7660 2.3604 0.0000 35267.7214 -53013.3028 308.9938 -88281.0242 -52827.0326 309.9014 -12545.7879 -271.0947 454832.7027 -4.7606 0.2983 SMD 418000 -8.35171 -13.2418 1.78668 0 0 -204.504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 418000 -11222 -206.493 210.628 -206.493 -10982.8 545.552 199.975 526.324 -13115.2 GPRESSURE: 418000 887.731 -189.905 162.245 -76.7008 1310.85 117.224 18.6585 112.387 -932.562 PRESSAVG: 418000 702.15 -155.687 -20.7975 -155.687 539.52 268.693 -25.8529 251.545 -1232.28 GPRESSAVG: 418000 699.242 -151.715 -14.5858 -161.553 540.613 265.935 -26.0918 250.837 -1232.78 TIMING: 418000 CPU: 9532.84, 0.0228794/step Wall: 9532.84, 0.0228794/step, 35.4757 hours remaining, 175.964844 MB of memory 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 6188.7757 12246.1865 5085.0495 273.5242 -113764.8461 1603.7845 3.6467 0.0000 35317.3778 -53046.5013 309.4289 -88363.8791 -52857.1529 309.0156 -11773.3047 422.0076 453099.9074 3.1301 2.3579 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 -7.97662 -13.1619 2.16007 0 0 -334.564 PRESSURE: 418100 -11956.1 -204.108 164.874 -204.108 -12052.1 339.44 163.241 320.241 -13406.7 GPRESSURE: 418100 365.155 -59.081 239.582 -278.484 420.616 -68.4107 23.4898 189.463 -1182.07 PRESSAVG: 418100 727.873 -70.2937 -9.72088 -70.2937 606.682 204.05 -13.0612 179.279 -1397.29 GPRESSAVG: 418100 719.614 -69.6698 -17.626 -64.6835 603.906 200.368 -8.89719 186.607 -1395.62 ENERGY: 418100 6418.0268 12103.9140 5060.2558 245.3548 -113236.2988 1279.1786 3.7625 0.0000 35132.5147 -52993.2916 307.8092 -88125.8063 -52810.5884 308.5700 -12471.6472 -132.1009 454996.5492 -20.9100 -24.0330 SMD 418200 -8.56781 -13.2705 1.65592 0 0 -159.775 PRESSURE: 418200 -11663.1 401.009 -197.228 401.009 -11972 531.79 -197.598 513.219 -13603.5 GPRESSURE: 418200 589.48 258.091 -91.3788 402.237 254.79 375.965 -106.479 319.916 -1664.86 PRESSAVG: 418200 702.086 4.68255 -3.51694 4.68255 617.866 269.099 -5.62825 249.889 -1322.65 GPRESSAVG: 418200 704.299 10.2048 6.59783 9.19094 607.212 280.877 -11.4621 248.129 -1327.88 ENERGY: 418200 6310.3490 12270.2595 5066.6067 238.8658 -113198.8097 1189.8889 2.7318 0.0000 35118.2442 -53001.8638 307.6842 -88120.1080 -52819.6826 308.7640 -12412.8729 -273.5307 457509.0585 -0.8978 -5.4552 SMD 418300 -7.93969 -12.8078 2.06473 0 0 -302.141 PRESSURE: 418300 -12025.6 -71.3634 464.423 -71.3634 -11863.4 -26.8153 458.855 -40.7483 -14174.8 GPRESSURE: 418300 -32.2498 57.4172 349.783 60.322 123.327 -82.015 42.328 180.516 -1995.51 PRESSAVG: 418300 652.664 -6.38236 4.82824 -6.38236 643.354 172.178 2.63875 156.407 -1133.67 GPRESSAVG: 418300 651.425 -11.5287 8.7844 -13.4625 654.803 175.876 -5.09627 146.123 -1131.8 ENERGY: 418300 6424.1493 12226.2015 5017.4821 248.9974 -113071.9399 1083.7660 4.3241 0.0000 35051.1927 -53015.8269 307.0968 -88067.0195 -52834.7017 308.2477 -12687.9524 -634.8098 456753.7929 54.1154 58.1417 SMD 418400 -8.09611 -13.155 2.10627 0 0 -316.918 PRESSURE: 418400 -11003.1 91.8548 -55.4309 91.8548 -10904.4 82.7488 -53.8708 71.7867 -12832.7 GPRESSURE: 418400 1111.16 51.952 -82.7702 203.411 1234.93 106.931 -25.0941 35.6449 -921.698 PRESSAVG: 418400 662.647 29.9153 -16.7804 29.9153 604.858 160.109 -18.8683 150.216 -1323.04 GPRESSAVG: 418400 668.057 29.3775 -25.0897 19.9637 605.46 151.043 7.07317 157.044 -1331.34 ENERGY: 418400 6367.9468 12247.0624 5030.9212 228.5241 -113314.2311 1284.6953 2.8165 0.0000 35198.6834 -52953.5815 308.3890 -88152.2649 -52771.2417 308.8023 -11580.0866 474.7957 455629.3825 -18.5129 -19.2754 SMD 418500 -7.79283 -12.9639 1.87877 0 0 -238.235 PRESSURE: 418500 -11547.2 -54.8622 -15.7561 -54.8622 -11716.4 581.745 -10.9939 569.044 -13285.8 GPRESSURE: 418500 695.12 73.9971 111.307 -153.409 648.667 297.125 31.8369 343.961 -947.92 PRESSAVG: 418500 675.616 -12.6527 -37.4575 -12.6527 658.811 95.8193 -31.5408 83.0959 -1360.48 GPRESSAVG: 418500 676.327 -7.79211 -28.6311 -1.46413 661.596 102.568 -45.9898 72.9261 -1345.72 ENERGY: 418500 6443.6766 12212.2964 5033.5988 233.9527 -113349.7569 1147.7984 3.2145 0.0000 35334.1956 -52941.0238 309.5762 -88275.2194 -52754.4805 309.5423 -12183.1648 131.9558 455942.3782 -8.6831 -2.5999 SMD 418600 -8.03809 -13.1495 1.83424 0 0 -223.112 PRESSURE: 418600 -12008.6 228.406 -309.026 228.406 -12119.5 615.258 -300.234 598.055 -13679.9 GPRESSURE: 418600 202.654 369.559 -326.093 32.6427 446.336 275.706 -66.6107 438.822 -1517.86 PRESSAVG: 418600 594.046 72.7826 -91.4156 72.7826 637.765 131.426 -85.1015 116.678 -1180.2 GPRESSAVG: 418600 588.236 64.7555 -92.6185 80.5294 641.763 122.948 -77.842 127.435 -1186.12 ENERGY: 418600 6390.4706 12232.2384 5042.1534 217.9092 -113116.0340 1003.3330 3.5882 0.0000 35260.8407 -52965.5005 308.9336 -88226.3412 -52778.6248 309.0648 -12602.6995 -289.6237 456787.0724 17.2034 14.6260 SMD 418700 -7.91036 -13.1841 1.52447 0 0 -115.845 PRESSURE: 418700 -11485.4 -307.6 -414.628 -307.6 -12178.8 289.642 -405.635 267.811 -13528.9 GPRESSURE: 418700 687.67 -209.383 -360.811 -39.7686 363.878 163.148 -176.518 184.193 -1374.57 PRESSAVG: 418700 644.327 -73.5579 -109.399 -73.5579 530.211 146.331 -103.577 126.618 -1212.18 GPRESSAVG: 418700 648.275 -75.1776 -112.947 -78.0718 516.869 157.916 -107.303 122.205 -1210.56 ENERGY: 418700 6346.9232 12276.9525 5009.9371 242.0197 -113462.7241 1309.2582 3.3286 0.0000 35237.9063 -53036.3985 308.7326 -88274.3048 -52842.3006 308.2517 -12397.6822 -107.6725 456061.4568 -12.5474 -15.1378 SMD 418800 -7.60361 -12.8474 1.45908 0 0 -93.4778 PRESSURE: 418800 -11477.3 -223.527 -169.834 -223.527 -11314.4 656.057 -172.582 633.267 -13721.5 GPRESSURE: 418800 661.629 -399.53 -107.22 -247.223 783.023 388.156 -20.8181 323.324 -1560.85 PRESSAVG: 418800 751.105 -73.1689 -108.887 -73.1689 547.841 120.759 -104.077 98.2685 -1213.69 GPRESSAVG: 418800 747.356 -64.1704 -106.703 -80.0974 547.093 120.007 -106.042 111.319 -1214.09 ENERGY: 418800 6306.3166 12226.6561 5043.4048 241.0176 -113108.7093 998.8301 2.9415 0.0000 35218.1907 -53071.3519 308.5599 -88289.5427 -52887.4837 308.7664 -12171.0372 -38.7319 456190.0251 28.4190 26.7863 SMD 418900 -7.52739 -12.8881 1.557 0 0 -127.84 PRESSURE: 418900 -11689.4 216.778 -219.206 216.778 -11164.9 255.894 -218.634 244.56 -13547.9 GPRESSURE: 418900 544.296 94.4209 -28.7399 -50.485 758.167 98.1155 -76.8046 221.182 -1522.91 PRESSAVG: 418900 656.764 -63.7162 -85.4469 -63.7162 633.373 74.9824 -89.0124 56.9423 -1392.19 GPRESSAVG: 418900 657.771 -65.6955 -87.3077 -66.9667 631.321 68.1118 -95.1336 51.3779 -1391.97 ENERGY: 418900 6321.7288 12308.9148 4996.8446 223.2005 -113244.5477 1184.5151 3.0138 0.0000 35223.0518 -52983.2784 308.6025 -88206.3301 -52799.4307 308.7243 -12134.0604 -73.4824 455742.0053 -34.0159 -34.2919 SMD 419000 -8.0074 -13.2063 1.97011 0 0 -271.702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 419000 -11167.4 -77.1769 30.8974 -77.1769 -11820.4 173.787 29.4945 167.011 -13030.8 GPRESSURE: 419000 523.347 -114.761 60.4681 -147.065 398.094 192.319 68.3814 198.778 -1093.96 PRESSAVG: 419000 616.692 -46.966 -167.951 -46.966 619.428 -16.2106 -171.337 -26.2483 -1239.19 GPRESSAVG: 419000 614.937 -45.057 -172.4 -37.8305 622.64 -18.3036 -157.982 -27.7046 -1242.37 TIMING: 419000 CPU: 9555.58, 0.0227379/step Wall: 9555.58, 0.0227379/step, 35.25 hours remaining, 175.964844 MB of memory 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 6303.9102 12154.1180 5043.6839 240.2359 -113028.7106 1077.6504 1.0681 0.0000 35116.2869 -53091.7571 307.6671 -88208.0441 -52912.5785 309.2295 -12006.2079 -57.5067 455588.9907 -1.0237 -1.5992 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 -7.38917 -12.5406 2.07118 0 0 -307.16 PRESSURE: 419100 -10556.3 289.282 265.916 289.282 -11730.2 -31.6347 266.409 -37.4562 -13882.8 GPRESSURE: 419100 1046.21 118.119 140.236 234.775 554.839 -91.3077 252.032 144.82 -1452.36 PRESSAVG: 419100 744.461 -30.6317 -6.44259 -30.6317 553.659 68.277 -6.1846 62.9826 -1246.1 GPRESSAVG: 419100 742.287 -35.7389 -3.8294 -25.318 566.577 64.4272 0.0592816 73.5132 -1248.89 ENERGY: 419100 6268.8639 12156.3459 5023.2846 248.6091 -113106.8446 1049.8908 1.8286 0.0000 35270.8538 -53087.1680 309.0213 -88358.0217 -52894.0015 307.8815 -12056.4246 49.5608 455440.8422 17.3390 19.9919 SMD 419200 -7.66432 -12.8103 1.82722 0 0 -222.757 PRESSURE: 419200 -10705.5 157.671 -56.812 157.671 -11846.5 187.054 -57.91 185.618 -13518.7 GPRESSURE: 419200 1179.74 96.9735 -245.709 65.2977 796.962 132.736 -151.35 120.282 -913.536 PRESSAVG: 419200 780.185 -83.8492 24.053 -83.8492 564.701 77.8573 26.7722 74.6455 -1386.96 GPRESSAVG: 419200 784.23 -87.1872 15.5281 -83.3019 562.956 85.7038 13.1591 70.0232 -1377.07 ENERGY: 419200 6384.5084 12097.1588 5059.3792 249.2306 -113395.1598 1164.9979 1.2657 0.0000 35337.9482 -53100.6708 309.6091 -88438.6191 -52908.6420 308.0273 -12023.5440 354.3883 454496.0815 -14.0232 -9.9606 SMD 419300 -7.31526 -12.7197 2.35038 0 0 -404.849 PRESSURE: 419300 -11683.6 -105.006 45.3687 -105.006 -12337.2 -102.338 52.8838 -101 -12802.1 GPRESSURE: 419300 518.293 1.39637 -106.288 49.9734 389.921 70.8251 20.1185 -59.5438 -934.104 PRESSAVG: 419300 703.521 -91.5265 23.5747 -91.5265 529.751 55.7511 19.3698 59.4998 -1185.46 GPRESSAVG: 419300 710.178 -86.5832 27.0503 -98.3571 524.064 59.2753 19.396 50.7491 -1197.05 ENERGY: 419300 6340.6555 12189.7857 4984.9660 218.9312 -113356.4708 1205.3881 1.7245 0.0000 35285.3174 -53129.7024 309.1480 -88415.0198 -52941.9034 308.4792 -12274.2856 -8.6302 456285.1148 15.9369 12.3992 SMD 419400 -7.06127 -11.9739 1.7986 0 0 -213.508 PRESSURE: 419400 -11746.8 -81.1054 -106.181 -81.1054 -11742.4 -143.154 -107.884 -139.172 -12995.5 GPRESSURE: 419400 567.455 -124.539 -283.403 -164.6 838.621 -83.8885 -265.118 -45.5882 -857.215 PRESSAVG: 419400 697.243 -137.002 -42.5862 -137.002 524.762 -40.7539 -39.9703 -37.977 -1289.45 GPRESSAVG: 419400 696.257 -136.976 -41.035 -139.469 522.837 -48.3571 -30.5646 -31.1698 -1277.1 ENERGY: 419400 6392.7551 12120.3973 5054.6130 237.1809 -113247.2621 1324.2194 3.3658 0.0000 35090.4112 -53024.3194 307.4404 -88114.7306 -52839.6119 309.0393 -12161.5375 182.9538 455618.4840 -22.4807 -19.3352 SMD 419500 -7.20172 -12.151 1.79434 0 0 -212.376 PRESSURE: 419500 -11583.7 -72.5663 434.513 -72.5663 -11636 -157.581 439.499 -157.027 -13573.2 GPRESSURE: 419500 528.243 -161.918 347.779 -78.9169 857.113 -17.2526 115.65 16.4487 -1446.29 PRESSAVG: 419500 645.029 -42.0762 53.9214 -42.0762 619.167 69.703 55.0745 71.9617 -1336.39 GPRESSAVG: 419500 641.703 -46.8266 60.093 -28.9891 617.442 67.7776 49.4775 71.3 -1338.46 ENERGY: 419500 6372.5292 12173.0924 5058.3979 241.5090 -113233.9821 993.7927 2.5077 0.0000 35187.7695 -53204.3838 308.2934 -88392.1532 -53019.9002 308.4326 -12264.2997 -20.3100 454567.7053 -24.0660 -26.4386 SMD 419600 -7.52631 -12.6361 1.75455 0 0 -198.902 PRESSURE: 419600 -11430 22.6532 77.3446 22.6532 -11481.1 168.25 82.5894 178.108 -13582.1 GPRESSURE: 419600 1016.32 125.079 -54.0826 153.562 835.004 226.662 -244.948 166.166 -1383.54 PRESSAVG: 419600 725.929 -69.5058 21.0641 -69.5058 592.341 49.4374 28.7615 53.4514 -1346.25 GPRESSAVG: 419600 721.625 -57.7172 16.292 -87.2554 589.434 49.6155 23.1451 51.7202 -1358.61 ENERGY: 419600 6395.7151 12182.6126 5021.4825 235.6574 -113348.0406 1150.9691 1.3522 0.0000 35195.1199 -53165.1319 308.3578 -88360.2517 -52981.8009 308.4946 -12164.4170 155.9300 455125.4284 -9.3250 -15.8491 SMD 419700 -8.0426 -12.8921 2.23581 0 0 -366.436 PRESSURE: 419700 -10996.5 -394.675 -82.616 -394.675 -11272.7 286.113 -83.6537 297.183 -13320 GPRESSURE: 419700 1138.67 -283.654 -91.8628 -180.245 763.615 128.905 -27.1589 93.0006 -1255.93 PRESSAVG: 419700 605.179 -102.215 77.6555 -102.215 655.292 28.0841 80.9753 39.7849 -1259.35 GPRESSAVG: 419700 605.152 -101.06 88.8905 -90.0444 649.054 30.3627 89.098 35.2796 -1257.57 ENERGY: 419700 6387.0676 12200.4235 4998.6103 250.0113 -113411.3826 1232.5031 0.5984 0.0000 35207.3173 -53134.8513 308.4646 -88342.1685 -52944.6113 309.0770 -11863.0871 215.4527 454556.9921 0.3745 -1.1207 SMD 419800 -7.82459 -12.9294 1.85473 0 0 -234.396 PRESSURE: 419800 -11260.2 -508.046 55.6443 -508.046 -11305.1 -32.1558 57.3371 -15.5541 -13643.6 GPRESSURE: 419800 490.038 -235.779 114.591 -65.5716 663.303 -255.545 25.1599 48.8786 -1495.7 PRESSAVG: 419800 760.806 -153.619 87.8012 -153.619 740.369 11.3523 88.4118 27.2292 -1401.72 GPRESSAVG: 419800 760.72 -160.922 78.3139 -150.295 752.419 14.7427 93.475 37.2006 -1396.96 ENERGY: 419800 6360.4486 12244.7053 5028.9019 230.3382 -113399.9497 1161.1501 1.3752 0.0000 35305.5563 -53067.4742 309.3253 -88373.0305 -52885.4927 309.2494 -12069.6170 -114.1213 455123.6290 33.1527 38.7277 SMD 419900 -7.69339 -12.9115 1.53081 0 0 -122.217 PRESSURE: 419900 -11601.6 329.485 182.64 329.485 -11560.6 -172.221 180.212 -164.694 -13384.4 GPRESSURE: 419900 556.904 103.267 170.202 177.004 626.452 -17.6228 206.357 -36.0154 -1272.66 PRESSAVG: 419900 580.642 -46.9552 4.89109 -46.9552 686.297 39.0458 6.79743 50.3899 -1381.94 GPRESSAVG: 419900 588.212 -52.44 16.7809 -50.0372 684.348 42.0864 -4.54812 48.6855 -1375.16 ENERGY: 419900 6375.0848 12248.6753 5098.2542 243.7734 -113310.2486 1129.2502 1.3986 0.0000 35237.1422 -52976.6700 308.7259 -88213.8122 -52791.8789 309.3939 -12182.1946 -29.7669 455302.2644 -38.3324 -34.1983 SMDTITLE: TS CURRENT_POSITION FORCE SMD 420000 -7.86355 -13.0975 1.37281 0 0 -67.6764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 420000 -12141.2 332.435 30.0419 332.435 -11541.4 229.887 30.0122 230.305 -13425.8 GPRESSURE: 420000 202.367 120.793 50.1024 196.975 571.386 144.684 -55.8792 292.792 -1426.43 PRESSAVG: 420000 609.458 38.4608 44.4827 38.4608 670.846 -44.6412 45.2337 -45.8024 -1233.43 GPRESSAVG: 420000 611.986 40.1906 40.8033 48.0709 670.263 -49.5587 49.4699 -45.6071 -1238.45 TIMING: 420000 CPU: 9578.34, 0.0227609/step Wall: 9578.34, 0.0227609/step, 35.2793 hours remaining, 175.964844 MB of memory 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 6347.9057 12273.5612 5082.6938 243.1047 -113279.7215 1055.9227 1.4793 0.0000 35226.3996 -53048.6545 308.6318 -88275.0541 -52856.2750 308.9205 -12369.4598 -217.5580 455345.7354 15.6240 14.5984 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 -8.01725 -12.9204 1.72572 0 0 -190.621 PRESSURE: 420100 -11228.6 79.7486 288.39 79.7486 -11314.9 -298.434 285.511 -291.804 -13437.8 GPRESSURE: 420100 803.622 -0.553209 158.522 89.7404 806.487 -225.765 217.062 -323.537 -1228.89 PRESSAVG: 420100 458.556 138.42 125.94 138.42 642.148 39.576 126.433 44.4997 -1153.48 GPRESSAVG: 420100 439.749 131.807 121.704 127.061 643.68 39.2618 124.549 52.7489 -1147.4 ENERGY: 420100 6348.7189 12173.1063 5088.4113 253.1086 -113394.4022 1312.6805 1.0024 0.0000 35028.9061 -53188.4681 306.9015 -88217.3742 -52998.1714 308.1769 -11993.7541 127.0718 454956.1557 -17.5926 -21.3245 SMD 420200 -8.01198 -12.8299 1.70285 0 0 -183.024 PRESSURE: 420200 -11534.9 -107.363 124.107 -107.363 -11527.4 -389.656 125.165 -392.63 -13182.2 GPRESSURE: 420200 588.969 145.611 122.448 49.6175 599.83 -175.323 -5.05371 -40.1293 -1279.41 PRESSAVG: 420200 576.669 56.8676 227.099 56.8676 554.165 2.43444 227.99 6.15034 -1172.01 GPRESSAVG: 420200 578.784 75.3167 231.519 47.9172 560.044 -0.762171 225.499 -3.06024 -1186.13 ENERGY: 420200 6382.2701 12163.4584 5062.0152 229.5011 -113463.6742 1258.9695 0.9981 0.0000 35212.6623 -53153.7995 308.5114 -88366.4617 -52974.5208 308.7912 -12081.4928 -30.2040 454632.4289 -13.7252 -15.7683 LDB: ============= START OF LOAD BALANCING ============== 9591.57 LDB: ============== END OF LOAD BALANCING =============== 9591.58 SMD 420300 -7.56848 -12.9324 1.67718 0 0 -174.455 PRESSURE: 420300 -11555.1 276.838 180.554 276.838 -11590.2 -11.9921 189.525 -17.6038 -13697.7 GPRESSURE: 420300 488.965 163.683 56.328 131.402 768.293 50.741 190.013 -38.3802 -1522.94 PRESSAVG: 420300 645.464 -29.9229 102.767 -29.9229 525.486 53.8509 106.225 48.1847 -1170.62 GPRESSAVG: 420300 667.978 -39.7272 99.7413 -19.1345 515.944 56.5755 107.619 41.8798 -1171.24 ENERGY: 420300 6420.7628 12090.2278 5041.7466 223.0682 -113206.2294 1009.8146 1.3140 0.0000 35247.2243 -53172.0711 308.8143 -88419.2954 -52980.6241 309.1307 -12280.9811 -88.5598 454806.5541 0.1113 4.2269 LDB: ============= START OF LOAD BALANCING ============== 9593.85 LDB: TIME 9593.86 LOAD: AVG 1.55284 MAX 1.59838 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27434 LDB: TIME 9593.86 LOAD: AVG 1.55284 MAX 1.59838 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27434 LDB: ============== END OF LOAD BALANCING =============== 9593.86 SMD 420400 -7.58536 -12.9353 2.15356 0 0 -340.295 PRESSURE: 420400 -11635.3 204.106 121.162 204.106 -11820 185.238 126.367 178.57 -13658.6 GPRESSURE: 420400 571.872 -24.4733 -113.948 60.6135 633.567 272.728 -76.403 108.355 -1514.09 PRESSAVG: 420400 625.376 98.5423 120.817 98.5423 629.388 -52.3942 131.772 -60.5908 -1293.96 GPRESSAVG: 420400 612.226 92.093 121.113 95.6885 639.381 -39.3537 131.528 -56.6149 -1282.69 ENERGY: 420400 6422.2739 12192.3331 5096.3575 245.8544 -113454.1352 1168.1091 3.2076 0.0000 35096.4249 -53229.5746 307.4930 -88325.9995 -53044.1327 309.3747 -12371.2784 -102.8825 454430.7532 -13.0646 -10.3619 SMD 420500 -7.80956 -13.1349 2.10795 0 0 -324.798 PRESSURE: 420500 -11927.1 103.671 220.746 103.671 -11571 320.895 219.141 309.098 -12629.5 GPRESSURE: 420500 600.414 18.7127 165.091 39.3401 1062.83 306.744 104.728 148.801 -663.096 PRESSAVG: 420500 501.119 28.3537 178.219 28.3537 625.349 34.3391 181.105 19.7915 -1113.52 GPRESSAVG: 420500 501.419 37.0575 181.309 17.0759 630.078 20.6299 177.949 25.0505 -1119.09 ENERGY: 420500 6489.3232 12102.7483 5040.5009 238.9125 -113439.9216 1195.3163 4.1373 0.0000 35103.5398 -53265.4434 307.5554 -88368.9832 -53087.4160 308.5415 -12042.5590 333.3825 453775.1894 4.3150 4.1342 SMD 420600 -8.02534 -12.9604 1.9204 0 0 -259.992 PRESSURE: 420600 -12058.8 88.7825 383.709 88.7825 -11700.9 28.8605 383.617 20.0617 -13026.5 GPRESSURE: 420600 253.39 -128.342 216.316 142.612 828.532 -22.4339 273.317 -197.163 -757.88 PRESSAVG: 420600 534.777 -0.483931 228.473 -0.483931 621.628 -5.96348 227.13 -14.3305 -1125.11 GPRESSAVG: 420600 541.542 -7.24284 225.762 6.71222 613.618 -3.85795 233.996 -26.6471 -1130.56 ENERGY: 420600 6361.2292 12236.1410 5093.8802 250.3683 -113452.6203 1126.1900 4.1800 0.0000 35056.2358 -53324.3958 307.1409 -88380.6316 -53143.8874 307.9460 -12262.0714 108.0142 454278.4598 10.4308 8.1996 SMD 420700 -7.72864 -12.8552 1.76664 0 0 -206.921 PRESSURE: 420700 -11647.1 160.531 359.968 160.531 -11876.7 149.819 350.826 141.369 -13377.3 GPRESSURE: 420700 669.326 -11.8819 320.433 142.116 708.443 4.07686 317.872 -60.4942 -1238.44 PRESSAVG: 420700 524.213 -19.8906 163.304 -19.8906 692.445 -5.5795 159.909 -12.0926 -1237.92 GPRESSAVG: 420700 522.214 -14.4631 155.686 -19.128 695.159 0.912757 161.991 -1.63247 -1233.4 ENERGY: 420700 6458.1568 12074.5416 5065.1881 247.3197 -113300.8729 1017.5054 2.7873 0.0000 35284.7421 -53150.6319 309.1430 -88435.3740 -52965.1749 308.6119 -12300.3760 46.4428 454403.0957 -7.0888 -5.3426 SMD 420800 -7.59636 -13.0313 1.66619 0 0 -172.374 PRESSURE: 420800 -12179.1 59.5831 -217.347 59.5831 -11443.7 121.143 -219.114 112.664 -13313.8 GPRESSURE: 420800 180.552 54.4411 -122.776 59.6838 959.17 23.081 71.8765 11.0677 -1192.72 PRESSAVG: 420800 486.25 29.277 154.131 29.277 808.303 12.2396 148.105 5.97642 -1225.85 GPRESSAVG: 420800 482.816 33.7041 156.383 24.4548 808.023 10.7376 144.431 -5.88828 -1232.26 ENERGY: 420800 6381.1121 12354.2467 5010.6458 251.5588 -113366.9757 1127.8261 1.6525 0.0000 35146.9449 -53092.9888 307.9357 -88239.9337 -52907.7270 309.0045 -12312.2060 -17.6673 454468.2647 22.8995 19.5253 SMD 420900 -7.58346 -13.114 1.62812 0 0 -159.497 PRESSURE: 420900 -11702.1 1.2431 -20.5545 1.2431 -11734.2 -56.8981 -20.1012 -70.7524 -13394.9 GPRESSURE: 420900 669.959 9.04423 104.523 37.6128 805.462 -23.5933 -53.2463 -80.1669 -1285.77 PRESSAVG: 420900 510.882 -11.4115 70.9629 -11.4115 659.354 59.0247 70.0373 46.287 -1179.77 GPRESSAVG: 420900 509.642 -17.8987 75.6216 -2.42364 652.929 69.035 71.123 41.8513 -1175.15 ENERGY: 420900 6337.7329 12164.3301 4994.5029 236.8163 -113447.3056 1110.9371 1.8491 0.0000 35559.1547 -53041.9823 311.5472 -88601.1370 -52846.1439 309.9210 -12277.0395 63.2177 454338.3111 -3.1765 -4.1945 SMD 421000 -8.16716 -13.2465 1.76501 0 0 -207.397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 421000 -11570.4 -127.79 159.232 -127.79 -11493 -110.99 160.542 -122.869 -13233 GPRESSURE: 421000 268.756 -241.925 85.3675 -64.7429 535.898 -239.97 78.2442 -113.877 -1368.98 PRESSAVG: 421000 498.37 -70.7475 96.5804 -70.7475 697.042 -6.75529 94.5168 -16.7188 -1252.56 GPRESSAVG: 421000 496.689 -76.249 94.6203 -73.9404 698.909 -9.59097 89.1361 -6.14208 -1240.56 TIMING: 421000 CPU: 9601.14, 0.0228029/step Wall: 9601.14, 0.0228029/step, 35.3382 hours remaining, 175.964844 MB of memory 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 6395.0494 12367.3130 5049.8673 267.2276 -113379.1130 1143.0520 2.2428 0.0000 35079.8110 -53074.5498 307.3475 -88154.3608 -52894.2632 309.4638 -12098.8028 -188.1075 454998.9228 -19.0492 -14.9859 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 -7.95029 -13.4939 1.71018 0 0 -188.699 PRESSURE: 421100 -11852.1 -277.679 169.727 -277.679 -11029.1 159.035 184.516 135.013 -13205.1 GPRESSURE: 421100 378.78 -91.8778 171.82 -199.634 985.402 198.264 124.034 192.904 -1095.3 PRESSAVG: 421100 471.364 -175.11 117.426 -175.11 670.424 -14.1261 125.432 -30.2805 -1078.22 GPRESSAVG: 421100 467.754 -168.316 112.534 -176.97 670.319 -23.2778 126.82 -30.6648 -1083.67 ENERGY: 421100 6382.7929 12308.4933 5065.4616 247.6176 -113408.0332 1203.4665 3.1003 0.0000 35106.0254 -53091.0756 307.5772 -88197.1010 -52908.4081 309.0647 -12028.7569 89.6273 455709.4717 21.1889 18.1326 SMD 421200 -7.91673 -13.4067 1.78729 0 0 -215.834 PRESSURE: 421200 -11315.8 -388.561 162.801 -388.561 -11760.4 23.3451 172.712 5.01593 -13726.7 GPRESSURE: 421200 862.231 -207.203 68.1975 -221.707 495.43 -42.6548 160.437 121.358 -1282.61 PRESSAVG: 421200 550.358 -84.194 29.093 -84.194 652.694 -29.1894 39.9423 -51.0266 -1213.19 GPRESSAVG: 421200 548.724 -72.8516 38.5903 -76.6523 664.572 -33.756 42.3146 -44.0466 -1216.79 ENERGY: 421200 6423.5254 12280.9838 5020.3517 251.4687 -113588.7981 1246.5041 1.7626 0.0000 35353.0990 -53011.1029 309.7419 -88364.2019 -52823.3875 309.1436 -12267.6302 25.0167 455270.9900 -3.3802 -1.1636 SMD 421300 -7.93295 -13.395 2.25078 0 0 -377.196 PRESSURE: 421300 -12017.6 -100.335 97.4825 -100.335 -12213.3 49.0864 99.8242 44.3334 -14279.6 GPRESSURE: 421300 180.131 -134.944 68.1107 -249.172 21.2339 154.677 33.7257 191.015 -1760.97 PRESSAVG: 421300 595.794 -113.683 56.0265 -113.683 667.952 -62.0908 60.5539 -72.6023 -1312.5 GPRESSAVG: 421300 596.159 -118.783 52.8001 -113.213 657.052 -56.2623 63.1623 -66.8191 -1315.59 ENERGY: 421300 6474.4815 12209.8130 4993.1338 229.5133 -112944.4191 797.6455 1.0554 0.0000 35147.8594 -53090.9173 307.9437 -88238.7767 -52904.4553 309.2460 -12836.8355 -519.8688 456416.3844 -16.2515 -20.7938 SMD 421400 -7.76167 -13.0964 1.66173 0 0 -172.908 PRESSURE: 421400 -11544.4 -233.224 -57.2287 -233.224 -11952.8 114.289 -55.8946 107.371 -13564.1 GPRESSURE: 421400 551.275 -101.153 -121.044 -397.282 409.441 110.627 4.47295 173.059 -1066.11 PRESSAVG: 421400 723.915 -62.6751 33.4629 -62.6751 755.991 -0.161815 35.2177 -6.70531 -1444.26 GPRESSAVG: 421400 721.302 -74.7835 34.8696 -70.5268 755.292 -1.02441 33.819 -25.4592 -1435.61 ENERGY: 421400 6420.7694 12293.2260 5007.6399 259.3783 -113122.2678 939.9302 2.1265 0.0000 35130.2793 -53068.9183 307.7897 -88199.1976 -52883.2691 308.8067 -12353.7838 -35.1324 454877.1688 11.8830 13.6622 SMD 421500 -7.80276 -13.0651 1.54491 0 0 -132.673 PRESSURE: 421500 -11645.5 59.8592 9.08954 59.8592 -10872.2 -435.4 11.8213 -437.252 -13366.4 GPRESSURE: 421500 632.976 16.316 17.058 178.618 1171.51 -105.146 23.6085 -201.5 -791.98 PRESSAVG: 421500 605.611 -65.2438 108.409 -65.2438 789.152 -30.8888 111.774 -38.9021 -1382.85 GPRESSAVG: 421500 606.193 -60.2686 102.076 -67.3058 784.133 -26.0826 107.97 -30.1614 -1389.7 ENERGY: 421500 6336.2864 12325.5457 5065.1415 246.3871 -113362.0060 979.0046 2.2918 0.0000 35345.9330 -53061.4159 309.6791 -88407.3489 -52872.4756 309.3663 -11961.3741 337.5037 454853.9839 3.9699 0.2088 SMD 421600 -8.11427 -13.3675 2.11187 0 0 -329.98 PRESSURE: 421600 -11354.2 -147.46 -19.5601 -147.46 -11368.4 -108.023 -23.9255 -111.169 -13791.1 GPRESSURE: 421600 561.32 -101.379 8.7002 -43.8969 667.737 154.732 133.181 94.2415 -1331.48 PRESSAVG: 421600 551.118 -91.335 155.274 -91.335 681.625 -45.5759 152.596 -47.6798 -1218.84 GPRESSAVG: 421600 563.268 -95.8061 160.112 -87.4427 679.031 -39.7945 155.923 -56.2105 -1217.39 ENERGY: 421600 6416.8601 12135.0831 5025.9055 240.6309 -113281.2382 1151.3405 1.3460 0.0000 35311.4254 -52998.6467 309.3767 -88310.0721 -52810.1274 309.0919 -12171.2639 -34.1415 454998.9914 4.6339 8.3038 SMD 421700 -7.89358 -13.2831 2.0748 0 0 -317.45 PRESSURE: 421700 -11040 -217.336 228.272 -217.336 -11451.8 -176.355 220.337 -189.601 -12643.9 GPRESSURE: 421700 779.712 -105.466 282.302 -55.7416 699.039 -61.5052 125.886 266.233 -948.248 PRESSAVG: 421700 663.735 -10.6077 37.51 -10.6077 558.222 -58.4044 32.6269 -63.6882 -1240.13 GPRESSAVG: 421700 643.945 3.85519 32.8063 -12.734 572.164 -59.5218 41.499 -56.0769 -1240.28 ENERGY: 421700 6325.8516 12382.4578 5021.0684 269.3721 -112935.4533 970.4103 1.0857 0.0000 34964.3989 -53000.8085 306.3363 -87965.2073 -52817.9191 309.4735 -11711.8894 176.8344 454526.6871 -6.0571 -8.0587 SMD 421800 -7.89352 -13.3632 2.32036 0 0 -403.103 PRESSURE: 421800 -11434.1 -247.287 27.0646 -247.287 -11847.5 46.3816 19.5702 28.9774 -13382.5 GPRESSURE: 421800 577.436 -85.8465 38.3231 -131.568 135.604 -76.627 7.74179 126.207 -1331.69 PRESSAVG: 421800 615.719 37.2991 39.7383 37.2991 563.017 -89.4964 34.6544 -108.499 -1228.6 GPRESSAVG: 421800 635.781 22.3079 40.5954 45.4963 556.519 -99.0354 21.904 -97.601 -1235 ENERGY: 421800 6465.6919 12233.5921 5056.5041 222.4229 -113308.9914 1049.6298 1.5144 0.0000 35232.0846 -53047.5515 308.6816 -88279.6361 -52869.5448 308.7063 -12221.3775 -206.2155 453703.2324 -16.6206 -14.2326 SMD 421900 -8.48755 -13.0159 2.20268 0 0 -362.57 PRESSURE: 421900 -11536.5 138.947 99.2109 138.947 -11892.3 -266.086 95.16 -279.128 -13923.5 GPRESSURE: 421900 304.368 137.553 147.281 -56.194 38.5366 -112.183 2.09175 -132.278 -1817.45 PRESSAVG: 421900 703.043 18.4068 21.2318 18.4068 678.947 -132.54 17.0123 -147.868 -1344.83 GPRESSAVG: 421900 698.552 21.5098 32.1971 7.06691 679.994 -134.853 24.2436 -151.186 -1334.86 ENERGY: 421900 6460.0623 12265.4128 4964.5226 250.8841 -112672.9289 638.0479 0.8162 0.0000 35040.3507 -53052.8324 307.0018 -88093.1831 -52868.5691 309.4175 -12450.7483 -491.5146 455045.2866 12.3877 14.5627 SMD 422000 -8.42481 -13.2402 2.36753 0 0 -420.184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 422000 -11132.4 136.147 -79.2454 136.147 -11806.2 -285.961 -80.629 -296.535 -12622.3 GPRESSURE: 422000 1170.52 91.5222 -34.792 8.20565 847.267 -312.726 -43.3831 -249.623 -314.727 PRESSAVG: 422000 704.652 2.64732 72.5353 2.64732 687.086 -134.808 71.1039 -148.477 -1335.05 GPRESSAVG: 422000 697.576 3.06803 65.1859 2.07271 690.717 -134.456 72.7039 -150.416 -1331.44 TIMING: 422000 CPU: 9623.93, 0.0227842/step Wall: 9623.93, 0.0227842/step, 35.3028 hours remaining, 175.964844 MB of memory 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 6439.1421 12108.3241 5021.3763 248.1251 -113151.5452 1073.7717 1.1437 0.0000 35176.4820 -53083.1802 308.1945 -88259.6622 -52899.6505 308.5190 -11853.6124 567.6860 453312.4510 18.8966 18.9521 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 -8.14464 -13.0602 1.89538 0 0 -256.509 PRESSURE: 422100 -11695.7 -303.902 -146.544 -303.902 -12335.4 175.915 -138.058 166.958 -13871 GPRESSURE: 422100 708.533 -296.4 -154.835 -228.962 377.24 97.1882 -43.1128 123.58 -1409.22 PRESSAVG: 422100 623.773 -7.18023 26.09 -7.18023 694.456 -82.0632 31.1132 -89.8112 -1334.92 GPRESSAVG: 422100 629.786 -8.40611 18.7536 -1.32702 689.882 -77.8246 24.5954 -92.311 -1336.13 ENERGY: 422100 6429.8040 12368.2662 5051.5481 249.2635 -112997.8676 926.2607 2.6953 0.0000 34865.9612 -53104.0686 305.4739 -87970.0298 -52922.8387 308.1537 -12633.9913 -107.8167 454970.0494 -5.5642 -5.4872 SMD 422200 -7.84813 -13.3524 1.96999 0 0 -282.777 PRESSURE: 422200 -11603 -95.8769 -483.405 -95.8769 -11444.4 219.8 -479.945 199.813 -13398.8 GPRESSURE: 422200 598.943 -83.5516 -122.216 -269.345 891.176 249.9 -122.454 221.987 -1296.11 PRESSAVG: 422200 617.327 -5.85931 25.3537 -5.85931 679.946 -1.68175 29.3044 -13.9664 -1288.8 GPRESSAVG: 422200 615.372 -1.45007 31.6198 -11.0984 684.109 -0.989806 30.2546 -2.46414 -1292.24 ENERGY: 422200 6325.9580 12212.3159 4987.1503 239.5491 -113287.5687 946.8579 3.2823 0.0000 35378.4074 -53194.0479 309.9636 -88572.4553 -53007.4168 308.5040 -12148.7473 64.6706 453726.0058 2.8252 2.4125 SMD 422300 -8.19759 -13.4169 1.85479 0 0 -243.104 PRESSURE: 422300 -12083.1 -4.5882 -184.577 -4.5882 -12348.9 -56.8469 -180.797 -82.8221 -13789.2 GPRESSURE: 422300 154.854 27.4246 -58.9141 133.614 90.1363 -32.4342 -196.288 -170.903 -1783.2 PRESSAVG: 422300 548.544 8.05813 -3.28757 8.05813 720.879 -39.4126 1.06395 -65.6543 -1170.24 GPRESSAVG: 422300 550.562 7.41129 1.07546 2.68383 712.02 -45.1701 -1.49922 -77.1035 -1165.02 ENERGY: 422300 6395.9058 12199.2641 5023.4465 252.8383 -113043.5729 782.7502 3.8244 0.0000 35166.2727 -53219.2710 308.1050 -88385.5437 -53028.4459 308.8094 -12740.4034 -512.7364 453855.2118 33.0624 32.5198 SMD 422400 -8.3312 -13.354 2.10824 0 0 -331.5 PRESSURE: 422400 -11547.8 -65.5116 -32.6144 -65.5116 -11644.9 -275.363 -22.7151 -295.884 -13859.8 GPRESSURE: 422400 755.154 -3.16736 -165.598 -154.823 622.884 -147.889 93.0615 -227.629 -1642.76 PRESSAVG: 422400 543.676 -54.2399 37.5954 -54.2399 603.187 -64.4147 43.9293 -87.0679 -1203.74 GPRESSAVG: 422400 539.857 -48.9867 25.0375 -53.7095 612.075 -61.9136 41.2107 -86.807 -1200.54 ENERGY: 422400 6458.6789 12130.2627 5002.6238 264.0525 -113301.1135 1008.8447 2.5707 0.0000 35154.1858 -53279.8942 307.9991 -88434.0800 -53100.3934 308.4292 -12350.8101 -88.2421 453470.1645 -18.9594 -16.2035 SMD 422500 -8.15415 -13.2976 1.92631 0 0 -268.645 PRESSURE: 422500 -11792.9 178.382 -46.8489 178.382 -10736.8 -395.524 -44.7696 -411.018 -12783 GPRESSURE: 422500 552.054 -127.123 3.55686 -44.5944 1159.71 -264.85 -51.9488 -256.029 -828.74 PRESSAVG: 422500 527.692 -110.732 -36.7141 -110.732 737.396 -95.7924 -29.8471 -113.326 -1194.43 GPRESSAVG: 422500 528.855 -122.711 -28.082 -104.173 735.153 -86.1376 -30.0798 -109.313 -1210.26 ENERGY: 422500 6398.1282 12245.8811 5032.7647 240.4772 -113459.7674 1103.0356 2.0630 0.0000 35201.4738 -53235.9437 308.4134 -88437.4176 -53049.7605 309.1277 -11770.8695 294.3397 452675.1813 23.5513 17.9157 SMD 422600 -7.56776 -12.962 1.77852 0 0 -217.649 PRESSURE: 422600 -12217.4 -120.194 28.1623 -120.194 -11574.5 -302.678 31.4156 -323.082 -13722.8 GPRESSURE: 422600 227.199 -77.8658 -79.3543 20.5762 433.223 -157.304 10.4028 46.6267 -1476.86 PRESSAVG: 422600 564.337 -82.9724 10.7149 -82.9724 828.054 -135.264 11.3681 -152.399 -1312.5 GPRESSAVG: 422600 568.557 -73.9704 10.9364 -81.3055 814.504 -148.102 10.7269 -152.755 -1301.48 ENERGY: 422600 6344.0624 12158.3266 5026.1999 258.4208 -113382.0047 1138.3834 3.6142 0.0000 35239.4610 -53213.5366 308.7462 -88452.9976 -53024.8165 308.4311 -12504.9066 -272.1468 453852.9573 26.6312 27.1931 SMD 422700 -7.8158 -12.6986 2.0625 0 0 -316.65 PRESSURE: 422700 -11418.3 26.9439 -235.398 26.9439 -11160.3 -92.3619 -233.479 -114.358 -13381.5 GPRESSURE: 422700 1011.75 -85.8123 -147.415 -8.26781 1062.6 3.85671 -37.5544 115.888 -994.488 PRESSAVG: 422700 609.83 -19.6127 -6.90756 -19.6127 675.779 -39.1987 -6.46463 -61.4211 -1238.96 GPRESSAVG: 422700 611.652 -21.3845 -6.55442 -20.0002 686.411 -37.8195 -3.75378 -63.5841 -1243.73 ENERGY: 422700 6365.9433 12221.9741 4987.5771 252.1114 -113454.0654 1223.7080 3.4882 0.0000 35145.4242 -53253.8391 307.9223 -88399.2633 -53070.9719 308.3821 -11986.6770 359.9550 453463.9554 15.5505 18.1102 SMD 422800 -7.84387 -13.1465 1.75131 0 0 -208.892 PRESSURE: 422800 -11517.1 212.89 15.7096 212.89 -11271.5 -388.167 16.4222 -409.075 -13579.4 GPRESSURE: 422800 687.282 -37.1682 -13.0657 160.945 932.014 -314.834 17.3321 -144.709 -1077.13 PRESSAVG: 422800 645.907 -22.1311 -18.7727 -22.131 665.909 -68.6052 -18.2252 -90.4861 -1308.9 GPRESSAVG: 422800 643.709 -24.7715 -25.2926 -25.5048 666.524 -66.4885 -15.0174 -93.2726 -1306.41 ENERGY: 422800 6460.5362 12210.4517 5037.3178 249.2134 -113634.7104 1216.9769 2.5048 0.0000 35168.8528 -53288.8568 308.1276 -88457.7096 -53109.2699 308.8005 -12122.6791 180.7215 453073.0413 0.9729 1.2752 SMD 422900 -7.78157 -13.1282 1.68524 0 0 -186.288 PRESSURE: 422900 -11865.5 -178.298 -235.936 -178.298 -11272.5 -265.09 -235.226 -279.377 -13443.8 GPRESSURE: 422900 506.895 -2.82992 -299.46 -212.07 604.639 1.14371 -353.563 -14.339 -1088.48 PRESSAVG: 422900 659.354 -1.89627 -79.3898 -1.89627 760.381 -85.6691 -78.8411 -99.6436 -1414.44 GPRESSAVG: 422900 663.498 -2.00438 -82.3547 -9.39464 758.116 -82.3911 -82.3904 -98.295 -1419.33 ENERGY: 422900 6375.1742 12115.2617 5049.2573 227.7304 -113366.7316 1152.1572 0.8677 0.0000 35148.5193 -53297.7640 307.9495 -88446.2833 -53103.2287 308.2036 -12193.9134 7.6841 454271.1359 1.7657 0.7606 SMD 423000 -7.93888 -12.8612 1.91662 0 0 -267.016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 423000 -11633.8 79.3241 -110.344 79.3241 -11261 160.709 -110.053 153.371 -13508.2 GPRESSURE: 423000 792.588 383.273 -0.961083 145.763 748.702 54.5045 -183.326 -1.2013 -1166.17 PRESSAVG: 423000 647.667 -6.51241 2.02173 -6.51241 717.61 -142.055 4.2476 -153.827 -1263.13 GPRESSAVG: 423000 649.344 -9.42124 14.9699 8.05191 719.466 -143.902 -4.3704 -158.003 -1257.58 TIMING: 423000 CPU: 9646.8, 0.0228707/step Wall: 9646.8, 0.0228707/step, 35.4305 hours remaining, 175.964844 MB of memory 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 6305.3352 12201.3176 5027.7451 251.6502 -113485.2090 1211.9856 0.6744 0.0000 35205.1435 -53281.3574 308.4456 -88486.5009 -53088.2121 308.1750 -12134.3592 125.0401 454722.0025 34.0489 37.0773 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 -7.6239 -12.9269 2.13221 0 0 -342.258 PRESSURE: 423100 -12370.3 -440.88 -168.474 -440.88 -11919.6 172.244 -169.712 158.978 -13780.6 GPRESSURE: 423100 40.1333 -265.685 -158.601 -175.201 454.916 67.8465 -170.571 -216.702 -1599.62 PRESSAVG: 423100 649.264 -118.285 5.13417 -118.285 687.007 -5.07185 3.82815 -15.5874 -1346.23 GPRESSAVG: 423100 650.546 -113.468 -4.23001 -103.128 687.33 -8.13588 13.2876 -17.2666 -1350.31 ENERGY: 423100 6360.7045 12247.9954 4973.3063 255.5152 -113000.8012 734.5559 1.4619 0.0000 35124.4459 -53302.8161 307.7385 -88427.2620 -53118.6177 308.1431 -12690.1369 -368.1902 455400.6008 -3.3207 -4.1432 SMD 423200 -7.85185 -13.0679 2.01565 0 0 -302.114 PRESSURE: 423200 -11942.8 36.5099 144.675 36.5099 -12009 231.628 145.53 215.498 -13842.4 GPRESSURE: 423200 572.666 84.7818 71.5999 102.991 588.134 169.816 161.675 -58.1749 -1458.34 PRESSAVG: 423200 674.298 -57.1353 89.6207 -57.1353 741.663 -31.1547 91.7209 -46.2719 -1365.4 GPRESSAVG: 423200 664.927 -61.929 90.0549 -77.5386 740.799 -35.867 97.4779 -40.4984 -1365.31 ENERGY: 423200 6361.2500 12215.9804 4991.9241 250.5254 -113468.1074 1155.8137 2.0501 0.0000 35118.7695 -53371.7940 307.6888 -88490.5635 -53192.4276 308.7634 -12598.0574 -99.1807 454269.9583 16.8526 13.4711 SMD 423300 -8.06768 -13.1241 2.53794 0 0 -483.901 PRESSURE: 423300 -11904.9 -310.259 -84.8973 -310.259 -11579 -206.406 -82.5473 -221.262 -13612.4 GPRESSURE: 423300 542.569 -189.031 -35.8242 -244.6 982.835 -283.906 -77.0718 -244.237 -1225.13 PRESSAVG: 423300 569.56 -92.2329 19.4671 -92.2329 747.478 -122.481 19.7063 -135.799 -1315.11 GPRESSAVG: 423300 566.516 -91.0996 22.7862 -98.627 745.068 -119.398 10.1359 -141.274 -1314.91 ENERGY: 423300 6430.4354 12166.1957 4992.7839 261.5826 -113476.0066 1162.3353 2.9747 0.0000 35064.9604 -53394.7387 307.2174 -88459.6990 -53214.5303 308.2672 -12365.4423 100.0912 453786.6210 0.6437 -1.1069 SMD 423400 -7.94944 -13.1664 2.29673 0 0 -400.454 PRESSURE: 423400 -12209.2 -520.664 -16.227 -520.664 -12111.6 13.376 -10.9972 0.60652 -13787.1 GPRESSURE: 423400 154.664 -335.069 -158.987 -246.738 369.812 22.6323 -208.808 -258.044 -1552.6 PRESSAVG: 423400 547.792 -156.811 -72.904 -156.811 790.665 -16.8773 -71.8722 -27.1457 -1340.3 GPRESSAVG: 423400 547.207 -164.909 -69.4436 -142.964 787.631 -11.2666 -78.7486 -26.5425 -1344.53 ENERGY: 423400 6410.5997 12213.7138 4975.8748 260.0673 -113314.1925 889.0353 2.4582 0.0000 35145.6105 -53416.8331 307.9240 -88562.4436 -53233.7107 308.0913 -12702.6197 -342.7094 454510.9897 -0.6129 -3.2310 SMD 423500 -7.91267 -13.0882 1.81397 0 0 -233.092 PRESSURE: 423500 -11790.3 -157.194 106.475 -157.194 -11792.3 -393.733 115.231 -411.533 -13557.5 GPRESSURE: 423500 333.613 -58.1675 22.8815 -144.039 617.921 -253.502 135.805 -304.319 -1317.62 PRESSAVG: 423500 455.672 -80.3498 -17.6854 -80.3498 725.771 -131.469 -10.8951 -143.586 -1292.93 GPRESSAVG: 423500 461.085 -75.6425 -23.5712 -73.8099 725.161 -145.305 5.11111 -130.668 -1286.88 ENERGY: 423500 6430.1430 12188.6058 5028.5100 236.0870 -113638.0775 1287.0274 1.5798 0.0000 35151.6898 -53314.4346 307.9772 -88466.1244 -53128.4585 308.2098 -12380.0456 -122.0302 453194.5325 -37.1632 -33.5436 SMD 423600 -8.05483 -13.389 2.02343 0 0 -306.206 PRESSURE: 423600 -11743.9 117.452 225.975 117.452 -11474.9 -85.5279 245.697 -110.843 -13458.2 GPRESSURE: 423600 440.904 -94.1602 218.164 23.5784 839.929 -66.4566 280.764 -27.1259 -1382.51 PRESSAVG: 423600 522.055 -60.4636 28.5174 -60.4636 757.252 -53.388 43.6673 -77.3577 -1326.24 GPRESSAVG: 423600 524.098 -62.93 38.6272 -67.4466 758.773 -35.9838 40.6474 -89.5984 -1325.94 ENERGY: 423600 6479.0000 12125.9385 5034.4260 258.9138 -113429.7948 1104.4763 3.7762 0.0000 35101.7349 -53321.5290 307.5396 -88423.2639 -53139.7182 308.3438 -12225.6876 -33.8927 454292.5793 -15.6451 -14.3567 SMD 423700 -8.042 -13.3543 1.24917 0 0 -37.5793 PRESSURE: 423700 -11872.1 169.379 -34.0446 169.379 -11451.7 -241.556 -27.6454 -265.504 -13752.2 GPRESSURE: 423700 288.283 189.029 57.1847 -57.3751 634.553 -143.805 74.3314 -132.859 -1458.14 PRESSAVG: 423700 516.245 41.8743 -57.9754 41.8743 931.45 -107.653 -46.7705 -130.269 -1416.88 GPRESSAVG: 423700 521.489 50.5892 -58.4274 29.5364 926.869 -118.118 -60.6038 -131.923 -1414.83 ENERGY: 423700 6419.0835 12245.7838 4943.1820 235.5628 -113560.9450 1146.1084 1.9984 0.0000 35186.9296 -53382.2965 308.2860 -88569.2260 -53193.0270 308.7302 -12358.6661 -178.4361 453383.8968 10.2707 11.1766 SMD 423800 -7.75228 -13.1813 1.69508 0 0 -192.833 PRESSURE: 423800 -11105.9 -65.525 -212.587 -65.525 -11101.3 -193.061 -202.261 -203.438 -13542.2 GPRESSURE: 423800 854.659 -116.101 62.0129 -148.084 921.656 1.33383 -47.6362 27.9468 -1459.15 PRESSAVG: 423800 586.593 -51.2694 39.0424 -51.2694 709.019 -108.538 43.7559 -123.452 -1304.69 GPRESSAVG: 423800 584.325 -59.9129 30.6295 -38.8621 715.332 -94.8444 52.7634 -119.952 -1308.77 ENERGY: 423800 6400.0650 12229.1046 4956.4124 231.7447 -113322.5741 1016.8842 2.4436 0.0000 35135.0797 -53350.8398 307.8317 -88485.9195 -53163.2716 308.6118 -11916.4666 105.7214 453673.3728 -3.0248 -3.0385 SMD 423900 -7.68019 -13.1174 1.60352 0 0 -161.373 PRESSURE: 423900 -11717.7 63.7187 -109.092 63.7187 -11441.6 -323.95 -98.2329 -329.092 -13365.6 GPRESSURE: 423900 702.003 -23.7877 -53.4995 64.8522 991.309 -163.179 12.9927 -114.69 -1236.51 PRESSAVG: 423900 538.768 -47.661 31.1936 -47.661 701.912 7.26844 46.5241 -4.19526 -1305.72 GPRESSAVG: 423900 538.998 -38.032 34.8825 -56.0953 708.893 -1.73329 55.4169 2.27006 -1306.83 ENERGY: 423900 6372.4230 12132.0265 5020.5793 243.7637 -113564.5136 1036.5113 3.2504 0.0000 35432.3976 -53323.5619 310.4366 -88755.9595 -53129.3732 308.6721 -12174.9841 152.2668 454156.4053 -21.6806 -19.6463 SMD 424000 -8.33392 -13.6587 1.92588 0 0 -273.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 424000 -12357 14.0071 -13.7507 14.0071 -11597.5 -362.997 -4.48904 -364.693 -13746.7 GPRESSURE: 424000 102.119 -138.751 -264.057 -133.353 842.673 -233.59 -26.7259 -99.7247 -1531.09 PRESSAVG: 424000 448.765 -173.838 -17.942 -173.838 811.738 -99.0029 -6.90776 -102.094 -1175.57 GPRESSAVG: 424000 448.002 -187.488 -26.5292 -164.209 805.882 -99.4858 -14.4533 -110.043 -1178.79 TIMING: 424000 CPU: 9669.63, 0.0228351/step Wall: 9669.63, 0.0228351/step, 35.3691 hours remaining, 175.964844 MB of memory 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 6330.9914 12166.0795 4982.4972 266.1063 -113219.9285 1027.9323 3.1973 0.0000 35030.4238 -53412.7008 306.9148 -88443.1246 -53224.8411 308.1951 -12567.0872 -195.4313 455019.0216 28.3110 25.0316 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 -8.70193 -13.183 1.97837 0 0 -292.287 PRESSURE: 424100 -11659.1 -172.487 134.358 -172.487 -11583.5 -509.713 146.404 -514.469 -13356.6 GPRESSURE: 424100 838.187 -109.064 20.7957 -110.639 736.799 -266.167 108.98 -84.4302 -1046.16 PRESSAVG: 424100 585.717 -27.9495 164.344 -27.9495 683.927 -68.627 175.214 -67.9129 -1237.16 GPRESSAVG: 424100 579.77 -17.2013 166.448 -32.5478 685.171 -73.4334 171.292 -69.2762 -1235.62 ENERGY: 424100 6360.6891 12189.6300 5000.7854 245.9616 -113443.4681 1078.6759 2.4518 0.0000 35178.4916 -53386.7829 308.2121 -88565.2744 -53201.6684 307.7723 -12199.7474 176.2756 454549.9145 10.8269 9.7737 SMD 424200 -8.13963 -13.099 1.96039 0 0 -286.389 PRESSURE: 424200 -12109 -159.167 173.188 -159.167 -11160.1 -13.1956 178.653 -9.79145 -13510.7 GPRESSURE: 424200 237.061 4.61464 399.32 23.9212 987.029 -34.6109 264.087 15.0977 -1334.9 PRESSAVG: 424200 574.011 -84.9453 116.597 -84.9453 777.815 -84.8389 124.732 -86.9642 -1302.24 GPRESSAVG: 424200 568.257 -88.1976 124.52 -78.3199 772.846 -78.1449 123.179 -84.9698 -1302.62 ENERGY: 424200 6391.8955 12100.8893 5002.0287 263.4869 -113329.3884 1164.6312 1.8860 0.0000 35054.7083 -53349.8625 307.1276 -88404.5708 -53165.5137 307.2726 -12259.9063 -36.9378 454628.3691 16.5276 12.8279 LDB: ============= START OF LOAD BALANCING ============== 9682.89 LDB: ============== END OF LOAD BALANCING =============== 9682.89 SMD 424300 -7.9856 -13.0774 1.96065 0 0 -286.825 PRESSURE: 424300 -11552.4 -36.9869 185.667 -36.9869 -10974.1 -121.753 188.179 -126.286 -13032.6 GPRESSURE: 424300 757.495 -12.8984 146.561 -34.831 771.274 -108.279 111.67 0.683861 -1187.23 PRESSAVG: 424300 455.967 -117.65 14.4262 -117.65 721.407 -147.772 18.1026 -149.469 -1284.78 GPRESSAVG: 424300 464.437 -109.522 6.47098 -127.66 729.098 -145.786 21.2632 -151.083 -1290.83 ENERGY: 424300 6323.5573 12101.8143 5009.5049 230.1782 -113294.5118 1172.3939 2.1791 0.0000 35279.6453 -53175.2388 309.0983 -88454.8841 -52991.1911 308.9685 -11853.0133 113.8448 453983.1803 -35.8022 -32.4321 LDB: ============= START OF LOAD BALANCING ============== 9685.18 LDB: TIME 9685.18 LOAD: AVG 1.56153 MAX 1.6156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28174 LDB: TIME 9685.18 LOAD: AVG 1.56153 MAX 1.6156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28174 LDB: ============== END OF LOAD BALANCING =============== 9685.18 SMD 424400 -7.86862 -13.2244 2.00113 0 0 -301.238 PRESSURE: 424400 -12078.9 -435.065 -81.0174 -435.065 -11227.8 -76.0583 -74.0827 -93.1874 -13246.5 GPRESSURE: 424400 155.182 -325.294 -27.2317 -258.818 520.261 -299.1 128.545 46.8722 -1136.2 PRESSAVG: 424400 564.869 -91.6815 65.0663 -91.6815 698.763 -30.4143 72.0277 -40.4947 -1199.43 GPRESSAVG: 424400 572.958 -95.5258 67.7171 -84.3319 698.158 -40.4463 75.9372 -34.6548 -1196.58 ENERGY: 424400 6353.3514 12135.7339 5007.6435 269.7213 -113165.0915 846.7390 3.8879 0.0000 35331.0983 -53216.9161 309.5491 -88548.0144 -53023.3095 308.7480 -12184.3997 -153.5860 454759.5663 21.4005 24.8456 SMD 424500 -7.8121 -13.2749 2.11601 0 0 -341.493 PRESSURE: 424500 -12121.8 -324.358 185.287 -324.358 -11583.1 -52.998 196.307 -66.1005 -13307.7 GPRESSURE: 424500 230.828 -124.142 162.23 -267.811 349.326 -23.0099 47.5621 87.9624 -1171.07 PRESSAVG: 424500 484.285 -75.5585 43.2962 -75.5585 816.782 18.0218 55.2964 -1.82155 -1249.75 GPRESSAVG: 424500 474.338 -76.4821 47.0344 -77.773 816.263 16.5894 49.2129 5.10648 -1243.26 ENERGY: 424500 6386.8835 12176.9333 4989.9482 248.0224 -112994.7912 835.7088 3.3326 0.0000 35248.2842 -53105.6783 308.8235 -88353.9625 -52916.3021 308.4988 -12337.5219 -196.9711 454421.7925 17.1045 15.7816 SMD 424600 -7.79953 -13.4849 1.91801 0 0 -273.056 PRESSURE: 424600 -12517.5 116.389 378.338 116.389 -11465.2 -135.791 394.213 -154.133 -13166.9 GPRESSURE: 424600 370.006 263.359 90.6614 269.603 850.065 16.2107 247.003 -137.33 -1044.39 PRESSAVG: 424600 374.184 150.057 99.1536 150.057 859.316 -12.1706 107.931 -24.6907 -1247.62 GPRESSAVG: 424600 377.838 135.99 96.0722 150.309 860.764 -12.3619 113.106 -35.3401 -1256.65 ENERGY: 424600 6426.7305 12116.1763 5009.8661 259.7438 -113264.5941 1091.9757 1.4901 0.0000 35213.3911 -53145.2205 308.5178 -88358.6115 -52963.9188 308.5979 -12383.2134 58.5600 454884.2268 -4.7066 -6.0146 SMD 424700 -7.73497 -13.2024 1.92069 0 0 -274.335 PRESSURE: 424700 -12057.1 -227.109 -81.3244 -227.109 -11201.7 -357.175 -71.9147 -369.938 -13799.8 GPRESSURE: 424700 770.661 -239.251 54.9136 -106.245 1164.5 -207.735 -66.7794 -259.336 -1180.66 PRESSAVG: 424700 510.856 38.0116 104.453 38.0116 787.611 -106.356 117.609 -118.782 -1367.88 GPRESSAVG: 424700 516.173 49.9591 104.877 27.1767 778.415 -105.382 120.089 -103.243 -1358.84 ENERGY: 424700 6397.4901 12201.2503 5013.5706 248.3923 -113762.4846 1390.1677 1.5027 0.0000 35396.4682 -53113.6426 310.1218 -88510.1109 -52928.2819 309.1184 -12352.8455 251.5008 452778.5539 -23.1385 -21.4172 SMD 424800 -7.92409 -13.2545 2.29779 0 0 -405.684 PRESSURE: 424800 -12092.9 156.102 -57.2849 156.102 -11216.7 -49.3231 -50.4685 -55.6545 -13493.8 GPRESSURE: 424800 473.61 -53.4176 91.8111 98.0474 1001.81 13.2742 168.207 -137.656 -1337.28 PRESSAVG: 424800 492.291 73.1928 -4.92792 73.1928 954.585 -80.909 1.68725 -90.4162 -1364.36 GPRESSAVG: 424800 488.047 64.683 -3.1531 79.8097 953.482 -78.1581 -5.61267 -99.4722 -1369.8 ENERGY: 424800 6334.8154 12275.8121 5011.8739 255.3375 -113348.5711 1013.9002 1.1414 0.0000 35243.6807 -53212.0099 308.7832 -88455.6905 -53029.0612 309.4554 -12267.8353 46.0475 453404.6383 27.5061 23.9099 SMD 424900 -7.93296 -13.523 1.78222 0 0 -226.926 PRESSURE: 424900 -11896.6 -84.4994 170.611 -84.4994 -11234.9 -169.877 180.257 -194.488 -13764.1 GPRESSURE: 424900 522.784 -62.8973 52.6092 67.3418 914.974 84.5441 315.482 18.8801 -1444.35 PRESSAVG: 424900 468.326 -15.7464 77.0843 -15.7464 857.146 26.8008 83.7782 12.4214 -1343.88 GPRESSAVG: 424900 461.216 -7.14375 74.4837 -10.8427 857.628 32.1615 87.0123 0.240132 -1340.19 ENERGY: 424900 6345.6491 12199.8534 5040.7790 253.8194 -113315.6704 1068.8041 1.8332 0.0000 35219.9933 -53184.9389 308.5757 -88404.9322 -53007.3790 309.0674 -12298.5245 -2.1988 454572.8969 -6.1367 -7.1158 SMD 425000 -8.03908 -13.5806 1.75369 0 0 -217.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 425000 -11625.3 35.3279 190.879 35.3279 -11359.4 -452.623 196.595 -480.007 -13299.9 GPRESSURE: 425000 638.546 -133.726 76.9842 169.78 606.23 -135.806 269.555 -195.246 -1298.24 PRESSAVG: 425000 517.839 -96.0123 132.586 -96.0123 806.978 -32.5145 138.188 -56.793 -1338.26 GPRESSAVG: 425000 520.162 -97.6594 125.396 -107.467 808.653 -35.5569 140.694 -51.4527 -1337.68 TIMING: 425000 CPU: 9692.48, 0.0228439/step Wall: 9692.48, 0.0228439/step, 35.3763 hours remaining, 175.964844 MB of memory 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 6330.1779 12269.5540 4979.7273 248.0002 -113315.2325 1181.3524 2.7068 0.0000 35101.9546 -53201.7593 307.5415 -88303.7139 -53007.6192 308.8594 -12094.8516 -17.8198 455093.4476 -4.4813 -2.9537 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 -7.88704 -13.2364 2.33883 0 0 -420.982 PRESSURE: 425100 -11785 158.056 402.334 158.056 -10893 -211.997 411.339 -230.512 -13761 GPRESSURE: 425100 435.763 129.558 237.225 41.4664 930.889 80.391 274.425 -6.28701 -1756.38 PRESSAVG: 425100 568.959 1.32501 83.914 1.32501 911.553 -68.9779 92.0011 -93.0225 -1426.75 GPRESSAVG: 425100 570.317 0.352316 91.2898 8.41138 902.654 -69.4838 94.5999 -97.8544 -1426.54 ENERGY: 425100 6315.4525 12058.6098 5008.5815 252.6879 -113086.5473 963.5005 3.2748 0.0000 35250.2197 -53234.2206 308.8405 -88484.4403 -53051.7057 308.4794 -12146.3607 -129.9105 455086.2303 17.9212 15.4758 SMD 425200 -8.17188 -13.7276 2.06637 0 0 -326.68 PRESSURE: 425200 -11614.2 314.434 557.323 314.434 -11072.3 -652.155 568.282 -678.645 -12886.4 GPRESSURE: 425200 623.776 4.37419 228.965 -41.8518 1022.61 -321.845 337.433 -292.275 -914.225 PRESSAVG: 425200 527.541 -33.4534 94.8659 -33.4534 803.265 19.9552 108.046 -1.3656 -1441.36 GPRESSAVG: 425200 531.644 -37.3104 87.6329 -35.8355 813.123 25.107 103.321 11.7042 -1445.36 ENERGY: 425200 6340.8500 12191.6888 5068.4972 246.4761 -113628.3921 1261.7806 5.4722 0.0000 35228.7229 -53284.9043 308.6522 -88513.6272 -53099.3172 308.0906 -11857.6396 244.0531 454061.1176 -36.8501 -33.5296 SMD 425300 -8.04561 -13.5009 1.87411 0 0 -260.238 PRESSURE: 425300 -11562.4 318.829 811.252 318.829 -11284.7 169.118 814.869 146.452 -13406.5 GPRESSURE: 425300 551.281 201.568 588.397 105.216 612.13 208.761 409.523 38.3787 -1254.05 PRESSAVG: 425300 582.533 -6.50481 175.991 -6.50481 746.578 59.7287 187.621 31.614 -1311.6 GPRESSAVG: 425300 580.746 -7.88863 187.858 -5.35987 745.994 60.7932 182.624 18.1868 -1307.81 ENERGY: 425300 6378.0206 12124.6076 4959.9179 223.4877 -113404.4996 1213.0566 3.2397 0.0000 35187.7342 -53314.4353 308.2930 -88502.1694 -53129.1653 308.6910 -12084.5066 -30.2141 455659.7653 5.8362 6.3105 SMD 425400 -8.03782 -13.1934 2.05902 0 0 -324.822 PRESSURE: 425400 -11573.3 -2.82558 320.157 -2.82558 -11301.5 96.1051 323.355 82.8276 -13574.5 GPRESSURE: 425400 485.081 -21.4385 335.199 -108.472 692.724 19.8558 186.626 -165.062 -1299.04 PRESSAVG: 425400 632.985 -8.64264 132.622 -8.64264 782.928 17.5728 138.07 -0.265389 -1435.86 GPRESSAVG: 425400 635.02 0.0449901 129.929 -4.60782 780.861 12.8094 140.442 5.05886 -1434.04 ENERGY: 425400 6319.6008 12283.2011 4983.8242 271.0446 -113509.2835 1179.4619 1.3343 0.0000 35151.5398 -53319.2769 307.9759 -88470.8167 -53139.5522 308.8459 -12149.7812 -40.4126 454625.8349 -6.6495 -6.0542 SMD 425500 -7.94018 -13.5675 2.01902 0 0 -311.274 PRESSURE: 425500 -11567.9 390.256 86.933 390.256 -12110.7 -86.0059 91.9479 -110.259 -13619.3 GPRESSURE: 425500 1002.2 200.032 -37.7104 26.0891 464.925 -138.66 39.1949 -37.7645 -1266.95 PRESSAVG: 425500 643.547 -52.2554 279.593 -52.2554 699.75 -63.1679 283.337 -75.5866 -1387.33 GPRESSAVG: 425500 652.468 -44.9426 275.269 -52.935 702.001 -60.7824 276.063 -68.1776 -1384.16 ENERGY: 425500 6349.8825 12170.6071 5014.7460 247.4275 -113411.5883 1109.4744 2.4376 0.0000 35181.0461 -53335.9669 308.2344 -88517.0130 -53148.9246 308.3632 -12432.5965 66.7233 455246.5117 -14.6772 -9.8968 SMD 425600 -7.80875 -13.4052 2.05727 0 0 -324.907 PRESSURE: 425600 -11932.7 -273.274 235.639 -273.274 -12131 148.156 247.1 128.228 -14128.7 GPRESSURE: 425600 455.228 -176.731 267.323 -358.114 97.1473 39.9942 242.876 -15.3178 -1976.18 PRESSAVG: 425600 696.511 -13.8409 182.983 -13.8409 673.434 27.4675 184.786 9.60153 -1357.9 GPRESSAVG: 425600 696.083 -23.4161 183.26 -13.7813 673.795 27.5672 197.79 -0.00157696 -1361.56 ENERGY: 425600 6395.6383 12277.5478 4995.2823 246.8767 -113496.7046 1083.4599 1.6374 0.0000 35044.2193 -53452.0429 307.0357 -88496.2622 -53269.2482 308.2430 -12730.7830 -474.6008 456094.0946 4.0152 2.7737 SMD 425700 -8.04527 -13.5659 2.22228 0 0 -382.58 PRESSURE: 425700 -11759.9 -260.739 42.7046 -260.739 -10505.8 -361.907 52.5957 -388.092 -12929.4 GPRESSURE: 425700 679.778 -37.5771 43.5772 34.5603 1324.28 -376.488 26.3239 -385.845 -821.978 PRESSAVG: 425700 644.961 -33.8458 226.433 -33.8458 711.079 -45.8828 240.168 -72.2341 -1345.51 GPRESSAVG: 425700 638.572 -22.0041 230.08 -36.0534 702.272 -39.726 236.856 -73.6485 -1347.37 ENERGY: 425700 6307.7261 12195.5460 4960.6940 229.9264 -113548.1553 1380.6515 2.1575 0.0000 34985.7125 -53485.7413 306.5231 -88471.4538 -53300.7699 307.4287 -11731.6731 394.0262 455165.3863 3.5113 -2.1771 SMD 425800 -8.10048 -13.5492 1.83894 0 0 -249.757 PRESSURE: 425800 -11373.6 -537.36 609.663 -537.36 -11521.3 -179.746 606.108 -213.421 -13351 GPRESSURE: 425800 792.251 -448.445 407.86 -54.9297 829 -129.041 450.357 -10.1644 -1138.7 PRESSAVG: 425800 607.575 -205.912 274.582 -205.912 697.297 -99.2603 277.874 -126.707 -1308.77 GPRESSAVG: 425800 599.312 -211.749 272.427 -195.105 710.322 -106.057 275.586 -127.572 -1306.08 ENERGY: 425800 6273.1679 12206.3629 4986.4915 248.9966 -113665.5155 1370.4520 3.0596 0.0000 35169.9258 -53407.0592 308.1370 -88576.9849 -53224.1678 307.1727 -12081.9774 160.8487 454342.9369 -1.2991 1.1855 SMD 425900 -8.27943 -13.3467 2.38898 0 0 -441.185 PRESSURE: 425900 -11718.8 -9.29459 96.2998 -9.29459 -11478.4 -166.969 99.3833 -189.547 -13464.2 GPRESSURE: 425900 720.186 -102.36 65.3756 -153.135 609.01 -142.292 176.99 -75.35 -1260.33 PRESSAVG: 425900 628.107 -121.725 278.378 -121.725 726.359 49.4538 281.769 16.8545 -1385.12 GPRESSAVG: 425900 630.681 -115.837 282.396 -137.5 716.638 47.2778 280.82 24.905 -1381.15 ENERGY: 425900 6365.6516 12303.3608 4983.7997 255.6241 -113702.6982 1381.0568 2.2718 0.0000 35001.1624 -53409.7711 306.6584 -88410.9334 -53225.3346 307.5689 -12220.4673 22.9548 454882.2711 -10.2185 -11.2783 SMD 426000 -8.28212 -13.1487 1.94735 0 0 -288.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 426000 -11371.9 -47.5438 705.587 -47.5438 -11231.2 -356.328 716.035 -377.299 -13324 GPRESSURE: 426000 836.323 -115.581 435.603 -80.8425 758.851 -123.816 526.336 -166.146 -1234.77 PRESSAVG: 426000 579.571 -146.743 297.62 -146.743 770.788 3.19777 306.2 -20.5377 -1250.08 GPRESSAVG: 426000 583.725 -160.442 285.919 -142.908 769.631 4.72857 307.621 -12.7769 -1255.94 TIMING: 426000 CPU: 9715.35, 0.0228738/step Wall: 9715.35, 0.0228738/step, 35.4163 hours remaining, 175.964844 MB of memory 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 6264.1808 12255.9095 4962.2847 256.9394 -113378.0834 1136.8872 3.4321 0.0000 35084.2343 -53414.2155 307.3862 -88498.4498 -53226.4873 307.8041 -11975.7138 120.1347 455094.6794 33.4255 32.4711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 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 SMD 426100 -7.90592 -13.3644 2.14481 0 0 -357.054 PRESSURE: 426100 -11857.3 58.1392 875.716 58.1392 -11699.9 -202.599 887.002 -230.553 -13935.3 GPRESSURE: 426100 449.788 -95.6978 370.801 -159.236 480.465 78.2688 457.504 -20.4965 -1644.47 PRESSAVG: 426100 524.767 -156.902 377.4 -156.902 817.626 10.8197 389.23 -14.5982 -1365.13 GPRESSAVG: 426100 523.438 -152.345 376.823 -153.289 822.978 16.6033 396.985 -20.1327 -1362.25 ENERGY: 426100 6362.4894 12327.7553 4942.6780 271.8514 -113653.3746 1114.9724 3.3572 0.0000 35203.1095 -53427.1614 308.4278 -88630.2709 -53240.1452 307.6221 -12497.4973 -238.0723 454915.8755 -7.5793 -5.2775 SMD 426200 -8.46258 -13.2006 1.73262 0 0 -214.209 PRESSURE: 426200 -11685 -168.077 571.443 -168.077 -11362.7 127.901 579.799 109.234 -13331.2 GPRESSURE: 426200 801.639 -264.391 284.11 -295.008 978.039 76.9436 244.849 135.14 -1131.22 PRESSAVG: 426200 633.824 -19.093 256.253 -19.093 783.311 96.8779 264.123 75.3732 -1319.91 GPRESSAVG: 426200 633.304 -15.3465 263.809 -23.4826 787.297 96.4523 259.849 65.1282 -1324.1 ENERGY: 426200 6371.3820 12208.2609 5000.3480 256.6826 -113468.8161 1141.3082 2.1766 0.0000 35063.9883 -53424.6694 307.2089 -88488.6577 -53238.8854 308.1090 -12126.3008 216.1525 455755.1975 32.4083 32.1679 SMD 426300 -8.11139 -13.055 2.20684 0 0 -379.301 PRESSURE: 426300 -11464.4 111.894 -8.02032 111.894 -11211.4 -246.293 -4.09866 -260.951 -13113.8 GPRESSURE: 426300 768.12 -83.0452 -10.2093 -15.6476 923.4 -238.709 20.6622 -146.748 -1326.07 PRESSAVG: 426300 624.913 -118.791 147.382 -118.791 676.339 21.438 154.962 3.13052 -1334.8 GPRESSAVG: 426300 620.488 -122.37 150.557 -112.961 677.324 16.983 159.853 14.4156 -1336.67 ENERGY: 426300 6298.5494 12300.7682 5016.3130 260.2545 -113413.3730 1116.6415 1.1074 0.0000 34971.9204 -53447.8186 306.4022 -88419.7390 -53268.0485 307.9963 -11929.8788 121.8153 454746.6678 -11.1821 -12.9532 SMD 426400 -7.76051 -13.0975 1.61649 0 0 -174.562 PRESSURE: 426400 -11487.5 -35.4311 349.83 -35.4311 -11390.9 -51.9503 360.616 -72.4616 -13612.6 GPRESSURE: 426400 871.902 -181.419 189.898 -143.758 1098.53 36.7963 149.207 -113.512 -1478.34 PRESSAVG: 426400 617.021 -130.56 138.933 -130.56 772.423 44.198 144.581 30.1803 -1365.9 GPRESSAVG: 426400 624.772 -127.23 139.894 -140.333 772.208 43.6255 135.656 25.4267 -1370.38 ENERGY: 426400 6355.6932 12286.8576 5037.4693 266.2812 -113549.4225 1199.7655 2.1637 0.0000 35028.8811 -53372.3110 306.9013 -88401.1920 -53193.7948 307.9509 -12163.6860 164.0318 454475.8204 7.8482 8.8659 SMD 426500 -8.25842 -13.3198 1.34583 0 0 -80.8853 PRESSURE: 426500 -11048.3 -352.063 72.1121 -352.063 -12206.5 429.8 84.2903 410.059 -13674.4 GPRESSURE: 426500 950.986 -201.414 75.0716 -416.047 403.858 261.2 179.729 78.0953 -1729.59 PRESSAVG: 426500 738.994 -170.661 147.837 -170.661 725.655 35.8303 157.09 15.5362 -1403.08 GPRESSAVG: 426500 733.142 -175.454 143.742 -167.679 726.86 41.2479 154.101 11.3091 -1400.19 ENERGY: 426500 6398.7538 12147.6313 5018.3662 237.9567 -113458.5766 1187.5003 3.1848 0.0000 35084.4619 -53380.7216 307.3882 -88465.1835 -53196.6408 307.8446 -12309.7192 -124.9144 454703.8872 20.5243 19.9374 SMD 426600 -8.3867 -13.1102 1.6829 0 0 -198.329 PRESSURE: 426600 -11616.2 -53.5892 473.186 -53.5892 -11685.8 -387.834 492.326 -400.534 -13785 GPRESSURE: 426600 505.765 -125.771 220.338 -152.801 598.897 -129.982 234.831 -430.268 -1490.4 PRESSAVG: 426600 704.982 -74.9961 189.286 -74.9961 669.905 19.7709 206 4.07622 -1434.6 GPRESSAVG: 426600 706.377 -76.4083 183.191 -75.3906 667.504 17.4394 213.299 -6.05085 -1428.66 ENERGY: 426600 6360.4000 12346.6695 4959.7078 246.5536 -113334.4193 1008.1796 4.4737 0.0000 34967.3074 -53441.1277 306.3618 -88408.4351 -53267.0701 308.0305 -12362.3652 -128.5802 455789.4818 -19.9056 -18.2601 SMD 426700 -8.22418 -13.0427 1.82359 0 0 -247.551 PRESSURE: 426700 -12282.7 359.734 274.339 359.734 -12037.8 -187.593 283.203 -200.982 -13812.9 GPRESSURE: 426700 19.6752 226.158 288.564 -32.4153 370.342 -20.874 168.345 -91.4884 -1808.2 PRESSAVG: 426700 699.918 -78.0938 250.455 -78.0938 792.487 62.223 263.018 50.8329 -1446.64 GPRESSAVG: 426700 699.112 -70.8011 259.778 -82.2304 791.123 67.8229 260.884 66.4382 -1446.94 ENERGY: 426700 6341.0344 12205.8808 5009.4256 235.5718 -113129.8836 943.4087 3.9806 0.0000 35001.8716 -53388.7101 306.6646 -88390.5817 -53203.6255 307.8339 -12711.1505 -472.7287 455300.3002 15.2535 14.4323 SMD 426800 -8.02192 -13.3443 1.88513 0 0 -269.276 PRESSURE: 426800 -11699.5 -102.587 346.435 -102.587 -11215 -142.882 347.657 -154.157 -13474.1 GPRESSURE: 426800 770.292 136.237 93.5943 49.0205 934.374 -68.8574 140.592 3.97426 -1390.94 PRESSAVG: 426800 555.033 -21.5643 119.586 -21.5643 803.254 -100.244 128.978 -111.504 -1358.54 GPRESSAVG: 426800 563.276 -16.7141 119.369 -19.3118 798.014 -105.439 121.688 -106.454 -1361.59 ENERGY: 426800 6244.2279 12276.3288 5035.7870 238.7512 -113351.6701 1115.6300 2.0702 0.0000 35091.2358 -53347.6393 307.4476 -88438.8751 -53160.7201 307.8771 -12129.5386 104.5768 456209.3637 -0.0855 -0.0986 SMD 426900 -8.27439 -13.4759 1.98383 0 0 -303.912 PRESSURE: 426900 -11377.6 83.8694 -80.4842 83.8694 -11255.2 15.7146 -79.6622 -9.2546 -12899.3 GPRESSURE: 426900 899.607 40.2803 -69.804 -88.2018 864.257 69.5167 -146.385 -71.8384 -969.661 PRESSAVG: 426900 645.004 -81.879 85.2256 -81.879 719.384 -10.423 85.8507 -28.3506 -1298.19 GPRESSAVG: 426900 640.911 -84.0336 81.559 -69.9366 725.376 -3.67328 93.0486 -30.4016 -1303.57 ENERGY: 426900 6393.9057 12239.9996 4998.3251 238.9658 -113298.7691 1086.7112 2.5237 0.0000 35042.6440 -53295.6940 307.0219 -88338.3381 -53117.0737 308.0601 -11844.0555 264.7343 455440.2296 22.0651 20.9061 SMD 427000 -7.92216 -13.3446 1.90337 0 0 -276.308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 427000 -11817.1 -308.152 10.9691 -308.152 -11017.7 -112.325 15.007 -135.415 -13409.3 GPRESSURE: 427000 742.583 -176.696 41.207 -205.943 927.042 92.0559 8.0751 -94.3345 -1184.5 PRESSAVG: 427000 630.347 -51.853 11.2634 -51.853 698.233 -15.4669 13.2144 -37.7016 -1314.16 GPRESSAVG: 427000 626.006 -59.7197 14.2015 -69.2841 702.23 -18.5455 8.05935 -40.3794 -1305.02 TIMING: 427000 CPU: 9738.3, 0.0229485/step Wall: 9738.3, 0.0229485/step, 35.5256 hours remaining, 175.964844 MB of memory 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 6321.6853 12018.6144 5000.7390 247.2469 -113531.7420 1407.8675 1.5246 0.0000 35216.6616 -53317.4028 308.5465 -88534.0643 -53126.2325 308.3202 -12081.3347 161.7094 454879.6111 4.8056 7.7387 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 -7.98386 -13.3662 1.87844 0 0 -267.993 PRESSURE: 427100 -12015.8 -318.88 16.1108 -318.88 -11442.1 33.8344 26.2607 15.0884 -13896 GPRESSURE: 427100 349.259 -74.6 -42.8209 -15.9032 699.229 131.506 73.5273 -36.2401 -1534.92 PRESSAVG: 427100 635.781 -112.8 57.0686 -112.8 703.575 112.21 65.1046 89.0929 -1385.06 GPRESSAVG: 427100 635.944 -109.396 55.4472 -111.731 707.313 115.762 79.3124 83.6042 -1388.78 ENERGY: 427100 6426.3587 12210.6563 5019.1785 255.3583 -113583.2279 1228.4615 1.9390 0.0000 35139.9745 -53301.3012 307.8746 -88441.2757 -53120.2595 308.1424 -12451.2950 -162.1431 455383.7187 -15.2347 -15.1742 SMD 427200 -7.73253 -13.2826 1.91266 0 0 -280.231 PRESSURE: 427200 -11115.3 -252.405 299.573 -252.405 -11479.6 -213.634 316.268 -236.522 -12870.6 GPRESSURE: 427200 1092.61 -295.333 225.852 -203.348 937.94 -138.256 11.4353 -72.6454 -793.815 PRESSAVG: 427200 664.055 -106.534 48.6063 -106.534 611.501 1.33156 61.6562 -17.9567 -1271.9 GPRESSAVG: 427200 662.809 -109.121 48.14 -98.386 606.482 -1.54325 55.2453 -12.8523 -1276.05 ENERGY: 427200 6426.4994 12172.1174 5053.7312 254.9806 -113469.3310 1347.6251 2.1245 0.0000 34929.1971 -53283.0556 306.0279 -88212.2527 -53101.8913 308.8422 -11821.8598 412.2433 453726.4798 1.2185 -2.2542 SMD 427300 -8.03006 -13.6032 2.15276 0 0 -363.985 PRESSURE: 427300 -11664 74.3601 341.414 74.3601 -11972.4 -331.878 354.273 -358.074 -13701.1 GPRESSURE: 427300 523.706 -268.605 198.934 -166.457 391.133 -153.517 208.312 -253.93 -1527.88 PRESSAVG: 427300 572.063 -130.552 171.211 -130.552 679.474 -56.3503 186.926 -81.9083 -1312.74 GPRESSAVG: 427300 571.35 -127.773 169.799 -122.969 683.491 -65.5055 183.443 -81.51 -1306.63 ENERGY: 427300 6287.2562 12183.4175 5044.6890 250.4499 -113304.6771 1168.0647 1.8606 0.0000 35000.2741 -53368.6652 306.6506 -88368.9393 -53177.5930 308.4273 -12445.8354 -204.3477 456035.9503 -20.4004 -17.2629 SMD 427400 -7.95422 -13.3816 2.17983 0 0 -373.739 PRESSURE: 427400 -11058.2 -11.8486 350.584 -11.8486 -11316.7 15.6349 357.849 7.38823 -12799.1 GPRESSURE: 427400 1074.76 -26.0649 172.328 -85.1971 1109.36 -77.9288 365.288 -89.5071 -760.798 PRESSAVG: 427400 509.556 -29.3405 224.048 -29.3405 641.534 -53.9031 237.262 -74.6052 -1189.41 GPRESSAVG: 427400 505.454 -30.7953 224.642 -43.3894 640.588 -52.9352 242.112 -65.7234 -1190.7 ENERGY: 427400 6205.8380 12349.8845 4981.1329 231.1758 -113535.4105 1276.3810 2.1770 0.0000 35193.8681 -53294.9531 308.3468 -88488.8213 -53109.1296 306.9400 -11724.6539 474.4389 455187.2915 -12.7745 -14.8855 SMD 427500 -8.17313 -13.3924 2.13649 0 0 -359.031 PRESSURE: 427500 -11659.7 15.8738 313.306 15.8738 -11601.1 123.968 323.044 119.357 -13410.8 GPRESSURE: 427500 473.91 13.8346 222.833 55.2531 495.387 106.857 131.012 -122.824 -1508.39 PRESSAVG: 427500 678.875 -19.086 211.276 -19.086 701.119 79.8918 222.929 71.42 -1316.16 GPRESSAVG: 427500 680.787 -12.4476 206.452 -10.9557 690.997 82.7413 222.745 62.1643 -1316.2 ENERGY: 427500 6322.2856 12244.6473 4967.9940 254.8795 -113667.6724 1377.3461 1.3898 0.0000 35122.4479 -53376.6822 307.7210 -88499.1301 -53198.8058 308.6650 -12223.8301 -179.6988 455048.2792 21.2792 18.5284 SMD 427600 -7.94668 -13.5686 1.748 0 0 -224.416 PRESSURE: 427600 -11421.8 -275.028 -9.29535 -275.028 -11825.1 72.668 10.7353 65.0005 -14163.5 GPRESSURE: 427600 634.139 -249.998 34.5216 -195.669 301.67 65.8906 55.0582 24.3554 -1912.55 PRESSAVG: 427600 673.983 23.1796 165.819 23.1796 616.452 28.7064 176.26 25.3904 -1342.89 GPRESSAVG: 427600 671.851 24.6014 167.099 22.2552 617.039 19.7584 181.442 36.2383 -1343.46 ENERGY: 427600 6449.7332 12185.1867 5054.0093 254.9153 -113502.4588 1123.2719 1.8492 0.0000 35030.0623 -53403.4309 306.9116 -88433.4932 -53221.8202 307.8449 -12470.1385 -325.5807 456215.2202 -17.4847 -18.1898 SMD 427700 -8.06877 -13.5495 1.64507 0 0 -189.006 PRESSURE: 427700 -11052.8 134.015 99.6175 134.015 -11275.2 192.459 118.628 179.467 -13253.4 GPRESSURE: 427700 1098.96 128.817 38.1989 208.535 932.126 147.498 173.555 -52.4521 -1193.11 PRESSAVG: 427700 711.658 -46.2704 140.332 -46.2704 651.537 52.9257 161.992 40.0802 -1349.21 GPRESSAVG: 427700 714.858 -47.7653 137.185 -47.0873 655.047 58.3458 158.407 24.2198 -1346.22 ENERGY: 427700 6307.8021 12190.5192 4967.9145 234.4252 -113517.5405 1250.4759 2.5989 0.0000 35154.2443 -53409.5604 307.9996 -88563.8047 -53225.8704 308.1747 -11860.4979 279.3238 454733.0722 4.6627 7.8952 SMD 427800 -8.07777 -13.4541 1.67139 0 0 -198.497 PRESSURE: 427800 -11844.9 -109.233 79.8469 -109.233 -12230.2 64.5735 92.6695 53.8436 -13903.4 GPRESSURE: 427800 235.188 -26.5705 266.14 20.0969 206.328 17.4579 105.264 -6.13376 -1670.17 PRESSAVG: 427800 559.401 -85.0801 171.132 -85.0801 716.047 46.3609 189.145 33.2001 -1337.29 GPRESSAVG: 427800 555.803 -93.196 177.898 -86.8344 721.604 49.8931 187.034 47.1166 -1340.71 ENERGY: 427800 6328.6784 12240.4868 5034.9174 253.5769 -113270.2779 873.9700 2.1906 0.0000 35033.6253 -53502.8323 306.9428 -88536.4576 -53318.9134 308.1990 -12659.4901 -409.5500 454886.0178 -20.6140 -21.1002 SMD 427900 -7.88585 -13.6895 1.7899 0 0 -240.014 PRESSURE: 427900 -11462.2 -55.2537 121.146 -55.2537 -11655.8 250.228 149.941 234.119 -13498.1 GPRESSURE: 427900 555.232 -66.0748 115.367 4.78693 477.796 277.837 60.761 139.228 -1219.41 PRESSAVG: 427900 610.484 3.70525 71.8769 3.70525 636.884 84.0316 93.7593 71.3712 -1287.5 GPRESSAVG: 427900 617.131 11.9667 76.0023 11.2477 630.471 80.5657 96.6985 63.2162 -1283.5 ENERGY: 427900 6362.5737 12137.2149 5017.7354 254.3382 -113093.5847 840.2410 2.4611 0.0000 35085.9889 -53393.0315 307.4016 -88479.0204 -53213.3338 307.6869 -12205.3524 -62.1263 455551.6470 -13.3781 -11.9672 SMD 428000 -8.11524 -13.1825 2.2957 0 0 -416.076 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 428000 -10646.5 20.4057 50.5039 20.4057 -11041.3 181.828 67.6124 166.602 -13006.3 GPRESSURE: 428000 1363.11 177.826 -83.1166 -11.7911 1091.62 39.6656 130.014 111.016 -880.759 PRESSAVG: 428000 659.557 -69.6329 74.1599 -69.6329 660.525 215.06 91.014 205.696 -1295.17 GPRESSAVG: 428000 660.91 -73.9857 71.796 -65.1335 662.797 217.751 90.9397 203.045 -1300.14 TIMING: 428000 CPU: 9761.16, 0.0228621/step Wall: 9761.16, 0.0228621/step, 35.3854 hours remaining, 175.964844 MB of memory 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 6279.6356 12197.4114 4989.8152 247.4101 -113597.5324 1208.8970 3.3196 0.0000 35300.8556 -53370.1878 309.2841 -88671.0434 -53187.4621 307.5376 -11564.7124 524.6581 455138.6657 8.3048 7.8564 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 -7.62706 -13.5497 1.68063 0 0 -202.751 PRESSURE: 428100 -12283.2 163.398 233.365 163.398 -12051.1 -270.895 267.501 -303.942 -13529.4 GPRESSURE: 428100 -77.7128 105.422 282.819 83.6176 477.613 -76.028 443.008 -27.6887 -1534.36 PRESSAVG: 428100 533.597 -23.5311 77.2126 -23.5311 571.278 99.3404 103.01 74.5808 -1165.15 GPRESSAVG: 428100 527.5 -22.5083 69.2898 -28.4235 577.229 90.0314 103.373 76.7384 -1162.01 ENERGY: 428100 6455.9370 12275.8793 5032.5375 243.5349 -113333.2405 1132.3715 3.4323 0.0000 34929.9760 -53259.5720 306.0347 -88189.5480 -53077.5919 308.3876 -12621.2422 -378.1535 455821.0504 -20.0912 -19.0930 SMD 428200 -7.66288 -13.5411 1.88324 0 0 -273.482 PRESSURE: 428200 -11464.5 -139.38 -282.854 -139.38 -11697 492.012 -248.485 465.23 -12704.7 GPRESSURE: 428200 1092.27 -103.85 -66.3823 -21.0865 844.43 505.769 -91.9436 166.628 -886.266 PRESSAVG: 428200 694.535 -77.0978 1.19172 -77.0978 582.421 174.443 29.8909 150.971 -1255.5 GPRESSAVG: 428200 697.096 -78.0495 9.18343 -68.6298 579.231 176.692 31.1485 139.985 -1260.13 ENERGY: 428200 6456.8541 12187.0754 4999.0317 237.8425 -113559.4344 1252.8781 4.0657 0.0000 35173.2657 -53248.4212 308.1663 -88421.6869 -53071.4998 308.2384 -11955.3723 350.1449 454483.4502 7.1506 5.4001 LDB: ============= START OF LOAD BALANCING ============== 9774.44 LDB: ============== END OF LOAD BALANCING =============== 9774.44 SMD 428300 -7.70334 -13.4854 1.81358 0 0 -249.631 PRESSURE: 428300 -11744.8 -216.226 -238.734 -216.226 -11655.1 120.863 -215.38 94.0538 -13127.2 GPRESSURE: 428300 649.043 -95.5407 -274.086 -109.654 656.992 279.385 -203.831 5.09393 -1277.53 PRESSAVG: 428300 583.109 -12.4988 5.80229 -12.4988 672.108 196.086 29.7099 174.494 -1177.78 GPRESSAVG: 428300 593.312 -7.30171 3.79626 -28.6175 660.89 201.32 27.9224 173.492 -1171.25 ENERGY: 428300 6417.9598 12269.1385 5016.5181 253.5406 -113631.2005 1148.0801 2.6977 0.0000 35296.9167 -53226.3490 309.2496 -88523.2658 -53046.6579 309.2683 -12175.6859 9.5001 454164.2231 25.8126 27.6503 LDB: ============= START OF LOAD BALANCING ============== 9776.75 LDB: TIME 9776.76 LOAD: AVG 1.5641 MAX 1.62638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28415 LDB: TIME 9776.76 LOAD: AVG 1.5641 MAX 1.62638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28415 LDB: ============== END OF LOAD BALANCING =============== 9776.76 SMD 428400 -7.73704 -13.341 1.69399 0 0 -208.433 PRESSURE: 428400 -11784.6 -154.997 274.031 -154.997 -11119.8 350.993 297.865 332.051 -12935.7 GPRESSURE: 428400 972.525 -126.42 289.372 -50.4747 973.77 183.309 103.842 184.562 -1031.58 PRESSAVG: 428400 502.33 -65.0985 94.3289 -65.0985 644.814 169.398 114.734 147.392 -1170.51 GPRESSAVG: 428400 492.989 -66.791 90.1092 -57.5143 653.313 172.221 117.662 159.653 -1171.15 ENERGY: 428400 6390.5001 12201.2981 4963.8469 242.8322 -113396.5857 1235.9587 4.0290 0.0000 35093.2801 -53264.8406 307.4655 -88358.1207 -53079.1493 309.7575 -11946.7035 304.9053 454303.6706 -7.7882 -8.2833 SMD 428500 -7.61959 -13.4201 2.15411 0 0 -368.625 PRESSURE: 428500 -11710.6 52.0115 363.783 52.0115 -11301.4 441.788 377.174 414.127 -12997.2 GPRESSURE: 428500 805.183 -35.4874 195.298 -27.8909 968.349 411.507 256.93 366.61 -867.031 PRESSAVG: 428500 487.938 -29.6381 26.2979 -29.6381 777.835 72.8642 48.2181 45.1286 -1269.26 GPRESSAVG: 428500 481.754 -30.6401 32.02 -34.8247 781.746 64.1909 40.3561 41.623 -1264.68 ENERGY: 428500 6266.7240 12298.5363 4915.0421 248.7114 -113597.8925 1419.6398 3.4559 0.0000 35127.7768 -53318.0062 307.7677 -88445.7830 -53131.3582 307.8670 -12003.0490 302.1672 454281.0447 -1.1625 -0.3946 SMD 428600 -7.84495 -13.2581 1.76859 0 0 -235.045 PRESSURE: 428600 -12244.1 39.3565 -8.51275 39.3565 -11749.5 182.031 8.85318 153.283 -13526.2 GPRESSURE: 428600 580.664 -15.4238 -18.4014 -95.3978 574.265 232.687 3.64977 235.384 -1273.59 PRESSAVG: 428600 410.023 -24.3557 111.119 -24.3557 621.832 147.262 124.672 121.479 -1047.1 GPRESSAVG: 428600 420.833 -32.7365 109.334 -30.085 625.84 154.614 126.514 126.482 -1052.64 ENERGY: 428600 6426.3848 12175.0243 5077.2372 246.8576 -113534.5192 1270.8107 3.2251 0.0000 35005.2562 -53329.7234 306.6943 -88334.9795 -53145.6798 307.8907 -12506.5925 -39.5522 454838.7847 -5.0823 -1.9892 SMD 428700 -7.51339 -13.3496 1.74694 0 0 -227.869 PRESSURE: 428700 -12044.1 3.35113 -40.3471 3.35113 -11333.1 -113.492 -21.5183 -132.413 -13949 GPRESSURE: 428700 276.927 78.2902 -63.7472 36.136 650.624 144.09 -67.2858 -85.1209 -1546.74 PRESSAVG: 428700 603.132 8.24256 27.1399 8.24256 624.531 56.949 45.5949 35.9788 -1133.32 GPRESSAVG: 428700 599.958 12.1901 26.8292 9.31387 616.678 67.1626 49.5013 37.0531 -1129.79 ENERGY: 428700 6366.9517 12129.6305 5031.4950 242.9972 -113471.8010 1084.8706 1.8537 0.0000 35280.6949 -53333.3074 309.1075 -88614.0023 -53150.8860 308.1820 -12442.0711 -206.3979 454905.9785 31.4492 28.9477 SMD 428800 -7.72533 -13.4214 1.88828 0 0 -277.319 PRESSURE: 428800 -12231.5 -157.659 -89.057 -157.659 -11190.4 -167.252 -79.6952 -182.604 -13584.9 GPRESSURE: 428800 75.4906 -128.686 -133.784 137.248 764.045 -79.3257 2.9287 -26.5918 -1725.02 PRESSAVG: 428800 620.894 -20.7349 17.491 -20.7349 664.515 30.0798 30.9615 8.66273 -1305.65 GPRESSAVG: 428800 618.592 -6.94168 15.1557 -11.8682 664.224 21.1721 33.8217 2.86739 -1314.27 ENERGY: 428800 6349.4381 12169.3072 4989.4832 238.0581 -113163.6656 973.1620 1.8508 0.0000 35151.3889 -53290.9773 307.9746 -88442.3662 -53105.6302 309.1624 -12335.6326 -295.1619 455486.0763 -6.7477 -10.4860 SMD 428900 -7.70083 -13.5792 1.76448 0 0 -234.659 PRESSURE: 428900 -12036.2 -142.977 -25.6956 -142.977 -11341.4 -74.6484 -12.092 -89.327 -13044.6 GPRESSURE: 428900 241.927 -114.882 -90.3409 0.135934 730.67 11.8375 38.1308 50.0622 -1176.12 PRESSAVG: 428900 480.703 -24.2283 117.412 -24.2283 647.871 43.6305 128.891 32.2022 -1088.56 GPRESSAVG: 428900 477.415 -28.5293 126.261 -28.0837 658.211 38.413 126.593 24.6975 -1092.46 ENERGY: 428900 6423.6314 12174.9757 4936.2718 245.2994 -113082.2156 957.7156 1.2687 0.0000 35041.3395 -53301.7135 307.0104 -88343.0530 -53116.5892 307.6781 -12140.7287 -67.8426 455758.5370 13.3387 14.3872 SMD 429000 -7.55089 -13.5134 1.79081 0 0 -244.153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 429000 -12128.9 9.92682 198.287 9.92682 -12176.1 171.884 220.446 157.792 -13067.6 GPRESSURE: 429000 266.026 29.7822 45.7956 123.527 -36.5052 109.094 38.7179 19.0624 -1324.93 PRESSAVG: 429000 494.884 -118.496 45.6684 -118.496 627.58 119.331 58.9404 106.516 -1111.93 GPRESSAVG: 429000 501.673 -136.921 36.8047 -123.895 624.56 129.916 55.8279 118.31 -1104.89 TIMING: 429000 CPU: 9784.08, 0.0229164/step Wall: 9784.08, 0.0229164/step, 35.4632 hours remaining, 175.964844 MB of memory 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 6409.5553 12307.0397 4958.0015 239.4425 -112948.3203 640.2860 1.6791 0.0000 35121.7990 -53270.5172 307.7154 -88392.3162 -53086.4090 307.7423 -12457.5519 -365.1356 455566.2306 3.5120 7.1137 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 -7.62719 -13.5794 1.59419 0 0 -176.196 PRESSURE: 429100 -11576.3 -161.669 375.402 -161.669 -11024 -27.9151 398.162 -51.9019 -13154.4 GPRESSURE: 429100 753.045 -99.1255 174.111 -116.842 1151.13 34.4351 231.187 204.464 -1026.42 PRESSAVG: 429100 617.147 -91.6461 66.9945 -91.6461 596.561 77.2415 84.336 64.8578 -1187.28 GPRESSAVG: 429100 621.237 -80.9852 75.2411 -94.9509 587.592 74.5214 91.6899 54.4224 -1180.33 ENERGY: 429100 6429.5982 12158.4538 5020.1279 240.5303 -113372.3634 1131.1947 2.3946 0.0000 35132.1425 -53257.9213 307.8060 -88390.0639 -53069.8748 308.3586 -11918.2291 292.5835 454096.4881 8.8080 9.4992 SMD 429200 -7.82217 -13.748 1.5833 0 0 -172.758 PRESSURE: 429200 -11850.4 -177.478 -94.4212 -177.478 -11453.2 -183.277 -81.5109 -210.426 -13329.6 GPRESSURE: 429200 553.553 -118.769 -55.145 -46.8315 845.727 -274.665 -235.487 -173.921 -1022.88 PRESSAVG: 429200 488.29 -89.2226 122.853 -89.2226 682.028 93.0579 136.671 75.3561 -1195.52 GPRESSAVG: 429200 486.815 -94.0927 118.682 -70.8914 685.592 86.3267 118.514 80.0434 -1197.58 ENERGY: 429200 6356.2409 12236.3818 5040.8765 251.7154 -113497.9430 1303.9841 2.9556 0.0000 35092.8470 -53212.9418 307.4617 -88305.7888 -53024.2379 308.2312 -12211.0709 125.4672 454059.8151 -8.4018 -8.3911 SMD 429300 -7.82425 -13.72 1.71129 0 0 -217.569 PRESSURE: 429300 -11752.3 -63.5113 -403.81 -63.5113 -12096.2 193.811 -403.53 172.896 -13799.7 GPRESSURE: 429300 611.2 128.363 -182.473 -42.8756 397.309 83.0379 -177.61 55.0864 -1494.4 PRESSAVG: 429300 623.942 -136.202 -9.23835 -136.202 505.256 -35.5846 -2.82843 -59.3571 -1187.32 GPRESSAVG: 429300 619.257 -135.891 -6.71508 -145.721 510.658 -41.5865 1.49573 -54.1841 -1187.98 ENERGY: 429300 6461.6614 12234.3878 5062.9552 263.4986 -113291.2100 969.2151 1.8626 0.0000 35069.2531 -53228.3763 307.2550 -88297.6294 -53051.7895 308.5615 -12549.4024 -161.9644 454468.6105 -19.3734 -19.3560 SMD 429400 -7.82312 -13.3485 1.88871 0 0 -279.553 PRESSURE: 429400 -11829.2 -172.582 37.1589 -172.582 -12458.4 217.387 42.2987 202.013 -13852 GPRESSURE: 429400 550.122 -143.026 -53.588 -276.041 229.509 283.382 5.89635 168.934 -1405.34 PRESSAVG: 429400 638.618 -222.255 -49.7151 -222.255 447.648 84.4566 -48.9196 67.3791 -1144.79 GPRESSAVG: 429400 644.126 -217.023 -55.8327 -218.421 444.266 92.4583 -34.9345 60.0799 -1146.58 ENERGY: 429400 6423.6696 12161.6999 5031.8999 231.0022 -113246.5755 840.9733 1.7689 0.0000 35225.1905 -53330.3712 308.6212 -88555.5617 -53147.4567 308.9390 -12713.1906 -208.5684 454071.2230 -19.5079 -19.3950 SMD 429500 -7.58884 -13.5351 1.87043 0 0 -273.548 PRESSURE: 429500 -11180.8 -275.925 25.3666 -275.925 -11999.7 85.7469 33.8087 66.2261 -13225.8 GPRESSURE: 429500 906.989 -312.797 82.1133 -293.349 723.367 84.9426 94.4501 108.247 -1015.79 PRESSAVG: 429500 660.956 -198.158 97.4965 -198.158 574.807 2.94505 101.232 -11.5159 -1199.11 GPRESSAVG: 429500 647.243 -197.898 100.296 -201.533 574.613 -4.12155 94.1811 -2.86474 -1194 ENERGY: 429500 6289.9354 12269.4436 5064.7605 256.2745 -113385.4143 945.0786 1.7445 0.0000 35191.8767 -53366.3006 308.3293 -88558.1773 -53179.4121 308.0472 -12135.4365 204.8543 452628.2799 12.2164 9.2866 SMD 429600 -7.76972 -13.7314 1.71928 0 0 -221.388 PRESSURE: 429600 -11301.5 -290.93 128.199 -290.93 -11610.1 77.6281 139.304 48.3431 -13159.4 GPRESSURE: 429600 771.095 -277.9 108.537 -126.366 533.215 -58.4113 72.0232 -5.39256 -1165.04 PRESSAVG: 429600 667.637 -160.218 37.9936 -160.218 513.97 25.8348 43.7231 8.26194 -1135.67 GPRESSAVG: 429600 660.374 -161.199 34.8194 -152.165 511.436 30.995 42.5895 -5.52345 -1142.13 ENERGY: 429600 6381.7814 12049.3889 5015.1834 257.8447 -113245.4444 1076.7027 3.0149 0.0000 35101.5830 -53359.9455 307.5382 -88461.5285 -53181.3114 308.6406 -12023.6689 46.4247 453388.1646 15.3110 9.8921 SMD 429700 -7.7914 -13.5769 1.87119 0 0 -274.506 PRESSURE: 429700 -11276.9 -160.947 -68.1168 -160.947 -11679.1 394.087 -64.4692 368.49 -12851.2 GPRESSURE: 429700 780.434 -63.5532 31.5346 -202.107 567.081 142.984 -109.876 27.3737 -797.575 PRESSAVG: 429700 542.417 -81.897 5.89621 -81.897 548.616 60.1041 13.1631 36.8228 -1236.09 GPRESSAVG: 429700 560.571 -80.662 8.67426 -87.8758 543.996 52.0503 8.62126 50.9974 -1230.67 ENERGY: 429700 6432.7704 12124.9645 4981.7637 232.2897 -113125.7416 883.5857 3.4784 0.0000 35153.5387 -53313.3507 307.9934 -88466.8894 -53129.7156 307.5022 -11935.7208 183.3135 453952.7688 -48.3537 -42.0329 SMD 429800 -7.74623 -13.4968 1.5031 0 0 -146.981 PRESSURE: 429800 -11861.4 -241.561 151.526 -241.561 -11839.1 259.385 156.133 235.479 -14307.4 GPRESSURE: 429800 532.998 -65.1393 125.831 -9.63458 170.852 46.4931 108.288 97.7779 -1931.73 PRESSAVG: 429800 689.791 -23.7707 81.3435 -23.7707 660.295 29.9153 90.0832 1.07465 -1389.44 GPRESSAVG: 429800 685.179 -24.3076 78.8007 -20.4554 659.706 32.8004 100.741 9.15579 -1386.54 ENERGY: 429800 6513.4084 12164.1617 5022.0664 236.7439 -113319.3766 929.2815 2.2947 0.0000 35276.1341 -53175.2859 309.0675 -88451.4200 -52993.1001 308.5057 -12669.2799 -409.2937 453746.1164 -13.1192 -13.8844 SMD 429900 -7.97419 -13.668 1.80766 0 0 -253.133 PRESSURE: 429900 -10823.4 -511.566 102.795 -511.566 -10858.9 -87.846 99.1202 -116.979 -13708.9 GPRESSURE: 429900 1013.96 -140.137 -106.733 -211.988 1155.51 -31.2971 70.2238 -128.063 -1312.89 PRESSAVG: 429900 709.67 -98.6941 182.662 -98.6941 662.08 122.877 184.725 92.9995 -1416.43 GPRESSAVG: 429900 702.312 -99.4568 184.061 -102.749 666.857 129.995 176.227 84.3065 -1418.72 ENERGY: 429900 6264.8702 12225.1946 5040.5140 245.5254 -113241.3316 1104.7577 2.6554 0.0000 35248.2000 -53109.6143 308.8228 -88357.8143 -52922.2306 309.4242 -11797.0683 285.5266 454293.9432 -14.8928 -16.5161 SMDTITLE: TS CURRENT_POSITION FORCE SMD 430000 -7.85578 -13.689 1.54125 0 0 -160.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 430000 -11083.9 -290.362 83.9499 -290.362 -11310.4 -132.266 91.3242 -170.756 -13178.6 GPRESSURE: 430000 1060.39 -114.453 -37.7728 -149.225 941.7 -92.4635 -94.316 -211.011 -789.996 PRESSAVG: 430000 599.037 -131.103 80.0625 -131.103 660.369 -26.3135 80.7177 -58.5057 -1315.56 GPRESSAVG: 430000 605.099 -126.966 82.2113 -134.261 671.16 -23.9379 89.6458 -63.4258 -1312.81 TIMING: 430000 CPU: 9806.91, 0.0228375/step Wall: 9806.91, 0.0228375/step, 35.3347 hours remaining, 175.964844 MB of memory 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 6453.4977 12139.4438 5005.4837 250.6625 -113423.4734 1238.9172 2.7876 0.0000 35295.7043 -53036.9766 309.2390 -88332.6808 -52850.5863 308.5458 -11857.6363 404.0327 454214.2270 -18.7189 -12.1846 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 -7.98168 -13.6343 1.82649 0 0 -260.368 PRESSURE: 430100 -12349.9 -378.625 176.203 -378.625 -12424.5 -129.006 186.442 -156.046 -14131.2 GPRESSURE: 430100 -173.201 -120.024 61.9391 -134.859 -130.838 -130.337 123.487 -207.114 -1933.21 PRESSAVG: 430100 626.081 -162.584 48.6586 -162.584 781.157 26.9721 58.059 -8.03166 -1314.7 GPRESSAVG: 430100 636.901 -171.193 54.4781 -161.982 766.301 19.6457 56.3315 -3.28231 -1311.26 ENERGY: 430100 6431.4405 12216.4498 5056.3134 245.7199 -113281.1305 982.3361 2.9151 0.0000 35376.0718 -52969.8839 309.9431 -88345.9557 -52783.2105 309.9559 -12968.5280 -745.7505 455989.6570 30.8467 30.6464 SMD 430200 -7.73677 -13.5946 1.81281 0 0 -255.963 PRESSURE: 430200 -11729.2 -174.267 376.206 -174.267 -11862.6 -116.944 396.748 -145.322 -13437.3 GPRESSURE: 430200 719.669 -186.276 250.729 -42.7142 456.587 -147.675 327.185 -53.0104 -1214.1 PRESSAVG: 430200 668.218 -199.112 152.2 -199.112 710.365 19.5439 166.601 -10.3576 -1315.65 GPRESSAVG: 430200 664.087 -183.605 143.636 -189.713 714.173 25.8038 169.339 -12.2015 -1318.12 ENERGY: 430200 6331.6452 12274.0082 5046.4689 239.3428 -113730.1057 1493.1329 3.1145 0.0000 35361.4885 -52980.9046 309.8154 -88342.3932 -52793.2236 310.1115 -12343.0415 -12.6142 456431.7743 20.9785 20.0465 SMD 430300 -8.00143 -13.6043 1.89329 0 0 -284.271 PRESSURE: 430300 -12042.7 178.672 287.696 178.672 -11830.9 -145.539 303.004 -164.234 -13174.9 GPRESSURE: 430300 345.734 -46.0271 101.634 122.545 632.044 -69.7815 57.8778 -300.884 -1086.04 PRESSAVG: 430300 688.703 -143.531 166.023 -143.531 677.195 -92.6899 183.872 -112.108 -1320.5 GPRESSAVG: 430300 685.755 -149.109 173.442 -150.432 676.952 -87.685 187.941 -121.499 -1329.74 ENERGY: 430300 6345.3340 12221.4541 5066.3855 251.6292 -113307.7264 1225.4147 1.8629 0.0000 35213.3318 -52982.3141 308.5173 -88195.6459 -52793.0664 310.0547 -12349.5016 -36.0867 456335.4316 15.1341 10.9887 SMD 430400 -7.60784 -13.322 1.62874 0 0 -192.715 PRESSURE: 430400 -11402.3 -108.187 231.602 -108.187 -11283.2 -94.6429 239.871 -118.915 -13189.6 GPRESSURE: 430400 640.435 -174.711 317.411 -116.698 735.147 -54.7343 127.418 -121.53 -1001.99 PRESSAVG: 430400 618.203 -91.5663 242.248 -91.5663 675.606 25.3577 252.083 2.82619 -1256.71 GPRESSAVG: 430400 615.461 -87.789 244.493 -99.0942 666.827 20.0338 245.907 9.36206 -1254.33 ENERGY: 430400 6321.2636 12239.0961 5035.6610 268.6672 -113176.0200 1100.3216 1.5932 0.0000 35275.1575 -52934.2598 309.0590 -88209.4173 -52756.7355 309.6015 -11958.3926 124.5314 455373.7431 12.3671 9.3188 SMD 430500 -7.66058 -13.2844 1.64055 0 0 -197.163 PRESSURE: 430500 -11597.3 -86.8638 -183.578 -86.8638 -11052.8 267.084 -172.735 240.316 -13481.2 GPRESSURE: 430500 708.006 140.043 0.56407 -149.77 798.151 86.7467 95.9467 148.049 -1047.39 PRESSAVG: 430500 614.646 -138.108 46.9831 -138.108 676.267 63.8338 59.4716 37.5644 -1268.89 GPRESSAVG: 430500 612.573 -146.773 45.1524 -136.708 683.026 61.1346 59.9188 29.8136 -1264.17 ENERGY: 430500 6337.0285 12196.6673 5054.6255 262.1654 -113250.9513 1182.9577 2.3295 0.0000 35287.9938 -52927.1837 309.1715 -88215.1775 -52738.8034 308.6427 -12043.7750 152.9215 456209.9857 7.3414 10.4755 SMD 430600 -7.70399 -13.5562 1.9221 0 0 -295.322 PRESSURE: 430600 -12404.1 -121.021 370.213 -121.021 -11652.7 379.382 387.989 343.985 -13820.1 GPRESSURE: 430600 49.1319 -109.943 65.09 -147.799 548.67 305.861 170.987 90.6631 -1756.92 PRESSAVG: 430600 553.127 -96.8388 60.293 -96.8388 740.318 81.5352 68.0054 49.5386 -1408.14 GPRESSAVG: 430600 562.507 -89.5836 51.5612 -92.0073 743.006 85.339 61.4652 56.0508 -1412.68 ENERGY: 430600 6499.5816 12176.8538 5002.2386 255.2681 -113387.8121 1190.7343 3.8389 0.0000 35335.3796 -52923.9173 309.5866 -88259.2969 -52744.9112 308.9907 -12625.6578 -386.3720 456746.2721 -38.2329 -35.7209 SMD 430700 -7.7692 -13.3485 1.69247 0 0 -215.897 PRESSURE: 430700 -11190.9 -90.8679 66.8264 -90.8679 -11340.7 -52.3429 70.8122 -90.4105 -13465 GPRESSURE: 430700 790.549 -34.4929 -63.1025 -85.3051 781.808 -39.7957 -130.253 -91.829 -1366.6 PRESSAVG: 430700 709.837 -95.9311 57.9811 -95.9311 666.953 78.6841 69.123 40.2429 -1276.83 GPRESSAVG: 430700 694.108 -96.3432 60.1067 -105.657 671.456 72.2922 83.4766 38.8844 -1269.12 ENERGY: 430700 6445.4156 12238.3235 5026.5333 240.9359 -113374.1767 1250.7462 6.3505 0.0000 35232.5945 -52933.2772 308.6861 -88165.8717 -52750.5589 309.7165 -11998.8578 68.5846 456127.6804 33.3184 32.1472 SMD 430800 -7.97565 -13.6237 1.93865 0 0 -301.765 PRESSURE: 430800 -12317 -418.087 294.088 -418.087 -11665.2 -96.6558 295.486 -133.268 -13446.3 GPRESSURE: 430800 284.529 -245.392 307.598 -295.769 593.144 -75.8679 27.0187 -102.97 -1235.18 PRESSAVG: 430800 533.078 -59.808 95.3377 -59.808 694.104 13.7934 100.008 -22.7894 -1303.98 GPRESSAVG: 430800 545.426 -67.7052 93.3552 -50.5435 697.903 21.849 97.7696 -9.43701 -1311.14 ENERGY: 430800 6394.3120 12302.0539 4983.7290 245.8929 -113387.0813 1288.1722 5.3718 0.0000 35076.5410 -53091.0084 307.3188 -88167.5494 -52903.1370 309.6851 -12476.1388 -119.1688 456809.5557 -25.5979 -22.6023 SMD 430900 -8.14548 -13.7971 1.65516 0 0 -203.627 PRESSURE: 430900 -12084.7 32.7927 -75.5859 32.7927 -11905.6 256.816 -66.9028 228.863 -13635.2 GPRESSURE: 430900 252.655 -38.0845 -119.222 99.5182 397.161 270.138 40.2456 303.498 -1217.6 PRESSAVG: 430900 534.734 -108.049 107.673 -108.049 688.399 17.0719 116.614 -20.3698 -1226.87 GPRESSAVG: 430900 529.159 -99.939 107.391 -103.323 681.606 10.3173 114.833 -29.0278 -1226.43 ENERGY: 430900 6466.1480 12105.0949 4925.3428 264.5223 -113315.9601 1066.3415 2.8922 0.0000 35385.2078 -53100.4105 310.0232 -88485.6183 -52921.2719 309.8075 -12541.8287 -189.2606 456147.7679 -1.2472 -5.2206 SMD 431000 -7.97588 -13.6948 1.96431 0 0 -311.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 431000 -11630.7 38.3334 364.917 38.3334 -11396.9 20.763 373.427 -7.00364 -12838.5 GPRESSURE: 431000 434.344 -94.2849 334.823 -119.456 615.821 -8.80242 189.091 -65.2853 -990.958 PRESSAVG: 431000 502.478 -76.3467 54.5465 -76.3467 656.225 -15.9966 65.128 -48.3472 -1167.45 GPRESSAVG: 431000 496.217 -80.0044 57.7346 -81.6679 649.352 -10.398 60.7945 -52.4192 -1169.74 TIMING: 431000 CPU: 9829.81, 0.022897/step Wall: 9829.81, 0.022897/step, 35.4203 hours remaining, 175.964844 MB of memory 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 6394.1721 12227.1987 4986.9347 231.2370 -113075.7305 1094.2945 2.1142 0.0000 35106.3259 -53033.4533 307.5798 -88139.7792 -52848.3737 308.7242 -11955.3504 19.7355 455425.3616 -2.9164 -8.0573 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 -8.53078 -13.5598 1.81908 0 0 -261.269 PRESSURE: 431100 -11535.4 -133.457 58.9169 -133.457 -11592.7 449.763 66.329 412.283 -12955.9 GPRESSURE: 431100 649.113 -169.049 100.777 -163.761 601.147 262.113 122.923 89.2757 -1216.44 PRESSAVG: 431100 339.717 -106.826 139.661 -106.826 809.517 129.058 144.745 98.301 -1226.4 GPRESSAVG: 431100 341.218 -97.1343 152.858 -107.454 812.51 133.183 142.646 100.507 -1223.7 ENERGY: 431100 6338.0120 12237.2169 5018.1437 242.5589 -113462.4147 1362.3303 3.3671 0.0000 35207.3654 -53053.4205 308.4650 -88260.7859 -52866.6110 308.6638 -12028.0142 11.2742 455573.4994 -25.7217 -23.3254 SMD 431200 -7.96324 -13.9169 1.80841 0 0 -257.908 PRESSURE: 431200 -11264.4 -14.0135 -91.8106 -14.0135 -11284 535.415 -67.1722 477.733 -12846.6 GPRESSURE: 431200 825.84 -129.088 -3.80613 144.435 881.036 476.785 -124.999 308.556 -907.677 PRESSAVG: 431200 490.912 -31.7736 -82.1371 -31.7736 645.195 89.0681 -68.4452 44.3797 -1210.55 GPRESSAVG: 431200 509.605 -44.4132 -93.1622 -27.2502 643.727 72.0814 -68.7606 45.1688 -1206.37 ENERGY: 431200 6300.9629 12217.6537 5008.5943 237.7927 -113284.2899 1225.0652 4.8975 0.0000 35378.8831 -52910.4403 309.9678 -88289.3234 -52726.4397 308.6190 -11798.3259 266.3995 455387.1147 -24.8160 -17.6785 SMD 431300 -8.13714 -13.7742 1.49323 0 0 -148.764 PRESSURE: 431300 -11471.9 -299.846 223.426 -299.846 -12107 409.312 229.336 371.544 -13022.8 GPRESSURE: 431300 685.013 -128.245 85.7605 -259.531 529.943 256.186 -59.3668 122.47 -831.786 PRESSAVG: 431300 510.419 -6.34679 76.0376 -6.34679 743.448 149.785 87.4032 104.789 -1153.54 GPRESSAVG: 431300 510.344 6.79469 84.1854 -10.7586 758.821 157.809 95.1422 99.0671 -1158.37 ENERGY: 431300 6473.4256 12265.4913 4958.4476 236.3481 -113449.5292 1256.2926 3.8838 0.0000 35331.6404 -52923.9998 309.5539 -88255.6402 -52741.8911 309.9119 -12200.5593 127.7235 454091.0293 33.4408 36.9306 SMD 431400 -7.81473 -13.548 1.78158 0 0 -249.282 PRESSURE: 431400 -11956.9 4.70539 155.946 4.70539 -12228 414.894 170.248 378.371 -13802.9 GPRESSURE: 431400 420.675 54.8235 139.282 62.91 314.189 348.777 -37.6421 283.971 -1618.59 PRESSAVG: 431400 494.948 -15.1416 -23.0907 -15.1416 674.039 294.395 -12.2568 258.217 -1205.82 GPRESSAVG: 431400 482.326 -19.0897 -24.669 -17.9247 675.269 296.585 -21.1142 259.996 -1199.3 ENERGY: 431400 6404.8521 12200.2933 5053.2310 237.3764 -113199.2748 1087.8917 3.4994 0.0000 35228.2354 -52983.8955 308.6479 -88212.1309 -52801.4742 309.1763 -12662.6106 -294.5761 455682.6823 -12.2770 -13.9028 SMD 431500 -8.07411 -13.867 1.73596 0 0 -233.783 PRESSURE: 431500 -11966.6 96.1591 -206.671 96.1591 -11500.4 518.853 -190.639 470.528 -12970.1 GPRESSURE: 431500 654.086 -105.936 69.7823 73.3542 1052.94 128.134 -144.827 78.0518 -1029.48 PRESSAVG: 431500 614.979 -45.7116 6.28042 -45.7116 657.062 189.112 24.5223 145.226 -1206.99 GPRESSAVG: 431500 624.463 -52.7334 -3.26074 -39.1987 649.492 189.637 31.9285 154.266 -1213.78 ENERGY: 431500 6362.7721 12396.8256 4962.8772 258.4886 -113236.3046 1091.5797 4.9102 0.0000 35150.6056 -53008.2457 307.9677 -88158.8514 -52825.3600 309.1704 -12145.7100 225.8484 454533.6640 21.6843 20.0598 SMD 431600 -8.07576 -13.8018 1.78065 0 0 -249.654 PRESSURE: 431600 -11617.7 214.084 130.492 214.084 -11790.7 180.88 141.015 140.159 -12641.1 GPRESSURE: 431600 1157.6 142.593 244.408 81.9149 1071.11 82.1964 171.415 41.2193 -785.461 PRESSAVG: 431600 461.975 7.37241 34.2744 7.37241 667.265 179.005 44.7118 136.876 -1103.16 GPRESSAVG: 431600 458.552 10.2483 34.6773 2.94957 668.33 168.207 37.7839 138.024 -1108 ENERGY: 431600 6367.1898 12286.0385 4995.3273 256.4676 -113234.3108 1222.9056 4.0493 0.0000 35201.2622 -52901.0705 308.4116 -88102.3327 -52722.1073 309.9981 -12016.5185 481.0818 454204.9455 8.6928 6.2941 SMD 431700 -8.30063 -13.8615 2.2595 0 0 -416.354 PRESSURE: 431700 -11241.1 -111.231 207.266 -111.231 -11479.2 215.554 226.902 190.247 -12700.3 GPRESSURE: 431700 1167.05 -141.857 186.749 -280.938 961.595 164.364 158.965 311.128 -534.823 PRESSAVG: 431700 467.975 -93.379 47.7646 -93.379 716.269 179.503 63.535 147.091 -1135.75 GPRESSAVG: 431700 458.363 -91.1708 55.5192 -104.018 712.829 189.09 62.1718 141.451 -1125.95 ENERGY: 431700 6285.7203 12406.6285 5006.5474 257.7142 -113280.8841 1337.3966 2.9430 0.0000 35063.3506 -52920.5835 307.2033 -87983.9341 -52737.7915 309.4150 -11806.8696 531.2726 454226.1443 16.1643 15.0802 SMD 431800 -8.22639 -13.9764 1.72117 0 0 -229.685 PRESSURE: 431800 -12069.5 -22.8156 125.455 -22.8156 -11718 60.7636 147.142 29.4703 -13085.8 GPRESSURE: 431800 311.271 -44.2478 98.3283 35.8266 583.774 164.768 79.5093 143.821 -1184.21 PRESSAVG: 431800 598.709 -2.44423 121.923 -2.44423 623.107 110.348 141.676 81.2637 -1163.3 GPRESSAVG: 431800 595.517 -2.59037 120.099 9.09861 626.035 108.113 147.022 81.4046 -1166.53 ENERGY: 431800 6385.3114 12145.2956 5071.4040 239.9392 -113253.1187 1030.0641 2.8259 0.0000 35503.3243 -52874.9541 311.0580 -88378.2785 -52689.2236 309.9868 -12291.1265 -96.3889 455058.8347 19.5047 18.3418 SMD 431900 -8.21268 -13.8056 1.92946 0 0 -302.395 PRESSURE: 431900 -12029.3 127.012 223.98 127.012 -11599.6 126.333 243.009 99.2809 -13602.9 GPRESSURE: 431900 426.284 -18.9693 211.4 -77.9808 820.404 141.952 87.7489 138.992 -1452.06 PRESSAVG: 431900 507.891 -116.212 30.5729 -116.212 713.315 122.27 52.1824 96.2956 -1289.38 GPRESSAVG: 431900 519.468 -116.478 29.2596 -111.031 712.508 123.079 52.9298 92.9516 -1298.17 ENERGY: 431900 6467.0927 12381.4458 5017.2359 243.2757 -113255.7814 1111.5766 3.5828 0.0000 35207.0969 -52824.4750 308.4627 -88031.5719 -52642.0639 310.3700 -12410.5973 -68.4585 454535.5210 -22.7233 -22.0653 SMD 432000 -8.23578 -13.8767 2.09512 0 0 -360.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 432000 -11545.1 113.956 225.619 113.956 -11335.9 65.058 239.491 48.9865 -13344.9 GPRESSURE: 432000 934.875 -344.147 -17.7968 33.2276 1125.64 2.0124 103.696 -15.3175 -1007.7 PRESSAVG: 432000 527.742 -48.9998 137.607 -48.9998 698.044 32.51 156.147 6.51671 -1132.84 GPRESSAVG: 432000 525.043 -45.3059 139.252 -58.8371 693.699 34.431 150.788 5.02185 -1126.34 TIMING: 432000 CPU: 9852.65, 0.0228366/step Wall: 9852.65, 0.0228366/step, 35.3206 hours remaining, 175.964844 MB of memory 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 6434.9168 12285.2300 4996.8046 245.0216 -113028.3442 917.9210 2.1109 0.0000 35344.4053 -52801.9340 309.6657 -88146.3394 -52623.7620 310.5315 -12075.2915 350.9402 453834.2979 30.9804 30.8012 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 -8.12394 -13.8441 2.03778 0 0 -340.717 PRESSURE: 432100 -11781 97.3316 66.323 97.3316 -11302.5 324.121 83.4309 293.789 -13964.4 GPRESSURE: 432100 721.805 -94.0785 15.5824 164.142 934.813 -7.33666 26.9991 236.118 -1769.48 PRESSAVG: 432100 552.808 -30.0603 -25.5387 -30.0603 715.403 43.2373 -7.08244 17.1089 -1392.14 GPRESSAVG: 432100 554.216 -30.1848 -27.9838 -27.1794 709.724 42.1305 0.703878 5.71601 -1388.33 ENERGY: 432100 6453.2876 12374.3100 4972.1334 229.8695 -113364.1358 1247.9169 3.3455 0.0000 35216.0801 -52867.1928 308.5414 -88083.2729 -52685.9190 310.6917 -12349.3231 -37.6198 454350.3070 -41.3093 -41.4649 SMD 432200 -8.21837 -13.9522 1.92825 0 0 -303.015 PRESSURE: 432200 -11566.3 -200.369 152.397 -200.369 -11576.3 -41.5472 172.508 -78.9822 -13074.6 GPRESSURE: 432200 664.938 23.6847 51.5736 -80.3362 688.8 39.5355 192.376 -90.1276 -1210.81 PRESSAVG: 432200 494.04 -22.6524 145.766 -22.6524 820.93 12.6267 161.544 -23.5749 -1201.83 GPRESSAVG: 432200 491.558 -20.849 159.573 -27.0167 829.585 15.2987 158.609 -8.60395 -1205.16 ENERGY: 432200 6382.8166 12369.3951 5043.1437 256.9067 -113308.0420 1060.3003 4.0083 0.0000 35350.0520 -52841.4193 309.7152 -88191.4712 -52658.9423 310.3857 -12072.4135 47.6420 454128.9334 37.7145 38.6614 LDB: ============= START OF LOAD BALANCING ============== 9865.85 LDB: ============== END OF LOAD BALANCING =============== 9865.85 SMD 432300 -8.03477 -13.6391 1.52861 0 0 -164.528 PRESSURE: 432300 -11850.8 55.4142 155.691 55.4142 -11528.3 252.592 180.192 227.753 -13309.8 GPRESSURE: 432300 461.462 100.073 193.565 169.281 740.146 358.343 216.789 141.312 -1248.76 PRESSAVG: 432300 648.047 35.366 148.272 35.366 659.064 159.324 173.355 127.86 -1275.84 GPRESSAVG: 432300 644.686 21.5255 132.601 37.7634 662.476 150.307 182.932 133.871 -1272.59 ENERGY: 432300 6421.5849 12313.1562 4986.9544 252.1340 -113307.3468 1114.8386 3.8893 0.0000 35383.6348 -52831.1546 310.0094 -88214.7894 -52649.2439 310.7265 -12229.6347 -15.7181 454284.3581 10.4233 11.5254 LDB: ============= START OF LOAD BALANCING ============== 9868.1 LDB: TIME 9868.1 LOAD: AVG 1.56807 MAX 1.61468 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28706 LDB: TIME 9868.1 LOAD: AVG 1.56807 MAX 1.61468 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28706 LDB: ============== END OF LOAD BALANCING =============== 9868.11 SMD 432400 -7.86059 -13.7004 1.44534 0 0 -135.949 PRESSURE: 432400 -11723.5 133.656 99.3815 133.656 -11222 110.671 121.674 79.1166 -13516.6 GPRESSURE: 432400 295.913 44.3199 75.7877 -53.601 671.78 117.31 378.874 116.362 -1245.18 PRESSAVG: 432400 505.586 -34.2578 181.589 -34.2578 702.808 118.688 207.693 92.8493 -1256.94 GPRESSAVG: 432400 516.566 -31.6338 189.283 -38.2471 698.575 124.895 190.468 81.2451 -1259.71 ENERGY: 432400 6296.6722 12310.4345 4977.3330 251.8369 -113283.5477 1110.0867 3.4539 0.0000 35384.3268 -52949.4036 310.0155 -88333.7304 -52762.7215 309.7709 -12154.0159 -92.4967 455037.6755 -16.1820 -14.8565 SMD 432500 -7.98729 -13.6827 1.87415 0 0 -285.262 PRESSURE: 432500 -11527.6 -21.8761 51.7489 -21.8761 -11205.1 252.403 73.5624 225.891 -13172.5 GPRESSURE: 432500 713.474 113.073 -93.813 38.5518 809.247 128.635 134.212 174.036 -1032.14 PRESSAVG: 432500 560.918 93.9233 130.86 93.9233 618.789 36.2173 151.944 7.46533 -1210.77 GPRESSAVG: 432500 557.263 95.6204 127.048 88.2803 622.544 41.7233 162.11 6.61 -1216.65 ENERGY: 432500 6321.0726 12292.6425 4995.5731 251.1121 -113027.7037 987.7107 4.7623 0.0000 35235.4599 -52939.3706 308.7112 -88174.8305 -52753.0510 309.3649 -11968.4055 163.5268 454677.6819 -10.3526 -12.2816 SMD 432600 -7.83131 -13.6317 1.95278 0 0 -312.926 PRESSURE: 432600 -11423.4 -39.9306 59.7645 -39.9306 -11351 116.309 85.38 94.3519 -13641.2 GPRESSURE: 432600 814.894 54.4385 158.167 -115.664 845.916 48.1707 3.90776 140.606 -1108.96 PRESSAVG: 432600 579.356 -46.1715 71.6734 -46.1715 614.417 91.8782 96.8436 63.7523 -1188.89 GPRESSAVG: 432600 579.187 -40.7302 67.1185 -47.6007 618.911 79.5813 103.814 77.0722 -1184.21 ENERGY: 432600 6389.8798 12297.7500 5017.5980 242.7409 -113334.5419 1191.1619 5.3858 0.0000 35240.2811 -52949.7445 308.7534 -88190.0256 -52767.3729 310.0807 -12138.5306 183.9498 454883.6266 1.6289 4.6301 SMD 432700 -7.78627 -13.6493 1.91843 0 0 -301.341 PRESSURE: 432700 -12128.5 -17.574 81.0427 -17.574 -12007.8 -261.5 98.1904 -290.763 -13652.9 GPRESSURE: 432700 309.541 -169.931 188.49 -105.092 441.647 -108.338 235.2 -103.668 -1299.72 PRESSAVG: 432700 539.654 -10.3709 7.14681 -10.3709 672.137 77.6598 23.626 54.4743 -1188.77 GPRESSAVG: 432700 533.716 -9.05865 12.5888 -9.19359 669.363 87.0369 9.72001 43.214 -1182.13 ENERGY: 432700 6367.0613 12286.6547 5049.2775 258.6276 -113289.7048 1102.8380 4.1838 0.0000 35226.3812 -52994.6809 308.6316 -88221.0621 -52813.9503 309.3950 -12596.3809 -182.8452 456251.8593 7.6739 6.9822 SMD 432800 -7.90715 -13.615 1.66555 0 0 -213.84 PRESSURE: 432800 -12351.5 196.989 -29.2507 196.989 -12166.7 -175.205 -20.6335 -203.487 -13967.8 GPRESSURE: 432800 152.351 -57.639 20.7564 101.971 353.122 -164.804 102.249 60.5821 -1570.28 PRESSAVG: 432800 476.87 -74.1174 45.3894 -74.1174 645.23 57.9595 60.2645 29.6254 -1108.42 GPRESSAVG: 432800 476.95 -78.2585 39.9133 -71.1757 648.719 59.0447 69.3341 28.9149 -1119.75 ENERGY: 432800 6392.0722 12285.2594 4984.5945 241.9806 -113307.8878 1174.7301 3.2194 0.0000 35328.9343 -52897.0974 309.5301 -88226.0317 -52713.8800 309.6773 -12828.6800 -354.9350 456968.6529 4.5611 1.9731 SMD 432900 -7.57511 -13.3931 1.69412 0 0 -224.111 PRESSURE: 432900 -11259.5 -136.622 593.462 -136.622 -11434.4 162.42 603.673 139.919 -13579.9 GPRESSURE: 432900 1081.08 -299.292 352.401 -277.299 713.412 45.7458 361.624 104.249 -1312.89 PRESSAVG: 432900 621.474 -44.1343 126.45 -44.1343 659.473 46.3238 136.839 18.5407 -1256.19 GPRESSAVG: 432900 617.261 -44.1204 121.028 -42.9125 647.008 36.0162 130.303 22.9195 -1255.2 ENERGY: 432900 6358.1136 12434.3371 5045.6508 245.7463 -113471.3282 1211.1692 2.3668 0.0000 35262.3214 -52911.6230 308.9465 -88173.9444 -52719.9900 309.5107 -12091.2813 160.5342 455949.0837 8.2518 3.0226 SMD 433000 -7.68811 -13.2714 1.60659 0 0 -194.052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 433000 -10823.1 -228.086 272.14 -228.086 -11068.5 20.8473 283.512 1.6548 -13229.9 GPRESSURE: 433000 1157.29 -128.021 146.447 -396.842 1001.98 24.9324 427.441 112.378 -898.898 PRESSAVG: 433000 590.583 -10.3893 143.397 -10.3893 719.181 41.1734 154.377 21.2269 -1358.89 GPRESSAVG: 433000 592.148 -8.01142 151.677 -5.79808 726.597 40.5673 149.333 23.538 -1362.42 TIMING: 433000 CPU: 9875.37, 0.0227181/step Wall: 9875.37, 0.0227181/step, 35.131 hours remaining, 175.964844 MB of memory 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 6300.7614 12208.2656 5009.1300 245.7604 -113306.5811 1296.2071 2.6209 0.0000 35215.8126 -53028.0231 308.5390 -88243.8357 -52845.7469 309.5294 -11707.1902 420.1242 454718.4571 -16.3761 -14.5580 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 -7.57895 -13.6153 1.97461 0 0 -322.247 PRESSURE: 433100 -11356.2 248.956 -339.528 248.956 -11642.6 185.627 -320.976 148.776 -12825.5 GPRESSURE: 433100 623.753 -41.4727 -192.346 118.35 584.355 263.076 -65.4983 -28.8463 -876.041 PRESSAVG: 433100 644.806 -84.27 220.615 -84.27 721.128 62.5681 233.21 36.6997 -1289.01 GPRESSAVG: 433100 650.98 -84.7015 215.338 -83.0125 720.885 65.6494 241.238 36.0621 -1285.39 ENERGY: 433100 6318.0826 12280.7055 5050.5987 256.7575 -113531.5634 1317.2896 1.8574 0.0000 35298.6638 -53007.6083 309.2649 -88306.2721 -52828.1946 309.8882 -11941.4248 110.6891 455274.9050 25.6424 28.8251 SMD 433200 -8.05793 -13.7848 1.78402 0 0 -256.384 PRESSURE: 433200 -11703.7 117.32 124.247 117.32 -11264.2 -30.4514 140.194 -60.017 -13610.5 GPRESSURE: 433200 514.395 62.2321 79.7512 252.206 765.084 -42.5948 164.168 122.797 -1418.27 PRESSAVG: 433200 678.772 -66.3855 148.705 -66.3855 758.939 138.054 159.111 109.531 -1463.59 GPRESSAVG: 433200 679.763 -58.0337 154.804 -69.3526 758.846 134.651 150.887 108.761 -1463.18 ENERGY: 433200 6415.0407 12261.8599 4984.9430 249.8354 -113547.2048 1133.1672 2.7911 0.0000 35531.5274 -52968.0401 311.3051 -88499.5675 -52782.1377 310.1057 -12192.7580 -46.2650 455420.5869 -8.6267 -8.1919 SMD 433300 -7.86577 -13.5027 1.80609 0 0 -264.398 PRESSURE: 433300 -11572.2 -639.959 -527.984 -639.959 -11028.4 70.6253 -518.307 50.1395 -13856.7 GPRESSURE: 433300 501.494 -402.279 -215.247 -371.543 729.72 132.118 -178.781 150.254 -1493.28 PRESSAVG: 433300 596.369 -119.403 73.7411 -119.403 850.668 132.708 83.996 111.755 -1442.25 GPRESSAVG: 433300 596.379 -121.718 61.6231 -119.613 839.756 132.616 94.6234 115.938 -1431.86 ENERGY: 433300 6380.2666 12338.9642 5015.2339 238.2298 -113199.6860 1126.9646 2.9381 0.0000 35083.9997 -53013.0891 307.3842 -88097.0889 -52825.0400 309.3063 -12152.4411 -87.3565 455608.1044 1.5970 1.4258 SMD 433400 -7.80672 -13.4605 1.81828 0 0 -268.981 PRESSURE: 433400 -11512.8 -149.943 -299.735 -149.943 -11765 203.014 -275.098 189.474 -13906.4 GPRESSURE: 433400 568.916 -216.633 29.4865 -107.894 777.992 266.235 -94.0496 157.434 -1621.79 PRESSAVG: 433400 621.147 -73.9837 -68.588 -73.9837 848.25 64.8867 -49.4185 45.5701 -1436.04 GPRESSAVG: 433400 616.138 -82.4676 -55.1767 -74.806 857.934 70.8174 -63.5013 38.965 -1429.19 ENERGY: 433400 6416.1141 12354.7529 5020.6968 238.5087 -113186.3284 1092.3106 3.8064 0.0000 35090.5180 -52969.6208 307.4413 -88060.1389 -52784.9208 309.1049 -12394.7402 -91.6263 455661.8296 11.1191 14.9608 SMD 433500 -7.81588 -13.4155 1.71612 0 0 -233.84 PRESSURE: 433500 -11840.3 -30.252 -95.9612 -30.252 -11717 127.024 -77.0321 111.025 -13570.2 GPRESSURE: 433500 588.748 -104.109 -210.657 -31.8562 868.904 95.8464 -51.1911 -99.6433 -1217.87 PRESSAVG: 433500 632.963 0.539458 -9.19887 0.539458 783.833 4.81781 15.4334 -13.4081 -1438.83 GPRESSAVG: 433500 640.817 1.68049 -11.2632 -12.2864 777.041 -7.42191 18.9917 -13.7465 -1449.47 ENERGY: 433500 6379.7541 12292.2750 5036.1981 246.5329 -113419.4762 1223.1140 1.8668 0.0000 35368.6624 -52871.0729 309.8782 -88239.7354 -52687.8018 309.6723 -12375.8156 79.9267 454722.5524 -7.3458 -10.5371 SMD 433600 -7.8993 -13.4613 1.75618 0 0 -248.101 PRESSURE: 433600 -12007.8 -10.1618 108.374 -10.1618 -11417.2 -23.9559 128.663 -47.5648 -13535.4 GPRESSURE: 433600 298.767 -212.375 -78.019 -76.2007 604.824 43.2005 -64.2125 -172.225 -1490.22 PRESSAVG: 433600 487.85 -15.9672 -18.6426 -15.9672 882.938 39.8064 3.82001 17.1757 -1410.71 GPRESSAVG: 433600 480.49 -20.5816 -10.524 -5.6544 893.863 41.9948 3.34105 21.8416 -1420.09 ENERGY: 433600 6341.5502 12366.2576 5022.9543 241.9249 -113158.2405 987.7688 2.8510 0.0000 35248.4940 -52946.4397 308.8254 -88194.9338 -52763.7969 309.8520 -12320.1535 -195.5432 455360.2667 -13.3058 -15.2453 SMD 433700 -7.76257 -13.4508 1.92978 0 0 -308.756 PRESSURE: 433700 -11853.8 104.98 552.115 104.98 -11424.6 -41.984 579.332 -64.3445 -13719.7 GPRESSURE: 433700 363.357 -172.718 406.876 76.7972 514.921 67.5442 316.253 -119.841 -1457.22 PRESSAVG: 433700 427.239 -0.196238 74.6652 -0.196238 782.607 26.2628 97.6373 2.84298 -1273.68 GPRESSAVG: 433700 422.632 3.52467 72.8666 1.89893 775.058 34.2096 101.176 -5.1446 -1263.13 ENERGY: 433700 6340.9035 12297.8726 5023.0878 240.3811 -113435.4834 1172.6695 3.1343 0.0000 35335.0180 -53022.4165 309.5835 -88357.4345 -52834.8742 309.5544 -12332.6678 -192.9819 455392.7623 -21.2764 -21.8137 SMD 433800 -7.82882 -13.5634 1.79768 0 0 -263.215 PRESSURE: 433800 -11417.4 -510.603 -221.132 -510.603 -11558.8 8.04734 -207.651 -15.2512 -13726.8 GPRESSURE: 433800 493.705 -263.495 -131.552 -206.736 462.513 69.0375 -125.422 39.4652 -1499.48 PRESSAVG: 433800 552.5 -36.4833 -1.65283 -36.4833 719.04 31.369 16.109 13.5476 -1235.08 GPRESSAVG: 433800 560.289 -34.9625 -3.97355 -30.0167 713.109 34.7439 22.8709 26.1796 -1229.77 ENERGY: 433800 6321.5998 12500.2458 4978.9678 243.5024 -113473.0118 1229.9675 1.7131 0.0000 35073.7879 -53123.2274 307.2947 -88197.0153 -52937.1108 308.8062 -12234.3129 -181.0879 454520.7913 12.1548 14.5423 SMD 433900 -7.83839 -13.2631 1.81005 0 0 -267.859 PRESSURE: 433900 -10990.2 -276.22 -220.334 -276.22 -11416.4 43.2244 -201.363 24.8337 -12959.1 GPRESSURE: 433900 1022.21 -230.684 -118.23 -9.34135 836.274 -34.8336 -39.3966 21.2135 -716.172 PRESSAVG: 433900 578.394 -91.625 -53.8793 -91.625 620.022 49.6138 -36.3308 25.3512 -1272.18 GPRESSAVG: 433900 577.613 -88.3122 -59.3764 -94.1025 634.125 39.3694 -32.2535 22.0614 -1281.88 ENERGY: 433900 6298.3091 12238.7827 5005.2296 255.5761 -113542.9998 1424.0426 2.1267 0.0000 35139.3271 -53179.6058 307.8689 -88318.9329 -52997.9260 309.4086 -11788.5759 380.7706 454030.6293 -24.5872 -23.3816 SMD 434000 -7.84802 -13.5636 1.74091 0 0 -244.188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 434000 -11907.9 -9.09132 -254.02 -9.09132 -11265.3 109.904 -233.135 88.5188 -13292.8 GPRESSURE: 434000 493.05 262.566 -186.368 104.144 719.629 98.2616 -139.546 -19.8854 -1012.4 PRESSAVG: 434000 628.949 -77.1906 -1.17645 -77.1906 699.262 19.6313 19.6543 1.55597 -1287.47 GPRESSAVG: 434000 632.758 -83.2369 -0.702676 -73.5452 692.356 27.8475 11.356 -2.93063 -1283.57 TIMING: 434000 CPU: 9898.14, 0.0227705/step Wall: 9898.14, 0.0227705/step, 35.2057 hours remaining, 175.964844 MB of memory 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 6362.1535 12059.4515 4991.6941 243.1909 -113493.9603 1346.5068 1.8391 0.0000 35315.3493 -53173.7751 309.4111 -88489.1243 -52993.2854 308.9829 -12155.3092 66.7582 454056.5484 13.5820 13.8468 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 -7.72482 -13.4662 1.70276 0 0 -231.283 PRESSURE: 434100 -12846.5 175.608 168.973 175.608 -11326 349.332 181.555 333.597 -13284.6 GPRESSURE: 434100 95.8709 103.546 92.9502 155.69 837.129 171.766 397.224 283.996 -1134.59 PRESSAVG: 434100 511.321 87.9751 -2.87483 87.9751 747.853 98.7168 12.5563 83.445 -1240.9 GPRESSAVG: 434100 512.709 87.9845 -5.85875 79.3591 751.336 97.9926 20.1813 81.6864 -1237.82 ENERGY: 434100 6313.8962 12309.4965 4919.7456 253.0290 -113437.3602 1251.0787 0.8684 0.0000 35193.7786 -53195.4673 308.3460 -88389.2459 -53009.1288 310.0450 -12485.6888 -67.1975 453955.5423 6.0923 8.7412 SMD 434200 -8.06752 -13.6641 1.56432 0 0 -183.535 PRESSURE: 434200 -11679.2 345.313 -48.6309 345.313 -11837.5 -61.9684 -46.9708 -79.8811 -13134.9 GPRESSURE: 434200 1090.33 282.543 127.184 280.037 780.664 -5.50156 115.39 14.4163 -902.273 PRESSAVG: 434200 418.254 -26.3681 74.9232 -26.3681 716.379 -16.1851 83.1003 -33.9985 -1259.71 GPRESSAVG: 434200 419.559 -25.7242 87.6362 -32.5951 712.083 -27.9224 71.314 -24.7737 -1266.88 ENERGY: 434200 6316.3639 12289.8590 4975.9322 242.7848 -113754.0014 1380.2505 1.1698 0.0000 35413.6587 -53133.9825 310.2725 -88547.6412 -52948.5965 309.1583 -12217.2181 322.9066 454097.6752 -41.6916 -45.0804 SMD 434300 -7.95419 -13.6026 2.08291 0 0 -364.039 PRESSURE: 434300 -11945.6 12.0802 -164.729 12.0802 -11400.2 -189.908 -159.537 -223.007 -13693.4 GPRESSURE: 434300 434.212 -125.927 91.0818 -159.695 837.185 -223.169 41.0885 -220.374 -1558.66 PRESSAVG: 434300 460.883 -96.8535 -35.8463 -96.8535 816.088 -65.564 -33.6293 -94.1889 -1227.94 GPRESSAVG: 434300 449.235 -95.5544 -49.5013 -85.9988 812.48 -55.1071 -20.8831 -94.4003 -1225.05 ENERGY: 434300 6338.2736 12338.8712 5009.9524 270.1055 -113257.4768 1026.6779 3.0795 0.0000 35217.0109 -53053.5057 308.5495 -88270.5166 -52865.3107 309.7710 -12346.4100 -95.7551 456095.1556 16.3446 12.2205 SMD 434400 -8.12416 -13.3064 1.59541 0 0 -195.031 PRESSURE: 434400 -11536.5 -285.368 -20.1554 -285.368 -11356.6 237.412 -14.29 208.295 -13667.8 GPRESSURE: 434400 619.865 -307.781 225.639 -278.299 447.931 193.228 8.04849 169.469 -1504.85 PRESSAVG: 434400 525.029 -19.1998 191.592 -19.1998 762.598 -20.7066 195.531 -50.1687 -1315.46 GPRESSAVG: 434400 526.398 -25.9067 192.913 -11.2673 760.12 -29.5132 188.893 -50.9882 -1310.1 ENERGY: 434400 6340.1041 12313.7435 4901.3114 264.4081 -113287.3158 1141.9264 2.5601 0.0000 35266.9378 -53056.3243 308.9870 -88323.2622 -52870.4906 309.5540 -12186.9250 -145.6859 455213.0154 -9.2780 -7.8612 SMD 434500 -7.71863 -13.4909 1.81891 0 0 -273.022 PRESSURE: 434500 -11485.3 -65.7467 181.377 -65.7467 -11299.5 -116.575 199.202 -149.695 -13427 GPRESSURE: 434500 779.983 -71.2258 -30.688 8.37025 620.413 -32.9961 194.453 -203.429 -1395.81 PRESSAVG: 434500 495.565 -105.319 38.9398 -105.319 794.725 -12.0838 49.1971 -42.2533 -1258.04 GPRESSAVG: 434500 497.237 -105.099 41.3612 -107.866 799.764 -4.07288 45.516 -41.2488 -1261.71 ENERGY: 434500 6253.9201 12273.4680 4971.9636 266.1985 -113443.2710 1123.2519 2.9407 0.0000 35398.8060 -53152.7222 310.1423 -88551.5282 -52968.7589 309.2984 -12070.5938 1.5273 455240.5459 10.7500 11.7625 SMD 434600 -8.24247 -13.6267 1.91865 0 0 -308.018 PRESSURE: 434600 -12109.2 19.8106 222.024 19.8106 -10955.5 -4.76522 230.868 -24.7003 -13248.7 GPRESSURE: 434600 214.616 80.1146 159.671 -41.4079 980.716 21.5734 142.171 -89.6495 -1115.42 PRESSAVG: 434600 384.08 -80.6627 52.3378 -80.6627 852.825 -63.1841 61.7963 -90.3781 -1243.21 GPRESSAVG: 434600 394.689 -75.0695 46.0189 -89.6824 840.546 -66.5288 63.9036 -94.1361 -1243.38 ENERGY: 434600 6301.5159 12236.7137 4936.2097 259.7420 -113102.5354 912.4843 1.5282 0.0000 35282.4816 -53171.8599 309.1232 -88454.3416 -52984.1783 308.7550 -12104.4249 26.6389 454512.1904 -2.1017 -2.7152 SMD 434700 -7.8535 -13.4414 1.88062 0 0 -295.153 PRESSURE: 434700 -11554.4 -61.6285 -98.281 -61.6285 -10961.7 -58.3772 -87.6398 -73.3723 -13322.8 GPRESSURE: 434700 649.843 -24.9624 74.8987 16.8628 859.862 296.553 178.119 -3.89993 -1173.14 PRESSAVG: 434700 477.923 -63.5542 -66.2039 -63.5542 734.138 2.96591 -53.8133 -18.5146 -1260.86 GPRESSAVG: 434700 476.652 -56.9834 -64.5747 -59.8171 745.756 11.7605 -59.501 -15.7231 -1257.48 ENERGY: 434700 6243.7230 12285.0844 5003.4524 253.7767 -113590.7993 1220.3657 1.4154 0.0000 35343.8267 -53239.1550 309.6606 -88582.9817 -53052.5542 309.4659 -11946.3207 112.1889 454172.5968 -16.2667 -11.6923 SMD 434800 -7.99332 -13.7694 1.83334 0 0 -279.075 PRESSURE: 434800 -11380.2 -221.682 68.1434 -221.682 -11087.6 -556.523 88.7698 -585.926 -13601.3 GPRESSURE: 434800 779.209 -93.2508 -220.633 -60.3751 977.735 -245.383 43.2927 -117.335 -1417.22 PRESSAVG: 434800 516.916 -65.4076 -11.7219 -65.4076 730.528 60.1075 3.65544 43.6484 -1136.13 GPRESSAVG: 434800 500.57 -64.1684 -1.67336 -69.7594 739.798 58.7428 10.8029 43.5329 -1136.4 ENERGY: 434800 6307.9204 12269.0304 5027.2616 264.5012 -113443.1507 925.9168 2.5278 0.0000 35262.4088 -53383.5837 308.9473 -88645.9925 -53194.3315 309.1563 -12023.0129 113.2400 454530.8044 37.1063 34.6550 SMD 434900 -7.84407 -13.2911 2.33971 0 0 -455.333 PRESSURE: 434900 -12196.9 -33.6052 -107.654 -33.6052 -12180.4 -275.347 -98.7173 -303.458 -13012.8 GPRESSURE: 434900 528.187 -87.1972 -235.295 -52.2052 217.696 -78.378 -119.351 -33.8568 -906.891 PRESSAVG: 434900 499.129 -38.1129 50.7724 -38.1129 686.884 -27.0247 63.1544 -54.3981 -1171.72 GPRESSAVG: 434900 511.979 -46.3004 53.4807 -46.2125 670.533 -26.6395 58.3599 -62.6684 -1170.37 ENERGY: 434900 6312.2949 12177.3379 5021.5929 262.8176 -113278.9482 1073.2195 4.0477 0.0000 34952.2979 -53475.3398 306.2303 -88427.6376 -53294.0577 307.5714 -12463.3834 -53.6695 453794.0805 4.7652 4.0484 SMD 435000 -8.10713 -13.65 2.12713 0 0 -381.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 435000 -11771.5 -79.588 -132.297 -79.588 -11718.3 -256.831 -117.327 -282.648 -12925.2 GPRESSURE: 435000 628.971 -90.3021 -160.043 -108.527 838.811 -75.9695 -227.77 -308.249 -707.912 PRESSAVG: 435000 519.003 -73.5461 -0.782509 -73.5461 537.337 -18.5107 15.4674 -50.2331 -1053.71 GPRESSAVG: 435000 514.333 -89.1782 -10.2126 -52.6454 547.462 -29.9609 17.8505 -36.3049 -1062 TIMING: 435000 CPU: 9920.95, 0.0228106/step Wall: 9920.95, 0.0228106/step, 35.2613 hours remaining, 175.964844 MB of memory 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 6377.3827 12189.9846 5023.8460 257.6646 -113268.3456 1069.5347 3.2968 0.0000 34839.5742 -53507.0618 305.2427 -88346.6361 -53321.8357 307.2632 -12138.3662 253.2898 453715.6579 0.8762 -0.0679 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 -7.6667 -13.2181 1.85519 0 0 -287.709 PRESSURE: 435100 -11483 -311.676 -188.237 -311.676 -11784.6 -42.9621 -166.783 -68.0463 -13476.9 GPRESSURE: 435100 975.537 -85.8814 -179.352 -190.191 756.091 90.0029 -174.412 -151.712 -1108.23 PRESSAVG: 435100 566.633 -57.4465 64.8529 -57.4465 619.194 74.7732 86.3735 50.6165 -1172.69 GPRESSAVG: 435100 563.985 -42.8055 73.5797 -71.2143 621.678 81.1979 73.4061 33.8617 -1171.73 ENERGY: 435100 6346.1709 12260.0188 4985.1905 235.4850 -113688.0889 1295.0003 3.6406 0.0000 35179.4929 -53383.0901 308.2208 -88562.5829 -53201.1543 308.0182 -12248.1833 207.7988 454188.8658 4.3779 4.6437 SMD 435200 -7.93422 -13.5124 1.56504 0 0 -187.259 PRESSURE: 435200 -12176.8 69.969 155.54 69.969 -12423.1 -5.95088 173.442 -43.1705 -13826.7 GPRESSURE: 435200 11.5327 72.4513 246.938 -76.6709 -75.7464 -37.6918 106.979 -185.502 -1529.07 PRESSAVG: 435200 643.102 -66.3452 78.3266 -66.3452 605.264 20.4744 97.7096 -9.64039 -1224.26 GPRESSAVG: 435200 647.293 -70.3416 81.6461 -58.5042 599.599 20.8366 113.274 -4.33427 -1221.38 ENERGY: 435200 6446.2585 12235.6479 5007.6004 255.2017 -113302.2521 993.8021 4.1523 0.0000 34993.2125 -53366.3767 306.5888 -88359.5892 -53193.3299 308.0695 -12808.8425 -531.0953 454857.0462 8.0371 8.5041 SMD 435300 -7.73317 -13.1229 1.73285 0 0 -245.903 PRESSURE: 435300 -10957.7 203.531 245.671 203.531 -11514.6 195.503 259.257 164.454 -12935.8 GPRESSURE: 435300 923.619 -40.6608 85.7072 -52.5735 674.896 46.1304 156.906 59.7697 -910.774 PRESSAVG: 435300 721.076 -51.0279 53.6854 -51.0279 571.771 -43.2851 67.1812 -74.9896 -1165.9 GPRESSAVG: 435300 711.653 -41.0477 55.113 -57.6886 574.214 -30.3188 66.889 -76.5103 -1170.14 ENERGY: 435300 6279.7854 12286.6559 5001.6619 237.0639 -113456.3478 1176.5977 3.2938 0.0000 35089.6465 -53381.6426 307.4337 -88471.2892 -53187.4184 307.7777 -11802.7052 229.2470 454965.0765 42.3154 38.5744 SMD 435400 -7.75627 -13.2177 2.13636 0 0 -386.429 PRESSURE: 435400 -11068.4 -113.06 171.033 -113.06 -11390.6 387.468 183.309 365.474 -12769.8 GPRESSURE: 435400 1026.46 -195.684 54.9089 -148.421 835.592 234.989 10.7769 -24.8995 -587.361 PRESSAVG: 435400 594.617 -92.7126 -58.8043 -92.7126 448.954 -29.9434 -45.9791 -54.5511 -1104.06 GPRESSAVG: 435400 599.809 -96.8769 -60.2602 -82.9942 451.649 -46.6171 -50.762 -54.5662 -1100.87 ENERGY: 435400 6316.3352 12296.0687 4971.3917 250.6504 -113462.6022 1217.4126 2.5082 0.0000 35053.5793 -53354.6561 307.1177 -88408.2354 -53175.2482 307.5604 -11742.9004 424.8965 455188.4536 -20.1639 -16.4710 SMD 435500 -8.18693 -13.3816 1.75513 0 0 -254.339 PRESSURE: 435500 -11101.2 -134.502 124.353 -134.502 -11955.6 121.587 136.214 101.314 -12828 GPRESSURE: 435500 1067.93 -93.6451 108.233 -32.4477 472.177 36.6402 168.525 -205.598 -762.266 PRESSAVG: 435500 578.702 -73.7086 23.5382 -73.7086 424.038 59.4703 35.5944 37.993 -1056.21 GPRESSAVG: 435500 581.944 -66.9719 22.7441 -88.0722 420.696 67.5534 33.1447 36.1215 -1059.59 ENERGY: 435500 6315.3466 12211.1627 5042.2925 273.7742 -113497.5214 1199.4507 2.2387 0.0000 35026.1288 -53427.1272 306.8772 -88453.2560 -53239.9456 307.1845 -11961.5804 259.2794 455167.2437 -17.8232 -18.9837 SMD 435600 -8.24086 -13.5187 2.23359 0 0 -420.9 PRESSURE: 435600 -11619.3 -89.7856 146.724 -89.7856 -12464.5 63.2044 152.105 38.7939 -13227.4 GPRESSURE: 435600 713.547 -31.7536 129.626 -36.9584 282.692 101.771 206.999 -250.955 -1089.23 PRESSAVG: 435600 747.178 -70.4277 105.058 -70.4277 537.485 8.73443 114.123 -13.2749 -1178.55 GPRESSAVG: 435600 745.909 -72.0358 86.46 -64.3553 536.808 2.53541 122.077 -10.3249 -1176.42 ENERGY: 435600 6377.1451 12118.1292 4971.7389 270.8952 -113626.7765 1331.4144 3.9091 0.0000 35055.2891 -53498.2556 307.1326 -88553.5447 -53318.8924 308.1382 -12437.0446 -30.9955 453575.0826 35.3704 35.4320 SMD 435700 -8.47658 -13.7583 1.93354 0 0 -317.01 PRESSURE: 435700 -11474.2 -187.626 37.8302 -187.626 -11821.3 471.263 45.415 451.982 -12996.7 GPRESSURE: 435700 717.344 -24.2864 0.516795 -318.956 476.405 418.526 -29.2458 265.214 -1067.5 PRESSAVG: 435700 711.222 -42.1757 46.1247 -42.1757 460.578 143.802 52.4038 119.622 -1131.41 GPRESSAVG: 435700 713.458 -42.2018 59.1593 -43.3282 459.465 141.686 44.8779 121.09 -1129.73 ENERGY: 435700 6325.8869 12246.6962 5021.1303 243.8389 -113382.0911 1074.1866 3.9715 0.0000 34968.6012 -53497.7794 306.3731 -88466.3806 -53314.8189 307.6764 -12097.4175 42.0848 454259.9124 13.4645 14.3980 SMD 435800 -8.20214 -13.2748 1.88468 0 0 -300.386 PRESSURE: 435800 -11130.3 -169.542 25.3011 -169.542 -11881.7 104.794 22.1222 92.7579 -13442.6 GPRESSURE: 435800 1230.69 -54.9461 -168.191 -214.745 462.955 10.8888 65.298 -40.0709 -1204.25 PRESSAVG: 435800 609.23 -79.5149 92.3461 -79.5149 430.907 158.488 96.1563 143.644 -1132.26 GPRESSAVG: 435800 610.139 -80.5434 72.7372 -75.0064 432.653 151.347 103.627 153.663 -1125.86 ENERGY: 435800 6307.9819 12232.3470 4971.6166 254.6145 -113714.6863 1251.8849 3.1509 0.0000 35099.0778 -53594.0127 307.5163 -88693.0905 -53414.2109 308.0076 -12151.5205 163.1331 453950.2094 -30.7082 -27.6900 SMD 435900 -8.10997 -12.9623 1.50599 0 0 -169.18 PRESSURE: 435900 -11913.5 -83.8084 309.244 -83.8084 -11855.3 401.447 312.792 387.695 -13043.4 GPRESSURE: 435900 378.43 -195.274 12.6566 -104.715 261.294 249.212 167.435 358.624 -1241.01 PRESSAVG: 435900 631.019 -106.559 42.592 -106.559 537.767 167.392 41.468 152.993 -1159.65 GPRESSAVG: 435900 629.835 -106.652 54.0128 -112.733 538.187 174.887 41.45 137.845 -1164.92 ENERGY: 435900 6291.5663 12177.9770 5020.2558 249.1914 -113394.8686 1031.0224 2.8618 0.0000 35033.0942 -53588.8996 306.9382 -88621.9938 -53404.8788 307.1635 -12270.7258 -200.4292 455077.9542 3.0461 1.0325 SMD 436000 -8.12961 -13.0948 1.62605 0 0 -211.235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 436000 -11767.6 -31.4946 89.0673 -31.4946 -12143.7 111.756 87.2559 97.595 -13218.6 GPRESSURE: 436000 478.489 -86.8724 189.442 -111.155 416.948 34.4788 -136.759 -38.0481 -1118.41 PRESSAVG: 436000 442.366 -76.6454 52.8816 -76.6454 587.804 150.215 57.148 136.118 -986.574 GPRESSAVG: 436000 442.159 -77.5876 65.0838 -70.2093 595.924 147.688 46.8718 134.71 -989.329 TIMING: 436000 CPU: 9943.86, 0.0229123/step Wall: 9943.86, 0.0229123/step, 35.4123 hours remaining, 175.964844 MB of memory 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 6301.5756 12127.8033 5079.1000 249.7213 -113405.0678 1090.9560 2.4460 0.0000 34997.4437 -53556.0221 306.6258 -88553.4658 -53369.7888 307.3533 -12376.6563 -74.3244 454841.2880 14.5319 16.2514 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 -8.24182 -13.5274 1.99632 0 0 -340.212 PRESSURE: 436100 -11839 59.6196 -287.983 59.6196 -12075.5 -127.939 -293.925 -135.753 -13202.2 GPRESSURE: 436100 476.12 24.7948 -323.06 145.528 454.062 -149.652 -94.342 -81.1351 -1095.97 PRESSAVG: 436100 552.671 -72.4108 41.496 -72.4108 607.005 35.4631 39.017 25.457 -1138.71 GPRESSAVG: 436100 553.965 -67.5032 36.8472 -77.1124 594.975 39.7149 47.5564 30.509 -1134.72 ENERGY: 436100 6393.1606 12249.0426 5022.0490 259.7304 -113676.5263 1147.6796 2.0721 0.0000 35035.4173 -53567.3747 306.9585 -88602.7920 -53385.7237 307.1534 -12372.2182 -55.2638 453896.7245 6.9873 4.7406 SMD 436200 -8.30185 -13.3044 2.17406 0 0 -402.305 PRESSURE: 436200 -11486.3 157.728 -276.42 157.728 -11808.7 -100.659 -273.457 -101.299 -12986.4 GPRESSURE: 436200 637.314 -13.9 -68.0283 9.0712 614.292 -161.503 -211.282 -204.847 -961.52 PRESSAVG: 436200 599.68 -27.5145 -80.8287 -27.5145 630.482 45.1146 -82.5013 42.5215 -1276.45 GPRESSAVG: 436200 602.112 -46.7048 -89.8109 -18.114 625.55 40.047 -75.0026 45.7061 -1281.43 ENERGY: 436200 6367.6777 12160.3987 5020.9170 241.6834 -113570.4762 1150.2291 1.6951 0.0000 35012.7758 -53615.0993 306.7602 -88627.8751 -53432.8767 306.5634 -12093.7686 96.6955 453250.0963 -15.4297 -17.9219 LDB: ============= START OF LOAD BALANCING ============== 9957.09 LDB: ============== END OF LOAD BALANCING =============== 9957.09 SMD 436300 -8.05922 -13.5995 2.05603 0 0 -361.648 PRESSURE: 436300 -11588.6 -22.2911 -401.126 -22.2911 -11782.6 258.996 -400.191 252.122 -13729.4 GPRESSURE: 436300 683.641 57.162 61.396 -63.0336 614.887 282.683 -173.559 222.845 -1434.64 PRESSAVG: 436300 693.097 -153.257 -53.0192 -153.257 566.453 15.0902 -50.1926 9.21851 -1192.68 GPRESSAVG: 436300 685.261 -144.001 -43.1494 -167.09 565.434 12.9556 -59.6266 9.07648 -1187.92 ENERGY: 436300 6303.8986 12029.1714 5033.2122 238.6931 -113604.8583 1309.2812 2.3879 0.0000 35095.3070 -53592.9069 307.4833 -88688.2139 -53407.9910 307.5135 -12366.8458 -45.3688 453381.8568 22.2892 20.9241 LDB: ============= START OF LOAD BALANCING ============== 9959.37 LDB: TIME 9959.37 LOAD: AVG 1.56763 MAX 1.6432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28734 LDB: TIME 9959.37 LOAD: AVG 1.56763 MAX 1.6432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28734 LDB: ============== END OF LOAD BALANCING =============== 9959.37 SMD 436400 -8.40042 -13.0863 1.77898 0 0 -265.749 PRESSURE: 436400 -11193.2 -66.2628 -126.518 -66.2628 -11926.6 -251.174 -119.382 -270.365 -13782.1 GPRESSURE: 436400 859.532 53.2115 102.36 -19.5339 260.75 -140.587 -221.783 -185.604 -1562.97 PRESSAVG: 436400 662.233 -90.3378 -25.7087 -90.3378 542.306 146.123 -19.638 135.381 -1235.68 GPRESSAVG: 436400 672.894 -82.3274 -18.8626 -80.4614 541.66 152.976 -21.9356 143.696 -1235.73 ENERGY: 436400 6324.4670 12002.2703 5018.1745 251.6351 -113712.7432 1449.0876 2.2340 0.0000 35134.3297 -53530.5449 307.8251 -88664.8746 -53349.8187 308.0173 -12300.6347 -147.5641 453786.1503 -10.3787 -7.0576 SMD 436500 -8.23183 -12.9415 2.20969 0 0 -415.723 PRESSURE: 436500 -11301.9 -221.75 32.5158 -221.75 -11372.3 -65.668 47.376 -86.6733 -13306.1 GPRESSURE: 436500 640.525 -210.862 158.27 -187.66 932.201 116.889 92.0156 64.2099 -1277.27 PRESSAVG: 436500 735.81 -152.265 29.576 -152.265 493.724 141.123 39.6895 122.977 -1181.49 GPRESSAVG: 436500 731.037 -158.658 21.8252 -147.82 500.767 133.436 36.428 112.888 -1178.04 ENERGY: 436500 6281.0131 12249.6489 4994.3917 252.5975 -114037.9436 1569.7977 3.1608 0.0000 35155.3110 -53532.0229 308.0090 -88687.3339 -53348.3588 308.4242 -11993.4109 98.4844 453935.7951 16.0154 17.9217 SMD 436600 -8.1861 -13.1673 1.94675 0 0 -324.729 PRESSURE: 436600 -11379.5 -120.038 285.777 -120.038 -11231 53.4983 296.925 38.4486 -13424.6 GPRESSURE: 436600 827.788 -146.495 251.542 -235.887 799.915 187.298 162.777 96.2756 -1265.86 PRESSAVG: 436600 662.784 -221.603 50.937 -221.603 529.449 -38.4566 65.5506 -57.8979 -1217.21 GPRESSAVG: 436600 668.233 -221.546 47.6377 -233.287 530.287 -24.0953 71.9474 -62.1157 -1216.54 ENERGY: 436600 6251.7573 12060.3466 5005.7335 242.9401 -113293.3508 1095.1404 2.2731 0.0000 35098.1029 -53537.0570 307.5077 -88635.1599 -53354.3118 308.3723 -12011.7047 120.6154 454486.0691 -8.3242 -6.0065 SMD 436700 -7.72667 -13.099 1.84241 0 0 -288.829 PRESSURE: 436700 -11592.2 -359.913 241.453 -359.913 -12179.4 -427.867 260.581 -445.168 -13360.9 GPRESSURE: 436700 910.866 -254.589 110.571 -140.952 403.917 -194.408 143.468 -125.222 -1205.49 PRESSAVG: 436700 659.442 -162.364 -38.7656 -162.364 606.329 -74.4952 -19.9177 -92.6186 -1226.13 GPRESSAVG: 436700 659.497 -157.334 -35.0721 -163.714 611.285 -74.7164 -21.4127 -86.6187 -1229.34 ENERGY: 436700 6398.7019 12343.0633 4961.6737 245.7909 -113833.8633 1319.2463 3.1466 0.0000 35057.7417 -53504.4988 307.1541 -88562.2405 -53322.2679 307.7426 -12377.5107 36.4316 453671.7157 13.2138 13.8123 SMD 436800 -7.7126 -13.3444 1.86046 0 0 -295.445 PRESSURE: 436800 -11399.2 -282.167 -24.2167 -282.167 -11496.4 -46.144 -0.715915 -69.5758 -13247.4 GPRESSURE: 436800 1061.36 -205.918 -102.598 -156.698 1026.62 -37.6282 -8.288 114.573 -918.124 PRESSAVG: 436800 691.708 -169.741 44.9544 -169.741 569.817 66.2617 64.0619 49.5057 -1301.2 GPRESSAVG: 436800 691.575 -171.097 43.9147 -170.171 559.603 53.4552 64.6702 49.7212 -1294.04 ENERGY: 436800 6408.7657 12117.8291 5023.2172 252.5199 -113641.0697 1272.6247 3.7019 0.0000 34962.6072 -53599.8039 306.3206 -88562.4111 -53417.7176 307.9706 -12047.6933 389.9495 453621.0498 -13.2256 -14.2862 SMD 436900 -7.5926 -13.3287 1.74115 0 0 -254.346 PRESSURE: 436900 -12166.7 -63.805 276.916 -63.805 -12154.5 107.49 299.768 83.2762 -13733.1 GPRESSURE: 436900 219.856 77.4643 42.9307 -57.4241 370.48 103.804 384.954 52.6137 -1628.33 PRESSAVG: 436900 681.47 -161.651 45.5757 -161.651 568.768 -12.4508 63.4495 -34.0253 -1236.16 GPRESSAVG: 436900 679.248 -156.24 41.5523 -166.687 565.754 -2.22918 69.079 -25.0035 -1243.34 ENERGY: 436900 6399.2254 12209.8345 5048.4002 244.3344 -113582.4278 1167.0403 3.5179 0.0000 34911.6772 -53598.3982 305.8744 -88510.0753 -53415.5990 308.1533 -12684.7866 -345.9985 454189.6022 4.6920 0.5526 SMD 437000 -7.83238 -13.5008 1.61514 0 0 -210.917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 437000 -11137.5 243.153 134.944 243.153 -11875.6 123.132 160.703 97.7485 -13019.1 GPRESSURE: 437000 1059.25 200.354 261.462 94.0759 812.745 17.38 173.892 43.6243 -929.725 PRESSAVG: 437000 672.535 -105.469 185.542 -105.469 526.281 43.6199 205.905 24.7994 -1211.63 GPRESSAVG: 437000 658.181 -108.214 188.291 -94.9106 538.487 46.7508 202.393 9.80911 -1202.14 TIMING: 437000 CPU: 9966.71, 0.0228485/step Wall: 9966.71, 0.0228485/step, 35.3073 hours remaining, 175.964844 MB of memory 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 6318.1406 12062.8561 5001.1839 249.7559 -113566.4554 1325.8239 4.2452 0.0000 34964.5686 -53639.8812 306.3378 -88604.4498 -53448.4729 307.0653 -12010.7288 314.0888 453925.6544 -4.2726 -1.8254 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 -7.50404 -13.1385 1.5655 0 0 -194.019 PRESSURE: 437100 -11394.5 65.0771 166.466 65.0771 -12216.6 214.861 191.065 187.765 -13419.7 GPRESSURE: 437100 690.165 33.2023 212.257 133.244 163.616 53.7542 170.199 72.3019 -1248.9 PRESSAVG: 437100 817.783 -62.4341 54.6 -62.4341 384.927 -11.6438 77.4408 -31.0958 -1205.59 GPRESSAVG: 437100 831.787 -67.9389 53.7419 -69.7047 385.369 -10.835 71.1639 -20.3645 -1206.79 ENERGY: 437100 6333.8528 12228.8516 4972.0773 250.5474 -113575.1488 1199.4229 4.9418 0.0000 34993.6831 -53591.7720 306.5929 -88585.4551 -53406.1452 307.9069 -12343.5860 -131.7054 454780.6637 -0.9586 3.4543 SMD 437200 -8.29085 -13.2407 1.87654 0 0 -302.42 PRESSURE: 437200 -11460.8 -445.874 80.2587 -445.874 -12161.2 290.091 91.6788 271.378 -13205.3 GPRESSURE: 437200 767.35 -164.736 17.757 -212.759 380.456 98.6999 61.3359 47.1666 -1205.8 PRESSAVG: 437200 808.573 -57.739 15.3079 -57.739 450.953 118.61 32.0299 92.9262 -1283.75 GPRESSAVG: 437200 808.884 -59.6183 13.1792 -51.0467 448.369 122.778 34.2643 82.1281 -1288.72 ENERGY: 437200 6257.3374 12094.8404 5023.7705 252.9600 -113720.9604 1252.1843 4.5343 0.0000 35311.4646 -53523.8690 309.3771 -88835.3336 -53337.1188 307.9596 -12275.7629 -19.3321 454299.5365 -8.0746 -10.4889 SMD 437300 -8.23773 -12.9126 1.92495 0 0 -319.585 PRESSURE: 437300 -11107.7 -193.796 424.024 -193.796 -12011 204.427 434.182 192.595 -13178.1 GPRESSURE: 437300 963.404 75.8556 171.366 -126.192 719.64 136.883 209.315 79.5778 -1059.27 PRESSAVG: 437300 775.901 -133.63 167.09 -133.63 566.752 64.8062 179.232 51.0532 -1206.19 GPRESSAVG: 437300 767.872 -129.591 175.022 -143.86 571.438 56.7613 178.228 65.0214 -1202.79 ENERGY: 437300 6403.2688 12252.2364 5030.6912 245.1309 -113584.2109 1220.4395 3.6166 0.0000 34991.0524 -53437.7752 306.5698 -88428.8276 -53258.6278 307.2205 -12098.9156 207.9242 454451.5391 45.4867 45.5057 SMD 437400 -8.13242 -12.9029 1.67439 0 0 -232.89 PRESSURE: 437400 -11589.7 108.736 218.437 108.736 -11972.9 618.484 226.498 606.39 -13569.5 GPRESSURE: 437400 701.176 109.906 118.034 100.125 705.84 318.206 141.114 382.322 -1250.64 PRESSAVG: 437400 775.351 -122.351 101.492 -122.351 527.393 67.9384 110.477 56.1787 -1436.37 GPRESSAVG: 437400 769.912 -120.871 98.0352 -118.513 529.582 64.2596 113.586 49.3405 -1433.55 ENERGY: 437400 6286.4395 12080.1001 5019.8992 238.6239 -113467.2498 1259.5731 3.4890 0.0000 35139.1903 -53439.9346 307.8677 -88579.1249 -53258.3177 307.4963 -12377.3800 52.1243 454244.0849 -44.5435 -44.6862 SMD 437500 -8.45927 -12.8767 1.81368 0 0 -281.624 PRESSURE: 437500 -11587.4 -187.029 -413.717 -187.029 -11992.2 289.903 -407.684 274.656 -13316.8 GPRESSURE: 437500 725.597 -2.49049 -254.942 -35.5867 692.38 201.287 -135.028 320.341 -993.32 PRESSAVG: 437500 759.098 -95.8096 113.525 -95.8096 548.381 124.407 122.743 110.043 -1259.34 GPRESSAVG: 437500 771.055 -97.8186 115.251 -86.0257 534.43 127.399 122.734 114.037 -1268.84 ENERGY: 437500 6293.4407 12221.7179 4986.2134 263.1108 -113596.9597 1220.1590 3.4999 0.0000 35195.5632 -53413.2547 308.3616 -88608.8179 -53234.1301 308.1086 -12298.8101 141.5522 454719.2632 16.0473 12.2155 SMD 437600 -7.85474 -12.9865 1.3475 0 0 -120.026 PRESSURE: 437600 -11722.9 -291.178 -242.907 -291.178 -12208.7 -141.137 -238.302 -160.442 -13558.1 GPRESSURE: 437600 348.594 -148.477 -230.408 -187.187 302.907 48.4513 -251.3 -5.52879 -1452.38 PRESSAVG: 437600 637.166 -142.004 107.451 -142.004 573.173 73.7902 110.676 55.8501 -1263.98 GPRESSAVG: 437600 629.331 -141.698 100.933 -150.201 577.029 77.0236 119.964 64.3684 -1269.14 ENERGY: 437600 6299.8497 12071.0651 5083.4898 240.0918 -113290.1705 1060.2717 4.8652 0.0000 35254.8665 -53275.6707 308.8812 -88530.5372 -53093.6146 308.8122 -12496.5664 -266.9589 455690.7967 -17.8796 -20.9251 SMD 437700 -7.8857 -13.0319 1.48258 0 0 -167.299 PRESSURE: 437700 -11176.9 -355.538 -342.589 -355.538 -11687.9 -269.36 -334.295 -291.811 -13371.2 GPRESSURE: 437700 591.375 -189.889 -272.327 5.53531 690.679 93.851 -282.184 -228.798 -1309.88 PRESSAVG: 437700 601.126 -266.815 -8.23298 -266.815 636.915 -26.2212 -4.28745 -45.5612 -1240.93 GPRESSAVG: 437700 597.397 -258.202 -5.07769 -259.756 637.272 -16.1414 -15.0102 -56.7052 -1235.07 ENERGY: 437700 6328.8533 12151.2460 5021.3192 245.7510 -113425.7049 1267.8423 3.0450 0.0000 35084.9941 -53322.6540 307.3929 -88407.6481 -53133.9517 308.2956 -12078.6987 -9.2738 455735.8214 -0.9618 -0.1323 SMD 437800 -7.75242 -13.2517 1.91887 0 0 -319.212 PRESSURE: 437800 -11398 -286.832 -279.894 -286.832 -11460.5 361.558 -269.891 334.623 -13076.2 GPRESSURE: 437800 737.118 -332.202 -269.291 -114.006 605.705 324.434 -218.227 111.493 -1116.35 PRESSAVG: 437800 589.556 -202.174 -86.5519 -202.174 575.941 119.616 -75.0225 94.5268 -1168.43 GPRESSAVG: 437800 591.844 -220.019 -79.3099 -202.941 582.291 105.034 -73.2944 89.8839 -1170.84 ENERGY: 437800 6314.9143 12244.8135 5027.6807 254.6643 -113533.4764 1300.0255 2.9846 0.0000 35147.6600 -53240.7336 307.9419 -88388.3936 -53055.5638 308.8705 -11978.2242 75.4904 455517.4215 -0.9767 1.0971 SMD 437900 -8.09617 -13.2447 1.59436 0 0 -206.824 PRESSURE: 437900 -11089.3 -382.48 117.138 -382.48 -11504.2 433.989 132.577 405.203 -13607 GPRESSURE: 437900 938.305 -88.4888 65.513 -290.634 527.32 545.263 105.932 236.993 -1374.97 PRESSAVG: 437900 725.969 -162.952 -43.3457 -162.952 541.714 73.0389 -31.3057 45.0467 -1342.07 GPRESSAVG: 437900 734.842 -155.775 -60.2405 -163.419 533.345 76.045 -29.2604 50.3051 -1335.59 ENERGY: 437900 6358.9123 12138.0821 5055.3110 229.5532 -113097.1124 991.7404 3.2174 0.0000 35116.9266 -53203.3693 307.6727 -88320.2958 -53021.6794 308.7030 -12066.8460 30.2193 456361.7606 -24.7967 -22.4674 SMD 438000 -7.72806 -13.2677 1.68026 0 0 -237.014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 438000 -10984.1 -47.7721 111.715 -47.7721 -11870.2 143.209 124.716 120.237 -13506.4 GPRESSURE: 438000 798.021 -53.7941 167.17 92.3458 430.683 12.4544 60.9733 -47.8574 -1316.18 PRESSAVG: 438000 837.368 -126.656 124.385 -126.656 539.241 88.2688 141.827 62.2335 -1383.56 GPRESSAVG: 438000 836.315 -135.612 131.388 -131.779 541.754 90.9113 138.293 60.1321 -1386.25 TIMING: 438000 CPU: 9989.55, 0.0228405/step Wall: 9989.55, 0.0228405/step, 35.2885 hours remaining, 175.964844 MB of memory 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 6314.8795 12278.0287 5044.3116 251.0434 -113596.9330 1294.6316 3.3215 0.0000 35188.9101 -53221.8067 308.3033 -88410.7167 -53037.8947 308.1744 -12120.2077 -29.1569 455714.9408 -2.3168 -2.7282 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 -8.12515 -13.0204 1.75141 0 0 -262.079 PRESSURE: 438100 -11634.8 -315.782 -255.054 -315.782 -11513.1 189.923 -235.614 176.504 -13649.4 GPRESSURE: 438100 206.429 -203.603 -5.01173 -369.673 670.398 108.651 -101.313 6.25118 -1448.96 PRESSAVG: 438100 705.474 -129.43 -33.661 -129.43 580.646 86.9758 -20.0705 71.0796 -1316.33 GPRESSAVG: 438100 696.887 -122.885 -31.2584 -133.07 584.101 93.5981 -24.289 61.7631 -1315.65 ENERGY: 438100 6303.2877 12238.6266 5006.0211 246.8573 -113328.1457 1134.9847 2.5555 0.0000 35072.4479 -53323.3649 307.2830 -88395.8128 -53137.8141 309.2105 -12265.7731 -190.7119 455583.2633 -10.0697 -11.5545 SMD 438200 -7.80861 -13.3553 1.7421 0 0 -259.192 PRESSURE: 438200 -11268.9 -497.05 -313.401 -497.05 -11424.6 -146.179 -304.808 -165.166 -13983.9 GPRESSURE: 438200 917.783 -296.942 -113.201 -185.542 595.906 -255.157 -117.892 -266.027 -1363.56 PRESSAVG: 438200 531.7 -305.404 -50.1883 -305.404 670.226 80.9369 -35.0376 63.7651 -1149.91 GPRESSAVG: 438200 537.753 -286.793 -47.0846 -310.849 668.177 61.2969 -33.1813 75.966 -1144.19 ENERGY: 438200 6331.8945 12224.8248 5042.8965 257.0302 -113558.6695 1305.5510 1.8298 0.0000 35063.1694 -53331.4734 307.2017 -88394.6427 -53152.7216 308.6623 -12225.8108 50.0416 454729.5872 17.3397 20.5813 SMD 438300 -8.14913 -13.3404 1.78935 0 0 -275.952 PRESSURE: 438300 -12350.5 -586.433 171.712 -586.433 -11629.2 306.86 184.156 289.841 -13744.6 GPRESSURE: 438300 167.786 -352.292 73.5589 -281.526 378.41 318.522 76.6295 199.175 -1271.91 PRESSAVG: 438300 564.456 -244.346 35.4739 -244.346 682.511 196.636 50.0955 177.889 -1266.7 GPRESSAVG: 438300 562.392 -255.63 33.7025 -237.801 683.06 198.686 56.1186 177.802 -1266.6 ENERGY: 438300 6358.3048 12116.5774 5047.3046 268.3897 -113122.7572 976.1920 3.8092 0.0000 35133.0183 -53219.1612 307.8137 -88352.1796 -53042.1672 308.0873 -12574.7336 -241.9046 454858.5992 -6.5785 -7.0500 SMD 438400 -8.35725 -13.2141 1.86026 0 0 -300.934 PRESSURE: 438400 -10800.6 63.0107 -200.658 63.0107 -11152.5 204.176 -190.167 202.129 -13267.5 GPRESSURE: 438400 1088.99 28.0455 -209.046 -0.683357 1112.17 221.083 -59.3796 13.3285 -960.084 PRESSAVG: 438400 710.352 -133.371 2.56386 -133.371 625.511 128.814 12.6418 119.275 -1298.59 GPRESSAVG: 438400 708.581 -138.913 4.28506 -139.434 621.512 138.056 11.1578 113.924 -1302.27 ENERGY: 438400 6252.9930 12301.0519 5038.0672 259.7052 -113310.3888 1111.3220 4.1207 0.0000 35160.3951 -53182.7337 308.0535 -88343.1289 -52995.4576 308.9359 -11740.1795 413.6919 454422.6404 12.4226 9.2740 SMD 438500 -7.87679 -13.0486 1.86168 0 0 -301.774 PRESSURE: 438500 -11620.4 -57.603 358.502 -57.603 -11728.8 26.8234 368.242 19.5517 -14307.1 GPRESSURE: 438500 296.635 -285.646 173.162 -167.439 497.214 20.3449 153.035 111.3 -1659.3 PRESSAVG: 438500 703.594 -68.2587 42.6138 -68.2587 688.072 136.999 55.8101 131.303 -1464.57 GPRESSAVG: 438500 704.2 -85.2528 50.9762 -61.7122 694.545 144.166 48.8799 129.486 -1463.11 ENERGY: 438500 6328.5747 12163.0179 4947.8643 240.6642 -113379.3287 1042.6447 4.6531 0.0000 35403.6172 -53248.2925 310.1845 -88651.9097 -53060.8256 309.3242 -12552.0771 -288.4836 454295.2182 -24.3015 -21.4563 SMD 438600 -7.66256 -13.2884 2.45843 0 0 -509.431 PRESSURE: 438600 -12088.7 -238.918 291.058 -238.918 -11571 110.077 306.246 105.49 -13810 GPRESSURE: 438600 430.99 -219.094 203.896 -357.459 491.216 -5.59993 80.6702 176.262 -1285.4 PRESSAVG: 438600 592.347 -149.468 128.267 -149.468 854.478 224.23 141.238 218.196 -1386.85 GPRESSAVG: 438600 601.676 -136.674 122.485 -140.765 842.578 211.274 147.763 218.598 -1381.97 ENERGY: 438600 6430.2575 12156.9226 5031.0974 260.4945 -113071.4911 857.3706 2.3388 0.0000 35148.7225 -53184.2872 307.9512 -88333.0097 -53001.3316 308.5735 -12489.8863 -121.0651 454474.7946 19.9920 20.7599 SMD 438700 -7.53987 -13.2748 1.98035 0 0 -343.695 PRESSURE: 438700 -11553.2 23.9893 -170.728 23.9893 -11707.1 273.094 -153.361 258.421 -14060.9 GPRESSURE: 438700 718.832 64.1845 102.636 135.647 545.395 269.21 -76.5217 266.326 -1486.78 PRESSAVG: 438700 668.997 -176.898 23.2049 -176.898 911.927 120.077 37.9076 108.884 -1504.25 GPRESSAVG: 438700 668.495 -162.684 23.5954 -186.328 907.841 108.128 40.545 121.912 -1509.91 ENERGY: 438700 6321.9706 12300.0256 5043.6732 251.2738 -113411.6157 1102.4104 1.7214 0.0000 35214.8193 -53175.7212 308.5303 -88390.5405 -52986.4295 308.7150 -12440.4024 -74.1835 454182.5100 25.5582 22.1422 SMD 438800 -7.81022 -13.2747 1.72027 0 0 -253.693 PRESSURE: 438800 -11868.1 -683.559 -150.544 -683.559 -10788.4 -135.292 -139.467 -152.7 -13898.8 GPRESSURE: 438800 194.799 -374.611 322.056 -557.624 1193.69 -59.638 272.565 -47.9302 -1390.07 PRESSAVG: 438800 613.574 -245.384 21.4492 -245.384 879.841 63.9883 37.292 47.9343 -1506.33 GPRESSAVG: 438800 609.952 -248.376 22.2428 -245.179 885.849 75.0596 44.8371 38.7196 -1509.06 ENERGY: 438800 6338.4079 12245.7865 5026.5682 261.8744 -113181.1037 882.3150 2.3290 0.0000 35344.6226 -53079.2003 309.6676 -88423.8228 -52890.4779 309.3933 -12185.0764 -0.5277 454299.1322 -4.3064 -4.4197 SMD 438900 -7.72825 -13.1049 1.69513 0 0 -245.307 PRESSURE: 438900 -11944.6 -313.602 -438.545 -313.602 -11373.9 143.453 -429.698 123.529 -13897.1 GPRESSURE: 438900 265.096 -169.177 -164.812 -183.251 358.926 54.9677 -240.03 0.520435 -1426.03 PRESSAVG: 438900 384.878 -220.287 -14.5541 -220.287 894.651 42.0131 -4.19013 24.5155 -1249.42 GPRESSAVG: 438900 376.954 -220.271 -20.8743 -224.221 898.292 47.3806 -18.8852 25.3431 -1247.92 ENERGY: 438900 6415.9322 12306.4961 5035.0172 247.9217 -113551.1867 1106.8075 2.6255 0.0000 35227.1638 -53209.2228 308.6385 -88436.3865 -53024.3815 309.3408 -12405.1926 -267.3376 454835.6449 10.0377 9.1091 SMD 439000 -7.60823 -13.1601 1.73321 0 0 -258.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 439000 -11515.8 -165.842 -113.172 -165.842 -10632.3 87.3941 -103.454 64.6577 -13456.7 GPRESSURE: 439000 654.952 -251.02 -107.888 -117.47 906.167 -47.4012 61.0964 190.441 -971.177 PRESSAVG: 439000 574.094 -160.169 -3.49338 -160.169 750.172 117.657 8.76814 94.7922 -1285.65 GPRESSAVG: 439000 574.467 -161.862 -7.37908 -154.787 743.773 109.42 17.5676 93.1327 -1280.37 TIMING: 439000 CPU: 10012.4, 0.0228226/step Wall: 10012.4, 0.0228226/step, 35.2546 hours remaining, 175.964844 MB of memory 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 6328.0257 12208.5675 4978.9832 242.2774 -113412.4114 1102.8740 3.8969 0.0000 35218.1587 -53329.6281 308.5596 -88547.7867 -53144.9497 309.3720 -11868.2781 196.6472 456168.1145 12.8737 12.6235 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 -7.53247 -13.3424 2.01763 0 0 -358.036 PRESSURE: 439100 -11103.7 -467.316 53.5811 -467.316 -11037.3 -15.0485 65.8307 -34.9648 -13288.9 GPRESSURE: 439100 938.933 -438.388 -168.495 -204.388 1021.21 -163.989 -49.9841 -200.489 -927.652 PRESSAVG: 439100 492.059 -159.421 29.2645 -159.421 707.024 64.8283 36.2718 47.853 -1232.45 GPRESSAVG: 439100 493.142 -159.778 34.2574 -154.549 720.473 65.0094 30.3975 56.9611 -1236.69 ENERGY: 439100 6368.0639 12229.0052 5067.8897 251.9037 -113616.7576 1368.0853 1.6606 0.0000 35022.6169 -53307.5325 306.8464 -88330.1493 -53122.8541 308.5015 -11809.9687 344.1626 455922.4950 -11.1228 -7.6898 SMD 439200 -7.91247 -12.7865 1.81493 0 0 -287.966 PRESSURE: 439200 -12251.9 -235.516 77.6453 -235.516 -12078.1 252.193 83.5514 251.942 -14003 GPRESSURE: 439200 -197.621 -293.788 147.859 -88.7377 -23.0958 25.5355 -204.165 170.423 -1834.87 PRESSAVG: 439200 551.287 -139.545 69.8227 -139.545 750.974 15.5869 73.8923 10.7255 -1267.15 GPRESSAVG: 439200 550.705 -151.974 68.752 -142.114 744.274 18.8844 74.4078 -2.14214 -1261.7 ENERGY: 439200 6418.1322 12117.0529 5032.4621 241.1170 -113093.5018 798.4390 1.8660 0.0000 35139.9554 -53344.4772 307.8744 -88484.4326 -53152.8326 308.6625 -12777.6747 -685.1957 456296.5140 11.7031 11.0917 SMD 439300 -7.82183 -12.9289 1.80966 0 0 -286.484 PRESSURE: 439300 -12071.4 -443.701 -55.1577 -443.701 -11797.9 -8.26093 -47.4626 -11.7537 -13699.3 GPRESSURE: 439300 242.754 -173.613 -343.345 -184.559 217.672 55.209 -69.1079 49.8994 -1373.86 PRESSAVG: 439300 446.456 -158.61 50.6562 -158.61 740.262 82.108 57.4532 82.6921 -1209.56 GPRESSAVG: 439300 452.79 -153.062 46.8384 -155.317 734.974 80.034 52.7066 99.153 -1212.37 ENERGY: 439300 6325.6259 12118.5393 5038.3135 250.5642 -113425.0090 897.6016 2.8806 0.0000 35321.8606 -53469.6233 309.4682 -88791.4838 -53279.1840 308.3376 -12522.8573 -304.4771 455530.2277 -7.6141 -8.2035 SMD 439400 -7.4695 -13.1599 2.04918 0 0 -370.037 PRESSURE: 439400 -11630 -171.064 3.93926 -171.064 -11712.3 -111.049 18.2635 -118.299 -13248.5 GPRESSURE: 439400 660.178 -195.763 -166.982 -81.2692 773.468 46.7193 -63.8334 -102.803 -963.305 PRESSAVG: 439400 533.653 -166.228 35.8115 -166.228 627.437 -67.1864 50.1954 -75.5328 -1179.27 GPRESSAVG: 439400 533.552 -167.675 41.7045 -175.126 631.677 -54.5959 52.2683 -92.5186 -1176.5 ENERGY: 439400 6296.7355 12241.4431 4990.0967 258.5455 -113693.7271 1257.9727 2.4774 0.0000 35147.3449 -53499.1112 307.9392 -88646.4561 -53308.9290 308.1024 -12196.9503 156.7807 454574.2399 -6.0614 -3.7561 SMD 439500 -8.00146 -13.2938 1.58105 0 0 -207.761 PRESSURE: 439500 -11426.8 -0.51809 -48.704 -0.51809 -12024.1 -476.751 -34.1094 -485.094 -13901.8 GPRESSURE: 439500 402.197 -46.1259 -267.753 -5.05567 122.322 -392.13 -117.091 -240.927 -1646.1 PRESSAVG: 439500 610.536 -126.67 66.0607 -126.67 695.613 -109.462 78.1285 -114.328 -1211.87 GPRESSAVG: 439500 607.668 -130.751 73.5627 -116.488 697.377 -119.579 73.7411 -109.831 -1213.06 ENERGY: 439500 6403.8925 12186.3597 5030.2654 220.3887 -113535.6651 1096.9201 3.2776 0.0000 35170.2753 -53424.2857 308.1401 -88594.5610 -53233.6048 308.3432 -12450.9216 -373.8618 455064.6834 31.4250 30.6630 SMD 439600 -7.44006 -13.1357 1.65874 0 0 -235.097 PRESSURE: 439600 -11427.4 40.7917 272.716 40.7917 -10638.2 -56.5676 284.779 -60.0687 -13160.9 GPRESSURE: 439600 672.694 46.0395 67.4779 19.5663 1243.19 -108.571 216.351 -37.3198 -845.007 PRESSAVG: 439600 543.463 -37.0965 49.7302 -37.0965 666.494 5.99858 61.5137 0.289917 -1175.33 GPRESSAVG: 439600 545.235 -34.7803 31.8647 -39.7728 667.868 5.00941 71.0023 -0.000723573 -1173.58 ENERGY: 439600 6298.5993 12156.7393 5038.0531 239.3365 -113585.4019 1358.5044 1.1941 0.0000 35024.9618 -53468.0135 306.8669 -88492.9753 -53281.0120 307.8026 -11742.1775 356.9602 456716.1743 11.5409 13.1738 SMD 439700 -7.92475 -13.3273 1.69193 0 0 -246.974 PRESSURE: 439700 -11795.7 -82.7683 343.902 -82.7683 -11570.8 -225.407 361.074 -245.492 -13065.4 GPRESSURE: 439700 749.039 -96.0122 112.405 -132.598 722.371 -92.3951 223.079 -52.9548 -923.254 PRESSAVG: 439700 430.101 -74.0386 105.855 -74.0386 626.454 19.7748 118.877 9.90688 -1076.39 GPRESSAVG: 439700 443.926 -72.9662 109 -70.5489 624.659 25.6787 120.159 6.99976 -1081.45 ENERGY: 439700 6359.1161 12250.8400 5001.7336 253.8457 -113670.2005 1315.1961 2.4625 0.0000 35003.0408 -53483.9658 306.6749 -88487.0066 -53299.4681 307.5324 -12143.9656 182.7186 456408.0243 -6.6105 -4.2897 SMD 439800 -7.99926 -13.0191 1.71412 0 0 -255.029 PRESSURE: 439800 -12221 -166.287 702.879 -166.287 -11110.4 -13.5833 723.366 -24.6282 -13150.9 GPRESSURE: 439800 597.319 52.3204 527.731 -200.859 967.047 -72.6939 467.867 5.59927 -1012.62 PRESSAVG: 439800 532.565 -59.8331 142.486 -59.8331 796.096 -5.70099 161.341 -20.5748 -1314.22 GPRESSAVG: 439800 526.624 -53.662 154.691 -62.156 795.148 -10.0907 154.028 -18.5439 -1310.1 ENERGY: 439800 6234.1528 12279.4958 5053.2741 251.5820 -113664.3892 1301.1667 3.1870 0.0000 35029.3483 -53512.1825 306.9054 -88541.5307 -53330.0038 307.7859 -12160.7526 183.9164 456330.3857 4.8127 3.8911 SMD 439900 -7.72554 -13.5493 1.82612 0 0 -294.284 PRESSURE: 439900 -12206.2 -131.66 107.53 -131.66 -11578.3 116.053 133.207 103.695 -13541.8 GPRESSURE: 439900 487.554 -95.9106 80.4572 -131.035 683.573 112.903 204.722 236.067 -1148.33 PRESSAVG: 439900 557.092 -54.599 22.4348 -54.599 739.757 106.031 43.4103 96.1006 -1265.36 GPRESSAVG: 439900 550.543 -55.4822 19.5294 -54.4667 740.241 110.151 42.8553 97.1317 -1269.89 ENERGY: 439900 6334.8467 12284.5106 5048.9741 246.8638 -113667.1494 1185.7988 1.2875 0.0000 35163.0460 -53401.8221 308.0767 -88564.8680 -53222.1808 307.8480 -12442.0708 7.5981 456255.8361 10.4958 6.9647 SMDTITLE: TS CURRENT_POSITION FORCE SMD 440000 -7.63201 -13.4213 1.96916 0 0 -344.322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 440000 -12047.2 15.9111 -63.087 15.9111 -11780.8 -226.317 -44.5367 -244.363 -13218.5 GPRESSURE: 440000 641.698 -15.6951 -24.4913 111.198 408.968 -227.766 195.241 -94.3993 -1016.96 PRESSAVG: 440000 541.313 -67.7177 106.775 -67.7177 784.201 -9.64835 123.614 -21.4982 -1348.72 GPRESSAVG: 440000 542.611 -73.3523 107.029 -65.448 777.176 -28.2787 139.475 -13.4625 -1350.23 TIMING: 440000 CPU: 10035.1, 0.0227641/step Wall: 10035.1, 0.0227641/step, 35.1578 hours remaining, 175.964844 MB of memory 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 6274.5774 12279.6649 5035.3734 272.3397 -113709.2811 1205.9601 0.8661 0.0000 35153.4302 -53487.0695 307.9925 -88640.4998 -53299.9299 308.4015 -12348.8381 11.2364 455702.1398 -7.7343 -10.1469 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 -7.47202 -13.2141 1.78582 0 0 -280.981 PRESSURE: 440100 -12400.7 -26.0558 263.996 -26.0558 -11101.5 245.301 279.732 231.508 -13924.1 GPRESSURE: 440100 280.526 29.6467 176.752 137.276 833.412 158.906 246.927 224.543 -1637.59 PRESSAVG: 440100 497.835 -33.6155 93.7399 -33.6155 791.135 75.4367 108.274 60.1526 -1285.64 GPRESSAVG: 440100 494.134 -26.5259 89.8987 -35.0231 790.908 95.7147 94.3305 53.2107 -1284.72 ENERGY: 440100 6293.6379 12238.6944 5003.5806 251.7357 -113649.0971 1277.3729 0.9840 0.0000 35104.7020 -53478.3897 307.5656 -88583.0917 -53290.8691 307.5687 -12475.4402 -174.5506 455530.2329 1.1109 0.1066 SMD 440200 -7.53148 -13.1944 1.89039 0 0 -317.656 PRESSURE: 440200 -11655.9 129.777 247.275 129.777 -11203.1 46.3975 256.047 36.8695 -13660.5 GPRESSURE: 440200 372.964 -17.8941 226.476 -103.593 658.955 217.565 381.359 -20.1053 -1452.15 PRESSAVG: 440200 508.752 -29.9029 88.3002 -29.9029 930.02 -71.2621 104.077 -83.8176 -1379.67 GPRESSAVG: 440200 509.035 -31.9621 82.0393 -43.172 934.542 -76.5254 106.64 -77.3999 -1377.39 ENERGY: 440200 6367.7264 12200.6456 5037.3648 237.0544 -113541.8915 1185.7836 0.5680 0.0000 35114.6590 -53398.0898 307.6528 -88512.7488 -53210.7721 308.0541 -12173.1766 -140.0780 455839.0988 19.6997 22.0636 LDB: ============= START OF LOAD BALANCING ============== 10048.4 LDB: ============== END OF LOAD BALANCING =============== 10048.4 SMD 440300 -7.96312 -12.9051 1.7648 0 0 -274.373 PRESSURE: 440300 -11813.3 54.9598 81.8508 54.9598 -10828.5 29.9437 94.1993 17.2205 -13577.1 GPRESSURE: 440300 515.407 63.2159 333.938 -31.8267 860.87 50.6072 109.036 -105.128 -1377.07 PRESSAVG: 440300 552.861 101.476 78.5162 101.476 766.86 73.1426 87.1774 64.1602 -1336.92 GPRESSAVG: 440300 549.592 88.8161 86.4647 104.631 770.552 74.6608 88.2876 51.2965 -1339.57 ENERGY: 440300 6409.6151 12263.8043 5013.7761 234.3267 -113487.7729 1181.7702 1.2668 0.0000 35086.7230 -53296.4908 307.4080 -88383.2137 -53114.7791 308.8265 -12072.9573 -0.2634 455426.5472 -5.7327 -6.4753 LDB: ============= START OF LOAD BALANCING ============== 10050.7 LDB: TIME 10050.7 LOAD: AVG 1.57457 MAX 1.63037 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29696 LDB: TIME 10050.7 LOAD: AVG 1.57457 MAX 1.63037 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29696 LDB: ============== END OF LOAD BALANCING =============== 10050.7 SMD 440400 -7.72373 -12.9223 1.82024 0 0 -293.98 PRESSURE: 440400 -11086.2 22.7279 -61.9375 22.7279 -11512.6 -179.311 -43.1309 -184.84 -13392.8 GPRESSURE: 440400 1026.34 134.167 258.524 82.9043 867.356 -47.4845 117.84 -222.921 -1147.11 PRESSAVG: 440400 608.29 32.2575 14.4413 32.2575 836.832 40.1581 28.0293 28.496 -1441.03 GPRESSAVG: 440400 607.667 50.7523 7.79794 25.8368 839.997 44.4808 28.9952 28.9735 -1437.27 ENERGY: 440400 6402.4323 12157.5215 5010.9905 239.0210 -113718.6044 1439.1570 2.0592 0.0000 35204.2367 -53263.1861 308.4376 -88467.4228 -53080.4829 308.8450 -11997.2086 248.8621 456122.5102 1.3648 3.4648 SMD 440500 -7.58159 -13.2812 1.90897 0 0 -325.151 PRESSURE: 440500 -11737 319.287 -459.47 319.287 -11754.2 -65.7454 -437.108 -69.7519 -13868.9 GPRESSURE: 440500 425.709 261.136 -46.8693 190.98 395.375 26.2107 -123.688 87.8565 -1738.05 PRESSAVG: 440500 581.391 21.5984 -1.31245 21.5984 789.306 -31.3409 19.413 -35.9648 -1450.69 GPRESSAVG: 440500 590.843 17.5297 11.515 42.9348 792.832 -39.5811 6.91388 -25.6639 -1453.49 ENERGY: 440500 6367.1461 12188.3773 5068.2164 231.2026 -113400.0559 1142.8160 2.0249 0.0000 35185.7140 -53214.5586 308.2753 -88400.2726 -53031.4242 308.7537 -12453.3597 -305.6553 456642.3343 -26.6639 -23.2708 SMD 440600 -7.60946 -13.3159 1.97293 0 0 -347.72 PRESSURE: 440600 -11810 129.791 -167.849 129.791 -11346.6 107.929 -144.098 100.776 -14223.4 GPRESSURE: 440600 539.217 -183.001 -25.5761 -195.596 611.604 220.822 194.301 156.085 -2019.92 PRESSAVG: 440600 712.775 -20.3344 -69.6821 -20.3344 734.24 83.9091 -42.6971 74.6001 -1315.43 GPRESSAVG: 440600 703.06 -28.4089 -73.9296 -24.2388 723.809 89.8968 -42.4164 55.2516 -1311.76 ENERGY: 440600 6374.0091 12183.9009 4992.7414 240.1005 -113045.3809 977.3780 3.1013 0.0000 35113.9015 -53160.2483 307.6462 -88274.1497 -52976.8766 308.4168 -12460.0221 -289.6999 456219.3593 43.8615 38.3711 SMD 440700 -7.69665 -13.2069 1.78762 0 0 -283.69 PRESSURE: 440700 -11656.2 162.804 -490.317 162.804 -10969 -129.726 -476.635 -147.694 -12810.7 GPRESSURE: 440700 589.434 -33.7957 -123.908 136.301 1113.84 -99.3036 -169.447 -58.8536 -682.787 PRESSAVG: 440700 544.208 87.9291 -77.8547 87.9291 822 58.5889 -56.6039 48.232 -1376.12 GPRESSAVG: 440700 543.582 93.654 -80.5652 78.4259 822.913 52.0138 -50.4645 54.4381 -1376.24 ENERGY: 440700 6322.3749 12172.2177 5036.7871 259.2821 -113474.9549 1317.5944 2.3311 0.0000 35107.9329 -53256.4347 307.5939 -88364.3676 -53068.2531 308.4259 -11811.9709 340.1631 455454.3989 -3.3030 -3.2494 SMD 440800 -7.54667 -13.3884 2.03832 0 0 -371.131 PRESSURE: 440800 -11297.5 86.4256 -160.035 86.4256 -11148.3 352.865 -140.807 333.355 -13470.9 GPRESSURE: 440800 677.74 159.935 -26.6029 236.693 970.874 242.414 95.5878 177.753 -1211.07 PRESSAVG: 440800 561.596 16.6542 -116.071 16.6542 620.736 2.52829 -103.897 -12.9725 -1261.4 GPRESSAVG: 440800 566.311 18.5536 -113.739 30.75 622.287 8.79633 -109.516 -7.70007 -1259.28 ENERGY: 440800 6412.6623 12106.2288 4987.2999 223.1348 -113332.8543 1261.6277 2.7596 0.0000 35120.2057 -53218.9355 307.7014 -88339.1412 -53038.7662 308.1394 -11972.2166 145.8469 455479.5774 -26.3556 -23.5596 SMD 440900 -7.79864 -13.5219 1.96019 0 0 -344.333 PRESSURE: 440900 -11763.1 214.901 -166.752 214.901 -11480.6 293.614 -150.016 283.84 -13489.4 GPRESSURE: 440900 572.099 117.303 5.44492 147.797 715.114 152.891 -72.6943 189.841 -1231.06 PRESSAVG: 440900 635.004 38.8013 40.48 38.8013 780.418 41.2741 61.1631 23.1999 -1349.33 GPRESSAVG: 440900 631.985 38.5935 35.4161 33.5124 781.276 46.2242 78.0184 18.2198 -1348.83 ENERGY: 440900 6448.8785 12171.1122 4998.6899 240.4249 -113550.2741 1264.3662 2.1309 0.0000 35301.3139 -53123.3577 309.2882 -88424.6716 -52942.6872 309.0222 -12244.3854 18.7194 455374.1440 22.0318 21.4782 SMD 441000 -7.78186 -13.2067 1.9351 0 0 -335.967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 441000 -11471.1 274.066 -178.063 274.066 -11159.6 -244.682 -166.603 -260.525 -13687.6 GPRESSURE: 441000 673.661 169.181 -166.689 13.1905 906.831 -259.91 -187.214 -155.647 -1203.34 PRESSAVG: 441000 680.741 -19.6018 21.1512 -19.6018 773.601 -0.639436 38.5827 -13.5008 -1433.27 GPRESSAVG: 441000 679.334 -17.7627 20.8019 -32.8504 774.469 -9.92098 24.6653 -0.0484163 -1435.8 TIMING: 441000 CPU: 10057.9, 0.0227583/step Wall: 10057.9, 0.0227583/step, 35.1426 hours remaining, 175.964844 MB of memory 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 6330.4158 12335.0559 5010.4434 266.8439 -113541.8622 1502.3299 2.4632 0.0000 35083.7761 -53010.5339 307.3822 -88094.3100 -52830.1029 309.1354 -12106.1046 125.7189 456225.9809 7.0254 5.9994 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 -7.61775 -13.5263 1.79311 0 0 -286.985 PRESSURE: 441100 -11771.4 188.217 2.07383 188.217 -11265.2 157.875 12.2822 135.498 -13097.1 GPRESSURE: 441100 327.205 236.545 83.1169 161.198 919.324 66.7905 74.9355 140.669 -860.454 PRESSAVG: 441100 602.152 -6.0599 43.3384 -6.0599 757.816 17.2334 51.1999 -1.33959 -1293.91 GPRESSAVG: 441100 606.248 -16.6874 42.2149 3.60674 753.333 18.4818 55.4369 -8.20367 -1297.56 ENERGY: 441100 6303.3757 12298.1698 5020.2512 249.5346 -113308.1798 1306.4955 1.6449 0.0000 35101.7010 -53027.0071 307.5393 -88128.7081 -52843.1110 308.7888 -12044.5746 128.6916 455806.4803 22.0209 20.6731 SMD 441200 -7.43834 -13.4283 1.80865 0 0 -292.731 PRESSURE: 441200 -11866.1 118.446 124.127 118.446 -11136.5 -405.726 145.977 -428.149 -13589.5 GPRESSURE: 441200 642.887 114.758 114.729 182.913 952.432 -93.02 150.547 -225.065 -1372.49 PRESSAVG: 441200 557.561 -19.7299 34.5768 -19.7299 774.05 -66.3325 46.3011 -83.4004 -1339.32 GPRESSAVG: 441200 559.04 -16.2573 39.3068 -17.2205 779.246 -65.9227 38.1106 -80.6837 -1339.99 ENERGY: 441200 6289.9050 12152.3835 5007.7098 240.8590 -113261.5054 1016.0755 2.7620 0.0000 35495.1616 -53056.6489 310.9865 -88551.8105 -52867.3374 309.1155 -12197.3308 74.2760 455382.7402 -2.5686 -0.5686 SMD 441300 -7.99016 -13.4973 1.82971 0 0 -300.395 PRESSURE: 441300 -11579.5 229.449 -128.072 229.449 -10941.9 191.608 -111.141 183.344 -13470.7 GPRESSURE: 441300 702.358 81.6953 -73.7788 234.669 1042.4 114.024 111.867 276.491 -1210.86 PRESSAVG: 441300 530.973 -30.4786 5.83036 -30.4786 882.898 -80.4861 28.8971 -93.4892 -1497.57 GPRESSAVG: 441300 530.509 -29.5187 16.1358 -31.9351 875.75 -85.3837 30.2822 -94.4297 -1487.81 ENERGY: 441300 6274.5601 12354.6928 4997.5481 263.3329 -113292.7644 1336.8518 2.2081 0.0000 34959.3574 -53104.2133 306.2921 -88063.5707 -52919.6280 308.9226 -11997.3415 177.9662 455414.8728 -27.8993 -27.1849 SMD 441400 -7.86108 -13.8243 1.65823 0 0 -241.173 PRESSURE: 441400 -11704.9 -435.841 341.233 -435.841 -11132.8 -172.018 354.449 -181.013 -13553.7 GPRESSURE: 441400 634.949 -168.599 187.057 -292.391 919.323 -180.497 373.15 -26.5515 -1398.25 PRESSAVG: 441400 627.11 -160.656 41.5698 -160.656 746.72 -179.362 52.29 -185.909 -1359.38 GPRESSAVG: 441400 619.198 -152.699 30.037 -164.744 746.704 -171.164 55.743 -183.42 -1363.13 ENERGY: 441400 6300.9439 12273.6006 4969.2761 233.0399 -113119.9488 1106.4938 1.5199 0.0000 35173.7211 -53061.3535 308.1703 -88235.0745 -52869.0903 308.4466 -12130.4677 52.0083 455863.9138 4.8152 0.9221 SMD 441500 -7.61851 -13.7023 1.52843 0 0 -196.427 PRESSURE: 441500 -12086.5 -99.3841 106.573 -99.3841 -11561.9 -337.287 117.74 -354.656 -13728.4 GPRESSURE: 441500 397.545 -32.7341 1.84201 -233.433 542.806 -148.409 182.611 -222.121 -1456.39 PRESSAVG: 441500 632.716 -143.586 8.69981 -143.586 778.435 -90.2629 19.0372 -98.9998 -1443.47 GPRESSAVG: 441500 644.28 -151.009 1.6738 -139.404 781.088 -83.2201 14.346 -100.512 -1451.87 ENERGY: 441500 6407.3157 12214.1860 5060.5294 227.0977 -113235.2192 1028.9829 1.7614 0.0000 35242.2767 -53053.0694 308.7709 -88295.3461 -52873.0561 309.2973 -12458.9431 -172.0139 454705.2176 -10.7715 -8.8332 SMD 441600 -7.80605 -13.7196 1.60562 0 0 -223.592 PRESSURE: 441600 -11432.4 41.5528 -203.163 41.5528 -11303.7 48.3801 -194.33 36.9826 -13327.3 GPRESSURE: 441600 663.11 107.893 -268.449 41.456 947.923 -23.1219 -64.8193 198.986 -1275.21 PRESSAVG: 441600 600.346 1.66497 -45.2257 1.66497 781.702 -118.593 -38.9941 -132.026 -1322.19 GPRESSAVG: 441600 595.827 -4.35361 -37.2527 2.68359 773.96 -122.921 -38.6431 -140.725 -1316.7 ENERGY: 441600 6367.8504 12315.7595 5043.4993 241.2961 -113321.9264 1210.2877 1.2978 0.0000 35143.2064 -52998.7292 307.9029 -88141.9357 -52819.3593 308.9043 -12021.1337 111.9395 455000.8722 19.9515 17.6956 SMD 441700 -7.6771 -13.5345 1.43491 0 0 -164.635 PRESSURE: 441700 -11621.6 -232.193 5.55582 -232.193 -11552.7 -20.8826 11.5295 -38.6923 -13913.4 GPRESSURE: 441700 477.804 -35.3912 57.2567 -9.55741 453.681 -56.4836 50.0022 147.765 -1914.42 PRESSAVG: 441700 522.061 -184.18 -23.1356 -184.18 665.504 -35.2636 -14.4328 -48.5462 -1258.05 GPRESSAVG: 441700 518.428 -174.321 -26.8704 -179.977 673.223 -35.3617 -1.38954 -36.3548 -1259.16 ENERGY: 441700 6354.9146 12318.5321 5025.4953 264.4141 -112981.1543 1098.7107 1.1917 0.0000 34988.8027 -52929.0932 306.5501 -87917.8959 -52750.4935 309.6792 -12362.5371 -327.6464 455587.0926 -23.4940 -22.5035 SMD 441800 -7.46718 -13.3978 1.46037 0 0 -173.826 PRESSURE: 441800 -11190.9 -56.421 183.578 -56.421 -10636.6 -126.456 195.243 -141.253 -13340.4 GPRESSURE: 441800 1062.55 -89.8056 113.235 31.3983 1243.66 -135.443 54.9038 -63.9126 -1178.36 PRESSAVG: 441800 682.501 -86.9365 -33.9963 -86.9365 776.822 -57.8696 -25.8472 -76.1847 -1458.62 GPRESSAVG: 441800 682.948 -91.1833 -36.4478 -82.9185 781.263 -55.5874 -25.1238 -85.9269 -1458.82 ENERGY: 441800 6290.3532 12277.4629 4998.1861 244.7156 -113321.9195 1325.5993 2.0600 0.0000 35124.4749 -53059.0674 307.7388 -88183.5423 -52870.3701 308.1796 -11722.6415 375.9499 455824.6376 0.2333 1.7955 SMD 441900 -7.40352 -13.3815 1.27914 0 0 -111.214 PRESSURE: 441900 -11727.1 23.8437 71.8921 23.8437 -11172.4 61.9166 85.6133 51.0831 -13661.6 GPRESSURE: 441900 653.292 -77.1386 17.9048 74.0701 845.28 -11.7133 211.535 31.6923 -1480.03 PRESSAVG: 441900 730.995 -86.6503 4.58546 -86.6503 632.395 -50.1304 17.201 -59.6631 -1414.69 GPRESSAVG: 441900 739.088 -79.5851 16.321 -97.5886 628.056 -50.4085 -3.70015 -59.1534 -1414.72 ENERGY: 441900 6343.2431 12181.8723 5081.1497 234.4373 -113419.2787 1296.0099 1.4389 0.0000 35089.5314 -53191.5962 307.4327 -88281.1276 -53002.9457 308.6256 -12186.9999 6.1824 456240.1253 -17.1007 -15.8591 SMD 442000 -7.50541 -13.1959 1.47977 0 0 -181.261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 442000 -11333.2 -83.2696 182.298 -83.2696 -12151.8 -122.997 187.416 -131.934 -12755.2 GPRESSURE: 442000 808.486 82.6683 278.734 -146.442 381.369 -13.012 280.243 51.6399 -856.985 PRESSAVG: 442000 611.808 -40.5984 20.9319 -40.5984 564.293 -3.47284 27.8994 -10.8874 -1217.39 GPRESSAVG: 442000 611.007 -38.7932 20.3509 -41.3299 570.954 -5.3225 40.6869 -8.66634 -1219.74 TIMING: 442000 CPU: 10080.7, 0.0228141/step Wall: 10080.7, 0.0228141/step, 35.2224 hours remaining, 175.964844 MB of memory 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 6258.5793 12384.3394 5105.9505 246.6172 -113498.3960 1310.9539 0.9240 0.0000 35130.6150 -53060.4167 307.7926 -88191.0318 -52878.1782 307.9374 -12080.0663 110.9568 455229.4674 -13.7626 -12.5922 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 -7.47004 -13.0166 1.77897 0 0 -285.549 PRESSURE: 442100 -11542.7 -139.128 268.102 -139.128 -11394.1 -120.015 275.822 -124.412 -13677.4 GPRESSURE: 442100 773.847 24.6606 71.4062 -4.27547 744.184 76.3305 94.0015 14.7858 -1178.23 PRESSAVG: 442100 693.451 -55.058 137.66 -55.058 557.23 28.7236 147.932 18.6546 -1249.9 GPRESSAVG: 442100 688.71 -65.2468 136.498 -43.6175 552.818 30.0293 147.088 19.9893 -1245.88 ENERGY: 442100 6322.9759 12282.5913 5087.5899 246.5678 -113420.9671 1285.1950 0.6169 0.0000 35178.4686 -53016.9617 308.2119 -88195.4303 -52829.2113 309.0474 -12204.7127 113.2678 454243.8896 0.2593 -1.4519 SMD 442200 -7.52029 -13.49 1.66581 0 0 -246.584 PRESSURE: 442200 -11810 -49.9084 479.045 -49.9084 -11460.9 56.187 491.093 29.7407 -13573.1 GPRESSURE: 442200 598.559 -87.8726 313.712 215.372 694.155 73.6263 198.689 84.3352 -1259.63 PRESSAVG: 442200 750.021 -104.403 28.8638 -104.403 634.209 19.7339 37.8873 7.86019 -1356.74 GPRESSAVG: 442200 749.801 -97.8673 27.4425 -110.375 633.115 19.6646 44.1696 11.7018 -1356.1 ENERGY: 442200 6331.1960 12176.4075 5091.5032 257.9677 -113171.0787 1077.5197 1.3859 0.0000 35171.1439 -53063.9547 308.1477 -88235.0986 -52875.3722 309.5749 -12281.3403 11.0274 455104.5149 9.1623 8.9379 SMD 442300 -8.08956 -13.1084 1.87611 0 0 -319.99 PRESSURE: 442300 -11599.3 -335.73 537.793 -335.73 -12020.7 118.327 543.945 97.4841 -13444.9 GPRESSURE: 442300 482.754 -164.788 239.535 -191.158 174.411 120.795 305.461 51.9307 -1673.46 PRESSAVG: 442300 741.914 -3.06338 90.4582 -3.06338 604.786 149.17 97.538 126.601 -1408.39 GPRESSAVG: 442300 737.817 -13.3197 87.5355 -4.72561 611.174 133.208 91.5583 125.285 -1412.31 ENERGY: 442300 6302.0441 12384.1033 5052.2528 240.5727 -113186.6458 991.3775 2.2642 0.0000 35062.0428 -53151.9884 307.1918 -88214.0312 -52968.0002 309.5978 -12354.9736 -338.7638 455085.5515 -20.5640 -21.1067 SMD 442400 -7.78548 -13.2722 1.81147 0 0 -297.88 PRESSURE: 442400 -11288.4 363.693 -33.5452 363.693 -11216.3 -47.2728 -33.9324 -68.4436 -12690.8 GPRESSURE: 442400 999.822 147.739 -34.3879 258.895 925.273 -97.4612 85.0527 -20.5564 -799.964 PRESSAVG: 442400 652.241 -125.803 151.346 -125.803 507.959 47.7428 153.875 24.6016 -1143.88 GPRESSAVG: 442400 658.861 -119.502 159.566 -131.616 498.44 62.3635 155.222 12.9907 -1147.53 ENERGY: 442400 6258.6609 12140.2026 4986.5042 250.8053 -113312.3280 1213.6331 1.8674 0.0000 35317.2006 -53143.4540 309.4273 -88460.6546 -52948.3999 308.9386 -11731.8468 375.0435 454978.3584 5.4390 3.2578 SMD 442500 -7.71401 -13.263 1.55676 0 0 -209.744 PRESSURE: 442500 -11401.9 -7.75916 -123.433 -7.75916 -11771.4 -233.52 -116.429 -240.352 -13410.7 GPRESSURE: 442500 914.092 -205.743 -93.7818 -204.81 568.9 -317.09 -151.631 -62.9868 -1271.51 PRESSAVG: 442500 538.981 -34.1471 127.487 -34.1471 587.367 16.9539 135.215 3.28744 -1226.59 GPRESSAVG: 442500 538.114 -39.026 132.748 -31.9063 590.834 11.407 138.595 24.6371 -1224.85 ENERGY: 442500 6298.9935 12220.2294 4972.4803 269.2997 -113593.9627 1205.5272 0.8711 0.0000 35394.5907 -53231.9708 310.1054 -88626.5615 -53041.3224 308.8596 -12194.6858 70.4953 454536.6499 -33.4140 -31.9667 SMD 442600 -7.54894 -13.2786 1.50537 0 0 -192.238 PRESSURE: 442600 -11770.3 152.858 222.614 152.858 -11453.2 -137.172 230.109 -147.436 -13444.1 GPRESSURE: 442600 238.421 84.7833 223.255 -37.0431 315.58 -62.36 -46.8258 -88.3343 -1265.39 PRESSAVG: 442600 619.272 -14.3924 188.496 -14.3924 605.536 -21.8385 196.204 -30.6583 -1209.03 GPRESSAVG: 442600 615.129 -6.01225 182.708 -26.3379 603.928 -19.7114 198.57 -35.3828 -1201.53 ENERGY: 442600 6266.1776 12178.0489 5081.8112 260.6979 -113076.0102 882.7174 1.5669 0.0000 35132.5579 -53272.4324 307.8096 -88404.9903 -53089.3199 308.2962 -12222.5385 -237.1312 454945.8503 5.2594 5.8413 SMD 442700 -7.42549 -13.1969 1.69445 0 0 -258.272 PRESSURE: 442700 -11673.8 51.5754 251.668 51.5754 -11255.4 -394.916 265.283 -403.841 -13681.9 GPRESSURE: 442700 1023.84 -62.6319 170.565 -102.291 762.338 -183.162 149.952 74.6588 -1153.41 PRESSAVG: 442700 646.133 -24.4987 176.688 -24.4987 503.412 -0.698419 189.202 -13.5248 -1155.81 GPRESSAVG: 442700 655.801 -28.6389 170.765 -10.368 504.261 -0.528648 193.625 -19.5305 -1160.72 ENERGY: 442700 6411.0279 12198.2399 5050.4326 239.7552 -113443.0115 1109.1157 3.7245 0.0000 35151.5925 -53279.1232 307.9764 -88430.7157 -53096.3172 308.5338 -12203.6863 210.9225 453588.6763 -2.0878 -0.2189 SMD 442800 -7.61388 -13.1764 1.5686 0 0 -214.9 PRESSURE: 442800 -12210.9 -63.7455 465.194 -63.7455 -11812.4 146.282 478.725 131.233 -13629.5 GPRESSURE: 442800 435.871 -211.091 357.477 -133.982 331.818 151.482 377.797 68.377 -1352.41 PRESSAVG: 442800 787.065 14.5429 213.616 14.5429 619.554 -11.5798 229.264 -24.5722 -1349.93 GPRESSAVG: 442800 782.649 15.933 209.754 19.3974 625.991 -13.2601 231.655 -25.2126 -1351.18 ENERGY: 442800 6321.5819 12325.3154 5063.2495 235.9961 -113274.7422 905.8836 3.6855 0.0000 35152.8160 -53266.2142 307.9871 -88419.0302 -53084.5062 308.7804 -12550.9234 -194.9085 454333.1642 18.8950 19.1530 SMD 442900 -7.80348 -13.2437 1.71166 0 0 -264.945 PRESSURE: 442900 -11264.8 181.285 91.0949 181.285 -11504.2 291.055 107.103 266.005 -13397.5 GPRESSURE: 442900 1013.35 303.581 -1.27468 327.649 807.52 121.841 -59.2159 192.419 -993.617 PRESSAVG: 442900 668.394 8.71387 147.286 8.71387 577.922 29.6154 162.071 9.85808 -1261.06 GPRESSAVG: 442900 660.326 2.26474 155.367 5.90257 583.219 20.5877 155.569 0.844812 -1255.8 ENERGY: 442900 6281.2367 12142.1235 5069.2141 239.1176 -113231.1040 999.8817 3.0638 0.0000 35144.9477 -53351.5189 307.9182 -88496.4666 -53166.4031 308.3736 -12055.4664 275.7493 453629.4661 -4.9145 -4.0846 SMD 443000 -7.62606 -13.4894 1.97207 0 0 -355.756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 443000 -11891.3 -111.942 -85.6322 -111.942 -11821.9 100.656 -72.6425 73.5038 -13502.5 GPRESSURE: 443000 562.9 76.902 -165.52 109.911 439.066 -142.803 -21.2903 -75.3113 -1318.02 PRESSAVG: 443000 596.056 34.7337 42.4561 34.7337 747.743 -62.3517 54.6695 -84.5287 -1402.7 GPRESSAVG: 443000 601.914 38.2825 48.025 31.4075 736.72 -58.6645 53.9684 -72.625 -1409.52 TIMING: 443000 CPU: 10103.5, 0.0227918/step Wall: 10103.5, 0.0227918/step, 35.1817 hours remaining, 175.964844 MB of memory 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 6315.7069 12248.9768 5009.9375 243.7008 -113116.7768 956.8465 2.0046 0.0000 35015.0229 -53324.5809 306.7799 -88339.6038 -53136.3957 308.0948 -12405.2398 -105.3509 454669.3074 -19.6337 -23.6279 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 -7.40803 -13.3255 1.86646 0 0 -319.414 PRESSURE: 443100 -12243.4 80.7655 49.8071 80.7655 -11831.4 26.2128 67.9852 7.05393 -13758.2 GPRESSURE: 443100 -31.0342 166.861 77.2059 -65.1669 566.084 -122.2 -6.25482 -217.306 -1557.39 PRESSAVG: 443100 632.034 -15.5121 63.4689 -15.5121 779.284 -105.761 73.4183 -124.771 -1420.77 GPRESSAVG: 443100 626.344 -10.4302 61.1944 -19.2702 771.9 -100.485 79.7251 -128.917 -1418.39 ENERGY: 443100 6311.6369 12196.0953 5056.3910 255.9140 -113112.4023 886.9742 2.9459 0.0000 34990.7488 -53411.6962 306.5672 -88402.4449 -53231.6469 307.6672 -12610.9946 -340.7811 454155.6316 -3.1491 -6.7138 SMD 443200 -7.49137 -13.3024 1.7082 0 0 -264.785 PRESSURE: 443200 -11258.4 118.774 4.88166 118.774 -10909.9 283.495 20.1037 277.531 -13098.2 GPRESSURE: 443200 808.715 81.5277 89.7731 150.327 909.151 67.6107 108.42 141.197 -998.927 PRESSAVG: 443200 586.64 14.9237 41.4473 14.9237 731.867 -36.4075 59.6165 -47.6253 -1314.95 GPRESSAVG: 443200 591.535 -7.24158 28.5033 11.3801 725.711 -29.1619 51.1796 -46.1359 -1310.99 ENERGY: 443200 6263.3519 12176.2344 5045.5910 233.1529 -113237.2044 1016.8769 2.7393 0.0000 35097.3432 -53401.9148 307.5011 -88499.2580 -53217.2458 307.7175 -11755.4815 239.6465 454005.5026 1.1867 2.0867 SMD 443300 -7.44474 -13.3034 1.5448 0 0 -208.368 PRESSURE: 443300 -11698.4 136.195 -485.264 136.195 -11436.4 -156.373 -471.807 -165.574 -12804.5 GPRESSURE: 443300 847.766 46.4076 -354.562 44.8292 883.053 -260.029 -267.607 -129.892 -593.988 PRESSAVG: 443300 625.301 -12.0126 -15.1071 -12.0126 714.04 -88.2914 4.09651 -98.5003 -1323.9 GPRESSAVG: 443300 625.708 3.31732 -3.66176 -4.82794 732.65 -90.7284 14.0755 -85.296 -1334.88 ENERGY: 443300 6196.1261 12176.2040 5064.5212 245.3399 -113566.1807 1227.2366 2.7026 0.0000 35250.4062 -53403.6442 308.8421 -88654.0504 -53212.8147 308.0239 -11979.7993 378.9437 452994.0326 5.1471 7.8266 SMD 443400 -7.58595 -13.3874 2.07559 0 0 -393.109 PRESSURE: 443400 -11838.9 -61.8007 104.042 -61.8007 -11395.8 234.721 112.145 226.076 -13796.4 GPRESSURE: 443400 433.583 -98.9121 50.0692 -90.1299 692.395 254.821 -78.0555 126.452 -1559.32 PRESSAVG: 443400 498.009 -25.6336 -53.1887 -25.6336 631.358 -64.4638 -38.4283 -79.5625 -1222.64 GPRESSAVG: 443400 498.546 -39.3559 -70.8506 -29.4298 623.509 -66.6043 -54.3186 -86.3574 -1208.36 ENERGY: 443400 6300.7893 12211.3791 5017.9089 248.9503 -113286.3184 953.1265 1.4935 0.0000 35221.5041 -53331.1668 308.5889 -88552.6709 -53141.0355 308.7761 -12343.6761 -144.4482 454712.6956 -31.0909 -28.7681 SMD 443500 -7.58788 -13.3729 2.33903 0 0 -484.972 PRESSURE: 443500 -11414.5 87.9406 178.597 87.9406 -11073.7 -307.166 185.156 -309.734 -13393.2 GPRESSURE: 443500 743.123 -56.6184 185.82 72.3967 953.56 -88.5503 270.511 -18.0534 -1323.16 PRESSAVG: 443500 615.965 -68.1408 42.4373 -68.1408 778.163 -7.92975 50.3656 -11.6875 -1320.82 GPRESSAVG: 443500 617.865 -55.191 55.4972 -80.5996 774.954 -6.19474 57.9582 -6.7684 -1324.02 ENERGY: 443500 6300.5262 12231.4730 4977.7608 251.4449 -113596.2261 1310.3764 2.7020 0.0000 35105.8832 -53416.0597 307.5759 -88521.9429 -53232.2493 309.0635 -11960.4739 124.5079 453173.7885 24.4355 22.9339 SMD 443600 -7.54809 -13.4053 1.93447 0 0 -344.779 PRESSURE: 443600 -12185.1 229.652 179.564 229.652 -11740.1 67.8635 203.532 56.693 -13443.8 GPRESSURE: 443600 420.47 159.632 4.10069 162.588 491.643 155.58 49.2022 230.718 -1402.19 PRESSAVG: 443600 663.923 -64.3498 107.966 -64.3498 718.284 35.7096 123.565 28.6255 -1353.59 GPRESSAVG: 443600 666.438 -53.1598 105.812 -52.5217 729.323 42.1755 119.893 17.2498 -1356.91 ENERGY: 443600 6421.8897 12215.1935 4950.8385 245.0136 -113585.6695 1130.3971 3.6137 0.0000 35187.4319 -53431.2914 308.2904 -88618.7233 -53247.8405 309.0585 -12456.3391 -163.3601 454307.7815 9.5395 12.9518 SMD 443700 -7.74857 -13.2892 1.98646 0 0 -363.188 PRESSURE: 443700 -11495.2 -19.7231 -61.2675 -19.7231 -11131.4 105.229 -45.697 103.594 -13007.3 GPRESSURE: 443700 954.27 -86.5557 -70.4326 -189.594 933.301 10.137 -140.577 -141.676 -723.013 PRESSAVG: 443700 674.015 -83.8058 48.8231 -83.8058 726.09 38.8525 67.4537 31.2027 -1344.95 GPRESSAVG: 443700 677.904 -91.8502 53.4304 -79.2393 714.333 30.3604 66.4481 30.3827 -1339.26 ENERGY: 443700 6264.6667 12223.8336 5015.9369 258.4690 -113676.0509 1309.3584 3.2491 0.0000 35122.2598 -53478.2776 307.7194 -88600.5373 -53293.9611 308.6505 -11877.9893 388.1861 454033.5697 18.3856 17.6604 SMD 443800 -7.19229 -13.0396 1.82973 0 0 -309.088 PRESSURE: 443800 -12194.5 -246.094 -126.163 -246.094 -11351.9 335.795 -110.753 329.698 -13605 GPRESSURE: 443800 475.289 -140.686 -61.6995 -243.447 721.845 344.097 -135.605 357.121 -1301.83 PRESSAVG: 443800 436.176 -104.704 4.95098 -104.704 809.858 101.909 19.2141 100.856 -1254.11 GPRESSAVG: 443800 427.525 -99.5737 4.90211 -114.212 818.2 103.925 22.0241 100.872 -1263.45 ENERGY: 443800 6493.5181 12152.6176 5044.5708 254.0801 -113691.2974 1281.6919 1.7767 0.0000 35019.3311 -53443.7110 306.8176 -88463.0421 -53264.5214 308.1675 -12383.8210 -34.8969 453419.3712 -2.6902 -5.9083 SMD 443900 -7.15383 -12.8825 1.87256 0 0 -324.313 PRESSURE: 443900 -11572.7 -56.6565 -170.388 -56.6565 -11412.7 56.2293 -155.351 55.645 -13629.1 GPRESSURE: 443900 839.43 35.3168 -110.096 -43.53 903.65 175.257 -108.843 -22.8947 -1207.43 PRESSAVG: 443900 505.061 29.6712 55.9273 29.6712 845.863 110.624 71.3363 106.874 -1410.74 GPRESSAVG: 443900 497.931 32.8229 55.2526 27.9502 843.403 101.714 74.7885 116.537 -1404.02 ENERGY: 443900 6362.6073 12255.7106 4996.9557 238.1228 -113617.7012 1197.7597 2.6404 0.0000 35161.3660 -53402.5385 308.0620 -88563.9045 -53217.3021 308.6749 -12204.8235 178.5505 454044.0819 -19.9397 -20.8960 SMD 444000 -7.40359 -12.9114 1.47304 0 0 -185.869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 444000 -12018.6 -156.05 209.782 -156.05 -11501.3 147.551 224.594 145.6 -13409.9 GPRESSURE: 444000 405.338 -132.954 357.983 -86.8959 730.072 120.548 265.37 71.0049 -1488.99 PRESSAVG: 444000 621.912 -23.7667 27.9225 -23.7667 807.05 120.38 44.1429 119.022 -1405.91 GPRESSAVG: 444000 622.987 -35.7051 19.3413 -13.4026 804.025 121.395 55.2352 113.139 -1397.32 TIMING: 444000 CPU: 10126.4, 0.0228612/step Wall: 10126.4, 0.0228612/step, 35.2825 hours remaining, 175.964844 MB of memory 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 6524.7236 12170.1554 5023.1533 258.8940 -113629.0332 1342.8803 1.6557 0.0000 34997.9501 -53309.6207 306.6303 -88307.5708 -53131.9377 308.3782 -12309.9385 -117.8613 453622.0178 7.6836 9.8961 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 -7.86571 -12.9325 1.27041 0 0 -115.827 PRESSURE: 444100 -11857 -139.933 -60.7269 -139.933 -11276 -55.5568 -43.7284 -57.7932 -13560.2 GPRESSURE: 444100 444.469 -41.066 -38.9414 -155.257 886.528 -5.3457 178.478 159.782 -1320.69 PRESSAVG: 444100 670.598 -47.3788 -194.392 -47.3788 828.448 17.41 -179.947 14.7691 -1453.78 GPRESSAVG: 444100 676.484 -41.0133 -189.89 -52.2322 829.249 30.031 -182.205 12.9116 -1467.2 ENERGY: 444100 6460.5200 12123.2889 5015.8527 246.8269 -113657.3430 1236.8230 1.6063 0.0000 35342.1343 -53230.2908 309.6458 -88572.4251 -53050.2984 308.6366 -12231.0978 3.4351 453574.5175 15.0903 12.8455 SMD 444200 -7.88655 -12.9339 1.29575 0 0 -124.977 PRESSURE: 444200 -11636.9 91.2254 490.897 91.2254 -11595.6 97.3937 506.138 90.1354 -13326.1 GPRESSURE: 444200 573.302 -62.1412 340.939 51.9304 547.454 456.304 358.874 198.325 -1232.04 PRESSAVG: 444200 635.792 -11.0651 92.1361 -11.0651 713.103 24.5943 109.289 18.4143 -1356.69 GPRESSAVG: 444200 637.5 -12.3543 84.5872 -7.48988 714.699 19.4522 100.08 18.3757 -1348.79 ENERGY: 444200 6363.5305 12116.2121 4993.7256 251.5117 -113290.4179 1095.8341 2.0336 0.0000 35118.7221 -53348.8483 307.6884 -88467.5704 -53170.2185 308.4043 -12186.1700 -37.0951 454413.6665 -2.5990 1.1370 LDB: ============= START OF LOAD BALANCING ============== 10139.6 LDB: ============== END OF LOAD BALANCING =============== 10139.6 SMD 444300 -8.0098 -13.488 1.31816 0 0 -133.109 PRESSURE: 444300 -11246.1 -27.9731 41.7174 -27.9731 -11123.6 56.5839 62.0265 39.8195 -13820.5 GPRESSURE: 444300 791.348 152.586 189.602 170.966 735.116 255.693 260.207 69.6535 -1644.51 PRESSAVG: 444300 591.819 53.3511 46.2826 53.3511 762.927 63.4329 63.6174 50.9673 -1332.2 GPRESSAVG: 444300 583.711 58.7998 62.8438 51.5394 759.944 66.227 57.9374 46.7088 -1335.42 ENERGY: 444300 6357.5754 12222.9681 5001.9469 241.0162 -113437.9244 1166.1590 4.6684 0.0000 35070.6985 -53372.8918 307.2676 -88443.5903 -53182.9263 308.4558 -12063.4185 -39.3486 455454.1320 7.5167 2.7462 LDB: ============= START OF LOAD BALANCING ============== 10141.9 LDB: TIME 10141.9 LOAD: AVG 1.55835 MAX 1.62959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27908 LDB: TIME 10141.9 LOAD: AVG 1.55835 MAX 1.62959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27908 LDB: ============== END OF LOAD BALANCING =============== 10141.9 SMD 444400 -7.76964 -13.6473 1.53181 0 0 -207.677 PRESSURE: 444400 -12146.7 -198.518 58.2896 -198.518 -11785.6 141.997 86.5073 127.427 -14469.3 GPRESSURE: 444400 -73.2294 -260.413 157.945 -242.197 294.094 44.0503 201.095 91.2789 -1933.17 PRESSAVG: 444400 571.932 -71.7124 116.073 -71.7124 795.931 81.7876 141.231 64.5004 -1384.63 GPRESSAVG: 444400 576.435 -84.7171 114.993 -70.5567 805.765 73.7984 146.561 60.4283 -1384.02 ENERGY: 444400 6348.6635 12291.3155 5024.8143 256.6409 -113390.4926 1036.8991 4.1895 0.0000 35086.3242 -53341.6457 307.4046 -88427.9699 -53158.1654 308.8812 -12800.5587 -570.7677 456274.3401 -5.5876 -0.6064 SMD 444500 -7.70856 -13.537 1.37529 0 0 -153.65 PRESSURE: 444500 -11413.2 300.496 70.0759 300.496 -11963.2 490.145 91.2535 485.263 -13430.4 GPRESSURE: 444500 892.818 133.162 246.529 138.543 810.498 441.732 325.318 206.482 -1066.6 PRESSAVG: 444500 544.432 -72.6487 53.5886 -72.6487 700.136 99.2421 77.4024 89.9675 -1293.13 GPRESSAVG: 444500 547.232 -63.7189 40.4816 -75.495 699.827 102.72 75.3711 95.3896 -1293.12 ENERGY: 444500 6371.5252 12092.1877 4978.8522 265.0124 -113319.7249 1066.0574 4.4698 0.0000 35172.3974 -53369.2226 308.1587 -88541.6200 -53178.6771 308.2659 -12268.9382 212.2380 454906.5866 -16.1864 -15.3522 SMD 444600 -7.75761 -13.6849 1.4793 0 0 -190.129 PRESSURE: 444600 -11935.6 411.674 101.839 411.674 -11664.7 138.531 118.885 128.945 -13868.8 GPRESSURE: 444600 420.093 67.723 110.883 201.494 684.325 141.051 237.41 287.897 -1366.2 PRESSAVG: 444600 514.388 64.0829 -24.2898 64.0829 730.589 29.0884 -9.02171 24.184 -1249.72 GPRESSAVG: 444600 516.747 57.9002 -22.1698 72.2688 718.424 32.5359 -3.50669 29.4912 -1253.47 ENERGY: 444600 6422.8206 12262.1466 5071.1797 250.8066 -113452.8021 1028.3170 1.7089 0.0000 35147.5386 -53268.2842 307.9409 -88415.8227 -53087.4457 308.7548 -12489.6941 -87.2598 454193.5619 -1.5815 -6.0988 SMD 444700 -8.00898 -13.491 1.74275 0 0 -281.999 PRESSURE: 444700 -11769.7 133.725 359.03 133.725 -11339.1 -201.904 369.34 -207.202 -13463 GPRESSURE: 444700 536.247 68.3349 218.972 68.4768 626.485 -197.795 250.783 -95.485 -1210.89 PRESSAVG: 444700 508.623 9.03874 130.814 9.03874 781.596 -44.1154 144.389 -50.6994 -1334.01 GPRESSAVG: 444700 505.963 19.8091 134.152 3.46988 776.317 -35.9177 142.227 -48.469 -1329.08 ENERGY: 444700 6347.0667 12202.3853 5033.3745 234.5305 -113444.0806 1150.4019 0.6789 0.0000 35157.6360 -53318.0069 308.0293 -88475.6429 -53139.3457 308.7679 -12190.5928 -16.0533 454590.2498 -14.5984 -15.6003 SMD 444800 -7.5987 -13.2552 1.38639 0 0 -158.547 PRESSURE: 444800 -11975.5 -218.264 128.808 -218.264 -11504.5 -11.3477 140.438 -27.4053 -13353.9 GPRESSURE: 444800 159.177 -24.0855 -134.663 -276.632 549.672 -4.77813 -25.9274 22.1186 -1151.16 PRESSAVG: 444800 573.798 98.739 168.681 98.739 679.242 -50.6019 178.842 -62.0058 -1283.7 GPRESSAVG: 444800 573.876 95.0135 167.883 103.556 688.879 -63.4984 177.3 -67.4999 -1283.49 ENERGY: 444800 6314.3959 12098.1037 5016.7646 242.7693 -113418.0687 1150.7277 1.6333 0.0000 35291.2002 -53302.4740 309.1995 -88593.6741 -53111.8355 308.4001 -12277.9816 -147.4371 456056.0250 -10.2190 -6.9129 SMD 444900 -7.83878 -13.5559 1.81918 0 0 -309.245 PRESSURE: 444900 -11848.5 117.263 8.47552 117.263 -11913.1 8.68931 21.8441 1.40579 -13779.6 GPRESSURE: 444900 210.092 -38.8461 40.0984 49.1277 195.235 149.365 -34.7769 -107.398 -2044.6 PRESSAVG: 444900 500.693 33.9544 22.6526 33.9544 696.253 -43.8464 39.8019 -62.5802 -1170.74 GPRESSAVG: 444900 492.932 30.1844 21.077 25.7797 701.314 -49.873 45.2834 -68.3517 -1174.1 ENERGY: 444900 6367.9937 12247.5724 5043.1328 218.4220 -113316.5193 934.7015 1.4278 0.0000 35277.0063 -53226.2628 309.0752 -88503.2691 -53042.4475 308.7183 -12513.7299 -546.4254 456503.8513 8.7355 6.7165 SMD 445000 -7.62411 -13.5259 1.78982 0 0 -299.393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 445000 -11193.4 166.351 -100.168 166.351 -11406.4 -79.5638 -83.1159 -92.7364 -13118.4 GPRESSURE: 445000 1081.07 126.376 5.89156 44.3114 711.723 60.7691 -166.211 -110.015 -1082.53 PRESSAVG: 445000 497.509 -51.7255 46.4025 -51.7255 689.558 26.726 60.2641 17.5554 -1182.04 GPRESSAVG: 445000 507.682 -50.2803 58.2458 -41.9156 686.597 34.91 47.7327 17.0977 -1180.78 TIMING: 445000 CPU: 10149.3, 0.022938/step Wall: 10149.3, 0.022938/step, 35.3946 hours remaining, 175.964844 MB of memory 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 6324.4193 12093.7070 5019.9762 249.2214 -113626.1538 1279.8531 1.8819 0.0000 35357.9025 -53299.1924 309.7840 -88657.0949 -53110.9998 309.2408 -11906.0879 236.7550 455712.0772 1.6766 4.5002 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 -7.5996 -13.3931 2.06962 0 0 -396.942 PRESSURE: 445100 -12542.6 157.4 138.919 157.4 -11681.4 -290.172 160.307 -300.231 -13776.9 GPRESSURE: 445100 -144.914 44.0359 89.2479 69.1448 680.233 -353.917 122.433 -242.563 -1621.36 PRESSAVG: 445100 589.006 -54.6894 -15.6004 -54.6894 767.189 -22.6671 6.01093 -37.4735 -1290.99 GPRESSAVG: 445100 583.167 -57.3903 -23.5129 -62.8749 763.798 -19.7447 22.954 -36.0201 -1289.33 ENERGY: 445100 6362.6819 12134.3121 5053.7503 241.9869 -113344.2757 1155.4416 3.1453 0.0000 35043.7296 -53349.2280 307.0314 -88392.9576 -53167.8871 308.5431 -12666.9649 -362.0124 456065.5800 21.7360 19.2099 SMD 445200 -7.65808 -13.6423 1.74695 0 0 -285.194 PRESSURE: 445200 -11370.1 -143.605 -147.695 -143.605 -11448.3 9.93701 -118.263 -7.595 -13755.8 GPRESSURE: 445200 740.159 105.74 -37.0973 100.013 885.287 -84.0577 -45.0705 -88.8543 -1534.89 PRESSAVG: 445200 542.675 -12.4446 102.569 -12.4446 757.377 -110.248 126.028 -126.29 -1369.41 GPRESSAVG: 445200 548.177 -16.1288 111.032 -4.2192 753.123 -105.141 117.474 -119.397 -1375.58 ENERGY: 445200 6417.5536 12193.1312 5007.1788 256.6502 -113743.8991 1372.6913 3.3913 0.0000 35054.9225 -53438.3802 307.1294 -88493.3027 -53252.7157 308.0994 -12191.3918 30.1841 455422.7489 -23.1205 -24.7610 SMD 445300 -7.42063 -13.4462 1.55816 0 0 -219.955 PRESSURE: 445300 -10906 -457.833 -1.45633 -457.833 -11394.9 39.9504 34.0097 3.77235 -12607.6 GPRESSURE: 445300 1038.73 -110.398 19.7232 -162.75 993.216 64.2564 2.06218 17.957 -693.873 PRESSAVG: 445300 718.751 -45.2126 54.8057 -45.2126 639.767 105.552 81.5268 85.1018 -1258.84 GPRESSAVG: 445300 718.731 -37.7213 45.1853 -51.6886 645.306 98 78.1374 96.0917 -1258.8 ENERGY: 445300 6265.0392 12230.1113 5003.9095 247.1629 -113506.5151 1237.6509 4.7061 0.0000 35023.3886 -53494.5467 306.8531 -88517.9353 -53301.2036 307.7845 -11636.1594 446.0249 455520.8235 33.2271 35.0799 SMD 445400 -7.63349 -13.481 1.87329 0 0 -329.778 PRESSURE: 445400 -11356.5 -156.496 116.937 -156.496 -11658.7 195.236 138.98 174.29 -13236.9 GPRESSURE: 445400 762.873 -122.707 231.652 82.397 520.918 121.184 111.007 116.66 -1340.57 PRESSAVG: 445400 564.867 -79.075 26.4594 -79.075 668.24 77.4139 51.1889 53.5948 -1369.86 GPRESSAVG: 445400 570.211 -80.004 31.5806 -85.1395 668.259 72.7743 49.0193 46.1577 -1369.45 ENERGY: 445400 6370.1540 12123.2835 4942.3418 240.6875 -113326.3975 1093.8055 3.4379 0.0000 35021.8541 -53530.8332 306.8397 -88552.6873 -53350.9387 307.2079 -12084.0360 -18.9248 455954.6870 -45.5862 -43.6614 SMD 445500 -7.44513 -13.1555 1.62153 0 0 -242.665 PRESSURE: 445500 -11868.2 -375.417 51.1456 -375.417 -11567.2 88.3107 69.2427 76.7291 -13132.2 GPRESSURE: 445500 572.811 -139.186 -8.83979 -37.1701 611.284 27.969 95.8473 116.213 -1182.44 PRESSAVG: 445500 585.117 38.1474 4.45826 38.1474 778.739 156.403 26.8855 137.238 -1284.32 GPRESSAVG: 445500 578.969 30.4852 -3.38941 49.6619 779.885 155.446 26.8707 127.3 -1281.49 ENERGY: 445500 6426.3729 12184.4405 4943.1571 233.7169 -113763.8125 1315.8581 2.7115 0.0000 35169.1702 -53488.3851 308.1304 -88657.5554 -53297.2340 307.6811 -12189.1907 0.5522 455896.5097 26.5106 25.7875 SMD 445600 -7.49582 -13.1447 1.86281 0 0 -326.832 PRESSURE: 445600 -11616.5 -406.496 72.1504 -406.496 -11942.9 297.964 82.4475 282.728 -13263.9 GPRESSURE: 445600 740.393 -279.067 163.623 -276.807 348.075 274.012 67.7029 285.052 -1296.83 PRESSAVG: 445600 498.241 -148.5 32.735 -148.5 754.95 109.886 48.5466 94.5492 -1262.92 GPRESSAVG: 445600 496.961 -145.007 29.1233 -147.865 759.171 125.315 57.7547 90.6634 -1256.1 ENERGY: 445600 6281.8027 12110.7405 4970.5405 259.4548 -113660.7745 1254.3882 2.2256 0.0000 35309.2321 -53472.3900 309.3575 -88781.6222 -53289.7804 308.0846 -12274.4345 -69.4550 455870.3118 -3.2421 0.0092 SMD 445700 -7.71362 -13.6315 1.67903 0 0 -263.337 PRESSURE: 445700 -11420.5 -35.4795 -205.404 -35.4795 -11854.8 93.5 -185.601 69.008 -13318.3 GPRESSURE: 445700 788.219 -29.119 78.8668 57.3259 573.088 113.75 123.189 88.5354 -1405.99 PRESSAVG: 445700 523.369 -73.83 130.163 -73.83 766.096 80.5963 146.154 58.9779 -1211.72 GPRESSAVG: 445700 525.753 -81.2447 133.255 -84.8192 758.434 77.5476 146.783 60.9837 -1213.79 ENERGY: 445700 6340.2594 12215.3445 5014.4815 235.5300 -113539.2936 1155.2879 2.2535 0.0000 35054.5009 -53521.6358 307.1257 -88576.1367 -53332.9699 308.0710 -12197.8704 -14.8939 456009.0798 25.9142 23.4657 SMD 445800 -7.48831 -13.3898 2.04644 0 0 -391.32 PRESSURE: 445800 -11613.3 -243.344 -100.149 -243.344 -12105.6 159.288 -78.521 144.431 -13730.5 GPRESSURE: 445800 653.317 -186.34 113.179 -123.581 146.654 17.7576 29.6618 8.16507 -1609.54 PRESSAVG: 445800 510.597 -25.4992 -5.27971 -25.4992 757.155 40.2701 17.6621 20.3399 -1339.54 GPRESSAVG: 445800 512.082 -9.87278 -3.99493 -19.1136 752.41 33.8504 10.2168 23.4799 -1339.93 ENERGY: 445800 6346.9737 12280.3509 4993.8054 241.9491 -113569.9361 1249.9133 2.1088 0.0000 34907.5144 -53547.3205 305.8379 -88454.8349 -53353.9753 306.9227 -12483.1186 -269.8563 456116.3418 -23.9283 -25.1449 SMD 445900 -7.48983 -13.4846 1.74023 0 0 -285.292 PRESSURE: 445900 -11587.5 100.167 367.663 100.167 -11504.8 313.159 385.497 288.607 -13681.3 GPRESSURE: 445900 582.937 9.64515 385.291 -39.7219 598.026 238.329 149.182 -85.3918 -1707.88 PRESSAVG: 445900 661.504 -0.755823 -7.2899 -0.755822 676.346 101.762 9.96084 80.474 -1287.72 GPRESSAVG: 445900 656.275 -18.5698 8.20703 -2.99202 688.439 106.179 8.13092 81.8402 -1292.68 ENERGY: 445900 6377.3765 12049.9684 5008.9668 240.9200 -113427.9187 1072.3917 1.9170 0.0000 35154.0793 -53522.2990 307.9982 -88676.3783 -53332.3116 307.5777 -12257.8611 -175.6397 456410.8500 16.7102 17.3438 SMD 446000 -7.29461 -13.3231 1.9816 0 0 -369.489 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 446000 -11803.3 -170.81 241.898 -170.81 -11775.8 263.807 259.967 231.548 -13970.4 GPRESSURE: 446000 349.834 -82.0201 257.303 -94.7475 299.545 200.924 278.201 74.3572 -1870.1 PRESSAVG: 446000 564.184 -87.6976 136.577 -87.6976 662.616 61.6587 149.442 35.3925 -1233.4 GPRESSAVG: 446000 565.829 -73.9159 126.74 -91.4612 659.652 61.8669 165.755 28.0632 -1234.59 TIMING: 446000 CPU: 10172.1, 0.022827/step Wall: 10172.1, 0.022827/step, 35.2171 hours remaining, 175.964844 MB of memory 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 6416.7460 12034.1160 5063.1923 254.7726 -113501.0965 1107.9248 2.3033 0.0000 35011.5431 -53610.4985 306.7494 -88622.0415 -53422.3242 307.2612 -12516.4973 -406.9081 455447.2935 -2.1986 -3.0370 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 -7.40461 -13.4823 1.68916 0 0 -268.245 PRESSURE: 446100 -11388.7 -303.342 120.768 -303.342 -11281.9 50.5311 138.08 17.6074 -13239.6 GPRESSURE: 446100 936.84 -167.75 -17.4051 83.0465 665.13 -97.3918 83.9409 -17.8688 -1008.69 PRESSAVG: 446100 594.892 23.604 52.1054 23.604 685.118 30.0332 65.987 -2.90828 -1333.55 GPRESSAVG: 446100 593.43 30.9649 61.5224 30.2264 688.236 20.7429 53.1705 1.36529 -1325.18 ENERGY: 446100 6302.9093 12050.7168 5038.5899 245.7607 -113761.8451 1309.7526 2.8211 0.0000 35290.3012 -53520.9935 309.1917 -88811.2947 -53328.9202 307.8379 -11970.0792 197.7590 453801.5009 -17.8473 -14.5053 SMD 446200 -7.25055 -13.06 1.56996 0 0 -227.182 PRESSURE: 446200 -11228.2 -111.196 210.341 -111.196 -11059.1 -56.298 230.062 -75.1323 -13371.5 GPRESSURE: 446200 1085.42 0.633804 285.417 152.568 1306.65 102.287 167.633 -12.5785 -887.066 PRESSAVG: 446200 539.628 -0.168478 86.5355 -0.168478 829.304 49.971 101.311 29.1372 -1281.2 GPRESSAVG: 446200 543.562 -14.6275 86.551 15.8105 835.97 50.6576 92.4304 30.2542 -1284.61 ENERGY: 446200 6320.1028 12226.9767 5036.3023 238.8499 -113873.8263 1506.3154 3.0280 0.0000 35116.7368 -53425.5145 307.6710 -88542.2512 -53240.0039 308.2477 -11886.2318 501.6707 453426.9368 29.2430 31.6396 SMD 446300 -7.42245 -12.9903 1.87811 0 0 -334.578 PRESSURE: 446300 -11915.8 67.7018 39.952 67.7018 -11851.5 176.947 55.1429 169.227 -13438.5 GPRESSURE: 446300 489.962 90.5174 186.903 150.711 540.959 266.042 93.9476 285.696 -1468.86 PRESSAVG: 446300 552.838 -55.3509 35.7305 -55.3509 727.604 53.6044 55.0372 39.1182 -1246.25 GPRESSAVG: 446300 546.861 -41.9338 25.0616 -68.6928 719.454 61.5843 62.1301 33.0319 -1250.32 ENERGY: 446300 6310.2982 12304.9690 5072.9463 240.1228 -113514.4422 1070.6269 2.1013 0.0000 35050.3426 -53463.0351 307.0893 -88513.3777 -53276.6101 308.2007 -12401.9336 -145.9782 455095.0885 11.3979 5.3319 SMD 446400 -7.54771 -13.4328 1.93427 0 0 -354.437 PRESSURE: 446400 -11748.3 164.94 205.768 164.94 -12244.9 -195.764 225.869 -202.929 -13543.4 GPRESSURE: 446400 459.933 130.821 66.4595 186.4 380.428 71.1573 60.8634 112.383 -1507.13 PRESSAVG: 446400 555.538 47.2964 106.087 47.2964 632.437 73.7994 122.148 67.0626 -1130.43 GPRESSAVG: 446400 556.749 51.0888 96.7435 44.726 630.987 60.8626 120.908 79.9456 -1128.75 ENERGY: 446400 6310.5313 12077.0104 5015.5352 243.6063 -113440.9443 978.7342 2.5614 0.0000 35413.2829 -53399.6827 310.2692 -88812.9656 -53211.0133 308.4236 -12512.1955 -222.2551 455055.5461 19.1814 19.6621 SMD 446500 -7.60182 -13.4771 2.24996 0 0 -464.453 PRESSURE: 446500 -11528.2 -332.743 -196.182 -332.743 -11433.2 177.674 -176.735 174.854 -12961 GPRESSURE: 446500 685.755 -12.2601 -43.2099 -284.869 951.794 136.183 -114.359 124.213 -942.947 PRESSAVG: 446500 603.21 67.1917 -5.40709 67.1917 630.555 95.6668 19.8447 84.8986 -1255.61 GPRESSAVG: 446500 601.204 51.7846 4.19047 83.7747 635.839 103.55 23.0988 85.5512 -1249 ENERGY: 446500 6395.0871 12165.5088 5035.9617 250.7961 -113653.4772 1345.7668 1.9363 0.0000 35055.6058 -53402.8147 307.1354 -88458.4205 -53223.5831 308.2443 -11974.1077 231.5341 454509.6811 -7.2832 -3.9869 SMD 446600 -7.54304 -13.5291 1.70827 0 0 -276.619 PRESSURE: 446600 -11225.6 -412.939 -148.362 -412.939 -10889.2 134.524 -124.032 117.818 -13300.2 GPRESSURE: 446600 1003.75 -169.823 -156.832 -35.9537 1081.99 26.427 -175.277 29.3385 -1218.35 PRESSAVG: 446600 498.538 -22.0299 -29.4995 -22.0299 724.931 101.717 -7.91615 94.4181 -1334.22 GPRESSAVG: 446600 509.683 -22.9586 -26.9815 -27.2467 710.412 103.707 -3.10805 85.8244 -1339.79 ENERGY: 446600 6261.1220 12148.1690 4990.3698 228.4193 -113599.6771 1317.8886 2.4098 0.0000 35326.7764 -53324.5222 309.5112 -88651.2987 -53139.7823 308.1678 -11805.0058 289.1314 454686.6241 -36.9166 -39.8974 SMD 446700 -7.55576 -13.3486 1.44205 0 0 -184.483 PRESSURE: 446700 -11727.2 -200.707 -2.78303 -200.707 -12017.7 259.553 21.3322 250.427 -13765 GPRESSURE: 446700 397.306 2.4859 34.496 175.658 271.382 168.16 40.7379 247.872 -1546.74 PRESSAVG: 446700 636.907 -41.6765 -7.74667 -41.6765 707.622 112.233 14.3952 99.9886 -1287.26 GPRESSAVG: 446700 635.427 -34.5671 -11.4522 -54.1122 713.588 108.531 1.09423 98.6656 -1291.14 ENERGY: 446700 6404.4391 12122.2733 5051.4255 231.6414 -113727.2849 1230.5717 2.1945 0.0000 35336.5201 -53348.2193 309.5966 -88684.7394 -53156.0144 308.1766 -12503.2729 -292.6829 455902.8911 19.0909 19.2923 SMD 446800 -7.06154 -13.0961 1.91316 0 0 -348.493 PRESSURE: 446800 -11337.7 123.848 49.6954 123.848 -11369.5 -63.4049 81.2717 -68.45 -13670.7 GPRESSURE: 446800 657.442 183.922 -40.3785 111.181 889.858 -151.632 35.3173 163.872 -1468.89 PRESSAVG: 446800 683.652 -29.0817 -91.2547 -29.0817 624.893 115.099 -64.2946 108.001 -1316.49 GPRESSAVG: 446800 685.478 -29.0738 -97.56 -30.3743 633.593 113.525 -57.5133 110.87 -1311.15 ENERGY: 446800 6324.9388 12182.0039 5066.2931 250.0462 -113693.9966 1355.9811 2.3944 0.0000 35174.9119 -53337.4272 308.1807 -88512.3391 -53153.2840 308.5855 -12125.9807 26.1373 455917.2929 -2.6474 2.6405 SMD 446900 -7.43852 -13.3913 1.61687 0 0 -245.911 PRESSURE: 446900 -11507.1 32.9551 150.922 32.9551 -11800.4 234.706 170.275 243.561 -13404.4 GPRESSURE: 446900 725.85 25.9935 -1.79466 -55.305 772.962 169.636 231.896 45.1402 -1145.08 PRESSAVG: 446900 625.458 -12.2102 -2.61807 -12.2102 711.987 171.599 17.0544 179.466 -1291.79 GPRESSAVG: 446900 608.634 -14.9819 13.4421 -2.90344 718.116 168.366 17.7675 178.041 -1287.12 ENERGY: 446900 6408.2450 12118.1747 5088.7354 249.1635 -113370.3633 1077.6814 1.7979 0.0000 35127.5183 -53299.0471 307.7655 -88426.5654 -53106.7382 308.0929 -12237.3167 117.9103 456155.3696 15.2171 13.2111 SMD 447000 -7.67911 -13.5444 1.73799 0 0 -288.334 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 447000 -11594.5 213.906 73.9027 213.906 -11306 278.344 88.0616 296.329 -13198.5 GPRESSURE: 447000 782.725 216.329 13.9524 193.231 1204.16 -22.5931 170.011 205.729 -928.899 PRESSAVG: 447000 610.196 133.882 -56.832 133.882 666.658 89.9822 -36.1275 101.511 -1266.96 GPRESSAVG: 447000 619.269 137.913 -62.7734 131.167 662.472 92.6369 -44.5294 99.2236 -1274.96 TIMING: 447000 CPU: 10195.1, 0.02293/step Wall: 10195.1, 0.02293/step, 35.3695 hours remaining, 175.964844 MB of memory 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 6416.5900 12227.8452 5065.5685 244.3720 -113650.3328 1292.2179 1.8526 0.0000 35110.8576 -53291.0290 307.6195 -88401.8866 -53105.9736 308.2498 -12032.9954 352.6634 455202.4619 3.2989 2.2595 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 -7.54759 -13.5288 1.80018 0 0 -310.285 PRESSURE: 447100 -11600.5 -101.818 18.669 -101.818 -12311.3 402.902 40.5506 406.795 -13665.4 GPRESSURE: 447100 238.28 -42.5218 50.4351 -198.688 186.058 43.4808 62.3967 -39.6345 -1680.77 PRESSAVG: 447100 511.085 15.6791 -6.30479 15.6791 668.902 67.4092 11.2226 77.3083 -1200.68 GPRESSAVG: 447100 517.966 12.6682 -7.3505 10.4394 661.212 64.9197 16.856 86.7125 -1209.07 ENERGY: 447100 6462.9180 12143.8935 5077.6894 251.6867 -113210.4889 1023.5584 2.4814 0.0000 34924.9955 -53323.2660 305.9911 -88248.2614 -53135.9255 308.2168 -12525.7355 -418.8112 456957.2004 -6.8992 -9.9636 SMD 447200 -7.66948 -13.5809 1.76453 0 0 -298.25 PRESSURE: 447200 -11628.2 -159.131 -324.958 -159.131 -11849.2 231.863 -314.308 246.784 -13223.9 GPRESSURE: 447200 526.355 39.9975 -268.851 -74.1782 424.113 117.252 -249.962 151.678 -1119.46 PRESSAVG: 447200 554.719 38.8995 -94.2506 38.8995 621.209 115.849 -83.406 128.781 -1207.03 GPRESSAVG: 447200 551.811 41.7219 -93.8889 52.7289 629.466 121.06 -64.8084 120.516 -1209.15 ENERGY: 447200 6417.7956 12179.4203 5021.7110 234.0735 -113425.5116 1198.4025 2.2685 0.0000 35035.2227 -53336.6175 306.9568 -88371.8403 -53150.2836 307.9165 -12233.7440 -56.3325 456404.6216 -10.3675 -9.2906 SMD 447300 -7.43899 -13.3269 1.57507 0 0 -232.779 PRESSURE: 447300 -11922.4 85.941 -87.5366 85.941 -11786.1 366.009 -74.4719 384.425 -13063.9 GPRESSURE: 447300 373.219 -14.9111 -197.936 224.574 681.785 378.466 -163.721 282.525 -1112.41 PRESSAVG: 447300 564.19 -62.9323 -8.48895 -62.9323 614.665 177.168 6.87045 188.959 -1090.84 GPRESSAVG: 447300 554.432 -65.7604 -20.7073 -67.4135 612.032 167.371 -2.2081 188.524 -1083.26 ENERGY: 447300 6334.3287 12211.8791 5062.1025 231.6662 -113585.6434 1275.1929 2.1099 0.0000 35120.5411 -53347.8230 307.7043 -88468.3641 -53159.4450 308.1847 -12257.4510 -19.1365 455848.4544 29.3385 27.7336 SMD 447400 -7.47037 -13.1109 1.48769 0 0 -202.771 PRESSURE: 447400 -12053.1 -176.383 -183.128 -176.383 -11846.9 274.67 -168.706 295.435 -13103.5 GPRESSURE: 447400 504.817 -23.1732 -15.7692 69.0435 624.256 86.3305 7.29274 -75.0253 -1035.32 PRESSAVG: 447400 530.735 23.7548 -11.0276 23.7548 714.871 132.706 4.01829 151.284 -1204.68 GPRESSAVG: 447400 533.582 28.8467 3.17244 15.3782 712.196 139.339 0.91266 161.153 -1203.88 ENERGY: 447400 6325.2380 12200.4974 5020.2261 243.0952 -113615.3644 1375.0933 1.8550 0.0000 35022.9237 -53426.4358 306.8491 -88449.3595 -53254.5449 308.2762 -12334.4684 31.2516 455059.4432 13.6404 13.9646 SMD 447500 -7.50866 -13.3816 2.05398 0 0 -399.843 PRESSURE: 447500 -12521.9 -73.7053 254.214 -73.7053 -12020.1 155.36 267.071 180.421 -13191.2 GPRESSURE: 447500 -181.896 59.1023 179.764 -50.3004 389.214 87.4773 236.775 55.4318 -1180.76 PRESSAVG: 447500 530.566 48.2776 5.16985 48.2776 650.584 69.0556 16.4362 94.6931 -1214.8 GPRESSAVG: 447500 533.26 44.3171 -1.45806 54.7258 648.443 67.0495 24.5036 91.0326 -1218.83 ENERGY: 447500 6341.7451 12204.0977 5039.9371 249.2291 -113405.4490 1088.8033 2.0355 0.0000 35038.3562 -53441.2451 306.9843 -88479.6013 -53261.0085 307.8411 -12577.7162 -324.4801 456143.1377 -11.2179 -12.3743 SMD 447600 -7.46735 -13.2924 1.92989 0 0 -357.084 PRESSURE: 447600 -12048.4 -78.0515 15.1809 -78.0515 -11701.1 87.9016 24.3917 109.185 -13023.1 GPRESSURE: 447600 679.639 -94.8556 187.117 -64.6494 737.471 351.808 -40.9107 185.75 -990.862 PRESSAVG: 447600 515.969 19.0427 151.098 19.0427 602.152 68.1179 165.231 87.0997 -1141.12 GPRESSAVG: 447600 500.342 23.9523 156.322 20.7674 614.006 63.5487 151.257 89.4348 -1136.97 ENERGY: 447600 6360.1862 12204.7654 5063.8021 251.4816 -113655.8059 1290.8399 1.5189 0.0000 35047.8390 -53435.3729 307.0674 -88483.2118 -53254.9504 307.3883 -12257.5222 142.0825 453833.5482 -7.6675 -7.5423 SMD 447700 -7.52985 -13.3463 2.17464 0 0 -442.455 PRESSURE: 447700 -11785.6 211.83 -47.1278 211.83 -11688.5 -274.752 -33.4802 -265.265 -12852.9 GPRESSURE: 447700 785.698 171.088 -18.8028 153.442 691.064 -49.3822 148.18 48.7389 -826.453 PRESSAVG: 447700 511.765 77.5911 -30.0459 77.5911 609.393 82.6953 -16.5188 95.87 -1091.98 GPRESSAVG: 447700 522.697 56.1654 -34.4336 76.7431 596.091 86.2172 -11.3785 96.0573 -1093.01 ENERGY: 447700 6363.5828 12187.6008 5041.7538 244.6023 -113717.0504 1346.3420 1.1936 0.0000 35058.5382 -53473.4369 307.1611 -88531.9751 -53291.2994 308.4790 -12108.9899 216.7698 454047.3217 9.7257 8.5920 SMD 447800 -7.38462 -13.1476 1.73588 0 0 -290.382 PRESSURE: 447800 -12253.2 -13.0774 -325.925 -13.0774 -11481.6 172.803 -314.439 182.475 -13798.5 GPRESSURE: 447800 207.385 -72.3649 -149.097 -220.096 523.715 178.143 -250.401 92.4899 -1680.07 PRESSAVG: 447800 503.238 45.523 -22.081 45.523 657.886 67.6085 -8.87265 79.0895 -1233.1 GPRESSAVG: 447800 499.513 64.159 -22.8086 38.4473 659.924 68.8626 -12.8225 78.2411 -1227.24 ENERGY: 447800 6338.3594 12204.7991 5005.0552 223.9948 -113616.5150 1073.9897 1.0823 0.0000 35264.8725 -53504.3620 308.9689 -88769.2345 -53307.5829 308.0485 -12511.1127 -316.3236 455798.4234 -23.9933 -22.6009 SMD 447900 -7.38244 -13.2597 1.65009 0 0 -260.924 PRESSURE: 447900 -11633.7 -117.567 34.1885 -117.567 -11648.5 235.28 53.4808 254.632 -13741.2 GPRESSURE: 447900 619.03 -84.9404 28.1742 -195.325 650.034 79.4916 -114.918 159.963 -1416.22 PRESSAVG: 447900 458.428 -61.2928 -86.4207 -61.2928 765.185 47.3414 -67.493 58.879 -1249.53 GPRESSAVG: 447900 464.57 -59.2791 -83.1177 -65.2967 766.957 48.5543 -66.0095 58.136 -1256.45 ENERGY: 447900 6288.3772 12222.3286 5097.6479 248.3551 -113523.6764 1045.7123 2.5992 0.0000 34981.9746 -53636.6816 306.4903 -88618.6562 -53457.3792 307.4707 -12341.1110 -49.0514 454918.7771 -8.6393 -8.3069 SMD 448000 -8.05864 -13.1962 2.03927 0 0 -396.472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 448000 -11535.6 36.5659 -14.0261 36.5659 -11565.1 166.008 -6.80054 190.508 -13452.4 GPRESSURE: 448000 753.488 126.544 117.347 42.423 599.902 89.9686 -51.0133 264.352 -1109.62 PRESSAVG: 448000 681.878 -89.663 34.3825 -89.663 620.391 111.132 48.3129 133.714 -1282.45 GPRESSAVG: 448000 670.744 -88.0792 29.7438 -84.0061 630.723 101.251 52.0502 137.463 -1281.18 TIMING: 448000 CPU: 10218, 0.0229012/step Wall: 10218, 0.0229012/step, 35.3187 hours remaining, 175.964844 MB of memory 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 6349.7128 12164.3752 5026.5335 235.2339 -113632.9507 1194.2551 1.1296 0.0000 35041.6231 -53620.0875 307.0129 -88661.7106 -53440.4460 307.5367 -12184.3708 81.2561 454814.2501 6.6069 6.7630 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 -7.46418 -13.5779 1.82459 0 0 -322.24 PRESSURE: 448100 -12396 164.006 -484.547 164.006 -11452.2 238.24 -470.454 243.063 -13602 GPRESSURE: 448100 82.1515 84.0133 -72.4968 147.464 840.009 76.355 -217.906 73.0214 -1233.31 PRESSAVG: 448100 595.335 -21.9161 -76.4838 -21.9161 681.254 148.593 -64.8101 164.038 -1279.64 GPRESSAVG: 448100 607.416 -32.8757 -66.5393 -21.4486 680.695 155.974 -64.2403 163.424 -1286.55 ENERGY: 448100 6351.1392 12194.6955 4997.3169 243.2896 -113558.7663 1060.6479 1.0084 0.0000 35085.9304 -53624.7383 307.4011 -88710.6687 -53434.9379 308.1908 -12483.4174 -103.7171 454527.1153 -1.0157 0.5189 SMD 448200 -7.89259 -13.465 2.19132 0 0 -449.987 PRESSURE: 448200 -11795.4 -218.339 -423.61 -218.339 -11486 197.155 -413.293 215.599 -13827.9 GPRESSURE: 448200 425.369 -30.5158 -81.5482 -84.7975 748.549 142.754 -61.1549 191.903 -1681.74 PRESSAVG: 448200 627.724 -80.5986 -86.7542 -80.5986 776.888 99.0635 -82.3589 112.013 -1331.31 GPRESSAVG: 448200 630.43 -71.2536 -93.3011 -86.2905 765.364 99.2263 -88.4932 110.072 -1320.99 ENERGY: 448200 6365.9437 12068.2532 5011.9957 256.0855 -113406.6200 1177.7575 1.1382 0.0000 34979.5227 -53545.9234 306.4688 -88525.4462 -53367.0124 307.4856 -12369.7507 -169.2732 455502.1293 24.4335 24.9351 LDB: ============= START OF LOAD BALANCING ============== 10231.2 LDB: ============== END OF LOAD BALANCING =============== 10231.2 SMD 448300 -7.63389 -13.4833 1.99036 0 0 -380.522 PRESSURE: 448300 -11250 96.197 -503.66 96.197 -10938.8 367.971 -497.402 385.933 -13490.9 GPRESSURE: 448300 1007.17 224.232 -86.5288 277.453 1217.84 300.724 -265.182 378.186 -1111.52 PRESSAVG: 448300 688.043 -63.7141 -68.5244 -63.7141 767.312 121.435 -57.7196 136.707 -1407.9 GPRESSAVG: 448300 679.24 -59.1028 -69.348 -57.3716 770.614 130.285 -45.0856 136.828 -1409.97 ENERGY: 448300 6322.2701 12241.6750 5019.4480 236.0130 -113645.4907 1382.7960 1.3804 0.0000 35038.4976 -53403.4104 306.9855 -88441.9080 -53218.2261 308.3946 -11893.2104 371.1636 454466.3453 15.8174 13.2936 LDB: ============= START OF LOAD BALANCING ============== 10233.5 LDB: TIME 10233.5 LOAD: AVG 1.55205 MAX 1.61074 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27217 LDB: TIME 10233.5 LOAD: AVG 1.55205 MAX 1.61074 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27217 LDB: ============== END OF LOAD BALANCING =============== 10233.5 SMD 448400 -8.19892 -13.4524 1.84715 0 0 -331.119 PRESSURE: 448400 -11310.5 -127.256 -149.443 -127.256 -11223.8 115.263 -150.809 131.519 -12987 GPRESSURE: 448400 1057.99 -164.071 -39.1353 -47.246 1011.47 79.6924 158.974 104.757 -637.055 PRESSAVG: 448400 569.328 -58.7911 -30.7732 -58.7911 674.411 95.7683 -27.4479 111.778 -1295.2 GPRESSAVG: 448400 572.828 -71.6991 -22.7879 -60.0381 668.141 88.7744 -34.1683 123.615 -1296.98 ENERGY: 448400 6263.2750 12154.2016 4921.9839 249.0402 -113648.4105 1405.7696 1.1079 0.0000 35151.0252 -53502.0071 307.9714 -88653.0322 -53319.1772 308.2069 -11840.4312 477.4683 454233.7076 -17.1523 -18.6701 SMD 448500 -8.04644 -13.3395 2.07747 0 0 -411.48 PRESSURE: 448500 -11946.8 -153.946 147.77 -153.946 -11339.4 205.266 154.824 222.213 -13574.1 GPRESSURE: 448500 402.386 -282.776 4.98315 -200.689 525.211 156.738 -76.3906 291.085 -1409.47 PRESSAVG: 448500 545.763 -50.9543 7.23793 -50.9543 581.755 56.5824 11.1219 72.5241 -1290.7 GPRESSAVG: 448500 541.28 -46.4559 -3.77667 -53.8147 587.094 59.7204 -1.05325 69.1133 -1295.17 ENERGY: 448500 6342.6912 12077.1815 5019.0641 240.2270 -113180.8372 994.0740 1.3348 0.0000 34980.8709 -53525.3938 306.4806 -88506.2647 -53339.6725 307.0560 -12286.7339 -160.6242 456669.6440 -54.3946 -55.5988 SMD 448600 -7.28064 -13.5123 1.29396 0 0 -139.64 PRESSURE: 448600 -12051.3 60.0109 -120.235 60.0109 -11194.1 138.282 -110.758 140.647 -13671.2 GPRESSURE: 448600 244.357 13.2801 -227.194 68.6398 851.957 255.473 -25.9343 131.642 -1480.88 PRESSAVG: 448600 627.166 -34.7636 -23.4903 -34.7636 792.74 -3.69393 -20.3647 5.54712 -1372.12 GPRESSAVG: 448600 632.499 -25.1128 -15.6378 -32.5983 792.915 -5.71693 -6.30594 5.7724 -1375.73 ENERGY: 448600 6348.2557 12114.6460 4951.6649 252.6296 -113311.4635 1090.4498 2.9339 0.0000 35029.8994 -53520.9843 306.9102 -88550.8836 -53333.4117 307.0024 -12305.5481 -128.1882 455674.2707 15.9305 16.5612 SMD 448700 -7.92015 -13.4873 1.63867 0 0 -259.738 PRESSURE: 448700 -11859.1 -92.3616 -378.896 -92.3616 -11039.7 55.2721 -376.216 65.4526 -13639 GPRESSURE: 448700 463.706 -171.3 -171.777 -12.4899 703.448 185.7 -325.278 237.579 -1609.59 PRESSAVG: 448700 532.912 31.108 -51.9873 31.108 812.288 37.7744 -48.2711 49.3632 -1375.12 GPRESSAVG: 448700 528.396 21.6773 -58.75 33.8425 817.3 43.7071 -38.1053 44.0898 -1364.18 ENERGY: 448700 6319.6642 12109.1898 5007.4232 253.2459 -113333.1155 1023.4003 2.0043 0.0000 35059.0517 -53559.1363 307.1656 -88618.1880 -53370.3971 307.4756 -12179.2830 -147.4797 455674.6500 -9.9719 -6.1620 SMD 448800 -7.7453 -13.368 1.415 0 0 -182.382 PRESSURE: 448800 -11580.7 341.527 -100.922 341.527 -11222.3 -228.022 -99.7098 -218.552 -13343.9 GPRESSURE: 448800 507.128 282.152 -82.8981 303.84 581.523 -216.165 13.0845 -264.644 -1343.03 PRESSAVG: 448800 497.485 9.39019 94.1795 9.39019 858.289 -51.1573 94.9115 -43.0541 -1297.23 GPRESSAVG: 448800 497.183 7.62543 91.4486 6.8533 860.075 -50.1821 93.3996 -37.8243 -1303.3 ENERGY: 448800 6358.4523 12065.4459 4981.1757 243.9574 -113521.4816 1132.2843 0.6794 0.0000 35178.8132 -53560.6734 308.2149 -88739.4866 -53374.1892 306.9695 -12048.9885 -84.7925 454891.2584 19.5148 17.9845 SMD 448900 -7.94084 -13.4915 1.73128 0 0 -292.603 PRESSURE: 448900 -11703.8 -91.9575 -51.5237 -91.9575 -11521.4 -176.079 -53.1252 -163.673 -13611.7 GPRESSURE: 448900 724.289 -70.674 149.299 -24.9785 643.486 -24.1533 45.4302 -62.3258 -1431.32 PRESSAVG: 448900 477.999 -23.9995 74.6744 -23.9995 760.914 -21.6984 76.172 -8.69756 -1308.06 GPRESSAVG: 448900 486.234 -14.8801 76.7453 -30.2954 761.498 -30.6248 70.585 -10.2628 -1304.75 ENERGY: 448900 6373.7138 12162.0887 5038.6721 232.0713 -113596.5003 1233.4784 1.0200 0.0000 34938.0291 -53617.4268 306.1053 -88555.4560 -53442.2846 306.7297 -12278.9591 -21.1822 454135.2309 -23.0480 -19.0067 SMD 449000 -7.68068 -13.4432 1.85611 0 0 -336.318 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 449000 -11447.1 -36.1811 33.0941 -36.1811 -10915.4 -153.29 32.1059 -134.496 -13243 GPRESSURE: 449000 881.013 -57.0481 206.911 -18.2381 975.334 78.8608 23.7057 99.6436 -1169.17 PRESSAVG: 449000 581.413 13.0064 76.6116 13.0064 820.283 -15.8269 76.272 2.47329 -1382.45 GPRESSAVG: 449000 578.267 -8.43535 77.7462 23.0569 815.365 -10.6496 62.3271 -1.3516 -1382.2 TIMING: 449000 CPU: 10240.8, 0.0228737/step Wall: 10240.8, 0.0228737/step, 35.2699 hours remaining, 175.964844 MB of memory 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 6290.1552 12211.6286 5015.7588 238.8125 -113366.4518 1124.1606 1.8052 0.0000 35039.2524 -53444.8784 306.9921 -88484.1309 -53253.0631 306.5716 -11868.5167 229.0575 455200.5635 6.4138 3.8119 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 -7.58244 -13.3264 2.44199 0 0 -540.196 PRESSURE: 449100 -11352.4 -133.465 23.6609 -133.465 -11425.1 176.792 28.0218 182.183 -13464 GPRESSURE: 449100 1029.86 -43.7475 179.442 -222.545 857.558 16.6221 -86.1072 135.356 -1177.71 PRESSAVG: 449100 666.221 -68.3734 -2.15754 -68.3734 774.848 104.471 2.32135 115.815 -1379.73 GPRESSAVG: 449100 666.634 -54.6278 -2.9566 -79.7347 771.941 107.446 14.6103 116.108 -1382.76 ENERGY: 449100 6454.8569 12228.6936 5027.3608 246.8533 -113666.6358 1356.2590 1.6647 0.0000 35005.4067 -53345.5409 306.6956 -88350.9476 -53166.1856 307.4366 -12080.5203 236.5670 454710.3179 20.4450 18.6036 SMD 449200 -8.01302 -13.4502 1.84603 0 0 -333.511 PRESSURE: 449200 -12137.2 -3.60413 444.188 -3.60413 -11355.5 117.935 453.88 119.182 -13622.5 GPRESSURE: 449200 250.468 111.564 395.254 -17.5568 1029.58 175.431 248.44 176.173 -1115.73 PRESSAVG: 449200 417.258 -53.7126 34.7666 -53.7126 770.062 136.949 40.5435 140.785 -1203.79 GPRESSAVG: 449200 417.599 -49.0751 34.0266 -50.6894 773.796 130.408 42.2839 133.627 -1204.37 ENERGY: 449200 6369.6904 12227.7502 4967.8464 232.7919 -113401.7454 1219.7023 1.0472 0.0000 34984.6531 -53398.2639 306.5138 -88382.9170 -53210.1043 307.7299 -12371.7088 54.7720 455733.0852 -5.4896 -4.3237 SMD 449300 -7.76407 -13.56 1.87645 0 0 -344.425 PRESSURE: 449300 -11422.9 -138.411 400.417 -138.411 -12046.7 147.906 403.946 147.243 -13480.8 GPRESSURE: 449300 736.694 -201.818 222.717 -282.228 417.822 47.8814 114.294 111.668 -1169.43 PRESSAVG: 449300 512.253 38.0024 67.3837 38.0024 710.51 18.5692 75.586 17.5739 -1157.51 GPRESSAVG: 449300 510.916 25.4102 66.7465 53.296 706.829 9.93022 62.0231 31.8822 -1160.68 ENERGY: 449300 6242.9950 12260.5417 5019.2323 247.4222 -113296.0036 992.0250 1.2236 0.0000 35160.8572 -53371.7066 308.0576 -88532.5638 -53173.8880 306.8532 -12316.8033 -4.9711 456002.1465 21.7506 19.0231 SMD 449400 -8.08896 -13.5319 2.2594 0 0 -477.808 PRESSURE: 449400 -11564.9 -16.5581 157.112 -16.5581 -10900.4 77.5269 158.651 73.5376 -13448.2 GPRESSURE: 449400 753.077 -20.4043 -35.2488 108.717 809.54 -6.58828 78.299 48.8244 -1122.26 PRESSAVG: 449400 480.486 -103.69 106.439 -103.69 635.875 -57.6838 107.65 -57.5617 -1066.38 GPRESSAVG: 449400 477.777 -90.7347 114.771 -117.938 635.978 -51.1749 109.45 -74.1997 -1069.58 ENERGY: 449400 6294.3221 12222.5176 5026.0646 262.5429 -113420.1720 1190.8804 1.4686 0.0000 35152.5782 -53269.7975 307.9850 -88422.3757 -53078.3446 308.0119 -11971.1892 146.7870 455045.3128 16.6620 14.7256 SMD 449500 -7.6791 -13.5778 1.71176 0 0 -287.908 PRESSURE: 449500 -11618.9 73.438 -103.871 73.438 -12239.4 -133.909 -102.562 -139.675 -14037 GPRESSURE: 449500 438.053 -264.473 -129.538 -93.9808 -76.523 -100.806 -75.7332 -163.026 -1769.64 PRESSAVG: 449500 408.337 -106.34 0.243438 -106.34 765.459 20.4294 -0.373739 12.1629 -1271.66 GPRESSAVG: 449500 409.598 -113.481 -2.98864 -90.3077 770.785 24.7275 6.88854 25.4557 -1266.2 ENERGY: 449500 6342.0075 12300.7345 5021.3989 241.4085 -113190.3831 918.3756 2.1913 0.0000 35186.4096 -53177.8572 308.2814 -88364.2668 -52989.7066 308.0389 -12631.7756 -469.3691 456404.1256 -32.6204 -28.6067 SMD 449600 -7.80707 -13.5917 2.2063 0 0 -460.055 PRESSURE: 449600 -12279.9 204.425 -49.1934 204.425 -11325.2 -209.214 -47.9489 -213.486 -12940.1 GPRESSURE: 449600 178.948 128.105 -63.0875 95.3706 1073.51 -234.158 -121.794 -219.552 -893.527 PRESSAVG: 449600 398.601 -44.7154 56.7311 -44.7154 746.635 10.8718 58.0827 6.94204 -1119.78 GPRESSAVG: 449600 408.064 -42.5829 61.2834 -58.1758 742.758 3.6764 54.5094 5.42891 -1122.4 ENERGY: 449600 6346.3877 12141.4665 5015.9250 237.3368 -113414.3423 1181.3681 2.6848 0.0000 35241.3485 -53247.8248 308.7628 -88489.1733 -53067.0714 308.8901 -12181.7336 119.6420 454790.1906 8.4858 9.4729 SMD 449700 -7.4524 -13.1993 1.58733 0 0 -245.377 PRESSURE: 449700 -12264.8 -172.841 239.754 -172.841 -11135.9 -149.632 246.416 -152.023 -13231 GPRESSURE: 449700 156.651 -114.839 119.353 -10.3025 824.841 -133.553 273.682 -154.534 -1482.22 PRESSAVG: 449700 437.187 4.38775 70.0561 4.38775 810.674 -2.65766 72.9445 -8.84397 -1234.74 GPRESSAVG: 449700 426.819 7.83303 73.7609 -5.76976 807.493 -4.86122 80.8469 -5.05449 -1236.37 ENERGY: 449700 6288.5935 12246.6822 5024.0661 248.9755 -113165.7103 906.2265 1.7083 0.0000 35259.4741 -53189.9842 308.9216 -88449.4583 -53007.5412 308.6147 -12210.5690 -166.9096 455317.4869 4.3739 -0.6864 SMD 449800 -7.69071 -13.5052 1.83989 0 0 -333.461 PRESSURE: 449800 -12187.8 -163.113 41.5956 -163.113 -11465.6 -122.028 53.8554 -121.408 -13292.7 GPRESSURE: 449800 429.939 161.75 33.2771 123.287 748.251 -34.4699 11.5264 -152.84 -1132.25 PRESSAVG: 449800 438.591 -49.7259 57.4635 -49.7259 756.074 -63.705 62.8211 -59.1756 -1243.94 GPRESSAVG: 449800 446.214 -40.7176 53.8299 -42.7379 763.88 -50.7576 52.9204 -63.8264 -1243.07 ENERGY: 449800 6383.5536 12252.2731 5000.1035 262.2830 -113444.3029 1096.7724 1.6705 0.0000 35187.8312 -53259.8156 308.2939 -88447.6468 -53078.5722 308.8478 -12315.3878 15.3124 454557.7055 -16.4246 -10.9926 SMD 449900 -8.04885 -12.9375 1.7024 0 0 -286.044 PRESSURE: 449900 -12126.9 300.019 -144.632 300.019 -10890.7 -322.609 -140.79 -313.859 -12858.5 GPRESSURE: 449900 491.456 97.0833 -288.671 140.773 1259.57 -69.0543 -153.796 -137.771 -773.313 PRESSAVG: 449900 494.191 -30.7346 49.1383 -30.7346 869.093 -101.892 56.4652 -97.3165 -1327.84 GPRESSAVG: 449900 493.866 -44.3306 45.3987 -19.0752 863.354 -98.8971 60.0967 -96.0581 -1325.78 ENERGY: 449900 6336.8028 12312.2567 5007.7794 248.8563 -113516.4672 1338.3581 1.7850 0.0000 35119.2823 -53151.3465 307.6933 -88270.6289 -52971.7663 308.1063 -11958.7096 325.9050 454194.3559 11.8154 10.4804 SMDTITLE: TS CURRENT_POSITION FORCE SMD 450000 -8.10416 -13.4623 1.96054 0 0 -376.068 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 450000 -12000.6 432.994 189.605 432.994 -11182.9 -173.437 185.91 -160.445 -13133.8 GPRESSURE: 450000 712.68 212.365 68.2994 97.526 1090.59 -49.6837 -38.5325 36.1081 -849.658 PRESSAVG: 450000 460.463 91.5319 145.71 91.5319 793.123 -51.8228 145.698 -40.0564 -1221.88 GPRESSAVG: 450000 456.474 93.7804 137.95 81.1484 786.037 -55.8522 145.791 -43.4668 -1223.84 TIMING: 450000 CPU: 10263.7, 0.0228296/step Wall: 10263.7, 0.0228296/step, 35.1956 hours remaining, 175.964844 MB of memory 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 6391.3582 12197.5292 5015.6188 258.5341 -113593.8435 1268.3047 2.3986 0.0000 35375.7817 -53084.3182 309.9406 -88460.0999 -52902.6841 308.6442 -12105.7397 317.8716 453468.2484 10.5671 6.2234 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 -7.97173 -12.9922 2.18827 0 0 -455.529 PRESSURE: 450100 -11846 214.199 152.536 214.199 -11449.4 340.966 155.404 343.133 -12889.8 GPRESSURE: 450100 482.046 248.926 93.9649 116.126 565.181 305.298 28.7552 229.539 -993.429 PRESSAVG: 450100 471.352 -40.1032 98.9938 -40.1032 746.63 99.7669 100.38 110.338 -1238.13 GPRESSAVG: 450100 467.73 -26.3476 110.874 -45.0119 759.788 93.2637 101.087 101.059 -1235.43 ENERGY: 450100 6252.3306 12278.2139 5042.0061 275.6825 -112997.7726 947.3263 1.1714 0.0000 35169.4841 -53031.5577 308.1331 -88201.0417 -52841.2715 308.9574 -12061.7335 17.9327 454033.3754 -6.7146 -2.6388 SMD 450200 -8.28195 -13.2093 1.90446 0 0 -357.282 PRESSURE: 450200 -11444.3 -77.1714 95.4363 -77.1714 -10475.6 -131.333 97.0456 -130.1 -12872.2 GPRESSURE: 450200 988.079 42.8427 169.45 27.835 987.459 72.7707 54.347 41.7586 -969.611 PRESSAVG: 450200 528.972 -86.9771 86.8809 -86.9771 712.394 -38.715 88.3729 -36.6117 -1195.96 GPRESSAVG: 450200 537.52 -94.2915 82.6674 -68.6093 707.344 -39.3162 93.6098 -36.2645 -1203.98 ENERGY: 450200 6296.6693 12181.5942 5044.1975 234.1544 -113389.2475 1246.9944 0.9395 0.0000 35264.9730 -53119.7254 308.9698 -88384.6984 -52937.0031 308.9812 -11597.3411 335.3091 453106.8220 15.1353 13.6292 SMD 450300 -8.18065 -13.2671 2.11288 0 0 -430.035 PRESSURE: 450300 -11949.6 -44.2045 156.529 -44.2045 -11488.5 219.492 164.703 223.145 -13516.8 GPRESSURE: 450300 532.387 -23.0978 99.7575 14.9838 467.245 108.269 176.429 27.6687 -1364.94 PRESSAVG: 450300 495.228 -4.34265 64.1985 -4.34265 679.473 -31.501 68.1924 -29.5175 -1176.28 GPRESSAVG: 450300 494.15 -3.83856 72.191 -9.90607 681.367 -35.5531 60.4066 -9.40265 -1165.74 ENERGY: 450300 6243.0757 12211.8312 5062.3668 257.0240 -113404.5341 1105.9190 1.4891 0.0000 35358.1916 -53164.6366 309.7865 -88522.8282 -52971.4570 308.5893 -12318.3158 -121.7708 454360.5685 -0.5252 3.2591 SMD 450400 -8.22142 -13.1804 1.67965 0 0 -279.877 PRESSURE: 450400 -12085.7 -472.775 174.814 -472.775 -11361.5 207.972 180.744 213.576 -14018.4 GPRESSURE: 450400 87.5817 -215.935 324.152 -154.702 738.613 184.142 63.2566 -53.4631 -1758.05 PRESSAVG: 450400 591.424 -8.50182 78.4553 -8.50182 741.463 57.7321 83.178 63.4129 -1236.44 GPRESSAVG: 450400 589.514 -4.17121 66.991 -13.0706 749.535 74.4858 86.1921 53.7222 -1239.88 ENERGY: 450400 6352.3845 12333.9784 5037.4849 260.8106 -113336.9070 1025.7320 1.3920 0.0000 35167.5324 -53157.5922 308.1160 -88325.1246 -52973.3119 309.5101 -12488.5478 -310.6170 455012.3370 32.1473 33.0575 SMD 450500 -8.02934 -13.5695 1.83227 0 0 -333.247 PRESSURE: 450500 -11834.5 40.4564 123.973 40.4564 -10747.1 133.284 126.674 142.452 -13730.9 GPRESSURE: 450500 375.196 -44.1434 104.347 130.097 1073.82 173.847 185.127 46.2266 -1546.17 PRESSAVG: 450500 411.883 -26.1404 -7.99763 -26.1404 905.423 15.8853 -2.09585 23.0099 -1281.45 GPRESSAVG: 450500 413.043 -36.6307 -1.81138 -30.2196 890.121 5.87895 -6.61668 17.9588 -1278.83 ENERGY: 450500 6291.5304 12144.1544 5049.9163 260.6650 -113173.3197 1172.1031 1.6410 0.0000 35086.8546 -53166.4548 307.4092 -88253.3094 -52978.6647 308.9441 -12104.1842 -32.3842 454392.5915 11.9512 8.1124 SMD 450600 -8.21893 -13.6611 1.97686 0 0 -383.824 PRESSURE: 450600 -11540.5 34.9533 118.958 34.9533 -11708.3 -95.2933 120.57 -86.0301 -13436.8 GPRESSURE: 450600 761.261 -31.5148 70.7295 9.01857 735.02 -152.505 -98.1567 43.9901 -1470.18 PRESSAVG: 450600 402.253 -51.5623 62.0031 -51.5623 798.222 48.6926 62.59 56.9043 -1268.09 GPRESSAVG: 450600 395.22 -42.2819 54.2085 -57.5743 805.514 43.5703 58.2525 59.1432 -1273.33 ENERGY: 450600 6368.0476 12276.4130 5061.9808 270.0864 -113161.7504 948.8747 1.7467 0.0000 35104.6931 -53129.9081 307.5655 -88234.6011 -52945.1566 308.6643 -12228.5315 8.6999 454361.4757 -22.5368 -24.1997 SMD 450700 -7.87536 -13.6944 1.71949 0 0 -294.761 PRESSURE: 450700 -11665.5 182.835 117.138 182.835 -10733.9 -129.364 129.332 -134.095 -13218.7 GPRESSURE: 450700 776.088 -76.5833 64.6027 -69.2432 1420.64 -58.2733 73.8884 -157.129 -650.234 PRESSAVG: 450700 564.854 -66.7676 0.300331 -66.7676 754.726 -43.3814 7.20509 -37.6957 -1322.22 GPRESSAVG: 450700 568.283 -73.1702 -8.91225 -55.0902 759.416 -42.9818 13.3084 -47.9702 -1314.46 ENERGY: 450700 6307.0663 12213.5573 5040.1301 238.6151 -113512.2830 1280.9947 1.2551 0.0000 35308.9354 -53121.7290 309.3549 -88430.6644 -52933.8597 308.8152 -11872.6905 515.4987 453513.9975 -0.8800 4.4112 SMD 450800 -7.83518 -13.2069 1.83964 0 0 -336.848 PRESSURE: 450800 -11480.7 286.004 -131.171 286.004 -11557.9 -109.693 -122.798 -102.475 -13048.4 GPRESSURE: 450800 690.107 23.6005 -279.281 52.758 538.822 -35.2453 -182.531 -72.514 -1148.19 PRESSAVG: 450800 529.8 -116.214 -31.9363 -116.214 738.577 37.7608 -24.3192 41.1957 -1326.97 GPRESSAVG: 450800 531.014 -112.26 -18.6677 -111.388 722.825 32.0291 -14.4826 48.4281 -1326.8 ENERGY: 450800 6236.3306 12266.3710 5072.4950 249.8242 -113077.0763 1062.0897 1.7522 0.0000 35100.7085 -53087.5051 307.5306 -88188.2136 -52897.6561 308.6564 -12028.9830 26.9137 453780.7692 -19.5317 -24.3215 SMD 450900 -7.64683 -13.3228 1.8092 0 0 -326.621 PRESSURE: 450900 -11413.3 95.0346 -122.981 95.0346 -11688.7 223.086 -122.554 230.039 -13643.7 GPRESSURE: 450900 723.463 -117.345 -174.397 -50.5371 539.778 172.043 -182.737 172.166 -1479.16 PRESSAVG: 450900 625.914 -58.2567 19.2669 -58.2567 652.527 -31.696 28.6726 -27.0097 -1239.42 GPRESSAVG: 450900 623.139 -55.529 32.5105 -69.511 658.239 -23.1083 22.7221 -35.2702 -1237.33 ENERGY: 450900 6330.5798 12265.1551 5041.5844 254.0086 -113110.3931 870.1518 1.3739 0.0000 35315.7006 -53031.8387 309.4142 -88347.5393 -52841.9543 309.0960 -12248.5460 -71.9716 453542.4457 13.0064 14.6828 SMD 451000 -7.8171 -13.4051 1.46574 0 0 -207.651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 451000 -11729.8 16.3576 116.806 16.3576 -11224.5 212.674 113.052 219.256 -13606 GPRESSURE: 451000 518.939 20.9024 -106.024 25.4133 1102.81 48.2532 -5.11458 89.5474 -1401.01 PRESSAVG: 451000 476.652 -49.4193 15.8232 -49.4193 725.178 115.01 14.8962 117.859 -1168.45 GPRESSAVG: 451000 477.124 -47.4663 -2.75614 -47.7122 734.676 113.43 0.387599 128.762 -1163.35 TIMING: 451000 CPU: 10286.5, 0.0228048/step Wall: 10286.5, 0.0228048/step, 35.1511 hours remaining, 175.964844 MB of memory 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 6340.8675 12337.4897 5039.1832 246.2409 -113078.5225 951.9913 4.1487 0.0000 35116.1457 -53042.4555 307.6658 -88158.6012 -52854.6927 308.7861 -12186.7417 73.5813 453467.3226 11.1282 16.1512 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 -7.81117 -13.3978 2.27825 0 0 -490.263 PRESSURE: 451100 -11553.4 -244.676 -22.4647 -244.676 -12028.7 221.795 -25.3798 229.852 -14087.1 GPRESSURE: 451100 615.979 -131.13 53.7335 -193.492 340.891 183.859 -7.39498 123.86 -2071.37 PRESSAVG: 451100 525.078 37.6948 84.0261 37.6948 691.879 64.7724 82.4649 70.3495 -1170.72 GPRESSAVG: 451100 523.421 30.9235 91.553 52.3676 690.485 71.8926 92.4826 80.2423 -1181.29 ENERGY: 451100 6302.1718 12192.6043 5007.8998 245.0365 -113281.8674 1066.1526 1.8242 0.0000 35324.0789 -53142.0992 309.4876 -88466.1782 -52957.9330 309.4043 -12556.3801 -371.5003 454610.4978 15.4125 10.8707 SMD 451200 -8.02805 -13.6595 2.14531 0 0 -444.427 PRESSURE: 451200 -11594.2 -195.741 103.971 -195.741 -11645.9 -115.986 106.425 -105.857 -13421.8 GPRESSURE: 451200 869.69 -226.679 118.312 -36.6379 552.767 -256.518 57.6144 -142.448 -1306.17 PRESSAVG: 451200 542.354 -34.3883 -28.678 -34.3883 621.987 50.5683 -29.0881 56.2787 -1167.51 GPRESSAVG: 451200 544.169 -40.0211 -24.1683 -43.4464 616.364 35.4499 -30.3497 43.2916 -1166.14 ENERGY: 451200 6388.5072 12236.6917 5018.1392 242.0422 -113177.2645 859.9080 2.1036 0.0000 35239.7294 -53190.1431 308.7486 -88429.8725 -53007.1507 308.5577 -12220.6390 38.7618 454635.8030 -1.0555 -1.8686 SMD 451300 -8.22488 -13.6235 1.99288 0 0 -391.821 PRESSURE: 451300 -12340.1 -104.807 178.911 -104.807 -11518.3 227.732 184.242 239.234 -13963.3 GPRESSURE: 451300 215.112 -111.211 13.7827 -108.547 840.201 129.508 106.613 249.011 -1717.94 PRESSAVG: 451300 500.568 -38.4429 76.4607 -38.4429 723.788 -84.7879 85.0427 -75.4414 -1176.28 GPRESSAVG: 451300 504.065 -32.4195 63.9539 -44.2537 720.361 -75.2996 90.8048 -72.281 -1169.79 ENERGY: 451300 6392.8578 12325.8886 5005.6451 260.8501 -113237.5139 919.7376 1.1403 0.0000 35240.7644 -53090.6299 308.7577 -88331.3944 -52910.7441 308.4707 -12607.2355 -220.8744 454806.1108 16.0266 18.2125 SMD 451400 -8.03197 -13.6363 2.00585 0 0 -396.673 PRESSURE: 451400 -11590.9 -493.727 347.941 -493.727 -11162.1 146.758 354.511 155.316 -12872.8 GPRESSURE: 451400 787.654 -255.471 117.556 -219.883 949.254 65.8925 150.732 319.815 -775.172 PRESSAVG: 451400 476.576 -42.1607 129.646 -42.1607 825.25 -121.534 136.435 -113.708 -1273.69 GPRESSAVG: 451400 465.458 -40.4854 131.576 -35.0396 827.532 -128.166 132.848 -112.793 -1276.94 ENERGY: 451400 6272.4290 12273.6401 5082.9595 249.7385 -113457.7575 1198.9711 1.0931 0.0000 35224.9849 -53153.9413 308.6194 -88378.9262 -52973.1955 309.0221 -11875.2259 320.5786 453593.3804 9.3784 5.3510 SMD 451500 -8.34615 -13.9884 2.13353 0 0 -441.376 PRESSURE: 451500 -11671.1 -55.954 346.27 -55.954 -11216 -96.4429 349.616 -91.7151 -13208.7 GPRESSURE: 451500 709.692 -99.2183 303.821 58.9383 977.951 -34.2461 245.726 86.6765 -1051.46 PRESSAVG: 451500 457.735 -48.5074 19.5127 -48.5074 697.002 -52.4105 24.6016 -48.7829 -1155.24 GPRESSAVG: 451500 464.641 -49.4733 23.0795 -58.2668 690.55 -47.9744 19.9708 -43.4048 -1153.19 ENERGY: 451500 6367.1460 12343.7094 5047.3025 272.5685 -113000.6785 876.8932 1.2627 0.0000 34953.1744 -53138.6219 306.2380 -88091.7963 -52954.0020 308.3290 -12031.9150 212.0601 454380.5569 -0.1661 0.6688 SMD 451600 -7.93721 -13.5607 2.10147 0 0 -430.587 PRESSURE: 451600 -12000.6 -383.562 12.3224 -383.562 -11421.8 56.0174 13.9874 61.2702 -13359.1 GPRESSURE: 451600 365.845 -226.649 84.8169 -124.676 850.934 169.191 -8.39133 25.1123 -968.078 PRESSAVG: 451600 435.146 -2.34207 50.775 -2.34207 665.585 -44.0051 49.845 -34.0266 -1147.63 GPRESSAVG: 451600 436.009 -4.18305 46.8481 4.07338 669.53 -36.1007 57.7382 -37.9755 -1145.87 ENERGY: 451600 6485.6626 12199.2512 5052.4564 238.4247 -113296.6879 1035.6918 0.9315 0.0000 35126.8395 -53157.4302 307.7595 -88284.2697 -52978.6786 308.7419 -12260.4946 82.9005 453871.0820 -15.6313 -13.4423 SMD 451700 -8.29668 -13.5044 1.79571 0 0 -324.715 PRESSURE: 451700 -11379.7 -319.669 388.017 -319.669 -11693.1 -82.0025 391.014 -70.8172 -13226.5 GPRESSURE: 451700 769.12 -43.6772 442.433 -148.088 417.157 -52.6726 390.619 -171.936 -1219.54 PRESSAVG: 451700 553.962 -54.2408 151.142 -54.2408 617.677 -93.2078 157.093 -87.7306 -1079.3 GPRESSAVG: 451700 545.953 -51.2702 157.394 -53.2381 621.739 -93.6289 151.641 -82.6789 -1082.66 ENERGY: 451700 6287.6484 12313.7298 5009.6226 257.6712 -113118.9483 998.3657 0.5205 0.0000 35156.6422 -53094.7480 308.0206 -88251.3902 -52912.7508 308.9888 -12099.7712 -11.0865 454803.0376 30.7791 28.3441 SMD 451800 -7.8647 -13.6378 2.11711 0 0 -436.713 PRESSURE: 451800 -11661.8 -291.966 -139.885 -291.966 -11635.6 -46.649 -125.594 -55.9666 -13692.2 GPRESSURE: 451800 585.836 -113.524 -212.486 -130.708 590.623 -29.5784 -201.889 51.6823 -1283.67 PRESSAVG: 451800 630.445 -60.4248 15.6268 -60.4248 585.094 -7.61168 26.9496 -5.89194 -1233.18 GPRESSAVG: 451800 643.64 -68.0251 2.82301 -65.8026 586.91 -16.0386 36.2299 -11.651 -1242.7 ENERGY: 451800 6365.1062 12256.1847 4985.7724 245.0557 -113193.3202 964.5631 0.6726 0.0000 35258.8540 -53117.1114 308.9161 -88375.9654 -52933.0871 309.0674 -12329.8891 -35.7368 453674.8314 -5.8804 -4.0490 SMD 451900 -8.12514 -13.4715 2.16789 0 0 -454.703 PRESSURE: 451900 -11728.3 -108.803 151.391 -108.803 -11842.8 127.15 157.686 129.015 -13604 GPRESSURE: 451900 298.765 124.503 2.80518 -71.8762 219.161 78.4436 148.127 96.3546 -1420.74 PRESSAVG: 451900 691.92 -131.474 95.0114 -131.474 615.297 -113.976 100.345 -110.981 -1278.42 GPRESSAVG: 451900 689.323 -129.273 108.586 -136.731 604.538 -106.487 102.907 -113.101 -1268.29 ENERGY: 451900 6361.5051 12245.2565 4972.6126 238.9770 -113113.5995 846.0351 1.4346 0.0000 35161.7345 -53286.0441 308.0652 -88447.7785 -53100.3805 308.8965 -12391.7013 -300.9367 454327.7087 9.5987 8.5243 SMD 452000 -7.66623 -13.2139 1.68287 0 0 -286.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 452000 -11206.4 81.7075 -81.1703 81.7075 -11555.1 243.929 -72.2417 234.242 -13202.8 GPRESSURE: 452000 731.868 -154.445 -98.6937 12.898 576.507 166.03 -1.74844 194.513 -969.897 PRESSAVG: 452000 650.049 -67.7369 80.5822 -67.7369 597.737 5.86579 89.3231 3.22404 -1191.16 GPRESSAVG: 452000 651.832 -71.4684 77.6414 -65.6974 600.57 -3.79624 82.145 4.38566 -1194.83 TIMING: 452000 CPU: 10309.2, 0.0227613/step Wall: 10309.2, 0.0227613/step, 35.0777 hours remaining, 175.964844 MB of memory 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 6241.8796 12122.3478 5019.2387 239.2760 -113114.1028 1097.8003 2.5725 0.0000 35088.7392 -53302.2488 307.4257 -88390.9879 -53111.0757 308.0914 -11988.0914 112.8260 454469.8376 18.8741 19.1895 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 -7.97151 -13.0969 1.99844 0 0 -396.532 PRESSURE: 452100 -12552.9 -27.3456 202.445 -27.3456 -11772.7 218.897 205.751 214.414 -13353.6 GPRESSURE: 452100 85.0038 -203.186 51.785 -128.522 443.481 -72.0033 201.156 48.7514 -1345.75 PRESSAVG: 452100 581.255 -81.207 85.3144 -81.207 542.729 1.97256 90.4945 -7.84896 -1108.18 GPRESSAVG: 452100 579.777 -80.0056 82.3801 -70.5893 550.998 -0.941708 101.527 0.957825 -1111.08 ENERGY: 452100 6373.3599 12274.9345 5060.3883 251.0194 -113378.1501 1003.6869 2.1205 0.0000 35119.6058 -53293.0348 307.6961 -88412.6406 -53115.7112 307.5928 -12559.7273 -272.4205 454658.0211 5.2691 6.5633 SMD 452200 -8.00324 -13.4169 1.64772 0 0 -275.041 PRESSURE: 452200 -12031.7 647.666 -98.7304 647.666 -11728.2 27.0503 -95.4745 32.9589 -13077.6 GPRESSURE: 452200 297.475 235.52 -87.7069 279.6 281.103 -255.824 -23.8146 -124.866 -1244.42 PRESSAVG: 452200 570.505 -25.1176 60.0492 -25.1176 529.154 5.66771 65.0597 7.40384 -1098.14 GPRESSAVG: 452200 572.718 -23.7127 58.9558 -30.7095 525.611 12.7727 57.0368 -5.47983 -1097.02 ENERGY: 452200 6359.4815 12230.0881 5054.7366 236.3195 -113165.4761 935.8144 1.6469 0.0000 35117.9300 -53229.4593 307.6815 -88347.3892 -53041.8129 308.6747 -12279.1646 -221.9471 455785.5202 0.5071 0.4360 LDB: ============= START OF LOAD BALANCING ============== 10322.4 LDB: ============== END OF LOAD BALANCING =============== 10322.4 SMD 452300 -7.82946 -13.2372 1.93779 0 0 -376.157 PRESSURE: 452300 -11074 -8.00706 0.644864 -8.00706 -11572.6 181.747 4.03535 191.7 -12635.2 GPRESSURE: 452300 897.783 -197.775 99.2567 -80.6767 547.791 -81.6735 65.4996 90.5168 -842.067 PRESSAVG: 452300 521.802 -41.962 59.0226 -41.962 478.024 26.5799 65.8038 28.9892 -1004.04 GPRESSAVG: 452300 519.212 -37.0644 67.2404 -35.9422 475.963 23.2825 69.4757 28.0894 -1002.67 ENERGY: 452300 6335.4934 12154.5029 5072.9353 247.3775 -113177.0195 1021.3569 0.9913 0.0000 35162.8541 -53181.5080 308.0751 -88344.3621 -52998.2662 308.3053 -11760.6399 201.1693 454346.7096 -1.4059 -2.4982 LDB: ============= START OF LOAD BALANCING ============== 10324.7 LDB: TIME 10324.7 LOAD: AVG 1.56683 MAX 1.60642 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28683 LDB: TIME 10324.7 LOAD: AVG 1.56683 MAX 1.60642 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28683 LDB: ============== END OF LOAD BALANCING =============== 10324.7 SMD 452400 -7.95144 -13.5335 1.78627 0 0 -323.867 PRESSURE: 452400 -11544.9 -87.8901 56.3238 -87.8901 -11905.8 357.876 68.7479 362.141 -13000.2 GPRESSURE: 452400 550.832 -166.173 -17.1081 -177.609 618.419 51.0615 99.3323 178.527 -866.779 PRESSAVG: 452400 599.901 -176.795 66.2446 -176.795 510.346 0.618786 71.1856 7.89443 -1057.17 GPRESSAVG: 452400 594.093 -180.131 59.07 -174.311 516.547 2.57546 67.8514 15.5596 -1052.69 ENERGY: 452400 6369.4635 12125.7702 5002.3989 258.8808 -112970.4078 1051.4671 1.2233 0.0000 34946.7131 -53214.4908 306.1814 -88161.2039 -53037.1536 308.2237 -12150.2703 100.8237 455519.4682 17.6914 19.3164 SMD 452500 -8.11815 -13.2921 1.66107 0 0 -280.72 PRESSURE: 452500 -12093.7 -250.167 -9.49869 -250.167 -11558.8 -112.734 -0.194516 -112.37 -13191.4 GPRESSURE: 452500 94.3936 -174.231 68.7134 -56.3179 995.173 -127.634 277.726 -156.479 -1099.66 PRESSAVG: 452500 505.166 -97.385 23.4871 -97.385 550.719 -16.024 32.0161 -9.72143 -1086.45 GPRESSAVG: 452500 501.566 -96.411 29.1727 -96.7036 554.668 -6.01014 32.19 -22.2904 -1084.37 ENERGY: 452500 6419.4363 12247.1151 5093.3899 250.9896 -113287.1134 1154.1762 1.8655 0.0000 34944.3572 -53175.7836 306.1607 -88120.1408 -52990.3124 308.1028 -12281.3287 -3.3648 454729.4023 -10.1875 -9.3799 SMD 452600 -7.84658 -13.2926 1.67886 0 0 -287.246 PRESSURE: 452600 -11767.6 190.113 284.643 190.113 -11519.4 37.876 291.078 37.0041 -12599.9 GPRESSURE: 452600 683.533 257.349 172.994 368.901 535.726 -60.3125 135.407 -113.206 -766.635 PRESSAVG: 452600 467.884 -74.292 167.305 -74.292 577.473 -102.842 174.346 -102.187 -1119.33 GPRESSAVG: 452600 474.281 -73.0331 171.56 -72.0735 572.358 -115.032 177.636 -96.9447 -1132.26 ENERGY: 452600 6404.5526 12181.4598 5036.8199 254.6884 -113315.5465 1198.1209 1.5804 0.0000 35059.2489 -53179.0754 307.1673 -88238.3244 -52995.7405 307.5831 -11962.2968 150.8748 454688.6094 -24.6566 -28.5397 SMD 452700 -7.58635 -13.1651 1.55268 0 0 -243.761 PRESSURE: 452700 -12160.9 -365.63 -113.381 -365.63 -11983.7 -263.152 -104.193 -277.459 -13264 GPRESSURE: 452700 369.528 -154.523 41.257 -59.1927 285.532 -166.012 38.726 -258.006 -1387.94 PRESSAVG: 452700 403.827 -32.4495 108.888 -32.4495 559.679 -22.9118 117.508 -28.3829 -1011.41 GPRESSAVG: 452700 407.436 -41.7489 109.025 -36.7119 555.756 -28.5073 112.312 -23.7474 -998.601 ENERGY: 452700 6381.4681 12237.8235 5048.4503 244.1880 -113402.9332 1259.9924 1.6224 0.0000 35042.7584 -53186.6301 307.0229 -88229.3885 -53000.4692 308.1342 -12469.5367 -244.2916 456048.8185 -15.9685 -11.8028 SMD 452800 -7.98201 -13.4871 1.43934 0 0 -204.734 PRESSURE: 452800 -12060.9 -422.788 49.4326 -422.788 -11785.4 43.5124 60.4322 31.0943 -12832.4 GPRESSURE: 452800 257.906 -334.63 20.5677 -360.665 630.58 136.652 131.704 27.5023 -986.289 PRESSAVG: 452800 540.542 -28.8451 180.911 -28.8451 517.613 -88.0527 193.191 -104.212 -1079.1 GPRESSAVG: 452800 536.988 -29.8269 187.659 -25.4051 520.959 -87.3171 188.346 -110.702 -1083.12 ENERGY: 452800 6327.8316 12316.5668 5044.2986 238.0315 -113202.3624 958.9670 2.1288 0.0000 35084.1627 -53230.3754 307.3856 -88314.5381 -53045.5967 308.1437 -12226.2361 -32.6011 456675.8193 -6.9806 -8.3899 SMD 452900 -7.9221 -13.5077 1.52426 0 0 -234.584 PRESSURE: 452900 -11494.6 137.782 107.443 137.782 -11649.9 -48.2148 119.454 -59.9869 -12983.5 GPRESSURE: 452900 902.597 -161.968 225.421 -0.484429 661.117 59.0711 237.084 -104.897 -922.804 PRESSAVG: 452900 657.455 -43.0768 65.0206 -43.0768 592.911 -44.7459 74.1434 -61.0044 -1141.42 GPRESSAVG: 452900 657.183 -43.1069 45.7753 -57.9648 586.04 -32.1467 80.3172 -60.3083 -1148.52 ENERGY: 452900 6363.2320 12257.2331 5014.1550 240.0619 -113653.1968 1536.9415 1.7673 0.0000 35022.1873 -53217.6187 306.8426 -88239.8060 -53029.4203 308.0056 -12042.6667 213.6366 455284.5190 36.3167 31.5691 SMD 453000 -7.67788 -13.2685 1.47757 0 0 -218.708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 453000 -11179.5 -0.578051 127.507 -0.578051 -11105.6 111.107 145.612 106.548 -12966.5 GPRESSURE: 453000 762.821 -28.8644 135.433 -7.80529 921.104 -145.6 180.056 -32.6433 -948.464 PRESSAVG: 453000 506.988 -92.6242 144.896 -92.6242 620.008 -35.1337 161.715 -39.957 -1159.87 GPRESSAVG: 453000 512.976 -82.4099 145.881 -85.1051 612.409 -37.3046 163.584 -42.7906 -1145.19 TIMING: 453000 CPU: 10331.9, 0.0226995/step Wall: 10331.9, 0.0226995/step, 34.9762 hours remaining, 175.964844 MB of memory 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 6348.4338 12210.0152 5079.8812 253.6074 -113335.3697 1176.3948 2.4968 0.0000 35117.5250 -53147.0156 307.6779 -88264.5405 -52967.0983 308.4473 -11750.4931 245.1539 455401.1932 -10.9563 -6.6007 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 -7.75844 -13.2856 1.50804 0 0 -229.641 PRESSURE: 453100 -11297.9 -360.849 -282.25 -360.849 -11926.3 -28.1246 -260.45 -37.4865 -13212 GPRESSURE: 453100 505.828 -185.195 -160.595 -288.916 242.632 -74.7464 -54.932 -110.595 -1410.58 PRESSAVG: 453100 620.021 -26.3064 135.045 -26.3064 529.225 29.2774 154.749 20.645 -1127.82 GPRESSAVG: 453100 617.376 -26.5088 142.889 -21.2102 543.325 20.9118 142.714 36.1577 -1134.28 ENERGY: 453100 6370.2984 12244.5244 5028.2050 267.7431 -113184.4983 1088.6346 2.9553 0.0000 35023.2636 -53158.8739 306.8521 -88182.1375 -52978.1541 307.6773 -12145.3829 -220.7050 455876.4265 7.1435 8.8068 SMD 453200 -7.698 -13.129 1.49605 0 0 -225.824 PRESSURE: 453200 -12041.9 -169.984 49.8407 -169.984 -11641.7 -225.926 63.094 -243.589 -13311 GPRESSURE: 453200 350.115 -49.4127 -28.8828 -13.508 657.544 -65.2247 -59.9372 -185.192 -1103.38 PRESSAVG: 453200 505.523 -105.916 19.2976 -105.916 586.795 -43.2758 37.0781 -57.1783 -1056.26 GPRESSAVG: 453200 502.709 -98.268 18.7509 -111.473 586.869 -39.4232 45.514 -68.38 -1057.25 ENERGY: 453200 6390.5250 12270.8873 5133.2581 260.2473 -113768.4644 1382.8162 2.7440 0.0000 35369.0298 -52958.9566 309.8814 -88327.9864 -52770.7662 309.7597 -12331.5391 -31.9085 455744.8620 12.0195 10.7771 SMD 453300 -7.7601 -13.2171 1.82515 0 0 -340.498 PRESSURE: 453300 -11641.1 53.3219 446.13 53.3219 -11232 51.3616 461.442 41.3593 -13062.7 GPRESSURE: 453300 731.326 158.245 543.783 -76.3464 953.487 68.0519 349.362 -75.0626 -570.291 PRESSAVG: 453300 448.861 -155.928 140.661 -155.928 641.46 -11.8154 156.7 -25.8531 -1016.24 GPRESSAVG: 453300 447.74 -157.836 142.157 -159.873 634.923 -26.1526 160.506 -6.07303 -1007 ENERGY: 453300 6376.7415 12270.6449 5105.5884 234.2052 -113395.1147 1259.9948 1.9821 0.0000 35214.9702 -52930.9876 308.5317 -88145.9578 -52751.8297 309.4275 -11978.5935 371.5075 455810.5739 24.6944 25.2224 SMD 453400 -7.82727 -12.8742 1.7693 0 0 -321.445 PRESSURE: 453400 -12107.6 -263.393 -24.7628 -263.393 -12128.7 26.6971 -10.8021 18.4424 -13859 GPRESSURE: 453400 -50.9637 -101.273 63.1028 -79.389 -18.7027 63.1553 4.34286 83.5718 -1607.61 PRESSAVG: 453400 440.574 -61.7865 126.086 -61.7865 554.216 50.4653 145.344 38.8867 -1023.97 GPRESSAVG: 453400 438.053 -67.8178 118.456 -55.0803 555.333 64.6537 135.49 14.355 -1030.03 ENERGY: 453400 6454.7811 12374.0379 5028.1491 240.0228 -112892.6915 832.7909 2.0516 0.0000 34999.5972 -52961.2608 306.6447 -87960.8580 -52783.9969 308.7403 -12698.4593 -559.0934 457033.5460 -9.7260 -12.2154 SMD 453500 -7.83684 -12.7241 1.92954 0 0 -377.46 PRESSURE: 453500 -11574.2 -233.476 -55.6723 -233.476 -11052.9 -142.466 -43.4417 -154.775 -13255.9 GPRESSURE: 453500 493.856 -372.208 -52.3107 -162.415 1000.61 -41.6092 -25.8209 -72.507 -1039.66 PRESSAVG: 453500 514.972 -114.672 244.04 -114.672 632.183 -134.393 255.623 -143.211 -1141.43 GPRESSAVG: 453500 516.174 -112.704 264.628 -121.428 627.81 -128.83 248.696 -143.369 -1140.89 ENERGY: 453500 6304.8780 12294.4677 5032.1466 279.8902 -113292.9994 1278.8353 2.8911 0.0000 35027.4814 -53072.4091 306.8890 -88099.8905 -52892.6147 308.8385 -11960.9937 151.6028 455594.9425 1.9084 1.0311 SMD 453600 -7.75841 -13.3241 1.55304 0 0 -247.01 PRESSURE: 453600 -11127.4 190.678 128.672 190.678 -11795.1 59.7033 141.376 46.9371 -13693.6 GPRESSURE: 453600 935.323 -36.2819 76.6623 148.915 482.559 154.166 93.4771 188.176 -1338.12 PRESSAVG: 453600 556.688 -104.776 127.081 -104.776 606.089 -60.9319 138.685 -71.1991 -1225.24 GPRESSAVG: 453600 560.583 -108.548 112.878 -100.559 613.094 -64.596 137.478 -66.5473 -1221.07 ENERGY: 453600 6240.4979 12269.5477 5103.0860 235.5800 -113467.9607 1342.0658 1.4328 0.0000 35231.1917 -53044.5588 308.6738 -88275.7505 -52863.6415 308.7933 -12205.3517 26.5876 455747.0450 -20.8209 -15.7968 SMD 453700 -7.9765 -13.0482 1.65215 0 0 -281.791 PRESSURE: 453700 -12161.9 183.767 206.609 183.767 -11321.4 -17.4237 213.242 -16.3439 -13666.4 GPRESSURE: 453700 204.682 -94.8621 324.458 -12.6403 785.468 -69.7816 -85.6161 97.8243 -1550.73 PRESSAVG: 453700 561.189 38.4039 176.041 38.4039 665.905 51.0602 186.994 45.0725 -1341.5 GPRESSAVG: 453700 559.773 36.9181 176.393 39.8746 663.772 47.2444 194.262 46.3821 -1345.93 ENERGY: 453700 6448.8026 12226.7504 5024.1104 265.2264 -113360.5411 1244.4681 1.7116 0.0000 35150.0940 -52999.3775 307.9633 -88149.4715 -52814.1389 308.9365 -12383.2126 -186.8596 455477.6807 -38.1368 -40.7958 SMD 453800 -7.34633 -12.8273 1.74439 0 0 -314.182 PRESSURE: 453800 -11784.2 27.8995 23.5193 27.8995 -11691.2 -4.5197 30.8315 3.02425 -13402.4 GPRESSURE: 453800 465.936 -109.812 119.283 9.57773 654.582 -64.8897 33.3053 -12.8815 -1276.42 PRESSAVG: 453800 555.17 -101.654 7.8169 -101.654 806.337 -106.345 16.0116 -98.54 -1271.98 GPRESSAVG: 453800 552.144 -105.437 17.0245 -108.417 800.036 -110.418 20.9607 -98.2574 -1274.99 ENERGY: 453800 6509.6829 12106.9175 5005.7955 247.1448 -113443.9532 1421.4764 1.5676 0.0000 35179.1339 -52972.2347 308.2177 -88151.3686 -52794.0177 309.7689 -12292.6087 -51.9679 455198.9923 29.8432 25.7304 SMD 453900 -7.46152 -12.86 1.82029 0 0 -340.894 PRESSURE: 453900 -11669.1 -30.9672 237.768 -30.9672 -11397 143.017 244.561 152.733 -13310.5 GPRESSURE: 453900 432.517 56.0933 218.985 74.608 779.395 104.381 55.2088 91.6659 -836.158 PRESSAVG: 453900 603.652 -144.399 59.7156 -144.399 676.983 -61.0919 73.5806 -56.6484 -1312.17 GPRESSAVG: 453900 602.313 -147.859 57.5073 -135.344 676.872 -37.1213 70.3619 -63.0698 -1305.87 ENERGY: 453900 6404.5308 12251.5632 5065.4536 260.5211 -113599.4046 1331.7427 1.6859 0.0000 35369.5592 -52914.3481 309.8861 -88283.9073 -52730.5235 310.2677 -12125.5137 125.2514 454888.8966 -10.5124 -8.8950 SMD 454000 -7.94059 -13.2549 1.43124 0 0 -206.088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 454000 -11534.4 243.714 255.238 243.714 -11229.6 101.962 260.918 106.182 -13059.5 GPRESSURE: 454000 640.81 5.64208 138.241 3.58478 960.007 39.9716 315.566 121.781 -815.724 PRESSAVG: 454000 548.798 -6.69991 86.9252 -6.69991 679.78 15.9395 93.0487 20.5621 -1234.93 GPRESSAVG: 454000 546.655 7.34309 87.7025 -14.795 682.517 1.05838 82.701 21.855 -1239.36 TIMING: 454000 CPU: 10354.6, 0.0226802/step Wall: 10354.6, 0.0226802/step, 34.9402 hours remaining, 175.964844 MB of memory 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 6368.1712 12335.1519 4987.0929 272.5852 -113474.9950 1368.2949 1.0520 0.0000 35230.3816 -52912.2654 308.6667 -88142.6469 -52725.3259 309.7096 -11941.1669 261.6975 455413.0358 -2.1158 -3.3943 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 -7.71898 -13.1324 1.77788 0 0 -326.857 PRESSURE: 454100 -12014.3 140.92 250.474 140.92 -11760 -225.824 264.328 -223.408 -13395 GPRESSURE: 454100 136.179 18.1393 420.928 -141.021 552.908 -10.1603 381.764 -14.5773 -1154.61 PRESSAVG: 454100 571.165 -32.2839 36.2945 -32.2839 658.098 -11.5983 51.0027 -9.27915 -1150.17 GPRESSAVG: 454100 571.969 -35.5998 31.7811 -39.3861 661.894 -1.74389 54.9266 -0.857572 -1146.92 ENERGY: 454100 6378.7046 12219.7004 5082.4382 246.7476 -113458.3898 1225.4546 2.3919 0.0000 35310.3213 -52992.6311 309.3671 -88302.9524 -52812.3220 309.5147 -12389.7573 -155.1739 455204.7326 26.3631 28.9804 SMD 454200 -7.65356 -13.0035 1.75943 0 0 -320.797 PRESSURE: 454200 -11253.9 4.33107 105.1 4.33107 -10750.2 141.639 116.985 142.235 -13159.9 GPRESSURE: 454200 861.256 -153.752 176.401 -147.173 1336.88 313.577 305.605 131.601 -1071.42 PRESSAVG: 454200 531.916 -92.6706 84.6189 -92.6706 670.766 -123.879 95.3787 -122.81 -1287.86 GPRESSAVG: 454200 531.255 -94.7662 78.3633 -81.5112 676.053 -134.903 104.338 -123.064 -1287.46 ENERGY: 454200 6317.5864 12304.7070 5062.0096 243.3547 -113525.6402 1246.6781 2.4787 0.0000 35402.0304 -52946.7953 310.1706 -88348.8257 -52763.7378 309.5821 -11721.3343 375.5710 453933.9614 -28.3938 -26.7188 SMD 454300 -7.89789 -13.2741 1.65969 0 0 -286.495 PRESSURE: 454300 -11844.9 -220.07 225.009 -220.07 -11426.6 -117.808 230.438 -116.353 -13570.7 GPRESSURE: 454300 253.992 -317.341 147.389 -171.501 715.887 -54.1293 217.247 -81.437 -1395.7 PRESSAVG: 454300 527.424 -75.3522 128.425 -75.3522 813.919 -37.8607 137.349 -36.9059 -1363.17 GPRESSAVG: 454300 532.482 -78.3642 129.584 -78.1652 809.522 -27.1628 123.616 -43.0225 -1367.63 ENERGY: 454300 6415.9890 12309.4767 5016.0101 246.4733 -113428.2045 1176.7440 1.7038 0.0000 35348.6703 -52913.1375 309.7031 -88261.8078 -52731.8593 309.9561 -12280.7353 -141.9409 453971.4782 -7.2749 -8.5405 SMD 454400 -7.9 -13.521 1.58095 0 0 -259.487 PRESSURE: 454400 -11938.7 58.0884 -60.847 58.0884 -12001.2 23.805 -48.6385 20.5806 -13438.2 GPRESSURE: 454400 492.49 -195.943 -120.193 -101.468 719.606 65.6857 8.07667 23.5401 -1096.48 PRESSAVG: 454400 620.326 -133.548 43.3456 -133.548 717.27 -91.2389 55.3724 -89.4493 -1315.12 GPRESSAVG: 454400 623.961 -138.64 50.1649 -129.543 720.556 -95.6329 63.3211 -92.6153 -1310.31 ENERGY: 454400 6357.1802 12314.7499 4975.6422 258.2157 -113307.4139 1118.8211 1.2453 0.0000 35273.5629 -53007.9966 309.0450 -88281.5595 -52825.4687 310.0062 -12459.3378 38.5391 453978.3473 7.4935 11.4037 SMD 454500 -8.36692 -13.5974 1.34406 0 0 -177.539 PRESSURE: 454500 -12083.4 -386.984 135.837 -386.984 -11402.9 305.778 145.818 306.515 -13707.4 GPRESSURE: 454500 443.913 -392.418 54.0709 -367.494 975.068 140.89 131.769 257.495 -1254.62 PRESSAVG: 454500 570.125 -143.482 53.3728 -143.482 684.112 110.708 64.1549 111.812 -1302.18 GPRESSAVG: 454500 570.604 -139.638 49.495 -136.846 679.101 111.486 60.279 110.451 -1301.58 ENERGY: 454500 6318.1680 12371.1882 5035.0834 238.0377 -113513.3256 1222.3851 1.3520 0.0000 35262.1047 -53065.0065 308.9446 -88327.1111 -52877.4539 309.7913 -12397.8980 54.7860 454935.9847 -15.9827 -17.2908 SMD 454600 -7.90766 -13.5197 1.67327 0 0 -292.254 PRESSURE: 454600 -12109.1 -306.697 497.473 -306.697 -11860.6 255.741 506.358 247.125 -13631.5 GPRESSURE: 454600 355.124 -164.932 377.602 -120.561 509.517 292.801 168.449 110.02 -1245.92 PRESSAVG: 454600 638.762 -149.481 40.3993 -149.481 731.763 11.0528 52.4037 4.16837 -1391.21 GPRESSAVG: 454600 635.694 -148.378 41.619 -147.611 726.714 16.6646 66.7543 4.38107 -1398.41 ENERGY: 454600 6354.3742 12222.2074 5056.3697 256.9546 -113751.9385 1467.6799 1.5874 0.0000 35282.2568 -53110.5085 309.1212 -88392.7653 -52928.4179 309.6627 -12533.7626 -127.0942 454979.4313 -6.8943 -12.0000 SMD 454700 -7.7445 -13.4297 1.36495 0 0 -185.493 PRESSURE: 454700 -11826.4 -75.1837 323.8 -75.1837 -11011 -186.848 339.156 -194.738 -13363.2 GPRESSURE: 454700 333.062 57.5945 222.665 -76.2727 1087.74 -242.838 226.656 -157.189 -1293.3 PRESSAVG: 454700 622.402 16.6075 79.3361 16.6075 736.577 7.79998 86.4319 0.963037 -1427.24 GPRESSAVG: 454700 617.452 21.1905 77.2322 12.8071 740.374 -0.457058 75.7309 9.35763 -1429.7 ENERGY: 454700 6265.1053 12192.4830 5126.6517 247.1233 -113401.6918 1127.2758 2.0035 0.0000 35293.5644 -53147.4850 309.2203 -88441.0493 -52962.3420 309.3807 -12066.8660 42.5012 456126.9791 -22.7526 -23.9594 SMD 454800 -8.01519 -13.2046 1.68828 0 0 -298.161 PRESSURE: 454800 -11700.9 -71.9063 212.961 -71.9063 -11332.6 -76.4388 226.28 -76.2357 -13693.5 GPRESSURE: 454800 314.003 -134.385 169.79 -230.104 530.212 -140.28 173.871 -214.056 -1594.94 PRESSAVG: 454800 498.602 11.5069 200.127 11.5069 673.131 -96.9339 218.067 -99.3581 -1232.83 GPRESSAVG: 454800 505.485 5.09957 199.015 7.21053 674.01 -92.4933 220.669 -107.673 -1238.75 ENERGY: 454800 6299.6855 12306.1708 5077.1047 254.4621 -113183.5630 1002.1241 1.2265 0.0000 35173.9039 -53068.8854 308.1719 -88242.7893 -52877.6138 309.2028 -12242.3303 -250.2430 456312.5125 -20.3652 -19.7518 SMD 454900 -8.30161 -13.3537 1.50535 0 0 -234.961 PRESSURE: 454900 -11710.9 53.5276 475.631 53.5276 -10661.2 -103.87 485.255 -104.611 -13381.6 GPRESSURE: 454900 625.648 -75.1606 358.383 -60.9674 1152.61 43.168 212.259 -20.1353 -1134.33 PRESSAVG: 454900 569.775 -54.9194 235.301 -54.9194 740.064 -17.9938 246.738 -18.2421 -1310.39 GPRESSAVG: 454900 571.007 -50.8748 234.74 -54.1791 740.612 -22.0943 242.264 -11.1174 -1295.86 ENERGY: 454900 6324.5038 12199.0728 5071.5544 257.9719 -113220.4952 1196.3412 1.8345 0.0000 35104.9780 -53064.2386 307.5680 -88169.2166 -52880.4956 308.2677 -11917.9390 214.6447 456460.3468 -0.1838 5.2530 SMD 455000 -8.14634 -13.1957 1.71774 0 0 -309.092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 455000 -11659.1 -170.222 49.2938 -170.222 -10932.2 -3.32012 56.7623 -5.02188 -13388.5 GPRESSURE: 455000 533.366 -223.146 72.6638 -122.279 968.866 171.11 -204.198 274.607 -1192.25 PRESSAVG: 455000 460.599 16.8107 25.0116 16.8107 745.579 -18.9122 33.8048 -20.9136 -1248.14 GPRESSAVG: 455000 463.071 17.2887 32.6472 14.8459 751.965 -14.7808 44.1879 -22.4005 -1249.04 TIMING: 455000 CPU: 10377.4, 0.0227659/step Wall: 10377.4, 0.0227659/step, 35.0658 hours remaining, 175.964844 MB of memory 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 6400.7334 12221.7570 5098.0202 253.5186 -113492.2372 1288.7809 1.6105 0.0000 35138.8241 -53088.9925 307.8645 -88227.8167 -52913.9842 308.0428 -11993.2656 103.3279 456120.9465 -13.9879 -11.3342 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 -7.74062 -13.4046 1.89365 0 0 -370.549 PRESSURE: 455100 -12174.1 -25.5966 85.9111 -25.5966 -11604.1 122.228 112.158 104.102 -13164.6 GPRESSURE: 455100 347.972 210.653 70.2475 129.594 561.386 200.202 55.1149 142.947 -1045.78 PRESSAVG: 455100 493.711 -41.6814 62.8551 -41.6814 581.027 -32.9908 77.4117 -42.0378 -1061.37 GPRESSAVG: 455100 485.557 -29.3465 59.5158 -42.0244 579.663 -37.1434 67.4894 -42.9752 -1058.13 ENERGY: 455100 6409.7803 12110.3527 5086.6344 252.8813 -113519.7083 1189.0025 4.1874 0.0000 35382.9038 -53083.9658 310.0030 -88466.8697 -52902.6812 308.8779 -12314.2547 -45.4755 456006.2485 4.4557 2.3627 SMD 455200 -8.2193 -13.3668 1.8711 0 0 -363.064 PRESSURE: 455200 -11880.4 126.038 -101.303 126.038 -11625.9 -275.258 -74.666 -284.966 -13519.2 GPRESSURE: 455200 477.635 100.394 -33.248 87.6833 697.3 -65.675 -83.2863 1.04862 -1362.18 PRESSAVG: 455200 505.787 -2.67763 8.2747 -2.67763 654.499 -2.74581 36.3812 -16.8233 -1192.43 GPRESSAVG: 455200 502.412 -13.4135 6.6328 -1.89399 661.052 -8.38829 36.4227 -15.3032 -1204.23 ENERGY: 455200 6410.9900 12345.8033 5056.1774 254.9693 -113515.5123 1218.0572 3.5737 0.0000 35205.5621 -53020.3793 308.4492 -88225.9414 -52836.6994 308.9356 -12341.8365 -62.4156 455857.2914 -10.7154 -13.5882 SMD 455300 -7.64237 -13.4457 1.76533 0 0 -326.667 PRESSURE: 455300 -11438.7 -359.364 -318.774 -359.364 -11912.8 -141.497 -281.635 -151.984 -13330.2 GPRESSURE: 455300 571.705 -308.879 -99.4788 -199.194 451.819 -63.119 -148.809 -118.009 -1339.9 PRESSAVG: 455300 527.003 -126.692 -119.242 -126.692 769.569 -31.4844 -90.5949 -34.9836 -1313.87 GPRESSAVG: 455300 534.785 -120.621 -124.737 -128.416 757.554 -25.1747 -76.1688 -29.3266 -1307.61 ENERGY: 455300 6361.2880 12181.4676 5037.2339 248.7254 -113497.4590 1257.5896 4.8634 0.0000 35394.7515 -53011.5396 310.1068 -88406.2911 -52824.6202 309.4599 -12227.2592 -105.4590 455468.1721 -5.7646 -5.0903 SMD 455400 -8.26405 -13.3749 1.14175 0 0 -110.385 PRESSURE: 455400 -11453.1 -165.215 99.5369 -165.215 -11936.9 140.146 118.05 132.649 -13084.9 GPRESSURE: 455400 669.791 -103.553 72.7243 14.6007 628.013 -40.9785 22.9293 144.558 -1167.56 PRESSAVG: 455400 563.347 44.7968 7.23194 44.7968 597.484 -53.4171 31.5081 -63.3718 -1189.79 GPRESSAVG: 455400 564.568 36.0357 6.65827 55.1774 598.369 -61.5672 28.2839 -68.5888 -1183.73 ENERGY: 455400 6336.2190 12306.3278 5094.8361 239.7970 -113185.6209 1108.5363 2.6272 0.0000 35067.0058 -53030.2717 307.2353 -88097.2775 -52848.1143 308.4844 -12158.2869 43.4145 454848.3807 -9.6525 -6.9321 SMD 455500 -7.78423 -13.4586 1.81578 0 0 -344.887 PRESSURE: 455500 -11948.3 160.681 265.991 160.681 -11996.4 -63.0662 296.676 -67.5768 -13479.5 GPRESSURE: 455500 362.32 259.427 73.9047 169.142 562.946 -86.5305 211.696 59.1668 -1352.05 PRESSAVG: 455500 668.243 -61.309 -27.486 -61.309 626.184 -67.2996 -6.13118 -70.1397 -1235.23 GPRESSAVG: 455500 668.328 -59.7091 -25.4989 -66.8145 634.519 -59.9856 -10.7553 -79.8617 -1244.17 ENERGY: 455500 6331.2147 12279.6738 5102.9913 239.0739 -113332.9172 1073.3551 2.9433 0.0000 35317.3428 -52986.3223 309.4286 -88303.6650 -52791.7262 308.8008 -12474.7344 -142.2621 454629.1003 19.7319 19.5603 SMD 455600 -7.85816 -13.5759 1.18867 0 0 -127.379 PRESSURE: 455600 -11326.1 211.566 -238.923 211.566 -12105.4 -132.167 -210.249 -136.263 -13762.1 GPRESSURE: 455600 622.425 65.0194 -108.748 39.9502 64.5308 -75.6826 -148.523 7.06759 -1767.04 PRESSAVG: 455600 726.209 -51.132 -66.2702 -51.132 643.811 -15.76 -41.5309 -21.4008 -1350.94 GPRESSAVG: 455600 720.978 -53.1807 -64.1573 -45.3807 637.843 -16.3671 -44.4851 -13.3044 -1349.51 ENERGY: 455600 6405.0192 12310.3582 5112.5897 261.1904 -113056.9924 884.8349 3.2981 0.0000 35179.7320 -52899.9699 308.2229 -88079.7019 -52715.4227 309.3202 -12397.8269 -360.0274 454887.9300 6.3611 3.1036 SMD 455700 -7.70897 -13.4637 1.56914 0 0 -259.901 PRESSURE: 455700 -11529.8 -291.745 -579.944 -291.745 -11368.6 104.89 -553.698 98.2168 -13266.8 GPRESSURE: 455700 707.315 -229.369 -122.33 -211.963 807.174 172.769 -77.4718 99.426 -1238.5 PRESSAVG: 455700 554.09 28.4341 -103.102 28.4341 686.036 93.085 -80.3953 87.6009 -1169.55 GPRESSAVG: 455700 565.207 22.8364 -99.9707 23.5824 679.928 94.1468 -76.6744 86.5577 -1167.32 ENERGY: 455700 6322.8525 12211.7801 5030.9965 267.9966 -113121.8708 1062.6242 2.1212 0.0000 35236.2956 -52987.2042 308.7185 -88223.4997 -52801.1630 308.6695 -12055.0616 91.9966 455469.6938 23.5267 25.9388 SMD 455800 -7.86168 -13.4879 1.58082 0 0 -264.306 PRESSURE: 455800 -11300.4 -535.548 -402.052 -535.548 -11777.3 8.67897 -382.378 14.7117 -12734 GPRESSURE: 455800 928.559 -284.727 -177.53 -269.105 796.289 -4.10306 -113.936 16.9159 -960.552 PRESSAVG: 455800 490.705 -36.4207 -149.266 -36.4207 650.141 140.944 -130.602 143.688 -1215.46 GPRESSAVG: 455800 494.623 -27.5208 -151.407 -36.3762 658.131 136.774 -126.601 145.29 -1210.22 ENERGY: 455800 6277.8213 12378.7447 5121.2578 267.9820 -113515.1157 1244.0825 3.1790 0.0000 35245.1642 -52976.8843 308.7962 -88222.0485 -52792.8062 309.2224 -11937.2160 254.7654 454521.7997 -24.8722 -19.1561 SMD 455900 -7.5807 -12.6696 1.43206 0 0 -212.975 PRESSURE: 455900 -11980.3 334.064 -464.602 334.064 -12274 81.7704 -442.524 87.4926 -13028.1 GPRESSURE: 455900 260.5 236.603 -329.237 237.798 186.796 44.9416 -190.837 -30.2404 -1080.22 PRESSAVG: 455900 579.175 -26.3062 -66.3398 -26.3062 671.025 -75.9693 -44.0228 -74.5127 -1106.93 GPRESSAVG: 455900 576.38 -23.845 -70.0078 -20.4368 669.46 -77.3857 -47.6669 -83.0421 -1119.47 ENERGY: 455900 6375.3982 12275.1603 5071.9497 247.2188 -113305.2551 1113.2822 4.1636 0.0000 35246.4005 -52971.6818 308.8070 -88218.0823 -52784.8969 309.3707 -12427.4740 -210.9763 455166.0337 47.7570 42.1227 SMD 456000 -7.72626 -12.6017 1.45495 0 0 -221.272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 456000 -12052.3 69.069 55.3169 69.069 -11707.4 85.4295 78.6152 76.7141 -13011.9 GPRESSURE: 456000 692.68 -86.2724 127.318 52.2914 847.766 93.3732 -75.8368 -72.6744 -816.935 PRESSAVG: 456000 513.485 4.21003 -41.0146 4.21003 662.317 -49.0794 -15.6612 -53.4296 -1164.93 GPRESSAVG: 456000 510.815 10.9271 -43.619 -7.59609 666.223 -47.0054 -18.7049 -43.9547 -1160.27 TIMING: 456000 CPU: 10400.1, 0.0227497/step Wall: 10400.1, 0.0227497/step, 35.0346 hours remaining, 175.964844 MB of memory 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 6437.6197 12173.9239 5091.7450 248.6233 -113187.3874 1112.5789 4.9909 0.0000 35160.1041 -52957.8017 308.0510 -88117.9058 -52774.2796 309.2340 -12257.2056 241.1703 455594.3563 3.6230 5.5902 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 -7.40537 -13.1587 1.03998 0 0 -77.4621 PRESSURE: 456100 -11717.4 -365.218 -269.921 -365.218 -11842.5 -89.3711 -245.841 -103.458 -12855.8 GPRESSURE: 456100 680.463 -150.283 -217.937 -215.883 540.984 -94.0054 -150.381 -120.476 -857.448 PRESSAVG: 456100 466.163 16.6187 -82.1122 16.6187 686.925 -116.628 -63.7386 -126.265 -1110.9 GPRESSAVG: 456100 466.637 -4.54495 -68.9016 23.2753 676.984 -120.912 -72.052 -129.11 -1105.81 ENERGY: 456100 6398.5632 12257.9697 5072.4063 259.1729 -113346.8541 1097.6632 2.2075 0.0000 35294.7106 -52964.1608 309.2303 -88258.8714 -52778.3895 309.3872 -12138.5356 121.3328 454966.4068 14.0625 12.6042 SMD 456200 -7.71206 -12.9596 1.39289 0 0 -200.41 PRESSURE: 456200 -12019 -100.027 -298.798 -100.027 -12114 -112.61 -282.541 -121.115 -12989.2 GPRESSURE: 456200 439.903 -63.9238 33.7209 53.6446 404.134 -40.3747 -37.2136 -200.413 -977.886 PRESSAVG: 456200 533.532 -122.472 -83.0326 -122.472 601.841 -138.281 -66.2567 -147.737 -1155.85 GPRESSAVG: 456200 526.453 -118.324 -76.1477 -129.66 602.808 -138.477 -56.1534 -137.966 -1166.52 ENERGY: 456200 6334.4180 12198.5903 4993.8645 234.6044 -113495.1326 1243.7860 1.8462 0.0000 35435.7872 -53052.2359 310.4663 -88488.0231 -52866.1088 308.9313 -12374.0828 -44.6163 456148.0527 -6.8264 -12.4196 LDB: ============= START OF LOAD BALANCING ============== 10413.4 LDB: ============== END OF LOAD BALANCING =============== 10413.4 SMD 456300 -7.69858 -13.4199 1.61968 0 0 -279.54 PRESSURE: 456300 -11907.2 66.574 -79.7935 66.574 -11586.9 -86.1265 -60.9824 -102.247 -13547.3 GPRESSURE: 456300 273.908 -10.2543 57.0019 100.099 567.397 -9.55109 -101.547 6.89404 -1591.95 PRESSAVG: 456300 595.26 -65.0677 -1.77743 -65.0677 610.785 -150.332 14.7105 -164.081 -1219.24 GPRESSAVG: 456300 595.682 -58.4363 -5.78461 -59.7942 618.671 -144.023 11.1277 -181.688 -1210.11 ENERGY: 456300 6365.8650 12332.5864 5032.9369 240.7000 -113295.7836 963.5276 1.3589 0.0000 35184.6976 -53174.1111 308.2664 -88358.8087 -52984.6937 308.7957 -12347.1149 -250.2153 456519.2530 -4.3997 1.4127 LDB: ============= START OF LOAD BALANCING ============== 10415.7 LDB: TIME 10415.7 LOAD: AVG 1.56459 MAX 1.61286 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28539 LDB: TIME 10415.7 LOAD: AVG 1.56459 MAX 1.61286 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28539 LDB: ============== END OF LOAD BALANCING =============== 10415.7 SMD 456400 -8.09752 -13.2288 1.5853 0 0 -267.944 PRESSURE: 456400 -11353.4 -204.102 277.081 -204.102 -11714.7 -62.4942 292.446 -61.8233 -12866.4 GPRESSURE: 456400 520.48 -221.406 134.604 -228.007 475.496 -137.02 275.219 -0.407612 -990.736 PRESSAVG: 456400 681.226 -124.774 -13.7239 -124.774 570.17 -46.7226 -0.429555 -51.5305 -1134.94 GPRESSAVG: 456400 683.993 -130.001 -23.8862 -129.485 571.401 -52.1013 8.52502 -35.2216 -1138.62 ENERGY: 456400 6376.9709 12253.4448 5028.8743 246.7592 -113401.7182 1219.9253 0.9572 0.0000 35122.1275 -53152.6590 307.7182 -88274.7865 -52970.1565 309.1981 -11978.1889 1.7467 456430.3882 38.8183 38.9251 SMD 456500 -7.86282 -13.3035 1.60686 0 0 -275.783 PRESSURE: 456500 -11571.9 -351.049 137.554 -351.049 -11414 -11.5355 152.885 -12.7356 -13028.9 GPRESSURE: 456500 796.966 -248.175 138.285 -31.1397 902.184 -113.622 283.21 -47.3616 -701.169 PRESSAVG: 456500 609.25 -158.607 25.2729 -158.607 536.604 -14.5134 44.1172 -18.9627 -1136.87 GPRESSAVG: 456500 612.733 -148.296 23.9141 -152.561 536.608 -12.5502 37.8641 -29.019 -1136.6 ENERGY: 456500 6320.7026 12125.1699 5041.8537 227.9360 -113434.2609 1230.7513 1.7106 0.0000 35438.8501 -53047.2866 310.4932 -88486.1367 -52848.8149 309.4913 -12004.9271 332.6602 455142.0144 2.9931 4.2467 SMD 456600 -7.75865 -13.3414 1.64547 0 0 -289.542 PRESSURE: 456600 -12182.9 -92.2814 -51.6111 -92.2814 -11885.2 -237.104 -32.1099 -248.272 -13743.7 GPRESSURE: 456600 -79.6876 -5.55445 -12.2198 -17.8171 434.983 -45.9507 87.0248 -259.227 -1612.32 PRESSAVG: 456600 483.507 -209.732 131.471 -209.732 686.059 27.1142 151.555 20.0835 -1095.43 GPRESSAVG: 456600 487.44 -207.617 146.49 -211.258 673.612 32.8701 136.794 14.9728 -1089.67 ENERGY: 456600 6387.3614 12235.1802 5088.1559 254.5478 -113202.9097 1007.8948 2.5002 0.0000 35128.0335 -53099.2359 307.7700 -88227.2694 -52908.8021 308.7995 -12603.9244 -419.0083 456793.3973 24.7126 23.7953 SMD 456700 -7.79698 -13.3362 1.36841 0 0 -193.642 PRESSURE: 456700 -11488.1 -138.979 182.561 -138.979 -11142 40.3012 202.201 25.5501 -13003.9 GPRESSURE: 456700 656.873 -142.97 112.228 -100.839 1022.04 152.87 204.587 70.7187 -802.651 PRESSAVG: 456700 475.735 -144.778 64.5338 -144.778 699.459 -18.6165 84.1505 -32.4441 -1278.38 GPRESSAVG: 456700 462.361 -152.159 45.2991 -139.705 710.349 -13.2454 96.8885 -25.4753 -1275.89 ENERGY: 456700 6396.9300 12315.4035 5064.4786 241.4523 -113690.9516 1464.2828 3.1081 0.0000 35149.1004 -53056.1960 307.9546 -88205.2964 -52872.8403 308.7723 -11877.9771 292.0874 455110.8438 -34.3946 -34.3948 SMD 456800 -7.84034 -13.3391 1.74053 0 0 -323.263 PRESSURE: 456800 -12580 -157.931 58.7014 -157.931 -11600.2 122.636 83.7733 108.179 -13935.5 GPRESSURE: 456800 92.5864 -369.534 -87.787 -35.62 657.88 98.6042 107.241 65.9973 -1696.25 PRESSAVG: 456800 442.843 -127.797 88.9379 -127.797 714.765 -28.0123 110.517 -39.6415 -1169.68 GPRESSAVG: 456800 453.321 -137.976 98.6608 -139.703 710.457 -29.6867 116.296 -36.04 -1180.68 ENERGY: 456800 6392.5802 12283.8216 5123.4708 240.8871 -113179.1490 991.3721 3.4647 0.0000 35027.3763 -53116.1760 306.8881 -88143.5523 -52927.2192 309.0807 -12705.2393 -315.2619 456598.0441 -4.0250 -5.6335 SMD 456900 -7.81533 -13.1264 1.87446 0 0 -370.134 PRESSURE: 456900 -11784.2 -313.186 -86.7414 -313.186 -11261.3 30.8783 -70.752 12.9942 -12934.9 GPRESSURE: 456900 908.866 -284.49 81.6666 -155.308 1054.9 56.6148 249.272 -61.4832 -781.525 PRESSAVG: 456900 456.02 -150.366 25.5159 -150.366 656.335 -26.3176 47.5472 -45.6057 -1107.41 GPRESSAVG: 456900 453.886 -142.88 25.078 -139.491 652.039 -30.7633 41.6121 -53.5491 -1105.72 ENERGY: 456900 6356.6366 12273.0879 5086.2907 251.8193 -113366.9280 1276.9892 2.8939 0.0000 34993.6697 -53125.5407 306.5928 -88119.2104 -52944.7552 307.9213 -11993.4863 394.0800 455112.1667 1.6468 0.0672 SMD 457000 -7.51294 -13.1369 2.08016 0 0 -441.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 457000 -12189.7 24.4495 -29.5982 24.4495 -11612.5 -130.7 3.19216 -141.788 -13440.1 GPRESSURE: 457000 -32.0657 -15.8086 -182.056 47.5223 548.078 16.3956 62.7083 -43.9035 -1643.99 PRESSAVG: 457000 495.782 -195.937 122.116 -195.937 672.156 -156.315 140.348 -170 -1121.3 GPRESSAVG: 457000 484.787 -190.191 113.61 -191.982 670.335 -153.421 141.531 -170.706 -1115.81 TIMING: 457000 CPU: 10423, 0.022848/step Wall: 10423, 0.022848/step, 35.1796 hours remaining, 175.964844 MB of memory 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 6420.4858 12257.5918 5016.9523 253.0008 -113467.7118 1075.5787 2.6062 0.0000 35270.6980 -53170.7982 309.0199 -88441.4962 -52987.3365 308.4553 -12414.0688 -375.9930 455589.8531 15.5458 13.1032 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 -8.01998 -12.897 1.12732 0 0 -111.278 PRESSURE: 457100 -11373.6 -480.363 86.3359 -480.363 -11390.7 -379.6 107.488 -403.266 -13405.6 GPRESSURE: 457100 590.808 -332.085 6.61277 -251.133 901.607 -243.239 -142.54 -363.741 -1153.75 PRESSAVG: 457100 606.375 -116.329 -13.2506 -116.329 688.119 -182.231 10.7558 -196.035 -1287.66 GPRESSAVG: 457100 604.318 -116.16 -17.6831 -117.871 688.908 -198.168 18.0974 -192.81 -1287.49 ENERGY: 457100 6385.6337 12179.5857 5069.3624 238.6346 -113479.9984 1294.0501 3.6012 0.0000 35109.4978 -53199.6328 307.6076 -88309.1306 -53019.9069 308.7298 -12056.6379 112.8895 455189.5753 2.2778 1.9126 SMD 457200 -7.94481 -13.0647 1.60546 0 0 -277.727 PRESSURE: 457200 -11902.3 -461.707 -347.478 -461.707 -11372 25.486 -328.979 -0.520268 -13587.6 GPRESSURE: 457200 260.334 -410.472 -232.76 -321.857 665.285 161.23 -266.447 -19.7045 -1424.6 PRESSAVG: 457200 573.028 -194.576 -20.5843 -194.576 765.963 -124.784 -1.28251 -148.284 -1287.62 GPRESSAVG: 457200 581.326 -192.4 -9.37363 -206.838 775.213 -109.03 -3.2682 -147.745 -1282.6 ENERGY: 457200 6329.2361 12328.2677 5068.0431 246.3837 -113364.6607 1140.9863 4.2657 0.0000 34988.1058 -53259.3723 306.5440 -88247.4781 -53075.5881 307.4342 -12287.3300 -166.3272 455718.3721 17.1238 24.6459 SMD 457300 -7.56853 -12.8783 1.8557 0 0 -365.009 PRESSURE: 457300 -11297.7 -146.557 -256.196 -146.557 -11287.6 69.017 -240.367 48.6503 -13423.3 GPRESSURE: 457300 760.369 -71.6032 -42.4449 -151.806 942.787 -276.341 -311.424 -217.21 -993.989 PRESSAVG: 457300 474.685 -127.934 -31.2295 -127.934 786.142 -25.1344 -9.8943 -54.2929 -1263.17 GPRESSAVG: 457300 482.12 -126.968 -22.77 -128.554 776.708 -31.6105 -6.93447 -58.0546 -1270.58 ENERGY: 457300 6406.8519 12417.4209 5056.9694 245.1550 -113587.1287 1309.6762 2.4830 0.0000 34853.9321 -53294.6402 305.3685 -88148.5723 -53114.1583 308.4549 -12002.8580 236.3889 455391.2548 -0.7797 -3.9171 SMD 457400 -8.0751 -12.988 1.68457 0 0 -305.905 PRESSURE: 457400 -12157.5 -487.971 18.1166 -487.971 -12509 -321.197 38.2796 -344.446 -14254.5 GPRESSURE: 457400 -69.4272 -242.928 169.139 -275.032 115.287 -356.093 199.082 -262.498 -1581.91 PRESSAVG: 457400 526.374 -82.9621 25.6393 -82.9621 738.403 -2.35214 42.62 -24.2065 -1345.74 GPRESSAVG: 457400 518.788 -87.5413 14.4375 -87.0282 745.975 -5.96183 42.5446 -9.39384 -1342.13 ENERGY: 457400 6370.2820 12160.0470 5078.2110 230.3131 -113329.3240 917.7607 2.5559 0.0000 35261.1229 -53309.0313 308.9360 -88570.1542 -53122.0139 307.7465 -12973.6777 -512.0161 455486.1882 -26.9894 -25.7883 SMD 457500 -7.82798 -13.2816 2.0348 0 0 -427.922 PRESSURE: 457500 -11998.2 -407.966 24.2946 -407.966 -11556.6 -101.075 43.0791 -119.29 -13235.6 GPRESSURE: 457500 218.059 -205.259 163.042 -172.116 398.711 -98.8439 -20.9177 -154.975 -973.935 PRESSAVG: 457500 458.421 -199.324 -55.3366 -199.324 708.678 -12.5284 -37.5737 -30.9609 -1163.03 GPRESSAVG: 457500 456.422 -200.508 -48.5856 -197.687 702.165 -9.08217 -44.7148 -36.8193 -1159.48 ENERGY: 457500 6344.4735 12347.4493 5085.8442 251.7693 -113217.9222 921.3176 1.7680 0.0000 34974.8393 -53290.4610 306.4278 -88265.3003 -53097.6630 308.7480 -12263.4635 -119.0550 455142.3915 1.3551 -0.2979 SMD 457600 -7.81369 -13.1621 2.05585 0 0 -435.582 PRESSURE: 457600 -11635 -313.52 171.059 -313.52 -11394.4 -218.375 185.255 -221.998 -13079.9 GPRESSURE: 457600 545.477 -90.8258 122.715 -172.974 868.517 -1.46947 -41.8512 43.9758 -1018.05 PRESSAVG: 457600 581.373 -240.08 4.22882 -240.08 687.478 -76.6244 19.4941 -86.9243 -1220.86 GPRESSAVG: 457600 587.971 -247.873 -6.78767 -239.453 689.502 -77.2517 19.6976 -93.7718 -1233.53 ENERGY: 457600 6291.6551 12236.7694 5103.6163 249.0118 -113502.0650 1225.1479 1.1846 0.0000 35095.6141 -53299.0658 307.4859 -88394.6799 -53111.2625 308.4249 -12036.4432 131.9810 454565.7486 15.9978 14.6486 SMD 457700 -7.96031 -13.0589 1.76355 0 0 -334.384 PRESSURE: 457700 -11866.3 -200.225 227.446 -200.225 -11237 -38.2287 242.464 -42.0126 -12942.9 GPRESSURE: 457700 510.788 -45.0215 195.77 56.4274 979.58 -131.276 313.483 -133.754 -989.866 PRESSAVG: 457700 345.061 -182.169 94.996 -182.169 809.103 1.01046 108.66 -1.62006 -1261.88 GPRESSAVG: 457700 351.282 -178.57 97.416 -183.73 806.4 8.7084 111.564 -2.18197 -1253.88 ENERGY: 457700 6346.1419 12337.1181 5070.7202 250.4507 -113472.8000 1058.7562 1.1424 0.0000 35128.4990 -53279.9716 307.7741 -88408.4705 -53098.3424 308.2105 -12015.4239 166.8340 454507.1404 -35.9056 -32.0662 SMD 457800 -7.894 -13.3476 1.92174 0 0 -389.686 PRESSURE: 457800 -11313.5 -449.551 -196.018 -449.551 -11139.6 72.3473 -182.902 56.8712 -13212.5 GPRESSURE: 457800 806.029 -125.769 -127.33 -298.302 1110.73 -39.3094 42.5854 -143.581 -1289.22 PRESSAVG: 457800 325.395 -216.675 -36.0433 -216.675 822.23 48.8234 -22.546 40.5045 -1203.11 GPRESSAVG: 457800 323.05 -203.18 -30.0412 -206.216 822.966 48.1686 -25.0195 34.9324 -1198.29 ENERGY: 457800 6263.8171 12210.3543 5059.4517 257.5067 -113507.5575 1277.3308 1.5472 0.0000 35197.1573 -53240.3924 308.3756 -88437.5497 -53053.8536 308.2473 -11888.5301 209.1793 454426.8647 -18.4937 -17.4252 SMD 457900 -7.79819 -13.2674 1.52362 0 0 -251.728 PRESSURE: 457900 -12638.8 -233.825 -322.544 -233.825 -12239.5 -69.4062 -300.989 -76.995 -13668.5 GPRESSURE: 457900 -420.484 -235.571 23.1743 -194.239 63.8519 -205.655 -235.834 -111.165 -1534.69 PRESSAVG: 457900 406.361 -196.276 -49.3596 -196.276 751.067 -88.3642 -33.753 -103.489 -1037.29 GPRESSAVG: 457900 400.222 -200.367 -51.6173 -198.42 759.901 -100.032 -24.748 -86.9617 -1048.03 ENERGY: 457900 6337.8583 12233.7773 5038.1018 229.9690 -113238.9116 1026.0575 1.3930 0.0000 35141.7355 -53230.0191 307.8900 -88371.7546 -53042.4707 308.7613 -12848.9005 -630.4399 455679.0881 40.0460 37.3635 SMD 458000 -7.91367 -13.2141 1.66254 0 0 -300.338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 458000 -11816.2 -155.106 -310.741 -155.106 -11652.9 5.1418 -289.635 6.46211 -12861 GPRESSURE: 458000 652.575 -177.11 -96.8688 -214.407 896.887 9.43607 -198.136 155.764 -647.33 PRESSAVG: 458000 380.006 -151.419 -77.1795 -151.419 652.587 18.422 -55.3888 14.1172 -1041.41 GPRESSAVG: 458000 378.885 -173.468 -76.8711 -149.345 655.927 34.1962 -66.4098 7.2757 -1033.04 TIMING: 458000 CPU: 10445.9, 0.0229806/step Wall: 10445.9, 0.0229806/step, 35.3774 hours remaining, 175.964844 MB of memory 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 6388.8397 12301.0265 5026.3483 243.6834 -113776.6982 1525.6999 1.6000 0.0000 34978.2254 -53311.2750 306.4575 -88289.5004 -53128.8653 308.5070 -12110.0532 300.7106 454866.5251 -2.9378 0.5906 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 -8.04493 -13.0496 1.63499 0 0 -291.114 PRESSURE: 458100 -12744.3 -32.0086 138.991 -32.0086 -11762.5 -97.116 154.024 -89.2478 -13761.7 GPRESSURE: 458100 -51.5998 -58.2938 82.4728 -144.314 598.928 -126.447 130.872 63.5849 -1535.67 PRESSAVG: 458100 393.937 -119.542 -103.952 -119.542 746.25 11.9884 -85.7915 16.879 -1116.45 GPRESSAVG: 458100 399.751 -106.943 -99.6331 -127.049 741.565 3.65667 -84.2996 18.779 -1117.79 ENERGY: 458100 6362.6344 12138.7881 5062.0758 253.2072 -113473.9829 1136.4173 1.2556 0.0000 35153.1889 -53366.4155 307.9904 -88519.6044 -53177.3790 307.9268 -12756.1758 -329.4473 455864.2633 7.9132 7.8404 SMD 458200 -7.76114 -13.2599 1.96786 0 0 -407.1 PRESSURE: 458200 -11660.3 -47.0438 -113.456 -47.0438 -11249.9 77.0981 -91.224 85.7959 -12754.4 GPRESSURE: 458200 721.544 -120.024 -53.1018 40.9053 1006.6 21.2672 -59.0075 21.1141 -807.453 PRESSAVG: 458200 381.665 -102.883 -40.4697 -102.883 748.263 -90.7132 -21.7119 -84.3248 -1110.51 GPRESSAVG: 458200 371.711 -93.5878 -41.5754 -102.39 739.138 -89.1473 -21.2272 -79.531 -1107.66 ENERGY: 458200 6367.3562 12245.4580 5067.4883 245.8850 -113743.7130 1434.1925 1.5488 0.0000 35000.7430 -53381.0411 306.6547 -88381.7841 -53197.4033 307.7903 -11888.2028 306.8970 456002.3397 6.4723 1.0629 SMD 458300 -7.97213 -13.125 2.06097 0 0 -439.793 PRESSURE: 458300 -11967.4 66.1996 -166.705 66.1996 -11601.8 -49.1743 -145.313 -48.9284 -12596.9 GPRESSURE: 458300 361.505 59.3599 -242.569 -55.4027 613.498 -119.544 -13.4239 -46.1332 -898.96 PRESSAVG: 458300 410.013 -36.6878 -19.7399 -36.6878 625.175 -34.7436 -3.83508 -30.5413 -1050.65 GPRESSAVG: 458300 412.86 -37.7866 -16.0626 -36.7224 628.087 -41.8272 5.72504 -35.4159 -1050.54 ENERGY: 458300 6347.3749 12141.1642 5057.6637 253.7579 -113415.8905 1069.4156 1.7956 0.0000 35170.0124 -53374.7063 308.1378 -88544.7187 -53184.0352 307.3541 -12055.3675 25.3476 456345.9985 -5.1548 -3.1973 SMD 458400 -8.19913 -13.1983 1.89188 0 0 -381.4 PRESSURE: 458400 -11608 -130.91 15.9604 -130.91 -11720 -374.402 38.2154 -361.224 -12808.8 GPRESSURE: 458400 602.219 -205.385 134.495 -282.28 709.894 -243.756 32.1175 -292.836 -997.035 PRESSAVG: 458400 493.366 -86.6058 -52.3718 -86.6058 661.444 -100.957 -30.679 -94.398 -1135.9 GPRESSAVG: 458400 487.481 -92.491 -47.7751 -90.4285 663.31 -97.8166 -44.2603 -91.4082 -1140.7 ENERGY: 458400 6339.5420 12171.8378 5067.9309 244.7512 -113436.3068 1194.8666 2.4325 0.0000 34984.4212 -53430.5247 306.5117 -88414.9458 -53244.0785 307.4408 -12045.6050 105.0258 455311.8293 6.3029 3.3630 SMD 458500 -7.86666 -13.4766 1.65716 0 0 -300.205 PRESSURE: 458500 -11666.5 -112.318 142.266 -112.318 -11356 -94.8065 162.817 -90.597 -13017.5 GPRESSURE: 458500 774.268 18.2821 286.019 -118.338 909.227 -137.901 81.3076 -0.447859 -914.473 PRESSAVG: 458500 546.171 -69.7172 -24.7089 -69.7172 676.549 -45.0072 -0.0869208 -35.2748 -1247.69 GPRESSAVG: 458500 553.24 -69.1318 -40.1787 -64.4862 676.139 -54.7786 1.88537 -24.4126 -1246.67 ENERGY: 458500 6360.3264 12348.3962 5002.8627 259.9126 -113700.0259 1241.7294 1.7789 0.0000 35081.6019 -53403.4177 307.3632 -88485.0196 -53209.6155 307.9847 -12013.3188 256.3410 454577.8273 -8.3226 -5.7640 SMD 458600 -8.05176 -13.2652 1.727 0 0 -324.815 PRESSURE: 458600 -11881.9 101.378 -166.683 101.378 -11999.8 -165.505 -158.611 -157.298 -13020.8 GPRESSURE: 458600 289.658 151.577 -114.301 147.493 436.778 -35.7383 -2.48692 98.7361 -1173.61 PRESSAVG: 458600 389.727 -65.4469 26.5439 -65.4469 731.02 -85.5168 39.7927 -76.9713 -1110.91 GPRESSAVG: 458600 390.54 -60.9416 32.45 -71.5077 732.688 -76.6411 42.146 -89.5972 -1113.46 ENERGY: 458600 6267.2106 12181.1431 5033.4778 241.7244 -113364.4292 1022.7064 1.6043 0.0000 35051.5110 -53565.0518 307.0995 -88616.5627 -53377.2160 306.6287 -12300.8193 -149.0566 455615.4309 3.2777 3.2548 SMD 458700 -7.82391 -13.1518 1.72152 0 0 -323.259 PRESSURE: 458700 -11535.2 -506.038 30.9111 -506.038 -12043 276.811 38.6436 284.414 -13571.3 GPRESSURE: 458700 306.902 -200.714 42.3685 -370.907 361.23 -41.6535 137.947 287.255 -1417.01 PRESSAVG: 458700 520.927 -147.607 62.4363 -147.607 600.607 85.6806 68.9044 92.4097 -1182.39 GPRESSAVG: 458700 514.912 -143.196 55.3517 -139.876 604.774 82.4592 80.8473 94.3361 -1180.66 ENERGY: 458700 6339.9208 12151.0300 5015.2642 240.8130 -113366.5410 1062.1636 0.9836 0.0000 35029.8697 -53526.4959 306.9099 -88556.3656 -53337.0281 307.9005 -12383.1692 -249.6265 455255.1085 -20.2848 -20.3245 SMD 458800 -7.62695 -12.9365 2.1612 0 0 -476.35 PRESSURE: 458800 -11867.2 -205.777 264.578 -205.777 -11028.1 -30.7258 270.196 -31.2422 -13754.3 GPRESSURE: 458800 856.107 -201.064 181.682 -186.333 845.824 47.2859 268.118 -125.69 -1184.05 PRESSAVG: 458800 536.941 -56.1527 52.7865 -56.1527 628.768 49.2461 60.3854 49.7681 -1142.72 GPRESSAVG: 458800 542.05 -58.4865 50.4181 -54.257 623.314 57.3421 53.7434 33.382 -1131.73 ENERGY: 458800 6408.6740 12173.8394 5092.1682 218.7851 -113697.1478 1239.7939 0.6676 0.0000 35042.4552 -53520.7643 307.0202 -88563.2195 -53330.2425 307.7395 -12216.5164 172.6278 454293.7343 7.6639 11.2132 SMD 458900 -7.49984 -13.0555 1.98114 0 0 -414.145 PRESSURE: 458900 -11684.6 -39.2233 100.348 -39.2233 -11146.5 127.014 126.756 129.864 -13225.4 GPRESSURE: 458900 554.048 -7.59384 -16.2792 -215.115 857.791 203.68 74.7724 94.4428 -1126.33 PRESSAVG: 458900 439.511 -139.448 -24.3977 -139.448 710.469 -39.5396 -7.87902 -39.5919 -1116.82 GPRESSAVG: 458900 434.442 -144.15 -10.749 -142.89 714.521 -47.7918 -17.8525 -28.0898 -1120.28 ENERGY: 458900 6310.2451 12195.8082 5008.8517 231.8126 -113396.6596 1051.0409 2.8249 0.0000 35050.5104 -53545.5659 307.0908 -88596.0763 -53357.9679 307.4798 -12018.8468 95.1710 454244.8679 11.0535 9.5612 SMD 459000 -7.62946 -13.0599 1.99605 0 0 -419.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 459000 -11492.9 -17.1397 378.485 -17.1397 -11337.7 328.352 389.247 325.662 -13267.4 GPRESSURE: 459000 734.866 7.38217 403.516 24.2125 685.249 352.394 379.027 305.769 -1023.59 PRESSAVG: 459000 507.848 -67.1292 161.282 -67.1292 535.636 -26.8134 180.299 -22.0954 -1086.73 GPRESSAVG: 459000 507.46 -72.9783 157.693 -60.9963 527.863 -21.4619 178.142 -21.6957 -1089.94 TIMING: 459000 CPU: 10468.8, 0.0228707/step Wall: 10468.8, 0.0228707/step, 35.2019 hours remaining, 175.964844 MB of memory 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 6340.2968 12271.6014 5049.3949 249.7129 -113517.3662 1177.1966 2.8542 0.0000 34904.3352 -53521.9742 305.8101 -88426.3094 -53342.8815 307.1781 -12032.6554 132.1757 453816.9493 -14.4165 -18.2070 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 -7.20588 -12.5749 1.65215 0 0 -300.55 PRESSURE: 459100 -11326.5 -203.109 500.988 -203.109 -11781.4 100.87 521.211 87.3642 -13570.7 GPRESSURE: 459100 994.167 -136.894 227.69 -209.817 592.744 -57.1831 301.552 -13.5844 -1470.43 PRESSAVG: 459100 564.025 -70.9547 190.747 -70.9547 642.714 17.4624 211.903 4.753 -1190.46 GPRESSAVG: 459100 570.806 -57.377 186.599 -83.9248 640.792 7.49246 230.974 12.7692 -1184.55 ENERGY: 459100 6289.0590 12100.3223 5115.3751 249.7337 -113526.9975 1164.9728 3.7521 0.0000 35031.5841 -53572.1984 306.9250 -88603.7824 -53382.0212 306.9828 -12226.1936 38.8264 454439.8334 5.4264 9.0176 SMD 459200 -7.48536 -12.3627 1.37145 0 0 -203.383 PRESSURE: 459200 -12054.9 -58.633 616.27 -58.633 -12193.5 -121.774 637.481 -135.335 -12833 GPRESSURE: 459200 273.919 62.5719 413.722 -19.2706 284.543 66.4065 381.098 -157.514 -1192.64 PRESSAVG: 459200 491.279 -15.7802 228.208 -15.7802 520.415 -18.0475 251.306 -29.0728 -989.185 GPRESSAVG: 459200 486.505 -29.1366 221.845 -5.63881 522.784 -1.86971 241.567 -44.7885 -996.023 ENERGY: 459200 6391.7959 12293.8493 5034.9571 247.4063 -113620.3204 1316.0839 3.4539 0.0000 34754.3890 -53578.3850 304.4963 -88332.7740 -53398.3015 307.2576 -12360.4523 -211.3919 454635.3955 7.5033 4.4220 SMD 459300 -7.9359 -12.9054 1.34819 0 0 -195.65 PRESSURE: 459300 -11527 555.274 231.351 555.274 -12029.5 -62.6659 244.127 -68.9961 -12957.9 GPRESSURE: 459300 778.95 285.27 251.291 480.333 698.1 190.299 243.738 45.4881 -648.468 PRESSAVG: 459300 500.585 -28.3593 60.6456 -28.3593 579.219 -113.564 74.8992 -123.315 -1023.92 GPRESSAVG: 459300 502.655 -27.7144 68.9355 -32.1052 582.448 -118.91 63.7887 -115.158 -1027.83 ENERGY: 459300 6361.8725 12158.7370 5113.5546 254.9353 -113744.8896 1295.9179 1.8757 0.0000 34920.0187 -53637.9780 305.9475 -88557.9967 -53453.2786 307.4292 -12171.4516 276.1942 454567.6632 18.6265 19.0898 SMD 459400 -7.61724 -12.9464 1.72278 0 0 -326.126 PRESSURE: 459400 -11443.7 -9.5114 387.692 -9.5114 -11612.1 -332.449 401.704 -335.973 -13379.4 GPRESSURE: 459400 581.27 -103.933 377.117 33.7498 387.349 -137.551 549.595 -238.402 -1023.87 PRESSAVG: 459400 603.227 87.1979 140.078 87.1979 569.36 -79.9611 156.13 -86.8029 -1111.39 GPRESSAVG: 459400 599.004 88.2145 139.095 77.6097 568.721 -75.3465 168.892 -89.0175 -1110.4 ENERGY: 459400 6356.8301 12307.3478 5003.5802 245.6026 -113681.5930 1154.9831 1.6949 0.0000 34964.2518 -53647.3024 306.3350 -88611.5542 -53464.0045 307.7690 -12145.0901 -18.4179 454314.7863 20.3974 19.1073 SMD 459500 -7.42594 -13.0586 1.91732 0 0 -394.055 PRESSURE: 459500 -11440.7 199.689 59.788 199.689 -11495.2 -266.16 71.2969 -271.369 -13795.6 GPRESSURE: 459500 523.37 31.7107 108.557 147.192 690.512 -197.83 -11.8642 -166.835 -1550.74 PRESSAVG: 459500 464.361 105.295 114.96 105.295 767.367 0.155096 131.478 -7.68165 -1257.55 GPRESSAVG: 459500 474.761 98.295 121.134 104.135 766.893 -14.9842 132.61 -7.0887 -1256.02 ENERGY: 459500 6319.5005 12117.9422 5041.3306 249.0667 -113406.9058 1023.5964 1.3262 0.0000 34989.8246 -53664.3187 306.5591 -88654.1433 -53472.7936 307.7496 -12243.8449 -112.2866 453587.8200 -8.6076 -4.7892 SMD 459600 -7.96322 -13.0245 1.80495 0 0 -355.368 PRESSURE: 459600 -11303.3 45.1826 -16.431 45.1826 -12309.8 -410.09 -8.94773 -417.151 -13581.6 GPRESSURE: 459600 877.849 -149.886 21.0441 -134.865 669.01 -121.309 22.7358 -133.852 -1202.68 PRESSAVG: 459600 619.465 -29.781 138.108 -29.781 649.946 -162.008 145.226 -164.585 -1239.61 GPRESSAVG: 459600 616.198 -12.6997 126.643 -23.3106 660.217 -150.612 140.21 -159.935 -1233.41 ENERGY: 459600 6264.3883 12153.1636 5063.0079 259.7403 -113609.1348 1170.2147 2.4155 0.0000 35086.5368 -53609.6677 307.4064 -88696.2045 -53422.6513 307.5029 -12398.2132 114.7262 453308.3739 9.9328 14.3343 SMD 459700 -7.72509 -13.0119 1.83302 0 0 -365.468 PRESSURE: 459700 -11338.9 216.992 168.112 216.992 -11924 -514.63 168.626 -523.871 -13604.8 GPRESSURE: 459700 830.597 61.8965 333.826 26.2375 450.784 -411.295 153.796 -246.303 -1467.59 PRESSAVG: 459700 799.768 -29.346 170.506 -29.346 594.211 -150.827 173.735 -157.756 -1293.61 GPRESSAVG: 459700 796.771 -39.6489 178.147 -30.2033 588.194 -145.089 172.87 -166.128 -1298.42 ENERGY: 459700 6338.4241 12085.9798 5036.3991 230.0706 -113434.4271 1022.2287 1.7468 0.0000 35105.3700 -53614.2079 307.5714 -88719.5779 -53422.1969 307.2587 -12289.2408 -62.0689 453444.1943 33.4578 28.8485 SMD 459800 -7.4302 -12.9474 1.85407 0 0 -373.127 PRESSURE: 459800 -11283.2 123.053 340.997 123.053 -11599.4 -225.91 337.729 -230.498 -13389.2 GPRESSURE: 459800 736.302 -12.8544 379.56 142.302 693.585 -235.325 217.746 9.24526 -1169.96 PRESSAVG: 459800 629.54 15.7327 148.706 15.7327 575.244 -143.454 147.789 -152.585 -1278.51 GPRESSAVG: 459800 630.003 23.6396 155.313 12.356 562.863 -152.604 144.338 -144.354 -1282.35 ENERGY: 459800 6309.4333 12172.7737 5038.3519 237.8728 -113652.3302 1165.9377 0.6229 0.0000 35102.7253 -53624.6126 307.5482 -88727.3379 -53440.3563 307.0913 -12090.5846 86.6415 452685.7169 -24.5743 -29.8278 SMD 459900 -7.53864 -13.1432 1.51859 0 0 -256.929 PRESSURE: 459900 -11751.6 218.842 355.704 218.842 -11858.9 -367.059 362.091 -372.101 -14254.4 GPRESSURE: 459900 497.918 172.951 180.819 43.0934 649.64 -49.5149 292.318 -236.252 -1805.84 PRESSAVG: 459900 774.452 85.6801 182.614 85.6801 673.774 -147.395 183.445 -152.454 -1397.82 GPRESSAVG: 459900 782.997 70.8472 174.453 88.3318 678.737 -139.547 187.381 -150.235 -1391.95 ENERGY: 459900 6330.9314 12208.6609 5001.9054 248.3898 -113561.2100 1090.2877 0.4019 0.0000 35059.0492 -53621.5838 307.1656 -88680.6330 -53432.9782 307.3795 -12621.6515 -219.4256 453648.6343 16.8036 23.2599 SMDTITLE: TS CURRENT_POSITION FORCE SMD 460000 -7.51996 -13.2601 1.44584 0 0 -232.006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 460000 -11551.1 -146.62 234.695 -146.62 -11744.5 -210.107 247.955 -211.899 -13462.7 GPRESSURE: 460000 574.792 -436.083 65.3936 -221.858 463.11 -150.565 -5.63159 -292.284 -1294.72 PRESSAVG: 460000 757.33 -159.507 152.154 -159.507 594.334 -87.1 159.031 -85.861 -1393.63 GPRESSAVG: 460000 752.053 -158.79 150.074 -161.684 600.797 -89.3679 152.697 -91.8251 -1393.59 TIMING: 460000 CPU: 10491.6, 0.0227939/step Wall: 10491.6, 0.0227939/step, 35.0772 hours remaining, 175.964844 MB of memory 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 6298.9763 12237.7629 5083.3899 232.4518 -113362.5647 1013.1994 0.3341 0.0000 34892.1663 -53604.2839 305.7035 -88496.4503 -53417.0917 307.2461 -12252.7316 -85.6071 453870.7127 -13.9885 -13.5805 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 -7.69369 -12.7457 1.83487 0 0 -367.498 PRESSURE: 460100 -12230.3 -66.1127 134.002 -66.1127 -11998.5 -447.026 144.522 -451.225 -13557.5 GPRESSURE: 460100 -32.4021 -13.0815 -195.218 -148.167 316.176 -244.833 54.5491 -318.634 -1356.22 PRESSAVG: 460100 641.732 -70.4022 106.532 -70.4022 614.62 -98.0965 118.076 -95.2251 -1154.35 GPRESSAVG: 460100 636.392 -56.6193 105.92 -76.4345 613.021 -102.044 122.01 -99.9087 -1159.88 ENERGY: 460100 6270.1596 12216.2245 5066.3652 250.5745 -113281.7424 1027.9827 0.5956 0.0000 35002.6373 -53447.2031 306.6713 -88449.8403 -53253.6975 307.1855 -12595.4187 -357.4833 456098.9823 33.9992 29.8454 SMD 460200 -8.12111 -13.0905 1.88091 0 0 -383.842 PRESSURE: 460200 -11290.2 -1.32515 451.051 -1.32515 -11242.8 -80.2843 447.028 -82.859 -13283.4 GPRESSURE: 460200 1111.08 -82.0248 278.789 -68.1771 846.099 -44.9066 276.705 -159.09 -945.691 PRESSAVG: 460200 557.091 -81.5214 135.273 -81.5214 564.752 -175.704 138.661 -182.011 -1143.84 GPRESSAVG: 460200 567.588 -89.4967 140.131 -67.1173 564.076 -164.397 145.859 -180.546 -1138.93 ENERGY: 460200 6394.4218 12209.2179 5025.1253 241.6846 -113814.4076 1461.8244 0.8227 0.0000 35070.2954 -53411.0156 307.2641 -88481.3110 -53225.9942 307.8241 -11938.8065 337.1626 454625.9675 -7.3312 -2.4219 LDB: ============= START OF LOAD BALANCING ============== 10504.8 LDB: ============== END OF LOAD BALANCING =============== 10504.8 SMD 460300 -7.38856 -13.109 1.90131 0 0 -391.275 PRESSURE: 460300 -11513.1 -203.971 740.983 -203.971 -11459 34.3115 749.365 33.0649 -13197.9 GPRESSURE: 460300 662.514 -341.583 410.818 15.6955 847.71 -220.461 605.379 -132.522 -1048.99 PRESSAVG: 460300 580.059 -94.0555 184.533 -94.0555 767.069 -148.106 182.217 -146.565 -1340.48 GPRESSAVG: 460300 575.046 -93.9574 171.643 -101.984 770.268 -158.168 180.55 -136.594 -1340.58 ENERGY: 460300 6297.2264 12314.0222 5068.2400 240.0170 -113693.6067 1143.6125 0.7769 0.0000 35241.2943 -53388.4173 308.7623 -88629.7116 -53205.5226 308.4678 -12056.6525 153.7457 455579.5441 2.2144 1.5783 LDB: ============= START OF LOAD BALANCING ============== 10507.1 LDB: TIME 10507.1 LOAD: AVG 1.55851 MAX 1.61061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27994 LDB: TIME 10507.1 LOAD: AVG 1.55851 MAX 1.61061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27994 LDB: ============== END OF LOAD BALANCING =============== 10507.1 SMD 460400 -7.85423 -13.1558 1.60624 0 0 -289.117 PRESSURE: 460400 -11917.2 97.4698 442.109 97.4698 -11782 67.0991 456.323 77.2719 -13652.1 GPRESSURE: 460400 432.669 -90.1884 254.471 86.9196 759.499 251.615 78.9091 94.3474 -1188.73 PRESSAVG: 460400 601.305 -114.87 270.346 -114.87 700.767 -49.8651 279.071 -39.2558 -1253.89 GPRESSAVG: 460400 602.933 -118.398 271.613 -104.36 695.352 -49.2692 283.391 -52.4369 -1251.23 ENERGY: 460400 6239.0323 12102.3112 5077.6653 245.1166 -113397.3038 1147.8026 1.3965 0.0000 35111.7591 -53472.2203 307.6274 -88583.9793 -53274.9596 308.2054 -12450.4334 1.1458 455975.5536 16.0605 15.6851 SMD 460500 -7.44784 -13.0543 1.4236 0 0 -226.017 PRESSURE: 460500 -11143.2 82.8372 352.222 82.8372 -11495.1 -195.098 360.725 -189.101 -13442 GPRESSURE: 460500 821.234 -93.5765 291.582 -35.1587 840.73 65.1007 254.102 29.2577 -1120.58 PRESSAVG: 460500 566.805 -75.153 267.589 -75.153 700.221 -75.9811 282.302 -68.5737 -1324.61 GPRESSAVG: 460500 562.759 -68.0322 277.948 -91.8276 704.711 -71.5444 273.464 -60.6079 -1336.03 ENERGY: 460500 6324.8335 12208.7468 5000.7485 249.2989 -113613.9611 1221.9341 1.4178 0.0000 35059.0087 -53547.9729 307.1652 -88606.9816 -53364.1849 307.6063 -12026.7821 180.4603 454855.4282 -19.1948 -22.8533 SMD 460600 -7.64956 -13.3236 1.8716 0 0 -381.996 PRESSURE: 460600 -11191.8 -212.325 320.802 -212.325 -11435.5 -161.839 335.879 -164.793 -13806.4 GPRESSURE: 460600 717.293 -352.964 174.29 -256.603 851.077 -75.9255 192.464 -68.6312 -1595.6 PRESSAVG: 460600 637.223 -147.807 203.222 -147.807 836.185 -24.0417 211.485 -23.1425 -1487.11 GPRESSAVG: 460600 627.986 -148.994 197.479 -143.811 842.057 -25.5149 218.241 -19.8931 -1486.74 ENERGY: 460600 6303.2033 12213.6806 5090.5744 256.3390 -113589.5075 1125.2148 1.5880 0.0000 34997.6118 -53601.2955 306.6273 -88598.9073 -53414.6419 307.3444 -12144.5707 -9.0767 454424.3933 -4.5681 -5.5661 SMD 460700 -7.94216 -13.1825 1.82712 0 0 -366.892 PRESSURE: 460700 -11558.2 142.775 140.222 142.775 -11630.7 146.288 150.191 141.008 -13950.2 GPRESSURE: 460700 528.14 96.6548 256.019 -114.789 716.459 118.021 1.07414 137.799 -1619.24 PRESSAVG: 460700 554.674 -120.733 87.624 -120.733 800.937 6.59275 98.266 3.00063 -1352.56 GPRESSAVG: 460700 567.975 -135.332 93.0438 -111.154 799.361 -7.55416 103.639 -6.20317 -1359.6 ENERGY: 460700 6267.9546 12234.8254 5037.4186 255.5124 -113616.3889 1088.2090 1.4104 0.0000 35202.8676 -53528.1909 308.4256 -88731.0585 -53337.4420 307.8967 -12379.7194 -124.8801 453397.7754 1.0186 2.5795 SMD 460800 -7.97422 -13.2553 1.72474 0 0 -331.67 PRESSURE: 460800 -11342.1 -1.74847 -53.673 -1.74847 -11660.7 101.354 -44.5359 104.24 -13082.6 GPRESSURE: 460800 689.326 36.3793 25.6844 93.8704 530.739 -16.3598 23.3364 -9.9931 -1166.17 PRESSAVG: 460800 635.613 -201.507 96.8302 -201.507 677.123 -22.2719 104.4 -26.2858 -1424.19 GPRESSAVG: 460800 628.877 -190.264 90.8068 -192.901 675.685 -16.5747 94.979 -30.1575 -1406.14 ENERGY: 460800 6294.9298 12151.3363 5026.9969 251.6429 -113403.9980 1017.4076 2.3547 0.0000 35128.7902 -53530.5397 307.7766 -88659.3299 -53339.0088 308.3261 -12028.4446 17.9662 454934.7774 -37.1524 -33.8582 SMD 460900 -7.96456 -12.9693 1.67472 0 0 -314.643 PRESSURE: 460900 -11888.3 3.88368 244.77 3.88368 -12019.8 314.576 261.969 318.083 -14238.4 GPRESSURE: 460900 312.583 -83.069 70.9297 -78.3448 232.217 40.6391 43.2107 -6.55301 -2031.79 PRESSAVG: 460900 649.361 -226.538 62.5997 -226.538 723.965 8.33593 74.945 13.8106 -1341.84 GPRESSAVG: 460900 662.977 -230.087 60.0017 -234.011 714.718 1.92266 79.2649 22.07 -1350.17 ENERGY: 460900 6421.4871 12236.2203 5034.1715 251.0289 -113284.0891 884.4554 2.7082 0.0000 34985.7045 -53468.3132 306.5230 -88454.0177 -53285.1815 308.1626 -12715.4863 -495.6638 453381.2289 10.4947 9.1737 SMD 461000 -8.08869 -13.4378 1.93066 0 0 -403.902 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 461000 -11954.9 -399.855 129.741 -399.855 -12234 194.095 141.259 193.028 -14108.3 GPRESSURE: 461000 319.44 -295.358 -47.2243 -345.159 298.425 287.733 -18.5783 98.6704 -1924.23 PRESSAVG: 461000 724.023 -214.56 61.0247 -214.56 641.224 25.3462 73.5372 24.5069 -1372.08 GPRESSAVG: 461000 718.987 -212.175 70.0649 -226.268 652.013 46.6701 80.9371 18.0642 -1373.02 TIMING: 461000 CPU: 10514.4, 0.0228222/step Wall: 10514.4, 0.0228222/step, 35.1146 hours remaining, 175.964844 MB of memory 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 6356.0712 12237.5622 5070.7238 252.4786 -113445.7757 1105.8586 2.7257 0.0000 34883.4982 -53536.8574 305.6275 -88420.3557 -53357.7811 308.8173 -12765.7195 -435.4550 454568.7440 -2.2793 -0.6731 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 -7.45448 -13.1597 1.62048 0 0 -296.493 PRESSURE: 461100 -11459 -113.613 -34.7242 -113.613 -11418.9 85.8752 -12.5457 75.4387 -13539 GPRESSURE: 461100 880.899 90.741 -193.829 -64.4534 833.934 120.41 -221.981 200.174 -1384.29 PRESSAVG: 461100 599.698 -140.147 134.373 -140.147 797.414 24.8984 146.971 20.9867 -1339.07 GPRESSAVG: 461100 598.414 -139.097 138.474 -126.936 791.291 13.8383 134.942 26.2427 -1337.42 ENERGY: 461100 6319.8031 12210.9975 5026.4703 257.8186 -113436.8278 1037.6759 2.0804 0.0000 35002.1881 -53579.7939 306.6674 -88581.9820 -53398.4199 307.7123 -12138.9868 110.1808 454806.5300 19.3466 17.4279 SMD 461200 -7.52662 -12.6479 1.40988 0 0 -223.682 PRESSURE: 461200 -12170 -54.0565 202.422 -54.0565 -11359.7 118.085 218.172 108.047 -13409 GPRESSURE: 461200 422.264 -125.047 28.0067 -22.5673 617.563 277.678 202.487 145.979 -1679.33 PRESSAVG: 461200 621.745 -44.3873 17.5233 -44.3873 725.432 -69.3869 38.5073 -78.7103 -1349.16 GPRESSAVG: 461200 621.228 -38.5959 19.3864 -52.2736 718.296 -71.5516 39.7038 -75.1929 -1355.87 ENERGY: 461200 6322.5370 12409.0334 5072.6203 232.9735 -113604.5209 1022.1396 2.0195 0.0000 34947.2361 -53595.9616 306.1859 -88543.1977 -53416.4847 307.8535 -12312.8925 -213.1681 454207.8940 -0.6604 -5.4477 SMD 461300 -7.85872 -12.8203 1.45751 0 0 -240.575 PRESSURE: 461300 -11618.3 -182.701 361.73 -182.701 -11382.3 -274.982 382.12 -278.419 -12925.9 GPRESSURE: 461300 644.523 -148.313 302.02 -98.9484 629.709 -131.832 153.273 -122.413 -984.548 PRESSAVG: 461300 717.257 -201.239 106.842 -201.239 664.364 -44.8419 123.007 -53.644 -1375.47 GPRESSAVG: 461300 713.159 -208.902 99.3606 -196.634 665.326 -40.4337 109.63 -69.1599 -1368.42 ENERGY: 461300 6293.4781 12253.0033 5043.9624 243.3943 -113422.3298 963.7284 2.1066 0.0000 35040.6895 -53581.9672 307.0047 -88622.6567 -53404.6861 307.6247 -11975.4761 96.5611 453966.7753 2.0514 3.3567 SMD 461400 -8.07147 -12.8819 1.61293 0 0 -294.914 PRESSURE: 461400 -11441.9 -307.546 15.9506 -307.546 -11673.4 -268.345 24.9989 -271.636 -13389.5 GPRESSURE: 461400 591.221 -268.116 -135.877 -114.795 528.463 -251.212 13.1556 -181.537 -1291.04 PRESSAVG: 461400 673.937 -137.868 97.0272 -137.868 676.117 -78.8915 112.296 -81.9011 -1335.22 GPRESSAVG: 461400 675.392 -137.482 97.4037 -128.9 682.649 -83.6658 123.209 -73.9295 -1328.22 ENERGY: 461400 6257.6658 12232.0912 4989.1533 242.1088 -113672.4057 1290.7075 1.0639 0.0000 35121.4409 -53538.1742 307.7122 -88659.6151 -53355.9435 307.7066 -12168.2967 -57.1176 453899.0155 4.9451 9.9418 SMD 461500 -7.8076 -13.0931 1.41288 0 0 -225.764 PRESSURE: 461500 -11515.7 14.6472 112.914 14.6472 -11110.6 -9.71412 118.606 -9.15961 -13763.7 GPRESSURE: 461500 784.07 -13.3259 -38.6563 -126.292 1087.04 -60.6926 -2.93842 -41.2118 -1282.33 PRESSAVG: 461500 633.112 -105.933 130.939 -105.933 761.097 -27.3747 141.41 -28.6176 -1348.76 GPRESSAVG: 461500 637.687 -115.808 126.051 -115.361 773.728 -28.7125 147.65 -16.8981 -1356.15 ENERGY: 461500 6287.1780 12085.1520 5009.3861 242.4575 -113457.1129 1201.6249 1.1289 0.0000 35222.6547 -53407.5308 308.5990 -88630.1855 -53218.3631 308.1251 -12130.0334 196.2598 453989.5143 15.1491 18.4233 SMD 461600 -7.83139 -13.0476 1.98463 0 0 -424.735 PRESSURE: 461600 -10932.2 -236.504 398.502 -236.504 -11242.2 -54.3273 402.904 -49.9459 -14348.2 GPRESSURE: 461600 1367.16 -150.016 437.841 -240.511 1113.2 -8.50611 309.82 -42.7196 -1473.85 PRESSAVG: 461600 554.805 -65.194 123.601 -65.194 781.182 -17.8361 126.564 -12.6806 -1346.85 GPRESSAVG: 461600 554.702 -54.4423 126.157 -62.1139 776.56 -8.85613 120.474 -19.2638 -1342.41 ENERGY: 461600 6368.9732 12162.2921 5071.8629 272.4352 -113735.5994 1290.7296 1.7834 0.0000 35124.5416 -53442.9814 307.7394 -88567.5230 -53258.5671 307.9227 -12174.2185 335.5010 453325.2658 -3.6211 -3.7173 SMD 461700 -7.76259 -12.9823 1.51794 0 0 -262.959 PRESSURE: 461700 -12109.8 -238.762 -25.1094 -238.762 -12182.6 -229.332 -9.9901 -218.697 -14154.3 GPRESSURE: 461700 262.549 -432.149 -45.1501 -210.91 413.104 40.5039 -91.0872 -4.55451 -1762.72 PRESSAVG: 461700 532.386 -152.724 83.2871 -152.724 752.211 9.62474 92.6201 13.8948 -1352.84 GPRESSAVG: 461700 525.27 -154.524 83.4346 -157.549 743.142 -6.54642 91.525 21.7986 -1351.34 ENERGY: 461700 6335.7869 12180.0971 5046.0779 253.4615 -113441.3760 906.6131 2.9584 0.0000 35213.1786 -53503.2026 308.5160 -88716.3812 -53318.3939 308.6901 -12815.5912 -362.3560 454213.9471 -22.7488 -27.6416 SMD 461800 -8.08781 -12.3164 1.47627 0 0 -248.829 PRESSURE: 461800 -11501 -490.762 46.5594 -490.762 -11610.2 -219.962 48.6529 -208.109 -13633.9 GPRESSURE: 461800 462.021 -379.717 121.704 -419.933 846.39 -71.6647 -78.7851 31.268 -1342.55 PRESSAVG: 461800 608.404 -205.942 5.67223 -205.942 670.133 3.03898 15.5118 13.8 -1229.5 GPRESSAVG: 461800 600.269 -208.505 12.9251 -200.922 671.804 2.63766 12.8449 4.22576 -1238.34 ENERGY: 461800 6326.9793 12174.9015 5135.9466 251.5151 -113514.8485 1084.6192 1.3791 0.0000 35041.9757 -53497.5320 307.0160 -88539.5077 -53315.9236 308.3000 -12248.3808 -11.3805 453947.5004 16.3468 11.2457 SMD 461900 -7.81511 -12.4879 1.32738 0 0 -197.454 PRESSURE: 461900 -11843.9 -83.5393 472.004 -83.5393 -11191.6 -184.513 474.854 -178.017 -13410.3 GPRESSURE: 461900 490.152 -92.5474 364.826 -281.263 858.339 95.4066 231.183 201.381 -879.788 PRESSAVG: 461900 539.732 -187.25 122.955 -187.25 771.717 56.5527 122.638 63.5032 -1259.28 GPRESSAVG: 461900 550.722 -191.458 116.721 -194.707 768.723 63.6194 124.447 62.3264 -1257.22 ENERGY: 461900 6336.7245 12168.2704 5039.4481 249.0246 -113483.9194 1213.9769 0.5615 0.0000 35090.7424 -53385.1710 307.4433 -88475.9134 -53199.4087 307.4516 -12148.6134 156.2343 453965.7851 17.3890 20.7431 SMD 462000 -7.67059 -12.4816 1.64421 0 0 -307.865 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 462000 -11452.4 -139.387 130.072 -139.387 -11139 167.02 132.723 176.373 -13713.1 GPRESSURE: 462000 570.517 -311.799 109.464 -348.76 673.939 69.1191 204 134.277 -1360.29 PRESSAVG: 462000 592.853 -156.215 97.999 -156.215 750.158 77.3266 100.685 84.5276 -1293.64 GPRESSAVG: 462000 587.414 -152.47 101.884 -143.568 753.63 75.1207 104.607 78.4005 -1289.77 TIMING: 462000 CPU: 10537.3, 0.0228729/step Wall: 10537.3, 0.0228729/step, 35.1861 hours remaining, 175.964844 MB of memory 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 6252.3057 12319.1565 5041.8858 237.8152 -113159.1660 911.4362 0.7592 0.0000 34973.5561 -53422.2513 306.4165 -88395.8074 -53234.0456 308.0651 -12101.4987 -38.6116 454147.4191 16.4584 17.0910 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 -7.6597 -12.8336 1.57434 0 0 -283.941 PRESSURE: 462100 -10871.2 17.9163 -99.5528 17.9163 -11100.8 557.752 -96.0322 567.959 -12654.8 GPRESSURE: 462100 1378.35 -194.713 -96.0845 -110.93 1368.08 277.818 -140.803 326.421 -253.575 PRESSAVG: 462100 580.157 -96.0712 31.439 -96.0712 703.537 61.7142 37.5306 73.1328 -1303.24 GPRESSAVG: 462100 591.714 -91.4521 24.663 -104.94 699.576 62.1457 41.5751 69.1105 -1304.16 ENERGY: 462100 6266.8765 12184.0780 5008.6350 245.4506 -113949.4192 1582.0395 0.9896 0.0000 35229.7256 -53431.6243 308.6609 -88661.3500 -53253.2200 308.8383 -11542.2759 830.9504 453179.6242 -6.5149 -4.2891 SMD 462200 -7.85877 -12.8667 1.86092 0 0 -383.845 PRESSURE: 462200 -11588.5 55.0636 224.093 55.0636 -11748.7 75.8981 238.723 90.4714 -13445.6 GPRESSURE: 462200 765.865 -65.6301 210.744 -173.742 726.109 22.1267 169.055 -40.3032 -1369.47 PRESSAVG: 462200 621.061 -136.706 65.8309 -136.706 681.569 34.5423 73.1604 46.6071 -1261.05 GPRESSAVG: 462200 621.924 -139.07 68.2764 -139.456 692.669 37.7574 64.515 61.4164 -1260.56 ENERGY: 462200 6383.9953 12172.7284 5046.3557 246.0134 -113465.6030 1152.6385 2.2208 0.0000 35021.0999 -53440.5509 306.8331 -88461.6508 -53256.9763 308.6087 -12260.9486 40.8354 454074.6124 13.8587 18.0118 SMD 462300 -7.66304 -12.9677 1.58673 0 0 -288.937 PRESSURE: 462300 -11552.1 -606.837 -94.799 -606.837 -11426.4 195.347 -80.8197 209.637 -13408.9 GPRESSURE: 462300 611.657 -376.332 57.3571 -287.834 809.768 -33.182 -123.109 59.0372 -1255 PRESSAVG: 462300 544.949 -140.349 89.3179 -140.349 719.84 85.9687 102.627 99.2545 -1263.55 GPRESSAVG: 462300 548.479 -129.828 91.8106 -132.39 706.69 84.1906 105.481 95.7612 -1271.58 ENERGY: 462300 6362.3341 12129.0943 5043.4772 272.4536 -113373.1946 1045.3157 2.3538 0.0000 35006.3098 -53511.8561 306.7035 -88518.1659 -53330.3372 307.7942 -12129.1552 55.4745 453879.7177 0.4125 -5.4719 SMD 462400 -7.60906 -13.3264 1.1996 0 0 -154.799 PRESSURE: 462400 -12041 -181.542 256.993 -181.542 -11671.4 337.074 266.451 349.254 -13368.8 GPRESSURE: 462400 501.8 -94.2857 142.171 -128.706 471.308 86.4477 312.865 253.246 -1282.15 PRESSAVG: 462400 690.976 -125.251 65.2843 -125.251 689.444 11.9003 77.6604 22.6619 -1290.57 GPRESSAVG: 462400 687.422 -136.124 68.1288 -119.661 687.259 9.21576 77.2226 15.722 -1287.13 ENERGY: 462400 6383.4310 12156.5952 5016.8024 266.8059 -113333.5000 966.4336 1.0948 0.0000 35012.3605 -53529.9765 306.7565 -88542.3370 -53343.6296 308.0777 -12360.3858 -103.0155 454897.9063 29.9497 29.1832 SMD 462500 -7.60964 -12.9519 1.33993 0 0 -203.896 PRESSURE: 462500 -12014.2 -316.015 259.957 -316.015 -12362.5 80.4762 273.429 88.3958 -13367.3 GPRESSURE: 462500 185.796 -244.864 41.5028 -405.28 279.722 -51.2622 35.5155 300.76 -1206.89 PRESSAVG: 462500 594.002 -119.648 98.7599 -119.648 598.955 -96.3614 111.324 -86.2674 -1158.98 GPRESSAVG: 462500 588.776 -121.924 102.415 -138.737 604.995 -87.6274 102.122 -91.8168 -1161.1 ENERGY: 462500 6411.0147 12158.4900 5031.7019 265.7427 -113464.8988 1124.3537 0.8922 0.0000 35078.1386 -53394.5650 307.3328 -88472.7036 -53209.7139 308.0450 -12581.3248 -247.1254 455617.5087 11.3258 10.8903 SMD 462600 -7.72338 -13.2649 1.39294 0 0 -222.659 PRESSURE: 462600 -10438.2 -527.012 355.439 -527.012 -11564.3 19.2382 369.819 25.5587 -12958.1 GPRESSURE: 462600 1468.28 -259.438 330.649 -78.7228 913.727 63.8243 206.875 -57.6757 -805.773 PRESSAVG: 462600 758.622 -127.816 81.4811 -127.816 589.207 -113.811 96.5051 -104.156 -1346.18 GPRESSAVG: 462600 759.035 -127.07 75.4797 -121.177 591.694 -120.034 100.429 -93.6203 -1343.04 ENERGY: 462600 6348.7528 12218.6254 4956.2108 252.9740 -113531.8031 1233.5363 1.5957 0.0000 35139.5143 -53380.5938 307.8706 -88520.1080 -53202.8045 307.6274 -11653.5292 525.4119 454681.6618 0.5499 2.5630 SMD 462700 -7.64559 -13.3557 1.64466 0 0 -310.454 PRESSURE: 462700 -11802.2 -254.252 -196.497 -254.252 -11299 128.197 -177.861 131.983 -13901.7 GPRESSURE: 462700 397.338 113.196 -213.138 -178.266 695.708 60.0771 -287.984 192.664 -1561.64 PRESSAVG: 462700 607.614 -102.013 42.0433 -102.013 691.19 34.6881 58.4274 40.693 -1261.81 GPRESSAVG: 462700 608.957 -96.4038 44.5289 -103.864 687.688 34.8198 63.7869 44.0175 -1259.02 ENERGY: 462700 6276.9148 12210.6516 5008.9753 251.9720 -112941.0206 862.0677 1.3740 0.0000 35018.3732 -53310.6920 306.8092 -88329.0652 -53128.4993 307.7245 -12334.3108 -156.1991 455169.1795 12.3316 12.5413 SMD 462800 -7.55268 -13.3655 1.64926 0 0 -312.398 PRESSURE: 462800 -11571.4 -274.397 33.2984 -274.397 -11287.9 -62.7769 57.7896 -61.3235 -13716.6 GPRESSURE: 462800 860.378 -170.783 70.5821 -125.883 968.409 -173.669 -0.633281 20.0208 -1395.74 PRESSAVG: 462800 608.986 -151.858 52.5415 -151.858 637.046 53.127 73.3915 55.825 -1278.77 GPRESSAVG: 462800 616.172 -160.55 45.6995 -147.552 641.183 50.7633 74.4796 50.1792 -1286.71 ENERGY: 462800 6446.5973 12105.8783 4998.1862 230.5755 -113620.2370 1198.5199 1.6123 0.0000 35219.9480 -53418.9196 308.5753 -88638.8676 -53237.4578 308.2838 -12191.9800 144.3484 454456.6788 -10.9130 -9.7853 SMD 462900 -7.65702 -13.2999 1.2331 0 0 -168.173 PRESSURE: 462900 -11874.6 -26.6539 171.202 -26.6539 -11560.5 22.2015 181.512 19.8748 -13866.8 GPRESSURE: 462900 458.602 -73.4195 137.326 -69.6594 691.165 -0.129874 64.6137 39.5427 -1705.62 PRESSAVG: 462900 733.663 -142.231 99.5546 -142.231 767.95 38.4949 113.9 38.2102 -1377.66 GPRESSAVG: 462900 726.238 -134.917 101.95 -154.054 765.406 41.7207 113.758 41.9882 -1381.97 ENERGY: 462900 6331.2339 12154.1093 5046.3111 244.7467 -113533.8555 1164.8398 0.8513 0.0000 35204.8188 -53386.9446 308.4427 -88591.7634 -53197.1162 308.0738 -12433.9685 -185.2838 454670.2004 41.3161 36.5587 SMD 463000 -8.05846 -13.2554 1.35469 0 0 -210.762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 463000 -11791.3 110.16 160.054 110.16 -11642.6 -117.037 172.86 -118.725 -13368.2 GPRESSURE: 463000 614.028 -25.9363 124.51 -161.795 628.384 81.8556 5.09567 71.2227 -992.774 PRESSAVG: 463000 639.13 -101.677 70.902 -101.677 703.054 5.28395 83.5692 2.84839 -1328.38 GPRESSAVG: 463000 640.855 -107.054 64.5347 -87.8803 702.697 10.3333 88.7692 -1.66758 -1320.13 TIMING: 463000 CPU: 10561.4, 0.0240644/step Wall: 10561.4, 0.0240644/step, 37.0123 hours remaining, 176.097656 MB of memory 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 6305.0751 12140.2427 4986.0405 240.4942 -113288.6304 1127.3869 1.4855 0.0000 35172.0967 -53315.8088 308.1560 -88487.9055 -53130.1291 308.1114 -12267.3707 83.2126 454680.0864 4.6011 7.8068 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 -7.71003 -13.6782 1.53461 0 0 -273.613 PRESSURE: 463100 -11067 355.26 148.977 355.26 -11234.8 -111.005 167.369 -133.966 -13370 GPRESSURE: 463100 832.199 56.5876 186.628 -10.4989 914.916 -85.897 111.321 290.38 -1119.4 PRESSAVG: 463100 588.271 -204.44 52.615 -204.44 687.35 -68.6408 66.1595 -78.7755 -1258.15 GPRESSAVG: 463100 579.551 -207.542 64.0763 -198.758 690.794 -70.7358 64.9823 -58.3585 -1260.39 ENERGY: 463100 6352.3308 12241.1188 4969.8921 248.7707 -113522.6303 1298.6383 2.5020 0.0000 34974.8939 -53434.4836 306.4283 -88409.3775 -53250.1181 307.9202 -11890.6127 209.2380 454024.3542 5.8227 3.3194 SMD 463200 -7.52215 -13.5007 1.43743 0 0 -240.198 PRESSURE: 463200 -11407.6 145.425 174.154 145.425 -11678.9 -39.3348 195.563 -52.0144 -13313.7 GPRESSURE: 463200 475.033 -78.4245 172.162 -86.4224 795.5 -28.9861 276.629 -111.301 -1243.52 PRESSAVG: 463200 626.089 -175.573 122.052 -175.573 725.505 -42.2084 133.94 -52.0154 -1404.58 GPRESSAVG: 463200 627.548 -168.068 112.579 -180.888 724.926 -55.256 126.391 -57.5619 -1397.9 ENERGY: 463200 6325.9048 12178.0068 4994.4536 236.0344 -113437.4998 1175.7740 2.6318 0.0000 35136.0994 -53388.5949 307.8407 -88524.6944 -53200.2202 308.0498 -12133.4026 9.0030 454496.8902 -17.6620 -15.1435 SMD 463300 -7.67179 -13.2833 1.22205 0 0 -165.723 PRESSURE: 463300 -11414.7 62.944 -247.067 62.944 -11828 -198.435 -237.599 -200.672 -14018.8 GPRESSURE: 463300 818.638 6.61251 66.3552 -118.308 659.905 -78.5764 -43.8674 -3.41171 -1699.01 PRESSAVG: 463300 511.893 -138.878 57.3294 -138.878 689.809 -55.8054 73.5302 -69.1802 -1246.57 GPRESSAVG: 463300 522.435 -134.493 70.148 -144.985 686.612 -50.3701 75.3657 -85.6886 -1248.47 ENERGY: 463300 6439.4823 12326.2736 5056.7178 242.0917 -113632.8814 1242.8258 2.8055 0.0000 34906.2270 -53416.4578 305.8267 -88322.6848 -53236.4275 308.3750 -12420.5006 -73.4894 454759.8438 -14.9548 -13.1400 SMD 463400 -7.68817 -13.4012 1.38663 0 0 -223.246 PRESSURE: 463400 -11178.5 -342.473 98.2164 -342.473 -10972.8 -288.161 105.027 -286.19 -13384.9 GPRESSURE: 463400 937.204 27.7765 78.099 -202.842 1199.86 -216.472 85.6397 -65.5513 -874.683 PRESSAVG: 463400 550.311 -114.024 111.411 -114.024 694.396 42.4008 123.569 41.7157 -1315.25 GPRESSAVG: 463400 548.582 -111.032 106.904 -99.6992 692.406 43.0147 127.819 42.7196 -1317.87 ENERGY: 463400 6351.9558 12219.4387 4953.6206 245.7247 -113649.6660 1240.0219 1.2924 0.0000 35258.3092 -53379.3027 308.9114 -88637.6119 -53189.2344 308.3144 -11845.4109 420.7921 455967.2604 -23.5156 -25.6270 SMD 463500 -7.53462 -13.2023 1.26583 0 0 -181.628 PRESSURE: 463500 -11511.3 -260.662 140.315 -260.662 -11554.6 -467.745 149.552 -478.735 -14033.2 GPRESSURE: 463500 450.307 -165.595 199.406 -187.649 397.715 -386.039 -79.1342 -380.837 -1652.67 PRESSAVG: 463500 551.926 -199.908 39.1227 -199.908 810.632 -97.7683 47.2336 -101.716 -1330.71 GPRESSAVG: 463500 542.424 -200.514 43.4298 -213.805 812.498 -93.8274 40.4144 -99.71 -1329.25 ENERGY: 463500 6389.7434 12254.5881 5062.1093 231.0745 -113621.6817 1165.6405 1.6143 0.0000 35168.6441 -53348.2675 308.1258 -88516.9116 -53156.4894 308.2633 -12366.3932 -268.2150 455034.8207 10.6170 8.5586 SMD 463600 -7.45125 -13.1126 1.43011 0 0 -239.046 PRESSURE: 463600 -11466.6 -510.961 -141.813 -510.961 -11250.6 28.8428 -139.487 20.5281 -12866.8 GPRESSURE: 463600 993.206 -119.66 -67.9785 -131.391 1065.42 -98.154 46.4316 -173.564 -752.862 PRESSAVG: 463600 542.598 -124.126 118.017 -124.126 716.421 -216.059 127.101 -229.209 -1293.77 GPRESSAVG: 463600 548.357 -135.407 108.967 -125.801 718.521 -221.448 131.549 -227.527 -1295.08 ENERGY: 463600 6276.5619 12205.4485 5030.8518 234.5617 -113355.1270 981.6565 1.8720 0.0000 35289.1033 -53335.0714 309.1812 -88624.1747 -53141.4301 308.6800 -11861.3235 435.2548 454023.4524 -11.5849 -9.3999 SMD 463700 -7.52156 -13.1382 1.18512 0 0 -154.286 PRESSURE: 463700 -11659.3 -626.745 -8.63475 -626.745 -11629.7 -341.799 -0.451136 -349.233 -13994.7 GPRESSURE: 463700 788.2 -449.491 -12.4337 -234.803 546.773 -356.122 17.533 -268.27 -1491.92 PRESSAVG: 463700 562.567 -133.938 97.7725 -133.938 845.12 -107.596 102.603 -114.785 -1412.61 GPRESSAVG: 463700 569.98 -129.511 104.223 -127.276 839.702 -103.106 102.043 -105.566 -1419.21 ENERGY: 463700 6450.5686 12146.7115 5034.0429 236.0565 -113210.4846 876.1687 2.5476 0.0000 35113.7436 -53350.6452 307.6448 -88464.3888 -53158.4941 308.3463 -12427.9036 -52.3160 454041.1339 -1.6421 -3.1745 SMD 463800 -7.5287 -13.074 1.48225 0 0 -257.852 PRESSURE: 463800 -11540.3 -253.445 -193.427 -253.445 -10900.6 239.235 -189.845 232.854 -13665.7 GPRESSURE: 463800 645.159 -82.1103 55.2181 -139.997 646.842 286.569 -184.556 193.216 -1267.86 PRESSAVG: 463800 553.414 -187.256 -18.7643 -187.256 742.241 -99.7315 -12.5307 -105.511 -1326.7 GPRESSAVG: 463800 547.912 -187.421 -17.9677 -197.456 742.95 -98.0385 -5.40342 -95.3601 -1322.22 ENERGY: 463800 6474.7723 12146.9868 5016.6469 234.1865 -113408.6758 985.9109 2.5920 0.0000 35299.3261 -53248.2544 309.2707 -88547.5804 -53069.6845 308.4194 -12035.5322 8.0466 453532.6566 -10.3497 -10.4517 SMD 463900 -7.55992 -13.1849 1.31623 0 0 -200.527 PRESSURE: 463900 -11709.6 -205.958 20.801 -205.958 -10530.8 34.2011 20.7648 17.9996 -13661 GPRESSURE: 463900 647.471 -83.0221 291.373 -242.656 1140.54 -258.208 189.764 -171.056 -1452.06 PRESSAVG: 463900 598.098 -129.844 -57.6124 -129.844 804.38 -75.9844 -53.03 -92.1329 -1449.18 GPRESSAVG: 463900 586.351 -130.838 -58.5324 -142.507 816.744 -76.7889 -49.0941 -102.677 -1446.6 ENERGY: 463900 6342.6432 12346.1322 5065.7100 227.1922 -113452.6970 1190.2328 3.2558 0.0000 35059.3488 -53218.1821 307.1682 -88277.5308 -53034.0431 308.9177 -11967.1296 111.9848 454787.0407 -15.5664 -14.5008 SMD 464000 -7.43847 -13.1645 1.47962 0 0 -257.633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 464000 -12183 -78.9319 -90.6318 -78.9319 -11412.2 116.297 -89.4423 107.485 -13539.5 GPRESSURE: 464000 408.072 -85.961 199.841 -58.7161 515.788 69.0299 75.884 59.8345 -1369.12 PRESSAVG: 464000 597.914 -101.44 99.1152 -101.44 857.059 -72.5531 100.887 -88.1687 -1435.59 GPRESSAVG: 464000 609.362 -101.153 101.561 -81.5868 852.821 -68.3873 87.4313 -89.2168 -1434.99 TIMING: 464000 CPU: 10584.3, 0.0229009/step Wall: 10584.3, 0.0229009/step, 35.2165 hours remaining, 176.097656 MB of memory 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 6342.2154 12202.0176 5037.1272 251.6862 -113331.1816 1055.1475 1.4372 0.0000 35193.4596 -53248.0910 308.3432 -88441.5506 -53060.0083 308.3937 -12378.2160 -148.4192 454852.2911 6.4624 9.0641 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 -7.58831 -12.9445 1.20827 0 0 -163.717 PRESSURE: 464100 -12092.1 160.826 -175.524 160.826 -11624.2 276.009 -176.417 255.962 -14133.4 GPRESSURE: 464100 25.9839 147.343 -23.8677 114.588 167.385 240.714 -175.833 16.3292 -1896.73 PRESSAVG: 464100 631.441 -40.9306 4.15819 -40.9306 760.554 -54.7766 3.82359 -68.5269 -1360.06 GPRESSAVG: 464100 632.82 -43.862 -3.5782 -37.8149 753.193 -57.226 3.15533 -70.877 -1354.56 ENERGY: 464100 6472.4193 12285.8043 5050.7654 245.0629 -113222.7303 993.0230 3.0262 0.0000 35030.4074 -53142.2218 306.9146 -88172.6291 -52953.0786 307.9697 -12616.5566 -567.7887 455670.2037 10.6464 10.4843 SMD 464200 -7.40399 -12.8316 1.69565 0 0 -333.376 PRESSURE: 464200 -11086.5 339.453 34.0704 339.453 -10388.2 16.4473 34.5943 0.434053 -12805.9 GPRESSURE: 464200 1294.49 305.027 -55.2552 143.063 1646.67 -62.6473 218.856 -32.3556 -539.62 PRESSAVG: 464200 484.63 -31.9423 -39.2233 -31.9423 848.38 28.1533 -39.352 6.24169 -1372.17 GPRESSAVG: 464200 483.836 -35.822 -40.4791 -32.9798 854.496 21.387 -35.5294 -3.98854 -1378.11 ENERGY: 464200 6360.0021 12128.4335 4995.1315 239.9949 -113307.3539 1303.0454 2.5461 0.0000 35153.1040 -53125.0964 307.9896 -88278.2004 -52941.8567 308.2348 -11426.8885 800.5143 453873.4731 -13.0522 -13.2602 LDB: ============= START OF LOAD BALANCING ============== 10597.6 LDB: ============== END OF LOAD BALANCING =============== 10597.6 SMD 464300 -7.38977 -12.9715 1.43274 0 0 -242.39 PRESSURE: 464300 -12254 200.594 -249.798 200.594 -11711.5 -112.092 -236.879 -130.293 -13289.5 GPRESSURE: 464300 131.298 -9.53606 -111.344 116.292 531.675 -152.103 -96.5508 -272.235 -1262.3 PRESSAVG: 464300 386.571 50.8368 18.8762 50.8368 709.751 -136.867 34.6544 -157.894 -1204.9 GPRESSAVG: 464300 386.339 53.6923 15.9723 49.4557 714.756 -138.496 45.7132 -146.38 -1213 ENERGY: 464300 6428.8560 12256.0831 4986.2750 240.4185 -113257.6400 1162.7175 3.8270 0.0000 35154.2987 -53025.1642 308.0001 -88179.4629 -52844.4115 308.4840 -12418.3350 -199.7766 454993.5791 -36.1929 -37.3008 LDB: ============= START OF LOAD BALANCING ============== 10599.9 LDB: TIME 10599.9 LOAD: AVG 1.5647 MAX 1.62252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28285 LDB: TIME 10599.9 LOAD: AVG 1.5647 MAX 1.62252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28285 LDB: ============== END OF LOAD BALANCING =============== 10599.9 SMD 464400 -7.43367 -13.1361 1.52114 0 0 -273.447 PRESSURE: 464400 -11282.7 -124.724 233.809 -124.724 -11422.1 -204.145 243.462 -217.723 -13843.8 GPRESSURE: 464400 828.436 -55.2279 122.727 -191.185 962.943 -300.64 269.963 -165.786 -1487.79 PRESSAVG: 464400 478.639 -38.3608 6.54865 -38.3608 706.423 -88.1889 16.7826 -102.624 -1233.73 GPRESSAVG: 464400 470.568 -42.2692 15.5743 -43.2285 707.733 -78.85 10.4185 -110.55 -1238.7 ENERGY: 464400 6405.6746 12264.4858 5020.7136 253.6699 -113373.2177 1132.9579 3.1226 0.0000 35215.9676 -53076.6258 308.5404 -88292.5933 -52884.7478 308.8843 -12182.8341 101.1961 455003.5128 -16.2226 -20.1327 SMD 464500 -7.44066 -13.0065 1.5708 0 0 -291.049 PRESSURE: 464500 -12255.9 -431.162 1.3823 -431.162 -12127.4 -70.4887 5.04875 -77.991 -14276.7 GPRESSURE: 464500 237.492 -81.2442 -111.462 -62.8619 417.029 36.4046 -70.8637 14.5249 -1877.56 PRESSAVG: 464500 608.407 -33.798 8.53265 -33.798 750.062 -59.5918 20.2155 -74.7279 -1283.08 GPRESSAVG: 464500 614.303 -32.6257 -0.623007 -23.9411 739.275 -65.8167 13.881 -75.1672 -1271.34 ENERGY: 464500 6506.4855 12196.4824 5046.2412 254.4990 -113318.2225 1124.3887 1.7560 0.0000 35071.7286 -53116.6410 307.2767 -88188.3696 -52934.3121 308.2997 -12886.6625 -407.6800 455687.4736 25.1301 27.4125 SMD 464600 -7.4722 -13.2376 1.72983 0 0 -346.642 PRESSURE: 464600 -11504.4 -36.7313 244.277 -36.7313 -11532.1 -151.315 250.94 -167.306 -13075.5 GPRESSURE: 464600 602.276 -10.7472 110.868 289.741 529.53 -161.747 120.452 -26.8176 -1237.01 PRESSAVG: 464600 581.665 -53.2653 70.669 -53.2653 746.969 -95.4668 78.209 -110.453 -1278.79 GPRESSAVG: 464600 578.781 -53.4493 74.2415 -61.5337 753.761 -95.5064 73.044 -101.313 -1281.04 ENERGY: 464600 6460.0003 12227.7559 5073.1896 242.5274 -113241.0687 1068.3787 2.4738 0.0000 35006.8638 -53159.8791 306.7084 -88166.7428 -52975.7686 308.2830 -12037.3359 -35.0676 455828.7321 16.6135 17.1660 SMD 464700 -7.38784 -13.1428 1.70342 0 0 -337.813 PRESSURE: 464700 -11269.3 -250.151 -85.0819 -250.151 -11385.6 -339.836 -74.8864 -343.178 -13286.9 GPRESSURE: 464700 1004.48 -125.537 0.688005 -268.706 923.866 -235.927 200.461 -285.083 -1082.54 PRESSAVG: 464700 589.075 -65.0021 -29.8831 -65.0021 774.491 -153.25 -21.2943 -160.403 -1307.2 GPRESSAVG: 464700 590.25 -60.0165 -36.4926 -69.0532 761.98 -147.084 -6.67162 -165.218 -1306.22 ENERGY: 464700 6378.3636 12121.5319 5032.1416 245.4711 -113310.9769 1152.6388 1.0755 0.0000 35192.5336 -53187.2207 308.3351 -88379.7544 -52998.0687 308.4735 -11980.5807 281.9330 454954.6773 18.7872 15.3356 SMD 464800 -7.69229 -13.2425 1.45214 0 0 -250.867 PRESSURE: 464800 -11655.3 -31.1444 30.6365 -31.1444 -11673.3 -28.9762 34.1887 -31.0597 -13723.7 GPRESSURE: 464800 641.848 60.5181 192.567 102.837 620.807 -22.7393 305.357 -116.399 -1387.91 PRESSAVG: 464800 523.718 -78.496 24.1175 -78.496 769.653 -118.444 31.3241 -120.507 -1265.66 GPRESSAVG: 464800 529.169 -83.8667 34.5906 -74.1601 777.872 -128.483 17.563 -115.701 -1262.34 ENERGY: 464800 6412.4356 12033.0781 5022.8812 239.2234 -113565.1155 1263.5617 0.8517 0.0000 35405.0318 -53188.0521 310.1969 -88593.0839 -53001.8055 308.8119 -12350.7696 -41.7504 454515.8101 9.2384 14.8987 SMD 464900 -7.64222 -13.2166 1.43491 0 0 -245.231 PRESSURE: 464900 -11265.1 -27.9694 2.4555 -27.9694 -10476.6 12.9259 6.99268 15.3606 -13049 GPRESSURE: 464900 777.696 -85.7884 54.7622 56.5437 1331.59 -15.6724 106.992 20.7884 -1231.77 PRESSAVG: 464900 566.98 -0.878874 72.2354 -0.878874 794.031 -86.2142 76.4456 -87.4356 -1356.51 GPRESSAVG: 464900 566.574 4.0441 72.1008 -4.37445 798.1 -85.3985 79.2372 -92.8284 -1364.18 ENERGY: 464900 6359.1007 12193.8546 5083.5302 267.4218 -113453.3571 1158.7410 1.2170 0.0000 35331.2145 -53058.2774 309.5501 -88389.4919 -52869.9896 309.2920 -11596.8919 292.5049 454334.9575 1.5003 0.1633 SMD 465000 -7.36728 -13.2134 1.48847 0 0 -264.183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 465000 -12313.6 108.155 314.011 108.155 -11459 -177.635 325.429 -176.164 -13835.9 GPRESSURE: 465000 92.1481 -54.2656 219.532 34.3667 553.906 -142.849 17.1149 -111.26 -1661.86 PRESSAVG: 465000 473.186 -26.7805 27.6225 -26.7805 775.816 -70.5849 33.9453 -62.829 -1326.16 GPRESSAVG: 465000 474.606 -40.3573 26.6664 -11.4057 773.766 -61.4447 38.4322 -73.5549 -1321.59 TIMING: 465000 CPU: 10607.2, 0.0229739/step Wall: 10607.2, 0.0229739/step, 35.3223 hours remaining, 176.097656 MB of memory 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 6371.8043 12284.4420 5062.9564 260.6256 -113543.6697 1315.3628 1.8984 0.0000 35170.9845 -53075.5958 308.1463 -88246.5803 -52888.1437 308.4772 -12536.1844 -338.6033 455853.9123 -25.7195 -24.4058 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 -7.49611 -13.1961 1.26459 0 0 -186.756 PRESSURE: 465100 -12211.1 80.195 368.608 80.195 -11474.7 -113.986 376.832 -107.24 -12880 GPRESSURE: 465100 240.858 -73.0515 158.344 -52.6442 929.864 -59.525 105.471 -139.022 -591.685 PRESSAVG: 465100 388.727 -76.6116 99.3615 -76.6116 873.549 -21.5427 109.317 -16.3861 -1238.31 GPRESSAVG: 465100 390.378 -67.6555 97.3792 -75.5999 873.373 -22.1797 110.177 -8.74933 -1231.97 ENERGY: 465100 6400.0026 12189.9938 5086.5479 242.3306 -113690.0849 1549.3570 1.5122 0.0000 35185.9426 -53034.3982 308.2773 -88220.3408 -52847.5898 308.8561 -12188.6059 193.0123 454762.2629 7.9873 10.5940 SMD 465200 -7.84296 -13.4075 1.54515 0 0 -284.569 PRESSURE: 465200 -11683.1 187.366 59.6389 187.366 -11561.2 -361.333 66.3493 -365.071 -13351.8 GPRESSURE: 465200 762.651 144.303 22.5379 99.1655 703.166 -212.141 49.218 -363.454 -1227.92 PRESSAVG: 465200 516.153 42.2381 146.509 42.2381 769.512 65.1835 158.477 63.4324 -1235.09 GPRESSAVG: 465200 511.613 45.2523 151.854 37.6265 766.049 61.3866 156.258 63.9711 -1242.56 ENERGY: 465200 6478.7092 12214.4917 5104.9846 243.3864 -113140.5963 991.4876 1.1874 0.0000 35031.8427 -53074.5068 306.9272 -88106.3495 -52889.7989 308.9609 -12198.6964 79.3008 456144.3451 16.8588 11.7019 SMD 465300 -7.26165 -12.5474 1.2275 0 0 -174.567 PRESSURE: 465300 -12448.1 -129.553 31.4811 -129.553 -11360 -22.3663 37.6944 -43.5859 -13710.1 GPRESSURE: 465300 337.166 18.0433 67.4329 -166.178 812.556 -14.2017 74.6112 -276.384 -1574.02 PRESSAVG: 465300 384.128 -23.9325 92.8689 -23.9325 829.296 -61.5501 97.7327 -75.1545 -1191.71 GPRESSAVG: 465300 388.53 -14.9139 93.3515 -37.1548 830.348 -64.6132 96.1425 -76.3091 -1197.98 ENERGY: 465300 6493.4024 12292.3518 5089.8962 240.3514 -113479.5149 1193.1080 2.8493 0.0000 35038.6704 -53128.8855 306.9870 -88167.5559 -52945.0324 308.3024 -12506.0502 -141.4310 455023.2006 7.2374 6.9674 SMD 465400 -6.91407 -12.7754 1.39276 0 0 -232.324 PRESSURE: 465400 -12097 -298.879 142.766 -298.879 -10839.5 -43.4785 165.388 -54.6043 -13709.3 GPRESSURE: 465400 319.803 -13.0029 93.4669 -290.35 848.672 28.9481 53.4763 -82.7094 -1695.77 PRESSAVG: 465400 511.41 -41.0502 127.531 -41.0502 962.943 -77.0406 137.679 -91.3496 -1377.52 GPRESSAVG: 465400 509.584 -48.3153 122.48 -41.4042 960.75 -69.5546 142.656 -86.2113 -1374.54 ENERGY: 465400 6413.4558 12146.1401 5071.2213 250.2731 -113534.5119 1158.1464 3.0622 0.0000 35452.3254 -53039.8875 310.6112 -88492.2129 -52852.2654 309.1334 -12215.2848 -175.7650 454851.6630 32.2764 31.9311 SMD 465500 -7.76112 -12.6846 0.994841 0 0 -94.4363 PRESSURE: 465500 -11707.6 248.07 196.147 248.07 -10958.6 135.089 199.934 130.706 -13050.5 GPRESSURE: 465500 358.45 143.789 -22.371 32.8047 985.483 -42.3739 222.995 326.822 -1185.82 PRESSAVG: 465500 484.488 -151.061 87.5107 -151.061 829.705 -118.933 99.766 -124.095 -1318.03 GPRESSAVG: 465500 471.096 -144.452 87.0526 -131.33 831.97 -116.52 99.9602 -128.253 -1307.6 ENERGY: 465500 6423.2418 12246.4379 5089.9504 252.3611 -113244.8545 1030.3720 1.9128 0.0000 35275.4225 -52925.1559 309.0613 -88200.5784 -52745.8894 309.6763 -11905.5816 52.7057 454726.8365 -1.2802 -1.5099 SMD 465600 -7.75614 -12.904 1.67285 0 0 -330.322 PRESSURE: 465600 -12271.9 468.65 347.67 468.65 -11256.3 -159.809 341.479 -161.777 -13121.5 GPRESSURE: 465600 279.993 276.631 376.774 149.924 819.475 -78.9016 316.928 47.955 -1119.36 PRESSAVG: 465600 421.891 -42.0863 135.368 -42.0863 869.425 16.1024 133.455 10.5231 -1300.22 GPRESSAVG: 465600 429.084 -50.5108 139.762 -49.6741 875.842 11.707 131.221 20.31 -1305.88 ENERGY: 465600 6380.8985 12312.3336 5047.7002 250.0119 -113343.4482 1209.1223 1.5369 0.0000 35166.7942 -52975.0506 308.1096 -88141.8448 -52783.7603 309.4895 -12216.5745 -6.6313 454803.3566 -2.9662 -0.3196 SMD 465700 -7.55691 -13.2483 1.38419 0 0 -230.387 PRESSURE: 465700 -11880.5 -139.425 32.8981 -139.425 -11297.2 -24.1425 26.0821 -9.5042 -13648.5 GPRESSURE: 465700 449.302 -124.462 -74.4794 42.4873 633.431 10.4231 57.0161 3.00964 -1169.26 PRESSAVG: 465700 418.448 -73.2199 31.1686 -73.2199 732.193 11.1019 31.6109 12.2031 -1182.92 GPRESSAVG: 465700 425.012 -76.5598 21.8713 -76.5165 731.921 8.20848 32.482 4.14253 -1177.53 ENERGY: 465700 6481.7742 12282.9651 5033.9746 250.3321 -113391.3471 1275.0796 1.2692 0.0000 35236.5047 -52829.4475 308.7203 -88065.9523 -52648.2619 310.0833 -12275.3979 -28.8434 455294.1025 -10.7594 -6.8653 SMD 465800 -7.36849 -13.2166 1.61766 0 0 -311.843 PRESSURE: 465800 -11518.5 -96.2636 -439.169 -96.2636 -11380 -231.661 -443.168 -219.028 -13438.5 GPRESSURE: 465800 804.694 -5.13527 -417.044 -96.4051 798.157 42.6997 -301.88 157.635 -1094.96 PRESSAVG: 465800 484.551 -73.9915 40.0527 -73.9915 633.336 -100.138 33.7891 -87.9313 -1214.01 GPRESSAVG: 465800 490.379 -67.5993 40.5281 -73.5482 629.777 -98.4546 34.2453 -76.9946 -1222.97 ENERGY: 465800 6437.0818 12223.2017 5071.6777 262.5893 -113182.1008 1159.5793 0.8775 0.0000 35258.2987 -52768.7948 308.9113 -88027.0935 -52588.6063 310.2229 -12112.3368 169.2965 455586.7062 -32.0413 -34.2720 SMD 465900 -7.73318 -13.1743 1.58181 0 0 -299.737 PRESSURE: 465900 -12017 -145.211 -202.473 -145.211 -11921.6 -56.998 -209.274 -53.4415 -13614.1 GPRESSURE: 465900 450.984 -319.568 264.947 -102.401 793.027 30.3255 62.1315 40.241 -1258.69 PRESSAVG: 465900 436.557 47.5549 -20.0262 47.5549 676.64 -134.583 -23.476 -126.13 -1084.67 GPRESSAVG: 465900 428.547 54.2113 -15.4298 52.0338 683.542 -142.645 -28.7307 -126.418 -1078.16 ENERGY: 465900 6402.1883 12117.2565 5075.9972 244.6685 -113494.5302 1283.9805 2.0993 0.0000 35662.7064 -52705.6336 312.4545 -88368.3400 -52511.4311 310.6146 -12517.5966 -4.8940 455719.6421 9.5082 11.3091 SMD 466000 -7.45886 -13.5411 1.59579 0 0 -304.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 466000 -12232.9 11.1574 0.730148 11.1574 -12310.9 -287.12 6.13069 -306.187 -13726.6 GPRESSURE: 466000 158.721 27.7328 156.985 -34.2134 232.045 -194.826 -158.975 -85.1829 -1459.18 PRESSAVG: 466000 501.13 28.8607 -35.8977 28.8607 750.043 -9.62302 -41.3635 -18.0677 -1250.6 GPRESSAVG: 466000 496.082 22.4086 -42.4909 17.713 752.464 -5.24574 -34.3242 -34.595 -1258.83 TIMING: 466000 CPU: 10630.2, 0.0229266/step Wall: 10630.2, 0.0229266/step, 35.2432 hours remaining, 176.097656 MB of memory 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 6508.3754 12285.7876 5041.8607 247.5603 -113492.4314 1245.8435 2.3488 0.0000 35388.9263 -52771.7288 310.0558 -88160.6552 -52588.4066 310.6565 -12756.7828 -356.1391 455342.7871 0.1897 -3.4270 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 -7.74039 -13.1864 1.30276 0 0 -203.49 PRESSURE: 466100 -11935.1 354.794 -218.898 354.794 -11830.4 -222.752 -221.745 -234.531 -13569.2 GPRESSURE: 466100 314.363 -11.389 -152.334 -24.3815 418.615 -37.3876 -189.518 43.0807 -1359.24 PRESSAVG: 466100 571.943 36.0028 -129.996 36.0028 760.758 -77.8892 -130.37 -93.7991 -1283.29 GPRESSAVG: 466100 581.884 34.4358 -130.295 41.4166 745.121 -80.0847 -142.482 -72.3852 -1275.27 ENERGY: 466100 6372.9796 12283.0905 5061.4287 234.5006 -113243.2114 1178.0355 1.6365 0.0000 35308.8178 -52802.7221 309.3539 -88111.5399 -52617.5255 310.3509 -12444.9018 -208.7550 455339.1924 16.4717 17.2446 SMD 466200 -7.38379 -13.082 1.39877 0 0 -237.191 PRESSURE: 466200 -11683 46.2396 -362.716 46.2396 -11534.4 -86.083 -363.403 -89.5464 -12703.5 GPRESSURE: 466200 622.954 -119.029 -355.984 -133.476 641.374 -215.041 -232.62 -307.651 -804.983 PRESSAVG: 466200 578.271 -66.2587 -8.83324 -66.2587 589.104 -38.3648 -6.15482 -49.8897 -1225.18 GPRESSAVG: 466200 573.264 -62.1528 -15.1651 -74.4173 592.143 -35.6444 8.17535 -62.0938 -1224.88 ENERGY: 466200 6457.7788 12361.5101 5069.0940 241.2008 -113386.4082 1229.1163 0.5354 0.0000 35262.3326 -52764.8403 308.9466 -88027.1728 -52580.5444 310.1220 -11973.6148 153.1149 455482.9505 -19.2689 -19.8245 SMD 466300 -7.4654 -13.373 1.417 0 0 -243.872 PRESSURE: 466300 -12662.4 -162.433 -158.137 -162.433 -11431.9 65.7649 -166.601 72.6795 -13755.2 GPRESSURE: 466300 -180.778 -258.375 -48.0238 -247.27 678.562 -91.6533 -13.6262 49.1901 -1791.67 PRESSAVG: 466300 521.09 -63.1672 -6.62535 -63.1672 764.597 -114.652 -12.7289 -114.419 -1258.91 GPRESSAVG: 466300 520.248 -62.603 1.54045 -52.0198 764.066 -118.014 -17.6618 -109.914 -1260.46 ENERGY: 466300 6501.3301 12280.9840 5120.7432 233.3808 -113259.1404 1210.4390 0.4060 0.0000 35174.6038 -52737.2536 308.1780 -87911.8573 -52559.7331 309.6015 -12616.4791 -431.2939 456246.5425 8.9268 7.9508 SMD 466400 -7.47515 -13.0789 1.88809 0 0 -407.872 PRESSURE: 466400 -12089.9 -55.5143 173.253 -55.5143 -11221.2 -121.714 163.772 -120.495 -12782.2 GPRESSURE: 466400 334.406 -105.851 -6.94707 6.47652 811.804 -179.335 -45.9904 -39.9972 -810.751 PRESSAVG: 466400 565.363 -10.4489 74.7227 -10.4489 685.188 -21.0433 66.4164 -20.8754 -1222.91 GPRESSAVG: 466400 564.187 -13.5231 66.2044 -10.5887 688.881 -12.5088 63.1121 -30.8222 -1223.24 ENERGY: 466400 6400.7855 12210.8595 5050.6081 264.0557 -113018.9949 1020.9284 1.3599 0.0000 35357.2056 -52713.1922 309.7778 -88070.3978 -52528.7602 309.6756 -12031.0957 111.8195 456336.0010 9.2129 9.9424 SMD 466500 -7.71103 -12.8786 1.44427 0 0 -254.039 PRESSURE: 466500 -11683.1 -203.646 151.009 -203.646 -10863.9 -218.374 142.075 -211.686 -13558.6 GPRESSURE: 466500 347.841 -124.383 109.318 -250.145 1125.01 -26.4191 44.6465 95.3886 -1526.3 PRESSAVG: 466500 542.257 -49.3224 34.9236 -49.3224 647.342 46.774 26.4876 52.4584 -1226.91 GPRESSAVG: 466500 543.594 -42.1669 45.2764 -59.4806 659.47 48.4908 32.082 56.5458 -1231.76 ENERGY: 466500 6398.0670 12172.9667 5021.2550 237.8030 -113237.9657 1133.6600 1.9422 0.0000 35503.6517 -52768.6201 311.0609 -88272.2718 -52572.7733 309.5669 -12035.2147 -17.8179 456755.5309 -12.4369 -9.5646 SMD 466600 -7.49476 -13.1536 1.45552 0 0 -258.295 PRESSURE: 466600 -11444.7 -92.341 -160.232 -92.341 -11862.8 -154.685 -166.717 -143.245 -13188.1 GPRESSURE: 466600 828.134 -125.719 -130.37 -225.383 566.945 -92.1772 78.502 -130.407 -904.396 PRESSAVG: 466600 533.218 -76.2026 88.8387 -76.2026 684.479 -0.182075 80.2045 10.3617 -1273.98 GPRESSAVG: 466600 535.547 -74.0931 93.1326 -75.0185 676.44 2.66479 83.0409 11.3178 -1258.31 ENERGY: 466600 6415.0444 12297.0804 5086.9620 237.1564 -113343.7811 1232.9647 2.7687 0.0000 35242.4958 -52829.3086 308.7728 -88071.8045 -52646.7008 309.6657 -12165.2238 163.5613 456293.1543 -18.7604 -15.4408 SMD 466700 -7.2931 -13.0771 1.41857 0 0 -245.807 PRESSURE: 466700 -11739.9 130.372 141.616 130.372 -11984.4 87.8351 145.996 99.0986 -13077.2 GPRESSURE: 466700 598.677 258.326 148.86 140.076 688.624 135.529 106.581 42.8871 -904.701 PRESSAVG: 466700 607.248 16.0577 143.906 16.0577 646.94 -105.836 142.541 -94.0759 -1250.76 GPRESSAVG: 466700 613.513 -1.85819 145.431 11.6698 645.47 -103.465 134.806 -105.981 -1258.22 ENERGY: 466700 6397.4309 12223.3404 5110.4946 244.6362 -113289.9336 1068.7637 2.7160 0.0000 35393.0014 -52849.5504 310.0915 -88242.5518 -52660.5354 310.2303 -12267.1595 127.5332 455434.1302 1.1414 0.2529 SMD 466800 -7.5534 -13.257 1.44121 0 0 -254.017 PRESSURE: 466800 -11872.9 -276.141 23.5967 -276.141 -11541.8 56.8055 30.5837 66.8678 -13960.8 GPRESSURE: 466800 450.692 -111.204 61.9325 -138.273 736.668 166.565 69.5318 -67.2759 -1598.46 PRESSAVG: 466800 558.605 -68.0116 146.633 -68.0116 652.529 -60.1967 153.472 -53.9761 -1255.8 GPRESSAVG: 466800 550.545 -65.7199 141.884 -58.3921 648.875 -66.1375 157.763 -53.644 -1261.02 ENERGY: 466800 6341.6694 12201.6617 5063.2791 249.8167 -113465.1573 1234.8346 1.7105 0.0000 35498.7202 -52873.4651 311.0177 -88372.1853 -52688.5575 309.8036 -12458.5346 -137.0330 456043.9364 -14.8891 -20.5344 SMD 466900 -7.32352 -13.0333 1.47599 0 0 -266.45 PRESSURE: 466900 -12201.3 -333.802 442.132 -333.802 -11382.6 -149.108 443.748 -146.499 -13778.6 GPRESSURE: 466900 535.466 -315.664 290.307 -163.602 820.103 86.7216 144.309 62.1812 -1438.9 PRESSAVG: 466900 624.25 -72.7684 101.516 -72.7684 746.139 -64.8424 108.182 -57.4071 -1293.59 GPRESSAVG: 466900 624.539 -59.0334 104.3 -85.4075 744.686 -63.5442 104.877 -40.8352 -1293.6 ENERGY: 466900 6379.2870 12178.1793 5077.7128 255.0936 -113319.2731 1042.4612 1.1639 0.0000 35426.4332 -52958.9421 310.3844 -88385.3753 -52779.3844 310.4024 -12454.1613 -27.7763 456050.5646 25.5984 25.2082 SMD 467000 -7.39448 -13.2687 1.40786 0 0 -243.128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 467000 -12073.7 257.34 -128.583 257.34 -10654.8 -372.863 -132.864 -365.672 -13949.3 GPRESSURE: 467000 230.274 20.7778 -70.5276 244.481 1119.15 -290.732 -30.6818 -248.719 -1699.13 PRESSAVG: 467000 531.955 -30.2924 60.8086 -30.2924 815.683 -56.7156 57.6 -50.6822 -1301.5 GPRESSAVG: 467000 533.013 -32.3592 54.9021 -28.9827 815.216 -66.5517 70.4046 -54.2888 -1301.37 TIMING: 467000 CPU: 10653.1, 0.0228889/step Wall: 10653.1, 0.0228889/step, 35.1789 hours remaining, 176.097656 MB of memory 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 6386.2569 12246.6135 5061.0486 253.3478 -113035.7773 1001.9088 1.0379 0.0000 35059.4625 -53026.1012 307.1692 -88085.5637 -52845.3110 308.6134 -12225.9282 -116.5710 455772.3466 15.3807 15.6188 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 -6.88831 -12.9377 1.34019 0 0 -219.967 PRESSURE: 467100 -11499.6 -109.923 -33.7131 -109.923 -11506.2 -108.879 -29.6411 -110.488 -13717 GPRESSURE: 467100 782.446 36.598 -1.35433 21.1964 717.488 -119.268 -152.845 -157.523 -1501.76 PRESSAVG: 467100 564.007 3.22285 85.3103 3.22285 793.428 -26.302 82.5727 -24.9377 -1379.94 GPRESSAVG: 467100 561.426 -8.73876 83.248 15.0214 802.447 -17.702 82.3723 -32.4258 -1379.81 ENERGY: 467100 6410.5252 12184.8745 5078.1422 258.5727 -113514.1109 1293.5059 0.5786 0.0000 35341.2019 -52946.7098 309.6376 -88287.9117 -52757.8186 309.4798 -12240.9479 -0.6079 454917.9478 -7.5006 -5.3125 SMD 467200 -7.32788 -13.4154 1.37218 0 0 -231.426 PRESSURE: 467200 -11575.8 -54.7826 426.597 -54.7826 -11072.7 -293.631 433.56 -293.322 -13124.8 GPRESSURE: 467200 767.93 -180.535 345.073 -0.129042 1206.14 -208.232 218.004 -74.2254 -1239.67 PRESSAVG: 467200 693.286 -103.21 109.609 -103.21 693.407 -94.3429 113.39 -88.7046 -1391.98 GPRESSAVG: 467200 694.107 -97.5574 106.262 -100.914 691.035 -95.4113 107.037 -77.2336 -1387.21 ENERGY: 467200 6312.2532 12187.5010 5022.0637 238.5637 -113412.8149 1316.4511 0.3544 0.0000 35390.2810 -52945.3468 310.0676 -88335.6278 -52758.1794 309.5178 -11924.4581 244.7979 455035.3883 -1.7627 -0.6882 SMD 467300 -7.41018 -12.9711 1.36771 0 0 -230.22 PRESSURE: 467300 -11796.6 -253.354 -20.5216 -253.354 -11828.4 -153.597 -20.6697 -168.106 -13527.1 GPRESSURE: 467300 237.467 -229.562 98.613 -176.146 494.907 -57.1016 202.793 -225.28 -1390.09 PRESSAVG: 467300 565.038 -172.388 156.733 -172.388 832.897 3.01574 163.022 -2.38246 -1330.28 GPRESSAVG: 467300 563.625 -168.259 169.09 -177.123 828.42 8.29424 161.064 -10.54 -1329.55 ENERGY: 467300 6273.0499 12170.9569 5111.1190 244.1671 -113416.6859 1198.4579 2.1504 0.0000 35407.7276 -53009.0571 310.2205 -88416.7847 -52825.1462 310.4758 -12384.0357 -219.2385 454779.7633 22.5517 20.8325 SMD 467400 -7.25604 -13.4918 1.42588 0 0 -250.778 PRESSURE: 467400 -12148.3 -662.575 -54.1864 -662.575 -11545.7 -45.9331 -45.1781 -73.4959 -13368.1 GPRESSURE: 467400 253.617 -265.286 135.513 -313.892 819.358 92.2829 -21.5587 29.9143 -1270.02 PRESSAVG: 467400 601.801 -18.2574 141.842 -18.2574 835.939 -83.4472 144.901 -103.937 -1425.11 GPRESSAVG: 467400 602.527 -27.8924 132.604 -16.6196 842.703 -85.1874 137.483 -102.018 -1428.46 ENERGY: 467400 6338.6510 12224.1315 5028.9078 250.5656 -113486.8025 1330.9488 1.5704 0.0000 35351.6884 -52960.3390 309.7295 -88312.0274 -52778.3325 309.9694 -12354.0300 -65.6822 454845.7326 4.2104 5.5885 SMD 467500 -7.73845 -12.9631 1.08903 0 0 -134.105 PRESSURE: 467500 -11350.1 -419.673 -427.725 -419.673 -11107 -394.799 -419.265 -404.304 -13509.6 GPRESSURE: 467500 737.263 -29.6221 -77.2741 -145.076 1108.92 -159.266 -39.026 -59.2739 -1195.8 PRESSAVG: 467500 539.073 -118.903 67.9779 -118.903 729.442 -78.2464 72.7405 -92.7881 -1282.06 GPRESSAVG: 467500 537.536 -115.095 69.8507 -124.159 724.667 -89.2545 84.6634 -94.5237 -1286.96 ENERGY: 467500 6420.9248 12191.1026 5070.3235 242.9221 -113468.7260 1412.0135 2.0374 0.0000 35246.8773 -52882.5248 308.8112 -88129.4021 -52692.2596 309.7714 -11988.9176 216.7945 455244.9196 -4.5140 -8.2537 SMD 467600 -7.22751 -13.0711 1.18789 0 0 -168.795 PRESSURE: 467600 -11169.6 -389.504 134.524 -389.504 -11153.1 -49.6951 147.644 -60.7517 -14063.8 GPRESSURE: 467600 839.708 -48.8305 294.261 -85.0815 1033.35 -231.126 94.9109 79.094 -1731.51 PRESSAVG: 467600 550.84 -187.172 63.0684 -187.172 802.751 -18.9642 74.8872 -31.6146 -1381.68 GPRESSAVG: 467600 561.898 -182.266 69.6109 -167.711 799.211 -13.4662 75.925 -37.3529 -1381.75 ENERGY: 467600 6387.8298 12272.5948 5079.9289 267.7538 -113518.1555 1374.9311 3.1101 0.0000 35236.1990 -52895.8081 308.7177 -88132.0071 -52713.9909 309.3293 -12128.8411 47.1833 455201.2625 -9.3638 -6.8791 SMD 467700 -7.00052 -12.7237 1.2896 0 0 -204.476 PRESSURE: 467700 -11548 -112.923 -275.732 -112.923 -11040.1 -318.29 -271.835 -320.727 -12793.3 GPRESSURE: 467700 636.144 159.782 -159.726 6.8275 1268.56 -135.67 -120.856 -271.575 -837.352 PRESSAVG: 467700 560.651 -127.239 -19.114 -127.239 803.245 -97.8217 -6.7806 -109.068 -1323.34 GPRESSAVG: 467700 553.988 -117.597 -29.3546 -130.028 811.788 -97.5391 -21.5461 -97.0806 -1325.47 ENERGY: 467700 6366.8329 12148.5195 5166.6563 256.3011 -113466.9336 1361.2191 2.9830 0.0000 35417.1411 -52747.2804 310.3030 -88164.4215 -52560.1588 310.6110 -11793.7820 355.7845 455269.1089 13.5178 13.4351 SMD 467800 -7.23605 -13.3483 1.04675 0 0 -120.46 PRESSURE: 467800 -11564.1 -449.849 170.216 -449.849 -11271.7 144.607 182.064 141.941 -12918.6 GPRESSURE: 467800 826.719 -101.468 52.6845 -123.481 1178.44 -90.2216 301.138 -41.8887 -1086.4 PRESSAVG: 467800 577.646 -205.664 73.6046 -205.664 725.798 -17.1108 80.4637 -17.9584 -1289.14 GPRESSAVG: 467800 571.657 -217.574 83.0024 -210.399 728.05 -15.4793 86.4522 -21.3162 -1289.19 ENERGY: 467800 6484.0058 12331.1566 5049.7691 244.5546 -113615.4829 1484.1968 3.6012 0.0000 35372.6203 -52645.5786 309.9129 -88018.1989 -52464.9449 311.1359 -11918.1280 306.2555 454821.4820 4.7669 3.5051 SMD 467900 -7.03632 -12.9715 1.44121 0 0 -257.84 PRESSURE: 467900 -11901.9 -214.364 -120.07 -214.364 -11567.4 223.254 -118.417 217.099 -13580.4 GPRESSURE: 467900 318.849 -49.8049 -69.8021 32.949 749.57 -84.5149 -200.349 127.976 -1727.82 PRESSAVG: 467900 448.096 -127.058 40.7359 -127.058 860.233 -26.5833 50.0804 -30.8269 -1263.07 GPRESSAVG: 467900 456.246 -126.129 34.3952 -130.721 852.69 -34.1934 55.9596 -31.5845 -1263.58 ENERGY: 467900 6483.3999 12199.7606 5096.8382 230.7506 -113074.7847 1061.7603 3.1478 0.0000 35316.8273 -52682.2999 309.4241 -87999.1273 -52501.9029 310.4038 -12349.9047 -219.8004 455870.3617 15.0865 15.1201 SMD 468000 -7.24919 -13.1383 1.48149 0 0 -272.18 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 468000 -11614.7 250.721 64.5473 250.721 -11602.6 41.4443 64.1552 21.9628 -13595.4 GPRESSURE: 468000 608.351 63.2025 138.823 357.32 922.871 99.0632 239.502 -13.3358 -1293.08 PRESSAVG: 468000 519.577 -124.805 112.725 -124.805 902.949 -15.5646 118.284 -34.1898 -1338.44 GPRESSAVG: 468000 516.65 -118.336 113.293 -115.762 904.986 -6.68518 112.031 -28.0927 -1340.86 TIMING: 468000 CPU: 10675.9, 0.0228743/step Wall: 10675.9, 0.0228743/step, 35.1502 hours remaining, 176.097656 MB of memory 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 6513.2903 12265.2224 5057.9122 250.4255 -113169.4003 1132.8853 2.2079 0.0000 35238.2849 -52709.1717 308.7359 -87947.4566 -52521.5476 310.4130 -12270.8677 79.3799 454021.8126 28.0278 26.9260 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 -7.40897 -12.8165 1.22309 0 0 -182.761 PRESSURE: 468100 -11866.8 -145.926 195.075 -145.926 -11717 53.452 199.855 37.681 -14066.4 GPRESSURE: 468100 239.16 -127.141 -35.2479 -148.058 607.458 101.77 164.826 50.3387 -1836.34 PRESSAVG: 468100 430.97 -3.03052 9.85299 -3.03052 886.361 -49.5873 11.2115 -67.7994 -1385.25 GPRESSAVG: 468100 428.797 -7.83566 5.22614 -20.2116 881.355 -50.5951 11.8958 -77.2098 -1374.69 ENERGY: 468100 6495.1493 12225.0699 5050.1283 246.5016 -112708.5741 706.8838 2.0387 0.0000 35300.0013 -52682.8011 309.2767 -87982.8024 -52504.8665 310.7771 -12550.0591 -329.9064 455287.8627 -22.6395 -21.5126 SMD 468200 -7.38449 -13.0983 1.40809 0 0 -247.377 PRESSURE: 468200 -11784.2 -77.4471 504.811 -77.4471 -11315.7 -120.103 503.887 -129.799 -13207.6 GPRESSURE: 468200 410.018 -112.745 355.715 -246.651 707.053 -127.411 165.587 -191.099 -1130.44 PRESSAVG: 468200 476.816 -56.9872 149.367 -56.9872 863.431 -34.5807 152.434 -46.5355 -1338.43 GPRESSAVG: 468200 480.235 -61.5362 156.808 -49.2438 861.983 -31.9726 150.104 -50.5619 -1337.99 ENERGY: 468200 6449.9538 12379.1189 5052.1558 236.8820 -113435.6493 1176.6801 1.4545 0.0000 35492.4818 -52646.9223 310.9631 -88139.4041 -52460.3296 311.2840 -12102.5151 -4.4571 455607.7058 0.6055 1.4085 LDB: ============= START OF LOAD BALANCING ============== 10689.2 LDB: ============== END OF LOAD BALANCING =============== 10689.2 SMD 468300 -7.29683 -13.0987 1.24892 0 0 -192.431 PRESSURE: 468300 -11996.9 42.9444 307.937 42.9444 -11857.8 240.144 304.381 222.17 -13952.2 GPRESSURE: 468300 110.942 -64.2051 209.483 -102.926 376.8 282.512 168.189 98.3422 -1695.14 PRESSAVG: 468300 528.806 -97.0125 78.1083 -97.0125 746.545 -73.1528 77.5691 -84.1775 -1242 GPRESSAVG: 468300 527.252 -92.0286 80.4767 -97.4037 753.39 -77.8127 81.0797 -75.777 -1248.22 ENERGY: 468300 6415.7487 12244.6701 5087.4718 238.1386 -113006.1583 962.8340 1.7667 0.0000 35432.4698 -52623.0584 310.4373 -88055.5282 -52432.1946 311.2032 -12602.2962 -402.4666 456103.8214 11.1160 10.8070 LDB: ============= START OF LOAD BALANCING ============== 10691.5 LDB: TIME 10691.5 LOAD: AVG 1.56526 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28599 LDB: TIME 10691.5 LOAD: AVG 1.56526 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28599 LDB: ============== END OF LOAD BALANCING =============== 10691.5 SMD 468400 -7.35962 -13.299 1.7265 0 0 -358.686 PRESSURE: 468400 -11580.7 -384.152 245.805 -384.152 -10994.8 152.017 240.247 130.168 -13101.3 GPRESSURE: 468400 401.464 -116.792 33.4751 -192.477 1102.3 73.9871 -42.2146 112.689 -901.206 PRESSAVG: 468400 507.414 -48.3056 142.522 -48.3056 880.622 23.3563 141.803 0.269007 -1347.29 GPRESSAVG: 468400 513.548 -48.3108 142.143 -40.2487 874.601 30.1307 143.505 -8.5193 -1348.17 ENERGY: 468400 6321.8612 12245.5350 5104.0470 246.6484 -113293.7019 1300.0660 2.7432 0.0000 35403.1556 -52669.6455 310.1804 -88072.8012 -52475.1382 310.7525 -11892.2622 200.8529 455573.2834 13.5817 13.3251 SMD 468500 -7.57953 -13.0314 1.27718 0 0 -202.94 PRESSURE: 468500 -11500 -52.785 252.518 -52.785 -11531.6 -170.306 259.47 -183.665 -12776.4 GPRESSURE: 468500 657.229 11.0809 8.4579 -108.076 787.293 -154.628 5.51887 -208.982 -623.877 PRESSAVG: 468500 478.52 -200.017 39.0953 -200.017 744.004 -62.3442 37.3069 -80.401 -1278.31 GPRESSAVG: 468500 472.416 -207.706 33.4136 -201.083 753.594 -68.3062 25.3347 -78.1153 -1285.77 ENERGY: 468500 6451.2363 12283.5757 5131.6990 257.8565 -113457.6183 1171.0279 2.2701 0.0000 35539.7276 -52620.2252 311.3770 -88159.9527 -52430.3360 311.6626 -11936.0056 273.5485 456244.0666 -18.5940 -19.9211 SMD 468600 -7.15193 -13.2076 1.62974 0 0 -325.767 PRESSURE: 468600 -11593.8 -446.578 -533.844 -446.578 -11816.2 -199.289 -524.777 -213.126 -12818.2 GPRESSURE: 468600 749.758 -302.857 -481.571 -169.974 939.351 -135.548 -351.419 -67.6895 -684.147 PRESSAVG: 468600 526.225 -133.509 51.5551 -133.509 775.022 0.657706 58.8723 -10.336 -1322.44 GPRESSAVG: 468600 528.63 -126.158 53.0803 -143.543 768.939 -4.78426 68.2176 -13.4748 -1312.99 ENERGY: 468600 6544.9798 12195.7431 5067.4033 238.6341 -113428.5602 1336.5663 2.5840 0.0000 35434.6695 -52607.9800 310.4565 -88042.6495 -52432.5620 311.1593 -12076.0514 334.9874 455750.9418 -7.0634 -5.1397 SMD 468700 -7.62773 -13.608 1.31763 0 0 -217.687 PRESSURE: 468700 -12207.8 -148.518 -148.977 -148.518 -11767.9 -183.45 -156.23 -195.515 -13029.2 GPRESSURE: 468700 -81.0121 32.5676 -216.012 53.2294 638.813 -187.776 -127.59 -124.896 -1192.67 PRESSAVG: 468700 414.876 -122.347 -68.929 -122.347 789.457 -83.6683 -67.5918 -93.5528 -1124.3 GPRESSAVG: 468700 401.561 -119.744 -60.6842 -108.183 793.579 -82.6807 -66.0609 -77.5805 -1125.55 ENERGY: 468700 6487.1450 12444.5994 5098.0839 248.8105 -113207.5445 1054.6015 2.4663 0.0000 35358.3504 -52513.4875 309.7879 -87871.8379 -52322.2031 311.4923 -12334.9844 -211.6226 456260.8297 26.6774 23.1957 SMD 468800 -7.38873 -13.2357 1.53337 0 0 -292.982 PRESSURE: 468800 -12472.3 -324.457 -101.531 -324.457 -12250.2 183.791 -109.806 176.067 -14132 GPRESSURE: 468800 -208.098 -143.829 -124.77 -252.753 -250.765 216.035 -129.644 31.9102 -2259.21 PRESSAVG: 468800 517.576 -101.097 -15.3305 -101.097 684.143 -19.3623 -23.4806 -28.9857 -1125.13 GPRESSAVG: 468800 519.389 -111.343 -18.898 -114.094 674.141 -8.58997 -15.653 -39.8401 -1132.2 ENERGY: 468800 6376.7865 12369.0131 5105.2123 256.2655 -112965.9560 790.9566 0.9274 0.0000 35579.3879 -52487.4067 311.7245 -88066.7946 -52287.4716 311.7917 -12951.4789 -906.0249 457400.6440 25.5282 20.4424 SMD 468900 -7.25787 -13.3878 1.65762 0 0 -336.495 PRESSURE: 468900 -11451.4 96.9192 -233.237 96.9192 -11067.1 26.9962 -225.199 1.84546 -13017 GPRESSURE: 468900 643.5 77.4095 -139.161 -23.4144 911.105 316.116 -85.0562 -7.26855 -1075.09 PRESSAVG: 468900 577.089 -70.2073 -183.299 -70.2073 696.077 12.0018 -185.197 -5.15033 -1307.88 GPRESSAVG: 468900 585.439 -64.1724 -187.552 -71.2989 701.123 -0.197963 -191.114 3.56442 -1301.01 ENERGY: 468900 6529.1993 12251.6146 5085.2038 285.9881 -113149.6933 1170.9296 1.5218 0.0000 35390.7602 -52434.4760 310.0718 -87825.2362 -52244.6983 310.5903 -11845.2042 159.8382 456904.3690 -11.5713 -4.8143 SMD 469000 -7.54271 -13.1217 1.77593 0 0 -377.942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 469000 -11234.2 126.218 129.695 126.218 -11579.8 -168.033 132.355 -175.127 -12917.1 GPRESSURE: 469000 511.051 57.2927 192.571 32.0898 367.655 63.598 116.373 -53.3768 -1025.98 PRESSAVG: 469000 638.585 -117.977 9.44109 -117.977 709.838 -21.3725 12.4481 -35.9764 -1281.58 GPRESSAVG: 469000 627.483 -118.578 16.7652 -122.926 716.252 -17.5108 5.27429 -44.3592 -1276.58 TIMING: 469000 CPU: 10698.9, 0.0229192/step Wall: 10698.9, 0.0229192/step, 35.2127 hours remaining, 176.097656 MB of memory 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 6435.2327 12238.3769 5058.1406 245.6824 -112926.7430 964.1286 1.2977 0.0000 35505.8014 -52478.0827 311.0797 -87983.8840 -52291.6350 310.7637 -11910.3469 -49.0932 457196.8769 22.2819 22.3862 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 -7.42811 -13.3715 1.62463 0 0 -325.728 PRESSURE: 469100 -11935.7 -64.2491 163.724 -64.2491 -12011.6 -64.5889 168.756 -64.5519 -13307.3 GPRESSURE: 469100 97.9361 -116.207 -40.2519 -247.199 519.363 -175.245 262.623 -198.183 -1275.37 PRESSAVG: 469100 513.142 -96.1675 -37.1143 -96.1675 625.97 -35.1228 -33.5532 -38.0287 -1192.78 GPRESSAVG: 469100 512.506 -92.735 -40.2057 -97.7343 630.264 -32.9076 -22.8962 -30.9486 -1197.37 ENERGY: 469100 6399.2010 12250.1818 5105.5711 238.3337 -113077.3763 1088.0151 1.8030 0.0000 35542.4055 -52451.8650 311.4005 -87994.2706 -52259.4830 311.0217 -12418.1916 -219.3556 457033.4207 -17.8874 -18.1991 SMD 469200 -7.5121 -13.2228 1.48359 0 0 -277.078 PRESSURE: 469200 -11336.1 276.819 377.263 276.819 -11280.8 -193.584 375.915 -204.489 -13263.6 GPRESSURE: 469200 836.981 62.5051 219.011 1.26213 993.849 -104.585 237.758 -149.265 -1185.8 PRESSAVG: 469200 468.559 -69.953 45.9224 -69.953 748.529 24.0674 49.7238 18.6304 -1169.89 GPRESSAVG: 469200 475.9 -74.1675 38.2743 -69.9784 743.933 19.743 44.4202 7.74569 -1169.85 ENERGY: 469200 6526.0010 12273.4288 5089.6458 239.1204 -113325.1466 1315.0238 2.3130 0.0000 35444.8467 -52434.7672 310.5457 -87879.6139 -52255.1250 311.2419 -11960.1843 215.0094 456221.9828 15.7315 16.6595 SMD 469300 -7.47854 -13.4477 1.50192 0 0 -283.795 PRESSURE: 469300 -12064.3 -122.416 286.708 -122.416 -11973.9 -253.533 290.245 -258.562 -13730.4 GPRESSURE: 469300 32.7045 -207.251 220.937 -325.342 146.162 -249.361 163.925 -167.526 -1631.96 PRESSAVG: 469300 440.353 -78.4699 27.9311 -78.4699 730.697 65.6399 32.5967 55.9612 -1214.5 GPRESSAVG: 469300 440.254 -80.9914 26.1809 -68.0122 719.062 69.8286 33.2061 54.7481 -1209.42 ENERGY: 469300 6563.7225 12321.8168 5130.0928 237.4497 -113138.0227 1027.3252 1.7818 0.0000 35260.4825 -52595.3514 308.9304 -87855.8339 -52412.1775 310.5690 -12589.5249 -484.3651 457360.4696 -14.4832 -16.7010 SMD 469400 -7.70279 -13.7723 1.66711 0 0 -341.529 PRESSURE: 469400 -11529.6 -51.8655 126.525 -51.8655 -10855.2 -14.0453 141.019 -15.7779 -12867.5 GPRESSURE: 469400 986.792 -51.9672 125.269 -127.574 1479.04 120.043 198.27 52.5838 -489.954 PRESSAVG: 469400 358.313 -145.009 87.4112 -145.009 779.428 64.3548 94.3034 63.1705 -1107.14 GPRESSAVG: 469400 359.931 -146.567 96.779 -140.268 783.007 61.1686 90.2633 72.4045 -1108.01 ENERGY: 469400 6520.4011 12252.3087 5078.6116 245.7370 -113705.2465 1499.4478 2.6884 0.0000 35472.4930 -52633.5591 310.7879 -88106.0521 -52448.5846 310.8222 -11750.7749 658.6264 455470.9838 10.2009 11.6427 SMD 469500 -7.5292 -13.6401 1.1681 0 0 -168.521 PRESSURE: 469500 -11642.9 -108.367 36.5102 -108.367 -11584.9 437.803 54.7938 442.002 -12964.8 GPRESSURE: 469500 409.267 -117.122 -40.6743 97.5765 560.111 262.98 112.135 315.878 -1029.3 PRESSAVG: 469500 367.44 -152.521 112.384 -152.521 780.669 -5.43086 130.361 0.304102 -1202.93 GPRESSAVG: 469500 371.006 -146.692 107.268 -155.753 787.664 -4.02258 125.609 -3.62391 -1213.03 ENERGY: 469500 6506.6473 12298.4626 5080.7628 264.4950 -113570.1777 1413.0861 4.3959 0.0000 35308.6069 -52693.7210 309.3521 -88002.3278 -52499.4176 310.4919 -12064.1920 -19.9747 456052.7444 -18.2728 -18.1196 SMD 469600 -7.83472 -13.649 1.5869 0 0 -314.359 PRESSURE: 469600 -11656.8 -211.19 -173.468 -211.19 -10898.4 -14.5638 -161.45 -6.86358 -12875.4 GPRESSURE: 469600 329.086 -250.779 -140.161 -225.778 951.85 1.68787 -71.551 -13.2474 -832.495 PRESSAVG: 469600 410.158 -165.29 14.1093 -165.29 842.06 65.44 32.0871 69.99 -1265.57 GPRESSAVG: 469600 408.286 -172.299 29.1501 -160.447 840.017 64.9126 33.9699 79.8517 -1266.24 ENERGY: 469600 6483.2478 12354.1313 5089.7444 239.4342 -113505.6894 1201.6784 4.2387 0.0000 35414.0948 -52719.1199 310.2763 -88133.2147 -52531.0542 310.6597 -11810.2129 149.4807 456358.0266 -4.4520 -5.9776 SMD 469700 -7.67553 -13.5955 1.3919 0 0 -246.964 PRESSURE: 469700 -12190.8 -216.591 -71.156 -216.591 -11396.6 59.9376 -64.9362 56.2276 -13884 GPRESSURE: 469700 -12.0042 -222.755 95.8572 -202.406 504.616 55.1235 113.921 30.3004 -1610.24 PRESSAVG: 469700 441.274 -87.134 159.6 -87.134 840.294 31.0762 168.862 32.0865 -1313.59 GPRESSAVG: 469700 446.789 -83.4961 150.72 -89.7648 844.933 35.0569 185.226 22.7419 -1298.28 ENERGY: 469700 6536.1458 12456.5033 5069.5291 263.9713 -113387.3384 1074.1133 1.9629 0.0000 35288.1004 -52697.0123 309.1724 -87985.1127 -52514.5975 310.6362 -12490.4638 -372.5438 457736.6670 -10.6749 -2.1873 SMD 469800 -7.83586 -13.562 1.81556 0 0 -394.488 PRESSURE: 469800 -11887.9 -213.642 224.122 -213.642 -11498.9 -302.353 232.507 -301.441 -13839.5 GPRESSURE: 469800 662.862 -255.645 317.927 -67.3529 502.105 -129.614 400.77 -258.029 -1531.23 PRESSAVG: 469800 503.174 -155.775 127.132 -155.775 728.213 -35.1379 132.467 -36.9882 -1231.99 GPRESSAVG: 469800 506.353 -152.239 121.201 -153.581 723.604 -35.9135 119.328 -37.2733 -1239.95 ENERGY: 469800 6511.0282 12349.9714 5048.7379 254.2510 -113387.3374 1219.0425 1.0601 0.0000 35268.1622 -52735.0843 308.9977 -88003.2465 -52555.4019 309.9510 -12408.7811 -122.0882 457444.6817 -0.1993 -3.3325 SMD 469900 -7.81965 -13.7373 1.72111 0 0 -362.024 PRESSURE: 469900 -11482.2 -107.023 474.176 -107.023 -11181.1 -411.47 484.014 -407.871 -12993.4 GPRESSURE: 469900 1023.41 -42.378 324.952 -6.48942 1178.58 -147.821 393.918 -144.579 -773.632 PRESSAVG: 469900 623.73 -68.2738 181.512 -68.2738 673.058 30.1115 190.119 31.8637 -1260.11 GPRESSAVG: 469900 614.956 -66.0054 173.658 -77.0077 673.138 29.1139 193.704 41.1993 -1269.92 ENERGY: 469900 6500.4420 12461.2637 5041.9320 241.6267 -113489.2486 1221.4279 0.9972 0.0000 35401.7390 -52619.8200 310.1680 -88021.5591 -52434.7993 310.7908 -11885.5893 476.1190 456678.0649 12.2272 6.0590 SMDTITLE: TS CURRENT_POSITION FORCE SMD 470000 -8.00244 -13.4573 1.5332 0 0 -297.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 470000 -12342.6 -11.9324 217.836 -11.9324 -11999.5 -284.088 221.162 -275.617 -13416.3 GPRESSURE: 470000 143.915 -92.409 388.157 -156.414 658.619 -119.146 241.586 -306.375 -1236.08 PRESSAVG: 470000 524.901 -60.3548 64.2355 -60.3548 629.607 39.9446 68.4801 47.6885 -1162.48 GPRESSAVG: 470000 526.763 -68.8578 75.1187 -49.7547 632.728 35.8732 66.4717 37.947 -1152.14 TIMING: 470000 CPU: 10721.7, 0.0228488/step Wall: 10721.7, 0.0228488/step, 35.0982 hours remaining, 176.097656 MB of memory 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 6471.2998 12373.5288 5027.2080 244.9990 -113637.7400 1291.0862 0.6013 0.0000 35604.8630 -52624.1539 311.9477 -88229.0169 -52444.6063 312.1681 -12586.1116 -144.5145 456061.9901 -2.6586 2.4500 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 -8.38565 -13.1297 1.69377 0 0 -353.222 PRESSURE: 470100 -11884 150.226 49.3613 150.226 -11328.2 -46.7479 58.21 -30.1903 -13681.7 GPRESSURE: 470100 501.329 -25.7417 59.4054 168.803 765.127 31.2814 247.873 -49.1105 -1535.35 PRESSAVG: 470100 481.432 -53.5978 163.488 -53.5978 801.434 71.3037 168.121 81.85 -1255.87 GPRESSAVG: 470100 473.277 -48.2982 167.645 -62.147 806.511 81.5061 162.556 81.9944 -1259.83 ENERGY: 470100 6494.1247 12503.9600 5057.8263 261.0763 -113401.0625 1167.7699 2.5227 0.0000 35264.6965 -52649.0860 308.9673 -87913.7825 -52463.3573 311.2712 -12297.9549 -89.6321 456367.6452 8.9985 6.6530 SMD 470200 -8.24606 -13.0848 1.40565 0 0 -253.476 PRESSURE: 470200 -12029.9 -231.254 323.679 -231.254 -11603.3 -270.396 335.247 -264.823 -12908.2 GPRESSURE: 470200 507.867 -171.936 288.876 -204.63 825.797 1.05569 299.13 -393.385 -773.54 PRESSAVG: 470200 554.877 -56.9267 110.852 -56.9267 818.838 72.3267 122.926 86.5319 -1276.02 GPRESSAVG: 470200 555.715 -66.6318 109.811 -49.0877 816.712 67.791 125.682 94.002 -1277.64 ENERGY: 470200 6456.7563 12307.4432 5105.2006 238.0468 -113806.6942 1439.6168 3.0155 0.0000 35599.2302 -52657.3848 311.8983 -88256.6150 -52464.8515 310.8437 -12180.4723 186.7080 456030.1625 32.5657 31.5971 SMD 470300 -7.81016 -13.188 1.52614 0 0 -295.683 PRESSURE: 470300 -11194.4 -276.513 88.459 -276.513 -10709.6 111.141 93.2403 121.595 -13077.4 GPRESSURE: 470300 848.179 -236.497 59.3983 -137.172 1535.62 -15.1736 98.9283 -39.298 -1132.78 PRESSAVG: 470300 390.259 -60.7214 79.5549 -60.7214 745.083 -21.0381 90.6123 -11.6397 -1262.48 GPRESSAVG: 470300 392.618 -56.3745 75.5358 -62.5471 743.711 -20.0959 102.126 -10.8975 -1263.93 ENERGY: 470300 6363.5858 12252.6957 5046.7786 252.7718 -113672.8224 1467.0371 2.6303 0.0000 35652.4610 -52634.8621 312.3647 -88287.3231 -52440.6819 310.7007 -11660.4823 417.0059 455208.5816 -42.3783 -42.5341 SMD 470400 -7.37746 -13.2193 1.6446 0 0 -337.182 PRESSURE: 470400 -11278.8 -478.585 286.732 -478.585 -11485 53.5198 294.333 63.3191 -13402.2 GPRESSURE: 470400 778.422 -375.926 301.346 -364.515 855.78 36.8234 269.239 20.9146 -1410.14 PRESSAVG: 470400 586.357 -106.36 57.5385 -106.36 795.633 -4.78136 71.8089 -1.74908 -1364.15 GPRESSAVG: 470400 580.965 -101.185 65.23 -108.861 792.621 -0.237691 69.1162 -16.666 -1359.3 ENERGY: 470400 6510.6981 12212.3104 5045.6572 259.2901 -113273.6337 1046.6293 2.6059 0.0000 35492.4624 -52703.9804 310.9629 -88196.4428 -52517.6812 311.2203 -12055.3528 74.6891 456143.2924 5.9466 4.7636 SMD 470500 -7.33755 -13.1598 1.63341 0 0 -333.643 PRESSURE: 470500 -12166.2 -316.914 511.948 -316.914 -12341.1 170.955 514.972 168.624 -14040.3 GPRESSURE: 470500 -111.519 -122.411 357.927 -138.026 13.4998 7.26734 362.388 -44.1463 -1954 PRESSAVG: 470500 547.063 -153.978 141.638 -153.978 657.071 -66.1795 146.839 -64.0971 -1173.82 GPRESSAVG: 470500 550.15 -162.067 125.733 -158.591 660.84 -67.6892 141.684 -55.7928 -1169.96 ENERGY: 470500 6515.0722 12349.8084 5039.9456 250.9744 -113042.8406 878.9069 2.8249 0.0000 35322.0635 -52683.2447 309.4700 -88005.3082 -52493.9076 310.8986 -12849.1929 -684.0061 456713.5889 10.1051 13.6777 SMD 470600 -7.63149 -13.3323 1.91196 0 0 -430.755 PRESSURE: 470600 -11168 -151.669 465.859 -151.669 -11640.2 -5.98149 471.046 -3.66989 -13118.4 GPRESSURE: 470600 971.312 -5.44855 377.95 -114.006 1000.58 -30.5421 416.56 97.1637 -885.788 PRESSAVG: 470600 512.279 -138.981 109.259 -138.981 678.122 -43.0873 113.975 -42.916 -1216.06 GPRESSAVG: 470600 515.246 -136.011 115.783 -138.159 674.705 -47.7138 114.532 -40.0479 -1215.34 ENERGY: 470600 6366.0055 12188.9317 5058.3230 266.9028 -113181.8552 1150.3704 1.7552 0.0000 35419.2245 -52730.3423 310.3212 -88149.5667 -52535.6866 309.9979 -11975.5358 362.0335 455631.9825 -8.5516 -8.4635 SMD 470700 -7.46465 -13.5201 1.52355 0 0 -296.172 PRESSURE: 470700 -10810.1 -155.531 118.597 -155.531 -11546.7 -127.343 139.716 -134.467 -12906.7 GPRESSURE: 470700 1115.39 -293.274 179.504 -191.155 1093.74 6.04327 32.0685 -14.5756 -647.751 PRESSAVG: 470700 681.485 -103.399 158.606 -103.399 698.814 -97.2702 173.462 -101.596 -1384.81 GPRESSAVG: 470700 675.573 -101.479 162.455 -101.736 686.692 -96.466 178.88 -110.564 -1388.07 ENERGY: 470700 6386.6829 12389.6154 5003.1796 265.4345 -113532.9991 1300.6520 1.9670 0.0000 35443.4648 -52742.0028 310.5336 -88185.4676 -52563.1333 310.0763 -11754.5053 520.4573 454539.5864 -1.5044 -8.6020 SMD 470800 -7.53737 -13.4344 1.46998 0 0 -277.908 PRESSURE: 470800 -10900.3 18.3772 432.267 18.3772 -11571.1 -24.9883 443.532 -21.7651 -13276.1 GPRESSURE: 470800 716.881 108.434 244.085 -40.2768 778.752 -34.5695 219.514 19.8751 -964.811 PRESSAVG: 470800 606.641 -69.7177 157.345 -69.7177 654.048 -63.4841 170.614 -66.1987 -1288.28 GPRESSAVG: 470800 603.47 -81.6666 152.853 -65.1752 664.816 -62.4109 160.66 -60.2483 -1289.54 ENERGY: 470800 6357.9443 12309.1405 5066.1376 250.7132 -113220.2154 1152.3819 1.4578 0.0000 35302.4216 -52780.0185 309.2979 -88082.4401 -52591.1021 310.5304 -11915.8102 176.9407 455382.8976 -9.1954 -7.0854 SMD 470900 -7.66302 -13.4065 1.76278 0 0 -379.972 PRESSURE: 470900 -11368.8 -103.488 144.925 -103.488 -11923.3 285.714 151.91 302.004 -13827.4 GPRESSURE: 470900 145.246 88.6051 186.882 -75.7725 62.3059 106.644 213.181 70.7015 -1825.09 PRESSAVG: 470900 690.36 -83.8714 210.165 -83.8714 732.869 24.5377 220.786 35.9618 -1256.95 GPRESSAVG: 470900 700.28 -75.0802 213.995 -93.1286 731.389 18.0671 214.537 35.3449 -1260.36 ENERGY: 470900 6488.1678 12265.7331 5089.1858 253.2154 -113254.7249 932.6479 1.4596 0.0000 35486.1265 -52738.1887 310.9074 -88224.3152 -52553.7942 309.8836 -12373.1495 -539.1811 455891.0957 55.4256 57.1015 SMD 471000 -7.48601 -13.3909 1.55879 0 0 -309.456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 471000 -11172.5 -274.267 -59.922 -274.267 -11229.6 96.2464 -59.1481 103.394 -13255.7 GPRESSURE: 471000 832.607 -99.1484 -16.9637 -217.912 1068.21 127.214 157.544 13.8468 -1114.98 PRESSAVG: 471000 613.019 1.90985 131.741 1.90985 668.64 182.56 135.717 193.378 -1225.27 GPRESSAVG: 471000 611.762 -0.0752226 129.485 8.35349 673.748 185.844 149.121 192.632 -1226.78 TIMING: 471000 CPU: 10744.5, 0.0228352/step Wall: 10744.5, 0.0228352/step, 35.071 hours remaining, 176.097656 MB of memory 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 6462.2837 12234.1458 5023.7337 256.9548 -113241.2755 1235.7498 0.4168 0.0000 35267.2229 -52760.7680 308.9895 -88027.9909 -52581.7679 309.6760 -11885.9148 261.9466 454745.3796 18.7949 19.5755 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 -7.67847 -13.3889 1.34733 0 0 -236.344 PRESSURE: 471100 -11700.5 -213.982 -10.4365 -213.982 -11260.8 -204.919 -6.15688 -194.447 -12903.5 GPRESSURE: 471100 498.537 -39.8875 -100.376 -177.464 953.356 -326.933 40.7153 -141.513 -744.959 PRESSAVG: 471100 568.247 -38.4417 4.80478 -38.4417 691.663 -11.7353 9.39487 -3.00938 -1310.84 GPRESSAVG: 471100 572.936 -34.9895 3.87761 -36.8957 685.928 -2.80665 10.081 -6.82193 -1299.75 ENERGY: 471100 6499.9089 12219.2616 5056.5670 249.8628 -113433.5685 1336.3008 0.4207 0.0000 35294.5652 -52776.6814 309.2290 -88071.2466 -52594.8104 310.6455 -11954.9367 235.6446 455305.5403 -16.9772 -13.6303 SMD 471200 -7.2937 -13.2954 1.06292 0 0 -137.887 PRESSURE: 471200 -11926 -36.0369 -67.1688 -36.0369 -12150.4 130.721 -62.0751 126.529 -13233.8 GPRESSURE: 471200 489.034 -188.711 -136.704 -123.063 302.101 -39.2901 -40.0277 -9.98379 -1308.75 PRESSAVG: 471200 491.207 -116.968 145.126 -116.968 723.917 -47.3716 147.07 -40.9228 -1156.33 GPRESSAVG: 471200 492.297 -120.572 145.379 -110.837 725.131 -51.2489 149.737 -35.9693 -1161.3 ENERGY: 471200 6425.7849 12246.0629 5009.6586 261.0369 -113341.5169 1163.9152 0.9901 0.0000 35403.1085 -52830.9598 310.1800 -88234.0683 -52646.6797 310.6603 -12436.7198 -172.5379 455219.0496 19.5991 18.7103 SMD 471300 -7.50583 -13.3862 1.43796 0 0 -268.523 PRESSURE: 471300 -12154.4 228.359 343.142 228.359 -11653.3 -175.406 341.424 -186.406 -13386.7 GPRESSURE: 471300 477.516 67.9611 230.16 70.7909 641.563 -211.229 207.503 -312.274 -1105.57 PRESSAVG: 471300 579.004 -68.416 124.931 -68.416 581.468 -28.6261 125.24 -35.6159 -1086.03 GPRESSAVG: 471300 572.548 -62.0782 121.437 -76.03 585.819 -32.4069 116.243 -34.3499 -1082.6 ENERGY: 471300 6432.3249 12278.6507 5135.2488 267.2447 -113105.7286 1046.2166 3.9677 0.0000 35126.5965 -52815.4787 307.7574 -87942.0753 -52633.8756 310.6376 -12398.1375 4.5022 455772.5434 24.8149 25.2560 SMD 471400 -7.53036 -13.5199 1.00529 0 0 -118.561 PRESSURE: 471400 -12099.5 -9.10252 209.254 -9.10252 -11802.8 126.488 218.027 103.24 -13482.8 GPRESSURE: 471400 210.553 134.444 -86.0126 24.8722 392.713 94.4422 77.0027 -147.381 -1161.15 PRESSAVG: 471400 607.247 -114.802 117.311 -114.802 622.982 -98.9551 124.031 -118.358 -1271.81 GPRESSAVG: 471400 604.514 -108.223 124.973 -111.418 618.503 -98.3884 138.539 -123.423 -1273.23 ENERGY: 471400 6453.6045 12207.8902 5071.5252 231.4853 -113204.3181 1126.7269 4.7288 0.0000 35221.1430 -52887.2142 308.5857 -88108.3573 -52697.5579 309.6108 -12461.6909 -185.9612 455693.4450 -13.8618 -16.7371 SMD 471500 -7.50939 -13.3847 1.53151 0 0 -301.715 PRESSURE: 471500 -11640.7 170.397 24.7588 170.397 -11013.3 -160.296 29.3393 -180.983 -13372.4 GPRESSURE: 471500 683.101 174.745 98.8449 353.265 799.77 -231.1 173.208 -122.07 -1171.74 PRESSAVG: 471500 593.864 -7.33214 103.969 -7.33214 708.928 -108.208 108.711 -124.641 -1222.23 GPRESSAVG: 471500 593.374 -17.2567 102.76 -10.9542 707.246 -99.0533 97.4512 -128.144 -1225.28 ENERGY: 471500 6411.1349 12200.3110 5107.1556 245.7461 -113500.8851 1303.8246 5.4149 0.0000 35288.9832 -52938.3147 309.1801 -88227.2979 -52753.0743 309.4963 -12008.8276 103.7117 455062.6290 26.8545 25.1122 SMD 471600 -7.62456 -13.5416 1.38608 0 0 -251.542 PRESSURE: 471600 -11412.7 -265.142 -140.602 -265.142 -11337.3 -79.0653 -135.503 -92.0867 -13651 GPRESSURE: 471600 345.404 -20.613 155.802 -215.314 736.787 -54.3883 163.684 161.464 -1279.11 PRESSAVG: 471600 589.6 -42.2735 79.1919 -42.2735 721.78 -100.546 84.1631 -117.297 -1317.65 GPRESSAVG: 471600 582.41 -43.5806 77.3365 -45.8124 730.027 -98.3627 86.0204 -114.143 -1311.47 ENERGY: 471600 6473.8776 12270.8883 5059.3257 246.8004 -113253.9916 1091.0240 5.5843 0.0000 35225.0313 -52881.4600 308.6198 -88106.4913 -52690.7945 309.6611 -12133.6680 -65.6387 455890.7593 -2.0895 0.3228 SMD 471700 -7.7801 -13.6026 1.48717 0 0 -287.007 PRESSURE: 471700 -11430.5 -460.72 -74.9947 -460.72 -11776.5 -328.288 -72.445 -329.999 -13934.6 GPRESSURE: 471700 427.493 -239.351 169.983 -309.012 601.546 -126.785 144.104 -152.71 -1466.22 PRESSAVG: 471700 615.026 -136.637 79.2681 -136.637 624.834 -192.865 86.5451 -201.501 -1231.02 GPRESSAVG: 471700 626.901 -129.313 81.4021 -144.408 619.83 -188.809 83.5927 -202.504 -1231.6 ENERGY: 471700 6558.8690 12223.8465 5015.5729 261.2650 -113570.6540 1300.9797 2.9054 0.0000 35305.6635 -52901.5519 309.3263 -88207.2154 -52720.4912 310.4211 -12380.5380 -145.7256 455436.9052 2.9472 5.0426 SMD 471800 -7.7104 -13.3835 1.08565 0 0 -147.869 PRESSURE: 471800 -11653.2 -146.744 -157.732 -146.744 -11730 -441.92 -150.569 -453.181 -13907.7 GPRESSURE: 471800 410.046 -103.378 -128.958 -66.7162 691.486 -143.193 -139.908 -154.986 -1848.45 PRESSAVG: 471800 636.639 -64.4376 5.19104 -64.4376 721.112 -178.049 11.799 -182.738 -1347.91 GPRESSAVG: 471800 643.612 -74.002 0.263292 -52.6699 722.757 -189.424 15.5104 -178.333 -1356.29 ENERGY: 471800 6488.8835 12233.7376 5014.6076 255.5929 -113238.3232 1156.7198 2.5720 0.0000 35074.7907 -53011.4191 307.3035 -88086.2097 -52822.5661 309.5032 -12430.2729 -248.9733 456248.5763 3.2814 3.3582 SMD 471900 -7.67108 -13.5699 1.50474 0 0 -293.804 PRESSURE: 471900 -11425.3 -157.543 80.7607 -157.543 -11692.6 -309.466 83.1227 -322.387 -13478.8 GPRESSURE: 471900 585.06 -115.934 195.986 -206.426 554.618 -154.793 157.955 -80.1024 -1267.68 PRESSAVG: 471900 630.358 -172.541 109.248 -172.541 717.77 -186.063 114.427 -196.543 -1240.76 GPRESSAVG: 471900 624.265 -178.963 115.275 -183.218 725.325 -188.88 107.568 -190.247 -1235.89 ENERGY: 471900 6447.5310 12183.0458 5051.6342 258.8867 -113496.2054 1307.4680 3.9697 0.0000 35254.7339 -52988.9360 308.8801 -88243.6699 -52800.3840 309.5832 -12198.8912 -42.6666 455646.6858 35.7897 37.9015 SMD 472000 -7.38887 -13.271 1.3111 0 0 -226.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 472000 -12380.7 -247.644 612.968 -247.644 -11095.5 -145.703 611.147 -155.569 -13266.2 GPRESSURE: 472000 126.22 -120.475 411.835 75.8054 927.387 -129.43 370.536 -35.6807 -1118.07 PRESSAVG: 472000 592.104 -121.309 180.717 -121.309 761.762 -136.14 184.238 -148.32 -1317.54 GPRESSAVG: 472000 593.994 -108.527 168.386 -112.44 744.739 -136.492 178.718 -156.825 -1314.31 TIMING: 472000 CPU: 10767.4, 0.0228966/step Wall: 10767.4, 0.0228966/step, 35.1589 hours remaining, 176.097656 MB of memory 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 6411.4490 12252.6692 5001.4111 253.0623 -113513.4521 1280.7287 1.2599 0.0000 35260.1490 -53052.7230 308.9275 -88312.8720 -52858.1854 309.5739 -12247.4711 -21.4892 456489.4186 12.1080 8.1396 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 -7.79687 -13.7854 1.69952 0 0 -362.165 PRESSURE: 472100 -11824.3 120.8 25.1017 120.8 -11261.1 -35.3088 27.1232 -48.6768 -13059.3 GPRESSURE: 472100 688.027 5.16949 69.7007 -17.1006 1059.19 -75.672 -30.8083 69.4575 -1059.27 PRESSAVG: 472100 444.492 -74.5873 55.5111 -74.5873 818.237 -58.2011 53.389 -70.0887 -1238.52 GPRESSAVG: 472100 446.829 -73.4511 58.6508 -82.5315 816.71 -62.4617 56.571 -69.5755 -1251.09 ENERGY: 472100 6378.0719 12092.8580 5049.4884 270.7761 -113427.7884 1347.5760 0.8445 0.0000 35352.4857 -52935.6879 309.7365 -88288.1736 -52746.8165 309.5400 -12048.2298 229.3161 456009.8105 8.0696 4.1500 SMD 472200 -7.38027 -13.2893 1.63654 0 0 -340.635 PRESSURE: 472200 -11750.9 -192.802 76.2831 -192.802 -10747.2 -46.9557 76.909 -53.5058 -12884.1 GPRESSURE: 472200 380.355 -114.524 231.906 -352.076 903.586 55.7098 353.851 165.703 -1106.97 PRESSAVG: 472200 631.954 26.7458 113.287 26.7458 715.521 -76.73 114.37 -88.8664 -1282.66 GPRESSAVG: 472200 627.509 19.7791 109.217 29.092 710.783 -77.0422 119.846 -83.8032 -1274.01 ENERGY: 472200 6408.2384 12181.4246 5087.3059 252.3126 -113186.6783 1267.7398 0.8643 0.0000 35169.1906 -52819.6021 308.1306 -87988.7927 -52631.1886 309.7041 -11794.0587 58.9900 456750.3143 21.6050 21.4277 LDB: ============= START OF LOAD BALANCING ============== 10780.7 LDB: ============== END OF LOAD BALANCING =============== 10780.7 SMD 472300 -7.23665 -13.2691 1.5881 0 0 -324.155 PRESSURE: 472300 -11262.1 -72.3741 167.511 -72.3741 -11144.7 -328.722 173.173 -343.754 -13548.6 GPRESSURE: 472300 433.91 -226.254 225.962 -129.893 613.214 -357.933 241.748 -191.577 -1476.32 PRESSAVG: 472300 502.994 -41.6788 113.262 -41.6788 778.352 -132.258 115.351 -140.965 -1330.83 GPRESSAVG: 472300 496.65 -46.9862 129.231 -40.084 795.649 -131.951 113.432 -138.084 -1332.94 ENERGY: 472300 6409.9782 12176.6907 5020.0617 266.7287 -113158.7170 1132.7743 0.7903 0.0000 35191.9955 -52959.6976 308.3304 -88151.6931 -52770.8191 308.2972 -11985.1498 -143.0641 456868.2097 -16.4952 -13.5467 LDB: ============= START OF LOAD BALANCING ============== 10783 LDB: TIME 10783 LOAD: AVG 1.55584 MAX 1.61151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27635 LDB: TIME 10783 LOAD: AVG 1.55584 MAX 1.61151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27635 LDB: ============== END OF LOAD BALANCING =============== 10783 SMD 472400 -8.08897 -13.5563 1.36615 0 0 -247.398 PRESSURE: 472400 -11569.1 80.8254 118.108 80.8254 -11408.6 148.715 105.603 145.599 -13650.2 GPRESSURE: 472400 489.563 -38.0353 268.941 -63.9715 508.548 94.268 322.319 251.653 -1501.5 PRESSAVG: 472400 573.534 -45.9482 51.1477 -45.9482 804.777 -101.33 46.906 -108.45 -1386.25 GPRESSAVG: 472400 577.984 -32.2807 44.1582 -41.9242 802.556 -95.8433 55.3462 -109.747 -1377.92 ENERGY: 472400 6440.0087 12159.1982 5049.4226 251.9918 -113186.9820 1072.3752 0.9178 0.0000 35172.6750 -53040.3928 308.1611 -88213.0678 -52851.4392 308.3659 -12209.3031 -167.7975 456537.0680 -2.6461 0.8719 SMD 472500 -7.5163 -13.4884 1.73892 0 0 -377.242 PRESSURE: 472500 -11775.8 204.913 283.46 204.913 -11370 -104.41 273.661 -110.153 -13602.5 GPRESSURE: 472500 198.201 103.421 215.504 65.5973 811.748 134.814 48.3424 -23.9423 -1521.51 PRESSAVG: 472500 596.134 34.7279 160.276 34.7279 739.893 76.322 148.803 72.4226 -1371.52 GPRESSAVG: 472500 601.897 41.6476 160.102 30.5572 739.479 83.5771 130.578 68.7328 -1382 ENERGY: 472500 6545.9188 12238.1354 4991.9800 248.4324 -113397.6136 1330.1011 1.6908 0.0000 35034.6666 -53006.6886 306.9520 -88041.3551 -52829.3483 308.4039 -12249.4127 -170.5206 456621.0085 -11.8324 -13.5419 SMD 472600 -7.34823 -12.9995 1.54089 0 0 -308.796 PRESSURE: 472600 -11509.7 -344.748 -83.6529 -344.748 -11488.3 -178.111 -91.4149 -183.92 -13471.6 GPRESSURE: 472600 854.454 -218.715 63.2211 -315.295 954.529 40.9352 47.9005 -117.392 -938.676 PRESSAVG: 472600 537.943 -19.9665 106.617 -19.9665 707.162 7.48097 95.6993 1.6491 -1297.17 GPRESSAVG: 472600 538.585 -29.3777 104.793 -21.8926 707.378 -5.04927 111.455 10.4848 -1288.03 ENERGY: 472600 6443.9960 12248.5841 5070.3612 252.5640 -113498.7846 1316.1328 2.1524 0.0000 35139.2038 -53025.7902 307.8678 -88164.9940 -52838.4863 308.4811 -12156.5387 290.1024 455240.9657 -17.3555 -14.0210 SMD 472700 -7.77912 -13.5711 1.15114 0 0 -173.745 PRESSURE: 472700 -11624.5 -77.8566 528.44 -77.8566 -11418.5 -157.265 520.654 -157.949 -13312.6 GPRESSURE: 472700 700.378 -106.342 400.188 -23.3346 1019.53 -42.6497 322.556 -156.001 -968.806 PRESSAVG: 472700 480.733 -138.966 118.694 -138.966 731.907 -31.4379 114.613 -38.9409 -1202.73 GPRESSAVG: 472700 480.495 -131.761 127.035 -129.44 725.996 -21.3078 113.234 -52.838 -1203.99 ENERGY: 472700 6466.6289 12330.9565 5035.9246 248.1164 -113329.0786 1201.0710 1.7543 0.0000 35159.5598 -52885.0672 308.0462 -88044.6270 -52706.0300 308.6549 -12118.5167 250.3661 455783.9038 3.3026 0.8348 SMD 472800 -7.72576 -13.283 1.22069 0 0 -198.256 PRESSURE: 472800 -11898.8 -124.704 443.554 -124.704 -11973.7 -121.4 436.852 -123.792 -13489.4 GPRESSURE: 472800 462.907 -187.262 271.808 -133.638 251.138 -24.5929 268.291 50.7906 -1286.72 PRESSAVG: 472800 667.217 -112.208 75.7274 -112.208 637.838 45.5393 71.3303 41.2525 -1219.16 GPRESSAVG: 472800 658.77 -121.88 68.9753 -109.496 635.672 47.4381 60.2008 40.6264 -1224.9 ENERGY: 472800 6393.8352 12349.0382 5093.5042 240.6095 -113094.2545 1012.3766 3.2408 0.0000 35196.0974 -52805.5527 308.3663 -88001.6501 -52615.6607 308.8806 -12453.9383 -190.8914 455588.9123 28.6318 23.1819 SMD 472900 -7.79465 -13.5935 1.58439 0 0 -324.951 PRESSURE: 472900 -11606.4 -123.542 150.74 -123.542 -11163.6 82.876 137.674 76.0137 -12987.8 GPRESSURE: 472900 538.231 2.20256 136.708 -118.45 731.875 43.8058 42.1613 44.4002 -877.894 PRESSAVG: 472900 551.316 -67.0737 114.303 -67.0737 656.879 9.58518 107.944 0.140484 -1148.64 GPRESSAVG: 472900 554.888 -65.5634 106.581 -67.7427 654.804 -3.45841 115.463 9.4672 -1148.82 ENERGY: 472900 6489.7525 12217.0517 5001.1521 249.3907 -113160.0911 1253.5464 2.3059 0.0000 35119.3952 -52827.4967 307.6943 -87946.8919 -52641.5314 309.0630 -11919.2585 130.7375 455684.5885 19.8522 20.2891 SMD 473000 -8.03784 -13.564 1.2291 0 0 -201.87 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 473000 -11340.6 -82.3314 -135.864 -82.3314 -11217.2 190.586 -144.369 178.99 -12936.5 GPRESSURE: 473000 606.741 -126.705 85.8292 -52.0164 540.925 321.671 -47.9206 205.095 -1032.15 PRESSAVG: 473000 526.231 -77.4438 60.083 -77.4438 532.218 84.6715 49.0202 73.8957 -1076.14 GPRESSAVG: 473000 526.818 -79.5609 67.1571 -86.2219 539.964 97.5887 64.5837 66.1399 -1076.47 TIMING: 473000 CPU: 10790.3, 0.0228776/step Wall: 10790.3, 0.0228776/step, 35.1234 hours remaining, 176.097656 MB of memory 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 6449.1622 12168.7236 5004.2123 245.5594 -113227.4576 1071.7218 3.6675 0.0000 35425.9975 -52858.4133 310.3806 -88284.4108 -52665.9224 309.2391 -11831.4345 38.5055 455735.9070 -5.8964 -3.2278 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 -7.50134 -13.3838 1.44878 0 0 -278.535 PRESSURE: 473100 -11538.4 260.126 -140.687 260.126 -11580.5 142.812 -137.357 126.151 -13157.6 GPRESSURE: 473100 401.838 235.272 -51.8883 188.983 294.311 51.795 -238.369 7.6316 -1369.7 PRESSAVG: 473100 542.654 88.7148 19.3077 88.7148 553.982 138.469 17.9484 122.792 -1196.4 GPRESSAVG: 473100 540.618 90.8504 25.5613 90.3269 553.299 132.765 7.10756 111.653 -1187.17 ENERGY: 473100 6457.8474 12112.0776 5046.8076 238.2675 -112972.7949 946.5542 3.1346 0.0000 35407.8446 -52760.2615 310.2215 -88168.1060 -52570.8825 309.5805 -12092.1701 -224.5180 456705.5489 -33.2530 -31.0846 SMD 473200 -7.54999 -13.3966 1.55128 0 0 -314.49 PRESSURE: 473200 -11671.1 137.042 -75.8791 137.042 -11806.4 225.688 -76.6655 207.091 -13480.3 GPRESSURE: 473200 147.25 246.811 -81.6629 110.592 410.75 80.0913 -103.486 -55.0788 -1418.57 PRESSAVG: 473200 592.973 104.965 34.8019 104.965 615.224 33.6228 34.7873 17.0884 -1208.38 GPRESSAVG: 473200 593.661 107.286 23.3202 105.21 620.552 30.3616 26.4853 23.1441 -1203.55 ENERGY: 473200 6460.3324 12097.9927 5035.3602 233.8302 -112946.4984 998.5343 2.8867 0.0000 35377.4384 -52740.1234 309.9551 -88117.5618 -52554.7962 310.3921 -12319.2857 -286.8558 454975.9953 -0.0596 3.5540 SMD 473300 -7.85356 -13.0643 1.66101 0 0 -352.956 PRESSURE: 473300 -10926.4 -251.478 496.974 -251.478 -11369.4 397.353 495.08 384.169 -13294.2 GPRESSURE: 473300 830.726 -94.4509 425.558 63.8503 952.707 167.753 311.328 45.0262 -1008.55 PRESSAVG: 473300 613.919 -5.32063 98.2708 -5.32063 555.822 -36.168 95.9588 -52.5651 -1165.84 GPRESSAVG: 473300 615.332 -6.56043 100.651 -1.66077 556.989 -35.9558 97.7624 -51.8772 -1175.22 ENERGY: 473300 6379.4742 12296.3484 5008.0867 255.1983 -113129.2370 1172.0717 2.4429 0.0000 35233.0864 -52782.5283 308.6904 -88015.6147 -52598.6580 309.9670 -11863.3486 258.2944 454328.3216 1.3011 -0.9647 SMD 473400 -7.61871 -13.3217 1.66029 0 0 -353.055 PRESSURE: 473400 -11494.1 10.4174 167.075 10.4174 -11929.3 176.812 167.797 170.39 -13091.7 GPRESSURE: 473400 798.034 43.8739 267.179 266.864 734.857 52.4676 137.352 -20.3373 -605.957 PRESSAVG: 473400 709.477 -85.0116 145.498 -85.0116 520.341 -7.93925 147.989 -13.8812 -1247.36 GPRESSAVG: 473400 710.402 -67.6335 152.449 -87.344 520.477 -13.9964 149.04 -6.77574 -1242.93 ENERGY: 473400 6424.8586 12189.1208 5012.0870 221.5916 -113278.0083 1366.3451 5.3201 0.0000 35195.8950 -52862.7901 308.3645 -88058.6851 -52678.4323 309.7006 -12171.6927 308.9779 454633.1683 -5.8459 -4.0177 SMD 473500 -7.56612 -13.1842 1.62475 0 0 -341.056 PRESSURE: 473500 -12495.7 -133.021 -46.9947 -133.021 -12139.7 -108.656 -40.2256 -113.273 -13661.8 GPRESSURE: 473500 -250.853 -98.8534 91.5837 -44.9291 201.206 -190.926 -80.5965 -116.165 -1355.79 PRESSAVG: 473500 533.238 -70.6043 55.6915 -70.6043 483.25 25.7766 64.5099 17.9454 -997.651 GPRESSAVG: 473500 531.72 -94.4388 59.8472 -60.8106 482.71 27.3496 72.1782 19.9661 -1001.12 ENERGY: 473500 6455.1256 12246.4326 5065.5539 242.7230 -112874.6745 824.9034 3.4640 0.0000 35245.8973 -52790.5748 308.8026 -88036.4720 -52605.0825 309.6234 -12765.7282 -468.4789 456449.8057 6.2792 4.4358 SMD 473600 -7.70336 -13.4137 1.29712 0 0 -227.585 PRESSURE: 473600 -11586.6 58.2422 374.503 58.2422 -12066.6 -134.741 389.965 -139.699 -13515.3 GPRESSURE: 473600 592.594 124.514 438.01 118.571 294.622 -106.254 193.996 -263.624 -1393.98 PRESSAVG: 473600 619.826 -152.099 146.814 -152.099 615.45 -91.5063 153.612 -96.6328 -1225.96 GPRESSAVG: 473600 618.548 -145.448 146.1 -157.459 613.616 -82.6307 146.098 -92.3297 -1235.87 ENERGY: 473600 6445.9678 12085.5689 5017.7863 243.0868 -113129.5877 1034.9302 4.1780 0.0000 35439.5351 -52858.5345 310.4992 -88298.0696 -52673.0413 308.9913 -12389.5002 -168.9214 455723.7956 3.1055 -1.2366 SMD 473700 -7.67214 -13.2503 1.37952 0 0 -256.557 PRESSURE: 473700 -11434.1 -94.4271 343.06 -94.4271 -11316.5 -291.038 352.022 -294.699 -12824.8 GPRESSURE: 473700 632.51 73.2302 338.087 -22.7511 734.656 -221.26 189.73 -219.861 -968.462 PRESSAVG: 473700 565.961 -36.6782 94.9166 -36.6782 699.213 -91.7161 112.244 -97.2774 -1293.19 GPRESSAVG: 473700 570.523 -42.9821 89.4877 -31.3839 690.227 -83.1207 110.066 -104.105 -1289.15 ENERGY: 473700 6340.4879 12328.7125 5031.7510 264.4821 -113191.5416 1100.8661 3.8503 0.0000 35269.0508 -52852.3408 309.0055 -88121.3917 -52665.7133 309.6046 -11858.4441 132.9012 455543.7362 -9.3392 -9.4659 SMD 473800 -7.50682 -13.1977 1.12644 0 0 -168.985 PRESSURE: 473800 -11131.2 -349.869 -74.7791 -349.869 -11117 -2.95579 -70.9167 -5.28365 -13301 GPRESSURE: 473800 761.233 -315.466 -71.5921 -250.829 888.189 -22.7715 -149.821 100.424 -1425.89 PRESSAVG: 473800 576.261 -76.856 105.368 -76.856 716.525 -106.563 118.096 -112.404 -1379.94 GPRESSAVG: 473800 581.827 -72.8959 107.155 -85.8845 722.827 -126.385 112.059 -103.453 -1370.07 ENERGY: 473800 6404.6015 12233.7149 4984.2387 220.6830 -113186.9532 1092.1798 1.8571 0.0000 35424.7631 -52824.9150 310.3697 -88249.6781 -52642.3408 309.5029 -11849.7193 74.5096 456112.9508 -29.0506 -21.8056 SMD 473900 -7.64364 -13.3227 1.54786 0 0 -315.733 PRESSURE: 473900 -12166.8 -393.811 85.124 -393.811 -11696.1 -259.284 86.9544 -259.357 -12667.8 GPRESSURE: 473900 438.898 -163.852 145.395 -195.875 492.898 -37.7631 33.5808 13.5272 -760.969 PRESSAVG: 473900 539.113 -109.209 74.8172 -109.209 758.847 -20.6123 85.7328 -28.8659 -1273.93 GPRESSAVG: 473900 533.509 -103.957 75.5163 -103.016 758.267 -18.2376 90.8261 -26.668 -1273.77 ENERGY: 473900 6491.4449 12276.4071 5056.0505 232.2476 -113268.3557 1279.1537 2.4315 0.0000 35016.4632 -52914.1572 306.7925 -87930.6204 -52730.3008 309.2124 -12176.8977 56.9424 455272.7634 8.0113 6.0008 SMD 474000 -7.59638 -13.475 1.77563 0 0 -395.206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 474000 -12247.6 -20.3722 64.7506 -20.3722 -11477.3 130.962 79.0982 117.706 -13311.2 GPRESSURE: 474000 263.483 5.56695 58.0936 5.86127 626.186 222.28 -36.9856 154.14 -1176.51 PRESSAVG: 474000 540.529 -47.5487 92.516 -47.5487 727.508 50.1455 98.4841 43.4441 -1240.32 GPRESSAVG: 474000 538.698 -48.6164 97.1928 -49.806 727.001 56.2914 94.0013 32.3067 -1240.83 TIMING: 474000 CPU: 10813.2, 0.0229236/step Wall: 10813.2, 0.0229236/step, 35.1878 hours remaining, 176.097656 MB of memory 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 6476.9922 12033.5054 5000.8949 255.3644 -112747.1638 794.4989 2.1932 0.0000 35222.6301 -52961.0846 308.5988 -88183.7147 -52777.6104 308.4457 -12345.3504 -95.6127 455842.1645 9.2400 8.2909 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 -7.41859 -13.2974 1.75093 0 0 -386.975 PRESSURE: 474100 -11831.7 196.542 51.7665 196.542 -11151.3 -117.385 62.5129 -130.248 -13570.7 GPRESSURE: 474100 232.376 169.642 61.6777 168.002 644.464 -95.328 148.714 -47.5875 -1465.44 PRESSAVG: 474100 400.726 -1.31801 75.3594 -1.31801 750.241 -28.8484 82.3625 -40.988 -1163.61 GPRESSAVG: 474100 399.483 5.4388 73.1466 -7.45255 747.803 -21.7034 85.1025 -47.1349 -1159.02 ENERGY: 474100 6410.4203 12137.6829 5009.5966 242.3577 -112931.5373 955.5712 2.4836 0.0000 35219.5448 -52953.8804 308.5717 -88173.4252 -52769.9297 309.2459 -12184.5530 -196.2010 456584.3528 -4.2130 -3.9107 SMD 474200 -7.70039 -13.1342 1.6443 0 0 -350.278 PRESSURE: 474200 -12264.1 91.028 -287.449 91.028 -11387.2 135.847 -281.713 127.216 -13799.1 GPRESSURE: 474200 -64.0315 -62.3403 -260.707 130.384 804.67 156.377 -314.439 233.434 -1546.15 PRESSAVG: 474200 474.288 20.779 74.6292 20.779 750.193 -28.192 78.6613 -39.4005 -1244.93 GPRESSAVG: 474200 466.764 18.2307 65.2054 20.4979 759.669 -31.5555 84.5825 -35.8243 -1253.92 ENERGY: 474200 6328.5560 12222.0924 5000.7697 230.9126 -113002.6885 1037.4169 2.2186 0.0000 35176.1341 -53004.5882 308.1914 -88180.7223 -52815.9748 309.2349 -12483.4635 -268.5034 456101.5690 -6.8160 -9.1618 SMD 474300 -7.3644 -13.1445 1.75273 0 0 -388.293 PRESSURE: 474300 -11529.7 19.09 -15.9565 19.09 -11600 -85.4868 -5.68944 -106.284 -13190.6 GPRESSURE: 474300 369.073 -283.641 168.046 -137.097 604.065 -79.5843 -76.2532 -374.154 -949.273 PRESSAVG: 474300 529.875 49.8619 219.666 49.8619 838.899 35.3884 231.871 19.0246 -1331.54 GPRESSAVG: 474300 541.204 52.5951 216.16 60.4413 832.831 31.097 232.927 15.2166 -1331.87 ENERGY: 474300 6441.0110 12160.1375 5023.1298 238.4564 -113208.9130 1009.6434 3.0002 0.0000 35330.3849 -53003.1498 309.5429 -88333.5347 -52818.3918 309.3203 -12106.7698 7.9548 455848.0679 12.4126 14.0565 SMD 474400 -7.40189 -13.0562 1.6615 0 0 -356.949 PRESSURE: 474400 -11685.5 224.892 47.271 224.892 -11790.4 199.257 56.1188 175.187 -13708.3 GPRESSURE: 474400 108.846 -56.2949 -80.3038 59.681 372.538 129.879 -104.304 -63.2099 -1728.29 PRESSAVG: 474400 466.182 33.1324 203.57 33.1324 808.821 -45.901 210.016 -68.9946 -1408.82 GPRESSAVG: 474400 464.74 26.629 205.919 23.0885 801.394 -46.9153 206.512 -74.2396 -1409.34 ENERGY: 474400 6403.5431 12162.3388 4992.9101 248.4274 -112990.3255 868.7231 3.0711 0.0000 35269.4999 -53041.8119 309.0094 -88311.3119 -52851.0027 308.6050 -12394.7302 -415.6356 456948.0110 -44.6048 -47.7337 SMD 474500 -7.77383 -13.0592 1.82207 0 0 -413.076 PRESSURE: 474500 -11927.7 -194.735 70.2098 -194.735 -11906.8 -308.872 74.9525 -328.003 -13998.6 GPRESSURE: 474500 210.401 -160.618 119.179 -21.0999 318.999 -234.17 103.255 -406.057 -1548.64 PRESSAVG: 474500 479.549 -129.105 124.176 -129.105 866.83 8.79138 135.335 -15.3893 -1273.3 GPRESSAVG: 474500 474.027 -119.671 122.891 -124.139 882.098 9.71387 141.343 -9.13515 -1269.2 ENERGY: 474500 6566.0949 12172.7526 5062.0165 256.4949 -113308.5558 1107.4179 1.8699 0.0000 35116.8720 -53025.0370 307.6722 -88141.9090 -52838.2887 308.7280 -12611.0356 -339.7459 455264.6025 24.3587 28.9741 SMD 474600 -7.48503 -13.2294 1.43432 0 0 -278.722 PRESSURE: 474600 -11623.1 9.64282 -258.495 9.64282 -11585.7 -20.1701 -258.796 -40.1804 -13286.5 GPRESSURE: 474600 206.783 -155.864 -139.397 -135.735 241.561 -270.005 -24.9714 -247.023 -1100.68 PRESSAVG: 474600 482.452 -47.0408 51.19 -47.0408 784.752 -24.6975 52.866 -46.3619 -1282.28 GPRESSAVG: 474600 481.491 -53.7118 58.7043 -41.4861 781.819 -22.6572 43.5812 -39.1511 -1278.67 ENERGY: 474600 6412.8920 12204.7788 5029.5175 263.0322 -113183.9358 1006.4318 1.8783 0.0000 35259.5102 -53005.8950 308.9219 -88265.4052 -52817.9585 309.1992 -12165.1176 -217.4465 455526.9435 -5.0259 -5.1214 SMD 474700 -7.55208 -13.3238 1.63173 0 0 -347.649 PRESSURE: 474700 -11873.2 -127.637 -143.357 -127.637 -11543.8 -102.168 -146.641 -123.296 -13020.8 GPRESSURE: 474700 228.094 -41.2711 174.04 -212.915 657.126 -203.477 46.5561 -145.874 -993.009 PRESSAVG: 474700 440.005 39.2922 82.5133 39.2922 821.66 49.8754 83.3488 27.4186 -1173.15 GPRESSAVG: 474700 444.823 43.6314 86.4557 28.9241 818.662 38.246 90.5104 29.0373 -1183.28 ENERGY: 474700 6443.5534 12201.9031 4999.2923 226.8972 -113388.7160 1175.9006 1.4786 0.0000 35417.2556 -52922.4352 310.3040 -88339.6908 -52733.4953 309.5328 -12145.9342 -35.9294 455269.4676 29.5035 26.7336 SMD 474800 -7.49659 -13.3457 1.49823 0 0 -301.618 PRESSURE: 474800 -11883.1 -247.478 358.222 -247.478 -11572 166.664 362.595 143.621 -13296.9 GPRESSURE: 474800 473.689 -58.195 103.817 -10.7867 854.179 30.7859 69.5427 -55.0562 -1279.07 PRESSAVG: 474800 371.125 -120.017 66.9464 -120.017 817.523 68.9869 69.1049 49.3246 -1244.31 GPRESSAVG: 474800 374.943 -122.185 58.5492 -112.514 823.622 77.8382 63.3696 48.5138 -1240.15 ENERGY: 474800 6452.1381 12195.2946 5049.6293 250.6298 -113260.2237 1144.7106 1.1126 0.0000 35242.5976 -52924.1112 308.7737 -88166.7088 -52740.2931 309.5747 -12250.6936 16.2656 454239.3598 -18.5528 -13.8633 SMD 474900 -7.47075 -13.4072 1.40757 0 0 -270.47 PRESSURE: 474900 -11562.5 -104.035 -141.387 -104.035 -11155.7 214.799 -137.318 182.339 -13217.8 GPRESSURE: 474900 737.478 -119.743 -21.4917 51.0332 1006.52 51.1907 -95.8109 85.58 -1168.57 PRESSAVG: 474900 421.812 -61.1118 62.5365 -61.1118 920.802 -17.2357 63.4519 -40.795 -1308.22 GPRESSAVG: 474900 427.346 -64.6818 63.5411 -57.1483 915.635 -19.9026 61.9725 -51.1341 -1299.7 ENERGY: 474900 6308.5365 12254.7090 5009.4975 251.1475 -112986.4051 1092.8868 1.9891 0.0000 35205.4276 -52862.2111 308.4481 -88067.6387 -52673.9564 309.7993 -11978.6578 191.8114 455022.3428 11.4655 14.4273 SMD 475000 -7.60478 -13.481 1.29872 0 0 -233.004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 475000 -12055.5 34.436 57.873 34.436 -11351.4 241.607 69.8805 212.211 -12773.5 GPRESSURE: 475000 393.967 -66.0611 330.135 -76.8823 1055.81 124.733 151.62 90.8653 -704.26 PRESSAVG: 475000 415.492 -74.4257 43.4313 -74.4257 846.72 98.4039 49.3441 65.448 -1243.23 GPRESSAVG: 475000 402.733 -69.5408 47.18 -89.6453 843.296 96.7373 54.7725 75.4262 -1248.68 TIMING: 475000 CPU: 10836.1, 0.0228904/step Wall: 10836.1, 0.0228904/step, 35.1304 hours remaining, 176.097656 MB of memory 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 6440.7892 12191.5416 4978.4982 249.0331 -113244.8647 1230.8568 2.0042 0.0000 35271.1699 -52880.9718 309.0241 -88152.1417 -52700.0297 309.9486 -12060.1367 248.5053 454355.3919 6.3272 -0.8840 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 -7.50714 -13.4145 1.07941 0 0 -157.164 PRESSURE: 475100 -11755.9 346.018 -253.113 346.018 -11281.2 205.736 -235.405 174.173 -13095.9 GPRESSURE: 475100 589.531 312.201 -147.456 251.042 966.731 -53.9085 -390.723 -39.3455 -1122.17 PRESSAVG: 475100 302.054 -30.2113 -103.31 -30.2113 850.095 38.8864 -88.7908 11.7712 -1150.89 GPRESSAVG: 475100 308.208 -45.6611 -105.117 -15.099 850.575 46.8956 -99.2735 17.871 -1152.38 ENERGY: 475100 6436.0531 12242.5233 5017.9423 270.6364 -113188.0875 1277.0418 2.1507 0.0000 35044.8044 -52896.9355 307.0408 -87941.7399 -52706.7447 309.2160 -12044.3578 144.6961 455516.8403 0.4199 2.1355 SMD 475200 -7.54172 -13.3634 1.11483 0 0 -169.819 PRESSURE: 475200 -11655.1 171.991 -22.8745 171.991 -11578.9 -132.647 -12.9515 -155.21 -13308.7 GPRESSURE: 475200 443.634 103.269 101.275 62.9426 762.748 -56.3716 5.18939 -123.419 -1356.83 PRESSAVG: 475200 425.544 -33.6888 15.0209 -33.6888 787.923 4.71428 27.152 -18.4427 -1160.22 GPRESSAVG: 475200 419.261 -10.9561 22.6604 -50.9248 784.297 6.59696 29.2199 -36.2823 -1163.08 ENERGY: 475200 6385.0774 12214.8863 5042.1640 262.1885 -113119.7523 1256.1881 1.7486 0.0000 35085.2744 -52872.2250 307.3954 -87957.4994 -52683.0425 309.2660 -12180.9012 -50.1506 455166.6731 17.7502 13.4913 SMD 475300 -7.66077 -13.3323 1.4294 0 0 -279.443 PRESSURE: 475300 -12195 -102.304 55.6151 -102.304 -11419.3 -191.863 73.9191 -216.172 -13531.3 GPRESSURE: 475300 146.354 31.5545 72.8919 35.4578 702.735 0.346536 185.407 58.6712 -1366.18 PRESSAVG: 475300 356.117 -49.5656 77.8152 -49.5656 812.997 -63.9558 92.9021 -89.9725 -1202.8 GPRESSAVG: 475300 357.049 -65.1218 85.1374 -31.8262 809.438 -74.5927 108.445 -68.8824 -1201.96 ENERGY: 475300 6376.1858 12230.0360 5044.4101 249.0806 -113155.7811 950.6381 3.4289 0.0000 35409.3015 -52892.7001 310.2343 -88302.0015 -52706.1583 309.4720 -12381.8654 -172.3631 454949.8708 -11.2278 -11.8249 SMD 475400 -7.29517 -13.0794 1.81607 0 0 -414.12 PRESSURE: 475400 -11383.9 184.542 221.946 184.542 -10875.2 -41.3116 239.287 -66.1258 -13131.4 GPRESSURE: 475400 898.802 175.078 217.253 47.0276 1206.95 -121.713 97.7616 -203.418 -976.1 PRESSAVG: 475400 377.718 56.6486 83.2974 56.6486 792.545 -3.62676 103.238 -33.133 -1176.28 GPRESSAVG: 475400 384.721 67.0512 65.4721 49.4011 801.807 6.51661 101.935 -35.6178 -1175.4 ENERGY: 475400 6355.0065 12271.5047 5069.1574 244.7572 -113104.0087 1124.1226 4.2174 0.0000 35162.0427 -52873.2002 308.0679 -88035.2429 -52686.3218 309.6403 -11796.8468 376.5510 454292.3866 -2.0069 3.7074 SMD 475500 -7.75325 -13.1577 1.72878 0 0 -384.141 PRESSURE: 475500 -11950.1 -54.761 -190.77 -54.761 -11461.6 48.9044 -175.112 23.2935 -13740.7 GPRESSURE: 475500 146.969 -19.3953 -97.4921 -214.919 480.172 81.8241 63.197 -136.313 -1787.6 PRESSAVG: 475500 594.647 6.63643 58.5481 6.63643 740.376 -35.7422 74.4881 -59.8205 -1308.67 GPRESSAVG: 475500 589.103 12.3941 58.687 2.45003 746.875 -46.7904 73.5077 -74.1701 -1319.51 ENERGY: 475500 6490.8471 12245.3723 5074.0477 268.8095 -113139.3020 891.8116 3.3200 0.0000 35422.2698 -52742.8240 310.3479 -88165.0938 -52556.8776 309.6090 -12384.1372 -386.8209 454663.7011 8.7856 5.4890 SMD 475600 -7.34501 -13.3765 2.01226 0 0 -482.971 PRESSURE: 475600 -11880 -238.053 -284.446 -238.053 -11387.6 136.497 -266.372 109.064 -13389.1 GPRESSURE: 475600 350.592 -202.558 -252.674 -302.859 921.5 175.545 100.941 -33.9876 -1349.49 PRESSAVG: 475600 550.851 -8.81561 77.3849 -8.81561 818.929 -128.913 91.0884 -151.192 -1213.7 GPRESSAVG: 475600 542.875 -23.5255 80.4922 4.08481 817.212 -112.25 80.4729 -153.492 -1201.6 ENERGY: 475600 6430.2920 12329.9515 4999.8479 245.4857 -113271.1610 1075.9472 2.1104 0.0000 35305.6705 -52881.8557 309.3263 -88187.5262 -52693.4390 310.2215 -12218.9007 -25.8003 453913.0720 52.0283 52.8283 SMD 475700 -7.80616 -13.1883 1.7788 0 0 -402.214 PRESSURE: 475700 -11813.3 -134.913 110.841 -134.913 -10937.7 152.421 113.628 135.593 -13225.7 GPRESSURE: 475700 439.872 -46.136 104.802 84.7001 995.172 -3.32098 -114.307 61.315 -1232.1 PRESSAVG: 475700 510.321 -75.6963 142.579 -75.6963 674.128 -102.726 149.553 -123.575 -1240.49 GPRESSAVG: 475700 517.608 -69.0611 148.178 -73.1479 666.363 -112.383 148.329 -115.155 -1245.74 ENERGY: 475700 6405.5816 12305.5948 5109.2708 249.9318 -113203.0315 1008.2786 1.4841 0.0000 35292.6500 -52830.2398 309.2122 -88122.8898 -52645.7828 309.5967 -11992.2342 67.6467 454409.4169 -18.6815 -20.5901 SMD 475800 -7.89375 -13.0159 1.90692 0 0 -447.069 PRESSURE: 475800 -11888.9 -208.19 626.35 -208.19 -10938.1 -86.9398 631.909 -106.412 -13182.5 GPRESSURE: 475800 211.119 174.147 436.629 76.0713 877.108 19.4702 176.294 -25.6716 -1174.67 PRESSAVG: 475800 422.448 -0.246678 129.878 -0.246678 722.161 -195.74 135.781 -211.491 -1238.67 GPRESSAVG: 475800 420.603 12.4773 118.434 -13.606 722.122 -207.305 132.358 -199.029 -1243.11 ENERGY: 475800 6417.8861 12179.4441 4967.4065 251.9008 -113102.4696 1138.2867 1.8328 0.0000 35298.9739 -52846.7386 309.2677 -88145.7125 -52655.6260 309.3132 -12003.1630 -28.8129 454198.5376 -31.3544 -33.4599 SMD 475900 -8.11832 -12.5669 1.791 0 0 -407.146 PRESSURE: 475900 -11750.9 -229.122 228.561 -229.122 -11342.8 -325.51 224.652 -338.79 -13740.1 GPRESSURE: 475900 280.012 -21.9164 31.7781 2.72936 850.958 -205.422 238.204 -33.9687 -1376.11 PRESSAVG: 475900 478.211 18.3104 64.6544 18.3104 831.483 -134.168 65.7455 -153.3 -1303.18 GPRESSAVG: 475900 486.943 8.59688 69.1032 21.2288 832.688 -123.254 76.0989 -158.564 -1298.21 ENERGY: 475900 6483.4724 12351.5903 5016.6167 247.2478 -113205.6662 1163.5415 1.4120 0.0000 35129.2284 -52812.5571 307.7805 -87941.7855 -52629.1361 309.3388 -12277.9619 -81.7127 455753.9643 2.1706 7.1399 SMD 476000 -7.92323 -12.7364 1.84266 0 0 -425.442 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 476000 -12267.3 -82.9657 -48.7667 -82.9657 -11759 -452.57 -48.4465 -463.641 -13902.3 GPRESSURE: 476000 -30.628 0.445814 -181.533 152.789 512.694 -255.519 -286.099 -404.398 -1919.75 PRESSAVG: 476000 498.997 -30.5922 32.8198 -30.5922 798.352 -140.34 29.8129 -154.025 -1291.3 GPRESSAVG: 476000 489.19 -43.696 26.5505 -33.0358 799.875 -127.955 41.0704 -167.779 -1282.12 TIMING: 476000 CPU: 10859.1, 0.0229232/step Wall: 10859.1, 0.0229232/step, 35.1744 hours remaining, 176.097656 MB of memory 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 6509.4169 12264.3288 4996.0532 239.9914 -113159.7406 1022.4330 1.4674 0.0000 35238.4143 -52887.6356 308.7371 -88126.0499 -52702.9896 309.5917 -12642.8701 -479.2295 455485.1266 2.0156 2.3137 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 -7.94189 -13.1793 1.70932 0 0 -379.466 PRESSURE: 476100 -11144 -205.831 -87.2235 -205.831 -10940 -202.572 -84.3815 -224.696 -13046.7 GPRESSURE: 476100 1014.8 -71.4424 -45.3654 -187.29 1146.27 -129.859 96.5068 -200.843 -889.87 PRESSAVG: 476100 531.265 -78.1468 -49.7282 -78.1468 772.478 -149.426 -46.2163 -166.296 -1217.02 GPRESSAVG: 476100 539.541 -63.003 -38.6573 -86.1044 770.173 -156.056 -51.416 -152.101 -1222.38 ENERGY: 476100 6393.5454 12327.6797 5088.9116 240.4081 -113423.3943 1279.1622 2.3719 0.0000 35143.3609 -52947.9545 307.9043 -88091.3154 -52762.1402 309.2448 -11710.2145 423.7337 454559.0675 28.9078 29.1098 SMD 476200 -8.01216 -13.1829 1.68679 0 0 -371.986 PRESSURE: 476200 -11672.7 -67.6326 -54.2248 -67.6326 -11407.8 -391.1 -53.9005 -414.251 -13036.1 GPRESSURE: 476200 679.775 -22.1638 -22.584 -151.404 951.972 -153.313 2.50035 -227.597 -789.526 PRESSAVG: 476200 499.742 -20.4974 -85.4152 -20.4974 734.051 -124.879 -82.8748 -149.066 -1165.08 GPRESSAVG: 476200 501.76 -30.6116 -81.4445 -18.9747 741.241 -124.784 -92.9101 -160.762 -1164.56 ENERGY: 476200 6362.0311 12277.1694 5074.9695 232.9797 -113376.9353 1239.4652 2.5480 0.0000 35235.9567 -52951.8159 308.7155 -88187.7725 -52770.6517 308.6602 -12038.8726 280.7404 454464.6488 22.9061 26.1475 LDB: ============= START OF LOAD BALANCING ============== 10872.3 LDB: ============== END OF LOAD BALANCING =============== 10872.3 SMD 476300 -7.92852 -13.0263 1.48833 0 0 -303.389 PRESSURE: 476300 -11369.7 203.528 127.236 203.528 -11536.7 -53.9303 127.146 -80.0296 -13261.4 GPRESSURE: 476300 777.705 80.2146 70.0766 -37.3084 722.433 -30.3616 160.935 -112.174 -1166.04 PRESSAVG: 476300 538.549 -77.5417 61.8542 -77.5417 699.426 -137.97 61.3445 -161.676 -1241.03 GPRESSAVG: 476300 526.168 -76.6005 55.4524 -71.6829 694.837 -139.997 58.577 -158.767 -1245.72 ENERGY: 476300 6360.1368 12213.1449 5048.2157 242.7942 -113061.2589 1060.2449 2.4465 0.0000 35173.6875 -52960.5885 308.1700 -88134.2759 -52773.8437 308.8039 -12055.8893 111.3676 455042.4024 -1.0182 -8.2373 LDB: ============= START OF LOAD BALANCING ============== 10874.6 LDB: TIME 10874.6 LOAD: AVG 1.56879 MAX 1.63076 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28909 LDB: TIME 10874.6 LOAD: AVG 1.56879 MAX 1.63076 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28909 LDB: ============== END OF LOAD BALANCING =============== 10874.6 SMD 476400 -7.95148 -13.2407 1.36634 0 0 -261.36 PRESSURE: 476400 -12242 77.7163 -340.89 77.7163 -11652.4 -273.581 -339.217 -294.792 -13383.2 GPRESSURE: 476400 233.699 14.548 -387.59 -156.978 775.72 -55.4429 -146.314 -243.421 -1199.98 PRESSAVG: 476400 668.921 46.4038 81.9981 46.4038 769.137 -83.3861 82.214 -106.459 -1368.16 GPRESSAVG: 476400 676.124 52.9655 79.1649 47.4733 766.724 -87.7218 90.9897 -100.6 -1372.49 ENERGY: 476400 6598.6511 12135.9499 4990.2655 259.9909 -113368.6170 1255.8373 1.8794 0.0000 35183.8612 -52942.1816 308.2591 -88126.0428 -52755.9545 309.9615 -12425.8580 -63.5201 453801.1843 23.3005 23.4521 SMD 476500 -7.59677 -12.9962 1.66706 0 0 -366.177 PRESSURE: 476500 -11546.3 83.293 67.8737 83.293 -11308.8 -518.325 70.1518 -546.526 -12648.6 GPRESSURE: 476500 720.779 -17.4678 -59.5964 93.7578 1129.14 -340.029 20.9785 -471.715 -457.435 PRESSAVG: 476500 574.977 -2.11519 37.1763 -2.11519 649.317 -214.347 40.8112 -244.222 -1230.87 GPRESSAVG: 476500 576.011 -1.87513 47.8641 -14.8174 650.974 -211.185 35.2359 -247.989 -1221.94 ENERGY: 476500 6419.9801 12252.1204 5125.2282 284.1840 -113284.4148 1171.3170 3.2219 0.0000 35082.4935 -52945.8697 307.3710 -88028.3632 -52760.3706 309.6782 -11834.5749 464.1625 454294.8634 -2.1926 1.6810 SMD 476600 -8.01469 -12.8774 1.7406 0 0 -392.069 PRESSURE: 476600 -11482.3 -83.3672 695.007 -83.3672 -11394.3 -420.864 703.62 -453.448 -13581.5 GPRESSURE: 476600 883.153 -90.6108 490.629 -147.937 1088.69 -136.661 586.96 -336.644 -1117.36 PRESSAVG: 476600 649.923 -109.851 110.045 -109.851 634.204 -133.668 114.66 -165.376 -1245.91 GPRESSAVG: 476600 647.713 -106.937 98.1052 -97.5548 633.742 -143.194 123.972 -168.524 -1246.6 ENERGY: 476600 6366.3494 12315.8518 5003.0916 256.5927 -113276.3115 1175.0602 4.2414 0.0000 35217.5899 -52937.5345 308.5546 -88155.1244 -52750.5204 309.6272 -12152.7337 284.8272 454360.6039 12.7376 11.6189 SMD 476700 -8.24233 -13.0479 1.63996 0 0 -357.456 PRESSURE: 476700 -12050.4 399.55 126.203 399.55 -12300.8 -208.231 126.425 -231.555 -14100.7 GPRESSURE: 476700 295.968 258.25 243.524 323.224 320.147 25.4881 22.2666 -128.215 -1714.12 PRESSAVG: 476700 567.483 -66.7939 54.0333 -66.7939 657.406 -135.585 57.5776 -162.983 -1236.66 GPRESSAVG: 476700 558.527 -75.5574 54.7653 -67.0843 661.887 -129.674 52.2627 -161.098 -1232.23 ENERGY: 476700 6399.4235 12310.1249 5068.4816 238.2794 -113399.1691 1195.6292 4.2043 0.0000 35214.9405 -52968.0857 308.5314 -88183.0262 -52775.3642 309.3554 -12817.3141 -366.0024 455221.4805 -3.9227 -3.9389 SMD 476800 -7.78511 -13.2132 1.72004 0 0 -385.621 PRESSURE: 476800 -11423.2 -29.6058 130.456 -29.6058 -11847.3 -212.78 132.12 -233.625 -13421.5 GPRESSURE: 476800 596.155 -36.6553 -12.0372 63.0505 688.054 -109.357 129.775 -125.158 -1283.18 PRESSAVG: 476800 621.164 -12.4147 102.576 -12.4147 711.83 -201.852 104.108 -222.346 -1364.09 GPRESSAVG: 476800 629.586 2.24683 112.987 -6.96054 704.548 -203.128 96.4158 -222.344 -1364.43 ENERGY: 476800 6330.5706 12232.5800 5028.2812 259.8091 -113436.1999 1231.0411 3.2198 0.0000 35349.0593 -53001.6388 309.7065 -88350.6981 -52815.7301 309.1393 -12230.6851 0.3415 454540.8361 -10.3650 -10.0992 SMD 476900 -7.94587 -13.1728 1.70561 0 0 -380.957 PRESSURE: 476900 -10967.4 -150.376 -129.423 -150.376 -10922.8 -217.997 -132.924 -243.752 -12885.3 GPRESSURE: 476900 1096.23 -9.61276 -163.004 -66.6286 1406.56 -149.599 -52.0219 -230.884 -765.345 PRESSAVG: 476900 646.758 -23.4171 66.8652 -23.4171 773.032 -163.628 65.8573 -187.415 -1329.18 GPRESSAVG: 476900 642.546 -32.4573 58.121 -21.4798 770.107 -170.259 68.6438 -185.082 -1332.52 ENERGY: 476900 6321.6015 12207.8908 5112.8688 239.9128 -113429.1262 1327.6171 4.0558 0.0000 35276.0442 -52939.1352 309.0668 -88215.1794 -52749.8596 309.1358 -11591.8521 579.1471 454413.4068 30.2047 26.7100 SMD 477000 -8.15441 -13.0757 1.78461 0 0 -408.748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 477000 -11983.2 -343.856 -172.654 -343.856 -11381.5 -267.127 -168.856 -290.383 -13401.9 GPRESSURE: 477000 232.773 -124.963 -158.629 -234.996 623.435 -97.0324 -169.28 -210.381 -1301.65 PRESSAVG: 477000 587.534 1.15985 -21.8854 1.15985 713.06 -183.645 -21.9891 -208.285 -1304.5 GPRESSAVG: 477000 586.721 4.31478 -21.946 -7.26213 716.931 -180.198 -12.0709 -212.505 -1299.78 TIMING: 477000 CPU: 10881.9, 0.0228652/step Wall: 10881.9, 0.0228652/step, 35.0791 hours remaining, 176.097656 MB of memory 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 6389.7449 12301.0409 5055.5682 267.8089 -113382.2972 1247.3319 3.4627 0.0000 35123.5203 -52993.8195 307.7304 -88117.3398 -52803.7535 309.0070 -12255.5539 -148.4822 455090.4944 -1.3009 1.2920 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 -7.74928 -13.18 1.99048 0 0 -480.612 PRESSURE: 477100 -11522.2 -301.761 199.532 -301.761 -10761.9 15.5474 195.215 -3.83013 -13091 GPRESSURE: 477100 677.774 -130.783 317.294 -139.876 1185.82 53.4396 -23.7594 105.811 -1207.33 PRESSAVG: 477100 565.831 -133.489 53.6133 -133.489 752.789 -107.505 52.1209 -130.532 -1330.33 GPRESSAVG: 477100 580.629 -139.534 57.8848 -129.136 753.852 -90.0175 49.3768 -122.972 -1338.42 ENERGY: 477100 6358.0330 12216.7173 5041.9383 262.8255 -113175.4489 1161.4769 2.4694 0.0000 35157.2830 -52974.7055 308.0262 -88131.9885 -52790.9815 308.9662 -11791.6892 218.7568 454942.5001 -3.9025 -1.3139 SMD 477200 -7.73777 -13.1933 2.01499 0 0 -489.477 PRESSURE: 477200 -11490.9 -26.0721 430.188 -26.0721 -10955.6 271.29 428.843 269.653 -12866.5 GPRESSURE: 477200 858.579 43.8397 313.254 -40.7714 1332.19 189.447 250.615 24.9455 -510.196 PRESSAVG: 477200 453.99 -82.5424 81.0227 -82.5424 734.438 -41.3134 79.2377 -53.4173 -1192.05 GPRESSAVG: 477200 449.83 -84.9372 68.0989 -91.8437 741.546 -51.1335 83.6898 -61.1999 -1192.09 ENERGY: 477200 6370.6543 12287.8685 5007.2981 243.4215 -113370.7871 1465.7926 0.6727 0.0000 35081.2053 -52913.8741 307.3597 -87995.0794 -52729.3875 308.8130 -11770.9913 560.1900 453910.5559 -1.2087 -0.2392 SMD 477300 -7.63609 -13.1106 1.98247 0 0 -478.527 PRESSURE: 477300 -12275.9 -361.612 58.1941 -361.612 -11643.3 23.4958 58.9199 4.14357 -13528.6 GPRESSURE: 477300 210.713 -215.224 90.2446 -128.488 827.088 144.109 266.438 -91.899 -1120.08 PRESSAVG: 477300 565.288 -136.399 177.75 -136.399 756.137 -111.456 178.471 -120.359 -1350.16 GPRESSAVG: 477300 562.741 -150.237 176.209 -124.745 762.004 -115.366 176.668 -123.959 -1345.72 ENERGY: 477300 6513.3294 12191.9038 4934.9731 240.7354 -113046.8099 948.6713 1.5502 0.0000 35268.9917 -52946.6551 309.0050 -88215.6467 -52762.7271 309.5202 -12482.6108 -27.4248 455718.2957 -9.5779 -6.9922 SMD 477400 -7.41092 -13.1824 1.90326 0 0 -451.357 PRESSURE: 477400 -12106.9 -298.095 -14.239 -298.095 -11533.3 12.0355 -6.85665 -15.6796 -13851.3 GPRESSURE: 477400 201.521 -271.765 151.394 -238.285 560.511 55.4858 151.615 132.066 -1502.79 PRESSAVG: 477400 485.898 -248.261 144.503 -248.261 800.671 -42.4914 143.639 -65.4683 -1157.94 GPRESSAVG: 477400 483.236 -230.259 164.109 -258.071 798.42 -48.6312 141.192 -57.1875 -1159.82 ENERGY: 477400 6380.5639 12255.5475 5016.5582 229.6501 -113058.4273 1073.8315 2.4980 0.0000 35235.6387 -52864.1396 308.7128 -88099.7782 -52675.2019 308.9144 -12497.1710 -246.9192 456631.2659 42.8763 40.6124 SMD 477500 -7.46714 -13.196 1.48333 0 0 -305.821 PRESSURE: 477500 -11701.8 -358.155 122.403 -358.155 -11420 -122.464 126.477 -146.032 -13588.1 GPRESSURE: 477500 657.147 -395.293 151.117 -129.662 792.217 -120.285 -157.326 -129.238 -1536.03 PRESSAVG: 477500 483.529 -147.182 179.244 -147.182 791.98 33.6005 184.862 6.4544 -1293.54 GPRESSAVG: 477500 487.825 -154.805 168.444 -145.436 780.472 41.6149 178.117 16.0356 -1293.99 ENERGY: 477500 6407.5588 12331.3049 5005.6262 262.0446 -113228.2799 1130.6711 2.3485 0.0000 35220.5114 -52868.2144 308.5802 -88088.7258 -52679.7079 310.0409 -12236.5970 -28.8879 456356.1848 -6.0102 -8.5631 SMD 477600 -7.23747 -13.1563 1.71962 0 0 -388.254 PRESSURE: 477600 -11019.8 -428.888 -41.5884 -428.888 -11207.4 41.6345 -30.6581 18.3408 -12955.9 GPRESSURE: 477600 962.687 -176.645 132.906 -217.93 1001.62 167.423 -106.221 -101.882 -907.728 PRESSAVG: 477600 570.143 -139.548 9.04034 -139.548 731.501 23.6361 15.6755 3.33152 -1253.5 GPRESSAVG: 477600 562.239 -132.126 10.2402 -142.218 742.007 22.9724 29.9679 1.07944 -1255.15 ENERGY: 477600 6413.3914 12157.5607 5082.7004 260.0643 -113059.9786 1190.3943 1.3287 0.0000 35030.5689 -52923.9698 306.9161 -87954.5387 -52733.3403 309.0692 -11727.7167 352.1928 455992.4442 16.0479 16.3648 SMD 477700 -7.74058 -13.2754 1.4326 0 0 -288.895 PRESSURE: 477700 -11438.6 -533.647 113.064 -533.647 -11335.4 53.6327 113.139 31.2381 -13355.7 GPRESSURE: 477700 533.321 -198.632 281.939 -236.329 890.422 -112.189 -50.1213 -36.365 -1246.56 PRESSAVG: 477700 476.723 -188.533 51.2361 -188.533 695.246 23.9981 54.7463 1.97241 -1230.27 GPRESSAVG: 477700 476.421 -190.375 45.2737 -184.788 691.013 21.8489 45.2914 -8.19666 -1231.58 ENERGY: 477700 6294.4060 12176.5561 5086.6945 259.4871 -113392.2811 1243.2323 2.1694 0.0000 35411.3538 -52918.3818 310.2523 -88329.7357 -52723.5567 308.9989 -12043.2212 59.0619 455356.7185 -19.4333 -21.3821 SMD 477800 -7.69099 -13.1407 1.81761 0 0 -422.991 PRESSURE: 477800 -11345.7 -447.93 96.0559 -447.93 -11414.8 192.604 90.8011 161.489 -13339 GPRESSURE: 477800 554.364 -160.072 175.758 -279.64 1062.82 172.995 -260.19 -20.2401 -886.763 PRESSAVG: 477800 611.594 -173.505 14.4258 -173.505 719.076 54.123 10.1941 26.6339 -1264.41 GPRESSAVG: 477800 616.75 -176.315 18.3467 -173.788 723.084 54.6395 18.0672 30.1477 -1263.48 ENERGY: 477800 6403.0282 12234.8204 5039.4196 269.3104 -113307.5750 1131.1867 2.7944 0.0000 35327.4965 -52899.5188 309.5176 -88227.0153 -52717.7536 309.2769 -12033.1408 243.4749 455002.5753 22.0862 25.4509 SMD 477900 -7.63177 -13.215 1.7089 0 0 -385.573 PRESSURE: 477900 -11438.3 -190.452 -127.208 -190.452 -11307.3 -45.674 -130.545 -68.9197 -13706.1 GPRESSURE: 477900 814.044 26.588 -96.7358 -7.53001 1153.49 -81.4084 -151.12 7.07281 -1246.74 PRESSAVG: 477900 550.415 -197.173 72.6458 -197.173 798.438 -17.2972 68.6273 -44.3879 -1367.41 GPRESSAVG: 477900 551.825 -200.433 76.9538 -189.782 805.109 -13.6468 60.6483 -50.283 -1368.91 ENERGY: 477900 6419.0083 12106.3068 5035.1904 260.0137 -113307.4007 1207.4931 1.6706 0.0000 35441.8864 -52835.8314 310.5198 -88277.7178 -52646.6826 310.4712 -12150.5729 240.2642 455450.7885 -6.1845 -3.9931 SMD 478000 -7.6727 -13.3078 1.71326 0 0 -387.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 478000 -11119.9 -400.93 -149.928 -400.93 -11815.8 60.8487 -152.343 43.9948 -13606.1 GPRESSURE: 478000 980.034 -77.8253 -120.414 76.0609 440.092 113.961 -117.518 64.8747 -1329.08 PRESSAVG: 478000 601.519 -132.309 140.636 -132.309 717.991 78.0477 140.359 56.2229 -1303.97 GPRESSAVG: 478000 600.941 -133.167 139.939 -132.596 703.917 79.9402 145.023 60.2235 -1303.13 TIMING: 478000 CPU: 10904.8, 0.0228742/step Wall: 10904.8, 0.0228742/step, 35.0865 hours remaining, 176.097656 MB of memory 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 6329.8812 12230.6714 5047.5835 255.7188 -113386.4293 1240.0576 1.2337 0.0000 35330.9220 -52950.3610 309.5476 -88281.2830 -52754.2114 309.2765 -12180.6057 30.3474 456394.1175 5.1809 0.5756 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 -7.69934 -13.4251 1.90402 0 0 -454.051 PRESSURE: 478100 -11033.1 -542.91 178.928 -542.91 -11284 -109.946 192.027 -126.892 -13247.9 GPRESSURE: 478100 971.804 -130.728 -26.4645 -311.423 924.52 -183.849 218.044 -210.222 -1054.02 PRESSAVG: 478100 659.534 -185.016 31.7302 -185.016 719.541 98.7364 38.7512 80.2958 -1324.77 GPRESSAVG: 478100 652.383 -180.658 36.5782 -185.814 728.505 97.7357 43.3752 88.7505 -1327.73 ENERGY: 478100 6369.9763 12253.6722 5104.8613 273.2188 -113181.1070 1067.3580 2.0560 0.0000 35262.3487 -52847.6157 308.9468 -88109.9643 -52663.8841 309.2251 -11854.9737 280.7666 455499.7926 18.1014 17.7205 SMD 478200 -8.04681 -13.3134 1.81893 0 0 -424.839 PRESSURE: 478200 -11645.7 -221.564 233.684 -221.564 -11312.2 139.814 243.601 133.33 -13782.4 GPRESSURE: 478200 338.397 -132.101 137.581 -216.203 555.166 38.7677 184.089 34.0238 -1730.39 PRESSAVG: 478200 642.783 -26.977 89.2996 -26.977 677.197 31.1479 101.552 21.4161 -1261.95 GPRESSAVG: 478200 644.524 -36.0557 79.5166 -34.7899 675.958 27.1409 98.0114 9.8032 -1253.16 ENERGY: 478200 6401.3497 12202.1623 5066.0097 244.5301 -113230.0272 976.3026 1.5366 0.0000 35519.8242 -52818.3121 311.2026 -88338.1363 -52629.4720 309.6983 -12246.7732 -278.9421 455819.4841 19.3440 22.4419 SMD 478300 -7.8633 -12.981 2.14693 0 0 -539.132 PRESSURE: 478300 -11600.2 -188.362 -19.7917 -188.362 -11568.9 230.867 -7.0258 213.861 -13247 GPRESSURE: 478300 380.761 -61.5025 0.995806 -0.256881 543.637 8.44094 -32.7124 137.949 -1024.1 PRESSAVG: 478300 664.509 -83.9935 36.5851 -83.9935 742.494 7.67858 46.7128 -5.93096 -1389 GPRESSAVG: 478300 675.643 -72.6213 56.2578 -87.1101 735.807 7.02274 42.6716 -5.71189 -1387.6 ENERGY: 478300 6389.1545 12313.3564 5006.3931 247.7485 -113516.4237 1222.7120 2.6954 0.0000 35520.8221 -52813.5417 311.2114 -88334.3638 -52623.5389 311.2359 -12138.7215 -33.2354 455741.0911 6.0005 7.9500 SMD 478400 -7.81626 -12.9346 1.96246 0 0 -475.395 PRESSURE: 478400 -11666.7 -340.927 57.1957 -340.927 -11945.5 61.1733 65.8698 27.6194 -13192.4 GPRESSURE: 478400 854.429 -236.805 -56.6007 -145.101 537.042 -123.162 166.064 -0.748711 -1288.58 PRESSAVG: 478400 659.234 -22.9166 162.926 -22.9166 678.559 69.2222 175.483 42.3852 -1292.56 GPRESSAVG: 478400 652.502 -30.9375 154.989 -15.2907 688.56 67.0525 179.326 48.1117 -1295.16 ENERGY: 478400 6473.9353 12231.4296 5034.4015 262.6753 -113429.0535 1210.9214 4.3252 0.0000 35448.7412 -52762.6241 310.5798 -88211.3653 -52568.3383 310.5046 -12268.2053 34.2975 456372.7799 15.0793 15.2996 SMD 478500 -7.9141 -13.2928 1.64706 0 0 -366.176 PRESSURE: 478500 -11507.4 -76.2009 -105.303 -76.2009 -11620.1 157.732 -98.4383 132.855 -13828.4 GPRESSURE: 478500 960.484 -58.8386 -109.052 -139.419 738.661 110.316 190.276 -26.6695 -1590.43 PRESSAVG: 478500 606.407 -136.023 70.5401 -136.023 603.91 63.6326 77.4419 35.0641 -1306.71 GPRESSAVG: 478500 613.345 -135.407 70.3556 -143.25 602.99 74.9789 82.9799 36.0168 -1314.11 ENERGY: 478500 6498.5366 12372.7391 5078.3745 261.4270 -113770.8871 1512.4616 2.1385 0.0000 35359.7702 -52685.4396 309.8003 -88045.2098 -52499.8569 311.1692 -12318.6380 36.2372 455220.4547 -32.1316 -32.5900 SMD 478600 -7.60838 -13.2499 1.84325 0 0 -434.679 PRESSURE: 478600 -11478.7 -345.101 -163.513 -345.101 -12153.9 213.127 -150.537 200.417 -13991 GPRESSURE: 478600 778.291 -169.791 -62.482 -168.513 184.815 94.3281 -116.329 91.5494 -1601.21 PRESSAVG: 478600 614.677 -19.0589 102.736 -19.0589 746.712 87.0411 111.423 67.0932 -1315.29 GPRESSAVG: 478600 610.711 -7.31048 92.4421 -16.807 734.796 77.5105 113.364 63.0351 -1312.07 ENERGY: 478600 6515.9205 12264.2815 5052.8115 256.8442 -113096.3804 1003.8729 1.2564 0.0000 35343.6346 -52657.7587 309.6589 -88001.3934 -52478.1913 311.0780 -12541.1954 -212.7002 456402.1416 15.3649 11.1442 SMD 478700 -7.72622 -13.2706 1.49195 0 0 -312.986 PRESSURE: 478700 -11812.2 -145.917 116.508 -145.917 -11726.4 -312.378 124.696 -320.55 -13630.5 GPRESSURE: 478700 760.845 -216.574 136.849 -176.493 552.046 -122.264 173.301 -112.317 -1267.67 PRESSAVG: 478700 642.387 -138.658 50.2718 -138.658 697.36 73.2074 65.3967 57.7593 -1331.23 GPRESSAVG: 478700 645.17 -143.164 49.0694 -124.467 696.349 74.1874 67.8637 62.8278 -1323.32 ENERGY: 478700 6475.8570 12282.1223 5070.9373 237.9291 -113592.3685 1201.9934 0.7690 0.0000 35567.6356 -52755.1247 311.6215 -88322.7603 -52559.7459 310.0115 -12389.7080 15.0726 454781.7761 2.8386 6.0650 SMD 478800 -7.68211 -13.2967 1.93646 0 0 -467.755 PRESSURE: 478800 -12125.1 50.5174 11.8307 50.5174 -11216.7 309.192 15.221 297.943 -13208.7 GPRESSURE: 478800 372.718 -41.0707 164.194 -132.486 793.239 359.756 -1.068 337.365 -1126.2 PRESSAVG: 478800 520.354 -145.148 67.5028 -145.148 640.378 -24.4731 77.6292 -34.9997 -1196.61 GPRESSAVG: 478800 513.441 -151.049 74.0014 -161.688 642.447 -14.5037 72.1215 -50.0273 -1204.61 ENERGY: 478800 6472.0445 12437.3838 5104.5359 256.8016 -113449.5745 1208.1724 1.1624 0.0000 35191.6164 -52777.8576 308.3271 -87969.4740 -52593.9395 311.5313 -12183.4988 13.2515 455119.9617 -11.9601 -16.2418 SMD 478900 -7.67787 -13.1442 1.74879 0 0 -402.904 PRESSURE: 478900 -11362.3 -255.535 -96.3053 -255.535 -11001.1 134.794 -95.198 118.037 -13682.2 GPRESSURE: 478900 589 -199.649 -47.2634 -117.934 881.557 190.791 -61.664 199.052 -1635.42 PRESSAVG: 478900 545.59 -64.5606 14.1043 -64.5606 721.438 94.6947 15.7008 81.6141 -1237.46 GPRESSAVG: 478900 548.69 -61.5959 14.1916 -63.0007 728.988 92.4015 6.91855 86.9526 -1245 ENERGY: 478900 6457.2154 12212.8682 5077.5720 250.7943 -113214.5655 1030.7788 1.5619 0.0000 35390.4622 -52793.3127 310.0692 -88183.7749 -52609.0783 310.4670 -12015.1695 -54.9525 454977.8237 9.8548 10.8938 SMD 479000 -7.66178 -13.1606 1.95013 0 0 -473.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 479000 -11541.2 -471.773 -7.60518 -471.773 -11255.6 575.313 -2.08425 566.716 -13116.7 GPRESSURE: 479000 472.817 -471.758 39.903 -414.069 745.048 381.92 82.0971 362.407 -1009.66 PRESSAVG: 479000 426.476 -176.248 70.6239 -176.248 833.975 76.6008 77.537 59.9149 -1260.9 GPRESSAVG: 479000 422.851 -177.708 69.4706 -163.146 839.169 76.9877 72.3479 55.5097 -1251.7 TIMING: 479000 CPU: 10927.6, 0.0228497/step Wall: 10927.6, 0.0228497/step, 35.0426 hours remaining, 176.097656 MB of memory 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 6446.4494 12419.4955 5064.6612 259.8602 -113478.2062 1277.1992 0.9147 0.0000 35201.8328 -52807.7934 308.4166 -88009.6261 -52621.6571 310.3099 -11971.1448 69.4011 454287.5263 -0.1481 3.4407 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 -7.64867 -13.0925 1.60806 0 0 -354.711 PRESSURE: 479100 -11831.2 -152.304 372.846 -152.304 -10956 -113.693 384.304 -138.675 -13134.7 GPRESSURE: 479100 439.501 96.5912 430.921 -130.171 1183.75 -74.0489 41.4675 -3.46699 -909.006 PRESSAVG: 479100 403.824 -118.022 25.3185 -118.022 797.21 62.0383 33.6909 44.5288 -1276.33 GPRESSAVG: 479100 407.763 -125.111 25.065 -125.025 800.147 58.5843 33.1949 47.9174 -1278.33 ENERGY: 479100 6388.4414 12333.9358 5052.4607 266.3715 -113601.4769 1326.6780 2.5314 0.0000 35401.5318 -52829.5264 310.1662 -88231.0582 -52641.4086 310.4301 -11973.9624 238.0812 454413.9102 -25.0987 -23.4736 SMD 479200 -7.78648 -13.263 1.72182 0 0 -394.577 PRESSURE: 479200 -11829.8 -427.848 390.589 -427.848 -12183.9 101.279 399.435 82.3738 -13453.3 GPRESSURE: 479200 736.13 -298.084 76.9084 -209.955 605.773 -24.9727 138.486 70.8532 -1148.21 PRESSAVG: 479200 432.907 -194.136 55.8023 -194.136 696.6 23.7633 70.4302 1.73558 -1060.21 GPRESSAVG: 479200 440.558 -182.736 50.6 -191.36 683.724 23.9626 76.3859 2.62727 -1061.98 ENERGY: 479200 6602.6717 12255.0925 5085.4759 251.2581 -113438.3310 1037.1477 1.6868 0.0000 35416.2311 -52788.7672 310.2950 -88204.9983 -52606.8802 311.0693 -12489.0067 64.5628 454405.4442 23.0978 20.7669 SMD 479300 -7.61477 -13.233 1.51954 0 0 -324.654 PRESSURE: 479300 -12113 -487.578 336.483 -487.578 -12166.8 78.2273 349.57 65.9733 -13674.2 GPRESSURE: 479300 127.401 -284.768 102.779 -268.576 608.083 267.776 155.644 62.959 -1239.25 PRESSAVG: 479300 483.231 -175.309 -35.7105 -175.309 667.018 39.2332 -23.8234 23.5595 -1063.13 GPRESSAVG: 479300 474.643 -181.428 -35.0916 -186.459 664.917 40.701 -23.44 30.1174 -1051.74 ENERGY: 479300 6586.4233 12331.0554 5056.1409 254.5523 -113448.7981 1164.8673 1.2483 0.0000 35303.7038 -52750.8069 309.3091 -88054.5107 -52569.5873 310.3221 -12651.3116 -167.9205 455930.5746 29.0397 29.2717 SMD 479400 -7.74741 -13.0749 1.7462 0 0 -403.741 PRESSURE: 479400 -11366.3 -402.723 509.693 -402.723 -11614.2 326.478 523 308.359 -13541.2 GPRESSURE: 479400 804.56 -200.688 286.41 -119.632 932.841 273.813 235.407 221.745 -1112.35 PRESSAVG: 479400 599.284 -167.249 197.053 -167.249 715.037 125.776 208.535 112.267 -1224.06 GPRESSAVG: 479400 591.346 -168.251 205.361 -155.48 714.618 126.929 214.505 105.27 -1233.86 ENERGY: 479400 6509.4418 12342.4331 5098.6680 250.1828 -113891.0986 1477.6585 3.0734 0.0000 35452.6821 -52756.9589 310.6144 -88209.6411 -52561.0190 310.9075 -12173.9044 208.3492 454713.7814 30.0857 24.0358 SMD 479500 -7.73007 -13.0316 1.63655 0 0 -365.996 PRESSURE: 479500 -11699.7 -222.958 255.382 -222.958 -11129.1 -258.245 262.35 -272.622 -13525.6 GPRESSURE: 479500 616.281 -72.0535 297.453 -177.623 677.331 -189.068 114.768 -185.268 -1275.1 PRESSAVG: 479500 611.803 -216.888 80.6385 -216.888 698.651 5.3405 89.4814 -11.6671 -1292.26 GPRESSAVG: 479500 608.287 -220.403 83.6501 -222.737 705.201 6.30288 87.7258 -8.1894 -1293.65 ENERGY: 479500 6410.6469 12470.1634 5086.1335 244.2328 -113630.9637 1176.5644 2.0824 0.0000 35525.8326 -52715.3077 311.2553 -88241.1403 -52526.6232 310.7897 -12118.1439 6.1721 455308.2949 6.0635 6.6139 SMD 479600 -7.60813 -13.2848 1.93768 0 0 -470.957 PRESSURE: 479600 -11505.4 6.07917 -19.1252 6.07917 -10862.8 -85.5931 -17.462 -98.5891 -13187.9 GPRESSURE: 479600 562.967 -45.5399 152.832 -98.8418 760.904 -69.204 70.3067 -180.619 -1153.79 PRESSAVG: 479600 398.82 -227.645 148.666 -227.645 777.501 -76.1905 154.502 -90.6651 -1241.36 GPRESSAVG: 479600 414.432 -228.492 148.935 -226.717 771.54 -74.8213 152.843 -86.4657 -1238.28 ENERGY: 479600 6443.6348 12204.9077 5124.1336 259.2106 -113806.0471 1418.1206 1.4008 0.0000 35647.2012 -52707.4377 312.3186 -88354.6390 -52519.2179 311.7194 -11852.0147 56.6950 454150.0405 -21.6783 -17.4371 SMD 479700 -7.91954 -12.7538 1.99712 0 0 -491.953 PRESSURE: 479700 -11471 -225.442 9.0675 -225.442 -10732.8 120.094 6.09931 110.837 -13550.6 GPRESSURE: 479700 352.607 -156.691 182.093 -183.679 859.578 124.017 -121.016 -153.232 -1427.88 PRESSAVG: 479700 529.225 -137.207 109.77 -137.207 739.86 -86.2414 108.256 -96.3298 -1328.4 GPRESSAVG: 479700 517.886 -133.746 107.372 -138.349 746.797 -90.3144 108.68 -97.1735 -1320.5 ENERGY: 479700 6430.2572 12400.5456 5072.6537 241.9485 -113442.5263 1091.3495 0.8085 0.0000 35432.1453 -52772.8181 310.4344 -88204.9634 -52575.5458 311.5451 -11918.1201 -71.8984 455130.3148 -19.7730 -18.6064 SMD 479800 -7.48184 -12.7539 1.97596 0 0 -484.95 PRESSURE: 479800 -12251.3 -300.062 -83.3866 -300.062 -11883.2 100.786 -84.6316 86.6755 -13707.3 GPRESSURE: 479800 46.2395 -143.239 -336.77 -289.312 282.756 78.0283 -202.184 115.412 -1458.58 PRESSAVG: 479800 352.414 -128.751 163.672 -128.751 826.152 39.4202 159.914 26.8628 -1109.09 GPRESSAVG: 479800 361.458 -128.541 159.028 -124.328 822.839 41.4206 157.562 28.3632 -1116.38 ENERGY: 479800 6544.3460 12373.9830 5005.4622 246.3714 -113836.3753 1260.7609 1.5124 0.0000 35662.5978 -52741.3416 312.4535 -88403.9394 -52546.3483 311.7510 -12613.9463 -376.5272 454528.3521 23.1581 22.6389 SMD 479900 -7.29276 -12.975 1.57481 0 0 -345.939 PRESSURE: 479900 -11584.9 -408.664 2.82214 -408.664 -11868.1 -367.723 4.79402 -382.904 -13298.9 GPRESSURE: 479900 594.194 -401.774 -238.501 -447.837 510.773 -95.0328 66.2937 -65.5041 -1016.79 PRESSAVG: 479900 421.816 -135.347 102.691 -135.347 796.347 -54.3199 105.183 -68.3246 -1206.89 GPRESSAVG: 479900 417.227 -133.024 110.124 -140.64 805.053 -54.0975 102.191 -65.449 -1204.07 ENERGY: 479900 6552.6073 12356.8178 5070.9248 260.4221 -113797.1819 1360.8976 0.9369 0.0000 35380.9369 -52813.6386 309.9858 -88194.5754 -52626.8681 311.9972 -12250.6381 29.3917 454017.4534 3.7562 6.0712 SMDTITLE: TS CURRENT_POSITION FORCE SMD 480000 -7.63321 -13.2275 2.023 0 0 -501.985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 480000 -12255.7 -174.835 196.68 -174.835 -11772.6 136.461 201.538 119.62 -13925.9 GPRESSURE: 480000 106.355 -149.703 77.4021 -29.3887 484.196 2.05021 55.1729 -15.9604 -1654.9 PRESSAVG: 480000 388.975 -137.22 103.837 -137.22 729.063 37.4639 104.257 22.1982 -1187.57 GPRESSAVG: 480000 393.874 -137.547 97.9384 -140.589 721.637 23.9132 111.968 20.6006 -1186.81 TIMING: 480000 CPU: 10950.4, 0.0227926/step Wall: 10950.4, 0.0227926/step, 34.9486 hours remaining, 176.097656 MB of memory 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 6613.6197 12276.6780 5075.7793 250.6380 -113324.5512 977.3186 1.5201 0.0000 35262.1275 -52866.8699 308.9448 -88128.9974 -52671.9831 310.9677 -12651.4165 -354.7836 455993.4938 -23.1774 -23.7657 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 -7.47161 -13.343 2.04461 0 0 -509.84 PRESSURE: 480100 -12586.9 -479.497 329.959 -479.497 -12049.7 366.473 338.965 341.235 -12846.3 GPRESSURE: 480100 152.473 -289.686 122.486 -427.884 455.273 158.717 237.097 259.69 -961.862 PRESSAVG: 480100 461.296 -197.197 123.09 -197.197 761.125 75.3699 127.345 53.8198 -1239.04 GPRESSAVG: 480100 467.805 -199.897 118.511 -193.823 750.469 77.9998 124.205 50.4422 -1234.98 ENERGY: 480100 6451.4936 12410.0909 5043.0705 257.5579 -113814.1025 1299.6745 1.8039 0.0000 35389.4500 -52960.9612 310.0604 -88350.4112 -52765.0472 310.3412 -12494.2812 -118.0385 455267.5993 -5.5382 -5.5679 SMD 480200 -7.92613 -13.3324 2.02745 0 0 -504.227 PRESSURE: 480200 -11915.7 -673.595 108.517 -673.595 -12330.3 151.316 107.009 129.543 -13751.3 GPRESSURE: 480200 391.633 -362.85 -21.1287 -450.448 161.353 171.741 -75.9419 -85.8368 -1695.11 PRESSAVG: 480200 508.775 -295.926 120.866 -295.926 660.359 55.6028 123.134 33.2998 -1136.93 GPRESSAVG: 480200 502.531 -293.364 118.18 -287.45 668.885 60.0149 126.98 30.4722 -1144.41 ENERGY: 480200 6384.7124 12353.9605 5011.6102 255.6556 -113327.0944 1090.1823 2.3759 0.0000 35240.9666 -52987.6309 308.7594 -88228.5975 -52797.4754 309.8599 -12665.7887 -380.7076 455764.1122 10.7350 9.0020 LDB: ============= START OF LOAD BALANCING ============== 10963.7 LDB: ============== END OF LOAD BALANCING =============== 10963.7 SMD 480300 -7.52525 -12.9302 1.84234 0 0 -440.269 PRESSURE: 480300 -11696.9 -207.724 438.423 -207.724 -11381 15.2914 446.775 -2.04295 -12904 GPRESSURE: 480300 761.138 -65.8106 211.996 -110.032 832.79 147.369 -6.72033 -94.3986 -901.087 PRESSAVG: 480300 494.113 -301.147 170.882 -301.147 701.479 126.321 172.939 106.807 -1216.04 GPRESSAVG: 480300 491.209 -294.009 173.682 -313.643 708.126 126.332 167.537 110.305 -1215.32 ENERGY: 480300 6437.0017 12283.9345 5051.3838 244.8282 -114026.8560 1612.7798 1.7982 0.0000 35358.1523 -53036.9775 309.7861 -88395.1298 -52846.6560 309.7862 -11993.9609 230.9472 454177.5706 -6.8148 -5.3296 LDB: ============= START OF LOAD BALANCING ============== 10965.9 LDB: TIME 10965.9 LOAD: AVG 1.55583 MAX 1.62413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27787 LDB: TIME 10965.9 LOAD: AVG 1.55583 MAX 1.62413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27787 LDB: ============== END OF LOAD BALANCING =============== 10965.9 SMD 480400 -7.69099 -12.8889 1.48683 0 0 -317.114 PRESSURE: 480400 -11910.4 -507.775 491.902 -507.775 -11250 -191.337 512.689 -210.031 -13240.3 GPRESSURE: 480400 449.673 -227.171 217.604 -414.58 844.225 -224.217 -16.728 -104.687 -925.024 PRESSAVG: 480400 422.123 -276.784 238.759 -276.784 750.785 -38.6533 253.766 -53.1972 -1163.44 GPRESSAVG: 480400 430.245 -284.316 245.713 -281.235 745.741 -35.9548 241.286 -51.5688 -1163.91 ENERGY: 480400 6520.2625 12272.7336 5084.1476 240.8312 -113806.6657 1381.2520 3.0512 0.0000 35211.6293 -53092.7583 308.5024 -88304.3875 -52906.7532 309.6516 -12133.5744 122.9579 455306.3566 3.1566 4.0246 SMD 480500 -7.06897 -12.8842 1.24053 0 0 -231.895 PRESSURE: 480500 -11785.8 -345.666 302.95 -345.666 -10891.1 15.2757 319.977 -14.0084 -13828 GPRESSURE: 480500 600.075 -176.813 115.486 -392.671 1234.6 -140.169 122.258 -71.5629 -1213.72 PRESSAVG: 480500 416.91 -292.196 202.466 -292.196 735.023 107.488 216.535 83.4647 -1132.29 GPRESSAVG: 480500 414.213 -288.232 199.303 -276.904 731.149 106.468 223.037 78.6669 -1125.52 ENERGY: 480500 6435.0846 12296.5957 5073.8593 237.1450 -113994.1110 1597.0067 2.8346 0.0000 35295.8849 -53055.7003 309.2406 -88351.5851 -52867.6765 309.4303 -12168.2983 206.9871 456353.7138 6.5467 6.6154 SMD 480600 -7.41059 -12.8835 2.02969 0 0 -506.395 PRESSURE: 480600 -11854.3 -103.089 508.889 -103.089 -11592.2 -208.082 513.826 -230.726 -13113.5 GPRESSURE: 480600 296.585 -116.215 271.841 -104.088 801.496 -184.253 -44.4404 -217.942 -902.04 PRESSAVG: 480600 481.888 -285.994 219.485 -285.994 740.661 77.6663 230.462 50.8007 -1212.62 GPRESSAVG: 480600 474.634 -278.772 215.337 -289.347 745.511 74.9653 237.125 52.9559 -1215.28 ENERGY: 480600 6378.0176 12254.3734 5057.4173 243.3937 -113743.6239 1454.4342 3.8937 0.0000 35318.6786 -53033.4156 309.4403 -88352.0941 -52838.8576 309.8565 -12186.6646 65.3468 455497.5136 3.3091 1.6229 SMD 480700 -7.68195 -13.145 1.94152 0 0 -476.113 PRESSURE: 480700 -12435.8 -222.223 269.917 -222.223 -11926.4 107.194 281.312 83.6693 -13933.4 GPRESSURE: 480700 96.9608 -113.188 79.9826 -177.241 333.987 265.744 91.2256 -43.5789 -1827.67 PRESSAVG: 480700 455.397 -159.482 222.665 -159.482 749.636 45.0602 231.494 22.9532 -1188.44 GPRESSAVG: 480700 454.728 -177.873 229.065 -155.132 752.473 55.553 226.312 20.1473 -1192.62 ENERGY: 480700 6447.8379 12462.9946 5037.3101 248.0146 -113639.8576 1164.5313 3.4120 0.0000 35204.9351 -53070.8221 308.4437 -88275.7571 -52886.1178 309.5698 -12765.1865 -465.5744 456376.9063 5.5319 4.8607 SMD 480800 -7.53649 -13.2328 1.59598 0 0 -356.422 PRESSURE: 480800 -11994.2 -59.9975 489.765 -59.9975 -11732.9 84.9179 503.104 67.6778 -13905.3 GPRESSURE: 480800 502.56 -110.964 321.581 -57.1912 569.169 -148.908 392.443 -70.0704 -1628.24 PRESSAVG: 480800 516.183 -197.226 158.861 -197.226 782.325 61.0719 172.968 39.4929 -1339.07 GPRESSAVG: 480800 524.064 -192.893 160.502 -206.821 771.727 52.2731 179.763 44.5818 -1336.43 ENERGY: 480800 6534.0717 12358.3283 5044.5622 263.4988 -113580.6697 1193.3252 2.3421 0.0000 35141.0252 -53043.5162 307.8838 -88184.5415 -52863.5757 309.6707 -12544.1239 -185.5048 455768.7781 -13.5196 -13.5469 SMD 480900 -7.47735 -13.3625 1.70986 0 0 -396.33 PRESSURE: 480900 -11472 -96.6653 167.927 -96.6653 -11802.6 117.205 182.921 96.5089 -14141 GPRESSURE: 480900 663.504 -131.602 285.421 -82.919 223.03 -92.4783 60.5031 15.2523 -1828.08 PRESSAVG: 480900 721.33 -149.034 187.5 -149.034 547.54 10.1461 198.789 -7.04833 -1287.19 GPRESSAVG: 480900 712.72 -143.545 190.136 -152.979 556.718 5.2187 192.589 -2.69358 -1288.1 ENERGY: 480900 6461.6747 12270.9520 5056.0933 253.5168 -113271.8501 1009.7037 1.5056 0.0000 35205.2261 -53013.1779 308.4463 -88218.4040 -52828.2535 309.6189 -12471.8419 -313.8483 455264.3469 -6.1060 -6.2204 SMD 481000 -7.72141 -13.0738 1.65826 0 0 -378.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 481000 -11480.5 -92.8121 -125.287 -92.8121 -11215.4 352.043 -113.537 352.077 -13376.4 GPRESSURE: 481000 631.198 -58.5457 152.271 11.4267 861.609 312.136 -45.1474 113.699 -1046.63 PRESSAVG: 481000 743.456 -148.037 180.172 -148.037 655.82 43.6612 192.659 37.585 -1317.86 GPRESSAVG: 481000 746.206 -155.985 178.214 -134.388 650.587 47.6175 193.267 32.0233 -1323.41 TIMING: 481000 CPU: 10973.2, 0.0227928/step Wall: 10973.2, 0.0227928/step, 34.9426 hours remaining, 176.097656 MB of memory 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 6432.7124 12397.3838 5033.2366 234.3570 -113763.7646 1378.6119 1.8534 0.0000 35271.0136 -53014.5959 309.0227 -88285.6095 -52822.3508 309.2889 -12024.1065 148.7253 454437.4014 27.1377 24.4609 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 -7.72956 -12.5002 1.21818 0 0 -226.218 PRESSURE: 481100 -11393.9 100.234 575.002 100.234 -11570.3 34.6559 589.305 25.696 -13467.7 GPRESSURE: 481100 920.569 11.9322 259.23 -35.9096 945.137 22.127 472.821 -79.1237 -952.866 PRESSAVG: 481100 670.208 -205.413 125.772 -205.413 614.66 29.15 138.427 24.8503 -1239.02 GPRESSAVG: 481100 672.666 -209.101 124.529 -215.354 624.463 36.3154 143.215 23.1117 -1244.58 ENERGY: 481100 6418.3951 12299.5658 4998.3080 257.0105 -113691.5033 1326.9466 2.0976 0.0000 35479.2294 -52909.9503 310.8469 -88389.1797 -52724.1735 310.0904 -12143.9539 304.2799 455270.6539 15.2816 17.5174 SMD 481200 -7.9793 -12.6787 1.76108 0 0 -415.165 PRESSURE: 481200 -11265 -414.436 59.4419 -414.436 -11900.3 -50.5965 73.6187 -58.1184 -13501.4 GPRESSURE: 481200 647.252 -287.829 -56.2888 -241.779 371.29 15.9943 -55.5407 -143.342 -1107.62 PRESSAVG: 481200 660.407 -187.136 138.65 -187.136 562.04 -25.5379 151.722 -34.1116 -1245.68 GPRESSAVG: 481200 658.513 -171.834 130.884 -180.357 559.058 -32.4334 148.625 -37.772 -1239.73 ENERGY: 481200 6511.0882 12262.6229 5043.1810 249.9421 -113454.6980 1157.5185 2.3724 0.0000 35313.4424 -52914.5304 309.3944 -88227.9729 -52731.4095 309.8189 -12222.2278 -29.6934 455166.3128 -7.7433 -7.3870 SMD 481300 -8.1369 -12.9511 1.52434 0 0 -333.269 PRESSURE: 481300 -11233.3 -181.672 700.945 -181.672 -11629.5 -12.1329 719.522 -25.9808 -13346.9 GPRESSURE: 481300 849.519 -116.451 425.238 38.1912 638.01 -121.616 412.438 44.1554 -1184.87 PRESSAVG: 481300 731.814 -182.784 161.119 -182.784 636.047 71.0362 180.515 61.6719 -1301.68 GPRESSAVG: 481300 728.159 -190.732 170.601 -189.117 632.267 70.8424 180.786 56.4908 -1303.43 ENERGY: 481300 6483.1014 12365.3185 5062.1516 242.9540 -113537.9844 1256.1948 2.4896 0.0000 35294.0685 -52831.7060 309.2247 -88125.7744 -52648.6765 309.8156 -12069.8635 100.8855 455520.4963 22.0610 19.0000 SMD 481400 -7.92247 -12.9995 1.72166 0 0 -402.165 PRESSURE: 481400 -11662.3 -359.463 46.9946 -359.463 -11668.2 -53.9934 60.521 -69.9461 -13973 GPRESSURE: 481400 417.749 -151.309 80.3539 -423.442 620.695 44.4351 47.6554 118.076 -1850.56 PRESSAVG: 481400 645.381 -244.686 306.486 -244.686 697.497 19.2301 324.021 5.25524 -1328.44 GPRESSAVG: 481400 643.887 -248.766 305.754 -247.784 701.587 12.1228 320.147 20.4717 -1326.65 ENERGY: 481400 6454.9715 12401.1590 5040.8887 258.1581 -113130.0020 895.9201 3.2255 0.0000 35271.3630 -52804.3161 309.0257 -88075.6791 -52618.2161 309.7475 -12434.5189 -270.7061 456280.9903 4.8136 6.2748 SMD 481500 -7.68804 -13.0747 1.92116 0 0 -471.818 PRESSURE: 481500 -11077 -205.856 67.5008 -205.856 -11516.5 559.875 77.4671 541.971 -12793.1 GPRESSURE: 481500 867.458 -12.2109 274.055 -14.4587 980.983 521.621 92.0016 270.421 -788.373 PRESSAVG: 481500 652.433 -146.494 72.6613 -146.494 597.999 99.8318 84.6952 83.0527 -1268.65 GPRESSAVG: 481500 656.367 -142.751 71.101 -140.218 596.277 114.029 96.5535 78.2488 -1266.75 ENERGY: 481500 6473.8165 12162.6086 5052.5059 238.4555 -113368.6981 1130.6386 2.0456 0.0000 35444.7324 -52863.8952 310.5447 -88308.6276 -52675.6395 310.6354 -11795.5493 353.3561 454322.0056 -6.0723 -4.7031 SMD 481600 -7.36369 -13.0055 1.74342 0 0 -410.42 PRESSURE: 481600 -11624.4 -310.341 633.55 -310.341 -12023 291.591 640.612 267.976 -13785.9 GPRESSURE: 481600 598.857 -264.238 490.098 -313.905 291.809 293.515 567.163 102.015 -1642.06 PRESSAVG: 481600 666.995 -93.0218 108.332 -93.0218 753.038 90.8837 115.605 70.433 -1416.66 GPRESSAVG: 481600 664.57 -92.8441 98.7849 -96.4798 748.74 86.8121 109.439 67.825 -1412.36 ENERGY: 481600 6441.9888 12351.5187 5095.4421 248.3704 -113589.6485 1072.8342 1.9696 0.0000 35488.2052 -52889.3194 310.9256 -88377.5246 -52699.4867 310.9192 -12477.7710 -250.4649 454575.1162 1.1255 0.3157 SMD 481700 -7.71678 -12.866 1.75672 0 0 -415.386 PRESSURE: 481700 -11978.8 -361.537 321.105 -361.537 -11831.9 11.5769 329.581 -7.59956 -13373.1 GPRESSURE: 481700 488.467 -106.437 47.1606 -161.86 755.704 82.0543 270.842 14.6863 -1115.13 PRESSAVG: 481700 514.26 -204.445 -2.86604 -204.445 783.548 78.0639 5.94031 54.1388 -1310.06 GPRESSAVG: 481700 518.361 -207.13 6.40683 -201.94 784.95 77.9727 6.13745 48.7944 -1304.24 ENERGY: 481700 6538.9539 12255.8902 5027.3985 243.4678 -113633.4794 1183.2631 1.5084 0.0000 35463.3093 -52919.6882 310.7075 -88382.9975 -52738.8400 310.4885 -12394.6188 43.0134 454666.0611 -4.0854 -0.3102 SMD 481800 -7.46846 -12.9629 1.43805 0 0 -305.031 PRESSURE: 481800 -11711.7 -814.803 363.563 -814.803 -11571.3 -84.3463 374.077 -99.3117 -13517.8 GPRESSURE: 481800 138.367 -397.728 456.935 -607.734 622.202 53.2111 273.435 118.707 -1333 PRESSAVG: 481800 572.361 -240.494 59.0149 -240.494 775.671 -60.7144 68.1443 -78.4579 -1310.9 GPRESSAVG: 481800 568.97 -237.549 57.3471 -234.653 772.009 -59.2291 74.2262 -70.8727 -1315.15 ENERGY: 481800 6466.2685 12271.0298 5037.6363 261.0189 -113414.9917 1036.8511 2.2239 0.0000 35454.5991 -52885.3641 310.6311 -88339.9632 -52701.7736 310.5490 -12266.9536 -190.8113 454195.9023 12.3768 8.6088 SMD 481900 -7.38042 -13.1791 1.52888 0 0 -336.931 PRESSURE: 481900 -11527 -386.43 125.606 -386.43 -11684.6 -159.951 135.729 -173.94 -12995.4 GPRESSURE: 481900 716.394 -168.151 -7.1424 -310.361 871.41 53.7843 53.7999 47.9541 -906.901 PRESSAVG: 481900 563.654 -216.006 96.0161 -216.006 833.492 76.3363 104.164 63.8208 -1402.26 GPRESSAVG: 481900 559.761 -211.27 100 -221.253 837.902 63.2027 93.5232 67.4699 -1400.5 ENERGY: 481900 6361.2849 12325.0842 5070.4252 244.4371 -113746.9887 1246.0737 3.5139 0.0000 35490.9239 -53005.2459 310.9494 -88496.1697 -52820.5922 310.1511 -12068.9991 226.9676 453249.9162 -1.7038 -0.9457 SMD 482000 -7.33193 -13.1253 1.61674 0 0 -367.801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 482000 -11683.4 -165.963 130.128 -165.963 -11133.3 162.977 134.667 138.821 -13543.5 GPRESSURE: 482000 743.088 12.9996 135.901 -61.5976 1222.01 22.1309 113.7 161.128 -1102.29 PRESSAVG: 482000 494.386 -195.442 69.0858 -195.442 768.425 -37.3828 75.559 -57.4795 -1237.65 GPRESSAVG: 482000 508.668 -206.159 58.7102 -197.741 772.326 -25.501 80.1085 -70.4952 -1235.89 TIMING: 482000 CPU: 10996, 0.0227923/step Wall: 10996, 0.0227923/step, 34.9356 hours remaining, 176.097656 MB of memory 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 6454.8255 12281.1026 5134.8091 232.4516 -113567.9718 1133.0120 3.1734 0.0000 35222.3622 -53106.2354 308.5964 -88328.5976 -52920.7023 310.5036 -12120.0809 287.6032 452589.8744 8.3873 15.0354 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 -7.30721 -13.0944 1.64845 0 0 -379.164 PRESSURE: 482100 -12080.2 -92.9813 99.5124 -92.9813 -11040.5 66.3134 109.485 53.6754 -14124.4 GPRESSURE: 482100 213.194 -34.5884 141.97 -175.696 1061.14 -45.0817 5.87918 -66.4807 -1659.67 PRESSAVG: 482100 460.185 -125.756 114.263 -125.756 989.477 13.6824 122.524 -3.29246 -1448.49 GPRESSAVG: 482100 453.487 -130.617 137.366 -125.419 981.223 10.6296 120.41 -6.83231 -1445.96 ENERGY: 482100 6423.2714 12257.1682 5075.5851 248.4135 -113457.6391 1025.7838 2.2955 0.0000 35365.3376 -53059.7840 309.8491 -88425.1217 -52868.4516 310.1639 -12415.0409 -128.4452 453349.1494 0.3917 -3.7495 SMD 482200 -7.17194 -12.982 1.62584 0 0 -371.656 PRESSURE: 482200 -12008 144.763 -401.173 144.763 -11558.5 169.794 -392.158 156.675 -13490.1 GPRESSURE: 482200 389.359 -41.9712 -328.639 -58.7511 870.587 15.6048 -299.276 -38.4043 -1217.77 PRESSAVG: 482200 426.647 -174.608 57.1351 -174.608 822.655 55.7569 66.9053 44.9606 -1279.09 GPRESSAVG: 482200 428.402 -171.756 48.378 -176.664 830.244 56.1071 65.8498 56.9019 -1287.2 ENERGY: 482200 6452.5455 12330.8678 5082.3974 238.5474 -113843.6214 1261.0794 2.0387 0.0000 35328.7921 -53147.3530 309.5289 -88476.1451 -52964.2576 309.5333 -12352.2013 14.0574 454156.7896 -9.9303 -9.5191 SMD 482300 -7.41339 -13.0494 1.40574 0 0 -295.544 PRESSURE: 482300 -11872 -294.538 -73.3639 -294.538 -11583.5 303.272 -59.9487 282.402 -13574.2 GPRESSURE: 482300 504.448 -254.104 8.32907 -316.776 652.696 119.466 76.0386 160.779 -1336.58 PRESSAVG: 482300 380.347 -185.132 20.5019 -185.132 775.398 119.077 30.8681 101.55 -1195.23 GPRESSAVG: 482300 385.584 -173.512 9.76217 -189.234 773.233 125.158 37.0893 101.148 -1198.44 ENERGY: 482300 6377.7452 12377.4548 5093.8115 260.5776 -113632.2682 1151.4375 2.3062 0.0000 35240.6475 -53128.2879 308.7566 -88368.9353 -52934.8912 309.7594 -12343.2648 -59.8125 454573.8795 -13.1610 -13.2090 SMD 482400 -7.17426 -12.9236 1.40772 0 0 -296.579 PRESSURE: 482400 -11540.8 -400.587 193.523 -400.587 -11074.3 338.884 204.151 323.87 -13213.3 GPRESSURE: 482400 808.67 -224.915 350.683 -61.8318 964.61 314.898 199.611 132.961 -1024.15 PRESSAVG: 482400 483.299 -122.959 5.80925 -122.959 715.52 146.767 22.1942 126.127 -1090.33 GPRESSAVG: 482400 485.381 -128.132 12.3178 -113.043 709.097 141.35 12.4826 123.4 -1087.1 ENERGY: 482400 6349.1814 12356.4219 5052.4943 245.9256 -113644.0963 1329.3101 1.9057 0.0000 35052.5303 -53256.3269 307.1085 -88308.8572 -53071.5673 308.8072 -11942.8186 249.7089 454313.5565 36.1629 35.7913 SMD 482500 -7.29182 -12.9416 1.69531 0 0 -396.833 PRESSURE: 482500 -12090.8 -233.346 -210.288 -233.346 -11552.7 397.159 -197.983 382.629 -13647.7 GPRESSURE: 482500 127.269 -103.922 -17.9571 -96.6097 446.066 233.102 -18.4852 432.525 -1653.03 PRESSAVG: 482500 509.109 -155.344 87.9466 -155.344 673.43 145.185 98.0292 130.135 -1125.19 GPRESSAVG: 482500 501.881 -157.419 93.3543 -156.584 683.849 147.505 111.335 130.712 -1127.73 ENERGY: 482500 6421.5038 12180.7042 5087.2558 250.5114 -113031.0395 722.4658 2.2309 0.0000 35091.5171 -53274.8504 307.4500 -88366.3675 -53092.5707 308.4689 -12430.4140 -359.8970 455205.0153 19.1173 19.3331 SMD 482600 -7.28574 -12.8333 1.53598 0 0 -341.829 PRESSURE: 482600 -11537.9 -73.7497 244.015 -73.7497 -11122.6 223.044 253.56 203.967 -13501 GPRESSURE: 482600 803.979 -111.381 115.624 -287.69 999.469 290.325 117.989 166.369 -1494.42 PRESSAVG: 482600 608.884 -236.469 35.2994 -236.469 726.551 179.493 47.421 162.363 -1284.13 GPRESSAVG: 482600 607.567 -230.494 20.0749 -244.421 724.277 173.785 39.3346 170.461 -1280.73 ENERGY: 482600 6339.7326 12278.6863 5070.9890 247.2461 -113604.2405 1150.1127 2.1169 0.0000 35269.7456 -53245.6113 309.0116 -88515.3569 -53065.7921 308.9605 -12053.8395 103.0105 453944.2283 17.1007 17.0366 SMD 482700 -7.4731 -12.7871 1.72766 0 0 -408.765 PRESSURE: 482700 -11824.1 -159.944 -39.7024 -159.944 -11355.6 229.866 -25.6452 213.625 -13582.3 GPRESSURE: 482700 503.233 -109.73 -11.2074 -17.3567 763.952 76.8166 -234.308 -33.5525 -1386.03 PRESSAVG: 482700 576.277 -131.414 23.4475 -131.414 639.336 92.843 36.3949 74.7308 -1243.69 GPRESSAVG: 482700 573.449 -146.363 32.8159 -127.547 638.673 99.4978 36.0882 70.2218 -1244.48 ENERGY: 482700 6352.4010 12371.0255 5097.3087 264.7177 -113265.5619 775.2045 2.6468 0.0000 35215.9836 -53186.2741 308.5405 -88402.2577 -52999.5038 308.4558 -12253.9936 -39.6161 454513.5601 -9.3587 -10.7876 SMD 482800 -7.33292 -13.0779 1.8748 0 0 -460.229 PRESSURE: 482800 -12231.8 -80.5509 234.05 -80.5509 -10751.2 123.174 246.51 100.777 -13776.1 GPRESSURE: 482800 292.723 -25.5394 129.284 89.8916 1220.84 -61.946 164.952 -173.23 -1667.03 PRESSAVG: 482800 494.289 -49.5226 -11.7636 -49.5226 720.456 78.7613 7.22628 53.0979 -1246.97 GPRESSAVG: 482800 504.033 -50.5222 -11.4581 -52.0567 713.658 82.1018 8.53385 49.9616 -1241.03 ENERGY: 482800 6451.9819 12327.9006 5081.0817 265.4687 -113316.1967 1064.8967 2.2866 0.0000 35059.1187 -53063.4618 307.1662 -88122.5805 -52872.2891 308.5208 -12253.0321 -51.1548 454825.2022 -10.7420 -7.7802 SMD 482900 -7.54786 -12.4796 1.63532 0 0 -377.384 PRESSURE: 482900 -11796.2 -88.0113 -6.36121 -88.0113 -11340.6 483.227 1.70511 467.393 -13159.8 GPRESSURE: 482900 760.474 32.6835 -93.4132 12.1722 754.909 202.955 30.4903 222.001 -1337.04 PRESSAVG: 482900 387.366 -126.073 -12.0967 -126.073 804.187 118.227 -2.07395 99.2233 -1209.17 GPRESSAVG: 482900 382.558 -119.567 -16.816 -123.231 811.262 115.861 -0.377901 95.5302 -1220.03 ENERGY: 482900 6413.7514 12262.3616 5051.9521 254.9577 -113472.1236 1181.5211 1.0944 0.0000 35244.6598 -53061.8256 308.7918 -88306.4854 -52870.6452 309.5754 -12098.8457 59.4470 455138.6568 -5.8723 -8.7351 SMD 483000 -7.60859 -12.7644 1.49588 0 0 -329.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 483000 -12033.5 -280.331 380.228 -280.331 -11583.5 255.253 378.435 242.638 -13559.2 GPRESSURE: 483000 434.01 -300.534 164.759 -179.258 727.971 296.777 143.993 150.103 -1211.74 PRESSAVG: 483000 483.266 -185.528 112.75 -185.528 806.925 178.183 113.962 165.248 -1293.53 GPRESSAVG: 483000 482.278 -180.922 109.2 -178.581 808.235 177.777 115.037 165.624 -1290.69 TIMING: 483000 CPU: 11018.8, 0.02278/step Wall: 11018.8, 0.02278/step, 34.9104 hours remaining, 176.097656 MB of memory 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 6404.7230 12256.2275 5016.9540 247.9646 -113441.9419 1143.3341 1.0345 0.0000 35413.2560 -52958.4482 310.2689 -88371.7042 -52774.2689 309.4196 -12392.0783 -16.5877 453997.6359 -1.1147 -0.0589 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 -7.52598 -12.5836 1.85576 0 0 -454.657 PRESSURE: 483100 -11729.3 -205.426 11.6054 -205.426 -11326.7 -112.434 19.1312 -135.394 -13088.6 GPRESSURE: 483100 376.931 -319.177 36.7504 -274.221 692.732 -53.3907 186.632 -197.354 -878.698 PRESSAVG: 483100 572.307 -129.064 115.891 -129.064 761.539 129.024 119.03 109.756 -1257.21 GPRESSAVG: 483100 566.533 -133.103 120.472 -130.131 759.969 124.153 117.069 111.276 -1256.46 ENERGY: 483100 6390.5522 12385.9114 5086.9700 254.0802 -113166.8088 1077.3599 2.0014 0.0000 35010.7472 -52959.1864 306.7424 -87969.9337 -52774.7975 309.6729 -12048.1849 63.6550 455490.6595 25.5451 23.3486 SMD 483200 -7.49814 -12.7295 2.03234 0 0 -516.348 PRESSURE: 483200 -11550.5 -47.4753 108.359 -47.4753 -11258.9 -231.654 119.665 -254.522 -13197.3 GPRESSURE: 483200 629.009 -152.626 313.12 -131.824 903.104 -59.4387 202.084 -108.229 -1161.5 PRESSAVG: 483200 530.087 -7.22017 50.1453 -7.22017 814.748 -54.717 58.8781 -77.9722 -1219.67 GPRESSAVG: 483200 528.313 -1.97842 58.4412 -10.9347 819.358 -46.4734 67.22 -79.1136 -1217.29 ENERGY: 483200 6448.3801 12204.2455 5076.6501 266.6780 -113239.1662 1092.3060 2.2461 0.0000 35241.2989 -52907.3614 308.7623 -88148.6604 -52719.1979 309.0202 -12002.2321 123.5377 456239.4205 41.7209 43.4593 SMD 483300 -7.12864 -12.9097 1.59279 0 0 -363.997 PRESSURE: 483300 -11571.4 -73.9589 159.891 -73.9589 -11507.8 -69.7641 169.744 -85.7595 -13545.7 GPRESSURE: 483300 505.344 -3.33747 143.601 43.367 637.164 -92.0766 191.879 -145.486 -1357.35 PRESSAVG: 483300 604.525 -159.533 28.3171 -159.533 757.87 82.964 41.6046 62.2494 -1385.17 GPRESSAVG: 483300 611.307 -160.064 28.1971 -169.726 755.393 78.7287 32.1552 64.0266 -1380.6 ENERGY: 483300 6499.1267 12284.9973 5047.0201 247.6528 -113244.6037 1156.5832 1.5499 0.0000 35025.9080 -52981.7656 306.8752 -88007.6737 -52801.9884 309.3579 -12208.2965 -71.6136 456446.6632 -7.5922 -4.6342 SMD 483400 -6.97484 -12.4691 1.77991 0 0 -429.348 PRESSURE: 483400 -11589.6 -293.2 229.047 -293.2 -11526.2 -61.8978 232.473 -68.9541 -13347.6 GPRESSURE: 483400 583.269 -249.554 127.753 -267.148 730.769 -92.9506 113.349 -108.254 -1351.8 PRESSAVG: 483400 559.851 -111.876 23.5719 -111.876 768.665 -2.15701 27.3097 -12.7989 -1358.06 GPRESSAVG: 483400 565.098 -113.895 18.3052 -101.289 762.744 -7.26507 23.5961 -15.8218 -1365.39 ENERGY: 483400 6343.2028 12289.5263 5061.7457 258.3041 -113460.3463 1135.8472 1.3936 0.0000 35259.6933 -53110.6334 308.9235 -88370.3267 -52925.2814 309.4396 -12154.4639 -12.5884 455431.9773 -9.8481 -12.5147 SMD 483500 -6.97387 -12.5115 1.9246 0 0 -479.96 PRESSURE: 483500 -11448 106.025 -63.5766 106.025 -11112.8 -23.7449 -53.4197 -13.7405 -13558.3 GPRESSURE: 483500 741.278 -24.1678 171.396 44.3177 928.7 127.448 -0.515688 134.558 -1499.53 PRESSAVG: 483500 515.281 -200.722 79.3818 -200.722 848.644 36.664 84.2089 35.832 -1336.98 GPRESSAVG: 483500 508.332 -202.086 76.3022 -197.583 857.82 34.1436 82.1709 38.887 -1330.95 ENERGY: 483500 6414.0636 12245.1538 5062.9647 272.5903 -113485.5802 1237.9093 1.2158 0.0000 35295.8986 -52955.7840 309.2407 -88251.6826 -52772.4839 309.2602 -12039.6702 56.8165 454998.3651 8.9806 11.7342 SMD 483600 -7.35379 -13.1961 1.95981 0 0 -492.539 PRESSURE: 483600 -11797.5 -290.246 175.325 -290.246 -11781.9 16.1347 185.948 14.6906 -13013.3 GPRESSURE: 483600 533.439 -188.245 75.4905 -371.665 519.521 -21.437 55.8524 163.099 -701.654 PRESSAVG: 483600 426.417 -164.808 97.124 -164.808 791.663 41.6974 109.369 47.2749 -1311.75 GPRESSAVG: 483600 429.828 -167.161 89.6766 -176.041 796.225 57.6862 119.667 45.4971 -1314.2 ENERGY: 483600 6381.7068 12068.0345 5128.1385 254.6969 -113381.2209 1232.9659 1.3132 0.0000 35251.5586 -53062.8065 308.8522 -88314.3652 -52879.7034 309.7304 -12197.5698 117.1021 455940.1830 -31.2225 -29.3820 SMD 483700 -7.29173 -13.0787 2.00975 0 0 -510.235 PRESSURE: 483700 -11874 -327.111 306.568 -327.111 -11547.5 352.466 314.257 346.755 -13502.1 GPRESSURE: 483700 400.319 -257.518 195.26 -140.139 972.479 88.5017 256.788 165.109 -1107.97 PRESSAVG: 483700 410.396 -180.142 206.026 -180.142 873.89 -14.7972 212.826 -15.9207 -1214.37 GPRESSAVG: 483700 410.07 -165.4 214.54 -176.673 852.869 -17.8734 200.786 -13.9062 -1205.69 ENERGY: 483700 6451.7631 12210.9923 5118.3659 250.8517 -113492.7138 1080.4260 1.4987 0.0000 35313.0036 -53065.8125 309.3906 -88378.8162 -52885.3244 309.9503 -12307.8821 88.2750 455716.8687 23.3040 19.0811 SMD 483800 -7.72997 -12.9786 1.82534 0 0 -446.521 PRESSURE: 483800 -11390.4 -220.392 421.273 -220.392 -10926 -65.7954 438.361 -68.4539 -13534.3 GPRESSURE: 483800 722.216 -218.949 323.311 -120.557 1116.72 -92.3508 465.636 -111.809 -1311.35 PRESSAVG: 483800 495.318 -215.866 173.689 -215.866 817.341 46.8267 185.465 41.6012 -1325.7 GPRESSAVG: 483800 484.636 -232.87 174.99 -207.503 825.845 42.8332 196.66 51.1128 -1328.62 ENERGY: 483800 6404.1537 12290.2950 5109.8475 267.4411 -113637.3843 1423.8569 1.5793 0.0000 35139.7651 -53000.4457 307.8728 -88140.2108 -52820.2481 309.9653 -11950.2420 175.8598 455497.1923 -4.3486 -6.0473 SMD 483900 -7.35519 -13.0729 1.54254 0 0 -348.625 PRESSURE: 483900 -11468.4 -358.343 303.218 -358.343 -10749.1 -121.789 321.627 -130.98 -13849 GPRESSURE: 483900 857.391 -323.516 61.967 -227.086 845.897 54.3622 22.7317 -82.2813 -1363.5 PRESSAVG: 483900 511.274 -99.4086 227.311 -99.4086 817.842 -90.9801 243.943 -97.7829 -1322.75 GPRESSAVG: 483900 533.737 -89.4568 228.083 -106.658 807.883 -81.5347 247.666 -107.247 -1330.23 ENERGY: 483900 6438.7694 12199.3247 5051.5960 240.5006 -113346.7219 1233.2475 2.2948 0.0000 35176.0242 -53004.9647 308.1904 -88180.9889 -52816.5378 308.4732 -12022.1589 113.2611 456347.4536 2.1222 3.7960 SMD 484000 -6.99932 -12.7724 1.36712 0 0 -288.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 484000 -12327.7 -298.352 -234.159 -298.352 -11173.8 -333.253 -217.16 -346.79 -13244.2 GPRESSURE: 484000 150.475 -109.029 -205.867 -79.6117 575.47 -213.743 -239.679 -300.924 -1153.65 PRESSAVG: 484000 570.464 -51.7801 111.12 -51.7801 754.95 -115.075 131.279 -125.295 -1272.89 GPRESSAVG: 484000 564.946 -58.9763 107.258 -52.4831 764.995 -131.609 127.424 -120.853 -1274.18 TIMING: 484000 CPU: 11041.6, 0.0227554/step Wall: 11041.6, 0.0227554/step, 34.8663 hours remaining, 176.097656 MB of memory 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 6356.4865 12242.5185 5037.9945 246.0519 -113449.2729 1239.7449 2.2975 0.0000 35375.4430 -52948.7361 309.9376 -88324.1791 -52766.8494 309.3032 -12248.5702 -142.5683 456297.9357 17.5081 18.5877 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 -7.0546 -12.987 1.22865 0 0 -240.277 PRESSURE: 484100 -11429.7 -293.477 -233.531 -293.477 -10842.7 80.5461 -216.079 63.314 -12764.2 GPRESSURE: 484100 871.922 -167.276 -100.753 -169.598 1003.43 -182.326 -133.774 -61.6555 -736.578 PRESSAVG: 484100 432.834 -207.956 149.63 -207.956 660.653 -90.9851 166.974 -106.673 -1139.12 GPRESSAVG: 484100 427.207 -215.978 151.704 -193.657 659.589 -75.6335 170.919 -106.994 -1128.51 ENERGY: 484100 6411.4667 12236.3064 5059.6062 241.6570 -113270.2827 1174.9148 1.7827 0.0000 35163.7475 -52980.8014 308.0829 -88144.5489 -52797.0135 309.6839 -11678.8838 379.5917 456679.0305 -15.2101 -13.9039 SMD 484200 -6.97902 -12.8713 1.37037 0 0 -289.855 PRESSURE: 484200 -11670.8 -425.3 151.333 -425.3 -11641 -153.872 164.358 -154.721 -13419.2 GPRESSURE: 484200 779.102 -75.6979 345.488 -169.411 373.653 -186.98 161.828 -174.545 -1473.84 PRESSAVG: 484200 683.795 -193.65 39.5542 -193.65 665.812 -23.5087 53.19 -30.7013 -1344.97 GPRESSAVG: 484200 683.729 -175.273 36.4146 -211.072 670.703 -23.5565 49.157 -38.6795 -1357.35 ENERGY: 484200 6358.8767 12157.2876 5074.4383 250.7290 -113633.4520 1292.5036 1.0714 0.0000 35409.3379 -53089.2076 310.2346 -88498.5455 -52898.8769 308.5457 -12243.6843 -107.0281 456584.4821 1.5446 -0.9738 LDB: ============= START OF LOAD BALANCING ============== 11054.8 LDB: ============== END OF LOAD BALANCING =============== 11054.8 SMD 484300 -7.00139 -12.7247 1.4413 0 0 -314.844 PRESSURE: 484300 -12125.2 -601.325 316.922 -601.325 -12004.2 126.438 329.657 120.033 -13620 GPRESSURE: 484300 232.374 -274.244 228.477 -223.326 259.305 70.9438 165.255 164.649 -1496.3 PRESSAVG: 484300 572.778 -281.102 61.4047 -281.102 619.685 2.07688 74.4186 -4.66464 -1236.72 GPRESSAVG: 484300 568.25 -280.76 58.7198 -270.993 625.442 -0.388397 74.8434 2.15654 -1228.61 ENERGY: 484300 6344.1597 12309.5263 5066.7396 258.1049 -113290.3793 1114.4367 1.6322 0.0000 35073.5766 -53122.2031 307.2929 -88195.7797 -52937.3876 308.9402 -12583.1529 -334.8744 456130.7079 -14.7511 -11.6402 LDB: ============= START OF LOAD BALANCING ============== 11057.1 LDB: TIME 11057.1 LOAD: AVG 1.56311 MAX 1.64024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28343 LDB: TIME 11057.1 LOAD: AVG 1.56311 MAX 1.64024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28343 LDB: ============== END OF LOAD BALANCING =============== 11057.1 SMD 484400 -6.97221 -12.8752 1.5581 0 0 -355.766 PRESSURE: 484400 -11880.2 -407.973 -28.2639 -407.973 -11501.1 7.74574 -22.1583 3.8522 -13932.8 GPRESSURE: 484400 572.439 -200.941 113.349 -266.243 789.87 31.0087 -26.5047 -34.514 -1263.32 PRESSAVG: 484400 564.568 -205.255 78.7617 -205.255 739.258 -138.002 91.1521 -145.604 -1291.96 GPRESSAVG: 484400 563.67 -204.769 82.1475 -212.799 730.231 -137.933 88.016 -146.787 -1282.43 ENERGY: 484400 6436.7872 12064.4570 5019.0386 247.8405 -113600.3231 1320.9788 1.5272 0.0000 35330.4525 -53179.2413 309.5435 -88509.6938 -52992.5238 309.0927 -12438.0254 32.9968 454627.3794 3.9551 3.8245 SMD 484500 -7.47765 -12.5331 1.81428 0 0 -445.11 PRESSURE: 484500 -11550.4 -142.357 61.9256 -142.357 -10905.8 -51.3584 75.3834 -58.7456 -13657.7 GPRESSURE: 484500 507.918 -94.0378 -78.9151 -53.0019 872.321 58.549 109.267 -161.747 -1204.79 PRESSAVG: 484500 505.951 -148.65 59.125 -148.65 784.686 -141.69 69.5918 -147.006 -1362.27 GPRESSAVG: 484500 511.994 -154.964 62.6837 -152.151 775.155 -141.269 72.4871 -149.441 -1369.84 ENERGY: 484500 6288.0148 12320.3066 5005.7792 243.3746 -113545.9745 1248.8526 2.3029 0.0000 35079.0320 -53358.3118 307.3407 -88437.3437 -53172.3625 308.1714 -12037.9668 58.4820 454028.0119 -23.8772 -27.5631 SMD 484600 -7.09256 -12.6334 1.31965 0 0 -273.626 PRESSURE: 484600 -11683.4 -668.472 40.7227 -668.472 -11070.6 -583.434 59.2912 -590.583 -13288 GPRESSURE: 484600 430.415 -435.238 98.7555 -468.359 923.296 -243.927 51.5031 -273.465 -1135.84 PRESSAVG: 484600 555.775 -242.082 28.5051 -242.082 724.487 -23.2172 45.8735 -31.5577 -1240 GPRESSAVG: 484600 556.707 -234.775 27.0602 -236.49 736.906 -20.669 35.8941 -37.7839 -1245.07 ENERGY: 484600 6403.6172 12232.9060 5042.4700 245.3346 -113675.6201 1318.1008 3.0847 0.0000 35096.0682 -53334.0387 307.4899 -88430.1069 -53147.3486 307.6968 -12014.0265 72.6239 453443.8494 13.4214 16.1812 SMD 484700 -6.78837 -12.6627 1.41615 0 0 -307.497 PRESSURE: 484700 -11806.2 -100.55 57.2186 -100.55 -11645.7 -348.639 74.7673 -352.137 -13592.4 GPRESSURE: 484700 334.831 -63.8225 92.7615 -126.092 687.856 -142.1 72.1048 -163.181 -1334.92 PRESSAVG: 484700 554.454 -186.105 36.2499 -186.105 810.451 -209.692 60.6217 -220.103 -1281.09 GPRESSAVG: 484700 554.413 -182.152 34.586 -190.405 817.947 -214.21 57.4118 -212.485 -1282.56 ENERGY: 484700 6327.7850 12106.3796 5012.7272 262.4104 -113406.7662 1172.3322 2.3474 0.0000 35141.1961 -53381.5883 307.8853 -88522.7844 -53195.4602 307.6485 -12348.1134 -104.0791 454069.0311 27.9390 29.9322 SMD 484800 -7.18439 -12.8627 1.28824 0 0 -263.408 PRESSURE: 484800 -12011.9 -545.934 -95.0811 -545.934 -11086.2 126.837 -86.8441 122.178 -13689.7 GPRESSURE: 484800 249.528 -348.954 66.6814 -424.144 1094.56 117.849 146.262 93.7106 -1287.27 PRESSAVG: 484800 487.783 -182.973 -14.6417 -182.973 767.23 17.7214 -4.82903 11.165 -1190.71 GPRESSAVG: 484800 483.944 -194.466 -12.2776 -176.009 764.832 15.1233 -2.60687 9.17486 -1195.12 ENERGY: 484800 6413.2214 12282.4618 5056.7717 274.3702 -113374.6033 1020.5744 1.7598 0.0000 35042.8045 -53282.6396 307.0233 -88325.4441 -53103.7035 308.1662 -12262.5851 18.9387 453436.7168 21.4333 17.8851 SMD 484900 -7.00151 -13.0381 1.3232 0 0 -275.902 PRESSURE: 484900 -12074.7 -31.257 47.4194 -31.257 -11977.8 13.7682 61.3572 0.117423 -13870.6 GPRESSURE: 484900 386.486 106.522 218.311 40.9397 250.507 -35.8302 84.6016 -59.0591 -1719.06 PRESSAVG: 484900 379.948 -125.138 66.94 -125.138 955.341 -132.909 77.1822 -142.3 -1334.17 GPRESSAVG: 484900 384.955 -126.26 56.5951 -127.366 946.455 -126.237 80.651 -153.645 -1329.44 ENERGY: 484900 6412.1977 12283.9667 5047.1878 254.8476 -113173.1704 839.8386 3.4679 0.0000 35099.5638 -53232.1003 307.5205 -88331.6641 -53049.4092 308.1508 -12641.0151 -360.6881 454139.7038 0.3737 0.6571 SMD 485000 -6.90259 -12.9024 1.42174 0 0 -310.48 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 485000 -12002.3 -395.064 -176.741 -395.064 -10850.9 -91.6236 -162.977 -108.689 -13104.1 GPRESSURE: 485000 357.452 -229.796 -136.024 -129.641 1214.56 -129.724 -113.538 -80.4425 -909.332 PRESSAVG: 485000 341.248 -248.693 -5.5058 -248.693 915.75 -58.882 13.1306 -74.5308 -1292.32 GPRESSAVG: 485000 342.525 -237.742 -13.1424 -249.895 916.205 -62.6874 24.3986 -69.1798 -1298.61 TIMING: 485000 CPU: 11064.4, 0.0228219/step Wall: 11064.4, 0.0228219/step, 34.9618 hours remaining, 176.097656 MB of memory 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 6359.9339 12284.2946 5102.8627 266.3815 -113311.5491 1203.0210 2.9497 0.0000 34864.2447 -53227.8610 305.4588 -88092.1057 -53041.9388 307.7644 -11985.7511 220.8937 454087.1472 -11.7742 -13.2943 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 -7.09557 -13.0731 1.48943 0 0 -334.343 PRESSURE: 485100 -11945.6 -134.851 84.0534 -134.851 -11188.6 241.436 93.3079 220.1 -13615 GPRESSURE: 485100 542.877 9.98947 -11.5433 2.11916 891.971 141.738 -122.86 214.494 -1303.95 PRESSAVG: 485100 327.982 -175.481 -10.5131 -175.481 1008.17 -24.5942 1.40235 -47.2262 -1312.47 GPRESSAVG: 485100 331.202 -169.534 -0.615019 -168.262 1013.58 -24.5731 0.506511 -47.8523 -1306.14 ENERGY: 485100 6282.6439 12265.5390 5066.0836 258.9742 -113404.1666 1124.7590 3.3603 0.0000 35270.0922 -53132.7144 309.0146 -88402.8066 -52944.6969 308.5586 -12249.7124 43.6331 454120.3076 7.8954 12.8822 SMD 485200 -6.84845 -12.8539 1.49298 0 0 -335.926 PRESSURE: 485200 -12208.2 -227.801 -23.2272 -227.801 -11118.8 -229.453 -14.7517 -248.457 -13335.6 GPRESSURE: 485200 248.079 -325.847 -94.7472 -193.767 801.232 -258.267 -52.6203 -245.67 -1408.41 PRESSAVG: 485200 403.385 -121.154 83.8806 -121.154 932.818 -42.6444 91.9906 -63.7583 -1334.18 GPRESSAVG: 485200 400.648 -134.552 95.9821 -134.512 925.204 -48.2504 78.0469 -53.3664 -1341.89 ENERGY: 485200 6387.1059 12225.5050 5054.1960 238.7195 -113529.3973 1197.8293 2.3002 0.0000 35311.3385 -53112.4030 309.3760 -88423.7416 -52926.5391 309.3790 -12220.8742 -119.7000 454445.5776 0.6759 -5.3446 SMD 485300 -6.78502 -12.3922 1.38921 0 0 -300.221 PRESSURE: 485300 -11362.3 42.004 215.213 42.004 -10213.4 -192.407 225.326 -205.264 -12776.1 GPRESSURE: 485300 847.878 89.3218 63.6452 22.4205 1480.5 -68.0794 129.705 -141.966 -574.874 PRESSAVG: 485300 473.738 -125.875 40.4663 -125.875 844.396 26.3655 49.7393 9.5418 -1328.26 GPRESSAVG: 485300 467.42 -125.904 32.8182 -118.503 848.72 29.2709 58.0335 3.99401 -1318.53 ENERGY: 485300 6395.1590 12242.8421 5089.4981 260.6240 -113359.5589 1133.4328 1.0458 0.0000 35118.7112 -53118.2460 307.6883 -88236.9571 -52937.4316 308.3364 -11450.6220 584.5011 454946.6232 -3.3751 -0.7965 SMD 485400 -6.84563 -12.8585 1.24263 0 0 -249.65 PRESSURE: 485400 -12520.5 -59.2534 -349.212 -59.2534 -11399.4 -77.2903 -345.868 -78.4295 -13737 GPRESSURE: 485400 23.0748 9.48838 -280.362 191.898 437.283 -109.164 -138.701 36.2952 -1533.43 PRESSAVG: 485400 327.247 -113.36 -56.7628 -113.36 895.498 -59.1238 -49.4042 -66.5241 -1237.98 GPRESSAVG: 485400 329.349 -106.993 -57.8263 -115.381 899.919 -58.1514 -60.6665 -62.7643 -1238.62 ENERGY: 485400 6455.2056 12165.8449 5020.4712 258.5072 -113364.8428 1107.0964 0.8110 0.0000 35262.5917 -53094.3150 308.9489 -88356.9067 -52913.3191 309.0178 -12552.3130 -357.6914 454578.7530 -5.0779 -3.1192 SMD 485500 -7.19432 -13.0728 1.01391 0 0 -170.54 PRESSURE: 485500 -11902.5 -561.922 -252.868 -561.922 -11547.1 256.028 -245.942 259.465 -13808.9 GPRESSURE: 485500 399.374 -234.69 -142.799 -300.751 607.483 142.88 -151.785 158.402 -1675.96 PRESSAVG: 485500 468.821 -124.091 -25.1435 -124.091 918.921 22.4256 -21.9808 24.5366 -1351.11 GPRESSAVG: 485500 478.309 -128.065 -30.9424 -121.914 909.87 27.6141 -17.0909 19.8966 -1353.42 ENERGY: 485500 6343.2807 12358.6997 5044.8935 264.3929 -113290.8057 858.0840 1.0537 0.0000 35266.0137 -53154.3875 308.9789 -88420.4012 -52968.9545 309.1216 -12419.4940 -223.0329 454822.6307 12.2104 11.5858 SMD 485600 -6.93857 -12.9498 1.29864 0 0 -269.799 PRESSURE: 485600 -12107.5 -551.241 -386.581 -551.241 -11307.1 234.853 -379.541 237.351 -13686.5 GPRESSURE: 485600 311.736 -203.931 -155.447 -310.973 988.501 263.457 -326.497 198.019 -1555.64 PRESSAVG: 485600 533.416 -82.1424 -137.517 -82.1424 819.621 32.5843 -130.227 31.289 -1302.48 GPRESSAVG: 485600 530.902 -81.7217 -130.014 -73.4283 823.289 29.8183 -126.002 29.447 -1307.06 ENERGY: 485600 6375.5035 12327.9394 5025.7885 252.6828 -113360.1702 1088.9073 2.7154 0.0000 35095.5825 -53191.0508 307.4857 -88286.6332 -53011.0344 308.9844 -12367.0379 -85.1354 454724.1375 16.8523 15.7117 SMD 485700 -6.80908 -12.9781 1.22518 0 0 -244.627 PRESSURE: 485700 -11600.1 -328.216 -56.4903 -328.216 -11894.9 55.5888 -36.0238 51.023 -12916.5 GPRESSURE: 485700 573.096 -128.847 -212.602 -289.591 544.111 10.2545 -179.652 25.1285 -1028.77 PRESSAVG: 485700 493.59 -170.253 16.6821 -170.253 713.039 18.2455 30.7152 19.9049 -1270.04 GPRESSAVG: 485700 485.702 -177.092 12.5472 -176.371 712.987 10.893 25.3314 25.0488 -1268.82 ENERGY: 485700 6499.8009 12301.3670 5063.5473 248.1645 -113119.2061 911.7953 2.9143 0.0000 34971.5534 -53120.0634 306.3990 -88091.6168 -52940.1372 308.8997 -12137.1812 29.4802 455137.3035 -21.1370 -23.3765 SMD 485800 -7.37585 -12.9436 1.11119 0 0 -205.377 PRESSURE: 485800 -11507 186.813 173.512 186.813 -11969.4 -33.1256 187.589 -29.2541 -13361.5 GPRESSURE: 485800 529.441 116.115 -121.413 134.293 159.503 155.486 100.691 109.369 -1278.01 PRESSAVG: 485800 465.065 -135.861 84.4388 -135.861 769.889 3.20308 100.771 6.18028 -1196.99 GPRESSAVG: 485800 465.358 -131.161 85.9998 -143.697 776.316 8.93917 108.186 2.97688 -1205.67 ENERGY: 485800 6389.1077 12320.1043 5037.4528 244.9650 -113463.7966 1123.2849 3.9966 0.0000 35202.2796 -53142.6057 308.4205 -88344.8853 -52951.9463 308.8307 -12279.3104 -196.3541 455252.5919 12.6539 12.0008 SMD 485900 -7.35642 -13.007 0.985735 0 0 -162.141 PRESSURE: 485900 -11549.9 -575.516 -29.7368 -575.516 -11032.7 128.685 -27.7398 138.709 -12933.9 GPRESSURE: 485900 340.622 -555.083 249.133 -463.698 746.057 -52.9525 33.4292 140.557 -917.282 PRESSAVG: 485900 490.157 -112.849 104.57 -112.849 749.012 2.19414 113.091 9.53559 -1209.25 GPRESSAVG: 485900 489.642 -119.332 99.2862 -99.873 748.937 -5.22769 114.788 16.2489 -1204.64 ENERGY: 485900 6376.6379 12255.1898 5118.6473 237.7557 -113361.0997 1071.7126 1.3172 0.0000 35262.3914 -53037.4478 308.9471 -88299.8392 -52856.0948 309.6724 -11838.8275 56.4655 455029.8519 9.9740 11.3136 SMD 486000 -7.0493 -12.9907 1.39911 0 0 -306.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 486000 -11144.8 28.4325 -48.568 28.4325 -10743.5 125.508 -40.6526 132.188 -12842.7 GPRESSURE: 486000 987.196 -121.576 252.152 -166.85 1216.12 99.1144 16.5128 142.475 -869.044 PRESSAVG: 486000 553.398 -156.515 68.5459 -156.515 714.027 -45.2463 75.7562 -35.7696 -1261.75 GPRESSAVG: 486000 562.867 -145.124 69.2969 -176.366 709.728 -47.3904 70.1024 -43.6456 -1254.49 TIMING: 486000 CPU: 11087.2, 0.022777/step Wall: 11087.2, 0.022777/step, 34.8867 hours remaining, 176.097656 MB of memory 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 6376.2108 12344.6831 5052.7505 256.2444 -113534.8351 1299.9158 2.2580 0.0000 35291.7888 -52910.9837 309.2047 -88202.7725 -52715.6130 309.8269 -11577.0124 444.7559 453961.0240 1.8904 6.0339 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 -6.93501 -13.1585 1.15653 0 0 -222.171 PRESSURE: 486100 -12067.3 -25.9395 -116.722 -25.9395 -11367.7 -203.343 -98.4215 -207.97 -13873.7 GPRESSURE: 486100 230.975 -271.653 -215.929 40.5427 757.653 -53.0242 -4.58141 -207.35 -1565.81 PRESSAVG: 486100 443.942 -121.544 -81.2515 -121.544 775.617 -74.4906 -69.332 -71.4264 -1265.52 GPRESSAVG: 486100 439.566 -126.502 -69.7711 -116.659 781.743 -59.6327 -77.2948 -70.1353 -1270.41 ENERGY: 486100 6350.9717 12316.0622 5059.8310 244.1124 -113462.1689 1101.1132 0.7430 0.0000 35501.0731 -52888.2622 311.0383 -88389.3353 -52693.6255 310.3592 -12436.2378 -192.3936 453464.0740 -15.3195 -16.3655 SMD 486200 -7.43899 -12.896 1.30779 0 0 -275.063 PRESSURE: 486200 -11667.9 -422.705 235.512 -422.705 -11601.4 -186.107 248.513 -182.193 -13655.8 GPRESSURE: 486200 670.063 -362.771 128.882 -435.154 775.349 -119.005 159.917 -116.082 -1238.85 PRESSAVG: 486200 643.429 -154.823 47.704 -154.823 851.573 -30.5896 59.8209 -26.7072 -1418.65 GPRESSAVG: 486200 641.179 -148.346 39.0689 -151.476 847.314 -41.9694 61.8541 -30.5186 -1410.28 ENERGY: 486200 6409.2087 12461.4091 5016.0008 240.2965 -113852.6127 1307.0155 1.6835 0.0000 35506.8125 -52910.1861 311.0886 -88416.9986 -52724.5414 311.3003 -12308.3553 68.8531 453958.8091 25.4498 26.0719 SMD 486300 -6.77062 -12.8354 1.222 0 0 -245.61 PRESSURE: 486300 -11929.5 93.4723 -213.104 93.4723 -11509.5 -340.968 -197.3 -344.98 -13846.1 GPRESSURE: 486300 577.89 107.218 -81.229 -115.8 828.937 -284.652 -157.471 -158.787 -1442.19 PRESSAVG: 486300 616.415 -62.6707 3.83228 -62.6707 714.905 28.4644 16.3757 28.1327 -1353.25 GPRESSAVG: 486300 620.471 -69.3509 6.25097 -60.8708 710.532 26.4864 26.041 37.5179 -1353.25 ENERGY: 486300 6393.2574 12383.6855 5062.0976 259.0327 -113460.6713 1014.4734 1.8674 0.0000 35327.7657 -53018.4915 309.5199 -88346.2572 -52833.0418 310.3479 -12428.3665 -11.7883 454444.0628 -7.3108 -7.4163 SMD 486400 -7.201 -12.7618 1.69034 0 0 -408.656 PRESSURE: 486400 -11977 -127.617 -163.391 -127.617 -11384.5 -190.573 -154.058 -189.142 -13802.1 GPRESSURE: 486400 124.551 -53.1132 86.1201 -77.6774 802.426 -90.2788 -36.8753 -56.3692 -1632.98 PRESSAVG: 486400 509.303 -96.914 29.9415 -96.914 882.891 -4.85658 41.2437 -3.71118 -1385.91 GPRESSAVG: 486400 504.778 -107.959 37.8353 -87.3274 882.714 5.36381 37.4131 -8.25332 -1387.94 ENERGY: 486400 6400.3087 12295.6817 5066.4724 237.7341 -113471.5026 1095.6553 1.5231 0.0000 35421.7943 -52952.3328 310.3437 -88374.1271 -52759.6269 310.7220 -12387.8560 -235.3344 454631.3945 2.0944 -0.1508 SMD 486500 -7.14617 -12.7002 1.68553 0 0 -407.333 PRESSURE: 486500 -11373.8 48.4052 -74.6318 48.4052 -10974.4 -33.5253 -71.3619 -35.7886 -12913.5 GPRESSURE: 486500 1148.31 -119.985 -27.9741 -119.553 1037.63 41.6612 5.62273 145.893 -620.067 PRESSAVG: 486500 452.523 -107.924 37.8034 -107.924 899.471 -21.1158 44.6526 -21.9846 -1365.22 GPRESSAVG: 486500 451.633 -96.8627 33.2967 -119.298 900.028 -16.2042 53.0046 -23.025 -1367.85 ENERGY: 486500 6327.6199 12393.5576 5063.5498 240.7869 -113904.5548 1575.0765 1.7791 0.0000 35420.9669 -52881.2180 310.3365 -88302.1850 -52696.1554 310.2237 -11753.9129 521.9588 452898.1426 -4.4095 -5.3958 SMD 486600 -6.71754 -12.7802 2.18031 0 0 -579.563 PRESSURE: 486600 -12201 90.3186 130.421 90.3186 -11412.5 -14.635 147.042 -23.1169 -13790.8 GPRESSURE: 486600 293.289 -167.103 19.9987 -120.376 696.168 -56.4792 97.0393 70.405 -1711.33 PRESSAVG: 486600 624.192 -115.599 -5.55424 -115.599 847.388 43.3801 3.36622 36.2673 -1437.69 GPRESSAVG: 486600 629.065 -117.961 -8.56905 -115.253 854.267 35.3888 1.9796 35.1371 -1433.15 ENERGY: 486600 6446.2149 12356.8534 5062.3923 231.9406 -113373.7030 1079.4481 2.7054 0.0000 35329.8827 -52864.2657 309.5385 -88194.1484 -52684.7407 310.6534 -12468.0846 -240.6258 454281.1750 11.2969 16.7271 SMD 486700 -7.40186 -12.8178 1.68368 0 0 -407.383 PRESSURE: 486700 -12193.7 201.313 247.106 201.313 -11724.1 0.155899 252.964 6.34044 -13603.5 GPRESSURE: 486700 247.327 288.527 252.675 113.424 607.87 -0.91444 260.643 171.988 -1307.9 PRESSAVG: 486700 638.496 -150.293 173.548 -150.293 836.289 66.4375 183.82 64.6853 -1371.88 GPRESSAVG: 486700 627.32 -137.089 166.971 -147.585 832.923 58.4605 180.722 72.646 -1373.32 ENERGY: 486700 6479.2920 12364.8448 5095.1703 229.1388 -113582.2013 1161.5459 0.8090 0.0000 35438.4184 -52812.9821 310.4894 -88251.4005 -52631.6554 310.8672 -12507.1043 -150.9011 453326.6543 34.3000 28.9754 SMD 486800 -6.81068 -12.4778 1.83655 0 0 -460.836 PRESSURE: 486800 -11692.7 96.8 309.301 96.8 -11339.1 -119.479 319.054 -121.04 -13527.7 GPRESSURE: 486800 872.341 80.4311 434.443 66.4655 1012.26 -86.3704 280.675 -25.1178 -1243.43 PRESSAVG: 486800 618.049 -36.1479 122.685 -36.1479 738.361 81.4774 129.642 82.1029 -1385.99 GPRESSAVG: 486800 621.129 -45.5132 132.87 -40.4309 740.217 89.9606 132.095 77.4997 -1383.72 ENERGY: 486800 6438.2544 12381.4466 5045.6399 240.0343 -113787.0072 1312.5985 1.8344 0.0000 35507.7561 -52859.4431 311.0969 -88367.1992 -52674.0787 311.1976 -12186.4725 213.7225 452458.1880 -9.8600 -7.4569 SMD 486900 -6.88124 -12.6721 1.88715 0 0 -478.763 PRESSURE: 486900 -11748.2 -96.6536 186.222 -96.6536 -12178.9 239.863 195.881 241.376 -13981.7 GPRESSURE: 486900 447.601 -163.117 216.387 -40.9325 206.416 285.089 91.1423 109.933 -2036.23 PRESSAVG: 486900 650.053 -34.9317 119.108 -34.9317 812.597 132.498 130.872 132.837 -1366.91 GPRESSAVG: 486900 653.076 -36.4902 112.368 -31.0589 809.906 135.025 135.355 135.401 -1370.8 ENERGY: 486900 6413.5638 12295.9776 5025.5335 234.7563 -113299.7072 971.6660 2.3709 0.0000 35545.5781 -52810.2611 311.4282 -88355.8391 -52619.7502 311.3965 -12636.2959 -460.7369 453659.8642 31.9120 30.7274 SMD 487000 -7.11037 -13.0236 1.35439 0 0 -294.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 487000 -11849.4 -27.2913 44.2943 -27.2913 -11456.5 74.6806 61.0446 72.6176 -13370.3 GPRESSURE: 487000 462.723 -12.7923 -0.923592 -212.531 860.791 -4.14644 41.5432 -9.52779 -1286.46 PRESSAVG: 487000 664.184 23.7925 178.483 23.7925 819.485 119.602 194.606 119.13 -1394.93 GPRESSAVG: 487000 664.496 26.4723 178.147 24.2619 819.97 116.812 198.081 112.521 -1402.09 TIMING: 487000 CPU: 11109.9, 0.022788/step Wall: 11109.9, 0.022788/step, 34.8972 hours remaining, 176.097656 MB of memory 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 6406.9281 12121.0063 5011.4414 242.0450 -113153.5832 1063.4012 1.5842 0.0000 35428.8315 -52878.3455 310.4054 -88307.1770 -52684.4022 310.1279 -12225.4057 12.3513 454145.9514 29.5782 27.4600 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 -6.98776 -12.9728 1.65383 0 0 -398.403 PRESSURE: 487100 -11554.6 -115.616 52.0407 -115.616 -11208.5 130.815 70.114 133.025 -13451.5 GPRESSURE: 487100 523.981 -215.134 45.0215 -201.021 1124.46 -4.94471 34.9091 82.4573 -1170.17 PRESSAVG: 487100 569.351 14.1325 125.522 14.1325 798.196 45.2356 146.209 47.6694 -1336.05 GPRESSAVG: 487100 568.434 5.83092 134.117 18.5045 801.585 38.7552 138.157 58.0412 -1331.73 ENERGY: 487100 6368.3992 12261.3840 5056.1928 259.7509 -113607.0938 1240.1035 1.5505 0.0000 35508.5979 -52911.1151 311.1043 -88419.7130 -52724.8365 309.9826 -12071.5391 159.4210 452561.0710 10.4985 12.7626 SMD 487200 -7.03254 -13.1192 1.54374 0 0 -360.505 PRESSURE: 487200 -11791.1 74.3221 206.56 74.3221 -11912.4 -13.8114 224.711 -24.6926 -13740.1 GPRESSURE: 487200 491.226 59.4904 196.851 48.6065 291.552 19.8942 202.306 14.0715 -1625.57 PRESSAVG: 487200 677.86 16.3507 21.9221 16.3507 862.356 -1.03024 41.6706 -9.30615 -1560.33 GPRESSAVG: 487200 680.522 31.1388 20.5832 5.00244 859.099 -0.150846 56.4971 -7.6833 -1550.23 ENERGY: 487200 6350.6617 12139.0433 5070.9718 243.6678 -113110.3316 918.7605 1.4462 0.0000 35451.3457 -52934.4344 310.6026 -88385.7802 -52742.3583 310.2558 -12481.1916 -280.9307 453943.4959 -6.7057 -3.5375 SMD 487300 -6.93909 -12.8943 1.22209 0 0 -249.115 PRESSURE: 487300 -11176.9 9.29154 433.316 9.29154 -11494 -28.0755 448.136 -26.0559 -13647.2 GPRESSURE: 487300 995.42 -120.332 366.972 -362.92 890.388 65.97 443.413 59.5143 -1276.83 PRESSAVG: 487300 622.693 31.9774 140.333 31.9774 835.792 -28.3175 158.464 -35.1018 -1382.94 GPRESSAVG: 487300 631.59 18.1351 143.661 36.4088 826.3 -24.8629 146.906 -39.0788 -1395.91 ENERGY: 487300 6338.6946 12244.8700 4997.1354 233.9971 -113342.3271 1166.5613 2.5180 0.0000 35398.3620 -52960.1887 310.1384 -88358.5507 -52773.3766 310.2166 -12106.0361 202.9935 454079.3488 25.1833 20.6608 SMD 487400 -6.87342 -12.6919 1.36659 0 0 -299.658 PRESSURE: 487400 -12004.6 -150.245 -186.043 -150.245 -11645.7 -126.106 -171.689 -118.316 -14092.3 GPRESSURE: 487400 404.713 -161.325 -301.904 -173.368 680.565 54.1582 -259.002 46.3736 -1679.22 PRESSAVG: 487400 685.489 -83.6851 88.8556 -83.6851 747.454 -93.0421 103.36 -83.4476 -1474.3 GPRESSAVG: 487400 683.055 -86.3565 79.9964 -86.006 758.454 -83.139 97.6925 -90.7808 -1473.9 ENERGY: 487400 6374.9486 12364.3418 5035.2724 231.4873 -113211.0960 1036.4551 1.8966 0.0000 35216.7073 -52949.9868 308.5469 -88166.6941 -52759.4681 309.3579 -12580.8553 -197.9798 454547.2677 -13.7843 -10.7974 SMD 487500 -6.84743 -12.8391 1.53397 0 0 -358.153 PRESSURE: 487500 -12115 -42.9915 154.478 -42.9915 -11116.2 -21.6068 174.366 -14.7564 -13385.8 GPRESSURE: 487500 242.428 7.63036 -11.003 2.21456 903.482 23.5534 240.282 59.6533 -1242.87 PRESSAVG: 487500 610.789 37.1823 93.6633 37.1823 738.25 8.35987 111.076 13.2523 -1414.94 GPRESSAVG: 487500 606.844 50.242 107.879 39.7329 735.177 -1.66774 102.1 10.9027 -1418.82 ENERGY: 487500 6352.1121 12263.6719 5049.2454 240.7067 -113246.2937 1002.6884 4.0290 0.0000 35349.6741 -52984.1661 309.7119 -88333.8402 -52795.9613 309.8637 -12205.6439 -32.3214 454421.4723 -21.9663 -25.5982 SMD 487600 -6.94178 -12.832 1.33019 0 0 -287.708 PRESSURE: 487600 -11899.6 340.08 87.1544 340.08 -11585.8 -174.73 100.554 -173.251 -13646.2 GPRESSURE: 487600 489.568 208.584 49.8459 -29.6579 872.099 -118.142 207.74 -162.844 -1276.93 PRESSAVG: 487600 377.756 91.5181 87.839 91.5181 810.284 -113.29 104.996 -110.636 -1312.11 GPRESSAVG: 487600 369.743 80.959 75.3657 92.1809 817.714 -112.127 121.873 -106.517 -1317.43 ENERGY: 487600 6460.1930 12203.6638 5021.4430 254.5962 -113381.1521 1098.8327 2.0656 0.0000 35455.1023 -52885.2555 310.6356 -88340.3578 -52698.7123 309.7563 -12377.1832 28.2467 454073.8347 -41.3560 -43.3229 SMD 487700 -7.04486 -12.8818 1.51781 0 0 -353.235 PRESSURE: 487700 -12010 125.937 127.925 125.937 -11179.6 35.9328 137.645 42.3424 -13507.9 GPRESSURE: 487700 534.163 -234.447 85.2586 -115.195 771.254 -23.0698 236.234 -34.3823 -1263.73 PRESSAVG: 487700 554.143 -9.75738 117.567 -9.75738 856.05 2.05885 128.396 6.25071 -1359.23 GPRESSAVG: 487700 564.683 -1.62184 117.852 -14.7935 840.924 -2.0401 124.602 10.5292 -1345.51 ENERGY: 487700 6320.6068 12252.7369 5084.5259 246.8320 -113267.9713 994.1088 1.2230 0.0000 35490.4684 -52877.4695 310.9454 -88367.9379 -52692.4099 310.6444 -12232.4893 13.8961 453659.6741 16.9873 20.0314 SMD 487800 -7.26773 -12.5165 1.73152 0 0 -427.825 PRESSURE: 487800 -11397.1 32.7307 252.893 32.7307 -11114.2 -31.788 263.92 -19.8479 -13110 GPRESSURE: 487800 598.606 -196.772 15.0616 -33.2651 858.966 -14.9249 163.528 34.1132 -1110.9 PRESSAVG: 487800 560.002 32.5282 130.254 32.5282 714.708 29.6609 141.75 39.9088 -1274.18 GPRESSAVG: 487800 560.799 38.2685 129.193 40.6938 708.569 26.3519 138.915 38.0366 -1274.44 ENERGY: 487800 6391.1596 12084.2852 5118.9191 256.7052 -113552.7252 1124.0219 2.1714 0.0000 35546.5759 -53028.8867 311.4370 -88575.4626 -52839.5041 310.1738 -11873.7636 115.5587 453783.3886 0.1767 -1.6893 SMD 487900 -7.06715 -12.7915 1.4803 0 0 -340.899 PRESSURE: 487900 -11481 -40.3933 398.455 -40.3933 -11279.1 158.48 404.467 180.455 -12951.9 GPRESSURE: 487900 499.905 -24.4998 325.907 -54.3498 625.802 158.094 271.719 173.598 -1106.47 PRESSAVG: 487900 529.302 87.2113 150.7 87.2113 815.755 -4.89583 159.87 9.9901 -1314.64 GPRESSAVG: 487900 526.055 79.4837 150.954 91.0219 820.94 -2.74751 159.764 11.486 -1313.56 ENERGY: 487900 6407.1832 12275.5289 5074.0831 249.1926 -113229.9469 1055.7248 3.1862 0.0000 35250.6666 -52914.3814 308.8444 -88165.0480 -52730.7525 310.5692 -11904.0199 6.4106 454266.5384 10.1373 11.1450 SMD 488000 -6.93628 -12.7613 1.45153 0 0 -331.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 488000 -11621.2 46.9384 357.753 46.9384 -11312.7 198.159 374.897 213.219 -13449.8 GPRESSURE: 488000 506.055 12.5038 131.86 57.667 875.711 157.687 248.499 244.691 -1381.97 PRESSAVG: 488000 456.568 16.1088 128.726 16.1088 804.192 72.5895 138.206 93.7909 -1306 GPRESSAVG: 488000 454.121 9.16632 130.528 7.64627 813.652 76.4512 141.309 89.9599 -1302.02 TIMING: 488000 CPU: 11132.7, 0.022739/step Wall: 11132.7, 0.022739/step, 34.816 hours remaining, 176.097656 MB of memory 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 6350.8275 12324.8819 5077.5741 256.5652 -113322.3222 1195.6176 2.6574 0.0000 35333.8855 -52780.3130 309.5735 -88114.1986 -52589.1645 310.0415 -12127.8799 -0.0666 455702.9371 -15.0802 -11.4171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING COORDINATES TO DCD FILE AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES SMD 488100 -6.90094 -12.6264 1.6766 0 0 -409.788 PRESSURE: 488100 -12051 -405.199 77.3955 -405.199 -11493 -245.15 88.4803 -215.165 -13625.7 GPRESSURE: 488100 313.001 -221.741 -66.8616 -196.738 599.664 -78.1843 224.455 78.7588 -1510.82 PRESSAVG: 488100 398.805 -25.0858 6.13154 -25.0858 888.028 141.213 21.2676 163.587 -1284.36 GPRESSAVG: 488100 405.865 -6.50549 6.79261 -33.3061 887.1 144.962 22.0534 153.693 -1288.27 ENERGY: 488100 6408.3332 12402.7029 5090.8890 236.7641 -113317.4832 959.4175 2.7086 0.0000 35350.8012 -52865.8667 309.7217 -88216.6680 -52682.6320 310.3065 -12389.9192 -199.3848 455135.0486 0.8257 1.5653 SMD 488200 -6.9907 -12.6966 1.68844 0 0 -414.248 PRESSURE: 488200 -12345 -316.35 332.696 -316.35 -11469.9 64.5869 339.4 99.5002 -13459.5 GPRESSURE: 488200 82.2772 -76.2094 360.656 -301.635 823.54 -116.178 291.508 50.8863 -1372.08 PRESSAVG: 488200 408.42 -7.70993 63.4331 -7.70993 931.587 83.2106 73.2338 116.534 -1293.3 GPRESSAVG: 488200 401.907 -17.6485 71.2386 4.74958 925.783 80.3906 64.486 133.566 -1293.81 ENERGY: 488200 6497.7781 12172.5021 5083.8851 261.7254 -113401.7392 1291.0660 2.7870 0.0000 35182.5415 -52909.4539 308.2475 -88091.9955 -52735.2858 309.8579 -12424.8012 -155.4199 455372.0961 15.5696 11.2938 LDB: ============= START OF LOAD BALANCING ============== 11145.9 LDB: ============== END OF LOAD BALANCING =============== 11145.9 SMD 488300 -7.12387 -12.9423 1.46598 0 0 -337.312 PRESSURE: 488300 -11862.1 -376.171 10.0272 -376.171 -11393.2 663.121 14.637 700.702 -13740.6 GPRESSURE: 488300 397.156 -373.126 87.1914 -165.985 967.46 297.674 33.7757 344.853 -1362.29 PRESSAVG: 488300 484.944 32.5124 70.6731 32.5124 938.893 107.016 76.5025 142.441 -1304.53 GPRESSAVG: 488300 474.226 32.4185 60.0671 25.4037 949.881 107.595 79.8062 135.382 -1305.58 ENERGY: 488300 6400.0342 12340.0893 5011.1079 239.7975 -113174.1553 1076.9283 3.4295 0.0000 35179.1016 -52923.6671 308.2174 -88102.7687 -52743.0738 309.6688 -12331.9876 0.7742 456198.0659 39.7707 39.5098 LDB: ============= START OF LOAD BALANCING ============== 11148.1 LDB: TIME 11148.1 LOAD: AVG 1.57081 MAX 1.6434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29202 LDB: TIME 11148.1 LOAD: AVG 1.57081 MAX 1.6434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29202 LDB: ============== END OF LOAD BALANCING =============== 11148.1 SMD 488400 -7.47073 -12.5481 1.44479 0 0 -330.301 PRESSURE: 488400 -12062.9 143.193 -171.095 143.193 -10885.7 102.35 -157.104 137.97 -13603.1 GPRESSURE: 488400 250.434 62.6989 52.1295 43.5877 931.029 -86.2369 172.371 -42.6523 -1085.14 PRESSAVG: 488400 321.446 -58.0078 68.9623 -58.0078 920.115 167.256 76.4363 204.457 -1285.05 GPRESSAVG: 488400 328.087 -61.9897 72.4339 -62.2893 908.321 159.309 63.1318 202.788 -1279.09 ENERGY: 488400 6348.5813 12235.1451 5085.6296 244.3200 -113212.2138 1180.4266 4.4052 0.0000 35208.3799 -52905.3261 308.4739 -88113.7060 -52716.4042 309.5359 -12183.8843 32.1089 454803.9159 -14.4971 -14.2270 SMD 488500 -7.10107 -12.0173 1.47928 0 0 -342.628 PRESSURE: 488500 -11131.5 -55.5318 -48.5987 -55.5318 -10660.8 4.95224 -37.3545 31.8654 -12802.9 GPRESSURE: 488500 1006.89 128.624 25.7025 -171.228 1175.4 -83.8497 -62.703 46.5989 -594.956 PRESSAVG: 488500 382.296 2.26038 13.6277 2.26038 822.69 -10.6956 28.353 22.47 -1272.35 GPRESSAVG: 488500 382.706 -3.21565 3.62788 17.1644 814.493 7.478 52.8597 24.5492 -1276.21 ENERGY: 488500 6373.8603 12212.6102 5032.3559 254.0568 -113274.5302 1357.7099 4.2801 0.0000 35087.7952 -52951.8617 307.4174 -88039.6569 -52768.0225 309.0227 -11531.7279 529.1106 453942.8732 -22.4542 -26.3381 SMD 488600 -6.78534 -12.2744 1.46459 0 0 -337.873 PRESSURE: 488600 -10989.3 292.408 -17.9509 292.408 -10954.4 -165.929 -11.1596 -147.644 -12823.2 GPRESSURE: 488600 993.529 -60.5733 44.6442 58.0653 958.312 -19.9953 -76.5502 -213.803 -790.123 PRESSAVG: 488600 350.933 25.2696 -11.5606 25.2696 835.461 21.0166 -1.10989 41.0721 -1201.51 GPRESSAVG: 488600 350.367 25.6352 2.29137 21.1428 851.988 18.7351 -17.5084 41.8914 -1195.88 ENERGY: 488600 6408.8824 12242.0302 5034.9026 257.6688 -113319.6410 1450.7827 2.0974 0.0000 35015.0541 -52908.2229 306.7801 -87923.2771 -52727.8594 309.1499 -11588.9639 387.2394 454616.4757 -5.0402 2.1588 SMD 488700 -6.86629 -12.9029 1.46662 0 0 -338.926 PRESSURE: 488700 -11679.7 -39.6967 263.113 -39.6967 -11536.4 103.296 275.187 110.599 -13524.7 GPRESSURE: 488700 150.481 96.4214 67.8587 87.0453 438.912 103.785 101.805 149.475 -1460.8 PRESSAVG: 488700 436.992 -7.25752 75.2967 -7.25752 820.084 -8.04461 86.3858 0.749475 -1291.21 GPRESSAVG: 488700 445.798 6.17615 59.4012 -16.4351 821.958 -13.2668 92.8535 -5.81992 -1297.91 ENERGY: 488700 6404.7135 12186.5022 5009.9484 250.0718 -113305.5090 1176.4533 1.4427 0.0000 35370.7767 -52905.6004 309.8967 -88276.3772 -52716.1072 309.7211 -12246.9260 -290.4701 455705.1385 -11.3776 -10.0499 SMD 488800 -7.21446 -12.713 1.71793 0 0 -426.576 PRESSURE: 488800 -11326 -77.2334 -4.06642 -77.2334 -11365.5 -346.195 -3.21456 -343.494 -13617.9 GPRESSURE: 488800 825.045 25.9144 -114.108 -110.059 932.521 -208.907 -112.671 -268.333 -1160.75 PRESSAVG: 488800 535.179 0.660831 35.0778 0.660831 819.941 -25.5234 40.1396 -20.4779 -1192.7 GPRESSAVG: 488800 526.845 -4.49362 43.0683 11.3473 829.796 -17.5269 39.7008 -14.6582 -1194.65 ENERGY: 488800 6419.0160 12149.1799 5032.4046 243.8358 -113418.6565 1391.2314 1.8537 0.0000 35205.1464 -52975.9888 308.4456 -88181.1352 -52786.9463 310.1289 -12103.1421 198.9397 454621.3157 54.1398 53.9966 SMD 488900 -6.84423 -12.8429 1.63991 0 0 -399.821 PRESSURE: 488900 -12049.1 222.27 -108.106 222.27 -11633.1 273.86 -100.074 274.205 -13629.2 GPRESSURE: 488900 405.409 182.599 -91.1023 208.656 444.191 56.0824 -43.8263 142.591 -1349.98 PRESSAVG: 488900 443.655 87.9085 -24.6487 87.9085 748.166 69.8284 -16.3556 67.5544 -1236.64 GPRESSAVG: 488900 445.923 90.3808 -21.9479 73.7278 742.878 66.105 -11.7667 64.9818 -1229.74 ENERGY: 488900 6441.9393 12299.3946 5027.9410 275.8894 -113040.1902 838.0735 1.7083 0.0000 35201.1966 -52954.0476 308.4110 -88155.2442 -52766.2247 309.4744 -12437.1395 -166.7933 454997.7348 -14.9416 -13.6469 SMD 489000 -7.28042 -12.5149 1.08819 0 0 -208.503 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 489000 -11746 362.228 113.193 362.228 -10911.8 215.649 118.144 223.192 -13421.5 GPRESSURE: 489000 591.033 84.9304 -5.92258 223.576 1276.65 151.896 -61.1913 88.2561 -923.36 PRESSAVG: 489000 530.882 67.5398 -13.0853 67.5398 825.326 150.444 -7.82872 158.295 -1382.67 GPRESSAVG: 489000 531.763 63.9961 -21.1191 79.5815 816.532 135.297 -3.78425 154.423 -1387.3 TIMING: 489000 CPU: 11155.4, 0.0227558/step Wall: 11155.4, 0.0227558/step, 34.8353 hours remaining, 176.097656 MB of memory 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 6413.5559 12295.3357 4967.1536 247.6003 -113425.5962 1160.7374 1.4738 0.0000 35409.2315 -52930.5082 310.2337 -88339.7397 -52751.1545 309.3393 -12026.4021 314.7760 453393.5723 -8.8209 -13.0014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 SMD 489100 -7.00349 -12.6612 1.38078 0 0 -310.495 PRESSURE: 489100 -12777.8 195.738 21.732 195.738 -11895.3 -104.131 27.6437 -90.856 -13582.9 GPRESSURE: 489100 -300.959 110.122 -59.335 112.812 393.273 -56.8183 6.09895 -56.2752 -1215.9 PRESSAVG: 489100 558.98 63.323 -7.18868 63.323 772.413 36.3612 -0.959222 46.5886 -1227.81 GPRESSAVG: 489100 553.558 57.576 3.96484 62.9328 775.39 43.0405 -10.8212 51.2168 -1236.71 ENERGY: 489100 6464.9977 12261.1637 4996.9589 256.9827 -113135.3589 984.0023 0.6899 0.0000 35151.3595 -53019.2041 307.9744 -88170.5637 -52843.2172 309.5820 -12751.9853 -374.5281 453897.0890 34.5267 30.7465 SMD 489200 -6.67336 -12.6927 1.46138 0 0 -338.841 PRESSURE: 489200 -11918.2 -110.364 -251.99 -110.364 -10963.8 474.26 -242.55 481.976 -13054.4 GPRESSURE: 489200 413.621 -108.625 -108.817 25.2858 1046.82 295.595 -149.313 287.921 -921.517 PRESSAVG: 489200 434.461 68.0872 -74.5114 68.0872 853.389 90.0996 -67.8397 102.072 -1271.2 GPRESSAVG: 489200 432.934 75.8404 -73.9502 67.1702 851.79 93.8298 -71.2101 97.3668 -1263.09 ENERGY: 489200 6268.3272 12289.5998 5036.7488 249.1992 -113229.5019 1121.3620 1.2395 0.0000 35324.1830 -52938.8422 309.4885 -88263.0253 -52742.1625 309.6322 -11978.7896 179.6417 453114.6633 5.5515 7.2125 SMD 489300 -6.66651 -12.2902 1.73022 0 0 -432.584 PRESSURE: 489300 -11233.3 332.541 -510.377 332.541 -11069.1 253.359 -505.569 262.364 -12753.5 GPRESSURE: 489300 863.25 264.541 -264.06 269.497 1103.26 69.7079 -211.186 169.052 -608.615 PRESSAVG: 489300 489.257 177.574 23.8652 177.574 823.464 93.1007 29.824 103.781 -1330.78 GPRESSAVG: 489300 490.252 169.239 26.012 184.899 820.852 90.0319 35.081 108.973 -1328.75 ENERGY: 489300 6329.1583 12102.8298 5025.6582 261.1109 -113226.5224 1136.8295 1.3097 0.0000 35397.6116 -52972.0145 310.1319 -88369.6261 -52781.8532 309.7914 -11685.3201 452.6324 453410.6272 -6.0187 -5.8830 SMD 489400 -6.64092 -12.4952 1.59674 0 0 -386.561 PRESSURE: 489400 -11814.5 239.823 -452.291 239.823 -11555.3 313.362 -451.11 321.955 -13255 GPRESSURE: 489400 158.135 81.9756 -217.611 370.027 411.207 152.989 -311.823 140.38 -1291.88 PRESSAVG: 489400 402.697 196.276 -36.8563 196.276 808.758 77.7704 -33.8289 86.1005 -1232.81 GPRESSAVG: 489400 411.014 199.629 -49.5783 188.87 815.521 82.7453 -30.6656 86.3386 -1234.73 ENERGY: 489400 6432.2397 12267.7456 5014.9481 239.8403 -113226.4549 1181.1054 1.0078 0.0000 35131.1489 -52958.4192 307.7973 -88089.5681 -52780.9720 309.7544 -12208.2668 -240.8477 454715.9007 -7.1187 -2.7316 SMD 489500 -6.90635 -12.7453 1.40127 0 0 -319.002 PRESSURE: 489500 -12187.2 175.332 -168.62 175.332 -11267.2 186.605 -163.139 196.192 -13116.2 GPRESSURE: 489500 -177.695 111.294 -51.0731 150.836 583.284 202.687 69.1 234.707 -1315.93 PRESSAVG: 489500 389.458 42.175 -66.0303 42.175 808.444 32.0174 -61.9362 42.432 -1081.38 GPRESSAVG: 489500 385.914 39.2891 -73.9746 43.4485 808.921 26.0395 -61.3535 41.9117 -1083.03 ENERGY: 489500 6509.6585 12368.6377 5041.2371 251.7381 -113032.1894 854.1003 1.7359 0.0000 35158.7808 -52846.3010 308.0394 -88005.0818 -52667.6503 309.5317 -12190.2201 -303.4457 454227.9438 38.8399 37.2671 SMD 489600 -6.98415 -12.56 1.63974 0 0 -402.194 PRESSURE: 489600 -11425.1 239.256 158.053 239.256 -10777.1 -73.8945 159.79 -61.9041 -13138.9 GPRESSURE: 489600 916.343 -0.128951 167.504 60.1772 1261.26 4.36245 115.378 -92.9982 -853.817 PRESSAVG: 489600 342.204 96.0893 15.3134 96.0893 754.309 10.0838 20.1563 20.4218 -1206.46 GPRESSAVG: 489600 347.518 95.2107 25.6344 99.1347 754.638 13.7731 5.34148 12.0466 -1203.83 ENERGY: 489600 6423.9481 12173.8832 4971.5398 239.5945 -113209.1113 1083.8516 3.9972 0.0000 35464.9847 -52847.3122 310.7221 -88312.2969 -52665.9317 309.8428 -11780.3843 441.2609 453369.3994 -36.6501 -33.8922 SMD 489700 -6.44095 -12.5425 1.6662 0 0 -411.732 PRESSURE: 489700 -12451.1 155.772 267.293 155.772 -11403.3 -156.452 274.227 -153.914 -13819.3 GPRESSURE: 489700 141.418 48.697 50.5278 -200.174 803.652 13.8725 25.5919 -127.058 -1435.87 PRESSAVG: 489700 314.355 76.3283 -50.3654 76.3283 807.242 -12.2349 -46.9 -5.45298 -1132.06 GPRESSAVG: 489700 321.013 84.8979 -45.0904 74.9206 815.883 -6.81302 -39.4226 -1.3103 -1136.02 ENERGY: 489700 6444.6566 12305.7051 5032.3377 250.3914 -112966.2513 922.0978 1.8462 0.0000 35113.8089 -52895.4076 307.6454 -88009.2164 -52708.4688 310.1119 -12557.9100 -163.5997 454093.0615 -3.4864 0.2924 SMD 489800 -6.73612 -12.3836 1.58608 0 0 -384.246 PRESSURE: 489800 -12545.6 357.567 269.852 357.567 -11131.3 -157.791 284.584 -144.172 -13559.5 GPRESSURE: 489800 317.732 190.941 71.8761 72.3169 739.089 -256.115 330.991 -129.251 -1507.52 PRESSAVG: 489800 355.224 90.9562 57.9207 90.9562 910.59 -168.781 68.9583 -159.68 -1159.63 GPRESSAVG: 489800 353.154 93.7909 52.4007 89.9088 908.656 -171.357 76.159 -166.004 -1163.22 ENERGY: 489800 6395.6151 12351.6715 5032.5382 248.6636 -113253.5663 1107.9468 2.5751 0.0000 35177.2510 -52937.3050 308.2012 -88114.5560 -52753.3066 309.6172 -12412.1430 -150.2343 455102.7582 35.3948 32.8641 SMD 489900 -7.59959 -12.3214 1.34572 0 0 -301.094 PRESSURE: 489900 -12244.9 110.607 68.4668 110.607 -11556.8 -467.556 82.0886 -456.68 -13343.4 GPRESSURE: 489900 674.851 173.152 24.4405 201.499 1002.95 -272.153 67.5544 -362.97 -1466.34 PRESSAVG: 489900 486.987 69.1615 69.2063 69.1615 730.242 -52.814 83.2025 -41.6956 -1224.31 GPRESSAVG: 489900 473.671 63.9664 60.7021 73.0601 715.303 -50.879 76.4837 -26.5933 -1216.67 ENERGY: 489900 6406.4984 12240.5140 5029.5241 246.1434 -113358.5925 1284.3295 1.5074 0.0000 35288.2178 -52861.8579 309.1734 -88150.0758 -52671.5352 310.1401 -12381.6830 70.4865 453759.8864 -2.3592 -9.2305 SMDTITLE: TS CURRENT_POSITION FORCE SMD 490000 -6.90136 -12.6695 1.5091 0 0 -358.197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 490000 -12134.3 -105.307 -586.22 -105.307 -11701.3 -128.36 -583.241 -112.407 -13053.8 GPRESSURE: 490000 324.511 171.251 -197.424 -31.9915 713.799 44.3456 -115.96 110.458 -1275.3 PRESSAVG: 490000 405.065 48.9594 -23.8693 48.9594 683.241 -72.9921 -13.8188 -58.3294 -1110.49 GPRESSAVG: 490000 417.139 51.1499 -8.85122 43.7214 692.08 -75.8878 -8.35102 -58.0514 -1118.6 TIMING: 490000 CPU: 11178.2, 0.0228028/step Wall: 11178.2, 0.0228028/step, 34.9009 hours remaining, 176.097656 MB of memory 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 6375.4617 12117.5997 5048.6870 242.5372 -113094.5321 1023.5620 0.9106 0.0000 35444.8082 -52840.9656 310.5454 -88285.7737 -52655.8765 309.7081 -12296.4729 -78.9973 454429.8550 -7.3959 -3.1277 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 -6.66498 -12.474 1.73756 0 0 -437.914 PRESSURE: 490100 -11954.4 -239.646 -219.287 -239.646 -11686.9 -133.171 -215.334 -120.02 -13214.9 GPRESSURE: 490100 326.839 -255.414 1.9916 -175.479 507.714 125.227 31.7836 -15.2559 -1104.3 PRESSAVG: 490100 427.502 17.6918 -55.0727 17.6918 582.718 -28.1774 -51.7877 -17.0761 -1123.64 GPRESSAVG: 490100 419.656 14.7154 -55.3802 24.6079 584.132 -27.0813 -40.9945 -20.811 -1116.77 ENERGY: 490100 6348.8830 12233.7707 4989.9058 250.7458 -113131.9375 1010.5869 0.8000 0.0000 35349.2000 -52948.0453 309.7077 -88297.2453 -52760.9794 309.7484 -12285.4226 -89.9168 453379.8913 -37.8072 -37.6609 SMD 490200 -6.86878 -12.5661 1.35707 0 0 -306.08 PRESSURE: 490200 -11882.3 50.1613 -106.617 50.1613 -11616.6 -203.413 -98.292 -198.529 -13496.3 GPRESSURE: 490200 688.218 -71.5781 -45.3898 -122.699 670.172 -77.5281 187.671 -256.247 -1187.56 PRESSAVG: 490200 414.769 82.3198 -66.6734 82.3198 688.739 -93.6062 -59.4133 -86.3763 -1133.49 GPRESSAVG: 490200 422.781 75.8393 -80.6972 74.5096 679.174 -99.02 -63.7391 -84.3548 -1138.65 ENERGY: 490200 6428.6729 12150.7350 5008.9723 252.1897 -113340.0865 989.1830 0.9718 0.0000 35500.4114 -53008.9505 311.0325 -88509.3619 -52825.8780 310.4081 -12331.7550 56.9441 453360.5211 -9.9923 -12.2310 SMD 490300 -7.06389 -12.0218 1.14732 0 0 -233.559 PRESSURE: 490300 -11752.1 184.177 -40.2077 184.177 -11519.3 -257.013 -33.3825 -246.769 -13324.9 GPRESSURE: 490300 332.906 -220.099 -0.67109 -25.4045 574.469 -165.13 105.203 -63.2808 -1387.99 PRESSAVG: 490300 498.496 17.2217 -23.4948 17.2217 676.484 -41.0054 -15.4642 -37.4773 -1135.12 GPRESSAVG: 490300 492.297 12.7997 -17.6325 21.4544 674.151 -35.1075 -21.5097 -46.721 -1128.32 ENERGY: 490300 6352.7747 12143.7337 5003.1896 270.5047 -112999.4641 804.4922 0.7870 0.0000 35381.6610 -53042.3213 309.9921 -88423.9823 -52850.8411 309.5470 -12198.7719 -160.2035 454245.0940 13.2852 12.7080 SMD 490400 -7.28065 -12.4111 0.996292 0 0 -181.441 PRESSURE: 490400 -11531.4 -196.646 -58.1472 -196.646 -10906.4 -176.817 -45.3402 -165.892 -12894.4 GPRESSURE: 490400 617.494 -284.196 113.09 -379.838 1264.67 -103.725 249.666 -152.254 -904.842 PRESSAVG: 490400 323.046 -29.4626 3.74134 -29.4626 733.911 -71.1126 13.9811 -60.0461 -1075.82 GPRESSAVG: 490400 333.815 -25.0713 1.14616 -23.6449 737.876 -77.1874 14.6894 -52.4386 -1085.61 ENERGY: 490400 6380.0363 12214.6353 5030.0188 252.7634 -113412.1712 1266.8192 1.0512 0.0000 35199.0760 -53067.7711 308.3924 -88266.8471 -52883.1555 309.4276 -11777.3991 325.7738 453506.2286 -6.2872 -4.6403 SMD 490500 -6.77128 -12.6839 1.35977 0 0 -308.06 PRESSURE: 490500 -11987.8 106.985 187.495 106.985 -11660.9 -395.018 193.39 -387.98 -12963.6 GPRESSURE: 490500 2.77955 7.83316 567.177 82.9291 510.231 -68.4852 134.428 -171.048 -945.11 PRESSAVG: 490500 337.997 -73.2466 45.2968 -73.2466 705.294 -118.433 55.0532 -109.181 -1044.16 GPRESSAVG: 490500 328.687 -56.5698 47.2313 -80.8197 711.307 -115.245 53.1944 -105.204 -1036.43 ENERGY: 490500 6344.9294 12249.0930 5041.7320 237.6674 -113180.6273 1092.2667 1.1979 0.0000 35104.5827 -53109.1583 307.5645 -88213.7410 -52920.4976 308.9811 -12204.1392 -144.0330 454899.8246 -0.2887 1.1889 SMD 490600 -6.81503 -12.7482 1.59328 0 0 -389.527 PRESSURE: 490600 -12668.3 361.788 219.555 361.788 -11871.5 312.985 221.708 317.813 -13353.6 GPRESSURE: 490600 -393.854 115.928 244.032 -79.9845 447.48 132.929 290.47 116.697 -1324.27 PRESSAVG: 490600 340.983 -46.2538 63.7869 -46.2538 584.152 -57.4902 69.9686 -55.6961 -958.22 GPRESSAVG: 490600 343.536 -47.6758 74.8802 -52.3535 589.551 -59.131 67.5726 -60.0404 -957.837 ENERGY: 490600 6381.3351 12185.9681 5073.9021 250.0105 -113129.4914 947.4977 1.0437 0.0000 35195.6365 -53094.0977 308.3623 -88289.7342 -52906.9127 309.4311 -12631.1275 -423.5487 454236.8684 -11.0284 -8.2499 SMD 490700 -7.03039 -12.8189 1.35938 0 0 -308.62 PRESSURE: 490700 -11637.7 237.879 43.9901 237.879 -11371.8 -215.819 51.8399 -220.069 -13439.1 GPRESSURE: 490700 632.223 92.442 221.951 -166.483 1065.32 -86.606 12.0607 35.6126 -1338.18 PRESSAVG: 490700 399.052 -62.5065 149.219 -62.5065 696.817 -53.9073 154.276 -53.2167 -1056.03 GPRESSAVG: 490700 398.118 -66.0517 146.549 -51.77 698.758 -46.1391 153.253 -60.1415 -1064.18 ENERGY: 490700 6294.9065 12267.1879 5090.8321 227.4915 -113244.3622 965.2353 1.4277 0.0000 35312.3808 -53084.9004 309.3851 -88397.2812 -52896.3207 309.2467 -12149.5317 119.7857 453639.6392 13.2806 10.8990 SMD 490800 -6.92937 -12.6621 1.18148 0 0 -247.165 PRESSURE: 490800 -12597.6 265.57 -6.23693 265.57 -12402.9 19.2358 -8.03073 7.10235 -13551.9 GPRESSURE: 490800 166.096 147.498 45.1654 -70.7983 133.142 191.756 95.4522 168.339 -1390.07 PRESSAVG: 490800 337.592 -15.0295 42.6436 -15.0295 727.391 -186.46 44.2632 -195.579 -1146.44 GPRESSAVG: 490800 336.963 -28.8952 32.7205 -12.558 719.467 -192.63 49.7212 -187.761 -1142.13 ENERGY: 490800 6422.1077 12276.3630 5101.0615 247.2649 -113229.8996 829.8136 1.2621 0.0000 35170.8239 -53181.2027 308.1449 -88352.0266 -52997.3744 309.2038 -12850.8440 -363.6098 453293.6323 -27.1519 -28.5649 SMD 490900 -6.8713 -12.6123 1.26534 0 0 -276.645 PRESSURE: 490900 -12192.1 -240.695 86.616 -240.695 -11234.1 -318.061 90.209 -335.558 -12630.4 GPRESSURE: 490900 353.205 -236.956 -26.6163 -149.299 757.628 -207.721 225.734 -206.241 -812.357 PRESSAVG: 490900 363.172 -99.325 73.8989 -99.325 711.549 39.9676 76.6591 23.5155 -1128.32 GPRESSAVG: 490900 363.211 -87.3141 90.3724 -108.991 704.337 36.504 74.6459 17.6923 -1125.68 ENERGY: 490900 6358.2602 12226.5656 5014.4570 239.9371 -113372.9546 925.7469 2.3379 0.0000 35427.9869 -53177.6629 310.3980 -88605.6498 -52988.0963 309.0963 -12018.8804 99.4919 453636.4299 -17.8674 -19.3785 SMD 491000 -7.05634 -12.2325 1.31665 0 0 -294.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 491000 -12473.6 -108.836 11.1129 -108.836 -11204.8 -409.255 17.3484 -422.15 -13376.9 GPRESSURE: 491000 -20.3351 6.281 48.0976 10.5719 572.88 -427.299 -30.0821 -202.538 -1367.28 PRESSAVG: 491000 452.892 -108.775 84.6849 -108.775 852.258 -105.341 87.959 -118.91 -1260.68 GPRESSAVG: 491000 450.128 -104.207 78.7463 -99.5269 851.668 -102.773 82.5828 -117.942 -1266.84 TIMING: 491000 CPU: 11201.1, 0.0228226/step Wall: 11201.1, 0.0228226/step, 34.9249 hours remaining, 176.097656 MB of memory 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 6389.2539 12303.1362 5033.0355 231.2258 -113562.4825 1131.1163 2.5741 0.0000 35395.8372 -53076.3035 310.1163 -88472.1407 -52893.1306 309.5726 -12351.7346 -271.5778 452703.4578 14.8227 11.6519 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 -7.26486 -12.6939 1.33179 0 0 -300.423 PRESSURE: 491100 -12275.4 -106.991 -131.581 -106.991 -11105.1 105.195 -119.054 101.312 -13604.7 GPRESSURE: 491100 280.575 54.9787 -36.7548 76.301 1058.23 216.152 145.448 148.512 -1463.81 PRESSAVG: 491100 325.705 -116.467 74.1401 -116.467 873.585 -24.3884 82.089 -29.4897 -1244.81 GPRESSAVG: 491100 329.6 -111.373 64.445 -118.407 882.613 -30.6766 88.8567 -26.2384 -1237.67 ENERGY: 491100 6399.4001 12284.3245 5077.3532 237.2641 -113806.0159 1228.2728 1.5995 0.0000 35520.0101 -53057.7915 311.2042 -88577.8016 -52869.6250 310.5530 -12328.4101 -41.6662 452813.5333 -15.1724 -8.4857 SMD 491200 -7.41464 -12.693 1.42932 0 0 -334.651 PRESSURE: 491200 -11931.1 -341.993 82.9142 -341.993 -10651.4 274.965 96.8535 266.067 -12966.2 GPRESSURE: 491200 734.439 -89.4043 130.716 -59.1155 1426.91 221.329 199.189 383.231 -916.911 PRESSAVG: 491200 423.287 -46.2084 5.24154 -46.2084 864.408 119.387 19.1026 112.87 -1213.05 GPRESSAVG: 491200 426.08 -61.6184 2.828 -44.4478 862.611 121.719 22.2481 108.831 -1210.99 ENERGY: 491200 6403.8201 12307.0029 5062.7860 239.5999 -113504.1118 1181.1187 1.0940 0.0000 35243.1449 -53065.5453 308.7785 -88308.6902 -52880.4232 310.0035 -11849.5728 414.8133 453058.2579 24.8824 25.9000 SMD 491300 -7.25224 -12.6958 1.40707 0 0 -327.27 PRESSURE: 491300 -12416.4 -110.332 149.896 -110.332 -11251.2 -55.5695 151.318 -56.2691 -13722.9 GPRESSURE: 491300 346.927 25.3994 76.1423 218.548 821.677 37.2736 163.715 207.672 -1643 PRESSAVG: 491300 422.165 -180.523 57.4086 -180.523 864.403 58.1393 65.684 51.8704 -1236.37 GPRESSAVG: 491300 418.576 -167.075 61.0141 -194.247 856.927 63.4684 73.1587 50.4221 -1229.94 ENERGY: 491300 6490.9854 12269.4341 5134.0966 239.6386 -113581.2985 1106.8490 0.1276 0.0000 35302.7148 -53037.4524 309.3004 -88340.1673 -52856.3787 309.8838 -12463.4972 -158.1306 453699.0436 16.7325 15.1866 SMD 491400 -6.85564 -12.7749 1.1611 0 0 -242.17 PRESSURE: 491400 -12118.6 -194.625 83.4867 -194.625 -11403.8 308.791 86.1371 319.19 -13288.2 GPRESSURE: 491400 461.477 -209.336 17.873 170.75 718.81 19.4277 121.983 214.217 -1144.93 PRESSAVG: 491400 571.158 -53.546 56.5258 -53.546 771.199 24.9079 61.3657 30.5544 -1298.4 GPRESSAVG: 491400 562.471 -64.8773 60.9977 -51.9789 781.238 21.1694 53.3211 34.2432 -1301.77 ENERGY: 491400 6461.2942 12371.5651 5065.5982 252.9682 -113471.7020 1108.8546 0.6823 0.0000 35228.3779 -52982.3614 308.6491 -88210.7393 -52795.3877 309.9878 -12270.2174 11.7850 454433.5036 14.6536 13.9807 SMD 491500 -7.13619 -12.4881 1.40809 0 0 -328.319 PRESSURE: 491500 -12249 -126.791 236.336 -126.791 -11353.2 234.4 236.81 233.383 -13301.2 GPRESSURE: 491500 463.996 70.061 88.2111 23.1625 798.516 4.6383 232.157 28.6389 -957.834 PRESSAVG: 491500 305.878 -21.0547 17.7188 -21.0547 853.11 64.1632 17.1378 66.8225 -1240.4 GPRESSAVG: 491500 314.514 -25.2551 16.0329 -17.5277 843.49 59.1625 20.9193 63.2868 -1245.38 ENERGY: 491500 6471.7429 12391.1482 5107.2807 260.6740 -113836.7338 1389.0439 1.1595 0.0000 35285.5288 -52930.1558 309.1499 -88215.6845 -52751.7222 309.4569 -12301.1168 101.5594 453964.0792 -27.1366 -29.1264 SMD 491600 -7.04478 -12.7278 1.30643 0 0 -293.35 PRESSURE: 491600 -12386.4 -89.6199 121.717 -89.6199 -11578.3 -216.073 121.468 -214.958 -13403.9 GPRESSURE: 491600 93.5595 -181.698 140.342 12.9529 821.495 -120.802 298.943 45.7277 -1398.56 PRESSAVG: 491600 394.752 9.10632 24.066 9.10632 729.956 -23.6272 23.8845 -26.0307 -1155.16 GPRESSAVG: 491600 386.731 14.3052 28.6936 11.5138 734.691 -8.18751 29.0233 -26.6498 -1156.55 ENERGY: 491600 6477.0028 12301.3679 5145.8098 252.6045 -113404.4012 1006.1820 1.5071 0.0000 35339.3623 -52880.5649 309.6215 -88219.9271 -52693.6470 310.8852 -12456.1832 -161.1690 454709.0512 -10.1513 -11.7083 SMD 491700 -7.02444 -12.8576 1.66964 0 0 -419.876 PRESSURE: 491700 -12030.1 -224.224 -89.4213 -224.224 -11605 464.479 -90.5008 467.8 -13290.9 GPRESSURE: 491700 71.2627 15.5772 186.852 -46.6367 895.213 304.01 126.714 277.715 -1289.05 PRESSAVG: 491700 315.656 20.8516 -65.8505 20.8516 819.797 96.0522 -63.9115 95.5987 -1064.59 GPRESSAVG: 491700 314.272 20.4821 -58.5883 21.6596 821.385 88.0575 -79.0911 97.1299 -1059.04 ENERGY: 491700 6372.7522 12417.6658 5087.3477 233.5056 -113417.6278 983.3027 1.1474 0.0000 35304.5187 -53017.3877 309.3162 -88321.9064 -52830.7808 310.6648 -12308.6930 -107.5244 454675.7304 23.6217 25.5395 SMD 491800 -7.26287 -12.6857 1.1294 0 0 -232.545 PRESSURE: 491800 -12285.1 -151.408 -513.334 -151.408 -10992.4 103.905 -508.811 109.383 -13181.8 GPRESSURE: 491800 -61.2884 -146.994 -273.182 -175.509 963.422 -65.3714 -147.48 38.1585 -1272.02 PRESSAVG: 491800 429.486 -19.8458 -131.259 -19.8458 797.369 -12.2003 -131.307 -7.06424 -1209.12 GPRESSAVG: 491800 434.653 -26.2394 -135.282 -11.4947 797.021 -26.2065 -131.147 -5.98 -1214.35 ENERGY: 491800 6377.4371 12317.4221 5070.6684 243.3330 -113559.7525 1070.5226 0.9117 0.0000 35372.6626 -53106.7950 309.9133 -88479.4576 -52912.5931 309.9788 -12153.1208 -123.2939 454837.3175 5.9130 5.7743 SMD 491900 -6.81247 -12.6318 1.60316 0 0 -397.477 PRESSURE: 491900 -11624 -98.9283 -88.8881 -98.9283 -11460 97.1281 -86.8608 95.72 -13386.5 GPRESSURE: 491900 566.275 -59.9913 54.0311 -99.7747 742.071 74.2402 170.744 -101.432 -1200.37 PRESSAVG: 491900 374.537 -39.6883 -102.7 -39.6883 839.802 39.1761 -100.797 38.4557 -1209.88 GPRESSAVG: 491900 375.752 -30.9434 -100.628 -51.5159 826.991 50.041 -91.2008 44.2284 -1203.35 ENERGY: 491900 6365.1623 12311.6415 4994.2649 240.1061 -113367.0908 993.7218 2.2511 0.0000 35285.4943 -53174.4487 309.1496 -88459.9431 -52991.4222 309.6269 -12156.8386 35.9916 454255.8703 1.4854 -0.2031 SMD 492000 -6.87513 -12.5194 1.43839 0 0 -340.583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 492000 -12209.2 -80.9137 -117.695 -80.9137 -11184.8 201.074 -113.204 203.096 -13444.1 GPRESSURE: 492000 336.702 -111.63 -149.002 -19.0732 1079.36 11.4091 84.5897 47.7624 -851.564 PRESSAVG: 492000 386.973 26.1574 -41.6334 26.1574 837.637 -4.81872 -36.8588 -7.93442 -1244.66 GPRESSAVG: 492000 385.763 20.099 -55.7864 16.8888 847.979 -0.272337 -45.2721 -5.54779 -1243.35 TIMING: 492000 CPU: 11223.8, 0.0227052/step Wall: 11223.8, 0.0227052/step, 34.7389 hours remaining, 176.097656 MB of memory 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 6457.4015 12172.1348 5085.1106 239.8537 -113483.3617 1257.7949 2.0147 0.0000 35083.9665 -53185.0850 307.3839 -88269.0515 -53004.2454 309.6951 -12279.3723 188.1649 453433.6042 -6.6822 -3.2011 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 -6.8057 -12.1735 1.57487 0 0 -388.341 PRESSURE: 492100 -11672 -318.387 116.383 -318.387 -11016.1 485.117 128.038 478.981 -13650.9 GPRESSURE: 492100 567.895 -214.402 54.8733 -327.799 1035.16 143.943 152.82 125.632 -1154.69 PRESSAVG: 492100 406.064 -113.393 -76.1668 -113.393 924.592 -6.55847 -68.1438 -6.48011 -1277.45 GPRESSAVG: 492100 408.778 -116.038 -81.1129 -88.3413 920.882 -8.60924 -54.4814 -5.31281 -1281.76 ENERGY: 492100 6390.6206 12223.4563 5050.8419 255.8320 -113568.5427 1261.4330 1.8121 0.0000 35222.8582 -53161.6886 308.6008 -88384.5468 -52977.2296 309.0166 -12112.9757 149.4544 453803.1306 17.7357 15.9680 SMD 492200 -6.72713 -12.3789 1.2966 0 0 -292.019 PRESSURE: 492200 -11625.5 -153.305 -353.542 -153.305 -11339.8 192.754 -334.033 184.329 -13866 GPRESSURE: 492200 415.758 -168.695 -216.336 -235.295 736.215 -40.2477 -331.209 -164.468 -1530.87 PRESSAVG: 492200 384.586 -79.8435 9.15657 -79.8435 927.704 49.4468 24.3115 42.6461 -1352.04 GPRESSAVG: 492200 380.092 -74.5924 15.6244 -90.785 932.933 42.9615 23.617 46.6915 -1346.25 ENERGY: 492200 6354.7103 12364.2052 5120.3938 260.0727 -113406.1491 905.9442 2.4762 0.0000 35226.8483 -53171.4984 308.6357 -88398.3467 -52987.5215 308.8146 -12277.0898 -126.3002 453505.5827 -13.2504 -11.0750 LDB: ============= START OF LOAD BALANCING ============== 11237 LDB: ============== END OF LOAD BALANCING =============== 11237 SMD 492300 -6.77127 -12.1207 1.28888 0 0 -289.685 PRESSURE: 492300 -12406.9 30.7146 -512.727 30.7146 -11508.9 -95.004 -493.179 -101.272 -14289.9 GPRESSURE: 492300 60.3439 -77.9674 -144.182 -99.2842 570.284 21.2812 -50.275 -31.4553 -1847.51 PRESSAVG: 492300 489.369 -67.0413 -11.6956 -67.0413 921.239 35.5763 5.95173 27.9654 -1402.74 GPRESSAVG: 492300 501.736 -65.3807 -4.60193 -66.9682 920.435 48.0297 -8.45535 23.1142 -1408.32 ENERGY: 492300 6476.7604 12254.5615 5070.2051 236.1883 -113450.5068 999.1316 3.1903 0.0000 35170.9484 -53239.5213 308.1460 -88410.4698 -53060.2754 309.3071 -12735.2330 -405.6286 453765.4339 2.6223 4.6169 LDB: ============= START OF LOAD BALANCING ============== 11239.2 LDB: TIME 11239.2 LOAD: AVG 1.56974 MAX 1.63722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28885 LDB: TIME 11239.2 LOAD: AVG 1.56974 MAX 1.63722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28885 LDB: ============== END OF LOAD BALANCING =============== 11239.3 SMD 492400 -6.92024 -12.1114 1.39788 0 0 -327.898 PRESSURE: 492400 -12232.5 -283.03 -379.874 -283.03 -10968 55.2841 -359.624 50.4672 -12962 GPRESSURE: 492400 387.752 -294.135 -220.78 -216.354 978.044 -13.5713 -336.46 173.148 -834.153 PRESSAVG: 492400 475.612 -59.1131 -57.0758 -59.1131 767.406 121.63 -34.3329 117.191 -1334.86 GPRESSAVG: 492400 473.045 -65.5345 -59.1664 -60.7364 762.875 107.379 -30.8394 114.665 -1336.22 ENERGY: 492400 6340.1715 12297.1202 5080.4514 256.3346 -113264.9839 1061.8163 3.5532 0.0000 34982.5998 -53242.9368 306.4958 -88225.5366 -53065.2999 308.0663 -12054.1420 177.2145 454633.9583 -30.6152 -33.4340 SMD 492500 -6.70278 -12.7778 1.00881 0 0 -193.085 PRESSURE: 492500 -11860.2 -190.42 -69.7018 -190.42 -11126.2 -50.9928 -50.5907 -58.2817 -13853.2 GPRESSURE: 492500 681.751 -77.9725 -133.923 -6.46897 954.863 26.4187 -94.5002 -22.8011 -1287.46 PRESSAVG: 492500 445.808 -64.039 -45.4244 -64.039 787.732 124.77 -25.9634 119.994 -1275.48 GPRESSAVG: 492500 440.66 -61.8701 -48.9327 -57.9254 790.705 138.427 -23.2815 116.94 -1273.71 ENERGY: 492500 6397.8093 12130.8551 5094.5959 255.5790 -113576.2757 1215.2819 2.7277 0.0000 35213.3928 -53266.0341 308.5178 -88479.4268 -53079.0459 308.3022 -12279.8652 116.3853 454663.0325 -13.9803 -14.1144 SMD 492600 -6.99967 -12.2509 1.50745 0 0 -366.658 PRESSURE: 492600 -12056.1 -174.996 -46.3403 -174.996 -11607.2 3.36829 -32.332 -3.87482 -13660.3 GPRESSURE: 492600 286.491 38.7982 -153.927 11.2721 622.16 51.4975 -141.805 -115.511 -1429.67 PRESSAVG: 492600 622.451 -66.3332 1.84239 -66.3332 789.624 60.807 14.8829 56.0182 -1419.49 GPRESSAVG: 492600 619.281 -56.948 4.76434 -69.5561 800.372 47.9857 15.1244 54.1998 -1421.99 ENERGY: 492600 6358.3063 12279.6622 5038.4170 240.7610 -113510.8166 1104.3108 3.1034 0.0000 35272.1625 -53214.0934 309.0328 -88486.2559 -53030.7177 309.4588 -12441.2055 -173.6742 455141.5309 -2.4728 -0.7795 SMD 492700 -6.67586 -12.5402 1.34573 0 0 -310.826 PRESSURE: 492700 -11911.9 -88.3292 26.3921 -88.3292 -11334.5 301.189 43.3702 286.747 -13355 GPRESSURE: 492700 472.309 -131.716 -45.494 20.5081 901.125 280.906 -13.3188 249.107 -1099.55 PRESSAVG: 492700 461.074 -55.3156 -67.2862 -55.3156 918.817 49.0535 -53.3847 37.2157 -1343.47 GPRESSAVG: 492700 464.346 -54.9591 -65.2 -53.6645 910.083 52.7339 -61.2719 37.2855 -1338.79 ENERGY: 492700 6390.8897 12177.3794 5033.7033 248.7160 -113424.0678 1265.1595 3.2339 0.0000 35106.2071 -53198.7789 307.5788 -88304.9860 -53016.8917 309.2807 -12200.4520 91.2960 454308.2424 12.1399 11.8795 SMD 492800 -6.89076 -12.432 1.26022 0 0 -281.465 PRESSURE: 492800 -11819.8 -79.7496 -274.515 -79.7496 -11381.1 -52.5084 -256.623 -54.6531 -13621.3 GPRESSURE: 492800 391.533 50.7113 -40.0426 145.86 826.344 -103.786 -42.121 31.7327 -1271.9 PRESSAVG: 492800 489.085 -3.60291 -67.9347 -3.60291 776.053 -52.9081 -51.0661 -58.4891 -1363.33 GPRESSAVG: 492800 484.054 -17.1991 -61.3414 -4.48926 776.938 -54.6852 -48.4458 -56.4191 -1356.38 ENERGY: 492800 6423.1407 12361.7357 5051.2490 245.3015 -113559.8070 1153.0040 2.6209 0.0000 35218.1435 -53104.6116 308.5595 -88322.7551 -52926.3918 309.0504 -12274.0970 -18.0082 454432.1876 -32.7299 -31.7947 SMD 492900 -6.74628 -12.7307 1.0405 0 0 -205.483 PRESSURE: 492900 -11474.1 -120.072 -144.529 -120.072 -11607.6 30.8447 -129.962 27.5781 -13651.6 GPRESSURE: 492900 642.26 -6.22328 -2.29711 -84.1882 569.56 -109.987 -70.6467 -91.6339 -1476.91 PRESSAVG: 492900 466.694 -67.3366 -77.1073 -67.3366 868.011 -66.4902 -60.5622 -67.5287 -1261.63 GPRESSAVG: 492900 468.788 -53.6652 -81.3762 -66.9384 861.908 -59.7615 -58.0537 -63.2413 -1264.7 ENERGY: 492900 6361.6436 12191.3182 5143.3264 224.6017 -113453.0728 1078.3245 1.4274 0.0000 35342.0262 -53110.4048 309.6449 -88452.4310 -52921.8640 309.4372 -12244.4065 -88.3640 455050.4436 24.3596 21.9998 SMD 493000 -6.70573 -12.4972 1.68058 0 0 -428.193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 493000 -11975.7 -298.325 183.519 -298.325 -11200 503.612 185.652 498.022 -13681.5 GPRESSURE: 493000 353.138 -36.3263 113.357 -19.2724 679.958 488.173 261.544 245.139 -1519.34 PRESSAVG: 493000 472.313 -73.5547 43.3218 -73.5547 734.742 94.5445 56.2787 85.019 -1217.19 GPRESSAVG: 493000 476.148 -70.0563 37.1564 -75.2089 747.063 85.9181 52.6625 83.4115 -1221.67 TIMING: 493000 CPU: 11246.5, 0.0227202/step Wall: 11246.5, 0.0227202/step, 34.7557 hours remaining, 176.097656 MB of memory 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 6419.1208 12316.5207 5074.1702 250.4172 -113382.8344 1003.4329 0.9992 0.0000 35266.6952 -53051.4781 308.9848 -88318.1733 -52867.4653 309.3918 -12285.7515 -162.0803 454262.8746 -3.3765 0.5149 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 -6.87617 -12.9423 1.45549 0 0 -350.346 PRESSURE: 493100 -12031.8 -63.0547 146.303 -63.0547 -11139.3 344.881 152.361 341.808 -12951.3 GPRESSURE: 493100 484.073 -172.896 138.137 194.212 726.69 343.089 249.049 301.856 -979.242 PRESSAVG: 493100 360.929 -118.293 -83.829 -118.293 786.579 87.1594 -77.7181 78.2438 -1138.4 GPRESSAVG: 493100 365.176 -127.293 -89.0621 -127.27 776.762 90.97 -65.1079 70.2126 -1143.11 ENERGY: 493100 6340.4638 12468.0868 5085.7008 251.0532 -113384.0376 950.6953 2.4979 0.0000 35281.4502 -53004.0895 309.1141 -88285.5397 -52813.2951 308.9669 -12040.7944 77.1735 453831.2207 3.0356 -0.3894 SMD 493200 -6.61775 -12.6943 1.39851 0 0 -330.896 PRESSURE: 493200 -11984.4 76.0306 -163.789 76.0306 -11740.6 -70.7857 -145.881 -72.1381 -13273.4 GPRESSURE: 493200 486.463 -63.4506 -181.222 -122.772 604.594 -151.846 -289.369 -31.4452 -1269.49 PRESSAVG: 493200 336.959 -42.3273 -84.3501 -42.3273 867.601 122.738 -74.5855 121.838 -1260.07 GPRESSAVG: 493200 341.09 -42.3179 -87.8575 -36.8836 865.512 128.48 -83.8807 130.768 -1259.79 ENERGY: 493200 6262.5554 12335.7951 5083.5367 257.5499 -113339.1643 892.6887 3.0450 0.0000 35496.0319 -53007.9616 310.9942 -88503.9935 -52813.8951 309.9103 -12332.7988 -59.4791 453956.9415 -18.5021 -17.7308 SMD 493300 -6.77208 -12.584 0.987458 0 0 -188.447 PRESSURE: 493300 -12042.5 228.197 176.614 228.197 -11610.5 -348.912 190.632 -347.931 -13623.7 GPRESSURE: 493300 250.938 98.6807 125.073 117.01 364.955 -182.696 15.5737 -27.2586 -1353.08 PRESSAVG: 493300 388.824 -23.1433 6.40276 -23.1433 836.673 5.63504 23.715 7.5201 -1178.48 GPRESSAVG: 493300 373.254 -22.2729 12.9623 -19.4471 843.84 1.96028 24.8115 6.3493 -1173.48 ENERGY: 493300 6344.8224 12404.6854 5063.2388 247.3011 -113312.6292 958.7699 1.3571 0.0000 35257.1531 -53035.3013 308.9012 -88292.4544 -52852.0888 309.1237 -12425.5724 -245.7301 454130.7559 15.6726 14.5377 SMD 493400 -6.41059 -12.6235 1.59862 0 0 -401.109 PRESSURE: 493400 -11979.4 37.3063 -124.56 37.3063 -11660.2 -317.822 -110.036 -332.469 -13222.4 GPRESSURE: 493400 253.768 -51.1279 -143.551 -15.6685 280.022 -49.9815 102.775 -170.703 -1101.27 PRESSAVG: 493400 425.957 48.5717 -33.1091 48.5717 674.442 35.5013 -21.9811 30.1377 -1110.47 GPRESSAVG: 493400 431.316 41.4363 -22.5942 45.997 677.138 32.5106 -19.2945 28.2286 -1114.22 ENERGY: 493400 6433.0808 12398.8818 5032.0658 265.3647 -112876.8689 779.3426 1.6259 0.0000 34968.0047 -52998.5026 306.3679 -87966.5073 -52817.8267 308.8932 -12287.3357 -189.1609 454353.6430 -3.3569 -1.9207 SMD 493500 -6.59121 -12.7027 1.41278 0 0 -336.896 PRESSURE: 493500 -12116.2 129.229 43.9096 129.229 -11658.1 -229.184 54.356 -240.903 -13103 GPRESSURE: 493500 55.2849 -3.39878 166.777 9.74389 309.965 -167.884 -0.575407 -149.272 -1103.75 PRESSAVG: 493500 366.58 9.05622 -0.915464 9.05622 713.361 -57.9355 9.16546 -71.0935 -1046.5 GPRESSAVG: 493500 367.883 1.3619 -3.34967 9.839 713.919 -61.2921 21.3337 -69.3637 -1045.74 ENERGY: 493500 6413.0327 12304.8876 5073.3405 247.1531 -112976.1854 767.4450 1.4777 0.0000 35165.1769 -53003.6717 308.0954 -88168.8487 -52818.4553 308.5165 -12292.4531 -246.1675 454327.6455 11.1481 12.0220 SMD 493600 -6.543 -12.5713 1.8078 0 0 -474.472 PRESSURE: 493600 -11755.7 33.9983 4.77463 33.9983 -11113.7 -22.5093 19.4648 -37.2959 -12973.7 GPRESSURE: 493600 500.313 -97.2297 136.26 -194.489 1011.95 65.6162 38.7338 10.495 -797.619 PRESSAVG: 493600 368.761 -77.7675 43.2319 -77.7675 783.114 4.72625 58.4182 -11.9888 -1155.58 GPRESSAVG: 493600 361.874 -68.2179 34.1002 -88.0706 774.639 9.98148 41.5215 -10.483 -1139.5 ENERGY: 493600 6348.7124 12247.0800 5078.2885 237.2109 -113358.4729 995.1851 2.9077 0.0000 35288.4519 -53160.6364 309.1755 -88449.0883 -52975.5629 308.9190 -11947.6810 238.2143 452810.8986 -1.2356 -0.9967 SMD 493700 -6.92692 -12.7536 1.49281 0 0 -365.392 PRESSURE: 493700 -12814.9 -33.4546 -442.982 -33.4546 -12210 -60.8639 -420.977 -64.3207 -13367.2 GPRESSURE: 493700 -97.5106 33.0222 -285.656 150.337 444.84 -8.801 -254.715 16.1605 -1088.92 PRESSAVG: 493700 384.579 -41.4992 -97.2704 -41.4992 721.309 -27.1139 -77.2795 -34.1448 -1089.64 GPRESSAVG: 493700 400.303 -41.1643 -94.1045 -18.9862 730.246 -29.2778 -78.2775 -25.7795 -1106.98 ENERGY: 493700 6439.7699 12296.6013 5022.7906 236.0326 -113490.4456 987.4797 4.4274 0.0000 35319.3620 -53183.9820 309.4463 -88503.3440 -53002.1716 309.2828 -12797.3464 -247.1951 453785.2679 5.4161 7.8556 SMD 493800 -6.4648 -12.7351 1.1874 0 0 -259.644 PRESSURE: 493800 -12429.1 -100.258 9.76244 -100.258 -11926.5 -189.976 37.0073 -205.7 -13789.2 GPRESSURE: 493800 148.495 10.8875 -31.9597 -65.1159 698.037 -40.61 21.699 -151.474 -1433.59 PRESSAVG: 493800 420.488 -45.6719 -187.046 -45.6719 772.816 -45.1346 -159.532 -57.4782 -1206.31 GPRESSAVG: 493800 408.263 -45.3946 -181.262 -64.8689 768.661 -38.2946 -155.423 -63.118 -1205.32 ENERGY: 493800 6483.9187 12453.5822 5087.8618 257.1115 -113635.2270 1055.4916 3.5971 0.0000 35197.9027 -53095.7614 308.3821 -88293.6641 -52916.8064 309.2375 -12714.9112 -195.6867 454039.0994 -4.3353 -9.4640 SMD 493900 -6.60486 -12.8702 1.54889 0 0 -385.57 PRESSURE: 493900 -11423.9 -249.441 81.3585 -249.441 -11467 -133.821 98.7748 -149.13 -13040.2 GPRESSURE: 493900 753.284 -92.1995 -61.8196 -115.17 742.116 -160.225 49.0178 -46.5567 -942.566 PRESSAVG: 493900 445.662 -75.3295 39.1306 -75.3295 666.539 50.7463 59.6579 40.2757 -1108.8 GPRESSAVG: 493900 444.51 -74.4816 25.1575 -67.5799 656.611 37.426 61.2257 35.9106 -1112.24 ENERGY: 493900 6355.7211 12253.2288 5042.4476 239.0175 -113514.8333 1091.9242 2.3774 0.0000 35305.1606 -53224.9561 309.3219 -88530.1168 -53036.7319 308.5840 -11977.0383 184.2782 453644.4765 1.1346 -3.7074 SMD 494000 -6.67858 -13.071 1.24609 0 0 -280.727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 494000 -12312.8 -180.184 129.523 -180.184 -11687.2 28.1683 147.664 13.0371 -13844.5 GPRESSURE: 494000 112.953 -102.77 114.043 -8.88366 502.19 92.4308 172.137 5.89149 -1699.28 PRESSAVG: 494000 434.932 -60.0871 -39.1914 -60.0871 742.839 -98.1628 -23.8539 -110.032 -1219.21 GPRESSAVG: 494000 433.839 -61.6668 -31.4822 -63.7342 749.122 -91.7718 -26.1332 -100.581 -1214.19 TIMING: 494000 CPU: 11269.3, 0.0227814/step Wall: 11269.3, 0.0227814/step, 34.8429 hours remaining, 176.097656 MB of memory 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 6344.8943 12324.4987 5061.8082 231.6159 -113619.5883 1105.0131 1.4545 0.0000 35280.7711 -53269.5325 309.1082 -88550.3036 -53081.2544 309.1443 -12614.8434 -361.3799 454817.8736 -13.8114 -10.4092 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 -6.44824 -12.7732 1.49875 0 0 -368.847 PRESSURE: 494100 -12485.6 -278.352 -213.468 -278.352 -11261.9 62.703 -194.82 56.2902 -13696.2 GPRESSURE: 494100 128.862 -279.442 89.1379 -44.8438 645.145 22.8909 -123.445 154.778 -1546.71 PRESSAVG: 494100 422.874 -3.78651 -93.0792 -3.78651 845.026 -52.6564 -75.9466 -63.1491 -1247.39 GPRESSAVG: 494100 429.492 0.961829 -90.0323 -8.37487 845.042 -54.7002 -84.2554 -75.578 -1245.84 ENERGY: 494100 6365.9444 12292.2210 5103.4775 233.3476 -113452.2393 1010.5561 2.3400 0.0000 35191.1457 -53253.2069 308.3229 -88444.3526 -53067.8856 309.4184 -12481.2485 -257.5672 455075.8811 6.8361 9.5643 SMD 494200 -6.54164 -12.7314 1.53877 0 0 -383.097 PRESSURE: 494200 -12485.8 -104.281 -302.469 -104.281 -11514.6 180.21 -297.351 177.5 -13562.1 GPRESSURE: 494200 -225.781 -77.718 -142.148 140.76 418.015 110.896 -10.6726 -57.9555 -1764.02 PRESSAVG: 494200 433.397 -19.6629 -87.3124 -19.6629 782.612 44.4614 -74.3464 39.8448 -1173.81 GPRESSAVG: 494200 425.654 -20.1128 -88.7531 -10.0775 775.089 40.1909 -63.4788 47.648 -1178.07 ENERGY: 494200 6299.3521 12137.6681 5076.7016 261.1116 -113049.5216 709.5375 1.5957 0.0000 35281.3909 -53282.1642 309.1136 -88563.5551 -53096.5914 309.2724 -12520.8464 -523.9294 454860.6107 14.0656 7.5572 SMD 494300 -6.56119 -12.9171 1.31136 0 0 -304.444 PRESSURE: 494300 -11860 -49.2013 58.238 -49.2013 -11790.9 272.566 71.1662 267.077 -13200.2 GPRESSURE: 494300 324.25 -50.238 -142.136 -114.361 292.773 62.315 110.597 -65.5972 -1378.65 PRESSAVG: 494300 405.304 -84.038 -77.2559 -84.038 658.584 40.3455 -65.1934 34.5542 -1086.06 GPRESSAVG: 494300 406.103 -83.8565 -77.1809 -94.0879 665.978 50.6897 -67.5697 30.326 -1086.16 ENERGY: 494300 6355.0255 12301.9412 5004.7041 251.4614 -113217.5614 840.9184 1.1303 0.0000 35198.3203 -53264.0601 308.3858 -88462.3804 -53073.2395 308.7972 -12283.6929 -253.8773 454004.1555 -7.3912 -4.6925 SMD 494400 -6.24071 -12.5454 1.63146 0 0 -415.993 PRESSURE: 494400 -12179.9 -366.902 -269.702 -366.902 -11418.5 -133.174 -249.58 -137.987 -13070.7 GPRESSURE: 494400 465.262 -403.806 -338.271 -355.006 870.515 11.8587 -290.31 -189.256 -1032.63 PRESSAVG: 494400 430.191 -22.2336 -88.524 -22.2336 661.262 1.95945 -73.5596 -1.29407 -1130.02 GPRESSAVG: 494400 435.191 -29.977 -92.4226 -11.9923 666.954 4.1663 -72.4743 5.89458 -1122.43 ENERGY: 494400 6462.0196 12242.7963 5066.7475 248.6676 -113646.6748 1151.4359 1.6664 0.0000 35100.6393 -53372.7022 307.5300 -88473.3415 -53193.2360 309.5777 -12223.0296 101.0481 452845.2711 -12.8545 -6.7624 SMD 494500 -6.59689 -12.7195 1.18263 0 0 -260.416 PRESSURE: 494500 -11867.2 -41.333 -688.613 -41.333 -11502.8 -329.667 -678.819 -332.587 -13068.3 GPRESSURE: 494500 646.034 -55.2943 -553.462 -27.1158 901.043 -82.0167 -328.332 -142.335 -1011.35 PRESSAVG: 494500 454.781 -51.69 -111.196 -51.69 603.167 -72.6304 -89.5314 -77.3697 -1160.91 GPRESSAVG: 494500 451.652 -45.764 -104.631 -57.2475 597.956 -77.1833 -81.36 -80.5565 -1164.56 ENERGY: 494500 6278.4274 12294.6985 5040.2720 251.3347 -113610.5573 1078.4903 1.5942 0.0000 35224.8682 -53440.8721 308.6184 -88665.7402 -53247.1069 308.9752 -12146.1018 178.5766 452535.2729 -34.3193 -38.3186 SMD 494600 -6.89343 -12.5529 1.30874 0 0 -304.576 PRESSURE: 494600 -11447.5 -187.574 -180.656 -187.574 -11677.1 -46.7206 -165.589 -46.4652 -13251.1 GPRESSURE: 494600 746.281 -87.6218 -23.695 12.7422 608.894 127.568 -32.909 25.1559 -1072.93 PRESSAVG: 494600 527.843 -99.2144 -125.753 -99.2144 666.058 -69.3184 -115.794 -70.2831 -1188.51 GPRESSAVG: 494600 521.556 -112.913 -129.772 -80.4606 670.514 -67.4054 -109.674 -74.9861 -1186.78 ENERGY: 494600 6301.5724 12220.7460 5045.8937 249.4789 -113346.5774 895.0934 3.2100 0.0000 35139.0520 -53491.5311 307.8665 -88630.5831 -53306.4970 308.3091 -12125.2390 94.0816 452534.1061 1.7980 1.7634 SMD 494700 -7.17916 -12.7483 1.83637 0 0 -488.219 PRESSURE: 494700 -11945 5.44391 -240.34 5.44391 -11596.9 -61.2667 -229.262 -54.0264 -13925.8 GPRESSURE: 494700 340.319 178.062 -200.29 36.2986 593.377 -104.32 -207.092 -55.8381 -1617.15 PRESSAVG: 494700 469.839 -45.6206 -22.2719 -45.6206 756.331 10.1317 -7.52554 14.6627 -1202.96 GPRESSAVG: 494700 473.314 -25.5326 -20.5535 -46.7183 747.595 13.0849 -20.2321 18.6581 -1196.1 ENERGY: 494700 6327.5299 12188.4234 5052.0560 239.1117 -113600.6086 963.0347 3.2128 0.0000 35338.5739 -53488.6661 309.6146 -88827.2401 -53301.3279 308.4812 -12489.2121 -227.8178 453107.5236 7.7379 8.2697 SMD 494800 -6.69495 -12.9091 1.93112 0 0 -521.482 PRESSURE: 494800 -11720.2 -75.5441 -57.9749 -75.5441 -11285.2 108.857 -55.6422 109.87 -13001.1 GPRESSURE: 494800 492.683 81.2897 32.8931 13.1187 720.054 -16.2606 -45.4614 21.3074 -995.517 PRESSAVG: 494800 361.986 31.2613 -60.16 31.2613 717.669 82.6078 -53.1236 84.8877 -1099.97 GPRESSAVG: 494800 359.132 21.3695 -55.2631 28.6839 716.31 79.7004 -61.2283 79.4237 -1109.95 ENERGY: 494800 6293.9403 12211.8296 5083.0943 248.5912 -113362.3326 1062.0994 2.6072 0.0000 35075.5785 -53384.5921 307.3104 -88460.1706 -53198.0409 308.3140 -12002.1638 72.4065 453529.3086 -6.7724 -11.5014 SMD 494900 -6.50468 -12.7799 1.61608 0 0 -412.384 PRESSURE: 494900 -11803.1 183.375 -388.864 183.375 -11879.4 190.11 -381.059 200.579 -13277.3 GPRESSURE: 494900 482.891 140.891 -270.459 -48.1687 250.701 84.9021 -173.559 198.829 -1182.22 PRESSAVG: 494900 495.499 12.4883 -12.6159 12.4883 705.094 93.526 -8.66009 97.2771 -1176.45 GPRESSAVG: 494900 494.897 9.70158 -14.2966 1.88 712.378 79.5812 10.3856 107.772 -1169.82 ENERGY: 494900 6432.7330 12305.1750 5088.2703 237.4577 -113435.8005 955.7553 4.0532 0.0000 34963.6353 -53448.7206 306.3296 -88412.3560 -53267.7596 307.7768 -12319.9362 -149.5428 453464.8823 8.0465 12.4851 SMD 495000 -6.49707 -12.8127 1.57232 0 0 -397.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 495000 -11817 84.0685 -172.905 84.0685 -11393.6 -394.349 -166.378 -385.934 -13575.9 GPRESSURE: 495000 622.783 -32.7815 2.57577 127.198 847.513 -275.344 -55.8685 -83.696 -1224.68 PRESSAVG: 495000 444.298 50.045 -3.67521 50.045 783.843 88.5368 8.83305 93.3598 -1236.85 GPRESSAVG: 495000 453.525 49.4211 -3.86466 55.1142 786.141 107.112 3.95137 96.5548 -1238.43 TIMING: 495000 CPU: 11292, 0.0227162/step Wall: 11292, 0.0227162/step, 34.7368 hours remaining, 176.097656 MB of memory 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 6365.4546 12125.7283 5021.4645 251.4030 -113679.5719 1292.5777 2.5323 0.0000 35119.1166 -53501.2949 307.6919 -88620.4115 -53317.3237 308.7119 -12262.1733 81.8726 453788.3411 -2.9017 0.4115 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 -6.74242 -12.9953 1.4987 0 0 -372.303 PRESSURE: 495100 -11796 -212.124 -130.721 -212.124 -11334.4 -46.7256 -127.361 -37.407 -12716.8 GPRESSURE: 495100 421.735 -138.469 -58.8045 -95.1013 779.038 75.9939 -49.089 147.116 -792.007 PRESSAVG: 495100 489.445 -14.1384 -105.293 -14.1384 766.68 -67.3448 -100.026 -56.5507 -1251.53 GPRESSAVG: 495100 480.901 -2.41369 -107.09 -24.2858 769.546 -78.1349 -110.987 -69.5673 -1258.62 ENERGY: 495100 6391.5620 12245.9658 5018.2614 226.2461 -113604.2459 1065.0549 1.2938 0.0000 35102.4018 -53553.4600 307.5454 -88655.8618 -53366.2948 308.0500 -11949.0918 136.2553 453764.4090 1.5304 -2.7229 SMD 495200 -6.44372 -12.8943 1.24984 0 0 -286.197 PRESSURE: 495200 -12248.2 164.822 -357.65 164.822 -11560.6 -146.348 -342.997 -142.552 -12916.5 GPRESSURE: 495200 151.171 208.692 -179.08 102.669 801.334 -30.896 -108.858 -77.2958 -1014.37 PRESSAVG: 495200 353.418 24.2466 -37.8992 24.2466 791.348 -16.2828 -29.1537 -9.29188 -1162.85 GPRESSAVG: 495200 357.046 14.9815 -45.0817 37.4985 785.102 -13.1509 -18.6525 -20.0047 -1148.67 ENERGY: 495200 6381.8896 12100.5760 5061.5469 250.0998 -113922.3817 1200.7448 1.3553 0.0000 35328.8535 -53597.3157 309.5294 -88926.1691 -53411.0731 308.2768 -12241.7767 -20.6231 454447.6951 -6.0263 -2.1745 SMD 495300 -6.59664 -12.602 1.63747 0 0 -421.205 PRESSURE: 495300 -11861.9 -1.40713 38.6659 -1.40713 -11817.9 97.8176 49.9425 113.725 -13124.8 GPRESSURE: 495300 521.058 11.3938 -86.1374 -205.63 523.744 -240.887 -13.6457 -160.116 -1094.78 PRESSAVG: 495300 433.573 80.2782 52.3106 80.2782 599.002 -43.9429 65.2509 -31.9455 -1097.54 GPRESSAVG: 495300 438.107 85.1865 49.3092 57.1699 597.065 -36.8711 63.401 -27.5142 -1096.62 ENERGY: 495300 6343.9995 12087.0244 5124.7811 258.6803 -113492.9691 1246.3629 2.1731 0.0000 34971.0236 -53458.9241 306.3944 -88429.9477 -53274.9011 307.1425 -12268.2002 -16.6597 454256.7754 -21.6561 -20.4837 SMD 495400 -6.62086 -13.0914 1.25774 0 0 -289.637 PRESSURE: 495400 -12425.1 170.819 -357.487 170.819 -11862.4 164.91 -337.271 162.124 -13184.9 GPRESSURE: 495400 -38.8336 144.632 -195.738 165.358 639.681 2.1746 -7.09598 41.1253 -1134.24 PRESSAVG: 495400 332.954 13.5543 83.6479 13.5543 709.103 115.717 98.5498 122.602 -1025.85 GPRESSAVG: 495400 329.818 2.90172 87.532 29.4749 714.92 102.539 103.961 130.796 -1041.24 ENERGY: 495400 6257.1934 12099.4959 5027.1915 243.0480 -113447.3141 1031.5669 2.2173 0.0000 35344.9218 -53441.6793 309.6702 -88786.6011 -53246.5273 307.7805 -12490.8256 -177.7980 454243.8852 5.4038 1.1643 SMD 495500 -6.77331 -13.0516 1.0483 0 0 -217.225 PRESSURE: 495500 -12175.8 -264.784 77.6296 -264.784 -12004.1 122.256 90.1679 119.755 -13423.9 GPRESSURE: 495500 175.031 -132.331 133.745 -52.2669 298.127 -26.9991 26.3679 156.912 -1283.72 PRESSAVG: 495500 445.489 24.6734 -80.1084 24.6734 689.469 58.9261 -61.1129 55.1171 -1093.99 GPRESSAVG: 495500 452.459 27.9251 -70.8457 28.0767 687.283 62.745 -67.5732 62.9898 -1092.57 ENERGY: 495500 6340.5193 12108.2750 5050.0518 237.0832 -113163.4443 889.3966 2.4542 0.0000 35192.0372 -53343.6270 308.3307 -88535.6642 -53157.3989 307.6412 -12534.6058 -270.1883 455348.8277 13.6576 15.7255 SMD 495600 -6.65069 -12.5967 1.68266 0 0 -437.948 PRESSURE: 495600 -11728.8 -11.5748 34.7476 -11.5748 -11426.2 174.47 48.6041 176.849 -12834.1 GPRESSURE: 495600 628.294 150.585 74.1017 175.476 1186.76 70.4675 -9.28004 143.471 -861.365 PRESSAVG: 495600 430.849 -42.1514 8.7353 -42.1514 663.388 11.3123 23.2013 10.2083 -1109.59 GPRESSAVG: 495600 419.531 -26.1436 -2.847 -51.675 664.212 16.5287 18.014 3.0908 -1103.03 ENERGY: 495600 6329.0551 12153.5538 5061.8840 256.9380 -113580.5256 1290.2740 4.3383 0.0000 35215.8936 -53268.5887 308.5398 -88484.4823 -53081.8104 308.0104 -11996.3605 317.8965 453843.4709 -5.1192 -6.4305 SMD 495700 -6.68744 -12.9714 1.79133 0 0 -476.047 PRESSURE: 495700 -11587.5 -261.816 123.523 -261.816 -11338 199.421 141.101 209.45 -12749.8 GPRESSURE: 495700 896.563 -116.408 145.261 -201.303 1160.42 149.18 52.6631 -11.7933 -840.835 PRESSAVG: 495700 348.432 -27.0431 26.2768 -27.0431 811.206 91.5426 41.1995 94.0861 -1141.73 GPRESSAVG: 495700 354.595 -36.2605 28.3375 -27.8451 806.292 91.4279 43.2095 94.5808 -1149.57 ENERGY: 495700 6405.9367 12249.8980 5037.1237 252.4660 -113677.4308 1420.5682 3.1666 0.0000 35098.3616 -53209.9099 307.5100 -88308.2716 -53032.4740 308.3582 -11891.7645 405.3820 454274.6712 5.9683 3.7734 SMD 495800 -6.73497 -12.9332 1.94287 0 0 -529.037 PRESSURE: 495800 -11837.3 -111.918 -92.8201 -111.918 -11969.8 122.706 -86.9958 136.539 -13374 GPRESSURE: 495800 303.829 -246.772 5.79662 -271.065 35.5094 95.6574 -28.76 100.945 -1254.24 PRESSAVG: 495800 530.138 -186.117 87.7833 -186.117 606.889 -42.9207 100.736 -31.1347 -1106.4 GPRESSAVG: 495800 521.231 -179.561 92.9258 -184.788 605.752 -38.7282 97.4777 -43.0015 -1099.43 ENERGY: 495800 6350.3626 12223.4539 5000.1449 252.9878 -113284.4172 974.1689 2.5232 0.0000 35209.4942 -53271.2816 308.4837 -88480.7758 -53089.7158 309.1458 -12393.6780 -304.9662 454495.7871 10.2090 9.1853 SMD 495900 -6.96183 -12.6925 2.11812 0 0 -590.266 PRESSURE: 495900 -11828.8 4.91405 203.758 4.91405 -11234.1 -304.174 201.224 -293.884 -13442.2 GPRESSURE: 495900 531.662 -138.111 209.854 -105.602 746.071 -6.14388 202.618 -105.743 -1149.55 PRESSAVG: 495900 465.324 -77.6007 84.4718 -77.6007 668.997 -20.5696 86.7227 -9.77366 -1140.77 GPRESSAVG: 495900 472.345 -93.3866 84.8984 -67.0683 673.67 -20.9804 82.8684 5.64203 -1138.48 ENERGY: 495900 6379.4724 12118.5950 5102.0006 256.7022 -113525.7189 1215.8251 1.8204 0.0000 35245.8707 -53205.4325 308.8024 -88451.3033 -53027.8008 308.6298 -12168.3768 42.7263 453642.6866 -2.1504 2.5128 SMD 496000 -6.76778 -12.5731 1.83207 0 0 -491.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 496000 -12432.6 -88.8702 148.308 -88.8702 -11928.2 -342.147 149.377 -337.852 -13539 GPRESSURE: 496000 68.0527 -77.7223 -122.05 -48.9446 298.7 -214.243 55.6682 -197.992 -1490.22 PRESSAVG: 496000 475.522 -108.633 161.813 -108.633 732.336 -143.689 160.151 -137.662 -1164.16 GPRESSAVG: 496000 480.507 -101.311 143.41 -101.359 729.468 -150.671 169.209 -135.054 -1171.41 TIMING: 496000 CPU: 11314.8, 0.0228105/step Wall: 11314.8, 0.0228105/step, 34.8747 hours remaining, 176.097656 MB of memory 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 6346.4167 12129.3502 5068.7129 226.4631 -113449.1293 1136.8243 1.1385 0.0000 35350.2341 -53189.9895 309.7168 -88540.2236 -53000.9493 308.8291 -12633.2679 -374.4888 454974.8741 14.5656 12.8545 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 -7.03932 -12.8554 1.27376 0 0 -297.636 PRESSURE: 496100 -11463.2 -193.293 405.26 -193.293 -11471.1 6.4455 408.937 1.80746 -13084.5 GPRESSURE: 496100 680.997 -230.837 218.412 159.163 922.4 45.7062 459.134 191.312 -1060.95 PRESSAVG: 496100 471.32 -26.6021 92.5054 -26.6021 636.925 -136.942 95.591 -137.01 -1090.68 GPRESSAVG: 496100 467.784 -19.3538 97.2221 -24.3354 648.728 -144.306 101.474 -142.286 -1095.94 ENERGY: 496100 6242.4455 12163.0843 5029.3090 244.5455 -113276.3960 1033.8599 1.0401 0.0000 35356.9186 -53205.1931 309.7753 -88562.1117 -53017.3446 309.3690 -12006.2905 180.8174 454425.7160 5.8551 6.8569 SMD 496200 -6.81423 -12.8623 1.65338 0 0 -429.86 PRESSURE: 496200 -11416.9 -437.992 -148.089 -437.992 -11097.7 -275.173 -147.446 -275.397 -12928.7 GPRESSURE: 496200 570.689 -5.26749 -140.438 -322.935 1024.07 -56.5686 55.307 -63.7571 -1061.49 PRESSAVG: 496200 435.486 -126.512 175.005 -126.512 756.822 -135.67 178.565 -137.931 -1184.47 GPRESSAVG: 496200 428.539 -124.083 183.308 -131.444 748.235 -136.174 178.155 -133.819 -1172.66 ENERGY: 496200 6206.4473 12196.8178 5079.9280 248.6813 -113428.7682 1238.4370 1.3534 0.0000 35270.6256 -53186.4778 309.0193 -88457.1034 -52991.7296 309.1922 -11814.4279 177.7575 454677.5453 2.6121 1.3719 LDB: ============= START OF LOAD BALANCING ============== 11328 LDB: ============== END OF LOAD BALANCING =============== 11328 SMD 496300 -6.79014 -13.1406 1.36855 0 0 -331.259 PRESSURE: 496300 -12098.8 9.06189 90.7539 9.06189 -11687.9 -143.415 102.107 -139.69 -13335.1 GPRESSURE: 496300 218.487 30.4635 142.322 -163.879 624.144 -20.461 98.9236 82.6008 -1420.62 PRESSAVG: 496300 552.344 -95.6397 181.099 -95.6397 737.797 118.197 189.577 119.417 -1283.58 GPRESSAVG: 496300 561.235 -97.5356 185.114 -112.556 731.053 126.325 170.709 115.506 -1280.39 ENERGY: 496300 6289.6937 12151.2538 5115.9850 233.6404 -113569.4881 1185.8855 3.0480 0.0000 35405.9700 -53184.0117 310.2051 -88589.9817 -52996.2537 308.8332 -12373.9371 -192.6638 454906.0504 2.1888 3.9653 LDB: ============= START OF LOAD BALANCING ============== 11330.3 LDB: TIME 11330.3 LOAD: AVG 1.55526 MAX 1.61705 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27536 LDB: TIME 11330.3 LOAD: AVG 1.55526 MAX 1.61705 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27536 LDB: ============== END OF LOAD BALANCING =============== 11330.3 SMD 496400 -6.85789 -13.1754 1.52921 0 0 -387.417 PRESSURE: 496400 -11686.8 94.5108 479.283 94.5108 -11634.2 -37.3126 484.595 -35.2034 -12890.5 GPRESSURE: 496400 476.04 -85.9815 276.794 -200.681 379.785 61.9783 427.79 -70.957 -1176.35 PRESSAVG: 496400 463.471 -72.3589 115.842 -72.3589 793.433 35.5328 124.126 38.2629 -1247.81 GPRESSAVG: 496400 457.183 -80.3167 110.752 -67.9024 793.431 37.7363 133.32 24.0735 -1247.92 ENERGY: 496400 6343.2311 12095.3933 5005.4280 255.4068 -113391.4164 1107.4758 2.1994 0.0000 35320.2737 -53262.0083 309.4543 -88582.2820 -53083.0906 309.3512 -12070.4883 -106.8404 455816.5794 3.0300 0.8991 SMD 496500 -6.7739 -13.1656 1.73588 0 0 -459.562 PRESSURE: 496500 -11476.7 281.543 102.408 281.543 -10951.2 134.439 105.355 136.993 -13313.3 GPRESSURE: 496500 853.937 -91.999 113.215 30.6135 824.925 79.3902 26.133 79.1602 -1259.82 PRESSAVG: 496500 453.762 -117.456 93.5686 -117.456 838.651 6.47884 97.9676 7.20515 -1243.41 GPRESSAVG: 496500 456.337 -120.748 98.3196 -118.478 836.443 11.7752 100.733 19.6491 -1249.41 ENERGY: 496500 6290.0443 12108.7075 5073.8824 251.7602 -113471.1105 1282.4024 1.0380 0.0000 35211.4516 -53251.8242 308.5008 -88463.2758 -53059.4012 308.2520 -11913.7234 139.6822 454574.6213 16.3337 14.4550 SMD 496600 -6.77964 -13.1745 1.80026 0 0 -482.275 PRESSURE: 496600 -11528.5 43.5181 275.111 43.5181 -10711.1 123.595 281.844 122.058 -13357.3 GPRESSURE: 496600 685.491 -61.1066 184.356 -29.9738 1037 107.437 122.648 161.671 -935.271 PRESSAVG: 496600 492.645 -102.347 12.3546 -102.347 638.312 185.464 16.0323 188.429 -1188.49 GPRESSAVG: 496600 494.67 -87.2089 13.2312 -108.051 645.797 177.809 12.0662 184.969 -1181.48 ENERGY: 496600 6391.1128 12187.7945 5050.0663 244.7723 -112953.5339 1045.5306 0.5972 0.0000 34723.6773 -53309.9830 304.2273 -88033.6603 -53134.2245 307.4115 -11865.6420 262.4072 455375.6639 -19.1787 -13.6707 SMD 496700 -7.00831 -13.136 1.471 0 0 -368.238 PRESSURE: 496700 -12175.9 -180.404 -63.7616 -180.404 -11497.3 -128.513 -60.3961 -122.881 -13663.1 GPRESSURE: 496700 318.361 -143.236 -78.4583 -70.1021 618.666 -97.1536 -13.4786 -73.8031 -1278.27 PRESSAVG: 496700 563.387 -44.345 -20.9224 -44.345 569.648 136.173 -12.2809 136.143 -1209.81 GPRESSAVG: 496700 569.163 -50.8483 -25.8975 -41.7088 582.595 141.608 -9.0938 132.39 -1208.48 ENERGY: 496700 6289.0164 12104.4190 5043.1067 244.7595 -113249.8425 1094.5232 0.5656 0.0000 35174.3844 -53299.0676 308.1761 -88473.4520 -53113.9148 307.6512 -12445.4079 -113.7479 454506.6996 -25.5915 -18.9060 SMD 496800 -7.02541 -13.1 1.53547 0 0 -390.984 PRESSURE: 496800 -12246.5 -246.032 -67.7118 -246.032 -11031 214.271 -63.0938 220.947 -13403 GPRESSURE: 496800 709.785 -180.974 -52.7429 -305.019 1227.22 219.742 57.2169 277.226 -1118.14 PRESSAVG: 496800 512.728 -203.197 25.3796 -203.197 707.451 101.682 24.6965 107.251 -1217.63 GPRESSAVG: 496800 510.265 -205.645 28.9882 -193.531 700.629 102.963 26.2054 117.709 -1219.07 ENERGY: 496800 6324.7485 12160.1224 5038.3898 251.4701 -113464.3851 1207.2110 0.6394 0.0000 35259.2055 -53222.5984 308.9192 -88481.8040 -53040.6110 308.8530 -12226.8206 272.9546 453639.5862 0.8506 -2.7238 SMD 496900 -6.902 -13.238 1.38009 0 0 -337.353 PRESSURE: 496900 -12213.8 83.8201 -145.975 83.8201 -11741.5 229.531 -132.946 235.366 -13497.7 GPRESSURE: 496900 439.238 110.752 -299.494 -20.7448 812.577 66.419 -190.703 153.963 -942.134 PRESSAVG: 496900 526.904 11.8164 -15.1024 11.8164 751.426 178.809 -6.99885 182.985 -1265.09 GPRESSAVG: 496900 525.806 12.8569 -16.0074 5.06693 746.471 180.282 -15.0535 173.345 -1276.94 ENERGY: 496900 6306.4887 12264.8150 4992.7102 246.1401 -113553.8818 1199.7421 1.7059 0.0000 35316.7847 -53225.4951 309.4237 -88542.2798 -53039.3346 309.2257 -12484.3460 103.2270 454558.6479 4.4124 -1.5526 SMD 497000 -6.81309 -13.1653 1.72291 0 0 -456.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 497000 -11917.5 -96.2485 15.322 -96.2485 -11189.9 -123.116 33.1178 -118.931 -13097.4 GPRESSURE: 497000 632.538 -205.999 37.7719 -190.176 1236.67 -140.741 -33.1014 -200.243 -953.343 PRESSAVG: 497000 443.312 -42.2132 -32.9204 -42.2132 768.586 40.7405 -19.0951 44.5801 -1143.35 GPRESSAVG: 497000 443.111 -49.6986 -31.7531 -42.7619 769.447 38.4989 -12.569 37.2058 -1144.3 TIMING: 497000 CPU: 11337.6, 0.0227927/step Wall: 11337.6, 0.0227927/step, 34.8412 hours remaining, 176.097656 MB of memory 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 6292.6800 12380.9745 5084.4201 250.1926 -113315.3402 1109.5477 1.6374 0.0000 34912.8160 -53283.0720 305.8844 -88195.8880 -53102.7562 307.6333 -12068.2493 305.2896 454493.7019 22.8509 22.7534 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 -6.69215 -12.9943 1.5674 0 0 -403.116 PRESSURE: 497100 -12109 -44.085 218.677 -44.085 -11030.4 134.526 231.581 129.686 -13310 GPRESSURE: 497100 270.275 61.7976 241.545 78.5397 1181.55 156.674 180.45 52.9058 -1210.14 PRESSAVG: 497100 590.759 -89.8354 -27.6794 -89.8354 689.263 -42.2288 -13.8382 -40.3932 -1207.92 GPRESSAVG: 497100 579.675 -81.3349 -26.8667 -85.7272 687.607 -50.3703 -11.9689 -24.5945 -1204.6 ENERGY: 497100 6421.6235 12135.7485 5046.1957 237.5614 -113601.2147 1379.3829 1.0309 0.0000 35145.9241 -53233.7477 307.9267 -88379.6718 -53058.2287 308.3502 -12149.7701 80.5617 454457.6115 24.0329 20.8945 SMD 497200 -6.99687 -12.9033 1.54849 0 0 -396.896 PRESSURE: 497200 -12026.1 -259.909 119.335 -259.909 -11706.6 -171.124 127.292 -174.61 -13039.9 GPRESSURE: 497200 478.297 -134.48 48.4151 -49.7706 355.208 -283.323 243.212 -238.916 -912.197 PRESSAVG: 497200 479.96 -76.5534 58.0244 -76.5534 747.007 -44.8911 67.8134 -50.91 -1199.04 GPRESSAVG: 497200 485.941 -78.8034 56.408 -77.0059 747.454 -37.9399 61.9565 -51.3257 -1199.24 ENERGY: 497200 6323.9814 12261.2930 5127.0869 236.9925 -113385.5128 1307.9158 1.2967 0.0000 34972.1137 -53154.8327 306.4039 -88126.9464 -52976.2593 308.5482 -12257.5396 -26.2307 456456.0794 9.3074 11.3860 SMD 497300 -7.06023 -12.6243 1.83075 0 0 -495.3 PRESSURE: 497300 -11709.7 -333.471 -132.725 -333.471 -11741.8 -111.751 -130.535 -113.432 -13253.1 GPRESSURE: 497300 386.347 -169.298 120.76 -184.671 494.715 116.58 94.9131 -69.3401 -1217.52 PRESSAVG: 497300 517.831 -126.285 43.5307 -126.285 646.763 -35.7071 47.2114 -35.4309 -1137.95 GPRESSAVG: 497300 521.776 -116.973 47.5982 -127.01 650.973 -44.0458 54.8297 -32.7722 -1136.13 ENERGY: 497300 6492.8701 12227.3057 5030.3349 245.3452 -113701.7854 1364.3010 1.3541 0.0000 35180.2913 -53159.9831 308.2278 -88340.2744 -52978.8056 308.3662 -12234.8377 -112.1537 456264.6977 8.8802 12.2047 SMD 497400 -7.29498 -12.5857 1.63005 0 0 -425.922 PRESSURE: 497400 -12186.2 -767.437 161.565 -767.437 -11494.2 -46.9991 170.463 -50.2758 -12958.5 GPRESSURE: 497400 308.153 -416.485 232.273 -456.686 615.109 -59.706 124.7 -9.95197 -1036.65 PRESSAVG: 497400 401.847 -202.778 -34.1911 -202.778 624.447 -0.638962 -27.8751 -1.0501 -1092.41 GPRESSAVG: 497400 400.59 -207.498 -30.8068 -197.549 628.757 4.00136 -29.7012 -7.61609 -1095.55 ENERGY: 497400 6466.9359 12226.1931 5104.6653 237.4979 -113466.4229 1222.8597 1.9137 0.0000 34990.6539 -53215.7034 306.5663 -88206.3573 -53041.2613 308.4987 -12212.9712 -37.7956 455458.2939 -22.0403 -22.0676 SMD 497500 -7.22066 -12.5281 1.77947 0 0 -478.179 PRESSURE: 497500 -11741.3 -486.613 68.7424 -486.613 -11785.9 -420.475 82.8652 -427.214 -12688.9 GPRESSURE: 497500 622.148 -131.761 187.679 -120.595 609.618 -513.004 167.507 -171.506 -883.147 PRESSAVG: 497500 349.422 -132.241 -7.80091 -132.241 638.179 -30.0254 2.28416 -38.8525 -1027.25 GPRESSAVG: 497500 348.194 -133.491 -3.83044 -134.464 631.237 -26.3693 -2.96777 -35.3303 -1022.01 ENERGY: 497500 6284.2278 12173.8695 5096.8080 246.7508 -113568.9648 1361.1623 1.6944 0.0000 35142.0910 -53262.3610 307.8931 -88404.4520 -53069.7494 307.8951 -12072.0298 116.2062 456528.7341 -13.2173 -14.1924 SMD 497600 -6.84089 -12.4219 1.84773 0 0 -502.239 PRESSURE: 497600 -12484.3 -457.681 -98.1907 -457.681 -12344.7 126.455 -85.2707 125.144 -13065.2 GPRESSURE: 497600 44.9254 -116.395 -43.4173 -240.276 -61.6565 250.853 12.3292 376.083 -1202.71 PRESSAVG: 497600 560.992 -88.8189 -3.82289 -88.8189 635.228 -111.507 10.3957 -114.198 -1148.53 GPRESSAVG: 497600 556.958 -95.1942 -8.16035 -89.117 632.369 -112.09 5.58451 -113.712 -1152.78 ENERGY: 497600 6287.0552 12192.2899 5063.5821 240.3962 -113520.5593 1197.4287 1.4846 0.0000 35269.2069 -53269.1157 309.0069 -88538.3226 -53086.4347 308.5955 -12631.3814 -406.4812 456345.6647 15.8957 12.1826 SMD 497700 -6.87009 -12.7 1.80621 0 0 -488.161 PRESSURE: 497700 -11943.9 -446.479 57.7037 -446.479 -11549.6 -45.509 69.1571 -50.8947 -13343 GPRESSURE: 497700 536.095 -144.864 202.391 -251.484 743.248 -66.4464 95.598 66.7378 -1158.54 PRESSAVG: 497700 408.526 -105.885 -16.62 -105.885 585.142 -56.5599 -6.14156 -61.4463 -1007.98 GPRESSAVG: 497700 412.943 -105.658 -19.7559 -110.31 585.804 -64.4889 6.84699 -69.3504 -1013.92 ENERGY: 497700 6303.5108 12256.7683 5068.2263 263.3726 -113634.4056 1298.5163 1.6178 0.0000 35174.7286 -53267.6649 308.1791 -88442.3935 -53083.6427 309.0815 -12278.8260 40.2668 455529.5833 -4.7718 -5.0594 SMD 497800 -6.49655 -12.8833 1.48193 0 0 -375.858 PRESSURE: 497800 -11842.3 -269.127 -332.456 -269.127 -11651.7 105.868 -315.082 86.0215 -13682.8 GPRESSURE: 497800 522.918 -138.381 -145.205 -139.899 668.591 46.2399 -119.401 -80.9061 -1222.25 PRESSAVG: 497800 325.764 -73.6712 -140.001 -73.6712 772.472 -93.3678 -124.93 -107.1 -1209.48 GPRESSAVG: 497800 325.947 -75.3013 -136.763 -65.3053 777.02 -77.9187 -133.707 -107.605 -1201.93 ENERGY: 497800 6296.3715 12127.5045 5100.6445 245.4030 -113431.9158 1236.1060 1.5169 0.0000 35130.8269 -53293.5426 307.7945 -88424.3695 -53113.6805 308.1824 -12392.2605 -10.2467 455020.1099 -37.0816 -32.9887 SMD 497900 -6.52307 -12.7873 1.71666 0 0 -457.75 PRESSURE: 497900 -12111.6 104.876 -272.714 104.876 -11491.5 -208.087 -253.95 -225.107 -12959.9 GPRESSURE: 497900 414.203 70.4331 -85.9538 83.6432 1021.37 -159.696 -248.807 -161.535 -682.872 PRESSAVG: 497900 505.401 -93.5226 -121.692 -93.5226 659.279 -58.7933 -103.751 -74.3766 -1150.99 GPRESSAVG: 497900 510.493 -101.466 -128.922 -107.888 655.858 -67.8541 -87.0826 -78.9334 -1155.58 ENERGY: 497900 6323.5014 12276.5388 5061.9761 246.5709 -113577.7323 1312.4262 3.3248 0.0000 35015.8338 -53337.5602 306.7870 -88353.3940 -53154.0033 308.2301 -12187.6545 250.9013 454621.2156 4.5649 3.5897 SMD 498000 -6.84463 -12.8976 1.75067 0 0 -469.912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 498000 -12608.7 -29.7981 -151.48 -29.7981 -11720.9 -257.416 -128.976 -269.951 -13340.3 GPRESSURE: 498000 61.3887 -197.375 -38.9297 -114.853 612.146 -189.214 23.8123 -157.958 -1447.96 PRESSAVG: 498000 455.469 -19.3278 -22.3534 -19.3278 598.168 -90.184 -2.86149 -104.481 -990.805 GPRESSAVG: 498000 454.042 -12.5293 -23.987 -17.0935 599.005 -99.6969 -3.01871 -87.4643 -988.677 TIMING: 498000 CPU: 11360.3, 0.0227615/step Wall: 11360.3, 0.0227615/step, 34.7871 hours remaining, 176.097656 MB of memory 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 6203.5593 12316.9560 5072.6342 270.8388 -113561.3209 1114.1222 2.7781 0.0000 35299.9920 -53280.4401 309.2766 -88580.4322 -53089.2274 308.8646 -12556.6506 -258.1420 455073.0721 20.9439 21.4566 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 -6.6502 -13.1501 1.59198 0 0 -415.132 PRESSURE: 498100 -11760.6 213.463 -239.242 213.463 -11704.4 -123.747 -219.407 -146.285 -12777.2 GPRESSURE: 498100 661.664 31.6893 -140.863 40.2136 552.811 -47.1629 -127.707 -94.1053 -993.479 PRESSAVG: 498100 542.866 -38.1352 -97.5803 -38.1352 683.518 -25.1659 -79.0515 -38.0999 -1176.99 GPRESSAVG: 498100 542.53 -30.4099 -91.0177 -38.3675 684.395 -16.6036 -92.4476 -32.7933 -1176.89 ENERGY: 498100 6331.0277 12206.2448 5039.3372 262.7985 -113797.3009 1270.9837 2.1611 0.0000 35459.6006 -53225.1472 310.6750 -88684.7478 -53037.6051 309.0731 -12080.7606 73.6653 454244.6484 16.4654 16.6775 SMD 498200 -6.78356 -13.0724 1.78447 0 0 -482.346 PRESSURE: 498200 -12132 241.873 57.7328 241.873 -11702.7 -85.5777 66.6487 -100.564 -13122 GPRESSURE: 498200 289.334 25.6874 -96.95 -1.34833 620.906 4.35214 64.0348 -139.982 -1109.37 PRESSAVG: 498200 436.674 -18.9621 40.5209 -18.9621 544.518 -85.9657 52.9741 -101.763 -994.973 GPRESSAVG: 498200 435.338 -29.4238 30.8886 -12.107 542.659 -73.0905 56.9653 -112.678 -996.493 ENERGY: 498200 6369.0432 12302.1863 5075.7146 251.3214 -113691.9388 1216.4016 1.8537 0.0000 35250.4872 -53224.9308 308.8428 -88475.4180 -53039.1350 309.4754 -12318.9118 -66.3770 455068.3225 -4.5938 -6.1652 SMD 498300 -6.83375 -13.2064 1.68976 0 0 -449.794 PRESSURE: 498300 -12288.1 -88.8086 -131.021 -88.8086 -11649.6 -92.6337 -120.709 -96.9247 -13630.5 GPRESSURE: 498300 440.283 -2.23238 -123.42 -171.897 685.112 -214.31 -94.5953 -238.474 -1284.07 PRESSAVG: 498300 591.836 29.0344 -43.4933 29.0344 612.573 -54.0851 -36.1491 -64.7522 -1227.88 GPRESSAVG: 498300 586.615 35.1913 -26.2803 23.6863 609.667 -68.2796 -40.3468 -66.9407 -1222.01 ENERGY: 498300 6358.3392 12216.0310 5057.9375 244.0498 -113624.5007 1271.1187 1.2692 0.0000 35276.3281 -53199.4271 309.0692 -88475.7553 -53014.7469 308.9146 -12522.7288 -52.8931 454426.0518 -7.8247 -8.5750 SMD 498400 -6.78535 -13.0321 1.70759 0 0 -456.333 PRESSURE: 498400 -12281.3 99.9811 -58.2932 99.9811 -11809.1 -142.281 -40.5495 -158.75 -14065.3 GPRESSURE: 498400 162.18 25.1954 2.75553 -39.8787 328.965 -150.83 -123.351 -150.958 -1688.33 PRESSAVG: 498400 640.42 47.3661 -84.4156 47.3661 649.461 -126.627 -70.1895 -135.441 -1202.3 GPRESSAVG: 498400 635.419 57.0431 -95.4028 54.6219 652.017 -125.511 -57.1422 -127.076 -1200.95 ENERGY: 498400 6325.9963 12237.9014 5042.2854 257.9224 -113501.7053 1279.1536 2.5994 0.0000 35106.0232 -53249.8237 307.5771 -88355.8469 -53065.0048 308.9938 -12718.6074 -399.0633 455617.6528 29.1936 28.8286 SMD 498500 -6.76143 -13.1941 1.709 0 0 -457.171 PRESSURE: 498500 -11207 257.779 -414.899 257.779 -11333.2 186.236 -390.24 175.87 -13438 GPRESSURE: 498500 935.373 228.293 -86.4405 58.1864 934.969 116.713 -104.598 -2.37154 -958.391 PRESSAVG: 498500 542.267 -18.513 -84.362 -18.513 642.599 -54.8968 -58.438 -69.9813 -1174.81 GPRESSAVG: 498500 542.252 -30.474 -80.2823 -18.7562 641.603 -46.9432 -64.9514 -76.6593 -1171.48 ENERGY: 498500 6368.4087 12308.5876 5044.0025 236.9535 -113664.7288 1201.7317 3.1935 0.0000 35281.0859 -53220.7654 309.1109 -88501.8513 -53032.9507 308.9769 -11992.7270 303.9836 455705.5782 3.3523 4.1239 SMD 498600 -6.83739 -13.297 1.63223 0 0 -430.851 PRESSURE: 498600 -11529 -409.215 25.4367 -409.215 -11686.4 -7.7591 45.7718 -10.2591 -13623.2 GPRESSURE: 498600 663.464 -148.144 18.9837 -41.8595 537.087 -28.5073 233.959 -21.6652 -1291.32 PRESSAVG: 498600 462.701 4.79002 81.6372 4.79002 575.079 -90.8312 103.839 -97.986 -1058.5 GPRESSAVG: 498600 470.346 7.53981 74.5003 18.1953 572.125 -84.694 108.354 -101.465 -1063.5 ENERGY: 498600 6358.9883 12196.7091 5071.9529 259.1354 -113607.3799 1348.8911 1.7490 0.0000 35118.5128 -53251.4414 307.6866 -88369.9541 -53059.8126 309.3075 -12279.5442 -30.2546 456185.2863 -6.9061 -7.0097 SMD 498700 -6.9051 -13.1554 1.7617 0 0 -476.174 PRESSURE: 498700 -11315.7 -541.624 15.8452 -541.624 -11283.9 -339.889 36.5376 -341.933 -12955.4 GPRESSURE: 498700 593.575 -34.9077 102.252 -179.629 894.581 -166.279 333.489 -143.899 -943.232 PRESSAVG: 498700 512.916 -24.1954 63.7387 -24.1954 615.263 -128.314 83.1048 -129.339 -1218.18 GPRESSAVG: 498700 508.168 -27.0844 58.5992 -31.4639 620.948 -133.199 73.702 -130.862 -1220.86 ENERGY: 498700 6336.1971 12232.6648 4985.4225 251.5345 -113585.7336 1233.6043 2.1029 0.0000 35288.6592 -53255.5484 309.1773 -88544.2075 -53072.2049 308.6973 -11851.6448 181.6412 454891.0024 -30.0007 -30.5818 SMD 498800 -6.94464 -13.4863 1.581 0 0 -413.749 PRESSURE: 498800 -10563.7 -301.152 211.78 -301.152 -11709.4 -448.78 237.02 -456.388 -13325 GPRESSURE: 498800 1224.89 -23.7292 117.276 -95.3966 731.95 -291.943 -61.9555 -287.67 -1223.46 PRESSAVG: 498800 578.697 0.143098 114.193 0.143098 636.341 -56.866 139.319 -62.9841 -1195.48 GPRESSAVG: 498800 590.191 7.90757 116.316 -14.7704 629.489 -61.6201 149.358 -48.5183 -1200.56 ENERGY: 498800 6306.2474 12337.9684 5058.2134 250.7548 -113381.8058 1044.7199 2.0809 0.0000 35119.8442 -53261.9767 307.6982 -88381.8209 -53073.7195 308.5307 -11866.0149 244.4619 455212.9081 6.5205 6.3735 SMD 498900 -6.82637 -13.3648 1.7689 0 0 -479.372 PRESSURE: 498900 -11957.3 -330.706 444.403 -330.706 -12468.7 -19.673 463.152 -33.0884 -13497.8 GPRESSURE: 498900 21.6987 -109.415 173.856 -242.505 220.803 187.845 224.301 -137.318 -1396.1 PRESSAVG: 498900 605.32 -63.4055 144.98 -63.4055 608.583 -191.199 163.227 -198.827 -1205.23 GPRESSAVG: 498900 607.598 -77.7582 149.419 -64.1695 610.997 -182.372 159.13 -219.171 -1192.87 ENERGY: 498900 6453.8485 12345.9317 5070.7780 229.1705 -113449.8224 1167.3632 2.3947 0.0000 34942.3929 -53237.9431 306.1435 -88180.3359 -53045.4762 308.1765 -12641.2986 -384.5335 454124.2820 2.8896 8.5751 SMD 499000 -7.09741 -13.3439 1.81478 0 0 -495.656 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 499000 -11583 -593.551 180.685 -593.551 -12008.9 -102.151 197.678 -112.297 -12911.6 GPRESSURE: 499000 691.12 -145.36 40.9592 -181.84 422.062 41.7659 89.6244 0.537447 -881.691 PRESSAVG: 499000 666.522 -153.794 55.4741 -153.794 582.803 -59.556 74.5149 -72.1567 -1230.53 GPRESSAVG: 499000 665.072 -147.989 56.7506 -140.568 584.504 -77.6829 77.0536 -58.8034 -1232.82 TIMING: 499000 CPU: 11383.1, 0.0227943/step Wall: 11383.1, 0.0227943/step, 34.8309 hours remaining, 176.097656 MB of memory 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 6363.3007 12345.4189 5047.3532 232.5850 -113700.2111 1233.1987 3.9202 0.0000 35134.0814 -53340.3532 307.8230 -88474.4345 -53156.2772 308.6291 -12167.8254 77.1633 454266.0859 6.2658 5.5843 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 -6.46733 -13.1252 1.85254 0 0 -509.121 PRESSURE: 499100 -12065.7 -219.698 188.53 -219.698 -12332.3 -445.485 214.555 -449.648 -13559.2 GPRESSURE: 499100 438.031 -100.615 200.66 -109.312 -23.9152 -207.276 224.748 -243.702 -1352.4 PRESSAVG: 499100 681.869 -55.7164 67.5071 -55.7164 551.661 -106.196 86.8203 -112.372 -1141.47 GPRESSAVG: 499100 681.56 -48.889 75.6857 -57.5097 553.427 -95.1986 75.3064 -109.605 -1145.44 ENERGY: 499100 6378.2210 12262.7795 5049.3108 254.2074 -113575.2336 1091.2607 2.2532 0.0000 35156.5429 -53380.6580 308.0198 -88537.2009 -53188.1847 308.3996 -12652.4149 -312.7616 455218.6218 30.6856 29.8483 SMD 499200 -7.05666 -12.8306 1.68605 0 0 -451.632 PRESSURE: 499200 -11755.2 -124.01 -151.924 -124.01 -11890.8 -320.819 -146.615 -318.854 -14051.1 GPRESSURE: 499200 275.01 -207.739 12.9823 -122.663 338.234 -246.724 -70.4424 -219.39 -1770.19 PRESSAVG: 499200 670.106 -91.8038 21.1 -91.8038 528.434 -169.83 35.0766 -166.071 -1168.17 GPRESSAVG: 499200 666.082 -95.9691 6.45104 -104.786 526.749 -177.544 54.9666 -166.268 -1163.74 ENERGY: 499200 6350.9243 12281.6329 5048.7091 231.2174 -113512.2201 1163.0416 0.5355 0.0000 35037.8914 -53398.2680 306.9802 -88436.1593 -53211.0194 307.9199 -12565.7038 -385.6502 455026.1935 10.1233 9.6975 SMD 499300 -6.95229 -13.2909 1.32891 0 0 -327.909 PRESSURE: 499300 -11680.6 -305.856 -17.6933 -305.856 -11627.5 8.94446 -16.2119 -2.73098 -13035.9 GPRESSURE: 499300 600.085 -171.847 -84.4 -159.241 674.076 126.774 29.4249 157.645 -903.595 PRESSAVG: 499300 540.214 -109.708 31.0684 -109.708 624.521 -222.079 35.0062 -226.035 -1219.92 GPRESSAVG: 499300 537.08 -111.61 39.7039 -95.5302 630.094 -221.941 29.9147 -234.946 -1221.74 ENERGY: 499300 6365.1190 12240.7549 5077.9678 247.3043 -113871.5660 1422.6782 0.5113 0.0000 35204.1373 -53313.0933 308.4368 -88517.2306 -53128.4335 308.9497 -12114.6545 123.5219 454414.4118 -18.3963 -18.1879 SMD 499400 -6.93213 -13.0631 1.27138 0 0 -308.272 PRESSURE: 499400 -12545.4 -72.7171 17.9038 -72.7171 -12254.3 -481.324 27.6319 -495.253 -13538.6 GPRESSURE: 499400 -175.953 -141.978 1.06532 40.0679 45.0449 -288.184 -128.542 -322.213 -1685.44 PRESSAVG: 499400 555.264 -30.1954 -1.52188 -30.1954 651.724 -107.148 4.89076 -119.766 -1177.79 GPRESSAVG: 499400 558.764 -27.2798 -3.00734 -28.966 642.174 -105.365 -6.76106 -115.966 -1181.39 ENERGY: 499400 6329.3793 12430.1926 5000.1156 230.5145 -113334.1249 793.9371 1.9646 0.0000 35274.6260 -53273.3951 309.0543 -88548.0212 -53084.8737 308.8799 -12779.4311 -605.4483 455261.0492 9.7318 6.5163 SMD 499500 -6.86904 -13.2689 1.11387 0 0 -253.899 PRESSURE: 499500 -11296.5 24.6278 -368.174 24.6278 -11127.9 -110.262 -360.669 -121.92 -12587.7 GPRESSURE: 499500 1307.77 15.551 -172.889 -9.21399 1180.26 22.7067 -221.247 -123.019 -680.235 PRESSAVG: 499500 546.578 -76.7524 -18.0755 -76.7524 647.38 -149.782 -8.21895 -165.758 -1186.83 GPRESSAVG: 499500 548.568 -75.0765 -13.0722 -77.4898 652.953 -150.787 1.4334 -161.978 -1181.24 ENERGY: 499500 6404.6609 12149.4699 5011.4345 256.8488 -113792.8918 1468.0830 1.0411 0.0000 35139.9747 -53361.3789 307.8746 -88501.3536 -53181.1369 308.9320 -11670.6784 602.5970 453959.8875 2.3770 6.7613 SMD 499600 -6.72371 -13.2964 1.37588 0 0 -345.269 PRESSURE: 499600 -12581.2 -337.46 -204.817 -337.46 -11768.4 -470.876 -184.851 -483.88 -13393.4 GPRESSURE: 499600 -123.795 -177.086 51.2369 -254.567 452.802 -293.406 -104.931 -411.515 -1604.72 PRESSAVG: 499600 476.166 -106.069 -15.7053 -106.069 689.321 -139.488 -2.60457 -150.416 -1229.64 GPRESSAVG: 499600 468.636 -102.797 -15.0442 -117.769 688.654 -136.035 -11.6908 -162.528 -1238.08 ENERGY: 499600 6401.9648 12334.4592 5020.3024 245.4076 -113166.6694 805.2164 1.0297 0.0000 35140.2332 -53218.0560 307.8769 -88358.2892 -53028.0382 308.7355 -12581.0239 -425.2391 455098.6284 -21.3859 -26.9286 SMD 499700 -6.90177 -13.2985 1.22751 0 0 -294.075 PRESSURE: 499700 -12159.9 46.7144 -67.5869 46.7144 -11585.3 -38.5912 -53.919 -51.0939 -13669.1 GPRESSURE: 499700 306.982 -45.3746 -26.9571 61.64 724.841 92.0074 -10.6647 -14.6809 -1455.8 PRESSAVG: 499700 496.223 -122.925 -135.06 -122.925 776.309 -97.54 -121.875 -107.638 -1267.32 GPRESSAVG: 499700 501.819 -120.579 -131.938 -109.124 766.391 -92.4523 -126.98 -100.706 -1264.25 ENERGY: 499700 6460.4922 12288.8040 5003.6460 258.6052 -113947.4113 1473.8112 1.6278 0.0000 35181.7800 -53278.6450 308.2409 -88460.4251 -53087.5283 309.2923 -12471.4322 -141.3262 454169.0654 1.7369 1.3211 SMD 499800 -6.76971 -12.9691 1.25541 0 0 -304.115 PRESSURE: 499800 -11602.6 -466.213 107.925 -466.213 -11442.4 178.371 127.687 164.301 -13880.8 GPRESSURE: 499800 789.818 -333.975 25.2411 -193.761 719.523 168.63 21.061 116.575 -1566.76 PRESSAVG: 499800 609.067 -79.5623 -121.479 -79.5623 636.454 -189.036 -104.032 -201.383 -1204.68 GPRESSAVG: 499800 609.232 -83.8036 -123.274 -89.831 646.883 -198.072 -94.3808 -188.664 -1204.13 ENERGY: 499800 6381.9438 12219.9295 5047.4571 247.4422 -113683.7248 1197.1287 3.5664 0.0000 35357.2994 -53228.9578 309.7787 -88586.2572 -53043.7573 309.1666 -12308.6158 -19.1393 455079.6939 13.6140 17.3274 SMD 499900 -6.82515 -13.2082 1.3342 0 0 -331.831 PRESSURE: 499900 -11730.8 25.4414 -325.118 25.4414 -11176.7 -154.497 -305.821 -170.524 -13487.2 GPRESSURE: 499900 562.262 128.669 -124.28 101.753 897.893 -125.272 138.115 -38.6465 -1313.01 PRESSAVG: 499900 575.773 -102.943 -98.1188 -102.943 652.542 -67.1586 -74.9963 -87.8506 -1269.26 GPRESSAVG: 499900 571.72 -102.871 -102.664 -97.1195 650.869 -76.7941 -66.9154 -89.7914 -1269.38 ENERGY: 499900 6363.3691 12220.7352 5055.2466 234.4804 -114040.6232 1480.2812 3.7663 0.0000 35339.5069 -53343.2374 309.6228 -88682.7443 -53158.6341 309.4601 -12131.5718 49.0481 454459.4327 -13.6475 -15.5978 SMDTITLE: TS CURRENT_POSITION FORCE SMD 500000 -6.78672 -13.3263 1.37638 0 0 -346.831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 500000 -11815.9 -62.5302 -145.796 -62.5302 -11218.5 35.8852 -121.004 9.72052 -13117.7 GPRESSURE: 500000 864.684 90.5095 -37.7859 -151.792 1038.11 202.167 -176.726 160.876 -828.143 PRESSAVG: 500000 535.228 -94.0218 -78.0052 -94.0218 670.669 -108.195 -56.5978 -128.333 -1238.45 GPRESSAVG: 500000 539.575 -82.0678 -76.1153 -103.883 663.464 -87.1422 -61.0952 -137.515 -1238.6 TIMING: 500000 CPU: 11405.8, 0.0227049/step Wall: 11405.8, 0.022705/step, 34.6881 hours remaining, 176.097656 MB of memory 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 6391.8556 12303.1208 5010.8471 250.4513 -113804.6272 1253.1781 3.8796 0.0000 35216.3355 -53374.9591 308.5436 -88591.2946 -53188.2447 309.2221 -12050.6839 358.2181 454247.2782 -10.8508 -11.8544 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 -6.93017 -13.3695 1.21214 0 0 -290.122 PRESSURE: 500100 -11808.5 -89.1765 -296.73 -89.1765 -11712 -30.5137 -275.691 -46.0411 -13313.8 GPRESSURE: 500100 688.888 -248.288 -134.589 -109.606 606.027 -111.829 -12.216 -108.04 -1407.18 PRESSAVG: 500100 579.154 24.7093 -43.7919 24.7093 629.998 -33.5223 -22.5915 -52.2659 -1154.75 GPRESSAVG: 500100 577.503 10.556 -42.7419 26.5079 645.363 -38.2191 -17.0847 -46.7537 -1153.79 ENERGY: 500100 6437.3224 12364.6252 5033.7109 259.9708 -113693.4876 1144.2858 2.5541 0.0000 35087.4456 -53363.5728 307.4144 -88451.0184 -53183.5612 308.2295 -12278.1184 -37.4215 454087.4322 18.1346 23.0255 SMD 500200 -7.01721 -13.216 1.28333 0 0 -315.203 PRESSURE: 500200 -11587.3 194.016 108.592 194.016 -11841.8 -268.896 120.125 -284.758 -12884.4 GPRESSURE: 500200 795.546 275.612 135.393 96.5993 693.631 -312.567 146.829 -334.808 -901.371 PRESSAVG: 500200 527.081 -79.6191 -17.6386 -79.6191 684.854 -122.72 -1.63595 -139.062 -1214.58 GPRESSAVG: 500200 522.54 -85.62 -21.0225 -74.6182 673.464 -127.167 -8.93857 -134.35 -1213.97 ENERGY: 500200 6366.2879 12242.6874 5074.5201 267.1122 -113691.0805 1244.2547 2.0844 0.0000 35026.6299 -53467.5039 306.8815 -88494.1338 -53282.5566 308.0465 -12104.5256 195.9356 454355.9797 -0.8803 -5.9904 LDB: ============= START OF LOAD BALANCING ============== 11419 LDB: ============== END OF LOAD BALANCING =============== 11419 SMD 500300 -6.85241 -13.2608 1.20871 0 0 -289.625 PRESSURE: 500300 -11238.6 16.1664 -14.02 16.1664 -11203.5 -289.119 10.7974 -307.763 -12763.3 GPRESSURE: 500300 1125.05 15.7784 109.05 53.93 1184.82 -133.075 134.145 -203.752 -820.99 PRESSAVG: 500300 591.524 -29.8171 -105.389 -29.8171 613.683 8.56357 -83.2596 -12.1223 -1233.29 GPRESSAVG: 500300 595.012 -20.6375 -104.054 -25.8296 610.69 0.915443 -80.4633 -19.7159 -1232.97 ENERGY: 500300 6354.8323 12363.5586 4996.3886 240.6272 -113944.5861 1410.4828 5.4340 0.0000 35047.9998 -53525.2627 307.0688 -88573.2625 -53336.6562 308.3996 -11735.1184 496.2931 452528.2046 -9.3602 -9.0886 LDB: ============= START OF LOAD BALANCING ============== 11421.3 LDB: TIME 11421.3 LOAD: AVG 1.57513 MAX 1.64315 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29412 LDB: TIME 11421.3 LOAD: AVG 1.57513 MAX 1.64315 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29412 LDB: ============== END OF LOAD BALANCING =============== 11421.3 SMD 500400 -6.71012 -13.2883 1.37777 0 0 -348.704 PRESSURE: 500400 -11190.1 33.9462 -604.843 33.9462 -10948.6 -429.527 -581.079 -450.843 -13206.6 GPRESSURE: 500400 699.973 -2.39887 -323.732 33.5077 1115.64 -444.513 -229.383 -363.036 -972.476 PRESSAVG: 500400 575.512 -30.4769 -178.822 -30.4769 661.614 -179.907 -157.163 -200.453 -1223.95 GPRESSAVG: 500400 575.052 -27.3321 -177.024 -37.7461 674.841 -158.149 -152.447 -203.674 -1230.93 ENERGY: 500400 6244.9454 12310.1944 5064.4868 248.8493 -113811.4564 1371.8918 2.3456 0.0000 35016.0320 -53552.7111 306.7887 -88568.7431 -53363.2249 308.0192 -11781.7785 281.0441 452925.2345 4.3916 6.3194 SMD 500500 -6.71767 -13.3088 1.47401 0 0 -382.484 PRESSURE: 500500 -12320.9 -449.447 -366.412 -449.447 -11947.5 297.928 -343.393 274.342 -14230.9 GPRESSURE: 500500 -375.83 -218.289 1.10529 -106.903 227.38 208.061 -143.681 111.184 -2164.62 PRESSAVG: 500500 519.114 4.90128 -128.721 4.90128 741.388 -51.8521 -107.382 -71.7035 -1234.59 GPRESSAVG: 500500 521.709 -4.89277 -128.329 10.7826 735.091 -62.1132 -104.241 -72.3464 -1227.85 ENERGY: 500500 6325.1127 12310.0918 5011.0183 257.9616 -113365.5736 830.7545 2.9611 0.0000 35056.4563 -53571.2173 307.1429 -88627.6736 -53382.5276 308.0071 -12833.1389 -771.0244 455046.1677 8.6382 9.6502 SMD 500600 -6.69637 -13.2338 1.75211 0 0 -479.445 PRESSURE: 500600 -11697.9 25.6275 -459.266 25.6275 -11674.3 125.934 -440.142 100.218 -13247.1 GPRESSURE: 500600 892.479 -70.7166 -133.875 106.933 1030.41 282.047 -312.738 86.1885 -1152.24 PRESSAVG: 500600 536.611 -35.9431 -67.9415 -35.9431 707.034 63.4442 -50.7975 41.3904 -1262.75 GPRESSAVG: 500600 540.859 -33.4683 -66.632 -40.3628 707.855 59.8481 -61.5282 43.2368 -1270.99 ENERGY: 500600 6265.2778 12142.1131 5038.3445 232.8867 -113781.8162 1311.8031 2.9375 0.0000 35179.1206 -53609.3328 308.2176 -88788.4534 -53423.0255 307.5012 -12206.4220 256.8810 454087.8674 -6.3697 -7.4262 SMD 500700 -6.72271 -13.2636 1.578 0 0 -419.306 PRESSURE: 500700 -11776.8 -3.75898 -137.55 -3.75898 -12361.5 118.468 -113.104 100.687 -12981 GPRESSURE: 500700 540.483 -33.2492 -116.655 -132.268 383.271 313.809 -60.4839 177.163 -954.548 PRESSAVG: 500700 641.421 73.6363 -172.964 73.6363 678.031 96.3368 -151.64 71.1604 -1214.28 GPRESSAVG: 500700 635.796 74.393 -168.894 67.4384 684.083 91.8055 -150.878 64.5279 -1209.32 ENERGY: 500700 6388.5424 12218.3140 4995.1840 245.7706 -113753.1143 1181.5373 2.5388 0.0000 35064.1400 -53657.0872 307.2102 -88721.2272 -53470.6144 307.8686 -12373.0913 -10.2644 453813.7074 35.0586 36.8522 SMD 500800 -7.14479 -13.0264 1.37303 0 0 -348.447 PRESSURE: 500800 -11618 -5.68124 -453.207 -5.68124 -12330.3 -112.214 -434.479 -126.346 -13180.6 GPRESSURE: 500800 479.415 -75.3449 -316.893 -37.0966 204.029 8.21422 -230.19 38.7919 -1032.46 PRESSAVG: 500800 684.699 15.6829 -109.929 15.6829 590.99 4.4691 -90.2456 -10.0932 -1203.17 GPRESSAVG: 500800 677.179 14.4808 -117.469 13.4968 587.109 10.5428 -89.667 -6.9391 -1198.46 ENERGY: 500800 6342.8197 12362.7341 5002.3528 254.1114 -113716.4632 1209.2435 2.5078 0.0000 34975.7875 -53566.9062 306.4361 -88542.6938 -53379.4010 307.8922 -12376.3064 -116.3388 454598.9775 24.1742 21.9441 SMD 500900 -6.90575 -13.2838 1.58964 0 0 -424.044 PRESSURE: 500900 -11614.4 -314.938 -154.089 -314.938 -11902.2 269.28 -146.253 264.347 -13235.4 GPRESSURE: 500900 671.108 -122.871 -146.755 -222.963 447.522 133.511 -84.7375 65.1055 -936.514 PRESSAVG: 500900 596.839 108.462 -122.526 108.462 622.371 21.0566 -108.456 14.4163 -1193.09 GPRESSAVG: 500900 605.534 105.152 -122.011 114.137 612.191 21.9871 -110.237 12.5054 -1193.43 ENERGY: 500900 6359.4724 12220.6793 5023.3371 227.1851 -113431.1230 1115.0845 1.2771 0.0000 34950.0859 -53534.0016 306.2109 -88484.0875 -53349.6936 307.0798 -12250.6415 60.7057 454321.8553 8.7076 8.0972 SMD 501000 -6.82565 -13.3593 1.72832 0 0 -472.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 501000 -11437.3 -110.203 209.291 -110.203 -11396.5 22.5559 219.628 18.4991 -13599.5 GPRESSURE: 501000 752.416 36.3239 85.9227 -40.7789 824.45 -148.464 99.2759 13.3579 -1308.49 PRESSAVG: 501000 542.486 -38.5888 -81.4755 -38.5888 491.821 47.5389 -68.2708 37.9052 -1072.2 GPRESSAVG: 501000 539.081 -31.093 -76.2453 -45.82 496.9 44.0263 -70.6172 31.223 -1076.36 TIMING: 501000 CPU: 11428.5, 0.0226873/step Wall: 11428.5, 0.0226873/step, 34.6548 hours remaining, 176.097656 MB of memory 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 6326.9679 12287.6950 5010.2047 233.9334 -113647.6270 1145.5091 0.7136 0.0000 35056.7037 -53585.8997 307.1450 -88642.6033 -53405.0470 306.8617 -12144.4056 89.4584 454897.5898 -12.6295 -13.4585 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 -6.69805 -13.2951 1.6878 0 0 -458.839 PRESSURE: 501100 -12198.6 239.301 -50.8546 239.301 -11806.7 230.033 -35.3774 214.838 -13465.5 GPRESSURE: 501100 398.088 152.024 -42.7207 -37.2079 560.679 220.363 1.57197 248.605 -1295.51 PRESSAVG: 501100 517.75 -17.3254 -38.562 -17.3254 644.201 75.8962 -27.7294 66.7846 -1206.91 GPRESSAVG: 501100 523.493 -21.554 -46.4609 -7.09757 643.269 80.9081 -25.3835 70.0582 -1208.69 ENERGY: 501100 6415.0028 12224.9290 4980.3234 246.2626 -113542.7010 1138.8329 1.1078 0.0000 35053.4924 -53482.7501 307.1169 -88536.2425 -53303.7811 307.8921 -12490.2671 -112.2477 454349.4748 -14.9871 -13.9767 SMD 501200 -7.07684 -13.3469 1.58132 0 0 -422.195 PRESSURE: 501200 -11678.8 29.3109 -166.803 29.3109 -12125.1 48.9163 -154.252 30.3637 -13431.6 GPRESSURE: 501200 535.675 -147.551 -26.0275 -139.753 540.898 9.00777 22.1151 20.8192 -1212.54 PRESSAVG: 501200 490.271 -45.6913 -25.8035 -45.6913 708.322 131.057 -10.9202 119.153 -1132.56 GPRESSAVG: 501200 485.343 -47.0672 -22.5897 -49.6605 714.939 130.605 -4.1759 122.903 -1133.96 ENERGY: 501200 6422.2411 12164.1948 5020.3053 229.3047 -113349.9898 961.6692 2.0070 0.0000 34966.2658 -53584.0019 306.3527 -88550.2677 -53397.6500 307.6579 -12411.8176 -45.3216 454335.4211 22.0110 22.1067 SMD 501300 -6.82911 -13.2363 1.74071 0 0 -477.915 PRESSURE: 501300 -11750.5 -132.414 -228.64 -132.414 -11414.1 -202.067 -218.192 -219.953 -13571.8 GPRESSURE: 501300 579.511 -169.409 -346.401 -15.262 759.644 -72.3144 -195.758 -132.054 -1259.47 PRESSAVG: 501300 499.838 -36.1793 9.45581 -36.1793 637.451 83.4996 22.5072 66.2658 -1207.88 GPRESSAVG: 501300 504.601 -33.3705 12.2053 -33.9003 623.254 85.8763 14.5788 72.4436 -1197.81 ENERGY: 501300 6310.0145 12230.8134 5042.4206 239.7982 -113657.0859 1136.4270 2.0187 0.0000 35082.1595 -53613.4339 307.3681 -88695.5934 -53429.0790 307.3629 -12245.4689 26.5609 453386.0246 -23.5303 -23.3179 SMD 501400 -6.57624 -13.1452 1.74597 0 0 -480.089 PRESSURE: 501400 -11995.4 276.78 -510.478 276.78 -12083.7 -166.525 -498.041 -194.901 -13169.1 GPRESSURE: 501400 332.217 189.117 -253.513 194.18 332.815 -95.1132 -184.752 -334.673 -1269.92 PRESSAVG: 501400 626.911 -15.9503 -54.6985 -15.9503 723.522 -29.5487 -43.1598 -51.1998 -1249.53 GPRESSAVG: 501400 630.084 -13.6749 -72.2824 -17.206 732.139 -22.5281 -42.361 -54.6962 -1253.52 ENERGY: 501400 6316.2599 12204.6044 4986.3262 267.3581 -113568.5623 1003.8813 2.3236 0.0000 35170.7546 -53617.0542 308.1443 -88787.8087 -53430.0336 307.6529 -12416.0344 -201.6303 454419.8898 33.6346 36.2358 SMD 501500 -6.95826 -12.9896 1.5921 0 0 -426.982 PRESSURE: 501500 -11487 9.76515 -5.79407 9.76515 -11134.8 329.689 5.5727 315.29 -12967.2 GPRESSURE: 501500 1068 -68.3872 2.31388 -92.8774 1336.6 197.537 -40.8594 49.7895 -915.95 PRESSAVG: 501500 587.361 -3.56919 -8.95325 -3.56919 518.794 -32.2468 2.1251 -52.5261 -1207.08 GPRESSAVG: 501500 583.294 -9.35697 -2.08817 0.737659 520.676 -43.925 -0.268797 -55.7175 -1212.46 ENERGY: 501500 6374.7875 12202.9627 5001.2297 246.8802 -114101.5259 1566.8770 1.4626 0.0000 35035.5088 -53671.8174 306.9593 -88707.3262 -53482.5019 307.5393 -11862.9897 496.2165 453537.7184 -33.6433 -36.1625 SMD 501600 -6.90347 -12.9434 1.77616 0 0 -491.271 PRESSURE: 501600 -11492.1 -219.372 -181.073 -219.372 -11287 355.902 -176.817 346.979 -12819.6 GPRESSURE: 501600 768.408 -275.515 -145.554 -159.364 629.752 220.749 -360.512 303.201 -669.467 PRESSAVG: 501600 549.253 -123.605 23.9505 -123.605 606.456 52.4949 32.7457 41.2548 -1117.18 GPRESSAVG: 501600 538.924 -123.67 29.8131 -126.807 600.802 51.8177 33.3615 54.4311 -1110.57 ENERGY: 501600 6392.6341 12133.1139 4998.8513 271.1812 -113666.3632 1159.8076 1.3043 0.0000 34944.4239 -53765.0468 306.1613 -88709.4708 -53579.0966 307.2962 -11866.2364 242.8977 454230.3860 12.8431 9.7189 SMD 501700 -7.12958 -12.9288 1.86905 0 0 -523.89 PRESSURE: 501700 -11538.6 -34.5083 48.2224 -34.5083 -10740.2 533.018 50.8246 524.499 -12724.2 GPRESSURE: 501700 678.095 -68.426 -90.0373 -32.6877 758.792 479.429 -133.112 163.833 -1041.61 PRESSAVG: 501700 544.614 -190.108 -50.2529 -190.108 750.24 166.802 -47.6407 159.973 -1224.09 GPRESSAVG: 501700 549.28 -174.092 -46.3237 -186.586 753.794 170.289 -46.8697 143.989 -1222.45 ENERGY: 501700 6373.3743 12275.1179 5089.4224 266.3901 -113785.5365 1300.0433 1.6410 0.0000 34749.0887 -53730.4588 304.4499 -88479.5475 -53548.9861 306.7643 -11667.6589 131.7577 453779.9834 23.5886 26.8734 SMD 501800 -6.62357 -13.1996 1.72057 0 0 -472.657 PRESSURE: 501800 -11626.7 -280.793 -162.17 -280.793 -11258.2 175.242 -153.239 165.983 -13106 GPRESSURE: 501800 744.272 -176.797 -9.14133 -317.008 809.902 152.346 -205.043 5.48984 -1113.27 PRESSAVG: 501800 463.872 -68.4348 14.211 -68.4348 761.091 165.278 18.096 156.191 -1246.56 GPRESSAVG: 501800 467.559 -79.9455 6.83892 -70.7461 763.085 165.509 22.5092 150.898 -1247.86 ENERGY: 501800 6240.9811 12239.8118 5037.2688 248.7584 -113959.1794 1424.2522 0.8531 0.0000 35033.2767 -53733.9774 306.9398 -88767.2541 -53544.6777 307.0869 -11996.9706 146.9676 454152.2622 -7.1983 -5.7372 SMD 501900 -6.81964 -12.8801 1.8522 0 0 -518.73 PRESSURE: 501900 -12307.8 -476.311 -64.1809 -476.311 -11970.4 467.614 -52.6201 461.556 -13834.2 GPRESSURE: 501900 63.0448 -220.058 9.78885 -337.8 365.294 176.911 -144.73 389.652 -1660.79 PRESSAVG: 501900 500.353 -92.6809 44.3765 -92.6809 589.308 90.0814 51.7785 81.2389 -1115.86 GPRESSAVG: 501900 497.881 -96.5628 49.3586 -86.2191 604.789 87.9117 42.8554 82.0155 -1116.57 ENERGY: 501900 6324.7041 12151.3317 5027.8799 248.5954 -113511.1474 1071.9282 1.4195 0.0000 34942.5558 -53742.7328 306.1449 -88685.2886 -53555.6398 306.4736 -12704.1167 -410.8174 454952.8737 -8.7315 -4.6330 SMD 502000 -6.72362 -13.2291 1.60814 0 0 -434.292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 502000 -11772.8 -305.533 234.62 -305.533 -12243.2 288.79 250.869 285.035 -13448.3 GPRESSURE: 502000 649.809 -132.838 195.394 94.3921 275.983 -0.714099 198.472 65.8173 -1187.65 PRESSAVG: 502000 514.487 -116.634 60.74 -116.634 666.296 158.978 75.8592 153.601 -1175.07 GPRESSAVG: 502000 507.617 -104.056 61.9489 -123.564 657.814 152.561 78.2932 161.088 -1167.43 TIMING: 502000 CPU: 11451.3, 0.022774/step Wall: 11451.3, 0.022774/step, 34.7809 hours remaining, 176.097656 MB of memory 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 6346.4885 12196.6320 5016.4667 244.6318 -113654.9323 1229.5055 1.8016 0.0000 34831.1225 -53788.2837 305.1686 -88619.4062 -53609.4370 307.3398 -12488.1079 -87.2863 455058.0261 1.9027 -0.6658 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 -6.769 -13.1408 1.35375 0 0 -346.267 PRESSURE: 502100 -11872.6 -50.676 44.3716 -50.676 -11728.6 184.8 61.3313 187.643 -13216.8 GPRESSURE: 502100 630.345 -83.7723 128.939 -118.85 785.177 183.178 68.7439 59.1988 -945.755 PRESSAVG: 502100 492.752 -22.3191 60.6083 -22.3191 612.151 216.115 80.7127 209.607 -1155.71 GPRESSAVG: 502100 492.792 -42.3773 60.4066 -12.7827 614.848 226.019 87.0189 196.461 -1159.81 ENERGY: 502100 6290.3798 12117.8632 4973.5977 256.3749 -113867.0612 1402.7722 1.6714 0.0000 35087.3525 -53737.0493 307.4136 -88824.4019 -53555.1566 307.2145 -12272.6397 156.5889 454133.8997 -16.9372 -17.3906 SMD 502200 -6.70304 -13.154 1.33191 0 0 -339.026 PRESSURE: 502200 -12114.9 64.5527 -120.239 64.5527 -11889.5 357.43 -106.906 364.797 -13025.4 GPRESSURE: 502200 318.342 -9.37071 21.3598 -6.34999 487.823 153.822 -157.249 181.455 -1206.64 PRESSAVG: 502200 517.264 -28.6291 -58.0323 -28.6291 704.092 181.266 -42.9449 186.755 -1134.75 GPRESSAVG: 502200 524.032 -19.0352 -60.085 -42.7784 694.243 177.739 -42.983 202.728 -1138.74 ENERGY: 502200 6258.0003 12268.0778 5022.1872 236.3819 -113527.7552 948.7439 1.2452 0.0000 35064.9370 -53728.1819 307.2172 -88793.1189 -53538.8102 307.6029 -12343.2341 -133.4923 454492.1779 28.8697 26.5114 SMD 502300 -6.90539 -13.2051 1.37158 0 0 -353.156 PRESSURE: 502300 -12020.8 291.606 249.769 291.606 -11406.2 485.509 260.686 484.704 -13310.5 GPRESSURE: 502300 346.167 40.7624 272.763 7.24406 749.062 112.829 102.324 72.8528 -1248.05 PRESSAVG: 502300 613.994 -76.9424 53.2314 -76.9424 628.54 122.274 66.5246 119.329 -1245.32 GPRESSAVG: 502300 614.203 -89.1054 60.3206 -55.1359 624.93 126.017 66.6248 117.438 -1247.27 ENERGY: 502300 6366.2685 12031.0970 5092.7166 236.4020 -113585.1590 966.6380 2.4699 0.0000 35097.4380 -53792.1291 307.5019 -88889.5670 -53605.6179 306.2886 -12245.8509 -50.9412 453735.6725 -0.9304 -2.7121 SMD 502400 -6.86376 -13.0703 1.67092 0 0 -457.49 PRESSURE: 502400 -11377.3 384.019 -289.408 384.019 -11289.2 379.032 -280.727 388.298 -13132.4 GPRESSURE: 502400 752.843 170.214 -112.391 187.5 767.438 159.185 -10.9028 65.4493 -1109.99 PRESSAVG: 502400 474.952 -32.1727 124.096 -32.1727 575.918 118.453 135.313 125.716 -1044.78 GPRESSAVG: 502400 474.313 -12.4196 125.21 -50.5551 574.806 116.688 127.427 119.839 -1041.87 ENERGY: 502400 6252.2292 12163.6967 5058.2702 243.2491 -113703.8598 1163.1642 1.8919 0.0000 35074.1698 -53747.1887 307.2981 -88821.3585 -53560.2044 307.5004 -11932.9711 136.7627 453828.1310 2.0312 2.4150 SMD 502500 -6.88941 -13.3673 1.62745 0 0 -442.736 PRESSURE: 502500 -11570.6 144.597 68.1389 144.597 -11186.7 -155.379 72.4635 -159.626 -12936.9 GPRESSURE: 502500 763.37 -105.52 133.398 -8.32122 1023.11 -165.382 122.049 -212.935 -991.952 PRESSAVG: 502500 470.113 -77.4133 177.095 -77.4133 646.205 130.039 185.631 132.761 -1154.1 GPRESSAVG: 502500 474.515 -72.7336 178.739 -68.334 655.342 127.606 178.496 134.755 -1157.08 ENERGY: 502500 6389.0722 12108.9268 5029.9321 235.4905 -113709.1210 1210.7500 1.2225 0.0000 35093.9090 -53639.8180 307.4710 -88733.7269 -53461.5296 308.5432 -11898.0547 264.8426 453995.6174 -12.5948 -9.0741 SMD 502600 -6.9927 -13.628 1.61253 0 0 -437.901 PRESSURE: 502600 -11705 256.485 -271.351 256.485 -11402.3 -356.545 -256.678 -365.845 -13253.3 GPRESSURE: 502600 709.439 -67.4027 -126.823 66.0023 579.169 -132.755 -353.393 -88.1171 -1325.63 PRESSAVG: 502600 509.547 73.3097 11.2009 73.3097 612.749 83.3825 24.927 71.0686 -1062.06 GPRESSAVG: 502600 510.102 64.9589 0.968194 75.3065 616.917 87.1718 34.497 78.519 -1057.58 ENERGY: 502600 6357.3903 12181.9591 5056.2615 248.9823 -113474.0466 1126.2837 1.1129 0.0000 34924.4992 -53577.5574 305.9867 -88502.0566 -53393.7963 307.9743 -12120.2085 -12.3401 454328.9823 20.0772 23.1468 SMD 502700 -6.86314 -13.4056 2.0693 0 0 -596.93 PRESSURE: 502700 -11773.4 296.538 248.227 296.538 -11994.8 111.756 256.574 114.238 -13531.7 GPRESSURE: 502700 590.646 209.548 220.831 220.292 462.031 58.9965 273.779 42.2441 -1468.44 PRESSAVG: 502700 521.191 91.5216 27.3771 91.5216 636.63 47.9771 41.6767 45.0893 -1089.45 GPRESSAVG: 502700 522.93 93.8778 22.7564 82.8994 636.22 45.8198 46.7839 39.6455 -1093.24 ENERGY: 502700 6296.6733 12171.9833 5020.1891 263.2720 -113509.9865 988.2558 0.9642 0.0000 35178.5135 -53590.1354 308.2123 -88768.6488 -53403.5278 307.3640 -12433.3089 -138.5887 454833.8236 22.7891 21.9686 SMD 502800 -6.80436 -13.3997 1.73527 0 0 -481.237 PRESSURE: 502800 -11711.6 -404.966 -326.077 -404.966 -11884.6 272.603 -317.093 268.549 -13977.4 GPRESSURE: 502800 408.103 -316.634 -271.432 -162.813 568.14 21.3994 -130.175 70.0833 -1404.96 PRESSAVG: 502800 487.722 -26.3987 27.7062 -26.3987 527.037 71.658 35.9081 72.0972 -1102.31 GPRESSAVG: 502800 476.434 -26.3776 29.9651 -16.5788 528.396 70.4998 39.5228 76.3379 -1096.94 ENERGY: 502800 6413.9720 12239.6376 4948.1444 267.8334 -113591.3396 1035.6287 1.4440 0.0000 35081.9343 -53602.7452 307.3661 -88684.6795 -53420.2914 308.1063 -12524.5239 -142.9069 454546.4553 -29.1824 -30.7029 SMD 502900 -6.53659 -12.9553 1.51742 0 0 -405.902 PRESSURE: 502900 -11599.3 102.293 -394.726 102.293 -11548 314.625 -384.456 310.669 -13286.4 GPRESSURE: 502900 694.123 140.232 -321.198 211.795 713.026 15.8007 -267.145 100.432 -1256.47 PRESSAVG: 502900 539.155 -45.9506 -38.9229 -45.9506 612.506 89.6296 -28.1986 85.8121 -1140.18 GPRESSAVG: 502900 540.156 -46.989 -35.9729 -50.9189 608.528 83.5836 -31.3653 81.2959 -1149.73 ENERGY: 502900 6275.6570 12127.2043 4994.5067 249.5282 -113723.9362 1102.9769 1.2151 0.0000 35361.0245 -53611.8235 309.8113 -88972.8480 -53413.4415 308.3504 -12144.5515 50.2267 455037.3538 3.8272 -0.3491 SMD 503000 -6.75472 -13.3478 1.28134 0 0 -324.236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 503000 -12343.1 -354.017 -56.4745 -354.017 -12299.1 -34.6915 -52.7672 -38.853 -13659.7 GPRESSURE: 503000 -251.241 -211.147 -107.685 -79.245 -120.743 -63.9654 -31.9967 -32.8756 -1766.16 PRESSAVG: 503000 510.882 -13.4923 39.205 -13.4923 528.563 -92.0753 47.0739 -95.7195 -1053.08 GPRESSAVG: 503000 505.95 -8.74336 33.4895 -20.1122 530.005 -83.734 49.7787 -91.7796 -1049.43 TIMING: 503000 CPU: 11474.2, 0.0228482/step Wall: 11474.2, 0.0228482/step, 34.8879 hours remaining, 176.097656 MB of memory 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 6317.3501 12006.5226 5008.4631 245.5466 -113131.2353 839.8684 0.2710 0.0000 35250.0609 -53463.1526 308.8391 -88713.2135 -53273.0068 308.1853 -12767.2790 -712.7143 455733.7997 -4.5438 -4.4911 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 -6.89209 -13.5425 1.47299 0 0 -391.162 PRESSURE: 503100 -11014.9 -497.709 207.741 -497.709 -10865.2 -290.418 212.534 -302.413 -12518.5 GPRESSURE: 503100 1228.48 -221.325 8.38329 -383.458 1236.4 -269.637 119.31 -122.083 -525.239 PRESSAVG: 503100 523.424 -54.2784 18.9715 -54.2784 735.979 19.24 26.0793 13.6665 -1128.89 GPRESSAVG: 503100 537.039 -62.0124 19.786 -39.499 727.287 11.7506 17.9744 12.0507 -1130.84 ENERGY: 503100 6311.5364 12062.9392 5003.5554 281.3580 -113559.0053 1340.4578 0.4752 0.0000 35121.3076 -53437.3756 307.7111 -88558.6832 -53246.7098 307.8045 -11466.1883 646.5457 454740.9259 43.5047 44.4965 SMD 503200 -6.72969 -13.3899 1.51817 0 0 -407.205 PRESSURE: 503200 -11653.1 -104.336 -306.259 -104.336 -11374.7 47.7884 -300.815 37.3332 -13192.8 GPRESSURE: 503200 337.407 34.4337 -226.46 27.7269 813.849 32.1645 -136.36 -102.248 -1411.31 PRESSAVG: 503200 395.348 -37.2087 5.38549 -37.2087 687.419 -94.7668 10.356 -106.062 -1128.68 GPRESSAVG: 503200 390.821 -35.051 14.0209 -45.6936 686.815 -84.6931 12.7044 -111.279 -1128.31 ENERGY: 503200 6401.1816 12326.3354 4979.8342 228.6979 -113520.8639 1219.1545 0.4911 0.0000 34922.6623 -53442.5068 305.9706 -88365.1691 -53265.2087 307.9569 -12073.5072 -86.6838 456274.2472 -15.3054 -16.8926 SMD 503300 -6.87069 -13.3906 1.66466 0 0 -458.444 PRESSURE: 503300 -11867.2 -8.51915 -129.444 -8.51915 -11460.2 303.412 -125.821 306.455 -13478.6 GPRESSURE: 503300 438.585 -119.426 -97.4103 -61.719 826.751 156.7 -57.9195 162.63 -1371.42 PRESSAVG: 503300 297.953 -63.1996 -42.7225 -63.1996 683.393 -45.2541 -40.2239 -47.9375 -1050.54 GPRESSAVG: 503300 297.908 -54.2479 -40.6993 -56.941 697.592 -48.0402 -52.451 -42.4815 -1048.22 ENERGY: 503300 6397.7439 12056.4657 5031.1737 258.5582 -113609.1646 1295.0235 0.2153 0.0000 35183.0305 -53386.9537 308.2518 -88569.9842 -53200.4423 307.8604 -12268.6888 -35.3612 456773.4125 -23.0640 -17.5741 SMD 503400 -6.78872 -13.2716 1.77043 0 0 -495.536 PRESSURE: 503400 -12081.4 -33.7899 -372.233 -33.7899 -11740.1 -215.254 -365.684 -216.591 -13681.6 GPRESSURE: 503400 263.137 -79.1647 -3.72258 -98.6694 629.155 -281.548 10.31 -139.126 -1368.83 PRESSAVG: 503400 397.515 -1.50249 23.4911 -1.50249 739.338 -49.5773 34.0647 -53.6861 -1190.71 GPRESSAVG: 503400 406.255 -9.43933 15.3408 -10.0491 730.115 -47.5603 42.5958 -46.4249 -1185.07 ENERGY: 503400 6408.3905 12264.7601 5025.4618 258.5854 -113628.2347 1230.5455 1.1034 0.0000 35056.0496 -53383.3384 307.1393 -88439.3880 -53200.5665 308.4795 -12500.9964 -158.8469 455663.0616 -17.9527 -16.2344 SMD 503500 -6.59499 -13.1925 1.2614 0 0 -319.047 PRESSURE: 503500 -11972.5 3.87929 -233.783 3.87929 -11889.2 -247.158 -209.672 -265.05 -13944.3 GPRESSURE: 503500 291.896 47.2252 -94.2407 -105.413 429.663 -288.066 -51.8958 -104.935 -1618.24 PRESSAVG: 503500 502.657 -63.1668 55.9086 -63.1668 754.762 -39.9168 68.2023 -46.0518 -1199.88 GPRESSAVG: 503500 494.909 -64.2289 51.3936 -65.561 751.453 -48.2793 83.778 -42.3298 -1208.81 ENERGY: 503500 6368.4709 12349.5856 4989.6386 257.7686 -113437.8727 1072.3007 3.1592 0.0000 34939.3248 -53457.6244 306.1166 -88396.9492 -53272.8190 308.5825 -12602.0176 -298.8941 455688.0963 19.1813 12.5162 SMD 503600 -6.61019 -12.8968 1.3115 0 0 -336.801 PRESSURE: 503600 -11891.4 38.662 70.0968 38.662 -11801.9 37.2108 97.7538 20.9024 -13263.7 GPRESSURE: 503600 559.233 -74.2255 134.809 -144.681 528.88 5.82957 173.327 -15.9103 -1386.89 PRESSAVG: 503600 545.059 -23.2024 -33.3687 -23.2024 700.759 44.5326 -8.65051 28.1531 -1231.74 GPRESSAVG: 503600 544.671 -15.7105 -31.647 -25.3373 696.831 45.9211 -26.6997 21.923 -1226.15 ENERGY: 503600 6375.1120 12160.8002 5036.6072 250.9002 -113352.4576 996.0452 4.5289 0.0000 35146.0769 -53382.3871 307.9281 -88528.4640 -53200.0784 308.0321 -12318.9900 -99.5939 455500.5254 4.6921 5.1163 SMD 503700 -6.6716 -12.9649 1.22627 0 0 -307.54 PRESSURE: 503700 -11267.3 -78.2095 133.903 -78.2095 -11327.4 -40.8969 144.42 -49.6083 -13424.4 GPRESSURE: 503700 641.993 -246.016 206.127 -252.303 825.161 125.871 200.215 69.0841 -1393.9 PRESSAVG: 503700 601.456 -21.8878 28.1727 -21.8878 725.156 -15.3146 47.4698 -28.5832 -1353.43 GPRESSAVG: 503700 597.611 -28.5652 27.4826 -10.7313 725.47 -18.8806 51.212 -24.8361 -1353.93 ENERGY: 503700 6318.6676 12168.7701 5001.1569 238.6655 -113462.3220 1241.8356 2.1995 0.0000 35107.7309 -53383.2961 307.5921 -88491.0270 -53197.3019 308.5544 -12006.3478 24.4169 454422.4770 -8.9381 -10.2845 SMD 503800 -6.48707 -12.9737 1.38047 0 0 -361.453 PRESSURE: 503800 -11612.3 158.887 8.82762 158.887 -10902.2 -80.2405 16.8165 -89.002 -13591.5 GPRESSURE: 503800 585.224 -90.8764 -55.1794 -38.2719 1063.32 -74.9905 -91.162 -14.217 -1147.51 PRESSAVG: 503800 597.142 -8.13284 -47.7351 -8.13284 839.442 -1.37214 -36.0762 -12.8005 -1361.28 GPRESSAVG: 503800 598.377 -7.45923 -43.1775 -19.516 842.737 9.88706 -31.9956 -15.0103 -1353.78 ENERGY: 503800 6455.1249 12225.5374 5052.4559 250.7987 -113812.3362 1266.9549 2.3816 0.0000 35246.9061 -53312.1766 308.8115 -88559.0828 -53129.5282 308.5162 -12035.3398 167.0118 454074.8473 25.1028 29.1116 SMD 503900 -6.66325 -13.1213 1.36071 0 0 -354.937 PRESSURE: 503900 -10915.8 158.039 107.563 158.039 -11065.3 -587.91 109.194 -597.462 -13475.2 GPRESSURE: 503900 876.35 -212.591 165.98 -104.763 1070.95 -428.169 146.814 -492.72 -1143.69 PRESSAVG: 503900 581.107 29.5796 9.39591 29.5796 777.717 -70.7825 11.9625 -79.13 -1316.76 GPRESSAVG: 503900 587.145 22.3024 10.9635 39.2122 779.973 -68.7556 5.05365 -84.2001 -1323.41 ENERGY: 503900 6354.7080 12291.7315 5063.0057 239.9438 -113318.1544 1107.8029 1.5681 0.0000 34986.4677 -53272.9267 306.5297 -88259.3944 -53083.4766 308.5522 -11818.7569 267.8686 453698.5369 14.0230 14.5690 SMD 504000 -6.69823 -13.025 1.67396 0 0 -464.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 504000 -11431.3 7.19197 142.408 7.19197 -11595.9 -253.05 143.411 -265.66 -13780.1 GPRESSURE: 504000 693.949 -82.3942 246.833 -110.476 545.588 -184.729 412.857 -26.8627 -1491.93 PRESSAVG: 504000 498.428 -14.6998 -71.4706 -14.6998 647.187 -83.8941 -71.1979 -98.34 -1278.79 GPRESSAVG: 504000 501.846 -7.05744 -68.9531 -8.76134 639.773 -94.438 -62.7243 -87.3655 -1268.28 TIMING: 504000 CPU: 11497, 0.0228203/step Wall: 11497, 0.0228203/step, 34.839 hours remaining, 176.097656 MB of memory 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 6385.5569 12279.1565 5055.5960 254.9646 -113143.6328 823.9064 2.9778 0.0000 35036.0208 -53305.4538 306.9638 -88341.4746 -53124.7906 307.9220 -12269.1039 -84.1295 454400.6523 -44.3909 -42.2207 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 -6.46861 -13.0639 1.41908 0 0 -375.909 PRESSURE: 504100 -12017.7 136.269 -392.359 136.269 -11670.6 -290.489 -380.135 -311.701 -14306.4 GPRESSURE: 504100 429.926 74.9203 -242.91 94.7437 421.34 -77.953 -73.8043 54.3106 -1622.99 PRESSAVG: 504100 464.429 13.608 -9.91715 13.608 780.473 -207.195 -6.29663 -223.911 -1163.84 GPRESSAVG: 504100 464.003 11.4707 -18.1526 8.86417 792.571 -201.65 -4.70542 -228.823 -1167.73 ENERGY: 504100 6428.6166 12282.6550 4990.2674 236.7540 -113576.8034 1200.9971 5.0102 0.0000 35067.6581 -53364.8450 307.2410 -88432.5031 -53187.8184 308.4704 -12664.9193 -257.2423 454210.3727 27.0214 29.6156 SMD 504200 -6.83964 -12.9141 1.23486 0 0 -312.261 PRESSURE: 504200 -12113.3 -470.509 -172.749 -470.509 -11272.8 -137.064 -167.226 -141.123 -13303.6 GPRESSURE: 504200 591.679 -227.141 22.0266 -265.387 843.439 -0.592875 257.804 -28.9294 -793.053 PRESSAVG: 504200 489.503 -64.9662 20.4559 -64.9662 674.539 -109.902 26.3528 -117.928 -1111.98 GPRESSAVG: 504200 486.122 -55.0184 23.8488 -68.7393 671.712 -110.605 21.7064 -122.077 -1118.05 ENERGY: 504200 6402.3826 12264.5657 5044.1398 237.5453 -113663.1656 1269.5483 2.6498 0.0000 35179.9616 -53262.3724 308.2249 -88442.3339 -53079.7401 309.1209 -12229.9061 214.0215 454682.6995 17.3532 13.2628 LDB: ============= START OF LOAD BALANCING ============== 11510.2 LDB: ============== END OF LOAD BALANCING =============== 11510.2 SMD 504300 -6.82767 -13.0701 1.27443 0 0 -326.353 PRESSURE: 504300 -11834.5 -513.837 -161.162 -513.837 -11306.7 -110.496 -157.193 -120.495 -12620.1 GPRESSURE: 504300 608.04 -18.6629 -142.69 -242.927 845.032 98.4501 170.717 75.8229 -629.604 PRESSAVG: 504300 454.597 -73.8248 51.3921 -73.8248 710.334 -28.8622 58.2671 -34.9868 -1267.79 GPRESSAVG: 504300 449.522 -72.0242 51.8985 -80.8148 706.617 -30.922 51.7058 -42.2646 -1269.74 ENERGY: 504300 6394.7287 12175.0533 5024.1100 245.9342 -113504.7048 1370.1569 4.0254 0.0000 35116.5929 -53174.1034 307.6697 -88290.6963 -52988.3096 308.4698 -11920.4670 274.4894 456290.9840 -34.2875 -37.8677 LDB: ============= START OF LOAD BALANCING ============== 11512.5 LDB: TIME 11512.5 LOAD: AVG 1.5626 MAX 1.61595 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28422 LDB: TIME 11512.5 LOAD: AVG 1.5626 MAX 1.61595 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28422 LDB: ============== END OF LOAD BALANCING =============== 11512.5 SMD 504400 -6.65024 -13.1349 1.71532 0 0 -479.865 PRESSURE: 504400 -12591.1 -252.536 159.233 -252.536 -11743.1 -415.789 166.613 -430.433 -13350.8 GPRESSURE: 504400 -294.923 0.582294 270.484 -84.9553 262.397 -176.453 209.507 -258.559 -1428.7 PRESSAVG: 504400 448.035 -170.662 76.2924 -170.662 728.08 7.28862 81.4724 -7.60519 -1150 GPRESSAVG: 504400 442.945 -177.992 74.8302 -152.643 725.749 5.97 88.0807 -9.93036 -1149.17 ENERGY: 504400 6492.0427 12184.0259 4978.9851 252.3856 -113351.6553 1038.6682 3.2232 0.0000 35146.8101 -53255.5144 307.9345 -88402.3246 -53076.8598 308.4120 -12561.6473 -487.0762 455421.6098 8.7060 6.5091 SMD 504500 -6.80495 -13.1706 1.62248 0 0 -447.959 PRESSURE: 504500 -12399.6 114.467 37.5284 114.467 -10798.2 157.483 44.396 154.411 -13129.2 GPRESSURE: 504500 -6.14978 -42.5163 55.5673 5.33111 1032.64 140.772 81.497 109.328 -1315.17 PRESSAVG: 504500 303.652 -133.633 105.011 -133.633 836.09 -46.1136 114.291 -53.6946 -1145.79 GPRESSAVG: 504500 301.218 -132.084 102.381 -143.971 840.746 -35.588 119.296 -52.0676 -1148.56 ENERGY: 504500 6443.5375 12132.7125 5017.2865 271.4324 -113217.9217 1102.7178 2.5314 0.0000 35007.9291 -53239.7745 306.7177 -88247.7035 -53062.1473 308.1432 -12108.9913 -96.2290 455983.9715 -2.0150 -2.1995 SMD 504600 -6.91237 -12.9374 1.59899 0 0 -440.147 PRESSURE: 504600 -11950.7 -412.209 227.529 -412.209 -11154.2 53.064 229.426 48.0885 -13534.6 GPRESSURE: 504600 213.996 -364.655 224.984 -289.93 912.998 -40.3239 313.523 63.7178 -1370.76 PRESSAVG: 504600 399.15 -92.5887 37.1553 -92.5887 897.062 -32.9043 42.7934 -36.7144 -1260.83 GPRESSAVG: 504600 409.482 -92.717 41.1315 -91.948 893.073 -43.4588 35.9073 -34.7892 -1258.69 ENERGY: 504600 6416.4800 12103.2448 4974.8801 263.3871 -113416.5757 1179.9295 1.3420 0.0000 35086.6924 -53390.6197 307.4078 -88477.3121 -53206.8692 308.1048 -12213.1653 -81.2557 455596.8221 11.7945 14.6217 SMD 504700 -6.94233 -12.8254 1.18496 0 0 -296.661 PRESSURE: 504700 -11348.5 -104.132 176.422 -104.132 -11343.6 -292.55 174.14 -300.737 -12833.4 GPRESSURE: 504700 746.946 -146.501 258.632 71.4931 675.022 -195.726 383.802 -223.934 -766.452 PRESSAVG: 504700 446.88 -138.475 92.7444 -138.475 800.432 -84.5942 93.2828 -89.7917 -1342.18 GPRESSAVG: 504700 443.987 -138.978 93.2413 -140.805 810.662 -89.2706 92.0517 -80.7813 -1338.62 ENERGY: 504700 6368.5528 12111.0388 5028.0424 241.5753 -113838.3627 1551.8104 1.3216 0.0000 35077.0790 -53458.9424 307.3236 -88536.0214 -53275.5763 308.5252 -11841.8115 218.5054 454924.9352 -31.6222 -27.9898 SMD 504800 -6.68453 -13.0134 1.29661 0 0 -335.795 PRESSURE: 504800 -12044.4 -10.921 -45.4411 -10.921 -11393.8 -113.019 -35.7837 -122.856 -14074.8 GPRESSURE: 504800 278.614 40.3958 191.021 -90.6956 691.351 -49.5673 123.536 88.2343 -1808.3 PRESSAVG: 504800 507.838 -141.966 135.654 -141.966 885.458 -95.818 141.323 -103.191 -1308.41 GPRESSAVG: 504800 509.765 -146.292 131.097 -142.078 883.476 -83.9788 147.643 -112.342 -1303.08 ENERGY: 504800 6360.6019 12097.1989 5025.2126 260.8400 -113388.5734 1133.8549 2.1128 0.0000 35045.5089 -53463.2434 307.0470 -88508.7523 -53277.2663 307.0436 -12504.3177 -279.4447 455676.3270 28.2955 30.0540 SMD 504900 -6.69718 -13.0957 1.42545 0 0 -380.902 PRESSURE: 504900 -11956.7 30.8291 90.2372 30.8291 -11377.6 -130.118 104.309 -144.01 -13421.6 GPRESSURE: 504900 566.932 17.6316 158.139 -86.7119 711.647 -62.8075 376.179 63.4825 -1221.11 PRESSAVG: 504900 519.171 -104.759 111.986 -104.759 826.249 -126.771 125.616 -139.816 -1340.36 GPRESSAVG: 504900 526.554 -97.163 124.311 -102.754 823.892 -137.555 126.516 -136.106 -1343.37 ENERGY: 504900 6338.5530 12241.9117 4967.6536 230.7819 -113831.1667 1411.0623 2.3625 0.0000 35191.6007 -53447.2409 308.3269 -88638.8417 -53258.4993 307.8756 -12251.9614 19.1557 454145.4040 1.6871 2.3589 SMD 505000 -6.44813 -12.8613 1.55774 0 0 -427.205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 505000 -11612.9 -223.81 -28.1935 -223.81 -11068.7 -193.753 -23.3294 -213.188 -12767.3 GPRESSURE: 505000 683.143 -296.163 -235.692 -206.047 744.396 -131.477 -91.8815 -232.249 -983.02 PRESSAVG: 505000 503.235 -138.761 -30.7726 -138.761 835.436 -31.0544 -19.9472 -47.2739 -1345.52 GPRESSAVG: 505000 492.444 -141.157 -37.5032 -132.241 832.013 -21.9868 -17.9665 -47.3267 -1351.61 TIMING: 505000 CPU: 11519.7, 0.0227569/step Wall: 11519.7, 0.0227569/step, 34.7358 hours remaining, 176.097656 MB of memory 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 6236.9054 12178.4412 5013.6781 261.5367 -113427.7071 1071.4360 1.7273 0.0000 35193.2606 -53470.7218 308.3415 -88663.9824 -53278.7939 307.6739 -11816.2716 148.1728 455377.5688 -2.2840 -9.0520 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 -6.73713 -12.9473 1.4813 0 0 -400.998 PRESSURE: 505100 -11363.9 -88.4212 313.582 -88.4212 -11030 -296.156 314.441 -301.5 -12790.2 GPRESSURE: 505100 846.198 -45.3413 115.011 -12.5001 1078.34 -307.938 270.75 -267.749 -537.75 PRESSAVG: 505100 556.266 -109.102 71.5703 -109.102 770.4 -59.9557 75.0831 -74.9748 -1289.69 GPRESSAVG: 505100 554.101 -110.93 68.3095 -112.735 766.953 -67.608 76.4873 -70.8921 -1283.04 ENERGY: 505100 6305.7391 12188.3636 5009.2293 255.9203 -113636.8938 1346.1312 2.1275 0.0000 35060.9226 -53468.4602 307.1820 -88529.3828 -53278.8929 307.7068 -11728.0300 462.2635 454068.6819 12.3247 12.6713 SMD 505200 -6.93571 -12.8684 1.62053 0 0 -449.714 PRESSURE: 505200 -11606.9 -84.3635 130.548 -84.3635 -11744.3 187.04 131.507 177.511 -13352.4 GPRESSURE: 505200 542.834 -41.9226 81.8421 -33.9505 422.284 236.621 184.367 92.3112 -1328.1 PRESSAVG: 505200 546.425 -34.0022 53.9426 -34.0022 710.129 3.21764 53.9918 -5.26407 -1180.91 GPRESSAVG: 505200 553.793 -33.6203 52.5439 -43.2131 712.782 -1.82143 43.7194 -5.78512 -1178.04 ENERGY: 505200 6363.5950 12241.2425 5018.7895 244.2901 -113569.8921 1185.5200 2.2745 0.0000 35008.3318 -53505.8487 306.7212 -88514.1805 -53314.8821 307.6980 -12234.5409 -120.9941 454210.9435 25.2155 29.5103 SMD 505300 -6.4299 -12.9564 1.41309 0 0 -377.998 PRESSURE: 505300 -11466 -44.1286 -176.035 -44.1286 -11662.4 158.013 -163.273 137.567 -13171.4 GPRESSURE: 505300 507.792 98.4939 134.964 -59.2207 560.286 220.803 195.019 149.437 -1244.32 PRESSAVG: 505300 546.927 -36.967 -15.5739 -36.967 637.403 -4.8079 -10.1623 -16.4158 -1122.97 GPRESSAVG: 505300 538.753 -35.8847 -12.9554 -28.2192 642.907 6.30538 -3.76423 -23.6054 -1127.36 ENERGY: 505300 6426.2553 12123.8217 5017.0346 251.1842 -113708.0666 1294.6431 1.8052 0.0000 35042.1889 -53551.1337 307.0179 -88593.3226 -53364.3210 307.8082 -12099.9390 -58.7456 454559.5611 20.4549 18.1004 SMD 505400 -6.77868 -12.6738 1.41839 0 0 -380.187 PRESSURE: 505400 -11735.4 -155.099 119.33 -155.099 -11163.2 91.3544 115.915 79.0887 -13158.9 GPRESSURE: 505400 445.333 -211.661 38.4144 -162.708 847.909 137.325 12.2419 15.0451 -1094.92 PRESSAVG: 505400 579.673 6.68524 135.584 6.68524 616.39 -52.4883 137.622 -68.2594 -1152.11 GPRESSAVG: 505400 583.89 6.27339 138.09 10.9488 617.639 -51.8913 141.708 -61.7798 -1144.91 ENERGY: 505400 6381.2462 12135.5121 5025.5875 259.3392 -113162.8921 965.8282 1.5833 0.0000 34842.0869 -53551.7087 305.2647 -88393.7956 -53366.9334 307.6852 -12019.1444 66.1079 454207.6635 14.6500 18.8727 SMD 505500 -6.51989 -12.7905 1.22239 0 0 -312.443 PRESSURE: 505500 -11758.9 -27.3688 319.949 -27.3688 -11605.8 -114.476 320.051 -127.533 -13517.5 GPRESSURE: 505500 528.771 12.3206 97.8968 142.156 694.722 -79.8746 -69.8519 -119.608 -1359.92 PRESSAVG: 505500 469.343 -75.7367 55.9408 -75.7367 795.233 -61.6107 59.3302 -75.8406 -1311.98 GPRESSAVG: 505500 477.711 -82.6847 59.0626 -77.4882 802.54 -59.9398 58.1284 -68.6037 -1312.34 ENERGY: 505500 6303.4163 12171.1389 5046.8550 267.6239 -113374.5282 1092.3197 1.4673 0.0000 34883.3302 -53608.3770 305.6260 -88491.7072 -53422.6668 306.8456 -12294.0702 -45.4762 454176.1391 -15.8004 -10.6959 SMD 505600 -6.53181 -12.8111 1.27514 0 0 -331.116 PRESSURE: 505600 -11824.7 83.624 189.169 83.624 -12345.8 -222.861 191.255 -237.333 -13370.5 GPRESSURE: 505600 536.726 27.0273 155.889 -53.3838 491.511 -356.539 139.552 -249.566 -1249.35 PRESSAVG: 505600 558.844 -138.407 246.404 -138.407 700.106 -73.0385 248.917 -88.1954 -1220.46 GPRESSAVG: 505600 558.941 -129.318 237.837 -152.159 696.286 -73.3343 244.678 -96.2921 -1229.11 ENERGY: 505600 6330.3827 12082.3252 5021.8730 233.6754 -113362.5317 1053.1862 2.5813 0.0000 35052.9433 -53585.5645 307.1121 -88638.5078 -53399.8372 306.8952 -12513.6502 -73.7049 454558.3296 12.8308 8.7067 SMD 505700 -6.64473 -12.7593 1.44006 0 0 -388.756 PRESSURE: 505700 -11362.7 -294.821 307.597 -294.821 -11923.6 335.316 307.132 332.695 -13836.1 GPRESSURE: 505700 751.135 -255.084 350.243 -147.597 851.767 112.293 219.021 241.378 -1229.39 PRESSAVG: 505700 662.074 -86.5752 76.3275 -86.5752 621.124 -27.5509 82.5775 -40.5655 -1260.96 GPRESSAVG: 505700 652.271 -87.6082 83.971 -84.0314 614.273 -35.7938 88.9578 -41.0733 -1258.91 ENERGY: 505700 6350.7709 12172.5972 5006.3438 248.1718 -113776.5976 1376.8015 1.7841 0.0000 35070.3425 -53549.7858 307.2645 -88620.1284 -53353.1321 307.3324 -12374.1311 124.5054 453978.9041 7.4125 2.5453 SMD 505800 -6.86021 -12.8132 1.56664 0 0 -433.077 PRESSURE: 505800 -11595.6 -142.05 5.47042 -142.05 -11443.6 -174.262 9.26648 -173.344 -13367.8 GPRESSURE: 505800 653.692 -149.065 59.393 -84.0478 948.515 -147.123 -92.9311 -194.04 -1052.99 PRESSAVG: 505800 617.16 -19.5894 187.584 -19.5894 648.676 73.6967 189.726 69.9287 -1143.54 GPRESSAVG: 505800 614.096 -32.7063 179.824 -3.20792 648.88 80.6985 184.505 62.4366 -1145.92 ENERGY: 505800 6334.2550 12214.0768 4987.1907 262.3390 -113345.1964 1082.0756 1.2737 0.0000 34966.7519 -53497.2336 306.3569 -88463.9856 -53314.7328 307.3737 -12135.6559 183.0725 455685.2098 40.7665 39.0187 SMD 505900 -6.73813 -13.02 1.57425 0 0 -436.068 PRESSURE: 505900 -11236.3 21.2287 265.319 21.2287 -11601.6 -278.883 267.481 -284.02 -13106 GPRESSURE: 505900 1059.51 -27.7924 227.932 -275.805 736.359 -67.8993 243.394 -175.83 -954.034 PRESSAVG: 505900 580.624 -68.7333 213.147 -68.7333 556.078 80.6715 219.708 77.6381 -1186.96 GPRESSAVG: 505900 588.139 -57.3613 215.767 -78.5241 551.312 81.0873 215.63 84.7723 -1187.54 ENERGY: 505900 6378.7850 12032.4712 5022.3279 237.0251 -113668.9469 1431.8527 1.6291 0.0000 35044.6189 -53520.2371 307.0392 -88564.8560 -53334.7349 307.3654 -11981.2942 280.6105 455424.4941 -16.7521 -16.0299 SMD 506000 -6.75621 -12.89 1.66824 0 0 -469.066 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 506000 -11871.8 121.45 -49.7035 121.45 -11423.6 -129.091 -49.6789 -138.855 -12877.2 GPRESSURE: 506000 374.034 -17.7759 -53.6313 210.787 619.701 -149.956 41.9031 -133.984 -1002.56 PRESSAVG: 506000 550.03 -35.2964 22.4327 -35.2964 647.387 -10.0943 24.7764 -19.0524 -1111.67 GPRESSAVG: 506000 549.568 -44.9593 14.3095 -29.0359 643.149 -8.87272 24.925 -13.9281 -1111.07 TIMING: 506000 CPU: 11542.5, 0.0227355/step Wall: 11542.5, 0.0227355/step, 34.6969 hours remaining, 176.097656 MB of memory 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 6376.6226 11927.9314 4916.4523 243.2651 -113422.1337 1256.7863 1.9846 0.0000 35229.7044 -53469.3870 308.6608 -88699.0914 -53289.6365 307.5205 -12057.5351 -2.9405 455339.9775 28.5809 27.2143 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 -6.59192 -13.0476 1.51799 0 0 -417.218 PRESSURE: 506100 -11654 303.593 318.069 303.593 -11400.7 67.3216 328.45 55.1393 -13459.7 GPRESSURE: 506100 437.95 152.712 200.592 201.951 747.939 194.338 187.776 31.3643 -1636.42 PRESSAVG: 506100 580.05 -64.9826 49.5405 -64.9826 653.78 69.8995 52.683 59.9876 -1241.14 GPRESSAVG: 506100 583.915 -47.8517 60.7811 -68.5057 665.184 69.4563 56.848 37.7677 -1244.03 ENERGY: 506100 6416.4501 12133.5819 4965.5159 238.7326 -113485.5524 1065.8433 2.1822 0.0000 35238.1955 -53425.0512 308.7352 -88663.2467 -53238.0534 307.3987 -12171.4801 -150.1776 455680.8662 -2.4355 1.6909 SMD 506200 -6.69393 -12.953 1.67292 0 0 -471.387 PRESSURE: 506200 -11535.5 -100.192 430.842 -100.192 -11916.8 -89.9395 440.963 -99.5318 -13695.5 GPRESSURE: 506200 501.543 -136.753 336.383 -10.6374 341.019 -261.951 199.856 -104.439 -1865.14 PRESSAVG: 506200 661.966 -92.0668 65.804 -92.0668 638.368 5.31224 75.618 -9.29754 -1259.45 GPRESSAVG: 506200 662.751 -98.4061 74.9604 -95.4629 632.597 1.89914 73.1879 -3.91384 -1252.32 ENERGY: 506200 6433.5449 12036.8183 4989.3006 239.5511 -113187.1314 967.6628 2.5616 0.0000 35126.0405 -53391.6517 307.7525 -88517.6922 -53208.6231 307.7523 -12382.5652 -340.8585 455165.7911 13.6275 14.3419 SMD 506300 -6.63428 -12.9998 1.73882 0 0 -494.628 PRESSURE: 506300 -11716.3 -133.863 -2.256 -133.863 -11196.2 2.15981 12.3492 -9.41975 -12816.3 GPRESSURE: 506300 593.536 -116.884 27.2544 -307.508 1092.23 60.914 175.906 -98.6457 -818.462 PRESSAVG: 506300 596 -92.9296 87.1989 -92.9296 635.273 53.5785 99.8997 43.1992 -1172.45 GPRESSAVG: 506300 591.169 -98.9594 71.9939 -91.4061 643.641 48.9796 107.532 54.9133 -1183.67 ENERGY: 506300 6260.4198 11993.6097 5010.5425 250.1759 -113432.3970 1239.6687 2.8447 0.0000 35271.6630 -53403.4727 309.0284 -88675.1357 -53213.2061 307.8882 -11909.5967 289.1027 454663.1226 19.6088 17.0467 SMD 506400 -6.78553 -13.1027 1.74294 0 0 -496.408 PRESSURE: 506400 -11823 -425.783 -154.386 -425.783 -11301.9 -135.903 -149.291 -161.378 -13484.6 GPRESSURE: 506400 488.938 -609.792 -99.203 -294.247 863.568 -149.772 47.5469 -43.183 -1186.21 PRESSAVG: 506400 447.262 -86.5069 7.47847 -86.5069 572.704 -71.1888 19.8993 -92.994 -1098.82 GPRESSAVG: 506400 447.216 -87.3193 21.4522 -80.3656 570.482 -61.2005 25.2799 -91.0584 -1089.64 ENERGY: 506400 6399.9394 12197.3758 5034.1217 254.7059 -113267.4330 1053.6485 3.0579 0.0000 35057.2962 -53267.2876 307.1502 -88324.5838 -53078.2772 308.1226 -12203.1769 55.4312 453806.3555 -26.2855 -23.9805 SMD 506500 -6.9 -13.0162 1.63924 0 0 -460.728 PRESSURE: 506500 -11974.2 122.01 -88.4401 122.01 -11016.7 -17.7974 -79.5951 -34.3513 -13810.4 GPRESSURE: 506500 553.36 48.0176 88.6072 67.7644 889.978 60.8024 160.946 -42.4881 -1404.78 PRESSAVG: 506500 533.485 -146.066 7.57066 -146.066 757.682 -19.5979 14.8121 -41.0976 -1297.1 GPRESSAVG: 506500 538.888 -141.652 2.28177 -137.732 760.402 -25.9977 6.67537 -46.8751 -1291.02 ENERGY: 506500 6281.7650 12223.7969 5010.2105 244.7849 -113354.0438 1110.2201 1.7298 0.0000 35298.7353 -53182.8013 309.2656 -88481.5366 -52991.7970 308.2576 -12267.1239 12.8519 453969.2554 -1.9777 2.7563 SMD 506600 -6.83093 -13.1436 1.28045 0 0 -336.434 PRESSURE: 506600 -12271.9 -171.616 87.9586 -171.616 -11705 -320.717 102.582 -330.723 -13793.8 GPRESSURE: 506600 231.39 -107.116 -41.0563 -109.887 512.123 -194.971 113.4 -184.752 -1672.63 PRESSAVG: 506600 522.742 -177.13 105.108 -177.13 754.414 -17.9142 117.598 -30.2323 -1291.04 GPRESSAVG: 506600 514.454 -166.841 100.515 -191.764 748.443 -19.4303 111.616 -29.6784 -1294.1 ENERGY: 506600 6355.3167 12267.1041 4993.7524 275.5173 -113459.1829 1217.2604 2.1915 0.0000 35190.1780 -53157.8625 308.3145 -88348.0404 -52968.8110 308.7207 -12590.2481 -309.7041 454144.8510 -4.6279 -10.4010 SMD 506700 -6.69119 -13.0206 1.92139 0 0 -559.441 PRESSURE: 506700 -11754.5 -55.3545 -99.4063 -55.3545 -11576.8 -95.0353 -93.4407 -96.249 -13913.5 GPRESSURE: 506700 390.57 44.4011 -53.2487 62.3237 732.244 28.4578 -54.0283 29.3426 -1706.47 PRESSAVG: 506700 606.106 -115.988 29.7952 -115.988 718.817 -29.3282 41.3058 -37.4836 -1335.74 GPRESSAVG: 506700 601.106 -122.231 26.4758 -109.976 719.254 -26.344 36.7778 -32.6037 -1331.1 ENERGY: 506700 6398.9389 12199.5981 5008.8910 264.0593 -113181.6508 1083.7755 0.5736 0.0000 34989.7592 -53236.0551 306.5585 -88225.8143 -53053.4066 308.3840 -12414.9113 -194.5525 454836.6050 -3.6062 -3.5793 SMD 506800 -6.73352 -13.3162 1.99266 0 0 -584.546 PRESSURE: 506800 -11370.6 -292.124 79.3918 -292.124 -11271.1 -65.7326 98.5752 -88.7594 -13065.7 GPRESSURE: 506800 759.142 -62.2298 -104.035 -50.0044 781.109 -5.93911 -108.164 -4.5884 -1032.45 PRESSAVG: 506800 566.654 -151.793 107.345 -151.793 693.964 -69.1327 116.501 -78.4535 -1211.21 GPRESSAVG: 506800 569.932 -161 102.465 -145.781 697.745 -62.966 123.34 -87.8885 -1215.99 ENERGY: 506800 6417.2418 12269.9965 4952.6432 227.2994 -113192.3539 948.6267 1.4771 0.0000 35170.9571 -53204.1122 308.1461 -88375.0692 -53019.6318 307.6818 -11902.4687 169.2684 454113.7859 16.4691 17.2278 SMD 506900 -6.83355 -13.2209 1.80545 0 0 -519.86 PRESSURE: 506900 -11876.4 -332.11 198.475 -332.11 -11092.6 120.543 212.662 115.696 -13761.8 GPRESSURE: 506900 463.689 -161.421 156.785 -96.5832 968.547 135.345 137.091 72.783 -1432.51 PRESSAVG: 506900 459.849 -166.829 -5.867 -166.829 652.716 14.925 10.3617 1.03034 -1216.37 GPRESSAVG: 506900 469.654 -163.275 -8.16645 -171.053 651.517 -0.837443 14.9925 10.4189 -1216.34 ENERGY: 506900 6326.1772 12217.3473 5070.6488 259.4342 -113167.9963 1016.2056 1.9518 0.0000 34989.7979 -53286.4335 306.5588 -88276.2314 -53105.6160 308.5603 -12243.6011 -0.0918 454870.4231 -34.6017 -31.7227 SMD 507000 -6.84473 -13.1492 1.39333 0 0 -377.038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 507000 -12053.5 -67.4252 -287.635 -67.4252 -12300.2 -187.541 -280.783 -193.764 -13491.4 GPRESSURE: 507000 657.627 17.4719 -104.193 -30.6312 490.408 -77.8281 -190.615 -25.8081 -1173.3 PRESSAVG: 507000 564.787 -83.4489 23.0795 -83.4489 666.865 -68.3941 37.199 -77.6066 -1233.3 GPRESSAVG: 507000 562.335 -80.1234 32.1378 -89.0814 672.544 -53.9771 27.3634 -79.0438 -1229.88 TIMING: 507000 CPU: 11565.1, 0.022673/step Wall: 11565.1, 0.022673/step, 34.5952 hours remaining, 176.097656 MB of memory 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 6433.3781 12292.5750 5009.9393 244.2926 -113515.2846 1166.1429 1.5188 0.0000 35112.2040 -53255.2339 307.6313 -88367.4379 -53070.2913 308.0314 -12615.0349 -8.4207 454289.2599 -0.5492 1.6667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 507000 SMD 507100 -6.78689 -13.1237 1.34227 0 0 -359.649 PRESSURE: 507100 -11884.1 88.3922 238.91 88.3922 -11247.5 -74.2454 239.439 -84.2764 -13063.6 GPRESSURE: 507100 809.166 10.497 287.155 49.2659 1229.99 -80.6474 299.415 -231.646 -774.429 PRESSAVG: 507100 673.205 -29.7137 122.712 -29.7137 613.127 -30.0345 128.125 -38.8147 -1192.3 GPRESSAVG: 507100 674.364 -37.5759 118.072 -32.5234 609.819 -32.5747 123.328 -37.3228 -1200.4 ENERGY: 507100 6364.4455 12269.6734 4977.3784 238.6120 -113441.4885 1232.5845 1.0749 0.0000 35046.8177 -53310.9020 307.0584 -88357.7197 -53129.5881 308.2195 -12065.0698 421.5758 453689.8992 31.3448 27.9294 SMD 507200 -6.83391 -13.2052 0.975756 0 0 -232.67 PRESSURE: 507200 -11645.1 -39.7687 255.484 -39.7687 -12155.9 19.4059 258.351 7.64843 -13460.6 GPRESSURE: 507200 446.339 281.139 100.314 -38.2143 347.822 81.9479 -67.7543 -23.1805 -1140.09 PRESSAVG: 507200 580.396 57.1268 47.5355 57.1268 548.447 -87.9582 54.9993 -104.77 -1159.98 GPRESSAVG: 507200 569.663 66.1458 47.402 55.3693 538.69 -84.3419 70.7179 -111.623 -1149.49 ENERGY: 507200 6486.0396 12134.1080 5023.2580 239.3372 -113135.9271 1023.8363 0.9450 0.0000 34950.2825 -53278.1206 306.2126 -88228.4030 -53100.0901 307.5288 -12420.5272 -115.3086 454817.5886 -10.3802 -13.7120 SMD 507300 -6.73304 -13.1547 1.02148 0 0 -248.902 PRESSURE: 507300 -11004.4 -253.171 147.686 -253.171 -11807.4 202.297 154.391 197.051 -13253.5 GPRESSURE: 507300 1057.81 130.429 70.3301 -18.0727 809.49 276.112 76.3143 173.745 -915.74 PRESSAVG: 507300 575.172 -71.294 122.389 -71.294 503.423 -46.1439 127.97 -52.6381 -1090.52 GPRESSAVG: 507300 575.825 -77.8264 119.801 -62.7889 520.108 -52.2743 121.215 -49.3329 -1098.95 ENERGY: 507300 6370.7714 12186.5331 4976.3592 246.5046 -113681.3151 1476.1040 0.9967 0.0000 35113.7272 -53310.3188 307.6446 -88424.0460 -53128.7839 307.5306 -12021.7484 317.1884 454165.7723 -3.9762 -1.0055 SMD 507400 -6.86016 -13.235 1.36772 0 0 -369.531 PRESSURE: 507400 -12089.8 -200.412 -130.928 -200.412 -11518.8 -162.482 -128.555 -175.932 -13776.3 GPRESSURE: 507400 87.5209 -19.3321 35.5353 -10.6981 355.015 35.9314 -6.11512 -30.7082 -1960.45 PRESSAVG: 507400 576.887 -113.962 110.434 -113.962 722.406 12.1239 112.692 4.43657 -1281.55 GPRESSAVG: 507400 581.208 -108.219 117.822 -118.347 717.497 18.9873 110.954 -0.0925933 -1277.92 ENERGY: 507400 6404.4250 12172.4122 4982.8610 252.2123 -113170.7504 927.7480 1.5051 0.0000 35092.0411 -53337.5456 307.4546 -88429.5868 -53152.2894 308.1675 -12461.6245 -505.9713 455315.6549 5.9132 6.9273 SMD 507500 -6.84936 -13.2225 1.51997 0 0 -422.769 PRESSURE: 507500 -11164.1 -381.791 459.216 -381.791 -11576.6 113.937 463.013 98.0767 -12779.1 GPRESSURE: 507500 816.876 -54.8927 383.817 -225.326 652.661 75.4996 307.969 72.6036 -1052.14 PRESSAVG: 507500 667.642 -101.486 86.2617 -101.486 639.563 75.5974 91.4454 59.704 -1255.7 GPRESSAVG: 507500 660.293 -91.7087 92.7432 -108.438 641.214 65.9179 95.9465 62.6542 -1258.61 ENERGY: 507500 6322.4610 12197.9308 5015.4990 251.0927 -113461.6009 1256.3928 2.2531 0.0000 35150.8557 -53265.1159 307.9699 -88415.9716 -53082.7587 308.2759 -11839.8978 139.1323 455135.0460 17.1694 14.2992 SMD 507600 -6.94215 -13.2066 1.11556 0 0 -282.628 PRESSURE: 507600 -10695.4 -258.382 26.3621 -258.382 -11959 51.1256 29.1523 40.6491 -13154.4 GPRESSURE: 507600 1104.47 -169.117 -146.206 -67.2886 840.853 -131.6 -164.217 -210.026 -1131.56 PRESSAVG: 507600 561.191 -121.301 126.749 -121.301 670.767 85.0714 133.166 66.1406 -1299.63 GPRESSAVG: 507600 563.721 -134.976 115.404 -115.761 673.221 84.9671 128.251 60.7484 -1295.66 ENERGY: 507600 6436.7470 12097.7477 4962.0373 254.0887 -113191.7579 1000.8669 1.6210 0.0000 35169.5809 -53269.0684 308.1340 -88438.6493 -53086.2646 307.8246 -11936.2718 271.2540 455023.5689 -22.5567 -19.5719 SMD 507700 -6.87596 -13.1398 1.42486 0 0 -390.423 PRESSURE: 507700 -11644.3 -35.7132 395.467 -35.7132 -12275.7 401.623 404.321 390.826 -13312.2 GPRESSURE: 507700 270.119 -38.3881 175.159 88.44 227.19 264.725 245.474 191.032 -1215.21 PRESSAVG: 507700 594.436 -103.834 41.1042 -103.834 649.905 72.8613 51.3746 56.766 -1205.02 GPRESSAVG: 507700 596.454 -98.2655 46.5865 -101.005 647.448 76.5072 49.6347 60.3759 -1201.25 ENERGY: 507700 6412.4464 12335.8215 5012.4833 233.3625 -113362.2100 977.4283 1.5823 0.0000 35057.1277 -53331.9580 307.1487 -88389.0858 -53143.2537 307.9330 -12410.7182 -239.3020 455197.0318 13.1063 14.2165 SMD 507800 -6.71696 -13.1105 1.23087 0 0 -323.378 PRESSURE: 507800 -11232.5 -95.6915 374.444 -95.6915 -11549.7 -185.82 386.988 -202.075 -13090.4 GPRESSURE: 507800 845.666 124.241 151.43 -15.0018 858.069 -64.3843 137.228 -120.142 -602.217 PRESSAVG: 507800 544.247 -14.5228 170.226 -14.5228 689.044 27.5715 182.315 19.1398 -1248.45 GPRESSAVG: 507800 553.909 -14.9517 173.735 -15.7785 683.026 19.8567 181.191 25.7183 -1245.41 ENERGY: 507800 6426.3987 12166.9889 5004.6141 237.2779 -113437.4207 1164.3849 1.7421 0.0000 35093.8282 -53342.1859 307.4703 -88436.0141 -53159.0649 308.2949 -11957.5475 367.1726 454633.2441 -5.0532 -2.8234 SMD 507900 -6.92155 -13.0102 1.08741 0 0 -273.888 PRESSURE: 507900 -11919.1 -114.457 388.418 -114.457 -11878.8 -25.4557 386.908 -39.2643 -13841.8 GPRESSURE: 507900 455.549 -125.915 175.001 -87.9035 628.296 -0.372213 203.347 -4.31335 -1367.37 PRESSAVG: 507900 656.934 22.5582 115.988 22.5582 575.694 56.0246 120.103 40.9825 -1300.4 GPRESSAVG: 507900 652.749 24.0341 109.529 31.0274 580.438 56.4612 127.642 24.5339 -1303.31 ENERGY: 507900 6457.1360 12260.5369 5031.2218 241.7318 -113320.5859 1091.2938 0.8076 0.0000 34957.7525 -53280.1055 306.2781 -88237.8580 -53100.7521 308.3629 -12546.5699 -94.5084 455894.2344 -22.5906 -23.3729 SMD 508000 -6.66787 -13.0619 1.25052 0 0 -330.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 508000 -12314.1 -76.7269 132.662 -76.7269 -12027.2 183.912 140.878 174.992 -13692.3 GPRESSURE: 508000 19.3706 -35.3173 131.736 -73.418 325.384 264.337 51.8964 156.082 -1487.87 PRESSAVG: 508000 600.698 -80.9232 142.662 -80.9232 694.326 123.563 143.069 113.213 -1226.47 GPRESSAVG: 508000 600.18 -86.2895 142.318 -81.3044 686.429 125.559 141.816 121.075 -1228.91 TIMING: 508000 CPU: 11587.8, 0.0227011/step Wall: 11587.8, 0.0227011/step, 34.6318 hours remaining, 176.097656 MB of memory 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 6425.1576 12128.2182 5006.0518 248.3937 -113253.9780 919.5898 1.0471 0.0000 35263.6723 -53261.8475 308.9584 -88525.5198 -53078.4436 308.8044 -12677.8601 -381.0398 456271.2771 22.8504 19.2320 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 -7.07833 -12.9615 1.3049 0 0 -350.138 PRESSURE: 508100 -10778.2 -260.793 130.411 -260.793 -11585.1 85.5518 128.439 78.1048 -13374 GPRESSURE: 508100 1129.68 -145.625 -2.93913 -93.302 903.26 153.959 135.501 71.8951 -1317.13 PRESSAVG: 508100 681.393 -75.383 -12.0536 -75.383 611.43 77.0706 -10.4841 71.262 -1304.24 GPRESSAVG: 508100 676.65 -70.8831 -12.3521 -77.3518 614.506 79.3774 -10.2293 69.3944 -1305 ENERGY: 508100 6322.7221 12234.4451 5034.3995 224.0226 -113360.5553 1084.6590 1.7919 0.0000 35210.9813 -53247.5338 308.4967 -88458.5151 -53053.6847 308.0933 -11912.4181 238.6048 456430.9716 -3.8043 -4.6131 SMD 508200 -7.09616 -12.9114 1.30277 0 0 -349.748 PRESSURE: 508200 -11888.1 -88.655 394.287 -88.655 -12091.6 -236.951 396.946 -251.318 -13750.1 GPRESSURE: 508200 129.726 -85.2055 349.204 -23.6246 409.588 -106.218 302.151 -166.443 -1814.39 PRESSAVG: 508200 693.846 -111.355 140.699 -111.355 642.034 57.8298 140.462 43.5598 -1374.14 GPRESSAVG: 508200 693.366 -114.588 142.411 -111.639 645.907 67.3667 128.639 46.343 -1378.57 ENERGY: 508200 6408.2533 12158.8439 5021.8686 254.8245 -113189.5756 1000.2830 1.7303 0.0000 35090.3265 -53253.4454 307.4396 -88343.7719 -53071.2703 307.6972 -12576.5938 -425.0259 456476.9733 -12.7549 -13.0995 LDB: ============= START OF LOAD BALANCING ============== 11601.1 LDB: ============== END OF LOAD BALANCING =============== 11601.1 SMD 508300 -7.08213 -12.9388 1.51846 0 0 -425.025 PRESSURE: 508300 -11776.7 -34.9272 -48.1382 -34.9272 -11481.9 -179.662 -44.9017 -194.302 -13608.3 GPRESSURE: 508300 485.708 -76.2695 -177.464 143.013 748.426 -208.198 68.8315 -3.4131 -1299.77 PRESSAVG: 508300 645.902 -150.039 68.728 -150.039 646.241 -74.6367 72.3307 -90.6274 -1329.85 GPRESSAVG: 508300 647.666 -146.318 70.2935 -152.084 644.415 -80.147 76.9824 -82.7361 -1331.22 ENERGY: 508300 6439.9151 12309.6496 4955.5059 254.3456 -113417.9286 1309.0221 1.4208 0.0000 34909.4628 -53238.6067 305.8550 -88148.0695 -53056.3955 308.2102 -12288.9894 -21.8797 455421.0362 -12.5687 -13.0446 LDB: ============= START OF LOAD BALANCING ============== 11603.3 LDB: TIME 11603.3 LOAD: AVG 1.56756 MAX 1.62845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28873 LDB: TIME 11603.3 LOAD: AVG 1.56756 MAX 1.62845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28873 LDB: ============== END OF LOAD BALANCING =============== 11603.3 SMD 508400 -6.89137 -12.8578 1.43001 0 0 -394.643 PRESSURE: 508400 -11580.7 31.5423 60.6991 31.5423 -11580.9 -393.005 62.8244 -401.022 -13631.1 GPRESSURE: 508400 629.082 293.633 -179.435 264.281 542.758 -221.875 -55.5039 -217.164 -1237.32 PRESSAVG: 508400 639.838 -41.4274 25.217 -41.4274 655.014 -33.2149 29.327 -43.218 -1410.41 GPRESSAVG: 508400 644.392 -35.6729 23.8364 -36.7535 645.321 -35.8901 34.8048 -55.4863 -1406.48 ENERGY: 508400 6306.2905 12122.6660 5032.8208 233.7093 -113206.5646 1085.6822 1.4646 0.0000 35209.0169 -53214.9143 308.4795 -88423.9312 -53025.0448 308.1603 -12264.2353 -21.8260 455961.3788 -38.5187 -38.9224 SMD 508500 -6.69119 -12.7416 1.72429 0 0 -497.223 PRESSURE: 508500 -11433.2 -468.02 310.111 -468.02 -11923.1 -464.591 315.716 -469.968 -13844.1 GPRESSURE: 508500 675.057 -83.9335 80.8771 -57.1799 373.015 -180.765 148.992 -177.041 -1678.39 PRESSAVG: 508500 703.527 -62.8516 21.8644 -62.8516 700.421 -110.738 26.2399 -119.58 -1384.54 GPRESSAVG: 508500 695.748 -67.2915 26.958 -64.9573 706.467 -113.819 20.9957 -119.576 -1378.87 ENERGY: 508500 6314.2604 12196.6515 5019.2444 237.1811 -113155.5913 867.0908 1.1659 0.0000 35319.9638 -53200.0334 309.4516 -88519.9972 -53010.5383 308.5379 -12400.1497 -210.1069 456464.3099 6.4685 7.7808 SMD 508600 -6.62721 -12.6303 1.93711 0 0 -571.505 PRESSURE: 508600 -11735.3 -166.259 58.8864 -166.259 -11365.9 -11.7161 59.4845 -14.8709 -13772.5 GPRESSURE: 508600 458.702 -13.3339 169.524 -45.0431 675.748 223.213 204.368 210.465 -1935.57 PRESSAVG: 508600 628.024 -188.357 -31.7368 -188.357 676.508 -92.9713 -29.4164 -97.1478 -1326.06 GPRESSAVG: 508600 637.176 -192.639 -30.214 -189.018 678.764 -94.4754 -22.8698 -95.975 -1335.78 ENERGY: 508600 6395.4402 12287.1347 4958.9489 241.8406 -113084.1198 781.8686 0.9031 0.0000 35222.5277 -53195.4560 308.5979 -88417.9837 -53012.7667 308.7422 -12291.2495 -267.0387 456445.8875 -7.1743 -6.6122 SMD 508700 -6.55237 -12.7062 2.00871 0 0 -596.723 PRESSURE: 508700 -11906.6 14.3261 -185.185 14.3261 -11310.5 196.214 -173.847 197.166 -13826.8 GPRESSURE: 508700 32.3449 65.715 97.5401 -11.3122 611.505 252.806 -57.8563 228.63 -1819.29 PRESSAVG: 508700 606.205 -12.8202 -35.9361 -12.8202 789.98 -11.0375 -29.8432 -11.7803 -1358.77 GPRESSAVG: 508700 601.849 -12.2586 -36.073 -25.7964 790.014 -5.16605 -31.2489 -15.142 -1354.39 ENERGY: 508700 6476.8288 12240.8669 5039.1013 253.5048 -113161.2923 889.1864 1.3525 0.0000 35186.1649 -53074.2867 308.2793 -88260.4515 -52885.6359 308.3706 -12347.9689 -391.8130 456416.5145 12.4702 12.4908 SMD 508800 -6.90751 -12.8902 1.97735 0 0 -586.177 PRESSURE: 508800 -11585 385.665 -197.506 385.665 -11500.7 -334.699 -184.734 -326.978 -13105.7 GPRESSURE: 508800 531.924 336.303 23.1366 176.635 555.513 -358.677 -98.5621 -242.143 -1331.5 PRESSAVG: 508800 545.698 49.346 -66.7383 49.346 693.236 -14.9642 -55.0666 -7.70769 -1238.87 GPRESSAVG: 508800 543.699 44.013 -59.4294 55.7389 699.282 -22.0501 -51.4243 -0.95489 -1237.64 ENERGY: 508800 6330.7296 12212.4952 4986.4111 243.8684 -113297.4847 1116.1549 1.4391 0.0000 35274.3051 -53132.0813 309.0515 -88406.3864 -52944.4587 308.4788 -12063.7846 -81.3536 455263.8219 0.0219 1.7808 SMD 508900 -6.93913 -13.2658 1.75648 0 0 -509.795 PRESSURE: 508900 -11752.6 67.9061 -440.937 67.9061 -11476.2 303.462 -422.455 294.878 -12995.2 GPRESSURE: 508900 567.124 -84.0514 -241.523 144.83 663.467 170.321 -221.711 106.256 -983.129 PRESSAVG: 508900 583.624 67.7748 -70.7567 67.7748 630.435 40.5118 -54.0959 38.3675 -1193.62 GPRESSAVG: 508900 593.669 69.3896 -74.0612 68.7833 633.234 42.3588 -58.8331 40.2135 -1196.42 ENERGY: 508900 6402.8015 12183.8556 5000.6888 251.8394 -113228.0625 1173.2886 0.5947 0.0000 34998.7388 -53216.2550 306.6372 -88214.9938 -53037.9529 308.3273 -12074.6332 82.4872 454925.8632 6.8129 10.1624 SMD 509000 -6.84422 -12.9684 2.11824 0 0 -635.817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 509000 -11464 160.8 -194.83 160.8 -11668.7 255.788 -182.278 252.429 -12658.8 GPRESSURE: 509000 911.914 -124.956 -47.9753 -153.573 929.222 290.062 -22.7174 63.8548 -530.681 PRESSAVG: 509000 547.819 6.29295 -102.827 6.29295 594.35 82.6765 -92.8045 75.0513 -1102.4 GPRESSAVG: 509000 556.442 -0.339164 -113.692 4.22957 593.282 73.8234 -85.9931 80.0704 -1103.7 TIMING: 509000 CPU: 11610.6, 0.0227231/step Wall: 11610.6, 0.0227231/step, 34.659 hours remaining, 176.097656 MB of memory 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 6327.1604 12255.0062 4957.2151 246.1908 -113491.9725 1320.6276 1.2469 0.0000 35114.8936 -53269.6318 307.6549 -88384.5254 -53083.6215 308.4531 -11930.5204 436.8183 454521.4843 13.2550 15.3424 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 -6.81352 -13.0171 1.87263 0 0 -550.839 PRESSURE: 509100 -11363 503.01 -172.928 503.01 -11506.7 288.977 -161.954 272.538 -13422.9 GPRESSURE: 509100 725.097 235 -36.1141 141.694 923.936 90.2616 -125.877 203.563 -1076.03 PRESSAVG: 509100 594.234 -5.16679 -3.45828 -5.16679 557.915 132.384 7.6799 123.632 -1274.05 GPRESSAVG: 509100 578.906 7.54142 -0.764749 -1.88553 555.977 138.151 0.28295 106.069 -1265.94 ENERGY: 509100 6300.8430 12226.1870 5003.0888 256.5415 -113409.4820 1123.6174 1.5416 0.0000 35224.1033 -53273.5594 308.6117 -88497.6627 -53085.8036 308.0553 -12097.5237 191.0025 454785.8175 -40.6333 -43.6849 SMD 509200 -6.82827 -12.9986 1.55812 0 0 -441.929 PRESSURE: 509200 -11940.2 22.1471 -35.4705 22.1471 -11581.8 -34.3819 -16.0757 -51.3777 -14091.6 GPRESSURE: 509200 653.999 -65.0626 173.612 -136.71 930.629 -130.135 223.002 -86.1745 -1530.53 PRESSAVG: 509200 563.207 -14.3821 -48.0916 -14.3821 778.068 -17.0268 -34.4243 -30.8472 -1323.47 GPRESSAVG: 509200 569.465 -12.6251 -35.8281 -15.1124 773.208 -11.5682 -28.0813 -35.2336 -1326.52 ENERGY: 509200 6443.0614 12297.4107 4989.9895 249.4599 -113393.5323 1095.7522 2.3216 0.0000 35030.0824 -53285.4547 306.9118 -88315.5371 -53108.3714 308.7243 -12537.8516 18.0314 454028.7261 5.9348 5.3853 SMD 509300 -6.83939 -12.8068 1.4304 0 0 -397.907 PRESSURE: 509300 -11545.5 5.43574 -42.6356 5.43574 -11858.5 366.694 -25.9429 355.61 -13974.3 GPRESSURE: 509300 558.916 -32.13 -82.9773 191.969 490.557 309.215 168.941 109.952 -1654.46 PRESSAVG: 509300 636.673 -41.606 95.9567 -41.606 719.831 19.4574 113.893 6.98847 -1376.87 GPRESSAVG: 509300 638.445 -44.1167 89.1047 -40.7767 715.452 22.2807 106.85 16.4181 -1375.05 ENERGY: 509300 6309.6826 12326.1430 4976.8452 238.5263 -113265.0174 1058.0262 2.4110 0.0000 35029.2018 -53324.1812 306.9041 -88353.3830 -53141.8205 308.5257 -12459.4456 -201.6634 454186.5645 -6.7884 -7.0500 SMD 509400 -6.72474 -12.8028 1.67476 0 0 -483.142 PRESSURE: 509400 -11139.5 16.9192 163.57 16.9192 -11419.2 -277.067 176.655 -278.602 -13675 GPRESSURE: 509400 1081.31 -74.3666 194.792 -81.1452 841.827 -266.817 216.187 -205.117 -1419.86 PRESSAVG: 509400 667.238 2.26491 77.8798 2.26491 684.759 12.9192 92.7393 6.02395 -1364.45 GPRESSAVG: 509400 663.234 -3.55063 81.4392 1.08542 681.981 9.50571 99.2427 9.30184 -1365.45 ENERGY: 509400 6374.6404 12213.5678 4996.3827 253.1051 -113239.0199 1010.7096 1.3909 0.0000 35197.9374 -53191.2861 308.3824 -88389.2235 -53014.6360 308.9103 -12077.8850 167.7568 454522.2808 -4.1495 -6.7433 SMD 509500 -6.69573 -12.9487 1.49542 0 0 -421.19 PRESSURE: 509500 -11866.4 -534.697 -340.643 -534.697 -11905.7 61.5278 -326.168 52.5607 -14281.6 GPRESSURE: 509500 638.361 -378.42 -167.769 -391.906 217.322 -62.4795 -218.505 26.7538 -1895.29 PRESSAVG: 509500 673.56 -174.587 23.7655 -174.587 586.24 51.473 33.3552 46.9877 -1312.48 GPRESSAVG: 509500 672.547 -174.598 16.7964 -174.478 594.016 49.0093 29.9511 63.4574 -1314.23 ENERGY: 509500 6419.4486 12297.5643 4998.9705 246.8990 -113403.1398 1034.3116 0.8863 0.0000 35184.1557 -53220.9037 308.2617 -88405.0594 -53031.1441 308.5794 -12684.5882 -346.5348 454736.6326 -17.5614 -15.8892 SMD 509600 -6.81367 -12.8334 1.52514 0 0 -431.86 PRESSURE: 509600 -11889.4 -257.181 -322.668 -257.181 -11475.2 385.864 -308.403 379.212 -14087.8 GPRESSURE: 509600 544.347 -214.772 -94.3556 -30.4386 406.302 230.491 -117.051 243.896 -1729.89 PRESSAVG: 509600 611.437 -102.463 25.8063 -102.463 666.418 56.4692 38.6563 52.9337 -1274.21 GPRESSAVG: 509600 609.625 -99.4569 23.6402 -92.4557 663.085 64.1411 45.6961 37.7151 -1276.73 ENERGY: 509600 6368.6994 12229.2948 5104.4580 229.8542 -113152.9853 1071.8005 1.4824 0.0000 34925.3365 -53222.0595 305.9941 -88147.3960 -53041.9985 308.5340 -12484.1171 -259.7468 454902.7083 1.2143 -1.3405 SMD 509700 -6.8652 -12.7056 1.41353 0 0 -393.436 PRESSURE: 509700 -11338.2 -79.3853 118.907 -79.3853 -11046.5 -434.846 139.454 -443.693 -13318 GPRESSURE: 509700 810.426 -224.603 62.5997 -120.819 1023.3 -398.841 125.976 -135.603 -963.431 PRESSAVG: 509700 636.127 -50.0109 -22.6529 -50.0109 671.195 75.38 -6.34545 69.4153 -1225.19 GPRESSAVG: 509700 635.606 -45.2081 -20.6332 -62.8781 666.596 69.8739 -11.6321 75.8918 -1218.82 ENERGY: 509700 6353.4847 12271.5371 5044.9533 230.7685 -113175.1387 992.3928 2.3610 0.0000 34961.3184 -53318.3228 306.3093 -88279.6413 -53137.5279 307.6373 -11900.9179 290.0993 454893.0286 27.3770 27.7953 SMD 509800 -6.77496 -12.9003 1.29785 0 0 -353.596 PRESSURE: 509800 -11313.3 -10.1053 173.765 -10.1053 -11447.5 -41.0442 202.555 -60.6985 -13767.3 GPRESSURE: 509800 693.916 247.208 59.3149 209.572 567.628 75.3339 66.3939 2.06141 -1457.28 PRESSAVG: 509800 567.943 -24.7274 66.3418 -24.7274 580.476 66.0633 91.8287 49.6398 -1234.32 GPRESSAVG: 509800 566.989 -36.0278 63.9131 -12.1095 580.739 67.4372 96.4311 52.9959 -1229.72 ENERGY: 509800 6327.1701 12225.6070 4960.4996 245.5815 -113422.0810 1161.3226 5.2536 0.0000 35205.8521 -53290.7944 308.4518 -88496.6465 -53103.4699 307.8618 -12176.0581 -65.2463 454965.8390 -28.6322 -27.3296 SMD 509900 -6.94678 -13.0125 1.46877 0 0 -413.321 PRESSURE: 509900 -11293.5 116.618 209.828 116.618 -11641.4 135.083 230.983 123.835 -12900.8 GPRESSURE: 509900 879.218 187.328 -9.65817 90.7767 595.422 146.971 97.6423 58.1001 -899.638 PRESSAVG: 509900 622.198 -115.025 63.0142 -115.025 653.336 90.2826 87.8695 76.9349 -1290.57 GPRESSAVG: 509900 627.632 -104.505 70.1849 -127.926 656.097 92.2494 87.3954 63.4051 -1289.44 ENERGY: 509900 6389.3762 12198.3993 4995.8639 250.4902 -113503.5136 1156.3110 2.5447 0.0000 35203.3324 -53307.1958 308.4297 -88510.5283 -53123.2077 308.4335 -11945.2363 191.6674 454791.5709 -5.0127 -1.9048 SMDTITLE: TS CURRENT_POSITION FORCE SMD 510000 -6.85573 -13.1468 1.4984 0 0 -423.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 510000 -11717.6 188.029 189.687 188.029 -11807.5 420.55 210.105 410.108 -13480.5 GPRESSURE: 510000 580.99 117.049 180.135 200.288 389.967 344.052 29.5071 229.987 -1506.94 PRESSAVG: 510000 601.943 12.1918 -27.9083 12.1918 579.442 77.0185 -8.6904 66.7333 -1151.9 GPRESSAVG: 510000 603.175 5.38564 -27.8495 12.2938 593.435 63.3504 -1.65706 75.0206 -1158.9 TIMING: 510000 CPU: 11633.3, 0.0227471/step Wall: 11633.3, 0.0227471/step, 34.6893 hours remaining, 176.097656 MB of memory 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 6377.0243 12084.3154 5045.9648 263.1023 -113238.2539 1073.0166 1.4820 0.0000 35084.9345 -53308.4141 307.3924 -88393.3486 -53125.6091 308.3932 -12335.1690 -178.6607 455693.0840 9.8272 12.5716 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 -6.90545 -13.1547 1.31864 0 0 -361.86 PRESSURE: 510100 -12308 -154.393 563.363 -154.393 -11898.2 254.894 582.402 248.518 -12954.9 GPRESSURE: 510100 415.31 -54.511 508.526 4.01709 433.124 -26.6635 310.167 74.6305 -868.114 PRESSAVG: 510100 522.567 -31.5839 -38.9334 -31.5839 544.874 73.1571 -19.2635 61.5991 -1019.04 GPRESSAVG: 510100 524.455 -31.8548 -27.1286 -32.7574 538.831 90.9704 -36.2837 58.1565 -1017.03 ENERGY: 510100 6386.9933 12286.0992 5024.4440 253.0885 -113428.4224 1097.1749 1.4320 0.0000 35090.7079 -53288.4825 307.4430 -88379.1904 -53101.1701 308.0157 -12387.0525 -6.5604 455674.1145 16.1351 15.4174 SMD 510200 -7.10066 -13.0397 1.38262 0 0 -384.435 PRESSURE: 510200 -12190.7 -25.0248 177.979 -25.0248 -11973.6 168.825 190.899 165.552 -14077.8 GPRESSURE: 510200 326.137 -81.1533 170.865 42.507 550.924 -206.446 226.677 133.39 -1583.72 PRESSAVG: 510200 537.446 84.456 52.1787 84.456 602.796 -0.942202 69.0765 -6.86475 -1139.09 GPRESSAVG: 510200 529.618 91.2244 40.7247 90.411 595.36 3.95946 75.8914 -8.21889 -1142.23 ENERGY: 510200 6362.9205 12294.5060 4993.2634 254.2296 -113420.4979 1157.3615 0.9236 0.0000 35091.9218 -53265.3715 307.4536 -88357.2933 -53075.3864 308.4820 -12747.3333 -235.5516 456530.9232 0.3830 -5.7501 SMD 510300 -6.80498 -13.0018 0.965192 0 0 -239.769 PRESSURE: 510300 -11603.3 350.939 150.429 350.939 -11762.5 88.7637 163.503 74.3532 -13471.4 GPRESSURE: 510300 844.442 241.06 177.141 123.662 910.051 18.6927 241.04 -30.2125 -864.221 PRESSAVG: 510300 605.635 50.9372 21.5956 50.9372 676.755 6.45509 34.3371 -2.41422 -1213.77 GPRESSAVG: 510300 600.011 47.3675 19.3824 55.8441 678.266 -8.29578 38.4995 0.625206 -1216.08 ENERGY: 510300 6374.4401 12217.0786 5002.5594 243.7842 -113626.0058 1449.0941 1.3524 0.0000 35027.7256 -53309.9713 306.8911 -88337.6969 -53127.6886 308.6769 -12279.0478 296.7573 454861.0553 22.8736 20.7321 SMD 510400 -7.0952 -13.0807 1.42322 0 0 -399.232 PRESSURE: 510400 -11622.4 -389.315 -189.161 -389.315 -11351.5 375.55 -173.988 385.884 -13107.5 GPRESSURE: 510400 686.326 -201.851 -15.3437 -258.306 779.279 208.643 48.3326 223.715 -1062.78 PRESSAVG: 510400 613.341 -92.9428 36.5579 -92.9428 512.23 47.0351 49.3375 47.6415 -1175 GPRESSAVG: 510400 611.358 -83.7201 43.2895 -94.1883 512.567 54.9201 41.3573 45.4737 -1174.67 ENERGY: 510400 6328.6380 12150.4988 5039.9737 247.5798 -113407.3975 1195.5352 1.5700 0.0000 35083.0170 -53360.5850 307.3756 -88443.6020 -53177.7052 307.3314 -12027.1248 134.2764 454516.6272 -16.4757 -16.9153 SMD 510500 -6.74417 -13.0775 1.27202 0 0 -347.054 PRESSURE: 510500 -11030.2 -411.724 -376.396 -411.724 -10685.1 244.099 -347.384 240.648 -13262.5 GPRESSURE: 510500 926.945 34.9795 -49.4277 -175.609 1107.69 185.92 45.0066 179.956 -1123.8 PRESSAVG: 510500 530.823 -202.571 -102.618 -202.571 622.61 15.8581 -83.1252 23.7043 -1186.27 GPRESSAVG: 510500 534.342 -206.675 -109.707 -197.27 627.022 12.9904 -78.2939 27.3463 -1184.64 ENERGY: 510500 6302.4764 12209.9721 5046.3297 256.3258 -113499.4512 1276.9783 1.8635 0.0000 35043.0559 -53362.4495 307.0255 -88405.5054 -53172.6018 307.9243 -11659.2797 303.6119 454938.7645 -10.9470 -7.7598 SMD 510600 -7.06366 -12.7768 1.41647 0 0 -397.582 PRESSURE: 510600 -11349 -147.142 -232.162 -147.142 -11469.4 -6.1901 -216.663 0.714951 -13381.9 GPRESSURE: 510600 859.673 -45.196 18.5169 78.0471 817.259 -10.5309 1.79308 -0.329395 -1087.12 PRESSAVG: 510600 515.028 -126.991 -71.8643 -126.991 554.196 53.5849 -52.7597 56.6305 -1122.78 GPRESSAVG: 510600 519.623 -132.695 -72.8426 -141.219 563.091 53.415 -45.6225 59.2139 -1120.65 ENERGY: 510600 6284.3745 12054.8123 5024.4882 244.4288 -113387.7477 1182.2534 1.5847 0.0000 35231.4826 -53364.3230 308.6763 -88595.8057 -53174.8645 307.9575 -12066.7561 196.6022 455488.3493 -17.8532 -12.6440 SMD 510700 -7.01543 -13.1196 1.73634 0 0 -509.05 PRESSURE: 510700 -11478.6 -368.822 35.7182 -368.822 -11563 260.54 49.155 265.97 -12980.4 GPRESSURE: 510700 927.564 -265.07 64.5794 -65.7198 942.324 60.5439 246.895 45.5116 -853.936 PRESSAVG: 510700 487.439 -197.894 -0.633229 -197.894 557.791 107.566 14.7095 114.361 -1054.69 GPRESSAVG: 510700 490.144 -198.788 -0.113606 -189.375 553.776 102.752 10.3705 107.047 -1056.3 ENERGY: 510700 6359.6992 12179.2051 4957.8149 257.4191 -113458.0460 1353.5985 1.1331 0.0000 35024.4968 -53324.6794 306.8629 -88349.1761 -53146.0439 307.6781 -12007.3310 338.6507 455362.3884 -3.1538 -4.1280 SMD 510800 -6.94914 -13.0474 2.00595 0 0 -603.061 PRESSURE: 510800 -11899.8 -349.229 -486.531 -349.229 -11931.1 143.329 -456.867 145.138 -13139 GPRESSURE: 510800 311.934 -181.357 -125.553 -188.333 543.526 9.8998 -189.974 -41.2759 -1209.41 PRESSAVG: 510800 529.846 -114.367 -40.0558 -114.367 605.515 21.5185 -15.5549 24.074 -1213.68 GPRESSAVG: 510800 519.656 -106.459 -25.4147 -121.186 605.894 17.6784 -22.1117 32.5751 -1212.08 ENERGY: 510800 6394.1004 12203.9151 4990.5823 254.0954 -113209.2171 1082.1252 3.7948 0.0000 35142.8726 -53137.7312 307.9000 -88280.6038 -52959.8617 308.5337 -12323.3175 -117.9836 456244.1469 -26.1068 -28.8432 SMD 510900 -7.08656 -13.1701 1.74011 0 0 -511.057 PRESSURE: 510900 -11545.8 -343.633 -224.151 -343.633 -11678.6 -247.173 -205.708 -240.399 -13041.1 GPRESSURE: 510900 713.268 -79.8156 -102.521 -13.3874 584.484 -269.612 9.40136 -36.8101 -1118.24 PRESSAVG: 510900 598.549 -106.898 -62.4446 -106.898 672.601 -31.9449 -37.2174 -29.8503 -1245.61 GPRESSAVG: 510900 609.664 -110.461 -66.9397 -109.314 662.271 -28.016 -32.7359 -30.3423 -1250.13 ENERGY: 510900 6421.6850 12070.1134 4971.0315 233.5561 -113160.7350 1211.9582 2.8276 0.0000 35046.9322 -53202.6310 307.0594 -88249.5632 -53015.6644 308.1253 -12088.5286 59.8374 456821.4456 8.5124 7.2671 SMD 511000 -6.90842 -12.9046 1.33807 0 0 -371.739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 511000 -11514.3 -488.791 -299.289 -488.791 -11614.6 -17.9021 -297.288 -15.0873 -13463 GPRESSURE: 511000 442.368 -192.297 -97.7752 -173.322 337.946 -6.54404 -30.479 -143.595 -1395.22 PRESSAVG: 511000 560.962 -182.031 -82.8975 -182.031 607.248 -20.8803 -72.859 -17.6753 -1169.74 GPRESSAVG: 511000 559.337 -170.471 -82.3349 -175.824 601.939 -12.4485 -78.526 -24.9745 -1166.63 TIMING: 511000 CPU: 11656.1, 0.0227399/step Wall: 11656.1, 0.0227399/step, 34.6721 hours remaining, 176.097656 MB of memory 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 6373.2533 12224.4754 4968.3967 253.3095 -113250.7599 1036.4496 0.9477 0.0000 35158.4719 -53235.4559 308.0367 -88393.9278 -53051.4748 307.6847 -12197.3041 -204.9681 456399.0290 -0.5095 -1.7833 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 -6.84382 -12.8971 1.54879 0 0 -445.287 PRESSURE: 511100 -11128.3 -572.082 -416.252 -572.082 -11765.4 221.69 -408.862 231.306 -13591.8 GPRESSURE: 511100 1054.46 -238.319 -302.686 -306.838 381.559 227.889 -86.5186 289.498 -1213.85 PRESSAVG: 511100 683.266 -203.028 -178.775 -203.028 532.698 -24.551 -176.904 -16.9165 -1226.21 GPRESSAVG: 511100 677.868 -210.783 -174.563 -200.964 545.199 -24.9055 -178.21 -12.9927 -1223.43 ENERGY: 511100 6315.7785 12289.6845 4992.9388 245.5585 -113379.0929 1146.1135 1.5712 0.0000 35118.0958 -53269.3520 307.6829 -88387.4478 -53092.9027 308.5068 -12161.8083 74.0569 455444.8294 -3.4151 -0.1202 SMD 511200 -6.76537 -12.9101 1.92027 0 0 -574.683 PRESSURE: 511200 -11675.7 -725.334 -353.779 -725.334 -11972 133.429 -334.112 149.709 -13380 GPRESSURE: 511200 781.206 -413.111 -166.942 -573.172 178.899 232.565 -9.40925 155.31 -1094.66 PRESSAVG: 511200 759.487 -316.516 -84.0148 -316.516 466.451 -42.6422 -70.8607 -27.2683 -1281.13 GPRESSAVG: 511200 760.915 -322 -92.6082 -303.971 468.29 -51.0424 -64.7555 -28.0861 -1278.15 ENERGY: 511200 6350.2665 12276.4160 4981.4741 250.7666 -113515.4691 1219.1428 3.3267 0.0000 35036.5792 -53397.4973 306.9687 -88434.0765 -53209.9843 308.7320 -12342.5886 -44.8526 456023.0193 -18.3981 -16.3153 SMD 511300 -6.796 -12.884 1.85507 0 0 -552.382 PRESSURE: 511300 -11599.2 -402.014 -620.219 -402.014 -11692.1 -79.0703 -609.041 -69.5081 -13087.2 GPRESSURE: 511300 757.83 -303 -191.721 -121.757 785.722 -2.08468 -206.565 106.359 -850.714 PRESSAVG: 511300 658.829 -360.547 -100.149 -360.547 538.432 41.6806 -84.1763 53.7171 -1146.57 GPRESSAVG: 511300 659.916 -364.318 -100.868 -376.566 543.23 49.7658 -79.0763 54.6952 -1150.29 ENERGY: 511300 6311.9862 12187.7768 5009.2848 253.5695 -113866.8780 1388.8121 1.7763 0.0000 35161.0983 -53552.5740 308.0597 -88713.6723 -53366.4369 308.0392 -12126.1782 230.9459 454491.7144 16.8958 17.6180 SMD 511400 -6.84791 -12.849 1.68018 0 0 -491.973 PRESSURE: 511400 -11322 -461.152 -180.997 -461.152 -11658.6 -161.403 -169.008 -159.113 -13057.4 GPRESSURE: 511400 911.604 -390.25 -130.591 -211.201 659.196 13.7927 -69.8365 -168.904 -986.525 PRESSAVG: 511400 582.114 -341.951 -19.7234 -341.951 651.083 70.781 -3.03452 73.4341 -1164.9 GPRESSAVG: 511400 579.999 -339.758 -19.5699 -334.248 640.847 70.8375 -7.1393 61.0137 -1168.26 ENERGY: 511400 6235.9767 12138.7295 4965.0055 268.5817 -113526.7855 1310.1602 1.3057 0.0000 35057.6165 -53549.4098 307.1530 -88607.0262 -53360.3159 307.5046 -12012.6823 194.7585 455467.7492 22.7647 17.5299 SMD 511500 -6.88526 -12.9251 1.47231 0 0 -420.108 PRESSURE: 511500 -10991.9 15.2133 16.9055 15.2133 -11320.4 -332.483 26.0782 -322.215 -13705.2 GPRESSURE: 511500 1221.79 65.0077 147.572 -127.309 723.004 -117.515 188.837 -193.533 -1466.57 PRESSAVG: 511500 498.503 -214.748 58.9317 -214.748 523.968 -124.564 71.935 -120.165 -1025.78 GPRESSAVG: 511500 498.466 -205.09 59.0703 -218.931 526.14 -127.838 65.1693 -110.067 -1028.03 ENERGY: 511500 6252.0396 12197.2306 5001.6786 242.4609 -113538.6769 1208.1300 0.7526 0.0000 35107.3898 -53528.9948 307.5891 -88636.3846 -53339.5046 307.3496 -12005.8236 159.4088 454437.8413 -1.1034 -1.1429 SMD 511600 -6.78481 -12.8458 1.39281 0 0 -392.838 PRESSURE: 511600 -11572 -361.684 -73.068 -361.684 -11521.2 -371.942 -56.7507 -361.409 -13699.7 GPRESSURE: 511600 431.765 -29.7371 100.777 -158.316 612.701 -272.991 -51.0597 -437.007 -1733.26 PRESSAVG: 511600 521.958 -88.1775 20.6069 -88.1775 636.494 -132.237 32.6054 -122.364 -1130.51 GPRESSAVG: 511600 525.489 -90.6093 10.6037 -91.7673 634.843 -136.702 34.9905 -118.582 -1131.94 ENERGY: 511600 6364.2710 12296.1744 5026.6904 226.9908 -113578.7055 1065.9219 2.3591 0.0000 35081.3685 -53514.9293 307.3611 -88596.2978 -53328.5382 307.8587 -12264.2985 -229.5969 455034.8756 9.3154 9.4653 SMD 511700 -6.94042 -12.9924 1.18162 0 0 -319.82 PRESSURE: 511700 -11668.3 -213.677 -267.956 -213.677 -10935.4 -719.226 -259.006 -702.083 -13168.4 GPRESSURE: 511700 743.19 -216.109 -36.6089 -122.596 1178.69 -541.088 -110.901 -489.779 -1005.53 PRESSAVG: 511700 529.334 -135.876 -62.4296 -135.876 638.92 -184.807 -53.3264 -173.003 -1123.31 GPRESSAVG: 511700 525.439 -146.402 -53.1257 -133.283 640.853 -180.062 -47.2431 -171.627 -1120.76 ENERGY: 511700 6291.4700 12232.8904 4965.7472 254.6765 -113595.5136 1293.1712 4.2579 0.0000 35076.7530 -53476.5475 307.3207 -88553.3005 -53283.2406 308.9104 -11924.0311 305.4510 453778.6105 14.9809 15.1762 SMD 511800 -6.94368 -12.8012 1.50141 0 0 -431.26 PRESSURE: 511800 -11688.5 -68.2987 135.904 -68.2987 -11797.6 -21.8489 151.329 -7.93054 -12983.3 GPRESSURE: 511800 685.299 -96.4533 147.93 86.2172 758.975 -53.7278 294.819 54.7458 -764.537 PRESSAVG: 511800 450.509 -21.9871 29.7566 -21.9871 619.545 -154.713 40.911 -140.513 -1162.86 GPRESSAVG: 511800 458.716 -20.9986 29.8975 -29.3152 629.077 -156.466 50.3849 -140.736 -1156.59 ENERGY: 511800 6276.5259 12262.4396 4998.3866 239.6583 -113513.2080 980.6224 4.5128 0.0000 35257.0709 -53493.9916 308.9005 -88751.0625 -53305.1651 307.7158 -12156.4432 226.5789 453798.8502 -30.9361 -22.9323 SMD 511900 -7.00836 -13.0621 1.44254 0 0 -411.157 PRESSURE: 511900 -12100.9 -137.016 -366.981 -137.016 -12036.8 -348.498 -357.341 -339.938 -12896.2 GPRESSURE: 511900 287.097 -72.179 -228.897 169.221 584.523 -139.737 56.458 -248.744 -1051.29 PRESSAVG: 511900 464.49 -96.3246 58.1225 -96.3246 681.722 23.2911 74.8073 30.2629 -1149.24 GPRESSAVG: 511900 455.876 -103.337 52.7053 -74.956 680.663 23.0777 80.1397 22.5834 -1154.18 ENERGY: 511900 6434.3960 12343.2493 4928.1868 246.8554 -113511.2052 1078.8069 3.5909 0.0000 35072.8209 -53403.2990 307.2862 -88476.1200 -53221.2971 307.5198 -12344.6550 -59.8894 453356.9484 -1.0078 -5.8786 SMD 512000 -6.89516 -12.9761 1.37759 0 0 -388.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 512000 -12018 -193.337 -127.475 -193.337 -12120.7 331.108 -111.08 341.106 -13667.9 GPRESSURE: 512000 235.801 -19.7318 77.6284 -73.1983 538.992 269.876 74.7958 354.977 -1696.9 PRESSAVG: 512000 526.613 -117.376 -30.9058 -117.376 687.263 54.9434 -17.0303 60.0493 -1130.97 GPRESSAVG: 512000 527.282 -112.261 -21.3487 -126.55 680.542 51.207 -40.5267 60.3251 -1135.61 TIMING: 512000 CPU: 11678.8, 0.022735/step Wall: 11678.8, 0.022735/step, 34.6583 hours remaining, 176.097656 MB of memory 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 6468.2697 12256.9902 4955.0570 238.8916 -113200.5310 1054.5596 3.4002 0.0000 34834.3355 -53389.0272 305.1968 -88223.3628 -53212.6746 308.3705 -12602.2133 -307.3687 454654.3568 27.6363 24.0706 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 -6.99348 -13.0338 1.50485 0 0 -433.496 PRESSURE: 512100 -10870.9 -240.146 -227.137 -240.146 -11693.2 -59.421 -215.868 -55.5449 -12880.7 GPRESSURE: 512100 1102.28 -240.018 -26.8375 -80.0096 1008.9 -69.3152 -213.295 -7.61179 -731.36 PRESSAVG: 512100 524.647 -71.6658 -59.7087 -71.6658 710.001 41.0224 -44.7233 49.5176 -1259.75 GPRESSAVG: 512100 529.759 -62.1918 -57.5617 -84.1356 707.479 39.8567 -35.8811 55.938 -1249.28 ENERGY: 512100 6334.3805 12144.8056 4974.5673 246.5154 -113465.5472 1225.9247 2.5007 0.0000 35225.0374 -53311.8157 308.6199 -88536.8531 -53126.2295 307.7928 -11814.9629 459.9408 453774.9203 -8.3665 -4.0149 SMD 512200 -6.82573 -13.0953 1.59336 0 0 -464.591 PRESSURE: 512200 -11004.5 -183.331 289.349 -183.331 -11451.9 -51.2616 305.735 -68.444 -13172.1 GPRESSURE: 512200 988.828 -111.349 165.026 33.7369 907.639 -76.6187 -69.4684 -21.4786 -1044.61 PRESSAVG: 512200 504.391 -47.4948 57.9847 -47.4948 664.353 26.662 73.4697 17.7619 -1188.65 GPRESSAVG: 512200 501.988 -50.6227 48.5526 -41.8183 656.705 43.3699 71.8021 13.0968 -1197.12 ENERGY: 512200 6417.0191 12125.7237 5020.2502 243.3619 -113453.5011 1128.5698 1.7746 0.0000 35168.2011 -53348.6007 308.1219 -88516.8017 -53165.0291 308.2151 -11876.1485 283.9509 453596.4630 -6.6349 -12.8098 LDB: ============= START OF LOAD BALANCING ============== 11692 LDB: ============== END OF LOAD BALANCING =============== 11692 SMD 512300 -7.18408 -13.0802 1.37467 0 0 -388.968 PRESSURE: 512300 -11228.6 -65.0874 355.725 -65.0874 -11890.7 -191.354 362.108 -205.641 -13865.9 GPRESSURE: 512300 726.881 43.9874 250.182 0.929778 327.132 -11.4296 156.888 -151.167 -1661.57 PRESSAVG: 512300 521.601 -114.849 20.9431 -114.849 697.989 37.8673 28.5617 25.8726 -1258.03 GPRESSAVG: 512300 522.898 -115.384 21.2335 -123.196 700.207 40.2784 27.2134 20.7505 -1254.36 ENERGY: 512300 6386.0045 12218.9298 4954.4848 244.3531 -113248.7295 1030.5950 1.5583 0.0000 35100.6404 -53312.1635 307.5300 -88412.8039 -53135.8974 308.6456 -12328.4280 -202.5187 454291.6371 -12.8123 -10.4195 LDB: ============= START OF LOAD BALANCING ============== 11694.3 LDB: TIME 11694.3 LOAD: AVG 1.57616 MAX 1.63638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29747 LDB: TIME 11694.3 LOAD: AVG 1.57616 MAX 1.63638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29747 LDB: ============== END OF LOAD BALANCING =============== 11694.3 SMD 512400 -7.10145 -13.0162 1.29727 0 0 -362.426 PRESSURE: 512400 -11086 -282.309 107.359 -282.309 -11210.6 -116.785 108.834 -129.361 -13498.6 GPRESSURE: 512400 851.87 -125.403 -39.0459 -274.053 777.716 -115.141 37.6699 -82.1014 -1341.1 PRESSAVG: 512400 596.693 -33.0406 114.341 -33.0406 654.574 1.72334 119.571 -14.9599 -1232.85 GPRESSAVG: 512400 595.403 -38.1357 123.635 -24.9728 654.839 -10.8424 109.928 -2.16222 -1229.04 ENERGY: 512400 6288.8879 12234.5534 4971.1057 242.2370 -113151.7246 845.3373 1.5147 0.0000 35194.4092 -53373.6794 308.3515 -88568.0885 -53191.6808 308.6028 -11931.7380 96.1605 455335.8684 6.1393 7.0659 SMD 512500 -6.93289 -13.0811 1.65949 0 0 -488.607 PRESSURE: 512500 -11636.4 205.888 214.753 205.888 -11477 363.184 222.435 351.53 -13251.2 GPRESSURE: 512500 531.134 8.22558 275.836 98.8737 609.071 239.398 294.511 127.504 -1104.06 PRESSAVG: 512500 599.271 -17.4341 52.2681 -17.4341 670.104 -31.5633 56.686 -39.698 -1232.32 GPRESSAVG: 512500 604.254 -19.1733 46.6979 -13.8193 666.475 -23.0225 66.1435 -56.4447 -1234.99 ENERGY: 512500 6367.3160 12359.6873 4960.9498 238.0941 -113339.9185 1138.4181 1.8150 0.0000 34875.7690 -53397.8692 305.5598 -88273.6383 -53211.4478 308.1476 -12121.5436 12.0495 454866.7734 12.3510 11.9141 SMD 512600 -7.07675 -13.1921 1.85585 0 0 -557.171 PRESSURE: 512600 -11536.1 173.423 632.023 173.423 -11019.2 -59.3768 638.195 -67.4535 -12916.7 GPRESSURE: 512600 794.086 146.123 402.349 -73.0444 1115.05 -72.0128 338.03 -117.802 -849.373 PRESSAVG: 512600 578.661 44.1273 42.052 44.1273 575.568 -12.6928 47.8893 -24.1076 -1193.41 GPRESSAVG: 512600 578.364 45.7308 43.6877 35.2439 582.764 -23.3035 44.5622 -14.5961 -1194.9 ENERGY: 512600 6298.4434 12302.8459 4966.0885 234.6907 -113609.8760 1184.1738 1.2927 0.0000 35150.1961 -53472.1450 307.9642 -88622.3411 -53288.4302 307.4147 -11823.9892 353.2552 454725.9332 -13.0588 -11.2573 SMD 512700 -7.14016 -13.2946 1.47027 0 0 -423.567 PRESSURE: 512700 -11373.2 337.141 502.47 337.141 -11563.3 -166.32 511.876 -174.366 -13548.1 GPRESSURE: 512700 543.541 76.0669 262.646 2.53843 675.035 -40.1683 352.343 -6.805 -1486.84 PRESSAVG: 512700 607.773 53.8402 159.354 53.8402 668.34 -12.2031 164.811 -19.7685 -1316.34 GPRESSAVG: 512700 606.004 60.345 155.073 58.8301 662.504 -12.6559 152.355 -21.8055 -1321.62 ENERGY: 512700 6239.9130 12236.6737 4968.9472 247.5865 -113388.3267 1159.6915 1.8641 0.0000 35018.9751 -53514.6755 306.8145 -88533.6506 -53318.3599 307.5972 -12161.5506 -89.4223 456140.7702 -13.4081 -17.7032 SMD 512800 -7.36216 -13.072 1.68212 0 0 -497.512 PRESSURE: 512800 -11935.9 315.11 317.923 315.11 -11510.9 -315.31 326.357 -314.206 -13874 GPRESSURE: 512800 200.992 -5.45115 220.032 250.924 645.12 -177.117 306.141 -169.793 -1719.27 PRESSAVG: 512800 606.83 114.125 36.6342 114.125 722.191 -94.2155 43.4042 -91.8888 -1352.6 GPRESSAVG: 512800 601.455 113.265 32.797 112.466 725.042 -84.7327 67.9362 -87.3143 -1350.41 ENERGY: 512800 6420.9358 12231.6618 5009.7206 252.5411 -113191.8346 1037.0466 1.7314 0.0000 34666.7046 -53571.4926 303.7281 -88238.1972 -53392.6136 306.5085 -12440.2938 -291.0519 456340.3529 -7.8589 -7.9721 SMD 512900 -7.1761 -13.4062 1.66169 0 0 -490.762 PRESSURE: 512900 -11885 -13.8286 276.839 -13.8286 -11973.2 13.2426 289.807 4.1925 -13508.5 GPRESSURE: 512900 597.091 -29.82 179.279 -2.61278 539.654 8.04736 11.8296 39.3768 -1207.37 PRESSAVG: 512900 632.774 120.702 72.6037 120.702 582.68 -97.5632 77.8619 -98.3763 -1223.21 GPRESSAVG: 512900 639.086 115.342 82.7916 135.399 588.299 -97.2993 68.1205 -94.5865 -1217.6 ENERGY: 512900 6408.1643 12191.4099 4962.4534 246.6810 -113781.7076 1350.3828 1.9058 0.0000 35084.1572 -53536.5531 307.3856 -88620.7103 -53356.1021 307.4886 -12455.5556 -23.5427 455123.8458 -2.5868 3.2611 SMD 513000 -7.20282 -13.2732 1.47245 0 0 -425.366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 513000 -11967.9 1.95277 170.762 1.95277 -11998.6 -250.54 175.523 -257.56 -13120 GPRESSURE: 513000 712.384 -181.647 -16.4841 -112.066 530.724 45.7277 81.2585 -241.273 -978.115 PRESSAVG: 513000 589.822 99.1951 73.7636 99.1951 466.03 -92.7144 80.0542 -103.256 -1189.85 GPRESSAVG: 513000 587.468 99.1935 64.0252 85.5628 472.236 -90.7189 78.8975 -104.779 -1191.5 TIMING: 513000 CPU: 11701.5, 0.0227521/step Wall: 11701.5, 0.0227521/step, 34.678 hours remaining, 176.097656 MB of memory 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 6317.3801 12153.3072 5007.6913 236.5408 -113628.4096 1294.1537 2.7047 0.0000 35097.3562 -53519.2757 307.5012 -88616.6319 -53338.6349 307.6782 -12362.1770 88.3311 455676.2073 -44.6661 -43.9305 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 -7.23346 -13.1649 1.21991 0 0 -337.984 PRESSURE: 513100 -11872.3 31.9964 265.519 31.9964 -11975.6 -105.251 268.557 -111.77 -12622.4 GPRESSURE: 513100 307.537 -114.591 135.174 34.2817 570.533 -67.0771 177.502 16.545 -745.975 PRESSAVG: 513100 545.332 119.002 88.7925 119.002 512.442 -66.483 98.1533 -79.2847 -1052.87 GPRESSAVG: 513100 542.226 123.891 99.15 118.619 501.888 -74.5487 96.8931 -82.0032 -1057.64 ENERGY: 513100 6403.4923 12157.8028 4968.5814 242.5555 -113552.7774 1182.0902 1.7956 0.0000 35004.8158 -53591.6437 306.6904 -88596.4595 -53412.9046 307.6888 -12156.7620 44.0316 455304.0942 1.6340 -4.5071 SMD 513200 -7.19877 -13.1879 1.30711 0 0 -368.623 PRESSURE: 513200 -11218.5 -110.621 -64.9169 -110.621 -11878.8 63.9392 -59.5954 62.898 -13401.8 GPRESSURE: 513200 746.284 -246.163 -17.5654 24.4213 503.211 186.706 -130.599 158.171 -1202.83 PRESSAVG: 513200 669.945 106.529 -60.9607 106.529 531.218 -17.3023 -54.8534 -25.5304 -1203.18 GPRESSAVG: 513200 668.777 105.227 -58.0317 109.559 543.787 -13.3429 -54.7724 -20.6861 -1203 ENERGY: 513200 6330.3672 12225.9785 5018.1941 238.9787 -113612.3857 1142.4624 1.5006 0.0000 35009.6234 -53645.2809 306.7325 -88654.9043 -53464.4472 307.7382 -12166.3819 15.5557 454543.3590 -0.6719 3.1885 SMD 513300 -7.20146 -13.3421 1.39002 0 0 -397.773 PRESSURE: 513300 -11468.5 -14.3378 145.132 -14.3378 -11924.8 -155.324 152.423 -155.854 -13729.3 GPRESSURE: 513300 599.593 98.9741 216.379 32.9568 560.246 -189.708 145.773 -61.8993 -1598.59 PRESSAVG: 513300 655.247 -2.92586 59.8464 -2.92586 523.617 -45.4357 66.1828 -48.5994 -1133.09 GPRESSAVG: 513300 656.026 -13.7569 50.5861 5.57318 515.933 -42.5204 64.2567 -54.7589 -1130.92 ENERGY: 513300 6318.2629 12275.4318 5039.4322 244.0199 -113820.1930 1214.7439 1.0906 0.0000 35085.1529 -53642.0587 307.3943 -88727.2117 -53456.1773 307.4959 -12374.2236 -146.2497 454572.4724 15.2564 13.6792 SMD 513400 -7.00904 -13.0953 1.78416 0 0 -535.046 PRESSURE: 513400 -11938.6 -70.1015 -22.058 -70.1015 -12218.7 -149.039 -20.426 -157.959 -13247 GPRESSURE: 513400 246.201 110.257 58.1464 -130.362 314.54 -169.766 119.369 204.738 -1121.75 PRESSAVG: 513400 681.471 -5.23192 73.272 -5.23192 502.312 69.3261 78.2341 64.6626 -1218.4 GPRESSAVG: 513400 682.92 -5.83603 71.8985 -17.764 505.483 60.7281 87.2166 64.7427 -1218.82 ENERGY: 513400 6377.8319 12110.1460 5046.6995 245.9916 -113762.3668 1244.4681 1.2789 0.0000 35136.5690 -53599.3818 307.8448 -88735.9509 -53419.9808 307.3769 -12468.1384 -187.0035 454696.3843 -11.5380 -10.1379 SMD 513500 -7.3197 -13.0223 1.54954 0 0 -453.886 PRESSURE: 513500 -11393.9 -57.2324 118.263 -57.2324 -12045.2 -363.158 117.433 -370.539 -12668.9 GPRESSURE: 513500 607.116 -153.082 -14.8221 -90.8086 417.209 -119.733 -125.167 -176.648 -661.424 PRESSAVG: 513500 587.203 8.34144 136.321 8.34144 522.883 -125.097 137.652 -133.562 -1099.39 GPRESSAVG: 513500 595.174 12.1284 136.14 15.3252 523.972 -114.926 136.008 -120.972 -1096.93 ENERGY: 513500 6259.0818 12181.7932 4970.8040 243.3402 -113705.1094 1236.7754 1.0925 0.0000 35215.0887 -53597.1337 308.5327 -88812.2224 -53402.9567 307.9597 -12036.0010 120.9671 454302.3846 3.5644 7.4042 SMD 513600 -7.06395 -13.1347 1.45391 0 0 -421.011 PRESSURE: 513600 -11998.8 -84.0482 40.0912 -84.0482 -12547.4 146.358 47.371 143.354 -13635.3 GPRESSURE: 513600 177.293 60.4215 -74.4934 -61.3444 -228.716 95.0041 -38.5108 71.9783 -1422.74 PRESSAVG: 513600 575.15 -36.6282 85.9774 -36.6282 454.919 51.1112 88.513 44.9227 -983.802 GPRESSAVG: 513600 580.244 -30.7087 81.787 -33.421 443.342 47.7975 87.6715 39.0253 -981.795 ENERGY: 513600 6431.6239 12192.2396 5028.1153 257.8093 -113599.0525 1000.5476 0.8882 0.0000 35070.2625 -53617.5660 307.2638 -88687.8285 -53424.6148 307.6940 -12727.1820 -491.3890 456137.1779 15.4221 13.9301 SMD 513700 -7.07136 -13.178 1.52057 0 0 -444.517 PRESSURE: 513700 -11647.3 425.915 242.04 425.915 -12244.4 -149.821 258.289 -152.758 -13325.3 GPRESSURE: 513700 738.594 126.881 30.6309 160.741 417.551 -204.707 135.402 -190.045 -981.683 PRESSAVG: 513700 684.059 21.7267 144.932 21.7267 475.005 60.0538 156.396 58.452 -1093.39 GPRESSAVG: 513700 669.13 26.1056 151.65 21.4476 485.427 52.8161 144.089 61.4797 -1094.8 ENERGY: 513700 6386.0148 12162.8652 4989.4395 263.2417 -113550.2385 1211.8477 1.2394 0.0000 34954.1644 -53581.4258 306.2466 -88535.5903 -53394.7136 306.9275 -12405.6619 58.1537 455440.7249 21.8910 19.9184 SMD 513800 -6.75207 -12.4714 1.44158 0 0 -417.421 PRESSURE: 513800 -11627.8 453.417 207.713 453.417 -11868.1 69.9173 217.087 69.0608 -13064.6 GPRESSURE: 513800 643.33 16.4069 93.0355 298.518 521.336 2.94384 253.621 -115.288 -981.411 PRESSAVG: 513800 703.926 58.7575 145.815 58.7575 473.677 -10.0626 160.816 -9.37281 -1181.82 GPRESSAVG: 513800 704.29 42.0228 147.006 49.8063 470.392 -13.1407 169.243 -24.4766 -1185.11 ENERGY: 513800 6455.1800 12101.9915 5006.1859 269.7163 -113462.1450 1141.0821 1.2090 0.0000 35053.8134 -53432.9669 307.1197 -88486.7803 -53253.8244 307.7080 -12186.8469 61.0850 454736.9422 -1.4056 -3.4744 SMD 513900 -7.23764 -12.5646 1.64549 0 0 -488.606 PRESSURE: 513900 -11605.6 61.3379 -157.841 61.3379 -11551.4 -80.6314 -147.892 -84.8186 -12724.8 GPRESSURE: 513900 807.341 117.974 -104.363 345.993 520.934 -223.03 -196.114 -85.0961 -861.408 PRESSAVG: 513900 718.043 100.635 122.524 100.635 469.989 20.0348 132.392 14.292 -1157.84 GPRESSAVG: 513900 718.632 101.694 116.799 106.57 462.164 24.0022 138.154 28.6339 -1160.9 ENERGY: 513900 6299.3180 12305.2327 5064.0878 227.9845 -113535.3774 1173.4533 1.4834 0.0000 35043.0713 -53420.7464 307.0256 -88463.8177 -53241.3784 307.7589 -11960.6209 155.6224 454498.5681 10.0625 6.6325 SMD 514000 -6.81293 -13.0641 1.24386 0 0 -349.43 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 514000 -11355.5 193.994 19.1085 193.994 -11942.1 219.136 45.2248 200.93 -13627.2 GPRESSURE: 514000 1009.94 65.6447 -57.4818 55.8758 553.556 -60.7336 -121.035 -92.6245 -1375.89 PRESSAVG: 514000 583.447 60.1134 36.5 60.1134 453.997 27.5568 51.323 18.9014 -1124.27 GPRESSAVG: 514000 577.435 66.1902 41.6797 47.4473 469.076 31.0478 39.0798 5.47606 -1126.27 TIMING: 514000 CPU: 11724.3, 0.0227757/step Wall: 11724.3, 0.0227757/step, 34.7077 hours remaining, 176.097656 MB of memory 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 6492.4566 12199.0649 4999.3475 259.6644 -113874.9312 1417.1319 2.2692 0.0000 35015.6390 -53489.3576 306.7853 -88504.9966 -53313.2604 308.3973 -12308.2809 62.5335 454450.8280 -28.9419 -26.5859 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 -6.83997 -13.15 1.30361 0 0 -370.534 PRESSURE: 514100 -11803.3 -216.156 -377.333 -216.156 -12064.6 -169.686 -348.596 -192.189 -14056.6 GPRESSURE: 514100 283.788 -84.2163 -288.4 -185.915 599.511 -178.709 -116.703 -264.467 -1562.48 PRESSAVG: 514100 735.211 -30.6788 41.4351 -30.6788 600.304 -32.1056 63.8115 -45.357 -1230.09 GPRESSAVG: 514100 737.787 -24.2233 40.0793 -13.5183 597.338 -32.0229 73.4443 -26.3524 -1224.9 ENERGY: 514100 6372.6505 12302.0185 5065.5496 248.7263 -113611.5853 1206.5772 1.9454 0.0000 34842.7569 -53571.3610 305.2706 -88414.1179 -53386.9605 307.2123 -12641.5220 -226.3924 454599.1436 35.1430 36.7427 SMD 514200 -7.30656 -12.7726 1.20969 0 0 -338.255 PRESSURE: 514200 -11463.1 -233.095 -313.003 -233.095 -11584.2 168.266 -303.491 154.582 -13301.4 GPRESSURE: 514200 725.376 -81.8372 -139.036 -221.333 638.429 252.738 -159.373 55.4451 -1251.55 PRESSAVG: 514200 753.325 -131.5 62.7701 -131.5 628.479 -23.9349 78.2034 -41.2409 -1245.77 GPRESSAVG: 514200 755.438 -127.031 63.8999 -139.157 627.648 -18.7609 79.2069 -50.7321 -1244.69 ENERGY: 514200 6288.5530 12173.7362 5043.0611 240.1139 -113699.1557 1209.9500 1.4202 0.0000 35079.7877 -53662.5335 307.3473 -88742.3212 -53470.5346 307.4833 -12116.2529 37.4193 453999.0632 45.3443 46.1311 SMD 514300 -6.94741 -13.0744 1.09143 0 0 -297.52 PRESSURE: 514300 -11373.6 -172.592 129.542 -172.592 -11437.1 153.55 143.935 137.544 -13178.8 GPRESSURE: 514300 881.858 -105.857 165.094 -71.3287 813.886 56.0921 122.257 -41.0558 -1079.91 PRESSAVG: 514300 687.621 -68.2396 -8.60411 -68.2396 614.133 -38.5996 1.76864 -49.8446 -1281.7 GPRESSAVG: 514300 690.436 -67.9487 -15.8301 -70.6599 612.335 -48.3368 12.7561 -52.5893 -1280.16 ENERGY: 514300 6337.1215 12234.7353 4991.3975 234.0593 -113661.8221 1111.7597 2.6065 0.0000 35240.9453 -53509.1970 308.7592 -88750.1423 -53326.1144 307.4533 -11996.4822 205.2764 453108.9701 6.6856 7.5355 SMD 514400 -7.04567 -13.2492 1.30692 0 0 -372.726 PRESSURE: 514400 -11659.2 -183.779 179.289 -183.779 -11660.4 -97.3655 193.511 -116.21 -13388.1 GPRESSURE: 514400 565.526 -102.169 114.64 -211.083 579.266 -238.444 99.2252 -60.0798 -1158.49 PRESSAVG: 514400 581.452 -118.416 33.3923 -118.416 617.444 -11.9255 45.1584 -25.1838 -1195.13 GPRESSAVG: 514400 576.993 -130.545 42.6499 -110.867 611.399 -11.4049 31.6174 -24.6829 -1192.71 ENERGY: 514400 6377.2467 12241.9828 5043.3698 264.0161 -113432.5063 1024.5870 1.9226 0.0000 34899.4749 -53579.9064 305.7675 -88479.3813 -53392.1232 308.2564 -12235.9190 -4.5662 453646.4835 1.2558 -1.4393 SMD 514500 -6.83411 -13.0084 1.46566 0 0 -428.221 PRESSURE: 514500 -11718.3 -402.276 -111.492 -402.276 -11858.6 -175.23 -104.586 -199.616 -13828.8 GPRESSURE: 514500 332.84 -150.55 23.9668 -151.969 312.872 -308.478 19.8023 -222.194 -1662.97 PRESSAVG: 514500 648.6 -182.079 111.537 -182.079 605.731 57.2894 121.148 35.5888 -1227.5 GPRESSAVG: 514500 647.568 -169.596 106.452 -188.204 606.978 67.5832 125.836 36.8386 -1231.67 ENERGY: 514500 6355.7084 12034.4178 5024.3142 248.0026 -113585.1482 1169.1057 1.6527 0.0000 35105.1730 -53646.7738 307.5697 -88751.9468 -53453.9511 307.8770 -12468.5790 -339.0860 453983.3080 8.9429 7.6251 SMD 514600 -7.0964 -12.8813 1.19574 0 0 -334.797 PRESSURE: 514600 -11783.4 111.745 116.836 111.745 -11232.9 -56.2284 121.634 -76.6484 -13603.4 GPRESSURE: 514600 418.557 -151.02 240.818 4.44788 537.409 -206.039 218.009 -118.264 -1570.99 PRESSAVG: 514600 607.083 -108.114 51.7638 -108.114 640.447 -23.2679 56.306 -46.4379 -1198.25 GPRESSAVG: 514600 610.723 -121.328 51.9283 -110.202 641.884 -27.0056 61.1501 -44.3418 -1193.91 ENERGY: 514600 6357.1817 12174.4648 5004.3803 247.7723 -113380.6706 1027.1852 1.7374 0.0000 35055.4645 -53512.4844 307.1342 -88567.9489 -53323.8147 307.7480 -12206.5938 -205.0066 454010.4972 16.4275 19.5646 SMD 514700 -6.77777 -12.8401 1.17972 0 0 -329.581 PRESSURE: 514700 -11800.3 123.798 180.469 123.798 -11310.4 -107.164 185.662 -127.132 -13711.2 GPRESSURE: 514700 559.018 -2.91049 313.393 65.6575 980.07 -121.358 355.6 -142.603 -1361.92 PRESSAVG: 514700 661.492 -171.229 176.935 -171.229 631.143 -69.5034 183.998 -91.6827 -1231.98 GPRESSAVG: 514700 669.269 -166.672 186.679 -157.986 636.781 -57.4689 172.868 -109.182 -1239.06 ENERGY: 514700 6370.3430 12288.2129 4984.5401 248.1050 -113609.9923 1153.1678 2.2852 0.0000 35011.2096 -53552.1287 306.7464 -88563.3383 -53377.7909 307.8848 -12273.9412 59.0557 452763.7751 20.2188 22.3288 SMD 514800 -6.97492 -13.1575 1.52957 0 0 -451.465 PRESSURE: 514800 -11290.7 12.4234 387.728 12.4234 -12164.3 -14.3555 402.043 -38.5089 -13817.5 GPRESSURE: 514800 745.827 7.98984 364.353 -31.5267 637.688 152.274 194.99 83.1612 -1376.78 PRESSAVG: 514800 686.422 -45.9835 93.6553 -45.9835 630.401 -86.8571 104.422 -107.998 -1335.35 GPRESSAVG: 514800 676.858 -53.4978 86.5189 -53.5752 628.372 -101.99 99.7877 -92.253 -1332.84 ENERGY: 514800 6354.6896 12110.1760 4991.5804 250.0271 -113391.0706 932.2410 2.0654 0.0000 35204.2718 -53546.0193 308.4379 -88750.2910 -53358.5714 307.5145 -12424.1461 2.2467 453199.2526 -6.1765 -9.2034 SMD 514900 -7.19052 -13.3379 1.73202 0 0 -522.142 PRESSURE: 514900 -11276.8 -20.7387 215.269 -20.7387 -11539.4 -252.562 231.447 -278.984 -13719.2 GPRESSURE: 514900 1060.68 184.145 39.157 124.339 623.317 -158.291 151.5 -282.237 -1396.46 PRESSAVG: 514900 734.455 -227.269 132.115 -227.269 659.745 -87.9306 145.724 -112.819 -1309.35 GPRESSAVG: 514900 731.427 -212.052 131.853 -228.45 657.739 -96.4179 149.696 -108.709 -1310 ENERGY: 514900 6476.9718 12182.8896 4960.8872 244.3031 -113721.2655 1307.7336 2.2783 0.0000 35054.6963 -53491.5056 307.1274 -88546.2019 -53304.7385 308.1221 -12178.4999 95.8443 452930.8703 28.2827 26.3891 SMD 515000 -7.12156 -13.2856 1.74737 0 0 -527.823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 515000 -11857.8 -305.111 224.501 -305.111 -11431.4 -94.6404 244.117 -116.009 -13770.6 GPRESSURE: 515000 620.54 -269.798 119.926 -253.56 716.401 -46.0942 260.212 -193.807 -1533.13 PRESSAVG: 515000 560.723 -139.611 131.395 -139.611 749.509 -111.532 148.202 -134.076 -1377.8 GPRESSAVG: 515000 574.497 -156.424 124.69 -128.736 741.735 -104.321 158.065 -143.84 -1376.55 TIMING: 515000 CPU: 11747.1, 0.0227453/step Wall: 11747.1, 0.0227453/step, 34.655 hours remaining, 176.097656 MB of memory 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 6391.3666 12199.9844 4977.9822 257.7154 -113391.3100 988.5279 3.3041 0.0000 35105.2945 -53467.1350 307.5708 -88572.4295 -53290.7049 308.0723 -12353.2447 -65.3958 454193.2539 -22.5217 -20.1069 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 -7.16476 -13.3246 1.69391 0 0 -509.598 PRESSURE: 515100 -11579.2 -166.317 207.103 -166.317 -11590.7 18.5529 221.798 0.175559 -13346.8 GPRESSURE: 515100 736.55 -190.446 142.035 -161.676 637.381 59.5251 213.071 -10.0461 -1088.62 PRESSAVG: 515100 576.25 -112.478 111.224 -112.478 706.761 38.2615 126.174 22.5473 -1321.65 GPRESSAVG: 515100 570.419 -102.457 115.457 -128.573 712.091 41.0943 121.243 19.4018 -1323.25 ENERGY: 515100 6316.0484 12299.9369 4945.2109 262.0045 -113628.7842 1269.9969 4.2383 0.0000 35066.4938 -53464.8546 307.2308 -88531.3483 -53277.4089 307.9819 -12172.2376 95.1042 453920.3050 -12.8783 -13.5806 SMD 515200 -7.16674 -13.0816 1.62504 0 0 -486.018 PRESSURE: 515200 -11901.2 38.6876 612.239 38.6876 -11473.2 -170.615 622.222 -189.471 -13607.9 GPRESSURE: 515200 513.256 105.885 382.716 114.39 761.286 -26.3678 361.772 -27.0535 -1482.15 PRESSAVG: 515200 552.539 -37.9291 170.176 -37.9291 667.044 -5.53159 180.736 -23.7933 -1197.54 GPRESSAVG: 515200 549.744 -37.3824 172.62 -35.4545 669.439 -8.56052 175.756 -18.9843 -1205.44 ENERGY: 515200 6302.5147 12173.7305 4917.4013 237.4936 -113462.7166 1069.9194 2.3986 0.0000 35231.9951 -53527.2634 308.6808 -88759.2585 -53346.5376 308.1620 -12327.4662 -69.2021 453977.5373 7.3489 4.5793 SMD 515300 -7.38024 -12.9913 1.42673 0 0 -417.476 PRESSURE: 515300 -12065.2 262.09 80.4986 262.09 -11438.8 273.795 90.8175 250.934 -14405.3 GPRESSURE: 515300 134.229 211.536 -111.83 294.237 243.4 248.113 49.2542 246.291 -2109.06 PRESSAVG: 515300 596.819 -35.1245 132.003 -35.1245 674.297 -28.5164 142.765 -51.3036 -1332.27 GPRESSAVG: 515300 602.457 -30.9076 126.339 -22.5171 673.116 -39.9815 147.676 -38.0595 -1323.84 ENERGY: 515300 6423.2908 12236.6387 4938.8930 241.9022 -112988.1410 689.6662 3.8133 0.0000 34969.7465 -53484.1904 306.3832 -88453.9369 -53300.3621 307.9836 -12636.4431 -577.1429 455452.7574 -20.3853 -16.0907 SMD 515400 -6.95939 -12.9605 1.69346 0 0 -510.483 PRESSURE: 515400 -11687.3 31.0439 -143.621 31.0439 -11526.3 289.547 -133.503 265.347 -13176.6 GPRESSURE: 515400 659.381 -71.2094 -239.23 -60.1057 847.552 278.349 -101.59 106.387 -903.202 PRESSAVG: 515400 447.936 -10.771 -26.0691 -10.771 714.508 7.58328 -13.3255 -16.0173 -1179.59 GPRESSAVG: 515400 440.875 -16.024 -29.7226 -21.4765 707.753 13.2158 -9.11022 -20.3459 -1177.93 ENERGY: 515400 6351.2113 12279.2402 5021.2566 254.7289 -113679.2125 1252.3712 5.0307 0.0000 34992.9824 -53522.3912 306.5867 -88515.3736 -53334.1594 307.3002 -12130.0857 201.2438 454304.2883 -5.7157 -9.7676 SMD 515500 -7.33719 -13.3244 1.56365 0 0 -465.734 PRESSURE: 515500 -12204.9 -213.879 350.597 -213.879 -11616 -100.303 356.501 -121.426 -13713.3 GPRESSURE: 515500 268.295 -312.85 258.486 -24.3434 537.946 78.8158 103.025 114.682 -1369.37 PRESSAVG: 515500 446.658 -33.3826 31.289 -33.3826 682.307 75.5474 39.7419 52.8421 -1239.42 GPRESSAVG: 515500 447.449 -36.8996 41.9126 -30.3252 688.98 82.4478 39.3 47.6567 -1243.13 ENERGY: 515500 6397.6193 12216.1039 4965.6860 268.3337 -113649.7473 1152.1524 3.5180 0.0000 35206.5436 -53439.7904 308.4578 -88646.3341 -53259.6696 308.0368 -12511.4029 -187.7094 454569.6695 -36.8180 -35.5682 SMD 515600 -7.39997 -13.032 1.32749 0 0 -384.042 PRESSURE: 515600 -11837.4 -417.331 628.68 -417.331 -11212 11.7796 636.536 -8.49974 -13382.4 GPRESSURE: 515600 417.329 -328.332 214.57 -310.745 651.081 -52.2096 471.606 27.1264 -1230.9 PRESSAVG: 515600 536.813 -67.6855 143.465 -67.6855 731.138 -7.67991 152.659 -30.0526 -1252.85 GPRESSAVG: 515600 542.11 -56.9827 137.311 -64.198 733.6 -7.46044 151.287 -27.165 -1246.38 ENERGY: 515600 6366.6726 12221.5027 4975.1250 252.9974 -113075.0204 920.5666 2.8775 0.0000 34993.2883 -53341.9903 306.5894 -88335.2786 -53155.6340 308.0597 -12143.9059 -54.1638 456417.1833 5.0338 9.7770 SMD 515700 -7.41951 -13.2276 1.45804 0 0 -429.74 PRESSURE: 515700 -11637.4 -278.602 443.681 -278.602 -10915.5 -340.931 447.585 -354.865 -13592.9 GPRESSURE: 515700 904.412 -276.241 355.423 40.0829 1335.83 -306.228 362.09 -250.246 -1159.76 PRESSAVG: 515700 511.709 -140.849 182.05 -140.849 773.742 -71.8959 187.044 -89.8631 -1251.21 GPRESSAVG: 515700 513.184 -142.797 185.995 -153.669 771.546 -78.2679 176.741 -88.022 -1255.67 ENERGY: 515700 6450.4028 12260.3397 4963.4502 251.1027 -113545.8153 1342.5351 3.3390 0.0000 34906.0752 -53368.5705 305.8253 -88274.6457 -53186.1141 307.4900 -12048.6153 360.1638 455497.1652 11.4143 9.6852 SMD 515800 -7.1595 -13.1861 1.81683 0 0 -554.732 PRESSURE: 515800 -11943.1 -500.448 408.006 -500.448 -11848.3 -118.329 414.9 -121.438 -13565.3 GPRESSURE: 515800 604.386 -360.012 356.171 -327.708 711.381 -224.712 274.485 -114.36 -1141.89 PRESSAVG: 515800 650.379 -159.482 164.962 -159.482 817.362 -30.9115 169.833 -37.9251 -1447.71 GPRESSAVG: 515800 648.219 -162.233 167.942 -143.851 814.335 -36.3367 174.608 -35.6008 -1445.56 ENERGY: 515800 6338.8215 12147.0461 4986.5615 262.0692 -113722.2607 1324.0067 3.7151 0.0000 35382.3450 -53277.6957 309.9981 -88660.0406 -53086.5524 307.8704 -12452.2359 57.9581 454753.8944 6.6761 5.6639 SMD 515900 -7.04975 -12.9694 1.7647 0 0 -536.969 PRESSURE: 515900 -11431.2 -75.78 298.427 -75.78 -11094 -106.805 304.879 -126.326 -13795.9 GPRESSURE: 515900 856.722 -80.23 214.406 -109.878 1036.24 -45.8809 55.5314 -60.3071 -1040.08 PRESSAVG: 515900 504.789 -178.804 61.3233 -178.804 779.312 -99.4128 72.4606 -114.102 -1269.91 GPRESSAVG: 515900 501.949 -179.063 64.1172 -179.895 775.991 -89.9004 71.4955 -116.289 -1271.96 ENERGY: 515900 6355.3269 12181.0372 5015.0266 248.0673 -113563.0724 1221.2602 2.4595 0.0000 35216.9513 -53322.9434 308.5490 -88539.8947 -53131.4198 308.9242 -12107.0172 284.2948 454667.0031 4.7314 1.9930 SMD 516000 -7.32781 -12.5758 1.23455 0 0 -353.144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 516000 -11635.1 -517.866 344.455 -517.866 -11394.7 118.193 355.041 79.3117 -13682.7 GPRESSURE: 516000 854.084 -292.409 156.408 -236.805 736.908 151.95 295.89 160.137 -1153.2 PRESSAVG: 516000 506.457 -97.6309 95.4969 -97.6309 790.402 -50.3677 104.459 -79.5058 -1316.3 GPRESSAVG: 516000 507.27 -95.8569 81.8638 -110.676 782.036 -49.28 117.116 -86.4562 -1316.48 TIMING: 516000 CPU: 11769.8, 0.0227122/step Wall: 11769.8, 0.0227122/step, 34.5982 hours remaining, 176.097656 MB of memory 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 6486.8001 12159.7474 4940.8417 256.4747 -113821.9930 1457.4388 5.2638 0.0000 35271.4539 -53243.9726 309.0265 -88515.4265 -53059.2338 309.2758 -12237.5093 145.9293 454723.9866 -6.4788 -9.0586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 516000 SMD 516100 -7.14502 -12.8315 1.29501 0 0 -374.495 PRESSURE: 516100 -12036.7 -402.765 553.099 -402.765 -11785.8 -283.078 554.051 -305.371 -14491.6 GPRESSURE: 516100 84.3525 -237.572 203.594 -286.736 183.83 -135.353 238.939 -6.25034 -2314.23 PRESSAVG: 516100 533.954 -195.165 49.7564 -195.165 819.155 -160.147 57.0432 -189.037 -1307.31 GPRESSAVG: 516100 526.501 -187.59 58.8067 -194.149 826.961 -166.018 43.2809 -185.026 -1313.53 ENERGY: 516100 6425.1138 12193.2776 5027.3689 255.3639 -113164.6357 887.0266 3.1137 0.0000 35126.1887 -53247.1826 307.7538 -88373.3714 -53058.3886 308.7382 -12771.3428 -682.0166 456754.6427 15.2668 13.3097 SMD 516200 -6.85708 -13.2167 1.26593 0 0 -364.742 PRESSURE: 516200 -11492.3 -444.989 143.571 -444.989 -10804.3 -333.843 156.376 -360.64 -13270.3 GPRESSURE: 516200 689.118 -92.9568 35.0997 -321.523 982.649 -297.67 -43.5087 -274.24 -1078.14 PRESSAVG: 516200 549.341 -180.854 62.9702 -180.854 708.331 -156.795 70.2109 -177.455 -1241.75 GPRESSAVG: 516200 549.265 -180.944 62.8677 -182.272 714.159 -163.146 77.7019 -167.137 -1234.89 ENERGY: 516200 6423.0193 12129.9633 4978.8410 250.3265 -113388.3291 1318.9006 3.3537 0.0000 35103.3570 -53180.5676 307.5538 -88283.9246 -52998.0263 307.9051 -11855.6526 197.8756 455009.9494 5.3063 9.5108 LDB: ============= START OF LOAD BALANCING ============== 11783 LDB: ============== END OF LOAD BALANCING =============== 11783 SMD 516300 -7.50158 -12.8241 1.7382 0 0 -529.152 PRESSURE: 516300 -11213.7 -459.748 -128.129 -459.748 -10731.3 -32.4417 -111.255 -52.105 -13940 GPRESSURE: 516300 737.311 -190.318 -257.829 -191.915 1149.43 -51.9152 -66.9016 -118.371 -1512.04 PRESSAVG: 516300 660.257 -237.12 108.735 -237.12 822.155 -114.37 122.997 -132.753 -1567.83 GPRESSAVG: 516300 665.729 -243.837 114.622 -231.892 820.833 -113.41 128.872 -141.073 -1560.21 ENERGY: 516300 6380.4739 12244.4861 4994.7974 253.3468 -113513.6916 1202.8166 3.9882 0.0000 35150.9436 -53282.8390 307.9707 -88433.7825 -53098.0652 308.7917 -11961.6750 124.9001 456061.2948 -28.4743 -24.5506 LDB: ============= START OF LOAD BALANCING ============== 11785.3 LDB: TIME 11785.3 LOAD: AVG 1.56375 MAX 1.61257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28373 LDB: TIME 11785.3 LOAD: AVG 1.56375 MAX 1.61257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28373 LDB: ============== END OF LOAD BALANCING =============== 11785.3 SMD 516400 -7.46144 -12.5223 1.62183 0 0 -489.072 PRESSURE: 516400 -11343.7 -482.367 38.2278 -482.367 -11395.6 -216.339 37.8161 -224.548 -13757.9 GPRESSURE: 516400 723.764 -324.716 63.2856 -154.34 572.88 18.5507 49.3608 -4.81987 -1511.54 PRESSAVG: 516400 588.861 -80.4332 139.242 -80.4332 750.656 -160.159 146.606 -173.413 -1339.79 GPRESSAVG: 516400 588.353 -74.0238 134.841 -72.4242 755.784 -149.771 145.53 -171.342 -1346.49 ENERGY: 516400 6325.8347 12308.7734 4995.7833 251.6569 -113411.3726 1225.0753 2.0545 0.0000 34990.5578 -53311.6367 306.5655 -88302.1944 -53125.7215 308.2486 -12165.7509 -71.6311 456324.0600 -0.0907 -0.7855 SMD 516500 -7.85985 -12.8917 1.56913 0 0 -471.112 PRESSURE: 516500 -11189.7 -249.711 -143.647 -249.711 -11409.1 -181.712 -132.503 -188.354 -14084.3 GPRESSURE: 516500 921.714 -67.3931 5.37172 -30.2951 798.433 30.3793 -33.826 -149.178 -1560.33 PRESSAVG: 516500 580.291 -202.512 72.5874 -202.512 784.711 -155.645 80.5593 -163.121 -1205.65 GPRESSAVG: 516500 584.572 -213.659 80.269 -201.466 772.52 -164.273 70.9399 -159.359 -1203.58 ENERGY: 516500 6341.1586 12139.3226 4991.4768 268.9550 -113169.1956 996.3016 2.5577 0.0000 35103.7823 -53325.6409 307.5575 -88429.4232 -53133.8395 307.5869 -12227.7129 53.2717 456919.9396 53.1180 51.1712 SMD 516600 -7.03796 -13.1445 1.65712 0 0 -502.026 PRESSURE: 516600 -11681.4 -379.081 -168.205 -379.081 -11251.9 -171.414 -158.049 -175.181 -13568.3 GPRESSURE: 516600 499.059 -54.8681 -98.6899 -342.462 868.134 39.4151 -207.033 -180.404 -1200.04 PRESSAVG: 516600 618.457 -114.243 -22.7386 -114.243 714.912 -43.3854 -8.74482 -50.0242 -1413.99 GPRESSAVG: 516600 617.167 -117.105 -31.9302 -118.331 718.901 -40.1736 -6.21136 -62.8475 -1416.59 ENERGY: 516600 6496.0250 12209.7588 4999.1739 237.4398 -113437.2839 1179.8886 1.9409 0.0000 34995.7906 -53317.2663 306.6114 -88313.0569 -53136.9732 307.7478 -12167.1794 55.7168 456018.3700 -26.8731 -26.8422 SMD 516700 -7.32499 -13.2426 1.5378 0 0 -460.923 PRESSURE: 516700 -11254.5 -421.447 -125.392 -421.447 -10789.1 -459.757 -118.722 -461.313 -13383.9 GPRESSURE: 516700 696.528 -232.445 -179.66 -470.104 1277.61 -219.043 -143.115 -390.086 -887.839 PRESSAVG: 516700 561.808 -190.109 -21.5557 -190.109 643.063 -58.893 -7.20585 -67.8343 -1283.65 GPRESSAVG: 516700 557.934 -184.034 -17.7316 -204.899 642.73 -57.295 -4.15085 -64.3585 -1275.96 ENERGY: 516700 6372.6455 12212.2265 5048.0601 254.0766 -113675.6459 1417.1820 1.0121 0.0000 35239.8340 -53130.6091 308.7495 -88370.4431 -52946.0333 308.9754 -11809.1658 362.0990 455638.5247 -26.2599 -25.0970 SMD 516800 -7.17433 -12.7902 1.25068 0 0 -361.528 PRESSURE: 516800 -12015.1 -78.6479 429.126 -78.6479 -12093.6 -97.942 440.821 -104.552 -13440.7 GPRESSURE: 516800 84.4076 -90.8914 351.929 -73.3889 130.756 -58.3522 187.999 -26.3727 -1292.64 PRESSAVG: 516800 555.628 -223.811 105.375 -223.811 730.685 -79.3893 114.492 -81.6884 -1236.07 GPRESSAVG: 516800 563.798 -209.342 110.508 -209.674 728.145 -71.3158 113.592 -90.9095 -1244.45 ENERGY: 516800 6471.2940 12200.3099 4970.0420 236.8810 -113502.5815 1154.0032 1.1457 0.0000 35382.0936 -53086.8122 309.9959 -88468.9057 -52902.3816 308.9103 -12516.4484 -359.1592 456253.5040 16.7480 15.8302 SMD 516900 -6.95631 -13.0268 1.23181 0 0 -355.318 PRESSURE: 516900 -11622.8 -195.485 -100.825 -195.485 -11121.8 -365.159 -90.7201 -365.356 -12654.1 GPRESSURE: 516900 651.041 -222.641 -47.2571 -325.121 1075.62 -203.825 -30.3867 -103.563 -592.276 PRESSAVG: 516900 569.021 -160.302 75.8392 -160.302 593.504 -104.091 88.0243 -107.743 -1204.34 GPRESSAVG: 516900 564.623 -173.822 67.606 -157.159 595.903 -110.696 92.8931 -97.6717 -1200.73 ENERGY: 516900 6373.3256 12192.0919 4964.8809 252.9478 -113291.1718 1298.4295 1.9242 0.0000 35110.7379 -53096.8340 307.6184 -88207.5719 -52920.5570 309.4157 -11799.5866 378.1297 455002.6486 -13.9396 -13.4007 SMD 517000 -7.09733 -13.0093 1.46575 0 0 -436.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 517000 -11730.3 -226.211 19.0406 -226.211 -11331.9 -486.573 14.0146 -485.358 -13529.1 GPRESSURE: 517000 389.54 -177.81 81.3736 -199.622 558.61 21.3505 -20.485 -118.088 -1451.63 PRESSAVG: 517000 543.851 -251.663 -54.8378 -251.663 726.558 -130.212 -51.7926 -130.83 -1258.1 GPRESSAVG: 517000 542.803 -239.439 -53.188 -253.538 724.378 -137.444 -46.0967 -119.416 -1261.16 TIMING: 517000 CPU: 11792.5, 0.0227716/step Wall: 11792.5, 0.0227716/step, 34.6825 hours remaining, 176.097656 MB of memory 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 6381.9788 12275.8933 4956.0628 253.5374 -113311.0317 1138.7411 1.4457 0.0000 35245.4243 -53057.9482 308.7985 -88303.3725 -52870.3372 308.9890 -12197.0941 -167.8269 454626.7243 4.1045 2.0067 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 -6.72673 -13.1094 1.53492 0 0 -461.312 PRESSURE: 517100 -12185.8 -589.047 -30.2184 -589.047 -11479.1 -407.877 -22.0351 -418.1 -13426.5 GPRESSURE: 517100 176.768 -476.306 -66.4716 -347.042 436.821 -237.607 30.9726 -156.923 -1063.26 PRESSAVG: 517100 540.782 -240.889 99.6305 -240.889 794.592 -84.8976 95.4156 -84.6825 -1266.66 GPRESSAVG: 517100 540.575 -239.164 93.6155 -240.05 800.548 -89.6056 95.7352 -94.1936 -1261.23 ENERGY: 517100 6289.9256 12115.7282 5014.5276 265.7032 -113298.8482 1112.3851 0.9144 0.0000 35336.2559 -53163.4082 309.5943 -88499.6642 -52975.2101 309.2160 -12363.8318 -149.8905 455124.9463 22.9033 26.6301 SMD 517200 -7.05934 -12.8312 1.87059 0 0 -578.269 PRESSURE: 517200 -11859.3 -409.244 32.0393 -409.244 -12052.3 -316.602 31.039 -325.148 -13548.6 GPRESSURE: 517200 477.424 -278.693 85.2591 -239.081 316.172 -208.265 -167.072 -159.603 -1201.98 PRESSAVG: 517200 550.77 -151.72 17.2377 -151.72 587.149 -101.071 17.9481 -108.342 -1141.25 GPRESSAVG: 517200 547.529 -161.721 28.1798 -146.147 587.07 -91.0122 4.69017 -110.36 -1140.42 ENERGY: 517200 6443.6014 12189.0126 5033.9805 240.8368 -113740.8995 1320.3444 1.4695 0.0000 35291.7983 -53219.8559 309.2048 -88511.6542 -53030.8600 309.3083 -12486.7376 -136.1295 455807.9974 -1.1104 -1.9388 SMD 517300 -6.77263 -12.9286 1.48423 0 0 -444.397 PRESSURE: 517300 -11733.6 307.292 306.879 307.292 -11368.1 -43.9859 315.894 -56.7509 -13005.8 GPRESSURE: 517300 668.536 46.039 176.057 191.558 916.947 -41.2262 167.732 -17.8059 -633.764 PRESSAVG: 517300 525.518 -140.046 55.0437 -140.046 713.625 -140.096 57.0815 -149.028 -1320.62 GPRESSAVG: 517300 524.352 -148.945 40.8162 -145.362 712.42 -142.968 61.8782 -146.421 -1322.81 ENERGY: 517300 6320.9195 12236.8527 5007.1203 232.1963 -113305.6838 1195.2603 2.2421 0.0000 35141.5795 -53169.5131 307.8887 -88311.0926 -52979.3015 309.1273 -12035.8597 317.2393 457229.9002 -27.1594 -28.6780 SMD 517400 -6.89624 -13.0838 1.53379 0 0 -461.964 PRESSURE: 517400 -11888 -194.824 187.789 -194.824 -11732.4 -246.075 198.043 -259.595 -13272.8 GPRESSURE: 517400 518.385 -239.133 115.068 -212.039 545.992 -226.176 48.1809 -152.339 -853.898 PRESSAVG: 517400 492.029 -92.0959 45.8443 -92.0959 646.828 -23.294 56.2121 -33.5971 -1183.44 GPRESSAVG: 517400 494.41 -86.2648 55.8119 -96.6156 646.924 -30.6728 44.0522 -29.7688 -1180.71 ENERGY: 517400 6518.6285 12220.8620 4953.3020 259.1812 -113677.0126 1386.0412 2.3799 0.0000 35123.9130 -53212.7049 307.7339 -88336.6178 -53026.3076 308.3751 -12297.7141 70.1598 457021.1369 -14.8604 -13.1255 SMD 517500 -6.84581 -12.7034 1.58979 0 0 -481.765 PRESSURE: 517500 -11885.5 125.461 240.796 125.461 -11234.4 165.047 251.242 149.059 -13300.7 GPRESSURE: 517500 354.349 96.5066 163.631 97.9575 746.411 97.1702 149.22 73.6448 -1185.79 PRESSAVG: 517500 494.598 -86.9261 87.0366 -86.9261 714.233 -7.73787 101.363 -27.6626 -1234.88 GPRESSAVG: 517500 488.797 -85.1469 83.8843 -90.17 708.563 -2.92559 111.778 -32.7972 -1235.05 ENERGY: 517500 6325.8399 12321.9133 5056.3172 227.9145 -113695.0847 1470.4297 2.5541 0.0000 35012.7936 -53277.3223 306.7603 -88290.1159 -53086.7752 308.5692 -12140.2197 -28.3446 457255.3047 -8.6829 -12.5649 SMD 517600 -6.85771 -12.814 1.3421 0 0 -396.065 PRESSURE: 517600 -11332.8 -250.412 116.048 -250.412 -11793.3 -325.097 123.269 -341.3 -13459.5 GPRESSURE: 517600 908.575 -169.361 272.974 -127.613 409.878 -157.728 72.0577 -311.11 -1378.02 PRESSAVG: 517600 609.334 -107.363 104.915 -107.363 788.965 -96.6102 115.039 -115.168 -1338.8 GPRESSAVG: 517600 608.909 -94.971 106.215 -108.015 786.89 -94.8398 103.963 -120.889 -1340.58 ENERGY: 517600 6351.9677 12225.1550 5004.7703 244.5721 -113768.6277 1216.6154 2.3893 0.0000 35382.8551 -53340.3028 310.0026 -88723.1579 -53153.7385 308.9163 -12195.1874 -19.8550 456584.8488 19.8325 18.4074 SMD 517700 -6.84839 -13.0426 1.39493 0 0 -414.765 PRESSURE: 517700 -12104.5 -190.595 56.3109 -190.595 -11724 -391.937 66.7168 -404.516 -14367.8 GPRESSURE: 517700 -56.166 -124.157 55.2682 6.24106 262.612 -220.525 277.21 -372.936 -2162.02 PRESSAVG: 517700 599.833 -43.1616 107.002 -43.1616 845.283 -157.326 114.847 -175.698 -1414.9 GPRESSAVG: 517700 597.717 -57.2246 103.005 -29.7749 859.143 -149.634 121.859 -177.814 -1416.97 ENERGY: 517700 6421.0337 12299.7762 5029.6472 262.5001 -113510.3175 980.5527 3.9838 0.0000 35205.0458 -53307.7781 308.4447 -88512.8238 -53124.9103 309.3724 -12732.1190 -651.8591 457369.0655 10.0712 13.2976 SMD 517800 -6.66033 -13.0081 1.77246 0 0 -546.263 PRESSURE: 517800 -11544.6 -70.8912 -28.3793 -70.8912 -11287.5 -59.006 -18.8038 -67.0393 -13428.6 GPRESSURE: 517800 438.443 72.0307 60.5295 60.7572 673.018 260.501 235.918 -191.018 -943.04 PRESSAVG: 517800 549.195 -78.3143 143.239 -78.3143 768.543 -23.9628 150.282 -31.8312 -1424.28 GPRESSAVG: 517800 559.069 -80.7399 153.907 -77.0582 763.347 -22.857 143.907 -29.7793 -1417.24 ENERGY: 517800 6393.7026 12218.9392 5000.0181 242.4719 -113614.1821 1159.8825 2.2845 0.0000 35230.2453 -53366.6380 308.6655 -88596.8833 -53180.2662 308.7681 -12086.8958 56.1406 456229.4367 -35.5133 -31.6072 SMD 517900 -6.68833 -13.0052 1.73135 0 0 -532.332 PRESSURE: 517900 -11511.8 -222.445 -87.6881 -222.445 -11481.4 -41.5719 -76.7492 -47.4226 -13802.9 GPRESSURE: 517900 774.377 -66.3458 73.7006 -154.837 814.401 -46.0393 25.8212 -116.474 -1216.26 PRESSAVG: 517900 490.546 -40.4514 78.4899 -40.4514 782.619 20.1862 93.087 11.0168 -1260.72 GPRESSAVG: 517900 494.5 -28.6172 72.4376 -47.7595 777.036 7.43501 113.043 13.8902 -1266.73 ENERGY: 517900 6413.9182 12269.2809 5020.3998 253.7039 -113511.1049 1160.3775 3.9086 0.0000 35000.9447 -53388.5712 306.6565 -88389.5159 -53204.0222 307.9146 -12265.3744 124.1743 455896.4204 4.1481 1.6008 SMD 518000 -6.91649 -12.7816 1.48334 0 0 -446.521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 518000 -12176.2 259.035 107.055 259.035 -11536.7 -33.8476 111.788 -33.0736 -13687.8 GPRESSURE: 518000 508.427 93.2108 115.359 18.6748 614.854 -143.42 185.203 -196.447 -1237.25 PRESSAVG: 518000 457.004 -47.3062 185.234 -47.3062 771.268 -14.7908 190.8 -17.9844 -1268.98 GPRESSAVG: 518000 448.23 -56.5126 184.61 -46.3184 774.893 -16.7293 182.632 -13.6211 -1276.59 TIMING: 518000 CPU: 11815.3, 0.0227046/step Wall: 11815.3, 0.0227046/step, 34.574 hours remaining, 176.097656 MB of memory 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 6373.4405 12157.6354 5033.6103 238.2310 -113467.0030 1254.9847 2.7695 0.0000 35036.8416 -53369.4899 306.9710 -88406.3315 -53186.5673 307.8186 -12466.9169 -37.9884 456175.6742 -13.5691 -17.8241 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 -7.35569 -12.7837 0.982221 0 0 -272.782 PRESSURE: 518100 -12325.2 -157.693 -76.7623 -157.693 -11357.4 99.6832 -66.8099 88.48 -13141.8 GPRESSURE: 518100 231.241 -214.973 -92.8536 -61.7169 641.892 -179.146 -223.064 143.236 -1077.49 PRESSAVG: 518100 439.306 -80.2254 -93.574 -80.2254 855.905 -70.1583 -83.331 -75.1375 -1292.88 GPRESSAVG: 518100 444.715 -82.62 -87.1917 -78.9335 850.636 -66.9187 -84.327 -87.4259 -1288.59 ENERGY: 518100 6348.0993 12220.4564 5006.8258 235.3789 -113590.1033 1331.1464 3.7706 0.0000 35071.7177 -53372.7081 307.2766 -88444.4258 -53187.4936 307.7241 -12274.7994 -68.1182 455070.7029 0.7768 2.2549 SMD 518200 -7.34436 -12.7675 1.3465 0 0 -399.677 PRESSURE: 518200 -11390.4 135.229 269.918 135.229 -11062.2 134.899 274.227 122.832 -12839.8 GPRESSURE: 518200 1026.27 84.3487 164.059 82.1207 1106.48 -61.3828 207.731 -19.4395 -932.827 PRESSAVG: 518200 456.866 -55.5271 -60.7173 -55.5271 795.077 -140.245 -54.826 -154.132 -1309.72 GPRESSAVG: 518200 456.381 -44.632 -73.1893 -66.2712 797.123 -139.488 -54.2629 -140.795 -1317.23 ENERGY: 518200 6249.3320 12268.4274 4959.7800 250.5609 -113611.8993 1222.1177 2.9715 0.0000 35337.6247 -53321.0851 309.6063 -88658.7099 -53134.3077 308.1798 -11764.1502 399.9751 454851.1835 -19.2594 -21.2429 SMD 518300 -7.11143 -13.0446 1.13514 0 0 -326.599 PRESSURE: 518300 -11163.5 -28.1288 542.061 -28.1288 -10741 -92.7922 545.301 -99.0595 -13418.8 GPRESSURE: 518300 864.645 -87.7581 351.506 -45.2245 1038.62 -81.683 225.149 -214.117 -1450.07 PRESSAVG: 518300 598.879 -128.305 103.09 -128.305 827.088 -144.26 105.498 -154.587 -1402.81 GPRESSAVG: 518300 595.376 -135.744 106.075 -126.105 825.043 -139.489 106.39 -159.519 -1400.38 ENERGY: 518300 6327.6090 12067.1432 5004.1135 232.3812 -113356.4297 1264.9916 2.0304 0.0000 35120.9030 -53337.2578 307.7075 -88458.1608 -53147.8387 308.3102 -11774.4155 151.0667 455694.3744 7.7196 6.6797 SMD 518400 -6.76682 -13.0918 1.23226 0 0 -360.688 PRESSURE: 518400 -11280.9 -427.378 197.547 -427.378 -11436.3 -105.421 200.316 -121.346 -13221.6 GPRESSURE: 518400 482.022 -311.001 124.775 -277.231 632.425 -88.1776 192.958 -148.262 -1016.96 PRESSAVG: 518400 608.097 -85.1968 79.2387 -85.1968 719.738 -129.575 81.6492 -140.379 -1285.67 GPRESSAVG: 518400 603.867 -85.9377 86.194 -78.0645 730.657 -123.507 78.9745 -136.77 -1277.95 ENERGY: 518400 6288.7111 12193.2246 5074.9175 257.7278 -113502.6270 1186.8250 1.4768 0.0000 35164.7227 -53335.0216 308.0914 -88499.7443 -53148.0217 308.0216 -11979.5958 32.4964 455669.9232 14.0541 18.8567 SMD 518500 -6.98139 -13.4206 1.36583 0 0 -407.435 PRESSURE: 518500 -11874 -13.9804 126.522 -13.9804 -11372.7 -412.935 135.374 -430.668 -14146.8 GPRESSURE: 518500 398.882 -100.056 251.974 -49.5037 789.587 -204.169 275.72 -152.067 -1494.15 PRESSAVG: 518500 539.104 -105.948 202.411 -105.948 748.887 -76.4231 204.6 -90.7394 -1288 GPRESSAVG: 518500 541.751 -103.529 196.943 -110.279 757.85 -78.2742 205.578 -92.9338 -1286.05 ENERGY: 518500 6391.0709 12395.6648 4996.4234 242.1258 -113687.8659 1179.4628 1.5792 0.0000 35128.8272 -53352.7118 307.7769 -88481.5390 -53174.0276 307.9511 -12464.4809 -101.8951 455973.8270 -0.0014 4.5160 SMD 518600 -6.81261 -13.0083 1.54534 0 0 -470.143 PRESSURE: 518600 -12076.7 -243.069 -44.4835 -243.069 -11730.2 -145.48 -44.06 -158.908 -14317.6 GPRESSURE: 518600 354.408 -262.378 68.8338 -291.513 542.127 -225.222 59.8228 -236.474 -1733.07 PRESSAVG: 518600 530.911 -127.148 29.2524 -127.148 885.108 -104.742 32.4926 -119.672 -1384.12 GPRESSAVG: 518600 532.773 -125.901 34.694 -117.169 876.57 -114.721 27.363 -111.049 -1387.94 ENERGY: 518600 6433.6113 12237.1428 4973.9930 240.8974 -113827.5125 1409.1400 2.1900 0.0000 35174.0666 -53356.4714 308.1733 -88530.5380 -53173.1959 309.3079 -12708.1870 -278.8452 455046.9241 10.6325 7.1340 SMD 518700 -7.0225 -13.236 1.52952 0 0 -464.994 PRESSURE: 518700 -11419.4 35.7463 280.503 35.7463 -10910.8 364.608 281.152 361.706 -13388.5 GPRESSURE: 518700 871.81 -30.1006 70.0466 -96.9549 1583.61 395.482 85.4754 148.833 -787.638 PRESSAVG: 518700 519.084 -147.074 135.108 -147.074 756.749 -10.8001 134.961 -16.6109 -1323.61 GPRESSAVG: 518700 518.245 -148.017 133.309 -151.001 745.046 -13.0365 140.02 -24.9724 -1318.56 ENERGY: 518700 6278.6461 12262.9856 5006.2575 250.0199 -114042.8735 1614.3976 3.2169 0.0000 35236.8946 -53390.4553 308.7238 -88627.3499 -53205.0611 309.0859 -11906.2501 555.9260 454551.0261 -15.9245 -18.4220 SMD 518800 -7.06444 -13.1945 1.578 0 0 -482.184 PRESSURE: 518800 -11557 350.728 88.5421 350.728 -11955.6 -325.394 91.1491 -318.372 -13764.1 GPRESSURE: 518800 586.861 367.972 -56.2977 76.2001 534.247 -17.4156 -110.396 -84.2722 -1242.82 PRESSAVG: 518800 507.828 -55.6443 18.1481 -55.6443 699.516 -9.09917 18.6402 -5.80185 -1224.78 GPRESSAVG: 518800 508.402 -53.8411 11.1205 -55.9026 706.553 -2.32122 20.9001 -4.27631 -1230.97 ENERGY: 518800 6330.4332 12134.4866 5045.8387 235.4669 -113547.4797 1196.5291 3.1126 0.0000 35303.7919 -53297.8209 309.3099 -88601.6127 -53117.4232 308.9687 -12425.5466 -40.5718 454522.7874 -5.8114 -5.3368 SMD 518900 -6.94045 -13.3613 1.93255 0 0 -605.701 PRESSURE: 518900 -11219.6 196.35 -45.8616 196.35 -11396.8 21.7602 -32.8282 18.0378 -13602.3 GPRESSURE: 518900 821.621 -42.1062 3.39929 52.7543 683.718 -25.5592 -55.1846 19.0735 -1513.65 PRESSAVG: 518900 551.661 -76.3373 74.4049 -76.3373 697.591 -52.0019 84.2047 -47.5201 -1318.08 GPRESSAVG: 518900 550.532 -77.3707 79.4224 -76.2417 697.364 -52.7825 82.074 -54.969 -1313.17 ENERGY: 518900 6379.0800 12215.7563 5041.1609 279.1444 -113528.2252 1285.1085 3.8486 0.0000 35024.2861 -53299.8405 306.8610 -88324.1266 -53111.3748 308.6449 -12072.8730 -2.7714 454420.4064 -22.9418 -21.7570 SMD 519000 -7.21008 -13.3969 1.78992 0 0 -556.499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 519000 -11281.9 -229.332 174.403 -229.332 -11057.1 -190.001 176.522 -182.854 -13334.1 GPRESSURE: 519000 777.738 -120.862 -71.5223 -89.5215 831.219 97.1816 -81.9935 22.4485 -1351.37 PRESSAVG: 519000 597.339 -106.193 53.2483 -106.193 798.687 -64.7804 62.7589 -62.2736 -1276.5 GPRESSAVG: 519000 595.453 -111.016 48.1997 -116.17 795.163 -71.472 57.9602 -47.882 -1278.31 TIMING: 519000 CPU: 11838, 0.0227962/step Wall: 11838, 0.0227962/step, 34.7072 hours remaining, 176.097656 MB of memory 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 6424.2312 12316.3417 4938.4725 237.4641 -113516.8536 1251.8538 3.1550 0.0000 35092.1939 -53253.1414 307.4560 -88345.3353 -53077.0565 308.7990 -11891.0247 85.8628 454410.8325 39.8428 37.4361 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 -7.02649 -13.3452 1.71064 0 0 -529.306 PRESSURE: 519100 -11673.6 -255.548 80.4542 -255.548 -11159.2 -255.424 80.4595 -244.878 -13864.7 GPRESSURE: 519100 683.981 166.325 203.266 -149.899 746.674 38.6103 176.974 -61.4283 -1351.43 PRESSAVG: 519100 581.668 -64.7963 68.6789 -64.7963 721.425 54.8794 76.2103 55.0378 -1376.9 GPRESSAVG: 519100 598.338 -62.9432 83.7272 -44.4334 726.632 63.7196 77.854 55.6013 -1380.64 ENERGY: 519100 6403.3622 12398.2515 4972.3368 227.1424 -113473.9141 1021.3267 1.1299 0.0000 35230.2362 -53220.1284 308.6654 -88450.3646 -53032.5435 308.7206 -12232.4853 26.4083 454476.4616 -24.6016 -18.5562 SMD 519200 -6.87515 -13.3814 1.45346 0 0 -440.309 PRESSURE: 519200 -12312.4 -180.514 229.506 -180.514 -11806.4 48.3227 243.47 43.8675 -13944.7 GPRESSURE: 519200 365.847 -202.751 -40.9948 -139.099 611.505 80.0947 9.26235 -96.8314 -1414.84 PRESSAVG: 519200 511.053 24.3001 25.096 24.3001 723.076 105.606 31.23 108.671 -1268.95 GPRESSAVG: 519200 497.056 32.3892 17.1096 7.75597 720.957 115.922 26.9331 98.1353 -1260 ENERGY: 519200 6505.9710 12377.8090 4988.4168 252.8649 -113775.0716 1255.7325 0.4302 0.0000 35099.1667 -53294.6806 307.5171 -88393.8473 -53113.4657 309.5907 -12687.8689 -145.8280 454059.2423 -11.6060 -13.9970 SMD 519300 -6.93286 -13.3428 1.56141 0 0 -478.157 PRESSURE: 519300 -11890.4 -177.504 -77.0432 -177.504 -11615.4 -11.2408 -62.3157 -16.3114 -13715.6 GPRESSURE: 519300 763.048 -48.6684 15.0636 -111.077 1032.23 -18.4218 -86.886 -24.9904 -1269.08 PRESSAVG: 519300 586.587 -72.1193 55.9626 -72.1193 790.682 133.686 66.9906 128.462 -1409.58 GPRESSAVG: 519300 592.198 -76.4761 59.7063 -65.4963 787.509 124.835 62.8935 127.115 -1411.67 ENERGY: 519300 6363.2647 12184.2997 4967.8458 254.6174 -113275.0749 1005.7773 1.0256 0.0000 35176.9987 -53321.2457 308.1990 -88498.2444 -53133.6192 308.5611 -12407.1519 175.4010 454262.8631 -10.7717 -10.6544 SMD 519400 -6.98464 -13.2263 1.28032 0 0 -380.854 PRESSURE: 519400 -12376.1 44.4433 398.061 44.4433 -12148.2 -154.733 406.359 -159.694 -14269.6 GPRESSURE: 519400 154.717 162.665 280.458 40.4629 590.593 -219.328 386.155 -235.52 -1746.92 PRESSAVG: 519400 594.109 -21.1683 101.865 -21.1683 782.051 -108.989 111.456 -111.479 -1349.79 GPRESSAVG: 519400 589.964 -17.0297 103.305 -23.173 778.838 -118.344 118.17 -113.829 -1345.94 ENERGY: 519400 6460.4601 12182.5148 4917.1765 242.8245 -113404.7650 1063.9758 1.0236 0.0000 35163.5362 -53373.2535 308.0810 -88536.7897 -53194.3415 308.8529 -12931.3179 -333.8698 453698.0865 8.7908 7.6203 SMD 519500 -7.07733 -13.2643 1.56611 0 0 -480.484 PRESSURE: 519500 -11145.9 -172.734 -12.2963 -172.734 -11587 -253.94 1.39483 -260.369 -13601.1 GPRESSURE: 519500 921.825 -45.5709 68.8661 -266.89 651.006 -247.299 7.57076 -265.649 -1269.82 PRESSAVG: 519500 598.196 -15.1232 17.2833 -15.1232 787.652 -47.1558 33.8332 -57.5949 -1329.26 GPRESSAVG: 519500 586.534 -19.0716 12.8895 -22.4286 792.653 -50.6895 33.5177 -47.422 -1337.27 ENERGY: 519500 6391.5377 12232.7398 4958.2575 234.2452 -113601.7430 1159.3984 1.8011 0.0000 35221.7963 -53401.9668 308.5915 -88623.7631 -53216.2702 308.3912 -12111.3491 101.0022 453620.6823 18.8631 13.9717 SMD 519600 -7.05259 -13.2303 1.68207 0 0 -521.118 PRESSURE: 519600 -11115.7 -236.599 40.0304 -236.599 -10434.6 -65.7593 56.4498 -65.1306 -12978.5 GPRESSURE: 519600 788.618 83.0245 29.138 -78.2705 1245.23 -103.192 73.857 -152.057 -1016.4 PRESSAVG: 519600 717.14 -80.4514 -23.2737 -80.4514 542.967 7.86135 -6.144 2.17717 -1260.26 GPRESSAVG: 519600 728.46 -80.4436 -18.531 -75.4841 536.52 16.7847 -8.57119 -1.65286 -1261.63 ENERGY: 519600 6401.7828 12214.9785 5047.0144 226.0388 -113362.5604 1230.4542 2.1457 0.0000 34914.2026 -53325.9436 305.8965 -88240.1461 -53146.6668 308.8292 -11509.5996 339.1477 454156.8389 -0.0505 1.1183 SMD 519700 -6.8368 -13.2768 1.77543 0 0 -553.897 PRESSURE: 519700 -11993.2 -426.006 -94.8345 -426.006 -11039.4 56.2427 -80.1759 46.9611 -13861.9 GPRESSURE: 519700 230.312 -300.706 -134.441 -226.574 779.597 -120.93 -94.4322 -133.983 -1621.98 PRESSAVG: 519700 643.052 -37.3684 134.778 -37.3684 737.655 -92.5141 149.437 -93.7752 -1395.1 GPRESSAVG: 519700 646.59 -44.4674 132.514 -29.4665 733.664 -90.0491 143.502 -90.2211 -1389.44 ENERGY: 519700 6494.1234 12129.3380 4942.5050 249.8641 -113580.0667 1194.9739 1.2250 0.0000 35315.5373 -53252.5001 309.4128 -88568.0374 -53068.2263 308.3765 -12298.1845 -204.0223 454056.0065 -4.7979 -3.0606 SMD 519800 -7.2316 -13.4048 1.81656 0 0 -568.534 PRESSURE: 519800 -11543.1 -283.496 365.745 -283.496 -10986.6 47.1652 377.819 49.9014 -13211.3 GPRESSURE: 519800 739.069 -65.2518 316.45 -58.0113 1090.56 -161.19 250.183 -67.573 -947.039 PRESSAVG: 519800 675.742 -43.4431 8.43293 -43.4431 698.704 48.8793 20.1158 45.2767 -1271.12 GPRESSAVG: 519800 674.838 -37.8537 4.12978 -52.3966 709.377 42.4414 28.5642 37.699 -1278.06 ENERGY: 519800 6360.2864 12174.9249 4970.4762 228.3866 -113427.0433 1151.7613 1.0662 0.0000 35320.5357 -53219.6061 309.4566 -88540.1417 -53034.7979 309.1974 -11913.6443 294.1972 453592.8166 34.4421 35.3841 SMD 519900 -6.95248 -13.2673 1.62979 0 0 -503.997 PRESSURE: 519900 -11351.9 -170.715 21.6106 -170.715 -12205.4 98.7532 34.7759 90.4633 -14103 GPRESSURE: 519900 787.204 -194.512 56.0987 -233.191 187.53 -19.9078 189.515 102.875 -1624.16 PRESSAVG: 519900 777.177 -91.0693 111.606 -91.0693 614.278 -37.2169 125.615 -40.0913 -1265.97 GPRESSAVG: 519900 773.042 -102.512 117.654 -93.4636 621.803 -27.1953 128.294 -40.1083 -1262.27 ENERGY: 519900 6470.7149 12271.3974 4989.2084 221.2877 -113394.3922 944.3120 1.4207 0.0000 35351.6844 -53144.3667 309.7295 -88496.0511 -52960.3517 309.0448 -12553.4484 -216.4768 454014.4919 41.8275 44.1921 SMDTITLE: TS CURRENT_POSITION FORCE SMD 520000 -7.02172 -13.1297 1.67167 0 0 -518.895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 520000 -11534.5 -45.5876 663.231 -45.5876 -11712 -112.326 668.378 -118.105 -13608.4 GPRESSURE: 520000 956.61 46.7153 533.234 -136.469 601.878 -13.6509 594.848 -127.729 -1054.8 PRESSAVG: 520000 659.78 -121.786 206.794 -121.786 555.001 6.25558 216.458 2.01738 -1254.38 GPRESSAVG: 520000 667.351 -100.964 201.568 -119.597 540.439 14.0926 219.658 -0.212733 -1243.69 TIMING: 520000 CPU: 11860.8, 0.022721/step Wall: 11860.8, 0.022721/step, 34.5863 hours remaining, 176.097656 MB of memory 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 6378.7028 12278.7074 5009.2244 240.4315 -113537.2209 1069.9047 1.8656 0.0000 35322.5455 -53235.8390 309.4742 -88558.3845 -53047.7615 309.7151 -12284.9940 167.8970 452586.5177 -13.1990 -11.9666 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 -6.98831 -13.322 1.25196 0 0 -373.434 PRESSURE: 520100 -12056.6 -217.732 161.849 -217.732 -11282.9 -88.9952 167.754 -108.559 -14009.6 GPRESSURE: 520100 429.685 -88.6056 200.438 -319.654 909.668 218.975 192.393 104.212 -1523.29 PRESSAVG: 520100 694.101 -69.5399 199.407 -69.5399 831.576 -21.7267 205.457 -36.8937 -1369.65 GPRESSAVG: 520100 686.682 -79.5345 205.611 -64.1174 833.51 -26.7462 195.446 -28.705 -1382.13 ENERGY: 520100 6443.2275 12356.3601 4983.6599 256.9904 -113293.2458 765.7757 2.2551 0.0000 35205.4328 -53279.5444 308.4481 -88484.9772 -53096.9851 309.0816 -12449.6856 -61.3122 453032.3537 52.0104 46.0221 SMD 520200 -6.72824 -13.065 1.24746 0 0 -372.22 PRESSURE: 520200 -11788.8 25.7266 -203.296 25.7266 -11148.9 269.267 -192.791 253.809 -13233.5 GPRESSURE: 520200 605.104 -105.771 118.116 -10.9674 922.908 276.233 -115.199 211.055 -1014 PRESSAVG: 520200 514.808 -155.706 96.353 -155.706 880.084 82.3445 103.145 64.3827 -1375.51 GPRESSAVG: 520200 510.715 -158.853 95.3277 -160.768 884.785 68.0222 108.611 58.1345 -1372.34 ENERGY: 520200 6423.9732 12190.1329 4968.3101 253.5112 -113379.6376 1145.6361 1.6411 0.0000 35128.6757 -53267.7574 307.7756 -88396.4330 -53087.8037 309.4096 -12057.0799 171.3361 453637.4704 6.4594 7.7194 LDB: ============= START OF LOAD BALANCING ============== 11874 LDB: ============== END OF LOAD BALANCING =============== 11874 SMD 520300 -7.07124 -12.9614 0.901993 0 0 -252.554 PRESSURE: 520300 -11539.6 -650.002 155.416 -650.002 -10844 144.892 167.723 130.299 -13242 GPRESSURE: 520300 504.853 -605.071 275.645 -459.011 922.192 67.463 89.6764 32.6825 -1057.14 PRESSAVG: 520300 581.323 -206.856 148.539 -206.856 789.657 108.156 158.573 96.3729 -1383.27 GPRESSAVG: 520300 584.627 -209.098 140.786 -208.38 792.026 107.021 155.914 100.862 -1386.95 ENERGY: 520300 6397.9641 12206.9432 4950.0330 222.6557 -113167.2914 1050.9532 2.5519 0.0000 35082.6715 -53253.5187 307.3725 -88336.1903 -53066.9519 309.2393 -11875.1953 123.3013 454327.7435 -4.0955 -3.4325 LDB: ============= START OF LOAD BALANCING ============== 11876.3 LDB: TIME 11876.3 LOAD: AVG 1.55953 MAX 1.61435 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27991 LDB: TIME 11876.3 LOAD: AVG 1.55953 MAX 1.61435 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27991 LDB: ============== END OF LOAD BALANCING =============== 11876.3 SMD 520400 -6.60656 -12.9347 1.21639 0 0 -362.121 PRESSURE: 520400 -11881.8 -130.201 99.0216 -130.201 -11435.7 344.171 120.759 336.508 -13659.3 GPRESSURE: 520400 103.943 -247.31 -12.1421 -35.7146 534.866 264.902 -65.8708 267.669 -1367.45 PRESSAVG: 520400 586.22 -137.169 55.5521 -137.169 664.572 83.3403 72.9048 73.2868 -1301.77 GPRESSAVG: 520400 590.294 -128.644 40.3746 -130.933 662.086 84.0087 79.7458 70.2511 -1301.79 ENERGY: 520400 6344.8922 12278.8979 4939.5474 235.0849 -113304.7677 1038.9202 2.9018 0.0000 35187.6276 -53276.8956 308.2921 -88464.5233 -53088.5305 308.0115 -12325.5931 -242.8788 454629.5408 -16.9928 -16.4684 SMD 520500 -7.02094 -13.2505 1.20905 0 0 -359.919 PRESSURE: 520500 -11477.3 -74.5806 -22.2229 -74.5806 -11325.4 6.52393 -9.27605 5.53513 -14193.9 GPRESSURE: 520500 704.293 -78.6924 40.1607 -5.2881 708.322 -30.2805 91.0025 -75.0373 -1791.1 PRESSAVG: 520500 633.221 -77.8868 43.735 -77.8868 726.346 97.3455 56.9654 97.1808 -1412.94 GPRESSAVG: 520500 625.674 -78.4272 52.9729 -86.9843 724.349 105.733 51.9858 91.3574 -1406.76 ENERGY: 520500 6403.3761 12190.5342 4996.0473 236.7347 -113253.6249 954.3074 1.5085 0.0000 35252.6429 -53218.4736 308.8617 -88471.1165 -53029.2498 308.2697 -12332.2206 -126.1604 454543.0894 -17.7906 -18.9125 SMD 520600 -6.73591 -13.1024 1.35548 0 0 -411.135 PRESSURE: 520600 -11629.5 -392.747 -146.503 -392.747 -11786.5 317.592 -124.647 310.873 -13510.9 GPRESSURE: 520600 543.931 -306.143 -232.481 -290.532 422.023 233.658 -201.02 14.1496 -1331.19 PRESSAVG: 520600 524.291 -134.745 5.46012 -134.745 709.167 57.1322 18.8403 55.6354 -1252.6 GPRESSAVG: 520600 531.277 -135.039 21.9825 -125.739 714.475 60.84 3.14538 60.6033 -1260.02 ENERGY: 520600 6308.6992 12397.5303 4995.3055 241.3171 -113286.0231 1012.7379 2.2855 0.0000 35027.3472 -53300.8003 306.8878 -88328.1475 -53114.4407 308.9924 -12308.9680 -121.7450 454141.4210 -6.3800 -4.7571 SMD 520700 -6.97031 -13.0365 1.20663 0 0 -359.773 PRESSURE: 520700 -11487.6 100.374 414.497 100.374 -10675.6 325.838 428.838 330.322 -13450 GPRESSURE: 520700 956.668 56.0133 -52.206 102.319 1323.78 104.507 224.586 120.539 -985.875 PRESSAVG: 520700 558.114 -137.412 79.4555 -137.412 808.146 104.728 95.2717 105.626 -1382.09 GPRESSAVG: 520700 554.285 -145.749 55.243 -144.001 806.655 96.58 108.21 110.562 -1377.05 ENERGY: 520700 6298.5045 12223.1540 5013.3447 240.5563 -113848.4355 1475.7311 2.5964 0.0000 35221.7483 -53372.8003 308.5911 -88594.5486 -53185.5237 308.7023 -11871.0726 431.5258 453408.0878 -5.2770 -5.3684 SMD 520800 -6.8402 -12.961 1.26912 0 0 -381.827 PRESSURE: 520800 -11855.3 -167.798 24.3394 -167.798 -11779.1 331.231 36.9258 333.457 -13722 GPRESSURE: 520800 529.318 39.4211 -19.8325 -238.788 465.406 227.689 -61.3784 22.0544 -1555.14 PRESSAVG: 520800 508.172 -16.3142 105.526 -16.3142 763.404 65.8853 121.76 68.5996 -1229.11 GPRESSAVG: 520800 509.289 -15.6605 114.471 -18.3648 757.715 70.1194 121.848 53.4785 -1229.67 ENERGY: 520800 6323.0367 12259.5415 4969.3295 243.0334 -113498.7934 1258.4709 3.6075 0.0000 35142.6694 -53299.1046 307.8982 -88441.7740 -53112.8223 308.2794 -12452.1653 -186.8063 454229.2947 14.1535 12.4436 SMD 520900 -7.05195 -13.0173 1.64686 0 0 -513.4 PRESSURE: 520900 -11821.2 -397.939 421.139 -397.939 -11245.6 92.1804 427.496 93.3004 -13235.2 GPRESSURE: 520900 621.308 -298.528 218.696 -378.096 1118.17 -178.461 176.763 -191.83 -916.63 PRESSAVG: 520900 496.992 -154.158 215.95 -154.158 725.035 68.6631 224.893 72.8597 -1346.8 GPRESSAVG: 520900 493.035 -154.144 214.362 -145.647 728.047 68.4494 226.344 78.7127 -1341.3 ENERGY: 520900 6344.9615 12162.1578 4982.8819 240.7229 -113329.0571 1173.1579 2.5959 0.0000 35076.4314 -53346.1477 307.3179 -88422.5791 -53157.8777 307.9785 -12100.6645 274.2831 454182.7768 -41.5904 -40.0739 SMD 521000 -6.97209 -13.1703 1.62379 0 0 -505.736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 521000 -11728 -282.124 451.953 -282.124 -11330.8 203.614 456.428 201.836 -13730.2 GPRESSURE: 521000 675.935 -332.711 117.525 -237.438 784.237 79.3537 338.25 166.154 -1509.63 PRESSAVG: 521000 536.968 -149.544 171.67 -149.544 778.512 152.727 176.879 154.614 -1277.8 GPRESSAVG: 521000 538.856 -147.321 172.148 -151.979 781.472 149.51 172.343 157.457 -1286.55 TIMING: 521000 CPU: 11883.6, 0.0228271/step Wall: 11883.6, 0.0228271/step, 34.7416 hours remaining, 176.097656 MB of memory 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 6382.8395 12278.0790 4922.2044 234.3137 -113622.8499 1358.5926 1.6686 0.0000 35097.7338 -53347.4184 307.5045 -88445.1522 -53164.5680 307.7875 -12262.9808 -16.4870 454471.6981 12.5602 11.2585 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 -7.01303 -13.3355 1.34519 0 0 -409.297 PRESSURE: 521100 -12272.9 -209.853 -63.1976 -209.853 -11715.5 429.238 -48.1108 426.408 -13597.1 GPRESSURE: 521100 49.4786 -345.753 -186.854 -291.036 386.74 246.089 -33.4958 341.268 -1541.04 PRESSAVG: 521100 465.046 -91.3408 53.4019 -91.3408 745.109 75.2265 63.6218 71.0699 -1237.81 GPRESSAVG: 521100 462.675 -85.2279 53.4399 -106.409 746.951 77.189 60.608 66.6548 -1236.12 ENERGY: 521100 6389.9825 12246.2421 4982.9367 225.4420 -113465.0650 984.4432 2.1181 0.0000 35222.5743 -53411.3261 308.5983 -88633.9004 -53224.7391 308.1322 -12528.5035 -368.2725 454321.2084 -9.2186 -8.8312 SMD 521200 -7.26841 -13.0941 1.43964 0 0 -442.457 PRESSURE: 521200 -12346.6 217.87 479.802 217.87 -11766.6 72.6507 488.88 77.4289 -12834.4 GPRESSURE: 521200 227.22 -19.1231 331.584 -36.5856 494.365 -127.127 366.213 -62.2494 -876.961 PRESSAVG: 521200 519.277 21.0242 152.009 21.0242 679.214 85.0161 162.434 85.8395 -1171.24 GPRESSAVG: 521200 526.605 11.808 161.548 23.8709 669.552 86.461 167.693 89.1054 -1169.82 ENERGY: 521200 6412.6016 12202.5911 4958.8850 252.3084 -113452.6743 1044.7083 2.3957 0.0000 35313.2881 -53265.8961 309.3931 -88579.1842 -53083.7121 309.4865 -12315.8336 -51.7921 454250.6600 9.0829 8.7787 SMD 521300 -7.10546 -13.5804 1.28081 0 0 -387.625 PRESSURE: 521300 -12324.5 -78.0599 61.6225 -78.0599 -12157.8 137.096 79.8894 136.419 -13660.4 GPRESSURE: 521300 365.951 -244.945 -148.276 -187.086 523.793 56.456 -65.3863 -100.777 -1343.14 PRESSAVG: 521300 390.141 -130.281 187.726 -130.281 691.219 6.91932 198.523 17.2404 -1131.96 GPRESSAVG: 521300 388.986 -126.467 186.566 -113.948 703.686 5.13176 196.973 24.8233 -1135.12 ENERGY: 521300 6408.5027 12200.8579 4949.9305 251.7164 -113563.0014 1106.1294 2.8276 0.0000 35435.8543 -53207.1826 310.4669 -88643.0369 -53019.6894 309.0590 -12714.2247 -151.1312 453616.9969 -16.8662 -14.1503 SMD 521400 -7.47731 -13.281 1.47499 0 0 -455.433 PRESSURE: 521400 -12112 277.893 79.8756 277.893 -11748.5 329.826 81.1025 328.939 -13792.3 GPRESSURE: 521400 509.768 -118.455 -50.4848 4.3739 627.391 331.413 103.296 351.65 -1510.98 PRESSAVG: 521400 544.312 6.74748 53.9542 6.74748 609.699 83.9213 60.8467 83.8291 -1171.45 GPRESSAVG: 521400 540.469 -1.80704 50.9094 -1.07349 603.428 76.3362 69.4472 82.4384 -1172.39 ENERGY: 521400 6442.3880 12285.2722 5016.3332 235.3338 -113446.9621 1108.9169 2.4671 0.0000 35167.6332 -53188.6178 308.1169 -88356.2510 -52999.8195 308.9767 -12550.9192 -124.6052 453655.1205 -5.8121 -9.4984 SMD 521500 -6.93159 -13.3792 1.33226 0 0 -406.194 PRESSURE: 521500 -11477.3 -17.5648 143.561 -17.5648 -11070.2 -121.643 160.734 -148.848 -13596.2 GPRESSURE: 521500 763.733 165.657 288.88 -44.4155 956.827 82.9366 14.5022 5.25524 -1031.91 PRESSAVG: 521500 509.242 -1.14923 141.701 -1.14923 739.819 81.0463 150.603 66.3402 -1234.86 GPRESSAVG: 521500 507.204 8.51861 149.96 -0.772763 739.104 86.7124 136.463 63.2828 -1232.62 ENERGY: 521500 6358.1951 12334.7726 4967.5746 255.3282 -113597.0634 1242.7732 3.6016 0.0000 35286.3180 -53148.5001 309.1568 -88434.8180 -52960.9561 309.3179 -12047.8911 229.5512 453666.2464 4.7341 4.5609 SMD 521600 -7.14978 -13.2903 1.42887 0 0 -440.105 PRESSURE: 521600 -11934.8 -231.936 -32.0082 -231.936 -11008 -277.23 -15.8123 -293.186 -13119.8 GPRESSURE: 521600 134.116 -7.88333 -16.5122 82.4958 956.193 -115.579 35.4605 -109.614 -1022.78 PRESSAVG: 521600 348.25 -106.664 147.141 -106.664 683.477 -11.5818 163.129 -28.8647 -1059.09 GPRESSAVG: 521600 355.365 -103.477 133.491 -88.8754 678.689 -13.5693 172.022 -17.5533 -1057.86 ENERGY: 521600 6336.2475 12156.7936 5019.4675 262.8789 -113451.6245 1308.7753 3.1625 0.0000 35338.7453 -53025.5539 309.6161 -88364.2992 -52834.3913 309.9055 -12020.8740 22.5100 454497.5116 -9.1214 -7.9357 SMD 521700 -6.87061 -13.0848 1.49878 0 0 -464.738 PRESSURE: 521700 -11012 -135.021 278.752 -135.021 -11099.8 -57.0671 291.499 -70.3329 -12313.4 GPRESSURE: 521700 947.535 -57.7518 63.5809 -49.5318 1062.78 67.4514 312.22 -2.74549 -588.943 PRESSAVG: 521700 365.059 -138.231 175.512 -138.231 764.072 -72.2883 191.598 -93.143 -1076.75 GPRESSAVG: 521700 362.676 -131.313 179.645 -155.518 764.837 -70.7646 192.499 -103.79 -1076.91 ENERGY: 521700 6364.4228 12261.8419 5007.8000 223.2122 -113307.2588 1265.3689 2.1402 0.0000 35159.5450 -53022.9279 308.0461 -88182.4729 -52836.6677 309.4269 -11475.0596 473.7911 454684.3227 17.4605 16.8683 SMD 521800 -6.78291 -13.2091 1.47789 0 0 -457.829 PRESSURE: 521800 -12327 -12.855 67.0932 -12.855 -11769.2 -163.931 81.6024 -168.531 -13399.6 GPRESSURE: 521800 158.039 153.564 95.9435 -44.0105 518.013 -2.94952 54.1948 -28.3829 -1213.08 PRESSAVG: 521800 339.563 -92.4885 139.548 -92.4885 730.152 -9.98002 153.242 -21.4971 -1126.12 GPRESSAVG: 521800 346.033 -105.029 141.378 -92.8093 737.515 -2.52708 150.56 -30.1247 -1127.05 ENERGY: 521800 6423.3250 12223.2786 4983.6112 259.9301 -113137.9557 1001.5082 1.5144 0.0000 35166.7529 -53078.0352 308.1092 -88244.7881 -52893.3808 308.7136 -12498.5772 -179.0082 455133.6634 -18.8028 -14.5012 SMD 521900 -6.74168 -12.9091 1.71712 0 0 -541.283 PRESSURE: 521900 -11822.6 -148.262 407.731 -148.262 -11669.9 -318.525 420.953 -321.527 -13811.4 GPRESSURE: 521900 487.945 8.68748 166.654 -266.378 356.904 -97.7483 330.764 -108.093 -1460.2 PRESSAVG: 521900 458.295 -91.035 122.923 -91.035 746.357 -171.44 135.701 -173.156 -1163.08 GPRESSAVG: 521900 449.31 -88.5998 118.891 -99.419 741.867 -182.429 139.441 -167.202 -1157.82 ENERGY: 521900 6421.7607 12189.2114 4993.6659 252.0102 -113149.9988 1036.8986 2.2690 0.0000 35144.8048 -53109.3784 307.9169 -88254.1832 -52920.9956 307.8211 -12434.5991 -205.1163 454470.4481 13.8585 11.1173 SMD 522000 -6.7952 -13.1287 1.84152 0 0 -584.845 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 522000 -12230.9 -57.8239 -26.9869 -57.8239 -11488.4 -414.787 -3.39971 -419.808 -13987.3 GPRESSURE: 522000 152.68 230.596 -177.682 40.2884 411.368 -141.623 -105.41 -10.1418 -1670.62 PRESSAVG: 522000 490.35 -51.9031 91.1869 -51.9031 770.332 -10.3586 114.667 -16.4431 -1229.45 GPRESSAVG: 522000 491.235 -56.4404 95.9767 -47.6809 768.399 -3.17934 104.909 -13.3464 -1234.36 TIMING: 522000 CPU: 11906.4, 0.0228324/step Wall: 11906.4, 0.0228324/step, 34.7434 hours remaining, 176.097656 MB of memory 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 6275.0563 12232.7386 5016.4177 235.4832 -113375.7730 1041.0262 2.7267 0.0000 35461.8591 -53110.4652 310.6948 -88572.3243 -52918.8320 308.7056 -12568.8687 -368.8567 455637.0750 10.4090 8.4260 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 -6.77914 -13.1167 1.65921 0 0 -521.861 PRESSURE: 522100 -11562.2 -106.045 8.82497 -106.045 -10863.4 -112.415 22.4205 -117.407 -13022.7 GPRESSURE: 522100 841.096 -190.832 -26.6393 -42.4302 1309.16 27.1199 -95.0011 -31.5745 -621.597 PRESSAVG: 522100 406.431 -39.5412 100.434 -39.5412 897.433 27.0171 118.935 21.9041 -1316.48 GPRESSAVG: 522100 409.774 -28.7169 102.286 -38.9421 897.208 27.5832 126.375 16.3052 -1312.15 ENERGY: 522100 6415.9409 12294.9293 5007.9599 238.9114 -113660.3090 1449.3534 1.7644 0.0000 35185.2278 -53066.2219 308.2711 -88251.4498 -52889.5308 309.4498 -11816.0860 509.5542 455009.7990 -4.2061 -1.7233 SMD 522200 -6.71574 -12.7534 1.42809 0 0 -441.919 PRESSURE: 522200 -12187.1 -11.7317 93.8008 -11.7317 -11082.6 -54.1343 100.703 -61.5236 -13666.7 GPRESSURE: 522200 200.833 92.2856 -15.7959 -107.014 819.824 -147.684 40.3103 -158.797 -1628.44 PRESSAVG: 522200 397.188 -47.8924 124.897 -47.8924 814.062 7.92112 133.948 5.5024 -1181.97 GPRESSAVG: 522200 396.626 -51.6293 120.931 -54.7843 816.298 13.2221 130.478 -6.82411 -1186.36 ENERGY: 522200 6412.1108 12198.5145 5045.9119 268.1671 -113221.2634 1087.7338 1.6386 0.0000 35146.1513 -53061.0355 307.9287 -88207.1868 -52883.4692 309.4595 -12312.1475 -202.5952 455253.0042 9.7588 8.8551 SMD 522300 -6.89103 -12.7462 1.5004 0 0 -467.385 PRESSURE: 522300 -11714.1 122.966 -202.59 122.966 -11282.3 216.377 -186.393 206.67 -13377.6 GPRESSURE: 522300 668.954 112.584 -301.173 76.3478 928.807 201.322 -472.421 391.454 -1129.49 PRESSAVG: 522300 528.811 -10.3796 24.6677 -10.3796 777.209 73.4875 37.7917 65.8797 -1288.09 GPRESSAVG: 522300 531.686 -3.87107 18.2484 -15.1237 775.073 60.122 41.2411 90.3787 -1292.16 ENERGY: 522300 6476.9511 12292.0239 5039.5413 257.9032 -113440.6446 1104.6549 2.4574 0.0000 35118.1925 -53148.9203 307.6838 -88267.1128 -52972.5466 309.4596 -12124.6582 156.0898 454421.7754 5.9777 4.8654 SMD 522400 -6.95866 -13.1264 1.31906 0 0 -404.736 PRESSURE: 522400 -12422.1 -102.93 164.053 -102.93 -11750.5 115.024 183.639 112.483 -13649.9 GPRESSURE: 522400 76.8376 -146.118 153.974 20.5788 645.046 20.1827 -121.269 89.5982 -1382.83 PRESSAVG: 522400 461.045 -64.8872 37.3273 -64.8872 764.078 86.8505 59.3569 74.1455 -1252.28 GPRESSAVG: 522400 454.466 -77.2992 37.5779 -48.5904 771.946 83.272 53.2567 67.8193 -1251.21 ENERGY: 522400 6322.0124 12194.8567 4970.2397 227.6739 -113474.9397 1176.3839 2.1715 0.0000 35394.1830 -53187.4186 310.1018 -88581.6017 -52995.7164 309.7232 -12607.5108 -220.3157 455122.2518 -9.0522 -8.2670 SMD 522500 -6.99193 -12.664 1.66965 0 0 -526.875 PRESSURE: 522500 -11251.2 36.356 370.268 36.356 -11557.9 338.297 398.418 342.064 -13678.3 GPRESSURE: 522500 674.545 -4.56299 214.815 15.7369 502.06 135.656 195.618 201.572 -1618.9 PRESSAVG: 522500 487.621 -28.4951 19.446 -28.4951 772.486 115.46 42.9735 116.471 -1173.43 GPRESSAVG: 522500 487.909 -25.1367 21.7044 -28.6395 770.066 121.94 56.8788 118.022 -1167.56 ENERGY: 522500 6403.9261 12164.6637 5014.0935 232.6244 -113076.2142 906.0366 3.8127 0.0000 35090.6263 -53260.4309 307.4422 -88351.0572 -53077.2337 309.1961 -12162.4828 -147.4328 456033.3214 28.8918 30.1387 SMD 522600 -7.31806 -13.0058 1.82396 0 0 -580.829 PRESSURE: 522600 -12070 181.826 333.237 181.826 -10974.1 259.174 346.901 265.166 -13001.3 GPRESSURE: 522600 244.549 185.629 118.083 148.626 944.878 240.283 158.457 -74.0813 -1001.41 PRESSAVG: 522600 452.933 -44.9867 83.0885 -44.9867 610.88 38.9334 104.722 44.1497 -1099.88 GPRESSAVG: 522600 452.706 -36.3805 90.2797 -59.1598 614.559 46.2043 101.611 39.7302 -1097.26 ENERGY: 522600 6366.7510 12245.7506 5036.6680 236.4534 -113679.8353 1204.3019 1.1851 0.0000 35405.9739 -53182.7513 310.2051 -88588.7252 -52999.3262 308.8866 -12015.1609 62.6725 454853.8119 -12.0221 -9.9997 SMD 522700 -6.70691 -13.0023 1.75807 0 0 -558.289 PRESSURE: 522700 -11934.9 -243.934 323.127 -243.934 -11210.2 324.428 346.741 316.017 -13464.8 GPRESSURE: 522700 626.12 -143.886 414.395 -153.388 841.979 137.694 155.085 249.917 -1129.27 PRESSAVG: 522700 384.166 -124.4 59.7093 -124.4 756.205 63.9122 75.4998 64.6942 -1197.73 GPRESSAVG: 522700 392.974 -130.962 57.4827 -113.292 754.029 60.6259 70.8353 71.0093 -1196.65 ENERGY: 522700 6392.9692 12203.5854 5016.4067 250.4340 -113554.0208 1197.4541 1.2081 0.0000 35302.1162 -53189.8471 309.2952 -88491.9633 -53006.8690 309.6923 -12203.2723 112.9441 455833.4630 -19.1184 -16.5501 SMD 522800 -7.18881 -13.2692 1.29514 0 0 -397.814 PRESSURE: 522800 -12474 123.311 6.64466 123.311 -11608.3 -99.371 26.5957 -104.753 -13451.7 GPRESSURE: 522800 212.092 338.568 -4.53557 197.844 825.041 42.5171 73.8178 94.5963 -1459.9 PRESSAVG: 522800 514.198 -53.5281 97.297 -53.5281 753.378 -0.936791 114.67 -7.50341 -1278.76 GPRESSAVG: 522800 512.549 -49.6794 98.0542 -51.1779 752.646 3.19937 111.947 -12.2528 -1279.05 ENERGY: 522800 6432.7905 12438.6310 4990.7825 239.9877 -113639.5778 1067.0911 2.5197 0.0000 35301.3758 -53166.3996 309.2887 -88467.7754 -52977.3659 309.2970 -12511.3482 -140.9237 455285.8069 -3.7292 -4.6179 SMD 522900 -7.28745 -12.818 1.30471 0 0 -401.487 PRESSURE: 522900 -12040 -476.042 -6.21626 -476.042 -11601.2 -356.258 10.4424 -354.829 -12564.2 GPRESSURE: 522900 500.76 -263.516 -90.9831 -166.256 1023.57 -170.978 -47.348 -176.67 -825.579 PRESSAVG: 522900 360.414 -59.394 114.433 -59.394 723.525 14.0366 136.391 8.10801 -1069.84 GPRESSAVG: 522900 355.018 -63.6944 109.137 -58.9027 733.952 8.27748 138.264 11.8813 -1072.6 ENERGY: 522900 6324.1614 12267.3018 5027.5359 225.8657 -113768.6734 1272.8768 2.4201 0.0000 35352.7207 -53295.7911 309.7386 -88648.5118 -53107.8370 310.6877 -12068.4470 232.9184 454668.9997 4.7007 5.4555 SMD 523000 -7.26984 -13.1162 1.21543 0 0 -370.819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 523000 -12463.9 -215.675 140.462 -215.675 -12666.4 151.263 151.41 149.126 -13739.1 GPRESSURE: 523000 -106.208 -296.252 44.7487 -105.307 -7.92351 -62.7166 114.374 122.653 -1573.59 PRESSAVG: 523000 384.398 -92.9676 136.167 -92.9676 751.322 109.151 147.55 107.686 -1134.57 GPRESSAVG: 523000 385.333 -91.25 135.654 -103.568 738.171 92.5937 151.128 115.387 -1132.54 TIMING: 523000 CPU: 11929.1, 0.0227204/step Wall: 11929.1, 0.0227204/step, 34.5666 hours remaining, 176.097656 MB of memory 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 6391.0813 12175.9274 5025.8003 251.2876 -113239.3756 789.0988 2.3070 0.0000 35282.6696 -53321.2036 309.1248 -88603.8732 -53135.7672 309.3484 -12956.4850 -562.5733 454983.1531 0.3826 -3.0109 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 -7.21182 -13.0679 1.49329 0 0 -467.693 PRESSURE: 523100 -11284.5 -115.614 246.638 -115.614 -11975.1 135.4 260.55 134.527 -13191.8 GPRESSURE: 523100 843.494 1.19893 193.725 -194.043 957.727 113.238 180.196 322.207 -851.886 PRESSAVG: 523100 272.392 13.3032 99.8305 13.3032 720.725 74.4682 113.666 67.0496 -1033.62 GPRESSAVG: 523100 272.368 8.30528 107.021 10.4999 718.303 86.0955 103.463 51.9429 -1039.67 ENERGY: 523100 6352.2086 12122.9937 5020.0854 248.4099 -113549.1148 1148.2110 2.5667 0.0000 35269.1125 -53385.5269 309.0060 -88654.6395 -53199.1538 308.6242 -12150.4982 316.4452 453169.0589 -13.5000 -16.3324 SMD 523200 -6.93076 -13.0264 1.31504 0 0 -406.118 PRESSURE: 523200 -11730.9 -102.517 -61.7424 -102.517 -11583 134.81 -40.0751 122.197 -12839.3 GPRESSURE: 523200 450.905 -20.778 14.068 174.561 907.633 68.5263 -38.6331 80.4278 -747.237 PRESSAVG: 523200 374.577 -111.371 156.266 -111.371 780.132 28.364 175.965 20.7804 -1190.78 GPRESSAVG: 523200 367.214 -114.038 155.873 -99.2711 787.627 24.5127 160.833 26.094 -1193.33 ENERGY: 523200 6310.9318 12224.9713 5038.3542 232.3871 -113747.6391 1309.8093 2.8885 0.0000 35205.6814 -53422.6156 308.4503 -88628.2971 -53234.5312 308.3186 -12051.0819 203.7670 454282.8728 -12.0240 -12.8295 SMD 523300 -6.85694 -12.773 1.56268 0 0 -492.496 PRESSURE: 523300 -12094.2 -26.1377 278.374 -26.1377 -11599.2 -194.073 301.847 -205.025 -13794 GPRESSURE: 523300 317.318 -72.5852 108.343 -21.8254 626.261 -3.5323 46.8568 -137.327 -1548.73 PRESSAVG: 523300 407.912 -13.3906 119.836 -13.3906 753.056 3.43968 145.746 -9.41243 -1246.09 GPRESSAVG: 523300 420.475 -8.69382 113.508 -18.0069 744.586 11.4245 165.549 -9.71924 -1242.25 ENERGY: 523300 6458.7214 12143.2009 4981.0242 250.5020 -113320.6918 1116.6371 2.7400 0.0000 35033.7431 -53334.1231 306.9439 -88367.8662 -53149.4797 308.4938 -12495.8028 -201.7160 455314.7626 -28.3733 -25.7297 SMD 523400 -6.75795 -12.7927 1.5818 0 0 -499.483 PRESSURE: 523400 -12151.1 -113.503 -236.749 -113.503 -11551.2 260.626 -212.724 249.229 -13577.6 GPRESSURE: 523400 69.8805 -114.037 -304.417 -143.758 584.451 196.961 -351.974 218.556 -1334.23 PRESSAVG: 523400 449.814 -53.2088 125.719 -53.2088 888.451 -22.3946 148.748 -35.9467 -1175.84 GPRESSAVG: 523400 457.371 -52.4927 127.585 -47.9455 882.16 -23.5823 151.035 -33.5458 -1171.94 ENERGY: 523400 6365.5913 12304.0590 4961.8182 241.1521 -113423.2097 1044.7819 3.0810 0.0000 35249.4214 -53253.3049 308.8335 -88502.7263 -53074.3783 308.9333 -12426.6565 -226.6323 455995.6112 54.1409 55.8636 SMD 523500 -6.75498 -12.9169 1.72181 0 0 -548.471 PRESSURE: 523500 -11710.7 -119.893 196.96 -119.893 -11607.6 -229.687 222.906 -237.582 -13109.6 GPRESSURE: 523500 780.649 14.5061 44.9968 67.9885 967.519 -129.421 175.986 -9.34092 -812.278 PRESSAVG: 523500 350.08 -51.3424 168.307 -51.3424 764.86 20.0498 196.203 10.0941 -1265.18 GPRESSAVG: 523500 346.756 -56.6556 176.118 -48.075 774.586 19.231 192.706 8.37 -1266.3 ENERGY: 523500 6356.7019 12230.9663 4990.5240 242.7099 -113736.6352 1463.7309 4.2738 0.0000 35171.1534 -53276.5750 308.1478 -88447.7284 -53098.6367 308.8642 -12142.6363 311.9633 454506.7904 -50.0789 -48.3178 SMD 523600 -7.07948 -13.1434 1.74144 0 0 -555.638 PRESSURE: 523600 -12007.6 -132.858 462.52 -132.858 -11692 -40.7188 486.497 -38.1015 -13135.2 GPRESSURE: 523600 827.084 0.550587 486.576 -127.167 911.298 106.782 258.85 -50.2248 -935.372 PRESSAVG: 523600 542.829 -60.8434 189.433 -60.8434 741.717 112.436 218.41 109.515 -1220.03 GPRESSAVG: 523600 525.492 -53.4745 182.597 -70.5016 741.406 109.954 228.522 106.246 -1216.64 ENERGY: 523600 6326.1434 12134.9855 4943.0608 260.8294 -113665.9295 1362.5324 5.2061 0.0000 35311.3171 -53321.8548 309.3758 -88633.1719 -53133.0248 308.8225 -12278.2574 267.6699 454304.9651 21.5070 16.7537 SMD 523700 -6.97602 -12.6479 1.44761 0 0 -453.911 PRESSURE: 523700 -11994 -162.93 78.1796 -162.93 -11774 515.897 102.168 517.261 -13405.8 GPRESSURE: 523700 564.022 -75.0748 -121.936 -122.76 601.695 201.703 103.294 306.27 -1111.07 PRESSAVG: 523700 517.835 -22.3339 96.5632 -22.3339 740.392 83.7912 119.351 86.6725 -1319.19 GPRESSAVG: 523700 524.301 -8.93606 99.0207 -22.7102 733.923 90.5622 124.252 80.3654 -1317.99 ENERGY: 523700 6373.2878 12332.5095 5008.3225 262.2321 -113517.1209 1110.6051 5.4334 0.0000 35146.6041 -53278.1265 307.9327 -88424.7306 -53089.5495 309.1432 -12391.2785 18.2152 455132.3921 -20.3218 -19.9235 SMD 523800 -6.9517 -12.7679 1.08061 0 0 -326.763 PRESSURE: 523800 -11742.4 114.792 25.8235 114.792 -11140 162.232 50.1768 158.38 -13536.2 GPRESSURE: 523800 463.319 7.06901 36.2462 110.093 816.689 118.44 -30.9557 -51.9016 -1417.96 PRESSAVG: 523800 546.41 37.5878 142.836 37.5878 576.338 152.559 163.735 150.145 -1054.63 GPRESSAVG: 523800 551.531 28.8266 142.764 42.1332 582.542 146.572 145.596 157.04 -1069.71 ENERGY: 523800 6410.9932 12146.5491 5026.0936 244.8526 -113336.4358 1184.4532 4.3202 0.0000 35068.7196 -53250.4543 307.2503 -88319.1739 -53069.0574 308.2595 -12139.5279 -45.9835 455011.6626 22.7074 21.4559 SMD 523900 -6.61371 -12.8726 1.35406 0 0 -422.105 PRESSURE: 523900 -11118.8 94.0845 -77.5448 94.0845 -11281 295.776 -45.8507 279.626 -13328.7 GPRESSURE: 523900 1103.68 -41.0098 -98.1981 112.802 1118.81 70.7429 111.3 181.668 -943.115 PRESSAVG: 523900 544.849 -11.2645 100.993 -11.2645 749.896 85.5552 126.648 75.0987 -1337.44 GPRESSAVG: 523900 530.425 -15.1534 88.5885 -19.9415 756.288 91.8318 138.473 70.2861 -1331.5 ENERGY: 523900 6429.7065 12077.9198 5000.2655 243.9851 -113542.0373 1427.5393 4.0681 0.0000 35058.1367 -53300.4163 307.1576 -88358.5529 -53122.0919 308.3598 -11909.4976 426.4551 454019.6834 -14.2313 -14.9279 SMD 524000 -7.08835 -12.9115 1.57915 0 0 -500.647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 524000 -11775.6 94.4373 59.9585 94.4373 -11532.3 81.6853 87.5687 76.6307 -12997.4 GPRESSURE: 524000 489.32 141.767 40.0892 24.3781 619.842 -22.9841 27.9189 -133.126 -963.662 PRESSAVG: 524000 493.866 4.09166 72.3053 4.09166 723.595 29.4014 97.7702 20.0148 -1334.98 GPRESSAVG: 524000 504.204 5.71031 81.5379 19.9477 723.83 20.8665 100.316 31.1431 -1334.62 TIMING: 524000 CPU: 11951.9, 0.0227784/step Wall: 11951.9, 0.0227784/step, 34.6485 hours remaining, 176.097656 MB of memory 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 6287.7804 12137.1609 5003.8468 250.1921 -113443.6792 1115.3236 4.2214 0.0000 35333.9317 -53311.2224 309.5739 -88645.1540 -53117.7362 308.4737 -12101.7662 48.5000 453183.0280 -39.1713 -35.5277 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 -6.78476 -12.9867 1.83305 0 0 -589.2 PRESSURE: 524100 -11905.7 -200.305 48.8211 -200.305 -11327.3 129.919 78.2509 127.56 -13649.1 GPRESSURE: 524100 581.006 -40.2717 278.187 159.303 655.932 -13.4224 50.6402 94.2403 -1542.74 PRESSAVG: 524100 537.256 -15.526 31.354 -15.526 698.016 127.619 60.5479 120.299 -1173.1 GPRESSAVG: 524100 537.099 -19.9002 38.0528 -13.9067 691.483 127.627 55.1666 122.978 -1173.47 ENERGY: 524100 6402.3144 12178.4768 4955.1472 249.1317 -113547.1007 1176.9642 4.4665 0.0000 35277.4758 -53303.1242 309.0793 -88580.6000 -53119.7676 309.3173 -12294.0502 -101.9328 453859.0345 20.7233 18.3693 SMD 524200 -6.81465 -13.1478 1.96574 0 0 -635.641 PRESSURE: 524200 -11573.3 -208.705 147.348 -208.705 -11430.6 81.7472 172.865 57.4704 -13415.7 GPRESSURE: 524200 942.708 -275.446 102.147 -309.819 864.393 62.4107 -121.97 39.556 -1285.3 PRESSAVG: 524200 562.955 33.0639 123.985 33.0639 767.222 151.722 148.993 143.421 -1326.36 GPRESSAVG: 524200 564.667 23.4011 119.7 31.1624 769.816 154.867 146.843 129.086 -1322.87 ENERGY: 524200 6239.4571 12174.9669 5015.3950 240.6208 -113475.3672 1216.5676 2.9283 0.0000 35155.0663 -53430.3652 308.0068 -88585.4315 -53239.3789 309.3256 -12139.8953 173.9320 453788.7918 1.2726 3.8703 LDB: ============= START OF LOAD BALANCING ============== 11965.2 LDB: ============== END OF LOAD BALANCING =============== 11965.2 SMD 524300 -6.96699 -13.0064 1.72402 0 0 -552.018 PRESSURE: 524300 -11590.5 30.9454 102.575 30.9454 -11236.8 140.583 115.632 132.965 -13329.4 GPRESSURE: 524300 593.283 -225.444 -14.7259 -148.842 842.115 16.8715 85.2473 107.248 -1063.53 PRESSAVG: 524300 410.276 -73.606 95.1347 -73.606 733.224 125.278 112.961 112.841 -1178.03 GPRESSAVG: 524300 415.717 -67.8984 99.1311 -83.4267 728.358 112.865 118.414 118.889 -1182.62 ENERGY: 524300 6290.5217 12096.0388 4989.7205 246.4841 -113571.5922 1165.8807 1.7011 0.0000 35331.5869 -53449.6585 309.5534 -88781.2453 -53267.5720 307.3642 -12052.2367 123.9545 453727.0218 -11.5107 -12.8470 LDB: ============= START OF LOAD BALANCING ============== 11967.5 LDB: TIME 11967.5 LOAD: AVG 1.56254 MAX 1.60861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28343 LDB: TIME 11967.5 LOAD: AVG 1.56254 MAX 1.60861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28343 LDB: ============== END OF LOAD BALANCING =============== 11967.5 SMD 524400 -6.88592 -12.9785 1.09026 0 0 -332.199 PRESSURE: 524400 -11839.9 -203.029 -151.361 -203.029 -11235.2 39.3258 -133.8 42.3508 -13433.8 GPRESSURE: 524400 385.823 -46.6065 -197.802 -172.345 794.795 54.9337 -265.386 127.504 -1066.45 PRESSAVG: 524400 471.924 -93.8408 -3.69462 -93.8408 864.74 53.0548 11.7335 48.4019 -1121.44 GPRESSAVG: 524400 463.79 -82.5044 -1.22012 -86.3613 866.356 72.4085 16.5899 47.802 -1121.85 ENERGY: 524400 6364.1591 12174.0309 4972.4371 252.4843 -113490.7782 1228.6659 1.7946 0.0000 35077.2567 -53419.9495 307.3251 -88497.2062 -53234.7043 308.2882 -12169.6494 38.0552 453807.2119 71.7429 69.4322 SMD 524500 -6.88778 -13.0307 1.0567 0 0 -320.89 PRESSURE: 524500 -12200.7 -77.0252 111.12 -77.0252 -11732.2 234.545 121.449 227.78 -13504.2 GPRESSURE: 524500 361.573 74.7481 215.777 -58.6183 752.638 128.531 275.259 84.665 -1175.96 PRESSAVG: 524500 487.536 -14.621 98.9705 -14.621 723.265 50.3751 113.449 45.9049 -1257.01 GPRESSAVG: 524500 486.979 -20.3148 91.1648 -11.8353 725.538 48.9897 103.877 43.157 -1249.53 ENERGY: 524500 6417.2291 12150.9113 4905.1674 247.8923 -113477.5775 1274.1885 2.2317 0.0000 35094.1152 -53385.8421 307.4728 -88479.9573 -53202.5487 307.7005 -12479.0002 -20.5828 454406.7149 -15.4040 -12.3374 SMD 524600 -6.96959 -13.0355 1.14905 0 0 -353.32 PRESSURE: 524600 -12078.2 -133.475 -42.3155 -133.475 -11232.8 341.873 -38.4057 333.41 -13020.2 GPRESSURE: 524600 486.345 -49.031 6.00984 -112.065 937.011 232.291 -36.5027 257.953 -988.405 PRESSAVG: 524600 504.679 -105.084 82.2349 -105.084 741.418 138.862 92.3247 127.39 -1158.61 GPRESSAVG: 524600 505.25 -96.939 88.2819 -120.99 750.596 126.998 87.9447 125.258 -1169.33 ENERGY: 524600 6387.0856 12111.5979 4987.5515 232.2593 -113542.9653 1266.1646 1.9266 0.0000 35078.9732 -53477.4064 307.3401 -88556.3796 -53299.2866 307.8084 -12110.4023 144.9835 453534.6834 29.1613 28.8397 SMD 524700 -6.65011 -13.0396 1.50666 0 0 -477.897 PRESSURE: 524700 -12214.6 -278.506 13.3827 -278.506 -11822.8 -131.578 33.5864 -140.077 -13705 GPRESSURE: 524700 471.78 -178.564 -24.6338 -83.6491 551.164 -27.7604 57.5486 55.5724 -1421.54 PRESSAVG: 524700 606.087 -111.695 -10.0382 -111.695 669.736 102.388 3.04162 95.0255 -1242.63 GPRESSAVG: 524700 605.788 -121.81 -12.0482 -104.361 660.141 106.182 5.26248 102.663 -1234.19 ENERGY: 524700 6319.9534 12131.4503 5039.9788 261.9058 -113313.0753 1095.2600 1.4686 0.0000 34995.3060 -53467.7524 306.6071 -88463.0584 -53284.0964 307.7922 -12580.8297 -132.8670 453644.6269 11.0649 10.5792 SMD 524800 -7.04795 -12.9176 1.59776 0 0 -509.894 PRESSURE: 524800 -11505.5 -341.23 232.193 -341.23 -11537.8 94.3927 241.468 89.483 -12778.8 GPRESSURE: 524800 938.952 -258.224 16.221 -244.908 930.942 87.0706 140.328 3.66923 -651.579 PRESSAVG: 524800 552.952 -97.4441 79.0332 -97.4441 589.305 101.643 90.7728 97.0125 -1137.74 GPRESSAVG: 524800 550.031 -103.404 79.2197 -94.4949 590.987 106.016 87.9932 95.1723 -1141.65 ENERGY: 524800 6322.4112 12213.8197 4997.5333 243.3545 -113587.0936 1228.9883 1.4535 0.0000 35197.9403 -53381.5927 308.3825 -88579.5330 -53199.3274 308.1182 -11940.6991 406.1053 452413.1494 1.5054 -0.2095 SMD 524900 -6.65691 -13.054 1.9348 0 0 -627.327 PRESSURE: 524900 -11852.5 -222.458 199.245 -222.458 -11646.5 -10.0186 216.691 -13.1665 -12837.6 GPRESSURE: 524900 59.3439 -231.893 189.359 -323.584 369.476 46.5147 -111.313 35.6326 -1052.98 PRESSAVG: 524900 514.972 -165.538 125.352 -165.538 499.375 93.5273 135.304 94.3163 -1064 GPRESSAVG: 524900 513.598 -153.12 119.41 -167.599 492.865 94.2995 138.741 99.352 -1063.66 ENERGY: 524900 6335.4932 12257.3658 5062.0023 258.9616 -112918.6719 658.6543 1.9328 0.0000 35043.4713 -53300.7906 307.0291 -88344.2619 -53114.0109 308.8489 -12112.1750 -208.0539 454065.2531 -16.5507 -19.0644 SMD 525000 -6.76681 -12.981 1.85637 0 0 -600.429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 525000 -11519.2 48.6981 287.328 48.6981 -11847.1 -217.306 297.64 -209.174 -12749.6 GPRESSURE: 525000 780.782 -87.2545 215.644 -137.477 306.456 -129.615 124.898 -83.4626 -881.317 PRESSAVG: 525000 548.349 -143.126 216.056 -143.126 406.137 25.68 228.671 28.8372 -971.427 GPRESSAVG: 525000 555.014 -141.138 217.023 -142.622 412.567 15.188 226.775 26.0504 -974.283 TIMING: 525000 CPU: 11974.8, 0.0228581/step Wall: 11974.8, 0.0228581/step, 34.7633 hours remaining, 176.097656 MB of memory 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 6371.7851 12188.9051 4978.6927 239.9309 -113225.3824 941.5542 1.5355 0.0000 35192.9474 -53310.0316 308.3387 -88502.9790 -53127.8877 308.0436 -12038.6340 68.6404 453045.1310 -5.6471 -2.2338 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 -6.76339 -12.918 2.0679 0 0 -674.258 PRESSURE: 525100 -11691.6 -205.993 411.291 -205.993 -11942.9 31.727 423.241 32.9402 -13069.7 GPRESSURE: 525100 566.543 -208.957 274.19 -90.7242 275.421 -74.0895 142.385 60.3282 -985.391 PRESSAVG: 525100 524.846 -139.991 199 -139.991 509.1 6.18317 211.822 11.3005 -979.233 GPRESSAVG: 525100 521.801 -139.922 206.982 -145.052 516.71 21.5101 216.079 4.78293 -980.158 ENERGY: 525100 6333.7643 12154.3192 5001.1815 241.7704 -113180.2512 1002.9713 1.3515 0.0000 35144.1194 -53300.7737 307.9109 -88444.8930 -53121.4136 308.4571 -12234.7489 -47.8093 454183.7188 18.2376 19.4508 SMD 525200 -6.93166 -13.0465 1.68289 0 0 -540.857 PRESSURE: 525200 -11579.6 -1.98898 84.1513 -1.98898 -11569 231.968 102.878 231.533 -13460.7 GPRESSURE: 525200 442.951 17.9923 -43.175 -3.81165 463.062 147.931 -28.0784 185.755 -1226.12 PRESSAVG: 525200 599.047 -117.614 152.975 -117.614 374.795 18.77 172.675 21.8953 -1054.82 GPRESSAVG: 525200 591.524 -119.656 149.391 -115.202 367.532 8.91982 168.602 13.3901 -1049.64 ENERGY: 525200 6404.9296 12130.4448 5013.4924 259.6355 -113415.1478 951.4134 2.4008 0.0000 35254.6642 -53398.1670 308.8794 -88652.8312 -53216.4963 308.4098 -12203.0841 -106.7008 454162.1296 -26.9918 -30.1936 SMD 525300 -7.1582 -13.193 1.26231 0 0 -395.097 PRESSURE: 525300 -11373.9 -480.304 209.96 -480.304 -12480.8 2.69389 227.391 9.19259 -13128.8 GPRESSURE: 525300 666.093 -212.307 244.707 -345.552 182.174 8.44832 242.774 -4.49851 -1049.53 PRESSAVG: 525300 654.588 -43.9384 236.936 -43.9384 496.776 75.5306 256.664 75.2884 -1122.88 GPRESSAVG: 525300 669.048 -50.0277 231.161 -51.0728 500.669 77.9097 261.372 85.7182 -1127.94 ENERGY: 525300 6430.1777 12159.8693 5007.5783 249.3029 -113591.6083 1170.0953 1.6099 0.0000 35147.5939 -53425.3810 307.9414 -88572.9750 -53240.6317 308.6247 -12327.8335 -67.0860 453761.3784 9.4945 13.9266 SMD 525400 -7.11414 -12.995 1.48994 0 0 -474.52 PRESSURE: 525400 -11390.5 -162.274 81.4713 -162.274 -11932.8 -391.616 99.6307 -396.059 -12947.9 GPRESSURE: 525400 789.044 -40.028 -165.889 -44.6067 677.822 -163.681 165.36 -273.646 -811.339 PRESSAVG: 525400 620.9 -74.3559 133.07 -74.3559 432.778 90.1768 147.858 90.4984 -1035.69 GPRESSAVG: 525400 618.048 -73.3383 143.685 -65.8314 433.405 89.5021 138.908 92.8856 -1030.74 ENERGY: 525400 6382.9289 12092.5930 4951.0167 258.3439 -113516.8177 1207.4856 1.8817 0.0000 35142.4708 -53480.0972 307.8965 -88622.5680 -53300.9680 308.7490 -12090.4024 218.5091 455377.8865 5.9949 6.9042 SMD 525500 -7.0072 -13.394 1.11437 0 0 -344.398 PRESSURE: 525500 -11806.6 23.2747 633.57 23.2747 -12466.2 -283.713 656.096 -301.828 -13224.1 GPRESSURE: 525500 550.882 -265.212 538.11 -39.4085 272.904 -19.512 482.834 -394.581 -1088.92 PRESSAVG: 525500 565.974 -168.275 180.356 -168.275 409.366 122.809 197.772 114.962 -970.742 GPRESSAVG: 525500 559.302 -171.58 169.009 -172.601 408.95 120.454 204.114 121.16 -973.397 ENERGY: 525500 6429.2016 12090.3886 5047.8631 261.0123 -113617.9002 1150.6737 2.3881 0.0000 35101.6319 -53534.7408 307.5387 -88636.3727 -53351.0451 308.2171 -12498.9797 -88.3769 455265.1010 1.5327 -1.7149 SMD 525600 -6.81046 -13.1201 1.11191 0 0 -343.889 PRESSURE: 525600 -12079.3 -129.768 162.488 -129.768 -11529 -83.8797 193.912 -100.601 -12198.5 GPRESSURE: 525600 891.397 -25.6895 46.2414 -25.7944 889.808 39.9104 130.585 102.653 -189.441 PRESSAVG: 525600 433.75 -62.8628 166.612 -62.8628 516.126 -9.92088 190.501 -21.2528 -966.486 GPRESSAVG: 525600 435.801 -64.2387 167.682 -58.0233 511.707 -3.26364 183.352 -32.7943 -968.666 ENERGY: 525600 6334.8371 12136.0376 4999.3965 254.4008 -113694.3238 1431.4128 4.7010 0.0000 34997.9515 -53535.5866 306.6303 -88533.5381 -53354.6457 307.6533 -11935.6159 530.5882 454159.4918 -5.5366 -7.0526 SMD 525700 -6.85281 -12.7695 1.46873 0 0 -468.194 PRESSURE: 525700 -11724.3 -223.059 -47.8425 -223.059 -11909.6 -55.6446 -30.5456 -53.1767 -13520.3 GPRESSURE: 525700 695.334 -114.28 -1.82443 -118.437 430.219 128.324 -90.0893 243.463 -1505.72 PRESSAVG: 525700 550.931 -85.4952 58.0028 -85.4952 556.404 -20.9244 80.966 -26.8772 -1020.02 GPRESSAVG: 525700 551.439 -84.0728 61.7599 -83.4748 547.763 -29.2836 98.4672 -21.0754 -1017.66 ENERGY: 525700 6302.6193 12187.9103 5003.1278 251.3308 -113531.7250 1221.7705 3.0178 0.0000 35124.2220 -53437.7265 307.7366 -88561.9485 -53248.7505 308.5330 -12384.7421 -126.7206 454064.7875 29.1046 27.1818 SMD 525800 -6.83384 -13.1435 1.27237 0 0 -400.328 PRESSURE: 525800 -11939.3 -12.0953 -173.33 -12.0953 -11939.3 -319.296 -159.135 -319.623 -13351.1 GPRESSURE: 525800 337.907 49.2701 -67.6965 -79.4228 479.092 -166.508 12.5099 -159.591 -1294.2 PRESSAVG: 525800 528.189 -22.858 108.972 -22.858 579.789 41.9767 126.425 38.8654 -1121.84 GPRESSAVG: 525800 530.633 -13.1953 112.313 -27.8759 585.129 47.1419 122.912 38.0663 -1127.07 ENERGY: 525800 6379.7884 12128.6395 4996.2484 252.5130 -113595.0126 1233.3886 1.8481 0.0000 35149.1141 -53453.4726 307.9547 -88602.5867 -53268.8932 307.8219 -12409.9066 -159.0669 454027.1693 -4.6205 -3.7707 SMD 525900 -6.69842 -12.8958 1.71939 0 0 -555.968 PRESSURE: 525900 -11642.2 -85.9326 -60.4059 -85.9326 -11681.2 -115.901 -58.7924 -122.472 -13316.8 GPRESSURE: 525900 358.156 -72.7989 41.1144 -89.0085 407.152 46.3435 -51.706 -34.453 -1346.47 PRESSAVG: 525900 456.415 -78.1585 123.445 -78.1585 468.012 -38.7077 128.107 -38.5316 -916.452 GPRESSAVG: 525900 456.91 -82.8777 120.482 -80.6643 474.635 -25.8923 126.778 -33.5666 -917.066 ENERGY: 525900 6323.4459 12162.1469 5021.4298 257.7633 -113514.3966 1104.1763 1.0705 0.0000 35116.8314 -53527.5325 307.6718 -88644.3639 -53340.8561 308.9057 -12213.4192 -193.7200 453973.1322 2.6585 4.8264 SMD 526000 -6.88409 -13.0199 1.57673 0 0 -506.755 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 526000 -11349 -22.6115 21.9275 -22.6115 -11889 140.451 21.6501 125.326 -12312.7 GPRESSURE: 526000 700.029 -116.994 195.775 -15.2434 447.23 235.615 -60.3862 70.5259 -273.057 PRESSAVG: 526000 601.9 -49.7161 139.068 -49.7161 483.517 132.697 144.302 118.463 -1084.3 GPRESSAVG: 526000 600.501 -49.7417 145.473 -49.5468 483.737 120.068 140.62 118.039 -1074.39 TIMING: 526000 CPU: 11997.5, 0.022707/step Wall: 11997.5, 0.022707/step, 34.5273 hours remaining, 176.097656 MB of memory 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 6417.3287 12120.6288 5031.5434 231.0372 -113991.6833 1452.7238 1.8332 0.0000 35207.4844 -53529.1038 308.4661 -88736.5882 -53349.6241 308.9016 -11850.2206 291.4008 452136.6282 0.3723 3.2811 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 -6.9766 -13.0615 1.72188 0 0 -557.527 PRESSURE: 526100 -11626.3 -1.62541 -341.898 -1.62541 -11407.5 251.983 -335.137 252.87 -12880 GPRESSURE: 526100 857.965 167.453 57.2762 362.177 824.807 405.905 -224.205 349.134 -830.443 PRESSAVG: 526100 478.344 2.66316 46.8269 2.66316 611.605 123.472 52.8904 113.517 -1075.28 GPRESSAVG: 526100 480.394 -5.41953 41.862 13.6053 606.571 122.798 49.9163 104.704 -1070.55 ENERGY: 526100 6477.8092 12228.0429 5050.2682 266.9041 -113533.4512 1051.7811 1.6335 0.0000 34949.5065 -53507.5056 306.2058 -88457.0121 -53331.8239 308.3375 -11971.2732 284.1099 452854.5157 4.8882 5.4732 SMD 526200 -6.88634 -13.0739 1.88733 0 0 -615.351 PRESSURE: 526200 -11455.3 -227.619 -1.90138 -227.619 -11678.8 181.883 7.87444 180.91 -12884.4 GPRESSURE: 526200 661.417 -193.983 109.359 170.367 525.834 114.764 28.6861 293.538 -864.611 PRESSAVG: 526200 449.243 -58.9963 125.223 -58.9963 549.436 141.217 133.398 141.458 -1022.56 GPRESSAVG: 526200 447.781 -51.8648 110.666 -59.9636 549.177 142.874 140.432 142.056 -1027.26 ENERGY: 526200 6344.1250 12132.8176 4960.5807 263.3969 -113470.9562 981.1298 1.8711 0.0000 35215.5756 -53571.4596 308.5370 -88787.0353 -53382.5344 308.2268 -12006.1767 107.5469 453518.4347 -7.9594 -10.1015 SMD 526300 -7.09971 -13.1761 1.67679 0 0 -542.556 PRESSURE: 526300 -11732.6 -362.282 174.669 -362.282 -12378.3 99.6825 182.512 104.297 -13497.1 GPRESSURE: 526300 526.176 -149.957 213.529 -333.496 97.864 -32.477 156.855 66.2941 -1094.93 PRESSAVG: 526300 539.905 -24.5594 72.6844 -24.5594 465.456 69.4219 83.7777 70.5616 -1013.94 GPRESSAVG: 526300 546.211 -13.7366 77.7691 -28.1521 466.169 78.1488 82.1626 70.5615 -1022.65 ENERGY: 526300 6434.8058 12071.3603 5039.5953 231.6820 -113624.4487 1123.8117 1.9516 0.0000 35187.2723 -53533.9697 308.2890 -88721.2420 -53356.4125 307.8342 -12535.9782 -156.9649 454180.3358 -2.8585 -3.4219 SMD 526400 -7.0188 -13.248 1.31311 0 0 -416.566 PRESSURE: 526400 -12273.2 -411.678 341.751 -411.678 -12605.6 99.029 358.903 98.8405 -13169.3 GPRESSURE: 526400 294.368 -304.354 255.046 -208.87 145.415 118.836 257.532 35.3184 -990.212 PRESSAVG: 526400 480.29 17.5755 55.8032 17.5755 520.07 106.155 69.5519 106.671 -1028.83 GPRESSAVG: 526400 482.62 4.09048 52.5538 22.8645 517.836 101.781 59.7246 103.757 -1024.05 ENERGY: 526400 6332.1528 12183.9371 4974.9076 238.7317 -113570.7853 1092.2415 3.6703 0.0000 35247.6799 -53497.4645 308.8182 -88745.1444 -53305.4740 308.6068 -12682.6910 -183.4763 454041.8481 -9.4906 -7.8659 SMD 526500 -6.91215 -13.2582 1.01305 0 0 -312.673 PRESSURE: 526500 -11559.2 -594.699 638.598 -594.699 -11651.8 198.082 650.327 198.348 -13152.3 GPRESSURE: 526500 795.353 -366.148 392.065 -178.08 801.789 -10.684 555.177 152.103 -891.258 PRESSAVG: 526500 516.075 -137.08 66.7454 -137.08 596.274 119.941 77.9802 121.324 -1182.44 GPRESSAVG: 526500 512.248 -129.981 76.5882 -138.112 591.197 103.427 90.2609 137.746 -1179.73 ENERGY: 526500 6231.6157 12254.3504 4997.0266 246.0998 -113807.2702 1371.6939 3.1882 0.0000 35210.4482 -53492.8474 308.4920 -88703.2956 -53307.6582 308.7473 -12121.0920 235.2946 453495.1642 -23.3633 -25.4290 SMD 526600 -7.15653 -13.1415 1.15257 0 0 -361.489 PRESSURE: 526600 -10958.9 -277.255 417.65 -277.255 -11530.2 59.368 428.507 60.4141 -13057.5 GPRESSURE: 526600 1191.64 -90.5665 387.614 -224.291 968.544 -36.1286 205.015 -151.62 -951.103 PRESSAVG: 526600 476.93 -44.4348 63.6635 -44.4348 610.273 98.6749 73.1496 100.551 -1099.28 GPRESSAVG: 526600 471.48 -36.2734 58.8444 -40.6876 618.107 111.533 75.4747 86.4275 -1103.14 ENERGY: 526600 6404.1643 12229.8922 5042.3052 250.5723 -113450.3586 1149.3443 2.8858 0.0000 34868.9979 -53502.1967 305.5005 -88371.1945 -53317.9255 307.2606 -11848.8639 403.0259 454314.1719 -4.0244 -4.5174 SMD 526700 -7.22546 -13.1464 1.00095 0 0 -309.165 PRESSURE: 526700 -11830.1 -167.806 -66.8077 -167.806 -11937.1 -233.819 -55.4226 -229.865 -13743.7 GPRESSURE: 526700 410.442 -126.247 209.58 -104.907 517.358 -386.418 -29.6433 -107.82 -1633.36 PRESSAVG: 526700 543.617 10.7358 83.6858 10.7358 741.494 18.5798 95.8303 19.8057 -1237.97 GPRESSAVG: 526700 551.997 -7.95506 91.8972 7.44512 743.57 26.5186 85.9425 18.3434 -1235.28 ENERGY: 526700 6430.1232 12203.3152 5032.7570 242.3729 -113634.7563 1187.6567 2.9719 0.0000 35162.6592 -53372.9002 308.0734 -88535.5594 -53188.6885 307.9838 -12503.6115 -235.1879 454409.7118 15.7127 20.0955 SMD 526800 -6.96667 -13.2276 1.66781 0 0 -541.176 PRESSURE: 526800 -11027.4 -282.014 266.3 -282.014 -11767.2 445.679 281.906 445.525 -13127.7 GPRESSURE: 526800 785.364 -42.9798 177.173 -220.305 296.27 177.653 152.785 194.66 -1469.36 PRESSAVG: 526800 533.502 -72.8734 51.211 -72.8734 655.574 144.709 66.0127 145.95 -1164.24 GPRESSAVG: 526800 534.619 -70.1331 50.3966 -72.4565 651.208 139.107 66.2185 147.49 -1163.91 ENERGY: 526800 6471.7495 12211.9148 5016.0722 245.6715 -113233.6508 1098.1049 3.1367 0.0000 34931.4408 -53255.5604 306.0476 -88187.0012 -53074.7047 307.7976 -11974.0838 -129.2415 455248.0416 8.2788 7.3051 SMD 526900 -7.23822 -13.5101 1.72056 0 0 -559.847 PRESSURE: 526900 -11295.9 -576.626 336.677 -576.626 -11947.8 71.7209 354.13 72.5441 -13614.3 GPRESSURE: 526900 1015.01 -246.855 100.123 -356.716 773.762 82.4263 286.453 12.8412 -1380.34 PRESSAVG: 526900 576.712 -11.003 94.2059 -11.003 594.86 135.085 111.061 136.435 -1208 GPRESSAVG: 526900 577.348 -4.83585 92.4599 -13.6222 601.75 130.257 110.528 132.687 -1210.67 ENERGY: 526900 6394.7606 12059.5828 4944.4026 259.2556 -113428.7994 1134.8280 4.2598 0.0000 35343.0035 -53288.7063 309.6534 -88631.7099 -53101.6170 308.8532 -12285.9958 136.1425 453719.8415 -12.1413 -10.5234 SMD 527000 -6.92897 -13.3397 1.50671 0 0 -485.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 527000 -11893.8 -556.727 133.83 -556.727 -12162 21.9148 157.609 19.2359 -13479.3 GPRESSURE: 527000 402.161 -97.5825 154.92 -56.04 616.682 128.433 169.371 -49.8782 -1426.53 PRESSAVG: 527000 561.244 -125.966 188.995 -125.966 676.497 28.1882 204.047 30.8057 -1275.62 GPRESSAVG: 527000 555.777 -127.088 195.08 -119.859 676.198 21.314 208.039 31.1621 -1276.73 TIMING: 527000 CPU: 12020.2, 0.0227517/step Wall: 12020.2, 0.0227517/step, 34.5889 hours remaining, 176.097656 MB of memory 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 6403.6413 12130.2441 5046.7806 255.0416 -113369.0014 1136.0287 4.4296 0.0000 35077.9371 -53314.8985 307.3311 -88392.8356 -53127.5617 308.8940 -12511.7002 -135.8953 455375.9953 -12.6275 -14.9197 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 -7.19111 -13.181 1.39819 0 0 -448.554 PRESSURE: 527100 -11137.9 -50.4835 -43.583 -50.4835 -11176.9 -13.4555 -36.2543 -7.38525 -13488.5 GPRESSURE: 527100 1080.54 17.3871 -9.65529 -13.9491 1308.67 -117.104 67.3206 8.42629 -1121.66 PRESSAVG: 527100 583.949 -61.9988 109.781 -61.9988 604.282 -31.0558 126.072 -26.9936 -1227.03 GPRESSAVG: 527100 588.835 -59.273 103.672 -71.7559 600.558 -23.7056 122.56 -23.1175 -1226.72 ENERGY: 527100 6432.8065 12171.8760 4921.0088 247.0373 -113598.8998 1431.1319 3.5034 0.0000 35038.5959 -53352.9401 306.9864 -88391.5360 -53165.9316 309.1311 -11934.4113 422.5150 455310.6848 -12.9337 -12.4410 SMD 527200 -6.9504 -13.1932 1.09923 0 0 -345.045 PRESSURE: 527200 -12313.8 57.2236 3.28659 57.2236 -12305.5 -61.3142 10.8311 -70.0785 -13806.7 GPRESSURE: 527200 4.28833 2.50717 10.9763 64.321 188.233 -69.3634 11.0563 -255.497 -1588.93 PRESSAVG: 527200 593.404 -3.71064 159.983 -3.71064 651.546 -40.1005 167.906 -41.2069 -1172.42 GPRESSAVG: 527200 591.697 -2.70153 162.679 -11.497 648.937 -38.6798 174.03 -36.659 -1165.21 ENERGY: 527200 6435.2683 12179.4030 4964.7058 215.7204 -113363.7767 1029.6822 1.6034 0.0000 35227.9789 -53309.4147 308.6456 -88537.3936 -53127.6756 308.6792 -12808.6405 -465.4689 456378.7070 24.1750 25.1419 SMD 527300 -6.96319 -13.3269 1.12189 0 0 -353.263 PRESSURE: 527300 -11501 -73.1903 89.6881 -73.1903 -11979.5 -123.375 104.473 -146.498 -13299.3 GPRESSURE: 527300 687.16 -299.154 132.457 -131.254 446.643 -89.2654 68.0693 -40.5594 -994.871 PRESSAVG: 527300 651.392 -107.256 108.395 -107.256 493.126 7.42121 118.268 -6.86526 -1131.96 GPRESSAVG: 527300 645.929 -110.634 101.735 -101.883 496.111 3.70812 121.26 -9.38933 -1140.94 ENERGY: 527300 6379.9278 12163.2722 4961.1703 226.7920 -113205.5749 1096.5673 2.4251 0.0000 35086.0479 -53289.3722 307.4021 -88375.4202 -53102.2232 308.4409 -12259.9421 46.3106 456249.6565 4.1866 0.3673 SMD 527400 -6.89423 -12.991 1.26196 0 0 -402.269 PRESSURE: 527400 -11735.3 -118.964 347.346 -118.964 -11905.5 -441.945 352.067 -464.243 -13142.9 GPRESSURE: 527400 547.977 -301.164 204.479 -212.123 822.408 -278.743 295.33 -285.116 -719.855 PRESSAVG: 527400 562.58 -34.2959 184.721 -34.2959 635.491 -148.282 192.856 -169.689 -1179.2 GPRESSAVG: 527400 563.013 -38.3193 182.2 -33.4026 639.405 -148.394 187.768 -180.062 -1181.53 ENERGY: 527400 6450.7518 12093.4402 5081.0286 249.2252 -113201.3692 1069.0567 3.5547 0.0000 35050.6520 -53203.6599 307.0920 -88254.3120 -53018.5932 308.2517 -12261.2103 216.8433 455501.6675 6.2911 6.9628 SMD 527500 -7.22746 -13.3363 1.02907 0 0 -321.713 PRESSURE: 527500 -12500.6 79.776 308.035 79.776 -12088.7 -324.511 316.541 -348.883 -13483.6 GPRESSURE: 527500 156.518 -29.556 334.404 -203.023 213.052 -3.0193 359.828 -320.897 -1144.68 PRESSAVG: 527500 581.103 -71.6189 171.553 -71.6189 568.886 -8.46854 179.214 -32.273 -1172.08 GPRESSAVG: 527500 582.491 -58.4374 179.061 -66.7409 566.882 -0.00953612 182.399 -22.9858 -1173.1 ENERGY: 527500 6425.8546 12173.7531 5001.5065 246.9143 -113261.1866 1060.9146 3.9730 0.0000 35140.3334 -53207.9371 307.8777 -88348.2705 -53027.9384 308.1783 -12690.9756 -258.3712 455321.6862 -7.3644 -7.9077 SMD 527600 -6.92958 -13.2922 1.04249 0 0 -326.72 PRESSURE: 527600 -11082.4 -91.54 537.983 -91.54 -11631.3 -43.5219 558.076 -71.2379 -13274.3 GPRESSURE: 527600 1253.19 -155.856 515.394 -153.702 697.088 54.8882 323.234 -106.742 -1132.16 PRESSAVG: 527600 672.707 -152.175 184.827 -152.175 545.561 -3.89758 197.031 -28.4048 -1196.82 GPRESSAVG: 527600 673.469 -161.349 189.536 -149.528 541.672 -9.28972 182.975 -27.3475 -1196.65 ENERGY: 527600 6376.5157 12312.5631 4993.8265 250.2043 -113549.7254 1157.6026 4.8398 0.0000 35240.7319 -53213.4414 308.7574 -88454.1733 -53030.1042 308.6906 -11996.0073 272.7044 455063.5847 7.1498 6.1651 SMD 527700 -7.35245 -13.3848 1.24853 0 0 -398.645 PRESSURE: 527700 -12042.5 -429.125 148.62 -429.125 -11436.3 -183.727 157.119 -193.423 -13077.7 GPRESSURE: 527700 330.99 -349.817 78.6172 -362.135 687.764 -132.82 49.4438 -90.4367 -1041.03 PRESSAVG: 527700 662.983 -168.086 157.178 -168.086 575.879 -25.9962 170.639 -40.1784 -1240.21 GPRESSAVG: 527700 660.822 -155.952 163.572 -179.846 578.187 -31.5177 169.075 -40.7755 -1244.99 ENERGY: 527700 6373.0337 12174.3642 4994.0840 237.2310 -113317.2466 1219.7992 4.8100 0.0000 35007.7772 -53306.1473 306.7164 -88313.9245 -53120.7919 309.1157 -12185.5041 -7.4268 455055.5581 -0.4489 -1.9949 SMD 527800 -7.56954 -13.3082 1.34464 0 0 -432.381 PRESSURE: 527800 -10924.6 -254.076 250.471 -254.076 -11015.1 -20.0947 254.415 -24.3608 -12907.5 GPRESSURE: 527800 973.366 -276.116 179.796 -284.583 1131.32 199.235 337.095 102.781 -725.652 PRESSAVG: 527800 488.244 -149.411 188.945 -149.411 575.605 89.4217 195.405 81.5357 -1095.28 GPRESSAVG: 527800 490.913 -162.338 169.766 -141.326 577.042 97.0445 210.373 85.1566 -1089.52 ENERGY: 527800 6284.4892 12082.2052 5040.4340 221.4824 -113354.6325 1092.9672 4.9625 0.0000 35239.7090 -53388.3830 308.7484 -88628.0920 -53199.0869 307.7505 -11615.7580 459.6767 455004.4661 -10.4757 -7.1900 SMD 527900 -7.21385 -13.3714 1.40522 0 0 -453.775 PRESSURE: 527900 -11710.4 190.856 227.192 190.856 -11665.9 168.698 240.429 162.452 -13197.5 GPRESSURE: 527900 123.612 200.791 340.196 145.546 535.222 207.606 176.392 42.0877 -1121.05 PRESSAVG: 527900 560.069 -43.091 114.811 -43.091 647.608 86.1039 123.564 80.8221 -1238.05 GPRESSAVG: 527900 552.359 -34.3873 128.396 -46.9589 649.308 97.6117 115.784 71.0847 -1227.69 ENERGY: 527900 6288.2846 12158.1353 5007.4289 239.1454 -113159.5389 952.2343 6.5823 0.0000 35083.6178 -53424.1103 307.3808 -88507.7280 -53234.4401 307.7325 -12191.2729 -154.0709 456830.9107 -10.1256 -8.6737 SMD 528000 -7.57725 -13.2621 1.22001 0 0 -389.779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 528000 -11686.7 274.61 -83.313 274.61 -11955.7 106.308 -70.8862 97.5196 -14118.8 GPRESSURE: 528000 444.245 -95.7704 -90.5088 -4.32615 356.16 70.0958 -71.2261 172.76 -1756.61 PRESSAVG: 528000 634.399 -15.6538 76.486 -15.6538 641.719 226.557 93.6295 216.44 -1308.22 GPRESSAVG: 528000 637.966 -23.3915 77.4928 -16.4183 649.087 204.605 91.8846 222.569 -1313.85 TIMING: 528000 CPU: 12043, 0.0227675/step Wall: 12043, 0.0227675/step, 34.6066 hours remaining, 176.097656 MB of memory 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 6352.3883 12113.3997 4963.9651 250.7674 -113165.1198 863.2531 4.4115 0.0000 35170.2870 -53446.6476 308.1402 -88616.9346 -53250.5454 307.3897 -12587.0884 -318.7349 456062.0728 -10.7016 -8.9315 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 -7.05909 -13.4182 1.26867 0 0 -407.031 PRESSURE: 528100 -11225.9 17.9388 -4.10154 17.9388 -11205 158.376 23.0418 131.486 -13048.9 GPRESSURE: 528100 1109.58 -37.5112 -75.9677 65.9375 925.748 73.3567 -2.8597 161.896 -791.965 PRESSAVG: 528100 534.372 -59.226 29.0672 -59.226 679.394 136.422 45.623 123.21 -1173.28 GPRESSAVG: 528100 543.125 -58.4949 19.1949 -59.8766 665.034 145.222 47.7791 125.24 -1168.19 ENERGY: 528100 6329.5592 12197.6560 4975.6644 225.1622 -113335.7352 1176.7157 4.7727 0.0000 34999.6351 -53426.5699 306.6450 -88426.2051 -53243.3436 307.6830 -11826.6044 414.4542 455279.6973 13.4938 13.3218 SMD 528200 -7.36738 -13.4882 0.922987 0 0 -287.291 PRESSURE: 528200 -12144.6 -66.8767 38.8157 -66.8767 -12129.4 83.753 54.0115 63.5671 -13358.3 GPRESSURE: 528200 70.2918 -120.14 110.456 -92.4135 410.97 -59.6518 95.9308 -112.343 -1116.46 PRESSAVG: 528200 574.98 -32.3759 -48.2101 -32.3759 642.607 27.7747 -33.3278 5.72796 -1288.01 GPRESSAVG: 528200 565.658 -30.0187 -41.5041 -32.1854 638.513 31.7344 -27.0614 8.77007 -1288.53 ENERGY: 528200 6270.7518 12270.4933 4989.1989 246.5715 -113409.6287 1082.6365 4.1457 0.0000 35162.8797 -53382.9513 308.0753 -88545.8310 -53194.4950 308.4392 -12544.1080 -211.7319 455165.1382 -23.4729 -28.1191 LDB: ============= START OF LOAD BALANCING ============== 12056.3 LDB: ============== END OF LOAD BALANCING =============== 12056.3 SMD 528300 -7.38319 -13.29 1.11842 0 0 -355.531 PRESSURE: 528300 -11813.6 2.26824 100.23 2.26824 -12576 392.204 123.296 372.888 -13550.9 GPRESSURE: 528300 582.429 -17.513 49.3704 -138.377 -71.96 182.795 287.562 38.035 -1216.84 PRESSAVG: 528300 495.379 -109.2 34.3791 -109.2 639.814 121.013 55.7005 98.6255 -1074.77 GPRESSAVG: 528300 502.352 -102.206 40.9568 -111.926 647.128 114.259 50.0404 91.5477 -1081.73 ENERGY: 528300 6297.2588 12224.8415 5029.1383 254.7358 -113354.7101 1112.8694 5.0336 0.0000 35004.1532 -53426.6794 306.6846 -88430.8327 -53236.3171 308.3559 -12646.8188 -235.4560 456178.9832 20.1416 22.5823 LDB: ============= START OF LOAD BALANCING ============== 12058.6 LDB: TIME 12058.6 LOAD: AVG 1.56477 MAX 1.62154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28508 LDB: TIME 12058.6 LOAD: AVG 1.56477 MAX 1.62154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28508 LDB: ============== END OF LOAD BALANCING =============== 12058.6 SMD 528400 -7.50161 -13.2955 1.02898 0 0 -324.807 PRESSURE: 528400 -11728.2 -451.326 134.443 -451.326 -11217 490.242 152.177 481.719 -13980.3 GPRESSURE: 528400 413.108 -333.796 31.6209 -287.341 757.237 391.424 77.6965 114.345 -1644.38 PRESSAVG: 528400 551.934 -89.3421 103.604 -89.3421 626.212 59.226 127.659 43.0797 -1080.79 GPRESSAVG: 528400 550.998 -92.6704 102.196 -89.8004 614.791 50.3483 122.34 41.5038 -1073.05 ENERGY: 528400 6270.2700 12196.9995 5025.6847 242.0911 -113545.3986 1227.8145 2.5300 0.0000 35152.5335 -53427.4755 307.9846 -88580.0090 -53239.7824 307.9286 -12308.5066 -158.0108 456856.6005 32.4522 30.9127 SMD 528500 -7.66793 -13.4179 1.26621 0 0 -407.567 PRESSURE: 528500 -10926.1 -40.4386 95.0962 -40.4386 -10604.3 549.481 107.742 535.642 -12740.7 GPRESSURE: 528500 1037.13 -6.65328 -62.9273 -23.6257 1147.27 424.763 -5.06146 243.606 -752.025 PRESSAVG: 528500 623.918 -116.663 169.251 -116.663 520.823 109.359 183.381 99.3428 -1186.08 GPRESSAVG: 528500 618.787 -120.056 161.829 -109.558 523.645 121.639 183.53 109.844 -1187.83 ENERGY: 528500 6328.8210 12156.2667 4993.4818 234.8654 -113614.7895 1445.0819 3.4124 0.0000 35122.8372 -53330.0231 307.7245 -88452.8603 -53149.9175 308.2104 -11423.7126 477.4606 456340.9622 -13.7808 -15.1320 SMD 528600 -7.4416 -13.0002 1.52008 0 0 -496.108 PRESSURE: 528600 -11617.9 -19.8545 377.484 -19.8545 -11278.9 48.8887 384.095 34.2816 -13515.2 GPRESSURE: 528600 737.676 7.85728 258.805 165.536 703.984 -12.362 153.622 -20.0622 -1328.1 PRESSAVG: 528600 654.442 -32.3624 185.654 -32.3624 564.716 77.0029 199.433 60.3158 -1302.94 GPRESSAVG: 528600 660.581 -26.8792 182.953 -33.7095 582.542 78.7002 203.023 58.5665 -1301 ENERGY: 528600 6441.4978 12156.3028 4940.4067 243.2672 -113828.5503 1341.8879 3.5868 0.0000 35405.3622 -53296.2390 310.1998 -88701.6012 -53112.0107 308.5333 -12137.3630 37.8529 456154.5635 -27.9286 -19.2911 SMD 528700 -7.50534 -13.3734 1.44878 0 0 -471.685 PRESSURE: 528700 -12057.7 97.3978 125.282 97.3978 -11126.4 77.6231 136.042 59.7181 -13198.4 GPRESSURE: 528700 250.632 203.94 116.411 -87.5284 729.947 -85.8359 1.07286 -10.1925 -1267.59 PRESSAVG: 528700 612.135 -78.4875 192.393 -78.4875 661.561 63.3677 200.439 48.0872 -1305.79 GPRESSAVG: 528700 612.65 -83.084 197.03 -64.8524 647.346 62.5922 197.418 39.5618 -1303.39 ENERGY: 528700 6346.5498 12311.5520 4999.8985 250.1871 -113273.2877 914.6269 3.6289 0.0000 35115.6012 -53331.2432 307.6611 -88446.8445 -53152.2977 309.5031 -12127.5272 -95.6708 456801.2474 -10.6989 -14.4641 SMD 528800 -7.4992 -13.2514 1.54376 0 0 -505.028 PRESSURE: 528800 -11453.8 -272.741 438.704 -272.741 -11192.2 81.0778 450.638 57.6578 -13285.5 GPRESSURE: 528800 986.118 -334.005 308.389 -171.823 1063 87.887 185.456 128.369 -990.668 PRESSAVG: 528800 576.234 -13.4205 134.157 -13.4205 599.617 -13.5261 149.264 -38.4305 -1184.64 GPRESSAVG: 528800 570.791 -10.1899 130.589 -34.225 611.959 -14.0707 155.712 -31.9871 -1191.09 ENERGY: 528800 6317.3688 12254.4908 4944.3171 223.6596 -113939.8704 1569.3946 4.6484 0.0000 35211.1442 -53414.8469 308.4981 -88625.9910 -53234.0697 308.6095 -11977.1484 352.8157 455489.9522 -2.9312 -2.7789 SMD 528900 -7.50132 -12.7346 1.65816 0 0 -545.118 PRESSURE: 528900 -11556 128.298 179.974 128.298 -11407.9 411.884 189.618 391.184 -13516.3 GPRESSURE: 528900 426.245 79.426 147.163 -66.7092 479.306 243.623 4.79925 281.426 -1421.31 PRESSAVG: 528900 695.262 -1.70238 100.651 -1.70238 626.339 24.2035 112.347 0.241458 -1283.8 GPRESSAVG: 528900 692.237 -11.1186 105.279 0.933571 623.828 21.2939 105.516 -1.33035 -1281.9 ENERGY: 528900 6317.6448 12243.1080 5024.7294 240.5681 -113193.8718 1068.6228 4.0442 0.0000 34871.4716 -53423.6830 305.5221 -88295.1546 -53237.6874 307.4287 -12160.0566 -171.9207 457560.7541 12.6019 11.3893 SMD 529000 -7.23742 -13.1082 1.31266 0 0 -425.441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 529000 -11407.9 366.919 251.083 366.919 -12200.8 154.527 262.032 132.467 -13895.4 GPRESSURE: 529000 727.348 74.997 171.154 138.67 235.514 190.891 185.469 118.675 -1644.97 PRESSAVG: 529000 619.241 0.773265 87.786 0.773265 446.978 34.9902 98.1482 14.7186 -1213.28 GPRESSAVG: 529000 626.731 -8.86177 86.1935 9.12034 452.365 41.4964 104.301 15.7763 -1208.5 TIMING: 529000 CPU: 12065.9, 0.0228774/step Wall: 12065.9, 0.0228774/step, 34.7673 hours remaining, 176.097656 MB of memory 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 6462.1516 12166.3143 4971.5718 240.5696 -113445.8408 1056.5635 4.5881 0.0000 35178.9654 -53365.1165 308.2162 -88544.0819 -53180.1349 307.5939 -12501.3597 -227.3710 455497.3489 -49.0202 -43.1357 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 -7.21676 -13.1974 1.6343 0 0 -537.524 PRESSURE: 529100 -10907.8 135.398 148 135.398 -11437.7 -19.3683 152.429 -34.8764 -12940.8 GPRESSURE: 529100 941.194 50.4202 88.5689 115.409 1024.51 39.5593 111.069 -38.0165 -653.878 PRESSAVG: 529100 542.879 15.0109 67.9135 15.0109 605.928 7.65536 76.1843 -11.0871 -1203.75 GPRESSAVG: 529100 540.856 34.5906 72.1067 5.77357 597.128 -0.262441 73.8976 -14.2917 -1206.03 ENERGY: 529100 6313.2533 12300.0535 5065.3239 258.2356 -113649.3409 1346.6869 4.6192 0.0000 34992.4338 -53368.7347 306.5819 -88361.1685 -53189.1714 308.2230 -11762.0727 437.2741 455346.0579 -18.3129 -22.6807 SMD 529200 -7.15542 -13.3426 1.57855 0 0 -518.503 PRESSURE: 529200 -11958.3 413.474 282.139 413.474 -12574.3 -16.2302 283.324 -41.8483 -14103.8 GPRESSURE: 529200 -120.687 217.351 220.46 94.291 -21.6796 51.104 70.1209 -41.8174 -1855.89 PRESSAVG: 529200 647.519 -36.6475 92.2687 -36.6475 499.192 21.7186 93.1433 1.02182 -1097.31 GPRESSAVG: 529200 631.514 -51.7267 91.6034 -28.7264 510.87 27.3687 88.9118 -0.0584667 -1095.83 ENERGY: 529200 6421.0590 12139.0469 5056.3107 269.2058 -113093.0970 963.1740 2.8460 0.0000 34912.6792 -53328.7755 305.8832 -88241.4547 -53145.4585 307.6041 -12878.7907 -666.0851 456268.9586 16.4672 15.5167 SMD 529300 -7.18542 -13.0891 1.62956 0 0 -536.573 PRESSURE: 529300 -11084.6 211.019 202.368 211.019 -11582 -348.586 193.302 -354.703 -13156.2 GPRESSURE: 529300 743.926 143.399 200.815 60.7162 785.869 -250.59 30.4394 -234.561 -1114.39 PRESSAVG: 529300 625.159 73.529 158.732 73.529 609.897 -12.1961 155.061 -31.3604 -1237.33 GPRESSAVG: 529300 638.812 78.625 165.817 59.0433 600.659 -4.77142 155.235 -30.1875 -1236.01 ENERGY: 529300 6293.8907 12158.2902 5012.5663 252.2897 -113479.0069 1286.5132 2.4786 0.0000 35052.6331 -53420.3450 307.1094 -88472.9781 -53225.7637 307.0186 -11940.9398 138.4695 455928.3374 -0.7563 1.1528 SMD 529400 -7.28866 -13.3755 1.23104 0 0 -398.477 PRESSURE: 529400 -11895.9 117.186 38.6047 117.186 -11790.1 -382.864 42.751 -395.4 -13106.1 GPRESSURE: 529400 175.213 -12.1849 89.1415 202.565 448.654 -121.75 -76.5663 -232.475 -980.333 PRESSAVG: 529400 468.192 -0.509693 152.678 -0.509693 545.726 -57.1028 151.205 -66.5054 -1076.51 GPRESSAVG: 529400 472.208 1.16776 148.045 12.597 540.894 -66.2225 155.233 -52.0376 -1083.93 ENERGY: 529400 6284.5791 12146.3654 5000.2234 258.3706 -113312.2111 1120.3369 3.0669 0.0000 35123.1793 -53376.0893 307.7275 -88499.2686 -53194.4801 307.6822 -12264.0518 -118.8221 455975.3032 -20.8622 -23.6081 SMD 529500 -7.21419 -13.2159 1.79344 0 0 -594.198 PRESSURE: 529500 -12432.1 390.31 226.672 390.31 -12238.7 -109.311 216.596 -117.689 -13848.7 GPRESSURE: 529500 -66.3256 237.672 186.554 242.542 142.156 -9.17455 224.281 -137.193 -1197.59 PRESSAVG: 529500 402.52 59.6351 183.766 59.6351 581.139 -27.777 185.317 -38.8666 -1046.8 GPRESSAVG: 529500 398.155 61.8613 178.688 58.8159 576.169 -31.7227 182.162 -58.8881 -1037.07 ENERGY: 529500 6420.1683 12130.1585 5013.6432 239.1667 -113509.2064 1115.6489 3.2647 0.0000 35177.0238 -53410.1322 308.1992 -88587.1560 -53224.5888 308.5957 -12839.8589 -373.9186 456005.2127 -21.0470 -20.9159 SMD 529600 -7.22615 -13.3164 1.46808 0 0 -481.517 PRESSURE: 529600 -11607.1 115.334 61.0316 115.334 -11311.1 354.122 65.9604 349.969 -12576.6 GPRESSURE: 529600 980.742 35.1408 138.208 -107.969 1170.93 -43.7658 90.1991 179.322 -512.389 PRESSAVG: 529600 459.208 16.9005 168.13 16.9005 584.791 -25.5751 169.22 -36.3677 -1002.43 GPRESSAVG: 529600 464.297 15.0813 167.923 14.4284 588.457 -26.3154 164.296 -30.4426 -1002.43 ENERGY: 529600 6295.1064 12102.0408 5007.8928 244.6396 -113456.6293 1363.0318 3.1732 0.0000 35079.0491 -53361.6957 307.3408 -88440.7447 -53178.5853 308.2112 -11831.6066 546.4281 455359.7373 13.8574 16.7740 SMD 529700 -7.53777 -13.4634 1.68734 0 0 -558.036 PRESSURE: 529700 -12022.5 340.129 341.833 340.129 -11411.5 -152.534 349.729 -151.145 -13216 GPRESSURE: 529700 523.751 129.085 200.926 221.389 772.937 -213.927 354.819 -6.96514 -1223.11 PRESSAVG: 529700 471.806 -68.4765 176.848 -68.4765 559.337 -15.3155 186.253 -15.3881 -1063.88 GPRESSAVG: 529700 466.584 -63.6467 170.685 -71.7205 553.788 -13.2063 178.455 -18.3478 -1065.39 ENERGY: 529700 6308.8210 12303.9465 5031.9099 253.4908 -113540.9844 1175.0589 2.0877 0.0000 35090.5033 -53375.1662 307.4412 -88465.6696 -53189.9881 307.9849 -12216.6943 24.5251 455232.0376 -10.9121 -15.0061 SMD 529800 -7.34296 -13.4584 1.82572 0 0 -606.455 PRESSURE: 529800 -11673.8 -54.6552 21.6121 -54.6552 -11168.3 230.639 26.5481 217.512 -12666.5 GPRESSURE: 529800 687.548 -43.0007 90.1845 64.7047 1169.6 21.3409 237.626 65.5595 -788.159 PRESSAVG: 529800 444.159 28.7231 51.873 28.7231 598.87 -3.5401 56.892 -8.56454 -1038.02 GPRESSAVG: 529800 440.899 19.3774 66.2509 36.6466 609.897 3.72343 64.1825 -20.4679 -1042.65 ENERGY: 529800 6281.9578 12183.4138 5037.1847 232.9023 -113183.0942 1073.6448 1.7105 0.0000 34980.4091 -53391.8713 306.4766 -88372.2804 -53209.6780 308.0427 -11836.2390 356.3295 454394.2914 1.6691 2.7153 SMD 529900 -7.42897 -13.4898 1.38859 0 0 -454.945 PRESSURE: 529900 -11274.8 0.498484 3.4728 0.498484 -11926.9 89.002 6.93733 80.3646 -12920.1 GPRESSURE: 529900 745.268 -167.884 28.6561 -108.127 259.259 119.029 -51.2635 71.8272 -1023.61 PRESSAVG: 529900 553.184 -60.5939 95.7409 -60.5939 574.558 54.7105 101.241 39.3335 -1073.87 GPRESSAVG: 529900 553.043 -49.9137 97.238 -50.3741 571.529 52.2026 105.642 49.78 -1075.78 ENERGY: 529900 6267.9127 12141.3561 5072.3081 246.2068 -113315.1839 1157.8796 1.9840 0.0000 34986.4044 -53441.1323 306.5291 -88427.5367 -53254.1210 307.6411 -12040.6023 -6.3608 453798.7220 17.9563 16.2653 SMDTITLE: TS CURRENT_POSITION FORCE SMD 530000 -7.22188 -13.1622 1.13142 0 0 -365.953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 530000 -11230 -290.918 -7.41176 -290.918 -11342.2 -208.523 -8.5996 -224.034 -12214 GPRESSURE: 530000 718.451 -289.116 -55.5756 -123.015 672.148 38.2018 57.5671 -97.6459 -531.663 PRESSAVG: 530000 527.702 -97.6221 -24.5897 -97.6221 448.839 -33.1517 -20.5423 -42.7577 -1057.89 GPRESSAVG: 530000 528.881 -101.132 -31.1581 -103.66 454.333 -41.5088 -16.4013 -33.2697 -1056.08 TIMING: 530000 CPU: 12088.8, 0.0228639/step Wall: 12088.8, 0.0228639/step, 34.7405 hours remaining, 176.097656 MB of memory 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 6275.8377 12215.0052 5038.9516 242.2467 -113433.4473 1288.0769 2.3715 0.0000 35023.8516 -53347.1061 306.8572 -88370.9577 -53167.7484 307.2608 -11595.4054 286.3120 455130.2151 -27.1163 -24.2888 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 -7.51285 -13.1862 1.02873 0 0 -330.626 PRESSURE: 530100 -11696.2 -243.993 -109.48 -243.993 -11558.9 -189.629 -115.885 -202.398 -12831.9 GPRESSURE: 530100 417.095 -162.924 -5.27171 -75.0531 815.576 40.8555 -167.849 -112.217 -792.084 PRESSAVG: 530100 557.319 -49.3992 59.6506 -49.3992 596.067 77.9219 53.7379 61.3361 -1063.94 GPRESSAVG: 530100 562.871 -44.2015 55.5431 -60.5103 602.065 87.5546 55.9275 47.0633 -1055.34 ENERGY: 530100 6277.6142 12057.7796 4959.6366 233.3884 -113368.4855 1188.0109 1.5752 0.0000 35227.7295 -53422.7511 308.6435 -88650.4806 -53244.0613 308.3480 -12029.0202 146.8621 455363.2025 29.8149 36.5331 SMD 530200 -7.21757 -13.0083 0.979366 0 0 -313.825 PRESSURE: 530200 -12027.1 -592.721 124.491 -592.721 -12073.6 332.798 121.578 321.892 -13692.4 GPRESSURE: 530200 227.422 -594.422 -55.3793 -329.496 576.219 162.98 -17.5239 154.22 -1497.88 PRESSAVG: 530200 480.108 -152.217 95.6143 -152.217 674.774 6.601 90.1446 -3.92402 -1172.52 GPRESSAVG: 530200 476.481 -160.311 102.237 -142.677 677.244 6.67872 85.6615 -1.02187 -1177.73 ENERGY: 530200 6268.0133 12150.6751 5041.3048 238.2698 -113219.0233 987.4610 1.5142 0.0000 35083.2438 -53448.5413 307.3776 -88531.7851 -53262.6790 307.5204 -12597.6918 -231.4132 456701.2723 -5.8788 -8.0018 SMD 530300 -7.43746 -13.1902 1.30217 0 0 -426.313 PRESSURE: 530300 -12093.3 -27.8496 590.976 -27.8496 -11700.1 362.964 597.744 338.503 -13598.3 GPRESSURE: 530300 304.794 2.48503 422.525 -116.203 825.146 94.8891 389.875 -40.5906 -1292.52 PRESSAVG: 530300 446.47 -92.1031 251.45 -92.1031 680.512 3.93394 251.834 -14.3817 -1067.9 GPRESSAVG: 530300 449.405 -96.9948 244.203 -96.937 674.31 -3.42313 245.04 -10.0437 -1071.25 ENERGY: 530300 6268.9147 12242.3850 5033.1239 231.3675 -113469.0097 1228.8424 3.4437 0.0000 34932.7794 -53528.1533 306.0593 -88460.9327 -53343.3069 306.9286 -12463.9151 -54.1939 455683.3862 19.6939 17.4890 SMD 530400 -7.27161 -13.3239 1.14957 0 0 -373.647 PRESSURE: 530400 -12080.7 -121.126 -139.583 -121.126 -11672.2 -15.1184 -127.728 -44.5644 -13292.8 GPRESSURE: 530400 625.148 -231.589 115.287 -116.678 821.286 118.84 -33.385 157.266 -946.489 PRESSAVG: 530400 419.404 -28.6395 127.955 -28.6395 731.484 16.4853 138.357 -12.1556 -1229.26 GPRESSAVG: 530400 418.917 -20.1192 126.868 -30.3175 733.641 24.1821 138.194 -17.0296 -1229.61 ENERGY: 530400 6374.8835 12268.8910 5022.8766 259.6052 -113698.9928 1273.9939 4.6284 0.0000 34997.9351 -53496.1791 306.6301 -88494.1142 -53314.3665 306.9848 -12348.5700 166.6485 455372.9192 -26.1251 -25.6847 SMD 530500 -7.11583 -13.276 1.78752 0 0 -595.615 PRESSURE: 530500 -12072.3 -163.276 428.131 -163.276 -11077.9 188.774 445.82 171.905 -13080.1 GPRESSURE: 530500 197.433 22.4339 342.176 -160.001 932.118 275.925 350.586 143.411 -1154.37 PRESSAVG: 530500 328.45 -152.944 72.4441 -152.944 847.933 -1.19064 87.0781 -25.601 -1233.16 GPRESSAVG: 530500 319.383 -148.858 73.19 -154.853 843.506 5.36797 97.25 -31.5387 -1235.88 ENERGY: 530500 6371.3849 12208.1067 5052.7926 257.8647 -113691.0628 1401.9479 4.4267 0.0000 34928.4547 -53466.0846 306.0214 -88394.5392 -53288.0402 307.6967 -12076.7424 -8.2743 455953.9675 -18.9246 -24.3296 SMD 530600 -7.21523 -13.3264 1.50816 0 0 -498.916 PRESSURE: 530600 -12020.5 -95.4838 197.479 -95.4838 -11382.9 429.359 205.583 416.908 -13400.9 GPRESSURE: 530600 259.261 -54.8614 1.71633 -352.686 582.8 355.152 216.698 205.061 -1420.43 PRESSAVG: 530600 413.429 -81.9051 106.741 -81.9051 864.152 36.1491 119.522 23.5987 -1239.11 GPRESSAVG: 530600 412.061 -91.7514 109.91 -85.3529 859.414 21.0148 117.47 35.615 -1237.67 ENERGY: 530600 6378.4254 12033.2609 5012.9789 251.1781 -113504.8144 1219.9206 2.5449 0.0000 35144.7597 -53461.7458 307.9165 -88606.5056 -53278.8070 308.0729 -12268.0961 -192.7905 455746.2996 12.8222 11.2695 SMD 530700 -7.10687 -13.147 1.35396 0 0 -445.692 PRESSURE: 530700 -11569.2 -42.907 265.462 -42.907 -10931.7 -1.83762 263.133 -13.9688 -13032.9 GPRESSURE: 530700 362.841 -30.9695 260.167 14.5911 1119.61 144.097 288.588 135.359 -1139.44 PRESSAVG: 530700 251.951 -57.2822 124.739 -57.2822 804.984 101.912 127.487 86.5303 -1149.82 GPRESSAVG: 530700 264.13 -56.8924 127.355 -51.2203 808.711 119.924 114.282 83.3756 -1143.13 ENERGY: 530700 6414.4311 12087.1865 5009.7420 227.1261 -113328.8755 1049.4234 1.3461 0.0000 35068.5298 -53471.0907 307.2486 -88539.6205 -53293.2064 307.7933 -11844.6012 114.3371 455158.1814 -30.9628 -23.4289 SMD 530800 -7.163 -13.3061 1.10707 0 0 -360.272 PRESSURE: 530800 -11901.9 118.535 255.099 118.535 -11237.5 -142.986 257.769 -150.645 -13522 GPRESSURE: 530800 340.811 -122.588 325.192 174.831 819.198 47.4789 238.872 -21.7615 -1566.34 PRESSAVG: 530800 300.127 -18.7848 178.144 -18.7848 866.298 93.2342 178.634 85.0655 -1173.56 GPRESSAVG: 530800 307.412 -19.0331 174.758 -19.3551 874.248 82.3653 187.537 85.1471 -1177.01 ENERGY: 530800 6335.3457 12130.5780 5023.7593 240.1106 -113423.6383 1160.8221 1.4520 0.0000 35106.0618 -53425.5088 307.5775 -88531.5707 -53239.9526 307.3211 -12220.4556 -135.4448 454564.8768 -2.3788 1.5509 SMD 530900 -7.37482 -13.3788 1.25249 0 0 -411.137 PRESSURE: 530900 -12484 242.943 214.219 242.943 -11919.4 67.62 214.896 48.623 -13815.5 GPRESSURE: 530900 156.618 88.4044 -92.5825 26.2928 562.458 115.039 81.5198 81.9595 -1194.48 PRESSAVG: 530900 372.205 -61.8277 153.985 -61.8277 949.196 138.521 159.694 126.823 -1365.15 GPRESSAVG: 530900 369.141 -70.3037 162.752 -61.9748 944.083 144.04 160.644 126.35 -1362.03 ENERGY: 530900 6368.6563 12174.5895 5092.6797 228.1066 -113360.7533 1030.9749 2.6647 0.0000 35053.9637 -53409.1179 307.1210 -88463.0816 -53225.9783 308.0617 -12739.6085 -158.4695 453858.3872 -14.5839 -16.2696 SMD 531000 -7.23698 -13.2734 1.41838 0 0 -469.117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 531000 -11981.4 108.316 206.501 108.316 -11696.5 24.8648 207.873 2.08262 -13342.2 GPRESSURE: 531000 604.233 -20.0067 171.943 -20.9299 466.651 72.7505 97.7756 44.1895 -925.658 PRESSAVG: 531000 461.198 -27.64 41.8354 -27.64 772.409 34.131 45.617 8.80604 -1321.45 GPRESSAVG: 531000 450.407 -10.5549 38.6658 -29.071 772.684 31.5503 45.8126 10.4283 -1324.14 TIMING: 531000 CPU: 12111.7, 0.0228986/step Wall: 12111.7, 0.0228986/step, 34.7868 hours remaining, 176.097656 MB of memory 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 6277.0210 12132.2262 5036.6011 231.4513 -113128.0963 893.9396 3.0921 0.0000 35217.9216 -53335.8434 308.5575 -88553.7650 -53158.2919 308.1041 -12340.0126 48.4085 454024.5175 -29.2805 -33.6813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 531000 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 SMD 531100 -7.1401 -13.0676 1.56952 0 0 -521.969 PRESSURE: 531100 -11251 -213.719 -70.7816 -213.719 -10929.4 -233.931 -62.9861 -239.282 -13488.6 GPRESSURE: 531100 801.904 -54.9605 7.54536 -196.622 951.706 -49.0648 67.812 32.3596 -1356.26 PRESSAVG: 531100 580.129 -172.165 57.0899 -172.165 837.595 42.6252 63.6453 27.353 -1428.93 GPRESSAVG: 531100 583.415 -187.937 53.5022 -168.484 828.428 40.5022 62.2012 31.2391 -1428.59 ENERGY: 531100 6327.8196 12114.3470 4987.1457 240.3546 -113275.6725 1125.5922 2.0241 0.0000 35088.9207 -53389.4686 307.4273 -88478.3893 -53202.8158 308.0055 -11889.6705 132.4498 453806.4728 -3.7344 -5.5824 SMD 531200 -7.40448 -13.3384 1.13734 0 0 -372.178 PRESSURE: 531200 -11965.4 -119.235 -382.806 -119.235 -11871.8 231.871 -369.147 219.488 -13793.8 GPRESSURE: 531200 266.92 50.3573 -189.639 -131.308 578.039 189.988 -47.7058 69.973 -1602.27 PRESSAVG: 531200 524.851 -167.992 33.4402 -167.992 826.675 47.9702 45.1252 38.6583 -1265.45 GPRESSAVG: 531200 522.687 -160.751 37.6635 -166.549 829.533 44.6553 53.6732 38.0882 -1261.55 ENERGY: 531200 6400.3786 12096.1723 5027.2918 239.4106 -112955.1171 896.0366 2.5071 0.0000 34939.7391 -53353.5811 306.1203 -88293.3201 -53171.9835 307.9921 -12543.6571 -252.4356 455281.1415 28.6927 30.2244 SMD 531300 -7.28942 -13.2154 1.39212 0 0 -461.034 PRESSURE: 531300 -11474.3 -32.393 -238.567 -32.393 -11138.7 -159.846 -224.537 -165.725 -12806.7 GPRESSURE: 531300 881.928 -98.1521 90.5184 -150.837 843.721 -15.947 -82.4687 -131.732 -746.468 PRESSAVG: 531300 443.402 -95.8838 31.2562 -95.8838 733.113 -98.8331 45.245 -107.623 -1197.6 GPRESSAVG: 531300 443.469 -95.4338 25.5604 -105.973 734.205 -97.3321 43.5398 -102.655 -1194.44 ENERGY: 531300 6304.3340 12117.1127 5031.7823 239.5326 -113402.6036 1134.4748 2.9453 0.0000 35203.1038 -53369.3182 308.4277 -88572.4220 -53196.8859 308.5637 -11806.5788 326.3938 454689.0929 -7.0277 -5.5897 SMD 531400 -7.06974 -13.0268 1.16506 0 0 -382.502 PRESSURE: 531400 -11732.5 -10.1723 -34.321 -10.1723 -10650.5 -156.322 -23.1143 -174.079 -12617.7 GPRESSURE: 531400 574.091 -77.2242 -17.9063 -176.9 1109.52 -241.112 -156.679 -52.5524 -618.627 PRESSAVG: 531400 346.462 -134.343 94.6942 -134.343 852.023 -26.8406 107.326 -39.8404 -1200.56 GPRESSAVG: 531400 339.726 -130.217 96.3237 -127.369 851.535 -24.7053 107.457 -49.7642 -1200.43 ENERGY: 531400 6352.9310 12117.0826 5004.8717 234.5956 -113431.1895 1168.4253 3.5208 0.0000 35205.3988 -53344.3638 308.4478 -88549.7625 -53160.6393 308.4219 -11666.9114 354.9937 454131.0650 -0.6910 -3.0553 SMD 531500 -7.10486 -13.1175 1.09103 0 0 -357.133 PRESSURE: 531500 -12524.3 -692.887 337.135 -692.887 -11322.8 -270.248 349.325 -289.219 -13518.1 GPRESSURE: 531500 -245.095 -536.883 136.11 -519.362 488.21 -280.488 49.6912 -81.3116 -1378.24 PRESSAVG: 531500 372.335 -136.897 32.16 -136.897 800.568 -121.385 43.5744 -141.552 -1139.99 GPRESSAVG: 531500 384.541 -144.368 34.8817 -133.691 808.033 -117.922 37.2901 -133.758 -1146.93 ENERGY: 531500 6235.0532 12111.2248 4965.2289 258.3170 -113152.7783 942.2858 3.1764 0.0000 35260.0379 -53377.4541 308.9265 -88637.4920 -53189.2245 308.5291 -12455.0697 -378.3745 454680.7903 10.9700 15.2131 SMD 531600 -6.98968 -13.0571 1.11537 0 0 -365.936 PRESSURE: 531600 -11786.3 -284.566 309.841 -284.566 -10886.1 132.466 317.733 124.183 -13317.1 GPRESSURE: 531600 687.209 -36.1674 315.656 138.912 1371.24 88.4609 182.539 -59.0213 -960.157 PRESSAVG: 531600 407.651 -176.261 93.0513 -176.261 823.902 17.2671 104.543 5.64535 -1249.84 GPRESSAVG: 531600 407.488 -163.913 88.9748 -176.683 826.24 15.3038 105.207 -5.49266 -1245.73 ENERGY: 531600 6339.3674 12209.9305 5064.8604 235.8725 -113320.1433 1156.0420 2.4395 0.0000 35020.7640 -53290.8671 306.8302 -88311.6310 -53108.6794 307.9704 -11996.5162 366.0964 453011.6870 -6.0963 -4.0023 SMD 531700 -7.28812 -12.8328 1.49632 0 0 -498.625 PRESSURE: 531700 -12212.1 -355.822 38.1721 -355.822 -11850.9 65.5531 47.9824 47.8914 -14001.9 GPRESSURE: 531700 257.152 -355.428 317.098 -231.952 458.899 77.5898 29.2372 -91.2477 -1551.39 PRESSAVG: 531700 413.749 -91.5766 14.058 -91.5766 944.715 -11.7274 23.3158 -27.0003 -1328.37 GPRESSAVG: 531700 401.428 -89.2702 20.2387 -92.208 936.57 -15.761 12.7534 -17.801 -1316.99 ENERGY: 531700 6355.3196 12210.3103 5044.0647 252.9476 -113126.1240 1031.6632 3.8624 0.0000 34927.2492 -53300.7069 306.0108 -88227.9562 -53120.6908 307.7943 -12688.3088 -278.4452 453111.2200 10.0301 7.0038 SMD 531800 -7.24034 -13.1892 1.13132 0 0 -372.172 PRESSURE: 531800 -12005.3 150.675 -171.363 150.675 -12517 8.43357 -160.942 -12.0825 -13506.8 GPRESSURE: 531800 192.522 67.1993 -76.1755 3.62489 177.661 0.18447 -142.856 -105.022 -1396.37 PRESSAVG: 531800 417.943 -82.3281 10.4464 -82.3281 690.34 -56.7761 19.2519 -76.2174 -1089.56 GPRESSAVG: 531800 425.926 -98.224 4.30937 -77.0402 690.672 -46.9671 30.9455 -83.3342 -1100.03 ENERGY: 531800 6408.7967 12155.8618 4973.6707 246.8163 -113058.2186 690.9161 4.0380 0.0000 35278.4815 -53299.6376 309.0881 -88578.1191 -53118.3077 308.1069 -12676.3697 -342.0613 452532.9213 6.2401 5.5211 SMD 531900 -7.30873 -13.1629 1.42964 0 0 -476.154 PRESSURE: 531900 -11955.4 76.2063 120.825 76.2063 -11259 238.904 129.118 226.83 -12889 GPRESSURE: 531900 346.816 216.036 308.123 -94.5542 888.187 114.893 -80.4744 44.1522 -1070.76 PRESSAVG: 531900 384.734 43.3579 64.881 43.3579 807.104 -86.6811 76.0137 -102.587 -1122.58 GPRESSAVG: 531900 389.979 37.2097 62.9859 30.899 807.219 -103.688 81.047 -85.1643 -1132.24 ENERGY: 531900 6351.1997 12315.9058 5032.3893 254.0503 -112996.5431 745.2562 3.0663 0.0000 35068.2562 -53226.4193 307.2463 -88294.6755 -53047.3742 309.0655 -12034.4820 54.7486 452711.1100 23.0871 21.6527 SMD 532000 -7.3509 -13.3927 1.48517 0 0 -495.791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 532000 -12211.2 -12.7765 110.927 -12.7765 -11546.5 -57.9918 111.923 -68.1259 -13774.5 GPRESSURE: 532000 222.351 -4.42683 -18.7125 -54.7658 350.382 -122.689 -80.9096 -218.731 -1453.07 PRESSAVG: 532000 465.842 13.7224 99.0713 13.7224 677.412 3.78152 102.691 -9.05184 -1166.78 GPRESSAVG: 532000 464.782 26.6373 100.358 11.4751 672.406 4.63524 95.5917 -17.4989 -1160.37 TIMING: 532000 CPU: 12134.9, 0.0232377/step Wall: 12134.9, 0.0232377/step, 35.2955 hours remaining, 176.097656 MB of memory 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 6380.4131 11997.0503 5002.7805 266.9390 -113119.5871 1011.0804 3.3487 0.0000 35285.2770 -53172.6979 309.1477 -88457.9749 -52989.7699 309.2220 -12510.7104 -293.4467 453059.8900 -7.8421 -7.7258 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 -7.28563 -13.4014 1.32714 0 0 -441.239 PRESSURE: 532100 -12001.5 254.722 -2.19539 254.722 -11239 -50.392 3.46823 -62.9735 -13160.7 GPRESSURE: 532100 370.563 15.7313 25.8861 107.338 662.285 15.8974 15.9414 1.87033 -1104.03 PRESSAVG: 532100 469.162 -24.3058 -21.333 -24.3058 698.363 -150.585 -16.2252 -165.359 -1149.19 GPRESSAVG: 532100 466.08 -25.3635 -15.7255 -3.77117 704.107 -146.026 -13.9937 -172.461 -1149.9 ENERGY: 532100 6306.7479 12243.5409 5046.9997 254.2621 -112846.2441 698.3469 3.6769 0.0000 35020.6888 -53271.9810 306.8295 -88292.6697 -53087.9279 308.9052 -12133.7437 -23.7284 453105.0791 6.1128 6.7611 SMD 532200 -7.41228 -13.303 1.22748 0 0 -406.967 PRESSURE: 532200 -11397.2 231.551 -89.9382 231.551 -11293.5 -68.5902 -84.8812 -86.1878 -12631.2 GPRESSURE: 532200 1098.22 -40.8238 51.2006 81.3864 1018.25 -126.758 -144.26 -109.587 -402.795 PRESSAVG: 532200 414.324 120.205 108.182 120.205 742.068 -89.665 116.175 -102.813 -1139.77 GPRESSAVG: 532200 413.838 115.274 108.996 104.245 749.609 -83.4477 110.086 -100.258 -1144.31 ENERGY: 532200 6371.4577 12104.5282 4961.2619 232.3506 -113608.5034 1423.7479 2.1854 0.0000 35233.3889 -53279.5827 308.6930 -88512.9716 -53099.6110 309.1204 -11773.9854 571.2253 452473.6171 5.5396 6.3783 LDB: ============= START OF LOAD BALANCING ============== 12148.1 LDB: ============== END OF LOAD BALANCING =============== 12148.1 SMD 532300 -7.52797 -13.5051 1.26769 0 0 -421.283 PRESSURE: 532300 -12420.7 141.795 46.4172 141.795 -11919.7 -234.626 59.729 -244.685 -13671.7 GPRESSURE: 532300 106.627 -24.7105 55.3386 174.474 196.883 -228.256 -92.5261 -298.549 -1329.25 PRESSAVG: 532300 504.425 14.3428 -16.4725 14.3428 564.57 -8.51322 -5.50678 -26.2657 -1175.16 GPRESSAVG: 532300 504.756 13.4433 -19.2677 11.8581 558.052 -9.40781 7.1414 -29.8693 -1165.57 ENERGY: 532300 6359.1748 12178.6050 5023.6192 254.9990 -113310.4390 1012.3728 1.6999 0.0000 35226.6398 -53253.3285 308.6339 -88479.9683 -53057.2387 308.8717 -12670.6963 -341.9147 453822.8284 -35.3871 -34.2549 LDB: ============= START OF LOAD BALANCING ============== 12150.4 LDB: TIME 12150.4 LOAD: AVG 1.55988 MAX 1.62672 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28005 LDB: TIME 12150.4 LOAD: AVG 1.55988 MAX 1.62672 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28005 LDB: ============== END OF LOAD BALANCING =============== 12150.4 SMD 532400 -7.34141 -13.5887 1.33955 0 0 -446.595 PRESSURE: 532400 -12089.2 -254.261 53.725 -254.261 -12039.7 -8.44037 74.823 -15.7064 -13930.9 GPRESSURE: 532400 433.263 -243.989 -216.322 -242.302 206.748 -15.9415 102.907 161.938 -1768.92 PRESSAVG: 532400 573.261 -33.9522 -42.2369 -33.9522 642.787 -34.1943 -25.724 -42.5236 -1238.78 GPRESSAVG: 532400 572.906 -24.2465 -52.358 -41.3309 637.881 -29.1714 -25.3647 -41.4645 -1235.07 ENERGY: 532400 6343.2776 12211.5142 4953.4544 251.3337 -113285.2719 1037.8552 2.4819 0.0000 35108.2465 -53377.1084 307.5966 -88485.3549 -53193.2922 308.4630 -12686.5615 -376.3035 454880.4359 -7.5770 -8.0949 SMD 532500 -7.65155 -13.7634 1.47755 0 0 -494.882 PRESSURE: 532500 -12219.8 -211.452 26.382 -211.452 -12096.5 234.658 37.4243 234.727 -13386.8 GPRESSURE: 532500 209.055 -219.171 254.523 -207.702 378.714 157.499 127.361 304.247 -1309.65 PRESSAVG: 532500 601.937 -33.1888 46.5995 -33.1888 611.167 67.0501 60.1036 66.0455 -1205.08 GPRESSAVG: 532500 596.377 -43.2577 63.8472 -18.6408 612.941 45.2734 54.4572 77.5137 -1213.05 ENERGY: 532500 6367.4055 12099.6498 4983.0603 240.2431 -113390.4706 1186.1561 4.3735 0.0000 35108.5123 -53401.0700 307.5989 -88509.5823 -53211.6635 307.8756 -12567.7112 -240.6273 455013.7615 2.6740 -1.2439 SMD 532600 -7.41514 -13.62 1.54103 0 0 -517.282 PRESSURE: 532600 -11933.2 157.957 92.6425 157.957 -11666.8 10.2176 102.762 2.82639 -13727 GPRESSURE: 532600 425.991 66.3212 323.37 94.0556 684.209 11.908 253.331 109.636 -1340.6 PRESSAVG: 532600 490.737 -39.4638 -48.474 -39.4638 544.444 19.8095 -37.8318 13.8216 -1090.05 GPRESSAVG: 532600 494.856 -32.7497 -47.9346 -44.9006 543.064 35.4286 -37.2602 8.20765 -1090.92 ENERGY: 532600 6338.4273 12096.2880 5000.4473 260.2345 -113724.5960 1264.1139 3.4597 0.0000 35343.0464 -53418.5790 309.6538 -88761.6253 -53234.1564 308.0478 -12442.3426 -76.7988 454168.6398 -18.2894 -17.6683 SMD 532700 -7.42573 -13.4146 1.55062 0 0 -520.961 PRESSURE: 532700 -11906.2 179.846 161.273 179.846 -11276.5 -64.4728 163.543 -55.5956 -13039.1 GPRESSURE: 532700 431.43 85.488 -31.2197 303.341 879.338 -57.5623 23.3374 -89.7234 -883.149 PRESSAVG: 532700 444.797 35.2091 45.0277 35.2091 655.23 16.4694 45.6947 21.1908 -1113.17 GPRESSAVG: 532700 441.415 33.0462 42.513 36.5001 654.212 12.9183 32.7456 28.3025 -1111.55 ENERGY: 532700 6380.3919 12006.1214 4996.0295 246.1137 -113326.3855 1094.2145 2.5956 0.0000 35145.9197 -53454.9993 307.9267 -88600.9190 -53263.1243 308.3701 -12073.9471 142.5398 453856.4600 -4.3806 -5.3082 SMD 532800 -7.19025 -13.3456 1.28343 0 0 -428.486 PRESSURE: 532800 -12131.4 97.4864 196.126 97.4864 -11613.6 49.7524 208.511 47.6103 -13444.7 GPRESSURE: 532800 229.458 -32.4864 313.449 -213.442 453.762 -274.848 120.723 28.0789 -1471.55 PRESSAVG: 532800 445.675 36.9763 -47.1856 36.9763 776.422 -10.183 -36.3662 -7.49495 -1166.93 GPRESSAVG: 532800 452.649 35.753 -50.7456 33.9762 781.604 -16.5443 -36.3194 -17.3998 -1175.8 ENERGY: 532800 6257.4560 12105.2696 4988.3794 229.7056 -113338.7246 1216.5479 2.2788 0.0000 35176.4269 -53362.6604 308.1940 -88539.0873 -53174.7097 307.3912 -12396.5607 -262.7781 453961.0777 18.3904 19.4832 SMD 532900 -7.31505 -13.2037 1.18024 0 0 -392.988 PRESSURE: 532900 -11790 383.46 -470.268 383.46 -11232.2 284.158 -472.248 277.13 -13339 GPRESSURE: 532900 328.649 234.133 -106.164 299.332 989.966 41.3906 -183.189 51.4333 -1165.27 PRESSAVG: 532900 462.303 52.1416 -41.9419 52.1416 718.361 -44.0464 -38.0096 -45.8955 -1048.71 GPRESSAVG: 532900 461.005 49.8073 -39.2477 61.6084 711.252 -45.5373 -20.8448 -29.047 -1033.62 ENERGY: 532900 6233.7011 12195.5857 4965.2301 237.3089 -113230.2912 930.8114 3.0424 0.0000 35264.9641 -53399.6473 308.9697 -88664.6114 -53211.1895 308.5313 -12120.4097 51.1155 454080.7834 43.9843 46.2121 SMD 533000 -7.49787 -13.1918 0.968572 0 0 -319.802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 533000 -11619.5 -171.259 -61.1203 -171.259 -12055 227.163 -64.9664 216.587 -13493 GPRESSURE: 533000 265.745 -76.1195 160.266 -113.656 313.78 41.8829 193.668 60.8669 -1419.81 PRESSAVG: 533000 501.011 6.85003 -26.5237 6.85003 628.554 -63.7811 -28.3881 -71.9911 -1167.57 GPRESSAVG: 533000 492.263 12.4747 -25.7139 -5.89231 627.609 -49.1629 -37.2518 -91.4288 -1167.58 TIMING: 533000 CPU: 12157.7, 0.0228536/step Wall: 12157.7, 0.0228536/step, 34.7058 hours remaining, 176.097656 MB of memory 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 6315.8648 12221.0109 5022.4101 245.4867 -113188.3657 910.0851 2.3353 0.0000 35079.9843 -53391.1885 307.3490 -88471.1729 -53200.1943 308.4718 -12389.1619 -280.0947 454472.8744 -12.6693 -15.9018 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 -7.3445 -13.5345 1.15746 0 0 -385.769 PRESSURE: 533100 -11694.7 -181.155 121.429 -181.155 -11347.4 -19.2554 126.395 -26.2892 -13086.2 GPRESSURE: 533100 567.121 -26.752 338.687 -155.128 688.219 -24.3442 186.074 -127.099 -1013.8 PRESSAVG: 533100 519.196 -19.3039 -47.9099 -19.3039 680.899 -54.2102 -51.1332 -62.1208 -1212.28 GPRESSAVG: 533100 519.994 -13.6277 -44.6289 -8.74228 691.634 -60.7452 -55.4842 -66.5739 -1219.78 ENERGY: 533100 6254.1959 12267.0357 5030.5184 247.7320 -113411.3976 1137.3623 1.5677 0.0000 35090.0095 -53382.9762 307.4368 -88472.9857 -53202.3587 308.6398 -12042.7535 80.5118 455017.1957 -4.0602 -2.7165 SMD 533200 -7.27325 -13.3534 1.23774 0 0 -414.005 PRESSURE: 533200 -12909.6 381.682 -578.304 381.682 -12129 -143.535 -581.591 -141.463 -13426.5 GPRESSURE: 533200 -333.865 97.9014 -194.803 49.8793 320.421 -41.2777 -323.332 -94.1388 -1521.35 PRESSAVG: 533200 486.527 -21.0424 -87.6786 -21.0424 686.179 -161.519 -86.627 -165.925 -1107.89 GPRESSAVG: 533200 504.939 -29.7684 -99.4423 -30.7368 677.608 -150.285 -77.9029 -157.647 -1111.06 ENERGY: 533200 6301.4718 12219.1018 4976.0998 255.9691 -112969.7119 683.2103 2.1376 0.0000 35137.1094 -53394.6122 307.8495 -88531.7216 -53208.4672 308.1761 -12821.7008 -511.5985 455752.9491 21.6047 23.8282 SMD 533300 -7.23266 -13.282 1.02436 0 0 -340.224 PRESSURE: 533300 -11831.8 175.311 -237.509 175.311 -11483.2 41.8453 -241.523 46.1953 -12896.2 GPRESSURE: 533300 452.868 91.6825 102.27 -46.2649 673.975 10.5174 -68.2861 -18.7248 -666.577 PRESSAVG: 533300 359.816 -29.9792 -18.2347 -29.9792 501.586 -54.0864 -23.0163 -49.5689 -955.084 GPRESSAVG: 533300 340.285 -33.0069 -16.8856 -24.5465 504.476 -59.881 -20.2508 -52.0755 -953.956 ENERGY: 533300 6307.6583 12303.9934 5030.1900 236.9223 -113620.7834 1358.6473 1.8085 0.0000 35059.9884 -53321.5751 307.1738 -88381.5635 -53136.4029 308.1614 -12070.3928 153.4221 453701.2863 -31.2274 -36.3983 SMD 533400 -7.35342 -13.2417 0.98126 0 0 -325.599 PRESSURE: 533400 -12243.5 85.6969 -281.145 85.6969 -11763.7 -92.4485 -287.619 -94.7509 -13534.6 GPRESSURE: 533400 370.548 -174.626 -269.825 -106.773 593.268 -185.017 -165.386 -163.862 -1171.49 PRESSAVG: 533400 461.44 15.8059 -63.1146 15.8059 657.141 -122.181 -63.1445 -122.241 -1146.35 GPRESSAVG: 533400 459.976 18.6576 -67.3255 22.9796 658.582 -128.307 -66.2275 -118.519 -1145.05 ENERGY: 533400 6487.2338 12152.3827 5034.5181 245.3422 -113215.4402 1015.9736 1.7985 0.0000 34969.7767 -53308.4146 306.3834 -88278.1913 -53123.1492 307.9905 -12513.9270 -69.2240 454531.6111 -9.2564 -8.8316 SMD 533500 -7.58953 -13.1065 0.99416 0 0 -330.428 PRESSURE: 533500 -11978.5 222.393 -78.45 222.393 -11772.8 -180.614 -77.1736 -195.685 -13338.2 GPRESSURE: 533500 142.531 37.5126 -84.9767 61.0826 295.929 -114.48 -108.36 -11.7515 -1189.67 PRESSAVG: 533500 472.002 -34.0596 11.4875 -34.0596 596.794 -169.871 7.35971 -181.431 -1008.99 GPRESSAVG: 533500 477.661 -24.9076 18.1686 -40.7503 592.941 -160.965 -1.3958 -187.273 -1011.86 ENERGY: 533500 6359.1051 12260.4267 4960.9476 253.2900 -113185.7872 1016.5421 2.6622 0.0000 34960.9375 -53371.8761 306.3060 -88332.8135 -53193.5343 307.4097 -12363.1660 -250.4048 454937.8059 19.9342 19.5810 SMD 533600 -7.01631 -13.1794 1.12715 0 0 -376.976 PRESSURE: 533600 -11520.1 30.9029 12.9276 30.9029 -11040.9 -187.083 19.2681 -192.938 -12903.1 GPRESSURE: 533600 464.102 38.8327 -68.1788 -63.5654 702.71 7.73357 23.4319 -73.9602 -990.946 PRESSAVG: 533600 395.545 8.57692 49.5653 8.57692 617.129 -176.676 52.5335 -186.127 -994.698 GPRESSAVG: 533600 398.489 11.7494 48.1303 12.4546 622.364 -188.168 58.7697 -178.363 -999.131 ENERGY: 533600 6251.1913 12148.1953 5064.5755 239.6062 -113295.8665 1069.0111 1.9145 0.0000 35135.5549 -53385.8177 307.8359 -88521.3726 -53203.7133 308.0254 -11821.3633 58.6217 454888.0626 5.9920 7.2404 SMD 533700 -7.15329 -13.3158 1.26067 0 0 -423.707 PRESSURE: 533700 -11454.4 203.869 105.733 203.869 -10923.4 -332.006 109.444 -334.958 -13381.9 GPRESSURE: 533700 562.491 167.176 75.2261 214.02 883.783 -252.757 38.558 37.6946 -1188.14 PRESSAVG: 533700 417.679 -9.72239 -85.5979 -9.72239 669.849 6.16041 -77.9302 -2.03386 -1084.22 GPRESSAVG: 533700 417.807 -19.0902 -84.8112 -24.4458 669.834 14.3204 -74.3915 2.15399 -1076.79 ENERGY: 533700 6386.1925 12217.5962 5085.6914 249.6923 -113462.1720 1196.0596 2.5442 0.0000 35010.4831 -53313.9126 306.7401 -88324.3957 -53134.9197 307.3896 -11919.8962 86.0437 453983.3929 1.1036 3.6182 SMD 533800 -7.22795 -13.4408 1.218 0 0 -409.231 PRESSURE: 533800 -11330.2 42.1134 107.678 42.1134 -10960.5 -102.734 114.207 -109.4 -12870.6 GPRESSURE: 533800 1005.46 -58.6166 226.567 -16.5867 1121.68 -102.622 98.9468 -183.598 -555.713 PRESSAVG: 533800 565.918 44.0759 62.0348 44.0759 778.147 -91.5209 69.6035 -97.045 -1313.05 GPRESSAVG: 533800 569.45 48.3156 67.5539 48.3451 782.08 -88.2441 63.1881 -102.885 -1302.46 ENERGY: 533800 6263.0232 12158.4275 5024.3458 245.9582 -113451.9428 1243.9637 2.4640 0.0000 35286.5796 -53227.1809 309.1591 -88513.7605 -53034.7467 308.3102 -11720.4136 523.8065 453433.6719 10.3401 16.3565 SMD 533900 -7.36557 -13.3676 1.1511 0 0 -386.336 PRESSURE: 533900 -11944.1 166.926 341.055 166.926 -11788.4 -44.2472 338.919 -58.3903 -13571.7 GPRESSURE: 533900 457.779 145.675 121.538 38.5128 688.226 112.764 117.697 47.9775 -1222.97 PRESSAVG: 533900 492.145 0.682353 150.596 0.682353 625.516 -101.622 153.738 -113.705 -1187.08 GPRESSAVG: 533900 500.778 3.61725 143.145 9.48008 622.703 -95.0677 150.037 -117.981 -1192.72 ENERGY: 533900 6298.2433 12364.6610 4953.5223 257.9184 -113395.0866 1079.1164 3.9274 0.0000 35089.2213 -53348.4766 307.4299 -88437.6978 -53165.1199 308.4586 -12434.7354 -25.6545 454593.4323 -23.1407 -23.0784 SMD 534000 -7.05164 -13.3501 1.19673 0 0 -402.538 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 534000 -11963 442.175 88.0631 442.175 -11824.4 -191.483 97.3946 -212.358 -13584.2 GPRESSURE: 534000 794.082 120.323 261.679 64.5946 644.163 112.789 185.776 -153.274 -1161.92 PRESSAVG: 534000 634.404 75.6247 54.4448 75.6247 593.935 -134.28 57.6171 -152.898 -1147.61 GPRESSAVG: 534000 621.913 56.3181 63.3791 73.854 599.719 -146.684 53.5679 -141.946 -1151.27 TIMING: 534000 CPU: 12180.6, 0.0228193/step Wall: 12180.6, 0.0228193/step, 34.6472 hours remaining, 176.097656 MB of memory 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 6365.7005 12232.8001 4935.5170 239.8627 -113456.4717 1079.5741 2.8350 0.0000 35137.3479 -53462.8344 307.8516 -88600.1823 -53284.5797 308.7796 -12457.2206 92.1092 453386.5100 26.9083 23.4551 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 -7.54322 -13.4318 1.07927 0 0 -362.079 PRESSURE: 534100 -11631.9 273.457 -190.393 273.457 -11801.1 -599.782 -184.984 -603.165 -13257.3 GPRESSURE: 534100 884.905 3.03428 43.4194 27.5151 666.615 -202.302 155.598 -210.602 -1118.67 PRESSAVG: 534100 599.659 4.53974 103.858 4.53974 576.161 -225.272 109.639 -235.187 -1127.83 GPRESSAVG: 534100 596.138 11.1014 98.5593 8.9547 565.337 -220 118.969 -242.267 -1128.91 ENERGY: 534100 6274.8469 12142.2699 4902.6090 266.9091 -113445.9060 1186.7938 1.5683 0.0000 35197.9339 -53472.9751 308.3824 -88670.9090 -53289.0637 308.3102 -12230.1313 144.2846 454447.0490 15.9980 10.8564 SMD 534200 -7.27008 -13.6084 1.05995 0 0 -355.715 PRESSURE: 534200 -11658 277.15 269.93 277.15 -11923.9 -348.828 270.834 -362.545 -13399.7 GPRESSURE: 534200 462.624 61.3665 276.797 170.207 391.146 -188.031 199.319 -254.838 -1316.21 PRESSAVG: 534200 542.643 71.6572 109.617 71.6572 574.774 -40.7763 107.702 -44.583 -1070.56 GPRESSAVG: 534200 545.018 75.262 111.96 67.3732 571.771 -40.2878 119.876 -47.6565 -1065.89 ENERGY: 534200 6312.9604 12189.8614 4995.9585 256.2356 -113631.2553 1246.7048 2.1015 0.0000 35168.2911 -53459.1421 308.1227 -88627.4331 -53277.9825 308.0558 -12327.1742 -154.1469 453506.0201 15.6188 16.9666 SMD 534300 -7.67505 -13.5607 1.12244 0 0 -377.771 PRESSURE: 534300 -12072.1 0.92945 442.703 0.92945 -11430.9 -216.963 437.479 -214.864 -13756.5 GPRESSURE: 534300 334.987 176.522 219.938 -104.485 523.17 -222.412 11.6678 -89.6347 -1614.48 PRESSAVG: 534300 590.12 -38.8878 167.035 -38.8878 588.45 -124.214 161.808 -129.75 -1145.48 GPRESSAVG: 534300 593.163 -30.8475 151.434 -38.4679 590.819 -125.205 149.989 -132.113 -1147 ENERGY: 534300 6237.2683 12323.8368 4937.4322 234.8548 -113378.9360 938.0157 4.9905 0.0000 35144.1659 -53558.3718 307.9113 -88702.5378 -53375.9952 308.4010 -12419.8591 -252.1064 454063.8422 11.0318 12.3263 SMD 534400 -7.24201 -13.5362 1.11338 0 0 -374.972 PRESSURE: 534400 -11479.4 200.713 -33.3778 200.713 -11898.1 -20.0609 -21.4133 -22.1039 -13107.3 GPRESSURE: 534400 630.804 135.201 -137.921 78.1431 290.022 274.402 -134.661 80.1717 -937.931 PRESSAVG: 534400 612.478 -21.5247 -27.629 -21.5247 524.695 55.7793 -24.0419 58.272 -1083.98 GPRESSAVG: 534400 609.939 -24.6105 -20.6422 -22.1689 525.489 57.4478 -30.6049 65.5295 -1082.1 ENERGY: 534400 6287.8345 12188.2800 4943.9817 285.8431 -113449.4752 997.4160 6.6707 0.0000 35135.4963 -53603.9527 307.8354 -88739.4491 -53424.9321 307.9300 -12161.6064 -5.7015 454087.6928 17.7317 17.7763 SMD 534500 -7.5797 -13.3024 1.12107 0 0 -377.991 PRESSURE: 534500 -11122.1 -444.976 195.268 -444.976 -11443.1 -240.113 193.112 -246.082 -13376.6 GPRESSURE: 534500 898.078 -53.9926 236.453 -217.251 984.187 -409.769 292.945 -382.557 -951.907 PRESSAVG: 534500 604.476 -183.823 100.17 -183.823 538.757 -80.269 100.831 -80.5673 -1192.39 GPRESSAVG: 534500 603.86 -189.827 102.162 -178.99 544.35 -74.6841 103.369 -92.0311 -1192.75 ENERGY: 534500 6274.6532 12153.7959 5000.8348 257.5233 -113550.4232 1181.5094 4.2225 0.0000 35060.5100 -53617.3741 307.1784 -88677.8841 -53430.5291 307.5869 -11980.6026 310.1195 453625.2104 -16.3843 -14.8467 SMD 534600 -7.30475 -13.7045 1.04528 0 0 -352.008 PRESSURE: 534600 -11261.6 -356.959 75.8867 -356.959 -11982.9 -409.006 88.1733 -417.481 -13310.6 GPRESSURE: 534600 683.714 -75.1606 78.2004 -16.2935 482.327 -159 -28.1116 -176.981 -1039.69 PRESSAVG: 534600 716.374 -69.8771 65.5244 -69.8771 517.799 -52.5975 67.6702 -57.8697 -1215.46 GPRESSAVG: 534600 717.912 -79.5244 77.8269 -64.4574 516.505 -59.8486 62.4825 -51.6844 -1211.23 ENERGY: 534600 6387.7265 12199.5871 4995.7260 245.6943 -113433.0222 1184.6177 3.1564 0.0000 34862.4355 -53554.0786 305.4430 -88416.5141 -53380.3871 307.4246 -12185.0119 42.1168 454091.3050 6.2374 7.7274 SMD 534700 -7.00394 -13.4037 1.36622 0 0 -463.85 PRESSURE: 534700 -11814.8 -365.188 47.2895 -365.188 -12065.7 -392.626 62.4689 -398.298 -13422.9 GPRESSURE: 534700 586.956 -313.797 44.2434 -215.495 470.318 -212.161 76.4468 -50.2549 -1132.33 PRESSAVG: 534700 501.416 -176.707 47.4129 -176.707 625.101 -12.5492 55.2646 -11.5651 -1110.03 GPRESSAVG: 534700 502.72 -170.094 42.4602 -183.21 635.044 -16.1055 66.8189 -12.8363 -1119.43 ENERGY: 534700 6332.7348 12081.5244 4971.3567 253.8165 -113289.2173 1012.3998 2.9313 0.0000 35151.8889 -53482.5648 307.9790 -88634.4538 -53297.2772 307.4860 -12434.4680 -25.0192 454696.3189 5.4957 6.1110 SMD 534800 -7.30321 -13.4624 1.20656 0 0 -408.731 PRESSURE: 534800 -11678.7 -378.8 210.027 -378.8 -11604.4 -616.95 220.419 -615.968 -13835.4 GPRESSURE: 534800 571.986 -206.516 146.809 -70.8974 596.95 -331.002 232.925 -275.448 -1315.25 PRESSAVG: 534800 580.165 -175.764 37.0887 -175.764 622.061 -136.43 49.0366 -135.531 -1201.15 GPRESSAVG: 534800 585.715 -168.33 37.8825 -183.811 609.762 -143.867 44.4788 -124.92 -1196.7 ENERGY: 534800 6276.3802 12190.4430 5016.7226 264.9415 -113577.9945 1212.3976 3.0535 0.0000 35172.6775 -53441.3785 308.1611 -88614.0560 -53255.8596 307.8169 -12372.8294 -48.7728 454319.0009 0.3572 -0.4062 SMD 534900 -7.34973 -13.4646 1.09411 0 0 -370.015 PRESSURE: 534900 -11067.7 -158.483 340.271 -158.483 -11928 -331.798 339.54 -328.954 -13168.5 GPRESSURE: 534900 868.314 240.587 186.576 135.822 417.724 -305.687 385.513 -168.071 -1022.84 PRESSAVG: 534900 580.859 -92.9997 121.787 -92.9997 679.261 -178.761 131.883 -187.479 -1277.55 GPRESSAVG: 534900 573.919 -101.278 113.175 -85.8866 681.246 -178.075 126.347 -187.311 -1279.39 ENERGY: 534900 6306.9606 12226.6396 5000.6480 257.1223 -113704.2772 1367.7102 2.1131 0.0000 35085.6805 -53457.4029 307.3989 -88543.0833 -53278.1046 307.8618 -12054.7476 87.7343 454325.9077 -5.8084 -8.0734 SMD 535000 -7.50088 -13.3314 0.932002 0 0 -314.046 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 535000 -11642.1 -763.091 232.184 -763.091 -11506.9 -388.814 230.277 -381.568 -12981.3 GPRESSURE: 535000 797.713 -228.809 188.085 -348.672 740.514 -198.317 319.914 8.08321 -978.304 PRESSAVG: 535000 684.227 -233.166 146.816 -233.166 453.994 -163.168 143.52 -159.428 -1216.39 GPRESSAVG: 535000 688.991 -234.236 153.425 -220.173 453.152 -158.409 150.369 -174.472 -1214.92 TIMING: 535000 CPU: 12203.4, 0.0228727/step Wall: 12203.4, 0.0228727/step, 34.722 hours remaining, 176.097656 MB of memory 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 6339.4577 12220.1305 5024.8421 250.9775 -113739.4000 1362.5853 3.3529 0.0000 35083.2564 -53454.7976 307.3777 -88538.0541 -53277.5998 308.1274 -12043.4201 186.6411 453614.8272 -26.0571 -24.2600 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 -7.09701 -13.4882 1.10572 0 0 -374.741 PRESSURE: 535100 -12038.2 -149.014 182.607 -149.014 -11908 -257.253 195.212 -254.561 -13636.5 GPRESSURE: 535100 292.279 -55.5889 -36.1589 -324.64 361.647 -172.154 73.1156 -38.1571 -1405.49 PRESSAVG: 535100 657.25 -200.418 102.036 -200.418 579.538 -105.62 105.873 -97.7457 -1150.02 GPRESSAVG: 535100 657.642 -199.857 97.3865 -222.28 583.051 -96.9779 107.448 -95.6279 -1152.17 ENERGY: 535100 6350.9650 12187.5629 5044.2865 243.4646 -113520.4155 1023.0212 6.0900 0.0000 35160.3532 -53504.6721 308.0531 -88665.0253 -53324.2164 308.5975 -12527.5757 -250.5210 454367.9428 28.9244 29.5081 SMD 535200 -7.06837 -13.2564 0.922215 0 0 -311.341 PRESSURE: 535200 -11242.6 -451.592 136.008 -451.592 -11869 -371.582 137.754 -368.761 -13403.4 GPRESSURE: 535200 1068.38 -258.52 -5.19196 -365.643 562.506 -331.449 210.867 -276.16 -980.081 PRESSAVG: 535200 540.721 -226.718 108.125 -226.718 592.707 -98.5445 116.455 -93.3637 -1174.6 GPRESSAVG: 535200 538.137 -222.12 107.744 -220.754 591.246 -105.228 106.965 -89.1278 -1175.59 ENERGY: 535200 6290.2346 12208.6732 5060.1142 252.1864 -113397.9444 1132.7493 3.8359 0.0000 34954.8217 -53495.3291 306.2524 -88450.1508 -53308.5664 307.8981 -12171.6594 216.9357 454476.3138 -13.7237 -15.4032 SMD 535300 -7.26042 -13.4942 0.617257 0 0 -205.747 PRESSURE: 535300 -11535.6 -409.024 -132.946 -409.024 -11544.3 -130.926 -131.88 -136.829 -13363 GPRESSURE: 535300 702.059 -331.587 -199.256 -388.797 840.632 -198.646 -182.076 -140.109 -954.252 PRESSAVG: 535300 649.428 -173.691 31.4058 -173.691 528.727 -117.279 32.3332 -118.995 -1178.92 GPRESSAVG: 535300 641.831 -169.672 32.9082 -170.71 531.752 -120.896 47.1948 -120.52 -1176.57 ENERGY: 535300 6320.0001 12254.4045 5022.3218 245.8694 -113555.9231 1161.4335 2.3335 0.0000 35092.6963 -53456.8639 307.4604 -88549.5601 -53271.4216 307.5064 -12147.5970 196.1466 454392.6337 -0.2545 -0.9941 SMD 535400 -7.16671 -13.3194 0.692374 0 0 -232.19 PRESSURE: 535400 -12053.7 -376.556 250.284 -376.556 -12233.7 -159.329 245.616 -156.317 -13871.3 GPRESSURE: 535400 203.936 -220.022 172.267 -350.063 37.6658 -81.1665 200.319 -59.9086 -1600.33 PRESSAVG: 535400 643.379 -206.022 97.3579 -206.022 578.006 26.6978 94.9722 24.6537 -1189.45 GPRESSAVG: 535400 652.544 -210.848 98.5034 -204.276 579.45 31.4744 89.8734 32.3507 -1186.59 ENERGY: 535400 6384.0559 12270.5187 4988.1187 268.9680 -113292.3499 899.8765 2.7555 0.0000 35015.5144 -53462.5422 306.7842 -88478.0566 -53285.4228 308.1671 -12719.5639 -452.9090 455658.2099 10.6458 15.1345 SMD 535500 -7.01419 -13.1522 1.22576 0 0 -417.833 PRESSURE: 535500 -11584.1 -484.414 123.261 -484.414 -11981.1 -335.644 116.398 -324.971 -13229.7 GPRESSURE: 535500 783.881 -460.862 113.925 -216.083 500.165 -292.05 95.456 -252.772 -1197.84 PRESSAVG: 535500 632.618 -198.854 49.5963 -198.854 480.406 -111.004 47.5778 -109.547 -1132.45 GPRESSAVG: 535500 632.857 -196.862 45.8966 -201.537 476.137 -110.029 42.2126 -111.807 -1138.12 ENERGY: 535500 6354.6651 12246.2383 5004.7201 267.9016 -113323.2526 1053.6053 2.0899 0.0000 34915.5250 -53478.5073 305.9081 -88394.0323 -53294.4528 307.8388 -12264.9954 28.7351 454056.5290 -6.4739 -9.7076 SMD 535600 -7.26538 -13.3864 0.961798 0 0 -326.481 PRESSURE: 535600 -11669.2 -360.764 -79.4436 -360.764 -12091.2 -13.265 -78.2761 -16.8176 -13295.8 GPRESSURE: 535600 592.133 -294.894 -106.729 -333.902 425.065 175.562 -140.803 152.455 -1256.71 PRESSAVG: 535600 622.993 -314.711 28.5639 -314.711 525.076 -54.8006 27.6154 -54.3401 -1138.93 GPRESSAVG: 535600 615.979 -302.809 28.1745 -308.964 528.54 -52.6698 30.9889 -67.6673 -1133.5 ENERGY: 535600 6407.8473 12264.6927 5026.9829 233.8704 -113521.5459 1079.5951 2.6429 0.0000 35009.9855 -53495.9290 306.7357 -88505.9144 -53316.1572 307.7374 -12352.0953 -79.8359 453437.6527 3.0461 3.6717 SMD 535700 -6.98255 -13.0542 1.18865 0 0 -405.636 PRESSURE: 535700 -11772.5 -294.243 -237.728 -294.243 -11740.8 -276.962 -248.288 -278.221 -13380.8 GPRESSURE: 535700 110.911 -307.858 -111.867 -116.023 469.081 -106.162 -31.293 -256.47 -1262.1 PRESSAVG: 535700 685.326 -244.846 0.820327 -244.846 584.172 -102.149 0.602583 -108.014 -1255.98 GPRESSAVG: 535700 680.855 -251.815 2.2597 -244.39 581.87 -97.4034 11.6378 -101.733 -1258.64 ENERGY: 535700 6310.0375 12202.8147 5059.0192 258.4643 -113398.1511 903.9696 2.7326 0.0000 35242.8887 -53418.2244 308.7763 -88661.1132 -53234.4892 308.3425 -12298.0585 -227.3679 454117.6502 4.5055 1.3629 SMD 535800 -7.02937 -13.4295 0.926295 0 0 -314.842 PRESSURE: 535800 -11663.4 -578.974 -350.017 -578.974 -12042.2 -77.6544 -347.311 -79.4093 -13266.7 GPRESSURE: 535800 448.378 -298.388 -132.484 -264.936 176.256 75.4195 -98.7891 -75.4898 -1040.88 PRESSAVG: 535800 592.761 -198.47 -42.3508 -198.47 618.653 -8.35177 -46.639 -8.4757 -1126.21 GPRESSAVG: 535800 604.162 -208.967 -32.1212 -197.885 611.099 -24.4401 -53.4392 -4.10401 -1126.57 ENERGY: 535800 6407.6588 12197.9445 5078.6113 270.9968 -113380.3975 1062.7304 1.9532 0.0000 34964.5910 -53395.9116 306.3380 -88360.5026 -53212.0607 308.1395 -12324.1288 -138.7473 455042.3380 28.4009 29.5632 SMD 535900 -6.75182 -12.9521 1.23818 0 0 -423.536 PRESSURE: 535900 -11475.4 -399.584 -449.573 -399.584 -11691.5 -23.9861 -442.279 -16.2093 -13279.7 GPRESSURE: 535900 644.035 -137.707 -271.002 -165.812 585.03 10.7405 -209.045 -8.2337 -1354.02 PRESSAVG: 535900 571.25 -200.405 -34.5403 -200.405 668.396 -7.71723 -34.3937 1.20135 -1341.91 GPRESSAVG: 535900 564.64 -186.303 -45.3371 -209.227 674.045 -5.55837 -41.0125 -1.73636 -1341.3 ENERGY: 535900 6324.9198 12228.3141 4991.6963 253.9164 -113625.6332 1207.1174 2.6477 0.0000 35198.9232 -53418.0983 308.3911 -88617.0215 -53234.7725 307.8046 -12148.8677 -41.6509 455066.3562 -34.0876 -34.2052 SMD 536000 -7.18625 -12.8683 1.06398 0 0 -363.369 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 536000 -11306.8 -415.633 251.707 -415.633 -11910.2 115.389 255.543 121.66 -13565.7 GPRESSURE: 536000 755.084 -171.077 255.166 -410.35 517.645 33.0704 233.607 -51.7353 -1438.06 PRESSAVG: 536000 611.103 -183.58 -60.0817 -183.58 581.838 -141.041 -56.8665 -131.964 -1189.91 GPRESSAVG: 536000 612.557 -202.266 -54.4126 -168.83 585.862 -148.211 -60.5423 -130.827 -1189.84 TIMING: 536000 CPU: 12226.3, 0.0229078/step Wall: 12226.3, 0.0229078/step, 34.769 hours remaining, 176.097656 MB of memory 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 6295.5677 12276.5926 5028.7156 261.7932 -113459.0049 1034.2186 4.4196 0.0000 35185.0287 -53372.6689 308.2693 -88557.6976 -53191.6350 308.4658 -12260.8949 -55.1114 454599.5643 1.0114 2.8588 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 -7.00224 -12.9016 0.837184 0 0 -284.928 PRESSURE: 536100 -11682.7 -91.0714 440.914 -91.0714 -11728.5 -315.736 450.136 -311.356 -13561.1 GPRESSURE: 536100 417.895 117.338 115.773 -267.958 499.529 -225.41 211.983 -95.0062 -1392.6 PRESSAVG: 536100 700.435 -136.315 -11.52 -136.315 605.48 31.7001 -4.04975 37.5452 -1199.1 GPRESSAVG: 536100 697.448 -127.924 -15.741 -152.639 602.818 36.6932 1.70112 32.6394 -1194.56 ENERGY: 536100 6345.2172 12227.0772 5067.1003 259.2990 -113337.5210 1066.6760 5.2016 0.0000 35045.0984 -53321.8510 307.0434 -88366.9495 -53136.8244 308.1410 -12324.0919 -158.3918 454536.6679 35.6059 35.2372 SMD 536200 -6.9279 -13.0383 0.994115 0 0 -339.792 PRESSURE: 536200 -11650.7 206.825 101.923 206.825 -11602 -369.677 111.271 -370.815 -13341.6 GPRESSURE: 536200 714.972 -173.857 91.1053 61.8718 480.348 -230.974 133.97 -138.734 -1405.45 PRESSAVG: 536200 626.129 -146.044 49.0859 -146.044 658.299 -70.6688 61.5779 -73.2359 -1323.69 GPRESSAVG: 536200 629.515 -138.325 43.8386 -149.177 653.468 -71.1647 64.4708 -73.9364 -1321.05 ENERGY: 536200 6310.0557 12227.3416 5001.0738 238.4630 -113689.5681 1290.9699 3.5627 0.0000 35284.0654 -53334.0359 309.1370 -88618.1013 -53147.3881 308.6905 -12198.0927 -70.0434 454490.1472 -13.0878 -12.6895 LDB: ============= START OF LOAD BALANCING ============== 12239.6 LDB: ============== END OF LOAD BALANCING =============== 12239.6 SMD 536300 -6.8311 -13.1833 0.934293 0 0 -319.358 PRESSURE: 536300 -11647.2 -44.9089 -108.586 -44.9089 -11793.2 -7.34749 -100.124 -17.4806 -13226.4 GPRESSURE: 536300 750.467 -154.549 1.56669 -174.433 549.528 178.331 -243.106 135.539 -1007.82 PRESSAVG: 536300 619.337 -110.754 -51.3476 -110.754 602.515 2.55349 -44.0213 -2.65389 -1217.84 GPRESSAVG: 536300 618.778 -113.78 -43.369 -99.984 608.757 12.0703 -52.4836 -11.1456 -1221.67 ENERGY: 536300 6409.4657 12110.1392 5069.8830 257.3061 -113343.9087 1142.6259 2.1470 0.0000 34926.6195 -53425.7223 306.0053 -88352.3419 -53241.3182 308.3386 -12222.2791 97.3919 454708.6402 1.3362 1.9538 LDB: ============= START OF LOAD BALANCING ============== 12242 LDB: TIME 12242 LOAD: AVG 1.57546 MAX 1.63191 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2921 LDB: TIME 12242 LOAD: AVG 1.57546 MAX 1.63191 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2921 LDB: ============== END OF LOAD BALANCING =============== 12242 SMD 536400 -7.24174 -13.2226 1.43035 0 0 -492.034 PRESSURE: 536400 -11981.6 -571.188 -3.56437 -571.188 -11837.1 -144.587 -2.85192 -134.549 -13770.1 GPRESSURE: 536400 196.299 -547.725 112.487 -360.033 408.165 14.0189 8.49821 -39.9629 -1555.22 PRESSAVG: 536400 573.888 -110.841 9.83912 -110.841 443.525 -23.5032 14.3988 -21.5709 -1103.25 GPRESSAVG: 536400 567.604 -103.588 16.0794 -114.309 446.181 -28.1905 21.4638 -7.93317 -1106.7 ENERGY: 536400 6370.9233 12289.6703 4988.7911 247.0338 -113345.4664 1000.8339 1.4865 0.0000 35059.9756 -53386.7519 307.1737 -88446.7275 -53206.2245 307.5268 -12529.5936 -316.9183 455071.7708 -28.6118 -30.9706 SMD 536500 -7.03841 -13.1889 1.22933 0 0 -422.548 PRESSURE: 536500 -11092.3 -434.402 -229.558 -434.402 -11475.7 -33.7246 -229.536 -29.3862 -13638.6 GPRESSURE: 536500 1023.55 -436.479 -20.4592 -203.662 1095.79 -69.7884 -66.7843 -119.5 -850.807 PRESSAVG: 536500 555.514 -181.945 -36.2204 -181.945 551.346 -22.9504 -31.1403 -22.5522 -1152.88 GPRESSAVG: 536500 559.96 -191.507 -41.8463 -183.153 559.367 -21.7925 -31.0554 -20.4121 -1151.82 ENERGY: 536500 6451.7807 12158.9444 5023.3596 240.9577 -113566.1890 1192.0141 0.8202 0.0000 35220.3256 -53277.9867 308.5786 -88498.3123 -53096.0316 308.8155 -12068.8577 422.8448 454335.7472 -15.3391 -10.8293 SMD 536600 -7.1685 -13.2895 0.903343 0 0 -309.648 PRESSURE: 536600 -11715.6 -105.177 -117.352 -105.177 -11662.2 -36.4123 -119.234 -46.5357 -13205.6 GPRESSURE: 536600 653.067 -61.3257 13.3749 -173.303 702.318 -48.5801 122.813 -170.356 -1120.55 PRESSAVG: 536600 527.978 -133.914 -14.4955 -133.914 525.023 -123.445 -15.5612 -124.401 -1057.73 GPRESSAVG: 536600 534.229 -133.519 -23.7267 -141.224 524.871 -121.831 -15.159 -140.647 -1060.29 ENERGY: 536600 6370.5309 12266.3214 4979.9273 247.0466 -113328.3888 990.4616 1.1279 0.0000 35077.5695 -53395.4037 307.3278 -88472.9732 -53209.8184 308.3979 -12194.4558 78.2777 454334.9220 -1.5761 -0.3970 SMD 536700 -7.41899 -13.142 0.985434 0 0 -338.514 PRESSURE: 536700 -11607.9 -120.321 -646.502 -120.321 -12197.5 222.156 -650.501 218.258 -13337.3 GPRESSURE: 536700 544.202 -138.562 -422.161 -47.8118 368.418 121.259 -327.125 -20.1217 -1294.73 PRESSAVG: 536700 644.085 -139.027 -37.4616 -139.027 634.649 -42.9589 -37.3965 -55.1978 -1199.06 GPRESSAVG: 536700 642.274 -140.065 -33.2619 -136.207 618.781 -52.889 -34.1012 -49.2363 -1201.19 ENERGY: 536700 6397.9067 12170.2311 4951.5717 228.8945 -113385.3257 1030.5009 1.0228 0.0000 35309.6781 -53295.5199 309.3614 -88605.1980 -53113.1952 308.1547 -12380.9109 -127.3705 454241.2497 26.5566 19.9555 SMD 536800 -7.05165 -13.2703 0.81323 0 0 -279.038 PRESSURE: 536800 -11849.9 191.007 -235.733 191.007 -11919.5 -322.552 -229.987 -331.938 -13331.3 GPRESSURE: 536800 336.278 208.157 -155.622 52.1848 644.452 -296.955 32.9828 -312.699 -1013.25 PRESSAVG: 536800 676.942 -34.04 -170.085 -34.04 536.591 -43.1315 -173.485 -50.9855 -1235.64 GPRESSAVG: 536800 675.606 -29.1853 -174.869 -38.9999 542.357 -40.8526 -167.702 -42.1644 -1232.65 ENERGY: 536800 6446.4836 12137.9721 5025.8420 250.9630 -113319.2697 937.0292 1.3971 0.0000 35376.8881 -53142.6946 309.9503 -88519.5826 -52956.6113 309.1054 -12366.8980 -10.8399 454169.5443 -7.3680 -4.8948 SMD 536900 -7.29834 -13.0603 0.976198 0 0 -336 PRESSURE: 536900 -11904.5 80.7961 145.367 80.7961 -11961.2 -131.158 153.964 -146.973 -13659.1 GPRESSURE: 536900 402.377 35.5746 217.505 -97.3478 392.745 -171.677 -44.605 -119.042 -1637.43 PRESSAVG: 536900 550.612 -13.5762 -86.5593 -13.5762 632.968 -115.784 -78.3854 -129.537 -1209.96 GPRESSAVG: 536900 547.142 -21.2201 -89.0946 -3.62836 635.851 -110.208 -79.7347 -130.903 -1201.75 ENERGY: 536900 6330.2956 12299.4830 5026.3305 256.4836 -113117.0570 826.6000 2.4706 0.0000 35247.4646 -53127.9291 308.8164 -88375.3937 -52942.2408 308.5642 -12508.2504 -280.7698 455664.5984 -8.7927 -6.2526 SMD 537000 -7.19983 -12.6766 1.19957 0 0 -413.946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 537000 -11376 -166.006 -51.4602 -166.006 -11405.8 81.1499 -42.9343 79.2506 -13839.1 GPRESSURE: 537000 804.223 -195.679 58.8522 -14.9652 910.942 -64.5709 -17.6196 -10.5218 -1378.1 PRESSAVG: 537000 653.827 -6.99561 103.229 -6.99561 679.308 46.2994 109.891 38.5742 -1320.64 GPRESSAVG: 537000 651.557 -13.5735 115.219 -2.1122 678.43 45.2153 107.188 37.6013 -1325.14 TIMING: 537000 CPU: 12249.4, 0.0230551/step Wall: 12249.4, 0.0230551/step, 34.986 hours remaining, 176.097656 MB of memory 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 6402.2355 12170.4879 5016.6734 254.7777 -113272.6677 1004.2293 1.3631 0.0000 35207.5786 -53215.3223 308.4669 -88422.9009 -53037.5045 308.4691 -12206.9355 112.3541 453696.4516 4.1646 1.6155 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 -7.14553 -13.2687 1.09898 0 0 -379.349 PRESSURE: 537100 -11694.6 -356.767 -46.3074 -356.767 -11407.6 -74.0815 -33.2362 -76.6807 -13899.4 GPRESSURE: 537100 498.775 -301.222 127.444 -191.134 839.342 83.8924 65.4451 1.44943 -1648.34 PRESSAVG: 537100 723.89 -18.5024 -97.2792 -18.5024 637.774 20.108 -89.0379 19.578 -1256.17 GPRESSAVG: 537100 723.773 -0.761128 -97.1778 -34.3466 628.293 27.0125 -87.6611 6.62143 -1262.28 ENERGY: 537100 6485.1435 12237.8648 5030.4610 242.1170 -113685.8879 1213.8927 1.1661 0.0000 35233.5532 -53241.6895 308.6945 -88475.2427 -53053.6182 309.1572 -12333.8299 -103.4080 453926.6658 35.1636 29.9275 SMD 537200 -7.09468 -12.9534 0.92647 0 0 -319.767 PRESSURE: 537200 -11344.6 229.527 -374.588 229.527 -11934.3 -260.578 -363.364 -273.524 -13755 GPRESSURE: 537200 831.658 -26.6485 -53.4895 195.415 540.726 -89.2147 -116.935 -154.61 -1447.49 PRESSAVG: 537200 787.394 8.8233 -136.35 8.8233 584.944 86.5804 -119.77 74.216 -1341.99 GPRESSAVG: 537200 787.865 4.35024 -134.653 18.8748 592.232 73.2205 -110.023 83.6418 -1336.65 ENERGY: 537200 6439.4850 12261.3286 5034.3664 252.0220 -113548.6301 1117.8699 1.6316 0.0000 35101.9755 -53339.9510 307.5417 -88441.9266 -53152.4936 309.2450 -12344.6187 -25.0342 454133.2947 10.1163 14.4836 SMD 537300 -7.01939 -12.9039 0.856162 0 0 -295.69 PRESSURE: 537300 -11578.8 140.517 222.813 140.517 -11276.7 52.1629 230.72 44.4374 -13568.7 GPRESSURE: 537300 820.776 -156.181 149.393 60.4275 962.579 -63.606 113.676 74.6406 -962.969 PRESSAVG: 537300 638.65 26.6949 -114.627 26.6949 593.255 55.6392 -106.842 47.6389 -1278.37 GPRESSAVG: 537300 640.569 14.8851 -107.027 30.9324 595.003 62.056 -128.677 45.044 -1274.58 ENERGY: 537300 6291.6510 12227.5415 5013.0669 257.2302 -113451.7949 1072.6831 2.4822 0.0000 35214.4869 -53372.6531 308.5274 -88587.1400 -53189.0696 308.8368 -12141.4169 273.4621 453302.9177 -15.4891 -13.0028 SMD 537400 -7.046 -13.0766 0.961632 0 0 -332.677 PRESSURE: 537400 -11855.4 -309.047 -96.7368 -309.047 -11547.4 376.851 -85.1019 375.265 -13653.3 GPRESSURE: 537400 358.327 -159.596 -92.8732 -144.649 392.461 184.916 -115.72 174.836 -1615.11 PRESSAVG: 537400 595.769 12.5553 -73.3883 12.5553 632.481 45.9712 -64.927 43.1858 -1229.85 GPRESSAVG: 537400 596.333 17.4092 -83.3894 5.66337 634.114 40.0193 -56.9784 45.5229 -1233.79 ENERGY: 537400 6411.4924 12300.6526 4969.7994 240.6162 -113205.2796 940.1486 3.3788 0.0000 34893.5714 -53445.6202 305.7158 -88339.1916 -53257.6435 307.9123 -12352.0635 -288.1060 454324.2428 -0.5317 -1.1148 SMD 537500 -6.92962 -13.0737 1.09842 0 0 -380.542 PRESSURE: 537500 -11735.9 -139.742 -253.727 -139.742 -11662 86.8669 -239.992 81.5052 -13165.3 GPRESSURE: 537500 548.447 -28.1111 -242.091 49.4443 394.494 30.4877 -132.69 15.8222 -1172.35 PRESSAVG: 537500 444.548 -68.0657 -85.9911 -68.0657 761.762 -14.2368 -69.3392 -21.0026 -1130.46 GPRESSAVG: 537500 448.619 -58.7957 -87.1847 -68.4021 754.852 -10.0857 -68.0807 -16.4126 -1131.51 ENERGY: 537500 6259.7417 12185.0338 4996.3373 229.4712 -113286.4474 969.5546 4.0534 0.0000 35138.4837 -53503.7718 307.8615 -88642.2555 -53316.0137 307.9638 -12187.6945 -76.4688 453866.9734 25.2821 23.9886 SMD 537600 -6.95917 -13.236 1.13283 0 0 -392.845 PRESSURE: 537600 -11829.9 -379.289 228.59 -379.289 -11468.7 208.347 242.603 195.97 -13288.6 GPRESSURE: 537600 511.326 -243.074 259.988 -217.854 653.529 -20.4785 274.065 -74.1269 -1221.4 PRESSAVG: 537600 419.862 -28.375 20.0307 -28.375 698.155 183.647 31.6608 176.514 -1185.88 GPRESSAVG: 537600 414.526 -30.3257 28.4094 -21.7832 701.922 187.696 30.8694 163.064 -1187.5 ENERGY: 537600 6329.3155 12306.9420 5002.1616 250.2513 -113753.9522 1234.1381 4.5763 0.0000 35157.0611 -53469.5063 308.0243 -88626.5673 -53285.2385 308.3122 -12195.7426 -18.8483 453498.4981 -22.6200 -23.6839 SMD 537700 -7.06716 -12.9151 0.917244 0 0 -318.299 PRESSURE: 537700 -11297.4 -66.5895 88.4826 -66.5895 -11327.6 -26.6223 95.3891 -34.3594 -13517.5 GPRESSURE: 537700 905.649 0.474246 220.622 -14.6424 956.76 -126.679 -20.4329 -86.3209 -1076.73 PRESSAVG: 537700 524.751 7.81991 5.18441 7.81991 733.683 34.6611 14.1157 27.6193 -1230.19 GPRESSAVG: 537700 526.61 4.65826 -1.24355 -6.27198 728.302 29.3286 17.1504 38.2228 -1229.57 ENERGY: 537700 6331.6814 12255.0525 5046.6865 238.1589 -113640.8961 1459.2015 5.1448 0.0000 34913.8152 -53391.1553 305.8931 -88304.9705 -53218.7693 308.1996 -12047.4859 261.8920 453547.9899 9.4136 8.4459 SMD 537800 -7.25676 -12.6365 0.690776 0 0 -239.972 PRESSURE: 537800 -11780 -189.128 125.454 -189.128 -11618.9 -36.5648 122.363 -25.6294 -13070.1 GPRESSURE: 537800 314.365 -132.78 247.084 -185.631 603.571 -103.587 402.935 76.2989 -1120.34 PRESSAVG: 537800 543.176 -35.5157 93.4836 -35.5157 713.94 -51.1569 95.6687 -48.7589 -1225.56 GPRESSAVG: 537800 542.636 -37.9428 99.2325 -20.6644 729.39 -49.2775 88.8676 -51.9612 -1226.03 ENERGY: 537800 6319.6397 12176.0224 5041.3895 239.2361 -113289.4801 1059.4430 2.2144 0.0000 35065.9334 -53385.6016 307.2259 -88451.5350 -53207.4004 308.1597 -12156.3262 -67.4697 454676.9480 10.5198 15.3328 SMD 537900 -7.87762 -12.4065 0.759325 0 0 -264.133 PRESSURE: 537900 -11765 276.25 148.885 276.25 -11889.7 -313.36 147.78 -308.954 -13326.2 GPRESSURE: 537900 469.046 176.758 258.884 197.706 272.755 -14.2825 364.477 -113.731 -903.381 PRESSAVG: 537900 508.737 0.79672 45.4009 0.79672 586.116 -101.658 40.187 -94.323 -1102.8 GPRESSAVG: 537900 506.264 7.54308 33.8951 -11.6444 580.394 -98.2321 46.349 -74.7979 -1095.69 ENERGY: 537900 6369.7194 12184.2253 5027.9935 246.4752 -113129.6132 926.2515 1.4078 0.0000 35035.1793 -53338.3612 306.9565 -88373.5406 -53157.6864 307.8095 -12326.9747 -53.8599 456012.5693 -2.6480 -3.0094 SMD 538000 -7.60847 -12.4101 0.529982 0 0 -184.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 538000 -11995.5 25.9468 -162.714 25.9468 -12172.1 -409.8 -153.531 -410.784 -13963.3 GPRESSURE: 538000 396.591 -35.6078 -165.859 49.7866 183.953 -262.279 16.8225 -71.4236 -1668.5 PRESSAVG: 538000 580.389 30.0594 -91.1354 30.0594 558.118 -187.434 -86.8535 -186.588 -1155.29 GPRESSAVG: 538000 584.109 19.1616 -88.0893 36.248 563.091 -177.42 -86.3198 -204.86 -1159.69 TIMING: 538000 CPU: 12272.2, 0.0227954/step Wall: 12272.2, 0.0227954/step, 34.5857 hours remaining, 176.097656 MB of memory 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 6414.7567 12214.1428 5014.8757 237.5653 -113071.3133 856.7060 2.9553 0.0000 34995.6939 -53334.6177 306.6105 -88330.3116 -53152.5875 307.1684 -12710.3259 -362.6536 455844.4129 -5.5954 -4.1641 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 -7.45101 -12.5516 0.900268 0 0 -313.791 PRESSURE: 538100 -11801.8 -298.075 -42.6033 -298.075 -11648.5 -288.781 -38.9405 -290.698 -13111.3 GPRESSURE: 538100 639.195 -307.084 -231.918 -306.371 795.228 -246.755 -269.484 -137.649 -867.609 PRESSAVG: 538100 605.279 -40.3298 -66.2533 -40.3298 515.266 -67.9871 -59.5505 -70.2403 -1177.75 GPRESSAVG: 538100 601.997 -38.5051 -72.0226 -50.3534 509.981 -74.5663 -68.6505 -70.0629 -1176.77 ENERGY: 538100 6384.2724 12122.8007 5008.6543 247.8017 -113546.2113 1313.6871 4.0641 0.0000 35034.5426 -53430.3883 306.9509 -88464.9309 -53249.1657 307.5031 -12187.1931 188.9382 454811.5111 -19.0685 -21.5957 SMD 538200 -7.45115 -12.6521 0.668325 0 0 -233.562 PRESSURE: 538200 -11896.2 -173.063 381.451 -173.063 -11795.8 141.292 388.502 143.27 -13135.6 GPRESSURE: 538200 451.741 -41.9922 287.761 126.16 556.752 344.352 346.65 345.261 -1246.38 PRESSAVG: 538200 577.745 -44.2214 -87.0483 -44.2214 464.445 -95.5831 -82.0219 -98.5492 -1074.32 GPRESSAVG: 538200 577.073 -32.0828 -81.4519 -37.5644 462.752 -99.0971 -82.5086 -98.1286 -1077.46 ENERGY: 538200 6326.4000 12239.8766 5003.7151 244.1960 -113150.3851 944.9547 3.1365 0.0000 34973.2805 -53414.8256 306.4141 -88388.1061 -53239.0899 307.7286 -12275.8655 -79.2971 455073.8349 -10.7114 -12.5441 SMD 538300 -7.05116 -13.0178 0.713692 0 0 -249.67 PRESSURE: 538300 -11779.8 -186.49 4.01596 -186.49 -11601.7 -409.525 9.31364 -409.191 -13296.9 GPRESSURE: 538300 675.953 -72.3587 154.268 -67.9177 471.19 1.5989 174.202 -31.4188 -1092.45 PRESSAVG: 538300 635.782 -8.07869 21.9556 -8.07869 494.416 -129.287 31.0037 -124.747 -1193.07 GPRESSAVG: 538300 633.037 -11.9886 20.0316 0.903029 492.45 -118.132 40.1927 -126.323 -1189.74 ENERGY: 538300 6367.7410 12304.7724 5012.1340 256.8339 -113568.4225 1104.4288 2.2934 0.0000 35179.2225 -53340.9965 308.2185 -88520.2190 -53154.8894 308.0583 -12226.1357 18.2324 453579.9445 -20.9577 -21.4177 SMD 538400 -7.16673 -13.2629 1.03802 0 0 -362.688 PRESSURE: 538400 -11864.6 -102.517 238.271 -102.517 -11747.5 -427.209 240.039 -424.099 -13179 GPRESSURE: 538400 396.173 1.93238 246.326 -85.1455 395.035 4.23405 400.931 -97.5278 -949.26 PRESSAVG: 538400 607.584 -102.572 -84.485 -102.572 622.212 -130.669 -81.4332 -133.059 -1114.78 GPRESSAVG: 538400 602.442 -105.969 -81.5527 -97.9313 625.042 -141.037 -80.6469 -120.374 -1123.79 ENERGY: 538400 6236.5791 12116.9444 5010.5466 259.5791 -112991.3265 977.6759 1.9670 0.0000 34942.5166 -53445.5177 306.1446 -88388.0344 -53262.3152 307.5186 -12263.6753 -52.6839 455187.1815 38.3372 34.5658 SMD 538500 -7.36208 -13.0913 0.984766 0 0 -344.535 PRESSURE: 538500 -11414.1 -554.006 -84.4261 -554.006 -11746.7 -83.2199 -83.119 -76.9946 -12749.4 GPRESSURE: 538500 607.282 -351.714 -146.001 -314.008 439.118 -11.667 -81.2379 -27.7851 -851.365 PRESSAVG: 538500 467.875 -62.9958 88.461 -62.9958 542.675 -58.1029 90.2866 -54.5573 -1161.7 GPRESSAVG: 538500 476.104 -57.1311 87.3665 -74.0277 551.109 -62.447 83.9056 -63.6207 -1160.72 ENERGY: 538500 6355.8792 12262.5845 5029.5125 247.7690 -113782.9806 1445.4355 1.8201 0.0000 35083.1904 -53356.7895 307.3771 -88439.9799 -53173.2619 307.7973 -11970.0791 65.0116 454221.4245 -50.3826 -44.5020 SMD 538600 -6.97286 -13.3185 1.14742 0 0 -401.387 PRESSURE: 538600 -11891.8 -380.201 -265.121 -380.201 -12077.1 252.921 -263.181 261.96 -13598.6 GPRESSURE: 538600 274.339 -218.078 -49.5605 -155.045 108.248 75.7649 32.8423 101.886 -1828.6 PRESSAVG: 538600 563.357 -119.201 60.8485 -119.201 652.874 -58.3264 62.4322 -47.579 -1203.77 GPRESSAVG: 538600 566.33 -124.822 67.5306 -117.554 648.531 -60.3438 65.3333 -49.8598 -1202.3 ENERGY: 538600 6334.7456 12137.8011 5040.2285 256.4437 -113216.4043 924.1559 0.8375 0.0000 35110.7105 -53411.4813 307.6182 -88522.1918 -53225.8665 308.4586 -12522.4936 -482.0050 455060.8015 4.1526 4.1861 SMD 538700 -7.32246 -13.1873 1.10218 0 0 -386.017 PRESSURE: 538700 -11704.8 -417.546 241.954 -417.546 -11704.5 261.501 243.38 276.75 -13714.5 GPRESSURE: 538700 598.491 -152.476 201.856 -168.34 568.325 80.4078 84.241 147.166 -1419.24 PRESSAVG: 538700 610.503 -155.5 -0.140173 -155.5 679.936 -79.2458 2.9588 -71.2253 -1264.37 GPRESSAVG: 538700 610.551 -139.16 -6.84236 -158.352 677.205 -77.6002 2.27788 -64.817 -1254.55 ENERGY: 538700 6324.3181 12276.9050 5030.5290 255.4029 -113350.3203 1152.3623 1.8280 0.0000 35009.1428 -53299.8321 306.7283 -88308.9750 -53119.3459 308.4037 -12374.5945 -84.1429 454763.4461 8.6888 11.0687 SMD 538800 -7.49326 -13.3957 1.18258 0 0 -414.297 PRESSURE: 538800 -11585.2 -3.55352 68.2645 -3.55352 -11773.1 27.3169 67.0974 45.01 -13399.6 GPRESSURE: 538800 698.285 83.616 34.4174 50.4812 982.586 -210.868 52.1547 -56.4257 -1213.92 PRESSAVG: 538800 545.567 -35.8074 135.384 -35.8074 693.004 -40.1577 135.287 -25.6781 -1237.17 GPRESSAVG: 538800 539.393 -46.5297 134.287 -27.89 698.341 -40.4539 139.463 -23.2809 -1239.53 ENERGY: 538800 6244.8801 12119.2646 4970.1482 241.2265 -113447.7197 1210.7180 2.1367 0.0000 35184.3087 -53475.0370 308.2630 -88659.3456 -53288.9308 308.3762 -12252.6409 155.6502 454216.7008 0.4671 -0.5999 SMD 538900 -7.03748 -13.2385 1.01391 0 0 -356.049 PRESSURE: 538900 -11638.1 117.241 65.8992 117.241 -11727.2 303.108 67.3173 312.741 -13716 GPRESSURE: 538900 547.66 58.8986 48.4195 -24.8034 636.21 12.9507 11.9664 187.056 -1515.93 PRESSAVG: 538900 605.551 34.9802 60.8352 34.9802 674.737 -48.7598 64.6783 -33.326 -1252.14 GPRESSAVG: 538900 601.874 32.3464 56.9828 26.5835 665.977 -38.5938 72.8738 -30.0787 -1251.01 ENERGY: 538900 6366.9306 12204.8282 4985.2802 252.9053 -113253.1510 1158.2548 1.7509 0.0000 34880.2235 -53402.9777 305.5988 -88283.2011 -53219.6658 307.4900 -12360.4097 -110.6868 453859.8320 9.3838 5.6143 SMD 539000 -7.4389 -13.0448 0.98434 0 0 -346.124 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 539000 -11726.1 180.231 136.681 180.231 -12064.8 212.929 144.019 217.528 -13560.3 GPRESSURE: 539000 600.385 64.3184 82.9111 155.366 418.604 142.339 295.189 164.48 -1034.6 PRESSAVG: 539000 679.607 55.0536 155.108 55.0536 560.13 15.6281 162.647 22.733 -1214.07 GPRESSAVG: 539000 687.495 52.8261 154.648 64.1615 562.346 7.06751 152.656 13.0578 -1213.89 TIMING: 539000 CPU: 12295, 0.022829/step Wall: 12295, 0.022829/step, 34.6303 hours remaining, 176.097656 MB of memory 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 6334.8771 12078.7604 4990.6359 243.8798 -113197.8127 930.3631 1.6805 0.0000 35107.8723 -53509.7437 307.5933 -88617.6160 -53325.2814 307.2819 -12450.3711 -5.2053 454462.2368 8.5559 11.9820 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 -7.24422 -13.1929 1.27656 0 0 -447.986 PRESSURE: 539100 -11323.8 -223.808 169.213 -223.808 -11978 -174.283 176.258 -164.528 -13464.4 GPRESSURE: 539100 971.014 7.41613 -34.7146 -86.615 474.193 -92.4964 165.784 -50.4218 -1331.44 PRESSAVG: 539100 672.987 38.6921 14.6143 38.6921 550.178 1.68277 22.2985 10.4995 -1179.66 GPRESSAVG: 539100 672.359 50.8715 26.1663 26.4939 542.194 -0.691439 18.0444 13.7028 -1180.14 ENERGY: 539100 6378.2848 12186.8757 4972.0869 233.8439 -113155.0890 1048.5558 3.9587 0.0000 34954.9019 -53376.5814 306.2531 -88331.4833 -53199.6446 307.0384 -12255.4117 37.9205 454271.6646 14.5008 11.4697 SMD 539200 -7.07189 -13.4564 1.07235 0 0 -377.392 PRESSURE: 539200 -11189.7 -65.1998 98.6043 -65.1998 -11803.4 288.687 111.655 291.92 -13381.7 GPRESSURE: 539200 713.075 -69.6993 -55.2231 -40.7311 450.819 83.5591 -28.1945 87.3755 -1361.46 PRESSAVG: 539200 752.952 -4.21869 11.5131 -4.21869 465.336 21.0051 22.0421 29.4033 -1239.25 GPRESSAVG: 539200 746.003 -17.8766 5.10981 -2.34062 468.303 15.7269 29.6749 27.9197 -1242.27 ENERGY: 539200 6279.1182 12038.4077 5030.9642 258.0886 -113318.5869 922.8518 6.0155 0.0000 35508.4471 -53274.6936 311.1029 -88783.1408 -53091.2417 308.4315 -12124.9517 -65.8553 455074.1786 -6.9882 -9.3224 SMD 539300 -6.89314 -13.2802 0.720022 0 0 -255.343 PRESSURE: 539300 -11585 140.649 444.647 140.649 -11910.7 79.5956 459.454 74.8295 -13114.7 GPRESSURE: 539300 736.836 235.199 310.608 81.94 419.522 161.352 425.116 110.816 -882.542 PRESSAVG: 539300 658.707 65.6728 51.1769 65.6728 543.31 13.5865 64.8466 13.5013 -1246.99 GPRESSAVG: 539300 665.066 60.6684 51.9131 64.2965 548.749 29.3747 63.1084 9.5555 -1241.03 ENERGY: 539300 6323.7603 12274.7469 4983.2101 250.0805 -113463.0048 1162.0500 4.2074 0.0000 35203.9203 -53261.0292 308.4349 -88464.9495 -53076.7863 309.2947 -12203.4822 91.2718 454476.8701 -14.9913 -9.0721 SMD 539400 -6.85634 -13.0695 0.772339 0 0 -273.865 PRESSURE: 539400 -12092.1 170.14 211.504 170.14 -12014.6 -56.6053 217.763 -60.8933 -13661.2 GPRESSURE: 539400 379.684 46.504 89.7836 54.6284 397.61 -6.58838 119.296 66.5676 -1693.37 PRESSAVG: 539400 721.671 28.0653 58.4607 28.0653 519.182 -52.8034 66.1395 -56.7921 -1215.9 GPRESSAVG: 539400 722.993 26.86 55.9557 30.1061 514.666 -57.4063 73.437 -52.1478 -1220.91 ENERGY: 539400 6307.8335 12226.0036 4997.5915 241.9689 -113138.5207 1007.9230 3.3904 0.0000 35035.7905 -53318.0195 306.9618 -88353.8099 -53141.2473 308.4319 -12589.2918 -305.3592 455027.0260 8.3167 5.5833 SMD 539500 -6.98142 -13.2657 0.748384 0 0 -265.891 PRESSURE: 539500 -11360.2 82.4504 -133.404 82.4504 -11887.7 -368.135 -134.373 -371.203 -13218.6 GPRESSURE: 539500 767.685 141.513 -102.968 101.926 342.789 -127.771 13.2531 -243.135 -1106.17 PRESSAVG: 539500 658.845 81.2369 34.382 81.2369 601.692 1.5822 37.2528 1.57628 -1281.67 GPRESSAVG: 539500 647.317 93.8914 38.6582 82.487 599.496 0.497719 38.1304 -2.08029 -1279.51 ENERGY: 539500 6247.1572 12040.7302 4978.4117 249.9176 -113054.0756 857.7447 1.5781 0.0000 35410.0939 -53268.4422 310.2412 -88678.5361 -53086.9155 308.9672 -12155.4897 1.4348 454361.3259 -7.0429 -10.8986 SMD 539600 -6.99269 -13.2463 1.34916 0 0 -474.946 PRESSURE: 539600 -11362.4 -172.345 9.55046 -172.345 -11021.8 -109.646 9.93765 -112.072 -12849.1 GPRESSURE: 539600 982.877 5.14523 69.6107 -146.977 1100.22 0.649794 293.226 101.398 -679.693 PRESSAVG: 539600 581.64 -79.5768 28.3598 -79.5768 563.898 -19.7392 31.2595 -24.6771 -1234.95 GPRESSAVG: 539600 589.134 -77.9096 27.6842 -73.5255 578.536 -22.6206 30.0664 -27.6113 -1238.38 ENERGY: 539600 6233.8376 12085.9940 5016.4768 234.0713 -113509.9481 1243.6002 2.1332 0.0000 35507.3655 -53186.4694 311.0935 -88693.8350 -53003.1962 309.0707 -11744.4445 467.8021 452851.7578 -29.8048 -23.5707 SMD 539700 -6.92989 -13.4361 1.63754 0 0 -575.473 PRESSURE: 539700 -12035.9 -61.2602 -26.356 -61.2602 -12014.8 -1.74528 -4.99206 -7.48491 -13704 GPRESSURE: 539700 204.661 -140.325 76.4328 80.8696 177.082 -42.7701 135.921 -59.5223 -1531.57 PRESSAVG: 539700 548.401 -10.6103 54.5383 -10.6103 559.254 2.79744 62.0226 -1.90614 -1064.36 GPRESSAVG: 539700 558.65 -21.2654 63.7547 -21.6455 558.275 4.3508 56.9839 -1.32282 -1065.88 ENERGY: 539700 6314.4887 12201.8904 5054.3675 252.0824 -113225.0840 793.9787 3.9691 0.0000 35465.3612 -53138.9462 310.7254 -88604.3074 -52954.8187 309.9677 -12584.8988 -383.2748 453749.1343 14.4308 17.0162 SMD 539800 -6.9369 -13.234 1.25502 0 0 -442.936 PRESSURE: 539800 -11882.3 257.406 -125.208 257.406 -12222.8 298.124 -111.754 294.706 -13980 GPRESSURE: 539800 302.725 226.789 -125.727 335.774 404.895 209.721 1.9591 163.478 -1741.93 PRESSAVG: 539800 664.58 8.42489 -94.1688 8.42489 623.731 23.341 -76.5891 18.8072 -1257.91 GPRESSAVG: 539800 652.4 11.9549 -101.152 9.72663 621.701 18.5228 -82.1289 21.3788 -1247.77 ENERGY: 539800 6220.5386 12281.8455 5009.6499 261.6036 -113185.4188 1024.0922 2.8249 0.0000 35229.8616 -53155.0025 308.6621 -88384.8641 -52967.8331 309.1395 -12695.0160 -344.7689 453944.3342 10.1343 8.7760 SMD 539900 -6.80726 -13.2207 1.17395 0 0 -415.119 PRESSURE: 539900 -11339.1 40.2575 -69.014 40.2575 -11770.4 204.128 -44.7149 193.264 -13705.9 GPRESSURE: 539900 789.605 -186.146 -74.3655 3.25359 578.475 128.024 -1.52999 140.757 -1347.17 PRESSAVG: 539900 830.546 32.2542 0.635354 32.2542 513.345 -1.41316 19.7235 -10.0299 -1254.76 GPRESSAVG: 539900 830.843 36.9032 -12.28 35.9863 507.526 4.36754 14.6168 -5.31154 -1267.21 ENERGY: 539900 6359.3957 12134.3767 5034.9323 238.2516 -113117.1480 1056.7124 2.7185 0.0000 35204.0761 -53086.6848 308.4362 -88290.7609 -52912.7594 308.8276 -12271.8053 6.9702 453733.2514 29.7111 23.7208 SMDTITLE: TS CURRENT_POSITION FORCE SMD 540000 -6.91412 -13.3206 0.489747 0 0 -177.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 540000 -11356.5 -416.432 171.358 -416.432 -11466.2 86.859 191.837 64.6522 -13726.6 GPRESSURE: 540000 867.337 -179.958 -69.5722 -267.314 557.272 -0.927312 99.3038 -16.2599 -1479.15 PRESSAVG: 540000 730.361 -70.2943 -72.8977 -70.2943 578.911 -85.0737 -52.0558 -98.5339 -1363 GPRESSAVG: 540000 728.074 -60.3434 -65.9383 -66.2473 574.584 -82.4644 -43.2808 -105.343 -1362.83 TIMING: 540000 CPU: 12317.8, 0.0227669/step Wall: 12317.8, 0.0227669/step, 34.5299 hours remaining, 176.097656 MB of memory 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 6265.2821 12141.2738 5083.7175 245.8630 -113171.0423 1077.3875 2.9127 0.0000 35262.3100 -53092.2958 308.9464 -88354.6058 -52905.7216 308.2524 -12183.0885 -18.1799 455000.3138 -17.9108 -20.0564 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 -6.75267 -12.7531 0.80648 0 0 -288.157 PRESSURE: 540100 -11311.8 -192.751 292.5 -192.751 -11072.6 -174.12 306.705 -189.723 -13407.7 GPRESSURE: 540100 843.621 -202.261 -71.2806 -47.0674 1006.23 -51.2221 -23.637 -52.4237 -1138.04 PRESSAVG: 540100 648.628 -131.723 103.231 -131.723 705.961 17.3304 120.078 0.532014 -1340.01 GPRESSAVG: 540100 660.242 -143.514 107.858 -136.78 699.883 13.6622 116.197 9.93723 -1333.72 ENERGY: 540100 6283.5013 12216.6154 5022.1625 240.7303 -113316.0214 1239.0175 3.2737 0.0000 35270.5475 -53040.1732 309.0186 -88310.7207 -52855.0992 309.3352 -11930.7159 237.2699 454205.8363 4.8603 8.8022 SMD 540200 -6.75183 -13.0533 0.821276 0 0 -293.644 PRESSURE: 540200 -11301.4 17.2267 91.0338 17.2267 -10718.9 -249.958 103.93 -262.17 -12867.8 GPRESSURE: 540200 711.236 286.442 34.6641 179.92 1368.08 -175.835 36.4747 21.0866 -998.393 PRESSAVG: 540200 664.273 -32.6059 86.4978 -32.6059 651.997 -78.022 102.491 -96.6087 -1410.19 GPRESSAVG: 540200 655.575 -26.2195 86.8671 -33.4505 667.684 -72.9826 99.8507 -111.427 -1409.63 ENERGY: 540200 6306.2433 12185.6887 5037.9481 259.5135 -113278.4380 1217.6502 2.5608 0.0000 35236.1523 -53032.6812 308.7173 -88268.8335 -52858.5073 309.2083 -11629.3781 360.3082 454536.0932 -31.3070 -28.7891 LDB: ============= START OF LOAD BALANCING ============== 12331 LDB: ============== END OF LOAD BALANCING =============== 12331 SMD 540300 -6.75827 -13.0862 0.618945 0 0 -223.703 PRESSURE: 540300 -11762.4 -1.97492 145.012 -1.97492 -11343.3 -145.496 158.521 -160.592 -13329.2 GPRESSURE: 540300 342.512 126.232 13.2596 23.3667 784.51 120.546 7.54811 -55.2004 -1537.27 PRESSAVG: 540300 592.323 5.02226 152.799 5.02226 632.614 -33.5625 169.239 -48.0002 -1285.94 GPRESSAVG: 540300 584.061 4.68384 150.111 3.72733 636.575 -34.2876 175.158 -32.8749 -1281.96 ENERGY: 540300 6329.5141 12205.3205 4998.2281 243.0413 -113228.0651 1130.1182 2.0634 0.0000 35229.5233 -53090.2562 308.6592 -88319.7795 -52903.4150 308.7121 -12144.9772 -136.7478 454869.5069 -20.3348 -20.4425 LDB: ============= START OF LOAD BALANCING ============== 12333.3 LDB: TIME 12333.3 LOAD: AVG 1.56656 MAX 1.60961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28561 LDB: TIME 12333.3 LOAD: AVG 1.56656 MAX 1.60961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28561 LDB: ============== END OF LOAD BALANCING =============== 12333.3 SMD 540400 -6.73178 -12.9947 1.01968 0 0 -363.262 PRESSURE: 540400 -11567.1 -292.329 -30.3649 -292.329 -11433 -316.79 -18.526 -322.317 -13779.9 GPRESSURE: 540400 803.175 17.319 -21.492 -164.083 727.781 -270.092 15.6242 -328.929 -1532.37 PRESSAVG: 540400 608.289 -60.6995 102.702 -60.6995 626.208 -23.8085 120.835 -35.2071 -1236.28 GPRESSAVG: 540400 624.449 -63.7641 96.915 -64.4747 618.885 -31.0046 122.549 -40.7997 -1232.23 ENERGY: 540400 6395.7095 12225.0954 4983.1483 254.2826 -113306.1728 1171.0396 1.8375 0.0000 35143.7253 -53131.3346 307.9075 -88275.0599 -52946.7478 308.6615 -12260.0028 -0.4710 454439.1420 -0.5928 3.7027 SMD 540500 -6.84062 -13.3248 0.770473 0 0 -277.038 PRESSURE: 540500 -11665 -159.809 45.2274 -159.809 -12374.8 -158.211 66.9187 -174.073 -14034.8 GPRESSURE: 540500 507.934 62.2231 83.8596 24.6013 -55.948 -251.719 101.902 -151.981 -1717.66 PRESSAVG: 540500 706.644 -28.443 117.263 -28.443 662.478 2.23839 135.41 -8.8439 -1381.26 GPRESSAVG: 540500 703.204 -34.621 120.483 -19.466 664.322 -1.87602 130.121 2.00832 -1389.63 ENERGY: 540500 6302.1345 12248.6261 5059.2394 256.2515 -113249.0623 969.5352 3.3636 0.0000 35277.4496 -53132.4624 309.0791 -88409.9120 -52950.2013 308.8528 -12691.5385 -421.8910 454011.7552 -4.0474 -7.3697 SMD 540600 -6.65538 -13.2018 1.23173 0 0 -437.624 PRESSURE: 540600 -11749.2 -88.3656 116.845 -88.3656 -11234.8 45.2981 139.283 27.686 -12810.3 GPRESSURE: 540600 632.521 -238.62 84.6752 -67.5894 987.659 -224.09 43.4307 -119.881 -681.084 PRESSAVG: 540600 630.493 -72.0873 137.131 -72.0873 595.963 -43.4989 152.185 -57.676 -1253.33 GPRESSAVG: 540600 618.219 -67.4086 137.806 -79.2715 603.076 -39.5141 156.225 -70.7411 -1256.9 ENERGY: 540600 6234.6347 12334.2938 5034.0300 237.9670 -113370.1412 1190.0416 2.3508 0.0000 35098.8169 -53238.0065 307.5140 -88336.8234 -53059.6389 308.4868 -11931.4433 313.0323 453064.8803 -8.9584 -11.8696 SMD 540700 -7.11154 -13.4854 0.911279 0 0 -326.648 PRESSURE: 540700 -12277.6 -224.005 302.883 -224.005 -11637.8 193.266 316.148 185.734 -12736.9 GPRESSURE: 540700 220.257 -15.1332 319.27 -92.5433 717.004 118.096 200.741 33.3107 -870.736 PRESSAVG: 540700 500.479 -95.1825 156.567 -95.1825 761.861 -39.2407 174.148 -48.0129 -1172.63 GPRESSAVG: 540700 505.954 -90.8614 160.72 -99.261 756.183 -39.0124 176.557 -38.5856 -1170.96 ENERGY: 540700 6259.5804 12184.3551 5017.5932 253.9038 -113236.1578 1060.4174 2.0192 0.0000 35131.8864 -53326.4024 307.8037 -88458.2888 -53142.1863 308.6657 -12217.4203 22.1753 454939.8815 29.9043 30.3938 SMD 540800 -7.21286 -13.1932 0.960988 0 0 -344.264 PRESSURE: 540800 -11895.5 -219.201 403.817 -219.201 -11532.6 215.948 412.727 215.005 -13208.5 GPRESSURE: 540800 355.811 -232.058 352 -116.709 887.185 149.687 221.555 26.1009 -1321.2 PRESSAVG: 540800 363.303 -125.216 169.713 -125.216 643.188 29.2812 183.283 22.0485 -1053.74 GPRESSAVG: 540800 362.043 -131.953 174.049 -114.94 643.884 40.1342 172.773 7.75343 -1053.95 ENERGY: 540800 6343.9152 12159.2321 4993.4276 232.7654 -113292.8878 1228.2508 1.8004 0.0000 35105.3338 -53228.1623 307.5711 -88333.4962 -53042.9925 307.8354 -12212.1961 -26.0689 454668.4969 -15.7509 -16.0080 SMD 540900 -6.95063 -12.7109 0.973619 0 0 -349 PRESSURE: 540900 -11476.5 -18.8122 -100.811 -18.8122 -11031.6 110.73 -104.863 109.959 -12710 GPRESSURE: 540900 863.353 -53.6319 -19.0395 -105.267 1142.13 -112.924 -227.6 -120.403 -650.059 PRESSAVG: 540900 451.304 -191.681 16.388 -191.681 701.837 26.105 18.8741 23.9656 -1048.65 GPRESSAVG: 540900 457.641 -184.567 6.1727 -196.354 697.09 18.8882 34.1606 27.7339 -1048.9 ENERGY: 540900 6310.1280 12211.0507 5047.5301 221.3713 -113402.7573 1385.8318 1.9745 0.0000 34913.8866 -53310.9842 305.8938 -88224.8708 -53126.8074 308.0300 -11739.3634 451.8074 454332.6908 34.8299 35.2767 SMD 541000 -6.92836 -13.1841 1.02927 0 0 -368.681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 541000 -11833 -22.807 298.529 -22.807 -11384.8 243.729 298.689 243.605 -13384.8 GPRESSURE: 541000 439.024 -189.963 41.1004 -254.824 898.662 66.8904 251.713 122.576 -1494.75 PRESSAVG: 541000 392.86 -97.2671 24.2987 -97.2671 754.407 -38.7543 20.4897 -38.4085 -1097.01 GPRESSAVG: 541000 389.239 -98.8311 28.7517 -94.0816 756.774 -46.5653 24.0288 -31.3088 -1096.73 TIMING: 541000 CPU: 12340.6, 0.0227967/step Wall: 12340.6, 0.0227967/step, 34.5687 hours remaining, 176.097656 MB of memory 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 6376.0989 12133.6039 4973.6635 267.0489 -113265.5213 1075.6108 1.5404 0.0000 35109.1281 -53328.8268 307.6043 -88437.9549 -53149.3818 307.9497 -12200.8574 -52.3549 455254.2889 16.7532 16.4264 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 -6.9453 -13.0701 1.19942 0 0 -428.135 PRESSURE: 541100 -11331 -135.275 -172.633 -135.275 -11238.5 376.37 -174.951 380.165 -12754 GPRESSURE: 541100 916.254 -29.3709 -208.37 -141.246 782.406 199.979 -212.029 173.746 -685.571 PRESSAVG: 541100 430.81 -111.023 -7.32586 -111.023 724.559 13.8798 -2.27813 11.2785 -1146.62 GPRESSAVG: 541100 433.633 -131.232 1.43465 -110.344 723.968 24.6638 -4.10679 6.06579 -1147.76 ENERGY: 541100 6254.6448 12253.2517 4985.5694 236.6896 -113517.4907 1318.0698 1.4111 0.0000 35211.1193 -53256.7349 308.4979 -88467.8542 -53069.7597 308.6435 -11774.5024 337.6960 454343.1374 2.9174 3.2799 SMD 541200 -6.61016 -13.1255 1.06143 0 0 -380.547 PRESSURE: 541200 -11876.7 -165.457 -107.645 -165.457 -11374.6 -34.6904 -92.1224 -32.7255 -13168.3 GPRESSURE: 541200 632.334 -0.672617 118.399 -58.2608 699.521 20.4121 -8.16325 31.5675 -1243.07 PRESSAVG: 541200 553.39 -48.5817 -88.5251 -48.5817 624.203 -15.3687 -85.1153 -10.255 -1297.47 GPRESSAVG: 541200 555.919 -30.9178 -88.9162 -46.2207 620.756 -13.8724 -81.6682 -6.15066 -1294.86 ENERGY: 541200 6323.8010 12204.2610 5034.8623 255.5007 -113330.0087 1220.1371 2.0737 0.0000 34979.4594 -53309.9136 306.4683 -88289.3730 -53130.6388 308.7774 -12139.8686 29.5945 454995.7595 -39.9600 -39.3943 SMD 541300 -6.69247 -13.1001 1.10083 0 0 -394.583 PRESSURE: 541300 -11786 -30.7239 111.793 -30.7239 -11223.1 -194.254 121.278 -192.464 -12772.7 GPRESSURE: 541300 884.267 7.85883 152.828 -138.162 1028.72 -11.7807 309.328 -63.7328 -954.3 PRESSAVG: 541300 454.05 -163.203 41.4366 -163.203 602.957 -25.2779 48.3159 -16.4258 -1100.42 GPRESSAVG: 541300 454.534 -169.405 37.1196 -158.174 611.977 -23.9532 39.7989 -18.6498 -1111.66 ENERGY: 541300 6301.3569 12327.2696 5029.2267 243.7754 -113659.3778 1372.8331 2.9466 0.0000 35049.9493 -53332.0201 307.0859 -88381.9694 -53149.4968 308.5699 -11927.2381 319.5625 454034.1607 -14.4711 -15.0505 SMD 541400 -6.81754 -13.1268 1.39099 0 0 -495.728 PRESSURE: 541400 -12585.5 143.384 287.283 143.384 -11791.3 -72.9817 295.854 -73.1361 -13899.2 GPRESSURE: 541400 13.3178 124.029 226.675 34.9887 274.861 -43.8037 290.754 -142.815 -1611.58 PRESSAVG: 541400 464.507 -15.3865 -1.2015 -15.3865 689.693 51.4583 6.53714 51.5857 -1074.36 GPRESSAVG: 541400 459.917 -8.83101 -14.5618 -32.8926 679.641 39.206 13.7862 57.8493 -1062.25 ENERGY: 541400 6313.7163 12244.8239 4978.0850 237.1683 -113403.0867 1066.1874 1.8651 0.0000 35199.0704 -53362.1702 308.3924 -88561.2407 -53174.9635 308.8363 -12758.6797 -441.1328 455830.4667 26.6145 25.7684 SMD 541500 -6.84462 -12.9919 1.44452 0 0 -514.673 PRESSURE: 541500 -12022.5 -219.76 123.492 -219.76 -11749.8 499.466 126.112 507.664 -13651.5 GPRESSURE: 541500 279.673 -102.404 160.345 -114.105 320.03 219.398 70.4076 241.208 -1634.88 PRESSAVG: 541500 475.942 45.9359 14.8349 45.9359 628.117 105.233 20.1823 109.238 -1097.87 GPRESSAVG: 541500 472.463 40.4425 24.8673 48.8965 631.693 104.141 15.2933 98.1716 -1100.94 ENERGY: 541500 6263.3491 12277.0780 5032.9608 221.5676 -113444.4504 1155.7854 2.2575 0.0000 35136.8984 -53354.5536 307.8477 -88491.4520 -53166.3735 308.6304 -12474.6381 -345.0589 456403.1411 2.0633 1.0731 SMD 541600 -7.09757 -13.2852 1.33201 0 0 -475.936 PRESSURE: 541600 -11565.4 -46.4553 -42.6241 -46.4553 -11539.1 39.4483 -39.5735 52.0101 -12894.3 GPRESSURE: 541600 835.636 88.9322 -94.2625 89.2002 926.524 31.3504 -152.362 -114.512 -797.762 PRESSAVG: 541600 463.348 -73.2006 -5.83563 -73.2006 631.826 38.9245 -3.129 51.6684 -1202.13 GPRESSAVG: 541600 470.643 -72.5797 -10.8592 -69.6844 636.504 36.5319 4.73337 49.3169 -1202.94 ENERGY: 541600 6337.9570 12146.4738 5011.7532 232.7513 -113507.3467 1361.9230 2.5834 0.0000 35014.9699 -53398.9353 306.7794 -88413.9052 -53211.5811 308.4123 -11999.6107 321.4662 455545.0373 -35.6525 -31.9317 SMD 541700 -6.94864 -13.0339 1.7556 0 0 -623.435 PRESSURE: 541700 -11763.7 297.373 135.345 297.373 -11400.3 266.022 139.323 268.527 -12903.4 GPRESSURE: 541700 561.061 283.373 -28.7298 146.773 743.587 252.99 172.869 165.882 -753.63 PRESSAVG: 541700 451.396 -20.7754 106.505 -20.7754 550.805 93.9486 110.622 102.525 -1043.37 GPRESSAVG: 541700 443.574 -20.7908 110.62 -31.9253 556.018 105.012 85.9911 105.232 -1039.21 ENERGY: 541700 6288.7362 12259.0331 4976.9648 251.7231 -113340.5477 1050.2073 1.6489 0.0000 34971.5453 -53540.6890 306.3989 -88512.2343 -53359.8928 306.8588 -12022.4414 183.6725 455682.3975 -13.7245 -13.2068 SMD 541800 -7.20201 -13.3498 1.39634 0 0 -498.977 PRESSURE: 541800 -12029.3 -154.534 -86.2587 -154.534 -11434.9 431.141 -81.6691 426.464 -13828.3 GPRESSURE: 541800 412.95 -116.965 -97.4458 -223.599 634.111 249.396 -192.983 -10.8996 -1660.2 PRESSAVG: 541800 538.101 -64.4701 152.022 -64.4701 542.543 70.8067 156.378 67.6597 -1124.67 GPRESSAVG: 541800 538.577 -71.276 143.763 -57.2752 534.355 63.4349 166.316 79.8102 -1130.59 ENERGY: 541800 6337.1958 12206.4986 4991.3196 256.7089 -113406.5774 1124.1068 2.2925 0.0000 35043.3948 -53445.0604 307.0284 -88488.4552 -53263.8162 307.4646 -12430.8098 -204.3784 455775.3333 -14.6747 -19.2183 SMD 541900 -7.3189 -13.139 1.44037 0 0 -514.621 PRESSURE: 541900 -11447.2 -285.217 54.2839 -285.217 -11944.1 145.373 60.6077 141.688 -12793 GPRESSURE: 541900 639.127 -227.059 -17.1231 32.5204 270.224 -119.086 -48.1511 -83.8672 -956.587 PRESSAVG: 541900 539.564 -87.3831 -51.5468 -87.3831 651.106 73.149 -45.4718 67.9582 -1122.83 GPRESSAVG: 541900 534.314 -74.541 -20.7689 -73.8547 649.584 76.6954 -46.7821 54.7947 -1121.71 ENERGY: 541900 6205.3433 12227.9647 4989.5135 252.2783 -113316.3040 996.2210 2.0790 0.0000 35089.4938 -53553.4102 307.4323 -88642.9040 -53358.7321 307.6363 -12061.4252 -15.7456 455369.4609 22.6118 20.7308 SMD 542000 -7.10015 -13.4503 0.971033 0 0 -351.922 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 542000 -11380.5 -558.744 42.7277 -558.744 -11393.4 -253.062 51.5651 -271.891 -13173 GPRESSURE: 542000 776.369 -455.679 211.827 -398.999 837.739 -127.576 32.1902 -39.5852 -1253.36 PRESSAVG: 542000 510.149 -115.056 63.197 -115.056 614.21 -72.3492 69.1709 -79.5515 -1220.76 GPRESSAVG: 542000 507.732 -113.071 38.9443 -129.238 619.396 -69.4491 85.9307 -73.7119 -1220.56 TIMING: 542000 CPU: 12363.4, 0.0228043/step Wall: 12363.4, 0.0228043/step, 34.5738 hours remaining, 176.097656 MB of memory 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 6303.6748 12089.0908 5013.9153 234.2177 -113645.9390 1264.8144 3.2427 0.0000 35184.8392 -53552.1441 308.2677 -88736.9833 -53369.8176 308.1127 -11982.3146 120.2499 454293.5665 -32.1322 -31.1436 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 -7.14033 -13.1187 1.03337 0 0 -373.924 PRESSURE: 542100 -12052.4 -214.218 -230.366 -214.218 -11314.7 -292.318 -228.169 -301.058 -13051 GPRESSURE: 542100 272.396 -85.2108 -54.1598 -124.468 687.721 -137.942 -110.29 -213.712 -1218.04 PRESSAVG: 542100 422.554 -125.064 58.7998 -125.064 706.47 -92.0534 63.4992 -105.098 -1091.3 GPRESSAVG: 542100 438.038 -136.773 63.0537 -119.589 694.089 -89.03 58.1746 -98.3692 -1083.76 ENERGY: 542100 6346.8199 12152.5860 5052.2487 234.1216 -113534.5929 1070.2639 1.5582 0.0000 35126.0688 -53550.9258 307.7528 -88676.9946 -53369.1794 308.3649 -12139.3919 -85.9743 454274.8681 12.5759 16.1234 SMD 542200 -6.83988 -13.0268 0.864244 0 0 -315.519 PRESSURE: 542200 -11847.5 -144.969 -415.962 -144.969 -11974.4 -58.8588 -408.145 -68.5726 -13281.9 GPRESSURE: 542200 180.188 6.70339 15.5301 25.3994 401.621 -122.368 -155.294 -22.97 -1328.73 PRESSAVG: 542200 587.995 -53.1319 -113.172 -53.1319 568.876 6.53213 -110.729 -4.39262 -1131.13 GPRESSAVG: 542200 587.03 -34.2228 -113.976 -68.2241 579.644 -13.0992 -116.097 -7.276 -1135.17 ENERGY: 542200 6359.2810 12106.7743 5018.0428 249.6319 -113604.4427 1204.5784 1.5631 0.0000 35113.4824 -53551.0888 307.6425 -88664.5712 -53371.9068 307.9894 -12367.9266 -248.9753 455340.4510 8.5789 10.5015 SMD 542300 -6.86035 -12.9161 0.809702 0 0 -296.919 PRESSURE: 542300 -11836.3 -269.04 24.4584 -269.04 -11477.8 86.7511 41.3047 75.2473 -13282.8 GPRESSURE: 542300 464.884 -21.5198 202.162 28.3112 616.816 53.7052 225.338 132.73 -1126.79 PRESSAVG: 542300 457.304 0.817478 -10.8224 0.817478 519.676 -6.74341 1.83209 -23.4348 -955.362 GPRESSAVG: 542300 464.469 -19.9594 -12.406 17.6503 515.353 2.18227 8.29975 -28.3692 -948.966 ENERGY: 542300 6329.5785 12195.1736 5034.0515 251.4326 -113588.1574 1253.5824 3.2763 0.0000 34996.6585 -53524.4041 306.6190 -88521.0626 -53339.9064 307.2346 -12198.9724 -15.0300 456247.6907 7.2060 10.2851 SMD 542400 -6.91546 -13.0498 1.06463 0 0 -385.828 PRESSURE: 542400 -11536.5 -275.905 -392.155 -275.905 -10963.9 -321.923 -380.809 -327.99 -13302 GPRESSURE: 542400 979.108 -183.792 -300.891 -281.156 1235.03 -215.514 -178.247 -109.004 -959.413 PRESSAVG: 542400 514.664 -137.835 10.8325 -137.835 589.791 -57.9089 27.7322 -67.3606 -1165.06 GPRESSAVG: 542400 508.733 -131.196 14.7346 -141.099 590.873 -57.1746 22.7712 -64.812 -1156.56 ENERGY: 542400 6311.4226 12137.7552 5030.0385 234.2331 -113798.4802 1536.2100 2.3964 0.0000 35144.1288 -53402.2957 307.9110 -88546.4245 -53219.3641 307.3382 -11934.1384 418.2403 455591.0447 -20.2000 -18.9836 SMD 542500 -7.00557 -13.0927 1.52162 0 0 -544.931 PRESSURE: 542500 -12314.7 167.734 -94.0967 167.734 -11990.5 -357.399 -85.8744 -363.282 -13525.7 GPRESSURE: 542500 298.388 28.9554 37.4912 21.8647 337.725 -8.33856 21.3078 -282.692 -1331.76 PRESSAVG: 542500 571.002 -15.7716 -43.667 -15.7716 706.934 -0.0973262 -32.3979 -8.08288 -1248.02 GPRESSAVG: 542500 568.778 -13.7398 -41.464 -30.8722 708.197 0.145512 -30.0894 -6.55719 -1259.39 ENERGY: 542500 6303.6181 12300.6149 4995.7515 242.7602 -113437.8091 1210.4986 2.1063 0.0000 35122.1699 -53260.2895 307.7186 -88382.4594 -53078.6254 308.9081 -12610.3031 -231.8830 456450.7695 9.9733 5.8611 SMD 542600 -7.14551 -13.1119 1.2523 0 0 -451.719 PRESSURE: 542600 -11841.9 -58.4497 -236.368 -58.4497 -11479.4 -37.3371 -227.421 -40.6597 -13206.7 GPRESSURE: 542600 503.812 -124.292 72.7146 83.0874 830.33 13.875 -71.8123 -50.4296 -888.868 PRESSAVG: 542600 593.435 -20.1999 37.4287 -20.1999 603.772 -15.9523 45.5964 -20.0839 -1109.29 GPRESSAVG: 542600 588.829 -20.4129 27.9405 -3.1919 598.608 -14.4897 54.6852 -23.4846 -1118.81 ENERGY: 542600 6411.1453 12258.7725 4993.5324 260.8189 -113576.3796 1269.0506 3.2776 0.0000 35187.7269 -53192.0554 308.2930 -88379.7823 -53014.8835 309.2686 -12176.0300 148.4246 454733.8043 29.3064 22.8746 SMD 542700 -6.99966 -13.0263 1.32979 0 0 -478.983 PRESSURE: 542700 -11731.5 75.8973 -45.3592 75.8973 -11269.4 139.67 -41.1875 132.234 -13266.3 GPRESSURE: 542700 646.548 70.7362 139.568 132.405 947.724 26.911 65.1287 51.2556 -951.806 PRESSAVG: 542700 521.095 -140.392 39.5504 -140.392 630.791 39.1879 46.8954 32.859 -1101.93 GPRESSAVG: 542700 518.632 -132.724 46.434 -150.691 635.018 42.3191 36.3165 40.6021 -1100.06 ENERGY: 542700 6399.8043 12194.6609 4983.8660 250.6519 -113656.2246 1240.3703 3.5770 0.0000 35393.2452 -53190.0491 310.0936 -88583.2943 -53009.3017 308.8321 -12089.0528 214.1551 453647.0835 16.6513 17.8618 SMD 542800 -6.76538 -13.0489 1.28947 0 0 -465.325 PRESSURE: 542800 -12566 98.5346 -40.7747 98.5346 -11236.2 694.954 -25.9541 689.705 -13474.6 GPRESSURE: 542800 15.3137 55 55.9662 159.454 601.211 488.187 -38.6233 397.066 -1505.14 PRESSAVG: 542800 430.87 -13.4117 85.5306 -13.4117 760.166 18.8481 90.6221 14.2178 -1161.49 GPRESSAVG: 542800 437.24 -23.4431 79.9317 -6.14216 744.834 15.0471 90.1053 7.48536 -1157.25 ENERGY: 542800 6349.8740 12314.9886 5009.3534 252.3638 -112970.5926 888.0061 4.1856 0.0000 35007.3262 -53144.4948 306.7124 -88151.8210 -52954.6002 309.0225 -12425.6079 -296.2037 455483.0949 9.8473 8.2732 SMD 542900 -7.17075 -13.3724 0.904283 0 0 -331.861 PRESSURE: 542900 -12286.4 -137.791 -190.509 -137.791 -11718.3 350.338 -181.228 340.356 -12748.5 GPRESSURE: 542900 319.015 -1.80354 -127.298 -60.7975 564.841 139.205 -220.824 164.095 -913.712 PRESSAVG: 542900 417.664 -125.865 49.9302 -125.865 761.943 -1.06938 61.4613 -5.45314 -1211.72 GPRESSAVG: 542900 413.21 -118.466 46.583 -136.922 774.908 -3.82255 64.0461 -9.38738 -1204.83 ENERGY: 542900 6429.1112 12171.3451 5024.8731 261.0727 -113516.0236 1299.9785 3.2142 0.0000 35074.0761 -53252.3526 307.2972 -88326.4288 -53063.4135 309.1457 -12251.0493 -9.9521 453805.2852 -10.7036 -5.5700 SMD 543000 -7.0644 -13.1873 1.23094 0 0 -445.688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 543000 -11428.7 -133.777 23.7252 -133.777 -10650.6 112.689 30.6747 107.461 -12660.8 GPRESSURE: 543000 824.619 -81.3919 95.3218 98.6302 1234.57 289.413 -3.92564 10.7282 -980.199 PRESSAVG: 543000 486.34 -81.8989 80.0481 -81.8989 737.416 62.0298 89.5821 54.0406 -1110.95 GPRESSAVG: 543000 486.577 -83.7226 87.5324 -77.0808 746.797 63.6798 89.9653 55.9286 -1121.4 TIMING: 543000 CPU: 12386.1, 0.0227003/step Wall: 12386.1, 0.0227003/step, 34.4099 hours remaining, 176.097656 MB of memory 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 6385.4839 12284.9069 5065.1882 257.6994 -113384.7418 1228.5633 1.5773 0.0000 34915.2421 -53246.0807 305.9056 -88161.3228 -53062.6420 308.0216 -11580.0363 359.6631 454934.2938 37.6023 37.3262 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 -7.43589 -13.2886 1.21126 0 0 -439.199 PRESSURE: 543100 -11763.9 -204.096 237.766 -204.096 -11436.2 -383.183 241.609 -381.548 -13018.4 GPRESSURE: 543100 441.371 -51.9085 -28.673 -123.831 1035.15 -322.372 96.6642 -322.055 -1024.12 PRESSAVG: 543100 349.1 -147.429 123.328 -147.429 723.112 -99.6397 128.439 -97.2643 -1186.18 GPRESSAVG: 543100 340.709 -145.883 123.22 -136.325 721.893 -93.4152 114.932 -87.4022 -1182.55 ENERGY: 543100 6478.7077 12208.5901 5002.9867 249.8480 -113577.4733 1214.2769 1.6796 0.0000 35219.2104 -53202.1739 308.5688 -88421.3843 -53015.2982 309.1093 -12072.8319 150.7995 454107.3089 -37.9899 -39.9834 SMD 543200 -7.30912 -13.6371 1.02769 0 0 -375.775 PRESSURE: 543200 -11434.4 -187.537 -42.0367 -187.537 -11264.3 -39.391 -26.0372 -40.4856 -12986.9 GPRESSURE: 543200 662.514 -81.329 13.3297 -149.524 1234.13 13.8531 -20.3086 15.1269 -708.145 PRESSAVG: 543200 418.454 -180.696 91.3857 -180.696 765.388 -81.7049 97.0771 -78.9072 -1196.62 GPRESSAVG: 543200 428.671 -182.835 90.1888 -188.342 759.857 -77.399 111.871 -83.3773 -1193.82 ENERGY: 543200 6354.7167 12207.6855 4991.0539 246.1083 -113298.8451 1120.8629 2.5428 0.0000 35203.4323 -53172.4427 308.4306 -88375.8750 -52988.3336 308.9543 -11895.2000 396.1660 455263.6373 -4.2590 -1.7655 SMD 543300 -7.02781 -13.3453 1.10591 0 0 -403.294 PRESSURE: 543300 -11253.1 -251.994 212.408 -251.994 -11715.6 -217.33 230.941 -222.304 -13804.7 GPRESSURE: 543300 544.476 -145.896 264.574 -114.349 328.947 61.6604 98.7099 108.196 -1589.44 PRESSAVG: 543300 435.368 -186.479 -0.568943 -186.479 700.745 -16.166 12.267 -15.4567 -1115.37 GPRESSAVG: 543300 437.253 -188.959 0.0655377 -182.955 702.64 -5.24705 9.09274 -14.9013 -1118.83 ENERGY: 543300 6391.6378 12229.6017 4953.8304 247.5709 -113397.8066 1231.3681 3.2744 0.0000 35120.3743 -53220.1489 307.7029 -88340.5232 -53030.7176 308.3605 -12257.7957 -238.6732 455711.7004 6.9159 7.0208 SMD 543400 -7.57741 -13.0833 0.880462 0 0 -325.322 PRESSURE: 543400 -11953.1 -186.469 -266.202 -186.469 -11559.7 30.1878 -256.374 41.7095 -13199.8 GPRESSURE: 543400 355.184 -113.416 -75.5409 -100.779 621.679 282.763 -250.304 140.992 -1249.89 PRESSAVG: 543400 500.658 -139.814 80.6169 -139.814 769.817 14.5256 94.5397 20.8295 -1225.56 GPRESSAVG: 543400 509.391 -131.617 69.1516 -134.034 769.582 -0.378041 93.8057 20.9891 -1230.03 ENERGY: 543400 6345.0496 12181.1554 5064.9311 237.6898 -113214.6486 1030.4966 1.7682 0.0000 35211.7304 -53141.8274 308.5033 -88353.5578 -52952.8195 308.4067 -12237.5262 -91.0097 456407.5385 14.9706 16.3131 SMD 543500 -7.48279 -12.9418 0.880733 0 0 -325.764 PRESSURE: 543500 -11663.2 143.858 95.4005 143.858 -11314.8 -581.816 99.5061 -571.305 -13346.3 GPRESSURE: 543500 725.643 118.035 233.81 63.7526 798.422 -249.61 -81.5238 -272.039 -1202.89 PRESSAVG: 543500 495.742 25.3713 5.95684 25.3713 713.891 16.0853 13.4749 27.2798 -1175.06 GPRESSAVG: 543500 488.8 33.5022 15.9922 13.9878 712.822 22.5746 10.8623 19.6356 -1170.77 ENERGY: 543500 6396.4051 12204.1179 5003.3930 250.0462 -113704.9931 1546.4736 1.4844 0.0000 35177.5175 -53125.5554 308.2035 -88303.0729 -52949.2144 308.9771 -12108.1430 107.0579 454548.7650 11.5259 10.2851 SMD 543600 -7.2566 -12.9869 0.982733 0 0 -361.545 PRESSURE: 543600 -12473 102.221 -460.671 102.221 -11092.3 51.932 -453.64 61.1698 -13113.4 GPRESSURE: 543600 73.6099 -210.734 -429.353 -143.79 851.571 87.6427 -404.177 -7.0952 -1140.58 PRESSAVG: 543600 282.392 -87.967 4.20013 -87.967 726.975 19.0596 9.81978 29.464 -1094.22 GPRESSAVG: 543600 281.882 -105.723 7.57077 -82.9025 730.832 11.516 11.9575 31.2559 -1095.56 ENERGY: 543600 6326.1543 12231.7926 4996.3296 251.5916 -113406.7953 1245.3308 0.9820 0.0000 35124.1822 -53230.4322 307.7362 -88354.6144 -53046.2993 309.4612 -12226.2172 -71.7982 455320.4612 -28.2833 -27.6143 SMD 543700 -6.95085 -13.2136 1.18112 0 0 -430.81 PRESSURE: 543700 -12116.9 -20.3684 172.01 -20.3684 -11809.7 27.7794 183.761 39.2068 -13539.6 GPRESSURE: 543700 410.937 -14.3771 -157.764 72.5165 657.157 -92.4759 17.3722 -99.4898 -1211.56 PRESSAVG: 543700 403.7 -70.0115 85.3709 -70.0115 703.307 -12.5805 91.1588 3.08502 -1062.43 GPRESSAVG: 543700 406.069 -74.0828 71.6267 -64.1182 708.558 -10.8277 84.0224 6.39113 -1062.45 ENERGY: 543700 6417.1484 12245.1264 4990.5121 235.1246 -113525.3126 1158.8850 0.7207 0.0000 35241.5179 -53236.2775 308.7643 -88477.7954 -53051.8423 309.0269 -12488.7340 -47.8214 455173.0112 14.8581 17.3910 SMD 543800 -7.14301 -13.4079 1.03091 0 0 -378.977 PRESSURE: 543800 -12023.4 91.4199 -59.7607 91.4199 -10903.3 99.6931 -38.3872 105.889 -13631.5 GPRESSURE: 543800 392.075 -118.8 -110.896 49.6108 1094.79 72.8874 -203.219 19.8075 -1195.89 PRESSAVG: 543800 461.301 -73.4142 -41.3527 -73.4142 789.406 -137.377 -31.7673 -123.431 -1235.76 GPRESSAVG: 543800 448.794 -62.066 -32.1874 -79.4847 776.759 -135.823 -29.9874 -132.61 -1223.28 ENERGY: 543800 6471.0167 12246.3759 5002.7103 231.1894 -113553.4420 1286.5330 1.2428 0.0000 35022.5534 -53291.8206 306.8458 -88314.3740 -53109.5052 308.5213 -12186.0511 96.9918 454346.2942 4.9834 0.7573 SMD 543900 -7.5855 -13.5033 1.04875 0 0 -385.521 PRESSURE: 543900 -11632.9 -143.23 -247.034 -143.23 -10776.4 -198.487 -237.01 -179.708 -12531.9 GPRESSURE: 543900 651.531 -151.572 -282.382 -198.364 1092.85 -113.86 -141.709 -311.235 -430.228 PRESSAVG: 543900 461.082 -47.6834 -14.6947 -47.6834 715.026 -66.6606 0.560683 -53.7819 -1153.08 GPRESSAVG: 543900 470.047 -49.6412 -14.1865 -46.6203 710.227 -63.4613 17.4637 -43.2783 -1164.28 ENERGY: 543900 6399.7088 12217.8735 5009.5375 224.4480 -113700.9705 1507.0213 2.4950 0.0000 35001.8620 -53338.0245 306.6645 -88339.8865 -53155.9820 307.8438 -11647.0661 438.0506 454733.1117 7.6750 5.3309 SMD 544000 -7.34326 -13.3491 1.1999 0 0 -438.378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 544000 -12049.3 -302.893 58.125 -302.893 -11586.8 223.044 66.5709 234.864 -13607 GPRESSURE: 544000 217.586 -380.731 206.06 -377.909 50.0088 106.193 33.8868 134.931 -1392.77 PRESSAVG: 544000 479.909 -162.022 108.142 -162.022 704.667 -156.66 117.407 -143.141 -1161.7 GPRESSAVG: 544000 486.221 -164 104.526 -158.413 714.658 -167.434 106.874 -140.739 -1165.71 TIMING: 544000 CPU: 12408.9, 0.0227647/step Wall: 12408.9, 0.0227647/step, 34.5011 hours remaining, 176.097656 MB of memory 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 6362.1980 12138.5496 4977.0940 256.0805 -113395.1541 1067.2660 1.5314 0.0000 35287.3882 -53305.0465 309.1661 -88592.4346 -53106.7853 307.9628 -12414.3915 -375.0566 456459.4403 7.6261 11.7230 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 -7.14008 -13.3929 1.1825 0 0 -432.68 PRESSURE: 544100 -11744 451.376 -32.7767 451.376 -11207.9 -255.474 -6.49177 -256.624 -12921.8 GPRESSURE: 544100 606.545 219.453 38.0307 304.822 901.645 -81.6471 108.244 -211.834 -921.111 PRESSAVG: 544100 426.893 -82.2084 -3.82268 -82.2084 640.851 -109.584 8.67396 -100.358 -1036.6 GPRESSAVG: 544100 421.323 -79.0737 4.94633 -93.2225 648.132 -107.495 3.32749 -111.578 -1032.21 ENERGY: 544100 6417.6064 12115.5564 5029.3543 246.6919 -113368.4181 1318.0725 3.8349 0.0000 35014.3391 -53222.9627 306.7739 -88237.3018 -53035.6040 308.7681 -11957.8905 195.6930 454776.3831 10.3800 12.4137 SMD 544200 -7.54571 -13.1541 0.990121 0 0 -366.196 PRESSURE: 544200 -11500.5 11.5915 -129.943 11.5915 -11287.6 -340.12 -118.02 -338.123 -13037.6 GPRESSURE: 544200 758.98 197.26 -196.537 153.368 781.115 -64.0174 -102.938 -280.942 -863.368 PRESSAVG: 544200 332.708 -50.7814 -13.6535 -50.7814 747.34 -175.621 4.98801 -173.307 -1214.07 GPRESSAVG: 544200 336.711 -52.5194 -10.6049 -36.3171 745.795 -165.318 17.6002 -170.606 -1213.66 ENERGY: 544200 6305.0081 12079.9266 4977.4589 245.1667 -113490.9959 1340.4106 4.9971 0.0000 35262.8362 -53275.1916 308.9510 -88538.0278 -53088.1420 308.7438 -11941.8878 225.5755 453952.1963 -44.6750 -43.7192 LDB: ============= START OF LOAD BALANCING ============== 12422.1 LDB: ============== END OF LOAD BALANCING =============== 12422.1 SMD 544300 -6.99379 -13.0718 1.05611 0 0 -389.467 PRESSURE: 544300 -11906.2 -126.311 189.817 -126.311 -11403 -232.449 206.524 -234.057 -12933.2 GPRESSURE: 544300 399.749 -25.4752 -32.6707 55.7455 639.45 -21.8726 -84.2697 -129.367 -957.172 PRESSAVG: 544300 518.869 -64.7411 6.13329 -64.7411 700.666 -210.33 18.0846 -209.5 -1251.33 GPRESSAVG: 544300 516.334 -69.8266 -4.63844 -76.7294 698.453 -214.887 8.49061 -215.895 -1249.64 ENERGY: 544300 6423.0942 12152.8317 4989.6424 270.3056 -113307.2331 1135.5905 2.7733 0.0000 35041.8407 -53291.1546 307.0148 -88332.9953 -53104.6985 308.6379 -12080.8038 27.3425 454646.2371 -10.5974 -11.6187 LDB: ============= START OF LOAD BALANCING ============== 12424.4 LDB: TIME 12424.4 LOAD: AVG 1.55294 MAX 1.60499 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27441 LDB: TIME 12424.4 LOAD: AVG 1.55294 MAX 1.60499 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27441 LDB: ============== END OF LOAD BALANCING =============== 12424.4 SMD 544400 -7.48449 -13.1878 0.753845 0 0 -284.81 PRESSURE: 544400 -12114.3 -246.384 273.93 -246.384 -12069.6 -372.061 287.065 -356.515 -14054.7 GPRESSURE: 544400 231.809 -67.3168 73.7061 -94.8624 241.993 -451.41 199.231 -65.6283 -1909.13 PRESSAVG: 544400 438.592 -81.1827 55.6063 -81.1827 763.422 -120.015 72.512 -113.538 -1178.98 GPRESSAVG: 544400 438.127 -77.6146 60.9084 -80.7822 760.172 -122.94 69.0238 -108.901 -1175.97 ENERGY: 544400 6368.1263 12323.8059 5036.9628 242.1579 -113275.4310 914.1332 2.4991 0.0000 35057.6137 -53330.1323 307.1530 -88387.7460 -53131.4341 307.6023 -12746.1907 -478.4437 454468.6426 7.6796 7.4425 SMD 544500 -7.11381 -13.1976 0.987394 0 0 -366.291 PRESSURE: 544500 -12327.4 -14.1003 356.557 -14.1003 -11888.5 79.1407 374.451 81.9353 -13579.2 GPRESSURE: 544500 411.674 97.3558 255.412 -90.0199 623.765 51.4541 159.836 162.118 -1151 PRESSAVG: 544500 424.148 -8.32175 -27.1093 -8.32175 714.759 -43.4307 -11.0173 -36.7551 -1209.16 GPRESSAVG: 544500 430.001 -2.76378 -32.4051 -15.7027 721.255 -51.0841 -2.37403 -26.0955 -1212.75 ENERGY: 544500 6504.9053 12148.3793 4996.4248 222.3300 -113614.8096 1229.1416 1.6175 0.0000 35266.4852 -53245.5260 308.9830 -88512.0112 -53055.7512 308.1691 -12598.3891 -38.5209 453028.7509 -23.4173 -20.4970 SMD 544600 -7.2255 -13.3023 0.951601 0 0 -354.204 PRESSURE: 544600 -11794.9 -284.584 189.559 -284.584 -11106.3 24.9959 207.185 21.8916 -12813.1 GPRESSURE: 544600 1070.03 -105.781 123.282 -61.3728 1134.75 144.857 4.73064 201.58 -612.151 PRESSAVG: 544600 475.52 62.5426 20.7183 62.5426 705.741 13.6884 34.887 15.6445 -1176.69 GPRESSAVG: 544600 468.75 60.1819 21.5346 80.5394 698.101 24.3584 32.9158 6.43449 -1183.27 ENERGY: 544600 6460.4222 12179.8456 4954.8969 244.5363 -113335.1866 1086.7110 1.4398 0.0000 35163.0587 -53244.2761 308.0769 -88407.3348 -53059.5062 308.9331 -11904.7526 530.8770 453601.4922 1.5249 -5.4729 SMD 544700 -6.93077 -13.0391 1.41228 0 0 -514.588 PRESSURE: 544700 -11789.2 -220.575 -22.6354 -220.575 -11688.4 4.63078 1.06723 -3.34383 -13201.6 GPRESSURE: 544700 637.594 -249.356 92.1874 -203.727 457.829 81.682 250.872 94.5459 -1087.92 PRESSAVG: 544700 371.087 -91.0412 124.05 -91.0412 770.4 49.1889 146.184 41.0719 -1230.02 GPRESSAVG: 544700 375.372 -85.354 130.32 -99.4697 766.331 51.1871 142.661 45.8955 -1228.91 ENERGY: 544700 6409.4412 12172.1899 5000.5925 235.7093 -113352.4934 1124.7809 3.2653 0.0000 35156.3300 -53250.1843 308.0179 -88406.5143 -53057.5268 308.3649 -12226.3917 2.5015 455046.7731 -29.5106 -29.0706 SMD 544800 -7.22121 -13.362 1.15721 0 0 -426.325 PRESSURE: 544800 -12099.6 -2.60367 152.347 -2.60367 -11073.4 -193.934 177.833 -203.387 -12705.3 GPRESSURE: 544800 484.466 -103.493 170.015 -212.05 1038.76 -222.269 447.802 -116.964 -642.178 PRESSAVG: 544800 513.81 -20.9055 91.814 -20.9055 695.72 -14.5448 111.799 -17.8782 -1144.94 GPRESSAVG: 544800 505.979 -40.2371 86.3277 -25.6428 701.655 -14.8612 117.16 -10.3507 -1144.3 ENERGY: 544800 6461.0931 12161.7019 5006.1251 235.7602 -113560.4870 1270.3662 4.2610 0.0000 35160.5100 -53260.6695 308.0545 -88421.1794 -53081.8696 308.8228 -11959.4455 293.6819 454405.4769 21.5297 21.1119 SMD 544900 -7.23679 -13.0395 1.59815 0 0 -579.856 PRESSURE: 544900 -12210.1 -137.251 44.4437 -137.251 -12035.1 -70.7772 60.5702 -69.0338 -12921.7 GPRESSURE: 544900 63.0602 60.903 -9.02234 -156.881 259.643 -134.807 35.9113 2.15159 -985.126 PRESSAVG: 544900 419.857 -123.393 52.013 -123.393 629.56 -9.97547 73.2976 -12.8977 -1043.78 GPRESSAVG: 544900 420.76 -109.793 51.5838 -124.249 635.014 -5.97024 63.7787 -27.6259 -1049.07 ENERGY: 544900 6378.4127 12143.6200 5044.3671 247.2285 -113370.6953 995.8145 2.8041 0.0000 35277.5353 -53280.9131 309.0798 -88558.4484 -53084.8429 308.1820 -12388.9657 -220.8077 454092.1427 1.8786 2.2342 SMD 545000 -7.38701 -13.1407 0.963333 0 0 -359.669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 545000 -11876.4 -527.674 310.706 -527.674 -11212.8 -157.25 322.574 -156.008 -13433.5 GPRESSURE: 545000 618.054 -210.716 120.382 -342.006 877.651 17.8728 54.172 -54.0581 -1445.79 PRESSAVG: 545000 414.516 -109.016 101.927 -109.016 738.384 21.8687 120.913 16.979 -1139.15 GPRESSAVG: 545000 415.831 -104.796 101.988 -96.1348 733.034 14.8174 121.405 23.2399 -1133.89 TIMING: 545000 CPU: 12431.7, 0.0228281/step Wall: 12431.7, 0.0228281/step, 34.5909 hours remaining, 176.097656 MB of memory 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 6379.5886 12187.3057 5007.2244 226.3497 -113259.2587 921.4533 2.7827 0.0000 35293.6027 -53240.9516 309.2206 -88534.5542 -53053.5050 308.7930 -12174.2547 16.6394 453997.0278 4.5849 4.9921 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 -7.065 -12.8506 1.29397 0 0 -474.88 PRESSURE: 545100 -11695.8 392.948 160.287 392.948 -10920.2 -396.517 174.417 -403.506 -12834.5 GPRESSURE: 545100 816.421 281.067 -29.897 79.4773 1391.99 -201.013 -71.2714 -106.229 -726.432 PRESSAVG: 545100 359.377 -88.5064 22.7318 -88.5064 883.84 -98.0114 40.353 -100.696 -1221 GPRESSAVG: 545100 356.515 -93.8546 26.7363 -92.9799 888.759 -99.5531 41.0708 -84.3942 -1214.79 ENERGY: 545100 6386.7423 12153.6215 4992.0200 250.2986 -113400.3566 1169.4323 2.0445 0.0000 35188.6335 -53257.5640 308.3009 -88446.1975 -53068.4151 308.8119 -11816.8013 493.9935 453004.3542 7.4046 10.1617 SMD 545200 -7.12903 -13.1324 1.10225 0 0 -408.622 PRESSURE: 545200 -12306.7 59.401 166.075 59.401 -11731.8 -329.844 190.086 -328.559 -13491.5 GPRESSURE: 545200 -25.5067 -141.42 320.391 73.9981 489.263 -94.199 292.59 -112.77 -1408.91 PRESSAVG: 545200 455.801 -165.738 96.1324 -165.738 691.036 -77.2843 118.002 -84.1497 -1224.84 GPRESSAVG: 545200 457.121 -167.448 88.5959 -167.823 682.527 -76.8349 119.126 -96.3604 -1225.63 ENERGY: 545200 6394.8761 12222.2930 5023.2013 249.6678 -113392.9476 947.8507 4.6930 0.0000 35172.3736 -53377.9922 308.1585 -88550.3658 -53193.7588 308.7573 -12510.0111 -315.0518 454920.7834 -26.0010 -28.6611 SMD 545300 -6.99048 -12.7124 0.980099 0 0 -366.536 PRESSURE: 545300 -12032.9 -220.759 -367.041 -220.759 -11319.9 -411.555 -354.195 -407.81 -13930.8 GPRESSURE: 545300 478.747 8.94094 -44.4924 168.895 777.545 -242.444 -52.3773 -184.813 -1535.11 PRESSAVG: 545300 415.95 -111.609 67.2672 -111.609 786.755 -64.9774 83.2948 -62.3272 -1255.54 GPRESSAVG: 545300 426.348 -110.165 69.2499 -113.251 786.719 -70.3795 84.8521 -60.6299 -1259.68 ENERGY: 545300 6351.1173 12260.0096 4989.4274 230.8711 -113508.9473 1189.8105 3.2492 0.0000 35065.3667 -53419.0955 307.2209 -88484.4622 -53231.4378 308.4134 -12427.8821 -92.9403 455337.1694 -17.6131 -15.5383 SMD 545400 -6.94229 -12.9859 0.779995 0 0 -297.368 PRESSURE: 545400 -12076.3 -38.5873 -177.256 -38.5873 -11516.7 -50.947 -157.959 -66.3005 -13391.9 GPRESSURE: 545400 255.929 -25.3333 155.122 -50.53 716.435 76.1197 3.41087 42.942 -1297.86 PRESSAVG: 545400 438.437 -106.625 -20.291 -106.625 761.441 16.3157 -2.62195 11.735 -1130.88 GPRESSAVG: 545400 431.229 -99.8342 -9.78113 -105.969 769.737 30.5683 3.42523 5.55896 -1126.59 ENERGY: 545400 6346.3606 12310.3095 4996.1423 256.3108 -113527.8044 1117.5975 4.2359 0.0000 35179.8084 -53317.0394 308.2236 -88496.8478 -53136.0234 308.7492 -12328.2901 -108.5006 453360.7761 22.9984 24.7919 SMD 545500 -7.08383 -13.1548 1.26769 0 0 -467.14 PRESSURE: 545500 -12109.9 -379.46 136.638 -379.46 -11524.8 -152.093 159.355 -164.089 -13388.6 GPRESSURE: 545500 360.304 -150.46 383.403 -191.614 642.933 110.369 246.892 -109.3 -1451.7 PRESSAVG: 545500 459.61 -160.935 103.427 -160.935 768.95 -41.4192 121.847 -54.2541 -1276.63 GPRESSAVG: 545500 459.643 -165.808 91.9644 -163.988 767.93 -50.2931 124.042 -52.4223 -1281.07 ENERGY: 545500 6406.6163 12155.8847 4963.2284 227.7152 -113363.3163 1026.1323 3.4915 0.0000 35289.9408 -53290.3073 309.1885 -88580.2481 -53107.8522 309.3006 -12341.1259 -149.4892 454119.4259 -16.0232 -17.8309 SMD 545600 -7.06642 -12.9686 1.39324 0 0 -511.101 PRESSURE: 545600 -11917.9 -434.868 154.19 -434.868 -11010.4 -108.151 175.797 -109.421 -13304.7 GPRESSURE: 545600 631.954 -291.765 221.31 -377.135 1271.69 22.5135 200.59 -216.901 -1056.19 PRESSAVG: 545600 521.617 -174.609 101.928 -174.609 702.322 20.3612 129.027 9.09642 -1219.94 GPRESSAVG: 545600 520.718 -176.669 97.7029 -162.532 699.657 23.1482 129.747 7.489 -1217.24 ENERGY: 545600 6536.5076 12285.5552 5021.8253 223.0521 -113674.4746 1308.5180 3.4887 0.0000 35025.4395 -53270.0882 306.8711 -88295.5277 -53092.4471 309.1826 -12077.6547 282.4853 452816.5179 1.3318 1.0447 SMD 545700 -7.07863 -12.9606 1.25387 0 0 -463.032 PRESSURE: 545700 -12106.7 -186.75 22.9926 -186.75 -11707.8 -228.001 46.7311 -244.334 -13678.7 GPRESSURE: 545700 312.547 -217.713 30.0936 -357.103 578.167 -138.129 130.393 -280.036 -1219.75 PRESSAVG: 545700 391.941 -231.863 218.6 -231.863 858.658 11.2447 242.891 2.43305 -1241.84 GPRESSAVG: 545700 397.01 -236.533 229.187 -243.794 851.966 6.17702 231.372 8.12774 -1231.86 ENERGY: 545700 6326.0254 12326.4339 5051.3753 236.3467 -113460.4158 1070.5342 4.5278 0.0000 35143.5606 -53301.6119 307.9060 -88445.1725 -53108.2262 308.5914 -12497.7324 -109.6785 453818.6086 2.9210 5.7042 SMD 545800 -7.08302 -13.0394 1.35085 0 0 -497.069 PRESSURE: 545800 -11327.9 -623.104 227.707 -623.104 -10817.4 311.826 251.083 293.831 -13233.9 GPRESSURE: 545800 960.293 -462.137 180.05 -519.657 1489.63 128.39 115.693 128.446 -774.557 PRESSAVG: 545800 534.548 -227.18 167.155 -227.18 745.087 34.8791 194.346 18.0055 -1226.48 GPRESSAVG: 545800 532.265 -216.43 176.147 -235.922 753.115 27.1322 185.463 20.2422 -1235.91 ENERGY: 545800 6309.3471 12192.2957 4985.8363 245.9786 -113839.5136 1501.5275 5.3622 0.0000 35410.6381 -53188.5280 310.2460 -88599.1661 -52996.5128 309.0809 -11793.0633 558.4559 453245.9824 17.7179 16.4888 SMD 545900 -7.04608 -13.0541 1.1689 0 0 -434.211 PRESSURE: 545900 -12300.9 -513.91 292.406 -513.91 -11640.2 -39.1414 321.83 -57.107 -13235.8 GPRESSURE: 545900 167.825 -334.203 328.557 -195.347 477.392 59.7131 143.265 -99.6858 -1195.68 PRESSAVG: 545900 496.474 -125.473 71.4686 -125.473 742.203 35.0437 100.349 12.4895 -1218.21 GPRESSAVG: 545900 493.413 -123.131 61.1475 -120.317 738.723 41.4716 108.025 15.0206 -1224.93 ENERGY: 545900 6463.1514 12324.8513 4994.5499 264.0240 -113458.6266 1226.8833 4.6033 0.0000 35012.6597 -53167.9037 306.7591 -88180.5634 -52982.4537 309.3691 -12392.3281 -183.4887 455603.5238 6.8222 2.4035 SMD 546000 -6.97756 -12.9995 0.94508 0 0 -356.802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 546000 -11635.2 -294.845 -108.91 -294.845 -11473.9 -178.555 -72.5221 -191.025 -12782.4 GPRESSURE: 546000 777.48 -193.02 -55.1163 -198.94 754.445 -109.624 -136.279 -309.137 -992.007 PRESSAVG: 546000 496.387 -148.794 18.3304 -148.794 614.755 -4.30097 50.6531 -19.0922 -1165.53 GPRESSAVG: 546000 499.144 -146.969 20.8877 -144.069 616.414 -7.22315 47.4256 -22.9835 -1162.15 TIMING: 546000 CPU: 12454.5, 0.0227745/step Wall: 12454.5, 0.0227745/step, 34.5034 hours remaining, 176.097656 MB of memory 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 6456.5828 12118.0187 4990.4540 222.0879 -113850.6624 1494.6883 5.6831 0.0000 35274.6642 -53288.4833 309.0547 -88563.1475 -53104.8992 309.2590 -11963.8743 179.9726 455617.0124 -18.1302 -15.5304 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 -7.0721 -13.019 1.07704 0 0 -402.992 PRESSURE: 546100 -12399.7 -93.1514 328.898 -93.1514 -11895.3 54.7694 355.299 41.0515 -13298.2 GPRESSURE: 546100 91.4654 73.3121 328.666 36.9824 460.976 -155.138 110.169 -77.371 -1106.92 PRESSAVG: 546100 470.757 -139.844 108.157 -139.844 679.228 -68.9269 140.298 -82.7324 -1089.42 GPRESSAVG: 546100 467.356 -147.29 109.257 -145.196 678.544 -69.5739 155.805 -81.5956 -1084.27 ENERGY: 546100 6490.6734 12237.2523 5006.5472 249.0802 -113809.0019 1269.9028 3.6368 0.0000 35286.6499 -53265.2593 309.1597 -88551.9093 -53079.8574 309.0586 -12531.0632 -184.8258 455883.6105 20.1893 20.5427 SMD 546200 -7.04239 -12.9862 1.18947 0 0 -442.396 PRESSURE: 546200 -11741.6 -240.854 209.888 -240.854 -12267.6 82.7215 229.285 66.9251 -13114.5 GPRESSURE: 546200 631.554 -112.178 229.278 -178.072 387.437 94.8432 96.4735 -97.049 -1095.8 PRESSAVG: 546200 455.317 -133.64 72.1959 -133.64 607.267 88.0821 98.144 71.1938 -1157.42 GPRESSAVG: 546200 456.578 -130.557 63.5365 -134.729 598.984 98.4021 89.8095 62.0979 -1160.16 ENERGY: 546200 6449.5516 12112.1171 5033.2945 276.2546 -113776.5284 1456.5058 2.0730 0.0000 35150.5720 -53296.1597 307.9675 -88446.7317 -53106.5687 308.8091 -12374.5925 -25.6028 456164.8116 -31.6108 -34.8652 SMD 546300 -7.09399 -13.1385 1.26406 0 0 -468.658 PRESSURE: 546300 -11165.6 -208.797 66.8494 -208.797 -11284.6 225.544 90.6142 210.86 -12925 GPRESSURE: 546300 726.856 -67.714 99.4538 -186.512 1177.22 251.223 -114.421 188.631 -878.61 PRESSAVG: 546300 398.805 -117.754 50.6077 -117.754 558.31 31.7772 68.9208 21.3609 -938.38 GPRESSAVG: 546300 390.159 -120.689 55.6662 -103.295 571.321 24.814 63.4422 17.0335 -940.94 ENERGY: 546300 6428.1168 12231.3224 4991.6961 246.6522 -113765.1841 1319.7971 2.8135 0.0000 35227.0759 -53317.7101 308.6377 -88544.7860 -53132.4842 308.5832 -11791.7502 341.8202 455668.1297 6.2452 6.8469 SMD 546400 -7.09601 -12.9766 0.974908 0 0 -368.554 PRESSURE: 546400 -11447.2 11.8578 103.765 11.8578 -12038.4 -388.234 122.359 -398.617 -13530.7 GPRESSURE: 546400 476.028 42.8907 221.403 -18.1363 393.562 -206.2 39.2972 -17.0053 -1272.74 PRESSAVG: 546400 460.549 -77.3613 107.152 -77.3613 592.238 -32.1665 127.719 -47.2008 -1064.03 GPRESSAVG: 546400 469.273 -85.9103 99.3263 -80.8224 589.988 -35.3279 130.271 -45.7496 -1063.93 ENERGY: 546400 6483.1530 12207.7224 4988.2181 250.5965 -113556.8097 1215.4844 3.5854 0.0000 35135.7989 -53272.2509 307.8380 -88408.0498 -53089.5715 309.1832 -12338.7394 -134.3842 455590.7557 -3.7477 -1.5564 SMD 546500 -7.16612 -13.1485 0.959413 0 0 -363.519 PRESSURE: 546500 -11741.7 -134.354 588.626 -134.354 -11995.4 -132.498 612.141 -148.771 -12682.1 GPRESSURE: 546500 675.017 9.30362 372.774 -11.8474 367.715 68.4286 508.305 104.635 -711.041 PRESSAVG: 546500 447.761 -28.8018 53.6691 -28.8018 642.949 -110.185 75.4311 -120.695 -1060.21 GPRESSAVG: 546500 448.279 -18.7674 54.0155 -31.1147 634.636 -98.9594 74.8567 -115.909 -1052.23 ENERGY: 546500 6504.5882 12147.6202 4983.8972 239.7359 -113209.8323 939.8369 2.7028 0.0000 35039.8236 -53351.6275 306.9971 -88391.4512 -53165.8838 307.9543 -12139.7641 110.5637 455558.1189 10.1677 10.2280 SMD 546600 -7.06179 -13.0749 1.1132 0 0 -417.29 PRESSURE: 546600 -12126.3 -315.237 327.529 -315.237 -11887 69.6675 350.036 47.4017 -12991.1 GPRESSURE: 546600 430.548 -332.454 93.824 -96.3815 286.054 -30.0963 22.5958 64.8701 -1085.65 PRESSAVG: 546600 555.592 -81.1647 183.782 -81.1647 554.003 -98.4143 205.045 -117.38 -1069.58 GPRESSAVG: 546600 557.288 -81.8998 194.763 -80.5822 559.67 -105.4 199.561 -121.386 -1080.45 ENERGY: 546600 6553.0763 12314.5254 5034.4847 269.9162 -113805.7975 1230.5390 3.1053 0.0000 35057.9166 -53342.2339 307.1557 -88400.1505 -53163.6516 308.6812 -12334.8211 -123.0153 455086.1809 13.3367 12.1685 SMD 546700 -7.18695 -13.1992 0.928563 0 0 -353.496 PRESSURE: 546700 -12422.5 196.056 79.4884 196.056 -11480.6 -166.952 106.302 -191.995 -13926.5 GPRESSURE: 546700 -68.7239 274.875 22.4577 106.815 600.285 -40.8787 89.5724 -11.507 -1821 PRESSAVG: 546700 562.848 -33.2774 106.139 -33.2774 667.698 -45.4024 127.421 -67.6448 -1289.04 GPRESSAVG: 546700 562.291 -40.7608 97.1654 -29.9461 666.17 -48.6142 139.688 -57.9194 -1280.44 ENERGY: 546700 6444.6404 12281.4341 5031.2793 243.9384 -113477.3480 1126.6284 3.7245 0.0000 34999.5503 -53346.1526 306.6443 -88345.7029 -53155.7274 308.8442 -12609.8562 -429.8120 456446.0743 -19.4968 -17.3250 SMD 546800 -6.90313 -13.0072 1.1458 0 0 -429.31 PRESSURE: 546800 -11227.2 -149.082 285.811 -149.082 -11475 -151.876 304.565 -170.295 -12916.1 GPRESSURE: 546800 1275.66 112.992 243.932 -126.223 1224.32 -138.756 330.889 -281.521 -739.86 PRESSAVG: 546800 560.794 -12.5773 93.7227 -12.5773 610.338 -26.286 111.699 -44.2557 -1131.58 GPRESSAVG: 546800 558.465 -17.1686 100.081 -22.0216 623.392 -27.4671 110.974 -49.4859 -1135.76 ENERGY: 546800 6418.1613 12098.6076 4907.2686 255.9535 -113962.3719 1638.5611 1.7893 0.0000 35200.1906 -53441.8398 308.4022 -88642.0305 -53250.7541 308.0499 -11872.7220 586.7056 455231.3813 13.1828 15.3645 SMD 546900 -6.99831 -12.8571 1.41973 0 0 -524.821 PRESSURE: 546900 -12254.9 -207.446 165.903 -207.446 -12161.1 -311.831 181.399 -319.03 -13810.9 GPRESSURE: 546900 28.8597 30.3206 233.345 -103.406 281.474 -288.924 245.444 -415.244 -1610.99 PRESSAVG: 546900 519.483 49.7722 -4.68925 49.7722 694.126 -160.297 11.8147 -174.069 -1217.39 GPRESSAVG: 546900 515.913 56.7453 7.42134 57.008 688.026 -152.827 0.926416 -176.51 -1218.98 ENERGY: 546900 6310.9142 12267.0336 4959.2499 236.9311 -113659.3878 1223.4282 1.7597 0.0000 35292.4841 -53367.5870 309.2108 -88660.0711 -53177.6072 308.3178 -12742.3166 -433.5520 456572.9689 -1.2603 -5.0142 SMD 547000 -7.14158 -13.1547 1.33533 0 0 -495.848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 547000 -11617.1 63.0705 20.131 63.0705 -11430.6 -98.1118 32.709 -106.817 -13118.8 GPRESSURE: 547000 593.444 92.132 51.2902 -183.949 1144.42 -126.966 213.595 -93.3279 -1020.83 PRESSAVG: 547000 515.785 11.3981 64.3004 11.3981 623.533 27.4887 82.6063 14.6465 -1187.25 GPRESSAVG: 547000 517.348 14.0352 53.9057 10.2146 610.429 23.3317 93.4411 13.093 -1194.01 TIMING: 547000 CPU: 12477.4, 0.02294/step Wall: 12477.4, 0.02294/step, 34.7478 hours remaining, 176.097656 MB of memory 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 6389.8936 12292.2748 5067.8600 256.9142 -113513.2969 1313.9645 1.8294 0.0000 34734.0718 -53456.4885 304.3183 -88190.5603 -53272.6124 307.1215 -12055.4882 239.0082 455566.8654 -15.9774 -22.0790 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 -7.11018 -13.1101 1.68531 0 0 -617.777 PRESSURE: 547100 -12325.1 99.7108 -88.9339 99.7108 -11342.7 -109.821 -76.2755 -116.149 -13610.4 GPRESSURE: 547100 -76.0918 71.773 -28.2854 -117.737 789.053 -138.427 6.75709 -133.382 -1552.81 PRESSAVG: 547100 432.95 45.1929 27.7579 45.1929 766.763 -24.0312 42.2129 -34.1717 -1240.74 GPRESSAVG: 547100 432.188 48.495 35.7515 37.1875 772.706 -19.9513 46.8256 -30.4982 -1231.88 ENERGY: 547100 6455.0272 12297.9540 4934.5106 250.9788 -113482.8618 1075.9856 2.1017 0.0000 35060.7922 -53405.5117 307.1809 -88466.3040 -53223.6956 307.6778 -12426.0463 -279.9492 455139.9047 -13.6750 -8.9968 SMD 547200 -7.11003 -13.1982 1.60582 0 0 -590.509 PRESSURE: 547200 -11495.6 98.8522 -37.1857 98.8522 -11489.5 238.992 -21.0899 226.29 -13913.6 GPRESSURE: 547200 497.386 -94.5838 108.182 149.782 663.719 -1.31074 43.5256 295.6 -1721.18 PRESSAVG: 547200 560.392 -16.518 -51.6173 -16.518 758.259 -88.1482 -38.8444 -99.4737 -1222.05 GPRESSAVG: 547200 559.896 -21.9582 -49.9773 -19.0171 758.089 -92.1481 -49.5435 -95.1845 -1220.37 ENERGY: 547200 6508.8569 12140.6709 4966.4871 234.9290 -113672.4995 1253.1744 2.8498 0.0000 35126.1975 -53439.3340 307.7539 -88565.5315 -53250.0694 308.0446 -12299.5766 -186.6920 453855.2995 32.2020 32.5396 SMD 547300 -7.04858 -13.2408 1.27706 0 0 -476.645 PRESSURE: 547300 -11920.1 -34.3209 -217.944 -34.3209 -12190.7 121.886 -195.561 92.941 -14085.4 GPRESSURE: 547300 316.896 -97.5927 -117.355 -76.7354 301.508 -166.127 -163.49 -105.829 -1480.48 PRESSAVG: 547300 625.518 -15.4452 -93.6895 -15.4452 713.374 -82.8041 -76.0124 -101.932 -1308.25 GPRESSAVG: 547300 635.749 -5.58291 -101.414 -7.11257 717.845 -77.1294 -75.977 -106.192 -1315.29 ENERGY: 547300 6390.6099 12199.3061 5048.1878 240.9587 -113475.4061 1107.5185 3.3299 0.0000 35066.7888 -53418.7062 307.2334 -88485.4950 -53225.8369 308.3670 -12732.0828 -287.3584 455080.9190 10.2128 12.7679 SMD 547400 -6.92908 -13.0622 0.912728 0 0 -350.427 PRESSURE: 547400 -11592 -3.79614 -267.76 -3.79614 -11894.5 111.743 -243.903 92.3425 -13977.8 GPRESSURE: 547400 700.23 -184.865 -92.0497 -115.912 547 -41.675 -108.229 68.5098 -1633.86 PRESSAVG: 547400 638.063 11.7985 -21.8322 11.7985 635.776 10.1389 -1.70799 -10.8403 -1208.19 GPRESSAVG: 547400 631.113 4.9314 -19.6989 20.211 634.28 9.44902 1.44524 -16.1728 -1206.46 ENERGY: 547400 6381.4833 12320.5369 4987.5356 238.6455 -113331.6338 995.0666 2.7232 0.0000 34975.1972 -53430.4455 306.4309 -88405.6427 -53250.2764 307.6950 -12488.0875 -128.8772 453986.0506 21.8842 19.6434 SMD 547500 -6.96428 -13.0247 0.959353 0 0 -366.972 PRESSURE: 547500 -11387.3 7.35525 -704.723 7.35525 -11976.2 -61.2694 -674.518 -70.0672 -13061.4 GPRESSURE: 547500 775.363 173.861 -291.059 144.504 618.927 49.0513 -284.134 110.069 -676.216 PRESSAVG: 547500 689.918 -0.849296 -138.789 -0.849296 674.875 102.384 -114.409 91.875 -1369.22 GPRESSAVG: 547500 688.052 6.34983 -141.802 -6.49089 672.166 102.108 -110.623 102.891 -1372.46 ENERGY: 547500 6450.3694 12149.6513 4997.1210 244.8301 -113670.9947 1212.9613 4.2048 0.0000 35143.3055 -53468.5513 307.9038 -88611.8567 -53284.3421 308.0420 -12141.6091 239.3580 453627.0358 -1.4749 -4.0799 SMD 547600 -6.62504 -12.7707 1.02194 0 0 -389.062 PRESSURE: 547600 -12032.8 -240.14 -48.7886 -240.14 -12024.4 -417.048 -30.9493 -436.75 -13352 GPRESSURE: 547600 234.075 40.7568 36.5793 -226.999 415.118 -315.43 24.8725 -359.263 -1354.56 PRESSAVG: 547600 691.797 56.9718 -53.3372 56.9718 572.825 44.0047 -32.0833 31.1133 -1319.47 GPRESSAVG: 547600 695.494 43.5676 -49.0514 64.4578 574.441 38.3227 -33.6789 26.475 -1323.31 ENERGY: 547600 6368.1663 12178.0007 4988.6744 250.9968 -113414.5546 936.0016 1.7369 0.0000 35131.9798 -53558.9982 307.8046 -88690.9779 -53366.5908 307.9352 -12469.7330 -235.1228 455653.3611 -18.2814 -17.7913 SMD 547700 -7.01242 -13.0962 0.799779 0 0 -312.231 PRESSURE: 547700 -11919.9 -237.074 -233.271 -237.074 -11319.6 -240.757 -222.206 -259.321 -13335.5 GPRESSURE: 547700 334.958 -102.707 -164.629 -57.7767 625.204 -152.456 9.45944 -49.6953 -1554.89 PRESSAVG: 547700 556.312 2.01274 -41.0006 2.01274 689.254 -28.711 -30.2567 -45.4102 -1263.48 GPRESSAVG: 547700 556.681 4.71336 -45.0044 -2.53726 681.056 -26.7154 -45.0006 -46.5037 -1258.19 ENERGY: 547700 6439.3751 12268.5949 4999.9715 246.4851 -113320.9516 854.2534 1.2486 0.0000 34940.1986 -53570.8244 306.1243 -88511.0231 -53385.5675 307.5326 -12191.6495 -198.2434 456381.4938 -5.9717 -6.8186 SMD 547800 -6.75849 -12.9679 1.23684 0 0 -464.41 PRESSURE: 547800 -11424.7 -94.9665 -300.158 -94.9665 -11201.4 -358.865 -287.312 -380.365 -12917.6 GPRESSURE: 547800 672.26 60.3338 -44.7776 53.2459 809.328 -246.292 -32.439 -94.5043 -945.13 PRESSAVG: 547800 513.27 40.5899 -56.8509 40.5899 657.376 -44.7377 -47.2456 -66.0976 -1141.53 GPRESSAVG: 547800 516.285 41.3852 -53.8597 31.3244 655.607 -46.1039 -26.2238 -54.8726 -1139.97 ENERGY: 547800 6311.2744 12129.1993 4987.6649 275.9288 -113466.6094 981.8117 2.0217 0.0000 35239.8590 -53538.8496 308.7497 -88778.7085 -53358.9676 307.5239 -11847.8825 178.8194 454677.1763 9.7048 10.6404 SMD 547900 -6.96314 -13.0575 1.16976 0 0 -441.455 PRESSURE: 547900 -11837.9 32.8425 -56.9133 32.8425 -12172.2 -294.157 -41.4768 -310.283 -13792.2 GPRESSURE: 547900 136.019 15.7818 63.6266 -27.4935 -57.9766 -195.916 -48.5204 -54.4126 -1879.78 PRESSAVG: 547900 520.45 -34.5562 -82.1524 -34.5562 670.497 -42.4645 -70.2993 -57.1028 -1192.53 GPRESSAVG: 547900 521.514 -31.6275 -86.2703 -33.7585 672.881 -50.6325 -71.7298 -55.6442 -1191.62 ENERGY: 547900 6491.3972 12281.2958 4988.7007 241.1540 -113268.0532 726.0011 3.4943 0.0000 35001.8419 -53534.1681 306.6644 -88536.0100 -53354.1539 308.4496 -12600.7472 -600.5790 455460.5038 -0.5269 0.9247 SMD 548000 -7.09689 -13.05 1.18008 0 0 -445.389 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 548000 -11798.5 67.3298 -174.446 67.3298 -11649.1 189.876 -167.83 186.188 -12771.1 GPRESSURE: 548000 650.639 54.6041 -67.3418 -11.2209 793.509 -97.0082 -55.9209 83.1321 -813.987 PRESSAVG: 548000 528.809 -91.021 13.8641 -91.021 569.153 -2.7879 24.3694 -14.1758 -1099.28 GPRESSAVG: 548000 523.602 -90.5133 14.6427 -91.2909 580.221 10.2229 21.0566 -32.4666 -1098.73 TIMING: 548000 CPU: 12500.3, 0.0229196/step Wall: 12500.3, 0.0229196/step, 34.7105 hours remaining, 176.097656 MB of memory 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 6363.8780 12201.0335 4997.2212 247.3766 -113470.9198 961.7897 1.4261 0.0000 35265.1904 -53433.0043 308.9717 -88698.1948 -53246.9968 308.8161 -12072.8986 210.0538 453918.4241 -0.4383 1.6972 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 -6.91996 -13.0363 1.30032 0 0 -487.508 PRESSURE: 548100 -12301.7 -113.9 -216.268 -113.9 -11590.7 180.839 -201.566 173.957 -13098.6 GPRESSURE: 548100 394.398 -62.578 -50.1589 -82.968 696.193 80.4854 -254.536 92.198 -1025.76 PRESSAVG: 548100 582.855 -40.8272 -32.7435 -40.8272 633.033 8.43456 -21.4603 2.50277 -1193.02 GPRESSAVG: 548100 588.766 -48.4597 -24.1321 -33.1859 632.803 11.3784 -28.8531 8.22212 -1189.63 ENERGY: 548100 6434.8665 12172.1468 4993.8300 242.2336 -113506.7557 1081.6232 1.5398 0.0000 34996.4195 -53584.0964 306.6169 -88580.5159 -53400.6720 308.0882 -12330.3291 21.6096 454801.8399 7.6222 10.6476 SMD 548200 -6.87003 -13.0421 1.16827 0 0 -441.98 PRESSURE: 548200 -12133.3 302.331 -292.231 302.331 -12439.1 -116.572 -275.46 -130.421 -13974.2 GPRESSURE: 548200 261.781 181.21 -89.1692 190.688 118.716 -31.046 -180.75 2.60438 -1564.79 PRESSAVG: 548200 675.947 -3.95675 -54.0278 -3.95675 559.302 -38.4874 -39.7336 -45.263 -1196.45 GPRESSAVG: 548200 665.659 5.22301 -54.9755 4.56143 558.564 -35.0577 -41.1022 -45.296 -1198.26 ENERGY: 548200 6404.8449 12116.7400 4913.1557 252.1930 -113177.5876 784.3867 1.5012 0.0000 35072.0029 -53632.7632 307.2791 -88704.7661 -53448.9741 307.8502 -12848.8913 -394.7653 455607.4648 12.9331 8.6529 LDB: ============= START OF LOAD BALANCING ============== 12513.6 LDB: ============== END OF LOAD BALANCING =============== 12513.6 SMD 548300 -7.07259 -13.0851 1.03694 0 0 -396.704 PRESSURE: 548300 -11402 -163.743 -156.765 -163.743 -11659.1 -529.429 -133.507 -534.454 -13426.2 GPRESSURE: 548300 935.519 22.5427 80.079 -1.04156 1030.94 -202.617 -21.0056 -240.858 -1040.98 PRESSAVG: 548300 630.191 -41.5634 -50.5459 -41.5634 566.599 -50.912 -32.85 -55.8506 -1168.36 GPRESSAVG: 548300 621.183 -50.9126 -60.5999 -45.515 572.27 -67.5047 -31.1194 -53.2066 -1164.23 ENERGY: 548300 6350.6970 12192.2797 4966.8391 244.0247 -113869.2016 1377.4423 2.3608 0.0000 35086.0709 -53649.4871 307.4023 -88735.5580 -53465.9869 307.8949 -12162.4607 308.4946 454064.4583 9.4779 9.7396 LDB: ============= START OF LOAD BALANCING ============== 12515.9 LDB: TIME 12515.9 LOAD: AVG 1.56416 MAX 1.61801 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28467 LDB: TIME 12515.9 LOAD: AVG 1.56416 MAX 1.61801 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28467 LDB: ============== END OF LOAD BALANCING =============== 12515.9 SMD 548400 -7.04066 -13.0029 0.773955 0 0 -305.692 PRESSURE: 548400 -12074.6 2.45791 -77.9827 2.45791 -11637.5 104.194 -49.775 97.0687 -13305 GPRESSURE: 548400 168.036 72.7231 -57.0841 -141.023 521.149 115.521 125.255 54.8564 -1155.19 PRESSAVG: 548400 488.989 -109.917 42.9839 -109.917 599.413 -83.7004 71.2454 -93.8264 -1115.81 GPRESSAVG: 548400 496.647 -111.421 56.3556 -115.764 593.109 -74.0662 79.2084 -89.9864 -1118.76 ENERGY: 548400 6379.4556 12149.5596 4950.4610 244.0018 -113435.8456 941.0428 2.9857 0.0000 35073.2774 -53695.0618 307.2902 -88768.3392 -53508.4860 307.4713 -12339.0465 -155.3345 456408.5449 -9.1363 -9.6689 SMD 548500 -7.11263 -13.0734 0.952417 0 0 -368.036 PRESSURE: 548500 -11943.6 -16.2739 100.082 -16.2739 -12093.8 95.4352 129.935 92.9273 -13661.4 GPRESSURE: 548500 160.139 106.312 -42.9161 40.0133 430.892 -37.3545 -28.1577 147.017 -1344.48 PRESSAVG: 548500 496.181 -37.1238 54.0161 -37.1238 646.418 -15.3823 83.8464 -16.8748 -1215.37 GPRESSAVG: 548500 502.384 -29.8682 32.4326 -38.3966 647.193 -16.7123 73.2898 -25.4525 -1221.24 ENERGY: 548500 6397.1066 12095.8532 5012.5363 239.7016 -113721.0511 1177.1066 3.2833 0.0000 35065.7299 -53729.7336 307.2241 -88795.4635 -53537.3340 307.2968 -12566.2710 -251.1489 455962.8597 -24.2561 -23.8865 SMD 548600 -7.21901 -12.8303 1.37603 0 0 -515.544 PRESSURE: 548600 -11472 -524.629 12.1207 -524.629 -11772.7 -409.709 36.1907 -409.007 -13330 GPRESSURE: 548600 484.072 -409.251 41.5301 -299.723 729.092 -298.104 -24.8268 -90.6635 -1312.71 PRESSAVG: 548600 532.601 -88.1217 -5.16826 -88.1217 709.457 -53.2579 26.0824 -59.4533 -1188.43 GPRESSAVG: 548600 523.622 -85.7047 -7.72727 -86.397 710.349 -60.7824 19.1106 -56.2145 -1182.25 ENERGY: 548600 6379.2282 12250.7166 4981.3558 253.0296 -113806.8694 1256.7855 2.5600 0.0000 35040.9397 -53642.2540 307.0069 -88683.1937 -53450.7950 307.3175 -12191.5432 -33.1831 455754.3829 17.8759 17.2415 SMD 548700 -7.15171 -13.2872 1.23755 0 0 -467.784 PRESSURE: 548700 -11187.6 -186.851 -78.9119 -186.851 -11959.9 -225.41 -50.7238 -231.884 -12650.9 GPRESSURE: 548700 977.306 51.4689 -179.31 -116.864 553.116 145.184 235.618 -108.268 -871.475 PRESSAVG: 548700 584.083 -183.178 17.6107 -183.178 606.423 -3.25367 38.3248 -4.9675 -1274 GPRESSAVG: 548700 591.44 -172.187 28.3648 -181.93 603.983 8.02609 44.8379 -3.29381 -1277.46 ENERGY: 548700 6326.0031 12136.0890 5024.2560 249.6752 -113863.8202 1334.1991 2.8440 0.0000 35116.4978 -53674.2560 307.6689 -88790.7538 -53486.5715 307.1724 -11932.7828 219.6489 454983.7554 -27.8322 -27.3454 SMD 548800 -7.1847 -12.9344 1.39187 0 0 -521.742 PRESSURE: 548800 -11917.5 -442.779 -175.739 -442.779 -11375.2 -84.0168 -160.131 -67.3664 -13496.1 GPRESSURE: 548800 443.663 -244.401 -176.071 -229.866 774.607 -81.5543 -194.96 -72.0121 -1292.46 PRESSAVG: 548800 545.952 -118.563 86.8066 -118.563 572.152 8.17783 107.374 13.23 -1100.88 GPRESSAVG: 548800 542.343 -130.494 80.386 -108.203 571.54 -0.390925 105.367 4.03013 -1097.88 ENERGY: 548800 6349.3550 12169.0287 4987.0117 217.6671 -113582.0880 1184.5062 1.9630 0.0000 35067.1723 -53605.3841 307.2368 -88672.5563 -53413.2954 307.9801 -12262.9206 -24.7290 456352.0484 5.7419 5.3332 SMD 548900 -7.04173 -13.1777 1.26044 0 0 -476.43 PRESSURE: 548900 -11218.9 -332.645 -30.6901 -332.645 -11446.9 -134.438 -14.1719 -140.971 -13337.5 GPRESSURE: 548900 949.515 -125.222 67.7724 -173.079 680.376 6.06051 64.6117 -83.3295 -1057.32 PRESSAVG: 548900 548.251 -95.3793 -21.516 -95.3793 703.519 -75.3386 -8.78161 -67.4581 -1244.55 GPRESSAVG: 548900 549.029 -103.148 -20.7557 -112.725 701.381 -65.0877 -2.42873 -47.4544 -1243.33 ENERGY: 548900 6337.9486 12170.7725 4995.8279 254.9259 -113529.5315 1265.8513 1.7381 0.0000 34964.8145 -53537.6528 306.3400 -88502.4673 -53354.6951 307.2842 -12001.0878 190.8563 455691.8946 2.4057 2.3606 SMD 549000 -7.29849 -13.0839 1.43963 0 0 -539.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 549000 -11653.6 -193.939 -254.061 -193.939 -11789.7 185.171 -241.424 187.918 -13765.4 GPRESSURE: 549000 264.992 -139.05 -156.321 -141.375 246.39 95.0089 -183.424 75.3679 -1669.37 PRESSAVG: 549000 772.288 -53.5396 -113.687 -53.5396 571.788 16.5287 -98.5069 15.4495 -1360.4 GPRESSAVG: 549000 764.052 -48.5276 -109.796 -47.0157 579.551 18.0848 -93.6942 12.4929 -1362.11 TIMING: 549000 CPU: 12523.2, 0.0229133/step Wall: 12523.2, 0.0229133/step, 34.6945 hours remaining, 176.097656 MB of memory 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 6304.0257 12095.4781 4979.8666 259.1873 -113211.9204 950.0740 2.0121 0.0000 35185.0224 -53436.2543 308.2693 -88621.2767 -53245.0397 307.0208 -12402.8995 -385.9945 456790.8676 -5.4413 -6.1684 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 -7.05812 -13.1578 1.41922 0 0 -532.287 PRESSURE: 549100 -11484.2 -25.254 -113.993 -25.254 -11555.6 107.381 -100.511 110.682 -13492.6 GPRESSURE: 549100 725.194 -118.439 -89.4888 -34.2186 588.286 18.9477 -0.255312 23.0585 -1180.23 PRESSAVG: 549100 689.325 -62.7837 -2.24876 -62.7837 557.608 75.4221 11.2176 76.6831 -1246.42 GPRESSAVG: 549100 701.493 -65.2518 -11.3106 -73.6741 552.95 61.5654 9.17668 68.1033 -1245.14 ENERGY: 549100 6402.4609 12140.2339 5027.1306 244.8102 -113753.7786 1299.4752 2.6073 0.0000 35258.1080 -53378.9525 308.9096 -88637.0605 -53184.8477 307.6223 -12177.4614 44.4171 455880.6223 0.1702 3.1024 SMD 549200 -7.31623 -13.228 1.03235 0 0 -398.237 PRESSURE: 549200 -11593.3 -122.178 -330.297 -122.178 -11130.8 241.762 -322.552 243.118 -13698 GPRESSURE: 549200 745.151 -110.944 -201.629 -144.435 870.797 105.442 -308.182 175.166 -1166.77 PRESSAVG: 549200 603.041 -109.216 -86.3995 -109.216 690.142 27.7715 -75.9599 26.5551 -1247.66 GPRESSAVG: 549200 599.391 -114.096 -68.8266 -111.586 693.022 38.766 -74.8516 26.7734 -1241.25 ENERGY: 549200 6417.8941 12059.9030 5039.2976 257.7222 -113517.3858 1289.0818 3.5259 0.0000 35172.6867 -53277.2745 308.1612 -88449.9612 -53090.9153 308.0115 -12140.7285 149.7246 455303.5701 15.1727 17.0532 SMD 549300 -7.33312 -13.21 0.985264 0 0 -382.226 PRESSURE: 549300 -11685 -407.416 -3.73988 -407.416 -11528.5 -107.165 8.21894 -105.436 -13233.4 GPRESSURE: 549300 582.129 -236.741 -31.5729 -224.186 816.731 56.9154 48.5657 -181.037 -1040.45 PRESSAVG: 549300 617.682 -121.13 80.5691 -121.13 625.927 -7.02967 96.3123 -8.09674 -1190.62 GPRESSAVG: 549300 616.997 -120.075 67.49 -105.155 621.367 -12.7632 96.7525 -5.52845 -1195.11 ENERGY: 549300 6545.8792 12220.2910 5008.8604 251.9204 -113711.7304 1317.6404 2.8161 0.0000 35116.8067 -53247.5162 307.6716 -88364.3229 -53070.8841 308.0864 -12148.9787 119.4698 456189.9227 17.6646 14.4188 SMD 549400 -7.36216 -13.2453 1.42125 0 0 -534.034 PRESSURE: 549400 -11377.9 118.381 83.4413 118.381 -11044.8 -253.372 92.0545 -244.831 -13216.3 GPRESSURE: 549400 731.18 176.269 18.2766 -22.2962 1066.99 48.4 -48.045 -113.781 -1023.83 PRESSAVG: 549400 611.071 -128.05 29.6887 -128.05 546.101 41.3498 39.6324 49.1385 -1172.94 GPRESSAVG: 549400 603.98 -117.958 29.039 -131.377 546.898 37.3952 37.2878 50.4056 -1171.87 ENERGY: 549400 6390.8032 12270.0447 4971.2105 239.0534 -113398.8049 1278.8185 2.9164 0.0000 34937.1845 -53308.7736 306.0979 -88245.9582 -53128.6541 307.7440 -11879.6620 258.1129 456048.6753 -5.2554 -6.9992 SMD 549500 -7.33887 -13.3304 1.41103 0 0 -530.83 PRESSURE: 549500 -11630.5 41.8407 -66.2626 41.8407 -12056.4 162.394 -56.0354 177.089 -13999.6 GPRESSURE: 549500 496.582 181.416 29.87 0.62275 208.855 281.744 -30.8724 239.408 -1739.99 PRESSAVG: 549500 666.486 -83.1935 17.278 -83.1935 548.513 74.1049 29.3015 81.4244 -1201.87 GPRESSAVG: 549500 668.618 -92.1722 18.4074 -85.6264 548.291 74.9323 22.8255 87.8642 -1204.45 ENERGY: 549500 6483.3702 12205.7985 5013.7673 254.2249 -113771.7551 1291.8982 2.5150 0.0000 35274.9870 -53245.1941 309.0575 -88520.1811 -53055.1665 308.3606 -12562.1405 -344.8510 455444.9901 4.3769 4.1533 SMD 549600 -7.17687 -13.176 1.12597 0 0 -432.149 PRESSURE: 549600 -11331.1 -275.322 351.879 -275.322 -11426.1 373.811 370.099 382.871 -13300.6 GPRESSURE: 549600 758.694 -204.158 167.042 -111.478 718.766 370.625 259.87 333.917 -1119.81 PRESSAVG: 549600 679.307 -111.733 43.9815 -111.733 553.316 15.4686 58.6323 23.2631 -1236.16 GPRESSAVG: 549600 678.087 -108.369 52.227 -113.609 552.403 23.0198 71.5597 16.332 -1241.18 ENERGY: 549600 6389.5102 12221.8494 5020.5294 254.8915 -113766.1009 1372.4741 3.3441 0.0000 35291.7239 -53211.7783 309.2041 -88503.5022 -53021.3884 308.3671 -12019.2804 119.2176 454520.2254 -1.1789 -3.5643 SMD 549700 -7.1547 -12.8771 0.936556 0 0 -366.695 PRESSURE: 549700 -11735.3 -119.35 417.299 -119.35 -11215.7 -40.6177 429.665 -41.2307 -13619.1 GPRESSURE: 549700 403.682 -164.394 192.434 -109.68 841.741 -39.4576 209.656 -66.9839 -1504.58 PRESSAVG: 549700 686.252 -105.021 46.2959 -105.021 578.283 123.318 63.3948 127.645 -1278.34 GPRESSAVG: 549700 687.469 -114.948 44.9525 -100.357 580.521 118.303 58.621 122.611 -1278.37 ENERGY: 549700 6346.3759 12194.9801 5023.5183 251.1947 -113568.3964 1290.8736 1.2687 0.0000 35297.8166 -53162.3684 309.2575 -88460.1850 -52981.7665 309.2227 -12190.0281 -86.3848 455829.5405 -4.6021 -3.4582 SMD 549800 -7.09051 -12.8006 0.968026 0 0 -377.975 PRESSURE: 549800 -11196.3 -15.943 383.878 -15.943 -11570.3 375.808 395.313 371.07 -12844.4 GPRESSURE: 549800 1027.78 -150.825 267.757 -48.6988 548.662 335.266 293.34 394.971 -1087.79 PRESSAVG: 549800 555.418 -70.7454 63.8706 -70.7454 619.711 118.82 74.902 117.315 -1174.35 GPRESSAVG: 549800 562.81 -51.2242 63.7518 -79.4023 617.241 124.087 62.554 117.982 -1169.42 ENERGY: 549800 6429.9562 12230.1007 4943.7358 245.5035 -113775.5542 1450.7756 1.3966 0.0000 35374.6669 -53099.4188 309.9308 -88474.0857 -52911.5846 308.7736 -11870.3321 162.8853 455171.0449 0.2584 3.5436 SMD 549900 -7.00149 -12.8601 1.20753 0 0 -461.525 PRESSURE: 549900 -11644.3 61.5015 265.794 61.5015 -11432.8 232.991 278.438 243.001 -13345.6 GPRESSURE: 549900 430.897 44.0853 166.215 69.6203 666.529 182.275 203.354 129.35 -1494.59 PRESSAVG: 549900 576.07 -61.6945 55.5133 -61.6945 747.417 173.957 72.7652 169.257 -1363.97 GPRESSAVG: 549900 578.659 -68.8154 67.7142 -57.6478 745.939 169.999 79.6024 170.173 -1361.48 ENERGY: 549900 6494.3707 12129.6925 5028.3314 225.9233 -113726.1843 1327.0980 1.5806 0.0000 35461.8691 -53057.3188 310.6948 -88519.1879 -52873.7719 309.6960 -12140.9280 -132.3876 453941.1288 -13.4930 -12.2937 SMDTITLE: TS CURRENT_POSITION FORCE SMD 550000 -7.01875 -13.2982 1.17434 0 0 -450.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 550000 -11560.2 -186.312 339.956 -186.312 -11867.9 162.5 363.659 157.639 -12529.3 GPRESSURE: 550000 939.881 -87.0469 220.733 -201.81 444.526 50.8836 181.146 118.38 -528.782 PRESSAVG: 550000 531.949 -148.285 32.2508 -148.285 641.795 165.873 49.643 172.775 -1198.64 GPRESSAVG: 550000 529.511 -150.328 24.9045 -146.675 646.585 162.79 47.4692 175.908 -1203.9 TIMING: 550000 CPU: 12546.1, 0.0228976/step Wall: 12546.1, 0.0228976/step, 34.6644 hours remaining, 176.097656 MB of memory 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 6372.3906 12346.3951 5014.9933 244.0059 -113501.2157 1153.2973 1.6857 0.0000 35345.4514 -53022.9965 309.6749 -88368.4478 -52833.0544 309.5504 -11985.8124 285.2084 453676.8994 -8.3003 -9.2664 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 -7.21678 -13.0243 1.10843 0 0 -427.792 PRESSURE: 550100 -11335.8 -403.81 193.206 -403.81 -10852.6 345.388 210.291 332.006 -13297 GPRESSURE: 550100 1226.04 -369.163 200.713 -313.811 1151.7 260.496 226.675 314.748 -897.909 PRESSAVG: 550100 570.146 4.41084 19.8778 4.41084 737.077 249.024 36.582 244.258 -1321.56 GPRESSAVG: 550100 575.911 13.1422 10.863 -4.72834 730.143 246.607 45.3717 246.8 -1319.72 ENERGY: 550100 6422.3665 12126.6796 4991.1633 235.5197 -113701.3971 1340.4036 1.9771 0.0000 35526.6015 -53056.6857 311.2620 -88583.2873 -52860.9500 309.2982 -11828.4674 493.2767 452426.5794 -4.7787 -4.5563 SMD 550200 -6.91923 -13.0187 1.26832 0 0 -483.686 PRESSURE: 550200 -11416 -35.2455 217.189 -35.2455 -11712.2 159.383 239.757 157.603 -13427.6 GPRESSURE: 550200 586.482 -49.4443 212.762 -26.1994 441.038 292.359 181.903 125.528 -1210.18 PRESSAVG: 550200 620.415 -109.054 54.4763 -109.054 739.269 152.033 76.4365 142.825 -1313.37 GPRESSAVG: 550200 615.827 -112.257 61.4243 -92.7312 744.73 153.417 84.267 140.471 -1314.8 ENERGY: 550200 6425.8946 12402.7232 5003.4677 259.8410 -113266.4147 1062.1146 2.0296 0.0000 35144.7529 -52965.5910 307.9165 -88110.3440 -52779.1551 309.6867 -12185.2839 -60.8880 453855.8303 15.4388 15.2518 SMD 550300 -6.95278 -13.0664 1.35375 0 0 -513.71 PRESSURE: 550300 -12254 -405.489 362.571 -405.489 -11625.5 488.037 388.592 484.196 -13586.6 GPRESSURE: 550300 215.811 -109.454 180.85 -308.073 769.687 243.445 272.275 160.878 -1211.3 PRESSAVG: 550300 476.424 -176.151 122.047 -176.151 676.346 56.4477 146.752 52.1189 -1127.38 GPRESSAVG: 550300 476.372 -174.361 125.025 -189.089 682.918 60.0146 131.149 33.8994 -1121.75 ENERGY: 550300 6426.4661 12452.4623 5025.2227 221.8180 -113389.1783 1052.5816 3.1352 0.0000 35270.2885 -52937.2039 309.0163 -88207.4925 -52749.9809 309.5540 -12488.6901 -75.2667 454199.1440 8.4647 12.5122 SMD 550400 -6.87141 -12.9068 1.27956 0 0 -488.284 PRESSURE: 550400 -12458.3 -153.306 263.396 -153.306 -12390.8 148.182 283.39 146.68 -12552.1 GPRESSURE: 550400 617.994 38.4189 189.226 -47.4741 311.513 -110.624 150.336 -26.6365 -610.109 PRESSAVG: 550400 596.143 -55.2805 56.4692 -55.2805 579.275 103.579 77.9826 102.822 -1111.74 GPRESSAVG: 550400 598.885 -58.3883 50.6954 -50.0814 584.104 101.023 87.763 109.772 -1120.26 ENERGY: 550400 6383.6948 12292.9797 5040.8162 239.7764 -113318.8723 1043.5623 2.1102 0.0000 35414.8085 -52901.1242 310.2825 -88315.9326 -52714.0373 310.1010 -12467.0467 106.4660 454167.2469 21.2263 20.9084 SMD 550500 -7.04729 -13.1036 1.13047 0 0 -436.84 PRESSURE: 550500 -11854.1 118.441 401.883 118.441 -12033.2 144.812 423.541 142.671 -12915 GPRESSURE: 550500 603.1 57.0477 290.506 164.026 759.268 129.166 359.051 -15.7773 -970.541 PRESSAVG: 550500 404.51 -75.6017 182.303 -75.6017 646.526 87.3195 205.686 83.2791 -1124.55 GPRESSAVG: 550500 390.221 -68.921 180.775 -77.9413 634.164 82.6985 202.41 89.2177 -1119.76 ENERGY: 550500 6460.0136 12386.6441 4992.3879 264.4820 -113505.8486 1196.2875 3.3663 0.0000 35372.6305 -52830.0367 309.9130 -88202.6672 -52646.8090 310.5176 -12267.4548 130.6091 454168.6262 -24.5046 -31.7932 SMD 550600 -6.93748 -13.0248 1.04965 0 0 -409.11 PRESSURE: 550600 -11975 -434.445 -162.575 -434.445 -11534.5 337.899 -141.254 333.067 -13420.4 GPRESSURE: 550600 558.341 -392.406 -113.496 -417.642 891.187 252.197 -64.2586 186.205 -1239.56 PRESSAVG: 550600 615.535 -46.2674 37.5264 -46.2674 671.915 3.1623 58.6246 1.92244 -1185.51 GPRESSAVG: 550600 615.555 -48.1518 38.9903 -47.7532 675.29 11.784 52.5005 0.720258 -1188.34 ENERGY: 550600 6458.0345 12274.5608 5048.7559 248.4881 -113742.4651 1420.0718 3.4190 0.0000 35407.1334 -52882.0017 310.2153 -88289.1351 -52694.4053 310.9012 -12309.9527 69.9884 454356.1327 33.9786 34.1668 SMD 550700 -7.16493 -12.8963 1.26048 0 0 -482.699 PRESSURE: 550700 -11912 -375.74 149.463 -375.74 -11563.3 -169.636 167.672 -178.992 -13583.8 GPRESSURE: 550700 357.787 -474.796 200.661 -166.374 771.178 -58.6817 144.239 -255.804 -1560.56 PRESSAVG: 550700 633.478 -177.579 -37.7699 -177.579 675.727 14.1895 -16.3041 5.66708 -1307.67 GPRESSAVG: 550700 634.398 -173.315 -34.1876 -169.981 674.129 13.2745 -17.6226 14.064 -1304.27 ENERGY: 550700 6493.2228 12278.9356 5052.0129 231.9156 -113285.6383 1008.9955 2.3194 0.0000 35206.9475 -53011.2889 308.4614 -88218.2364 -52826.4349 310.5690 -12353.0140 -143.8639 454808.7599 0.5114 1.4187 SMD 550800 -7.51976 -12.9108 1.12136 0 0 -434.716 PRESSURE: 550800 -11912.4 -1.31798 -279.467 -1.31798 -11376.4 75.8634 -262.03 71.8954 -13078.8 GPRESSURE: 550800 503.158 102.014 -131.557 47.8837 706.395 -68.9169 -146.99 -83.0594 -940.376 PRESSAVG: 550800 550.227 -144.85 -41.6838 -144.85 550.649 63.2841 -24.9897 57.6806 -1178.51 GPRESSAVG: 550800 549.34 -141.686 -47.0222 -146.321 541.007 68.8582 -18.9592 46.6914 -1184.33 ENERGY: 550800 6474.9136 12336.4022 5042.7508 237.2429 -113367.9100 1120.6812 1.9033 0.0000 35166.8369 -52987.1791 308.1100 -88154.0160 -52802.6533 309.8567 -12122.5468 89.7257 454268.1006 -25.8781 -31.3269 SMD 550900 -7.3691 -12.7479 1.28212 0 0 -490.91 PRESSURE: 550900 -11184.4 -402.595 -79.2657 -402.595 -11879.2 197.577 -63.2513 193.784 -13469.3 GPRESSURE: 550900 820.682 -286.12 -248.501 -354.581 353.729 46.2187 -104.332 187.983 -1399.69 PRESSAVG: 550900 575.129 -206.393 -22.7693 -206.393 639.343 117.801 -7.48256 114.31 -1203.74 GPRESSAVG: 550900 575.858 -214.434 -22.7471 -199.723 645.413 107.887 -11.5936 117.019 -1194.09 ENERGY: 550900 6450.2179 12231.0726 4986.9501 235.9707 -113318.0457 1116.0084 1.9965 0.0000 35232.7429 -53063.0865 308.6874 -88295.8295 -52872.8711 309.6513 -12177.6699 -75.0936 455339.4016 3.5792 9.0589 SMD 551000 -7.18239 -12.9312 1.44997 0 0 -549.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 551000 -11731.6 -115.902 139.115 -115.902 -12161.1 38.1766 149.46 32.3032 -13720.1 GPRESSURE: 551000 514.28 -11.086 158.171 -46.4584 79.3002 -10.1844 36.5568 117.382 -1751.63 PRESSAVG: 551000 663.934 -80.0292 117.597 -80.0292 501.942 16.0627 130.873 13.4092 -1244.37 GPRESSAVG: 551000 664.962 -73.8933 117.388 -90.893 507.845 10.8971 136.137 16.2396 -1252.77 TIMING: 551000 CPU: 12569, 0.0228661/step Wall: 12569, 0.0228661/step, 34.6105 hours remaining, 176.097656 MB of memory 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 6545.1938 12198.4050 4951.3359 238.0355 -113311.8587 1098.4926 2.5136 0.0000 35287.4748 -52990.4074 309.1669 -88277.8822 -52798.5722 309.0639 -12537.5921 -386.0151 455269.4958 -26.1650 -26.6531 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 -6.9469 -13.1198 1.34855 0 0 -514.682 PRESSURE: 551100 -11572.3 20.3373 -140.081 20.3373 -11713.8 -134.507 -122.59 -139.727 -12212.8 GPRESSURE: 551100 791.682 -11.274 -90.9165 -83.3269 787.404 -94.735 -65.4706 -146.889 -298.411 PRESSAVG: 551100 624.864 -157.365 9.90777 -157.365 539.081 -135.864 25.2564 -143.521 -1172.89 GPRESSAVG: 551100 626.503 -157.757 9.15002 -158.235 533.72 -120.346 26.7571 -136.537 -1178.65 ENERGY: 551100 6410.2764 12238.4986 5049.6219 243.2657 -113492.3148 1338.2463 2.2041 0.0000 35173.8368 -53036.3649 308.1713 -88210.2018 -52850.3910 309.5321 -11833.0047 426.8917 454847.6449 -2.9826 -6.1420 SMD 551200 -7.03602 -13.2567 0.964033 0 0 -381.451 PRESSURE: 551200 -11750.2 48.5552 -48.507 48.5552 -11531.7 -106.533 -24.8985 -107.639 -12334.3 GPRESSURE: 551200 437.264 117.341 -72.7711 213.864 633.075 47.1939 -87.3355 8.75553 -668.85 PRESSAVG: 551200 648.786 -165.641 97.1729 -165.641 503.505 112.241 118.092 111.025 -1100.64 GPRESSAVG: 551200 650.223 -172.912 106.304 -158.739 504.852 102.917 124.044 100.935 -1095.42 ENERGY: 551200 6474.6414 12148.0151 4934.9322 256.5525 -113257.7855 1090.5445 2.6135 0.0000 35241.5074 -53108.9788 308.7642 -88350.4862 -52921.6568 309.7307 -11872.0805 133.8297 455970.4348 17.2154 19.8848 SMD 551300 -6.8749 -13.1506 1.2007 0 0 -464.015 PRESSURE: 551300 -11375.4 -119.216 25.6128 -119.216 -11522.9 57.2735 53.6977 43.6185 -12855.8 GPRESSURE: 551300 890.534 -43.3304 -60.5712 -188.62 621.914 38.8371 96.9195 31.6579 -770.705 PRESSAVG: 551300 609.248 -62.8643 77.3015 -62.8643 519.627 94.2901 102.129 86.8413 -1176.58 GPRESSAVG: 551300 607.534 -64.2445 76.7253 -56.8383 520.435 90.1115 97.0809 88.0872 -1169.41 ENERGY: 551300 6429.8756 12272.8556 5012.7568 234.5014 -113470.8091 1128.1459 2.6344 0.0000 35177.9045 -53212.1349 308.2069 -88390.0394 -53024.2018 308.8816 -11918.0187 247.2477 454959.2020 -15.9003 -13.8152 SMD 551400 -6.97259 -13.2458 1.33996 0 0 -512.74 PRESSURE: 551400 -12000.9 -0.297913 -224.871 -0.297913 -12432.2 411.649 -201.15 393.858 -13648.8 GPRESSURE: 551400 300.727 -21.2809 -251.745 -164.548 -52.9355 356.813 -135.871 184.601 -1355.84 PRESSAVG: 551400 661.664 -175.574 43.6828 -175.574 470.719 117.255 63.9958 102.275 -1103.71 GPRESSAVG: 551400 660.683 -179.697 40.9249 -188.218 477.905 131.73 58.3542 105.539 -1111.63 ENERGY: 551400 6339.2495 12180.1475 5004.1269 256.0892 -113364.4225 1138.1459 2.1661 0.0000 35237.7036 -53206.7939 308.7308 -88444.4974 -53027.0539 309.2586 -12693.9488 -369.3494 456458.1014 9.5574 8.9870 SMD 551500 -6.96868 -13.3286 0.8926 0 0 -357.678 PRESSURE: 551500 -11458.3 -250.29 39.3502 -250.29 -11409.5 977.598 63.3159 953.03 -12882 GPRESSURE: 551500 449.345 -249.825 43.626 -185.854 414.262 656.378 168.578 634.147 -900.471 PRESSAVG: 551500 582.206 -203.128 34.595 -203.128 506.557 284.056 53.7205 267.395 -1077.34 GPRESSAVG: 551500 586.517 -200.421 32.6364 -195.515 498.756 272.02 46.9104 265.797 -1071.14 ENERGY: 551500 6361.7539 12331.2182 5089.6616 244.8398 -113512.4082 1168.3967 3.1108 0.0000 35078.6530 -53234.7744 307.3373 -88313.4274 -53048.2264 308.8608 -11916.5819 -12.2878 455277.1348 3.8064 4.7110 SMD 551600 -7.24824 -13.1097 0.982206 0 0 -389.154 PRESSURE: 551600 -11398 61.0107 45.7136 61.0107 -11718.3 265.374 61.8407 249.135 -13176 GPRESSURE: 551600 801.197 -57.0742 -65.7061 49.1273 798.317 90.0146 191.899 154.028 -1098.94 PRESSAVG: 551600 583.86 -235.065 36.215 -235.065 552.412 186.989 53.2066 168.826 -1122.39 GPRESSAVG: 551600 580.752 -228.83 40.6875 -237.258 562.385 186.582 52.7924 169.417 -1126.95 ENERGY: 551600 6342.7975 12189.7992 5111.5512 237.3211 -113655.7361 1310.7056 4.1152 0.0000 35371.2083 -53088.2379 309.9005 -88459.4462 -52893.8318 309.1261 -12097.4266 166.8588 454671.2563 4.6258 5.3948 SMD 551700 -7.0045 -13.1464 0.881785 0 0 -354.616 PRESSURE: 551700 -12724.8 -411.779 -228.439 -411.779 -12889.2 612.772 -213.119 603.087 -14041.5 GPRESSURE: 551700 -131.837 -170.33 -172.496 -181.417 -242.901 220.7 -64.3961 238.426 -1921.66 PRESSAVG: 551700 584.505 -268.819 30.762 -268.819 503.285 189.302 44.361 178.614 -995.356 GPRESSAVG: 551700 588.491 -266.567 28.791 -271.18 503.381 191.975 53.7985 171.749 -993.416 ENERGY: 551700 6416.2232 12331.0542 5038.2325 248.5133 -113410.2626 1061.0898 3.1606 0.0000 35352.2480 -52959.7410 309.7344 -88311.9890 -52772.8408 310.4595 -13218.4982 -765.4668 455269.5034 30.8112 32.8186 SMD 551800 -7.07338 -13.1334 0.864413 0 0 -348.928 PRESSURE: 551800 -11577.7 -575.201 218.346 -575.201 -11869.2 731.443 230.064 719.87 -12743.7 GPRESSURE: 551800 849.31 -381.973 236.294 -438.399 602.561 475.218 89.4949 264.325 -646.882 PRESSAVG: 551800 607.412 -182.937 75.3753 -182.937 473 190.438 89.7992 178.303 -1073.74 GPRESSAVG: 551800 598.748 -190.012 77.2293 -180.116 474.285 197.836 90.554 181.448 -1079.62 ENERGY: 551800 6357.0228 12381.4690 5058.4309 258.0393 -113657.1364 1268.4690 2.1161 0.0000 35304.8942 -53026.6950 309.3195 -88331.5892 -52837.1136 309.1926 -12063.5356 268.3298 453841.5779 2.2225 -2.1964 SMD 551900 -6.87508 -13.1737 1.24748 0 0 -482.351 PRESSURE: 551900 -12136.8 -720.021 114.596 -720.021 -12307.2 184.026 126.519 174.032 -13375.2 GPRESSURE: 551900 -70.4874 -546.105 215.474 -477.398 145.064 -4.81221 115.871 -135.209 -1490.15 PRESSAVG: 551900 586.399 -261.211 119.861 -261.211 563.889 199.36 132.223 185.448 -1106.15 GPRESSAVG: 551900 585.704 -251.364 126.374 -259.147 552.786 186.956 124.164 197.866 -1099.91 ENERGY: 551900 6385.8531 12355.6349 5071.4120 249.3504 -113337.0950 1041.9574 1.1225 0.0000 35176.1088 -53055.6560 308.1912 -88231.7648 -52867.9469 309.2666 -12606.4029 -471.8590 454739.1899 14.7123 12.8590 SMD 552000 -7.13263 -13.4371 0.93934 0 0 -375.652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 552000 -11664.1 -607.537 -25.9493 -607.537 -11570.3 681.188 -12.2745 667.649 -12738.7 GPRESSURE: 552000 657.538 -179.339 142.33 -195.175 950.625 144.837 158.527 99.2936 -978.171 PRESSAVG: 552000 553.361 -134.203 -22.4392 -134.203 614.06 238.677 -12.2724 233.404 -1157.69 GPRESSAVG: 552000 558.827 -146.659 -28.6261 -141.724 617.863 246.529 -5.69635 228.779 -1158.09 TIMING: 552000 CPU: 12591.9, 0.0229308/step Wall: 12591.9, 0.0229308/step, 34.702 hours remaining, 176.097656 MB of memory 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 6436.3572 12296.9564 5026.8507 261.0994 -113625.7121 1342.0069 3.4886 0.0000 35151.1923 -53107.7606 307.9729 -88258.9529 -52919.5079 309.7566 -11991.0488 209.9971 454548.2548 3.2432 6.1987 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 -7.06927 -13.2042 1.17854 0 0 -459.097 PRESSURE: 552100 -11230 -641.937 -73.5435 -641.937 -11027.5 660.561 -69.9676 668.874 -12249.7 GPRESSURE: 552100 911.379 -212.858 102.251 -203.196 1156.61 247.202 21.5549 172.59 -469.396 PRESSAVG: 552100 423.587 -167.142 -38.2107 -167.142 669.299 202.649 -29.4655 201.111 -1034.14 GPRESSAVG: 552100 432.122 -160.307 -38.1124 -158.139 663.896 200.695 -20.6855 201.54 -1039.49 ENERGY: 552100 6403.6110 12278.4817 5035.5451 260.6373 -113359.6889 1126.1572 1.5745 0.0000 35239.4454 -53014.2366 308.7461 -88253.6820 -52832.6672 309.4854 -11502.4271 532.8631 453996.0464 19.5833 18.8435 SMD 552200 -7.0127 -13.1966 1.314 0 0 -506.503 PRESSURE: 552200 -12276 -272.758 295.552 -272.758 -11446.6 630.26 310.621 641.432 -13434.6 GPRESSURE: 552200 80.6321 -168.565 268.638 -186.318 640.282 358.111 148.85 287.089 -1276.3 PRESSAVG: 552200 443.574 -227.43 86.4453 -227.43 665.412 205.283 95.277 214.142 -1141.6 GPRESSAVG: 552200 445.531 -234.471 84.838 -228.349 660.792 202.062 73.5008 218.588 -1137.56 ENERGY: 552200 6394.7023 12280.5778 5012.9997 247.9825 -113366.4242 969.8528 2.0730 0.0000 35340.1660 -53118.0700 309.6286 -88458.2361 -52931.5320 309.4675 -12385.7374 -185.1298 455067.5960 -10.8720 -10.4126 LDB: ============= START OF LOAD BALANCING ============== 12605.2 LDB: ============== END OF LOAD BALANCING =============== 12605.2 SMD 552300 -7.05116 -13.1391 1.21409 0 0 -472.143 PRESSURE: 552300 -12129.8 -322.844 229.662 -322.844 -11570.6 449.474 235.644 461.058 -13684.1 GPRESSURE: 552300 542.675 -222.1 203.145 -311.796 684.61 333.127 220.006 251.919 -1443.17 PRESSAVG: 552300 542.222 -187.871 17.4359 -187.871 653.357 281.234 30.5187 288.645 -1195.56 GPRESSAVG: 552300 540.708 -192.528 19.0151 -193.572 667.754 284.263 36.94 295.977 -1187.48 ENERGY: 552300 6364.8883 12325.0546 5098.0376 249.8120 -113609.6036 1266.1765 1.8797 0.0000 35146.4349 -53157.3200 307.9312 -88303.7549 -52973.5279 309.1568 -12461.5074 -71.9607 454664.0721 0.0056 6.9927 LDB: ============= START OF LOAD BALANCING ============== 12607.5 LDB: TIME 12607.5 LOAD: AVG 1.56335 MAX 1.61983 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28347 LDB: TIME 12607.5 LOAD: AVG 1.56335 MAX 1.61983 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28347 LDB: ============== END OF LOAD BALANCING =============== 12607.5 SMD 552400 -7.15133 -13.3391 1.17956 0 0 -460.492 PRESSURE: 552400 -12027.5 -338.108 -73.1264 -338.108 -11945.8 572.852 -64.092 578.492 -13432.7 GPRESSURE: 552400 522.471 -176.747 -68.9143 -84.9507 377.739 502.227 -33.8669 400.793 -1367.36 PRESSAVG: 552400 612.249 -41.7804 -43.6944 -41.7804 673.787 259.061 -33.5215 270.491 -1271.82 GPRESSAVG: 552400 612.29 -42.5982 -44.1096 -39.5225 665.107 261.937 -26.7629 259.043 -1280.32 ENERGY: 552400 6459.2527 12262.2753 5031.6309 249.9822 -113416.2188 1205.1144 2.9711 0.0000 35158.8294 -53046.1629 308.0398 -88204.9923 -52867.5390 309.0297 -12468.7025 -155.7157 455014.2912 4.7381 -0.9737 SMD 552500 -7.0817 -13.2301 1.27422 0 0 -493.726 PRESSURE: 552500 -11895.3 91.7877 -314.37 91.7877 -11581 263.005 -301.245 268.66 -13594.2 GPRESSURE: 552500 605.84 69.1867 -220.485 -29.2682 600.34 254.526 -57.6842 208.895 -1412.16 PRESSAVG: 552500 507.629 -66.3636 -148.449 -66.3636 652.588 362.432 -135.039 364.646 -1164.01 GPRESSAVG: 552500 504.962 -64.6719 -143.358 -58.9797 646.129 367.553 -141.374 351.098 -1162.79 ENERGY: 552500 6394.6462 12308.5138 5096.4224 234.7790 -113102.7552 977.1638 3.1326 0.0000 34993.1716 -53094.9258 306.5884 -88088.0974 -52906.4901 308.8811 -12356.8325 -68.6587 455099.2250 -1.2653 -3.8999 SMD 552600 -7.40499 -13.2261 1.48828 0 0 -568.434 PRESSURE: 552600 -11554 77.86 129.345 77.86 -11789.8 45.7309 147.889 56.4716 -12847.9 GPRESSURE: 552600 830.847 67.9843 177.176 -0.373777 598.174 135.713 104.022 186.308 -918.842 PRESSAVG: 552600 621.263 -90.8468 -91.9922 -90.8468 619.151 347.273 -77.7042 355.636 -1221.7 GPRESSAVG: 552600 626.039 -87.1856 -84.3926 -97.9466 623.083 343.659 -79.3153 362.738 -1224.08 ENERGY: 552600 6311.1939 12275.8949 5015.6699 266.4275 -113536.1624 1167.8603 2.8053 0.0000 35265.8536 -53230.4570 308.9775 -88496.3105 -53047.7104 308.3343 -12063.9173 170.0597 454270.9324 6.2383 8.3468 SMD 552700 -6.98451 -13.3362 1.30296 0 0 -504.404 PRESSURE: 552700 -11802.6 592.619 -292.267 592.619 -11837.2 377.592 -271.234 371.537 -13419.6 GPRESSURE: 552700 521.249 418.556 -152.69 339.508 359.972 158.961 -98.612 272.469 -1293.5 PRESSAVG: 552700 582.24 -82.9497 -62.8574 -82.9497 622.016 235.096 -42.5335 241.881 -1213.54 GPRESSAVG: 552700 574.085 -92.7742 -73.7123 -78.1741 624.916 218.067 -31.5681 243.521 -1213.06 ENERGY: 552700 6442.0518 12185.2858 5017.6749 261.0606 -113557.4992 1221.6397 1.3402 0.0000 35228.1158 -53200.3305 308.6468 -88428.4462 -53013.0072 309.1661 -12353.1265 -137.4256 455159.4637 -3.0936 -4.6851 SMD 552800 -7.00598 -13.3552 1.24409 0 0 -484.299 PRESSURE: 552800 -11503.1 -85.2622 55.4376 -85.2622 -11249 498.911 75.0403 495.893 -13585.6 GPRESSURE: 552800 825.83 -153.082 10.5905 -209.569 1019.37 212.037 -105.86 231.674 -1209.95 PRESSAVG: 552800 605.008 -82.7325 37.2838 -82.7325 610.274 217.895 51.4848 218.461 -1187.29 GPRESSAVG: 552800 610.248 -69.3101 32.2423 -87.4165 608.635 227.253 45.4624 210.743 -1180.97 ENERGY: 552800 6407.9121 12120.6955 5035.4070 251.5184 -113703.0107 1371.9538 1.6898 0.0000 35287.6561 -53226.1780 309.1685 -88513.8341 -53041.3133 309.6911 -12112.5713 211.7501 454762.0465 9.3299 12.6383 SMD 552900 -7.04396 -13.385 0.777924 0 0 -322.704 PRESSURE: 552900 -11944.2 40.1495 181.05 40.1495 -11702.1 -281.503 193.453 -287.364 -13825.3 GPRESSURE: 552900 257.244 2.63984 65.8785 -92.5842 440.027 82.5944 44.7769 -59.3488 -1645.92 PRESSAVG: 552900 647.043 -89.1537 35.3818 -89.1537 530.766 221.731 48.0405 218.514 -1135.21 GPRESSAVG: 552900 646.419 -89.6318 45.0006 -92.9173 535.365 229.264 40.3443 222.319 -1135.38 ENERGY: 552900 6378.5707 12198.7876 5073.7910 273.3871 -113840.7513 1129.3339 0.9459 0.0000 35474.6180 -53311.3172 310.8065 -88785.9352 -53123.8286 309.7328 -12490.5423 -316.2153 454564.2811 14.2002 15.4684 SMD 553000 -7.14884 -13.3878 0.918823 0 0 -371.998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 553000 -11660.4 -16.7828 -39.3463 -16.7828 -11326.5 31.7745 -24.7011 36.0828 -13111.4 GPRESSURE: 553000 582.272 65.7893 -75.4799 -112.591 808.293 -111.903 -59.1288 32.4442 -996.585 PRESSAVG: 553000 593.614 -96.6191 -40.7598 -96.6191 571.395 131.427 -27.4294 131.424 -1166.61 GPRESSAVG: 553000 587.359 -93.4623 -51.3748 -92.3535 573.489 130.039 -17.702 129.943 -1167.65 TIMING: 553000 CPU: 12614.9, 0.0229565/step Wall: 12614.9, 0.0229565/step, 34.7345 hours remaining, 176.097656 MB of memory 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 6360.9358 12145.7638 5036.1148 269.5834 -113596.2570 1222.8347 2.7928 0.0000 35221.1983 -53337.0335 308.5862 -88558.2317 -53149.4410 309.1908 -12032.7647 131.3264 455143.8994 -0.5338 -2.2682 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 -7.18973 -13.374 1.15781 0 0 -455.369 PRESSURE: 553100 -11605.8 -406.911 166.767 -406.911 -11885.8 390.645 177.725 396.024 -13569 GPRESSURE: 553100 836.085 -231.46 177.521 -175.248 499.904 346.229 160.782 428.249 -1139.28 PRESSAVG: 553100 729.949 -117.854 67.1534 -117.854 641.97 121.811 81.3887 123.746 -1378.67 GPRESSAVG: 553100 734.859 -124.86 67.6817 -118.195 639.921 117.714 77.3919 123.632 -1380.7 ENERGY: 553100 6289.8236 12233.6696 5059.6546 244.8038 -113714.8209 1265.1658 2.3795 0.0000 35263.6451 -53355.6788 308.9581 -88619.3240 -53169.0066 308.9700 -12353.5383 65.5700 453803.4245 -2.2510 -1.9725 SMD 553200 -7.27084 -13.449 1.32723 0 0 -514.572 PRESSURE: 553200 -12028.7 -388.515 -212.866 -388.515 -11669.2 284.886 -200.949 292.114 -13579.7 GPRESSURE: 553200 211.384 -109.185 -141.986 -218.233 395.33 159.545 -125.159 106.609 -1459.61 PRESSAVG: 553200 640.301 -153.316 37.3883 -153.316 578.491 218.225 49.3151 227.445 -1246.7 GPRESSAVG: 553200 630.346 -154.575 34.5912 -146.67 579.039 217.723 53.2495 227.245 -1242.96 ENERGY: 553200 6515.3134 12223.2037 5016.0552 239.5965 -113324.5076 971.5495 1.8952 0.0000 35038.8074 -53318.0867 306.9882 -88356.8941 -53136.6803 308.8451 -12425.8731 -284.2970 454962.6878 -9.3030 -11.1904 SMD 553300 -7.73593 -13.3505 1.10154 0 0 -436.516 PRESSURE: 553300 -11576.2 -376.059 180.493 -376.059 -11402.4 414.504 190.772 422.503 -13065.3 GPRESSURE: 553300 750.311 -173.318 89.982 3.85194 1069.03 161.09 64.0048 173.919 -819.707 PRESSAVG: 553300 616.802 -137.553 -5.64982 -137.553 614.11 207.489 7.13274 215.987 -1164.21 GPRESSAVG: 553300 621.992 -132.605 -4.01679 -139.742 613.281 207.609 2.63784 217.525 -1172.69 ENERGY: 553300 6265.4368 12224.3320 5067.8025 267.5739 -113688.4295 1239.7720 2.6986 0.0000 35243.7482 -53377.0655 308.7838 -88620.8137 -53191.7794 308.5545 -12014.6240 333.2096 454283.4592 22.2356 20.8626 SMD 553400 -7.19952 -13.4704 1.50821 0 0 -578.14 PRESSURE: 553400 -11923.6 -86.5527 -16.1064 -86.5527 -11789.5 563.772 -7.4064 564.974 -13612.3 GPRESSURE: 553400 400.391 109.238 -29.22 18.3292 650.27 340.699 10.9145 295.423 -1254.28 PRESSAVG: 553400 622.432 -167.109 13.9994 -167.109 642.106 204.526 21.5512 211.613 -1252.09 GPRESSAVG: 553400 624.299 -169.19 15.5052 -167.572 628.978 204.481 21.3393 216.934 -1249.74 ENERGY: 553400 6488.1093 12076.5222 5016.1301 260.1967 -114020.4573 1330.6916 2.2317 0.0000 35455.4992 -53391.0765 310.6390 -88846.5757 -53203.4259 309.3377 -12441.8116 -67.8737 453931.7588 4.1508 1.1779 SMD 553500 -7.35286 -13.6269 1.15867 0 0 -457.056 PRESSURE: 553500 -11418.1 -322.522 -92.9136 -322.522 -10583.9 160.926 -88.5525 160.086 -12813.2 GPRESSURE: 553500 817.061 -333.536 -134.253 -276.259 1344.75 136.983 -137.572 150.158 -617.519 PRESSAVG: 553500 675.109 -97.488 22.828 -97.488 540.748 228.821 30.458 223.818 -1237.94 GPRESSAVG: 553500 674.459 -100.387 19.2526 -103.2 552.037 229.737 34.5209 219.55 -1237.65 ENERGY: 553500 6381.6327 12295.2450 5033.8922 247.5761 -113809.6595 1289.7937 1.3840 0.0000 35187.7332 -53372.4027 308.2930 -88560.1359 -53190.1676 308.8476 -11605.0427 514.7631 454652.4434 -7.3620 -3.7174 SMD 553600 -7.307 -13.2366 0.968881 0 0 -391.473 PRESSURE: 553600 -12467.2 -139.344 69.0365 -139.344 -12039.2 6.10994 69.173 9.40796 -13653.3 GPRESSURE: 553600 -32.6428 -16.3864 101.887 -115.804 -68.1294 31.729 -17.0842 -42.1798 -1397.68 PRESSAVG: 553600 609.088 -206.254 -15.3343 -206.254 618.34 71.9394 -14.2463 78.578 -1161.11 GPRESSAVG: 553600 613.426 -210.914 -13.2593 -207.629 617.582 69.5186 -15.3689 85.8571 -1157.5 ENERGY: 553600 6432.2305 12390.5299 5016.8099 263.6443 -113614.1097 1009.9004 1.4550 0.0000 35200.9142 -53298.6256 308.4085 -88499.5397 -53110.5487 308.5588 -12719.9025 -499.4834 455300.9662 22.1062 24.5034 SMD 553700 -7.26682 -13.3014 0.941484 0 0 -382.302 PRESSURE: 553700 -11814.9 -248.829 46.9369 -248.829 -11847.2 168.353 39.5378 173.93 -13265.2 GPRESSURE: 553700 405.067 -57.4384 97.5513 -194.051 347.941 -24.0408 -27.8643 58.5255 -1080.96 PRESSAVG: 553700 572.617 -181.906 150.216 -181.906 496.006 77.6182 145.464 78.6226 -1034.35 GPRESSAVG: 553700 573.648 -172.218 151.648 -177.261 499.714 78.4313 143.192 73.8691 -1039.25 ENERGY: 553700 6442.1546 12248.7957 5017.3993 238.2827 -113426.6845 1008.2482 1.9377 0.0000 35234.4086 -53235.4576 308.7020 -88469.8662 -53052.7781 309.5287 -12309.1014 -109.3186 454839.1837 11.4243 11.3703 SMD 553800 -7.54552 -13.2529 1.15216 0 0 -455.839 PRESSURE: 553800 -11417 -528.051 13.8992 -528.051 -11696.6 111.496 4.49497 112.551 -13146.3 GPRESSURE: 553800 612.543 -183.385 -8.74587 -281.36 432.681 102.917 -3.55081 -92.3553 -1121.8 PRESSAVG: 553800 626.298 -150.564 64.1899 -150.564 521.947 72.859 54.6965 72.7581 -1169.27 GPRESSAVG: 553800 622.148 -148.434 73.1523 -146.111 523.088 72.8855 63.1811 67.4775 -1164.4 ENERGY: 553800 6453.0332 12148.4428 5060.5328 255.0130 -113248.3350 1118.3727 1.1850 0.0000 34971.4527 -53240.3028 306.3981 -88211.7555 -53052.4126 308.0312 -12086.6354 -25.5253 454696.6574 -7.0098 -6.3889 SMD 553900 -7.95233 -13.3093 0.987447 0 0 -398.965 PRESSURE: 553900 -11327.3 -425.001 -140.577 -425.001 -11840.1 126.041 -150.377 131.541 -13259.9 GPRESSURE: 553900 1019.4 -207.728 35.6131 -216.514 595.255 51.6992 93.3613 11.2195 -1179.44 PRESSAVG: 553900 594.052 -203.475 85.8953 -203.475 611.94 126.265 74.2909 130.119 -1184.59 GPRESSAVG: 553900 589.755 -208.798 81.8674 -202.397 619.466 125.546 73.3531 134.347 -1187.21 ENERGY: 553900 6423.1711 12210.3451 5102.7093 258.6049 -113745.4990 1321.5264 1.1962 0.0000 35235.8118 -53192.1343 308.7143 -88427.9460 -53012.7291 308.3818 -12142.4696 145.0726 454087.2252 7.1344 7.3363 SMD 554000 -7.44429 -13.6169 1.30793 0 0 -510.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 554000 -12017.8 -410.995 -208.285 -410.995 -11887.1 125.297 -215.019 118.408 -13245.4 GPRESSURE: 554000 583.332 -285.613 35.1365 -423.749 747.015 41.4603 -20.4914 202.746 -1093.27 PRESSAVG: 554000 560.188 -178.008 45.2569 -178.008 631.075 4.64543 36.9336 5.05259 -1260.02 GPRESSAVG: 554000 566.151 -178.124 45.5538 -173.285 626.32 12.3577 39.1173 10.8914 -1264.17 TIMING: 554000 CPU: 12637.8, 0.0229656/step Wall: 12637.8, 0.0229656/step, 34.7419 hours remaining, 176.097656 MB of memory 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 6399.6204 12262.9524 5072.0518 245.9333 -113357.0849 1073.4333 1.3687 0.0000 35120.2112 -53181.5139 307.7014 -88301.7251 -53000.9575 308.7459 -12383.4139 79.0243 453535.1277 -22.9183 -23.8981 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 -7.55229 -13.5689 1.37654 0 0 -534.83 PRESSURE: 554100 -11483 -426.802 39.607 -426.802 -11590.3 9.13439 37.4751 4.60136 -13263.4 GPRESSURE: 554100 666.717 -282.62 89.2646 -330.953 616.518 36.372 -13.4185 -132.643 -1031.17 PRESSAVG: 554100 545.518 -104.554 42.5827 -104.554 583.242 2.70932 38.0704 -2.90647 -1140.62 GPRESSAVG: 554100 546.072 -96.6525 42.781 -112.129 569.555 -1.42238 33.5822 5.37722 -1133.11 ENERGY: 554100 6390.1593 12295.5807 5090.3431 253.8466 -113539.8559 1056.7233 1.3853 0.0000 35332.8890 -53118.9288 309.5648 -88451.8177 -52929.5899 309.5454 -12112.2510 84.0213 452769.7494 -3.9522 -5.8271 SMD 554200 -7.35136 -13.5219 1.08881 0 0 -435.219 PRESSURE: 554200 -11460.5 -213.646 -62.8818 -213.646 -11439.9 -124.896 -55.0058 -129.052 -12789.6 GPRESSURE: 554200 847.447 -35.273 -99.6593 85.7857 925.67 -0.580014 66.3633 -13.4122 -900.096 PRESSAVG: 554200 549.713 -171.306 158.264 -171.306 529.321 84.317 164.181 74.3002 -1126.03 GPRESSAVG: 554200 554.283 -177.467 159.996 -165.264 531.171 82.3391 160.397 71.4432 -1125.88 ENERGY: 554200 6345.6359 12232.1819 5061.6191 245.4344 -113591.8914 1349.7845 1.5392 0.0000 35229.0885 -53126.6079 308.6554 -88355.6963 -52941.0244 309.6967 -11896.6549 291.0068 453379.2051 -15.6668 -13.4758 SMD 554300 -7.2105 -13.395 1.0211 0 0 -412.047 PRESSURE: 554300 -12097.8 -314.59 60.7635 -314.59 -11679.2 361.841 62.1646 356.022 -13315.1 GPRESSURE: 554300 496.799 -141.377 -66.0434 -42.4796 604.832 331.501 15.4064 389.924 -1226.94 PRESSAVG: 554300 617.885 -111.554 9.57217 -111.554 623.058 25.3849 13.2908 18.7956 -1188.12 GPRESSAVG: 554300 613.821 -108.615 8.47673 -119.968 630.298 21.4655 8.57411 13.4006 -1192.41 ENERGY: 554300 6449.5420 12279.9912 5040.9794 258.2026 -113507.4294 1042.0109 1.3318 0.0000 35332.2046 -53103.1669 309.5588 -88435.3715 -52921.3745 310.1550 -12364.0172 -41.7690 452660.3824 17.6065 17.2375 SMD 554400 -6.9901 -13.1678 1.18307 0 0 -468.661 PRESSURE: 554400 -11793.8 171.059 72.9415 171.059 -11938.3 250.44 81.7726 251.663 -13879.1 GPRESSURE: 554400 732.906 262.999 0.685516 90.2171 302.769 228.885 -168.02 93.5184 -1739.46 PRESSAVG: 554400 603.093 74.7017 96.836 74.7017 623.029 202.844 103.781 202.945 -1194.58 GPRESSAVG: 554400 605.495 62.6571 76.8327 67.3119 621.031 195.491 103.194 211.017 -1185.46 ENERGY: 554400 6443.6972 12210.4161 5045.7478 252.6822 -113613.4219 1174.1108 1.0536 0.0000 35379.5671 -53106.1470 309.9738 -88485.7141 -52924.5435 310.9006 -12537.0554 -234.5942 454026.7580 10.5155 13.6876 SMD 554500 -7.43686 -13.1462 1.02946 0 0 -415.645 PRESSURE: 554500 -11921.8 41.7704 44.6601 41.7704 -11239.9 432.26 54.1047 438.747 -13005.3 GPRESSURE: 554500 528.364 21.8523 141.135 138.579 819.265 205.65 136.048 9.43589 -955.279 PRESSAVG: 554500 549.684 57.3027 89.6774 57.3027 746.255 147.986 100.034 151.776 -1250.77 GPRESSAVG: 554500 544.446 64.6004 102.215 69.029 751.419 151.735 105.102 143.93 -1251.42 ENERGY: 554500 6461.0311 12239.1744 5072.8341 248.9040 -113662.5617 1234.3890 1.6201 0.0000 35215.3616 -53189.2474 308.5351 -88404.6090 -53003.8652 310.0994 -12055.6702 130.7833 453091.2634 15.0559 14.8142 SMD 554600 -7.29486 -13.3055 0.883422 0 0 -365.259 PRESSURE: 554600 -12187.9 -262.928 -17.7232 -262.928 -11341.7 812.097 -13.414 815.353 -13235.1 GPRESSURE: 554600 423.938 -135.17 -233.685 -0.804096 1040.13 622.077 -173.174 499.387 -878.717 PRESSAVG: 554600 495.5 60.9892 27.2043 60.9892 785.995 85.2063 34.4209 88.8772 -1154.76 GPRESSAVG: 554600 499.914 70.0932 25.9311 52.3018 776.517 83.4481 39.8363 85.1542 -1152.52 ENERGY: 554600 6424.8440 12284.3920 5043.1717 251.6570 -113485.5081 1162.3472 1.4586 0.0000 35169.0584 -53148.5793 308.1294 -88317.6376 -52955.9102 309.1077 -12254.8920 195.1178 454020.7803 42.2456 41.3041 SMD 554700 -7.07648 -13.2186 1.23541 0 0 -487.886 PRESSURE: 554700 -12203.9 598.177 902.425 598.177 -11808.2 488.833 904.408 485.106 -13458.2 GPRESSURE: 554700 353.618 496.647 319.135 210.025 404.646 284.84 424.588 316.933 -1177.71 PRESSAVG: 554700 389.258 75.7897 103.62 75.7897 637.291 165.506 108.498 166.438 -1090.56 GPRESSAVG: 554700 389.887 67.1549 91.7442 81.2613 640.104 169.433 105.092 176.701 -1099.66 ENERGY: 554700 6458.5838 12429.8859 5018.1548 265.2057 -113326.0396 960.4244 2.1343 0.0000 35079.5759 -53112.0748 307.3454 -88191.6507 -52923.7571 309.9216 -12490.1141 -139.8169 454471.9611 -21.3363 -23.2223 SMD 554800 -7.187 -13.3242 0.943435 0 0 -386.802 PRESSURE: 554800 -11263.2 98.7355 190.559 98.7355 -11469.7 460.993 193.048 455.798 -12814.3 GPRESSURE: 554800 864.99 -182.491 52.8488 -32.029 793.917 356.768 255.422 203.608 -537.537 PRESSAVG: 554800 418.562 128.289 93.342 128.289 734.029 153.343 98.389 148.465 -1041.47 GPRESSAVG: 554800 410.323 129.126 98.8294 127.768 740.113 154.331 91.1788 135.838 -1040.59 ENERGY: 554800 6288.6489 12222.3228 5061.1016 246.3502 -113648.3148 1372.5205 2.0308 0.0000 35347.4396 -53107.9003 309.6923 -88455.3399 -52915.5700 309.0454 -11849.0595 373.7901 454037.1300 37.0399 36.6166 SMD 554900 -6.88942 -13.1885 0.885909 0 0 -367.165 PRESSURE: 554900 -11437.6 37.8955 61.7736 37.8955 -11824.6 589.328 73.7998 574.173 -13360.3 GPRESSURE: 554900 608.591 -9.45757 131.494 7.48951 722.374 336.755 -53.3765 332.459 -1074.18 PRESSAVG: 554900 456.712 152.366 24.265 152.366 634.465 269.843 32.3061 257.619 -1104.05 GPRESSAVG: 554900 452.733 148.283 30.5117 152.896 636.086 269.687 30.1871 255.614 -1101.62 ENERGY: 554900 6305.1835 12424.6052 5042.3474 255.7757 -113689.4109 1208.5394 1.4679 0.0000 35303.8514 -53147.6405 309.3104 -88451.4919 -52956.7915 309.6790 -12207.5080 85.5956 454578.0197 -4.2897 -4.2656 SMD 555000 -6.84167 -12.9721 0.661384 0 0 -289.514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 555000 -11565.8 -141.905 276.269 -141.905 -11562.9 323.607 284.783 310.892 -13129.1 GPRESSURE: 555000 847.767 -102.675 -65.4675 34.0922 817.933 143.74 214.931 224.372 -892.593 PRESSAVG: 555000 558.441 106.473 154.915 106.473 585.184 161.977 164.995 150.021 -1195.13 GPRESSAVG: 555000 559.873 102.272 149.586 111.581 583.162 157.538 180.059 148.554 -1193.36 TIMING: 555000 CPU: 12660.7, 0.022892/step Wall: 12660.7, 0.022892/step, 34.6242 hours remaining, 176.097656 MB of memory 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 6457.1652 12194.0524 5014.2872 242.1227 -113610.8940 1191.9282 1.6169 0.0000 35384.6452 -53125.0761 310.0183 -88509.7213 -52933.7454 309.9063 -12085.9676 257.7026 454405.7021 -17.1684 -16.7757 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 -6.86702 -12.8155 0.967929 0 0 -396.353 PRESSURE: 555100 -11736.2 241.295 -133.562 241.295 -12231 255.645 -123.297 244.095 -13973.9 GPRESSURE: 555100 169.96 235.388 -266.168 102.141 251.3 46.0305 -5.25854 98.1192 -1626.56 PRESSAVG: 555100 628.099 69.2003 77.6818 69.2003 728.807 203.863 88.9765 189.387 -1222 GPRESSAVG: 555100 634.027 78.3153 84.6467 67.5831 727.19 212.415 85.504 193.248 -1224.49 ENERGY: 555100 6412.8097 12312.6007 5081.3361 250.1932 -113588.0648 942.3249 2.4794 0.0000 35541.9036 -53044.4172 311.3961 -88586.3208 -52853.4797 309.6271 -12647.0440 -401.7661 454966.6066 44.9697 45.5758 SMD 555200 -6.95701 -12.7354 0.956593 0 0 -392.762 PRESSURE: 555200 -11553.2 115.016 317.884 115.016 -11576 547.065 326.393 536.06 -13364.3 GPRESSURE: 555200 738.76 69.8756 126.213 222.147 1042.65 219.981 151.841 245.989 -1067.92 PRESSAVG: 555200 563.014 16.9142 144.513 16.9142 702.58 147.424 156.613 132.734 -1284.2 GPRESSAVG: 555200 560.289 17.8187 144.737 12.324 704.811 137.855 143.685 129.492 -1285.75 ENERGY: 555200 6409.1215 12269.0019 5028.8697 233.5778 -113462.6705 1084.2005 2.9497 0.0000 35378.6758 -53056.2736 309.9660 -88434.9494 -52874.8262 310.2056 -12164.5130 237.8309 454933.2918 -6.2015 -6.8839 SMD 555300 -6.93847 -13.0938 1.35148 0 0 -530.291 PRESSURE: 555300 -12017.9 -187.971 96.2604 -187.971 -11960.8 682.152 104.086 668.206 -14172.9 GPRESSURE: 555300 210.209 -118.998 34.5634 -34.1491 182.129 521.661 71.5357 372.624 -1751.39 PRESSAVG: 555300 606.97 -6.32176 149.116 -6.32176 699.565 208.312 154.404 197.133 -1329.48 GPRESSAVG: 555300 605.296 -15.1929 143.948 -8.27641 696.544 211.39 163.373 196.047 -1329.8 ENERGY: 555300 6440.0269 12536.4330 5063.2643 247.3092 -113642.4424 1105.5026 2.7148 0.0000 35198.6535 -53048.5381 308.3887 -88247.1916 -52871.0821 310.2079 -12717.2185 -453.0173 454347.3667 -7.6500 -9.3187 SMD 555400 -6.96812 -13.0547 1.48727 0 0 -577.811 PRESSURE: 555400 -11764 -218.761 157.674 -218.761 -11326.6 -191.662 166.164 -198.524 -13463.3 GPRESSURE: 555400 607.599 46.3786 129.975 -20.5219 916.492 91.292 -183.993 -215.487 -1141.09 PRESSAVG: 555400 533.407 -148.41 14.0839 -148.41 770.091 89.2692 24.3794 77.0416 -1308.98 GPRESSAVG: 555400 531.218 -152.845 12.8406 -138.269 768.561 94.9191 24.981 84.9448 -1308.3 ENERGY: 555400 6482.4352 12260.4609 5048.2296 264.0161 -113763.9951 1281.2647 2.6702 0.0000 35336.2711 -53088.6472 309.5944 -88424.9183 -52901.7646 309.1606 -12184.6770 127.6684 454278.5597 -1.8276 -2.8418 SMD 555500 -7.07245 -12.8989 1.51485 0 0 -587.74 PRESSURE: 555500 -11088.3 28.0241 42.8538 28.0241 -10524.2 127.013 57.1752 114.598 -13142.1 GPRESSURE: 555500 1227.67 74.2431 -124.793 187.794 1595.32 331.474 34.117 124.84 -729.819 PRESSAVG: 555500 566.998 -103.474 -47.636 -103.474 743.311 76.3981 -36.7849 65.985 -1284.38 GPRESSAVG: 555500 569.887 -89.3502 -42.9799 -110.259 737.572 74.0661 -38.8907 55.8119 -1282.03 ENERGY: 555500 6368.7981 12252.8489 5009.7289 241.5843 -113560.9731 1328.3780 3.3495 0.0000 35254.8576 -53101.4279 308.8811 -88356.2855 -52913.2717 309.7416 -11584.8365 697.7224 455124.1378 8.6420 8.4764 SMD 555600 -7.09077 -12.9252 1.3805 0 0 -541.416 PRESSURE: 555600 -11186 58.7844 81.6592 58.7844 -11887.6 305.885 98.1948 298.78 -13762.3 GPRESSURE: 555600 713.202 -101.347 21.7229 -8.44851 327.368 325.511 11.6157 193.262 -1327.34 PRESSAVG: 555600 605.167 -44.0789 48.0768 -44.0789 734.89 105.415 63.7325 95.6908 -1359.08 GPRESSAVG: 555600 609.493 -45.0465 49.5266 -54.0456 744.709 93.1105 69.2781 107.755 -1362.61 ENERGY: 555600 6441.5049 12258.6372 4997.0759 249.3393 -113532.9516 1126.1359 2.7293 0.0000 35448.5248 -53009.0043 310.5779 -88457.5291 -52820.2718 309.5798 -12278.6330 -95.5888 454851.0602 -6.3410 -2.8017 SMD 555700 -7.03396 -12.9145 1.60696 0 0 -620.435 PRESSURE: 555700 -11902.8 274.845 -32.3049 274.845 -12082.8 -143.013 -19.4184 -141.595 -13773.3 GPRESSURE: 555700 490.618 53.6111 187.071 188.787 311.629 45.9993 54.6779 -104.685 -1594.34 PRESSAVG: 555700 727.189 -9.11192 52.3901 -9.11192 641.12 64.3412 69.1542 60.8697 -1303.7 GPRESSAVG: 555700 723.898 -26.4889 46.1451 1.62596 644.479 71.696 72.305 57.124 -1307.07 ENERGY: 555700 6558.1328 12387.5877 4998.5770 250.4029 -113546.3104 995.0076 1.6920 0.0000 35375.2548 -52979.6556 309.9360 -88354.9104 -52793.3251 309.9451 -12586.3237 -264.0294 455012.6727 21.5381 20.4360 SMD 555800 -6.77499 -13.0304 1.28369 0 0 -508.48 PRESSURE: 555800 -11848 116.702 470.405 116.702 -12034.6 304.25 497.522 283.225 -13706.4 GPRESSURE: 555800 282.752 70.9182 640.611 145.619 300.829 149.17 326.059 109.58 -1162.2 PRESSAVG: 555800 670.605 55.5866 63.829 55.5866 582.699 134.4 79.9492 132.147 -1263.03 GPRESSAVG: 555800 672.653 61.6796 71.7357 50.1197 576.739 132.968 62.5201 126.406 -1253.23 ENERGY: 555800 6531.6259 12302.4032 4989.4571 225.6373 -113599.8193 1219.5977 3.5077 0.0000 35312.8546 -53014.7359 309.3893 -88327.5905 -52832.2344 310.6355 -12529.6554 -192.8743 454969.4802 -3.2404 -1.2797 SMD 555900 -6.84111 -13.0029 0.975321 0 0 -401.7 PRESSURE: 555900 -11579.7 55.3125 368.228 55.3125 -11844.7 159.77 394.964 144.277 -13931.2 GPRESSURE: 555900 567.199 80.256 173.397 357.451 574.276 74.2997 361.682 34.1426 -1505.72 PRESSAVG: 555900 790.149 49.0155 134.203 49.0155 566.222 71.1252 156.296 57.7652 -1387.39 GPRESSAVG: 555900 783.326 53.3363 130.248 54.3897 567.55 75.7856 161.22 55.635 -1384.92 ENERGY: 555900 6434.0900 12282.3728 4998.4778 257.3173 -113696.8185 1269.4009 4.2864 0.0000 35399.5097 -53051.3638 310.1485 -88450.8735 -52866.3175 309.1378 -12451.8637 -121.4137 455133.1961 -10.3412 -11.3483 SMD 556000 -6.87924 -12.8714 1.02667 0 0 -419.886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 556000 -11736.7 -70.697 81.7734 -70.697 -12220.9 -93.2572 95.8787 -95.8691 -14207.7 GPRESSURE: 556000 613.239 -8.9388 82.1252 3.57606 140.458 63.7082 173.792 -42.097 -1863.13 PRESSAVG: 556000 729.154 -57.7032 90.0634 -57.7032 630.431 36.5326 109.563 26.0944 -1308.65 GPRESSAVG: 556000 727.938 -45.7401 91.6174 -54.3049 618.223 41.0028 104.466 26.4188 -1314.04 TIMING: 556000 CPU: 12683.6, 0.0228589/step Wall: 12683.6, 0.0228589/step, 34.5677 hours remaining, 176.097656 MB of memory 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 6526.5370 12400.1798 5011.8699 229.5666 -113444.5830 1123.8225 2.6779 0.0000 35183.2253 -52966.7040 308.2535 -88149.9294 -52779.1263 310.3533 -12721.7569 -369.8099 454630.3247 16.9771 10.7059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 556000 WRITING COORDINATES TO DCD FILE AT STEP 556000 WRITING COORDINATES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART VELOCITIES SMD 556100 -6.85006 -12.7612 0.87351 0 0 -367.026 PRESSURE: 556100 -11205.9 -208.279 430.056 -208.279 -11677.2 -44.9941 433.229 -49.47 -13340.6 GPRESSURE: 556100 961.722 31.7887 426.742 -5.75898 748.667 -62.8711 286.594 -47.604 -890.526 PRESSAVG: 556100 708.767 -72.8097 132.261 -72.8097 557.512 73.5954 140.679 71.5117 -1240.51 GPRESSAVG: 556100 711.611 -84.4573 133.972 -81.0154 568.968 65.6715 152.316 81.7999 -1245.96 ENERGY: 556100 6384.4397 12236.7133 5047.2485 222.1625 -113314.4530 1183.5211 2.0754 0.0000 35293.5290 -52944.7636 309.2200 -88238.2926 -52758.2880 309.8796 -12074.5866 273.2878 454512.3969 8.5901 11.5399 SMD 556200 -6.97304 -12.9555 0.94881 0 0 -393.532 PRESSURE: 556200 -11497.7 -68.1895 547.161 -68.1895 -11280.3 105.571 549.752 98.6124 -13419.9 GPRESSURE: 556200 625.316 71.7378 198.394 166.074 827.592 106.117 287.477 -48.8109 -1266.41 PRESSAVG: 556200 711.448 -75.8902 190.017 -75.8902 626.839 63.4781 192.59 53.3721 -1350.3 GPRESSAVG: 556200 709.055 -62.8297 179.822 -75.7775 618.506 61.2877 189.45 52.1892 -1352.69 ENERGY: 556200 6385.1517 12282.5150 5003.7687 256.7638 -113444.4767 1186.8276 1.1202 0.0000 35297.1165 -53031.2132 309.2514 -88328.3296 -52839.0213 309.2384 -12065.9669 62.1652 454308.9094 -4.0040 -8.3758 LDB: ============= START OF LOAD BALANCING ============== 12696.8 LDB: ============== END OF LOAD BALANCING =============== 12696.8 SMD 556300 -7.18945 -12.8372 1.32886 0 0 -525.909 PRESSURE: 556300 -11457.4 -606.724 182.171 -606.724 -12374.5 -173.782 186.094 -174.813 -13479.4 GPRESSURE: 556300 690.902 -583.676 158.629 -383.04 275.313 -118.632 123.464 -31.6264 -1440.03 PRESSAVG: 556300 700.736 -36.8389 143.138 -36.8389 596.336 105.704 147.546 101.646 -1265.31 GPRESSAVG: 556300 699.559 -46.8789 141.332 -40.923 596.528 110.625 142.279 108.861 -1257.01 ENERGY: 556300 6430.2562 12094.4514 5065.5368 255.2410 -113583.5738 1281.3944 1.0861 0.0000 35455.2507 -53000.3572 310.6369 -88455.6080 -52812.3714 309.9223 -12437.1068 -157.9394 454074.4524 10.5862 13.0268 LDB: ============= START OF LOAD BALANCING ============== 12699.1 LDB: TIME 12699.1 LOAD: AVG 1.56441 MAX 1.6302 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28319 LDB: TIME 12699.1 LOAD: AVG 1.56441 MAX 1.6302 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28319 LDB: ============== END OF LOAD BALANCING =============== 12699.1 SMD 556400 -7.13869 -12.7236 1.33857 0 0 -529.627 PRESSURE: 556400 -10979.5 -315.009 237.774 -315.009 -11364.5 158.891 242.594 158.554 -12565.4 GPRESSURE: 556400 1152.66 -292.809 226.358 -123.937 1058.32 9.38882 -68.2476 155.53 -526.568 PRESSAVG: 556400 598.286 -88.6911 88.589 -88.6911 596.547 158.099 93.1727 155.849 -1245.49 GPRESSAVG: 556400 604.658 -84.498 104.673 -89.6717 604.819 169.259 92.8454 143.503 -1250.32 ENERGY: 556400 6322.3990 12248.2316 5076.3778 252.2264 -113859.7758 1619.3399 1.1309 0.0000 35293.0930 -53046.9773 309.2161 -88340.0702 -52854.2138 309.0908 -11636.4813 561.4726 454201.5864 -16.8848 -13.6148 SMD 556500 -6.96856 -12.7033 1.41286 0 0 -555.785 PRESSURE: 556500 -11307 182.052 529.026 182.052 -12179.7 166.863 538.859 154.364 -13699.9 GPRESSURE: 556500 539.016 169.573 299.494 91.8443 105.37 217.134 275.306 160.284 -1507.23 PRESSAVG: 556500 549.701 -58.5837 102.779 -58.5837 594.797 153.226 110.93 146.456 -1218.66 GPRESSAVG: 556500 555.068 -63.8779 94.9009 -52.9372 583.679 142.501 108.867 154.885 -1214.65 ENERGY: 556500 6349.4040 12285.0433 4969.2754 229.2257 -113519.4058 1144.7450 1.3296 0.0000 35463.4052 -53076.9775 310.7083 -88540.3827 -52882.2952 309.8744 -12395.5349 -287.6144 454397.7666 -24.7224 -25.3026 SMD 556600 -7.08543 -12.8679 1.58239 0 0 -615.024 PRESSURE: 556600 -11164.2 -25.1326 -264.835 -25.1326 -11278.2 406.983 -259.763 397.203 -13126.9 GPRESSURE: 556600 755.728 -16.9228 -53.2795 50.464 739.604 367.454 -158.228 305.589 -861.985 PRESSAVG: 556600 555.079 -127.468 56.9044 -127.468 663.841 124.287 62.9971 114.672 -1227.72 GPRESSAVG: 556600 553.589 -117.427 54.108 -126.244 664.021 126.427 66.9282 108.583 -1225.08 ENERGY: 556600 6331.2488 12378.3715 5021.5759 261.4445 -113562.0605 1164.5508 1.8981 0.0000 35363.2940 -53039.6769 309.8312 -88402.9709 -52851.0116 309.5909 -11856.4278 211.1156 454471.3936 -2.9322 -2.4905 SMD 556700 -7.46174 -12.5626 1.58016 0 0 -614.598 PRESSURE: 556700 -11901.9 51.3565 -30.7773 51.3565 -11580.9 28.5866 -14.7672 15.535 -13772.8 GPRESSURE: 556700 363.32 -146.511 -4.98716 31.803 639.786 -59.3841 67.4818 29.3101 -1344.62 PRESSAVG: 556700 632.616 -47.0056 -10.5953 -47.0056 729.993 168.361 2.24472 155.861 -1322.39 GPRESSAVG: 556700 629.078 -51.8121 2.56033 -46.4573 742.221 161.23 7.36091 163.255 -1321.91 ENERGY: 556700 6486.9165 12240.3030 5031.4933 237.7793 -113882.4977 1379.0527 3.1770 0.0000 35486.5355 -53017.2405 310.9110 -88503.7760 -52827.2020 310.7750 -12418.5385 -113.8380 454862.5940 13.4063 16.4630 SMD 556800 -7.2861 -12.6324 1.56705 0 0 -610.392 PRESSURE: 556800 -11126 -403.489 53.4387 -403.489 -11463.3 49.9571 57.784 45.8333 -13115.7 GPRESSURE: 556800 1029.57 -30.8194 16.2721 -239.666 750.699 176.312 -54.8645 75.9067 -931.058 PRESSAVG: 556800 543.069 -106.701 73.3645 -106.701 645.754 67.2683 82.6166 57.374 -1162.63 GPRESSAVG: 556800 541.654 -104.693 68.2941 -104.679 642.316 77.712 85.7582 51.0366 -1170.8 ENERGY: 556800 6463.5683 12220.5898 5081.5111 248.9530 -113550.1739 1277.6849 0.8840 0.0000 35215.8450 -53041.1379 308.5393 -88256.9829 -52854.0847 309.8722 -11901.6812 283.0707 455549.8816 8.7313 4.3894 SMD 556900 -7.16588 -12.725 1.6035 0 0 -623.399 PRESSURE: 556900 -11218.3 -69.9005 -198.717 -69.9005 -11609.9 87.6801 -197.016 85.5532 -13376.6 GPRESSURE: 556900 651.272 -19.8142 -102.216 15.2257 451.373 151.947 -189.176 142.021 -1363.78 PRESSAVG: 556900 584.829 -77.3952 -73.405 -77.3952 633.276 11.6154 -71.5479 8.84852 -1149.18 GPRESSAVG: 556900 586.754 -84.989 -70.908 -73.1119 626.982 7.42083 -74.8407 7.75033 -1152.77 ENERGY: 556900 6480.4802 12284.5754 5041.1198 249.1555 -113511.1223 1193.4683 0.6331 0.0000 35166.6540 -53095.0360 308.1084 -88261.6900 -52911.0074 309.3324 -12068.2612 -87.0456 455464.3996 22.9759 20.3207 SMD 557000 -7.30464 -12.8188 1.04401 0 0 -429.385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 557000 -11971.7 35.6241 -259.228 35.6241 -10780.5 -55.3772 -259.501 -54.1196 -13300.9 GPRESSURE: 557000 259.155 -30.2836 -193.43 -15.7046 1224.81 -36.9939 -99.8138 -99.6388 -1084.49 PRESSAVG: 557000 594.799 -86.1522 56.8698 -86.1522 638.394 -6.38838 57.4385 -6.59724 -1265.06 GPRESSAVG: 557000 593.028 -83.0164 46.0488 -84.681 639.205 -8.24017 64.9471 -10.2955 -1250.51 TIMING: 557000 CPU: 12706.4, 0.0227565/step Wall: 12706.4, 0.0227565/step, 34.4066 hours remaining, 176.097656 MB of memory 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 6442.3261 12144.2897 5031.4505 235.8585 -113554.5209 1305.1454 1.1820 0.0000 35292.8849 -53101.3837 309.2143 -88394.2686 -52914.5593 309.2274 -12017.6791 133.1594 454888.1886 -10.6208 -6.0930 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 -7.08201 -12.6678 1.00158 0 0 -414.99 PRESSURE: 557100 -11430.7 32.4186 7.75427 32.4186 -11698.2 -152.046 9.21764 -149.754 -13354.2 GPRESSURE: 557100 797.216 -17.6536 8.69129 34.7064 580.632 -110.677 -53.2797 -223.607 -1061.44 PRESSAVG: 557100 539.756 -69.2866 60.4771 -69.2866 633.74 -50.0288 60.5285 -51.0013 -1252.96 GPRESSAVG: 557100 540.552 -66.3427 62.7816 -69.2823 648.188 -47.1741 52.0954 -47.0498 -1255.51 ENERGY: 557100 6503.9948 12267.2948 5054.4271 262.4368 -113721.8985 1312.5399 1.3418 0.0000 35159.1462 -53160.7170 308.0426 -88319.8633 -52974.9776 308.8042 -12161.0426 105.4710 455363.3299 -26.4870 -22.2568 SMD 557200 -6.98156 -12.9716 1.3123 0 0 -523.282 PRESSURE: 557200 -11122.3 147.935 53.2296 147.935 -11705.5 46.7551 60.7191 60.8432 -13843.6 GPRESSURE: 557200 974.53 49.3071 110.543 99.7573 731.232 54.1681 -161.306 29.0625 -1183.9 PRESSAVG: 557200 603.045 -125.205 12.8754 -125.205 691.222 -21.5418 16.6902 -9.92371 -1258.21 GPRESSAVG: 557200 605.366 -126.435 22.7506 -133.564 679.168 -21.077 17.4347 -7.83564 -1253.1 ENERGY: 557200 6455.2531 12401.0097 5014.9971 238.7849 -114024.2699 1545.4171 1.0301 0.0000 35253.1895 -53114.5885 308.8665 -88367.7780 -52931.3391 309.1492 -12223.8062 173.9548 456029.5437 12.0186 10.4789 SMD 557300 -6.94771 -13.0056 1.2539 0 0 -503.341 PRESSURE: 557300 -11608.8 -78.4739 299.427 -78.4739 -11353.6 319.524 307.104 325.568 -13713.3 GPRESSURE: 557300 590.993 -106.432 -95.6508 30.0239 968.482 396.228 227.445 282.86 -1363.55 PRESSAVG: 557300 575.446 38.4114 63.4656 38.4114 698.1 8.78383 73.7991 18.6642 -1248.97 GPRESSAVG: 557300 578.687 37.919 62.0467 42.0205 698.664 14.1973 68.4477 16.0645 -1258.49 ENERGY: 557300 6420.8286 12194.1987 4970.5677 237.6098 -113655.7944 1394.5101 0.9544 0.0000 35321.7198 -53115.4054 309.4669 -88437.1252 -52931.7143 309.1969 -12225.2396 65.3072 455592.9512 8.1934 6.2853 SMD 557400 -7.29813 -12.7075 1.50414 0 0 -590.619 PRESSURE: 557400 -11734.9 -159.959 246.638 -159.959 -11651.1 -70.1751 251.769 -64.5702 -13502.1 GPRESSURE: 557400 254.603 -0.688905 83.641 43.4402 488.407 131.958 10.1441 177.842 -1235.56 PRESSAVG: 557400 630.51 -11.4349 -3.17069 -11.4349 649.351 60.2316 1.24391 67.9176 -1340.04 GPRESSAVG: 557400 629.884 -3.93838 -2.37635 -4.79351 645.217 60.9056 7.30587 69.5493 -1341.88 ENERGY: 557400 6410.5538 12257.4644 5046.1795 235.3833 -113516.4368 1257.8633 1.3240 0.0000 35246.5648 -53061.1037 308.8085 -88307.6685 -52874.0287 308.8269 -12296.0480 -164.1840 455420.1076 -20.0582 -22.2588 SMD 557500 -6.82196 -12.9141 1.37824 0 0 -547.23 PRESSURE: 557500 -10849.5 -268.918 -227.403 -268.918 -11663 12.9687 -212.805 7.47965 -13392.6 GPRESSURE: 557500 1227.12 158.202 -152.4 17.3581 1060.18 261.824 -142.151 182.759 -771.17 PRESSAVG: 557500 656.281 8.06173 4.28481 8.06173 706.429 56.9546 12.3412 62.2845 -1276.84 GPRESSAVG: 557500 654.668 -2.25103 1.9255 1.33983 712.919 41.9605 13.4644 62.76 -1277.11 ENERGY: 557500 6348.8814 12303.6947 5014.4930 239.2055 -113957.1438 1530.7193 1.6048 0.0000 35319.3687 -53199.1765 309.4463 -88518.5451 -53016.2276 309.2840 -11968.3574 505.3775 454282.3465 28.6231 30.1585 SMD 557600 -7.04246 -12.7434 1.40817 0 0 -557.974 PRESSURE: 557600 -11757.8 -344.254 381.195 -344.254 -11458 -229.748 395.773 -231.932 -13765.2 GPRESSURE: 557600 453.466 -199.023 136.625 -132.454 823.619 -108.736 164.871 68.4213 -1478.23 PRESSAVG: 557600 526.58 -15.2323 99.934 -15.2323 756.687 95.4106 115.153 91.0969 -1319.78 GPRESSAVG: 557600 533.681 -16.3657 85.2703 -2.12681 750.702 104.917 109.502 73.0118 -1320.27 ENERGY: 557600 6392.0457 12182.5973 5012.7306 238.6518 -113546.6441 1241.6645 2.3710 0.0000 35262.7994 -53213.7838 308.9507 -88476.5832 -53031.9366 309.6033 -12326.9889 -67.0487 455957.3761 -12.1703 -11.9609 SMD 557700 -6.81047 -12.8052 0.951143 0 0 -399.554 PRESSURE: 557700 -12134.7 95.8876 137.485 95.8876 -10922.9 -159.224 152.806 -168.546 -13441.5 GPRESSURE: 557700 133.684 61.42 -92.4896 117.568 795.97 -189.224 -27.0141 -20.1748 -1310.14 PRESSAVG: 557700 512.462 -19.7136 104.686 -19.7136 778.937 48.6674 119.703 43.5514 -1369.02 GPRESSAVG: 557700 507.71 -29.8421 111.135 -22.3803 778.242 39.4665 119.16 65.5499 -1373.46 ENERGY: 557700 6369.5140 12256.2769 5026.6934 257.4103 -113786.0637 1353.4714 2.7417 0.0000 35216.2419 -53303.7141 308.5428 -88519.9560 -53117.1297 309.1815 -12166.3503 -126.8282 455101.1810 -25.8746 -29.1707 SMD 557800 -7.15927 -12.6121 1.14836 0 0 -468.413 PRESSURE: 557800 -11840.3 -164.535 268.402 -164.535 -11490.1 184.104 286.924 177.271 -13857.7 GPRESSURE: 557800 428.482 -196.681 -23.3241 -133.488 469.152 142.601 36.6322 260.555 -1784.58 PRESSAVG: 557800 625.308 -17.7475 98.3072 -17.7475 751.728 70.6241 115.746 63.4612 -1284.47 GPRESSAVG: 557800 627.724 -7.1312 104.559 -35.8596 751.806 75.1522 125.397 57.8136 -1272.33 ENERGY: 557800 6405.2023 12301.3602 4991.4786 256.6738 -113531.9024 1269.4249 2.9643 0.0000 35029.0222 -53275.7760 306.9025 -88304.7982 -53084.1145 309.2579 -12396.0422 -295.6470 454749.7981 30.8557 35.7342 SMD 557900 -6.70288 -12.7784 1.14115 0 0 -466.257 PRESSURE: 557900 -11833.7 151.717 65.4977 151.717 -11296.9 141.511 91.3111 142.116 -13317 GPRESSURE: 557900 779.878 66.2001 -29.5903 80.0016 787.623 65.4644 -41.7586 96.9074 -1284.25 PRESSAVG: 557900 560.281 17.6176 109.111 17.6176 589.925 20.9043 131.279 21.8742 -1205.77 GPRESSAVG: 557900 562.97 17.8546 110.841 10.386 590.385 20.0172 127.797 22.2552 -1205.37 ENERGY: 557900 6364.9901 12190.5950 4973.5086 242.2222 -113525.6840 1201.1235 3.0729 0.0000 35244.3823 -53305.7894 308.7894 -88550.1717 -53121.0084 308.3655 -12149.1935 94.4156 454776.5841 -18.5227 -17.3367 SMD 558000 -7.03538 -12.8463 0.923198 0 0 -390.888 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 558000 -11924.2 -155.126 646.673 -155.126 -11463.9 -357.716 664.92 -363.747 -13415.3 GPRESSURE: 558000 597.042 27.6917 549.533 43.7432 696.782 -125.473 586.408 -315.588 -1053.86 PRESSAVG: 558000 666.777 -10.1999 96.4031 -10.1999 631.892 50.1624 123.237 47.6716 -1282.49 GPRESSAVG: 558000 657.775 -14.9452 97.3301 4.44718 635.217 50.2778 112.252 62.8129 -1278.28 TIMING: 558000 CPU: 12729.2, 0.02285/step Wall: 12729.2, 0.02285/step, 34.5415 hours remaining, 176.097656 MB of memory 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 6294.5451 12279.0873 5048.6521 244.2214 -113723.8884 1332.8838 2.8888 0.0000 35248.8230 -53272.7868 308.8283 -88521.6098 -53086.7911 308.6632 -12267.8065 79.9871 455550.8191 5.3939 4.9052 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 -6.99715 -12.7846 0.928094 0 0 -392.936 PRESSURE: 558100 -12040.2 247.521 144.924 247.521 -11282.4 -116.963 163.087 -131.83 -14288.3 GPRESSURE: 558100 253.412 120.927 273.752 6.28507 738.614 230.758 299.873 74.9376 -1746.54 PRESSAVG: 558100 493.386 -21.0556 98.3981 -21.0556 738.562 -51.3003 113.647 -64.7784 -1171.76 GPRESSAVG: 558100 489.364 -15.9879 93.1234 -17.8451 741.074 -45.9092 127.32 -74.411 -1177.79 ENERGY: 558100 6267.3442 12366.4204 5048.8478 229.2159 -113659.9574 1531.9115 3.8405 0.0000 34993.9621 -53218.4149 306.5953 -88212.3770 -53026.1586 307.7884 -12536.9576 -251.5033 455629.6834 20.0616 17.5500 SMD 558200 -6.85131 -12.9437 1.19221 0 0 -485.035 PRESSURE: 558200 -11276.4 319.884 114.861 319.884 -11294.9 -338.322 126.413 -348.552 -13582.3 GPRESSURE: 558200 946.174 65.6643 156.703 4.20281 811.639 79.86 246.427 -184.333 -1111.8 PRESSAVG: 558200 606.221 -16.9391 54.655 -16.9391 745.391 -30.8745 73.8586 -46.0113 -1345.15 GPRESSAVG: 558200 609.565 -19.8896 51.6514 -23.2202 743.904 -33.4993 63.7361 -42.217 -1343.6 ENERGY: 558200 6358.9739 12121.6982 4992.9261 236.2622 -113593.5077 1309.9036 2.8095 0.0000 35406.4162 -53164.5180 310.2090 -88570.9342 -52979.1656 308.9442 -12051.2134 215.3387 454574.6999 2.1533 3.2913 SMD 558300 -6.91129 -12.9844 1.43999 0 0 -571.462 PRESSURE: 558300 -11326.3 118.397 178.141 118.397 -11468.3 67.3598 189.591 57.1729 -13625.5 GPRESSURE: 558300 815.823 59.6026 -20.1286 193.428 919.442 398.58 3.80199 154.161 -1112.57 PRESSAVG: 558300 591.768 -30.7646 28.4865 -30.7646 736.704 80.9097 39.7772 68.0085 -1233.13 GPRESSAVG: 558300 587.149 -35.7404 31.208 -24.0271 735.897 80.611 41.158 64.4116 -1236.8 ENERGY: 558300 6445.0602 12207.7252 5071.2376 244.4756 -113755.8531 1404.3313 1.6284 0.0000 35125.4700 -53255.9249 307.7475 -88381.3949 -53072.4947 308.8074 -12140.0368 207.5661 454297.1098 31.7796 28.7479 SMD 558400 -6.91316 -12.9478 1.15424 0 0 -472.539 PRESSURE: 558400 -11366.8 -58.1478 81.6124 -58.1478 -11180.4 100.886 96.3325 90.3385 -13235.8 GPRESSURE: 558400 673.772 35.0329 36.9479 -134.669 983.542 -107.808 30.5748 -147.033 -905.215 PRESSAVG: 558400 483.718 -8.71498 -18.7176 -8.71498 662.002 46.1784 -4.09512 33.3211 -1207.64 GPRESSAVG: 558400 486.514 -3.58736 -14.6153 -8.32348 665.703 49.3979 -3.99636 26.2228 -1210.74 ENERGY: 558400 6330.8633 12208.0112 4977.2663 252.3397 -113683.7168 1342.1485 1.9201 0.0000 35179.8670 -53391.3006 308.2241 -88571.1676 -53191.4662 307.8412 -11927.6734 250.6993 454579.0912 -20.6407 -19.5074 SMD 558500 -6.78434 -12.8634 1.2344 0 0 -500.737 PRESSURE: 558500 -12482.2 12.9326 -101.758 12.9326 -11758.7 342.309 -89.5158 338.508 -13269.7 GPRESSURE: 558500 -405.533 -50.9739 -80.4317 -34.1349 561.984 195.474 59.1609 252.076 -1278.89 PRESSAVG: 558500 481.614 -32.6062 54.7256 -32.6062 682.632 112.083 68.0545 106.877 -1140.2 GPRESSAVG: 558500 484.808 -30.5034 50.5851 -34.5557 680.902 113.914 75.3992 103.639 -1139.2 ENERGY: 558500 6392.8802 12237.3480 5007.3764 255.7511 -113077.8950 900.8900 0.8141 0.0000 34960.5519 -53322.2834 306.3026 -88282.8353 -53134.4236 308.3011 -12503.4989 -374.1477 456365.0561 8.0158 8.8374 SMD 558600 -6.84427 -12.9243 1.46904 0 0 -582.594 PRESSURE: 558600 -12027.6 250.283 31.8102 250.283 -11793.5 205.872 40.3467 201.123 -13733.1 GPRESSURE: 558600 244.563 151.756 245.886 39.5356 603.709 57.7772 12.8507 80.6236 -1723.25 PRESSAVG: 558600 496.003 32.9841 101.537 32.9841 712.873 133.413 106.199 130.25 -1193.91 GPRESSAVG: 558600 499.035 27.2598 107.002 29.2162 714.026 136.1 95.786 143.169 -1190.98 ENERGY: 558600 6545.0583 12215.9877 5024.4825 247.9044 -113929.1419 1329.5285 1.0445 0.0000 35353.3377 -53211.7984 309.7440 -88565.1361 -53031.9170 308.5952 -12518.0818 -291.6586 454464.0379 4.9884 7.3596 SMD 558700 -7.09814 -13.0146 1.16928 0 0 -478.808 PRESSURE: 558700 -11939.9 -251.236 326.65 -251.236 -11574.1 203.297 332.097 194.058 -12569.4 GPRESSURE: 558700 418.662 -142.275 217.673 -189.35 812.688 232.598 349.189 -99.4945 -815.531 PRESSAVG: 558700 570.658 -90.625 51.4738 -90.625 688.132 11.4264 56.6574 8.60395 -1219.4 GPRESSAVG: 558700 568.001 -79.8349 44.8311 -91.0121 688.028 11.4609 67.7857 4.38499 -1222.94 ENERGY: 558700 6429.6053 12346.1872 5048.8947 253.5409 -113367.5406 1056.7366 3.2656 0.0000 35032.5456 -53196.7647 306.9334 -88229.3102 -53010.7213 308.8755 -12027.8190 138.6064 455511.6324 13.1293 11.0309 SMD 558800 -7.04984 -12.7827 1.38079 0 0 -552.633 PRESSURE: 558800 -12122.7 -27.7 100.271 -27.7 -12045.1 228.14 104.88 225.698 -13241.2 GPRESSURE: 558800 201.052 25.6782 124.928 16.9972 335.134 159.647 97.7081 245.203 -1162.52 PRESSAVG: 558800 415.304 -22.8728 75.0772 -22.8728 641.679 150.904 86.1534 141.249 -1114.36 GPRESSAVG: 558800 421.14 -20.1497 82.6597 -25.3414 642.756 148.609 67.3064 136.598 -1120.93 ENERGY: 558800 6502.3783 12265.7584 5005.0404 235.1586 -113651.1987 1266.1404 3.0614 0.0000 35092.8982 -53280.7629 307.4621 -88373.6611 -53093.8358 308.3881 -12469.6543 -208.7798 455194.1052 -19.1256 -19.0114 SMD 558900 -6.99779 -12.9864 1.21117 0 0 -494.053 PRESSURE: 558900 -11648.5 55.3556 81.4057 55.3556 -11279.6 123.83 93.6882 123.963 -12980.1 GPRESSURE: 558900 678.004 -106.446 133.654 -28.2846 866.71 -100.829 234.515 87.9736 -940.523 PRESSAVG: 558900 489.579 36.0859 92.2962 36.0859 729.133 175.647 99.0867 175.346 -1172.49 GPRESSAVG: 558900 490.247 19.8474 89.9631 47.4546 724.237 165.248 119.347 174.546 -1164.54 ENERGY: 558900 6377.8794 12269.8152 5030.0837 234.1775 -113689.0402 1419.6208 2.9470 0.0000 35046.4510 -53308.0655 307.0552 -88354.5165 -53117.3782 308.6202 -11969.3916 201.3970 454905.7581 15.4063 16.6493 SMD 559000 -7.0306 -12.9241 1.18411 0 0 -485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 559000 -11524.4 149.56 180.218 149.56 -11128.5 392.148 199.011 392.221 -13077.6 GPRESSURE: 559000 946.489 196.579 177.998 29.1952 1025.85 346.228 258.884 54.4309 -959.171 PRESSAVG: 559000 548.437 10.8405 85.6637 10.8405 635.637 154.763 106.93 150.177 -1266.19 GPRESSAVG: 559000 548.872 11.7257 83.5668 10.6052 629.849 164.659 97.5548 159.669 -1271.98 TIMING: 559000 CPU: 12752, 0.0228292/step Wall: 12752, 0.0228292/step, 34.5038 hours remaining, 176.097656 MB of memory 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 6479.8923 12306.9061 5059.5891 246.8585 -113945.8454 1536.9409 4.8075 0.0000 34989.8906 -53320.9605 306.5597 -88310.8511 -53145.7817 307.9886 -11910.1752 337.7232 454941.4894 -27.3710 -31.0859 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 -6.82771 -12.855 1.2693 0 0 -514.945 PRESSURE: 559100 -12573.4 -174.723 8.51592 -174.723 -12314.4 0.094997 23.6079 -1.7685 -13893.5 GPRESSURE: 559100 8.08194 -200.851 29.1386 6.53826 -20.2964 -146.062 141.853 26.41 -1716.4 PRESSAVG: 559100 530.315 73.6623 9.26293 73.6623 720.435 175.423 29.2395 172.687 -1287.52 GPRESSAVG: 559100 528.06 76.9326 5.09825 71.3813 725.732 174.392 37.0243 169.601 -1284.38 ENERGY: 559100 6506.3786 12237.8357 5035.3928 261.4994 -113492.7067 1069.9181 2.5647 0.0000 35006.0677 -53373.0496 306.7014 -88379.1173 -53187.8434 308.4337 -12927.0981 -576.2064 455574.4468 -12.2572 -10.1963 SMD 559200 -7.11376 -12.8292 1.2912 0 0 -522.9 PRESSURE: 559200 -11138.3 -234.627 601.094 -234.627 -11550.7 107.681 608.138 109.752 -12980.3 GPRESSURE: 559200 1287.6 -124.972 508.209 -164.863 805.141 -127.045 502.948 -83.1254 -647.096 PRESSAVG: 559200 552.037 9.91527 78.6467 9.91527 736.959 63.8185 89.514 64.7016 -1339.78 GPRESSAVG: 559200 545.078 12.2766 78.7325 15.2306 744.681 60.3507 90.699 55.6605 -1334.4 ENERGY: 559200 6452.5701 12219.7227 4971.7725 255.5322 -113789.7888 1326.8270 2.0988 0.0000 35184.1175 -53377.1479 308.2614 -88561.2654 -53194.4267 308.4939 -11889.7503 481.8810 454523.1020 -16.9270 -14.8816 SMD 559300 -6.9502 -12.8659 1.06473 0 0 -444.572 PRESSURE: 559300 -11813.3 130.36 121.756 130.36 -11036.1 413.002 131.293 411.47 -13137.2 GPRESSURE: 559300 695.241 18.1741 174.249 81.7348 1072.42 278.053 220.888 142.304 -777.862 PRESSAVG: 559300 511.452 118.674 160.861 118.674 617.943 127.507 170.638 126.909 -1130.73 GPRESSAVG: 559300 522.935 117.01 162.915 116.652 609.485 131.155 170.505 122.631 -1139.49 ENERGY: 559300 6496.2580 12223.3353 5031.6758 247.8274 -113868.3831 1353.9665 1.7191 0.0000 35026.0343 -53487.5668 306.8763 -88513.6010 -53307.3527 308.6601 -11995.5279 329.9347 454014.1682 -0.4456 -2.3576 SMD 559400 -6.93222 -12.8933 1.36625 0 0 -549.666 PRESSURE: 559400 -11929.1 -363.929 -447.402 -363.929 -11719.7 253.418 -436.828 257.244 -13288.7 GPRESSURE: 559400 641.336 -166.935 -271.12 -353.757 217.252 218.548 -276.093 26.7042 -1104.89 PRESSAVG: 559400 622.834 98.6412 56.0768 98.6412 592.341 83.3503 64.3278 84.8992 -1189.33 GPRESSAVG: 559400 614.561 98.1732 69.8486 95.6691 598.533 87.8018 61.1363 91.053 -1189.49 ENERGY: 559400 6416.7621 12206.9097 5023.4856 245.4957 -113539.2206 1124.4927 1.4852 0.0000 35076.4984 -53444.0912 307.3185 -88520.5896 -53255.2792 307.8905 -12312.5051 -82.1002 455160.4633 8.6134 7.8694 SMD 559500 -6.6982 -12.8778 1.4347 0 0 -573.791 PRESSURE: 559500 -11666.8 320.785 473.924 320.785 -10805.8 21.4904 487.852 14.1841 -12725.7 GPRESSURE: 559500 822.862 173.545 281.4 155.041 1184.36 32.0456 267.646 182.747 -559.541 PRESSAVG: 559500 474.521 28.3632 137.019 28.3632 579.907 21.895 149.571 20.0366 -1098.52 GPRESSAVG: 559500 477.262 29.8756 124.364 16.3661 579.736 20.0703 150.637 24.9387 -1095.79 ENERGY: 559500 6372.6250 12308.4914 5012.5509 232.4452 -113755.0207 1476.9352 2.3495 0.0000 34985.5126 -53364.1109 306.5213 -88349.6235 -53185.1710 308.0389 -11732.7454 482.5612 454663.8799 -14.6973 -12.9314 SMD 559600 -6.8673 -12.9584 1.36025 0 0 -548.275 PRESSURE: 559600 -12510.4 7.49649 633.75 7.49649 -11869.2 7.21842 646.415 1.79774 -13399.8 GPRESSURE: 559600 -24.4074 -21.5389 546.566 -51.1564 260.539 132.585 387.003 239.686 -1130.58 PRESSAVG: 559600 538.672 60.909 229.417 60.909 725.081 97.0841 240.201 95.6293 -1196.46 GPRESSAVG: 559600 542.601 62.3058 227.947 62.5992 720.759 95.0447 242.726 97.174 -1198.51 ENERGY: 559600 6466.0178 12117.3071 5042.6734 240.0940 -113256.3354 909.3341 2.4897 0.0000 35048.0897 -53430.3296 307.0696 -88478.4192 -53248.9495 307.9923 -12593.1310 -298.1491 455189.0367 22.4308 21.6164 SMD 559700 -7.0783 -12.8531 1.21774 0 0 -499.116 PRESSURE: 559700 -11456.4 -54.1212 367.611 -54.1212 -11384.3 41.2688 374.144 39.4062 -12824.5 GPRESSURE: 559700 1067.03 126.013 255.677 -94.4445 867.324 -92.8243 216.3 -34.0155 -576.359 PRESSAVG: 559700 390.379 87.5012 220.221 87.5012 604.668 61.7088 231.806 53.8731 -1094.3 GPRESSAVG: 559700 394.128 88.305 227.095 87.3782 605.513 62.0346 222.562 48.9507 -1090.23 ENERGY: 559700 6361.1565 12058.8650 5038.2984 253.2119 -113638.1367 1228.9787 2.0753 0.0000 35261.8707 -53433.6802 308.9426 -88695.5509 -53248.1129 307.7771 -11888.3970 452.6649 453979.9435 -33.0837 -30.1960 SMD 559800 -6.94242 -12.9786 1.14112 0 0 -472.845 PRESSURE: 559800 -12288.3 200.997 -93.4238 200.997 -11428.1 349.163 -84.0669 347.306 -13841.4 GPRESSURE: 559800 396.615 66.8593 -117.51 -21.5376 698.381 336.896 154.694 294.599 -1403.34 PRESSAVG: 559800 474.188 25.7271 98.4608 25.7271 724.306 -0.822127 104.111 -0.867185 -1173.59 GPRESSAVG: 559800 474.864 24.3365 92.5997 33.2537 723.486 -2.13962 115.709 -0.613884 -1175.15 ENERGY: 559800 6447.7597 12349.5007 5045.2766 239.3562 -113471.8962 1009.0999 2.6842 0.0000 34904.8881 -53473.3309 305.8149 -88378.2189 -53290.8933 307.4891 -12519.2516 -102.7796 453652.1555 8.3028 7.7319 SMD 559900 -7.10886 -12.8997 1.48919 0 0 -594.11 PRESSURE: 559900 -12645.1 203.917 -86.6899 203.917 -11715.9 63.1978 -75.3719 68.0049 -14235.4 GPRESSURE: 559900 115.664 -2.73824 16.5408 1.09807 444.894 142.209 65.7507 -83.3058 -1790.2 PRESSAVG: 559900 576.125 98.3425 102.769 98.3425 643.993 100.425 110.808 103.122 -1209.49 GPRESSAVG: 559900 574.646 102.845 109.232 82.4328 636.162 99.36 100.545 103.752 -1209.52 ENERGY: 559900 6470.6348 12178.0756 5033.0303 237.1274 -113540.7633 929.0247 3.2211 0.0000 35182.3271 -53507.3222 308.2457 -88689.6493 -53315.3099 308.3454 -12865.4480 -409.8814 454728.0561 3.5424 0.4287 SMDTITLE: TS CURRENT_POSITION FORCE SMD 560000 -7.07262 -13.1914 1.36342 0 0 -550.766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 560000 -11813.6 -2.72563 -9.93565 -2.72563 -11744.9 -19.6781 9.67606 -41.069 -13920.9 GPRESSURE: 560000 580.06 55.7866 221.108 -164.405 427.15 -22.4427 176.445 -149.353 -1630.17 PRESSAVG: 560000 571.505 5.80208 105.309 5.80208 644.678 26.0713 120.791 18.2208 -1166.29 GPRESSAVG: 560000 569.505 2.35317 106.44 13.306 644.724 26.7011 122.853 23.2862 -1164.85 TIMING: 560000 CPU: 12774.9, 0.0228806/step Wall: 12774.9, 0.0228806/step, 34.5751 hours remaining, 176.097656 MB of memory 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 6394.2061 12216.7060 5033.2966 245.7103 -113671.0641 1035.3757 2.5951 0.0000 35205.9168 -53537.2574 308.4523 -88743.1743 -53350.1686 307.9385 -12493.1235 -207.6540 454976.2564 16.6303 16.4599 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 -7.22447 -12.9786 1.25445 0 0 -513.26 PRESSURE: 560100 -12286 -0.797924 309.27 -0.797924 -11468.4 -75.5196 314.826 -83.4322 -13772.3 GPRESSURE: 560100 29.8785 -88.1655 134.912 -104.929 450.868 -89.5004 295.554 -108.414 -1621.55 PRESSAVG: 560100 470.97 -83.581 109.952 -83.581 752.331 -18.3621 119.277 -29.7054 -1212.28 GPRESSAVG: 560100 457.122 -93.1126 104.276 -80.1929 754.207 -3.91497 114.2 -36.5645 -1216.33 ENERGY: 560100 6425.2134 12271.3248 5049.9080 247.5720 -113621.2327 1063.2281 1.1203 0.0000 35067.0415 -53495.8246 307.2356 -88562.8661 -53312.3829 307.7381 -12508.9059 -380.2677 454792.1504 3.6722 -1.6671 SMD 560200 -7.2029 -13.3004 1.25542 0 0 -513.942 PRESSURE: 560200 -11790.7 320.011 -171.571 320.011 -11017.6 -68.6892 -155.898 -71.5347 -13346.5 GPRESSURE: 560200 507.403 183.391 -89.5815 112.863 1009.6 24.6012 -46.6585 -133.532 -1195.45 PRESSAVG: 560200 403.856 -17.7506 78.9173 -17.7506 822.213 -119.872 90.1704 -124.822 -1233.75 GPRESSAVG: 560200 412.196 -10.1684 78.2992 -16.7638 825.5 -130.367 99.8069 -122.226 -1239.16 ENERGY: 560200 6460.6275 12214.4621 4993.4576 246.3393 -113729.1490 1303.6408 0.9707 0.0000 34983.2946 -53526.3563 306.5019 -88509.6509 -53345.3203 307.6687 -12051.5933 107.1853 454772.8544 -2.5616 -0.4866 LDB: ============= START OF LOAD BALANCING ============== 12788.1 LDB: ============== END OF LOAD BALANCING =============== 12788.1 SMD 560300 -7.25376 -13.2615 1.39317 0 0 -562.144 PRESSURE: 560300 -11953.2 295.212 150.942 295.212 -11006.8 183.807 159.853 176.271 -13332 GPRESSURE: 560300 411.763 -102.29 175.837 65.3742 692.314 225.565 72.2263 186.162 -1401.29 PRESSAVG: 560300 333.35 -66.7339 43.8442 -66.7339 855.515 -21.2694 54.9084 -24.6057 -1260.95 GPRESSAVG: 560300 336.162 -70.4483 52.531 -67.0962 851.166 -19.5512 57.4627 -23.1039 -1248.77 ENERGY: 560300 6360.3305 12173.1588 5037.5210 262.4692 -113696.5501 1181.3630 0.8034 0.0000 35117.7886 -53563.1156 307.6802 -88680.9042 -53369.2378 307.5082 -12097.3183 -99.0720 455252.0611 -24.0286 -20.4819 LDB: ============= START OF LOAD BALANCING ============== 12790.4 LDB: TIME 12790.4 LOAD: AVG 1.56313 MAX 1.61855 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28242 LDB: TIME 12790.4 LOAD: AVG 1.56313 MAX 1.61855 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28242 LDB: ============== END OF LOAD BALANCING =============== 12790.4 SMD 560400 -7.27475 -13.2479 1.30364 0 0 -531.388 PRESSURE: 560400 -11898.2 72.8249 -115.836 72.8249 -11154.4 -329.199 -107.584 -336.825 -13611.3 GPRESSURE: 560400 488.892 -38.4816 -296.082 38.5457 831.953 -147.578 -225.052 -286.961 -1429.67 PRESSAVG: 560400 430.684 -34.684 -76.9555 -34.684 893.929 -11.4333 -69.4336 -16.7864 -1322.9 GPRESSAVG: 560400 434.784 -32.0735 -80.9204 -34.3703 899.854 -20.8152 -73.7445 -27.382 -1330.2 ENERGY: 560400 6425.0228 12138.0957 5097.5016 243.3565 -113924.2348 1291.3779 1.5132 0.0000 35143.7024 -53583.6648 307.9073 -88727.3671 -53390.6198 307.3039 -12221.2778 -36.2764 455201.4601 0.5713 1.4776 SMD 560500 -7.16901 -13.1717 1.67967 0 0 -662.367 PRESSURE: 560500 -11945.2 13.4144 94.4182 13.4144 -11583.4 -153.704 105.919 -148.054 -13253.3 GPRESSURE: 560500 804.694 53.5167 25.7422 -52.0322 753.575 147.639 -11.752 159.205 -1143.81 PRESSAVG: 560500 536.512 -54.9708 -115.587 -54.9708 703.451 -0.582999 -108.067 1.10925 -1229.96 GPRESSAVG: 560500 531.59 -53.1317 -125.456 -41.7998 710.862 5.63019 -107.41 13.4074 -1221.19 ENERGY: 560500 6390.9631 12309.6451 5047.3853 240.0811 -114039.0212 1384.7710 2.2370 0.0000 35067.7412 -53596.1973 307.2417 -88663.9385 -53403.2800 307.9098 -12260.6205 138.1534 453664.4140 3.3336 7.0875 SMD 560600 -7.13945 -12.9619 1.27646 0 0 -522.643 PRESSURE: 560600 -11592.9 66.6352 -783.9 66.6352 -10990.8 -242.442 -774.171 -228.61 -13433.6 GPRESSURE: 560600 798.648 100.234 -609.735 -49.5693 1211.22 -124.996 -319.377 -37.6753 -1089.86 PRESSAVG: 560600 552.706 74.7271 -123.473 74.7271 801.446 11.865 -108.375 19.5961 -1251.42 GPRESSAVG: 560600 550.241 69.0547 -109.783 67.4652 800.757 12.7369 -110.672 17.993 -1259.96 ENERGY: 560600 6387.9515 12215.8062 5088.8530 265.3204 -113799.8149 1320.8167 2.6416 0.0000 34905.6693 -53612.7563 305.8218 -88518.4256 -53425.0373 307.7415 -12005.7645 306.6710 453993.0622 34.2441 30.3444 SMD 560700 -7.17327 -13.0688 1.16326 0 0 -483.664 PRESSURE: 560700 -12130.7 42.2121 -532.881 42.2121 -11683.4 -96.5891 -525.616 -80.1916 -14206.4 GPRESSURE: 560700 422.362 152.421 -385.234 103.914 444.574 100.805 -187.372 160.526 -1637.17 PRESSAVG: 560700 499.918 -31.7035 -152.837 -31.7035 670.679 86.7257 -146.111 103.42 -1233.43 GPRESSAVG: 560700 499.6 -31.3944 -154.504 -35.8423 662.551 81.9225 -147.902 100.797 -1222.92 ENERGY: 560700 6489.9505 12181.3348 5045.4302 224.6368 -113796.3349 1177.1754 2.4116 0.0000 35041.3142 -53634.0813 307.0102 -88675.3955 -53452.6539 307.3149 -12673.5054 -256.7448 455449.9076 -20.9451 -20.2576 SMD 560800 -7.11627 -12.9085 1.28918 0 0 -527.756 PRESSURE: 560800 -12262.4 87.8625 -253.097 87.8625 -11838.5 -268.075 -248.184 -251.018 -13832.2 GPRESSURE: 560800 83.1445 123.885 -90.1238 80.9025 572.212 -44.4081 -40.6761 155.778 -1747.61 PRESSAVG: 560800 437.974 66.7992 -35.5351 66.7992 743.402 26.8729 -26.8332 40.9838 -1185.24 GPRESSAVG: 560800 443.118 70.6118 -37.7923 67.4753 742.207 30.9178 -33.1671 45.13 -1190.98 ENERGY: 560800 6409.4416 12228.0745 4971.7134 265.3005 -113424.8604 880.9107 1.4060 0.0000 34982.9167 -53685.0970 306.4986 -88668.0137 -53503.5481 307.4841 -12644.3729 -364.0831 455425.6848 -1.2883 -1.8852 SMD 560900 -7.37269 -13.0426 1.03172 0 0 -438.664 PRESSURE: 560900 -11882.3 -200.664 -219.765 -200.664 -11506.5 7.27748 -214.737 12.5918 -13299.5 GPRESSURE: 560900 590.315 -65.8314 -215.464 -132.585 579.072 33.3002 -131.867 50.5695 -1110.62 PRESSAVG: 560900 389.136 -46.7535 -44.1144 -46.7535 730.077 1.22504 -40.1613 11.6268 -1055.65 GPRESSAVG: 560900 382.234 -52.7713 -59.2899 -37.7326 730.678 -6.38482 -33.5513 11.1904 -1058.5 ENERGY: 560900 6355.2772 12182.4852 4997.7265 241.9729 -113828.4786 1047.0101 1.0201 0.0000 35296.0819 -53706.9048 309.2423 -89002.9867 -53518.2312 307.4322 -12229.4035 19.5877 453976.2696 21.1868 18.1391 SMD 561000 -7.02371 -12.9131 1.47683 0 0 -593.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 561000 -11827.3 69.172 -4.84464 69.172 -11130.5 -231.82 10.196 -220.707 -13293.6 GPRESSURE: 561000 505.601 -89.7637 103.685 113.784 877.186 -185.066 -12.1282 -212.627 -1181.86 PRESSAVG: 561000 525.648 -40.6692 -82.4008 -40.6692 668.41 -78.3045 -72.9208 -69.7205 -1215.03 GPRESSAVG: 561000 528.343 -46.7506 -68.6337 -53.2146 672.19 -68.8233 -76.366 -78.8324 -1210.77 TIMING: 561000 CPU: 12797.7, 0.0227889/step Wall: 12797.7, 0.0227889/step, 34.4302 hours remaining, 176.097656 MB of memory 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 6338.0616 12225.7558 5017.7817 230.2552 -113977.0607 1285.0509 2.8052 0.0000 35208.8241 -53668.5261 308.4778 -88877.3502 -53477.6326 307.5650 -12083.8111 66.9746 454202.8766 -6.9897 -3.4107 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 -7.35918 -13.1261 1.18897 0 0 -493.986 PRESSURE: 561100 -11104.5 -61.3288 -108.741 -61.3288 -11153.1 -360.44 -100.798 -354.664 -13043.2 GPRESSURE: 561100 1101.84 -13.7067 -187.346 -47.0962 796.19 -304.593 -65.0504 -252.362 -890.747 PRESSAVG: 561100 600.369 -53.2613 -22.1415 -53.2613 618.795 -15.88 -9.74676 -9.1597 -1321.46 GPRESSAVG: 561100 610.207 -39.963 -27.3474 -48.6653 624.269 -13.6498 -8.53009 -5.61897 -1319.44 ENERGY: 561100 6407.9085 12224.5723 5074.4422 251.3023 -114010.6292 1408.5158 3.1469 0.0000 35073.2493 -53567.4920 307.2900 -88640.7412 -53384.0548 308.1649 -11766.9313 335.7605 454184.5016 -34.0974 -28.3209 SMD 561200 -7.27891 -12.8407 1.22054 0 0 -505.301 PRESSURE: 561200 -11676.7 -69.1275 113.127 -69.1275 -11480.7 -197.493 122.034 -197.827 -13982.1 GPRESSURE: 561200 678.37 100.219 10.9761 -58.107 774.51 -181.862 45.5429 -41.1777 -1519.81 PRESSAVG: 561200 612.392 -40.1802 -88.7412 -40.1802 574.871 -56.1141 -78.863 -49.4478 -1233.17 GPRESSAVG: 561200 609.949 -45.5541 -85.378 -47.6387 573.374 -64.4079 -75.5482 -45.6177 -1237.28 ENERGY: 561200 6500.6908 12154.3917 4986.8500 238.6056 -114248.2749 1516.1976 2.1432 0.0000 35284.8850 -53564.5109 309.1442 -88849.3959 -53377.1289 307.8742 -12379.8327 -22.3112 453476.2698 -15.3016 -17.9849 SMD 561300 -7.32891 -12.6754 1.1567 0 0 -483.47 PRESSURE: 561300 -11740.4 -152.826 -408.921 -152.826 -10989.6 -209.461 -400.784 -219.642 -13436.1 GPRESSURE: 561300 901.814 211.826 -347.767 113.144 1180.82 73.4648 -373.48 10.6371 -1034.78 PRESSAVG: 561300 661.679 -4.24494 -78.4157 -4.24494 748.611 -62.8375 -66.61 -68.8673 -1367.59 GPRESSAVG: 561300 653 -7.99971 -80.0706 7.29243 755.373 -58.0921 -64.7066 -78.8516 -1363.43 ENERGY: 561300 6403.1970 12198.0827 5101.0447 248.6488 -113838.1487 1204.9602 2.2033 0.0000 35164.0225 -53515.9895 308.0853 -88680.0119 -53331.1674 307.9654 -12055.3562 349.2841 454470.8501 14.2326 14.9828 SMD 561400 -7.28013 -12.7958 1.15423 0 0 -482.96 PRESSURE: 561400 -12099.7 152.343 -271.411 152.343 -11865.9 -483.912 -261.826 -492.533 -14212.3 GPRESSURE: 561400 394.526 -13.8859 -30.8381 -94.5498 301.193 -276.271 -5.07191 -166.742 -1796.65 PRESSAVG: 561400 471.461 17.6547 -30.2428 17.6547 676.328 -147.611 -20.7006 -155.644 -1228.72 GPRESSAVG: 561400 485.886 24.0718 -18.9151 12.1184 661.982 -142.091 -25.9488 -141.751 -1232.18 ENERGY: 561400 6534.6993 12143.5404 5115.9712 248.9009 -113955.1044 1334.2717 1.9385 0.0000 35194.4308 -53381.3516 308.3517 -88575.7824 -53202.2792 308.1233 -12725.9458 -366.9777 455240.1922 -26.9772 -28.1041 SMD 561500 -6.96457 -12.7846 1.43341 0 0 -580.292 PRESSURE: 561500 -11440.4 24.5871 150.963 24.5871 -11905 -44.7942 162.357 -48.2565 -13781 GPRESSURE: 561500 858.083 -91.5838 256.909 -70.2267 443.802 9.82411 269.801 43.6994 -1448.4 PRESSAVG: 561500 533.41 40.0426 8.18734 40.0426 768.037 -47.8401 20.4851 -55.6227 -1223.99 GPRESSAVG: 561500 519.455 44.4483 3.97407 32.7988 775.648 -49.167 32.81 -61.7994 -1221.74 ENERGY: 561500 6507.9695 12275.3503 5088.8920 261.8880 -113728.7845 1257.7369 1.4774 0.0000 34938.2895 -53397.1810 306.1076 -88335.4705 -53216.8042 308.3833 -12375.4855 -48.8394 454777.1060 25.8176 24.4558 SMD 561600 -7.00203 -12.798 1.3923 0 0 -566.357 PRESSURE: 561600 -12283.7 44.2505 -99.8213 44.2505 -11903.7 259.814 -94.4079 264.065 -13879 GPRESSURE: 561600 253.247 -298.354 -77.7075 -80.6899 299.49 259.107 -90.74 285.865 -1546.29 PRESSAVG: 561600 434.385 67.0442 -15.161 67.0442 793.59 50.8695 -5.71293 51.7837 -1168 GPRESSAVG: 561600 436.654 58.6398 -28.2323 79.3443 789.168 41.1984 -2.37496 51.9185 -1174.99 ENERGY: 561600 6464.4190 12162.7186 5008.9171 255.0114 -113454.3396 1061.8224 1.0676 0.0000 35193.8457 -53306.5377 308.3466 -88500.3834 -53121.8658 308.2974 -12688.7611 -331.1845 455656.6036 19.9919 16.9438 SMD 561700 -6.9076 -12.7877 1.33734 0 0 -547.611 PRESSURE: 561700 -11539.5 248.219 -112.087 248.219 -10789.1 129.42 -99.6878 125.869 -12902.6 GPRESSURE: 561700 940.239 43.99 -74.1539 8.18591 1272.38 -23.2008 -12.945 39.9903 -737.948 PRESSAVG: 561700 498.262 -30.0613 -32.5715 -30.0613 663.073 -21.6687 -27.8279 -19.4321 -1237.5 GPRESSAVG: 561700 495.206 -24.8381 -22.1272 -35.2755 660.665 -14.8937 -37.8083 -27.315 -1231.19 ENERGY: 561700 6446.0098 12248.5841 5018.9632 248.1537 -113833.4134 1543.9931 1.8199 0.0000 34932.1757 -53393.7139 306.0540 -88325.8896 -53211.9319 308.0553 -11743.7313 491.5575 454621.0908 -25.3867 -25.1064 SMD 561800 -7.2334 -12.7166 1.67331 0 0 -664.675 PRESSURE: 561800 -11971.4 -147.348 -107.449 -147.348 -11655.6 106.663 -95.6141 100.531 -13021.7 GPRESSURE: 561800 457.576 -238.244 10.618 -336.151 630.63 106.426 197.713 137.184 -1079.04 PRESSAVG: 561800 483.583 33.5288 -78.4348 33.5288 764.441 -23.5295 -65.6674 -25.1444 -1194.02 GPRESSAVG: 561800 486.196 38.5368 -71.7749 39.5191 768.21 -24.8677 -58.0194 -12.5616 -1199.56 ENERGY: 561800 6431.3224 12172.0045 5056.9803 251.0824 -113837.0943 1332.0106 2.7865 0.0000 35171.8083 -53419.0993 308.1535 -88590.9076 -53226.2881 307.6538 -12216.2263 3.0548 455450.7412 18.0029 18.2822 SMD 561900 -7.11606 -12.9098 1.39438 0 0 -568.122 PRESSURE: 561900 -12154.7 -47.0007 41.1964 -47.0007 -12034.9 -122.638 55.1452 -136.546 -13730.2 GPRESSURE: 561900 33.3817 -33.4418 189.217 -69.5049 205.248 74.677 139.299 28.9334 -1779.81 PRESSAVG: 561900 518.511 -8.66081 -24.7842 -8.66081 641.506 1.10944 -5.21053 -13.4625 -1115.27 GPRESSAVG: 561900 516.099 -10.0505 -36.8012 -6.30422 644.552 -6.47367 -18.0028 -15.3673 -1115.88 ENERGY: 561900 6447.4847 12186.0554 5047.0525 254.7753 -113773.8453 1225.6783 3.7175 0.0000 35220.0960 -53388.9855 308.5766 -88609.0816 -53205.9420 308.1269 -12639.9402 -513.7272 455327.3072 14.9166 14.9244 SMD 562000 -7.30575 -13.0194 1.09177 0 0 -463.344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 562000 -11857.7 -312.17 -469.867 -312.17 -12127.9 -55.8496 -466.593 -68.3161 -12734.4 GPRESSURE: 562000 440.751 -119.188 -140.658 -56.243 542.832 220.519 -175.164 -12.0997 -792.536 PRESSAVG: 562000 505.902 -39.5343 1.24995 -39.5343 661.913 14.8947 10.1759 2.673 -1270.13 GPRESSAVG: 562000 509.498 -35.8606 -4.93362 -52.1596 663.05 19.3548 22.6005 -1.25664 -1270.47 TIMING: 562000 CPU: 12820.5, 0.0228355/step Wall: 12820.5, 0.0228355/step, 34.4943 hours remaining, 176.097656 MB of memory 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 6452.9779 12149.0760 5065.4450 261.5784 -113263.3730 1005.5666 3.6713 0.0000 35030.3869 -53294.6708 306.9145 -88325.0577 -53106.4718 308.6813 -12240.0246 63.6823 455729.2678 -34.1047 -32.6425 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 -7.3505 -13.0493 1.31674 0 0 -541.847 PRESSURE: 562100 -11288.4 -223.804 -283.53 -223.804 -11599.1 -119.276 -280.74 -126.64 -13107.2 GPRESSURE: 562100 782.205 15.3947 32.7751 -354.262 647.023 -208.76 191.71 -55.8136 -1034.48 PRESSAVG: 562100 539.161 -54.2908 -53.2717 -54.2908 622.754 0.562578 -49.19 -7.68591 -1164 GPRESSAVG: 562100 535.858 -50.1778 -36.7992 -52.3177 622.442 -5.48084 -51.7062 -13.8519 -1161.62 ENERGY: 562100 6491.9422 12317.5346 5034.0755 250.2537 -113551.2716 1195.6583 1.8876 0.0000 35014.3081 -53245.6116 306.7736 -88259.9197 -53057.0078 308.3450 -11998.2320 131.5828 456147.5594 -0.6950 -1.1065 SMD 562200 -7.32825 -13.1914 1.38267 0 0 -565.095 PRESSURE: 562200 -11884.8 53.9708 -175.235 53.9708 -11625.3 -8.0119 -159.945 -10.0475 -13347.8 GPRESSURE: 562200 471.861 65.3246 -2.8807 6.03956 355.962 18.1585 130.325 -36.4691 -1237.49 PRESSAVG: 562200 472.867 -92.2919 -22.652 -92.2919 684.928 79.3549 -14.6715 75.3652 -1259.47 GPRESSAVG: 562200 481.01 -105.53 -37.5635 -94.7013 683.828 82.3474 -10.8645 76.052 -1264.1 ENERGY: 562200 6456.1768 12181.0348 4983.4127 258.4340 -113445.5330 1121.7173 3.0664 0.0000 35269.0480 -53172.6430 309.0055 -88441.6911 -52987.5369 308.0909 -12285.9505 -136.5560 456203.8722 -33.8933 -33.0877 SMD 562300 -7.07196 -12.9236 1.14233 0 0 -481.952 PRESSURE: 562300 -12038.5 -188.179 -293.943 -188.179 -11324.6 42.0175 -279.342 37.8553 -13006.2 GPRESSURE: 562300 353.989 -121.946 -57.0826 -248.071 725.811 40.7418 -35.7922 36.752 -942.97 PRESSAVG: 562300 543.531 41.8269 -16.9391 41.8269 573.057 48.6953 -0.208802 44.476 -1161.57 GPRESSAVG: 562300 545.212 41.8838 -10.8278 45.3702 572.31 51.3028 -3.48084 51.4375 -1156.21 ENERGY: 562300 6420.3125 12248.2607 5041.8178 248.7370 -113298.3707 1088.6475 4.1858 0.0000 34994.7940 -53251.6153 306.6026 -88246.4093 -53076.3385 308.0611 -12123.1119 45.6101 455072.2260 -14.9931 -12.8953 SMD 562400 -7.46427 -12.8249 0.610877 0 0 -297.675 PRESSURE: 562400 -12330.6 -330.274 -285.899 -330.274 -12010.7 12.6228 -279.885 15.7689 -13979.6 GPRESSURE: 562400 -79.6711 -63.1238 -127.998 -159.916 329.141 24.7728 -262.839 9.38777 -1543.43 PRESSAVG: 562400 507.019 -94.2628 -55.8965 -94.2628 616.306 6.91618 -45.3804 7.48767 -1071.67 GPRESSAVG: 562400 507.488 -88.7147 -45.9044 -90.1301 618.072 4.59158 -61.118 7.51999 -1068.82 ENERGY: 562400 6385.2253 12172.2368 5011.3179 233.7753 -113643.5709 1223.0132 2.5717 0.0000 35299.7075 -53315.7232 309.2741 -88615.4307 -53136.5084 308.2903 -12773.6652 -431.3202 454780.5306 17.2168 18.9128 SMD 562500 -7.37894 -12.896 0.974122 0 0 -424.212 PRESSURE: 562500 -11859.9 -70.8462 143.759 -70.8462 -11656.1 55.4485 153.766 51.5575 -13389.2 GPRESSURE: 562500 617.719 215.764 132.941 -43.9915 809.743 50.777 57.0032 -34.4656 -955.685 PRESSAVG: 562500 523.973 -49.334 -96.9088 -49.334 634.08 -22.3322 -87.5926 -25.0349 -1111.1 GPRESSAVG: 562500 523.669 -48.2527 -95.1148 -49.2653 639.847 -12.0448 -68.9063 -26.6826 -1112.29 ENERGY: 562500 6420.1288 12145.4000 5026.5131 267.9519 -113306.3281 1074.5414 2.4079 0.0000 35028.1145 -53341.2706 306.8946 -88369.3850 -53157.4670 307.9903 -12301.7377 157.2593 454925.1223 15.6510 17.0760 SMD 562600 -7.19326 -13.2321 1.18785 0 0 -498.806 PRESSURE: 562600 -11985.8 -46.91 76.4996 -46.91 -11267.1 -353.692 93.4347 -378.089 -13783 GPRESSURE: 562600 558.856 35.18 137.973 -27.785 1041.19 -71.7378 245.713 -69.4977 -1182.48 PRESSAVG: 562600 476.027 -38.1372 -68.3531 -38.1372 725.788 48.3615 -58.6992 37.2021 -1255.72 GPRESSAVG: 562600 475.676 -37.1995 -71.2182 -39.3389 717.806 37.2633 -60.0304 40.0404 -1252.34 ENERGY: 562600 6387.5597 12289.8726 5078.2578 267.6545 -113364.9931 1136.4945 2.2932 0.0000 35007.2339 -53195.6268 306.7116 -88202.8607 -53016.0660 308.0543 -12345.2593 139.1888 454789.3537 -17.9696 -19.6198 SMD 562700 -7.40212 -13.0826 1.29353 0 0 -535.869 PRESSURE: 562700 -12422.6 -43.1521 330.507 -43.1521 -11400.8 223.281 338.331 212.487 -13667.6 GPRESSURE: 562700 176.972 -180.443 168.674 2.79759 896.67 258.939 277.053 47.0209 -1421.91 PRESSAVG: 562700 482.406 -44.2373 10.6755 -44.2373 788.069 -91.1571 21.0299 -105.716 -1212.42 GPRESSAVG: 562700 473.624 -53.6132 -6.09015 -38.7635 785.389 -87.0627 22.2213 -109.343 -1217.51 ENERGY: 562700 6428.3266 12229.7271 5084.4137 260.5130 -113224.2931 1001.5182 3.7404 0.0000 35108.9413 -53107.1127 307.6027 -88216.0540 -52931.4112 308.7585 -12496.9993 -116.0882 455326.0286 19.3507 13.8332 SMD 562800 -7.08604 -12.8501 1.19702 0 0 -502.689 PRESSURE: 562800 -12011.8 -30.6468 -377.048 -30.6468 -11922.6 43.4625 -368.596 43.6047 -13050.7 GPRESSURE: 562800 623.427 145.046 -145 -8.0708 453.034 144.775 -75.4368 -50.1692 -920.155 PRESSAVG: 562800 573.221 -77.6064 -91.6035 -77.6064 623.776 -7.64292 -81.3896 -13.2598 -1167.97 GPRESSAVG: 562800 581.663 -73.8731 -78.725 -78.6017 619.382 -11.8184 -84.6121 -20.6809 -1179.65 ENERGY: 562800 6325.5957 12207.8203 5011.8068 258.7662 -113210.0185 1042.0799 3.8548 0.0000 35309.2806 -53050.8143 309.3580 -88360.0949 -52866.0619 309.3248 -12328.3646 52.1019 454712.0098 9.6768 7.1332 SMD 562900 -7.23528 -13.0369 1.05546 0 0 -453.858 PRESSURE: 562900 -11591.1 35.9862 -145.093 35.9862 -11721.5 -320.337 -131.462 -323.089 -13465.8 GPRESSURE: 562900 508.411 -70.486 -23.0112 4.29961 271.889 -165.691 -39.1162 -142.88 -1325.68 PRESSAVG: 562900 590.386 -130.134 -76.6337 -130.134 546.335 -39.4881 -63.9228 -40.5837 -1116.84 GPRESSAVG: 562900 578.031 -130.082 -83.3239 -134.206 549.764 -39.7018 -60.7587 -40.4528 -1107.99 ENERGY: 562900 6287.4740 12253.5573 5059.6551 249.1036 -113305.4174 926.2830 3.4061 0.0000 35446.9671 -53078.9713 310.5643 -88525.9384 -52892.8576 309.2284 -12259.4423 -181.7923 455987.9977 6.6275 6.6007 SMD 563000 -7.35122 -13.1382 1.02136 0 0 -442.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 563000 -11418.6 -31.789 187.606 -31.789 -11228.7 -135.394 201.223 -147.396 -13055 GPRESSURE: 563000 777.143 -25.6718 80.3702 74.8236 652.091 -25.0109 78.0902 0.0895055 -1152.63 PRESSAVG: 563000 576.251 -76.0168 -62.903 -76.0168 715.962 24.3422 -50.0767 20.135 -1241.96 GPRESSAVG: 563000 579.069 -90.0839 -53.4714 -68.1896 717.454 32.4102 -58.0111 31.5316 -1243.84 TIMING: 563000 CPU: 12843.4, 0.0228326/step Wall: 12843.4, 0.0228326/step, 34.4835 hours remaining, 176.097656 MB of memory 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 6323.6525 12201.4715 5055.3470 255.8932 -113478.9906 1346.9325 3.1484 0.0000 35122.9661 -53169.5794 307.7256 -88292.5454 -52988.3424 309.2145 -11900.7681 92.2009 456689.6047 16.7523 17.5616 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 -7.491 -12.9315 1.1807 0 0 -498.062 PRESSURE: 563100 -11609 -217.464 -2.20266 -217.464 -11427.9 175.023 12.0254 169.403 -13875.1 GPRESSURE: 563100 359.904 -209.101 -63.0364 -217.412 685.042 247.238 -122.461 83.3879 -1726.02 PRESSAVG: 563100 608.996 -137.306 60.1617 -137.306 634.548 6.19144 74.2588 -2.64992 -1180.36 GPRESSAVG: 563100 608.387 -111.844 54.5023 -156.554 638.637 3.83051 82.0955 -10.7404 -1181.9 ENERGY: 563100 6356.4392 12301.3895 5059.7518 252.0809 -113690.5078 1341.2976 3.8070 0.0000 35108.2058 -53267.5361 307.5963 -88375.7419 -53087.3714 309.0822 -12304.0308 -227.0236 455660.2446 21.0625 21.7063 SMD 563200 -7.59315 -13.1711 1.36517 0 0 -562.491 PRESSURE: 563200 -11263.2 221.534 18.8612 221.534 -11921.8 12.2423 33.939 11.4058 -14044.8 GPRESSURE: 563200 877.093 65.2701 132.18 38.884 351.347 191.018 87.401 145.24 -1688.3 PRESSAVG: 563200 510.534 -13.6061 17.2207 -13.6061 668.138 38.0498 31.4337 31.8786 -1233.47 GPRESSAVG: 563200 511.586 -20.2464 16.5491 2.31249 674.764 33.9529 25.8305 41.8927 -1227.03 ENERGY: 563200 6366.9772 12149.6296 5071.5098 251.9026 -113374.3251 1075.2059 2.9529 0.0000 35227.7687 -53228.3783 308.6438 -88456.1470 -53040.1897 309.0213 -12409.9467 -153.2854 455878.8618 -18.2675 -13.5583 SMD 563300 -7.6005 -13.2666 1.34916 0 0 -557.277 PRESSURE: 563300 -11553.9 71.5992 -65.4528 71.5992 -11836.9 -218.741 -45.0985 -217.118 -13850.3 GPRESSURE: 563300 494.606 143.706 152.079 70.6235 521.25 -28.5944 16.927 -150.787 -1467.8 PRESSAVG: 563300 508.022 -46.0188 -25.715 -46.0188 659.019 76.9369 -8.84308 75.9385 -1188.66 GPRESSAVG: 563300 512.943 -54.2571 -25.9628 -53.4311 646.978 87.1872 -2.3601 68.8843 -1181.64 ENERGY: 563300 6424.2042 12267.4768 4990.0856 252.7565 -113400.1251 1183.0996 3.6489 0.0000 35150.6246 -53128.2289 307.9679 -88278.8535 -52941.1797 308.7354 -12413.7193 -150.6487 456818.7300 -7.2059 -7.2413 SMD 563400 -7.449 -13.2132 1.42217 0 0 -582.989 PRESSURE: 563400 -12001.1 -123.266 179.005 -123.266 -11534 -132.509 197.634 -134.03 -13716.1 GPRESSURE: 563400 394.313 235.483 59.2747 -8.80973 803.829 -47.9655 -70.7332 -191.808 -1472.33 PRESSAVG: 563400 558.011 -139.235 100.524 -139.235 654.815 93.1504 120.02 95.8745 -1191.98 GPRESSAVG: 563400 554.463 -142.44 105.103 -135.306 647.085 90.5492 116.21 98.2613 -1196.38 ENERGY: 563400 6362.5935 12303.3790 4977.4012 268.3043 -113332.9869 1164.1980 2.6083 0.0000 35103.0018 -53151.5008 307.5507 -88254.5026 -52966.4366 308.9307 -12417.0593 -91.3967 456731.4804 6.9498 1.7232 SMD 563500 -7.24177 -12.9559 1.02206 0 0 -444.34 PRESSURE: 563500 -11240.8 88.1473 266.052 88.1473 -11033.1 -243.169 286.491 -247.894 -12713.8 GPRESSURE: 563500 976.065 183.476 202.773 71.4692 965.927 54.7376 89.5874 -61.0422 -633.812 PRESSAVG: 563500 461.211 -15.3408 51.5506 -15.3408 629.824 38.9368 72.0672 34.506 -1127.3 GPRESSAVG: 563500 458.872 -2.34351 42.5671 -24.4636 643.387 30.5465 69.4393 32.5062 -1130.59 ENERGY: 563500 6398.7105 12296.4137 4985.3344 246.8151 -113588.9517 1358.7403 3.9181 0.0000 35198.6532 -53100.3665 308.3887 -88299.0197 -52915.1921 308.8034 -11662.5799 436.0599 455521.5751 -12.0868 -9.4437 SMD 563600 -7.2218 -12.9019 0.84515 0 0 -383.229 PRESSURE: 563600 -12072.9 -9.52694 71.775 -9.52694 -11679.8 -280.797 90.0887 -281.518 -13873.4 GPRESSURE: 563600 281.952 7.64176 77.289 -110.71 239.56 -146.13 198.26 -32.8464 -1643.99 PRESSAVG: 563600 442.976 -26.0756 83.1864 -26.0756 638.462 10.4059 104.02 8.5003 -1143.2 GPRESSAVG: 563600 459.789 -33.8647 89.409 -19.0403 630.902 1.25149 105.486 12.9237 -1149.88 ENERGY: 563600 6423.4701 12227.7085 5020.9559 267.7382 -113239.7537 1029.3858 3.1528 0.0000 35237.7232 -53029.6192 308.7310 -88267.3423 -52850.1817 309.1434 -12542.0510 -374.1602 455585.5390 -20.5870 -19.7286 SMD 563700 -7.34351 -13.0761 0.984951 0 0 -432.142 PRESSURE: 563700 -12358.7 210.984 -48.4187 210.984 -11690.2 -86.1392 -35.6133 -95.4254 -13478.9 GPRESSURE: 563700 22.8087 89.9569 70.9766 38.6737 437.398 -158.786 -14.124 -147.51 -1329.74 PRESSAVG: 563700 478.625 49.9464 29.588 49.9464 691.99 -78.2268 45.4958 -82.5238 -1183.79 GPRESSAVG: 563700 470.938 50.7487 30.7397 47.5854 694.019 -69.786 51.7097 -85.6365 -1175.62 ENERGY: 563700 6332.6068 12147.0411 5050.9095 244.0140 -113381.0254 970.6763 4.7503 0.0000 35537.6663 -53093.3611 311.3589 -88631.0274 -52907.5978 309.2975 -12509.2898 -289.8432 455045.5005 -4.3909 -3.5527 SMD 563800 -7.30803 -13.0567 1.19128 0 0 -504.168 PRESSURE: 563800 -11866.6 265.729 -139.375 265.729 -11584.6 266.741 -121.576 253.871 -12876.1 GPRESSURE: 563800 566.234 323.389 190.051 323.606 663.327 175.973 -93.9081 324.104 -1072.91 PRESSAVG: 563800 511.895 -16.165 -9.89794 -16.165 616.976 -112.243 5.75062 -124.587 -1145.71 GPRESSAVG: 563800 507.21 -11.5868 -4.76093 -14.3736 618.007 -116.909 3.1621 -126.556 -1141.84 ENERGY: 563800 6367.4527 12283.1709 5084.1244 264.8853 -113258.5150 1002.2972 4.0277 0.0000 35168.3602 -53084.1966 308.1233 -88252.5568 -52901.8437 309.4272 -12109.0838 52.2186 454962.4217 -5.6143 -5.5404 SMD 563900 -7.24413 -12.9303 1.24819 0 0 -524.284 PRESSURE: 563900 -12128.9 -34.9519 -156.2 -34.9519 -11618 -76.4597 -139.275 -94.1065 -13571.6 GPRESSURE: 563900 584.857 -44.396 -108.142 -236.7 829.506 -81.1639 -143.93 17.8414 -1423.72 PRESSAVG: 563900 496.188 39.5565 -46.1902 39.5565 664.128 -45.96 -29.913 -58.782 -1234.57 GPRESSAVG: 563900 504.368 37.472 -64.1618 36.4388 669.763 -35.9175 -30.5923 -66.3644 -1245.25 ENERGY: 563900 6417.5947 12130.3622 5051.2088 259.0630 -113510.2108 1367.0015 5.6424 0.0000 35250.1790 -53029.1592 308.8401 -88279.3382 -52848.7421 308.7808 -12439.4901 -3.1195 454913.9821 -24.7501 -23.7065 SMD 564000 -7.59001 -12.7307 1.31199 0 0 -546.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 564000 -11656.2 272.884 18.9491 272.884 -11348.9 -542.409 33.7472 -563.083 -12841.2 GPRESSURE: 564000 1123.97 153.248 17.2413 236.171 1069.01 -402.78 112.459 -252.267 -635.429 PRESSAVG: 564000 407.226 10.4793 108.31 10.4793 622.812 12.898 124.254 -9.6694 -1075.03 GPRESSAVG: 564000 408.246 3.8485 118.495 19.6168 616.767 10.8561 110.41 -0.409197 -1070.2 TIMING: 564000 CPU: 12866.2, 0.0228574/step Wall: 12866.2, 0.0228574/step, 34.5146 hours remaining, 176.097656 MB of memory 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 6434.7465 12183.6747 5027.8017 240.1595 -113503.7414 1214.0824 5.4698 0.0000 35250.7905 -53147.0163 308.8455 -88397.8068 -52968.0345 309.0149 -11948.7772 519.1849 454823.9338 -14.9972 -15.0637 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 -7.04473 -12.8317 1.45712 0 0 -597.56 PRESSURE: 564100 -12115.5 11.8682 -257.67 11.8682 -11374.2 -128.266 -239.268 -158.638 -13688.5 GPRESSURE: 564100 137.796 40.2187 -345.748 -74.534 463.883 14.6403 -281.29 198.599 -1651.03 PRESSAVG: 564100 493.916 -20.4824 -8.39454 -20.4824 656.71 22.1838 6.61416 -2.91937 -1151.73 GPRESSAVG: 564100 488.875 -11.7972 -6.59904 -19.7714 649.51 22.9173 11.5184 9.75871 -1145.29 ENERGY: 564100 6447.6661 12293.7244 5027.4235 238.2910 -113397.5155 1143.2232 4.7038 0.0000 35029.1063 -53213.3771 306.9032 -88242.4835 -53035.8443 308.8886 -12392.7293 -349.7840 455515.2089 -0.3665 -2.3027 SMD 564200 -7.15257 -12.8184 1.26305 0 0 -530.491 PRESSURE: 564200 -12013 185.451 -2.34851 185.451 -11628.5 -218.468 7.07746 -239.538 -12894 GPRESSURE: 564200 328.64 -42.4761 -101.404 -12.465 498.06 -163.768 -20.8298 -117.116 -1185.53 PRESSAVG: 564200 471.654 -13.0469 36.9428 -13.0469 737.04 45.5463 48.8207 19.3463 -1145.54 GPRESSAVG: 564200 469.504 -14.9449 29.0468 -28.0575 743.137 39.7497 52.8877 13.3611 -1146.19 ENERGY: 564200 6355.9738 12089.3919 5044.9604 263.9655 -113430.3422 1178.8428 3.8669 0.0000 35351.6683 -53141.6727 309.7293 -88493.3410 -52953.9241 308.8302 -12178.5126 -119.6112 455100.4300 21.0512 22.1518 LDB: ============= START OF LOAD BALANCING ============== 12879.5 LDB: ============== END OF LOAD BALANCING =============== 12879.5 SMD 564300 -6.90353 -12.6162 1.34322 0 0 -558.688 PRESSURE: 564300 -11833 52.3044 -60.4571 52.3044 -11450 151.316 -50.4226 129.997 -13375.8 GPRESSURE: 564300 587.671 106.072 -2.99782 -22.8167 725.512 -64.1736 80.7459 44.3466 -1176.04 PRESSAVG: 564300 414.902 -18.0752 31.959 -18.0752 691.558 -21.436 45.8023 -44.5336 -1084.98 GPRESSAVG: 564300 412.497 -29.2662 25.9616 -10.9293 699.143 -12.0225 55.5595 -54.8584 -1090.77 ENERGY: 564300 6291.3434 12204.0004 5049.4589 252.0313 -113386.2780 1157.4225 4.5670 0.0000 35310.5965 -53116.8581 309.3695 -88427.4546 -52921.9753 308.6742 -12219.5915 45.7129 456399.8662 7.1616 6.9577 LDB: ============= START OF LOAD BALANCING ============== 12881.8 LDB: TIME 12881.8 LOAD: AVG 1.5686 MAX 1.61301 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28841 LDB: TIME 12881.8 LOAD: AVG 1.5686 MAX 1.61301 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28841 LDB: ============== END OF LOAD BALANCING =============== 12881.8 SMD 564400 -7.18442 -12.7781 1.25008 0 0 -526.678 PRESSURE: 564400 -12179 10.536 -220.273 10.536 -10977.9 229.369 -206.775 211.871 -13481.3 GPRESSURE: 564400 286.932 36.9255 -134.118 35.9773 986.977 231.884 -145.061 103.853 -1332.35 PRESSAVG: 564400 423.044 82.8061 23.1206 82.8061 746.578 28.3209 37.5989 4.85158 -1218.37 GPRESSAVG: 564400 412.939 97.4928 38.395 80.0873 736.812 16.2514 23.3673 3.25066 -1208.93 ENERGY: 564400 6411.2946 12291.5665 5053.3839 246.1752 -113253.2891 1095.2933 4.5125 0.0000 35039.2265 -53111.8369 306.9919 -88151.0633 -52925.0031 308.8025 -12212.7266 -19.4818 455698.9355 -16.2481 -19.7256 SMD 564500 -6.94355 -12.8186 1.25953 0 0 -530.31 PRESSURE: 564500 -12013.8 -156.366 127.017 -156.366 -11666 3.76851 140.925 -5.77354 -13109.2 GPRESSURE: 564500 424.55 -13.6716 65.8189 -149.253 494.071 194.263 92.9416 99.6237 -1188.29 PRESSAVG: 564500 504.318 58.7737 -27.4966 58.7737 677.179 100.193 -14.8441 87.613 -1136 GPRESSAVG: 564500 516.627 64.3153 -28.3725 62.3957 676.22 105.168 -15.5901 81.5449 -1138.79 ENERGY: 564500 6373.5932 12208.2474 5050.8622 265.0217 -113158.2400 1058.0293 2.7726 0.0000 35099.2155 -53100.4981 307.5175 -88199.7136 -52910.6386 308.0957 -12263.0160 -89.8897 455895.7393 15.1664 18.0191 SMD 564600 -7.07187 -12.8767 1.36 0 0 -565.559 PRESSURE: 564600 -11260.6 -216.664 501.417 -216.664 -11721.8 61.4584 511.469 49.425 -12954.6 GPRESSURE: 564600 842.784 -149.06 388.158 -278.617 717.058 115.487 308.438 180.159 -925.669 PRESSAVG: 564600 492.3 -39.7496 -61.5054 -39.7496 642.056 52.3855 -46.7068 41.4738 -1236.91 GPRESSAVG: 564600 493.308 -54.8814 -64.5634 -43.4495 641.91 57.517 -47.5983 53.3732 -1229.88 ENERGY: 564600 6459.7953 12269.8904 5040.7393 250.3691 -113651.4237 1316.6721 4.1194 0.0000 35254.2296 -53055.6084 308.8756 -88309.8380 -52861.1464 308.4895 -11978.9992 211.3910 454630.0919 -34.1865 -31.5543 SMD 564700 -7.15352 -12.8085 1.03974 0 0 -454.651 PRESSURE: 564700 -11282.5 152.869 151.342 152.869 -11617.6 3.69941 161.559 -7.29591 -12604.1 GPRESSURE: 564700 962.433 85.9284 163.301 271.238 837.938 112.768 136.655 145.935 -491.964 PRESSAVG: 564700 526.499 -6.10005 129.77 -6.10005 589.187 168.514 141.298 154.49 -1065.53 GPRESSAVG: 564700 523.014 -7.32872 132.123 1.25293 590.417 166.235 150.787 145.898 -1062.41 ENERGY: 564700 6432.2374 12245.3748 4983.4593 247.4586 -113368.3502 1156.8074 4.1493 0.0000 35352.9152 -52945.9482 309.7403 -88298.8634 -52757.9276 309.6204 -11834.7498 436.1357 454458.0521 16.7189 17.0068 SMD 564800 -7.17613 -12.7758 1.01739 0 0 -447.232 PRESSURE: 564800 -11936.4 155.049 56.533 155.049 -11437.2 146.819 60.9141 129.849 -13210.9 GPRESSURE: 564800 228.644 184.192 -145.937 240.578 488.764 184.896 123.06 52.785 -1185.35 PRESSAVG: 564800 454.114 54.9492 112.879 54.9492 635.275 3.19987 121.2 -9.9035 -1018.73 GPRESSAVG: 564800 453.729 57.3519 103.93 44.9535 637.727 6.63201 118.65 -12.6161 -1028.2 ENERGY: 564800 6450.3047 12349.0870 4957.2544 249.9425 -113191.0912 1170.1759 3.9497 0.0000 35154.0363 -52856.3407 307.9978 -88010.3770 -52670.7133 310.0434 -12194.8201 -155.9799 455774.4189 23.5538 21.0861 SMD 564900 -7.22704 -12.9071 1.01748 0 0 -447.613 PRESSURE: 564900 -11680.2 129.052 178.055 129.052 -11530.5 53.9564 187.501 35.7999 -12881 GPRESSURE: 564900 441.197 142.939 84.8264 136.488 706.672 44.3611 107.734 -51.6742 -910.34 PRESSAVG: 564900 457.246 48.2643 47.6674 48.2643 562.819 129.64 53.2532 112.956 -990.143 GPRESSAVG: 564900 467.398 47.3985 58.8436 63.5149 565.016 129.4 52.0338 114.093 -991.593 ENERGY: 564900 6397.8568 12367.3525 5052.3799 232.0588 -113538.8588 1347.2455 3.8223 0.0000 35358.3996 -52779.7435 309.7883 -88138.1430 -52593.0080 310.5124 -12030.5769 79.1764 455851.3779 9.9740 13.6072 SMD 565000 -7.15646 -12.7713 1.15193 0 0 -494.665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 565000 -11928.8 58.6508 362.227 58.6508 -12057.3 303.383 378.918 292.958 -13177.9 GPRESSURE: 565000 389.656 97.6734 233.642 -74.1606 438.519 149.688 53.7899 123.865 -1263.23 PRESSAVG: 565000 513.775 27.9478 55.118 27.9478 571.264 5.11071 66.9662 -10.5429 -991.763 GPRESSAVG: 565000 511.344 37.5156 56.869 22.0908 569.528 -5.9842 68.9553 -7.2605 -996.414 TIMING: 565000 CPU: 12889.2, 0.0229394/step Wall: 12889.2, 0.0229394/step, 34.6322 hours remaining, 176.097656 MB of memory 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 6420.0391 12334.3836 5031.1563 235.2626 -113279.2336 1325.3163 3.9132 0.0000 35169.6884 -52759.4740 308.1349 -87929.1625 -52571.6047 310.2558 -12387.9810 -145.0175 456830.0870 31.0922 28.1525 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 -7.26683 -12.8195 1.42389 0 0 -589.492 PRESSURE: 565100 -11840.5 -120.698 115.753 -120.698 -11860.8 -217.207 126.298 -221.983 -12969.9 GPRESSURE: 565100 421.793 -72.4114 170.974 -138.957 618.5 -13.2623 94.4444 -176.255 -953.693 PRESSAVG: 565100 420.36 -12.1935 -78.49 -12.1935 490.138 -68.1529 -63.6944 -75.7897 -1013.75 GPRESSAVG: 565100 402.927 -17.2382 -87.9093 -12.3247 493.905 -65.4115 -57.5841 -67.6331 -1009.79 ENERGY: 565100 6484.9710 12312.2428 5048.8984 252.6729 -113615.1551 1393.1937 2.9525 0.0000 35312.8910 -52807.3328 309.3896 -88120.2238 -52622.4968 310.4072 -12223.7508 28.8667 455100.1805 -34.4164 -37.6537 SMD 565200 -7.099 -13.0607 1.27064 0 0 -536.599 PRESSURE: 565200 -11810.9 102.032 -353.684 102.032 -11446.2 -154.482 -336.368 -162.329 -13519.6 GPRESSURE: 565200 538.355 -0.98983 -82.016 14.5031 445.811 -108.014 -269.024 -245.079 -1242.31 PRESSAVG: 565200 473.703 15.5567 -30.8912 15.5567 708.524 -7.26275 -17.09 -9.67855 -1110.62 GPRESSAVG: 565200 480.687 19.8298 -18.4047 22.0219 706.054 -0.830433 -26.0061 -13.4523 -1109.55 ENERGY: 565200 6503.6034 12225.9709 5041.2907 233.0655 -113385.0919 1174.5865 3.0864 0.0000 35461.2862 -52742.2023 310.6897 -88203.4885 -52553.7713 310.0989 -12258.9102 -86.0481 455629.8452 23.8685 25.7309 SMD 565300 -6.94392 -12.7797 1.18076 0 0 -505.723 PRESSURE: 565300 -12424.2 -141.368 -686.454 -141.368 -12004.1 81.6488 -675.382 78.4149 -13322.4 GPRESSURE: 565300 -113.929 -120.738 -302.348 19.6115 233.122 249.22 -334.807 124.05 -1516.01 PRESSAVG: 565300 431.766 0.984994 -58.7131 0.984994 626.827 14.6401 -41.7304 8.2515 -1021.67 GPRESSAVG: 565300 439.129 -1.18907 -67.7441 -2.53343 623.57 21.5291 -39.8966 0.744702 -1021.78 ENERGY: 565300 6461.8408 12495.7669 5071.0585 230.1810 -113146.2918 980.2080 2.8680 0.0000 35245.6570 -52658.7115 308.8005 -87904.3685 -52478.4659 311.2008 -12583.5350 -465.6046 455402.6393 12.3081 13.6409 SMD 565400 -7.14512 -12.8327 1.07714 0 0 -470.074 PRESSURE: 565400 -11213.5 -157.674 -546.043 -157.674 -11864.6 16.942 -539.244 11.9175 -12874.5 GPRESSURE: 565400 1019.69 -154.353 -186.9 -257.41 680.287 88.715 -311.499 238.446 -683.199 PRESSAVG: 565400 394.227 8.18659 -136.497 8.18659 658.883 -32.3201 -126.432 -35.7418 -1046.93 GPRESSAVG: 565400 396.857 12.6511 -134.587 -3.29145 662.19 -44.2142 -133.135 -35.7552 -1048.75 ENERGY: 565400 6415.7734 12380.4138 5027.5472 259.4810 -113591.4421 1455.2167 1.9464 0.0000 35386.0064 -52665.0572 310.0302 -88051.0636 -52475.1570 311.0612 -11984.2224 338.9245 454364.0740 2.0608 3.4332 SMD 565500 -7.5286 -12.6082 1.27384 0 0 -538.755 PRESSURE: 565500 -12198.1 47.3832 -468.515 47.3832 -11470.4 -160.571 -461.604 -161.431 -12668.1 GPRESSURE: 565500 419.179 197.085 -228.424 169.65 758.904 -220.026 -32.3687 -211.242 -806.997 PRESSAVG: 565500 419.81 21.0368 -99.8263 21.0368 714.281 -27.2986 -90.2338 -29.3576 -1082.26 GPRESSAVG: 565500 412.337 22.9933 -97.8738 25.3321 718.848 -19.3566 -85.7151 -28.5634 -1086.61 ENERGY: 565500 6446.8571 12377.3637 5023.3102 251.8452 -113483.8515 1273.7157 1.0955 0.0000 35486.1677 -52623.4965 310.9077 -88109.6642 -52437.9699 310.4345 -12112.2351 123.6954 454448.4410 17.2761 14.8589 SMD 565600 -7.41337 -12.7255 1.47025 0 0 -607.332 PRESSURE: 565600 -12246.6 -6.95112 83.0761 -6.95112 -11565.7 -136.479 86.9394 -139.554 -13089.1 GPRESSURE: 565600 271.562 -37.2025 230.708 17.8983 606.001 -180.872 241.419 -168.632 -1118.14 PRESSAVG: 565600 311.555 34.5626 -90.0551 34.5626 744.112 -33.5345 -84.8698 -35.0062 -1163.23 GPRESSAVG: 565600 311.937 29.2498 -99.0776 35.3553 737.362 -42.8007 -75.2572 -27.9971 -1161.86 ENERGY: 565600 6450.7572 12390.9253 5107.8472 255.3230 -113422.6988 1114.6770 1.2924 0.0000 35490.7951 -52611.0816 310.9483 -88101.8767 -52424.6561 311.4398 -12300.4450 -80.1927 455433.3393 -35.8533 -37.5218 SMD 565700 -7.22568 -12.814 1.40122 0 0 -583.702 PRESSURE: 565700 -11690.9 -397.652 -354.026 -397.652 -11309.4 160.686 -343.266 158.69 -12581.9 GPRESSURE: 565700 586.55 -209.683 -201.961 -363.373 884.361 151.443 -185.198 132.417 -735.659 PRESSAVG: 565700 419.352 -46.9346 -73.4156 -46.9346 702.035 -19.2693 -62.0706 -25.7469 -1122.55 GPRESSAVG: 565700 419.943 -48.4767 -69.8569 -49.9299 699.478 -25.1932 -66.3773 -20.5244 -1112.85 ENERGY: 565700 6482.6738 12304.3940 5086.5776 251.2986 -113379.2292 1253.5889 1.7643 0.0000 35403.0447 -52595.8873 310.1795 -87998.9320 -52413.1426 311.2038 -11860.7204 245.0839 455589.6933 -0.3884 2.1907 SMD 565800 -7.18082 -12.8231 1.34157 0 0 -563.327 PRESSURE: 565800 -12045.7 24.4804 -230.821 24.4804 -11581.7 -204.937 -219.205 -202.148 -13582.3 GPRESSURE: 565800 125.233 -36.5738 -215.22 13.9094 400.627 -198.069 -180.292 -211.092 -1578.63 PRESSAVG: 565800 299.919 -56.4469 -14.394 -56.4469 739.727 -140.739 -1.05109 -141.69 -1061.02 GPRESSAVG: 565800 302.409 -45.4837 -13.4955 -45.8596 742.706 -128.182 -17.1998 -152.326 -1063.24 ENERGY: 565800 6443.2404 12303.4137 5052.0300 257.9331 -113297.7620 1240.2491 2.4743 0.0000 35414.4983 -52583.9231 310.2798 -87998.4214 -52397.6541 310.7088 -12403.2519 -350.9228 456163.3603 -7.1253 -6.0410 SMD 565900 -7.26567 -13.0367 1.30321 0 0 -550.346 PRESSURE: 565900 -11990.5 -33.2414 161.681 -33.2414 -10878.7 -42.9422 171.623 -33.3426 -13008.8 GPRESSURE: 565900 467.374 29.8552 202.93 136.504 1216.61 -69.4076 274.371 -22.2396 -1045.73 PRESSAVG: 565900 404.288 -38.2417 -104.997 -38.2417 777.741 -34.5541 -92.366 -30.9256 -1173.08 GPRESSAVG: 565900 408.363 -57.9885 -106.978 -35.7956 771.266 -38.1371 -88.6473 -24.1957 -1173.61 ENERGY: 565900 6423.5527 12303.9703 5012.2361 257.6715 -113290.8289 1306.2244 1.9704 0.0000 35428.1008 -52557.1026 310.3990 -87985.2034 -52374.7086 310.8864 -11959.3376 212.7524 454993.7671 2.9829 2.0054 SMD 566000 -7.35937 -12.881 1.54875 0 0 -635.995 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 566000 -11747.4 -155.955 -5.44932 -155.955 -11336.2 151.272 0.401415 153.748 -13315.7 GPRESSURE: 566000 466.057 -226.521 -206.571 -4.75302 862.165 202.418 14.3605 28.8705 -1209.87 PRESSAVG: 566000 353.916 10.3054 -44.195 10.3054 713.415 -9.69387 -37.2942 -0.790292 -1075.82 GPRESSAVG: 566000 349.556 10.5413 -42.3701 6.5385 720.67 -11.6113 -22.7871 -8.42481 -1074.86 TIMING: 566000 CPU: 12912, 0.0228247/step Wall: 12912, 0.0228247/step, 34.4526 hours remaining, 176.097656 MB of memory 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 6410.7760 12203.4696 5074.2350 257.4093 -112994.0099 1078.0780 3.3097 0.0000 35419.4549 -52547.2773 310.3232 -87966.7323 -52356.4585 310.5805 -12133.1196 39.4506 454780.1660 -2.8284 -1.5447 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 -7.13965 -12.8314 1.44263 0 0 -599.476 PRESSURE: 566100 -11153.7 76.2125 -172.9 76.2125 -11461.7 70.633 -172.064 75.3365 -13086.1 GPRESSURE: 566100 806.709 -193.434 -19.2081 -154.26 871.742 277.897 -108.113 319.661 -1155.45 PRESSAVG: 566100 534.014 -60.6561 -35.5261 -60.6561 710.098 67.8506 -32.1473 70.3152 -1228.7 GPRESSAVG: 566100 539.942 -48.5959 -36.3232 -73.2827 710.757 73.1956 -36.8471 79.4466 -1237.61 ENERGY: 566100 6362.8627 12289.2047 5065.7450 257.1660 -113281.8695 1077.7480 3.2719 0.0000 35678.2528 -52547.6184 312.5907 -88225.8712 -52359.8898 310.9581 -11900.4893 174.3348 454077.4122 5.1386 4.3635 SMD 566200 -7.19342 -12.8391 1.44566 0 0 -600.874 PRESSURE: 566200 -11537.9 79.9345 -357.966 79.9345 -11283 -544.903 -347.996 -536.73 -13660.3 GPRESSURE: 566200 714.125 -89.9738 -370.285 79.518 954.983 -354.702 -295.376 -211.627 -1265.06 PRESSAVG: 566200 610.323 -82.2596 -117.075 -82.2596 575.01 33.8568 -112.199 38.2175 -1175.76 GPRESSAVG: 566200 591.871 -81.9254 -115.315 -76.8648 579.579 31.2267 -106.607 38.1613 -1166.06 ENERGY: 566200 6461.5554 12241.3535 5055.2914 230.7918 -113085.9176 984.4953 3.7175 0.0000 35500.0634 -52608.6493 311.0295 -88108.7127 -52421.6532 312.1025 -12160.4163 134.6830 454026.2329 3.1906 1.7970 SMD 566300 -6.97106 -12.7224 1.5793 0 0 -647.649 PRESSURE: 566300 -12534.6 -25.1974 -284.192 -25.1974 -11924.2 136.788 -266.469 139.7 -13719.1 GPRESSURE: 566300 -397.357 -45.7337 -282.783 -19.0651 324.641 92.2542 -87.4123 125.74 -1647.49 PRESSAVG: 566300 494.912 -75.7634 -60.2543 -75.7634 703.71 -56.9653 -45.4459 -49.1368 -1199.76 GPRESSAVG: 566300 510.715 -81.067 -67.4638 -77.2728 701.706 -58.5272 -53.1909 -48.0839 -1202.44 ENERGY: 566300 6479.8711 12242.2601 5074.9746 249.0322 -112884.2884 954.5232 5.0503 0.0000 35163.6210 -52714.9561 308.0818 -87878.5770 -52531.6045 309.9103 -12725.9817 -573.4032 455199.6193 -0.3805 3.3281 SMD 566400 -7.15824 -12.6231 1.3891 0 0 -581.922 PRESSURE: 566400 -11562 -52.8409 234.308 -52.8409 -11244.6 427.755 244.397 433.314 -13272.5 GPRESSURE: 566400 389.636 91.7766 177.04 16.5926 1039.57 217.059 217.527 232.179 -1112.71 PRESSAVG: 566400 497.444 -14.0833 -2.42873 -14.0833 648.028 28.3612 10.3451 31.9122 -1168.79 GPRESSAVG: 566400 493.55 -12.5028 1.10528 -13.567 647.741 22.3244 21.565 24.278 -1170.63 ENERGY: 566400 6418.5717 12262.4715 5116.4219 245.7939 -113261.6385 1117.4502 3.6657 0.0000 35378.2775 -52718.9860 309.9625 -88097.2635 -52533.0029 310.3533 -12026.3795 105.4976 455289.2597 -7.7741 -9.7782 SMD 566500 -7.17857 -12.8606 1.16639 0 0 -504.901 PRESSURE: 566500 -11994.9 145.583 -127.013 145.583 -11747.1 -458.932 -116.522 -466.229 -13842.3 GPRESSURE: 566500 691.419 190.614 -113.071 152.441 764.245 -420.039 -52.5928 -488.164 -1562.15 PRESSAVG: 566500 450.44 -99.6416 -56.2423 -99.6416 829.043 34.7462 -47.0073 33.6184 -1183.18 GPRESSAVG: 566500 451.948 -89.6148 -44.6053 -99.0073 824.786 30.0211 -51.2242 39.3222 -1189.45 ENERGY: 566500 6445.4215 12159.0958 5110.6489 250.8866 -113391.0363 1328.6157 3.1715 0.0000 35411.9586 -52681.2376 310.2576 -88093.1962 -52499.6384 310.2724 -12528.0722 -35.4962 455103.5992 32.1026 29.0958 SMD 566600 -7.27305 -12.8837 1.30894 0 0 -554.769 PRESSURE: 566600 -12288.6 -437.613 -79.7981 -437.613 -11416.6 6.02399 -68.6404 -3.14799 -13241.2 GPRESSURE: 566600 201.823 -279.021 40.1177 -39.3047 553.875 59.4198 -43.2019 -138.102 -1274.23 PRESSAVG: 566600 586.06 -9.10522 -27.8306 -9.10522 725.465 -70.0139 -10.4722 -81.9926 -1354.82 GPRESSAVG: 566600 586.517 -17.4568 -28.7266 -10.123 718.979 -57.2192 -16.0668 -89.2919 -1352.9 ENERGY: 566600 6450.7491 12325.7929 4996.9040 255.2843 -113340.8657 1130.9668 2.1701 0.0000 35387.5334 -52791.4651 310.0436 -88178.9985 -52603.2483 310.5661 -12315.4801 -172.8433 455911.1017 -14.4308 -15.8023 SMD 566700 -7.39656 -12.5492 1.78032 0 0 -718.871 PRESSURE: 566700 -10904.3 -32.3615 -229.932 -32.3615 -10949.4 -127.373 -223.73 -127.657 -13274.7 GPRESSURE: 566700 1161.45 -132.608 106.727 210.643 1269.57 130.58 -161.597 18.7367 -905.698 PRESSAVG: 566700 476.006 8.67651 -96.9205 8.67651 722.771 -57.833 -88.5388 -65.5384 -1233.39 GPRESSAVG: 566700 472.723 2.50562 -97.7221 5.39956 724.612 -61.9791 -93.6734 -53.5674 -1232.75 ENERGY: 566700 6322.3230 12337.8381 5018.7252 250.4696 -113576.4853 1219.1804 1.3956 0.0000 35515.2659 -52911.2874 311.1627 -88426.5534 -52717.8916 311.0252 -11709.4810 508.4404 454505.1424 -11.5380 -11.8043 SMD 566800 -7.26756 -12.8429 1.66883 0 0 -680.488 PRESSURE: 566800 -11601.4 -278.44 -44.1333 -278.44 -11737.7 -421.514 -32.4434 -411.082 -14036.3 GPRESSURE: 566800 412.749 -188.65 134.276 -194.007 672.189 -219.843 -23.877 -223.691 -1624.49 PRESSAVG: 566800 596.888 -35.1835 -60.3833 -35.1835 766.432 -99.6285 -50.1319 -92.4261 -1312.99 GPRESSAVG: 566800 593.716 -27.57 -67.6092 -24.1062 773.636 -100.311 -46.2782 -93.6333 -1304.68 ENERGY: 566800 6537.7763 12311.9233 5028.5319 262.4362 -113480.2414 1195.1017 2.7831 0.0000 35161.7541 -52979.9349 308.0654 -88141.6890 -52798.8740 309.8262 -12458.4664 -179.8512 455445.1151 16.7762 20.8908 SMD 566900 -7.27602 -12.6192 1.50159 0 0 -622.737 PRESSURE: 566900 -11349.4 -62.9272 -283.174 -62.9272 -10945.8 -201.475 -272.375 -193.027 -13163.3 GPRESSURE: 566900 971.172 115.087 -103.493 19.5533 1216.2 -251.708 17.7781 -154.975 -1051.89 PRESSAVG: 566900 498.03 -72.153 -31.2614 -72.153 711.476 -46.8706 -16.8047 -38.344 -1190.86 GPRESSAVG: 566900 504.248 -82.0206 -29.0006 -82.2375 712.306 -47.048 -18.3899 -52.2776 -1197.11 ENERGY: 566900 6456.5138 12291.0097 5045.7981 248.3032 -113357.5283 1224.6443 2.5239 0.0000 35197.8203 -52890.9150 308.3814 -88088.7352 -52711.2803 309.6663 -11819.4780 378.4959 455427.0805 6.2140 6.4824 SMD 567000 -7.22109 -12.8637 1.22618 0 0 -527.407 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 567000 -11566 -100.059 -186.024 -100.059 -11617.1 -23.8147 -168.127 -19.4955 -13236.1 GPRESSURE: 567000 781.384 67.4361 15.5087 -8.55596 663.102 -67.4806 130.167 22.7961 -1216.19 PRESSAVG: 567000 639.188 9.61921 -127.132 9.61921 644.678 19.01 -116.113 25.4573 -1291 GPRESSAVG: 567000 642.237 13.7095 -127.301 17.4093 638.642 17.7958 -108.467 27.8905 -1287.81 TIMING: 567000 CPU: 12934.8, 0.0228409/step Wall: 12934.8, 0.0228409/step, 34.4707 hours remaining, 176.097656 MB of memory 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 6384.3018 12323.8492 5005.7199 240.4808 -113538.4831 1209.9352 2.6435 0.0000 35486.8705 -52884.6822 310.9139 -88371.5527 -52695.8426 309.7509 -12139.7224 76.0997 453320.3197 -2.3783 -2.3095 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 -7.23676 -12.7768 1.30844 0 0 -556.331 PRESSURE: 567100 -12111.1 -17.6037 -92.1082 -17.6037 -11699.7 269.053 -82.7514 269.558 -13142.6 GPRESSURE: 567100 143.519 142.909 126.519 18.2971 587.485 18.3983 27.4054 71.1616 -1082.48 PRESSAVG: 567100 517.139 -125.194 -61.4129 -125.194 637.622 -15.759 -48.7626 -14.9016 -1148.82 GPRESSAVG: 567100 515.352 -123.593 -59.6837 -130.55 644.347 -14.5625 -62.9546 -1.25627 -1142.3 ENERGY: 567100 6446.4815 12251.9736 5012.2238 249.9192 -113495.3903 1297.5027 2.7638 0.0000 35273.6952 -52960.8304 309.0462 -88234.5257 -52773.1321 310.1274 -12317.7930 -117.1577 454578.8079 1.9793 5.7988 SMD 567200 -7.27677 -12.6244 1.41494 0 0 -593.677 PRESSURE: 567200 -12276.8 -268.416 -466.971 -268.416 -11575.9 103.442 -462.127 104.669 -13182.6 GPRESSURE: 567200 276.42 -14.158 -206.893 -211.707 724.238 -138.795 -311.21 -59.3484 -1029 PRESSAVG: 567200 452.414 -6.91818 -194.433 -6.91818 803.065 -15.913 -186.288 -14.2471 -1225.4 GPRESSAVG: 567200 448.435 15.091 -194.183 -4.11132 803.02 -15.4448 -179.821 -21.0511 -1232.32 ENERGY: 567200 6400.2320 12305.5274 5049.5967 247.7765 -113530.5419 1269.9666 2.2112 0.0000 35265.1241 -52990.1074 308.9711 -88255.2316 -52814.6665 310.2252 -12345.0840 -9.4489 455058.4948 10.0247 6.3780 SMD 567300 -7.28322 -12.7149 1.29163 0 0 -551.186 PRESSURE: 567300 -12706.4 -262.816 228.674 -262.816 -12605.7 20.4617 232.14 31.3401 -13990.3 GPRESSURE: 567300 -216.25 -304.139 57.9954 -278.071 -121.331 45.8543 -24.1575 199.748 -1606.96 PRESSAVG: 567300 384.519 -143.125 -192.789 -143.125 703.635 -52.8957 -189.798 -44.4349 -1179.8 GPRESSAVG: 567300 385.985 -156.073 -200.515 -132.404 688.849 -42.7528 -187.61 -47.263 -1181.25 ENERGY: 567300 6486.3933 12212.0020 5045.4757 260.5633 -113423.9502 967.6497 2.2664 0.0000 35402.8423 -53046.7575 310.1777 -88449.5998 -52861.0537 309.6244 -13100.8078 -648.1793 455540.2889 -30.5497 -35.4711 SMD 567400 -7.15898 -12.8336 1.25786 0 0 -539.804 PRESSURE: 567400 -11213.8 -483.632 153.814 -483.632 -11567 -226.425 165.239 -223.42 -13236.2 GPRESSURE: 567400 765.447 -359.143 53.2866 -455.885 764.514 -163.498 5.3855 114.427 -912.091 PRESSAVG: 567400 538.327 -134.021 -137.745 -134.021 704.791 -4.14125 -129.16 1.07367 -1261.17 GPRESSAVG: 567400 536.707 -125.253 -135.695 -142.642 709.777 -16.6879 -126.223 10.7143 -1265.55 ENERGY: 567400 6352.4199 12183.8856 5017.3248 243.1898 -113639.2346 1431.4503 2.7062 0.0000 35310.3714 -53097.8866 309.3675 -88408.2580 -52907.9792 309.6893 -12005.6679 205.9566 455972.0056 -6.0167 -6.3544 SMD 567500 -7.15579 -12.6333 1.42983 0 0 -599.894 PRESSURE: 567500 -11188.2 -501.855 -30.6068 -501.855 -11238.3 -124.206 -24.6413 -131.618 -13235 GPRESSURE: 567500 870.983 -286.161 -1.7166 -244.509 911.859 -117.426 145.402 -29.0404 -1320.67 PRESSAVG: 567500 583.313 -148.457 -109.101 -148.457 607.084 -17.5594 -102.696 -20.5159 -1226.89 GPRESSAVG: 567500 581.654 -154.928 -110.886 -148.442 607.318 -11.2923 -90.5705 -25.9764 -1222.5 ENERGY: 567500 6340.7504 12187.0448 5066.6939 244.9986 -113501.8687 1403.4217 2.3307 0.0000 35194.7608 -53061.8679 308.3546 -88256.6287 -52873.1395 308.5535 -11887.1720 154.0587 456318.6423 -12.1651 -11.1762 SMD 567600 -7.5464 -13.0671 1.14644 0 0 -501.792 PRESSURE: 567600 -11293.4 24.1724 496.219 24.1724 -11701.4 -190.679 508.703 -194.159 -12905.9 GPRESSURE: 567600 509.686 88.1489 413.314 37.978 658.889 -126.317 455.301 -344.853 -940.172 PRESSAVG: 567600 582.149 -119.469 -14.7563 -119.469 578.332 -1.33709 -3.83292 -8.95319 -1176.57 GPRESSAVG: 567600 578.221 -128.947 -9.75743 -109.965 583.119 -3.66042 -23.4074 -10.0367 -1175.76 ENERGY: 567600 6439.5153 12229.1001 5021.7509 266.6765 -113500.6001 1254.5619 3.9322 0.0000 35218.7873 -53066.2759 308.5651 -88285.0632 -52876.2091 308.9645 -11966.9264 76.1344 456332.7950 -5.3627 -4.8055 SMD 567700 -7.14327 -12.6436 1.48111 0 0 -618.402 PRESSURE: 567700 -11113.2 -226.252 -148.643 -226.252 -11328.7 385.164 -134.794 377.273 -12966.1 GPRESSURE: 567700 787.157 -107.023 -73.366 4.82744 773.054 117.117 -37.2501 306.586 -962.668 PRESSAVG: 567700 552.611 -121.44 88.5511 -121.44 585.902 -48.8245 105.784 -55.566 -1185.32 GPRESSAVG: 567700 563.155 -110.403 90.0828 -132.748 580.389 -52.3271 97.4782 -56.1858 -1183.86 ENERGY: 567700 6396.5589 12252.1779 4969.0769 233.0046 -113517.6981 1193.5565 4.9062 0.0000 35415.4391 -53052.9780 310.2881 -88468.4171 -52863.3264 308.8948 -11802.6755 199.1807 455752.6277 -15.6024 -13.4377 SMD 567800 -7.62848 -12.9101 0.761121 0 0 -368.628 PRESSURE: 567800 -11433.1 -130.402 -56.5592 -130.402 -11500 185.479 -50.4407 181.772 -12977 GPRESSURE: 567800 569.86 -110.392 -46.2725 -146.997 628.249 135.158 27.8112 -47.4918 -870.611 PRESSAVG: 567800 664.028 -182.508 -35.5426 -182.508 569.854 -15.2029 -24.6915 -22.433 -1230.09 GPRESSAVG: 567800 663.45 -195.34 -43.0808 -172.53 580.104 1.61762 -5.29805 -29.1678 -1233.3 ENERGY: 567800 6414.3428 12157.5920 4984.9614 276.5262 -113429.1117 1214.2789 3.5499 0.0000 35318.7786 -53059.0818 309.4412 -88377.8604 -52866.5943 308.9801 -11970.0463 109.1661 454758.0530 1.2655 3.4190 SMD 567900 -7.70082 -12.5841 1.2057 0 0 -523.422 PRESSURE: 567900 -12060 -15.7115 229.104 -15.7115 -11440.1 292.484 232.444 293.116 -13219.2 GPRESSURE: 567900 146.291 87.7362 219.106 43.0625 541.634 319.78 29.5606 175.707 -1225.42 PRESSAVG: 567900 490.376 -112.731 -53.3406 -112.731 559.667 -38.0096 -48.9356 -38.3102 -999.897 GPRESSAVG: 567900 488.99 -120.031 -43.1249 -122.281 559.183 -51.3125 -59.758 -37.1097 -995.93 ENERGY: 567900 6474.9635 12267.9679 4979.9112 239.9103 -113151.7731 944.3382 3.0973 0.0000 35282.5919 -52958.9929 309.1241 -88241.5848 -52772.1898 309.5932 -12239.7620 -179.1645 456571.1884 16.7153 17.4143 SMD 568000 -7.396 -13.0297 1.0395 0 0 -466.032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 568000 -11829.8 -18.1455 -322.197 -18.1455 -11492 138.009 -322.858 135.597 -13474.1 GPRESSURE: 568000 516.196 -44.9872 -389.382 2.46864 583.312 66.9674 -354.265 81.5032 -1311.05 PRESSAVG: 568000 445.635 -138.645 -67.3355 -138.645 691.106 -57.08 -64.7123 -58.1004 -1094.63 GPRESSAVG: 568000 451.508 -112.634 -79.5001 -139.641 690.712 -50.6538 -53.8068 -68.9676 -1102.1 TIMING: 568000 CPU: 12957.7, 0.0228871/step Wall: 12957.7, 0.0228871/step, 34.5341 hours remaining, 176.097656 MB of memory 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 6491.4526 12311.7241 4950.1354 247.9914 -113521.2745 1351.5281 2.2570 0.0000 35218.5384 -52947.6475 308.5629 -88166.1859 -52761.5346 309.2911 -12265.2983 -70.5139 456455.1134 14.0355 13.3745 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 -7.07531 -12.7362 1.44368 0 0 -606.787 PRESSURE: 568100 -11962.2 -26.687 -56.72 -26.687 -11813.2 -245.372 -58.3061 -248.504 -13680.1 GPRESSURE: 568100 563.036 -59.6812 -233.131 -32.9167 508.455 -191.607 -170.729 -208.66 -1506.94 PRESSAVG: 568100 521.966 -131.672 -88.25 -131.672 683.531 -187.09 -90.7493 -185.067 -1211.09 GPRESSAVG: 568100 523.174 -141.844 -77.0476 -128.206 677.414 -188.331 -97.0249 -172.588 -1206.37 ENERGY: 568100 6475.0703 12236.9615 4977.5140 235.7903 -113224.3422 1069.3484 2.4549 0.0000 35243.7405 -52983.4621 308.7837 -88227.2027 -52790.7908 309.4571 -12485.1836 -145.1505 456688.0654 -1.8656 -1.9277 SMD 568200 -7.36197 -12.584 0.992045 0 0 -450.24 PRESSURE: 568200 -11784.1 -209.931 81.0581 -209.931 -10779.7 16.2737 82.7361 13.0946 -13569.2 GPRESSURE: 568200 697.083 -163.198 -42.9952 -245.901 1389.04 -52.4134 -6.97782 38.103 -1106.5 PRESSAVG: 568200 628.282 -125.259 21.2668 -125.259 610.58 -145.532 23.4036 -151.838 -1220.08 GPRESSAVG: 568200 630.021 -125.787 18.6459 -117.284 609.187 -147.948 19.5287 -146.638 -1215.75 ENERGY: 568200 6458.0877 12251.8277 5010.0697 242.5319 -113649.8443 1447.1201 3.4656 0.0000 35229.1572 -53007.5845 308.6560 -88236.7417 -52824.1131 309.3331 -12044.3261 326.5431 456049.6693 6.2606 7.8176 LDB: ============= START OF LOAD BALANCING ============== 12970.9 LDB: ============== END OF LOAD BALANCING =============== 12970.9 SMD 568300 -7.16981 -12.7257 0.7436 0 0 -364.278 PRESSURE: 568300 -11618.7 2.81622 -165.066 2.81622 -11421.3 -21.7551 -159.518 -29.3053 -13463.8 GPRESSURE: 568300 607.516 -95.5256 50.7488 -2.28236 666.598 -91.3056 61.3838 -66.0639 -1230.62 PRESSAVG: 568300 561.16 -52.1974 -75.6171 -52.1974 666.715 -237.1 -71.7694 -240.704 -1195.3 GPRESSAVG: 568300 557.031 -48.2012 -72.1586 -66.4898 662.732 -232.442 -64.2772 -238.429 -1197.53 ENERGY: 568300 6385.0453 12220.9821 4991.4003 238.7608 -113346.1846 1221.9414 4.6009 0.0000 35141.7346 -53141.7193 307.8900 -88283.4539 -52956.9120 308.9494 -12167.9132 14.4969 455606.8336 10.8600 7.4101 LDB: ============= START OF LOAD BALANCING ============== 12973.2 LDB: TIME 12973.2 LOAD: AVG 1.57172 MAX 1.62722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29077 LDB: TIME 12973.2 LOAD: AVG 1.57172 MAX 1.62722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29077 LDB: ============== END OF LOAD BALANCING =============== 12973.2 SMD 568400 -7.0074 -12.8424 1.25619 0 0 -542.698 PRESSURE: 568400 -11796.3 -447.489 164.443 -447.489 -11660.2 -120.22 177.603 -130.005 -13435.2 GPRESSURE: 568400 302.347 -94.377 155.905 -161.071 513.483 -7.56513 176.78 28.9817 -1252.8 PRESSAVG: 568400 488.659 -202.322 -117.095 -202.322 734.095 -56.7879 -110.601 -61.4185 -1211.94 GPRESSAVG: 568400 479.904 -205.929 -113.677 -205.896 739.099 -63.772 -112.388 -66.5663 -1216.63 ENERGY: 568400 6454.7060 12256.9255 5009.3288 268.8632 -113213.9309 936.4247 3.5457 0.0000 35172.3284 -53111.8087 308.1581 -88284.1370 -52920.2049 308.8426 -12297.2559 -145.6563 455694.6985 3.6037 0.7909 SMD 568500 -7.26323 -12.9788 1.12981 0 0 -499.14 PRESSURE: 568500 -11695.7 -79.4954 -338.468 -79.4954 -11193.4 -436.483 -329.797 -438.423 -13415.6 GPRESSURE: 568500 427.976 91.7627 -280.041 97.4264 907.2 -178.756 -140.591 -40.6761 -1170.92 PRESSAVG: 568500 468.781 -167.502 -25.0316 -167.502 720.516 -74.9331 -18.6784 -72.5744 -1124.18 GPRESSAVG: 568500 477.964 -176.564 -27.7358 -166.853 726.288 -68.5985 -21.307 -73.7436 -1124.81 ENERGY: 568500 6463.1965 12427.9793 5024.2204 244.5537 -113494.3662 1243.5770 1.7148 0.0000 35074.1905 -53014.9339 307.2982 -88089.1244 -52831.3855 308.5371 -12101.5796 54.7517 454572.5072 21.7048 26.4795 SMD 568600 -7.56114 -12.7058 0.778777 0 0 -377.541 PRESSURE: 568600 -11881.5 -339.404 -202.853 -339.404 -11395.8 -172.288 -193.203 -183.457 -13525.2 GPRESSURE: 568600 259.899 -209.318 -9.47902 -349.129 690.492 -34.8905 90.1104 157.034 -1442.3 PRESSAVG: 568600 510.977 -142.479 -117.46 -142.479 821.175 77.8331 -111.334 68.7914 -1255.14 GPRESSAVG: 568600 501.154 -136.941 -124.054 -135.605 818.895 66.0802 -109.541 80.1656 -1245.57 ENERGY: 568600 6496.3486 12209.9319 4984.4573 246.2551 -113491.9815 1261.2315 3.2064 0.0000 35247.5782 -53042.9727 308.8174 -88290.5508 -52856.9955 309.3834 -12267.4897 -163.9710 454436.6076 25.6718 24.8250 SMD 568700 -7.20938 -12.8679 1.21491 0 0 -529.398 PRESSURE: 568700 -11772.8 331.514 -464.092 331.514 -11290.1 -119.235 -453.193 -133.477 -13544 GPRESSURE: 568700 389.102 62.2778 -333.078 106.688 965.037 -0.479463 -168.188 -3.93435 -1291.59 PRESSAVG: 568700 477.192 -119.534 -122.08 -119.534 725.226 -12.7145 -110.88 -24.166 -1217.81 GPRESSAVG: 568700 483.849 -113.278 -118.645 -127.765 727.665 -9.48283 -109.809 -32.5067 -1225.56 ENERGY: 568700 6467.1468 12247.9836 5081.9831 261.5756 -113554.4745 1245.6664 4.9037 0.0000 35215.8246 -53029.3906 308.5392 -88245.2152 -52841.7695 309.8639 -12202.3052 20.8491 455157.9871 -5.1301 -4.6815 SMD 568800 -7.21756 -12.8978 1.13779 0 0 -502.954 PRESSURE: 568800 -11490.5 -16.2899 15.3275 -16.2899 -11320.3 -303.331 29.5522 -317.037 -13045.8 GPRESSURE: 568800 849.209 43.9595 -176.273 -6.73345 728.756 -271.415 -27.9653 -188.185 -666.214 PRESSAVG: 568800 492.613 -141.995 -86.5653 -141.995 841.024 9.20769 -73.8257 -5.19533 -1327.91 GPRESSAVG: 568800 503.046 -154.643 -95.0115 -124.074 832.762 -0.535196 -80.8941 -4.62288 -1322.53 ENERGY: 568800 6473.4989 12210.9800 5019.6071 246.0767 -113651.1672 1387.7044 5.8721 0.0000 35285.1836 -53022.2443 309.1468 -88307.4279 -52833.0119 309.6390 -11952.1913 303.9170 455298.7269 1.9077 4.4268 SMD 568900 -7.25195 -12.8379 1.05874 0 0 -475.842 PRESSURE: 568900 -11644.7 -305.402 36.1989 -305.402 -11574.2 -87.0083 40.9822 -100.487 -13699.6 GPRESSURE: 568900 850.616 -142.286 -150.186 -253.02 774.688 -200.491 -68.0437 20.9079 -1302.65 PRESSAVG: 568900 620.358 -18.3094 -56.9977 -18.3094 625.25 -52.5824 -45.3374 -66.708 -1270.62 GPRESSAVG: 568900 612.315 -16.4918 -55.9821 -16.9556 636.776 -46.5728 -49.9523 -70.8524 -1274.44 ENERGY: 568900 6416.1181 12211.3427 5022.1817 262.2713 -113543.4107 1269.5054 3.8362 0.0000 35321.6094 -53036.5459 309.4660 -88358.1554 -52853.3627 309.5050 -12306.1430 107.5524 455434.9677 -8.3390 -8.4503 SMD 569000 -7.24464 -12.7506 0.839007 0 0 -399.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 569000 -11327.5 -253.926 180.411 -253.926 -11701.4 -135.985 183.99 -151.916 -13638.2 GPRESSURE: 569000 817.544 -178.401 -70.4586 -196.457 862.572 -202.274 28.2929 -203.543 -1311.74 PRESSAVG: 569000 641.441 -84.1067 -23.0156 -84.1067 645.3 35.8903 -16.6202 17.3302 -1346.73 GPRESSAVG: 569000 634.102 -75.445 -9.72765 -96.1738 636.106 37.5949 -9.33721 19.3279 -1343.16 TIMING: 569000 CPU: 12980.5, 0.0227984/step Wall: 12980.5, 0.0227984/step, 34.3939 hours remaining, 176.097656 MB of memory 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 6546.0010 12285.2383 4983.9527 266.9677 -113252.7933 1065.5119 5.4073 0.0000 35147.0751 -52952.6393 307.9368 -88099.7144 -52767.6839 309.5041 -12222.3659 122.7915 455453.5706 -19.9951 -24.3182 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 -6.92368 -12.7439 0.761791 0 0 -373.377 PRESSURE: 569100 -11772.1 -352.495 317.116 -352.495 -11806.6 -263.153 331.7 -289.785 -13438.3 GPRESSURE: 569100 302.766 -465.805 -38.8882 -299.975 644.553 -393.062 184.699 -473 -1063.13 PRESSAVG: 569100 567.124 -153.446 -86.2395 -153.446 702.429 -138.43 -79.3309 -158.647 -1342.15 GPRESSAVG: 569100 567.882 -155.083 -95.9962 -160.868 704.446 -124.433 -81.3484 -156.794 -1351.16 ENERGY: 569100 6462.5428 12370.1550 5011.1684 255.0648 -113430.0061 1115.7549 5.5284 0.0000 35310.6987 -52899.0931 309.3704 -88209.7918 -52705.6490 310.3076 -12339.0382 -38.6033 454824.9629 -24.2004 -26.2789 SMD 569200 -6.97591 -12.4354 0.725782 0 0 -361.215 PRESSURE: 569200 -11498.5 -197.107 -135.009 -197.107 -11616.9 168.234 -134.697 155.001 -13669.1 GPRESSURE: 569200 435.358 -246.595 -183.962 -164.904 487.212 -24.4697 -47.4036 -52.5337 -1421.98 PRESSAVG: 569200 629.646 -130.502 15.9411 -130.502 714.681 -83.4481 22.0464 -101.541 -1317.14 GPRESSAVG: 569200 624.021 -133.328 29.5375 -131.846 718.178 -77.8297 14.7442 -102.916 -1312.83 ENERGY: 569200 6396.5179 12392.5451 5024.2723 250.2326 -113220.2635 1036.9682 3.9268 0.0000 35157.5067 -52958.2941 308.0282 -88115.8008 -52769.7093 309.2343 -12261.4894 -166.4709 454371.9257 9.0639 9.7895 SMD 569300 -7.10271 -12.4447 0.762552 0 0 -374.336 PRESSURE: 569300 -11962.8 0.303 -248.052 0.302999 -11673.1 -244.226 -247.272 -257.906 -13835.8 GPRESSURE: 569300 263.013 -40.6057 -415.157 172.481 128.755 -331.415 -213.606 -370.986 -1532.01 PRESSAVG: 569300 537.363 -27.4089 -160.535 -27.4089 668.869 -82.7509 -161.887 -95.325 -1221.8 GPRESSAVG: 569300 548.091 -18.3307 -163.743 -19.1766 657.942 -103.51 -152.555 -81.3082 -1216.34 ENERGY: 569300 6387.3670 12245.7616 5015.2504 258.6503 -113207.5802 1012.7135 3.7152 0.0000 35360.6353 -52923.4868 309.8079 -88284.1221 -52735.2764 309.5387 -12490.5637 -380.0808 455313.7166 -5.1906 -3.4349 SMD 569400 -6.89031 -12.6221 1.02029 0 0 -464.219 PRESSURE: 569400 -12060.2 -121.023 -363.422 -121.023 -11306.2 -11.4912 -359.519 -34.7714 -12978.8 GPRESSURE: 569400 361.624 61.3414 -182.389 -88.7071 710.304 138.435 -207.328 69.4155 -940.346 PRESSAVG: 569400 537.532 -135.155 -4.78271 -135.155 742.463 -26.339 -2.57131 -45.3917 -1367.14 GPRESSAVG: 569400 534.189 -148.897 -4.53564 -118.212 750.504 -22.1583 -12.1314 -52.3305 -1366.63 ENERGY: 569400 6388.4955 12300.8781 5021.6225 253.3799 -113640.6302 1143.4737 6.8749 0.0000 35573.7458 -52952.1597 311.6750 -88525.9056 -52765.5638 309.9237 -12115.0438 43.8608 454043.9682 -29.0492 -27.3140 SMD 569500 -7.21716 -12.6514 1.36421 0 0 -584.045 PRESSURE: 569500 -11662.8 79.2049 -112.141 79.2049 -11484.1 -217.341 -115.542 -237.713 -13440.2 GPRESSURE: 569500 448.732 -0.489935 -126.284 223.5 576.71 -234.029 -129.795 -181.778 -1074.59 PRESSAVG: 569500 446.792 9.17016 -86.4052 9.17016 856.501 -60.5272 -88.6793 -82.5268 -1173.15 GPRESSAVG: 569500 445.986 10.5196 -96.6678 -9.68925 859.306 -61.1505 -84.007 -86.5221 -1179.81 ENERGY: 569500 6450.0886 12240.2514 4965.5882 231.3841 -113488.3502 1229.3595 7.8704 0.0000 35472.1396 -52891.6685 310.7848 -88363.8081 -52706.7574 309.9740 -12195.7190 -16.3835 454193.1265 43.3803 41.8269 SMD 569600 -6.93639 -12.6037 1.47185 0 0 -621.787 PRESSURE: 569600 -11933.4 265.16 -71.2311 265.16 -11462 -110.904 -72.0364 -125.231 -13306.5 GPRESSURE: 569600 537.852 -10.058 -16.393 99.9905 751.895 -104.092 66.3121 -141.025 -1117.1 PRESSAVG: 569600 508.206 -84.3834 -69.1394 -84.3834 754.041 -60.6997 -73.5104 -75.92 -1269.81 GPRESSAVG: 569600 505.146 -86.0253 -65.9532 -80.5357 751.752 -57.7214 -66.1885 -69.7542 -1268.65 ENERGY: 569600 6410.6767 12321.1373 5010.1728 238.1253 -113625.0901 1345.6417 5.6728 0.0000 35331.9832 -52961.6803 309.5569 -88293.6636 -52772.8395 310.6246 -12233.9713 57.5489 454250.7040 -2.5222 -3.9172 SMD 569700 -7.38349 -12.795 1.47759 0 0 -624.126 PRESSURE: 569700 -11510.2 228.074 208.763 228.074 -12094.5 -284.506 204.827 -282.884 -13494.5 GPRESSURE: 569700 695.573 -61.1713 139.661 -117.068 82.3918 -95.6702 226.382 -96.5148 -1362.15 PRESSAVG: 569700 520.869 -5.06377 29.0516 -5.06377 625.447 -167.256 23.9729 -171.919 -1264.93 GPRESSAVG: 569700 529.391 -1.17801 30.8668 -8.95612 616.891 -167.449 13.7671 -174.558 -1275.3 ENERGY: 569700 6390.6407 12280.5456 5030.6783 240.3940 -113354.6723 1182.4405 4.4002 0.0000 35288.9165 -52936.6564 309.1795 -88225.5730 -52749.8015 309.8866 -12366.3876 -194.7276 455058.0677 -39.5370 -43.0060 SMD 569800 -7.20212 -12.7721 1.36066 0 0 -583.853 PRESSURE: 569800 -11968.5 65.0951 -286.081 65.0951 -11433.9 -133.319 -285.225 -133.73 -13550.1 GPRESSURE: 569800 209.482 -37.7146 -64.4871 -134.808 752.938 53.575 1.53401 -10.7552 -1328.45 PRESSAVG: 569800 685.131 -82.1293 -63.4386 -82.1293 615.814 -46.6624 -61.8391 -49.5616 -1263.89 GPRESSAVG: 569800 677.404 -80.5488 -57.6641 -76.0953 615.351 -48.7044 -53.6999 -46.7917 -1255.48 ENERGY: 569800 6479.9545 12249.2366 4931.4105 238.0129 -113171.3054 1012.4764 5.1492 0.0000 35362.9375 -52892.1279 309.8281 -88255.0655 -52707.3839 310.3993 -12317.4952 -122.0111 453937.7417 12.3499 12.4263 SMD 569900 -7.03475 -12.5872 1.13864 0 0 -507.072 PRESSURE: 569900 -11936 -171.198 -92.2944 -171.198 -10986.8 -275.99 -91.9144 -274.4 -13104.5 GPRESSURE: 569900 390.591 119.351 57.7844 -127.64 881.491 -152.405 77.8689 -220.553 -1058.76 PRESSAVG: 569900 501.299 31.0146 72.1283 31.0146 733.617 -111.308 74.1611 -114.654 -1311.74 GPRESSAVG: 569900 503.135 42.3035 75.7913 24.3439 731.607 -106.508 65.53 -122.875 -1305.8 ENERGY: 569900 6297.5155 12408.4188 4954.9959 241.8636 -113421.9299 1172.5180 4.8316 0.0000 35426.4217 -52915.3646 310.3843 -88341.7863 -52721.6473 309.8309 -12009.1048 71.1063 454552.1552 -25.6091 -23.6857 SMDTITLE: TS CURRENT_POSITION FORCE SMD 570000 -7.33582 -12.6743 0.780891 0 0 -383.139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 570000 -11082.5 -268.095 -76.2006 -268.095 -10922.1 -372.711 -77.3907 -372.28 -12611.8 GPRESSURE: 570000 856.479 52.3403 -125.617 -50.3942 978.785 -246.588 -86.7656 -325.622 -639.534 PRESSAVG: 570000 489.405 -211.098 38.8268 -211.098 689.602 -50.3213 39.1069 -50.1093 -1218.58 GPRESSAVG: 570000 491.042 -206.665 25.746 -206.962 703.508 -62.259 36.5001 -55.9347 -1223.01 TIMING: 570000 CPU: 13003.3, 0.0227433/step Wall: 13003.3, 0.0227433/step, 34.3044 hours remaining, 176.097656 MB of memory 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 6374.0259 12144.2381 5005.9319 258.3105 -113361.5053 1157.4878 4.0353 0.0000 35403.5636 -53013.9124 310.1840 -88417.4760 -52820.8264 310.2173 -11538.8068 398.5765 454868.0624 -13.1925 -9.4856 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 -6.98064 -12.5024 0.97629 0 0 -451.367 PRESSURE: 570100 -11596.2 -382 207.208 -382 -11451.7 -206.502 204.402 -207.277 -14209.5 GPRESSURE: 570100 333.886 -234.897 163.407 -218.615 476.65 9.2121 98.0738 -61.8536 -1754.89 PRESSAVG: 570100 557.249 -168.167 -25.841 -168.167 755.751 -53.9272 -25.0145 -54.7444 -1310.05 GPRESSAVG: 570100 555.533 -167.398 -22.0593 -170.486 746.115 -35.0831 -21.5117 -57.2209 -1297.97 ENERGY: 570100 6401.0139 12365.5147 4960.5980 234.0744 -113379.0985 1100.3320 5.0185 0.0000 35304.7619 -53007.7851 309.3184 -88312.5470 -52826.7014 309.5163 -12419.1138 -314.7830 454463.0524 0.9843 1.2265 SMD 570200 -7.69116 -12.3748 0.81135 0 0 -394.415 PRESSURE: 570200 -11362.7 -89.8087 -120.23 -89.8087 -11179.8 -95.5121 -125.924 -93.8353 -12972.4 GPRESSURE: 570200 1099.02 -54.7132 -168.178 -57.7663 1203 123.824 -236.095 288.763 -627.205 PRESSAVG: 570200 594.828 -139.664 5.8161 -139.664 657.459 -9.27611 3.59397 -6.08709 -1233.63 GPRESSAVG: 570200 604.774 -145.164 10.7277 -138.997 658.962 -22.7068 4.06877 -1.28757 -1243.64 ENERGY: 570200 6359.3345 12270.3987 5001.7097 241.0291 -113689.1326 1424.1274 5.4771 0.0000 35397.4613 -52989.5949 310.1305 -88387.0561 -52800.2811 310.2711 -11838.3173 558.2731 453376.9136 6.2185 6.7000 SMD 570300 -7.45132 -13.0175 0.898043 0 0 -424.879 PRESSURE: 570300 -11623.1 -513.201 -234.36 -513.201 -11603.4 -198.896 -237.717 -201.061 -14050.7 GPRESSURE: 570300 803.402 -332.007 -85.0193 -109.178 824.336 50.867 -114.097 -138.969 -1796.69 PRESSAVG: 570300 631.109 -91.6584 -57.6661 -91.6584 714.953 -16.6334 -64.1299 -18.9104 -1344.11 GPRESSAVG: 570300 615.281 -102.152 -69.8077 -88.657 721.041 -14.8698 -62.9331 -22.1061 -1345.52 ENERGY: 570300 6433.5587 12180.1885 4995.5833 254.0221 -113513.5842 1234.6085 4.8687 0.0000 35367.4331 -53043.3212 309.8675 -88410.7543 -52855.3548 309.9758 -12425.7244 -56.3184 454799.0187 0.6499 -3.0642 SMD 570400 -7.37259 -13.0408 1.36815 0 0 -588.54 PRESSURE: 570400 -11872 -251.63 62.2941 -251.63 -12006.2 -149.485 71.4102 -154.855 -13885.6 GPRESSURE: 570400 407.978 -141.991 41.8295 33.3146 421.443 99.755 78.6283 -89.931 -1584.34 PRESSAVG: 570400 767.458 -99.3063 28.1518 -99.3063 684.47 30.7112 27.9569 27.8771 -1373.24 GPRESSAVG: 570400 767.544 -91.8117 39.8776 -97.6054 683.48 27.5794 27.5605 32.8585 -1372.51 ENERGY: 570400 6395.4529 12356.5705 4993.8043 242.8063 -113332.2166 1091.0686 4.3647 0.0000 35200.5925 -53047.5568 308.4057 -88248.1494 -52861.4262 309.2624 -12587.9233 -251.6382 454812.4057 26.2290 26.1719 SMD 570500 -7.6479 -12.9376 1.14923 0 0 -512.835 PRESSURE: 570500 -11217.9 115.247 294.336 115.247 -11262.9 -136.25 299.183 -141.471 -13007.7 GPRESSURE: 570500 974.129 174.304 144.949 30.5664 955.173 -46.2637 144.8 3.08891 -802.507 PRESSAVG: 570500 637.827 5.01276 53.5542 5.01276 693.895 -97.3938 63.9035 -102.056 -1253.52 GPRESSAVG: 570500 640.336 1.35055 48.856 0.851887 685.097 -89.9337 72.8465 -98.1126 -1251.44 ENERGY: 570500 6396.1538 12235.3224 5079.0772 258.4364 -113236.1248 1154.4033 4.3834 0.0000 34998.2333 -53110.1151 306.6328 -88108.3484 -52929.4727 308.8936 -11829.5128 375.5986 455849.7561 26.0675 24.6643 SMD 570600 -7.52845 -12.8696 1.17583 0 0 -522.424 PRESSURE: 570600 -11630.3 120.801 -8.79397 120.801 -12473.2 75.7443 -14.6699 74.0523 -13903.2 GPRESSURE: 570600 431.225 235.491 149.742 -145.391 6.08348 133.685 36.6057 71.8879 -1537.98 PRESSAVG: 570600 599.334 21.2855 -5.60655 21.2855 571.266 -50.743 -5.30435 -57.3789 -1221.75 GPRESSAVG: 570600 597.928 21.6234 -3.07672 22.5419 573.34 -55.1404 -16.3944 -59.5807 -1222.17 ENERGY: 570600 6512.8875 12225.0861 4974.7008 229.1723 -113325.9806 1088.4032 4.0571 0.0000 35214.8630 -53076.8106 308.5307 -88291.6736 -52894.0558 308.9977 -12668.9053 -366.8897 455077.2940 -17.0508 -16.9684 SMD 570700 -7.60525 -12.802 0.859243 0 0 -412.79 PRESSURE: 570700 -11118.5 128.521 -122.297 128.521 -11449.4 116.612 -141.877 116.005 -13357.9 GPRESSURE: 570700 966.777 -58.1205 -6.96653 -7.57123 1017.99 226.125 -244.435 100.731 -1127.26 PRESSAVG: 570700 599.946 -53.0944 51.9907 -53.0944 605.707 31.617 39.4822 29.7785 -1156.63 GPRESSAVG: 570700 601.044 -53.165 54.2767 -51.1534 605.006 34.1166 42.092 24.4103 -1159.52 ENERGY: 570700 6332.2303 12304.9259 4990.2682 233.6716 -113662.6188 1297.8731 5.6945 0.0000 35386.4563 -53111.4990 310.0341 -88497.9554 -52922.2590 309.9417 -11975.2543 285.8354 453733.7308 16.3409 15.5097 SMD 570800 -7.71649 -12.6649 1.05555 0 0 -481.334 PRESSURE: 570800 -11629.9 122.588 -86.2525 122.588 -11647.6 -313.071 -98.4804 -308.181 -13780.8 GPRESSURE: 570800 223.158 -51.6622 -123.333 147.396 522.727 -15.9822 8.6186 -243.009 -1766.52 PRESSAVG: 570800 622.471 -16.0492 -12.1878 -16.0492 728.748 -46.9976 -28.1467 -42.6552 -1227.39 GPRESSAVG: 570800 620.026 -18.1279 -12.7095 -5.12795 728.742 -42.1086 -31.5073 -33.456 -1226.81 ENERGY: 570800 6444.0692 12216.0375 4972.8586 246.2201 -113239.4730 978.0528 5.4672 0.0000 35202.3746 -53174.3929 308.4213 -88376.7676 -52983.2731 309.0276 -12352.7896 -340.2114 455417.6021 41.2754 40.6519 SMD 570900 -7.49426 -12.8831 1.01793 0 0 -468.612 PRESSURE: 570900 -11410.9 -56.3157 -276.951 -56.3157 -11566.8 58.0246 -287.602 61.9027 -14060.3 GPRESSURE: 570900 470.956 -1.70973 -364.541 36.0059 482.743 210.695 -318.806 111.861 -1894.03 PRESSAVG: 570900 572.576 -75.1791 -77.0115 -75.1791 613.853 20.2961 -86.8763 21.4689 -1259.14 GPRESSAVG: 570900 567.803 -72.019 -89.6816 -89.2818 615.55 19.3668 -83.4189 21.3517 -1261.07 ENERGY: 570900 6420.0386 12388.3839 4956.3441 249.6293 -113658.4353 1104.0620 6.5121 0.0000 35305.1944 -53228.2709 309.3222 -88533.4652 -53039.3456 309.4865 -12345.9819 -313.4444 455571.5928 -24.2352 -25.9074 SMD 571000 -7.48011 -12.9721 0.905383 0 0 -429.861 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 571000 -11489.3 -396.261 233.528 -396.261 -11260.7 -224.89 224.489 -230.412 -13347 GPRESSURE: 571000 714.751 -92.4972 131.838 -158.086 975.886 -74.4315 137.2 -423.555 -1146.54 PRESSAVG: 571000 585.578 -37.9654 -43.1952 -37.9654 736.27 17.3289 -50.3824 13.2264 -1279.16 GPRESSAVG: 571000 594.261 -28.6666 -35.1575 -41.4384 737.036 6.85687 -41.333 -1.31883 -1277.74 TIMING: 571000 CPU: 13026.1, 0.0228107/step Wall: 13026.1, 0.0228107/step, 34.3998 hours remaining, 176.097656 MB of memory 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 6380.9405 12185.9354 5031.0978 254.1717 -113501.8785 1173.8736 5.4038 0.0000 35454.3515 -53016.1042 310.6290 -88470.4557 -52829.4987 309.6707 -12032.3699 181.3651 454813.1136 14.2292 17.8533 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 -7.37091 -12.7804 0.68619 0 0 -354.061 PRESSURE: 571100 -11390.4 -410.831 -166.472 -410.831 -10907.4 -132.325 -169.363 -138.004 -13138.1 GPRESSURE: 571100 717.777 -369.181 -57.3424 -401.422 1133.93 -118.601 -102.175 -29.1039 -871.093 PRESSAVG: 571100 588.687 -49.8632 -58.7755 -49.8632 584.764 -34.6883 -61.3862 -40.0434 -1262.29 GPRESSAVG: 571100 590.481 -58.7621 -60.6079 -48.6288 576.422 -26.1917 -69.5239 -30.379 -1257.97 ENERGY: 571100 6396.1959 12405.6424 5051.5218 241.8529 -113496.7600 1192.4969 5.3855 0.0000 35215.3993 -52988.2652 308.5354 -88203.6645 -52805.7586 310.5377 -11811.9876 326.8729 454510.6686 -29.6139 -30.3558 SMD 571200 -7.30415 -12.8328 0.718809 0 0 -365.741 PRESSURE: 571200 -11719.1 -81.7679 -59.1538 -81.7679 -12128.9 -200.967 -54.7475 -195.689 -14095.1 GPRESSURE: 571200 267.23 -192.921 106.488 -193.656 181.69 -24.2302 -54.0377 -45.0353 -1780.43 PRESSAVG: 571200 525.274 32.4997 -97.4234 32.4997 689.517 -37.0648 -98.4149 -38.0629 -1164.24 GPRESSAVG: 571200 526.645 26.5065 -99.1526 28.6122 705.198 -39.7756 -85.349 -27.9302 -1172.95 ENERGY: 571200 6472.3780 12451.2136 4993.2814 254.0290 -113453.0807 1122.1497 4.4439 0.0000 35248.3166 -52907.2685 308.8238 -88155.5851 -52727.5875 310.0145 -12647.7220 -443.8380 455321.9149 16.8500 19.6299 SMD 571300 -7.42738 -12.7084 1.06793 0 0 -487.372 PRESSURE: 571300 -11313 -199.14 -3.03388 -199.14 -11271.2 -227.632 0.37692 -223.813 -13350.1 GPRESSURE: 571300 692.157 -355.319 -27.0507 -182.035 869.781 -135.481 133.928 -189.844 -891.884 PRESSAVG: 571300 628.853 -73.0676 -88.554 -73.0676 623.653 -121.184 -85.472 -116.156 -1242.85 GPRESSAVG: 571300 621.427 -69.1442 -86.2595 -60.7298 623.838 -118.756 -100.073 -128.981 -1240.61 ENERGY: 571300 6464.5008 12315.0649 4989.3671 257.0094 -113299.5907 1192.1206 4.5181 0.0000 35219.5800 -52857.4297 308.5721 -88077.0097 -52676.3084 310.4717 -11978.1265 223.3515 456273.3574 3.2196 1.5504 SMD 571400 -7.39876 -12.6815 1.13079 0 0 -509.556 PRESSURE: 571400 -11832.7 -284.417 95.4514 -284.417 -11794.4 -52.3915 95.5249 -51.4754 -13411.6 GPRESSURE: 571400 148.381 -264.594 10.2665 -251.128 487.865 -114.865 33.0844 22.1888 -1233.79 PRESSAVG: 571400 719.991 -88.7987 23.3977 -88.7987 496.44 -114.444 25.0682 -110.093 -1230.48 GPRESSAVG: 571400 718.023 -93.8628 29.5738 -90.2071 494.299 -114.585 25.5616 -93.4178 -1222.49 ENERGY: 571400 6411.6526 12304.2516 4981.4303 246.6122 -113384.0894 1067.9521 1.5238 0.0000 35483.4606 -52887.2061 310.8840 -88370.6667 -52701.7782 310.1757 -12346.2505 -199.1800 455945.7687 -4.6833 -3.3890 SMD 571500 -7.73239 -12.6989 0.914379 0 0 -434.723 PRESSURE: 571500 -11596.5 -206.915 65.0689 -206.915 -11514.4 -260.348 66.2241 -264.301 -13525.4 GPRESSURE: 571500 773.81 -343.662 113.496 -76.7832 972.646 -185.526 22.3537 -102.526 -1451.5 PRESSAVG: 571500 671.979 -166.873 -74.6919 -166.873 647.223 -98.5753 -74.1012 -102.954 -1235.99 GPRESSAVG: 571500 675.687 -152.323 -74.7504 -173.739 653.654 -97.9465 -76.5968 -112.495 -1242.51 ENERGY: 571500 6561.2549 12433.2566 5030.5439 246.4897 -113733.9720 1358.9342 1.9958 0.0000 35244.4116 -52857.0853 308.7896 -88101.4969 -52682.9521 310.3379 -12212.1082 98.3201 454953.3276 27.7360 28.9424 SMD 571600 -7.58036 -12.7714 0.707103 0 0 -363.064 PRESSURE: 571600 -12241.2 -322.638 -567.465 -322.638 -11744.6 -93.8119 -559.309 -96.132 -13457.8 GPRESSURE: 571600 165.188 -158.757 -239.976 -83.4213 539.108 255.044 -126.927 67.3427 -1273.98 PRESSAVG: 571600 613.89 -168.63 -136.047 -168.63 527.401 -61.1055 -130.389 -63.8178 -1150.67 GPRESSAVG: 571600 608.842 -182.736 -141.472 -166.325 526.106 -67.9798 -129.44 -61.1058 -1151.08 ENERGY: 571600 6474.5905 12403.0410 4981.3466 236.9684 -113571.5892 1236.1403 4.6092 0.0000 35240.4410 -52994.4522 308.7548 -88234.8932 -52806.0005 310.2026 -12481.2191 -189.8947 454879.2012 -3.1254 -5.3786 SMD 571700 -7.41944 -12.7802 0.717526 0 0 -367.032 PRESSURE: 571700 -11847.9 -226.155 -218.278 -226.155 -11665.9 -154.732 -215.384 -162.48 -13784.1 GPRESSURE: 571700 526.932 -159.432 -129.873 -69.6888 508.12 98.7867 -59.1673 -232.093 -1250.04 PRESSAVG: 571700 653.134 -142.6 -46.8381 -142.6 490.39 -69.563 -40.6406 -73.7444 -1144.07 GPRESSAVG: 571700 659.419 -142.582 -52.2661 -143.523 486.444 -66.6835 -39.4004 -81.7574 -1137.32 ENERGY: 571700 6411.1475 12425.6660 5030.4366 273.1022 -113503.7221 1096.5158 2.6476 0.0000 35200.4828 -53063.7235 308.4047 -88264.2063 -52872.6050 309.9840 -12432.6512 -71.6624 455329.1601 -0.1804 2.8489 SMD 571800 -7.23651 -12.6552 1.25003 0 0 -552.368 PRESSURE: 571800 -10960.8 -320.533 -214.503 -320.533 -11683.8 16.9987 -213.607 10.7464 -12755.3 GPRESSURE: 571800 1207.54 -216.456 -66.9327 -195.347 951.641 82.3109 -59.5712 137.314 -583.841 PRESSAVG: 571800 576.945 -91.8579 -18.7934 -91.8579 425.395 -17.7434 -14.8677 -23.8422 -1059.13 GPRESSAVG: 571800 580.266 -83.7974 -3.39429 -88.2777 425.686 -21.8388 -15.9608 -14.5889 -1067.33 ENERGY: 571800 6355.9434 12278.0153 5037.5447 270.9498 -114009.5696 1564.9755 3.6250 0.0000 35373.0872 -53125.4286 309.9170 -88498.5159 -52942.0671 309.3175 -11799.9604 525.1149 455604.2107 -18.9302 -20.4588 SMD 571900 -7.32071 -12.859 1.13602 0 0 -513.111 PRESSURE: 571900 -11419.5 -122.583 -192.968 -122.583 -11569.8 31.2331 -186.403 24.1281 -13501.8 GPRESSURE: 571900 563.147 63.0979 -89.9587 -53.228 774.257 141.732 -179.319 299.677 -1326.4 PRESSAVG: 571900 719.061 -56.3383 -94.2073 -56.3383 548.758 64.9777 -90.6566 57.5894 -1223.42 GPRESSAVG: 571900 715.554 -58.5306 -101.166 -63.2212 550.272 77.7031 -100.396 50.4125 -1227.33 ENERGY: 571900 6316.0282 12288.4614 5006.3553 245.4157 -113541.2275 1221.0119 4.6658 0.0000 35319.3826 -53139.9066 309.4465 -88459.2892 -52948.9114 309.2987 -12163.7181 3.6675 454697.6040 14.8012 12.8323 SMD 572000 -7.63682 -12.8858 1.02179 0 0 -473.776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 572000 -11399.9 -354.977 -396.546 -354.977 -11785.3 269.383 -390.524 263.493 -13562.1 GPRESSURE: 572000 816.815 -81.3307 -259.218 -67.8288 503.494 556.393 -222.811 128.061 -1303.4 PRESSAVG: 572000 664.295 -24.7734 13.6459 -24.7734 610.472 73.4851 22.0644 66.0184 -1245.74 GPRESSAVG: 572000 664.446 -24.7741 9.14741 -20.2723 609.935 62.8469 31.062 74.7708 -1237.77 TIMING: 572000 CPU: 13048.9, 0.0228241/step Wall: 13048.9, 0.0228241/step, 34.4136 hours remaining, 176.097656 MB of memory 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 6385.5552 12449.2232 5029.1907 246.7588 -113902.0441 1425.9636 4.1951 0.0000 35251.6393 -53109.5184 308.8529 -88361.1576 -52920.9244 309.1674 -12249.1089 5.6356 454431.0260 9.6762 12.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 572000 SMD 572100 -6.91959 -12.8789 1.21623 0 0 -541.667 PRESSURE: 572100 -11202.4 -160.759 -347.153 -160.759 -11744 3.09902 -338.362 -19.496 -13740.3 GPRESSURE: 572100 777.748 -15.1231 -344.833 137.716 458.586 142.472 -195.628 121.406 -1558.04 PRESSAVG: 572100 708.179 -95.2479 -72.0809 -95.2479 580.683 91.8057 -69.725 81.4533 -1218.68 GPRESSAVG: 572100 706.484 -96.5573 -78.7861 -97.3615 582.71 99.9257 -66.1069 69.2021 -1226.26 ENERGY: 572100 6467.8888 12239.2659 5092.0068 246.6632 -113575.6999 1163.6031 2.8929 0.0000 35234.6113 -53128.7680 308.7038 -88363.3792 -52941.4027 309.8049 -12228.8764 -107.2352 455667.7590 23.3950 20.9784 SMD 572200 -7.19225 -12.4641 1.38384 0 0 -600.242 PRESSURE: 572200 -11596.6 94.0009 -749.787 94.0009 -11912.1 -178.033 -744.379 -180.448 -13626.3 GPRESSURE: 572200 452.099 210.211 -504.241 69.1606 426.724 -50.9554 -435.471 -33.9031 -1269.32 PRESSAVG: 572200 627.606 20.4495 -88.7409 20.4495 594.949 -51.1387 -85.5447 -60.5129 -1172.09 GPRESSAVG: 572200 630.116 17.2398 -78.3753 20.0318 590.818 -65.0792 -78.058 -60.8767 -1166.02 ENERGY: 572200 6467.5057 12352.5824 5039.4882 237.7648 -113664.9854 1328.7854 2.1378 0.0000 35032.5211 -53204.2001 306.9332 -88236.7211 -53011.1263 308.6633 -12378.3492 -130.1651 456310.2318 16.8204 18.3034 LDB: ============= START OF LOAD BALANCING ============== 13062.1 LDB: ============== END OF LOAD BALANCING =============== 13062.1 SMD 572300 -6.89316 -12.2617 1.32717 0 0 -580.902 PRESSURE: 572300 -12032.4 -87.317 -266.889 -87.317 -12179.1 67.562 -255.934 68.5875 -13100.4 GPRESSURE: 572300 342.139 -19.7562 -208.462 -68.8582 305.635 65.4189 -240.611 166.808 -896.614 PRESSAVG: 572300 635.493 77.3146 -146.898 77.3146 448.213 -5.57091 -137.667 -7.99268 -1038.9 GPRESSAVG: 572300 636.642 86.3076 -143.485 76.1717 450.784 7.93901 -155.963 -18.7663 -1040.03 ENERGY: 572300 6438.2611 12391.4690 5034.8625 244.9292 -113922.5903 1383.9575 2.3638 0.0000 35211.5962 -53215.1512 308.5021 -88426.7474 -53030.5349 308.9972 -12437.3334 -82.9464 455129.4687 14.9345 15.7987 LDB: ============= START OF LOAD BALANCING ============== 13064.4 LDB: TIME 13064.4 LOAD: AVG 1.56763 MAX 1.6117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28901 LDB: TIME 13064.4 LOAD: AVG 1.56763 MAX 1.6117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28901 LDB: ============== END OF LOAD BALANCING =============== 13064.4 SMD 572400 -6.88494 -12.6117 1.0654 0 0 -490.312 PRESSURE: 572400 -11441.3 185.833 -74.9857 185.833 -12039.9 118.037 -54.2945 113.131 -13696.5 GPRESSURE: 572400 911.97 -45.7696 89.6188 52.527 572.093 182.395 -251.425 117.292 -1437.7 PRESSAVG: 572400 611.623 74.796 -164.555 74.796 601.681 -104.568 -151.33 -100.562 -1156.98 GPRESSAVG: 572400 605.305 64.7536 -162.58 81.1956 601.837 -104.908 -154.623 -85.7087 -1152.34 ENERGY: 572400 6415.8576 12338.9175 5003.7053 254.5544 -113882.4312 1292.8321 3.0334 0.0000 35347.8307 -53225.7002 309.6957 -88573.5308 -53040.7019 309.3783 -12392.5557 15.4548 455276.8774 18.7740 18.2688 SMD 572500 -6.82737 -12.4272 0.879499 0 0 -426.08 PRESSURE: 572500 -11645.7 158.052 -424.431 158.052 -11881.6 70.3589 -421.959 67.5451 -13437.3 GPRESSURE: 572500 622.067 -28.787 -158.258 6.51114 465.428 15.0143 -307.63 14.395 -1403 PRESSAVG: 572500 566.617 -6.59075 -76.8154 -6.59075 636.329 -100.624 -64.3429 -105.792 -1192.67 GPRESSAVG: 572500 568.997 -11.1878 -90.0898 -20.4158 634.578 -108.208 -58.5589 -104.964 -1200.56 ENERGY: 572500 6420.1711 12358.7037 5033.7444 238.5074 -113669.4780 1184.4403 2.9553 0.0000 35307.2264 -53123.7293 309.3400 -88430.9557 -52941.0981 309.0525 -12321.5092 -105.1678 455726.8670 3.4262 1.0055 SMD 572600 -6.9258 -12.3771 1.19761 0 0 -536.936 PRESSURE: 572600 -11573.7 -176.857 139.611 -176.857 -11410.7 117.632 145.016 121.583 -12678.2 GPRESSURE: 572600 957.129 -150.123 155.931 -124.456 903.349 117.274 57.7456 -54.5686 -725.781 PRESSAVG: 572600 640.2 -35.2215 3.40524 -35.2215 426.809 -88.53 9.15996 -90.174 -1129.99 GPRESSAVG: 572600 648.113 -31.5778 -0.0119918 -30.0683 422.783 -80.6297 14.6265 -106.444 -1128.13 ENERGY: 572600 6376.6111 12242.4290 5091.6582 250.7324 -113923.6489 1386.0761 3.6980 0.0000 35457.1880 -53115.2562 310.6538 -88572.4441 -52931.0536 309.5640 -11887.5541 378.2324 455363.0583 -20.9921 -19.0769 SMD 572700 -6.79588 -12.4132 0.961965 0 0 -455.423 PRESSURE: 572700 -12061 74.2149 -93.4042 74.2149 -12461.6 -4.66794 -77.4832 -9.51706 -13687.7 GPRESSURE: 572700 123.726 -16.7808 -63.69 -239.576 -256.588 -114.551 41.0207 -57.2483 -1847.68 PRESSAVG: 572700 647.045 14.4937 32.6516 14.4937 482.476 -25.8673 43.5026 -28.2147 -1123.33 GPRESSAVG: 572700 639.719 22.7952 35.3185 21.007 486.566 -36.3579 49.4156 -4.38566 -1124.6 ENERGY: 572700 6406.9082 12290.0491 5093.8930 242.9598 -113644.2801 1103.7756 4.1176 0.0000 35444.7686 -53057.8082 310.5450 -88502.5768 -52867.0328 310.0136 -12736.7694 -660.1806 455648.6281 2.0628 0.5606 SMD 572800 -6.87552 -12.6138 0.721962 0 0 -372.394 PRESSURE: 572800 -11349.6 287.744 165.004 287.744 -12043.4 -305.703 183.962 -320.397 -12896.3 GPRESSURE: 572800 878.458 233.191 115.982 50.2027 211.659 -227.352 30.5012 -238.963 -878.64 PRESSAVG: 572800 700.732 -38.0522 16.0132 -38.0522 395.499 19.882 30.1893 13.8341 -1067.17 GPRESSAVG: 572800 695.646 -46.7271 16.1806 -41.7048 393.786 33.7785 21.5771 16.2129 -1060.46 ENERGY: 572800 6382.2849 12233.6674 5001.7354 253.0139 -113573.0103 1188.8843 5.4915 0.0000 35473.3242 -53034.6088 310.7952 -88507.9330 -52852.0993 309.8086 -12096.4429 70.4922 455062.9346 9.6878 9.6565 SMD 572900 -6.92912 -12.4933 0.868797 0 0 -423.751 PRESSURE: 572900 -11778.9 -62.5316 -283.342 -62.5316 -11801.2 -284.62 -270.664 -298.573 -13411.8 GPRESSURE: 572900 452.156 -242.181 -139.727 -214.614 386.338 -179.06 -116.497 -193.636 -1325.05 PRESSAVG: 572900 517.605 -42.3492 -25.2775 -42.3492 452.874 -77.8747 -8.6631 -93.7999 -1038.59 GPRESSAVG: 572900 515.221 -33.4129 -19.4829 -39.1661 463.953 -86.2218 6.07775 -94.3979 -1044.45 ENERGY: 572900 6437.1541 12272.7952 4993.3370 259.9916 -113346.3188 1183.1643 5.3758 0.0000 35213.7802 -52980.7207 308.5212 -88194.5008 -52799.3138 309.7546 -12330.6495 -162.1848 456523.4886 -22.7040 -21.7584 SMD 573000 -6.9377 -12.4758 0.689584 0 0 -361.841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 573000 -12101.1 -143.522 -131.826 -143.522 -11456.2 44.9971 -115.481 23.6024 -13362.3 GPRESSURE: 573000 256.887 -234.83 -19.6221 -269.413 500.041 -149.599 -62.1255 -24.163 -1226.68 PRESSAVG: 573000 594.753 -59.2989 11.3485 -59.2989 647.997 -27.3212 26.6823 -43.8765 -1153.34 GPRESSAVG: 573000 595.901 -59.1932 17.3514 -59.4268 645.508 -38.9961 15.3092 -46.5877 -1148.24 TIMING: 573000 CPU: 13071.7, 0.0227731/step Wall: 13071.7, 0.0227731/step, 34.3305 hours remaining, 176.097656 MB of memory 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 6437.8883 12246.4067 5048.8971 261.3112 -113528.7892 1139.7607 4.5389 0.0000 35443.6146 -52946.3717 310.5349 -88389.9864 -52755.9233 309.7663 -12306.5148 -156.5841 456062.1585 29.8043 31.0581 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 -6.8944 -12.4724 0.677947 0 0 -358.146 PRESSURE: 573100 -11872.7 172.026 -655.552 172.026 -12241.8 -43.4516 -640.472 -56.6414 -13460.3 GPRESSURE: 573100 340.905 -184.592 -404.339 43.6828 -129.586 -24.3705 -234.111 -52.4521 -1501.43 PRESSAVG: 573100 496.991 3.20949 13.6366 3.20949 502.217 25.6337 28.6005 9.50949 -965.979 GPRESSAVG: 573100 506.184 -0.794011 17.5785 1.95199 494.162 33.1269 24.809 5.57943 -967.547 ENERGY: 573100 6410.9481 12405.1515 5074.2569 252.8105 -113140.9432 957.1688 4.2192 0.0000 35173.8432 -52862.5451 308.1713 -88036.3883 -52679.3185 310.1355 -12524.9485 -430.0374 456474.3229 11.0764 10.9327 SMD 573200 -7.1351 -12.576 0.263488 0 0 -214.512 PRESSURE: 573200 -11634.3 46.8541 -121.901 46.8541 -11353.9 -129.736 -108.786 -146.979 -13093.3 GPRESSURE: 573200 565.545 40.9655 -55.4322 166.039 893.994 -103.986 176.335 32.843 -1001.02 PRESSAVG: 573200 561.781 39.9813 13.1835 39.9813 473.468 15.6081 28.773 1.31412 -1050.66 GPRESSAVG: 573200 559.208 45.8467 -0.61517 43.1898 477.265 22.902 31.3304 2.60206 -1057.63 ENERGY: 573200 6401.4031 12351.7100 5061.0568 246.4444 -113459.6504 1217.6912 6.2384 0.0000 35228.7032 -52946.4033 308.6520 -88175.1065 -52753.2355 309.3175 -12027.1701 152.8384 455333.4052 -5.1376 -7.0523 SMD 573300 -6.94853 -12.5447 0.711551 0 0 -370.514 PRESSURE: 573300 -11922.9 -53.6844 -123.388 -53.6844 -11493.9 206.381 -113.831 189.324 -12953 GPRESSURE: 573300 323.943 110.784 -41.518 223.019 758.576 325.815 71.5132 351.777 -1037.79 PRESSAVG: 573300 567.093 44.2469 -30.4578 44.2469 556.576 60.0573 -16.5093 41.7261 -1216 GPRESSAVG: 573300 564.412 43.9797 -27.3942 38.7418 556.912 52.3502 -19.9289 31.9615 -1204.73 ENERGY: 573300 6343.1680 12283.0559 5081.4224 244.7306 -113723.8337 1306.3965 4.6099 0.0000 35442.5805 -53017.8700 310.5258 -88460.4504 -52836.4293 309.5140 -12123.2803 14.9104 455935.0032 -30.7779 -27.8030 SMD 573400 -6.95488 -12.7121 0.817018 0 0 -407.5 PRESSURE: 573400 -11269.9 -219.276 -511.497 -219.276 -11500.4 -345.106 -497.049 -370.986 -12806.5 GPRESSURE: 573400 717.658 -136.546 -208.344 -70.3807 727.293 72.9788 -300.699 -113.432 -1032.7 PRESSAVG: 573400 471.101 -35.8673 -15.768 -35.8673 506.968 78.9505 -3.05234 57.1534 -1037.12 GPRESSAVG: 573400 472.005 -39.6208 -22.4374 -25.8961 500.869 79.6499 7.54189 67.6501 -1042.02 ENERGY: 573400 6390.5043 12236.2354 5098.2367 233.1579 -113795.9502 1362.5459 5.9720 0.0000 35405.2077 -53064.0904 310.1984 -88469.2981 -52878.0342 309.5579 -11858.9576 137.4188 456098.1672 -19.6827 -23.0484 SMD 573500 -6.95559 -12.7357 0.819073 0 0 -408.562 PRESSURE: 573500 -11720.5 78.294 -198.114 78.294 -11680.4 -267.581 -183.922 -299.224 -13349.7 GPRESSURE: 573500 744.891 -142.821 -45.5525 -74.5549 543.976 160.071 13.2094 -109.743 -1025.12 PRESSAVG: 573500 575.758 11.8039 -94.1043 11.8039 595.533 -24.295 -82.348 -51.8603 -1120.15 GPRESSAVG: 573500 581.699 -1.06139 -77.5368 10.102 595.197 -21.089 -98.6636 -41.0317 -1124.48 ENERGY: 573500 6385.8275 12313.5770 4992.1874 238.8633 -113796.3508 1415.2634 5.4795 0.0000 35375.9608 -53069.1919 309.9422 -88445.1527 -52880.1607 309.4837 -12250.2300 87.9145 456046.3033 17.0480 17.4724 SMD 573600 -6.87825 -12.6732 1.08576 0 0 -501.556 PRESSURE: 573600 -11661.6 -221.099 191.085 -221.099 -11301 -143.041 206.738 -162.478 -13209.8 GPRESSURE: 573600 470.815 -136.392 203.819 -71.3048 499.167 -71.8846 300.059 -263.589 -918.982 PRESSAVG: 573600 549.38 34.9457 34.3655 34.9457 592.698 -64.2744 49.4039 -90.6129 -1107.96 GPRESSAVG: 573600 548.751 43.2413 21.3617 20.5407 598.984 -68.5068 56.2774 -102.111 -1098.91 ENERGY: 573600 6443.2729 12337.2464 5015.6454 262.6038 -113332.8490 1015.8708 4.1677 0.0000 35183.1981 -53070.8439 308.2533 -88254.0420 -52882.2311 308.8627 -12057.4592 17.0003 455652.6965 11.3742 16.2736 SMD 573700 -6.87526 -12.7854 1.03229 0 0 -483.327 PRESSURE: 573700 -11896.4 -483.243 3.08168 -483.243 -11751.4 129.721 21.4251 102.137 -13153.1 GPRESSURE: 573700 294.978 -210.679 179.494 -66.3129 563.509 132.161 202.564 -53.2982 -1142.38 PRESSAVG: 573700 572.052 -64.382 -45.5144 -64.382 504.568 -111.896 -27.4082 -137.64 -1111.13 GPRESSAVG: 573700 576.162 -60.2329 -53.7591 -54.4689 509.318 -104.337 -30.4764 -146.216 -1119.09 ENERGY: 573700 6354.6549 12236.3640 4993.6178 245.3722 -113618.5681 1343.1272 5.5960 0.0000 35335.7623 -53104.0737 309.5900 -88439.8359 -52921.6967 308.9275 -12266.9798 -94.6317 455409.9622 -11.5031 -11.2031 SMD 573800 -6.8049 -12.6633 1.00936 0 0 -475.709 PRESSURE: 573800 -11600.2 -459.839 213.133 -459.839 -11614.8 334.406 223.636 316.89 -13235.2 GPRESSURE: 573800 636.112 -163.089 163.361 -319.963 857.156 202.902 235.872 287.48 -1247.94 PRESSAVG: 573800 510.454 -97.0793 -1.50595 -97.0793 747.771 15.2682 6.72005 -3.22646 -1206.48 GPRESSAVG: 573800 505.414 -100.169 7.68386 -95.7607 747.915 15.301 15.7023 3.59896 -1197.2 ENERGY: 573800 6517.0683 12294.3122 5068.5840 244.1465 -113520.9918 1183.9590 5.3045 0.0000 35239.0230 -52968.5943 308.7424 -88207.6173 -52787.1764 309.3888 -12150.0829 81.7768 455698.6149 17.2486 18.7098 SMD 573900 -6.63222 -12.5149 1.26639 0 0 -565.346 PRESSURE: 573900 -11600.8 -208.636 107.597 -208.636 -11810.8 296.178 116.531 292.168 -13098.2 GPRESSURE: 573900 662.776 -171.315 62.7939 -80.798 496.257 454.339 99.9742 401.684 -1139.42 PRESSAVG: 573900 513.01 -91.7267 -49.3594 -91.7267 621.514 100.8 -42.4474 93.4511 -1157.81 GPRESSAVG: 573900 517.132 -91.0088 -49.9926 -99.9386 619.352 101.922 -48.6934 98.9191 -1169.56 ENERGY: 573900 6402.5955 12215.3077 5066.8499 264.0565 -113134.1694 997.3337 2.7460 0.0000 35198.4739 -52986.8062 308.3871 -88185.2801 -52805.2430 310.0037 -12169.9451 6.5376 456308.0600 -7.7616 -11.0250 SMD 574000 -6.80038 -12.5251 1.28474 0 0 -572.069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 574000 -11756.4 351.985 278.8 351.985 -11191.1 107.155 278.288 108.488 -13135.4 GPRESSURE: 574000 383.213 35.3259 313.489 109.118 907.339 142.335 291.625 151.988 -1012.52 PRESSAVG: 574000 507.547 21.4936 -21.4329 21.4936 577.766 199.221 -18.0758 199.75 -1131.89 GPRESSAVG: 574000 500.651 14.6537 -26.4708 17.7845 577.69 192.542 -12.0255 193.936 -1132.97 TIMING: 574000 CPU: 13094.5, 0.0228353/step Wall: 13094.5, 0.0228353/step, 34.4179 hours remaining, 176.097656 MB of memory 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 6374.8624 12226.4782 5068.6360 263.6145 -113518.5026 1300.3165 1.4322 0.0000 35202.7494 -53080.4135 308.4246 -88283.1629 -52887.4863 309.4956 -12027.6252 92.6785 455782.5528 -15.5268 -18.2090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 574000 SMD 574100 -6.84338 -12.3831 1.26001 0 0 -563.827 PRESSURE: 574100 -11646.8 126.725 -45.3114 126.725 -11526.7 -72.2614 -40.7174 -79.0272 -13101 GPRESSURE: 574100 599.253 60.5947 68.8483 76.9101 690.743 -65.6007 30.1716 136.903 -1003.65 PRESSAVG: 574100 478.539 -34.7717 37.9009 -34.7717 682.664 179.624 44.3627 175.242 -1145.43 GPRESSAVG: 574100 481.435 -36.8882 48.8141 -28.2953 675.102 171.295 42.5883 190.069 -1135.73 ENERGY: 574100 6375.2461 12201.7252 5074.1208 253.2262 -113444.3228 1176.0350 3.4442 0.0000 35210.3631 -53150.1621 308.4913 -88360.5252 -52958.6398 307.6613 -12091.4885 95.4488 455484.9231 5.2581 6.9368 SMD 574200 -6.99052 -12.648 0.803388 0 0 -405.545 PRESSURE: 574200 -12095.7 -13.8985 -47.7722 -13.8985 -12128 212.595 -48.4846 213.296 -13743.3 GPRESSURE: 574200 241.274 172.388 244.868 256.586 198.947 269.086 49.3764 50.6172 -1373.86 PRESSAVG: 574200 613.815 17.0556 65.7117 17.0556 490.1 120.106 70.3781 114.415 -1178.36 GPRESSAVG: 574200 613.211 26.1455 74.4879 23.9962 491.83 129.405 61.3124 95.3531 -1175.7 ENERGY: 574200 6490.0069 12298.7008 5001.5914 258.5993 -113322.3823 1123.7107 5.4931 0.0000 35063.4163 -53080.8638 307.2038 -88144.2801 -52888.1607 308.6130 -12655.6663 -311.2114 456308.4776 -24.8159 -23.5531 SMD 574300 -7.0292 -12.4405 1.30483 0 0 -580.091 PRESSURE: 574300 -11747.9 -293.578 70.85 -293.578 -11391.3 -151.277 69.154 -149.661 -13983.8 GPRESSURE: 574300 625.275 -198.869 -22.4423 -118.062 768.089 -78.6263 -90.8389 -309.692 -1389.66 PRESSAVG: 574300 558.577 -43.6096 51.1701 -43.6096 600.112 89.5427 50.4111 92.8564 -1129.79 GPRESSAVG: 574300 556.538 -54.4496 31.0459 -38.8628 603.656 91.8808 62.7138 92.9473 -1131.32 ENERGY: 574300 6444.6230 12279.4768 4988.2792 245.3890 -113490.5647 1180.6879 6.5921 0.0000 35255.4811 -53090.0355 308.8866 -88345.5165 -52903.3048 308.5008 -12374.3568 1.2362 455544.0228 9.6343 9.6249 SMD 574400 -6.92207 -12.7978 0.996725 0 0 -473.404 PRESSURE: 574400 -11858.5 -96.4977 211.013 -96.4977 -11342.5 257.015 220.914 253.851 -13283.1 GPRESSURE: 574400 554.905 -34.0943 100.82 93.9977 725.173 24.8819 43.9087 -49.9498 -953.824 PRESSAVG: 574400 632.856 -106.71 72.1022 -106.71 551.349 126.446 78.4691 123.019 -1179.43 GPRESSAVG: 574400 644.755 -97.1854 58.1084 -116.975 556.168 125.675 84.1593 125.509 -1176.92 ENERGY: 574400 6500.0993 12260.8808 5042.3060 258.5644 -113437.6260 1096.0248 3.4427 0.0000 35176.2055 -53100.1024 308.1920 -88276.3079 -52913.0136 309.5782 -12161.3476 108.7513 454483.4170 1.5912 8.0008 SMD 574500 -6.92488 -12.5181 0.864817 0 0 -427.927 PRESSURE: 574500 -11131.9 -58.2331 60.313 -58.2331 -11309.5 79.9381 70.2863 78.019 -12711.2 GPRESSURE: 574500 1097.57 -70.4678 -39.9871 25.2713 1037.16 -29.3336 -146.033 155.037 -618.357 PRESSAVG: 574500 624.083 -33.6129 4.29436 -33.6129 541.835 137.204 12.3458 133.48 -1180.26 GPRESSAVG: 574500 615.356 -30.0889 23.1748 -38.8387 534.966 140.758 -1.39095 140.731 -1176.04 ENERGY: 574500 6333.5735 12236.8471 5009.2787 256.8096 -113587.6491 1301.0313 4.3097 0.0000 35382.4970 -53063.3021 309.9994 -88445.7991 -52870.0227 309.1800 -11717.5219 505.4592 453640.4941 -4.7799 -8.5720 SMD 574600 -6.92116 -12.649 0.610048 0 0 -339.769 PRESSURE: 574600 -11941.2 20.7909 19.4228 20.7909 -11900 340.53 21.0979 340.805 -13475.6 GPRESSURE: 574600 518.665 228.576 -50.4185 126.934 361.42 255.029 75.0025 244.603 -1421.96 PRESSAVG: 574600 567.647 -45.8508 52.2401 -45.8508 655.072 108.817 56.4881 107.962 -1097.15 GPRESSAVG: 574600 571.189 -49.0649 63.8223 -44.1457 651.654 107.394 44.9976 103.138 -1114.65 ENERGY: 574600 6422.7206 12395.9890 4994.9952 273.4609 -113361.7932 1170.1124 4.1808 0.0000 34993.4158 -53106.9185 306.5905 -88100.3343 -52926.1058 309.7276 -12438.9464 -180.6238 455190.8029 41.8565 36.0655 SMD 574700 -7.0242 -12.5029 0.833638 0 0 -417.791 PRESSURE: 574700 -12161.9 -352.082 -244.158 -352.082 -11683.9 -79.7333 -253.422 -81.0663 -12992.2 GPRESSURE: 574700 320.44 -97.3297 -285.789 -124.81 563.697 132.935 -290.778 -66.2332 -924.273 PRESSAVG: 574700 520.914 -73.9201 -46.3815 -73.9201 624.059 69.6669 -49.0143 67.6108 -1178.23 GPRESSAVG: 574700 520.015 -69.6136 -52.9862 -67.6099 621.886 66.4384 -39.0396 69.1698 -1167.64 ENERGY: 574700 6349.6377 12259.5616 5031.1522 242.0615 -113410.9131 1055.9396 5.4611 0.0000 35344.5050 -53122.5943 309.6666 -88467.0993 -52935.2715 308.5254 -12279.3158 -13.3788 454520.3779 -11.0850 -8.5779 SMD 574800 -6.78178 -12.5321 0.930881 0 0 -451.919 PRESSURE: 574800 -11830.8 -26.5713 97.3603 -26.5713 -11746.8 131.721 95.1094 131.341 -12955 GPRESSURE: 574800 590.607 -88.7843 -83.3989 -83.686 745.598 97.6756 -141.953 -15.3645 -780.246 PRESSAVG: 574800 530.205 -98.7178 -88.9388 -98.7178 537.303 95.354 -91.8438 91.8805 -1088.85 GPRESSAVG: 574800 527.621 -108.155 -84.6255 -97.0336 544.571 96.6105 -92.6028 89.5824 -1093.09 ENERGY: 574800 6232.6243 12312.7614 4977.4622 242.1591 -113599.4755 1326.2730 2.9620 0.0000 35485.3591 -53019.8744 310.9006 -88505.2335 -52824.2078 309.3140 -12177.5395 185.3195 454386.7141 -7.1155 -6.9672 SMD 574900 -7.31994 -12.391 1.16416 0 0 -533.305 PRESSURE: 574900 -11965.7 -7.44499 -250.854 -7.44499 -11894.4 160.931 -256.135 159.489 -13574.4 GPRESSURE: 574900 365.435 -147.389 -129.545 -74.8935 721.314 109.571 -206.03 152.471 -939.843 PRESSAVG: 574900 444.125 -164.016 46.7372 -164.016 609.186 144.854 44.0363 146.417 -1139.28 GPRESSAVG: 574900 434.821 -155.629 43.4912 -172.738 607.509 141.718 47.1674 134.256 -1134.89 ENERGY: 574900 6547.6721 12287.1822 5041.0055 241.8704 -113201.3400 1171.3798 3.5093 0.0000 35066.8308 -52841.8898 307.2338 -87908.7206 -52659.9658 310.1284 -12478.1563 48.9684 455339.3907 -28.6556 -30.8518 SMD 575000 -6.60198 -12.5065 1.25508 0 0 -565.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 575000 -11774.9 -150.256 -83.2891 -150.256 -11537 132.988 -82.2425 126.744 -13444.2 GPRESSURE: 575000 421.071 -120.057 -0.413351 -21.1859 452.154 112.339 17.2368 132.032 -1417.6 PRESSAVG: 575000 478.451 -136.948 -8.90872 -136.948 617.731 3.16859 -11.0752 1.70267 -1107.14 GPRESSAVG: 575000 486.689 -138.946 -2.83523 -129.012 617.899 2.67024 -5.74501 6.83994 -1117.78 TIMING: 575000 CPU: 13117.3, 0.0227607/step Wall: 13117.3, 0.0227607/step, 34.2991 hours remaining, 176.097656 MB of memory 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 6419.0624 12310.3108 4992.5300 250.9975 -113020.4944 977.7683 5.9153 0.0000 35224.6659 -52839.2442 308.6166 -88063.9101 -52656.3949 309.7252 -12252.0443 -181.4580 456008.1426 -3.6525 -4.3980 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 -7.15965 -12.6243 1.06743 0 0 -500.398 PRESSURE: 575100 -11731.3 -297.646 -87.2293 -297.646 -11135.7 -58.2667 -88.0033 -63.7867 -13250.8 GPRESSURE: 575100 915.175 -130.109 -210.715 -388.183 630.497 28.7289 -39.2002 -101.918 -1056.23 PRESSAVG: 575100 492.863 -19.0922 164.078 -19.0922 562.419 17.6404 161.725 13.6168 -1126.83 GPRESSAVG: 575100 490.685 -16.1869 157.58 -14.5888 564.012 21.1359 162.945 16.3253 -1121.25 ENERGY: 575100 6450.9554 12255.8391 5031.3251 249.4216 -113041.2310 1117.9947 3.6415 0.0000 35161.7352 -52770.3183 308.0653 -87932.0535 -52589.3273 309.3078 -12039.2657 163.1457 455769.0414 -23.8485 -22.1836 SMD 575200 -6.6812 -12.5248 1.00882 0 0 -480.384 PRESSURE: 575200 -12006.1 -73.1993 87.8748 -73.1993 -11940.2 586.019 98.7144 575.74 -13546.3 GPRESSURE: 575200 410.233 63.0797 -168.528 109.073 177.505 294.976 -204.37 407.94 -1634 PRESSAVG: 575200 595.938 -68.4729 30.9985 -68.4729 591.576 40.2638 34.6181 33.4409 -1186.29 GPRESSAVG: 575200 601.87 -68.4725 29.9525 -71.1306 582.666 35.9605 34.8786 31.8054 -1182.82 ENERGY: 575200 6420.2326 12247.2396 5017.8740 254.7173 -113404.3171 1062.7070 4.5780 0.0000 35499.7328 -52897.2358 311.0266 -88396.9687 -52704.5309 309.3096 -12497.5230 -348.7554 455501.2962 0.4087 0.5730 SMD 575300 -7.02409 -12.5568 1.36534 0 0 -604.584 PRESSURE: 575300 -11501.5 -119.725 164.511 -119.725 -11252.1 163.596 165.657 160.795 -13066.1 GPRESSURE: 575300 665.834 -172.21 1.70182 -24.8668 956.314 90.319 -64.8088 46.2384 -1235.43 PRESSAVG: 575300 573.473 -32.9756 169.773 -32.9756 631.24 119.033 176.121 114.264 -1268.5 GPRESSAVG: 575300 573.516 -27.2718 167.414 -40.9141 640.088 125.326 168.634 111.069 -1269.97 ENERGY: 575300 6345.3349 12265.7988 4977.3661 254.8374 -112979.5079 981.1699 5.4437 0.0000 35404.9701 -52744.5870 310.1963 -88149.5571 -52560.2860 310.6645 -11939.9295 128.9058 454834.5184 -21.2633 -18.7872 SMD 575400 -6.92255 -12.502 1.26265 0 0 -569.259 PRESSURE: 575400 -11930.1 -269.505 97.4126 -269.505 -12031.2 -336.757 108.805 -339.135 -13725.8 GPRESSURE: 575400 469.741 -273.5 -139.041 -27.6119 354.648 -286.787 -18.2988 -123.853 -1685.62 PRESSAVG: 575400 644.719 -80.8883 20.7623 -80.8883 471.921 18.1126 28.1788 12.1748 -1086.74 GPRESSAVG: 575400 640.096 -84.4902 30.1358 -79.3105 479.593 12.3844 39.8995 23.5423 -1089.6 ENERGY: 575400 6355.0956 12212.1682 5032.6261 246.7190 -113135.3071 1025.7455 4.9750 0.0000 35425.5800 -52832.3978 310.3769 -88257.9779 -52645.7867 310.9450 -12562.3863 -287.0759 454041.0442 9.9679 10.0305 SMD 575500 -6.69665 -12.6616 0.859932 0 0 -429.704 PRESSURE: 575500 -11814.3 -138.016 -189.172 -138.016 -11791.4 721.911 -177.293 712.233 -13905.5 GPRESSURE: 575500 295.169 80.1416 -90.4374 -42.5667 367.143 456.982 -32.4412 229.101 -1486.21 PRESSAVG: 575500 647.842 -36.1283 114.451 -36.1283 704.995 11.7131 124.075 9.12987 -1291.64 GPRESSAVG: 575500 647.841 -42.2873 106.077 -24.9289 694.629 4.03917 120.085 0.711382 -1284.41 ENERGY: 575500 6413.5885 12332.4040 5012.7675 271.9838 -113056.4618 1007.0708 5.5170 0.0000 35222.5188 -52790.6115 308.5978 -88013.1303 -52608.1693 310.4781 -12503.7173 -274.6316 454373.2832 20.3994 19.3541 SMD 575600 -6.82018 -12.4747 1.15727 0 0 -533.345 PRESSURE: 575600 -11603.8 -419.18 -189.82 -419.18 -11940.5 128.848 -179.144 121.878 -13823.1 GPRESSURE: 575600 598.543 -286.454 142.542 -205.816 546.968 -12.7479 -98.2288 -34.0406 -1425.54 PRESSAVG: 575600 576.543 -19.6623 88.6487 -19.6623 660.844 42.1745 99.7399 33.6561 -1185.04 GPRESSAVG: 575600 583.373 -14.6309 94.3558 -20.4965 664.495 40.5732 104.684 35.1584 -1188.84 ENERGY: 575600 6419.6634 12271.1526 5052.4465 260.6916 -113005.7976 904.4422 5.5593 0.0000 35343.4240 -52748.4180 309.6571 -88091.8419 -52558.7838 309.9374 -12455.7887 -93.3440 454642.3203 17.4482 19.6758 SMD 575700 -6.65727 -12.5713 0.854413 0 0 -428.482 PRESSURE: 575700 -11527.7 221.876 116.928 221.876 -11682.1 184.044 129.705 172.055 -13378.2 GPRESSURE: 575700 828.31 107.309 248.572 80.3344 717.117 39.3047 152.272 174.934 -1073.7 PRESSAVG: 575700 543.739 -69.5368 120.354 -69.5368 694.999 52.1809 129.976 42.0083 -1265.51 GPRESSAVG: 575700 543.276 -70.3008 121.924 -72.3841 694.185 63.7918 119.244 44.3523 -1264.54 ENERGY: 575700 6376.0809 12241.7203 5026.9628 244.9907 -113259.8403 1054.5333 5.4760 0.0000 35588.3883 -52721.6880 311.8033 -88310.0763 -52530.8851 310.4239 -12196.0152 157.2420 454470.7022 -8.9237 -9.0255 SMD 575800 -6.81341 -12.6775 0.782297 0 0 -403.776 PRESSURE: 575800 -11710.3 13.1616 -154.923 13.1616 -11546.4 -130.768 -143.575 -132.831 -13428.9 GPRESSURE: 575800 475.236 -33.3939 -71.4287 1.70407 684.759 -4.55207 -45.4618 -32.7959 -1444.55 PRESSAVG: 575800 545.543 -134.372 -3.56895 -134.372 653.328 48.108 5.33395 44.914 -1273.77 GPRESSAVG: 575800 539.26 -137.004 -5.78542 -135.21 650.879 46.914 1.1295 47.7375 -1284.42 ENERGY: 575800 6378.8344 12322.5723 5074.0769 250.9983 -112925.8529 932.0203 5.1534 0.0000 35183.5414 -52778.6559 308.2563 -87962.1973 -52595.8375 309.8816 -12228.5346 -94.8517 456137.6462 -24.9648 -31.4274 SMD 575900 -6.82935 -12.6904 1.07788 0 0 -506.809 PRESSURE: 575900 -11724.7 -303.794 -274.217 -303.794 -11713.3 385.172 -276.841 386.455 -13489.1 GPRESSURE: 575900 624.988 -151.39 99.7867 -154.838 713.791 224.6 -19.6142 257.288 -1246.18 PRESSAVG: 575900 589.093 -57.9824 1.83843 -57.9824 656.489 117.482 4.33491 116.103 -1226.93 GPRESSAVG: 575900 591.058 -61.0783 0.457473 -55.4399 647.523 104.159 12.9149 110.265 -1216.59 ENERGY: 575900 6397.9560 12424.1939 5004.8536 264.4911 -113152.6308 1073.0427 3.9666 0.0000 35224.6425 -52759.4844 308.6164 -87984.1269 -52577.1492 309.5594 -12309.0363 30.8679 455523.6607 6.2166 7.3301 SMD 576000 -6.68019 -12.676 1.00206 0 0 -480.814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 576000 -11369.5 -268.77 -138.587 -268.77 -11082.2 318.171 -133.131 314.847 -13519.1 GPRESSURE: 576000 843.83 95.6465 -54.4514 -125.97 1176.28 79.3835 6.8528 -66.01 -1113.52 PRESSAVG: 576000 510.047 -95.8866 -50.5117 -95.8866 642.388 60.3087 -50.5316 60.6471 -1199.74 GPRESSAVG: 576000 505.544 -91.2869 -48.2715 -102.237 649.832 72.2458 -52.9368 57.6716 -1197.94 TIMING: 576000 CPU: 13140.1, 0.0228821/step Wall: 13140.1, 0.0228821/step, 34.4757 hours remaining, 176.097656 MB of memory 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 6395.1717 12320.7180 5102.5390 238.9744 -113501.1381 1269.4258 4.2050 0.0000 35331.0081 -52839.0962 309.5483 -88170.1043 -52650.9054 310.2782 -11990.2820 302.1965 454256.5480 -15.7700 -14.1867 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 -6.73663 -12.5406 1.02603 0 0 -489.49 PRESSURE: 576100 -12107.9 -192.204 -72.0345 -192.204 -11623.2 194.003 -80.5086 195.23 -14240.8 GPRESSURE: 576100 6.01301 -244.074 181.424 -231.821 392.985 126.639 107.777 159.414 -1874.92 PRESSAVG: 576100 588.838 -57.6597 -41.5553 -57.6597 825.941 71.4923 -45.7749 73.157 -1322.85 GPRESSAVG: 576100 593.973 -68.611 -47.7083 -53.9612 816.632 77.4206 -46.7879 76.6698 -1322.05 ENERGY: 576100 6427.3524 12103.3512 5050.4427 268.2632 -113123.8631 959.1011 3.7531 0.0000 35576.9471 -52734.6521 311.7031 -88311.5992 -52549.5491 310.4816 -12657.2889 -491.9751 455997.1365 30.6421 29.5169 SMD 576200 -6.88046 -12.5624 0.83612 0 0 -423.863 PRESSURE: 576200 -11281.1 -154.291 43.9491 -154.291 -11131 -31.6081 34.5532 -30.9711 -13243.4 GPRESSURE: 576200 905.688 -102.418 3.39443 -327.388 758.583 -155.791 314.751 -135.826 -1230.09 PRESSAVG: 576200 507.691 -52.1175 44.1681 -52.1175 707.709 18.8494 34.3143 19.3552 -1286.88 GPRESSAVG: 576200 505.609 -40.5199 47.5353 -61.3127 711.344 16.0568 40.1505 22.7727 -1295.96 ENERGY: 576200 6382.9239 12272.0378 5058.8192 246.1136 -113186.5120 1129.5247 3.3173 0.0000 35362.3789 -52731.3966 309.8232 -88093.7755 -52551.8927 310.8689 -11885.1877 144.7280 455803.2475 -23.8267 -26.3369 LDB: ============= START OF LOAD BALANCING ============== 13153.4 LDB: ============== END OF LOAD BALANCING =============== 13153.4 SMD 576300 -6.76734 -12.364 1.02793 0 0 -490.844 PRESSURE: 576300 -11930.6 -77.001 53.2898 -77.001 -11374.6 215.762 51.4159 216.941 -13417.1 GPRESSURE: 576300 377.388 -207.561 49.5698 -168.628 482.093 28.774 51.4644 132.505 -1429.1 PRESSAVG: 576300 518.48 -96.1477 64.2105 -96.1477 795.191 103.436 62.8174 102.172 -1302.23 GPRESSAVG: 576300 519.958 -91.4213 58.5174 -95.8317 798.762 93.5475 60.8584 110.591 -1295.87 ENERGY: 576300 6401.8892 12228.7831 5115.7561 255.4319 -113348.1952 1182.0882 4.4605 0.0000 35415.1977 -52744.5886 310.2859 -88159.7863 -52555.8177 310.3217 -12240.7854 -189.8718 456574.7387 3.8122 7.6159 LDB: ============= START OF LOAD BALANCING ============== 13155.7 LDB: TIME 13155.7 LOAD: AVG 1.56803 MAX 1.62186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28704 LDB: TIME 13155.7 LOAD: AVG 1.56803 MAX 1.62186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28704 LDB: ============== END OF LOAD BALANCING =============== 13155.7 SMD 576400 -6.80648 -12.2617 1.04204 0 0 -496.094 PRESSURE: 576400 -12053.9 -35.1572 564.744 -35.1572 -11098.9 465.258 554.802 473.956 -13219.4 GPRESSURE: 576400 256.618 -189.07 387.761 -131.572 691.481 354.253 450.751 207.757 -1160.98 PRESSAVG: 576400 506.981 -4.83145 76.6301 -4.83145 632.149 33.0362 67.4938 38.6734 -1144.91 GPRESSAVG: 576400 502.603 -12.262 84.8596 -4.19116 633.881 36.1651 53.9577 30.9232 -1142.67 ENERGY: 576400 6319.4307 12333.8641 5025.5631 242.9785 -113351.9476 1155.0660 5.7984 0.0000 35471.2690 -52797.9778 310.7772 -88269.2468 -52606.1277 310.4347 -12124.0662 -70.9618 456217.2783 -1.9269 -2.0627 SMD 576500 -6.87073 -12.4591 1.00876 0 0 -484.879 PRESSURE: 576500 -12171.9 63.0088 365.211 63.0088 -11601.5 115.693 366.782 116.957 -13075.4 GPRESSURE: 576500 369.287 31.4199 180.691 -79.7933 509.225 15.2284 158.527 35.3346 -853.32 PRESSAVG: 576500 604.881 -105.789 152.88 -105.789 524.34 210.243 151.029 215.939 -1186.45 GPRESSAVG: 576500 613.747 -105.48 157.285 -102.043 524.541 211.57 145.83 213.373 -1182.56 ENERGY: 576500 6351.1756 12303.6149 5031.9983 237.3066 -113349.2116 1163.6086 3.8698 0.0000 35480.5186 -52777.1191 310.8582 -88257.6377 -52590.6886 310.2445 -12282.9208 8.3974 456214.9259 -19.0763 -14.7585 SMD 576600 -6.95269 -12.8826 1.39331 0 0 -618.817 PRESSURE: 576600 -11849.1 -237.876 460.258 -237.876 -11645.5 -82.9976 461.671 -96.6699 -12830.1 GPRESSURE: 576600 467.79 -200.579 336.282 -147.751 466.896 -90.2362 422.027 -68.0656 -790.253 PRESSAVG: 576600 546.789 53.3551 111.069 53.3551 539.285 43.2605 108.444 40.8357 -1094.05 GPRESSAVG: 576600 546.069 51.2057 104.325 57.9045 543.143 45.9416 118.553 46.7633 -1103.55 ENERGY: 576600 6408.9819 12246.1785 5056.3012 252.6681 -113172.2100 1187.8443 4.0245 0.0000 35205.1449 -52811.0665 308.4456 -88016.2114 -52623.9729 309.9493 -12108.1970 48.1444 456312.8958 -2.6580 -4.7792 SMD 576700 -6.85766 -12.8204 1.27105 0 0 -576.694 PRESSURE: 576700 -11743.1 74.3467 -32.8824 74.3467 -11757.8 169.007 -27.0073 155.348 -13153.6 GPRESSURE: 576700 708.955 75.6636 -102.822 28.0359 694.465 49.6256 -69.3455 243.318 -754.83 PRESSAVG: 576700 604.004 -92.2851 66.4388 -92.2851 587.722 112.907 68.6267 100.66 -1097.49 GPRESSAVG: 576700 602.599 -93.4763 67.0068 -94.7947 590.204 104.613 75.4078 103.72 -1103.01 ENERGY: 576700 6375.5849 12411.7672 5073.4168 245.6693 -113339.6679 1151.0934 3.6354 0.0000 35199.4652 -52879.0357 308.3958 -88078.5009 -52693.4677 309.6997 -12218.1805 216.1964 455082.2651 31.4131 29.9297 SMD 576800 -6.96395 -12.9079 0.967558 0 0 -471.609 PRESSURE: 576800 -11963.5 -41.0306 -20.142 -41.0306 -11950.3 -73.3051 -17.5684 -88.3459 -13747.2 GPRESSURE: 576800 174.135 -22.9888 40.0632 -115.856 336.694 -69.312 -142.962 -178.075 -1408.59 PRESSAVG: 576800 553.99 -33.3587 174.565 -33.3587 602.576 -43.3648 174.034 -53.6317 -1098.61 GPRESSAVG: 576800 545.791 -27.6491 169.986 -37.3103 602.196 -37.9108 177.613 -52.7747 -1091.26 ENERGY: 576800 6504.3688 12217.2490 5000.5611 235.0926 -113247.2356 1146.8383 3.5268 0.0000 35207.7685 -52931.8304 308.4686 -88139.5989 -52751.0710 309.5226 -12553.6349 -299.2519 455389.9763 19.3184 18.9086 SMD 576900 -6.86731 -12.7287 0.93221 0 0 -459.676 PRESSURE: 576900 -11440.2 171.544 -56.9333 171.544 -11182.3 -19.6876 -54.7722 -36.0245 -12172.3 GPRESSURE: 576900 716.784 41.603 -21.5736 113.765 1131.6 47.4534 -2.04835 -106.853 -82.8755 PRESSAVG: 576900 481.489 22.2699 28.7202 22.2699 552.373 15.5897 29.8478 2.91708 -1127.02 GPRESSAVG: 576900 484.728 24.656 32.0356 20.6363 545.784 27.6784 40.1127 -19.3017 -1128.68 ENERGY: 576900 6427.9242 12285.4209 5047.8952 240.7104 -113463.4339 1329.0655 4.8107 0.0000 35191.9350 -52935.6719 308.3298 -88127.6070 -52755.1248 309.2271 -11598.2648 588.5035 454766.6104 -31.0519 -32.7240 SMD 577000 -7.08739 -12.7026 1.00071 0 0 -483.819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 577000 -11540.4 193.499 -199.496 193.499 -11758.7 125.478 -197.211 111.545 -13141.4 GPRESSURE: 577000 707.871 198.577 57.9944 38.3076 628.932 240.781 -121.633 -24.8335 -878.378 PRESSAVG: 577000 491.752 83.0761 115.225 83.0761 496.976 -2.32267 120.604 -19.8238 -992.273 GPRESSAVG: 577000 499.273 77.3711 113.572 87.3953 494.592 -5.44998 118.587 -5.53977 -992.789 TIMING: 577000 CPU: 13163, 0.02287/step Wall: 13163, 0.02287/step, 34.4512 hours remaining, 176.097656 MB of memory 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 6406.7190 12317.7141 5017.7306 241.9516 -113304.5313 1108.2228 4.8779 0.0000 35302.7566 -52904.5588 309.3008 -88207.3154 -52722.2331 309.3024 -12146.8390 152.8084 456186.0821 -1.1816 0.3585 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 -6.95763 -12.7876 1.33112 0 0 -598.951 PRESSURE: 577100 -12145.4 -39.7539 14.1026 -39.7539 -11712.6 -398.266 18.7192 -408.669 -14240.8 GPRESSURE: 577100 179.825 -158.634 179.463 -130.645 307.645 -242.419 -28.656 -132.991 -1856.92 PRESSAVG: 577100 449.852 83.8841 116.681 83.8841 650.911 43.7975 121.791 30.8965 -1082.25 GPRESSAVG: 577100 448.924 100.081 112.728 81.722 655.899 38.0749 116.056 14.2972 -1080.9 ENERGY: 577100 6351.8262 12340.6872 5025.6789 242.6485 -113312.9101 1073.8535 5.3476 0.0000 35446.8496 -52826.0186 310.5633 -88272.8681 -52635.0090 310.3527 -12699.5936 -456.4843 456834.3678 6.1706 7.9742 SMD 577200 -6.92099 -12.8711 1.26121 0 0 -575.013 PRESSURE: 577200 -11996 74.6941 -168.645 74.6941 -11419.9 -239.64 -154.77 -244.755 -13077.4 GPRESSURE: 577200 368.382 -119.354 -189.457 -10.2428 317.674 118.181 -224.151 109.008 -1160.19 PRESSAVG: 577200 588.351 -27.9919 126.905 -27.9919 582.661 -93.4742 134.953 -99.523 -1097.32 GPRESSAVG: 577200 584.062 -33.2561 133.896 -33.5343 582.721 -93.8423 133.825 -81.966 -1098.2 ENERGY: 577200 6393.0357 12341.0505 5008.6714 262.8416 -113338.1991 1233.4380 4.5996 0.0000 35332.6909 -52761.8713 309.5631 -88094.5622 -52577.2064 310.3001 -12164.4056 -158.0438 456222.6044 24.5654 22.8611 SMD 577300 -6.81501 -12.6207 1.11013 0 0 -522.873 PRESSURE: 577300 -11663.5 -250.837 101.168 -250.837 -11610.8 240.891 111.075 232.896 -12707.4 GPRESSURE: 577300 649.806 -183.977 15.6345 -210.265 505.337 245.697 7.94907 21.5648 -689.019 PRESSAVG: 577300 539.421 0.238163 112.506 0.238163 607.847 -1.62684 125.408 -8.14225 -1111.92 GPRESSAVG: 577300 544.763 -7.52568 106.622 9.94967 611.965 -7.42327 109.978 -11.5625 -1113.65 ENERGY: 577300 6445.1031 12279.9275 5005.5895 241.2490 -113410.5058 1264.2215 4.5791 0.0000 35333.9999 -52835.8361 309.5745 -88169.8360 -52650.5322 310.4897 -11993.9182 155.3744 456050.1906 11.7841 14.3591 SMD 577400 -6.68869 -12.6407 0.918213 0 0 -456.551 PRESSURE: 577400 -11270.4 -227.28 336.142 -227.28 -11646.1 -380.306 347.93 -390.292 -12936.8 GPRESSURE: 577400 773.182 -151.86 204.252 -62.8877 562.123 -251.554 209.756 -104.769 -776.305 PRESSAVG: 577400 491.01 -93.603 83.0505 -93.603 573.319 -87.4416 91.9632 -95.9264 -1060.66 GPRESSAVG: 577400 494.971 -84.5272 84.339 -105.578 573.954 -77.5397 94.8429 -101.749 -1059.25 ENERGY: 577400 6417.7966 12218.0691 5061.4254 247.9556 -113566.5660 1326.0881 4.8045 0.0000 35427.2188 -52863.2079 310.3913 -88290.4267 -52678.8454 310.0761 -11951.0697 186.3333 455369.6395 1.2238 3.2235 SMD 577500 -6.65745 -12.5926 0.646414 0 0 -362.477 PRESSURE: 577500 -11656.5 -153.857 -52.6698 -153.857 -12332.6 -292.593 -39.7096 -292.012 -13756.8 GPRESSURE: 577500 386.098 -229.698 3.73487 -95.3029 57.7227 -312.863 15.7783 -27.8679 -1543.07 PRESSAVG: 577500 487.297 -68.2611 135.938 -68.2611 588.465 -56.9915 146.212 -61.9411 -1082.98 GPRESSAVG: 577500 480.026 -68.1979 136.581 -59.3907 588.601 -63.0035 153.576 -54.8123 -1080.82 ENERGY: 577500 6421.6622 12248.4679 5058.3077 235.4015 -113450.6476 1249.7604 2.9022 0.0000 35402.7882 -52831.3574 310.1772 -88234.1456 -52640.1361 310.5399 -12581.9657 -366.4165 455925.3814 -2.4073 -4.0637 SMD 577600 -6.65876 -12.5406 0.735783 0 0 -393.871 PRESSURE: 577600 -12008.8 315.806 -120.895 315.806 -12141.9 346.703 -101.198 339.984 -13535.7 GPRESSURE: 577600 298.503 146.245 2.66779 157.767 481.777 386.12 -112.791 213.217 -1410.35 PRESSAVG: 577600 550.397 -49.8048 -1.62797 -49.8048 576.143 11.6241 17.3508 12.3206 -1111.48 GPRESSAVG: 577600 549.524 -61.9893 6.57215 -54.3947 573.65 4.33839 19.8089 17.1979 -1107.63 ENERGY: 577600 6394.0944 12257.0682 5070.7403 248.0568 -113111.2858 959.6396 5.9581 0.0000 35409.8895 -52765.8391 310.2394 -88175.7285 -52573.5911 309.9185 -12562.1248 -210.0226 455816.2279 5.0194 5.1823 SMD 577700 -6.5855 -12.506 1.01711 0 0 -491.951 PRESSURE: 577700 -11468.1 -265.36 326.443 -265.36 -11455.4 45.6068 338.178 40.1802 -12544.2 GPRESSURE: 577700 656.684 -200.017 418.75 -137.102 805.856 100.338 132.455 90.8436 -712.543 PRESSAVG: 577700 610.405 -68.0252 10.7535 -68.0252 438.836 -28.9312 28.2039 -40.5103 -1041.12 GPRESSAVG: 577700 606.986 -55.0994 8.38611 -67.5969 437.772 -17.6168 23.8851 -49.2788 -1050.72 ENERGY: 577700 6386.9567 12349.6694 5065.5624 227.7958 -113342.1723 1347.9169 4.4634 0.0000 35220.7178 -52739.0899 308.5820 -87959.8077 -52556.8464 310.7726 -11822.5754 249.9990 455740.4738 2.7078 -1.9884 SMD 577800 -6.52944 -12.6058 0.526849 0 0 -321.983 PRESSURE: 577800 -11460.6 -116.643 -80.2306 -116.643 -12018.8 151.075 -59.6575 134.015 -13505.6 GPRESSURE: 577800 249.403 -181.111 26.3585 -163.742 445.135 288.751 -100.634 -22.8851 -1423.13 PRESSAVG: 577800 467.177 -114.427 130.326 -114.427 527.09 -46.4966 145.914 -54.8966 -1037.91 GPRESSAVG: 577800 471.824 -116.257 127.319 -91.8653 523.871 -47.6537 142.871 -45.8258 -1038.78 ENERGY: 577800 6439.5104 12274.4412 5045.5935 237.5305 -113437.1539 1249.7567 3.9761 0.0000 35420.0365 -52766.3089 310.3283 -88186.3455 -52581.4581 310.3676 -12328.3601 -242.8646 455811.4028 -14.5469 -14.3622 SMD 577900 -6.65124 -12.3566 0.708027 0 0 -385.27 PRESSURE: 577900 -11489.7 3.87214 -3.89156 3.87214 -11719.1 -28.5449 8.88097 -42.2918 -13055.4 GPRESSURE: 577900 558.8 -89.7717 -191.108 3.75742 511.94 -106.153 -92.4942 -56.7762 -973.114 PRESSAVG: 577900 365.345 -114.471 -5.60688 -114.471 608.133 23.8922 6.16448 11.2733 -913.706 GPRESSAVG: 577900 370.817 -118.647 -9.60598 -124.773 614.409 25.0317 14.9922 -0.831006 -909.593 ENERGY: 577900 6344.2973 12171.0180 5015.9840 243.8218 -113334.0825 1191.9832 7.1276 0.0000 35663.7846 -52696.0658 312.4639 -88359.8504 -52501.7510 311.1884 -12088.0724 32.5417 456238.2959 19.9236 25.2109 SMD 578000 -6.57851 -12.5112 0.878559 0 0 -444.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 578000 -11835.5 -576.808 184.494 -576.808 -12112.3 -3.15318 202.101 -20.3665 -13342.2 GPRESSURE: 578000 301.05 -254.206 -48.8968 -332.789 -23.0888 -18.7905 87.6869 -95.5367 -1469.76 PRESSAVG: 578000 392.444 -71.574 119.756 -71.574 563.826 49.1279 134.47 33.0554 -960.473 GPRESSAVG: 578000 389.476 -61.4338 116.846 -84.0428 559.17 48.6091 128.883 33.8417 -958.479 TIMING: 578000 CPU: 13185.8, 0.0227738/step Wall: 13185.8, 0.0227738/step, 34.2998 hours remaining, 176.097656 MB of memory 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 6390.2075 12285.6016 5032.6725 240.4329 -113133.1486 1182.3235 8.2599 0.0000 35211.8300 -52781.8206 308.5042 -87993.6506 -52599.5591 309.6941 -12430.0411 -397.2674 456457.0945 -1.4014 -3.2776 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 -6.78141 -12.4512 1.28502 0 0 -586.408 PRESSURE: 578100 -11734.7 -4.56913 391.621 -4.56913 -11678.7 27.5681 396.085 14.2912 -12959.4 GPRESSURE: 578100 438.598 238.152 406.199 103.013 840.842 56.6664 388.602 53.9735 -1042.23 PRESSAVG: 578100 474.97 -149.259 -27.3113 -149.259 572.187 70.8971 -13.2636 55.3789 -1061.63 GPRESSAVG: 578100 481.912 -150.475 -33.973 -140.646 574.647 67.1816 -17.6191 61.5826 -1065.75 ENERGY: 578100 6336.9156 12276.9740 5017.1056 237.9994 -113139.7684 1036.1667 6.3618 0.0000 35502.8561 -52725.3891 311.0539 -88228.2452 -52537.3005 310.2711 -12124.2811 79.0696 454395.7452 -4.8227 -3.0622 SMD 578200 -6.81043 -12.6971 0.95045 0 0 -470.529 PRESSURE: 578200 -12088.9 -377.423 204.601 -377.423 -11676.2 -259.988 208.956 -267.806 -12992.3 GPRESSURE: 578200 456.575 -205.959 195.327 -281.319 712.588 -242.53 195.12 -206.4 -917.062 PRESSAVG: 578200 302.028 -116.146 28.86 -116.146 621.457 59.7845 34.839 44.1625 -945.051 GPRESSAVG: 578200 296.57 -125.963 41.4493 -119.683 613.313 63.08 35.0563 39.8574 -942.886 ENERGY: 578200 6283.8427 12257.5342 5048.7280 230.8536 -113288.8281 1071.2619 4.9607 0.0000 35525.1250 -52866.5220 311.2491 -88391.6470 -52679.0766 310.6228 -12252.4638 84.0338 454904.6536 -7.1888 -11.0010 SMD 578300 -6.99822 -12.7646 1.09746 0 0 -521.946 PRESSURE: 578300 -11924.1 -372.792 245.743 -372.792 -11178.4 179.535 253.148 173.475 -13054.7 GPRESSURE: 578300 523.407 -35.3442 303.251 -202.726 788.354 89.0055 66.3843 143.086 -991.442 PRESSAVG: 578300 420.841 -103.127 149.947 -103.127 657.969 80.6132 155.596 74.6399 -1042.9 GPRESSAVG: 578300 420.428 -112.337 150.975 -108.034 662.225 81.4456 165.421 75.9883 -1034.98 ENERGY: 578300 6279.2111 12328.8911 5005.1958 242.1531 -113008.8464 1008.4466 4.7990 0.0000 35267.8932 -52872.2566 308.9953 -88140.1497 -52688.2767 310.0092 -12052.3833 106.7733 456154.5199 11.9696 15.8902 SMD 578400 -6.81174 -12.6796 1.17759 0 0 -550.13 PRESSURE: 578400 -11845.2 -56.37 73.9844 -56.37 -11557.9 -239.689 70.9802 -247.296 -13410.9 GPRESSURE: 578400 677.712 40.5317 28.0784 182.026 737.625 -338.25 -48.9509 94.4007 -860.294 PRESSAVG: 578400 458.41 -89.9718 70.4624 -89.9718 659.745 7.60554 76.9295 -2.9677 -1051.95 GPRESSAVG: 578400 459.527 -82.9158 74.3985 -89.8764 660.392 9.09335 71.7073 2.98791 -1056.12 ENERGY: 578400 6408.1404 12128.1467 5020.1900 235.4214 -113117.3807 1053.6613 5.8288 0.0000 35390.5701 -52875.4222 310.0702 -88265.9923 -52696.1019 309.5601 -12271.3175 185.0143 454896.0587 22.0696 21.2659 SMD 578500 -6.97042 -12.5609 1.12306 0 0 -531.537 PRESSURE: 578500 -11982.5 -162.927 -12.778 -162.927 -11961.2 281.782 -11.5297 274.701 -13606 GPRESSURE: 578500 194.133 -248.635 -159.808 -242.934 -122.034 261.519 -22.3134 293.37 -1271.15 PRESSAVG: 578500 484.841 -43.1777 114.119 -43.1777 640.974 -0.196704 113.093 -6.5005 -1106.31 GPRESSAVG: 578500 481.197 -39.4459 106.858 -41.2311 627.336 -5.72058 117.7 -3.28878 -1111.88 ENERGY: 578500 6390.6224 12243.1572 5000.9994 239.7131 -112929.6205 938.8828 3.7359 0.0000 35219.0796 -52893.4301 308.5677 -88112.5097 -52707.1108 309.8296 -12516.5641 -399.6853 456197.0858 6.5031 -1.1149 SMD 578600 -6.5468 -12.5413 1.26017 0 0 -579.514 PRESSURE: 578600 -11507.4 -125.416 219.859 -125.416 -11127.5 -104.445 216.065 -112.178 -12928.2 GPRESSURE: 578600 353.181 -126.717 260.077 -86.2967 611.426 -46.0864 169.773 58.4904 -1124.67 PRESSAVG: 578600 462.206 -70.6707 0.696384 -70.6707 697.716 -68.8851 -1.48033 -77.2018 -1151.99 GPRESSAVG: 578600 456.695 -74.7468 -3.16179 -79.5699 700.372 -66.0239 -3.11479 -80.9179 -1146.15 ENERGY: 578600 6359.1134 12217.6427 5078.4455 259.4254 -113230.7167 1135.2688 4.8646 0.0000 35184.5135 -52991.4427 308.2648 -88175.9561 -52802.6310 308.4384 -11854.3678 -53.3550 455394.0242 2.6436 3.6396 SMD 578700 -6.68901 -12.5246 1.27596 0 0 -585.346 PRESSURE: 578700 -11567.4 -196.383 -355.222 -196.383 -11632.1 73.7711 -355.188 84.8497 -13165.7 GPRESSURE: 578700 514.712 -124.483 -83.8144 21.4019 506.2 235.6 -154.588 200.722 -1334.28 PRESSAVG: 578700 562.691 -115.761 34.0998 -115.761 561.124 62.1506 32.8745 63.4954 -1151.72 GPRESSAVG: 578700 576.068 -104.625 39.778 -99.4973 567.34 61.8975 35.1605 63.6554 -1152.7 ENERGY: 578700 6273.2687 12411.0694 4979.9330 260.0895 -113169.0449 1109.5454 6.1281 0.0000 35168.0965 -52960.9143 308.1210 -88129.0108 -52773.5324 308.8463 -12121.7434 -104.4557 456211.3195 -9.3015 -3.0986 SMD 578800 -6.78432 -12.6469 1.2619 0 0 -580.81 PRESSURE: 578800 -12639.8 -58.1964 83.6747 -58.1964 -11559.3 206.547 84.5233 226.396 -13642.8 GPRESSURE: 578800 -13.3792 29.8778 140.671 53.5267 606.176 168.251 187.344 240.257 -1422.93 PRESSAVG: 578800 409.407 -99.1504 26.5599 -99.1504 682.642 -21.2019 27.0632 -7.96989 -1145.63 GPRESSAVG: 578800 404.41 -101.633 22.5847 -111.236 689.765 -33.9871 30.5168 -5.78971 -1144.47 ENERGY: 578800 6367.7636 12362.7913 5057.0675 249.8100 -113133.4323 1057.6846 5.8385 0.0000 35126.7959 -52905.6810 307.7591 -88032.4769 -52721.5203 309.6001 -12613.9904 -276.7124 456681.7880 -17.8611 -16.7655 SMD 578900 -6.77918 -12.8637 1.12729 0 0 -534.393 PRESSURE: 578900 -11718.1 180.296 -414.474 180.296 -10576.3 244.215 -407.681 250.753 -13302.5 GPRESSURE: 578900 928.787 140.607 -299.703 143.963 1188.25 281.644 -192.647 330.948 -1082.94 PRESSAVG: 578900 441.168 -26.1389 -70.8225 -26.1389 713.025 12.2405 -62.7157 27.582 -1096.79 GPRESSAVG: 578900 443.075 -35.3381 -68.9062 -19.0306 699.65 22.6291 -72.2627 29.2132 -1100.26 ENERGY: 578900 6440.0175 12224.0251 5015.2436 266.2730 -113469.1921 1490.3947 4.8248 0.0000 35097.6140 -52930.7993 307.5035 -88028.4133 -52749.6729 309.1159 -11865.6291 344.7000 455484.7148 19.1334 14.1556 SMD 579000 -6.52587 -12.6778 1.35543 0 0 -613.995 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 579000 -11406.4 -284.709 -141.847 -284.709 -11537.1 -92.0179 -136.719 -93.1212 -13171 GPRESSURE: 579000 721.244 -125.179 -140.831 -13.3056 478.743 -136.231 39.2338 -63.23 -1194.51 PRESSAVG: 579000 479.729 28.3505 -46.0429 28.3505 678.088 41.2309 -44.1149 44.995 -1146.16 GPRESSAVG: 579000 478.708 35.6729 -47.722 17.1311 680.886 46.9088 -36.3795 47.0814 -1149.8 TIMING: 579000 CPU: 13208.5, 0.0227464/step Wall: 13208.5, 0.0227464/step, 34.2523 hours remaining, 176.097656 MB of memory 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 6303.6194 12298.4831 5061.7704 238.1497 -113105.6982 1106.3230 2.8689 0.0000 35217.3818 -52877.1020 308.5528 -88094.4838 -52693.0187 309.8180 -12038.1703 1.8253 456458.4207 3.8866 3.2639 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 -6.61466 -12.6853 1.0421 0 0 -505.496 PRESSURE: 579100 -11404.2 -160.253 32.6011 -160.253 -10966.5 131.61 41.8449 131.131 -13432.4 GPRESSURE: 579100 559.753 94.6027 137.443 -57.6836 512.36 76.6851 23.0168 16.9864 -1334.81 PRESSAVG: 579100 551.217 53.3555 -23.4363 53.3555 643.884 133.798 -18.8716 135.215 -1213.57 GPRESSAVG: 579100 546.49 52.6056 -25.736 61.3596 653.286 126.149 -25.3873 128.116 -1201.78 ENERGY: 579100 6361.8472 12340.9390 5027.7308 237.8352 -112919.1518 980.8108 1.4679 0.0000 35111.4092 -52857.1117 307.6243 -87968.5209 -52669.9859 309.0997 -11934.3690 -87.5654 457406.2985 -6.1560 -0.6691 SMD 579200 -6.56918 -12.4269 0.956572 0 0 -476.13 PRESSURE: 579200 -12083.4 -324.025 106.767 -324.025 -11479.2 -30.251 114.57 -32.7005 -13521.9 GPRESSURE: 579200 207.641 -99.7287 107.803 -283.523 558.292 82.401 136.501 37.0149 -1215.55 PRESSAVG: 579200 588.777 77.5365 33.5414 77.5365 675.197 62.7893 41.6052 62.4713 -1249.52 GPRESSAVG: 579200 595.365 69.2377 43.3066 74.0595 675.65 62.9382 32.9472 66.2295 -1253.88 ENERGY: 579200 6488.2727 12212.1908 5018.2208 241.4573 -113130.1313 1226.2870 1.4729 0.0000 35049.7050 -52892.5248 307.0837 -87942.2298 -52715.5591 308.4596 -12361.4875 -149.8737 458161.7666 4.8189 5.7122 SMD 579300 -6.7971 -12.6883 0.709231 0 0 -390.552 PRESSURE: 579300 -12466.2 -191.43 476.18 -191.43 -11792.9 488.245 481.468 492.923 -13233.5 GPRESSURE: 579300 213.717 -120.866 170.256 -113.406 619.419 395.758 225.839 120.343 -1285.06 PRESSAVG: 579300 543.385 12.8432 145.02 12.8432 722.321 123.782 153.732 122.802 -1281.8 GPRESSAVG: 579300 548.037 19.7919 130.552 8.82117 716.903 120.713 160.011 127.646 -1288.48 ENERGY: 579300 6370.8566 12374.4778 5025.0907 239.5908 -113258.2937 1164.0210 5.2064 0.0000 35180.9226 -52898.1278 308.2334 -88079.0504 -52712.3669 308.7502 -12497.5537 -150.6424 457294.8236 -5.3656 -7.8472 SMD 579400 -6.78376 -12.7638 0.916214 0 0 -462.804 PRESSURE: 579400 -12115 -89.8624 350.56 -89.8624 -11858.8 414.035 363.497 409.87 -13165.3 GPRESSURE: 579400 275.321 -15.6721 249.349 49.3341 501.13 119.69 23.2676 -71.4444 -1166.04 PRESSAVG: 579400 523.259 -21.7928 177.558 -21.7928 860.381 153.435 187.664 154.561 -1347.8 GPRESSAVG: 579400 510.927 -23.0737 181.738 -3.94526 863.767 159.162 188.546 142.015 -1341.71 ENERGY: 579400 6505.1727 12092.1400 5009.1782 245.4848 -113170.5857 1222.4798 3.9460 0.0000 35109.5116 -52982.6726 307.6077 -88092.1842 -52799.4821 308.7673 -12379.7098 -129.8619 457253.2026 11.9484 10.9952 SMD 579500 -6.88419 -12.7651 0.794727 0 0 -420.948 PRESSURE: 579500 -11413.9 -54.8354 304.671 -54.8354 -11547.3 389.099 310.219 381.042 -12650.5 GPRESSURE: 579500 758.14 -68.295 188.829 -247.299 804.749 70.5012 78.1291 91.3375 -937.148 PRESSAVG: 579500 452.011 -158.571 99.5468 -158.571 666.844 106.227 110.368 98.1646 -1169.27 GPRESSAVG: 579500 447.444 -154.876 103.28 -164.685 666.662 103.515 103.993 100.796 -1172.48 ENERGY: 579500 6340.4652 12263.5495 5032.7063 246.5728 -113474.6379 1458.8771 3.5328 0.0000 35162.6953 -52966.2389 308.0737 -88128.9342 -52782.3620 308.9922 -11870.5730 208.5803 457066.2682 -16.8038 -19.4580 SMD 579600 -6.6767 -12.4511 1.0706 0 0 -517.132 PRESSURE: 579600 -12103.2 -285.542 290.153 -285.542 -11810.9 116.582 283.573 118.532 -13200.8 GPRESSURE: 579600 401.257 -348.073 101.544 -292.269 549.379 -21.2418 -17.4832 -84.619 -975.447 PRESSAVG: 579600 457.758 -67.9728 103.568 -67.9728 733.349 99.5242 103.311 98.1619 -1247.68 GPRESSAVG: 579600 465.497 -69.5587 105.669 -70.6629 733.696 106.453 106.286 90.9214 -1248.68 ENERGY: 579600 6375.4424 12061.8391 4991.2294 232.3177 -113578.3713 1310.2502 1.7337 0.0000 35554.0215 -53051.5373 311.5022 -88605.5588 -52859.9322 309.2332 -12371.6266 -8.2704 455445.6117 -18.8573 -16.4943 SMD 579700 -6.92175 -12.9672 1.00822 0 0 -495.81 PRESSURE: 579700 -11870.5 92.4154 308.387 92.4154 -11097.7 -25.6568 311.219 -27.0947 -13441.1 GPRESSURE: 579700 395.373 99.9348 104.077 206.391 915.788 -40.8005 6.84343 9.63042 -1246.45 PRESSAVG: 579700 448.364 -44.9041 99.719 -44.9041 872.695 194.665 100.101 194.242 -1246.26 GPRESSAVG: 579700 444.971 -50.7981 104.156 -42.7851 865.478 200.352 101.839 206.639 -1242.78 ENERGY: 579700 6393.6610 12155.2450 5031.9756 229.5901 -113002.9699 907.0786 2.5971 0.0000 35277.6294 -53005.1931 309.0806 -88282.8225 -52819.5730 309.5851 -12136.4243 21.5713 456239.1507 24.9324 22.5579 SMD 579800 -6.76865 -12.6745 1.18132 0 0 -556.289 PRESSURE: 579800 -11778.3 -287.58 402.805 -287.58 -11685.1 167.207 406.364 158.422 -13685.8 GPRESSURE: 579800 511.462 -153.674 119.919 23.739 539.177 86.8852 97.1085 118.29 -1215.91 PRESSAVG: 579800 399.102 -70.6179 29.9676 -70.6179 897.501 94.961 31.2889 90.6481 -1196.7 GPRESSAVG: 579800 413.369 -60.6407 15.0135 -75.096 891.894 83.5643 34.9097 88.1252 -1196.3 ENERGY: 579800 6445.8472 12126.8079 5030.2300 245.0971 -113495.5649 1234.2218 1.7827 0.0000 35452.9850 -52958.5933 310.6170 -88411.5783 -52770.9673 309.5959 -12383.0387 -55.0892 454361.2365 33.3008 36.3198 SMD 579900 -6.86414 -12.5991 0.812802 0 0 -428.617 PRESSURE: 579900 -11682.3 -252.273 554.226 -252.273 -10903.2 587.33 565.756 577.628 -13260.1 GPRESSURE: 579900 484.169 34.9775 151.788 65.742 911.561 248.797 446.877 382.778 -949.734 PRESSAVG: 579900 524.803 -42.3743 190.561 -42.3743 681.161 118.337 198.827 109.187 -1278.67 GPRESSAVG: 579900 519.12 -50.2956 209.385 -38.5866 687.81 112.411 191.395 111.633 -1274.78 ENERGY: 579900 6267.0716 12270.8701 5046.4497 243.8387 -113298.7826 1214.1313 1.4179 0.0000 35335.4809 -52919.5224 309.5875 -88255.0033 -52727.8808 309.7724 -11948.5107 148.6652 454731.5020 -24.2339 -22.6159 SMDTITLE: TS CURRENT_POSITION FORCE SMD 580000 -6.59283 -12.6807 0.941924 0 0 -473.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 580000 -11779.7 14.1761 297.464 14.1761 -11335.8 245.784 312.118 232.595 -13154.2 GPRESSURE: 580000 635.809 159.888 17.7479 195.818 571.865 139.195 219.367 68.1905 -1138.99 PRESSAVG: 580000 441.244 -68.753 120.668 -68.753 675.189 -17.6635 131.969 -28.9593 -1120.51 GPRESSAVG: 580000 450.919 -71.5548 111.086 -73.4604 675.923 -4.77944 135.552 -27.6833 -1133.1 TIMING: 580000 CPU: 13231.4, 0.0229086/step Wall: 13231.4, 0.0229086/step, 34.4901 hours remaining, 176.097656 MB of memory 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 6425.5143 12291.0770 4997.1253 250.3280 -113201.0504 1176.7079 1.5127 0.0000 35103.7914 -52954.9937 307.5576 -88058.7851 -52774.6655 309.8946 -12089.9002 22.8955 455692.3243 -1.3574 -2.0866 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 -6.82601 -12.6699 0.737416 0 0 -403.123 PRESSURE: 580100 -12446.9 67.9713 124.677 67.9713 -11498.7 3.38035 144.96 -1.86374 -13623.3 GPRESSURE: 580100 240.85 55.9734 -24.6596 105.036 656.201 114.672 -66.0794 39.115 -1360.66 PRESSAVG: 580100 670.232 -85.2889 -29.1215 -85.2889 654.02 1.86461 -11.4211 -7.0392 -1289.62 GPRESSAVG: 580100 656.887 -86.9193 -21.3979 -81.8508 662.334 -3.20369 -12.5415 -3.94543 -1285.05 ENERGY: 580100 6488.8779 12270.2163 5067.0775 247.3154 -113548.7071 1173.6678 3.8783 0.0000 35344.7721 -52952.9018 309.6689 -88297.6738 -52769.4962 309.4708 -12522.9387 -154.5348 455029.4261 11.5453 11.3889 SMD 580200 -6.47574 -12.4397 0.929659 0 0 -470.254 PRESSURE: 580200 -11510 13.2164 -42.2231 13.2164 -10939.3 -77.18 -24.1329 -78.1787 -13641.7 GPRESSURE: 580200 1040.38 -139.287 -123.682 -21.4395 965.595 73.5845 49.3148 -105.376 -1126.24 PRESSAVG: 580200 514.508 -65.3549 -2.76823 -65.3549 704.3 124.791 16.4616 124.891 -1301.13 GPRESSAVG: 580200 522.99 -68.2563 -8.50104 -71.5795 696.893 134.836 16.2224 114.737 -1301.3 ENERGY: 580200 6476.0897 12203.4938 5056.9065 239.4031 -113619.9006 1261.7250 3.7292 0.0000 35495.2544 -52883.2988 310.9873 -88378.5532 -52693.3152 310.1599 -12030.3417 293.2436 454550.5450 -27.4405 -27.1385 LDB: ============= START OF LOAD BALANCING ============== 13244.7 LDB: ============== END OF LOAD BALANCING =============== 13244.7 SMD 580300 -6.64827 -12.4978 1.09399 0 0 -527.691 PRESSURE: 580300 -11729.1 -161.118 122.172 -161.118 -11291.6 236.309 138.686 240.504 -13243.1 GPRESSURE: 580300 422.629 3.77354 100.794 114.394 575.329 289.083 124.377 154.836 -1103.8 PRESSAVG: 580300 514.27 -58.1155 -32.6638 -58.1154 695.46 156.408 -12.4935 152.43 -1192.87 GPRESSAVG: 580300 504.303 -50.3997 -17.0828 -49.8293 692.715 145.693 -9.81534 150.111 -1190.03 ENERGY: 580300 6359.5583 12278.6413 5043.3861 258.1456 -112831.7758 941.7150 3.0530 0.0000 35046.4820 -52900.7946 307.0555 -87947.2766 -52718.4294 309.8392 -12087.9250 -35.2816 456061.6335 5.6196 2.3281 LDB: ============= START OF LOAD BALANCING ============== 13247 LDB: TIME 13247 LOAD: AVG 1.56937 MAX 1.6235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28976 LDB: TIME 13247 LOAD: AVG 1.56937 MAX 1.6235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28976 LDB: ============== END OF LOAD BALANCING =============== 13247 SMD 580400 -6.67458 -12.5743 1.24521 0 0 -580.569 PRESSURE: 580400 -11669.6 20.8747 -7.13647 20.8747 -12043.4 -137.225 5.8553 -132.526 -13209.5 GPRESSURE: 580400 845.153 81.2653 -82.5293 20.1377 401.38 44.1959 -131.961 74.1198 -956.917 PRESSAVG: 580400 524.042 -33.7023 -2.06239 -33.7023 575.798 39.3292 14.9659 40.953 -1173.54 GPRESSAVG: 580400 521.289 -28.4861 -17.1199 -30.8694 589.455 36.3384 15.9056 38.2897 -1175.2 ENERGY: 580400 6373.5931 12213.7874 5014.6428 255.1642 -113395.1006 1233.7586 2.7610 0.0000 35325.9764 -52975.4171 309.5042 -88301.3935 -52788.8382 308.5424 -12307.5098 96.5384 455698.1622 -24.5669 -21.4843 SMD 580500 -6.72494 -12.7393 1.27327 0 0 -590.666 PRESSURE: 580500 -11915.5 -80.3264 180.232 -80.3264 -11800.9 236.635 192.709 236.742 -12994.5 GPRESSURE: 580500 419.353 42.2582 96.7869 115.895 229.277 307.423 165.019 77.6252 -978.561 PRESSAVG: 580500 662.444 -6.35994 -4.10523 -6.35994 638.397 106.598 9.58392 109.936 -1242.84 GPRESSAVG: 580500 667.158 -7.8358 -4.71451 -11.0992 630.881 113.617 -0.854858 112.744 -1246.31 ENERGY: 580500 6347.1477 12168.9671 4998.3114 263.8937 -113159.7069 1071.5727 2.3398 0.0000 35385.1025 -52922.3720 310.0223 -88307.4744 -52734.3818 309.5982 -12236.9721 -109.9770 455750.7540 19.3325 17.2433 SMD 580600 -6.73133 -12.5713 1.25275 0 0 -583.884 PRESSURE: 580600 -11101.8 -533.502 -134.684 -533.502 -11317.2 506.501 -126.995 511.727 -13051 GPRESSURE: 580600 819.109 -319.828 15.8103 -267.862 775.957 305.318 -89.5824 208.167 -851.051 PRESSAVG: 580600 554.048 -115.738 76.3809 -115.738 533.843 59.1243 86.3833 61.1224 -1203.45 GPRESSAVG: 580600 550.799 -110.346 75.309 -121.397 529.435 53.1759 94.6752 68.6015 -1199.78 ENERGY: 580600 6318.9313 12219.7367 5045.6017 264.8711 -113235.6607 1211.5715 1.4582 0.0000 35341.1964 -52832.2937 309.6376 -88173.4901 -52644.8232 308.9067 -11823.3471 248.0052 457022.3050 -38.5200 -39.8476 SMD 580700 -6.66193 -12.7147 1.08521 0 0 -526.029 PRESSURE: 580700 -11908.5 136.94 -134.95 136.94 -11652 240.085 -119.222 241.762 -13049.6 GPRESSURE: 580700 93.4566 -25.5348 114.99 49.2982 585.003 65.8924 41.5553 38.2882 -1129.4 PRESSAVG: 580700 589.761 -12.7044 163.905 -12.7044 534.22 188.457 175.485 190.836 -1075.77 GPRESSAVG: 580700 596.748 -24.5144 154.818 -6.83077 538.033 189.587 179.982 195.405 -1074.1 ENERGY: 580700 6384.1211 12267.0121 5042.7396 236.5644 -113282.0463 1123.1363 1.7417 0.0000 35288.7850 -52937.9460 309.1784 -88226.7311 -52751.3833 309.5146 -12203.3706 -150.3149 456964.9516 16.0699 20.2257 SMD 580800 -6.97647 -12.7018 1.18121 0 0 -559.725 PRESSURE: 580800 -11933.9 -41.7949 -63.8552 -41.7949 -12173 492.895 -50.6771 506.025 -13921.7 GPRESSURE: 580800 -95.7472 -124.061 39.8259 -94.7087 96.0073 200.923 91.1955 391.793 -1853.38 PRESSAVG: 580800 543.069 -18.4748 2.91454 -18.4748 625.588 191.334 13.0364 200.94 -1271.2 GPRESSAVG: 580800 531.901 -11.7167 13.8719 -25.444 627.511 187.946 5.64384 201.893 -1272.6 ENERGY: 580800 6430.2468 12177.2604 5002.0691 242.0596 -113004.1919 869.3933 3.8072 0.0000 35343.4997 -52935.8557 309.6578 -88279.3554 -52737.7499 308.8748 -12676.2240 -617.7075 457816.5416 -34.1799 -37.7311 SMD 580900 -6.59316 -12.7232 1.20049 0 0 -566.773 PRESSURE: 580900 -11379.5 -411.138 67.2861 -411.138 -12246.1 180.51 82.386 188.703 -13057.4 GPRESSURE: 580900 795.03 -214.34 -91.0375 -191.525 172.443 118.055 118.904 272.096 -908.188 PRESSAVG: 580900 499.888 -48.0962 109.534 -48.0962 592.008 102.164 124.591 114.591 -1136.55 GPRESSAVG: 580900 512.22 -44.5818 103.904 -36.7555 593.683 108.906 131.5 112.766 -1139.01 ENERGY: 580900 6446.8488 12239.6357 5008.8423 251.7314 -113522.9747 1282.7962 3.5084 0.0000 35343.0136 -52946.5984 309.6535 -88289.6119 -52757.5408 309.5621 -12227.6804 19.7620 457089.5117 -14.8849 -11.0360 SMD 581000 -6.86059 -12.8182 1.25513 0 0 -586.099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 581000 -11678.6 -188.276 -75.0416 -188.276 -12206.1 398.534 -61.1437 416.891 -13713 GPRESSURE: 581000 614.176 -116.041 -3.34315 -53.8414 147.117 473.265 53.6758 436.625 -1494.03 PRESSAVG: 581000 588.6 -77.2224 63.2178 -77.2224 602.37 75.471 71.1404 94.8603 -1221.6 GPRESSAVG: 581000 588.226 -83.0141 64.6196 -85.7811 603.364 72.917 71.8066 94.6423 -1226.19 TIMING: 581000 CPU: 13254.3, 0.0228527/step Wall: 13254.3, 0.0228527/step, 34.3996 hours remaining, 176.097656 MB of memory 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 6434.2029 12216.9830 5012.4497 250.9390 -113131.3108 1096.5632 2.8245 0.0000 35189.5035 -52927.8450 308.3085 -88117.3484 -52744.8728 309.1487 -12532.5750 -244.2453 456698.3849 -10.2088 -11.5329 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 -6.73001 -12.5499 1.03111 0 0 -508.624 PRESSURE: 581100 -11981.2 96.2233 -71.4073 96.2233 -11863.7 186.272 -63.3938 202.418 -13173.1 GPRESSURE: 581100 426.73 288.641 136.567 138.985 418.442 287.515 139.309 339.408 -1005.38 PRESSAVG: 581100 521.842 -23.8853 -43.3116 -23.8853 744.918 167.756 -31.4353 181.13 -1281.29 GPRESSAVG: 581100 521.235 -25.3067 -44.3293 -25.2179 733.839 176.165 -39.1147 172.362 -1273.08 ENERGY: 581100 6389.5623 12291.2494 4984.7741 249.0680 -113130.4461 1160.2228 2.9936 0.0000 35146.9102 -52905.6657 307.9354 -88052.5759 -52717.9675 309.3762 -12339.3421 -53.4029 455646.0580 -4.8442 -6.0008 SMD 581200 -6.37287 -12.6228 0.854436 0 0 -447.596 PRESSURE: 581200 -12006.7 -442.569 -180.919 -442.569 -11051.4 46.0127 -165.905 43.7796 -13321.7 GPRESSURE: 581200 532.28 -349.363 -227.747 -188.414 1136.12 -20.9561 133.877 14.3407 -971.605 PRESSAVG: 581200 491.67 -31.7371 -2.70203 -31.7371 668.927 152.979 7.09204 163.761 -1124.37 GPRESSAVG: 581200 490.687 -27.3447 -5.18984 -24.6261 675.981 150.01 16.6923 175.849 -1129.79 ENERGY: 581200 6386.4015 12391.1777 5073.7310 249.0837 -113386.1356 1288.7281 1.9429 0.0000 35102.0486 -52893.0222 307.5423 -87995.0708 -52706.2171 309.0393 -12126.5810 232.2664 455523.4923 12.0746 12.2934 SMD 581300 -6.46574 -12.4801 1.11345 0 0 -537.923 PRESSURE: 581300 -12239.8 -133.687 170.842 -133.687 -11567.6 139.151 181.66 150.427 -13459.9 GPRESSURE: 581300 205.058 -155.249 222.952 -40.4111 599.813 416.898 145.835 236.283 -1426.93 PRESSAVG: 581300 433.851 -16.2082 -40.4839 -16.2082 672.205 121.469 -31.5987 130.742 -1135.38 GPRESSAVG: 581300 430.692 -19.3784 -37.1716 -25.5804 668.71 117.306 -28.6444 124.48 -1135.32 ENERGY: 581300 6435.5614 12217.9966 5069.2447 243.0294 -113269.3538 1078.5411 1.9747 0.0000 35355.4967 -52867.5092 309.7629 -88223.0059 -52684.0720 309.3694 -12422.4143 -207.3533 455146.6853 -9.7751 -11.9733 SMD 581400 -6.46119 -12.383 0.836931 0 0 -442.21 PRESSURE: 581400 -11490.8 44.3956 -233.736 44.3956 -11076.4 -360.603 -225.94 -352.477 -13023.5 GPRESSURE: 581400 668.894 169.9 -127.339 232.803 1031.64 -34.4106 -237.452 76.3227 -878.397 PRESSAVG: 581400 417.283 91.1294 110.595 91.1294 789.972 85.4218 119.229 92.7699 -1124.8 GPRESSAVG: 581400 427.445 93.452 115.18 88.7546 782.703 87.8501 104.958 91.4724 -1125.66 ENERGY: 581400 6384.1607 12364.9043 4989.4841 242.5616 -113263.9967 1037.2402 1.8725 0.0000 35393.7611 -52850.0123 310.0981 -88243.7733 -52664.5484 309.7805 -11863.5661 274.0445 455133.2375 27.4856 28.1625 SMD 581500 -6.44288 -12.287 1.02771 0 0 -508.834 PRESSURE: 581500 -11968.2 -18.2233 -10.1529 -18.2233 -11228.8 68.3559 5.23103 75.6459 -13416.2 GPRESSURE: 581500 484.52 113.594 -23.6679 -55.2163 1015.53 127.466 -49.3326 180.904 -1153.57 PRESSAVG: 581500 403.022 40.4384 115.025 40.4384 610.037 10.2052 125.84 19.7926 -1104.45 GPRESSAVG: 581500 392.766 45.7218 102.873 47.7884 625.846 13.1801 123.965 25.6788 -1098.12 ENERGY: 581500 6364.2793 12388.8306 5047.8626 249.2248 -113426.6803 1124.7095 1.8041 0.0000 35389.6766 -52860.2930 310.0623 -88249.9695 -52670.2962 310.3325 -12204.4190 115.4934 454815.8313 -30.4635 -26.5012 SMD 581600 -6.4407 -12.4596 1.01824 0 0 -505.889 PRESSURE: 581600 -11649.5 -169.704 131.153 -169.704 -11187.8 -60.0063 154.677 -55.5631 -13582.7 GPRESSURE: 581600 701.217 -10.1618 37.7794 -125.377 956.188 -91.0043 101.311 -106.511 -1310.71 PRESSAVG: 581600 538.279 8.01375 4.5088 8.01375 654.361 103.969 23.8034 105.439 -1103.34 GPRESSAVG: 581600 543.956 2.85719 20.3642 6.60854 647.941 105.621 25.1382 93.528 -1100.16 ENERGY: 581600 6341.4660 12247.8514 4999.0603 249.7792 -113662.2081 1410.4379 2.4332 0.0000 35564.7732 -52846.4070 311.5964 -88411.1802 -52655.2021 310.2409 -12140.0038 115.5657 455374.2149 29.7671 30.5784 SMD 581700 -6.63645 -12.5351 0.858392 0 0 -450.707 PRESSURE: 581700 -12235.7 -183.062 285.871 -183.062 -11699.7 -237.423 297.741 -231.182 -13203.3 GPRESSURE: 581700 124.853 -202.246 231.012 -155.612 591.083 -197.532 225.979 -52.8467 -1190.69 PRESSAVG: 581700 428.698 -44.503 97.6343 -44.503 812.666 -8.02591 115.991 -2.05794 -1124.28 GPRESSAVG: 581700 418.517 -49.2863 91.399 -47.8847 806.857 -21.2924 134.308 8.46374 -1124.53 ENERGY: 581700 6483.9221 12364.1293 5052.5944 266.4247 -113176.7388 1183.5053 1.1444 0.0000 35020.3775 -52804.6410 306.8268 -87825.0186 -52619.6683 309.9228 -12379.5450 -158.2505 456035.4248 39.0274 33.6145 SMD 581800 -6.57152 -12.3928 1.30942 0 0 -607.74 PRESSURE: 581800 -11994 45.7149 -48.9739 45.7149 -11438.1 18.2828 -36.9403 26.6857 -13584 GPRESSURE: 581800 275.42 155.646 -178.814 59.8933 787.115 201.897 -164.716 121.475 -1442.78 PRESSAVG: 581800 475.483 20.7611 16.6404 20.7611 739.277 -29.5539 28.0645 -22.9244 -1219.82 GPRESSAVG: 581800 476.758 27.7586 8.43616 22.2193 746.854 -18.5459 19.7655 -31.5239 -1232.95 ENERGY: 581800 6361.3671 12394.4607 4987.3422 243.7715 -113554.3603 1435.7105 1.3078 0.0000 35353.1613 -52777.2392 309.7424 -88130.4005 -52584.9540 310.2592 -12338.7250 -126.7482 455734.9018 -1.6860 -3.1110 SMD 581900 -6.52913 -12.5735 1.07839 0 0 -527.829 PRESSURE: 581900 -11832.8 184.546 133.894 184.546 -11188.6 42.922 147.651 49.2573 -13172 GPRESSURE: 581900 548.573 -73.9295 1.27601 91.3663 818.977 -15.7757 60.297 -13.9215 -1001.53 PRESSAVG: 581900 408.814 -25.9953 55.9896 -25.9953 772.624 88.4264 73.0613 95.4877 -1079.78 GPRESSAVG: 581900 411.209 -37.2403 60.9381 -26.9517 766.357 87.6828 70.573 105.892 -1077.7 ENERGY: 581900 6427.6039 12275.6869 5007.1551 235.2642 -113414.9643 1250.5402 1.5728 0.0000 35474.6149 -52742.5264 310.8065 -88217.1413 -52546.4030 309.5751 -12064.4862 122.0083 456004.8929 33.8846 33.2901 SMD 582000 -6.67107 -12.4346 1.04678 0 0 -517.193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 582000 -11517.6 -157.847 -507.532 -157.847 -11637.4 -133.424 -498.463 -129.871 -13454.9 GPRESSURE: 582000 560.11 10.8978 -187.648 -198.733 561.228 -200.557 -238.531 -112.521 -1372.9 PRESSAVG: 582000 443.73 -23.7243 -58.411 -23.7243 766.166 4.56519 -48.3889 9.25342 -1157.35 GPRESSAVG: 582000 442.193 -29.4178 -55.6678 -25.8081 777.429 2.79415 -45.5143 -0.360996 -1153.63 TIMING: 582000 CPU: 13277.1, 0.0227993/step Wall: 13277.1, 0.0227993/step, 34.313 hours remaining, 176.097656 MB of memory 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 6461.9352 12204.9456 4976.1116 256.3354 -113460.0539 1257.4915 3.2130 0.0000 35504.7709 -52795.2506 311.0707 -88300.0215 -52603.8695 310.6591 -12203.3171 -83.8536 455449.3293 17.5154 21.9965 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 -6.60336 -12.5838 0.953963 0 0 -485.298 PRESSURE: 582100 -11516 -155.104 -28.609 -155.104 -10986.3 201.478 -15.3529 202.167 -12777.9 GPRESSURE: 582100 598.654 -48.8443 79.36 -189.595 1102.1 286.414 73.873 161.899 -1013.67 PRESSAVG: 582100 419.558 -5.50882 -78.7001 -5.50882 817.471 -17.8924 -67.7962 -20.5299 -1214.84 GPRESSAVG: 582100 422.858 13.1824 -79.5722 -0.163457 811.09 -12.7765 -70.7321 -17.687 -1215.8 ENERGY: 582100 6409.5655 12335.6663 5011.2581 250.0435 -113327.5966 1292.4716 3.3717 0.0000 35221.0558 -52804.1642 308.5850 -88025.2200 -52619.6541 310.2116 -11760.1081 229.0290 454998.4733 7.3947 6.0505 SMD 582200 -6.86998 -12.4986 1.1323 0 0 -547.6 PRESSURE: 582200 -11829 -112.285 199.503 -112.285 -11186.3 -100.589 202.87 -88.8425 -13571.4 GPRESSURE: 582200 296.254 -230.313 105.787 -197.242 841.427 -113.494 85.4197 -48.5021 -1425.98 PRESSAVG: 582200 395.017 -21.3907 25.2666 -21.3907 731.581 6.51618 33.0175 15.8881 -1122.42 GPRESSAVG: 582200 398.781 -26.5106 24.9394 -10.5654 740.532 4.62789 25.6449 19.5094 -1122.22 ENERGY: 582200 6410.2397 12366.9795 5013.8207 235.1640 -113540.3603 1331.3930 3.1417 0.0000 35431.0499 -52748.5716 310.4248 -88179.6215 -52558.2150 310.0374 -12195.5471 -96.1005 454795.4086 1.3940 5.6969 SMD 582300 -6.67027 -12.6313 1.07236 0 0 -527.124 PRESSURE: 582300 -11529.9 84.3972 297.302 84.3972 -11639.9 194.79 297.226 203.417 -13389.9 GPRESSURE: 582300 492.997 19.942 171.4 1.0963 539.25 142.625 102.636 162.369 -1291.49 PRESSAVG: 582300 485.683 -123.681 93.5663 -123.681 785.131 47.8432 97.8148 56.1084 -1268.42 GPRESSAVG: 582300 487.561 -118.789 96.3149 -138.138 775.564 34.4175 92.6643 56.0786 -1259.63 ENERGY: 582300 6440.6966 12413.7424 5052.9723 270.3411 -113274.9232 1068.9330 1.1849 0.0000 35198.1917 -52828.8612 308.3847 -88027.0529 -52640.9152 310.5238 -12186.5725 -86.4139 455714.5249 0.7978 1.1660 SMD 582400 -6.87472 -12.5959 1.20563 0 0 -573.767 PRESSURE: 582400 -12636.9 -10.2065 22.6753 -10.2065 -11480.2 -81.627 22.1355 -78.2301 -13865.3 GPRESSURE: 582400 55.9962 11.5762 -73.0088 30.4325 878.275 302.132 121.395 266.335 -1417.33 PRESSAVG: 582400 425.736 -87.4905 9.38962 -87.4905 778.033 -22.3829 10.3957 -16.9164 -1183.72 GPRESSAVG: 582400 424.552 -99.1909 4.58813 -84.4314 772.844 -14.705 22.9129 -6.48546 -1184.79 ENERGY: 582400 6554.1692 12272.8839 5011.9229 244.2033 -113515.6687 1211.0479 0.8975 0.0000 35327.7202 -52892.8238 309.5195 -88220.5439 -52707.2057 310.2736 -12660.8041 -161.0207 454814.9863 6.6839 4.2008 SMD 582500 -6.63841 -12.4795 1.06914 0 0 -526.701 PRESSURE: 582500 -12090 -136.807 -270.815 -136.807 -11953.1 -227.167 -262.639 -223.363 -13527.5 GPRESSURE: 582500 337.742 -42.5316 -87.5347 -21.2539 462.191 -137.204 -247.225 77.4467 -1207.82 PRESSAVG: 582500 364.234 -80.2758 -27.0418 -80.2758 772.115 -43.1312 -24.1155 -39.1916 -1094.92 GPRESSAVG: 582500 355.674 -85.3122 -15.3314 -79.9577 775.571 -39.2321 -25.95 -49.3582 -1097.73 ENERGY: 582500 6503.3200 12393.4369 4997.4703 238.6005 -113219.4206 1153.3436 1.3665 0.0000 35106.5710 -52825.3118 307.5819 -87931.8828 -52644.6596 309.8778 -12523.5342 -135.9619 455961.4819 13.8086 11.1723 SMD 582600 -6.89069 -12.5084 0.711505 0 0 -402.806 PRESSURE: 582600 -11694.4 117.281 6.25735 117.281 -11037.2 -178.451 14.3013 -181.711 -12802.8 GPRESSURE: 582600 753.821 12.8597 136.032 -161.052 1191.77 -98.7364 -9.83535 14.7771 -508.409 PRESSAVG: 582600 383.959 -67.8975 -11.0188 -67.8975 719.776 -22.1973 -2.58966 -19.8149 -1110.27 GPRESSAVG: 582600 376.736 -51.0697 -21.6041 -73.9481 728.048 -26.758 -5.35522 -13.2408 -1118.23 ENERGY: 582600 6477.4788 12224.5532 5031.7794 258.5892 -113594.3648 1516.4079 1.5546 0.0000 35290.0429 -52793.9588 309.1894 -88084.0017 -52608.7765 310.5170 -11844.8024 479.0594 455055.1927 -2.1773 -4.4831 SMD 582700 -6.90837 -12.3811 0.862355 0 0 -455.558 PRESSURE: 582700 -11416.4 -115 -51.121 -115 -11386.3 -423.912 -44.8336 -425.997 -12331.4 GPRESSURE: 582700 806.682 -258.312 126.49 -49.517 734.491 -76.3803 51.3488 -130.424 -366.41 PRESSAVG: 582700 363.741 4.89477 122.115 4.89477 737.007 -11.0428 130.717 -14.1676 -1121.83 GPRESSAVG: 582700 369.452 4.84355 128.729 10.2527 732.058 -0.575795 129.915 -32.1008 -1129.67 ENERGY: 582700 6470.0634 12287.0701 5026.8133 258.8893 -113617.8042 1497.0475 0.9638 0.0000 35295.0173 -52781.9395 309.2330 -88076.9568 -52594.1129 310.2247 -11711.3462 391.5879 455691.9213 -7.0261 -9.3867 SMD 582800 -6.98901 -12.6681 0.872899 0 0 -459.569 PRESSURE: 582800 -12025 132.543 306.037 132.543 -11811.2 -176.241 314.4 -175.232 -13344.1 GPRESSURE: 582800 -7.35655 -8.77026 376.563 -155.652 143.654 -90.0023 337.446 -131.762 -1339.03 PRESSAVG: 582800 400.744 6.72205 -25.1472 6.72205 651.067 -89.6597 -17.1865 -87.729 -1129.31 GPRESSAVG: 582800 410.645 1.10229 -22.2379 12.4066 647.195 -105.656 -7.33327 -80.7622 -1123.94 ENERGY: 582800 6507.6247 12322.2639 4998.4279 272.4814 -113459.1765 1183.9537 0.7381 0.0000 35404.0254 -52769.6614 310.1881 -88173.6869 -52587.3763 310.7526 -12393.4313 -400.9098 456466.2873 -25.8320 -22.0327 SMD 582900 -6.54373 -12.1371 0.819814 0 0 -441.474 PRESSURE: 582900 -11475.4 12.1786 46.8116 12.1786 -10806.5 159.578 49.0204 158.806 -12817.4 GPRESSURE: 582900 560.507 -45.5623 43.0793 -83.4238 824.033 134.917 172.136 71.8213 -1012.02 PRESSAVG: 582900 416.854 60.8085 38.1644 60.8085 602.724 -91.4998 42.2654 -91.1649 -992.486 GPRESSAVG: 582900 407.874 59.5776 30.7109 46.9393 603.203 -89.96 27.0105 -87.4719 -984.34 ENERGY: 582900 6419.3931 12285.2722 4999.2273 257.2966 -113391.0363 1257.7997 0.8192 0.0000 35400.5299 -52770.6982 310.1574 -88171.2281 -52588.1906 310.6556 -11699.7791 124.1727 456674.2069 9.0310 8.9124 SMD 583000 -6.29279 -12.2238 0.567484 0 0 -354.164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 583000 -11532.6 344.022 -118.279 344.022 -11482.8 -342.196 -111.47 -343.197 -12799.4 GPRESSURE: 583000 481.906 293.334 -81.0557 166.679 309.716 -80.3209 -80.7993 -249.661 -821.447 PRESSAVG: 583000 552.75 -20.3626 8.26437 -20.3626 551.033 -187.478 14.8199 -187.009 -1109.71 GPRESSAVG: 583000 549.013 -24.0306 0.523326 -18.5631 561.014 -184.021 32.0839 -186.903 -1109.25 TIMING: 583000 CPU: 13299.9, 0.0227901/step Wall: 13299.9, 0.0227901/step, 34.2928 hours remaining, 176.097656 MB of memory 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 6469.6304 12229.6633 5030.3392 262.0760 -113188.5101 1151.4708 2.6942 0.0000 35325.2368 -52717.3994 309.4978 -88042.6361 -52527.6878 309.9376 -11938.2801 -9.9416 455584.1955 -1.9750 0.2601 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 -6.37484 -12.0974 1.00181 0 0 -505.393 PRESSURE: 583100 -12259.9 308.658 -102.012 308.658 -11552.3 -116.078 -96.9631 -111.321 -13436.7 GPRESSURE: 583100 51.601 223.031 -2.5722 162.787 368.172 27.1088 -185.461 -92.1481 -1305.99 PRESSAVG: 583100 492.441 -57.2737 -2.18338 -57.2737 579.782 -70.599 4.10798 -70.1849 -1085.15 GPRESSAVG: 583100 503.728 -50.2237 12.3262 -55.7871 578.118 -61.2794 -12.0247 -71.5435 -1083.53 ENERGY: 583100 6460.8521 12485.5330 5006.1328 272.6935 -113210.2414 1037.6174 1.8980 0.0000 35271.3031 -52674.2115 309.0252 -87945.5147 -52489.7265 310.8107 -12416.2823 -295.4044 455744.0690 -4.3101 -0.5606 SMD 583200 -6.50177 -12.579 0.774061 0 0 -426.622 PRESSURE: 583200 -12203.3 -234.676 33.8283 -234.676 -11808.2 -118 37.5796 -110.093 -13458.4 GPRESSURE: 583200 371.806 -67.349 74.3861 116.653 580.354 -46.1666 -39.9663 -180.609 -1171.37 PRESSAVG: 583200 415.48 46.0006 -43.1505 46.0006 757.525 -43.6219 -38.6342 -37.6476 -1173.99 GPRESSAVG: 583200 415.517 46.9138 -54.106 42.4025 757.414 -51.2375 -28.7036 -35.8097 -1174.99 ENERGY: 583200 6536.4980 12456.6129 4985.2651 250.0800 -113640.2907 1252.3696 1.1318 0.0000 35569.7548 -52588.5785 311.6401 -88158.3333 -52401.3848 310.5138 -12489.9446 -73.0697 454513.0469 -0.3267 -0.6857 SMD 583300 -6.39153 -12.4618 0.869754 0 0 -460.213 PRESSURE: 583300 -12244.9 -123.937 -25.108 -123.937 -11595.4 198.136 -16.5809 207.274 -13477.9 GPRESSURE: 583300 456.166 -114.285 -4.9579 76.6888 797.718 163.361 -60.4434 182.129 -989.983 PRESSAVG: 583300 384.646 -67.6634 -39.3193 -67.6634 650.446 -10.5827 -32.5426 -4.00017 -1085.56 GPRESSAVG: 583300 378.952 -67.743 -32.6246 -62.3673 651.817 -7.82758 -37.5426 0.662699 -1084.36 ENERGY: 583300 6388.0020 12406.2250 5011.7855 246.5859 -113188.3688 1053.1605 1.6098 0.0000 35462.9708 -52618.0293 310.7045 -88081.0001 -52433.0226 311.2904 -12439.4100 87.9670 454162.7353 -16.8219 -17.8622 SMD 583400 -6.45165 -12.6697 0.938381 0 0 -484.401 PRESSURE: 583400 -12417.2 -160.04 -301.737 -160.04 -11206.2 5.60446 -292.97 9.97624 -13222.5 GPRESSURE: 583400 236.039 -33.7773 -327.732 -146.476 1088.01 170.029 -271.235 165.366 -844.487 PRESSAVG: 583400 402.734 -28.4461 -0.0211766 -28.4461 747.174 4.72951 11.0232 6.35722 -1080.81 GPRESSAVG: 583400 400.033 -27.9956 5.76149 -23.4022 737.071 5.52618 5.14328 -0.26098 -1079.64 ENERGY: 583400 6413.6257 12277.1106 5032.8157 250.3819 -113250.7092 1258.7619 2.5394 0.0000 35379.3714 -52636.1026 309.9720 -88015.4740 -52447.4432 310.0748 -12281.9547 159.8536 454380.2874 23.0341 19.1536 SMD 583500 -6.38443 -12.6311 1.29151 0 0 -607.423 PRESSURE: 583500 -11855 50.5594 188.039 50.5594 -10834.4 -524.877 193.5 -521.38 -12932.9 GPRESSURE: 583500 671.295 69.7903 29.1833 -40.8309 1190.31 -282.342 247.59 -258.398 -663.395 PRESSAVG: 583500 276.944 44.2211 6.97102 44.2211 800.056 -55.6161 12.272 -50.9531 -1053.18 GPRESSAVG: 583500 272.249 42.3206 2.55334 34.8269 798.188 -51.1858 8.98491 -50.3846 -1061.37 ENERGY: 583500 6490.0097 12499.7145 5004.0450 280.0407 -113414.9023 1275.0421 2.8679 0.0000 35338.3713 -52524.8111 309.6128 -87863.1824 -52338.5742 311.0701 -11874.0675 399.4023 454363.7244 7.9419 3.0228 SMD 583600 -6.27027 -12.3399 0.963431 0 0 -493.798 PRESSURE: 583600 -11806 -251.769 -76.389 -251.769 -10998.8 -473.28 -74.1878 -471.72 -13381.4 GPRESSURE: 583600 382.711 -273.3 182.272 -138.37 945.135 -211.101 -57.5258 -169.355 -1431.07 PRESSAVG: 583600 370.367 63.1967 -29.1278 63.1967 687.735 -11.5572 -25.5013 -11.2955 -1042.86 GPRESSAVG: 583600 384.843 54.7829 -32.6933 64.3755 686.597 -9.77917 -10.7785 -14.0841 -1047.44 ENERGY: 583600 6541.9950 12341.9576 5035.4186 265.7095 -113130.7312 1042.2188 1.9912 0.0000 35395.3048 -52506.1357 310.1116 -87901.4405 -52316.6024 311.4791 -12062.0502 -34.4066 453892.5020 5.0821 7.9993 SMD 583700 -6.27445 -12.2564 0.411438 0 0 -302.386 PRESSURE: 583700 -11943.7 -145.731 56.9119 -145.731 -11494.8 -208.975 56.332 -207.865 -13007.4 GPRESSURE: 583700 245.993 -35.2913 85.3309 -252.671 226.594 -160.078 149.105 -46.602 -1192.09 PRESSAVG: 583700 429.299 -67.5139 6.78699 -67.5139 756.67 -74.2323 9.0469 -69.9845 -1136.35 GPRESSAVG: 583700 415.348 -63.069 -1.06536 -68.8166 761.048 -75.8649 11.8596 -67.6877 -1126.82 ENERGY: 583700 6604.8392 12381.8323 4959.1250 272.8670 -112890.0931 846.5498 1.5816 0.0000 35246.9813 -52576.3169 308.8121 -87823.2982 -52389.6213 311.5604 -12148.6454 -239.8349 453992.7366 16.5394 16.5254 SMD 583800 -6.04489 -12.2615 0.5736 0 0 -359.067 PRESSURE: 583800 -11424.9 -151.022 128.977 -151.022 -10960.6 -212.914 129.013 -224.646 -13457.5 GPRESSURE: 583800 739.122 -26.5959 176.371 -105.305 813.735 -54.0865 -3.90134 -144.66 -1134.12 PRESSAVG: 583800 488.535 -60.178 -10.7835 -60.178 693.43 -65.3919 -10.8421 -70.8097 -1078.62 GPRESSAVG: 583800 494.702 -55.9457 -6.34632 -57.2729 693.016 -68.5544 -11.5405 -81.8838 -1074.44 ENERGY: 583800 6621.0522 12342.8319 5031.4621 266.7721 -113344.5337 1105.1905 1.6058 0.0000 35444.9150 -52530.7041 310.5463 -87975.6191 -52342.3252 311.0785 -11947.6757 139.5788 453858.3453 34.4492 37.7576 SMD 583900 -6.03462 -12.3419 0.604587 0 0 -370.179 PRESSURE: 583900 -12487.3 -225.66 13.8601 -225.66 -11699.5 161.436 19.9739 153.164 -13554.8 GPRESSURE: 583900 219.018 -105.641 50.5554 -273.214 707.004 375.824 97.0338 195.095 -1416.93 PRESSAVG: 583900 380.54 -142.724 2.00794 -142.724 686.065 -38.6125 4.25912 -46.7715 -1172.65 GPRESSAVG: 583900 392.204 -146.793 12.3919 -136.077 689.052 -37.4231 -1.20382 -29.4278 -1180.44 ENERGY: 583900 6529.2860 12316.5610 5055.1388 261.4162 -113058.8219 943.1653 1.7659 0.0000 35389.3322 -52562.1564 310.0593 -87951.4887 -52384.4737 311.5863 -12580.5305 -163.6354 454231.3817 -35.3484 -33.0613 SMD 584000 -6.53877 -12.252 0.384188 0 0 -293.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 584000 -12270.8 283.993 -375.33 283.993 -11201.6 -298.25 -372.309 -308.01 -13740.5 GPRESSURE: 584000 491.044 170.165 -351.18 -23.8942 835.213 -60.6459 -220.101 -91.5357 -1618.72 PRESSAVG: 584000 534.755 -44.9642 81.8697 -44.9642 758.022 -79.5024 85.0082 -86.4903 -1178.02 GPRESSAVG: 584000 526.458 -38.3065 74.4809 -41.5869 747.877 -77.8791 91.6132 -92.8798 -1176.15 TIMING: 584000 CPU: 13322.7, 0.0228079/step Wall: 13322.7, 0.0228079/step, 34.3133 hours remaining, 176.097656 MB of memory 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 6459.1436 12521.2329 5012.9303 258.4932 -113237.6001 1074.1651 4.7960 0.0000 35369.7342 -52537.1048 309.8876 -87906.8390 -52347.9876 311.1284 -12404.2908 -97.4882 454527.0246 38.2514 32.7293 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 -6.31427 -12.3273 0.582267 0 0 -363.12 PRESSURE: 584100 -11935.7 136.876 -464.105 136.876 -11480.1 -443.563 -464.828 -456.503 -13390.8 GPRESSURE: 584100 174.411 67.6105 -388.738 84.2317 752.785 -123.819 -319.695 -189.668 -1259.57 PRESSAVG: 584100 377.429 -30.1496 -79.5814 -30.1496 647.374 -150.937 -79.2485 -161.951 -1129.64 GPRESSAVG: 584100 373.623 -30.869 -77.3263 -34.3374 651.835 -152.597 -78.2875 -157.673 -1127.23 ENERGY: 584100 6573.9142 12344.7366 4988.2812 239.3643 -113309.6085 1140.8310 4.7562 0.0000 35504.8538 -52512.8713 311.0714 -88017.7251 -52326.1501 312.3616 -12268.8580 -110.7926 454996.8949 -34.9450 -33.9229 SMD 584200 -6.33121 -12.5996 0.951911 0 0 -491.88 PRESSURE: 584200 -11625.4 356.416 -36.4571 356.416 -11200 -244.758 -25.3041 -252.783 -12630.9 GPRESSURE: 584200 282.722 259.016 45.1163 193.785 838.961 -23.0773 -12.7019 -84.8058 -810.66 PRESSAVG: 584200 408.705 -18.7815 26.7595 -18.7815 649.44 -116.859 29.7537 -127.864 -1006.88 GPRESSAVG: 584200 403.137 -18.0437 22.3762 -13.4478 653.32 -120.996 19.6994 -131.413 -1008.51 ENERGY: 584200 6496.0724 12368.7393 5001.3632 245.9203 -113017.7238 1062.9176 3.2811 0.0000 35362.8069 -52476.6231 309.8269 -87839.4300 -52295.4268 310.9339 -11818.7534 103.6743 454755.3879 17.0891 15.9807 LDB: ============= START OF LOAD BALANCING ============== 13335.9 LDB: ============== END OF LOAD BALANCING =============== 13335.9 SMD 584300 -6.1979 -12.5279 1.18036 0 0 -571.589 PRESSURE: 584300 -12025.2 267.602 -31.6239 267.602 -11698.4 -443.363 -25.8548 -463.448 -12755.9 GPRESSURE: 584300 349.101 127.474 -53.6261 161.581 575.894 -269.491 -85.942 -334.74 -858.565 PRESSAVG: 584300 356.909 56.496 53.9765 56.496 623.055 -178.475 60.8052 -190.948 -1018.01 GPRESSAVG: 584300 366.971 45.3153 56.5591 58.0882 622.715 -173.514 65.4281 -179.233 -1010.83 ENERGY: 584300 6555.4228 12300.8247 5012.1431 288.2060 -113227.5809 1173.9230 3.1562 0.0000 35477.7663 -52416.1388 310.8341 -87893.9051 -52235.1891 311.9033 -12159.8272 22.1435 454874.8731 -12.6819 -7.0471 LDB: ============= START OF LOAD BALANCING ============== 13338.2 LDB: TIME 13338.2 LOAD: AVG 1.56897 MAX 1.63729 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28972 LDB: TIME 13338.2 LOAD: AVG 1.56897 MAX 1.63729 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28972 LDB: ============== END OF LOAD BALANCING =============== 13338.2 SMD 584400 -6.49442 -12.33 1.12577 0 0 -552.971 PRESSURE: 584400 -11506.4 -19.7314 331.689 -19.7314 -11727.5 -145.728 323.657 -155.957 -12943.1 GPRESSURE: 584400 811.446 90.1561 223.991 -59.4218 576.87 -138.41 71.2793 -223.5 -1179.5 PRESSAVG: 584400 407.487 27.5221 141.126 27.5221 594.029 -160.575 139.901 -177.858 -1031.89 GPRESSAVG: 584400 407.515 37.2342 133.422 12.8535 591.654 -163.378 148.408 -195.851 -1045.57 ENERGY: 584400 6419.0523 12390.0559 5020.8262 270.3660 -113310.6790 1123.2586 3.1116 0.0000 35564.0606 -52519.9479 311.5902 -88084.0085 -52325.0759 311.1128 -12058.9759 69.6053 454289.8984 -10.1242 -15.4678 SMD 584500 -6.75668 -12.1835 1.23155 0 0 -590.069 PRESSURE: 584500 -12265.3 -71.6401 -160.858 -71.6401 -11521.9 -363.259 -170.861 -360.033 -12723.6 GPRESSURE: 584500 230.494 148.534 -60.6402 98.0877 503.494 -138.958 -77.154 -34.9076 -908.17 PRESSAVG: 584500 440.194 -15.201 3.86341 -15.201 639.664 -56.6659 -6.98601 -63.125 -986.712 GPRESSAVG: 584500 438.405 -20.9356 13.441 -1.01715 632.294 -64.2099 -21.8514 -51.1938 -979.528 ENERGY: 584500 6534.3659 12380.3645 5044.4001 254.8120 -113200.9904 1113.4734 1.0527 0.0000 35468.0341 -52404.4876 310.7489 -87872.5217 -52213.6958 311.6871 -12170.2732 -58.0609 455242.1158 31.0486 30.3905 SMD 584600 -6.50527 -12.7082 0.746557 0 0 -421.931 PRESSURE: 584600 -12129.4 122.89 -272.981 122.89 -11985.8 -762.879 -283.037 -754.843 -12966.8 GPRESSURE: 584600 58.3266 265.593 -298.313 192.17 158.776 -322.665 -452.715 -247.353 -962.022 PRESSAVG: 584600 453.514 -23.0221 -22.9967 -23.0221 596.58 -131.764 -31.0655 -125.281 -1010.35 GPRESSAVG: 584600 453.996 -12.1853 -13.5518 -18.8258 607.27 -117.469 -30.1409 -123.901 -1009.52 ENERGY: 584600 6525.1462 12330.7618 5023.2965 268.5337 -113065.8691 1067.6867 1.8058 0.0000 35408.1477 -52440.4907 310.2242 -87848.6384 -52251.5911 310.9892 -12360.6780 -248.3065 455668.0507 13.2475 17.2482 SMD 584700 -6.63421 -12.5175 0.998046 0 0 -509.645 PRESSURE: 584700 -11898.5 -393.127 340.003 -393.127 -11227.1 120.706 328.398 120.138 -12931.2 GPRESSURE: 584700 205.017 -384.095 332.206 -382.453 791.356 271.127 294.852 299.286 -709.071 PRESSAVG: 584700 442.661 -12.2406 72.2797 -12.2406 705.184 -199.405 61.9358 -198.584 -1155.2 GPRESSAVG: 584700 435.578 -23.7944 69.5236 -18.1818 699.54 -211.19 55.9252 -204.542 -1159.65 ENERGY: 584700 6442.0191 12420.1711 5029.0784 260.9308 -113120.0185 1009.0422 2.7234 0.0000 35519.8372 -52436.2165 311.2027 -87956.0536 -52245.4705 311.6181 -12018.9254 95.7670 455207.8603 -2.4520 -8.1784 SMD 584800 -6.36511 -12.7068 1.391 0 0 -646.501 PRESSURE: 584800 -12218 -180.074 264.852 -180.074 -11608.3 -469.338 266.23 -475.398 -13111 GPRESSURE: 584800 130.228 -76.1355 162.251 -48.0256 669.314 -289.709 105.804 -480.924 -1107.33 PRESSAVG: 584800 452.495 95.5189 117.31 95.5189 609.958 -139.589 110.996 -141.922 -1036.13 GPRESSAVG: 584800 456.715 105.426 112.624 84.385 610.713 -138.335 111.223 -136.705 -1031.82 ENERGY: 584800 6497.7135 12156.5293 5047.3397 229.3296 -113004.1666 1075.9411 2.8399 0.0000 35405.5661 -52588.9073 310.2016 -87994.4734 -52395.7754 311.6595 -12312.4439 -102.5959 454453.8218 8.7758 11.8688 SMD 584900 -6.37528 -12.6438 1.43401 0 0 -661.791 PRESSURE: 584900 -11894.2 -237.019 110.341 -237.019 -11146.1 -77.5394 114.879 -81.306 -12918.7 GPRESSURE: 584900 488.972 -183.125 -24.2417 79.3137 679.891 19.5832 23.4449 -13.6989 -942.845 PRESSAVG: 584900 520.311 48.3758 21.8154 48.3758 714.104 -154.824 29.6795 -161.859 -1180.08 GPRESSAVG: 584900 530.697 44.207 3.44115 51.8548 709.034 -157.013 42.8658 -174.959 -1183.11 ENERGY: 584900 6388.9791 12230.1917 5014.7439 265.6860 -112958.7401 828.2008 2.1450 0.0000 35624.1959 -52604.5977 312.1170 -88228.7936 -52414.2021 310.5395 -11986.3392 75.3393 455349.3547 18.1110 18.8722 SMD 585000 -6.70447 -12.6475 1.11937 0 0 -552.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 585000 -11750.6 -164.361 206.784 -164.361 -10687.3 -209.877 204.618 -198.552 -12266.5 GPRESSURE: 585000 706.122 -119.057 43.1102 -197.586 1044.39 150.536 224.866 54.9422 -304.12 PRESSAVG: 585000 358.983 34.1841 80.561 34.1841 740.142 -101.786 82.5283 -97.9923 -1119.41 GPRESSAVG: 585000 352.58 34.7438 96.206 34.7671 742.084 -91.6246 73.7017 -95.7874 -1121.57 TIMING: 585000 CPU: 13345.6, 0.0228685/step Wall: 13345.6, 0.0228685/step, 34.3981 hours remaining, 176.097656 MB of memory 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 6398.4580 12393.4506 4981.2824 235.0613 -113418.3912 1292.8815 1.5818 0.0000 35485.2277 -52630.4480 310.8995 -88115.6757 -52438.2643 310.8074 -11568.1456 482.1321 455228.5930 -6.7633 -8.9677 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 -6.14972 -12.3945 1.35769 0 0 -635.974 PRESSURE: 585100 -12084.1 91.154 194.147 91.154 -11818.9 -119.491 198.705 -102.307 -13472.5 GPRESSURE: 585100 254.199 196.545 162.948 5.05946 354.007 3.58716 312.31 -104.717 -1336.2 PRESSAVG: 585100 377.51 -22.4932 169.141 -22.4932 625.278 -28.2191 168.644 -13.2557 -1018.61 GPRESSAVG: 585100 373.381 -34.3014 167.676 -18.9316 628.647 -45.922 173.403 -4.58585 -1012.99 ENERGY: 585100 6490.3244 12231.3106 5012.2700 281.2696 -112705.8645 608.0521 3.4052 0.0000 35404.5510 -52674.6816 310.1927 -88079.2327 -52490.3974 310.8918 -12458.4834 -242.6648 455933.2744 -5.2727 -3.6539 SMD 585200 -6.38096 -12.4391 1.04273 0 0 -526.905 PRESSURE: 585200 -11371.6 184.394 37.6452 184.394 -11040 -179.228 32.3326 -170.414 -12922.6 GPRESSURE: 585200 616.925 240.314 -6.94111 134.939 1027.2 -23.0086 -46.0538 -209.61 -968.625 PRESSAVG: 585200 411.44 22.4274 173.972 22.4274 670.965 -94.3781 173.166 -79.7715 -1098.54 GPRESSAVG: 585200 406.037 25.8306 171.827 19.8404 677.829 -89.277 167.511 -87.7026 -1098.47 ENERGY: 585200 6529.3063 12337.0904 5057.2863 237.7821 -113095.9207 923.3436 2.3413 0.0000 35434.1537 -52574.6169 310.4520 -88008.7706 -52390.2878 310.2716 -11778.0771 225.1676 454426.1027 -5.3786 -4.8673 SMD 585300 -6.31126 -12.7417 0.66588 0 0 -396.336 PRESSURE: 585300 -11614.6 -52.8604 321.116 -52.8604 -11461.5 -165.096 330.631 -158.496 -13739 GPRESSURE: 585300 541.181 -18.9761 26.6818 -44.3373 467.515 -136.032 207.474 -193.805 -1427.4 PRESSAVG: 585300 507.979 -3.38138 30.103 -3.38138 704.905 -105.066 26.6998 -98.9155 -1234.75 GPRESSAVG: 585300 513.07 9.21166 34.0983 -6.22452 705.394 -96.9275 28.2706 -98.5204 -1229.6 ENERGY: 585300 6532.9858 12224.4965 5090.8345 252.3440 -113064.0764 935.4539 2.6657 0.0000 35382.6614 -52642.6345 310.0009 -88025.2960 -52446.3989 310.7643 -12271.7234 -139.5697 454836.3630 -7.2877 -3.7128 SMD 585400 -6.69315 -12.589 0.649201 0 0 -390.889 PRESSURE: 585400 -12174.8 49.3004 288.813 49.3004 -11186.1 193.805 293.457 202.276 -13275 GPRESSURE: 585400 318.379 260.939 190.34 -129.273 972.683 148.487 26.0662 191.382 -1036.6 PRESSAVG: 585400 525.945 70.7121 42.6558 70.7121 807.947 -109.915 50.8113 -102.411 -1212.2 GPRESSAVG: 585400 529.007 50.2282 37.378 72.8952 813.455 -118.76 55.6851 -95.5117 -1213.71 ENERGY: 585400 6482.5955 12290.0861 5083.5074 258.2036 -113053.2338 1066.3604 2.9088 0.0000 35208.0278 -52661.5442 308.4708 -87869.5720 -52478.8142 310.0067 -12211.9806 84.8221 455034.9655 40.5651 42.9184 SMD 585500 -6.3894 -12.6236 1.0837 0 0 -542.179 PRESSURE: 585500 -11772.4 -32.4115 131.153 -32.4115 -11083.8 -320.08 131.916 -312.058 -13352.9 GPRESSURE: 585500 599.099 24.9689 -107.171 -107.006 1063.21 -198.867 121.484 -108.368 -1018.65 PRESSAVG: 585500 408.157 70.8238 111.836 70.8238 841.576 19.2086 115.29 29.2918 -1157.1 GPRESSAVG: 585500 408.521 82.6407 108.497 81.5596 835.228 24.2374 110.68 20.0257 -1160.17 ENERGY: 585500 6470.7077 12220.4701 5009.5267 258.4154 -113691.2200 1405.6515 2.8746 0.0000 35642.1954 -52681.3786 312.2747 -88323.5740 -52492.9763 311.5052 -12069.7011 214.5546 454423.3791 30.8786 27.8595 SMD 585600 -6.71091 -12.8462 1.00178 0 0 -514.068 PRESSURE: 585600 -11758.4 169.542 -84.213 169.542 -11710.9 -68.4689 -76.5769 -65.5968 -13383.7 GPRESSURE: 585600 357.903 -124.595 -34.4485 72.1363 726.782 -85.9996 37.2801 82.0758 -1006.81 PRESSAVG: 585600 365.015 4.96088 72.8899 4.96088 858.038 -36.8016 76.6065 -32.0239 -1197.63 GPRESSAVG: 585600 361.25 1.95835 72.0815 -4.09986 856.239 -34.2067 76.0122 -21.994 -1197.06 ENERGY: 585600 6376.7688 12286.6634 5011.5009 249.9055 -113139.2384 1197.6592 3.3613 0.0000 35278.4598 -52734.9195 309.0879 -88013.3793 -52545.4351 311.1874 -12284.3288 25.9594 456136.1941 8.4733 6.8094 SMD 585700 -6.39715 -12.6548 1.37612 0 0 -644.461 PRESSURE: 585700 -11722.5 101.746 -74.5635 101.746 -11624.2 -13.3946 -61.7612 -20.1172 -13596.6 GPRESSURE: 585700 582.384 -53.7052 0.205396 -27.4191 707.665 200.844 -47.5452 83.009 -1239.67 PRESSAVG: 585700 451.117 -30.1932 64.3103 -30.1932 661.658 -65.5074 78.9285 -71.8449 -1174.22 GPRESSAVG: 585700 451.867 -28.0466 79.2185 -25.384 662.643 -64.1505 84.2917 -80.3212 -1174.41 ENERGY: 585700 6419.7117 12224.7862 5003.2069 241.2550 -113175.7816 1146.9188 5.6690 0.0000 35442.1269 -52692.1071 310.5219 -88134.2340 -52502.2284 310.0087 -12314.4537 16.7915 455761.2553 -20.4802 -19.9672 SMD 585800 -6.44827 -12.6135 1.45033 0 0 -670.587 PRESSURE: 585800 -12312.5 133.61 -307.877 133.61 -11472.3 -167.121 -292.968 -170.985 -13809.7 GPRESSURE: 585800 -88.9361 166.978 -241.949 70.5239 734.888 -288.375 -310.707 -108.433 -1467.42 PRESSAVG: 585800 476.891 81.6697 -13.9882 81.6697 704.796 57.6651 -1.01196 52.6814 -1132.28 GPRESSAVG: 585800 480.099 81.9169 -21.6857 87.4419 696.887 47.7441 9.06662 65.2776 -1133.02 ENERGY: 585800 6550.9732 12320.2005 5000.9881 251.5321 -113249.2503 997.2474 4.2010 0.0000 35428.7576 -52695.3503 310.4047 -88124.1079 -52515.7195 311.2167 -12531.5024 -273.8213 455841.2765 16.4694 14.6546 SMD 585900 -6.40509 -12.6326 1.22614 0 0 -593.05 PRESSURE: 585900 -11330.9 346.777 -256.179 346.777 -11583.2 -34.9291 -249.481 -34.8277 -13228.9 GPRESSURE: 585900 689.578 275.707 -287.122 342.603 852.374 -87.3348 -116.249 -222.173 -984.856 PRESSAVG: 585900 462.308 36.4766 -6.41297 36.4766 792.395 -3.96968 5.9046 -5.55995 -1227.6 GPRESSAVG: 585900 454.504 42.6488 -12.178 28.8486 791.563 5.50714 -10.6448 -14.6077 -1231.71 ENERGY: 585900 6398.9475 12305.8220 4987.0717 245.6775 -113375.4130 1235.2373 2.9328 0.0000 35444.3082 -52755.4158 310.5410 -88199.7240 -52561.1768 311.0684 -12047.6851 185.6988 455891.0353 9.0342 4.7853 SMD 586000 -6.27502 -12.4008 1.41838 0 0 -660.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 586000 -11244.1 52.3049 -124.379 52.3049 -11556.2 -38.2132 -119.901 -43.9772 -13542.3 GPRESSURE: 586000 673.311 -19.2393 38.4863 -66.854 506.826 -225.486 -117.375 -170.804 -1432.57 PRESSAVG: 586000 510.128 85.9652 52.7311 85.9652 733.789 -25.6544 55.3106 -31.7518 -1232.46 GPRESSAVG: 586000 516.183 77.5135 53.837 86.049 730.965 -27.6353 59.1405 -22.1303 -1229.71 TIMING: 586000 CPU: 13368.5, 0.0229016/step Wall: 13368.5, 0.0229016/step, 34.4415 hours remaining, 176.097656 MB of memory 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 6466.5597 12096.5436 5038.1401 232.3918 -112934.3380 1174.0206 1.5746 0.0000 35216.0028 -52709.1049 308.5407 -87925.1077 -52524.4886 310.2596 -12114.2191 -84.1453 456651.5171 3.8177 5.8132 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 -6.51583 -12.7324 0.842423 0 0 -460.445 PRESSURE: 586100 -11836.3 -50.9435 363.038 -50.9435 -10959.8 -251.841 375.248 -254.981 -13230.1 GPRESSURE: 586100 430.468 -140.657 159.35 -46.5117 838.794 -33.2629 90.6654 -161.794 -923.817 PRESSAVG: 586100 526.482 13.3923 56.0534 13.3923 750.561 14.5141 67.7123 7.89116 -1311.89 GPRESSAVG: 586100 528.574 11.5641 53.884 3.38022 750.048 15.6658 72.24 -9.34561 -1312.81 ENERGY: 586100 6480.8830 12197.0832 5001.5759 250.4358 -113308.0098 1245.1380 2.5091 0.0000 35452.5288 -52677.8560 310.6130 -88130.3848 -52490.6209 310.3395 -12008.7033 115.1484 455272.8349 -11.6140 -11.3965 SMD 586200 -6.38235 -12.3464 0.9662 0 0 -503.792 PRESSURE: 586200 -11949.5 219.897 241.464 219.897 -11200.4 -173.217 246.015 -181.726 -13257.3 GPRESSURE: 586200 351.272 267.343 14.8731 188.312 618.453 41.751 78.2245 66.882 -906.4 PRESSAVG: 586200 425.68 54.2914 35.7688 54.2914 797.062 -95.1197 47.2738 -104.144 -1166.07 GPRESSAVG: 586200 422.511 50.7327 50.9764 66.9827 790.956 -95.0831 46.3944 -103.375 -1157.59 ENERGY: 586200 6431.1306 12145.8560 5078.5962 252.9445 -113035.4850 965.5246 2.0528 0.0000 35387.7888 -52771.5916 310.0458 -88159.3804 -52581.5528 310.3021 -12135.7394 21.1082 456176.1905 18.8904 18.6245 SMD 586300 -6.71723 -12.2992 0.985457 0 0 -510.829 PRESSURE: 586300 -12450.4 -145.868 -59.0438 -145.868 -10921.2 -213.477 -57.0407 -216.562 -13766.5 GPRESSURE: 586300 100.544 -139.968 -135.579 -239.453 771.84 -68.3222 -58.0433 90.8481 -1508.96 PRESSAVG: 586300 443.954 -80.5009 159.853 -80.5009 786.103 -37.5482 161.56 -42.1069 -1278.02 GPRESSAVG: 586300 448.35 -69.1231 163.312 -87.515 792.611 -44.6593 166.888 -36.8454 -1288.83 ENERGY: 586300 6481.0561 12330.1443 5023.0784 255.0554 -113189.7128 981.4194 2.9908 0.0000 35263.0786 -52852.8898 308.9532 -88115.9684 -52660.5360 309.4490 -12379.3669 -212.1913 454870.2894 -15.9891 -15.9553 SMD 586400 -6.81442 -12.8964 0.856589 0 0 -466.409 PRESSURE: 586400 -11550.8 -80.6154 -251.68 -80.6154 -10784.3 -36.2234 -244.501 -41.4174 -13746.4 GPRESSURE: 586400 790.44 -188.681 32.3551 -160.815 968.68 -38.0437 89.9148 172.113 -1289.47 PRESSAVG: 586400 446.675 -91.6325 66.8041 -91.6325 966.762 8.65222 71.879 4.90103 -1431.94 GPRESSAVG: 586400 445.205 -100.146 55.9932 -90.5914 970.972 13.2644 66.0585 -3.35143 -1431.07 ENERGY: 586400 6461.2988 12205.5903 5002.5134 252.8656 -113155.3756 1038.8670 1.5794 0.0000 35329.0214 -52863.6396 309.5309 -88192.6610 -52674.4683 310.3820 -12027.1583 156.5513 454938.1891 -6.1670 -4.9643 SMD 586500 -6.64579 -12.8267 1.09186 0 0 -548.49 PRESSURE: 586500 -11750.1 -22.8955 -115.028 -22.8955 -10718.8 -371.483 -108.761 -372.288 -13944.9 GPRESSURE: 586500 543.831 6.4987 -19.8159 4.39536 1096.89 -330.215 137.044 -178.989 -1495.85 PRESSAVG: 586500 562.812 -64.7354 103.276 -64.7354 797.365 -32.9746 111.319 -36.5135 -1373.44 GPRESSAVG: 586500 557.62 -58.6154 100.688 -63.7005 797.985 -35.7461 112.261 -28.8958 -1367.73 ENERGY: 586500 6459.4021 12343.9074 4960.3367 233.9258 -113084.6984 1007.0023 1.7731 0.0000 35202.8588 -52875.4922 308.4256 -88078.3510 -52684.9196 309.1310 -12137.9345 48.2897 455298.8191 -4.4221 -4.0428 SMD 586600 -6.91012 -12.9771 1.30519 0 0 -622.945 PRESSURE: 586600 -11596 -305.947 26.0221 -305.947 -11603.4 -52.2306 34.5504 -61.8296 -13702.1 GPRESSURE: 586600 809.665 140.04 -4.6828 -143.337 872.369 95.717 127.729 83.6421 -1207.95 PRESSAVG: 586600 575.333 -71.8474 -12.9951 -71.8474 928.322 -131.863 -6.57749 -137.93 -1513.31 GPRESSAVG: 586600 586.452 -57.196 -11.0389 -69.4531 932.308 -127.978 -9.52429 -140.987 -1513.96 ENERGY: 586600 6532.5292 12268.4680 5028.9050 239.9971 -113619.3198 1392.9938 2.6987 0.0000 35398.7117 -52755.0163 310.1415 -88153.7281 -52571.3291 310.6563 -12300.5012 158.0290 454181.1944 -3.2169 1.6010 SMD 586700 -6.68036 -13.0653 1.12538 0 0 -560.827 PRESSURE: 586700 -11386.8 -19.5319 107.622 -19.5319 -11439.4 -343.591 113.907 -353.81 -13817.9 GPRESSURE: 586700 639.749 105.066 84.7497 46.6931 622.332 -293.695 26.2193 -151.623 -1440.51 PRESSAVG: 586700 642.607 20.0338 150.566 20.0338 693.35 -21.3819 159.359 -29.0487 -1298.01 GPRESSAVG: 586700 633.952 4.91202 150.674 9.18073 687.164 -20.4366 155.532 -22.6715 -1300.71 ENERGY: 586700 6480.9698 12217.9420 5001.3882 267.1491 -113222.6246 1141.6997 0.9251 0.0000 35449.6816 -52662.8690 310.5881 -88112.5506 -52476.8720 311.2581 -12214.6919 -59.4777 453928.5025 12.6506 6.8026 SMD 586800 -6.84693 -12.8486 1.15607 0 0 -571.837 PRESSURE: 586800 -11254.5 -116.112 550.695 -116.112 -11771 -486.457 562.09 -491.567 -14135.9 GPRESSURE: 586800 555.119 -134.403 331.362 -216.631 301.908 -143.194 361.553 -293.363 -1850.35 PRESSAVG: 586800 627.89 -71.2794 135.185 -71.2794 713.556 -152.142 141.476 -160.672 -1395.07 GPRESSAVG: 586800 621.124 -79.2697 132.623 -62.1366 719.296 -164.822 134.787 -157.267 -1399.25 ENERGY: 586800 6522.4508 12167.2130 5017.7535 247.4456 -113275.7757 1144.4873 2.4874 0.0000 35399.5263 -52774.4117 310.1486 -88173.9381 -52586.3130 311.1572 -12387.1206 -331.1076 454109.1785 -17.8736 -19.6100 SMD 586900 -6.80137 -12.3764 1.23536 0 0 -599.729 PRESSURE: 586900 -11851.3 -194.644 129.653 -194.644 -11935.1 -455.188 141.698 -461.7 -14064.1 GPRESSURE: 586900 256.098 -129.537 -74.591 -239.347 247.48 -130.927 40.3659 -322.043 -2181.36 PRESSAVG: 586900 586.621 -100.656 122.365 -100.656 690.612 -180.469 134.158 -188.192 -1263.42 GPRESSAVG: 586900 597.159 -88.1813 120.645 -103.433 681.041 -170.235 142.115 -190.778 -1259.66 ENERGY: 586900 6450.2402 12225.2818 5031.0007 243.3116 -113065.0256 888.8425 1.9785 0.0000 35365.3005 -52859.0697 309.8488 -88224.3703 -52665.0755 310.2382 -12616.8593 -559.2618 454771.7916 4.6038 6.1814 SMD 587000 -7.08649 -12.463 0.49682 0 0 -343.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 587000 -11797.5 -61.6533 195.487 -61.6533 -11929.8 -200.793 207.327 -211.168 -13590.3 GPRESSURE: 587000 272.365 -109.387 31.222 -173.095 204.817 -115.782 298.866 -67.2122 -1295.92 PRESSAVG: 587000 617.421 -115.138 150.191 -115.138 664.11 -15.1007 159.44 -24.8171 -1222.7 GPRESSAVG: 587000 607.627 -125.032 155.134 -113.927 671.902 -9.69982 154.153 -30.6083 -1214.4 TIMING: 587000 CPU: 13391.3, 0.0227933/step Wall: 13391.3, 0.0227933/step, 34.2723 hours remaining, 176.097656 MB of memory 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 6419.4205 12283.0370 4993.3835 247.7322 -113018.1567 923.9440 2.3904 0.0000 35365.7381 -52782.5110 309.8526 -88148.2491 -52587.5772 309.6519 -12439.1978 -272.9135 454511.4317 19.6115 21.7095 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 -7.02067 -12.3123 0.77935 0 0 -442.008 PRESSURE: 587100 -11992.5 357.481 -124.54 357.481 -11108.3 -177.063 -117.938 -181.055 -13044.3 GPRESSURE: 587100 342.749 157.787 -135.444 233.486 1040.99 67.8613 -132.864 5.76768 -793.121 PRESSAVG: 587100 645.66 -30.2305 136.911 -30.2305 663.989 -51.7564 146.745 -59.6147 -1260.42 GPRESSAVG: 587100 655.545 -25.2637 132.667 -30.8816 662.285 -59.0298 159.474 -58.2922 -1262.82 ENERGY: 587100 6493.6878 12061.1183 4971.4346 253.4581 -113662.4847 1477.0321 1.3798 0.0000 35529.3903 -52874.9838 311.2864 -88404.3740 -52686.6655 311.2106 -12048.3715 196.8743 453299.4467 16.4081 18.3357 SMD 587200 -7.20076 -12.1992 0.926906 0 0 -493.616 PRESSURE: 587200 -12089.7 32.9226 -106.591 32.9226 -10851.6 -336.694 -103.892 -340.903 -13304.4 GPRESSURE: 587200 209.957 -3.3868 -179.312 -171.185 1053.27 -78.7537 40.1719 -227.024 -1337.46 PRESSAVG: 587200 605.641 72.6453 191.539 72.6453 663.302 19.2834 199.141 15.2194 -1323.28 GPRESSAVG: 587200 608.443 75.4431 198.83 69.0876 653.673 26.5983 191.192 21.4487 -1327.51 ENERGY: 587200 6454.7412 12117.8054 5012.0741 245.7963 -112924.3108 872.4896 1.1007 0.0000 35234.9456 -52985.3579 308.7067 -88220.3035 -52793.7516 310.0447 -12081.9141 -24.7446 454598.7265 -18.1120 -21.7996 SMD 587300 -6.83025 -12.6897 0.782491 0 0 -443.794 PRESSURE: 587300 -11571.4 79.7381 131.155 79.7381 -11617.5 116.873 137.141 112.394 -13206.3 GPRESSURE: 587300 639.685 32.4003 201.249 -38.7973 863.486 -40.8473 302.278 116.183 -1107.96 PRESSAVG: 587300 561.121 28.8018 144.133 28.8018 719.51 8.09432 150.738 5.75297 -1173.68 GPRESSAVG: 587300 555.255 29.8433 141.639 35.9565 732.153 8.67872 157.646 -1.3184 -1171.03 ENERGY: 587300 6361.2581 12152.9176 4993.4188 240.1128 -113425.4420 1190.3997 1.7037 0.0000 35472.5153 -53013.1161 310.7881 -88485.6314 -52821.8597 310.5865 -12131.7280 131.7355 453708.0798 35.6488 38.7915 SMD 587400 -6.30197 -12.6606 0.956718 0 0 -504.667 PRESSURE: 587400 -12055.1 435.848 94.8608 435.848 -12554.6 -146.469 103.244 -160.523 -13933.5 GPRESSURE: 587400 388.732 266.608 168.941 279.109 72.0332 -222.392 94.9137 -190.807 -1626.98 PRESSAVG: 587400 552.94 -6.70765 211.135 -6.70765 650.282 -59.7579 218.139 -69.8622 -1289.94 GPRESSAVG: 587400 550.057 -12.7426 206.379 -4.16326 652.999 -69.2323 210.7 -66.3418 -1290.2 ENERGY: 587400 6459.4275 12236.9215 5027.2216 269.0598 -113289.0057 1112.1553 1.8505 0.0000 35216.9309 -52965.4388 308.5488 -88182.3697 -52775.0425 309.9426 -12847.7590 -388.7386 455286.1010 -28.9056 -29.0495 SMD 587500 -6.36584 -12.6725 1.16626 0 0 -577.81 PRESSURE: 587500 -11626.5 50.2886 476.255 50.2886 -11715.7 -180.256 490.696 -198.016 -13564.9 GPRESSURE: 587500 588.974 10.1268 343.375 60.7672 649.805 -112.563 402.298 -6.23148 -1198.78 PRESSAVG: 587500 678.64 -10.539 169.939 -10.539 639.357 78.3613 178.828 65.8772 -1332.66 GPRESSAVG: 587500 683.874 -13.5355 170.812 -17.7299 628.571 73.9529 186.303 66.1655 -1331.29 ENERGY: 587500 6391.9568 12238.5901 5030.9394 246.0562 -113365.0357 1116.2038 4.9234 0.0000 35369.8973 -52966.4687 309.8890 -88336.3660 -52771.9665 309.5655 -12302.3865 13.3329 454796.8152 -4.8882 -6.2818 SMD 587600 -6.54033 -12.6386 0.828912 0 0 -460.963 PRESSURE: 587600 -11466 -388.427 377.106 -388.427 -11967.6 -290.141 389.741 -302.141 -13104.2 GPRESSURE: 587600 637.135 -60.042 213.349 -109.301 443.9 -245.186 236.19 -103.096 -776.929 PRESSAVG: 587600 708.511 -117.943 116.917 -117.943 510.134 13.1907 131.977 -3.87752 -1254.2 GPRESSAVG: 587600 698.764 -103.713 114.98 -114.634 513.052 21.1066 119.396 4.04061 -1255.47 ENERGY: 587600 6365.5285 12061.0209 5050.7060 269.8898 -113424.3813 1196.3074 3.5913 0.0000 35447.6844 -53029.6531 310.5706 -88477.3375 -52841.7327 309.5123 -12179.2532 101.3687 454126.7654 -11.8532 -14.5508 SMD 587700 -6.48483 -12.1833 1.08105 0 0 -548.901 PRESSURE: 587700 -11649.3 -414.154 104.677 -414.154 -11522 198.447 111.271 185.054 -13584.4 GPRESSURE: 587700 800.337 -196.171 67.7905 -201.531 748.927 44.0058 59.5233 238.224 -1245.2 PRESSAVG: 587700 694.802 -26.0459 152.762 -26.0459 627.964 -15.7035 160.185 -28.5089 -1333.1 GPRESSAVG: 587700 695.208 -41.0979 165.531 -22.9688 630.234 -8.93558 160.722 -41.8493 -1340.25 ENERGY: 587700 6351.8404 12214.4375 4998.8450 255.9820 -113326.1425 1099.7503 3.4360 0.0000 35212.2991 -53189.5522 308.5083 -88401.8513 -52996.8869 309.4007 -12251.8802 101.3552 454639.4000 -3.4455 -4.9365 SMD 587800 -6.23305 -12.5401 0.903328 0 0 -487.509 PRESSURE: 587800 -11624 -112.931 308.676 -112.931 -12025.2 -4.52313 323.124 -17.7266 -14139.9 GPRESSURE: 587800 552.332 -39.8367 181.192 -145.209 236.808 258.584 153.955 99.7714 -1670.93 PRESSAVG: 587800 700.172 -50.6629 109.8 -50.6629 672.307 162.28 117.808 148.226 -1368.01 GPRESSAVG: 587800 699.419 -46.4988 100.807 -48.1834 672.242 148.648 121.982 147.321 -1355.48 ENERGY: 587800 6526.4338 12161.0620 4939.3674 253.3985 -113384.7448 1092.1489 3.9457 0.0000 35313.1158 -53095.2727 309.3916 -88408.3885 -52907.4670 309.0357 -12596.3676 -293.9285 454928.3619 1.4891 5.3932 SMD 587900 -6.37891 -12.4487 1.35902 0 0 -646.163 PRESSURE: 587900 -12186.9 95.0935 -77.5317 95.0935 -11687.8 128.051 -75.9882 116.457 -14023.5 GPRESSURE: 587900 -49.0479 197.173 -142.563 130.26 682.745 161.794 -119.791 406.538 -1719.32 PRESSAVG: 587900 673.791 -48.6699 -21.1014 -48.6699 767.703 20.891 -14.6908 9.26889 -1375.29 GPRESSAVG: 587900 676.797 -51.2178 -24.3161 -51.1269 761.819 17.8485 -13.214 8.79053 -1381.99 ENERGY: 587900 6354.4837 12205.7358 4959.9952 231.0578 -113140.9854 854.2848 3.4504 0.0000 35325.7010 -53206.2767 309.5018 -88531.9777 -53015.1222 309.0087 -12632.7442 -361.8730 454211.0804 22.0692 18.8744 SMD 588000 -6.44949 -12.7647 0.971789 0 0 -511.987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 588000 -11583.8 -175.24 114.185 -175.24 -11493.6 -250.214 122.14 -257.392 -12918.3 GPRESSURE: 588000 492.098 -122.517 64.9127 -112.74 984.186 -217.994 180.795 -66.9348 -752.711 PRESSAVG: 588000 599.166 -140.095 105.846 -140.095 662.44 -13.7409 110.487 -21.0874 -1328.57 GPRESSAVG: 588000 602.431 -137.989 115.736 -140.934 662.046 -6.98697 118.461 -21.292 -1337.47 TIMING: 588000 CPU: 13414.1, 0.0228275/step Wall: 13414.1, 0.0228275/step, 34.3174 hours remaining, 176.097656 MB of memory 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 6450.8398 12119.0730 4972.0687 246.0710 -113386.3257 1116.0623 3.0337 0.0000 35336.1513 -53143.0258 309.5934 -88479.1771 -52960.2430 310.1059 -11998.5560 241.1913 454222.6339 -22.3230 -24.3313 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 -6.41764 -12.5658 1.56925 0 0 -719.889 PRESSURE: 588100 -11371.4 -124.747 137.585 -124.747 -12015.3 158.439 133.17 159.699 -13889.8 GPRESSURE: 588100 527.333 -133.802 11.8147 -36.3649 109.147 9.00468 211.599 136.266 -1623.02 PRESSAVG: 588100 612.337 -66.7989 167.794 -66.7989 732.854 39.357 169.34 36.7562 -1283.71 GPRESSAVG: 588100 611.28 -66.9712 164.233 -65.8698 735.706 24.8717 164.821 50.3816 -1278.93 ENERGY: 588100 6443.9746 12056.0580 5021.1260 246.6899 -113544.8269 1297.3010 1.7693 0.0000 35343.0582 -53134.8500 309.6539 -88477.9081 -52946.3469 309.4729 -12425.4828 -328.8469 455466.5159 20.4929 22.6866 SMD 588200 -6.70038 -12.7454 1.18395 0 0 -586.386 PRESSURE: 588200 -11412.9 -130.713 293.224 -130.713 -11492.5 78.1944 288.222 74.2577 -13373.7 GPRESSURE: 588200 725.597 54.0996 230.281 -123.682 848.646 -138.53 -5.34282 -111.762 -1081.16 PRESSAVG: 588200 533.275 -125.699 134.834 -125.699 627.188 18.2305 130.362 15.5406 -1266.96 GPRESSAVG: 588200 535.881 -125.258 133.498 -133.382 626.637 34.6427 132.351 15.3692 -1258.54 ENERGY: 588200 6336.0752 12195.5414 4989.2834 244.9971 -113140.4030 943.3167 1.9815 0.0000 35324.7466 -53104.4611 309.4935 -88429.2078 -52921.6390 309.2241 -12093.0415 164.3616 454908.7193 -35.4983 -32.0083 LDB: ============= START OF LOAD BALANCING ============== 13427.3 LDB: ============== END OF LOAD BALANCING =============== 13427.3 SMD 588300 -6.37676 -12.6462 1.24205 0 0 -606.917 PRESSURE: 588300 -11834.4 -312.357 399.036 -312.357 -11921.3 -27.1434 397.188 -26.7014 -13760.4 GPRESSURE: 588300 697.61 -220.957 33.1272 -249.839 467.952 -176.749 309.444 -107.833 -1368.63 PRESSAVG: 588300 592.57 -63.6327 153.132 -63.6327 644.622 -59.0586 150.212 -62.5238 -1238.16 GPRESSAVG: 588300 601.319 -66.2187 139.912 -55.1616 649.389 -58.97 144.599 -60.1797 -1244.45 ENERGY: 588300 6478.5813 12224.8685 5070.3792 275.8050 -113129.0080 936.2629 0.8940 0.0000 35175.9871 -52966.2300 308.1901 -88142.2171 -52779.4793 309.7875 -12505.3604 -67.6882 454622.4646 -0.3237 2.0847 LDB: ============= START OF LOAD BALANCING ============== 13429.6 LDB: TIME 13429.6 LOAD: AVG 1.56879 MAX 1.62869 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28956 LDB: TIME 13429.6 LOAD: AVG 1.56879 MAX 1.62869 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28956 LDB: ============== END OF LOAD BALANCING =============== 13429.6 SMD 588400 -6.47593 -12.7617 0.958258 0 0 -508.676 PRESSURE: 588400 -12134.6 -42.9787 167.75 -42.9787 -11877.9 459.683 167.354 460.893 -13829.6 GPRESSURE: 588400 158.881 142.626 118.612 -87.541 418.554 187.342 115.363 320.43 -1592.11 PRESSAVG: 588400 528.683 -96.1161 99.2238 -96.1161 780.654 127.356 100.738 126.431 -1262.39 GPRESSAVG: 588400 516.114 -85.7044 108.81 -104.917 778.423 125.2 104.984 113.175 -1263.64 ENERGY: 588400 6460.2648 12204.1063 5020.9291 233.8319 -113404.9487 1053.1600 1.0661 0.0000 35356.7751 -53074.8155 309.7741 -88431.5906 -52888.2994 310.2517 -12614.0040 -338.2242 453609.8354 15.6503 10.2985 SMD 588500 -6.40847 -12.4107 1.01116 0 0 -527.403 PRESSURE: 588500 -11796.2 80.0586 95.6895 80.0586 -11312.2 206.639 97.8444 213.178 -13157.2 GPRESSURE: 588500 466.792 -141.186 63.9387 81.978 852.275 303.392 115.194 136.162 -994.881 PRESSAVG: 588500 451.501 -32.905 108.32 -32.905 818.381 18.9323 109.402 23.239 -1323.34 GPRESSAVG: 588500 456.436 -38.3329 110.486 -35.4911 817.293 14.7186 105.232 29.4043 -1322.03 ENERGY: 588500 6450.3412 12277.4609 5007.8031 238.0647 -113399.4286 1024.1756 1.6641 0.0000 35300.5735 -53099.3455 309.2817 -88399.9190 -52911.3265 309.5146 -12088.5308 108.0620 453329.8863 -17.8211 -16.1001 SMD 588600 -6.32889 -12.7007 0.998294 0 0 -523.279 PRESSURE: 588600 -11483 245.482 227.909 245.482 -11571.1 180.365 235.941 183.751 -13371.1 GPRESSURE: 588600 1011.34 247.112 148.255 205.211 864.008 151.133 48.0625 154.213 -781.775 PRESSAVG: 588600 561.303 -6.34215 164.373 -6.34215 658.711 96.8617 169.54 104.049 -1213.97 GPRESSAVG: 588600 562.99 -0.388784 157.265 -3.71826 663.8 100.271 165.234 103.939 -1211.58 ENERGY: 588600 6452.9313 12272.3491 5053.7034 248.5772 -113674.9278 1396.6444 1.3337 0.0000 35127.8484 -53121.5404 307.7684 -88249.3888 -52941.2068 309.9156 -12141.7036 364.5249 453769.4202 2.0146 5.0706 SMD 588700 -6.34104 -12.6077 1.22346 0 0 -601.847 PRESSURE: 588700 -11330.7 -55.4586 91.078 -55.4586 -11418.7 -0.107551 92.8937 -0.34175 -13332.7 GPRESSURE: 588700 727.978 -143.689 -88.9082 -205.285 910.027 -103.093 52.3308 -192.784 -1166.91 PRESSAVG: 588700 635.172 -5.00889 84.9006 -5.00889 688.695 76.5774 92.8317 75.9008 -1292.27 GPRESSAVG: 588700 630.623 -8.28717 77.737 3.16375 690.434 77.445 101.487 72.9836 -1294.53 ENERGY: 588700 6478.9889 12207.5911 5078.8758 251.4400 -113386.3397 1040.0785 1.7182 0.0000 35140.8817 -53186.7655 307.8826 -88327.6472 -53006.5817 309.6680 -12027.3674 157.0320 453868.2063 10.5326 8.8434 SMD 588800 -6.42645 -12.2628 1.14242 0 0 -574.044 PRESSURE: 588800 -11722.5 1.50951 272.845 1.50951 -11895.7 -79.5491 278.182 -78.7707 -13869.1 GPRESSURE: 588800 524.538 62.7646 99.0735 26.7614 601.732 -287.994 217.479 -87.0032 -1618.07 PRESSAVG: 588800 633.237 -57.3296 91.6304 -57.3296 656.609 -1.01989 93.9486 1.26928 -1308.63 GPRESSAVG: 588800 620.952 -53.6746 100.861 -53.4876 655.185 -1.00945 94.1863 13.7109 -1305.3 ENERGY: 588800 6388.6638 12181.6183 5102.6284 220.9178 -113285.8287 883.7032 2.1172 0.0000 35401.7058 -53104.4742 310.1677 -88506.1799 -52920.5933 309.6498 -12495.7516 -163.9337 454308.6883 -6.2600 -9.7211 SMD 588900 -6.55904 -12.2368 1.10374 0 0 -560.953 PRESSURE: 588900 -11804.6 -197.988 310.7 -197.988 -11509.3 32.2926 312.085 30.6507 -13298.8 GPRESSURE: 588900 707.147 -157.521 231.873 -24.276 470.18 30.0753 182.6 -11.825 -1234.41 PRESSAVG: 588900 633.995 90.4376 103.305 90.4376 692.473 34.8493 104.923 37.8336 -1361.88 GPRESSAVG: 588900 648.333 84.6159 104.542 87.5449 695.86 36.9798 101.372 26.402 -1370.09 ENERGY: 588900 6468.1764 12254.3443 4974.3792 243.1600 -113338.3012 1073.8120 0.9160 0.0000 35152.9257 -53170.5875 307.9881 -88323.5132 -52983.5298 309.4238 -12204.2040 -19.0262 455101.2350 -11.8040 -8.6310 SMD 589000 -6.14519 -12.3379 1.23069 0 0 -605.4 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 589000 -11512.6 108.968 259.411 108.968 -11416.9 -255.011 268.06 -262.7 -13519.4 GPRESSURE: 589000 782.536 60.7739 101.46 192.242 376.194 -161.884 -45.0998 -165.203 -1323.89 PRESSAVG: 589000 576.108 12.7873 172.49 12.7873 680.088 80.3891 175.1 70.8455 -1205.66 GPRESSAVG: 589000 581.191 11.308 167.308 16.4871 675.01 77.1658 183.706 78.4404 -1201.72 TIMING: 589000 CPU: 13436.9, 0.0228296/step Wall: 13436.9, 0.0228296/step, 34.3142 hours remaining, 176.097656 MB of memory 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 6433.2024 12104.8101 4992.8966 240.2125 -113282.3843 1057.2554 1.4715 0.0000 35176.3096 -53276.2263 308.1929 -88452.5358 -53091.5222 308.6525 -12149.6655 -55.0547 455695.4071 16.8443 18.1604 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 -6.43072 -12.5988 0.935205 0 0 -503.099 PRESSURE: 589100 -12094.8 -19.1336 416.915 -19.1336 -10983.5 -71.4031 420.939 -82.3344 -13604.6 GPRESSURE: 589100 296.639 84.5028 211.925 2.03443 1116.09 -15.9576 196.823 -5.52927 -1323.6 PRESSAVG: 589100 522.449 -56.1802 160.591 -56.1802 564.28 16.2312 168.9 4.79183 -1150.08 GPRESSAVG: 589100 518.92 -52.6736 164.693 -61.2041 563.145 11.849 165.269 -2.89728 -1144.56 ENERGY: 589100 6372.8222 12220.2049 4979.1708 253.6600 -113332.4411 1035.4506 2.0733 0.0000 35143.2099 -53325.8493 307.9029 -88469.0593 -53143.0402 307.4555 -12227.6253 29.7095 454574.4774 -21.1155 -20.8330 SMD 589200 -6.36153 -12.4627 1.11338 0 0 -565.342 PRESSURE: 589200 -12322.7 102.748 367.379 102.748 -11598.4 137.851 364.966 126.719 -13171.5 GPRESSURE: 589200 247.86 284.767 188.674 218.709 886.229 55.0165 199.561 172.067 -1116.55 PRESSAVG: 589200 582.372 -42.4713 199.361 -42.4713 683.838 23.4706 200.33 14.8582 -1293.76 GPRESSAVG: 589200 585.301 -50.8638 200.498 -44.9346 686.896 28.0219 186.465 15.1544 -1303.23 ENERGY: 589200 6336.5150 12116.6723 4962.3327 241.0893 -113382.9774 1162.1421 2.9204 0.0000 35162.1958 -53399.1098 308.0693 -88561.3056 -53210.5256 307.9960 -12364.1966 5.8457 454798.9282 -9.1836 -10.3457 SMD 589300 -6.58875 -12.63 0.839377 0 0 -470.504 PRESSURE: 589300 -12125.1 -50.5145 240.327 -50.5145 -11206.1 275.331 242.309 254.879 -13517 GPRESSURE: 589300 120.133 60.0516 324.134 5.79358 1037.73 4.66146 261.81 75.5377 -1297.27 PRESSAVG: 589300 413.904 3.16919 189.171 3.16919 772.374 14.2049 188.964 -0.300087 -1198.7 GPRESSAVG: 589300 413.524 4.81714 191.291 -2.10937 771.464 4.40243 204.92 7.8611 -1195.01 ENERGY: 589300 6363.0771 12172.5325 4995.2623 257.0781 -113527.4491 1246.5440 4.0172 0.0000 35085.3530 -53403.5848 307.3960 -88488.9378 -53217.2525 307.5264 -12282.7401 -46.4691 454712.7994 -4.1421 -3.3413 SMD 589400 -6.36455 -12.5533 1.02092 0 0 -533.918 PRESSURE: 589400 -11478.7 -563.283 358.8 -563.283 -11705.5 21.5263 366.593 1.74295 -13614.1 GPRESSURE: 589400 660.653 -433.788 283.895 -315.519 565.569 -137.159 223.382 -63.1464 -1330.32 PRESSAVG: 589400 569.033 -122.847 219.022 -122.847 718.601 17.9937 224.852 -2.05841 -1357.27 GPRESSAVG: 589400 572.946 -117.886 222.629 -120.906 714.217 27.9799 211.2 -16.8106 -1360.7 ENERGY: 589400 6339.3950 12104.8624 5013.6120 251.2221 -113287.0006 1151.3691 2.7654 0.0000 35076.5763 -53347.1982 307.3191 -88423.7745 -53160.7290 307.6964 -12266.0921 -34.7007 455767.2526 -23.2112 -24.5135 SMD 589500 -6.32081 -12.578 1.33645 0 0 -643.879 PRESSURE: 589500 -11358.3 -531.259 199.082 -531.259 -11147.9 192.418 201.39 174.223 -13333.4 GPRESSURE: 589500 899.05 -450.543 163.311 -321.459 845.476 145.12 -50.1386 24.6928 -1167.83 PRESSAVG: 589500 626.175 -88.5561 200.19 -88.5561 781.751 73.8438 206.16 50.5084 -1425.2 GPRESSAVG: 589500 616.462 -91.531 188.372 -84.0793 780.092 74.4956 213.228 55.4016 -1420.46 ENERGY: 589500 6332.7482 12172.7823 4995.7976 218.5245 -113291.7134 1134.9580 3.3900 0.0000 35103.1588 -53330.3540 307.5520 -88433.5129 -53149.4233 307.5648 -11946.5532 192.2327 455434.8230 -5.7567 -7.9691 SMD 589600 -6.59725 -12.9315 0.717978 0 0 -429.372 PRESSURE: 589600 -11507.3 174.147 -145.921 174.147 -11404.7 578.253 -144.41 558.091 -13165.6 GPRESSURE: 589600 583.54 197.261 -110.111 -58.4012 606.689 296.614 -82.1904 431.223 -1156.51 PRESSAVG: 589600 592.769 -98.0844 98.9804 -98.0844 648.273 181.186 103.226 159.392 -1333.88 GPRESSAVG: 589600 592.792 -91.8191 108.483 -105.9 651.055 174.207 105.32 149.868 -1334.47 ENERGY: 589600 6485.4399 12144.6632 5023.6575 252.5542 -113166.0191 1007.3338 4.8390 0.0000 34925.9022 -53321.6291 305.9990 -88247.5314 -53145.0754 308.5813 -12025.8922 11.2379 455303.1637 -30.9451 -30.2066 SMD 589700 -6.54501 -12.4534 1.07625 0 0 -554.182 PRESSURE: 589700 -10955.1 193.063 -81.0683 193.063 -11282.8 2.56514 -78.3148 -6.37293 -13310.1 GPRESSURE: 589700 1123.13 -98.7427 -171.426 10.2011 993.763 104.574 26.5632 -6.27822 -988.491 PRESSAVG: 589700 584.244 -46.019 86.4318 -46.019 750.472 55.3319 92.8807 38.0236 -1369.24 GPRESSAVG: 589700 585.146 -50.162 82.3729 -41.9164 747.825 59.0693 87.2025 51.5953 -1363.96 ENERGY: 589700 6327.2222 12245.3466 5010.9753 242.1398 -113466.4654 1149.3914 3.1960 0.0000 35115.1372 -53373.0568 307.6570 -88488.1939 -53184.9106 308.2916 -11849.3390 376.1340 454870.9014 -11.5064 -10.3291 SMD 589800 -6.52042 -13.0039 1.03989 0 0 -541.898 PRESSURE: 589800 -11952.3 -203.665 289.689 -203.665 -11765.7 79.2645 304.334 72.6314 -14174.9 GPRESSURE: 589800 124.062 -359.218 58.277 -126.726 395.023 -55.3665 241.648 65.1335 -1772.61 PRESSAVG: 589800 561.621 -152.176 54.6468 -152.176 786.391 154.808 61.6228 148.455 -1271.37 GPRESSAVG: 589800 567.814 -156.145 57.8846 -146.616 788.11 158.978 67.4642 153.714 -1274.92 ENERGY: 589800 6242.9585 12181.0647 4983.7873 257.1713 -112908.8363 822.9201 3.3984 0.0000 35093.1676 -53324.3684 307.4645 -88417.5360 -53134.0591 308.2683 -12630.9392 -417.8417 455848.0435 25.5463 27.0001 SMD 589900 -6.31347 -12.8278 1.16046 0 0 -584.13 PRESSURE: 589900 -11837.3 -146.254 -185.672 -146.254 -11539.1 255.332 -165.269 249.971 -13925.2 GPRESSURE: 589900 251.09 -204.266 -126.439 -117.559 605.489 91.1907 -5.48608 -34.5523 -1509.84 PRESSAVG: 589900 449.347 -130.498 42.9275 -130.498 708.824 95.1873 54.447 91.3581 -1230.22 GPRESSAVG: 589900 445.492 -126.295 38.9016 -124.503 708.605 79.2264 51.4015 78.4195 -1232.66 ENERGY: 589900 6503.7082 12248.3920 4995.2099 242.7531 -113108.4915 956.6542 3.4686 0.0000 34850.4656 -53307.8399 305.3381 -88158.3055 -53129.1839 307.9537 -12433.8497 -217.7543 455931.4804 -24.0179 -26.1873 SMDTITLE: TS CURRENT_POSITION FORCE SMD 590000 -6.87771 -12.5291 1.01879 0 0 -535.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 590000 -11442.9 -191.94 207.199 -191.94 -10643.4 300.784 210.211 295.49 -13519.8 GPRESSURE: 590000 833.384 -165.259 148.821 -288.75 1226.29 92.5032 311.925 139.546 -1199.98 PRESSAVG: 590000 489.367 -48.9025 34.159 -48.9025 717.758 71.8087 44.2655 68.028 -1174.42 GPRESSAVG: 590000 491.909 -51.3657 42.0396 -53.6448 720.2 77.6428 53.3693 73.7606 -1177.45 TIMING: 590000 CPU: 13459.8, 0.022916/step Wall: 13459.8, 0.022916/step, 34.4377 hours remaining, 176.097656 MB of memory 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 6379.2462 12284.7795 5026.5600 246.1155 -113621.6458 1177.1557 2.4609 0.0000 35154.8420 -53350.4859 308.0049 -88505.3280 -53164.0216 308.0196 -11868.7344 286.5637 455876.2431 10.9004 11.5537 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 -6.67312 -12.5451 1.12782 0 0 -573.486 PRESSURE: 590100 -12186.3 -148.919 311.2 -148.919 -11762.3 236.745 319.578 227.545 -13723.9 GPRESSURE: 590100 -18.9913 -21.0251 237.257 -67.8028 120.058 257.921 154.533 36.2026 -1660.18 PRESSAVG: 590100 536.057 -41.8949 5.9212 -41.8949 717.254 -19.2176 9.98964 -27.1533 -1361.49 GPRESSAVG: 590100 538.745 -47.3413 1.28433 -44.0487 709.6 -6.81013 12.7477 -25.8892 -1358.32 ENERGY: 590100 6289.2261 12202.3568 5053.1572 254.2845 -113264.9261 1078.1244 3.4176 0.0000 35166.0672 -53218.2922 308.1032 -88384.3594 -53024.2410 308.8076 -12557.5250 -519.7051 456299.1251 -36.0589 -36.6587 SMD 590200 -6.32701 -12.6994 1.11476 0 0 -569.296 PRESSURE: 590200 -10994.6 -322.113 229.478 -322.113 -10583.6 152.015 239.904 140.829 -12608.6 GPRESSURE: 590200 1452.36 -156.669 89.2689 -293.129 1380.28 293.882 145.496 350.842 -341.819 PRESSAVG: 590200 594.239 -126.059 121.975 -126.059 679.054 83.5461 131.472 71.687 -1188.37 GPRESSAVG: 590200 594.648 -113.004 125.585 -126.141 685.522 82.2748 139.36 65.7317 -1196.79 ENERGY: 590200 6312.1824 12134.1065 4964.4089 243.5325 -113581.2451 1468.4762 2.4850 0.0000 35179.0955 -53276.9581 308.2174 -88456.0536 -53099.2911 309.3775 -11395.6179 830.2732 455338.0113 28.3084 27.7944 SMD 590300 -6.3767 -12.7753 1.36775 0 0 -657.533 PRESSURE: 590300 -11836.1 -373.204 374.384 -373.204 -11471.3 -160.107 397.916 -166.474 -13882.3 GPRESSURE: 590300 354.27 -246.305 449.864 -195.924 464.686 24.9846 272.956 78.1704 -1643.88 PRESSAVG: 590300 533.116 -102.186 139.937 -102.186 702.486 59.0815 158.4 47.8951 -1314.73 GPRESSAVG: 590300 526.976 -99.768 128.982 -104.608 703.479 53.9581 140.981 50.1339 -1304.76 ENERGY: 590300 6349.7682 12289.2417 5022.6042 241.7147 -113488.9867 1183.1159 4.2307 0.0000 35156.4919 -53241.8193 308.0193 -88398.3113 -53050.2624 308.9176 -12396.5649 -274.9762 455294.7662 -26.3749 -24.7689 SMD 590400 -6.32916 -12.5381 1.04666 0 0 -546.336 PRESSURE: 590400 -11551.6 -306.041 198.446 -306.041 -11363.2 159.865 213.209 157.093 -12808.8 GPRESSURE: 590400 742.312 -171.253 185.537 -289.984 838.18 163.724 120.044 -57.5125 -799.267 PRESSAVG: 590400 469.44 -17.9132 105.699 -17.9132 745.603 128.841 128.889 122.797 -1230.05 GPRESSAVG: 590400 472.813 -23.7799 111.766 -11.1095 749.278 118.876 136.274 131.452 -1232.39 ENERGY: 590400 6349.2030 12239.3965 5016.3151 235.2120 -113585.7187 1195.3048 3.6295 0.0000 35277.0292 -53269.6287 309.0754 -88546.6578 -53074.7658 308.5844 -11907.8788 260.4083 455227.5652 -5.0019 -3.4322 SMD 590500 -6.37056 -12.4726 0.819915 0 0 -467.912 PRESSURE: 590500 -12121.1 15.3999 -120.888 15.3999 -11652.8 -135.355 -105.323 -151.354 -13666.1 GPRESSURE: 590500 278.124 30.597 -147.749 197.603 490.701 -179.672 -48.8602 -229.357 -1416.31 PRESSAVG: 590500 477.761 43.551 163.303 43.551 641.297 116.783 177.446 105.993 -1144.2 GPRESSAVG: 590500 474.479 38.1402 162.907 33.4683 638.467 117.787 171.97 108.884 -1141.21 ENERGY: 590500 6371.1293 12265.7942 4975.9495 249.5167 -113086.6721 932.2073 4.7053 0.0000 35143.3860 -53143.9838 307.9045 -88287.3698 -52965.0834 308.5273 -12480.0114 -215.8265 455410.6064 -8.3789 -9.4199 SMD 590600 -6.17237 -12.6647 0.815277 0 0 -466.648 PRESSURE: 590600 -12152.8 -275.388 -76.8833 -275.388 -11731.9 64.6168 -54.8164 41.2304 -13370.4 GPRESSURE: 590600 202.07 -88.2936 -36.9787 -96.8552 532.164 -114.618 -34.8097 45.3671 -1096.85 PRESSAVG: 590600 436.272 8.32094 24.4158 8.32094 728.728 28.6068 37.0927 12.8341 -1215.22 GPRESSAVG: 590600 439.65 17.1728 21.5793 9.67156 730.937 39.6116 32.6043 10.5854 -1221.37 ENERGY: 590600 6538.8487 12311.5752 5007.6297 242.2941 -113271.5262 993.9064 4.8051 0.0000 35055.1947 -53117.2723 307.1318 -88172.4671 -52942.7840 308.7320 -12418.3759 -120.8711 455174.5760 -16.7386 -16.9275 SMD 590700 -6.44098 -12.7776 0.975662 0 0 -522.712 PRESSURE: 590700 -11497.9 -95.8437 154.636 -95.8437 -11380.1 208.528 164.393 192.59 -13911.4 GPRESSURE: 590700 691.075 -139.1 191.993 -26.4414 725.91 15.7935 118.627 392.094 -1558.59 PRESSAVG: 590700 519.98 -40.4673 252.912 -40.4673 718.396 59.4512 266.08 44.308 -1155.36 GPRESSAVG: 590700 519.292 -45.0014 258.73 -36.8718 713.012 58.7624 269.06 39.9657 -1158.49 ENERGY: 590700 6382.2847 12135.4505 4989.9137 251.3047 -113059.1281 894.3512 3.3395 0.0000 35142.2785 -53260.2053 307.8948 -88402.4838 -53067.6407 308.3077 -12263.1205 -47.2010 455365.8913 27.6719 24.6037 SMD 590800 -6.6415 -12.7933 1.21593 0 0 -606.529 PRESSURE: 590800 -12076.4 -395.688 -107.446 -395.688 -11611.4 -253.639 -102.306 -271.189 -13076.5 GPRESSURE: 590800 244.1 -152.074 71.1935 -161.996 318.025 -67.6981 106.041 -146.022 -1129.5 PRESSAVG: 590800 465.496 -44.9215 164.95 -44.9215 616.288 -55.9536 174.817 -78.7803 -1125.2 GPRESSAVG: 590800 458.69 -37.2401 163.883 -53.3306 616.955 -61.1079 177.404 -78.508 -1117.85 ENERGY: 590800 6272.4897 12196.4501 5005.6059 259.9659 -113058.2533 849.2383 4.4611 0.0000 35169.8787 -53300.1637 308.1366 -88470.0424 -53110.9858 308.5729 -12254.7684 -189.1234 455559.8450 -14.4726 -14.0690 SMD 590900 -6.71264 -12.7689 1.2487 0 0 -618.26 PRESSURE: 590900 -11472 -274.762 245.912 -274.762 -11257.2 -347.634 241.846 -366.319 -12946.8 GPRESSURE: 590900 631.073 -185.258 118.012 -78.535 712.666 -204.012 324.508 -222.913 -816.832 PRESSAVG: 590900 440.402 -85.3962 198.068 -85.3962 599.685 -19.8514 198.349 -39.7961 -1126.32 GPRESSAVG: 590900 445.171 -94.1236 190.286 -78.6539 597.883 -20.6743 194.281 -38.8719 -1132.46 ENERGY: 590900 6325.1167 12132.2747 4989.7576 225.8142 -113249.8782 1021.4497 3.1395 0.0000 35298.4389 -53253.8867 309.2630 -88552.3256 -53071.0675 307.8262 -11891.9871 175.6357 454110.8020 -28.7434 -29.8029 SMD 591000 -6.53085 -12.8973 1.16124 0 0 -588.224 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 591000 -11780.6 -513.383 267.934 -513.383 -11830 15.5062 279.502 -12.6361 -13380.7 GPRESSURE: 591000 354.601 -187.142 94.7373 -230.356 494.432 94.3283 323.727 155.149 -1238.83 PRESSAVG: 591000 581.688 -110.612 189.777 -110.612 619.256 -102.888 191.85 -124.539 -1094.48 GPRESSAVG: 591000 576.167 -113.867 182.542 -114.5 626.957 -101.735 191.292 -128.595 -1094.15 TIMING: 591000 CPU: 13482.8, 0.0229827/step Wall: 13482.8, 0.0229827/step, 34.5316 hours remaining, 176.097656 MB of memory 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 6254.5633 12368.9680 4975.2416 252.8819 -113230.2164 925.8797 4.5933 0.0000 35239.4616 -53208.6270 308.7462 -88448.0886 -53019.6793 308.9776 -12330.4196 -129.9321 455535.1025 35.4862 36.3239 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 -6.72937 -12.7604 0.953166 0 0 -516.287 PRESSURE: 591100 -11469.5 -386.577 281.112 -386.577 -11782.7 -35.9962 285.354 -47.1419 -12645.3 GPRESSURE: 591100 763.232 -247.912 15.3176 -235.329 658.904 -100.998 -110.627 -3.71468 -523.8 PRESSAVG: 591100 544.483 -195.973 132.192 -195.973 587.108 97.5351 136.921 80.6355 -1127.06 GPRESSAVG: 591100 554.633 -187.832 137.451 -189.265 585.091 85.761 142.04 87.6792 -1127.06 ENERGY: 591100 6421.4405 12226.9044 4989.8050 236.8779 -113375.9130 1252.6716 4.6189 0.0000 35045.3504 -53198.2444 307.0456 -88243.5949 -53018.9175 308.8434 -11965.8015 299.4452 454796.0805 1.5115 4.2205 SMD 591200 -7.03815 -12.2854 1.00448 0 0 -534.461 PRESSURE: 591200 -12099 7.21552 380.415 7.21552 -12424.8 -114.922 389.071 -123.954 -13431.5 GPRESSURE: 591200 107.321 -31.4506 242.545 -50.4875 126.835 -22.8431 123.902 14.3474 -1258.44 PRESSAVG: 591200 445.681 -84.4873 165.095 -84.4873 619.467 -30.8276 172.009 -41.1351 -1063.65 GPRESSAVG: 591200 449.35 -90.5305 161.896 -90.1457 619.943 -16.7918 170.553 -49.6969 -1058.89 ENERGY: 591200 6398.8940 12280.7040 5004.0298 234.8912 -113321.0538 1067.1102 3.7996 0.0000 35136.7621 -53194.8628 307.8465 -88331.6249 -53012.6997 308.7986 -12651.7574 -341.4278 455779.5162 0.5008 3.4681 SMD 591300 -7.0391 -12.6609 0.830251 0 0 -474.281 PRESSURE: 591300 -11563.3 -275.737 631.525 -275.737 -11389.4 -45.2882 637.199 -58.8163 -12749.4 GPRESSURE: 591300 669.627 -197.218 196.389 -201.433 1000.02 152.058 191.905 220.8 -469.659 PRESSAVG: 591300 554.91 -219.12 168.099 -219.12 619.669 -80.671 174.633 -90.4767 -1218 GPRESSAVG: 591300 547.885 -216.165 170.141 -210.623 614.495 -88.4537 171.42 -77.3826 -1222.76 ENERGY: 591300 6397.7596 12201.9544 5035.8532 239.7223 -113691.3572 1400.6298 3.3232 0.0000 35254.7191 -53157.3956 308.8799 -88412.1147 -52974.3057 309.2738 -11900.6880 399.9948 454842.9916 -14.4735 -20.1270 SMD 591400 -6.85718 -12.7831 1.16979 0 0 -592.582 PRESSURE: 591400 -12280.1 -160.103 701.528 -160.103 -11528.3 -279.02 719.188 -289.192 -13426.8 GPRESSURE: 591400 161.982 27.9402 188.717 7.10315 448.502 -149.65 104.371 -71.3078 -1511.42 PRESSAVG: 591400 413.333 -151.271 280.442 -151.271 708.19 -88.2225 295.193 -100.016 -1116.06 GPRESSAVG: 591400 418.429 -144.922 286.619 -153.088 697.548 -79.1418 289.17 -110.43 -1112.52 ENERGY: 591400 6397.3030 12248.7840 4994.3004 257.7020 -113037.6800 800.6953 4.8321 0.0000 35154.4920 -53179.5711 308.0018 -88334.0631 -52994.7677 309.3465 -12411.7254 -300.3109 456082.5671 1.8205 1.1515 SMD 591500 -6.59925 -12.6685 1.28243 0 0 -632.062 PRESSURE: 591500 -11366.9 -786.007 499.874 -786.007 -11595.3 -551.049 521.768 -557.631 -13327.9 GPRESSURE: 591500 724.177 -492.84 213.954 -352.805 457.931 -124.749 379.969 -261.345 -1279.99 PRESSAVG: 591500 569.795 -167.421 319.282 -167.421 633.057 -191.024 339.408 -199.479 -1058.94 GPRESSAVG: 591500 565.618 -168.443 320.307 -166.577 644.901 -188.671 349.06 -193.686 -1058.76 ENERGY: 591500 6355.1923 12268.9527 4986.6557 214.5079 -113342.4153 1139.9677 5.4397 0.0000 35240.2943 -53131.4051 308.7535 -88371.6994 -52945.2425 308.6857 -12096.7022 -32.6270 454113.6022 47.9697 50.5861 SMD 591600 -6.78534 -13.0795 1.03603 0 0 -546.809 PRESSURE: 591600 -11170.6 -363.399 516.391 -363.399 -10828.4 -228.11 533.815 -236.688 -13410.7 GPRESSURE: 591600 1058.29 -347.529 305.99 -332.399 1121.74 -42.49 254.722 -114.36 -1350.03 PRESSAVG: 591600 443.847 -131.638 210.407 -131.638 692.122 -16.0599 230.451 -27.0447 -1148.41 GPRESSAVG: 591600 447.94 -143.425 209.589 -128.338 693.58 -19.6787 230.673 -29.6087 -1150.4 ENERGY: 591600 6317.7457 12296.7654 4969.0203 269.2260 -113540.2359 1230.0553 5.1045 0.0000 35303.8918 -53148.4269 309.3107 -88452.3187 -52966.2643 310.2026 -11803.2135 276.6674 454627.4160 -4.1483 -2.9606 SMD 591700 -6.9113 -13.0247 0.804232 0 0 -466.632 PRESSURE: 591700 -12177.8 -230.869 575.945 -230.869 -11905 106.319 590.115 96.7162 -13533.4 GPRESSURE: 591700 559.249 -324.319 226.033 -82.2635 231.716 169.845 571.907 82.4736 -1445.26 PRESSAVG: 591700 600.244 -130.197 232.853 -130.197 611.544 21.8645 246.568 13.4258 -1182.88 GPRESSAVG: 591700 601.861 -122.099 238.081 -139.458 609.195 12.9097 246.305 15.8817 -1182.63 ENERGY: 591700 6423.9154 12281.4276 4983.3747 255.5379 -113495.2113 1080.8374 4.1213 0.0000 35311.2883 -53154.7087 309.3755 -88465.9969 -52976.7176 309.5591 -12538.7251 -218.0996 455550.0279 9.6351 9.4742 SMD 591800 -6.81126 -12.7764 1.12803 0 0 -579.464 PRESSURE: 591800 -12036.8 -81.4121 148.596 -81.4121 -11642.1 340.183 168.259 328.114 -13382.2 GPRESSURE: 591800 734.437 -105.724 -83.4544 -62.9307 576.448 271.185 -97.552 166.662 -989.726 PRESSAVG: 591800 494.397 -86.7033 160.163 -86.7033 548.435 44.3426 177.965 33.4512 -1081.42 GPRESSAVG: 591800 493.102 -101.17 156.7 -83.3534 544.719 57.1729 168.77 22.0284 -1076 ENERGY: 591800 6410.3919 12194.1337 5024.1845 249.1908 -113368.3820 1062.0340 5.3164 0.0000 35247.1584 -53175.9722 308.8137 -88423.1305 -52999.1250 309.3087 -12353.6963 107.0529 455565.0102 -12.8632 -12.7274 SMD 591900 -6.79431 -12.8335 1.29585 0 0 -638.114 PRESSURE: 591900 -11538.7 -151.621 223.632 -151.621 -11021.6 -161.908 239.324 -181.343 -12576.9 GPRESSURE: 591900 585.275 -44.6916 121.504 -235.353 926.408 -237.147 117.218 -99.0423 -338.45 PRESSAVG: 591900 527.328 -26.9397 174.249 -26.9397 510.662 13.8578 190.829 -1.91147 -1062.13 GPRESSAVG: 591900 520.073 -13.2207 172.26 -34.3805 515.402 14.584 191.627 12.052 -1061.58 ENERGY: 591900 6407.5688 12252.3409 5008.9304 246.6551 -113275.9778 962.7395 4.5436 0.0000 35274.8652 -53118.3344 309.0564 -88393.1996 -52932.5082 308.9822 -11712.4249 391.0775 454773.3210 -8.0463 -8.7006 SMD 592000 -6.88075 -13.0876 1.16537 0 0 -593.133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 592000 -11723.6 200.953 -33.2321 200.953 -10826.8 285.18 -26.733 272.398 -12704.6 GPRESSURE: 592000 503.055 -21.4006 -29.207 61.6174 1017.01 216.182 91.9507 36.0319 -655.091 PRESSAVG: 592000 576.059 -80.6639 40.3693 -80.6639 623.347 -41.3829 53.2741 -58.3027 -1238.28 GPRESSAVG: 592000 569.963 -86.1192 47.397 -83.5571 627.903 -36.239 58.0552 -71.4939 -1230.5 TIMING: 592000 CPU: 13505.8, 0.0229412/step Wall: 13505.8, 0.0229412/step, 34.4628 hours remaining, 176.097656 MB of memory 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 6350.7217 12208.4780 4999.4871 245.9403 -113529.3293 1244.1434 2.3079 0.0000 35355.8954 -53122.3555 309.7664 -88478.2508 -52940.1065 308.7604 -11751.6707 288.3238 454948.0040 -12.9579 -10.8791 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 -6.60703 -12.8952 1.27446 0 0 -631.377 PRESSURE: 592100 -12132 -119.992 251.672 -119.992 -11151.7 416.587 264.882 393.591 -13563.3 GPRESSURE: 592100 393.134 -176.884 22.6028 -56.1238 843.34 314.137 145.851 105.076 -1227.19 PRESSAVG: 592100 540.853 -36.7424 40.809 -36.7424 685.222 115.226 50.1379 99.0266 -1190.35 GPRESSAVG: 592100 551.797 -37.8537 33.0819 -29.7354 685.674 110.324 58.4121 92.2376 -1201.79 ENERGY: 592100 6423.3503 12176.4859 4942.6995 268.1019 -113019.7610 962.8053 2.6890 0.0000 35098.2138 -53145.4153 307.5087 -88243.6290 -52962.5962 309.1284 -12282.3381 3.0960 455715.6532 11.9090 11.8945 SMD 592200 -6.84887 -12.8252 0.926218 0 0 -510.746 PRESSURE: 592200 -11799.1 529.809 387.505 529.809 -11914.5 93.9058 394.182 73.447 -13105.3 GPRESSURE: 592200 259.249 266.971 191.368 415.84 413.612 -50.1475 352.939 93.062 -1074.31 PRESSAVG: 592200 568.65 23.6452 193.662 23.6452 533.333 127.938 202.033 104.844 -1110.22 GPRESSAVG: 592200 567.279 22.566 198.67 23.4386 523.189 121.945 199.743 113.477 -1112.33 ENERGY: 592200 6386.5040 12283.7585 4979.7457 244.8899 -113245.8852 924.7211 3.2111 0.0000 35256.4742 -53166.5806 308.8953 -88423.0549 -52980.7176 308.2023 -12272.9674 -133.8179 454919.0596 -2.7474 -7.2890 LDB: ============= START OF LOAD BALANCING ============== 13519 LDB: ============== END OF LOAD BALANCING =============== 13519 SMD 592300 -6.65797 -12.6702 1.32405 0 0 -649.297 PRESSURE: 592300 -11698.5 -96.5039 120.082 -96.5039 -12116.3 409.795 133.645 396.464 -12735.5 GPRESSURE: 592300 688.427 -7.46937 195.394 -83.8028 132.326 393.52 47.1736 251.379 -708.017 PRESSAVG: 592300 578.624 53.1132 124.459 53.1132 532.564 71.1388 133.674 50.7273 -1049.63 GPRESSAVG: 592300 578.057 54.1613 129.449 55.791 541.75 76.9652 131.226 48.5727 -1049.59 ENERGY: 592300 6386.7732 12174.2134 4955.5735 238.2755 -113148.2910 925.1847 3.5594 0.0000 35374.7548 -53089.9565 309.9316 -88464.7114 -52907.3826 309.0309 -12183.4387 37.5786 454332.3426 20.5204 23.4055 LDB: ============= START OF LOAD BALANCING ============== 13521.3 LDB: TIME 13521.3 LOAD: AVG 1.56142 MAX 1.62255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2809 LDB: TIME 13521.3 LOAD: AVG 1.56142 MAX 1.62255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2809 LDB: ============== END OF LOAD BALANCING =============== 13521.4 SMD 592400 -6.45112 -12.8984 1.45106 0 0 -693.769 PRESSURE: 592400 -12203.6 -176.099 321.922 -176.099 -12444.8 683.334 357.27 653.617 -13905.7 GPRESSURE: 592400 -38.5759 111 372.587 -236.469 -96.2632 355.791 387.564 465.823 -1930.59 PRESSAVG: 592400 626.331 -90.2665 135.665 -90.2665 534.213 252.063 158.829 232.358 -1099.15 GPRESSAVG: 592400 623.261 -81.4228 133.187 -97.4316 532.788 255.225 158.188 237.618 -1097.39 ENERGY: 592400 6343.2819 12351.7041 4958.7677 238.7432 -113261.6995 901.9145 6.1404 0.0000 35370.1638 -53090.9839 309.8914 -88461.1477 -52899.8252 309.9715 -12851.3864 -688.4770 455725.8164 20.4658 19.5524 SMD 592500 -6.54908 -12.806 1.29144 0 0 -638.665 PRESSURE: 592500 -11700.4 -3.5237 55.5193 -3.5237 -11061.3 83.2487 75.6435 52.1394 -13178 GPRESSURE: 592500 672.232 75.4135 45.9804 129.181 995.102 154.42 191.735 167.327 -1097.64 PRESSAVG: 592500 571.216 -166.7 154.319 -166.7 569.442 138.177 179.874 107.638 -1181.35 GPRESSAVG: 592500 570.608 -167.688 148.061 -166.884 567.163 133.965 184.615 111.042 -1184.83 ENERGY: 592500 6435.3098 12206.8946 4933.9965 243.6440 -113239.8481 1167.3659 5.4815 0.0000 35211.7733 -53035.3824 308.5037 -88247.1556 -52856.2937 309.7147 -11979.9206 189.8978 454700.8119 -13.5631 -15.6879 SMD 592600 -6.50205 -12.8453 1.03575 0 0 -550.187 PRESSURE: 592600 -11865.9 -386.663 243.181 -386.663 -11662.4 -77.4461 275.702 -107.043 -13037.1 GPRESSURE: 592600 532.542 -210.77 322.581 -56.974 520.744 -89.8166 249.377 204.647 -1139.69 PRESSAVG: 592600 625.077 -105.59 137.262 -105.59 638.785 -7.65863 162.824 -36.6569 -1194.66 GPRESSAVG: 592600 630.097 -102.968 143.456 -105.034 638.224 -4.64462 166.267 -40.8963 -1188.84 ENERGY: 592600 6297.5978 12218.1037 5002.9781 273.4412 -113300.3913 1105.7973 7.4824 0.0000 35421.8963 -52973.0945 310.3446 -88394.9909 -52782.6038 309.2374 -12188.4758 -28.8016 453864.0519 23.0683 26.4919 SMD 592700 -6.6074 -12.6735 0.939967 0 0 -517.26 PRESSURE: 592700 -11475.5 -202.161 246.516 -202.161 -11859.6 -10.8237 274.356 -33.8595 -13286.3 GPRESSURE: 592700 686.792 1.46174 421.33 -63.0907 316.374 -35.4634 11.5888 66.124 -1152.44 PRESSAVG: 592700 590.159 -79.0004 169.323 -79.0004 552.981 153.974 200.236 127.996 -1209.62 GPRESSAVG: 592700 589.875 -82.0869 167.662 -80.4752 554.679 146.279 196.142 138.824 -1213.01 ENERGY: 592700 6407.9792 12116.0714 5051.3405 244.1517 -113253.3920 1078.9406 6.4600 0.0000 35353.1747 -52995.2739 309.7425 -88348.4486 -52807.9837 309.5222 -12207.1302 -49.7572 454349.5509 -22.1591 -22.8196 SMD 592800 -6.3277 -12.5189 1.02985 0 0 -548.833 PRESSURE: 592800 -11302.3 -355.937 279.897 -355.937 -11496.4 -107.977 295.206 -133.035 -12983.5 GPRESSURE: 592800 956.447 -179.691 57.3092 -359 1082.16 -150.419 -39.2309 -5.90538 -802.769 PRESSAVG: 592800 591.737 -66.1643 132.73 -66.1643 670.574 92.3676 154.336 72.5717 -1166.78 GPRESSAVG: 592800 590.372 -56.6103 121.379 -64.8574 672.991 103.323 153.571 62.8176 -1155.92 ENERGY: 592800 6348.0816 12271.8413 5094.5615 231.7058 -113603.0247 1251.1921 6.1527 0.0000 35326.5414 -53072.9483 309.5092 -88399.4897 -52885.9577 310.2757 -11927.4217 411.9464 454094.1047 31.8440 35.8148 SMD 592900 -6.33127 -12.7488 1.11561 0 0 -578.971 PRESSURE: 592900 -12271.5 -83.4056 160.049 -83.4056 -12266.9 -34.3256 179.846 -61.3331 -13265.3 GPRESSURE: 592900 370.082 -71.9145 352.785 -194.443 154.142 18.9555 313.02 197.062 -1247.86 PRESSAVG: 592900 522.577 -54.4543 141.015 -54.4543 592.198 -47.5556 156.209 -71.4672 -1157.61 GPRESSAVG: 592900 525.926 -56.9842 152.24 -51.8044 596.48 -60.064 150.524 -72.6641 -1165.55 ENERGY: 592900 6405.6625 12251.5265 5050.8472 225.9079 -113084.8453 932.9691 4.9789 0.0000 35122.6840 -53090.2692 307.7231 -88212.9532 -52910.6056 309.4699 -12601.2516 -241.2113 455498.8612 -14.2785 -14.3813 SMD 593000 -6.26206 -12.4166 1.31513 0 0 -648.63 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 593000 -11041.1 11.7853 -2.69022 11.7853 -11749.8 -47.3092 8.88484 -66.7742 -13035.3 GPRESSURE: 593000 823.028 59.1568 85.0817 -78.5167 602.127 -10.2216 181.802 67.769 -917.601 PRESSAVG: 593000 593.622 -49.3269 53.421 -49.3269 584.82 43.735 66.1092 18.6302 -1156.54 GPRESSAVG: 593000 582.229 -49.6334 48.8334 -48.0191 581.465 43.9152 79.3212 20.6811 -1156.04 TIMING: 593000 CPU: 13528.8, 0.0230681/step Wall: 13528.8, 0.0230681/step, 34.647 hours remaining, 176.097656 MB of memory 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 6272.6496 12133.4554 5044.8108 242.9306 -113166.0927 1043.2722 4.4838 0.0000 35332.4040 -53092.0863 309.5605 -88424.4903 -52904.1205 309.3438 -11942.0587 169.1848 454382.3980 7.3010 2.5527 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 -6.50424 -12.6101 0.885587 0 0 -499.758 PRESSURE: 593100 -11636.5 -249.553 192.842 -249.553 -11981.9 -179.58 206.943 -204.809 -13447 GPRESSURE: 593100 621.423 -147.863 121.866 -167.528 812.369 -102.978 -13.8663 -348.858 -1168.23 PRESSAVG: 593100 608.35 -61.7398 53.5036 -61.7398 542.142 -5.17437 69.3921 -28.6609 -1145.24 GPRESSAVG: 593100 615.919 -61.1651 55.2427 -62.1915 545.519 0.133188 53.1983 -18.1655 -1149.91 ENERGY: 593100 6488.9496 12162.9496 4967.3196 227.4463 -113636.3815 1393.3873 5.1489 0.0000 35272.0645 -53119.1155 309.0319 -88391.1801 -52938.8130 309.6447 -12355.1383 88.5197 454780.4120 1.7508 3.8431 SMD 593200 -6.49625 -12.7867 0.988479 0 0 -535.85 PRESSURE: 593200 -12112.8 306.004 -23.2178 306.004 -11257.2 520.344 -2.43429 499.672 -13005.8 GPRESSURE: 593200 597.312 219.695 163.726 222.997 1009.89 182.369 10.9279 224.934 -962.523 PRESSAVG: 593200 479.029 -29.1584 98.275 -29.1584 574.22 63.7509 114.96 41.862 -995.05 GPRESSAVG: 593200 479.598 -24.7937 97.9477 -23.36 577.07 60.8241 119.249 26.8641 -993.44 ENERGY: 593200 6417.2643 12108.0552 5017.1872 254.9600 -113543.0135 1310.3937 5.0632 0.0000 35216.2624 -53213.8274 308.5430 -88430.0898 -53030.3323 309.4769 -12125.2812 214.8914 454498.6685 19.3998 21.0763 SMD 593300 -6.64976 -12.9712 0.793836 0 0 -468.579 PRESSURE: 593300 -11954.2 10.8551 61.3756 10.8551 -12043.2 -7.09129 87.5957 -35.9861 -13376.2 GPRESSURE: 593300 320.899 -137.368 209.249 -24.705 61.5388 -141.06 122.408 107.878 -1277.93 PRESSAVG: 593300 491.276 -19.1624 53.5993 -19.1624 559.842 0.804845 75.2807 -21.7921 -1075.27 GPRESSAVG: 593300 497.684 -22.7008 51.6949 -17.4026 554.459 9.72201 72.4361 -11.4648 -1073.03 ENERGY: 593300 6400.0111 12299.6704 5041.1830 254.4127 -113356.6364 995.8836 4.7129 0.0000 35231.4531 -53129.3096 308.6761 -88360.7627 -52943.2775 308.9569 -12457.8444 -298.4962 455732.1404 -8.0488 -6.9632 SMD 593400 -6.47252 -12.4426 1.27357 0 0 -635.583 PRESSURE: 593400 -12213.3 -77.8684 -410.746 -77.8684 -12004 141.872 -401.587 124.294 -14082.1 GPRESSURE: 593400 -5.41958 -177.051 -338.327 162.982 99.8995 50.8276 -163.462 75.6104 -1926.9 PRESSAVG: 593400 513.443 -6.52635 -21.5832 -6.52635 625.361 148.895 -4.82594 129.887 -1056.04 GPRESSAVG: 593400 507.285 -10.236 -15.015 -8.97583 627.34 150.35 -1.31672 122.005 -1054.96 ENERGY: 593400 6456.0163 12217.3924 5014.0633 249.2550 -113191.7211 964.3305 2.8639 0.0000 35048.2709 -53239.5289 307.0712 -88287.7998 -53058.7674 309.2797 -12766.4741 -610.8063 456118.3268 27.5889 26.5556 SMD 593500 -6.48169 -12.7745 1.01938 0 0 -547.625 PRESSURE: 593500 -12024.3 -69.9712 287.034 -69.9712 -11027.7 301.794 304.122 292.546 -13007.8 GPRESSURE: 593500 323.793 -3.41596 -4.51075 -61.9217 1069.32 64.787 53.9567 206.549 -797.306 PRESSAVG: 593500 481.092 54.5398 -19.2798 54.5398 758.745 74.7672 -8.1852 59.2259 -1239.72 GPRESSAVG: 593500 487.201 62.8479 -25.6096 48.366 761.25 56.4908 -0.904556 70.9492 -1239.27 ENERGY: 593500 6341.1811 12166.2497 5083.5524 257.8424 -113554.4839 1320.6356 3.6426 0.0000 35212.7583 -53168.6218 308.5123 -88381.3801 -52983.7804 308.3825 -12019.9056 198.6023 455352.1784 0.0390 3.0620 SMD 593600 -6.39735 -12.5982 0.773656 0 0 -462.61 PRESSURE: 593600 -12398.8 121.886 -133.457 121.886 -11514.8 243.631 -119.056 242.868 -13286.2 GPRESSURE: 593600 -87.6149 113.176 -56.082 159.431 675.413 224.213 57.1548 188.416 -839.014 PRESSAVG: 593600 327.779 31.6742 191.73 31.6742 711.586 37.7542 207.253 30.3569 -1094.41 GPRESSAVG: 593600 319.268 17.7342 193.064 33.5056 707.211 45.8699 195.5 25.8017 -1089.46 ENERGY: 593600 6391.9778 12130.1963 5015.4869 252.9349 -113433.2175 1340.6157 3.6795 0.0000 35172.2758 -53126.0506 308.1576 -88298.3264 -52940.0021 309.4511 -12399.9057 -83.7387 455176.4103 -18.3484 -20.9956 SMD 593700 -6.61791 -12.5945 0.75953 0 0 -458.051 PRESSURE: 593700 -11451.1 -50.92 -18.4216 -50.92 -11232.1 31.6905 -10.7589 37.168 -12869.4 GPRESSURE: 593700 613.889 -172.439 4.56523 -52.4604 889.888 25.6329 173.179 42.5466 -715.956 PRESSAVG: 593700 502.076 16.8637 25.847 16.8637 719.346 67.5924 40.4611 70.8868 -1265.3 GPRESSAVG: 593700 506.711 20.8608 27.6617 14.077 716.61 73.5308 59.4108 71.0074 -1267.15 ENERGY: 593700 6373.4739 12093.2387 5044.1227 272.2224 -113572.1523 1432.5047 3.8125 0.0000 35297.6722 -53055.1050 309.2563 -88352.7773 -52869.6320 309.1994 -11850.8943 262.6070 454544.5839 -14.6248 -14.6087 SMD 593800 -6.59596 -12.6672 0.932706 0 0 -518.559 PRESSURE: 593800 -11168.3 150.626 390.844 150.626 -11165.3 288.69 400.715 293.824 -12946.9 GPRESSURE: 593800 945.314 -96.481 264.878 67.7411 928.863 329 172.697 152.701 -774.088 PRESSAVG: 593800 466.633 -86.4431 91.5148 -86.4431 624.112 58.8757 104.444 61.4696 -1224.32 GPRESSAVG: 593800 470.638 -96.8753 93.4502 -83.7383 627.363 58.3265 93.9714 47.0711 -1225.71 ENERGY: 593800 6359.9377 12044.0250 5021.8382 256.2470 -113264.6599 1166.1130 3.7892 0.0000 35365.7964 -53046.9135 309.8531 -88412.7099 -52860.7355 309.0201 -11760.1883 366.6966 455098.7028 -44.5241 -42.5684 SMD 593900 -6.65616 -12.5757 1.00841 0 0 -545.205 PRESSURE: 593900 -11881.9 -22.5854 153.933 -22.5854 -11530.4 12.1924 162.575 11.479 -13363.7 GPRESSURE: 593900 462.313 -116.343 62.9789 -12.133 570.204 -36.2558 29.324 180.471 -1282.74 PRESSAVG: 593900 565.061 -17.5699 93.8227 -17.5699 655.626 -3.20356 108.774 0.923355 -1166.31 GPRESSAVG: 593900 565.995 -10.0709 85.3714 -16.4757 651.946 -8.90481 115.331 16.5386 -1167.63 ENERGY: 593900 6322.3264 12137.3678 5055.9993 231.5916 -113288.2281 1279.4534 3.6872 0.0000 35240.6241 -53017.1782 308.7564 -88257.8023 -52827.9973 309.3588 -12258.6860 -83.4070 455457.1254 18.1267 16.7696 SMD 594000 -6.62065 -12.225 1.03355 0 0 -554.287 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 594000 -11938.2 -63.3055 398.34 -63.3055 -11531.6 100.467 399.043 88.0599 -12812.2 GPRESSURE: 594000 430.981 -7.22719 140.799 -74.6209 486.04 12.47 219.31 -154.036 -944.305 PRESSAVG: 594000 426.973 -11.0382 107.726 -11.0382 645.521 -1.31573 109.969 -11.7825 -1078.11 GPRESSAVG: 594000 420.544 -1.42766 115.746 -17.2707 652.687 0.955238 100.863 -22.9998 -1078.46 TIMING: 594000 CPU: 13551.8, 0.0229313/step Wall: 13551.8, 0.0229313/step, 34.4351 hours remaining, 176.097656 MB of memory 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 6297.9997 12262.3071 5021.7405 271.0960 -113410.8318 1315.9446 3.8430 0.0000 35192.5584 -53045.3424 308.3353 -88237.9008 -52863.1612 309.6768 -12093.9920 -9.0944 456549.6992 -1.8703 -1.7449 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 -6.68637 -12.4141 0.849462 0 0 -490.682 PRESSURE: 594100 -11399.7 -92.9118 -50.9166 -92.9118 -11323.4 188.792 -44.0977 175.088 -13374.1 GPRESSURE: 594100 1107.63 -25.6924 83.0918 -91.82 995.244 42.2031 -126.757 -36.6724 -1119.21 PRESSAVG: 594100 467.341 33.6869 115.544 33.6869 610.854 -32.547 119.406 -44.7298 -1098.48 GPRESSAVG: 594100 473.392 29.2087 109.6 47.5289 604.797 -37.1861 125.192 -41.6016 -1091.13 ENERGY: 594100 6483.4049 12113.6048 5076.5171 268.9054 -113521.0147 1386.6644 3.7303 0.0000 35063.4678 -53124.7201 307.2043 -88188.1879 -52943.9417 309.5087 -12032.3916 327.8848 455620.0793 -6.7632 -4.3152 SMD 594200 -6.45091 -12.3512 0.902266 0 0 -509.374 PRESSURE: 594200 -11719.8 415.944 357.672 415.944 -11793.6 236.871 363.989 223.993 -13504.7 GPRESSURE: 594200 546.273 186.137 414.521 235.857 656.838 115.272 335.012 93.1445 -1158.29 PRESSAVG: 594200 567.42 110.068 49.9662 110.068 593.35 9.21208 56.3141 -1.88338 -1174.77 GPRESSAVG: 594200 563.656 102.429 53.3758 108.47 594.449 16.6043 59.203 -8.89502 -1180.04 ENERGY: 594200 6337.3026 12242.3958 5007.3333 243.6709 -113230.9150 1139.5098 3.9026 0.0000 35084.6309 -53172.1692 307.3897 -88256.8001 -52992.5205 309.0309 -12339.3699 14.9401 455748.6471 -4.6658 -7.3113 SMD 594300 -6.51106 -12.5199 0.732696 0 0 -450.813 PRESSURE: 594300 -11949.3 -248.887 206.323 -248.887 -11991.9 152.3 219.877 134.963 -13546.8 GPRESSURE: 594300 379.09 -171.448 152.363 -75.2595 64.8001 143.095 48.6102 23.0027 -1394.02 PRESSAVG: 594300 580.501 46.9171 180.954 46.9171 572.23 91.1182 190.478 75.1261 -1163.17 GPRESSAVG: 594300 577.27 51.548 179.142 36.5939 567.098 92.4719 192.314 80.5158 -1166.61 ENERGY: 594300 6348.5518 12170.4857 5012.2441 258.8791 -112917.7226 935.0425 7.1823 0.0000 35048.6413 -53136.6959 307.0744 -88185.3372 -52952.5570 308.4968 -12495.9854 -316.7108 455655.8576 -3.4808 -7.4153 SMD 594400 -6.46335 -12.6697 0.782308 0 0 -468.395 PRESSURE: 594400 -11538.6 -422.61 322.663 -422.61 -11123.6 402.356 339.091 370.345 -12958.9 GPRESSURE: 594400 654.006 -319.216 142.358 -407.611 787.178 133.625 212.232 192.511 -947.685 PRESSAVG: 594400 478.89 -100.96 47.8764 -100.96 556.244 142.419 64.1145 115.521 -1015.67 GPRESSAVG: 594400 476.99 -99.7284 54.3399 -95.4618 555.562 137.892 52.0888 130.417 -1015.81 ENERGY: 594400 6386.3892 12257.6131 5018.7993 256.5564 -113102.9995 1022.9947 5.8728 0.0000 35077.8302 -53076.9438 307.3301 -88154.7741 -52892.3492 308.8623 -11873.6819 164.4998 454576.0076 6.4875 5.5792 SMD 594500 -6.78662 -12.8412 1.29371 0 0 -646.402 PRESSURE: 594500 -11398.3 -139.329 151.303 -139.329 -11113.2 278.613 168.09 254.769 -12955.3 GPRESSURE: 594500 754.591 -169.873 35.9854 -140.797 871.866 259.651 -49.6591 217.934 -958.79 PRESSAVG: 594500 549.131 -14.8692 126.755 -14.8692 606.641 77.4059 147.632 50.9507 -1212.06 GPRESSAVG: 594500 552.337 -5.72212 115.44 -16.1877 601.201 80.9264 146.473 44.3804 -1207.15 ENERGY: 594500 6330.9155 12079.9520 5038.6073 220.6937 -113195.1060 1164.6185 6.7327 0.0000 35302.6680 -53050.9182 309.3000 -88353.5862 -52863.4889 308.9446 -11822.2600 222.5558 454504.1293 -18.7624 -17.8708 SMD 594600 -6.51731 -12.8118 1.36776 0 0 -672.475 PRESSURE: 594600 -11579.5 147.936 35.9765 147.936 -11407.1 -84.6399 45.5477 -117.911 -13155.8 GPRESSURE: 594600 332.576 177.32 -61.1149 92.2986 608.965 32.4527 -59.9355 4.98945 -1036.73 PRESSAVG: 594600 587.098 -51.4836 130.117 -51.4836 638.522 81.7372 139.263 57.0341 -1195.53 GPRESSAVG: 594600 585.441 -62.6201 130.126 -55.4996 647.642 77.1 143.271 51.5305 -1196.11 ENERGY: 594600 6372.5877 12196.5106 5040.2334 251.1047 -113279.1464 1223.2494 5.9656 0.0000 35187.3145 -53002.1804 308.2894 -88189.4950 -52815.9100 309.5308 -12047.4759 -31.7293 455036.0366 10.0305 12.3238 SMD 594700 -6.77726 -13.1681 1.19768 0 0 -613.735 PRESSURE: 594700 -11606.7 -67.4895 418.096 -67.4895 -12212.8 203.449 433.403 179.464 -13325.5 GPRESSURE: 594700 268.098 137.294 197.275 -62.8643 19.4721 251.612 280.769 232.713 -1348.39 PRESSAVG: 594700 514.686 -77.6245 33.8175 -77.6245 668.092 6.8099 43.4938 -21.8789 -1210.96 GPRESSAVG: 594700 506.685 -73.7448 31.5007 -76.4841 672.343 9.11564 48.0531 -24.3039 -1205.04 ENERGY: 594700 6375.5089 12278.8025 5041.9315 256.7707 -112944.5659 997.5174 3.9920 0.0000 35074.8005 -52915.2424 307.3036 -87990.0430 -52736.8313 309.3251 -12381.6466 -353.6055 455466.1010 -9.3950 -8.6721 SMD 594800 -6.61867 -12.8593 1.14942 0 0 -597.318 PRESSURE: 594800 -11589.5 -58.6562 566.946 -58.6562 -12133.3 -106.53 582.837 -124.553 -12990.1 GPRESSURE: 594800 718.47 -88.7831 466.605 28.4742 377.601 -139.974 241.559 -76.8893 -864.175 PRESSAVG: 594800 452.654 -135.077 214.2 -135.077 620.343 -66.7387 228.147 -89.8038 -976.961 GPRESSAVG: 594800 456.808 -137.296 218.458 -127.833 615.443 -65.1355 226.847 -92.5288 -975.756 ENERGY: 594800 6402.0432 11977.7009 5099.8372 244.8122 -112925.1768 924.2006 6.2647 0.0000 35337.9124 -52932.4056 309.6088 -88270.3180 -52753.4087 309.7089 -12237.6503 77.2985 454647.0971 32.0120 32.1648 SMD 594900 -6.9024 -12.8092 0.895456 0 0 -509.44 PRESSURE: 594900 -11839.1 -272.863 535.915 -272.863 -12179 -7.72919 550.899 -27.5012 -13320 GPRESSURE: 594900 392.435 12.9629 302.91 -132.639 287.486 -41.0132 338.345 107.957 -1258.07 PRESSAVG: 594900 633.925 -120.025 325.144 -120.025 581.962 -49.4736 341.843 -67.4729 -1254.09 GPRESSAVG: 594900 638.095 -111.675 321.856 -127.616 581.307 -39.8962 348.199 -65.2931 -1263.9 ENERGY: 594900 6316.7142 12139.8653 5052.4421 251.2573 -113080.1252 1015.8115 5.6731 0.0000 35370.7796 -52927.5820 309.8968 -88298.3616 -52738.9723 308.8784 -12446.0204 -192.7156 456008.8669 -12.7361 -14.8337 SMD 595000 -6.80222 -12.8054 1.19357 0 0 -613.35 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 595000 -11494.5 -358.473 552.958 -358.473 -11395.7 138.854 561.846 133.454 -13082.5 GPRESSURE: 595000 560.749 -254.727 356.098 -149.63 1155.56 52.2756 91.1018 105.882 -962.464 PRESSAVG: 595000 558.204 -119.636 275.395 -119.636 571.694 34.1148 289.011 23.8092 -1151.21 GPRESSAVG: 595000 553.458 -133.16 284.711 -123.035 566.203 19.6904 278.518 21.9322 -1150.28 TIMING: 595000 CPU: 13574.9, 0.0231452/step Wall: 13574.9, 0.0231452/step, 34.7499 hours remaining, 176.097656 MB of memory 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 6423.2467 12177.0100 5106.0597 246.2206 -113261.8220 1193.5513 4.2906 0.0000 35112.1943 -52999.2488 307.6312 -88111.4431 -52819.5736 309.3608 -11990.8965 251.2811 455510.0907 -7.1046 -10.2060 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 -6.67687 -12.9463 1.20484 0 0 -617.614 PRESSURE: 595100 -11772.2 -341.905 36.3595 -341.905 -11686 152.473 45.123 144.429 -13449.5 GPRESSURE: 595100 191.998 -39.9503 -16.2648 -128.314 458.727 -11.828 -189.932 179.112 -1341.86 PRESSAVG: 595100 493.991 -119.392 126.605 -119.392 624.216 -9.77132 138.199 -17.4974 -1144.68 GPRESSAVG: 595100 497.424 -119.509 122.032 -108.523 627.515 -5.58233 141.48 -12.4668 -1146.42 ENERGY: 595100 6400.6596 12139.4297 5053.5479 238.9670 -113028.4378 926.9655 3.9281 0.0000 35248.9930 -53015.9470 308.8298 -88264.9400 -52834.7236 308.8229 -12302.5637 -230.3789 455342.5021 -8.8247 -7.1598 SMD 595200 -6.67899 -12.9375 0.977339 0 0 -538.928 PRESSURE: 595200 -10302.1 -251.217 104.848 -251.217 -10951.5 271.599 112.361 263.331 -12745.7 GPRESSURE: 595200 1675.82 -128.869 110.134 -169.081 1130.02 197.599 72.5399 212.823 -436.137 PRESSAVG: 595200 608.978 -150.328 240.996 -150.328 642.537 23.9505 248.263 17.608 -1250.12 GPRESSAVG: 595200 606.9 -136.874 240.692 -164.351 644.485 16.5535 250.813 28.9057 -1240.5 ENERGY: 595200 6281.7727 12286.8202 5095.5341 246.3227 -113458.9731 1302.1830 3.9288 0.0000 35234.2024 -53008.2093 308.7002 -88242.4117 -52827.1268 308.9071 -11333.0900 789.9034 454218.5587 0.4644 3.6293 SMD 595300 -6.89423 -12.8745 0.91009 0 0 -515.913 PRESSURE: 595300 -12128.7 -363.997 145.204 -363.997 -11802.3 -93.9507 147.811 -105.945 -13637.6 GPRESSURE: 595300 164.924 -326.179 83.6398 -148.303 203.713 -112.336 41.5076 -41.5361 -1755.48 PRESSAVG: 595300 644.768 -141.083 105.669 -141.083 628.105 48.53 110.887 34.9075 -1286.27 GPRESSAVG: 595300 644.731 -137.261 96.0223 -131.377 631.898 51.1831 108.621 29.2854 -1297.88 ENERGY: 595300 6410.0048 12108.3019 5028.0953 255.0075 -113117.8556 956.5732 3.6255 0.0000 35358.6041 -52997.6433 309.7901 -88356.2474 -52811.8475 309.4160 -12522.8529 -462.2799 455748.7566 -4.4666 -7.0841 SMD 595400 -6.91077 -12.916 0.932682 0 0 -524.109 PRESSURE: 595400 -12275.5 -263.502 378.212 -263.502 -10459.8 12.9416 386.526 14.4373 -12930.3 GPRESSURE: 595400 46.3434 -102.156 43.0884 -82.9032 1142.5 -12.2668 95.108 -34.6665 -986.899 PRESSAVG: 595400 512.176 -109.179 160.608 -109.179 759.013 24.1597 166.27 20.4869 -1234.19 GPRESSAVG: 595400 516.809 -115.661 162.594 -116.567 750.983 42.1851 166.581 8.58185 -1228.91 ENERGY: 595400 6333.7878 12275.3081 5059.6164 251.7489 -113255.8565 1141.5382 2.8163 0.0000 35230.3641 -52960.6767 308.6665 -88191.0408 -52769.6861 309.0530 -11888.5600 67.3140 455239.0986 12.3322 12.9604 SMD 595500 -6.87569 -12.9248 0.784477 0 0 -472.97 PRESSURE: 595500 -12335.5 -758.426 250.835 -758.426 -11558.3 456.568 266.609 455.902 -13119.9 GPRESSURE: 595500 235.033 -435.277 40.5207 -490.359 656.337 263.318 158.913 220.718 -1136.93 PRESSAVG: 595500 519.304 -219.683 102.575 -219.683 649.03 80.8676 116.184 81.0661 -1221.91 GPRESSAVG: 595500 513.571 -230.041 111.851 -205.707 658.107 69.1591 108.638 85.1112 -1225.89 ENERGY: 595500 6396.0359 12312.1943 4959.8191 252.6734 -113116.5319 1108.9537 4.8108 0.0000 35066.6111 -53015.4336 307.2318 -88082.0447 -52828.2955 309.1887 -12337.9067 -81.8537 455187.6539 -17.8578 -18.0714 SMD 595600 -6.76983 -12.8847 1.0865 0 0 -578.24 PRESSURE: 595600 -11793 -483.883 179.209 -483.883 -11956.1 -216.169 189.306 -212.778 -13858.8 GPRESSURE: 595600 522.955 -344.476 13.9728 -454.585 391.552 -49.6715 -9.62644 -289.894 -1620.92 PRESSAVG: 595600 567.054 -191.621 31.2828 -191.621 654.071 -1.61276 45.5342 -1.51162 -1228.69 GPRESSAVG: 595600 563.35 -174.17 28.8485 -200.092 650.291 7.29708 58.7572 -6.22357 -1227.11 ENERGY: 595600 6497.8481 12104.5895 5042.8052 259.8093 -113211.2058 977.8663 2.6225 0.0000 35277.2679 -53048.3971 309.0775 -88325.6650 -52862.8910 308.5370 -12535.9804 -235.4713 455170.2683 -2.5221 -4.4906 SMD 595700 -6.90326 -12.8086 1.26636 0 0 -641.069 PRESSURE: 595700 -11931.8 -317.905 -66.8098 -317.905 -11206.6 -95.0292 -71.8067 -99.6309 -13162.9 GPRESSURE: 595700 445.107 23.4485 -92.6395 -179.827 1012.04 -209.023 -111.627 -53.9616 -867.831 PRESSAVG: 595700 538.056 -99.7884 -13.3752 -99.7884 687.149 -43.8111 -9.48974 -47.7848 -1219.96 GPRESSAVG: 595700 541.309 -101.94 -4.41356 -109.39 686.346 -48.7281 -13.4399 -40.782 -1218.13 ENERGY: 595700 6495.7030 12167.9310 5051.2760 268.6526 -113277.2583 1125.9019 3.7209 0.0000 35135.0206 -53029.0524 307.8312 -88164.0730 -52842.3386 308.5519 -12100.4428 196.4379 455058.0962 1.7491 3.1753 SMD 595800 -7.12444 -12.9338 1.19864 0 0 -617.891 PRESSURE: 595800 -11136 -619.277 113.586 -619.277 -11621.8 -186.43 111.676 -188.534 -12531.5 GPRESSURE: 595800 1277.8 -419.477 -118.174 -361.177 1036.01 -121.332 -126.715 -126.517 -334.319 PRESSAVG: 595800 634.382 -208.957 29.5193 -208.957 644.936 -77.7223 26.8517 -79.524 -1244.6 GPRESSAVG: 595800 630.9 -217.026 16.8752 -187.895 654.44 -73.7464 24.3202 -84.0373 -1247.78 ENERGY: 595800 6373.7927 12257.4309 5006.0065 258.1965 -113583.2453 1343.3190 3.3585 0.0000 35267.6623 -53073.4789 308.9933 -88341.1412 -52895.6710 309.8694 -11763.0887 659.8333 453592.9945 11.5719 12.5201 SMD 595900 -6.89913 -12.9928 1.10998 0 0 -587.44 PRESSURE: 595900 -11481.5 271.737 86.317 271.737 -11631.9 -401.114 89.8888 -402.609 -13211.9 GPRESSURE: 595900 682.755 38.5322 24.8319 118.271 396.891 -266.348 157.661 -266.233 -1214.91 PRESSAVG: 595900 672.308 -71.8572 109.989 -71.8572 644.753 -20.1837 111.557 -24.2108 -1246.25 GPRESSAVG: 595900 669.421 -73.3085 117.626 -70.413 640.687 -29.0718 109.388 -24.7114 -1250.14 ENERGY: 595900 6341.0129 12221.0805 5062.3469 262.2982 -113273.5870 1049.4259 4.2558 0.0000 35241.4495 -53091.7174 308.7637 -88333.1668 -52903.9665 309.0843 -12108.4476 -45.0881 455105.8694 23.6053 19.9897 SMD 596000 -6.57935 -12.8953 1.28092 0 0 -647.171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 596000 -11392.3 118.309 -154.182 118.309 -11444.5 -495.758 -151.253 -497.118 -13571.7 GPRESSURE: 596000 1067.73 19.0356 -140.116 -20.8093 539.81 -240.086 -110.458 -58.8759 -1643.18 PRESSAVG: 596000 547.652 13.5411 58.6324 13.5411 600.273 -197.439 62.924 -198.01 -1049.95 GPRESSAVG: 596000 559.526 10.8068 63.2426 -2.42956 591.995 -195.638 66.7884 -188.857 -1049.63 TIMING: 596000 CPU: 13597.8, 0.0228787/step Wall: 13597.8, 0.0228787/step, 34.3434 hours remaining, 176.097656 MB of memory 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 6344.2360 12201.9694 5017.1492 251.8709 -113129.5818 904.6579 2.5390 0.0000 35229.9291 -53177.2303 308.6627 -88407.1594 -52994.3247 309.5248 -12136.2031 -11.8819 454746.4283 32.6573 33.9644 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 -6.93691 -12.9235 1.39583 0 0 -687.436 PRESSURE: 596100 -11436.7 -506.574 415.81 -506.574 -11552.9 -423.97 418.77 -425.427 -13125.5 GPRESSURE: 596100 800.634 -391.057 483.022 -233.989 774.09 -157.511 258.404 -161.399 -1177.86 PRESSAVG: 596100 590.187 -121.061 88.6113 -121.061 714.506 -107.818 88.7553 -106.259 -1310.82 GPRESSAVG: 596100 598.791 -116.797 82.6902 -114.855 715.906 -104.353 94.062 -107.257 -1310.85 ENERGY: 596100 6332.6251 12296.1836 5019.9163 255.6008 -113486.5190 1177.5711 1.6271 0.0000 35199.7654 -53203.2297 308.3985 -88402.9951 -53021.7964 309.1217 -12038.3622 132.2884 454944.6471 -2.0433 1.2823 SMD 596200 -6.92875 -12.7852 1.1269 0 0 -594.359 PRESSURE: 596200 -11825 -123.443 6.95908 -123.443 -11722.8 -275.621 11.0203 -277.419 -13499.9 GPRESSURE: 596200 379.906 -15.5838 21.5564 -89.6897 389.679 -206.828 112.641 -120.197 -1640.47 PRESSAVG: 596200 512.683 -162.717 -1.32932 -162.717 643.344 -124.198 5.44284 -126.185 -1169.82 GPRESSAVG: 596200 504.903 -163.99 -4.83025 -159.633 644.52 -127.183 22.6359 -129.148 -1170.36 ENERGY: 596200 6256.1287 12163.9628 5033.2685 257.8983 -113299.5180 1239.6198 1.9016 0.0000 35176.2478 -53170.4904 308.1924 -88346.7382 -52981.8025 308.5859 -12349.2243 -290.2937 455860.4699 -4.5991 -6.9784 LDB: ============= START OF LOAD BALANCING ============== 13611 LDB: ============== END OF LOAD BALANCING =============== 13611.1 SMD 596300 -6.77716 -12.5895 1.32874 0 0 -664.825 PRESSURE: 596300 -11728.8 -526.379 451.67 -526.379 -11510.4 -255.978 446.335 -258.705 -13837.5 GPRESSURE: 596300 635.925 -354.505 461.037 -428.152 725.004 -304.532 174.102 -264.333 -1583.58 PRESSAVG: 596300 515.848 -237.186 67.3393 -237.186 648.748 -82.6889 65.957 -86.9846 -1192.45 GPRESSAVG: 596300 517.8 -232.212 75.1639 -243.939 642.361 -86.0318 47.273 -97.4822 -1184.35 ENERGY: 596300 6369.5244 12112.6409 5009.5410 246.0535 -113471.2637 1326.3425 2.6577 0.0000 35220.1179 -53184.3858 308.5768 -88404.5037 -53001.6629 309.1440 -12358.8932 -74.2169 455306.4336 -9.2843 -8.0635 LDB: ============= START OF LOAD BALANCING ============== 13613.4 LDB: TIME 13613.4 LOAD: AVG 1.55829 MAX 1.6104 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28026 LDB: TIME 13613.4 LOAD: AVG 1.55829 MAX 1.6104 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28026 LDB: ============== END OF LOAD BALANCING =============== 13613.4 SMD 596400 -6.95889 -12.7163 1.37942 0 0 -682.778 PRESSURE: 596400 -11965.3 -319.148 92.2982 -319.148 -11737.5 377.536 94.1585 390.592 -13423.5 GPRESSURE: 596400 355.902 -352.938 165.454 -158.42 635.234 108.289 311.058 119.153 -1089.95 PRESSAVG: 596400 521.735 -277.171 140.298 -277.171 586.661 -67.823 136.516 -57.7183 -1150.44 GPRESSAVG: 596400 529.266 -292.636 138.918 -263.131 592.859 -72.5255 128.713 -53.2168 -1152.33 ENERGY: 596400 6361.2674 12319.1351 4996.4093 247.2471 -113519.8271 1263.6345 2.2687 0.0000 35155.8681 -53173.9969 308.0139 -88329.8650 -52995.7200 308.4319 -12375.4338 -32.9373 455951.2092 -14.0150 -10.0682 SMD 596500 -6.49471 -12.8577 1.4838 0 0 -719.386 PRESSURE: 596500 -11798.9 -257.991 75.1916 -257.991 -11847.9 -174.474 77.0228 -166.765 -13190 GPRESSURE: 596500 389.084 -37.4944 162.212 -80.8943 625.733 -20.398 18.4173 -221.441 -925.219 PRESSAVG: 596500 433.485 -222.731 102.459 -222.731 702.161 16.4202 104.573 24.7985 -1181.42 GPRESSAVG: 596500 426.995 -217.106 97.7426 -227.933 711.625 13.6451 120.274 32.3843 -1189.26 ENERGY: 596500 6415.8613 12305.8494 4976.7797 252.3668 -113602.5507 1287.8997 1.6863 0.0000 35233.9038 -53128.2038 308.6976 -88362.1076 -52945.5507 308.6338 -12278.9536 29.8660 454364.3925 -15.2572 -16.8794 SMD 596600 -6.74953 -12.7288 1.45224 0 0 -708.769 PRESSURE: 596600 -12048.5 -572.668 85.1842 -572.668 -11240.8 -18.7531 86.7989 -18.4609 -13602 GPRESSURE: 596600 356.551 -140.579 265.096 -374.648 829.097 -99.6726 -18.6835 -154.845 -1418.17 PRESSAVG: 596600 655.293 -237.914 39.7272 -237.914 678.513 -38.2959 39.1769 -33.8653 -1267.86 GPRESSAVG: 596600 656.493 -233.472 54.0761 -239.406 664.609 -35.9959 24.5312 -33.1973 -1266.91 ENERGY: 596600 6457.0350 12202.9208 5032.5884 251.7320 -113459.8314 1176.8822 1.0488 0.0000 35230.5789 -53107.0454 308.6684 -88337.6243 -52926.1960 310.0630 -12297.1080 -77.5057 454744.8014 21.9808 18.0622 SMD 596700 -6.80949 -12.7826 1.22258 0 0 -629.333 PRESSURE: 596700 -12219.6 -365.592 51.4226 -365.592 -11668.7 -99.6538 51.8145 -101.534 -13366.1 GPRESSURE: 596700 -3.82642 -277.899 -86.7907 -25.5115 530.072 -36.8827 55.8037 97.0787 -1455.68 PRESSAVG: 596700 554.756 -219.72 102.186 -219.72 759.035 -86.1192 103.056 -85.9462 -1275.67 GPRESSAVG: 596700 552.634 -210.836 85.4692 -221.654 754.338 -81.2216 103.896 -82.8185 -1261.5 ENERGY: 596700 6469.9109 12079.1549 5055.5990 263.2215 -113553.5016 1169.8930 1.5964 0.0000 35427.1702 -53086.9556 310.3908 -88514.1258 -52900.3310 308.8537 -12418.1068 -309.8118 455661.6668 12.7087 15.1559 SMD 596800 -6.5002 -12.6596 1.47096 0 0 -715.967 PRESSURE: 596800 -11447.4 -463.399 188.975 -463.399 -11611.8 -58.6031 193.966 -61.7126 -13098 GPRESSURE: 596800 619.774 -303.557 128.656 -387.762 670.286 -1.95187 251.747 61.3638 -1171.99 PRESSAVG: 596800 510.957 -204.344 35.261 -204.344 610.489 22.1831 36.769 17.7728 -1148.17 GPRESSAVG: 596800 510.527 -211.498 37.7407 -200.895 625.583 27.6748 35.9633 12.0745 -1156.94 ENERGY: 596800 6321.9338 12170.5033 4982.2765 258.4843 -113472.2402 1331.7552 1.8898 0.0000 35255.9435 -53149.4539 308.8907 -88405.3974 -52968.8663 309.4367 -12052.4019 39.3558 455473.5718 -8.9085 -6.9450 SMD 596900 -6.51828 -12.5665 1.47584 0 0 -718.009 PRESSURE: 596900 -11588.2 -257.39 98.7704 -257.39 -11085.2 105.836 108.462 108.002 -13098.7 GPRESSURE: 596900 933.043 -19.2318 55.3708 -111.086 1017.51 -4.24016 120.445 250.171 -849.91 PRESSAVG: 596900 597.235 -118.489 54.2786 -118.489 536.05 -53.5634 63.3143 -52.2569 -1075.35 GPRESSAVG: 596900 596.549 -122.482 56.9797 -116.445 548.452 -51.6952 63.0318 -45.0867 -1080.3 ENERGY: 596900 6367.5098 12217.7042 4921.8526 256.9341 -113601.3341 1400.2674 2.5176 0.0000 35320.8871 -53113.6613 309.4596 -88434.5484 -52926.9555 309.4934 -11924.0193 366.8796 454743.6984 19.3127 21.5656 SMD 597000 -6.51331 -12.8439 1.2747 0 0 -648.484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 597000 -11873.9 124.126 336.7 124.126 -11591.7 -263.34 344.951 -255.675 -13142.9 GPRESSURE: 597000 611.124 258.265 63.9303 -38.784 700.7 -40.5148 -22.0611 -11.4279 -1096.94 PRESSAVG: 597000 599.177 -123.173 49.8971 -123.173 535.825 33.9859 61.8057 38.8103 -1211.63 GPRESSAVG: 597000 601.219 -117.524 50.1672 -125.842 524.506 29.329 68.0657 39.0586 -1210.57 TIMING: 597000 CPU: 13620.8, 0.0229907/step Wall: 13620.8, 0.0229907/step, 34.5052 hours remaining, 176.097656 MB of memory 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 6393.7993 12216.8995 5021.8909 270.9698 -113164.2176 942.7127 1.3317 0.0000 35150.6158 -53165.9979 307.9678 -88316.6136 -52977.7316 309.1376 -12202.8209 71.6289 454978.6327 -25.5437 -28.2812 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 -6.53701 -12.7152 1.30474 0 0 -659.266 PRESSURE: 597100 -11322.1 -32.6137 71.418 -32.6137 -11551.5 193.426 85.2196 196.816 -13420.6 GPRESSURE: 597100 793.777 82.7777 136.539 6.47898 795.97 241.737 245.166 -39.8501 -1282.54 PRESSAVG: 597100 661.426 -171.235 -70.8827 -171.235 548.153 22.2376 -59.2872 27.1518 -1269.44 GPRESSAVG: 597100 650.714 -171.994 -73.5838 -164.576 542.008 17.3796 -59.9628 21.1057 -1262.79 ENERGY: 597100 6374.9307 12155.3630 4989.1398 246.7439 -113348.6737 1026.9082 2.2371 0.0000 35289.4468 -53263.9042 309.1842 -88553.3511 -53066.9654 308.1475 -12098.0731 102.4017 455092.2313 -19.9530 -23.3569 SMD 597200 -6.65454 -12.832 1.28009 0 0 -651.05 PRESSURE: 597200 -10698.8 -488.711 33.172 -488.711 -11535.6 569.242 41.637 565.708 -12771.7 GPRESSURE: 597200 1386.5 -9.34326 135.411 -56.1773 779.319 327.724 120.321 373.623 -689.135 PRESSAVG: 597200 672.207 -143.377 62.4161 -143.377 505.699 90.1719 75.0343 91.4683 -1195.45 GPRESSAVG: 597200 674.971 -144.563 73.2039 -135.471 508.335 82.2449 76.6867 82.3086 -1195.07 ENERGY: 597200 6374.1220 12224.4051 5038.4922 286.5677 -113527.7701 1158.1630 1.6561 0.0000 35219.6407 -53224.7233 308.5726 -88444.3640 -53038.8417 308.8750 -11668.6866 492.2277 454553.6173 -5.8490 -3.9224 SMD 597300 -6.5239 -12.8227 1.23504 0 0 -635.746 PRESSURE: 597300 -11587 -117.546 75.5664 -117.546 -11336.3 11.9641 82.0051 10.3759 -13627 GPRESSURE: 597300 374.414 86.3576 172.617 120.718 641.482 90.3657 137.629 128.795 -1449.16 PRESSAVG: 597300 711.305 -117.011 -59.3671 -117.011 569.149 79.1214 -50.0592 73.3467 -1194.72 GPRESSAVG: 597300 722.909 -111.639 -61.2564 -131.346 569.737 89.5386 -49.0424 90.3255 -1197.66 ENERGY: 597300 6392.9697 12280.2746 5032.2533 244.6215 -113599.3044 1109.9188 2.3443 0.0000 35296.5057 -53240.4165 309.2460 -88536.9221 -53053.3906 307.9930 -12183.4417 -144.4202 455618.8808 28.5774 31.6624 SMD 597400 -6.72066 -12.8478 1.10694 0 0 -591.592 PRESSURE: 597400 -11203.4 -154.44 141.191 -154.44 -11867.2 252.325 146.568 257.13 -13542.6 GPRESSURE: 597400 798.905 -288.151 -6.08668 -227.754 603.943 254.936 246.93 150.341 -1257.71 PRESSAVG: 597400 660.802 -21.2579 60.398 -21.2579 620.31 85.8423 69.6927 88.6344 -1327.97 GPRESSAVG: 597400 655.317 -27.8705 58.7753 -20.4369 621.596 88.3378 61.8123 79.1626 -1323.26 ENERGY: 597400 6357.9058 12208.2099 5066.0763 244.9241 -113684.9621 1350.3555 1.9431 0.0000 35233.0921 -53222.4554 308.6904 -88455.5474 -53037.1922 308.5673 -12204.3773 48.3795 454797.8766 -15.6185 -15.4479 SMD 597500 -6.81822 -13.0577 1.18755 0 0 -619.945 PRESSURE: 597500 -11820.4 -185.802 112.313 -185.802 -12029 6.3234 118.588 12.5622 -14355.3 GPRESSURE: 597500 543.538 -173.606 292.988 -76.1581 452.43 -6.28711 128.789 159.609 -1923.74 PRESSAVG: 597500 480.023 -44.678 157.427 -44.678 641.261 41.1149 164.209 43.2512 -1193.39 GPRESSAVG: 597500 478.981 -44.2919 153.594 -44.5725 638.021 27.2549 158.901 47.0916 -1190.21 ENERGY: 597500 6340.5494 12184.5956 5003.8351 260.5017 -113585.6194 1266.5659 1.9850 0.0000 35344.5685 -53183.0182 309.6671 -88527.5867 -52994.1802 308.8641 -12734.8961 -309.2566 455759.8689 -24.0355 -24.4018 SMD 597600 -6.45042 -13.0393 1.32968 0 0 -669.665 PRESSURE: 597600 -11706.5 -324.181 -161.154 -324.181 -11709.3 -159.899 -146.827 -167.692 -13475 GPRESSURE: 597600 716.058 -270.236 -83.0845 -189.44 452.08 -180.308 -94.3555 -59.4147 -1237.8 PRESSAVG: 597600 575.075 -46.72 141.835 -46.72 612.246 42.9122 151.706 42.0411 -1181.74 GPRESSAVG: 597600 581.488 -45.0762 135.874 -45.5451 613.212 59.0948 152.211 38.853 -1195.08 ENERGY: 597600 6456.3107 12238.9297 4996.3118 247.7536 -113401.7833 1315.4786 1.9981 0.0000 34980.7256 -53164.2751 306.4794 -88145.0007 -52981.1211 309.0952 -12296.9410 -23.2207 456138.7033 1.8612 -0.1265 SMD 597700 -6.78226 -12.7581 1.17936 0 0 -617.794 PRESSURE: 597700 -12011.9 -128.245 -181.164 -128.245 -12070.7 21.8291 -185.599 21.4168 -13679.2 GPRESSURE: 597700 389.154 -240.017 22.0343 -294.498 410.51 -11.4499 112.639 -36.6511 -1388.39 PRESSAVG: 597700 538.284 -125.173 49.0862 -125.173 581.651 69.2586 47.8569 70.6404 -1038.87 GPRESSAVG: 597700 535.995 -126.659 44.4652 -128.322 579.259 57.0639 61.7518 77.2037 -1038 ENERGY: 597700 6429.8526 12195.8843 4978.3453 258.7341 -113347.1827 1143.7597 2.1205 0.0000 35221.4855 -53117.0007 308.5888 -88338.4862 -52932.0285 308.7474 -12587.2816 -196.2403 456957.2124 27.0208 25.7529 SMD 597800 -6.85163 -12.8812 1.13529 0 0 -602.832 PRESSURE: 597800 -12073.9 -116.29 54.3922 -116.29 -11908.4 -314.578 53.499 -322.759 -13449.9 GPRESSURE: 597800 260.515 -76.1839 -148.051 120.204 330.094 -142.659 -104.521 -257.812 -1186.62 PRESSAVG: 597800 536.091 -95.3617 4.86589 -95.3617 640.835 -71.6629 -0.153736 -73.2303 -1146.29 GPRESSAVG: 597800 534.544 -95.3407 -0.25174 -93.552 637.612 -67.4858 -2.77501 -77.2967 -1138.23 ENERGY: 597800 6379.8744 12220.1475 5064.5923 250.8082 -113506.9308 1242.8922 1.2160 0.0000 35324.4616 -53022.9385 309.4910 -88347.4001 -52837.8936 309.8228 -12477.3951 -198.6710 456867.7872 10.2132 11.3079 SMD 597900 -6.60451 -12.9529 1.06649 0 0 -579.276 PRESSURE: 597900 -11202.8 -73.9352 74.411 -73.9352 -11370.9 -56.8413 78.94 -60.699 -12932.5 GPRESSURE: 597900 947.736 -53.7955 -19.6241 -101.423 1023.2 -50.5569 97.9427 -40.5213 -715.529 PRESSAVG: 597900 558.199 -123.568 -37.9428 -123.568 591.946 -64.4403 -36.6525 -69.9951 -1066.35 GPRESSAVG: 597900 557.364 -125.166 -34.8473 -117.833 589.047 -62.8462 -37.9329 -74.736 -1070.28 ENERGY: 597900 6325.4167 12207.1862 5003.8208 257.8151 -113460.6941 1329.9576 0.6540 0.0000 35297.0103 -53038.8333 309.2505 -88335.8437 -52849.9450 309.8616 -11835.4106 418.4676 456652.6873 27.9326 25.3771 SMD 598000 -6.72636 -12.8908 1.09126 0 0 -588.231 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 598000 -11370.6 6.63364 212.919 6.63364 -11161.3 -102.142 215.954 -100.751 -12544 GPRESSURE: 598000 896.335 -8.25489 104.459 -143.188 1033.57 -113.158 74.33 167.007 -542.637 PRESSAVG: 598000 464.279 -2.95422 89.9702 -2.95422 486.13 3.49129 94.7872 2.77688 -1114.37 GPRESSAVG: 598000 465.734 -5.81105 95.8654 -17.3092 499.917 8.5851 94.0549 4.58762 -1107.26 TIMING: 598000 CPU: 13643.8, 0.0230043/step Wall: 13643.8, 0.0230043/step, 34.5192 hours remaining, 176.097656 MB of memory 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 6273.8217 12279.4981 4994.6980 234.4307 -113363.6432 1233.9368 1.0804 0.0000 35332.3990 -53013.7785 309.5605 -88346.1775 -52821.7130 309.3690 -11691.9861 462.4233 456248.8956 -54.6552 -47.2015 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 -6.39501 -12.765 0.897442 0 0 -521.246 PRESSURE: 598100 -12190.9 -411.588 205.91 -411.588 -12014.2 -55.8381 219.295 -73.3646 -12923 GPRESSURE: 598100 105.243 -237.617 338.528 -109.075 163.837 -4.52512 59.6631 -19.8337 -1357.13 PRESSAVG: 598100 491.887 -111.901 48.9957 -111.901 537.938 119.702 56.646 109.514 -968.592 GPRESSAVG: 598100 491.157 -95.0935 51.6246 -107.564 524.928 117.116 47.1919 108.228 -966.905 ENERGY: 598100 6335.5480 12359.4177 5013.6173 260.4469 -113342.5006 1090.4827 2.2998 0.0000 35340.7242 -52939.9641 309.6334 -88280.6883 -52747.6942 309.6697 -12376.0117 -362.6846 457325.7726 20.4107 16.3934 SMD 598200 -6.42012 -12.9086 0.859568 0 0 -508.436 PRESSURE: 598200 -11466.8 -163.283 -145.808 -163.283 -11779.9 127.395 -127.671 109.779 -12440.8 GPRESSURE: 598200 625.826 -127.288 -53.9806 -9.75848 959.453 368.846 -43.0397 246.334 -472.371 PRESSAVG: 598200 386.651 -143.52 138.448 -143.52 516.998 39.683 149.609 25.7875 -921.525 GPRESSAVG: 598200 384.225 -154.668 136.483 -138.919 526.821 44.3559 155.424 32.3802 -925.321 ENERGY: 598200 6297.0363 12273.3933 5027.8663 260.2175 -113333.3710 1277.7887 3.3022 0.0000 35326.0867 -52867.6801 309.5052 -88193.7668 -52681.2060 309.7989 -11895.8267 370.9693 456231.2140 -5.9587 -4.7583 SMD 598300 -6.24495 -12.7032 1.10762 0 0 -594.956 PRESSURE: 598300 -11398.8 -405.64 409.881 -405.64 -12046.7 -32.4098 430.27 -49.1177 -13397.5 GPRESSURE: 598300 468.093 -183.693 286.824 19.8011 520.447 -109.971 291.456 -29.3376 -1175.15 PRESSAVG: 598300 471.176 -70.2199 119.83 -70.2199 609.743 45.1804 133.117 31.5922 -1141.53 GPRESSAVG: 598300 470.538 -74.8351 118.451 -76.9914 616.1 37.6377 130.895 40.5671 -1137.98 ENERGY: 598300 6380.3674 12313.5626 5038.3630 238.2225 -113183.9803 1038.3504 3.0281 0.0000 35220.7678 -52951.3186 308.5825 -88172.0864 -52762.6513 309.3148 -12280.9678 -62.2018 456353.1115 -20.2036 -17.1147 SMD 598400 -6.67423 -12.6505 0.953454 0 0 -541.747 PRESSURE: 598400 -12038.8 -127.568 255.899 -127.568 -11936.4 -120.732 272.553 -135.818 -13586.7 GPRESSURE: 598400 65.7833 -53.0999 155.168 -98.4994 360.911 -227.098 55.5766 55.2594 -1552.56 PRESSAVG: 598400 513.488 -110.128 74.8098 -110.128 697.005 77.6628 89.8936 64.0218 -1183.31 GPRESSAVG: 598400 512.795 -105.773 76.0521 -96.1626 697.528 80.96 97.0164 59.0862 -1192.33 ENERGY: 598400 6465.9295 12291.3326 5052.9464 254.2122 -113300.9526 987.5649 3.0623 0.0000 35308.8251 -52937.0795 309.3540 -88245.9047 -52752.7733 309.1984 -12520.6369 -375.2894 456698.3564 9.0626 5.9984 SMD 598500 -6.4941 -12.8234 0.957233 0 0 -543.407 PRESSURE: 598500 -11582.4 -147.145 299.549 -147.145 -11945.6 -36.4525 314.203 -56.3483 -13345.4 GPRESSURE: 598500 490.012 -367.824 222.207 -177.794 884.291 -42.7225 77.7909 -136.85 -924.448 PRESSAVG: 598500 460.809 -100.423 151.504 -100.423 606.55 -27.7726 166.769 -44.6376 -1034.06 GPRESSAVG: 598500 468.807 -113.866 149.378 -102.954 598.972 -38.158 160.015 -52.9562 -1032.2 ENERGY: 598500 6416.5403 12290.9460 5029.2561 241.1947 -113553.7556 1181.9980 3.4437 0.0000 35420.7217 -52969.6551 310.3343 -88390.3768 -52778.7077 310.2337 -12291.1394 149.9517 455645.8515 11.0999 11.8584 SMD 598600 -6.69156 -12.8761 1.08703 0 0 -588.845 PRESSURE: 598600 -11933.2 -140.173 197.381 -140.173 -12128.6 -353.819 205.705 -363.075 -13762 GPRESSURE: 598600 198.145 -147.562 79.2146 -286.288 332.76 -304.222 -4.20761 -124.162 -1622.13 PRESSAVG: 598600 518.239 -147.05 183.247 -147.05 658.651 -28.5595 198.031 -41.5368 -1214.56 GPRESSAVG: 598600 516.21 -141.74 184.061 -157.445 653.465 -15.0918 203.081 -41.5247 -1209.19 ENERGY: 598600 6325.6351 12348.1398 4984.3218 253.1194 -113272.1289 1076.2857 2.5027 0.0000 35264.4370 -53017.6873 308.9651 -88282.1243 -52829.4359 309.2184 -12607.9132 -363.7427 456365.5618 -12.5559 -13.1716 SMD 598700 -6.67539 -12.5961 1.16164 0 0 -615.113 PRESSURE: 598700 -11388.5 -46.2939 46.5072 -46.2939 -11930.9 -315.396 61.4587 -319.019 -13117.1 GPRESSURE: 598700 941.081 -125.917 5.74957 -86.6948 860.51 -138.755 208.793 -243.859 -1151.01 PRESSAVG: 598700 570.196 -238.744 147.702 -238.744 526.34 -62.0436 159.99 -71.099 -1105.64 GPRESSAVG: 598700 576.105 -234.34 153.501 -228.395 536.504 -66.7483 159.252 -65.5638 -1118.36 ENERGY: 598700 6399.0750 12213.8078 5039.7028 263.2688 -113524.6563 1313.6103 2.2843 0.0000 35246.8711 -53046.0362 308.8112 -88292.9073 -52860.6672 309.4822 -12145.4633 216.8599 456379.6154 -3.0362 -1.9164 SMD 598800 -6.62697 -12.6219 1.03119 0 0 -570.14 PRESSURE: 598800 -11735.7 206.214 -73.2573 206.214 -11663.4 274.597 -61.1175 276.459 -13785.2 GPRESSURE: 598800 811.129 26.2902 -107.505 225.452 791.803 19.4476 -116.487 303.923 -1490.73 PRESSAVG: 598800 546.674 -113.491 102.808 -113.491 762.91 -42.4612 115.015 -42.3841 -1295.4 GPRESSAVG: 598800 543.003 -104.758 102.618 -119.707 754.548 -51.5665 114.641 -45.7373 -1283.73 ENERGY: 598800 6449.1933 12341.3279 5017.4133 241.0051 -113499.0184 1341.3998 2.4580 0.0000 35182.0340 -52924.1870 308.2431 -88106.2210 -52741.4138 309.4551 -12394.7541 37.3997 456321.6637 4.7289 4.6080 SMD 598900 -6.43986 -12.531 0.87682 0 0 -516.861 PRESSURE: 598900 -11362.4 -41.8668 245.211 -41.8668 -11564.8 346.884 259.185 351.237 -13513.4 GPRESSURE: 598900 937.854 -121.36 263.622 -155.325 733.191 203.044 243.21 234.634 -1230.22 PRESSAVG: 598900 717.269 -41.468 107.925 -41.468 570.319 45.317 123.883 46.8969 -1254.29 GPRESSAVG: 598900 714.687 -47.5529 101.645 -45.489 570.058 65.8465 121.014 42.8106 -1249.76 ENERGY: 598900 6380.5485 12340.3164 5081.3511 255.9690 -113734.6169 1166.1362 1.8402 0.0000 35571.2679 -52937.1877 311.6533 -88508.4556 -52748.7427 310.4757 -12146.8531 146.9418 455964.2815 11.0985 11.6621 SMD 599000 -6.44486 -12.5014 0.905111 0 0 -527.037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 599000 -11342.5 -115.293 422.227 -115.293 -11267.9 -325.083 438.241 -329.153 -14061.1 GPRESSURE: 599000 915.804 -43.3451 481.768 -126.263 887.714 -142.071 407.805 -11.2129 -1416.59 PRESSAVG: 599000 768.133 -82.343 97.7038 -82.343 607.596 -10.1603 110.192 -12.3899 -1457.07 GPRESSAVG: 599000 758.466 -86.9176 99.8984 -70.391 614.034 -29.1588 99.2434 -18.2441 -1457.31 TIMING: 599000 CPU: 13666.7, 0.0229536/step Wall: 13666.7, 0.0229536/step, 34.4368 hours remaining, 176.097656 MB of memory 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 6458.7548 12447.6015 4992.0204 247.9738 -113836.4772 1266.2022 1.9508 0.0000 35367.3096 -53054.6641 309.8664 -88421.9737 -52866.9077 310.8170 -12223.8089 128.9770 455056.7852 -27.1147 -28.2684 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 -6.66909 -12.5431 0.905168 0 0 -527.404 PRESSURE: 599100 -12111.8 -58.3716 -201.322 -58.3716 -11974.7 -145.282 -174.1 -157.73 -14208.5 GPRESSURE: 599100 43.5502 53.6326 8.23742 62.979 141.811 -86.9688 -165.747 -19.5927 -1710.27 PRESSAVG: 599100 608.806 -34.3365 60.172 -34.3365 628.189 -54.4426 80.5168 -62.3909 -1186.8 GPRESSAVG: 599100 609.291 -28.175 59.8079 -44.4748 631.425 -50.7497 89.2269 -58.5106 -1190 ENERGY: 599100 6481.7483 12302.6428 5007.3698 248.9982 -113647.6259 1265.0901 5.0293 0.0000 35280.0868 -53056.6607 309.1022 -88336.7475 -52875.7214 310.9083 -12765.0222 -508.3028 455905.1922 16.7303 16.9049 SMD 599200 -6.73916 -12.6631 0.959309 0 0 -546.56 PRESSURE: 599200 -11457.6 145.899 89.5116 145.899 -11345.3 -17.3338 124.696 -24.9881 -12962.3 GPRESSURE: 599200 639.839 116.188 67.6014 72.9829 927.584 -62.5487 -57.7228 -2.82588 -884.592 PRESSAVG: 599200 532.755 -73.1267 123.314 -73.1267 663.363 -134.721 153.837 -147.522 -1179.05 GPRESSAVG: 599200 535.341 -83.1072 117.306 -64.6979 661.542 -132.844 159.203 -150.709 -1185.72 ENERGY: 599200 6392.2545 12329.4254 5022.4235 233.1928 -113495.1822 1290.0697 7.7335 0.0000 35116.0768 -53104.0060 307.6652 -88220.0828 -52915.0198 309.7202 -11921.7235 227.6103 455874.5074 5.6887 3.7210 SMD 599300 -6.82597 -12.3393 0.959518 0 0 -546.98 PRESSURE: 599300 -11296.3 -74.5522 335.481 -74.5522 -11279 71.3227 360.198 58.2371 -12580.5 GPRESSURE: 599300 897.525 61.5622 92.3549 -219.535 1116.99 -51.8583 149.592 -66.7185 -504.261 PRESSAVG: 599300 549.789 -50.0873 192.051 -50.0873 701.782 -36.2529 221.664 -46.1809 -1291.79 GPRESSAVG: 599300 545.744 -39.474 196.049 -57.5685 701.201 -41.9375 208.812 -34.7842 -1287.68 ENERGY: 599300 6413.2590 12247.0698 5053.2954 250.4206 -114092.9703 1612.9087 5.2227 0.0000 35402.6972 -53108.0970 310.1764 -88510.7942 -52924.1250 308.9873 -11718.6288 503.4167 454875.0797 -13.4065 -13.5778 SMD 599400 -6.75736 -12.5367 0.823521 0 0 -500.082 PRESSURE: 599400 -11627.7 -285.66 157.459 -285.66 -11928.6 95.8786 186.033 86.8207 -13845.7 GPRESSURE: 599400 426.627 -56.9468 -61.3184 -200.996 202.06 127.603 -73.987 97.3606 -1810.12 PRESSAVG: 599400 627.058 -28.9548 114.542 -28.9548 687.507 62.7984 140.258 49.5426 -1308.59 GPRESSAVG: 599400 636.122 -27.0307 119.867 -30.9149 674.693 67.4331 137.549 46.9462 -1306.24 ENERGY: 599400 6398.2271 12337.2493 5025.7224 243.2234 -113627.7850 1213.7146 6.1009 0.0000 35175.1192 -53228.4282 308.1825 -88403.5474 -53040.7565 309.2682 -12467.3183 -393.8096 456666.8785 1.9918 1.5243 SMD 599500 -6.89147 -12.3129 0.896939 0 0 -525.935 PRESSURE: 599500 -11377.2 -395.398 107.476 -395.398 -11582.1 383.596 133.905 364.965 -13040.9 GPRESSURE: 599500 403.244 -185.77 -35.76 -125.822 513.49 163.131 -16.4808 246.236 -1227.15 PRESSAVG: 599500 715.231 -114.074 136.712 -114.074 677.501 53.2556 162.709 38.7544 -1373.94 GPRESSAVG: 599500 714.701 -112.567 137.155 -107.16 692.632 51.1333 177.588 33.7543 -1386.33 ENERGY: 599500 6366.3399 12303.3688 5022.8690 251.4474 -113595.0393 1198.7642 6.1308 0.0000 35182.9780 -53263.1411 308.2514 -88446.1191 -53066.0907 308.5021 -12000.0721 -103.4715 456148.5715 6.2630 7.0008 SMD 599600 -6.6063 -12.4178 1.106 0 0 -598.908 PRESSURE: 599600 -11691.2 -134.56 134.658 -134.56 -10961.6 -194.935 158.587 -209.112 -12861.9 GPRESSURE: 599600 402.546 11.0043 54.9595 -56.5999 1085.12 -197.671 40.998 -198.56 -970.109 PRESSAVG: 599600 651.375 -30.4274 137.377 -30.4274 651.268 25.8774 161.835 10.6546 -1343.42 GPRESSAVG: 599600 656.851 -42.222 136.736 -32.5403 645.688 30.3804 162.749 13.2621 -1339.52 ENERGY: 599600 6363.8397 12231.9142 5018.3102 256.9312 -113892.8810 1393.9988 4.3230 0.0000 35288.4413 -53335.1226 309.1754 -88623.5638 -53145.9541 308.9141 -11838.1993 172.5205 454859.2457 -13.5936 -12.3276 SMD 599700 -6.69001 -12.2884 0.973934 0 0 -553.377 PRESSURE: 599700 -11819.2 -242.677 490.936 -242.677 -11396.1 294.848 523.17 293.048 -13403 GPRESSURE: 599700 494.182 -102.377 406.673 -90.6019 742.59 -167.777 516.785 170.485 -995.637 PRESSAVG: 599700 571.354 -12.3952 225.863 -12.3952 748.821 44.5938 255.424 34.9641 -1291.28 GPRESSAVG: 599700 571.183 -17.8864 214.433 -10.744 749.245 49.5371 256.065 29.0879 -1279.59 ENERGY: 599700 6475.5786 12343.6915 4939.0305 254.4637 -113860.2280 1407.7752 5.7815 0.0000 35136.0389 -53297.8681 307.8401 -88433.9070 -53114.1471 309.1918 -12206.1031 80.3783 455942.5768 9.6314 13.6125 SMD 599800 -6.93198 -12.4073 1.06231 0 0 -584.427 PRESSURE: 599800 -12466.2 -192.723 119.818 -192.723 -11629.7 -229.41 144.363 -236.34 -13835.3 GPRESSURE: 599800 103.66 -205.767 14.2748 -189.737 722.9 -119.592 82.5679 -101.591 -1338.49 PRESSAVG: 599800 562.384 -36.7424 177.968 -36.7424 728.685 -29.2036 205.765 -35.1495 -1268.57 GPRESSAVG: 599800 564.957 -25.8888 190.713 -48.1319 734.035 -32.3584 203.523 -27.3261 -1268.09 ENERGY: 599800 6508.6279 12221.5218 5024.6552 261.2391 -113755.6368 1198.2920 3.5673 0.0000 35230.1039 -53307.6296 308.6643 -88537.7335 -53119.6976 308.4311 -12643.7002 -170.6446 456265.5072 7.4986 10.3012 SMD 599900 -6.93795 -12.5018 1.23793 0 0 -645.783 PRESSURE: 599900 -11741.7 -289.623 530.954 -289.623 -11799.5 -315.64 551.002 -328.546 -13185.5 GPRESSURE: 599900 685.967 -40.6057 374.553 -158.62 520.243 16.1815 453.797 -95.6193 -1012.81 PRESSAVG: 599900 501.777 -104.372 260.181 -104.372 683.361 -60.3013 282.599 -72.0983 -1205.85 GPRESSAVG: 599900 503.073 -102.083 251.827 -96.9483 678.205 -49.4807 271.338 -66.8144 -1215.69 ENERGY: 599900 6358.4680 12421.8063 4982.9793 273.2357 -113731.9810 1184.8097 3.1632 0.0000 35178.4413 -53329.0775 308.2116 -88507.5188 -53143.9097 309.0407 -12242.2162 64.4658 456351.8358 -6.9027 -11.4695 SMDTITLE: TS CURRENT_POSITION FORCE SMD 600000 -6.78712 -12.6914 1.17804 0 0 -625.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 600000 -12259.2 -52.5722 488.427 -52.5722 -12018 -275.134 502.87 -283.258 -14440.5 GPRESSURE: 600000 10.9393 84.5375 450.961 -143.924 632.346 -93.4981 419.597 45.4984 -2090.03 PRESSAVG: 600000 526.086 -54.1248 223.499 -54.1248 596.75 86.9394 243.468 78.9049 -1161.53 GPRESSAVG: 600000 512.811 -63.6587 221.869 -55.0119 595.656 74.7911 247.218 72.3012 -1158.98 TIMING: 600000 CPU: 13689.6, 0.0228933/step Wall: 13689.6, 0.0228933/step, 34.3399 hours remaining, 176.097656 MB of memory 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 6404.4769 12343.5484 5053.0802 254.2714 -113485.9211 1097.2199 1.8759 0.0000 34997.7731 -53333.6753 306.6287 -88331.4484 -53143.8154 308.9916 -12905.8921 -482.2483 457313.1915 -12.8974 -16.8359 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 -6.87866 -12.6772 0.861067 0 0 -515.558 PRESSURE: 600100 -11727.9 38.762 457.453 38.762 -11422.8 -179.751 477.453 -184.055 -13083.5 GPRESSURE: 600100 637.031 70.0741 469.936 -52.2665 962.299 -29.9646 482.192 101.958 -1047.54 PRESSAVG: 600100 495.586 5.69319 231.068 5.69319 778.612 -96.5883 248.931 -102.983 -1224.36 GPRESSAVG: 600100 501.541 15.4168 238.396 4.01172 772.381 -101.022 252.127 -101.074 -1222.31 ENERGY: 600100 6397.8919 12267.6795 4963.4214 256.0622 -113611.6455 1158.9474 3.3443 0.0000 35183.5422 -53380.7567 308.2563 -88564.2989 -53195.1793 309.0564 -12078.0665 183.9294 456650.9826 16.6129 17.2051 SMD 600200 -6.98433 -12.3425 0.923476 0 0 -537.586 PRESSURE: 600200 -11599.2 -4.48523 85.0752 -4.48523 -11638.5 177.694 113.288 163.45 -13244.5 GPRESSURE: 600200 609.411 -85.1182 99.8644 64.1782 717.343 152.261 158.168 108.07 -1047.28 PRESSAVG: 600200 470.852 -48.6433 169.803 -48.6433 714.793 -38.4277 194.781 -47.438 -1171.08 GPRESSAVG: 600200 472.295 -43.0525 165.172 -49.4312 710.659 -35.967 197.997 -41.2442 -1181.35 ENERGY: 600200 6480.0105 12361.3759 4981.8291 233.0830 -114088.3999 1449.3108 4.8188 0.0000 35206.7616 -53371.2102 308.4597 -88577.9718 -53182.8505 308.9900 -12160.7351 93.1582 454864.9389 4.8552 0.5357 LDB: ============= START OF LOAD BALANCING ============== 13703 LDB: ============== END OF LOAD BALANCING =============== 13703 SMD 600300 -6.92944 -12.6013 0.981766 0 0 -558.183 PRESSURE: 600300 -11680.1 -45.036 21.6694 -45.036 -10733.5 31.7752 47.0888 9.80665 -13078.5 GPRESSURE: 600300 430.28 -5.28132 -11.5776 -66.3812 1366.34 -40.4136 94.5827 -18.2969 -995.771 PRESSAVG: 600300 452.461 -32.6394 103.401 -32.6394 612.552 18.6127 131.081 0.193494 -1167.99 GPRESSAVG: 600300 449.598 -34.0236 106.026 -33.7757 614.294 22.9308 130.417 -8.62306 -1162.35 ENERGY: 600300 6474.0751 12260.0036 5000.8759 254.8905 -113752.7765 1305.9376 4.3450 0.0000 35178.3466 -53274.3022 308.2108 -88452.6489 -53091.5762 308.5428 -11830.6869 266.9507 455606.6641 -34.3263 -32.8181 LDB: ============= START OF LOAD BALANCING ============== 13705.2 LDB: TIME 13705.2 LOAD: AVG 1.56373 MAX 1.61306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28428 LDB: TIME 13705.2 LOAD: AVG 1.56373 MAX 1.61306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28428 LDB: ============== END OF LOAD BALANCING =============== 13705.2 SMD 600400 -6.51121 -12.7249 1.15684 0 0 -619.35 PRESSURE: 600400 -11604.9 -206.355 279.678 -206.355 -11415.6 284.22 309.416 261.808 -13285.8 GPRESSURE: 600400 338.645 -98.3354 280.048 -112.141 506.622 260.668 299.147 334.057 -1273.1 PRESSAVG: 600400 449.738 -85.7656 104.785 -85.7656 760.866 -47.0982 134.437 -64.5296 -1147.78 GPRESSAVG: 600400 446.819 -84.3474 101.145 -84.0347 772.067 -51.4873 127.468 -69.6559 -1144.03 ENERGY: 600400 6405.7380 12290.8210 4996.3471 254.5648 -113797.2715 1172.3659 3.9423 0.0000 35375.8395 -53297.6529 309.9411 -88673.4924 -53106.9669 309.1404 -12102.1007 -142.6127 454862.4323 20.9408 24.9532 SMD 600500 -6.72319 -12.7323 0.785326 0 0 -490.635 PRESSURE: 600500 -11759.9 -313.742 111.485 -313.742 -11767.5 -537.462 128.741 -549.253 -13748 GPRESSURE: 600500 400.075 -190.348 -45.3508 -78.8387 542.28 -262.389 -49.7499 -95.1444 -1432.73 PRESSAVG: 600500 587.17 -82.3392 101.323 -82.3392 586.741 -44.601 123.122 -59.2191 -1141.22 GPRESSAVG: 600500 600.009 -87.4825 99.0227 -77.8202 589.383 -39.2569 127.244 -52.5377 -1149.28 ENERGY: 600500 6365.5185 12377.8668 5000.4694 281.7750 -113567.7592 1169.8956 2.2015 0.0000 35012.9595 -53357.0730 306.7618 -88370.0324 -53167.6053 308.8672 -12425.1371 -163.4599 455492.0627 10.8964 13.3691 SMD 600600 -6.881 -12.667 0.900556 0 0 -531.013 PRESSURE: 600600 -11507 -242.862 200.932 -242.862 -11820.9 -184.155 213.74 -204.573 -13242.4 GPRESSURE: 600600 1005.74 -267.888 239.732 -189.183 632.325 -177.124 194.214 -107.917 -904.34 PRESSAVG: 600600 522.832 -100.913 101.462 -100.913 738.929 -220.866 119.196 -237.37 -1186.53 GPRESSAVG: 600600 523.391 -101.465 100.922 -98.8759 732.662 -228.243 120.492 -238.419 -1170.69 ENERGY: 600600 6415.5992 12268.7294 5040.4140 242.3779 -113736.7767 1285.0453 2.2958 0.0000 35185.6234 -53296.6916 308.2745 -88482.3150 -53104.8720 308.4232 -12190.0864 244.5741 453796.0418 25.0784 28.4547 SMD 600700 -6.69689 -12.5864 1.00963 0 0 -569.25 PRESSURE: 600700 -11787.5 -273.442 513.633 -273.442 -12157.9 -448.914 526.365 -473.267 -13107.5 GPRESSURE: 600700 549.586 -115.128 525.628 -344.342 227.463 -298.632 193.795 -85.5633 -1193.15 PRESSAVG: 600700 598.47 -143.733 70.733 -143.733 587.532 -109.579 83.0984 -133.052 -1151.56 GPRESSAVG: 600700 589.243 -149.312 69.9905 -143.484 591.167 -109.706 79.9423 -131.134 -1166.84 ENERGY: 600700 6333.8186 12235.5508 4990.4370 242.0403 -113486.1768 967.5828 3.2933 0.0000 35396.6620 -53316.7920 310.1235 -88713.4541 -53122.0035 308.9404 -12350.9611 -138.7006 454493.7081 11.4806 4.5249 SMD 600800 -6.60272 -12.6286 0.866317 0 0 -519.813 PRESSURE: 600800 -11692.4 -119.461 378.567 -119.461 -12337.3 -245.809 388.096 -273.29 -13597 GPRESSURE: 600800 655.802 -143.727 223.495 180.578 442.504 -101.672 222.81 -189.796 -1368.6 PRESSAVG: 600800 685.717 -106.703 153.205 -106.703 531.988 -84.5245 167.633 -115.965 -1095.11 GPRESSAVG: 600800 686.645 -97.4991 161.727 -118.032 531.353 -75.0638 166.826 -111.991 -1095.69 ENERGY: 600800 6473.3284 12269.1450 4988.5835 245.3835 -113507.5587 1074.5341 3.6410 0.0000 35209.3200 -53243.6231 308.4822 -88452.9431 -53057.0364 309.3739 -12542.2347 -90.0966 453776.5759 40.8661 40.7705 SMD 600900 -6.64233 -12.6367 0.655873 0 0 -447.053 PRESSURE: 600900 -11686.3 -70.9621 454.996 -70.9621 -11590.8 -14.5608 453.425 -37.902 -13729.2 GPRESSURE: 600900 449.413 -184.237 344.55 -147.29 574.054 -42.8031 253.821 5.70281 -1444.22 PRESSAVG: 600900 592.6 -92.379 97.7837 -92.379 557.664 4.10209 101.281 -24.4277 -1146.7 GPRESSAVG: 600900 589.206 -96.335 108.555 -83.0581 553.326 -4.70802 90.8673 -23.4451 -1135.68 ENERGY: 600900 6426.3487 12320.0726 5023.0101 265.3031 -113498.5150 1024.2835 2.3601 0.0000 35319.6187 -53117.5183 309.4485 -88437.1370 -52934.5205 309.5621 -12335.4370 -140.2504 453860.5452 1.1872 2.2841 SMD 601000 -6.59677 -12.6443 0.876748 0 0 -524.131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 601000 -11084 -205.058 -34.8583 -205.058 -11576.3 152.823 -29.2998 149.283 -13237.9 GPRESSURE: 601000 963.488 -47.0022 -2.52377 -239.507 731.496 -38.8571 82.3394 -183.661 -941.073 PRESSAVG: 601000 645.725 -19.9707 120.504 -19.9707 570.51 102.648 124.417 84.9932 -1191.97 GPRESSAVG: 601000 651.521 -25.808 114.859 -25.465 572.449 107.683 130.845 68.2496 -1201.49 TIMING: 601000 CPU: 13712.5, 0.0229167/step Wall: 13712.5, 0.0229167/step, 34.3686 hours remaining, 176.097656 MB of memory 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 6429.8481 12289.5277 5064.7899 258.2309 -113957.6377 1421.9648 1.1528 0.0000 35285.0789 -53207.0445 309.1459 -88492.1234 -53024.6994 310.0561 -11966.0637 251.3036 454252.6609 8.0897 7.4923 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 -6.71263 -12.6394 0.791847 0 0 -494.985 PRESSURE: 601100 -11357.2 52.6745 302.372 52.6745 -12199.6 195.187 309.117 185.773 -13349.4 GPRESSURE: 601100 759.83 13.3575 151.204 176.281 346.334 33.1251 155.2 73.7876 -853.04 PRESSAVG: 601100 583.409 15.1373 54.2789 15.1373 518.972 118.164 68.5721 107.183 -1082.88 GPRESSAVG: 601100 589.764 20.2576 38.4654 16.2747 524.441 119.639 73.2031 106.928 -1073.36 ENERGY: 601100 6436.4987 12332.1280 5043.7884 256.4813 -113466.3896 1181.2265 1.8335 0.0000 34945.9667 -53268.4666 306.1748 -88214.4333 -53084.0428 309.7498 -12302.0543 84.3748 454377.4509 6.5011 13.6144 SMD 601200 -6.92918 -12.3158 0.562518 0 0 -415.664 PRESSURE: 601200 -11869.7 166.09 -371.097 166.09 -11513.6 404.55 -361.736 385.096 -13258.1 GPRESSURE: 601200 586.215 67.8601 -82.9444 93.5089 650.811 161.261 -165.341 79.5074 -926.434 PRESSAVG: 601200 614.448 -23.1708 82.4669 -23.1708 532.937 107.132 89.3575 97.1626 -965.752 GPRESSAVG: 601200 611.671 -17.1024 83.5896 -20.6235 534.037 100.288 95.9246 106.021 -972.189 ENERGY: 601200 6494.5335 12190.9851 5012.2889 236.3618 -113497.6001 1074.2735 2.7945 0.0000 35324.9802 -53161.3827 309.4955 -88486.3629 -52981.8763 308.4565 -12213.7936 103.5305 453711.4747 60.5443 57.8395 SMD 601300 -6.67534 -12.4898 0.643227 0 0 -444.05 PRESSURE: 601300 -12212.2 -193.257 -268.425 -193.257 -11720.5 234.045 -252.255 221.067 -13861.6 GPRESSURE: 601300 389.621 -180.839 -217.289 -261.358 428.43 114.834 -168.845 48.9134 -1604.41 PRESSAVG: 601300 633.264 -74.1301 51.434 -74.1301 649.758 190.164 65.1237 172.536 -1237.79 GPRESSAVG: 601300 629.914 -78.2709 50.5823 -85.7008 639.962 188.471 68.3199 170.692 -1235.94 ENERGY: 601300 6415.0767 12223.4991 5035.6119 256.7877 -113852.7333 1249.3118 3.3471 0.0000 35534.3222 -53134.7769 311.3296 -88669.0991 -52944.4638 310.4275 -12598.0898 -262.1211 453743.5141 15.0762 11.3113 SMD 601400 -6.98955 -12.2432 0.976337 0 0 -560.118 PRESSURE: 601400 -11374.3 -153.918 30.6407 -153.918 -10963.5 68.7603 49.4329 51.2361 -12626.4 GPRESSURE: 601400 1051.8 -29.4619 88.3953 -101.593 1240.48 -146.538 -91.5522 -7.44477 -661.713 PRESSAVG: 601400 513.446 -29.7563 4.19902 -29.7563 657.391 176.288 22.4461 160.163 -1197.86 GPRESSAVG: 601400 513.837 -45.0339 15.678 -19.8997 671.103 172.766 9.65093 166.964 -1200.88 ENERGY: 601400 6422.4919 12377.0549 4969.6469 237.9330 -113898.0553 1434.1437 3.5701 0.0000 35237.4356 -53215.7792 308.7285 -88453.2148 -53030.2549 310.1139 -11654.7252 543.5247 453411.1745 -9.0084 -5.3138 SMD 601500 -6.6781 -12.7135 0.987326 0 0 -564.283 PRESSURE: 601500 -11496.7 184.032 -109.237 184.032 -11590.9 376.616 -97.6329 353.678 -12837.7 GPRESSURE: 601500 565.782 -85.3016 -75.0147 48.8034 545.818 258.331 -81.178 175.012 -1229.28 PRESSAVG: 601500 556.689 -114.828 79.5583 -114.828 588.652 83.8888 94.1421 62.1595 -1066.98 GPRESSAVG: 601500 551.409 -105.563 81.0241 -114.214 584.863 93.6667 92.5137 51.658 -1069.28 ENERGY: 601500 6444.1307 12122.1703 4942.8420 250.0237 -113535.0110 1318.9356 2.7753 0.0000 35247.4050 -53206.7283 308.8158 -88454.1334 -53025.2646 309.2627 -11975.0846 -39.2276 454974.2800 26.1196 22.3305 SMD 601600 -6.65084 -12.7387 1.36855 0 0 -697.067 PRESSURE: 601600 -11453.3 -90.5067 -60.791 -90.5067 -11088.5 497.982 -39.8066 479.262 -12940.3 GPRESSURE: 601600 755.467 -46.5532 36.5434 -229.399 1039.15 347.244 -91.922 236.289 -880.133 PRESSAVG: 601600 601.869 -141.455 48.5665 -141.455 527.888 131.416 64.0272 110.215 -1223.67 GPRESSAVG: 601600 603.606 -137.792 45.4592 -140.563 526.751 130.018 64.4113 107.024 -1214.84 ENERGY: 601600 6293.2511 12290.3317 4970.2677 235.1578 -113595.8216 1219.2220 4.1014 0.0000 35444.3107 -53139.1793 310.5410 -88583.4899 -52949.0761 309.3221 -11827.3632 304.8283 454466.6889 -31.3029 -28.1613 SMD 601700 -6.65828 -12.9924 1.30835 0 0 -676.501 PRESSURE: 601700 -11802.8 -124.928 51.4933 -124.928 -11672.7 112.931 80.2076 79.8037 -13898.9 GPRESSURE: 601700 454.576 -2.76497 93.1068 -176.605 429.944 97.959 98.1024 33.7111 -1518.8 PRESSAVG: 601700 538.134 -114.338 113.757 -114.338 630.469 76.3994 137.259 49.7502 -1193.38 GPRESSAVG: 601700 543.907 -108.61 115.246 -120.697 635.093 71.9972 145.51 55.7078 -1195.54 ENERGY: 601700 6448.3342 12387.4202 5043.1104 257.8208 -113606.6128 1070.9819 3.4976 0.0000 35240.2094 -53155.2382 308.7528 -88395.4476 -52971.0594 309.7396 -12458.1564 -211.4281 454081.2881 -8.2585 -5.5147 SMD 601800 -6.82602 -12.509 1.42978 0 0 -719.032 PRESSURE: 601800 -11683 -214.017 16.1826 -214.017 -11569.8 -108.303 27.3002 -125.202 -13694.3 GPRESSURE: 601800 628.592 -148.73 98.0408 -42.9243 856.974 -266.898 28.2046 -150.486 -1143.02 PRESSAVG: 601800 502.364 -58.7128 110.077 -58.7128 687.814 146.535 127.858 127.298 -1169.55 GPRESSAVG: 601800 495.531 -54.3921 102.566 -61.5308 690.614 148.931 127.567 126.943 -1168.37 ENERGY: 601800 6426.7346 12214.1951 4985.4173 255.2051 -113598.3767 1221.8717 2.5481 0.0000 35307.6919 -53184.7129 309.3440 -88492.4047 -52996.8205 310.3839 -12315.7134 114.1833 453993.0948 6.8777 5.9237 SMD 601900 -6.67276 -12.4036 0.900025 0 0 -535.345 PRESSURE: 601900 -12051.7 -507.049 69.0615 -507.049 -11574.7 276.445 87.0166 249.721 -13304.7 GPRESSURE: 601900 516.306 -242.285 226.218 -167.723 935.943 142.119 90.2709 258.026 -903.521 PRESSAVG: 601900 490.065 -102.971 105.426 -102.971 761.29 136.732 118.778 114.068 -1240.42 GPRESSAVG: 601900 493.233 -110.02 108.154 -83.6899 760.507 136.831 116.264 108.884 -1248.03 ENERGY: 601900 6335.4301 12298.0374 4993.2265 267.4833 -113774.0524 1291.0777 3.4900 0.0000 35343.0065 -53242.3009 309.6534 -88585.3074 -53057.4751 309.6512 -12310.3304 182.9094 453288.5285 3.6444 1.9037 SMD 602000 -6.6789 -12.4825 1.42274 0 0 -717.28 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 602000 -12064.5 -169.36 -208.876 -169.36 -11377.2 36.0623 -190.219 14.7554 -13419.4 GPRESSURE: 602000 365.036 97.302 -172.753 37.4075 603.417 121.443 -158.946 253.539 -1340.03 PRESSAVG: 602000 565.457 -25.4137 54.8439 -25.4137 713.103 163.957 73.5537 143.854 -1258.78 GPRESSAVG: 602000 561.704 -27.5482 55.4103 -35.7328 701.913 158.18 71.9988 145.332 -1257.8 TIMING: 602000 CPU: 13735.4, 0.0228411/step Wall: 13735.4, 0.0228411/step, 34.249 hours remaining, 176.097656 MB of memory 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 6476.0894 12327.7111 4999.2878 253.0234 -113775.1503 1322.0734 3.2994 0.0000 35205.2409 -53188.4249 308.4464 -88393.6658 -53004.4595 309.5267 -12287.0614 -123.8605 454125.6653 6.5928 1.9399 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 -6.40829 -12.5197 1.29855 0 0 -674.485 PRESSURE: 602100 -11419.2 -25.9116 -141.665 -25.9116 -12228.5 192.644 -117.282 174.274 -13259.9 GPRESSURE: 602100 654.15 183.375 24.4878 39.8573 393.133 86.014 2.13644 209.323 -1220.25 PRESSAVG: 602100 447.272 -87.8572 29.247 -87.8572 831.966 119.632 52.169 99.8305 -1255.49 GPRESSAVG: 602100 446.029 -81.02 32.4331 -83.2556 833.673 120.991 63.0509 105.065 -1246.86 ENERGY: 602100 6422.4886 12357.6240 5003.7595 238.1580 -113899.3277 1325.4431 3.5948 0.0000 35355.2608 -53192.9988 309.7608 -88548.2596 -53014.6327 309.5875 -12302.5119 -57.6550 453891.1159 7.9160 10.9477 SMD 602200 -6.68106 -12.5032 1.03364 0 0 -582.805 PRESSURE: 602200 -12104.6 -136.497 242.578 -136.497 -11111.7 129.074 263.05 115.042 -13010 GPRESSURE: 602200 543.959 -26.7221 -38.7937 -156.254 1226.09 30.418 171.949 121.957 -977.624 PRESSAVG: 602200 412.858 -5.8547 124.932 -5.8547 787.787 100.465 145.741 85.8839 -1196.99 GPRESSAVG: 602200 415.956 -5.55903 116.091 -12.547 794.447 93.6377 139.225 86.156 -1206.05 ENERGY: 602200 6387.6612 12254.1129 5038.7126 251.9171 -113552.3708 1198.5807 3.1416 0.0000 35188.8443 -53229.4005 308.3028 -88418.2449 -53047.9649 309.8443 -12075.4334 264.1416 453860.6365 1.2195 1.4502 SMD 602300 -6.35278 -12.3043 1.26582 0 0 -663.809 PRESSURE: 602300 -12158.8 23.6352 120.894 23.6352 -11078.3 89.311 143.168 80.795 -13624.4 GPRESSURE: 602300 414.038 111.414 -42.4425 -170.739 739.314 6.08005 182.083 115.245 -1393.03 PRESSAVG: 602300 356.392 -111.168 127.319 -111.168 815.362 138.16 149.387 128.69 -1155.41 GPRESSAVG: 602300 364.538 -117.601 125.609 -109.341 810.655 146.351 154.855 127.622 -1155.49 ENERGY: 602300 6324.2390 12329.3483 5067.5143 247.3166 -113572.1281 1162.9059 3.5310 0.0000 35168.1411 -53269.1319 308.1214 -88437.2730 -53089.8612 309.0426 -12287.1698 -79.8938 453724.7703 5.4463 6.5662 SMD 602400 -6.44094 -12.3942 1.34084 0 0 -690.219 PRESSURE: 602400 -12155.5 -6.60836 72.7502 -6.60836 -11409.8 315.519 88.925 309.865 -13445 GPRESSURE: 602400 -51.7672 217.635 -1.23714 -36.232 621.957 361.855 100.367 151.949 -1213.85 PRESSAVG: 602400 397.164 34.5075 98.0951 34.5075 852.035 167.063 121.967 153.903 -1148.18 GPRESSAVG: 602400 393.566 38.2456 101.271 32.6181 854.084 172.742 117.045 160.202 -1142.44 ENERGY: 602400 6443.0889 12258.9546 4996.6128 247.8193 -113385.9757 981.2737 3.2118 0.0000 35175.4631 -53279.5514 308.1855 -88455.0145 -53092.0915 308.6095 -12336.7558 -214.5529 454767.9523 33.6720 35.0689 SMD 602500 -6.3431 -12.4483 1.22499 0 0 -650.32 PRESSURE: 602500 -12028.9 -212.762 264.007 -212.762 -11648.8 207.698 283.369 182.141 -13080.3 GPRESSURE: 602500 371.831 -277.422 404.469 -251.692 745.526 92.4344 240.506 254.277 -900.245 PRESSAVG: 602500 365.246 21.5067 100.194 21.5067 695.181 50.5631 118.064 36.4995 -1123.57 GPRESSAVG: 602500 365.409 19.5286 103.151 7.16145 699.698 43.8375 112.896 32.7654 -1128.74 ENERGY: 602500 6478.8118 12261.1102 4980.9907 242.6800 -113584.5603 1267.1623 4.1212 0.0000 35150.2865 -53199.3975 307.9649 -88349.6841 -53015.0644 308.9363 -12252.6876 72.3709 454703.5036 -21.0478 -21.2101 SMD 602600 -6.62305 -12.4348 1.25834 0 0 -662.253 PRESSURE: 602600 -12046.3 139.795 280.049 139.795 -12167.3 -63.9259 300.912 -79.0002 -13498.3 GPRESSURE: 602600 268.953 319.52 -36.3448 121.12 422.14 -163.448 156.329 -119.356 -1394.17 PRESSAVG: 602600 477.305 -22.0042 137.086 -22.0042 693.562 111.09 156.279 93.0356 -1073 GPRESSAVG: 602600 480.495 -27.8427 133.53 -2.27875 692.271 109.909 159.159 93.924 -1076.4 ENERGY: 602600 6445.4447 12256.7886 4951.3147 249.8023 -113282.4810 1036.2875 4.5388 0.0000 35104.4748 -53233.8296 307.5636 -88338.3043 -53049.1465 309.2747 -12570.6249 -234.3594 454895.7540 32.6221 32.1224 SMD 602700 -6.56737 -12.2469 1.60333 0 0 -782.447 PRESSURE: 602700 -12033.4 -211.135 353.702 -211.135 -11991.4 337.572 370 325.6 -13152 GPRESSURE: 602700 450.973 -259.726 168.944 -275.698 493.139 95.5956 297.085 248.258 -1145.48 PRESSAVG: 602700 398.942 -57.0621 175.582 -57.0621 752.18 97.3664 194.715 80.5411 -1226.63 GPRESSAVG: 602700 392.148 -55.6355 176.558 -66.5418 746.334 98.716 196.228 80.4312 -1218.9 ENERGY: 602700 6431.7236 12270.3663 5007.7401 248.2891 -113453.4696 1141.0046 3.8206 0.0000 35129.4814 -53221.0437 307.7827 -88350.5252 -53030.4716 309.5229 -12392.2478 -67.1231 454557.5597 -25.1679 -26.8054 SMD 602800 -6.67069 -12.6246 1.32487 0 0 -686.061 PRESSURE: 602800 -12249.7 170.454 65.3169 170.454 -12030.3 388.223 75.4435 373.748 -13366.4 GPRESSURE: 602800 118.986 -70.8473 256.732 -86.8614 270.231 141.389 52.9837 305.42 -1353 PRESSAVG: 602800 446.671 -56.061 125.21 -56.061 762.718 117.582 139.225 102.512 -1155.43 GPRESSAVG: 602800 444.909 -59.2348 134.298 -61.869 760.318 116.757 132.407 97.7601 -1162.12 ENERGY: 602800 6386.5308 12169.3452 4943.8748 262.9379 -113185.9768 1065.6533 3.4563 0.0000 35116.1684 -53238.0102 307.6660 -88354.1785 -53057.2566 308.1515 -12548.8010 -321.2615 455043.9349 17.9858 14.3690 SMD 602900 -6.7787 -12.4883 0.970616 0 0 -563.341 PRESSURE: 602900 -12247.2 18.2568 422.28 18.2568 -12204.9 264.337 438.984 251 -13408.8 GPRESSURE: 602900 222.991 -9.85992 46.8078 -163.684 58.3656 175.123 240.002 120.001 -1489.15 PRESSAVG: 602900 421.004 -90.941 23.6191 -90.941 765.615 108.793 37.4367 94.3241 -1194.72 GPRESSAVG: 602900 423.347 -84.0092 17.076 -79.2239 769.045 114.189 43.4224 99.8326 -1191.23 ENERGY: 602900 6395.2236 12283.6827 4982.5309 275.9339 -113381.9313 1073.7124 4.0841 0.0000 35233.2785 -53133.4852 308.6921 -88366.7637 -52945.6943 308.2398 -12620.3101 -402.5984 454672.9072 -2.7007 0.3866 SMD 603000 -6.75083 -11.9566 1.36775 0 0 -701.652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 603000 -11544.4 181.822 535.786 181.822 -10975.8 157.101 553.56 145.591 -12573.1 GPRESSURE: 603000 847.863 160.471 371.567 25.9466 1049.14 184.357 335.491 -25.6822 -727.234 PRESSAVG: 603000 339.099 -8.10551 177.494 -8.10551 781.743 173.794 194.689 163.279 -1117.28 GPRESSAVG: 603000 345.179 -8.09759 180.951 -10.6941 780.675 174.558 192.872 156.478 -1117.54 TIMING: 603000 CPU: 13758.2, 0.0228248/step Wall: 13758.2, 0.0228248/step, 34.2182 hours remaining, 176.097656 MB of memory 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 6439.1706 12199.0362 4991.2311 264.7353 -113340.1047 1134.3975 3.4188 0.0000 35133.8691 -53174.2462 307.8211 -88308.1154 -52989.3098 308.6432 -11697.7740 389.9222 454187.7555 1.1873 2.7707 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 -6.82881 -12.7157 0.840156 0 0 -518.715 PRESSURE: 603100 -12005.1 93.2682 142.18 93.2682 -11449.9 164.593 155.439 148.359 -13486 GPRESSURE: 603100 164.554 16.5321 43.6102 -74.9186 684.479 166.714 159.393 229.371 -1377.06 PRESSAVG: 603100 544.115 63.1696 104.452 63.1696 767.527 99.241 119.063 84.9145 -1309.22 GPRESSAVG: 603100 544.339 60.4374 107.915 58.9863 759.559 86.0482 119.754 97.2121 -1305.27 ENERGY: 603100 6492.7078 12268.4502 5042.8645 280.6238 -113213.3443 1038.1291 2.0954 0.0000 35009.4013 -53079.0722 306.7306 -88088.4735 -52895.2997 308.7067 -12313.6828 -176.0099 454901.2416 0.8086 -0.4588 SMD 603200 -6.68009 -12.3316 1.00038 0 0 -574.725 PRESSURE: 603200 -11675.8 96.8912 209.486 96.8912 -11586.8 39.5885 220.774 17.8385 -13365.5 GPRESSURE: 603200 569.363 -0.0170958 193.452 -109.332 567.427 43.6343 171.366 57.4534 -1202.37 PRESSAVG: 603200 383.501 90.8614 174.929 90.8614 731.846 27.5023 189.895 7.42394 -1076.06 GPRESSAVG: 603200 382.442 90.6324 159.214 96.0243 745.062 41.537 198.137 1.052 -1077.88 ENERGY: 603200 6333.8328 12268.2957 5054.8502 265.0833 -113461.0983 1210.2023 2.1879 0.0000 35285.2772 -53041.3688 309.1477 -88326.6460 -52859.9997 308.9926 -12209.3725 -21.8601 454770.4916 13.0942 16.5424 SMD 603300 -6.60822 -12.4437 0.775052 0 0 -496.793 PRESSURE: 603300 -11664.8 -55.9682 -23.875 -55.9682 -11102.7 166.535 -10.1207 151.445 -13653.5 GPRESSURE: 603300 555.797 -155.754 23.5236 -78.3157 1055.61 277.172 87.6876 106.761 -1346.81 PRESSAVG: 603300 518.149 -0.335294 55.9291 -0.335294 809.778 83.5402 71.6168 64.4094 -1311.14 GPRESSAVG: 603300 512.182 -0.857616 69.1377 5.65083 812.74 77.3633 61.3629 63.0708 -1314.61 ENERGY: 603300 6426.7345 12161.5738 5027.2456 262.9400 -113524.5508 1270.4012 2.9609 0.0000 35279.7706 -53092.9242 309.0994 -88372.6948 -52903.4755 309.1986 -12140.3149 88.2006 454812.8510 5.5949 3.4362 SMD 603400 -6.72765 -12.7023 0.97361 0 0 -566.118 PRESSURE: 603400 -11775.2 444.678 512.357 444.678 -11597.1 170.952 523.929 155.816 -13507.9 GPRESSURE: 603400 673.719 288.434 92.8717 312.141 751.619 171.253 243.711 154.653 -1162.33 PRESSAVG: 603400 473.155 11.4679 58.3908 11.4679 732.699 224.986 72.0725 212.175 -1225.57 GPRESSAVG: 603400 476.797 20.2878 55.0825 3.2411 725.977 224.948 80.325 219.025 -1217.76 ENERGY: 603400 6501.4543 12310.8553 5015.5895 241.5464 -113346.5502 1096.8933 2.5731 0.0000 35042.3075 -53135.3308 307.0189 -88177.6383 -52952.3703 309.0605 -12293.3890 87.6704 455913.9170 -6.5732 -4.9955 SMD 603500 -6.64651 -12.6202 0.893014 0 0 -538.467 PRESSURE: 603500 -11452.1 201.792 533.622 201.792 -11808.9 293.851 542.764 277.367 -13299.3 GPRESSURE: 603500 759.073 -8.8146 244.906 211.836 701.586 108.908 155.954 168.292 -1116.82 PRESSAVG: 603500 439.106 6.37164 73.4425 6.37164 749.742 151.651 85.2194 134.485 -1172.28 GPRESSAVG: 603500 438.715 -1.27191 76.5814 7.04607 750.478 151.112 67.8905 132.787 -1168.63 ENERGY: 603500 6419.7779 12284.7026 5027.1216 251.2240 -113590.6033 1364.9744 3.1846 0.0000 35069.3689 -53170.2492 307.2560 -88239.6181 -52982.6974 308.6210 -12186.7563 114.6146 455245.1685 5.5224 6.8531 SMD 603600 -6.46801 -12.4437 0.974935 0 0 -567.274 PRESSURE: 603600 -11706.4 42.1914 173.476 42.1914 -11972.8 37.2152 185.054 20.4189 -13871.2 GPRESSURE: 603600 526.23 -102.536 -132.672 -54.4064 449.391 187.589 -66.0308 134.817 -1503.73 PRESSAVG: 603600 667.61 -46.4907 159.628 -46.4907 567.099 163.824 168.42 147.975 -1223.63 GPRESSAVG: 603600 659.841 -43.2358 156.405 -44.6286 574.212 154.26 173.148 155.771 -1230.4 ENERGY: 603600 6409.0421 12292.6464 5021.4502 225.5949 -113302.2714 1124.6815 3.1273 0.0000 35076.9403 -53148.7887 307.3223 -88225.7290 -52956.4281 308.0541 -12516.7987 -176.0361 456068.2096 3.6920 1.2191 SMD 603700 -7.0424 -12.3163 0.803878 0 0 -508.196 PRESSURE: 603700 -11946.2 -211.486 298.063 -211.486 -11239.8 473.079 306.674 456.675 -13970.3 GPRESSURE: 603700 574.637 -71.5733 -119.528 -99.0111 993.636 338.414 26.232 305.862 -1379.92 PRESSAVG: 603700 675.412 -5.04311 190.99 -5.04311 662.453 231.649 201.274 217.62 -1385.34 GPRESSAVG: 603700 668.428 -9.80752 190.092 -11.207 666.163 235.876 205.733 198.251 -1383.64 ENERGY: 603700 6389.7801 12173.3161 5020.9162 238.0056 -113593.7836 1242.8127 2.2111 0.0000 35465.2917 -53061.4503 310.7248 -88526.7419 -52876.5771 309.4333 -12385.4268 62.7846 455654.3530 -15.8243 -16.3489 SMD 603800 -7.07235 -12.2346 0.720334 0 0 -479.521 PRESSURE: 603800 -11068.3 70.8803 408.043 70.8803 -11733.3 661.617 416.86 648.596 -13540.6 GPRESSURE: 603800 954.157 94.8196 111.38 130.726 490.223 474.023 47.1229 393.238 -1029.06 PRESSAVG: 603800 740.806 -109.204 147.779 -109.204 569.103 164.279 154.938 150.738 -1341.08 GPRESSAVG: 603800 740.464 -93.8538 141.936 -107.562 558.478 169.474 163.927 152.777 -1335.59 ENERGY: 603800 6446.8718 12246.9864 5037.2231 246.0529 -113590.2211 1296.1059 1.9417 0.0000 35261.3786 -53053.6607 308.9383 -88315.0393 -52869.2042 309.7462 -12114.0643 138.4398 455998.6445 -10.3893 -12.2169 SMD 603900 -6.55458 -12.5397 0.835728 0 0 -519.956 PRESSURE: 603900 -11665.6 70.3549 169.195 70.3549 -12003.3 277.928 181.74 260.933 -13744.6 GPRESSURE: 603900 397.186 43.3868 243.915 29.3372 307.059 206.7 166.658 -49.2183 -1464.08 PRESSAVG: 603900 734.774 11.9186 125.237 11.9186 556.976 160.555 137.138 142.776 -1252.34 GPRESSAVG: 603900 743.276 11.698 128.392 10.0045 553.795 163.913 129.608 141.259 -1266.09 ENERGY: 603900 6352.6821 12376.3231 5033.3575 231.4409 -113267.3882 943.1786 3.1023 0.0000 35286.8392 -53040.4645 309.1613 -88327.3036 -52848.6125 308.6264 -12471.1760 -253.2800 456032.0878 13.1367 10.3261 SMD 604000 -6.8659 -12.6736 0.695111 0 0 -471.454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 604000 -11607 -399.325 -19.1759 -399.325 -11503.3 333.513 -10.6048 315.989 -13489.7 GPRESSURE: 604000 671.765 -327.926 60.1561 -284.432 725.776 272.018 126.39 129.148 -1233.24 PRESSAVG: 604000 650.46 -117.015 131.156 -117.015 584.285 116.964 139.635 97.8484 -1229.53 GPRESSAVG: 604000 645.974 -118.158 137.931 -113.401 596.585 121.77 148.274 98.1686 -1219.13 TIMING: 604000 CPU: 13781.1, 0.0229134/step Wall: 13781.1, 0.0229134/step, 34.3446 hours remaining, 176.097656 MB of memory 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 6407.8486 12293.3085 5069.0022 240.1325 -113566.1559 1188.2121 3.1667 0.0000 35297.4884 -53066.9969 309.2546 -88364.4853 -52874.8168 309.0583 -12200.0205 54.7682 454297.8663 1.7397 7.8087 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 -6.51525 -12.5995 0.953412 0 0 -561.533 PRESSURE: 604100 -11579.3 259.511 262.974 259.511 -11699.5 439.422 276.612 420.922 -12882.8 GPRESSURE: 604100 580.628 230.754 -39.0909 281.285 634.886 251.14 145.517 49.931 -847.604 PRESSAVG: 604100 446.126 -72.2717 177.254 -72.2717 625.535 108.069 186.901 91.8259 -1066.78 GPRESSAVG: 604100 462.389 -83.5924 165.557 -68.0149 616.9 98.2003 176.389 103.439 -1073.86 ENERGY: 604100 6453.5649 12270.1673 5070.6101 254.8955 -113449.6717 1203.7712 2.8883 0.0000 35171.6206 -53022.1538 308.1519 -88193.7744 -52844.0729 310.1378 -12053.8998 122.6367 454233.9129 1.6254 1.8103 SMD 604200 -6.78504 -12.7785 0.781631 0 0 -502.205 PRESSURE: 604200 -12175.2 342.182 374.24 342.182 -12055.1 241.657 393.39 216.233 -13844.8 GPRESSURE: 604200 -70.1906 111.179 161.758 101.169 86.8149 282.862 214.934 -104.108 -1775.85 PRESSAVG: 604200 446.102 -93.2346 87.8255 -93.2346 612.699 185.032 102.561 163.443 -1025.45 GPRESSAVG: 604200 443.827 -85.1587 94.6146 -90.6258 609.974 188.443 105.938 149.28 -1025.43 ENERGY: 604200 6401.3910 12323.4318 5019.6175 264.4817 -113067.3685 665.6523 6.2211 0.0000 35322.6711 -53063.9020 309.4753 -88386.5731 -52869.0401 309.9858 -12691.7190 -586.4078 455846.6041 11.1171 9.4562 LDB: ============= START OF LOAD BALANCING ============== 13794.4 LDB: ============== END OF LOAD BALANCING =============== 13794.4 SMD 604300 -6.63467 -12.706 0.944427 0 0 -559.107 PRESSURE: 604300 -12118.2 -54.8005 -34.3321 -54.8005 -11531.5 332.863 -17.2581 312.887 -13408.6 GPRESSURE: 604300 95.639 -294.071 65.0005 -84.8327 541.097 280.325 55.4444 191.49 -1255.16 PRESSAVG: 604300 592.015 18.9888 170.326 18.9888 606.737 225.885 191.032 203.015 -1148.83 GPRESSAVG: 604300 589.082 24.005 168.01 3.62576 611.072 224.593 195.892 205.239 -1147.84 ENERGY: 604300 6407.7100 12169.5195 5065.5073 234.8070 -113193.6463 928.6255 5.1381 0.0000 35289.2640 -53093.0748 309.1826 -88382.3388 -52901.2124 309.7880 -12352.7723 -206.1403 455526.9533 16.6410 17.4387 LDB: ============= START OF LOAD BALANCING ============== 13796.7 LDB: TIME 13796.7 LOAD: AVG 1.56285 MAX 1.61307 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28424 LDB: TIME 13796.7 LOAD: AVG 1.56285 MAX 1.61307 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28424 LDB: ============== END OF LOAD BALANCING =============== 13796.7 SMD 604400 -6.6844 -12.6363 0.652436 0 0 -458.018 PRESSURE: 604400 -11676.1 -83.4598 -153.088 -83.4598 -11070.2 558.14 -145.489 551.278 -13464.3 GPRESSURE: 604400 816.875 -164.927 -64.2761 -130.113 1065.81 328.384 -56.7745 181.796 -925.979 PRESSAVG: 604400 576.736 -146.555 158.934 -146.555 621.801 103.894 172.972 90.6678 -1140.59 GPRESSAVG: 604400 578.751 -162.742 163.191 -128.804 617.263 107.204 169.967 98.6499 -1143.47 ENERGY: 604400 6375.4281 12272.4812 4995.1054 251.4026 -113638.2876 1271.9061 3.2531 0.0000 35338.6568 -53130.0544 309.6153 -88468.7112 -52947.8864 310.0478 -12070.1946 318.9013 454060.5528 19.3163 17.5148 SMD 604500 -6.4634 -12.5783 0.99446 0 0 -577.183 PRESSURE: 604500 -11427.4 -217.86 -1.00382 -217.86 -11346.3 441.309 13.9362 438.406 -13026.8 GPRESSURE: 604500 938.979 90.4943 -116.71 -22.4436 884.012 212.299 -108.49 223.061 -697.975 PRESSAVG: 604500 504.988 -66.8759 71.5314 -66.8759 658.357 117.351 85.4553 111.755 -1173.96 GPRESSAVG: 604500 501.184 -66.5863 76.8259 -63.2443 657.015 104.965 79.4646 110.488 -1172.88 ENERGY: 604500 6412.6190 12229.3344 5018.3056 275.7624 -113437.1960 1214.0630 1.9762 0.0000 35117.1922 -53167.9431 307.6750 -88285.1354 -52982.7990 308.4281 -11933.5276 375.0051 454655.4416 -3.5382 -4.8922 SMD 604600 -6.6087 -12.3881 1.13903 0 0 -627.755 PRESSURE: 604600 -11574.5 78.2334 328.838 78.2334 -11296.3 245.292 336.935 243.637 -13914 GPRESSURE: 604600 746.518 -26.6795 352.685 32.9653 813.654 222.857 373.929 153.874 -1663.87 PRESSAVG: 604600 543.389 -58.7702 57.3433 -58.7702 699.671 74.5028 63.8606 73.4065 -1232.32 GPRESSAVG: 604600 540.124 -47.9236 50.2752 -66.6021 700.07 77.8891 81.4527 67.0802 -1230.28 ENERGY: 604600 6375.9746 12152.0565 5090.2741 259.0211 -113311.5863 1114.3080 2.4331 0.0000 35137.1614 -53180.3575 307.8500 -88317.5189 -52985.9101 308.2159 -12261.6189 -34.5675 454309.2225 3.5802 3.3035 SMD 604700 -6.47978 -12.4854 1.15425 0 0 -633.387 PRESSURE: 604700 -11667.4 190.265 -329.814 190.265 -11714.5 377.019 -318.538 356.487 -13529.9 GPRESSURE: 604700 525.499 86.8156 -139.237 42.3908 340.703 210.714 -76.8595 433.426 -1350.56 PRESSAVG: 604700 468.073 -129.358 47.6866 -129.358 645.016 75.3392 58.0729 63.8873 -1295.94 GPRESSAVG: 604700 473.622 -130.167 44.2039 -124.867 649.152 76.9016 51.3134 67.3503 -1294.19 ENERGY: 604700 6467.1487 12081.9665 5047.8258 263.1824 -113264.2125 1090.7193 4.9890 0.0000 35129.3184 -53179.0624 307.7812 -88308.3808 -52993.3245 308.3224 -12303.9225 -161.4520 454902.0690 -60.9499 -57.1394 SMD 604800 -6.55154 -12.5935 1.03603 0 0 -592.667 PRESSURE: 604800 -11682.3 -305.915 106.744 -305.915 -11396.2 156.828 111.084 127.628 -13552.7 GPRESSURE: 604800 483.896 -257.951 19.3759 -355.864 859.067 37.7006 -132.433 125.255 -1085.28 PRESSAVG: 604800 598.871 -147.79 -35.4305 -147.79 592.538 166.045 -25.4079 140.051 -1260.54 GPRESSAVG: 604800 603.578 -155.952 -29.3031 -160.595 596.245 171.148 -37.4564 145.678 -1262.29 ENERGY: 604800 6397.3422 12191.0142 5037.5638 234.8600 -113654.6247 1309.3998 6.1743 0.0000 35233.5674 -53244.7030 308.6946 -88478.2704 -53060.1334 308.8643 -12210.4218 85.8937 453786.7356 -23.0446 -20.8232 SMD 604900 -6.64044 -12.578 0.788638 0 0 -507.071 PRESSURE: 604900 -12110.9 1.71302 -152.444 1.71302 -11614.1 78.5901 -150.576 54.6013 -13805.7 GPRESSURE: 604900 434.963 -111.143 -272.632 -102.178 681.994 122.183 -159.324 112.344 -1246.44 PRESSAVG: 604900 603.238 -155.298 18.6941 -155.298 788.886 130.601 21.7252 99.5451 -1307.85 GPRESSAVG: 604900 598.037 -147.215 20.3633 -154.264 790.778 129.364 24.8904 93.4053 -1308.04 ENERGY: 604900 6415.4400 12248.8308 4997.5817 266.2909 -113736.9377 1270.7868 4.0914 0.0000 35362.0075 -53171.9086 309.8199 -88533.9161 -52994.6268 309.6404 -12510.1990 -43.1611 453768.4321 28.0901 26.9238 SMD 605000 -6.61367 -12.5855 0.746147 0 0 -492.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 605000 -11738.9 -81.7779 0.240609 -81.7779 -11104.2 -223.554 6.75849 -244.136 -13425.1 GPRESSURE: 605000 628.127 -113.993 26.7676 -64.9636 851.368 -46.009 -46.8592 114.654 -914.449 PRESSAVG: 605000 539.697 -210.801 -19.3299 -210.801 768.569 139.1 -13.3029 117.125 -1288.08 GPRESSAVG: 605000 530.863 -208.585 -12.817 -207.42 764.304 143.652 -23.5873 121.715 -1287.53 TIMING: 605000 CPU: 13804, 0.0228853/step Wall: 13804, 0.0228853/step, 34.2961 hours remaining, 176.097656 MB of memory 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 6375.0607 12263.5984 5041.4273 260.1482 -113723.3879 1396.8051 3.9753 0.0000 35222.4303 -53159.9426 308.5970 -88382.3729 -52970.6822 309.5568 -12089.4032 188.3487 453713.2622 6.7276 2.5458 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 -6.71086 -12.7277 0.628121 0 0 -452.003 PRESSURE: 605100 -11753 -348.019 -234.51 -348.019 -11445.9 146.308 -225.091 132.155 -13855.8 GPRESSURE: 605100 765.577 -418.576 -215.578 -415.017 823.28 -41.7995 -183.313 169.15 -1544.67 PRESSAVG: 605100 582.574 -223.176 -30.2351 -223.176 793.504 81.6398 -20.8271 66.6289 -1274.94 GPRESSAVG: 605100 595.389 -230.157 -40.3684 -228.899 788.427 79.453 -6.90732 60.1819 -1283.52 ENERGY: 605100 6330.1427 12307.3669 5010.0256 248.3775 -113625.0544 1284.6092 2.9761 0.0000 35208.0503 -53233.5063 308.4710 -88441.5565 -53040.7435 309.8232 -12351.5657 14.7290 454123.6115 33.7138 33.4324 SMD 605200 -6.62543 -12.8487 0.876446 0 0 -538.617 PRESSURE: 605200 -12310.7 -260.346 49.0884 -260.346 -12257.4 79.5566 67.4408 63.6543 -13801.5 GPRESSURE: 605200 169.126 -238.544 33.3272 -346.2 160.434 -108.643 50.8938 -8.53492 -1413.26 PRESSAVG: 605200 553.941 -148.348 -25.343 -148.348 671.839 167.236 -13.4448 154.83 -1184.71 GPRESSAVG: 605200 548.793 -151.503 -25.3107 -138.604 677.389 166.17 -10.3403 167.631 -1183 ENERGY: 605200 6446.1019 12283.7449 5004.3841 237.3616 -113270.7610 1103.0339 3.4807 0.0000 34963.5265 -53229.1274 306.3287 -88192.6539 -53042.6337 308.3689 -12789.8773 -361.2346 455751.3326 13.6897 14.3937 SMD 605300 -6.90675 -12.9999 0.827173 0 0 -521.848 PRESSURE: 605300 -11475.3 181.852 193.845 181.852 -11382 82.0472 205.393 58.5636 -13474.6 GPRESSURE: 605300 895.301 205.241 -31.6799 141.93 1210.91 119.153 -96.8517 51.2176 -966.582 PRESSAVG: 605300 543.678 -86.133 -50.0862 -86.133 685.902 139.554 -36.7729 120.208 -1177.79 GPRESSAVG: 605300 543.976 -80.6259 -42.8914 -90.3085 683.792 134.814 -39.3141 113.427 -1174.11 ENERGY: 605300 6326.1517 12179.3176 5015.6813 257.9768 -113584.3147 1344.6933 5.3025 0.0000 35212.3180 -53242.8735 308.5084 -88455.1916 -53054.7285 308.5352 -12110.6161 379.8761 454746.7457 17.2652 17.8846 SMD 605400 -6.83032 -12.9683 0.759928 0 0 -498.834 PRESSURE: 605400 -11649.8 -264.764 -69.7008 -264.764 -12477.4 133.487 -57.215 117.349 -13625.2 GPRESSURE: 605400 469.093 -62.1902 -206.98 -81.1622 73.5251 225.997 -235.569 186.042 -1553.84 PRESSAVG: 605400 591.27 -33.5786 50.1715 -33.5786 664.803 112.865 64.0442 89.5837 -1273.14 GPRESSAVG: 605400 582.681 -30.625 42.3278 -39.674 666.974 111.866 61.9694 95.2683 -1268.84 ENERGY: 605400 6395.0900 12180.9071 4981.8852 239.9852 -113452.4895 1199.4840 3.6588 0.0000 35291.2066 -53160.2727 309.1996 -88451.4792 -52975.9009 308.5049 -12584.1682 -337.0754 454745.4096 -5.6904 -6.3953 SMD 605500 -6.96846 -13.0425 0.920276 0 0 -554.886 PRESSURE: 605500 -11322.5 161.028 -300.939 161.028 -10885.2 100.478 -294.556 82.2347 -12543.8 GPRESSURE: 605500 985.11 1.27171 -348.474 201.157 1445.18 -49.222 -374.131 113.746 -691.378 PRESSAVG: 605500 496.738 -65.7765 -37.6312 -65.7765 613.43 26.2657 -27.9185 13.8587 -1236.15 GPRESSAVG: 605500 502.988 -72.9086 -30.4906 -54.5216 613.915 31.3901 -31.9981 9.11069 -1238.6 ENERGY: 605500 6429.1462 12180.2386 4995.9726 267.4663 -113585.0070 1400.5031 4.7244 0.0000 35202.0622 -53104.8936 308.4186 -88306.9557 -52922.8811 309.1944 -11583.8405 579.6358 454809.0213 -41.9947 -40.5665 SMD 605600 -6.53387 -12.7745 1.18817 0 0 -648.3 PRESSURE: 605600 -11467.5 424.957 -245.369 424.957 -11280.2 -90.4979 -232.496 -111.29 -13215.6 GPRESSURE: 605600 754.039 297.231 -258.53 235.447 798.808 -187.816 -67.1178 -155.086 -1063.2 PRESSAVG: 605600 512.667 -3.91653 -68.1702 -3.91653 682.617 54.9044 -60.5097 37.6443 -1176.49 GPRESSAVG: 605600 508.144 2.86375 -78.6323 -13.928 673.32 54.4386 -42.4851 32.4294 -1171.38 ENERGY: 605600 6425.4998 12192.9978 5031.3290 252.2386 -113227.6781 1203.7783 3.4827 0.0000 35012.2185 -53106.1333 306.7553 -88118.3518 -52923.4730 308.8486 -11987.7719 163.2159 456372.1166 6.2643 3.3602 SMD 605700 -6.71582 -12.6871 0.931191 0 0 -559.372 PRESSURE: 605700 -12375.3 -163.034 -102.343 -163.034 -12197 -288.249 -92.8632 -296.137 -13769.6 GPRESSURE: 605700 -135.883 -355.163 -132.924 -148.514 57.7775 -34.5989 39.0946 -276.976 -1443.69 PRESSAVG: 605700 480.527 -68.7389 30.9363 -68.7389 702.057 38.8609 42.0867 21.956 -1241.94 GPRESSAVG: 605700 484.693 -71.5699 39.303 -60.4213 707.519 29.6968 33.126 28.5443 -1249.64 ENERGY: 605700 6435.1324 12228.2064 4985.4682 259.3388 -113107.4863 914.8053 2.7332 0.0000 35120.9375 -53160.8646 307.7078 -88281.8021 -52972.2528 308.4014 -12780.6616 -507.2647 455971.9658 -19.7847 -19.1415 SMD 605800 -6.74728 -12.7331 1.06692 0 0 -606.871 PRESSURE: 605800 -11003.5 -243.195 64.5043 -243.195 -11032.6 -90.4647 75.3446 -92.7402 -13076.4 GPRESSURE: 605800 902.134 -275.134 122.466 -394.512 1004.09 -7.07246 -83.7723 -92.2381 -999.91 PRESSAVG: 605800 541.601 -90.9439 52.7433 -90.9439 757.717 65.285 62.1592 62.643 -1267.43 GPRESSAVG: 605800 538.656 -86.8318 49.9257 -93.3951 759.778 79.2394 51.1649 55.4307 -1269.17 ENERGY: 605800 6325.2919 12332.8602 5000.6866 251.2108 -113387.8190 1208.4961 1.8007 0.0000 35165.8722 -53101.6005 308.1015 -88267.4727 -52914.7762 309.2299 -11704.1703 302.1034 455685.7001 10.6292 9.7531 SMD 605900 -6.61485 -12.7551 1.12455 0 0 -627.237 PRESSURE: 605900 -12128.1 -298.778 -265.99 -298.778 -11452.6 334.868 -257.777 309.8 -14072.4 GPRESSURE: 605900 230.246 -229.35 -210.865 -288.378 547.57 213.855 31.8774 290.417 -1648.36 PRESSAVG: 605900 490.778 -54.1779 -33.484 -54.1779 773.548 186.758 -20.9564 169.337 -1376.99 GPRESSAVG: 605900 494.456 -63.3722 -33.1747 -52.3996 773.071 176.567 -3.63217 175.587 -1362.37 ENERGY: 605900 6463.5325 12229.6164 5030.6260 254.5402 -113397.0217 1013.1399 3.1677 0.0000 35310.0356 -53092.3633 309.3646 -88402.3989 -52909.1317 309.7209 -12551.0386 -290.1831 455362.7874 -37.5556 -31.6147 SMD 606000 -6.91357 -12.7181 0.947136 0 0 -565.954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 606000 -11741.5 -22.3588 252.177 -22.3588 -11339.3 439.707 260.489 418.942 -13472.4 GPRESSURE: 606000 768.724 68.3591 178.406 219.143 1111.48 16.9792 95.7019 99.5797 -968.033 PRESSAVG: 606000 542.711 -21.4454 -22.2439 -21.4454 715.976 54.1343 -16.4322 30.0186 -1228.54 GPRESSAVG: 606000 546.032 -21.9948 -17.3752 -18.3714 711.93 64.4535 -27.2128 21.4309 -1228.82 TIMING: 606000 CPU: 13826.8, 0.0228314/step Wall: 13826.8, 0.0228314/step, 34.209 hours remaining, 176.097656 MB of memory 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 6450.2774 12200.5246 5032.7849 233.8697 -113314.4565 1188.4138 3.1829 0.0000 35026.2793 -53179.1238 306.8785 -88205.4031 -53003.3106 308.6597 -12184.4148 304.0556 455165.6517 10.0488 9.7135 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 -6.72567 -12.7199 0.857343 0 0 -535.107 PRESSURE: 606100 -11867.3 98.9845 74.1821 98.9845 -11368.5 185.758 78.3272 164.454 -13263.9 GPRESSURE: 606100 452.037 191.998 251.656 113.983 901.393 -185.912 322.491 148.31 -1172.35 PRESSAVG: 606100 578.207 65.1356 74.1935 65.1356 626.642 80.5949 81.3719 57.4414 -1188.9 GPRESSAVG: 606100 573.99 70.1161 69.1044 61.6042 629.722 82.2983 72.0638 52.4892 -1207.75 ENERGY: 606100 6417.8154 12220.0433 5039.4530 253.8403 -113243.2428 988.8542 3.7203 0.0000 35117.1235 -53202.3927 307.6744 -88319.5162 -53024.5606 308.7206 -12166.5477 60.3601 454923.1765 5.3164 -1.3452 SMD 606200 -6.73213 -12.9681 1.00344 0 0 -586.207 PRESSURE: 606200 -11958.6 -170.468 117.807 -170.468 -11869 67.4646 120.373 51.0756 -13989.6 GPRESSURE: 606200 86.5162 -254.388 191.335 -149.757 396.28 34.6794 293.568 29.2537 -1678.67 PRESSAVG: 606200 475.801 -50.8014 -34.1233 -50.8014 743.701 120.607 -35.4198 103.278 -1192.24 GPRESSAVG: 606200 466.5 -49.7427 -28.4153 -49.2616 740.083 105.142 -23.6582 119.907 -1185.02 ENERGY: 606200 6494.3490 12205.4566 5009.7138 246.0702 -113244.6962 951.7678 2.6672 0.0000 35134.8035 -53199.8682 307.8293 -88334.6717 -53013.9818 308.3490 -12605.7158 -398.6258 455157.7765 9.0887 7.1859 SMD 606300 -6.88043 -12.7124 1.28332 0 0 -683.784 PRESSURE: 606300 -11659.2 -224.852 -75.6406 -224.852 -11819 168.954 -84.7367 164.091 -13334.2 GPRESSURE: 606300 528.733 -341.476 82.9586 -236.397 536.349 79.1278 5.30253 -8.22478 -1042.12 PRESSAVG: 606300 508.773 -106.93 -78.3846 -106.93 632.523 66.5693 -80.5474 56.7801 -1232.6 GPRESSAVG: 606300 512.02 -102.125 -89.8594 -113.453 631.398 69.2338 -89.6042 60.653 -1231.2 ENERGY: 606300 6522.2347 12298.2526 5045.7422 240.2897 -113414.0506 1097.5102 1.6491 0.0000 35123.6162 -53084.7558 307.7313 -88208.3721 -52907.0886 308.7148 -12270.7830 7.6535 455552.1121 -30.4356 -29.2605 SMD 606400 -6.90969 -12.931 0.936121 0 0 -563.517 PRESSURE: 606400 -11526.8 -197.619 72.7698 -197.619 -11609.3 141.98 70.9377 144.516 -12994.9 GPRESSURE: 606400 508.175 -115.4 126.768 -196.382 654.241 -57.1207 32.5199 58.9419 -815.004 PRESSAVG: 606400 555.312 -89.1993 27.974 -89.1993 598.491 41.0714 25.5604 36.9726 -1108.24 GPRESSAVG: 606400 565.477 -87.9944 29.8346 -88.7505 596.096 45.3376 29.5238 21.7044 -1106.63 ENERGY: 606400 6460.2360 12145.1279 4999.6642 239.1929 -113428.6122 1322.1082 1.2142 0.0000 35215.9268 -53045.1421 308.5400 -88261.0689 -52863.9139 309.3832 -12043.7018 115.8040 455402.2249 15.1887 18.3158 SMD 606500 -6.76087 -12.9525 1.16552 0 0 -643.558 PRESSURE: 606500 -11760.6 99.7068 139.064 99.7068 -11994.6 403.112 158.815 392.503 -13266.1 GPRESSURE: 606500 436.223 -35.6354 84.1568 -36.5981 333.272 430.892 87.6372 202.637 -1348.93 PRESSAVG: 606500 584.949 -57.6069 -28.8385 -57.6069 565.037 49.3235 -17.2558 42.3432 -1164.33 GPRESSAVG: 606500 577.194 -52.5031 -32.09 -53.3569 578.542 42.8286 -14.734 40.738 -1162.77 ENERGY: 606500 6389.2423 12248.5171 5063.3527 232.7685 -113260.5637 1058.8799 3.3750 0.0000 35222.1450 -53042.2831 308.5945 -88264.4282 -52856.2703 309.6051 -12340.4238 -193.1468 455791.2452 -4.7818 -2.3436 SMD 606600 -6.84922 -12.9395 1.27382 0 0 -681.528 PRESSURE: 606600 -11609.7 -314.019 -42.0838 -314.019 -11618.6 96.0577 -35.7804 77.7524 -13005.3 GPRESSURE: 606600 692.477 -160.447 -228.15 -187.912 871.824 48.5387 -23.4423 17.7015 -774.278 PRESSAVG: 606600 531.846 -63.4108 -72.6369 -63.4108 637.515 31.6537 -63.0302 19.3631 -1170.57 GPRESSAVG: 606600 529.126 -64.9839 -69.302 -68.5781 635.136 43.853 -85.9868 25.0283 -1168.65 ENERGY: 606600 6403.8078 12193.7942 5051.0395 243.7451 -113366.4744 1187.8723 2.1099 0.0000 35250.6719 -53033.4337 308.8445 -88284.1056 -52848.6119 309.7360 -12077.8470 263.3413 454300.4125 -0.4034 -1.4635 SMD 606700 -6.73211 -12.8524 1.09577 0 0 -620.019 PRESSURE: 606700 -12065.9 -389.721 -415.621 -389.721 -11387.3 208.177 -411.536 193.87 -13161.5 GPRESSURE: 606700 406.087 -187.131 -308.705 -77.3137 920.278 144.882 -72.213 169.976 -974.91 PRESSAVG: 606700 524.373 -65.9715 -168.814 -65.9715 623.902 179.21 -156.694 159.659 -1118.63 GPRESSAVG: 606700 531.755 -56.3619 -169.714 -68.352 621.091 171.479 -129.695 158.935 -1124.29 ENERGY: 606700 6414.3847 12041.3612 5062.4909 239.8500 -113492.2479 1345.0176 1.7858 0.0000 35293.1282 -53094.2295 309.2164 -88387.3577 -52904.2670 308.9644 -12204.8738 117.1517 454521.7454 9.8807 9.5189 SMD 606800 -7.06444 -12.3718 1.09823 0 0 -621.223 PRESSURE: 606800 -12142.2 -9.46428 12.7105 -9.46428 -11809.7 80.044 14.1294 70.0266 -13738.3 GPRESSURE: 606800 186.028 -14.0278 113.666 -103.213 373.07 -61.3128 -14.8236 84.1205 -1592.67 PRESSAVG: 606800 518.011 -9.72189 -146.155 -9.72189 784.275 78.1435 -142.285 68.543 -1229.23 GPRESSAVG: 606800 517.703 -13.4445 -133.747 -5.61039 778.663 83.8132 -147.19 67.917 -1232.36 ENERGY: 606800 6357.0529 12156.8540 5016.1941 258.2743 -113318.5538 1197.4673 1.7978 0.0000 35299.0185 -53031.8948 309.2680 -88330.9133 -52842.9109 309.4005 -12563.3689 -344.5230 455658.9539 24.3508 21.3362 SMD 606900 -7.25122 -12.6411 0.941581 0 0 -567.15 PRESSURE: 606900 -11569.8 100.968 -138.267 100.968 -11346.5 -176.556 -135.387 -186.741 -12906.6 GPRESSURE: 606900 808.288 -32.5544 -48.2306 210.606 856.566 23.2586 64.5485 -46.373 -574.59 PRESSAVG: 606900 456.701 -18.7545 -27.0689 -18.7545 706.193 43.331 -26.9341 31.1341 -1102.07 GPRESSAVG: 606900 457.831 -27.5842 -32.5877 -20.13 704.598 41.5291 -31.1419 37.5205 -1098.69 ENERGY: 606900 6355.3993 12221.0365 5089.1352 262.4008 -113650.1832 1320.1541 1.4525 0.0000 35393.8558 -53006.7490 310.0990 -88400.6048 -52826.4195 309.6457 -11940.9795 363.4215 454329.0833 20.2749 21.2470 SMD 607000 -6.81381 -12.9308 0.844909 0 0 -533.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 607000 -11571 -182.51 -483.052 -182.51 -10940.6 191.205 -471.782 173.008 -13298.1 GPRESSURE: 607000 538.182 -21.7222 -329.615 31.8734 1248.09 120.117 -199.485 238.295 -1027.9 PRESSAVG: 607000 454.761 20.5508 -160.218 20.5508 683.157 -20.2907 -153.484 -34.8776 -1164.98 GPRESSAVG: 607000 454.227 17.823 -167.74 24.8216 692.54 -24.4667 -154.507 -32.1476 -1168.17 TIMING: 607000 CPU: 13849.7, 0.0228752/step Wall: 13849.7, 0.0228752/step, 34.2683 hours remaining, 176.097656 MB of memory 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 6311.3932 12282.1974 5062.3420 259.0843 -113494.5964 1314.2366 1.4131 0.0000 35356.3995 -52907.5304 309.7708 -88263.9298 -52722.8429 310.5741 -11936.5407 252.7881 455311.0816 -9.0202 -7.1336 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 -6.87813 -12.6852 1.20986 0 0 -661.045 PRESSURE: 607100 -12016.7 70.3687 -530.646 70.3687 -10875 59.2256 -523.64 46.7434 -13319.6 GPRESSURE: 607100 600.536 43.9358 -122.948 162.693 1043.47 97.1197 -155.181 108.677 -1075.25 PRESSAVG: 607100 529.09 -29.0891 -79.7165 -29.0891 758.382 120.464 -71.7593 109.885 -1264.59 GPRESSAVG: 607100 532.675 -23.2225 -74.4511 -30.548 755.132 131.896 -60.0414 113.719 -1253.5 ENERGY: 607100 6395.8002 12231.1242 5019.6130 244.9611 -113459.9840 1282.0152 1.3130 0.0000 35333.2326 -52951.9248 309.5678 -88285.1574 -52764.6235 309.6340 -12070.4233 189.5859 455280.0419 7.6265 11.4358 SMD 607200 -6.95617 -13.0159 1.15996 0 0 -644.057 PRESSURE: 607200 -11412.1 31.2031 -197.412 31.2031 -11867.7 241.597 -185.886 228.013 -13512.5 GPRESSURE: 607200 872.76 -78.0441 -163.232 128.101 351.218 314.206 -64.8903 209.278 -1371.15 PRESSAVG: 607200 656.011 32.0133 -155.033 32.0133 689.594 86.2156 -147.711 73.7431 -1237.72 GPRESSAVG: 607200 648.339 26.1572 -159.551 33.9419 688.112 80.3896 -157.694 73.3649 -1239.24 ENERGY: 607200 6394.3885 12412.5941 4969.3237 237.7213 -113167.1748 1091.2265 1.7916 0.0000 35141.8799 -52918.2491 307.8913 -88060.1289 -52739.0666 309.9959 -12264.0929 -49.0583 456289.4237 35.9628 32.4032 SMD 607300 -7.11219 -12.9362 1.27149 0 0 -683.148 PRESSURE: 607300 -11613.5 205.668 -140.968 205.668 -11904.8 149.576 -132.279 133.317 -13105 GPRESSURE: 607300 665.239 94.3154 160.376 -122.962 640.836 177.753 174.293 164.631 -991.044 PRESSAVG: 607300 484.422 -45.4392 -40.0094 -45.4392 727.086 14.3504 -31.1629 -0.698138 -1196.16 GPRESSAVG: 607300 489.822 -44.152 -50.2223 -38.9748 729.257 17.1191 -31.3177 -11.0386 -1196.44 ENERGY: 607300 6420.0377 12253.6068 4967.1032 246.1235 -113122.4024 1158.5414 2.6912 0.0000 35083.4908 -52990.8078 307.3797 -88074.2986 -52811.6282 309.2301 -12207.7683 105.0100 455903.9678 5.1158 7.5459 SMD 607400 -6.96449 -12.9399 1.56471 0 0 -785.361 PRESSURE: 607400 -11373.8 -26.1459 451.303 -26.1459 -11449.1 49.1168 456.148 28.2929 -12737.4 GPRESSURE: 607400 850.123 -88.8398 456.561 -93.5631 797.969 27.67 542.458 -41.4419 -458.888 PRESSAVG: 607400 558.635 -4.42953 93.3422 -4.42953 735.196 91.0006 99.3162 69.586 -1215.36 GPRESSAVG: 607400 561.213 -4.59813 107.948 -13.9234 733.754 84.0827 102.637 77.5659 -1218.53 ENERGY: 607400 6403.5528 12190.0915 5023.0536 259.4156 -113476.3666 1273.3081 2.5822 0.0000 35315.3943 -53008.9685 309.4115 -88324.3628 -52823.5513 309.4007 -11853.4000 396.4011 455046.1451 26.1558 25.4794 SMD 607500 -6.99415 -12.9237 1.44474 0 0 -744.03 PRESSURE: 607500 -11847 -361.023 301.645 -361.023 -12122.7 29.7321 307.055 10.104 -13678.4 GPRESSURE: 607500 241.527 -13.8685 406.276 -317.655 497.057 110.432 350.073 189.18 -1118.13 PRESSAVG: 607500 631.539 -90.4007 45.9374 -90.4007 628.877 11.8401 52.7961 -8.53623 -1210.84 GPRESSAVG: 607500 624.62 -82.2503 53.8247 -85.3605 630.469 14.9031 53.23 -6.74965 -1210.85 ENERGY: 607500 6487.5027 12230.1266 4992.4279 255.9662 -113646.6619 1261.1250 2.7093 0.0000 35299.4833 -53117.3210 309.2721 -88416.8042 -52929.6241 309.7147 -12549.3998 -126.5170 455665.8956 16.5250 14.7479 SMD 607600 -7.20736 -12.8474 1.14713 0 0 -640.991 PRESSURE: 607600 -11766.7 -240.577 126.471 -240.577 -11687.1 -403.374 136.713 -422.055 -13638.7 GPRESSURE: 607600 601.102 -80.2987 12.4727 -61.3286 545.363 -171.356 59.2195 -233.05 -1121.82 PRESSAVG: 607600 592.026 -137.466 87.9666 -137.466 586.347 -18.0279 97.8153 -37.3241 -1236.88 GPRESSAVG: 607600 592.81 -138.31 82.7391 -133.208 592.556 -27.8383 90.5269 -34.8887 -1246.73 ENERGY: 607600 6414.6179 12228.8424 4979.8204 233.9667 -113414.2065 1153.4583 4.1860 0.0000 35351.2681 -53048.0467 309.7258 -88399.3148 -52860.4255 308.7949 -12364.1835 8.2152 455386.8161 -19.5032 -20.4560 SMD 607700 -7.03464 -12.9887 0.875922 0 0 -547.12 PRESSURE: 607700 -11319.1 -164.749 -87.743 -164.749 -11749.4 11.408 -79.8546 -7.47019 -12818.8 GPRESSURE: 607700 536.578 60.4778 -74.4815 -89.7391 361.542 -88.4389 13.043 57.5571 -788.824 PRESSAVG: 607700 662.078 -102.895 99.6516 -102.895 667.243 -3.55417 105.973 -19.812 -1291.66 GPRESSAVG: 607700 664.283 -98.7757 90.2648 -117.755 656.031 5.02719 114.749 -18.9894 -1284.32 ENERGY: 607700 6342.2309 12242.6653 5013.5359 232.3491 -113334.4087 1090.5647 3.8626 0.0000 35368.2372 -53040.9630 309.8745 -88409.2002 -52850.3024 309.7184 -11962.4189 36.4321 455427.2665 12.5523 11.9975 SMD 607800 -7.27325 -13.0358 1.26933 0 0 -684.136 PRESSURE: 607800 -11838.7 -152.13 128.293 -152.13 -11667.9 279.456 134.957 264.498 -13743.2 GPRESSURE: 607800 520.809 -53.7623 15.0863 -59.306 644.922 125.156 -91.2737 189.014 -1651.07 PRESSAVG: 607800 558.293 -67.1432 21.8247 -67.1432 594.346 57.9816 30.4882 40.2199 -1243.04 GPRESSAVG: 607800 568.685 -81.2173 31.5521 -53.3247 596.318 61.9741 28.3828 32.4207 -1237.7 ENERGY: 607800 6491.7931 12202.4306 4984.9814 232.6880 -113591.5844 1392.6970 3.0837 0.0000 35242.0465 -53041.8640 308.7689 -88283.9105 -52856.9978 310.0747 -12416.5839 -161.7788 456570.4664 -30.1343 -24.2315 SMD 607900 -7.06997 -12.9151 1.15384 0 0 -644.361 PRESSURE: 607900 -12153.6 -187.339 16.4207 -187.339 -12125.2 -163.749 27.6231 -186.994 -13675.2 GPRESSURE: 607900 414.326 -21.2837 199.842 39.1419 291.591 -7.65491 -31.5237 -56.0529 -1452.52 PRESSAVG: 607900 723.676 -79.9732 35.8029 -79.9732 554.903 -21.6448 47.3364 -40.2908 -1282.94 GPRESSAVG: 607900 712.962 -83.8357 33.5022 -74.4633 557.229 -19.8899 44.0501 -35.9752 -1283.4 ENERGY: 607900 6378.6395 12343.0015 4971.5927 253.5174 -113516.4890 1222.0322 3.7156 0.0000 35298.6771 -53045.3130 309.2651 -88343.9901 -52853.3917 308.8364 -12651.3457 -248.8685 455453.9868 -1.4551 -4.4041 SMD 608000 -7.16043 -13.0093 0.871255 0 0 -546.541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 608000 -11821.8 71.7328 268.168 71.7328 -11724.7 57.3582 277.074 42.2778 -13467.7 GPRESSURE: 608000 352.625 105.283 47.04 -101.96 567.509 134.375 -35.2709 -30.3486 -1239.84 PRESSAVG: 608000 579.707 32.2441 110.543 32.2441 629.384 100.708 124.426 81.6759 -1181.96 GPRESSAVG: 608000 578.419 49.4022 100.973 16.5421 624.859 103.901 119.506 78.0154 -1189.8 TIMING: 608000 CPU: 13872.6, 0.0228766/step Wall: 13872.6, 0.0228766/step, 34.264 hours remaining, 176.097656 MB of memory 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 6374.7757 12326.3734 5060.0339 264.9341 -113586.3818 1153.7738 2.9240 0.0000 35269.8039 -53133.7630 309.0121 -88403.5669 -52948.4137 309.5957 -12338.0626 -106.5682 455535.1422 9.0427 4.4939 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 -7.22452 -12.8469 0.802013 0 0 -522.834 PRESSURE: 608100 -11291.8 -56.4729 11.6867 -56.4729 -11388.9 585.165 21.8504 576.38 -13225.1 GPRESSURE: 608100 886.852 -184.744 -117.473 11.9917 942.417 348.84 52.7976 92.5056 -1273.14 PRESSAVG: 608100 583.241 -90.6922 27.9028 -90.6922 618.821 201.867 37.3816 191.597 -1248.4 GPRESSAVG: 608100 587.689 -96.5882 35.5886 -89.5129 624.197 195.281 45.6172 189.995 -1246.93 ENERGY: 608100 6412.1157 12257.7585 4991.1307 245.2747 -113481.2351 1383.6069 2.4089 0.0000 35069.0961 -53119.8437 307.2536 -88188.9398 -52935.1033 308.9763 -11968.5901 185.3775 455446.1944 -15.4459 -11.6818 SMD 608200 -7.33189 -12.5408 0.743861 0 0 -502.98 PRESSURE: 608200 -11783.6 -162.324 91.2148 -162.324 -11961.6 94.5943 110.577 84.3482 -13218.7 GPRESSURE: 608200 681.814 -135.455 -172.966 -58.0749 465.847 -77.7032 17.5587 -11.8893 -1306.94 PRESSAVG: 608200 571.166 -97.7161 9.42348 -97.7161 638.726 201.536 25.6227 191.884 -1144.37 GPRESSAVG: 608200 570.252 -97.5556 5.6043 -90.5717 635.49 203.216 36.0157 181.707 -1142.99 ENERGY: 608200 6417.0373 12286.2579 4954.6105 238.4285 -113284.5170 1036.8918 3.1982 0.0000 35247.2399 -53100.8529 308.8144 -88348.0928 -52913.4568 308.4744 -12321.3308 -53.0930 456290.4014 21.8405 20.9157 LDB: ============= START OF LOAD BALANCING ============== 13885.8 LDB: ============== END OF LOAD BALANCING =============== 13885.8 SMD 608300 -7.19823 -12.9803 0.947024 0 0 -573.905 PRESSURE: 608300 -12207.6 -356.406 275.367 -356.406 -12083.4 305.511 288.18 295.712 -13722.3 GPRESSURE: 608300 249.359 -300.082 108.816 -173.063 495.837 -45.5995 37.5861 2.25432 -1537.3 PRESSAVG: 608300 598.029 -122.028 32.7361 -122.028 569.042 124.942 47.1846 116.344 -1192.19 GPRESSAVG: 608300 594.054 -129.396 39.1879 -120.899 570.457 117.366 33.1918 127.964 -1188.65 ENERGY: 608300 6355.8066 12375.9382 4957.8819 250.7606 -113607.5282 1233.8135 3.0142 0.0000 35291.6488 -53138.6643 309.2035 -88430.3131 -52955.6075 309.4889 -12671.0857 -264.0345 455622.5124 -8.3740 -8.0467 LDB: ============= START OF LOAD BALANCING ============== 13888.1 LDB: TIME 13888.1 LOAD: AVG 1.56151 MAX 1.62906 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2805 LDB: TIME 13888.1 LOAD: AVG 1.56151 MAX 1.62906 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2805 LDB: ============== END OF LOAD BALANCING =============== 13888.1 SMD 608400 -7.16957 -12.9928 1.06444 0 0 -615.041 PRESSURE: 608400 -11924.9 -276.408 -130.555 -276.408 -11955.4 307.473 -120.849 298.06 -13591.3 GPRESSURE: 608400 277.507 -132.562 -6.03686 -5.36771 345.439 130.965 -72.5435 100.42 -1400.41 PRESSAVG: 608400 550.527 -107.828 64.7446 -107.828 672.632 106.5 77.9328 94.3825 -1158.44 GPRESSAVG: 608400 555.708 -98.812 69.7018 -107.588 665.131 107.76 86.681 99.0517 -1155.05 ENERGY: 608400 6469.1420 12217.8130 4978.9833 254.5264 -113094.1109 987.5367 2.9096 0.0000 35067.6372 -53115.5627 307.2408 -88183.1999 -52931.3686 309.1146 -12490.5370 -259.1551 457306.1052 21.5740 21.9313 SMD 608500 -6.96005 -12.8095 0.720993 0 0 -496.077 PRESSURE: 608500 -11933.4 -499.286 186.093 -499.286 -11562.7 309.151 201.667 294.957 -13177 GPRESSURE: 608500 309.508 -466.726 97.1829 -351.56 572.487 183.232 151.112 159.737 -1171.65 PRESSAVG: 608500 518.416 29.6705 135.567 29.6705 656.405 264.297 147.759 253.283 -1133.78 GPRESSAVG: 608500 504.969 20.3159 125.826 35.3116 660.503 264.891 145.329 247.973 -1135.04 ENERGY: 608500 6424.3798 12223.0359 5027.4619 255.6338 -113322.4564 1151.7595 4.2800 0.0000 35067.8507 -53168.0548 307.2427 -88235.9055 -52985.8158 308.6864 -12224.3496 -96.5509 456825.5650 13.6810 10.1446 SMD 608600 -7.12484 -12.7091 0.718226 0 0 -495.464 PRESSURE: 608600 -11378.4 135.645 -153.67 135.645 -11380.5 176.646 -136.41 169.298 -13179.7 GPRESSURE: 608600 948.718 -166.105 208.782 -176.657 1075.29 129.848 -45.2236 180.562 -880.228 PRESSAVG: 608600 496.512 -20.9432 126.152 -20.9432 583.54 131.494 142.362 126.085 -1069.59 GPRESSAVG: 608600 507.219 -25.5741 124.877 -32.2448 585.515 128.897 149.535 131.269 -1078.33 ENERGY: 608600 6332.0902 12356.2421 5009.5494 271.9461 -113671.9609 1401.4760 5.1825 0.0000 35067.4300 -53228.0445 307.2390 -88295.4746 -53044.9908 308.4046 -11979.5275 381.2612 455170.9214 3.4876 4.8000 SMD 608700 -7.02358 -12.908 0.614103 0 0 -459.64 PRESSURE: 608700 -12502.2 186.988 -6.88112 186.988 -11314.9 213.881 10.1268 205.736 -13678.1 GPRESSURE: 608700 29.2235 -178.702 153.699 79.593 536.436 301.783 321.084 241.775 -1608.08 PRESSAVG: 608700 540.271 -17.5664 211.624 -17.5664 583.729 143.845 228.373 132.879 -1091.71 GPRESSAVG: 608700 540.274 -7.56351 204.53 -23.8903 585.484 146.322 230.499 131.421 -1088.16 ENERGY: 608700 6415.8630 12198.2734 5006.5665 263.3897 -112904.9702 871.2756 3.6901 0.0000 34938.7573 -53207.1546 306.1117 -88145.9118 -53028.2771 308.1291 -12498.3789 -347.4720 456421.1953 10.7635 12.5327 SMD 608800 -6.90221 -12.5789 0.73849 0 0 -503.198 PRESSURE: 608800 -11780 151.776 338.588 151.776 -11351.4 -60.5998 352.362 -64.5525 -13286.4 GPRESSURE: 608800 427.279 -195.103 197.792 -170.542 634.761 -22.4791 369.243 167.861 -1043.4 PRESSAVG: 608800 475.92 -9.6823 135.839 -9.6823 612.579 160.625 148.03 153.565 -1118.65 GPRESSAVG: 608800 476.416 -10.7303 138.769 4.39346 609.491 161.664 139.778 154.911 -1123.73 ENERGY: 608800 6433.0361 12228.3661 4995.6073 244.7562 -113467.3940 1062.4908 3.2369 0.0000 35282.6025 -53217.2982 309.1242 -88499.9007 -53036.4589 308.3958 -12139.2725 6.2135 455346.3149 -10.0507 -12.6058 SMD 608900 -7.06722 -12.5755 0.609744 0 0 -458.82 PRESSURE: 608900 -11396.6 -43.9309 336.603 -43.9309 -11577.3 516.421 346.062 506.639 -13203.1 GPRESSURE: 608900 960.838 -119.662 176.189 -155.029 943.06 409.642 194.96 412.661 -736.822 PRESSAVG: 608900 453.461 -95.0016 214.868 -95.0016 596.57 111.184 228.676 104.259 -1131.98 GPRESSAVG: 608900 449.623 -89.7725 218.021 -97.9515 609.071 114.123 224.895 97.736 -1130.72 ENERGY: 608900 6455.2511 12227.8304 5024.0238 241.5869 -113691.6098 1409.3904 3.4800 0.0000 35137.1530 -53192.8942 307.8499 -88330.0472 -53008.4470 308.3779 -12058.9826 389.0253 453211.5926 -27.3170 -24.0095 SMD 609000 -7.15234 -12.6167 0.873628 0 0 -550.839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 609000 -11778.8 -64.1002 119.192 -64.1002 -11998.6 248.68 121.771 238.862 -13933.5 GPRESSURE: 609000 471.553 39.8603 175.473 -162.889 357.224 248.601 142.838 144.302 -1704.7 PRESSAVG: 609000 427.647 -37.06 128.782 -37.06 642.151 208.567 137.123 198.492 -1097.63 GPRESSAVG: 609000 428.022 -32.507 130.716 -39.0994 631.785 208.724 134.632 195.313 -1091.53 TIMING: 609000 CPU: 13895.4, 0.0227747/step Wall: 13895.4, 0.0227747/step, 34.1052 hours remaining, 176.097656 MB of memory 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 6262.9575 12278.0875 4995.5266 247.4666 -113153.4810 1034.8818 2.9598 0.0000 35208.5409 -53123.0602 308.4753 -88331.6012 -52932.6511 308.5710 -12570.3129 -291.9743 454984.7413 -9.2775 -10.5759 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 -6.89415 -12.8228 0.883235 0 0 -554.524 PRESSURE: 609100 -11901.5 93.8629 151.739 93.8629 -11781.4 39.8249 169.195 27.4417 -13275.1 GPRESSURE: 609100 517.492 53.344 473.574 -2.04422 404.656 154.333 59.2317 163.819 -1249.95 PRESSAVG: 609100 624.78 -143.242 90.6286 -143.242 612.116 151.395 98.1019 140.094 -1157.11 GPRESSAVG: 609100 625.052 -144.829 92.7041 -139.657 607.709 138.884 93.2745 146.172 -1159.73 ENERGY: 609100 6398.9567 12168.6206 5020.9023 244.1079 -113274.5921 1080.8520 2.4569 0.0000 35256.1573 -53102.5383 308.8925 -88358.6957 -52915.7565 308.5521 -12319.3526 -109.2671 454539.5156 26.5960 24.3430 SMD 609200 -7.21958 -12.8193 0.952664 0 0 -578.991 PRESSURE: 609200 -11735.2 -168.673 113.041 -168.673 -10478.5 -149.715 118.624 -149.145 -12877.8 GPRESSURE: 609200 897.181 -50.9836 158.867 107.676 1564.79 7.10838 106.786 -16.0179 -729.835 PRESSAVG: 609200 483.742 -44.2618 44.6302 -44.2618 608.238 81.1767 54.8709 79.305 -1256.05 GPRESSAVG: 609200 486.21 -42.3167 37.33 -47.3688 604.09 89.8727 63.718 77.4508 -1252.9 ENERGY: 609200 6361.2190 12096.2797 4970.9104 229.2070 -113459.2675 1310.0757 3.8492 0.0000 35269.7279 -53217.9986 309.0114 -88487.7265 -53034.4538 308.2205 -11697.1599 577.3771 453937.7190 -54.6886 -54.2012 SMD 609300 -7.10059 -12.9681 0.967693 0 0 -584.559 PRESSURE: 609300 -11708 90.8358 -188.07 90.8358 -11202.6 466.767 -181.508 456.037 -12756.8 GPRESSURE: 609300 496.058 90.8009 -151.832 -38.1095 934.356 282.774 -20.8896 373.034 -986.209 PRESSAVG: 609300 554.43 -85.9962 16.923 -85.9962 703.895 121.858 24.8502 111.793 -1193.53 GPRESSAVG: 609300 560.665 -100.337 28.754 -84.7577 708.973 115.083 26.167 113.274 -1199.51 ENERGY: 609300 6284.3290 12301.5784 5018.0015 245.5501 -113149.3578 932.4093 3.5611 0.0000 35146.5006 -53217.4277 307.9318 -88363.9284 -53033.2304 308.4857 -11889.1294 148.0683 454482.2050 21.5990 23.3756 SMD 609400 -7.17771 -12.7728 0.838516 0 0 -540.031 PRESSURE: 609400 -11620.7 -166.289 205.653 -166.289 -11493.2 357.552 213.649 353.276 -13126 GPRESSURE: 609400 305.994 87.5651 213.406 -74.3385 500.403 357.322 144.062 352.369 -1212.45 PRESSAVG: 609400 540.389 0.849533 -68.5078 0.849533 544.663 108.581 -63.481 100.713 -1023.28 GPRESSAVG: 609400 535.513 10.6178 -78.4631 -1.15479 548.745 122.027 -68.5146 98.6869 -1021.97 ENERGY: 609400 6335.3951 12315.1211 4956.4040 242.6080 -113027.9135 908.1801 2.7640 0.0000 35046.8470 -53220.5941 307.0587 -88267.4411 -53038.1145 308.4428 -12079.9636 -135.3526 454816.6192 20.5900 20.7625 SMD 609500 -7.1341 -12.5823 0.794578 0 0 -525.115 PRESSURE: 609500 -11679.7 118.868 -52.1734 118.868 -11647.9 430.98 -46.1427 435.932 -13028.5 GPRESSURE: 609500 677.696 -45.6751 37.9406 19.418 570.312 351.77 -21.3944 373.859 -852.907 PRESSAVG: 609500 521.31 27.6235 -1.16842 27.6235 510.942 152.432 8.83024 151.181 -1092.37 GPRESSAVG: 609500 520.978 16.9129 0.483507 24.0406 513.221 145.793 9.15585 154.363 -1081.87 ENERGY: 609500 6273.5687 12334.4134 4967.6610 232.7809 -113222.2239 971.6087 1.2569 0.0000 35334.3775 -53106.5569 309.5778 -88440.9344 -52927.8832 308.8129 -12118.6940 131.7005 454650.9572 -20.0397 -15.8899 SMD 609600 -7.266 -12.7005 0.978584 0 0 -589.385 PRESSURE: 609600 -11754.4 -86.4414 108.594 -86.4414 -11744.7 -231.711 116.747 -227.609 -13483.5 GPRESSURE: 609600 451.567 42.343 160.41 -100.05 474.035 -212.94 102.821 -240.875 -1315.96 PRESSAVG: 609600 569.845 -21.3567 130.743 -21.3567 662.056 119.654 136.749 125.296 -1282.4 GPRESSAVG: 609600 562.401 -14.9755 129.095 -18.0098 664.99 123.347 133.522 129.524 -1287.8 ENERGY: 609600 6340.2680 12360.5901 5036.4036 248.6079 -113432.7564 1069.6735 1.2374 0.0000 35161.7309 -53214.2449 308.0652 -88375.9758 -53021.8109 309.3522 -12327.5223 -130.1197 455179.2768 -16.8331 -20.1366 SMD 609700 -7.23898 -12.6155 1.1162 0 0 -637.539 PRESSURE: 609700 -11963.2 -300.841 41.341 -300.841 -11688.5 101.511 46.5462 108.442 -13420.3 GPRESSURE: 609700 365.549 -262.639 93.4464 -350.771 445.961 -135.287 -11.529 58.0513 -1194.7 PRESSAVG: 609700 581.806 -54.2258 44.6703 -54.2258 648.484 -21.9664 50.156 -17.2508 -1265.63 GPRESSAVG: 609700 585.138 -45.8658 39.7148 -51.7943 644.072 -27.9583 55.7016 -10.8425 -1268.87 ENERGY: 609700 6350.9079 12265.7499 4971.1869 252.4073 -113166.0194 1012.9380 1.7130 0.0000 35156.7661 -53154.3502 308.0217 -88311.1163 -52965.3652 307.9511 -12357.3366 -127.7305 456041.7467 -11.7804 -13.2215 SMD 609800 -7.34373 -12.5744 1.14085 0 0 -646.451 PRESSURE: 609800 -11975 -118.534 -136.686 -118.534 -11705.8 216.043 -137.484 219.502 -13681.3 GPRESSURE: 609800 308.222 -84.2907 46.2569 -151.503 492.76 94.3522 -168.578 439.88 -1319.77 PRESSAVG: 609800 522.994 -63.4602 8.2626 -63.4602 661.368 91.8709 8.18785 95.2916 -1179.98 GPRESSAVG: 609800 522.205 -69.9053 15.1054 -60.2487 663.559 98.4363 13.8779 90.8016 -1172.71 ENERGY: 609800 6320.1068 12234.6656 4955.9802 266.3544 -113665.2509 1185.4426 1.5457 0.0000 35565.8597 -53135.2958 311.6059 -88701.1556 -52946.1623 309.5901 -12454.0415 -172.9289 455459.5583 1.4599 4.3506 SMD 609900 -6.78098 -12.7118 1.10323 0 0 -633.729 PRESSURE: 609900 -11554.3 96.9154 -89.0489 96.9154 -11598.2 -48.8191 -91.8493 -55.7942 -13322.7 GPRESSURE: 609900 415.862 -135.543 -98.6934 68.4204 662.717 42.1791 -44.4663 -90.7669 -882.546 PRESSAVG: 609900 595.821 -32.1333 -55.8324 -32.1333 614.323 90.0264 -60.851 92.5585 -1266.4 GPRESSAVG: 609900 600.776 -27.8337 -58.8179 -40.923 605.002 85.9692 -72.1432 93.4039 -1267.15 ENERGY: 609900 6399.5661 12327.5371 4945.7623 243.5965 -113753.2854 1399.7255 2.5539 0.0000 35267.2266 -53167.3174 308.9895 -88434.5440 -52977.7887 309.3903 -12158.3996 65.3442 454860.5769 -18.7531 -20.4577 SMDTITLE: TS CURRENT_POSITION FORCE SMD 610000 -7.3265 -12.621 1.1189 0 0 -639.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 610000 -11291.4 -494.052 230.725 -494.052 -11568.1 -51.1584 220.199 -59.7147 -13535.7 GPRESSURE: 610000 674.892 -186.125 254.14 -323.726 575.812 17.9478 230.038 -0.738084 -1129.31 PRESSAVG: 610000 475.441 -88.7658 38.5305 -88.7658 638.892 102.215 34.1523 93.8728 -1108.45 GPRESSAVG: 610000 470.041 -84.0785 50.526 -88.3674 645.945 99.541 32.2641 80.7055 -1117.86 TIMING: 610000 CPU: 13918.3, 0.0229024/step Wall: 13918.3, 0.0229024/step, 34.29 hours remaining, 176.097656 MB of memory 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 6468.6404 12223.1449 4985.8521 240.0756 -113528.0543 1246.6070 2.6764 0.0000 35221.8861 -53139.1718 308.5923 -88361.0579 -52954.0747 308.9471 -12131.7283 40.4660 455475.2073 1.9603 -0.6249 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 -7.21096 -12.7954 1.07457 0 0 -624.466 PRESSURE: 610100 -11749.2 29.3003 127.453 29.3003 -11345.3 -142.578 117.184 -156.202 -13284.1 GPRESSURE: 610100 627.626 -91.2169 188.614 -35.5996 701.153 6.87455 89.0378 136.815 -1039.96 PRESSAVG: 610100 467.259 2.81651 57.832 2.81651 624.781 96.9381 44.7016 84.8171 -1161.31 GPRESSAVG: 610100 473.356 -10.9162 46.5127 6.95296 625.949 95.2196 54.9929 99.5377 -1159.03 ENERGY: 610100 6329.1100 12279.0628 5005.4397 233.2211 -113559.2558 1248.7832 3.7447 0.0000 35253.5388 -53206.3555 308.8696 -88459.8943 -53017.3056 309.2965 -12126.1964 96.2735 454362.6756 -23.0911 -19.9087 SMD 610200 -7.13072 -12.6449 0.775444 0 0 -520.899 PRESSURE: 610200 -12266.8 -238.615 -436.344 -238.615 -11756.1 -193.75 -439.56 -212.082 -13331.3 GPRESSURE: 610200 10.0464 -138.579 -145.893 -225.804 207.693 86.2878 -112.847 -98.8192 -1285.66 PRESSAVG: 610200 461.044 -61.2975 -6.94409 -61.2975 657.226 -35.4391 -13.7231 -54.9732 -1118.57 GPRESSAVG: 610200 467.431 -55.6264 -6.7263 -54.5412 647.38 -36.3012 -16.4422 -57.6162 -1117.41 ENERGY: 610200 6460.1059 12253.2123 4954.9963 253.2396 -113196.6310 950.5852 3.2086 0.0000 35279.4848 -53041.7982 309.0969 -88321.2830 -52854.2351 309.4893 -12451.3792 -355.9731 455948.8784 -0.1001 -0.8651 SMD 610300 -7.0962 -12.7697 0.611303 0 0 -464.225 PRESSURE: 610300 -11846 -330.593 127.767 -330.593 -10732.4 49.0171 133.737 35.4047 -13408.3 GPRESSURE: 610300 734.771 -142.143 26.6476 -170.483 1055.26 102.526 -11.6275 158.067 -1324.15 PRESSAVG: 610300 561.391 -176.493 -42.912 -176.493 681.669 92.7469 -37.0441 77.6218 -1194.36 GPRESSAVG: 610300 552.395 -167.928 -46.6826 -178.926 680.901 105.587 -41.3277 75.6485 -1192.71 ENERGY: 610300 6419.0755 12298.0562 5023.9888 261.1336 -113467.0281 1281.2040 4.5748 0.0000 35147.0291 -53031.9661 307.9364 -88178.9952 -52852.2512 309.1720 -11995.5583 155.2967 455465.0257 16.2349 13.5277 SMD 610400 -7.29366 -12.7431 0.953567 0 0 -583.473 PRESSURE: 610400 -12585.3 -404.869 -102.638 -404.869 -11047.5 57.7267 -102.03 55.1324 -13391.9 GPRESSURE: 610400 146.174 -255.078 -179.295 -175.437 875.133 95.4911 -103.429 -86.0903 -1165.15 PRESSAVG: 610400 375.703 -179.682 -59.6383 -179.682 699.104 95.4824 -54.4597 87.8153 -1089.63 GPRESSAVG: 610400 381.14 -180.223 -54.6229 -183.103 701.026 84.0084 -59.702 84.7127 -1095.03 ENERGY: 610400 6406.6442 12366.8803 4990.1436 246.4776 -113746.9176 1336.7021 2.3902 0.0000 35378.9446 -53018.7350 309.9683 -88397.6795 -52830.4373 309.7956 -12341.5669 -47.9475 455139.0132 -4.9418 -4.2871 SMD 610500 -7.03227 -12.9404 1.16933 0 0 -658.775 PRESSURE: 610500 -12427 -265.62 -16.9186 -265.62 -11335.9 127.79 -19.6928 117.541 -13591 GPRESSURE: 610500 -134.218 -74.0332 -107.479 -244.284 728.596 245.7 -113.382 -88.2567 -1362.51 PRESSAVG: 610500 404.706 -129.786 -67.5517 -129.786 758.137 112.291 -72.0783 106.626 -1187.32 GPRESSAVG: 610500 391.154 -136.86 -62.1609 -140.181 763.086 115.545 -69.2821 97.5233 -1185.6 ENERGY: 610500 6459.3189 12352.8331 5021.9790 249.5936 -113271.7600 1055.7016 1.4127 0.0000 35002.5729 -53128.3482 306.6708 -88130.9211 -52943.0581 309.8911 -12451.2863 -256.0441 456505.4425 -8.1591 -10.4534 SMD 610600 -7.26743 -12.7178 1.08276 0 0 -629.049 PRESSURE: 610600 -11802.5 -327.758 97.3997 -327.758 -11510.6 273.499 97.6695 263.032 -13857.5 GPRESSURE: 610600 383.577 -54.9702 -5.3277 -148.725 543.848 257.56 118.349 189.322 -1426.89 PRESSAVG: 610600 458.386 -168.848 65.9853 -168.848 672.754 96.9304 60.5694 92.1051 -1176.62 GPRESSAVG: 610600 465.6 -170.688 55.0304 -154.33 669.942 93.1518 64.9314 102.863 -1168.89 ENERGY: 610600 6377.5943 12216.1077 4956.9514 234.1290 -113528.9346 1235.5913 1.9033 0.0000 35348.6700 -53157.9876 309.7031 -88506.6577 -52968.6767 308.7293 -12390.1805 -166.4895 455404.6739 -15.1611 -11.1149 SMD 610700 -7.09342 -12.7809 0.595057 0 0 -459.971 PRESSURE: 610700 -11257 -67.4249 -363.708 -67.4249 -11040.7 -37.7741 -366.726 -47.1876 -13576.5 GPRESSURE: 610700 753.646 19.8346 -317.124 74.1351 952.932 -2.55614 -367.215 -134.971 -1360.71 PRESSAVG: 610700 504.642 -124.325 -113.997 -124.325 738.145 183.329 -115.517 174.772 -1238.12 GPRESSAVG: 610700 506.354 -124.501 -104.404 -128.114 729.985 183.729 -110.789 172.376 -1244 ENERGY: 610700 6453.2477 12224.4472 4974.4712 268.9986 -113390.0856 1169.2060 2.4772 0.0000 35203.8308 -53093.4071 308.4341 -88297.2379 -52908.5043 309.6979 -11958.0469 115.2886 456355.2117 1.5571 -2.5521 SMD 610800 -7.02665 -12.6011 0.949119 0 0 -583.318 PRESSURE: 610800 -11402.9 -105.917 -128.13 -105.917 -11500.9 -174.257 -125.481 -180.524 -13100.4 GPRESSURE: 610800 569.908 -272.524 -203.138 -68.0043 659.483 -219.223 -219.673 -300.153 -1303.02 PRESSAVG: 610800 455.92 -168.618 -143.689 -168.618 717.219 65.683 -143.121 57.741 -1149.32 GPRESSAVG: 610800 456.774 -167.116 -139.73 -176.094 728.664 64.9891 -149.319 56.1524 -1154.37 ENERGY: 610800 6286.5022 12357.4124 4984.1522 264.1725 -113685.3907 1455.4210 2.4191 0.0000 35224.3240 -53110.9873 308.6136 -88335.3113 -52925.8899 309.6209 -12001.4231 -24.5432 456537.9523 7.9390 10.3568 SMD 610900 -6.95578 -12.6938 0.838712 0 0 -545.31 PRESSURE: 610900 -11390.8 -484.194 -221.018 -484.194 -11586.1 153.801 -207.99 150.18 -12999.8 GPRESSURE: 610900 724.921 -272.884 -247.434 -272.771 858.469 121.793 -26.8426 144.593 -1001.05 PRESSAVG: 610900 376.164 -177.839 -15.3405 -177.839 788.595 74.7107 -4.065 66.4498 -1179.16 GPRESSAVG: 610900 376.308 -177.79 -24.3606 -175.606 784.99 72.2768 7.76086 69.6195 -1167.03 ENERGY: 610900 6355.9892 12340.5907 4950.0615 254.4181 -113740.8658 1427.6437 3.5304 0.0000 35249.4808 -53159.1514 308.8340 -88408.6322 -52971.2412 309.8752 -11992.2437 194.1131 456236.7106 -4.8017 -1.9106 SMD 611000 -7.26729 -12.6046 1.35689 0 0 -725.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 611000 -12691.7 -333.736 65.1895 -333.736 -11618.2 110.587 77.8961 108.726 -13274.2 GPRESSURE: 611000 202.679 -304.262 79.9996 -279.667 807.75 37.9666 120.264 36.6715 -1254.45 PRESSAVG: 611000 427.294 -211.305 -33.1394 -211.305 716.338 194.983 -21.5068 191.867 -1107.28 GPRESSAVG: 611000 434.608 -219.178 -30.1258 -201.466 715.871 196.175 -22.4641 185.829 -1117.29 TIMING: 611000 CPU: 13941.1, 0.0228519/step Wall: 13941.1, 0.0228519/step, 34.2081 hours remaining, 176.097656 MB of memory 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 6332.4331 12326.2053 5006.0179 247.1126 -113475.1740 1284.6481 3.0591 0.0000 35203.9713 -53071.7265 308.4353 -88275.6978 -52889.5578 309.6429 -12528.0236 -81.3399 458001.9288 12.1173 11.0628 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 -7.08936 -13.1161 0.91047 0 0 -570.933 PRESSURE: 611100 -11679.9 -83.1346 69.3431 -83.1346 -12255.5 312.692 79.6045 298.569 -13324.3 GPRESSURE: 611100 424.675 39.1352 -7.70077 48.0907 291.883 189.866 52.3782 72.6178 -1137.93 PRESSAVG: 611100 552.711 -72.6044 40.9637 -72.6044 687.924 295.044 50.3401 289.252 -1221.33 GPRESSAVG: 611100 539.039 -66.8899 41.0832 -71.8285 675.958 295.036 45.4506 283.857 -1215.22 ENERGY: 611100 6518.7662 12266.4707 5004.4672 243.9937 -113399.1550 1050.2834 0.8270 0.0000 35263.6117 -53050.7352 308.9578 -88314.3469 -52863.4863 309.7592 -12419.8947 -140.4569 457116.2574 6.4337 -0.0735 SMD 611200 -7.12795 -12.7599 1.37727 0 0 -733.445 PRESSURE: 611200 -11624 -197.734 212.565 -197.734 -11897.4 130.577 210.628 124.086 -13890.4 GPRESSURE: 611200 404.787 -144.535 289.449 -234.186 161.231 -105.594 290.661 168.889 -1648.1 PRESSAVG: 611200 495.322 -131.553 95.2111 -131.553 657.331 173.887 94.7151 167.674 -1150.02 GPRESSAVG: 611200 502.102 -125.19 98.187 -141.227 663.639 174.681 92.9608 171.331 -1156.07 ENERGY: 611200 6278.9697 12343.6972 4978.6846 234.6680 -113276.9672 1093.5323 1.5026 0.0000 35284.6842 -53061.2287 309.1425 -88345.9129 -52872.5267 310.1736 -12470.5823 -360.6946 456811.1415 0.8764 3.2240 SMD 611300 -6.90501 -12.9878 0.882834 0 0 -562.027 PRESSURE: 611300 -11137.9 -126.082 -27.1951 -126.082 -11123.9 -124.788 -8.66461 -137.918 -13543.2 GPRESSURE: 611300 1161.14 -202.229 129.605 -97.8525 990.691 -36.1926 20.0639 -30.374 -1076.97 PRESSAVG: 611300 692.646 -149.283 43.328 -149.283 617.21 203.13 48.376 195.994 -1284.4 GPRESSAVG: 611300 694.435 -154.562 45.806 -146.582 616.611 195.709 39.885 203.421 -1278.65 ENERGY: 611300 6379.9597 12214.3893 5015.4031 245.4054 -113484.3996 1308.8560 1.7132 0.0000 35291.6106 -53027.0624 309.2031 -88318.6730 -52846.8307 309.3404 -11935.0054 358.2891 456119.3788 8.4863 10.7982 SMD 611400 -7.13335 -12.6422 0.940474 0 0 -582.399 PRESSURE: 611400 -11389.9 -535.298 -68.3255 -535.298 -11651.7 -64.8349 -62.071 -69.9326 -13610.9 GPRESSURE: 611400 829.792 -344.034 84.0009 -517.293 380.966 22.3288 -68.7044 -25.4537 -1317.58 PRESSAVG: 611400 617.446 -175.268 22.1405 -175.268 712.653 73.5999 32.7393 66.5122 -1311.22 GPRESSAVG: 611400 613.732 -176.343 16.7914 -166.641 713.92 76.6015 44.2964 66.3918 -1310.8 ENERGY: 611400 6359.3581 12301.2202 5019.1055 251.5055 -113444.2488 1381.6505 1.3739 0.0000 35118.1089 -53011.9261 307.6830 -88130.0351 -52828.6991 309.6367 -12217.5080 -35.6068 455861.2402 6.2923 5.6184 SMD 611500 -6.99491 -12.829 0.503453 0 0 -430.927 PRESSURE: 611500 -11514.4 -163.448 119.159 -163.448 -11212 45.6249 123.106 44.7391 -13245.3 GPRESSURE: 611500 418.936 -32.0305 169.053 -99.8553 518.374 -49.0991 35.7366 66.4987 -1269.63 PRESSAVG: 611500 700.071 -140.346 77.5407 -140.346 650.591 85.149 84.0851 80.5276 -1360.96 GPRESSAVG: 611500 703.15 -132.826 72.5157 -146.088 650.357 89.013 80.5825 73.8975 -1358.9 ENERGY: 611500 6440.1014 12279.6410 5017.9997 244.9128 -113441.1870 1055.6883 0.5723 0.0000 35359.9859 -53042.2856 309.8022 -88402.2715 -52856.6297 309.4491 -11990.5678 -110.7735 455681.7912 -3.4332 -1.7960 SMD 611600 -7.06843 -12.7652 0.837585 0 0 -547.35 PRESSURE: 611600 -11404.7 -262.025 -188.209 -262.025 -11363.8 193.058 -180.515 193.662 -13667.4 GPRESSURE: 611600 658.99 -108.539 -122.687 -176.073 861.096 -39.9422 -66.1134 234.16 -1718.94 PRESSAVG: 611600 667.567 -84.2147 71.0399 -84.2147 646.035 74.9511 78.0711 74.8408 -1318.55 GPRESSAVG: 611600 671.423 -86.2296 67.4174 -91.3804 643.547 77.587 82.5528 84.6168 -1318.59 ENERGY: 611600 6432.6040 12245.3541 5053.2469 245.4536 -113474.3335 1291.6432 1.2411 0.0000 35166.6971 -53038.0936 308.1087 -88204.7907 -52848.0484 309.5295 -12145.2965 -66.2846 455479.6364 -1.6503 -1.2060 SMD 611700 -7.19242 -12.4518 0.835464 0 0 -546.961 PRESSURE: 611700 -11864.4 -266.598 -29.3348 -266.598 -11165.9 263.704 -17.0925 264.965 -13799.2 GPRESSURE: 611700 316.492 189.32 103.634 -76.9663 755.211 66.0968 -36.2768 31.5725 -1398.18 PRESSAVG: 611700 618.119 -230.147 -39.8121 -230.147 686.312 156.382 -30.4143 157.03 -1321.22 GPRESSAVG: 611700 620.63 -232.329 -35.3112 -232.905 688.593 147.276 -34.8125 151.364 -1321.86 ENERGY: 611700 6486.9480 12178.2341 5024.8817 238.2966 -113412.7983 1166.6135 1.4617 0.0000 35289.3325 -53027.0302 309.1832 -88316.3627 -52838.6319 309.4380 -12276.5133 -108.8261 455542.5821 -5.5973 -4.2128 SMD 611800 -7.67862 -12.5268 0.619014 0 0 -472.115 PRESSURE: 611800 -11367.2 -647.394 -57.5083 -647.394 -11165.5 283.394 -60.2451 284.199 -13639.6 GPRESSURE: 611800 832.511 -267.992 75.0262 -360.937 963.874 213.034 -56.5934 180.842 -1261.12 PRESSAVG: 611800 699.735 -220.907 -69.6814 -220.907 709.098 150.831 -65.0284 151.7 -1480.12 GPRESSAVG: 611800 684.795 -225.378 -63.5019 -208.07 719.448 153.613 -61.5712 160.848 -1482.62 ENERGY: 611800 6386.8065 12256.9781 5018.6262 242.6615 -113410.5057 1115.8947 0.2379 0.0000 35360.7044 -53028.5963 309.8085 -88389.3007 -52837.7662 310.2465 -12057.4068 178.4224 454434.0584 -23.7624 -26.1242 SMD 611900 -7.52871 -12.5122 0.717565 0 0 -506.698 PRESSURE: 611900 -11572.2 -303.732 131.471 -303.732 -11769.9 -0.716766 132.775 0.961436 -14301 GPRESSURE: 611900 633.927 -10.6286 141.871 -249.614 239.567 -113.809 -23.573 -100.997 -1680.21 PRESSAVG: 611900 709.708 -19.998 16.7008 -19.998 730.489 178.933 15.1191 177.95 -1434.25 GPRESSAVG: 611900 712.126 -16.3945 15.6375 -20.5063 727.307 182.812 11.8928 175.487 -1423.99 ENERGY: 611900 6333.5869 12208.2990 5035.5338 248.6039 -113419.5825 1200.6145 0.2205 0.0000 35230.8713 -53161.8527 308.6710 -88392.7240 -52973.3458 309.3558 -12547.6761 -268.9068 455031.2284 1.9826 5.1459 SMD 612000 -7.66601 -12.5292 0.517943 0 0 -437.698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 612000 -11261.3 -376.887 -37.3938 -376.887 -11765.1 -341.097 -25.0325 -342.829 -13549.9 GPRESSURE: 612000 900.98 -317.715 37.5234 -290.638 579.737 -33.2958 148.14 -74.726 -1100.1 PRESSAVG: 612000 680.454 -96.4388 -15.7695 -96.4388 706.159 107.767 -9.52123 109.132 -1429.56 GPRESSAVG: 612000 682.167 -99.7608 -15.3023 -101.349 697.887 107.173 -12.2502 108.28 -1432.01 TIMING: 612000 CPU: 13963.8, 0.0227333/step Wall: 13963.8, 0.0227333/step, 34.0242 hours remaining, 176.097656 MB of memory 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 6431.1553 12469.5770 5010.7659 234.8582 -113572.3993 1205.3686 0.7623 0.0000 35164.4883 -53055.4237 308.0894 -88219.9120 -52869.8349 309.7389 -12192.1262 126.8719 455450.9899 -14.3161 -17.3187 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 -7.45035 -12.6252 0.690826 0 0 -498.104 PRESSURE: 612100 -11598.5 -449.371 246.078 -449.371 -11056.2 236.439 260.629 222.131 -13550.7 GPRESSURE: 612100 600.752 -242.028 128.067 -263.317 1265.32 306.988 -41.506 182.584 -1157.25 PRESSAVG: 612100 674.621 -139.445 -13.5066 -139.445 576.54 68.293 1.26914 60.4002 -1277.86 GPRESSAVG: 612100 670.727 -128.199 -11.4238 -156.564 577.144 71.8594 8.66176 62.8627 -1283.81 ENERGY: 612100 6380.0904 12289.9630 4985.7524 253.6494 -113652.9710 1373.1064 2.2095 0.0000 35307.3739 -53060.8259 309.3413 -88368.1998 -52873.9867 309.7441 -12068.4817 236.2723 456328.2899 -8.8982 -11.9795 SMD 612200 -7.39625 -12.7039 0.691582 0 0 -498.714 PRESSURE: 612200 -11340.3 -328.829 -134.313 -328.829 -11288.9 -91.9956 -118.406 -102.254 -13403.7 GPRESSURE: 612200 459.694 -208.682 25.9246 -54.0515 737.784 -28.4607 -106.293 -60.0444 -1346.18 PRESSAVG: 612200 448.647 -124.769 28.8259 -124.769 733.406 92.5681 43.7344 80.3222 -1349.6 GPRESSAVG: 612200 449.494 -129.799 30.3858 -109.448 731.783 97.8251 48.1123 74.5331 -1348.66 ENERGY: 612200 6442.9825 12189.2474 5023.7820 259.7409 -113649.4731 1389.3052 1.5673 0.0000 35241.9409 -53100.9069 308.7680 -88342.8477 -52914.3891 310.0715 -12010.9788 -49.5667 456114.4554 -55.8488 -55.7952 LDB: ============= START OF LOAD BALANCING ============== 13977.1 LDB: ============== END OF LOAD BALANCING =============== 13977.1 SMD 612300 -6.92546 -12.6713 0.787773 0 0 -532.478 PRESSURE: 612300 -11429.9 -62.5211 -103.007 -62.5211 -11590 375.039 -87.7566 376.91 -13347.1 GPRESSURE: 612300 826.552 -5.74969 133.228 76.6027 665.459 354.84 151.06 124.719 -1254.6 PRESSAVG: 612300 630.207 -144.034 53.8894 -144.034 655.999 209.839 67.1975 203.602 -1269.45 GPRESSAVG: 612300 635.266 -137.972 54.7909 -148.324 664.429 196.392 48.3208 198.416 -1268.72 ENERGY: 612300 6404.3555 12148.8776 4981.1452 267.3904 -113683.3708 1296.2822 1.3164 0.0000 35544.3384 -53039.6652 311.4174 -88584.0036 -52851.6132 310.4537 -12122.3335 79.1383 455359.9286 5.5859 10.3242 LDB: ============= START OF LOAD BALANCING ============== 13979.3 LDB: TIME 13979.3 LOAD: AVG 1.57088 MAX 1.61851 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28939 LDB: TIME 13979.3 LOAD: AVG 1.57088 MAX 1.61851 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28939 LDB: ============== END OF LOAD BALANCING =============== 13979.3 SMD 612400 -6.97602 -12.8129 0.733377 0 0 -513.928 PRESSURE: 612400 -11152.2 -373.337 -266.639 -373.337 -11965.2 65.8259 -244.733 61.708 -13970.9 GPRESSURE: 612400 638.714 -150.783 -19.2703 -389.585 368.161 -26.5735 -222.348 26.2703 -1568.66 PRESSAVG: 612400 659.841 -69.4342 51.7042 -69.4342 598.53 155.37 70.6574 153.821 -1230.27 GPRESSAVG: 612400 661.536 -77.3538 48.7034 -78.6127 598.548 156.623 75.617 155.003 -1224.35 ENERGY: 612400 6448.8253 12263.2612 5019.1012 240.8007 -113667.4178 1304.5155 3.0649 0.0000 35305.3636 -53082.4853 309.3236 -88387.8489 -52894.2562 310.3271 -12362.7655 -187.2620 454611.7924 9.3652 11.9122 SMD 612500 -7.02548 -12.8397 0.738392 0 0 -516.018 PRESSURE: 612500 -11374.1 -461.454 166.326 -461.454 -12004.3 361.404 182.893 352.264 -13327.6 GPRESSURE: 612500 964.444 -187.785 232.045 -160.291 650.573 398.205 106.833 344.058 -1008.25 PRESSAVG: 612500 697.287 -73.0527 52.8736 -73.0527 598.042 182.336 73.2075 175.772 -1295 GPRESSAVG: 612500 689.31 -65.3306 51.1993 -67.2406 607.718 190.508 74.307 173.659 -1298.8 ENERGY: 612500 6383.2893 12212.1056 5008.3433 260.2296 -113574.2028 1192.4214 2.2073 0.0000 35405.9215 -53109.6847 310.2047 -88515.6063 -52920.1780 309.0858 -12235.3229 202.2540 453600.4001 0.1093 -0.5908 SMD 612600 -7.06139 -12.9012 0.725499 0 0 -511.886 PRESSURE: 612600 -11534.8 -99.2736 4.16654 -99.2736 -11814.4 -53.6859 23.4977 -64.7782 -13282.9 GPRESSURE: 612600 835.19 -2.32643 90.8474 42.3428 753.412 -45.5781 -112.72 -54.7498 -1236.07 PRESSAVG: 612600 553.135 -139.823 151.067 -139.823 648.236 121.013 167.166 108.698 -1198.26 GPRESSAVG: 612600 560.295 -145.283 154.51 -135.769 641.543 126.03 163.863 115.331 -1199.44 ENERGY: 612600 6339.6411 12416.7350 4997.4104 253.8817 -113469.0782 1135.4066 3.0389 0.0000 35291.4392 -53031.5253 309.2016 -88322.9645 -52842.1264 310.0123 -12210.6944 117.5114 454135.8254 1.0371 0.7989 SMD 612700 -7.11835 -12.7704 0.957631 0 0 -592.875 PRESSURE: 612700 -11528.7 -8.71473 124.723 -8.71473 -11964.8 -150.634 148.501 -162.943 -13006.2 GPRESSURE: 612700 852.252 -162.965 96.4339 -60.5039 749.916 13.2008 261.329 86.4239 -816.453 PRESSAVG: 612700 571.195 -128.489 39.7824 -128.489 477.967 40.3801 62.3391 26.8756 -1121.14 GPRESSAVG: 612700 576.491 -126.347 30.7187 -135.701 482.93 33.4165 63.7556 22.9672 -1124.03 ENERGY: 612700 6333.4873 12241.3464 5025.6634 256.9250 -113639.8542 1364.1820 4.2678 0.0000 35258.7743 -53155.2081 308.9155 -88413.9824 -52975.3880 310.0032 -12166.5633 261.9048 453270.0754 -23.9930 -21.5346 SMD 612800 -7.22542 -12.8787 0.742099 0 0 -518.348 PRESSURE: 612800 -11994.5 -33.3258 40.5654 -33.3258 -11299.5 33.464 59.9362 14.5754 -13587.3 GPRESSURE: 612800 390.028 -151.842 -40.4682 -197.069 970.94 280.816 84.8276 32.1483 -1290.35 PRESSAVG: 612800 692.348 -184.516 90.3244 -184.516 547.336 93.6962 111.563 78.8588 -1166.91 GPRESSAVG: 612800 685.996 -188.886 87.9524 -179.773 531.305 91.7615 112.866 72.7317 -1160.69 ENERGY: 612800 6353.0040 12349.8932 4982.9045 241.1089 -113618.7919 1182.5513 4.4384 0.0000 35409.7213 -53095.1702 310.2380 -88504.8916 -52907.2457 309.9490 -12293.7871 23.5384 454013.9701 24.2596 18.8714 SMD 612900 -7.221 -13.0534 0.789042 0 0 -535.003 PRESSURE: 612900 -11740.5 256.791 -231.337 256.791 -10625.9 11.9398 -218.446 -6.88049 -12783.6 GPRESSURE: 612900 655.552 58.6277 -161.288 -31.1169 1366.42 211.262 -275.474 192.871 -523.242 PRESSAVG: 612900 599.238 -144.296 48.9708 -144.296 691.001 82.1162 64.42 61.737 -1290.13 GPRESSAVG: 612900 603.471 -134.609 53.8498 -145.524 692.921 90.8484 72.6666 58.8561 -1292.24 ENERGY: 612900 6410.7925 12227.0826 5000.0898 240.2071 -113757.1952 1280.8519 3.4375 0.0000 35343.0994 -53251.6343 309.6543 -88594.7337 -53069.7341 309.7799 -11716.6550 499.5771 453694.5313 0.0363 1.3830 SMD 613000 -7.20501 -13.0785 0.618123 0 0 -475.974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 613000 -11620.3 229.984 146.935 229.984 -11055.1 242.481 167.625 223.223 -13497.7 GPRESSURE: 613000 753.37 156.79 19.6517 99.2199 886.363 228.74 -9.31866 141.757 -1238.75 PRESSAVG: 613000 728.75 -82.3891 4.39635 -82.3891 616.888 60.4045 22.3005 38.5456 -1317.65 GPRESSAVG: 613000 726.674 -94.5931 14.4074 -75.4024 624.365 50.3827 11.0646 46.5695 -1318.66 TIMING: 613000 CPU: 13986.7, 0.0228179/step Wall: 13986.7, 0.0228179/step, 34.1445 hours remaining, 176.097656 MB of memory 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 6398.6445 12046.9204 5002.6272 246.8863 -113541.7345 1218.6199 4.3759 0.0000 35289.4583 -53334.2019 309.1843 -88623.6602 -53153.7956 308.5984 -12057.6659 133.6624 453662.2601 9.3307 10.7945 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 -7.34128 -12.9593 0.588767 0 0 -466.123 PRESSURE: 613100 -12004.9 -70.7902 25.6627 -70.7902 -11309.7 -241.241 40.0686 -259.612 -13438.8 GPRESSURE: 613100 451.677 -2.23959 -75.3352 140.287 653.825 -135.367 59.9906 -140.836 -1402.53 PRESSAVG: 613100 501.107 -111.553 -4.26511 -111.553 792.549 -44.7872 13.7038 -64.458 -1248.14 GPRESSAVG: 613100 505.472 -101.209 -8.98084 -109.836 790.211 -36.5232 21.1148 -61.524 -1254.34 ENERGY: 613100 6469.3775 12185.3614 5027.9163 266.7875 -113551.4834 1191.5453 5.0745 0.0000 34995.7883 -53409.6327 306.6113 -88405.4209 -53229.4567 308.0742 -12251.1175 -99.0104 453901.8551 15.1705 13.7826 SMD 613200 -6.95626 -12.8328 0.429584 0 0 -411.171 PRESSURE: 613200 -11956.7 -263.623 87.3778 -263.623 -11296.5 414.867 97.591 392.721 -13318.4 GPRESSURE: 613200 438.889 -55.1151 110.986 -175.229 779.012 360.514 -23.9312 303.985 -1240.21 PRESSAVG: 613200 526.636 -91.534 -13.174 -91.534 695.144 36.974 -1.34764 17.1462 -1262.32 GPRESSAVG: 613200 525.985 -107.42 -18.2963 -84.1553 696.778 33.9326 -4.78042 21.1856 -1264.65 ENERGY: 613200 6394.9866 12245.1449 4982.5842 265.9184 -113486.5483 1132.1214 5.5051 0.0000 35091.5611 -53368.7265 307.4504 -88460.2876 -53187.4404 308.8169 -12190.5292 -7.4376 454319.2380 -13.5132 -13.9617 SMD 613300 -6.96434 -12.7523 0.417197 0 0 -407.215 PRESSURE: 613300 -12263.5 -122.384 -115.459 -122.384 -11771 -217.534 -109.492 -242.212 -13414.6 GPRESSURE: 613300 176.301 -171.207 109.174 -91.0716 438.631 76.8273 -71.6379 -60.2423 -1075.59 PRESSAVG: 613300 496.462 -26.4709 34.7293 -26.4709 635.305 20.7571 42.2766 -3.87523 -1149.11 GPRESSAVG: 613300 487.014 -8.38197 30.791 -41.5333 633.878 27.4946 44.3774 -8.00767 -1134.78 ENERGY: 613300 6390.1043 12334.2445 4990.7482 253.7694 -113283.1856 1015.3758 4.1009 0.0000 34989.8081 -53305.0343 306.5589 -88294.8425 -53121.9099 308.0318 -12482.9983 -153.5514 455098.8100 -5.7799 -4.6283 SMD 613400 -6.72907 -12.7948 0.431493 0 0 -412.529 PRESSURE: 613400 -12175.3 -248.983 -376.818 -248.983 -11236.4 -103.807 -363.106 -133.602 -13206 GPRESSURE: 613400 429.98 -179.392 -242.493 -164.081 885.208 47.2449 -143.813 -29.553 -986.548 PRESSAVG: 613400 469.79 -103.099 37.3377 -103.099 659.331 -2.83827 45.6173 -27.3962 -1122.37 GPRESSAVG: 613400 475.156 -98.4425 41.3911 -95.2011 660.167 -14.8148 50.3926 -26.0557 -1130.26 ENERGY: 613400 6363.0007 12210.7375 4992.1017 240.2891 -113623.8328 1238.5711 3.5897 0.0000 35309.9102 -53265.6329 309.3635 -88575.5431 -53079.6781 308.6913 -12205.8647 109.5466 454416.2779 2.2493 1.6865 SMD 613500 -7.09002 -12.405 0.633781 0 0 -483.15 PRESSURE: 613500 -11418.2 -93.0173 101.444 -93.0173 -11043.1 -159.694 108.009 -180.931 -12658.9 GPRESSURE: 613500 995.468 -53.4775 197.046 -138.553 973.588 -95.4462 137.467 104.748 -479.194 PRESSAVG: 613500 498.774 -161.326 49.8593 -161.326 764.02 24.4545 58.8197 0.297418 -1223.1 GPRESSAVG: 613500 494.112 -176.563 59.7968 -170.594 762.924 31.4472 49.2782 4.50128 -1217.53 ENERGY: 613500 6341.3493 11978.5633 5000.1550 271.3317 -113395.4963 1300.0023 3.4020 0.0000 35291.3447 -53209.3479 309.2008 -88500.6926 -53025.6428 308.8185 -11706.7315 496.6206 453477.9585 13.2317 13.1695 SMD 613600 -6.9484 -12.9683 0.7036 0 0 -507.753 PRESSURE: 613600 -11873.5 -431.418 342.246 -431.418 -11923 76.8593 351.652 40.7167 -13812.9 GPRESSURE: 613600 344.549 -369.049 346.445 -277.412 206.285 138.982 427.264 -200.449 -1466.76 PRESSAVG: 613600 466.235 -125.551 19.4381 -125.551 678.982 133.104 25.0462 104.121 -1200.24 GPRESSAVG: 613600 472.613 -121.911 7.37153 -128.529 675.185 136.018 30.5181 91.0509 -1205.26 ENERGY: 613600 6427.0658 12161.0925 4991.7858 251.9269 -113267.1213 985.7518 4.4494 0.0000 35211.3666 -53233.6825 308.5001 -88445.0491 -53048.3237 308.7020 -12536.4974 -305.3087 454134.3657 -18.3403 -19.1544 SMD 613700 -6.81165 -12.8858 0.778674 0 0 -534.18 PRESSURE: 613700 -12035.4 -596.816 245.898 -596.816 -11809 359.188 258.154 310.705 -13975.2 GPRESSURE: 613700 419.155 -304.625 306.971 -229.808 352.305 150.963 130.633 60.4841 -1491.28 PRESSAVG: 613700 606.613 -133.84 181.718 -133.84 654.287 74.2902 191.275 32.9129 -1204.02 GPRESSAVG: 613700 610.175 -140.74 178.18 -119.677 655.182 75.5134 186.84 36.2725 -1201.67 ENERGY: 613700 6332.7332 12304.8772 5014.7078 242.6084 -113551.3232 1062.4279 6.9300 0.0000 35340.4406 -53246.5981 309.6310 -88587.0387 -53060.5216 309.0934 -12606.5501 -239.9398 454619.6944 18.9608 21.2299 SMD 613800 -7.03229 -13.0742 0.637834 0 0 -485.601 PRESSURE: 613800 -12145.1 -118.522 145.629 -118.522 -11705.4 514.441 153.871 472.806 -13747.6 GPRESSURE: 613800 377.779 -212.258 94.3587 -166.264 509.207 278.498 128.267 267.585 -1449.63 PRESSAVG: 613800 609.44 -194.243 96.2738 -194.243 593.646 68.0813 104.181 28.362 -1266.79 GPRESSAVG: 613800 602.124 -191.431 98.2126 -201.099 595.465 58.4128 108.114 37.566 -1269.91 ENERGY: 613800 6386.8033 12312.5121 5060.6414 253.2903 -113394.5212 1062.2789 4.5500 0.0000 35063.0632 -53251.3819 307.2008 -88314.4451 -53064.2599 308.3756 -12532.7040 -187.5481 453588.0323 -21.2345 -24.1056 SMD 613900 -6.95387 -12.8773 0.842252 0 0 -556.962 PRESSURE: 613900 -12001.1 -249.811 -345.54 -249.811 -11680.6 62.2529 -342.801 33.8559 -13395.3 GPRESSURE: 613900 462.012 8.45542 -133.916 -188.68 588.162 137.168 -10.0745 188.173 -1046.77 PRESSAVG: 613900 492.312 -196.202 111.52 -196.202 669.465 21.0757 117.6 -11.9515 -1116.78 GPRESSAVG: 613900 496.609 -186.477 115.958 -197.271 673.37 25.1743 113.722 -15.6417 -1118.24 ENERGY: 613900 6503.7209 12226.6514 5061.2840 243.7701 -113452.8103 1107.8968 3.0436 0.0000 34992.5823 -53313.8612 306.5832 -88306.4435 -53135.0974 308.5850 -12358.9920 1.1350 454564.2695 15.0007 17.2480 SMD 614000 -6.9692 -12.8995 0.72915 0 0 -518.018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 614000 -11363.5 -341.159 149.504 -341.159 -12043.6 -5.96689 151.091 -30.1926 -13305.6 GPRESSURE: 614000 862.053 -368.151 112.964 -231.892 454.374 193.047 86.5743 -13.1337 -1112.61 PRESSAVG: 614000 591.466 -185.253 21.917 -185.253 580.367 7.77733 25.2633 -20.7405 -1160.73 GPRESSAVG: 614000 587.726 -193.062 18.6633 -182.117 574.344 12.6388 26.9022 -27.3747 -1163.63 TIMING: 614000 CPU: 14009.5, 0.0228405/step Wall: 14009.5, 0.0228405/step, 34.1719 hours remaining, 176.097656 MB of memory 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 6323.9890 12135.1100 5025.0296 251.3304 -113620.2707 1173.5557 2.8440 0.0000 35373.3686 -53335.0434 309.9195 -88708.4120 -53140.0012 308.2473 -12237.5765 67.9392 454071.2487 3.6998 -0.5204 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 -7.06351 -12.8021 0.433009 0 0 -415.487 PRESSURE: 614100 -10742.5 -240.203 -177.105 -240.203 -11684.4 242.927 -169.701 212.332 -12461 GPRESSURE: 614100 1249.03 -223.563 -36.3904 -202.442 606.498 17.8209 -84.9791 132.396 -760.215 PRESSAVG: 614100 595.301 -176.953 -66.5953 -176.953 545.626 15.7675 -61.3572 -10.4222 -1142.12 GPRESSAVG: 614100 592.864 -179.204 -63.8731 -179.698 551.848 14.295 -58.9172 -20.1029 -1144.56 ENERGY: 614100 6336.6504 12118.0805 5051.2859 253.8058 -113379.1003 1224.2993 4.3430 0.0000 35153.8423 -53236.7930 307.9961 -88390.6352 -53046.0563 307.7521 -11629.3077 365.1034 454167.3734 -0.3968 0.0501 SMD 614200 -6.71565 -12.7412 0.765699 0 0 -531.41 PRESSURE: 614200 -11354 -134.473 -411.995 -134.473 -11555 54.9932 -400.869 23.4378 -12611.4 GPRESSURE: 614200 891.588 -197.987 -193.444 -45.5856 552.545 66.5151 -200.818 -136.879 -650.449 PRESSAVG: 614200 634.489 -181.661 -8.82175 -181.661 530.522 -32.9251 -0.267517 -61.3419 -1140.93 GPRESSAVG: 614200 641.564 -183.041 -11.2779 -176.295 530.206 -32.9321 3.69916 -48.3544 -1135.61 ENERGY: 614200 6376.9141 12147.8748 5027.4577 245.0374 -113586.4983 1167.8752 4.5311 0.0000 35468.1245 -53148.6835 310.7496 -88616.8081 -52961.8581 308.6643 -11840.1105 264.5613 453579.1402 8.0280 12.0527 SMD 614300 -6.94553 -12.8963 0.685371 0 0 -503.852 PRESSURE: 614300 -12057.1 -127.68 -83.5841 -127.68 -11768.3 -333.812 -69.2717 -355.928 -13273.1 GPRESSURE: 614300 427.661 122.998 -152.385 -129.683 324.949 -250.671 90.153 -279.776 -1374.21 PRESSAVG: 614300 602.358 -124.237 -1.23076 -124.237 433.419 -122.533 11.5829 -149.513 -1078.19 GPRESSAVG: 614300 601.621 -124.604 -2.39549 -138.693 438.139 -127.003 11.1759 -153.982 -1070.21 ENERGY: 614300 6442.3790 12205.9448 5020.8244 256.4068 -113210.2497 944.6838 3.9529 0.0000 35237.9713 -53098.0868 308.7332 -88336.0581 -52910.7572 309.3227 -12366.1992 -207.2005 454334.4069 -14.1369 -10.1499 SMD 614400 -7.12977 -13.1007 0.797038 0 0 -542.992 PRESSURE: 614400 -11816.3 -123.651 180.513 -123.651 -11856.1 -543.529 195.414 -571.01 -13474.1 GPRESSURE: 614400 508.465 -217.19 15.5012 -133.164 469.853 -319.842 64.7172 -284.391 -1375.41 PRESSAVG: 614400 624.941 -126.551 90.5179 -126.551 490.3 -36.8388 109.442 -63.289 -1128.22 GPRESSAVG: 614400 634.284 -120.146 92.8469 -118.499 485.411 -41.4425 100.614 -42.111 -1137.6 ENERGY: 614400 6454.6286 12165.9283 5040.1428 240.4077 -113359.5309 1122.7146 5.2240 0.0000 35230.3463 -53100.1385 308.6664 -88330.4848 -52915.3837 308.7956 -12382.2006 -132.3649 454088.8921 -4.3278 -5.9694 SMD 614500 -6.89631 -13.0616 1.04509 0 0 -629.511 PRESSURE: 614500 -11004.7 -12.1593 -29.8075 -12.1593 -11818 -90.441 -7.85559 -124.534 -12671.7 GPRESSURE: 614500 1123.51 125.449 29.7083 -148.398 746.508 139.982 320.245 -202.805 -705.379 PRESSAVG: 614500 507.27 -127.933 135.451 -127.933 559.996 -89.9341 155.067 -120.275 -1074.91 GPRESSAVG: 614500 499.387 -131.131 125.693 -139.415 557.132 -73.13 166.675 -135.442 -1070.64 ENERGY: 614500 6384.1533 12234.1581 5022.9422 257.8283 -113624.2174 1322.6674 4.9571 0.0000 35288.7061 -53108.8049 309.1777 -88397.5110 -52914.7765 309.0611 -11831.4832 388.2126 454198.0373 -2.5485 -4.7058 SMD 614600 -7.16449 -12.9813 0.922814 0 0 -587.38 PRESSURE: 614600 -11843.4 -333.952 -74.1385 -333.952 -11761.4 2.38001 -59.5979 -18.8706 -13233.1 GPRESSURE: 614600 361.025 -103.808 103.056 11.1663 598.348 285.395 128.648 -10.2034 -1082.56 PRESSAVG: 614600 554.249 -167.982 108.194 -167.982 479.639 70.5487 123.811 44.8651 -1044.12 GPRESSAVG: 614600 556.651 -169.078 123.048 -152.478 478.584 62.5704 112.607 38.8945 -1040.22 ENERGY: 614600 6530.9305 12218.4528 5019.3214 252.2961 -113593.8831 1407.6213 5.3769 0.0000 35171.8268 -52988.0572 308.1537 -88159.8841 -52803.0820 308.9849 -12279.3276 -41.0623 454991.8286 -3.4116 -1.6600 SMD 614700 -7.00451 -12.9429 1.11969 0 0 -656.121 PRESSURE: 614700 -11415.4 -67.4271 158.6 -67.4271 -11384.7 238.873 165.423 227.568 -12690.4 GPRESSURE: 614700 955.503 -40.5195 146.146 195.14 1125.63 191.61 91.2803 114.187 -649.774 PRESSAVG: 614700 446.61 -147.19 9.66054 -147.19 608.197 -54.7871 21.7991 -69.2961 -1073.93 GPRESSAVG: 614700 447.873 -135.943 16.3213 -152.228 614.257 -51.4994 25.6154 -59.1653 -1076.58 ENERGY: 614700 6442.6276 12284.0422 4992.7236 245.7477 -113615.7208 1467.1630 2.2344 0.0000 35140.8489 -53040.3334 307.8823 -88181.1823 -52857.5438 309.3633 -11830.1551 477.1206 453941.2169 -6.3743 -4.8154 SMD 614800 -6.81858 -12.7719 1.14021 0 0 -663.598 PRESSURE: 614800 -11630.3 -348.203 -65.5186 -348.203 -11432 204.62 -57.6445 186.655 -12997.3 GPRESSURE: 614800 826.872 -352.977 -5.28169 -484.576 1017.36 98.5784 1.53534 -59.8892 -1002.45 PRESSAVG: 614800 607.949 -116.658 91.0893 -116.658 643.259 30.7453 99.3913 18.735 -1246.03 GPRESSAVG: 614800 613.881 -130.538 74.8417 -116.307 635.588 25.0428 97.7743 19.7066 -1245.89 ENERGY: 614800 6354.7985 12203.1781 5082.8716 254.2507 -113505.2916 1392.7830 2.3525 0.0000 35157.2872 -53057.7701 308.0263 -88215.0573 -52877.2803 309.3385 -12019.8644 280.5939 454043.9463 1.7276 1.1921 SMD 614900 -6.93653 -12.6695 0.876806 0 0 -572.44 PRESSURE: 614900 -12139.5 89.7396 -208.433 89.7396 -11555 -64.3877 -201.22 -77.6036 -13403 GPRESSURE: 614900 375.007 45.0211 -35.0681 -11.0546 848.36 81.562 65.259 -118.686 -1152.78 PRESSAVG: 614900 509.283 -97.4614 -51.9168 -97.4614 650.386 9.23183 -44.8142 -9.13862 -1240.4 GPRESSAVG: 614900 511.332 -87.9364 -47.9689 -105.379 644.684 9.59968 -47.0564 -6.44935 -1245.95 ENERGY: 614900 6338.7935 12319.9487 5046.0452 254.4963 -113214.6181 1105.7977 2.0136 0.0000 35140.0443 -53007.4788 307.8752 -88147.5231 -52815.7336 308.8634 -12365.8462 23.5278 454927.5251 -26.9090 -29.9785 SMD 615000 -6.62479 -12.5165 0.864258 0 0 -568.428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 615000 -11941.5 171.466 -343.238 171.466 -11436.4 201.314 -342.234 176.158 -13323.1 GPRESSURE: 615000 484.37 81.4485 -132.116 162.766 618.626 389.57 -230.185 293.426 -1011.33 PRESSAVG: 615000 479.885 -100.1 22.6993 -100.1 675.384 81.8768 26.0253 61.3523 -1080.62 GPRESSAVG: 615000 466.2 -105.44 20.9188 -86.8502 668.906 81.62 35.027 58.5036 -1079.25 TIMING: 615000 CPU: 14032.4, 0.0228447/step Wall: 14032.4, 0.0228447/step, 34.1718 hours remaining, 176.097656 MB of memory 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 6425.1705 12225.9596 5077.4175 263.2585 -113246.2303 1151.3161 3.0518 0.0000 35108.1942 -52991.8622 307.5962 -88100.0564 -52807.1984 309.2277 -12233.6641 30.5562 454821.2472 24.8827 18.6179 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 -6.79778 -12.5229 0.934647 0 0 -593.228 PRESSURE: 615100 -11776.6 -394.039 -438.217 -394.039 -10685.1 9.92031 -440.463 -2.17918 -13354.5 GPRESSURE: 615100 429.304 -105.46 -216.067 -107.865 943.198 9.8197 -297.09 -20.7029 -1112.61 PRESSAVG: 615100 426.675 -66.7839 -18.3167 -66.7839 663.053 -14.0069 -16.5327 -33.2612 -1108.14 GPRESSAVG: 615100 423.349 -57.1583 -17.9653 -63.9342 670.64 -10.2805 -26.9765 -32.774 -1113.28 ENERGY: 615100 6356.6952 12210.5587 5081.9500 268.9214 -113248.9364 1158.4264 2.2201 0.0000 35210.2768 -52959.8878 308.4905 -88170.1646 -52775.3912 310.0384 -11938.7652 86.6316 454109.1509 -6.1365 -6.4308 SMD 615200 -6.7576 -12.7416 0.774377 0 0 -537.898 PRESSURE: 615200 -11160.7 -184.736 -212.105 -184.736 -11015.1 -2.5577 -209.535 -0.927027 -13141.3 GPRESSURE: 615200 948.266 -38.7939 -65.3707 -10.5698 891.911 71.8793 1.79255 130.313 -606.445 PRESSAVG: 615200 547.852 -97.4085 -123.012 -97.4085 608.359 10.0742 -121.597 3.66841 -1154.53 GPRESSAVG: 615200 552.721 -91.8446 -122.589 -97.8635 608.927 18.0907 -113.321 1.59092 -1145.84 ENERGY: 615200 6372.0888 12187.7263 5007.8078 265.6925 -113260.3668 1100.5907 2.8174 0.0000 35358.8612 -52964.7820 309.7924 -88323.6432 -52770.4992 309.2875 -11772.3879 411.2439 454417.3849 0.5590 5.2695 SMD 615300 -7.00585 -12.5485 0.688411 0 0 -508.382 PRESSURE: 615300 -11613.7 -308.057 172.756 -308.057 -11242.7 -1.58761 177.574 -5.4618 -13699.5 GPRESSURE: 615300 533.801 -17.174 130.251 -37.5537 641.129 58.7749 92.0871 -7.33155 -1330.43 PRESSAVG: 615300 509.796 29.6771 12.894 29.6771 592.201 136.245 16.6969 136.957 -1064.55 GPRESSAVG: 615300 512.519 24.3214 15.9225 15.1372 603.055 130.508 2.99671 116.299 -1071.51 ENERGY: 615300 6442.5422 12289.5510 5013.5595 253.2611 -113367.1584 1189.1037 3.9388 0.0000 35261.5612 -52913.6409 308.9399 -88175.2021 -52731.7838 309.4929 -12185.2631 -51.8347 454711.7458 12.4805 14.6890 SMD 615400 -6.89686 -12.5189 0.500898 0 0 -443.588 PRESSURE: 615400 -11722.8 -280.398 349.233 -280.398 -11590.8 146.284 341.952 131.823 -13122.2 GPRESSURE: 615400 282.679 -281.103 273.177 -202.262 526.688 245.118 77.0355 292.382 -1063.15 PRESSAVG: 615400 591.899 -104.523 120.326 -104.523 565.911 3.19644 120.005 -4.87928 -1137.93 GPRESSAVG: 615400 585.314 -103.67 109.741 -100.74 565.313 -5.16124 130.437 8.69714 -1133.32 ENERGY: 615400 6387.3391 12266.1014 5110.0787 261.9268 -113259.0273 989.6788 2.9791 0.0000 35245.4964 -52995.4271 308.7991 -88240.9234 -52809.0199 309.1271 -12145.2629 -84.5949 455519.2375 6.6266 5.7691 SMD 615500 -7.01015 -12.5791 0.604453 0 0 -479.91 PRESSURE: 615500 -12204.8 162.339 376.382 162.339 -11793.7 -1.02932 368.004 -24.7326 -12826.8 GPRESSURE: 615500 260.065 -116.815 295.054 146.018 586.705 174.486 201.798 51.465 -1233.13 PRESSAVG: 615500 556.2 -96.3402 141.124 -96.3402 578.557 113.704 131.883 93.3755 -1163.71 GPRESSAVG: 615500 559.725 -104.795 151.808 -90.0507 579.168 123.358 128.545 95.4951 -1165.16 ENERGY: 615500 6417.9076 12193.9172 5028.9152 259.8825 -113614.0563 1512.3494 2.6055 0.0000 35177.8438 -53020.6352 308.2064 -88198.4790 -52837.6492 309.5823 -12275.0928 -128.7882 455738.5684 -9.6500 -8.7550 SMD 615600 -6.79874 -12.7775 0.521985 0 0 -451.608 PRESSURE: 615600 -12037 -362.919 464.767 -362.919 -11849.3 177.608 456.909 157.157 -13715 GPRESSURE: 615600 204.009 -325.419 286.773 -304.899 419.927 157.64 131.659 92.222 -1825.33 PRESSAVG: 615600 615.093 -60.8339 168.411 -60.8339 643.856 84.166 161.06 61.8545 -1274.44 GPRESSAVG: 615600 614.905 -53.9457 170.992 -72.9962 640.236 83.8034 163.192 60.453 -1277.53 ENERGY: 615600 6450.3989 12159.3765 5074.2265 235.6718 -113156.6249 1059.2485 1.6064 0.0000 35124.3686 -53051.7278 307.7379 -88176.0964 -52871.5299 308.8610 -12533.7872 -400.4636 457590.2167 -5.1642 -7.4615 SMD 615700 -7.05495 -12.7605 0.959482 0 0 -603.94 PRESSURE: 615700 -11866.7 -152.095 372.425 -152.095 -11832.8 -33.3758 366.94 -58.5495 -13253.9 GPRESSURE: 615700 357.167 -110.814 89.5503 -187.795 484.482 -37.1794 -5.97971 75.3212 -1322.84 PRESSAVG: 615700 567.941 -152.137 161.815 -152.137 674.263 30.9862 153.547 10.9075 -1209.98 GPRESSAVG: 615700 565.436 -154.934 155.097 -134.652 667.78 17.8097 147.006 16.7911 -1205.28 ENERGY: 615700 6409.7745 12073.0637 5052.0545 230.5451 -113493.2616 1469.2709 3.7010 0.0000 35253.5725 -53001.2792 308.8699 -88254.8517 -52812.5346 309.1780 -12317.7900 -160.3966 457507.2140 10.7408 9.3118 SMD 615800 -6.82125 -12.992 1.15652 0 0 -672.737 PRESSURE: 615800 -11868.3 380.41 215.207 380.41 -11881.8 -157.629 215.848 -195.035 -13522.9 GPRESSURE: 615800 275.945 114.733 194.126 296.347 539.614 15.3514 344.775 -205.287 -1384.71 PRESSAVG: 615800 635.714 -37.7759 177.971 -37.7759 602.446 92.7519 172.276 61.8984 -1224.09 GPRESSAVG: 615800 631.977 -36.1001 182.512 -37.3179 603.605 107.613 182.574 50.0985 -1223.84 ENERGY: 615800 6465.4389 12122.6348 5060.3462 247.2085 -113358.7580 1236.2855 4.9013 0.0000 35230.9059 -52991.0369 308.6713 -88221.9428 -52803.2883 309.9780 -12424.3319 -189.7183 456813.7390 4.6896 3.9126 SMD 615900 -6.98058 -12.937 1.28161 0 0 -716.54 PRESSURE: 615900 -11914.5 -206.393 396.923 -206.393 -11518.9 231.791 400.783 200.616 -13552.2 GPRESSURE: 615900 299.957 -234.463 360.687 -215.728 747.83 60.5046 260.658 155.303 -1470.01 PRESSAVG: 615900 479.556 -114.904 145.285 -114.904 827.483 14.9752 146.89 -15.366 -1312.22 GPRESSAVG: 615900 488.149 -126.292 142.821 -115.984 828.927 5.60551 138.166 -14.568 -1319.04 ENERGY: 615900 6408.9667 12189.4731 5047.7225 255.7261 -113699.0628 1635.0471 4.3471 0.0000 35160.7220 -52997.0582 308.0564 -88157.7803 -52814.0974 309.3987 -12328.5338 -140.7416 456649.3751 -1.7274 -0.6533 SMD 616000 -7.48938 -12.9848 0.88742 0 0 -579.948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 616000 -11413.5 210.993 -6.43461 210.993 -11274.9 498.749 -1.30151 478.759 -13176 GPRESSURE: 616000 782.118 -32.0183 83.2614 133.662 883.178 387.755 -40.4553 333.265 -1020.68 PRESSAVG: 616000 532.241 -64.1859 83.4595 -64.1859 729.242 87.6905 92.4494 59.8758 -1271.39 GPRESSAVG: 616000 520.443 -54.7517 84.5699 -60.5371 721.846 74.7967 97.0534 73.4238 -1257.12 TIMING: 616000 CPU: 14055.4, 0.0230464/step Wall: 14055.4, 0.0230465/step, 34.4672 hours remaining, 176.097656 MB of memory 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 6346.6210 12186.2363 5014.9698 252.1767 -113558.5624 1478.4844 3.6638 0.0000 35327.9611 -52948.4492 309.5216 -88276.4103 -52766.1297 309.7662 -11954.7740 214.8727 456132.7504 -3.3032 -4.9442 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 -7.34737 -12.8249 1.04086 0 0 -633.599 PRESSURE: 616100 -11377.7 -23.3229 -104.015 -23.3229 -11545.3 460.008 -102.059 442.302 -13268.6 GPRESSURE: 616100 878.808 95.9426 -95.7847 -7.45406 703.214 239.616 20.4687 197.386 -1054.6 PRESSAVG: 616100 527.045 -106.468 13.8325 -106.468 652.032 49.9564 20.9002 31.1106 -1210.5 GPRESSAVG: 616100 540.68 -95.2987 18.4619 -117.591 656.101 63.1745 20.9283 25.2907 -1216.35 ENERGY: 616100 6466.7257 12224.5328 5002.6340 250.9679 -113289.4380 1263.2530 5.5334 0.0000 35143.0431 -52932.7482 307.9015 -88075.7912 -52753.3669 309.7168 -12063.8671 175.8062 456641.1819 -10.4755 -6.5237 SMD 616200 -7.16844 -13.0573 0.785067 0 0 -545.086 PRESSURE: 616200 -11175.5 -392.763 -267.636 -392.763 -11201.7 600.072 -268.344 590.576 -13032.1 GPRESSURE: 616200 1055.68 9.22486 -72.4354 -152.981 1006.3 296.089 18.7094 292.841 -1022.35 PRESSAVG: 616200 645.537 -125.534 -35.1157 -125.534 659.769 125.065 -34.3352 113.07 -1277.74 GPRESSAVG: 616200 642.121 -132.269 -47.2937 -124.216 664.92 122.724 -30.3683 115.578 -1282.46 ENERGY: 616200 6361.2033 12262.3342 5038.2188 250.3760 -113293.0118 1328.2007 4.2163 0.0000 35098.3280 -52950.1346 307.5097 -88048.4625 -52764.9958 309.1870 -11803.1276 346.5443 456998.9752 9.1893 8.1924 LDB: ============= START OF LOAD BALANCING ============== 14068.7 LDB: ============== END OF LOAD BALANCING =============== 14068.7 SMD 616300 -7.11424 -13.0865 0.594494 0 0 -479.229 PRESSURE: 616300 -11911.7 -247.887 -619.885 -247.887 -11793.5 248.173 -614.993 237.875 -13672.7 GPRESSURE: 616300 424.416 -49.0925 -338.457 -13.4732 520.383 174.171 -288.881 115.226 -1487.07 PRESSAVG: 616300 591.084 -128.379 -65.7983 -128.379 625.884 229.822 -63.7461 222.598 -1234.86 GPRESSAVG: 616300 588.233 -133.571 -62.7694 -126.015 630.893 223.988 -64.1444 226.486 -1237.86 ENERGY: 616300 6391.7053 12136.8651 5003.5852 236.9270 -113242.0334 1160.3691 3.7498 0.0000 35316.6119 -52992.2199 309.4222 -88308.8318 -52803.4873 309.5740 -12459.2974 -180.7578 456640.6938 -5.9653 -6.2450 LDB: ============= START OF LOAD BALANCING ============== 14071 LDB: TIME 14071 LOAD: AVG 1.56337 MAX 1.60773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28377 LDB: TIME 14071 LOAD: AVG 1.56337 MAX 1.60773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28377 LDB: ============== END OF LOAD BALANCING =============== 14071 SMD 616400 -6.92018 -13.044 0.424915 0 0 -420.666 PRESSURE: 616400 -11805 -442.697 -433.469 -442.697 -11592.2 -1.09798 -424.36 -15.6919 -13214.5 GPRESSURE: 616400 464.605 -139.559 -131.232 -149.68 392.433 18.4178 32.025 -48.2514 -1168.78 PRESSAVG: 616400 523.17 -73.4267 -231.974 -73.4267 697.531 149.777 -222.963 133.412 -1213.67 GPRESSAVG: 616400 528.488 -61.3259 -221.671 -73.8795 687.434 154.16 -223.332 126.954 -1210.55 ENERGY: 616400 6426.6312 12187.6692 5021.4353 243.2439 -113526.2324 1183.2844 2.9915 0.0000 35541.3233 -52919.6536 311.3910 -88460.9769 -52736.5734 309.7057 -12203.9183 -103.9127 456573.5361 2.3430 1.7909 SMD 616500 -6.92255 -12.7649 0.412919 0 0 -416.846 PRESSURE: 616500 -11253.3 -387.74 -372.493 -387.74 -11535 -101.704 -371.459 -110.11 -12789.2 GPRESSURE: 616500 896.781 74.9317 -159.731 -169.778 821.643 10.6873 -58.5107 -16.8246 -498.985 PRESSAVG: 616500 597.733 -110.203 -129.805 -110.203 686.509 184.414 -126.143 173.851 -1155.78 GPRESSAVG: 616500 597.296 -124.713 -134.679 -102.024 693.11 182.576 -132.896 174.31 -1157.21 ENERGY: 616500 6429.2809 12059.7572 5055.0797 227.4181 -113392.4074 1287.8761 2.8735 0.0000 35451.4098 -52878.7122 310.6032 -88330.1220 -52697.4311 310.5250 -11859.1580 406.4796 455117.3050 42.8204 44.3995 SMD 616600 -6.9947 -12.5061 0.622599 0 0 -490.035 PRESSURE: 616600 -11899.6 -277.989 -307.705 -277.989 -12081.6 471.437 -315.655 464.447 -13408 GPRESSURE: 616600 247.533 -128.927 -93.7247 -142.992 236.599 310.678 -194.749 368.24 -1548.24 PRESSAVG: 616600 650.84 -137.165 -65.8233 -137.165 617.797 42.5182 -69.6139 38.131 -1277.23 GPRESSAVG: 616600 644.559 -136.397 -74.0722 -141.413 618.004 42.5745 -71.4496 35.3751 -1270.21 ENERGY: 616600 6362.8487 12198.1921 5031.1713 247.8086 -113173.7988 1104.0301 1.5459 0.0000 35379.0876 -52849.1145 309.9696 -88228.2021 -52660.7215 309.7098 -12463.0641 -354.7040 457123.0409 -2.8632 -2.5494 SMD 616700 -7.39613 -12.507 0.370885 0 0 -402.938 PRESSURE: 616700 -11079.4 32.9449 26.6682 32.9449 -11401.7 195.853 19.0072 188.9 -13361.6 GPRESSURE: 616700 1176.76 25.9253 -19.7209 11.3863 890.826 71.9099 -56.6793 -21.3424 -1282.69 PRESSAVG: 616700 577.971 -95.6999 -61.82 -95.6999 613.849 33.0897 -70.8899 23.415 -1178.21 GPRESSAVG: 616700 586.025 -109.276 -49.4166 -98.3096 621.531 34.8375 -62.8369 23.9403 -1182.22 ENERGY: 616700 6266.2787 12091.2493 5114.9418 229.5708 -113534.8696 1503.3430 2.4644 0.0000 35405.7002 -52921.3214 310.2027 -88327.0217 -52725.2244 310.0636 -11947.5467 261.6325 456152.3641 4.5373 8.4452 SMD 616800 -6.82466 -12.5401 0.425593 0 0 -422.291 PRESSURE: 616800 -11499.9 -22.7736 152.883 -22.7736 -11331.9 275.144 149.893 268.385 -13801.9 GPRESSURE: 616800 785.54 -13.5471 -129.186 119.866 1019.37 128.559 5.04161 250.943 -1629.99 PRESSAVG: 616800 649.937 -140.383 -80.3975 -140.383 696.182 120.498 -85.3541 111.758 -1410.44 GPRESSAVG: 616800 643.577 -135.77 -86.9483 -150.971 687.804 123.739 -95.2061 111.432 -1404.56 ENERGY: 616800 6311.1938 12209.1642 5097.3483 262.5487 -113233.1063 1270.3524 2.2360 0.0000 35120.2586 -52960.0042 307.7019 -88080.2628 -52775.6521 309.2021 -12211.2181 58.3054 456061.3471 -21.4409 -24.3938 SMD 616900 -6.85899 -12.79 0.355972 0 0 -398.452 PRESSURE: 616900 -11988.1 -1.99755 4.91918 -1.99755 -11948.4 89.746 6.31409 93.0669 -14389.4 GPRESSURE: 616900 280.678 56.115 218.471 137.34 393.022 98.2383 126.794 65.6231 -2028.12 PRESSAVG: 616900 495.748 -35.6657 -41.8854 -35.6657 833.34 98.2297 -43.8733 97.4697 -1303.7 GPRESSAVG: 616900 502.497 -32.2759 -38.8275 -28.8319 833.412 102.266 -36.0777 102.208 -1307 ENERGY: 616900 6406.9268 12094.1181 5068.2515 252.1568 -113139.0134 1159.6000 2.2996 0.0000 35248.7303 -52906.9303 308.8275 -88155.6606 -52719.0417 309.0526 -12775.3168 -451.4749 456122.6060 8.4627 9.6378 SMD 617000 -6.6958 -12.6712 0.676841 0 0 -510.268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 617000 -11559.6 -135.474 -159.155 -135.474 -11430.5 91.1615 -145.484 87.6928 -13687.9 GPRESSURE: 617000 445.151 108.033 -162.195 -90.0575 671.171 73.7692 -72.3323 221.634 -1462.71 PRESSAVG: 617000 571.707 -50.7292 -39.589 -50.7292 676.506 1.03022 -33.0041 2.81515 -1254.64 GPRESSAVG: 617000 568.674 -34.8341 -39.8719 -60.7142 670.207 -6.03643 -36.9837 0.062105 -1256.76 TIMING: 617000 CPU: 14078.3, 0.0229262/step Wall: 14078.3, 0.0229262/step, 34.281 hours remaining, 176.097656 MB of memory 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 6317.9246 12070.9068 5018.0776 238.3313 -113137.7682 1106.0464 2.5706 0.0000 35501.9099 -52882.0012 311.0457 -88383.9111 -52690.9573 310.2233 -12226.0003 -115.4632 456352.3698 -2.1435 -5.9602 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 -6.81242 -12.9437 0.510259 0 0 -452.746 PRESSURE: 617100 -11672.6 455.702 96.5529 455.702 -11548.5 132.791 107.764 111.182 -13534.9 GPRESSURE: 617100 693.666 139.293 252.596 276.233 454.043 181.033 48.4401 45.5376 -1102.83 PRESSAVG: 617100 562.912 30.6971 -107.504 30.6971 672.167 31.9227 -99.1416 23.9276 -1200.5 GPRESSAVG: 617100 564.521 15.4293 -99.8495 39.2267 684.362 25.492 -101.04 28.1984 -1209.09 ENERGY: 617100 6424.4170 12245.1411 5039.2753 232.1614 -113213.6122 1326.1981 2.6325 0.0000 35102.4685 -52841.3184 307.5460 -87943.7869 -52663.3928 310.4094 -12252.0226 14.9613 456006.3311 11.5248 13.2634 SMD 617200 -7.16593 -12.8819 0.526213 0 0 -458.635 PRESSURE: 617200 -11268.3 93.3145 -50.6951 93.3145 -11683.5 -16.3011 -51.8969 -28.0982 -13653.4 GPRESSURE: 617200 875.081 17.9192 -41.6569 -33.2407 532.19 212.753 -38.3098 93.7712 -1350.44 PRESSAVG: 617200 612.458 -27.2784 5.46684 -27.2784 632.77 65.743 7.66164 48.0651 -1253.96 GPRESSAVG: 617200 608.954 -21.5225 -0.711795 -25.0695 632.466 78.2332 12.7567 48.433 -1248.97 ENERGY: 617200 6399.0247 12276.3455 5052.6569 231.2449 -113322.9886 1174.6224 2.5109 0.0000 35292.0765 -52894.5068 309.2072 -88186.5833 -52713.3876 309.8293 -12201.7584 18.9450 454832.8476 -2.9118 -2.5159 SMD 617300 -6.93832 -12.8371 0.796602 0 0 -552.914 PRESSURE: 617300 -11889.2 -8.56396 -325.717 -8.56396 -11697.3 383.828 -321.558 361.641 -13560.7 GPRESSURE: 617300 69.3356 76.5535 -117.782 19.6903 586.549 100.175 -129.94 225.951 -1528.04 PRESSAVG: 617300 515.383 5.51413 -131.55 5.51413 744.097 37.6094 -130.165 19.641 -1259.21 GPRESSAVG: 617300 511.067 16.1335 -128.564 9.61302 741.655 25.4673 -131.743 25.0092 -1256.65 ENERGY: 617300 6407.7249 12189.1672 5087.5905 248.0723 -113296.6030 1043.7253 2.9848 0.0000 35401.0565 -52916.2815 310.1620 -88317.3380 -52731.1321 309.7497 -12382.4128 -290.7177 454554.0467 0.0904 -1.3104 SMD 617400 -7.07973 -13.0262 0.947796 0 0 -605.786 PRESSURE: 617400 -11972.7 -330.589 -173.072 -330.589 -11793.1 199.074 -170.924 180.172 -13264.9 GPRESSURE: 617400 191.629 -143.024 -86.6911 -256.871 433.436 201.574 3.82452 118.372 -1099.52 PRESSAVG: 617400 591.49 -88.5166 -86.5512 -88.5166 736.143 121.531 -85.2153 104.066 -1291.78 GPRESSAVG: 617400 594.515 -97.2061 -89.2714 -82.4919 734.248 135.905 -75.4777 89.9137 -1292.17 ENERGY: 617400 6333.0739 12258.3441 5032.6737 242.4840 -113293.4200 1105.2172 2.2626 0.0000 35289.7263 -53029.6383 309.1866 -88319.3645 -52844.0507 309.9678 -12343.6014 -158.1521 455591.1368 11.9516 12.1982 SMD 617500 -7.42814 -12.9744 0.880268 0 0 -582.675 PRESSURE: 617500 -10697.2 -319.305 -27.1934 -319.305 -11118.3 311.133 -22.2918 282.109 -13659.8 GPRESSURE: 617500 995.829 -127.18 146.997 -290.204 1053.13 210.502 140.675 154.083 -1397.1 PRESSAVG: 617500 626.078 -73.967 -28.758 -73.967 656.455 26.6492 -26.9864 0.842681 -1241.26 GPRESSAVG: 617500 624.54 -72.7394 -34.3782 -80.6643 657.599 22.0841 -34.9107 0.584975 -1229.63 ENERGY: 617500 6358.6240 12241.8418 5013.9785 232.9369 -113574.0933 1346.6063 3.7106 0.0000 35371.5222 -53004.8731 309.9033 -88376.3953 -52825.2518 309.6720 -11825.0967 217.2878 454501.4435 13.7592 17.5035 SMD 617600 -7.33044 -12.8684 0.811112 0 0 -558.998 PRESSURE: 617600 -11139.9 -156.4 -437.386 -156.4 -11486.2 360.622 -433.231 335.711 -13438.7 GPRESSURE: 617600 573.998 -111.103 -312.121 -162.202 612.875 374.278 -209.472 206.043 -1244.91 PRESSAVG: 617600 615.056 -59.1965 -90.8364 -59.1965 730.574 81.594 -87.9522 50.8096 -1295.5 GPRESSAVG: 617600 617.401 -71.283 -82.1441 -63.0151 722.732 77.3693 -95.8446 61.4444 -1303.34 ENERGY: 617600 6373.4613 12356.0972 5050.2614 244.5299 -113261.6060 1025.4442 5.1829 0.0000 35030.8163 -53175.8127 306.9182 -88206.6290 -52988.1672 309.4480 -12021.5981 -19.3460 454712.0283 16.7092 12.2633 SMD 617700 -7.44586 -13.0433 1.12022 0 0 -666.728 PRESSURE: 617700 -11341.8 25.6092 -371.617 25.6092 -11319.2 3.13393 -363.215 -12.9729 -13352.6 GPRESSURE: 617700 619.655 12.1383 -73.698 139.383 1151.51 -5.31562 -63.7081 -53.1802 -948.862 PRESSAVG: 617700 660.666 -111.292 -163.134 -111.292 597.269 107.059 -153.811 86.5713 -1280.94 GPRESSAVG: 617700 667.931 -96.6065 -167.277 -112.97 607.372 105.702 -151.09 84.3258 -1282.04 ENERGY: 617700 6363.3437 12172.1461 4962.9908 249.5277 -113310.2076 1152.3969 4.1644 0.0000 35248.6267 -53157.0111 308.8265 -88405.6378 -52967.0096 308.4179 -12004.5282 274.1014 455009.8756 -7.6684 -2.2456 SMD 617800 -7.53032 -12.9841 1.14048 0 0 -674.112 PRESSURE: 617800 -11080.8 -102.602 -289.218 -102.602 -12083 100.369 -284.816 82.8132 -13503.2 GPRESSURE: 617800 1003.97 -169.032 -137.146 -232.519 475.123 -125.901 -18.0982 107.965 -1221.72 PRESSAVG: 617800 586.15 -34.1409 -77.4946 -34.1409 609.903 36.1945 -73.0528 18.5876 -1198.9 GPRESSAVG: 617800 584.183 -44.1354 -76.9928 -33.401 603.056 32.9673 -73.4216 12.7321 -1202.85 ENERGY: 617800 6375.4530 12308.1351 5075.6118 252.2781 -113429.1600 1248.1255 4.1772 0.0000 35119.6813 -53045.6980 307.6968 -88165.3793 -52858.9309 308.6394 -12222.3396 85.7901 455408.6017 -0.9508 -5.2024 SMD 617900 -7.02904 -12.9713 0.799704 0 0 -556.076 PRESSURE: 617900 -12481.4 -152.169 -305.086 -152.169 -12095 -0.543478 -289.938 -40.8792 -13783.9 GPRESSURE: 617900 298.039 -252.194 -223.92 -206.48 505.357 -33.8285 -132.623 -178.261 -1519.52 PRESSAVG: 617900 693.711 -169.096 -74.3299 -169.096 532.609 -37.9522 -67.812 -65.0173 -1189.34 GPRESSAVG: 617900 688.641 -165.397 -70.5265 -168.42 532.26 -27.0686 -67.3318 -57.9315 -1187.03 ENERGY: 617900 6352.0779 12153.4816 5026.4061 230.0742 -113348.9336 977.3190 4.8922 0.0000 35466.8555 -53137.8271 310.7385 -88604.6826 -52948.0238 308.9404 -12786.7600 -238.7075 455931.3818 12.3267 11.2901 SMD 618000 -7.10305 -12.8585 0.611725 0 0 -491.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 618000 -11578.8 -82.6089 -77.0998 -82.6089 -11805 60.332 -67.1834 30.785 -13710.9 GPRESSURE: 618000 488.409 -44.0988 16.8778 12.6089 355.723 109.856 -99.0619 1.66781 -1440.78 PRESSAVG: 618000 653.28 -83.5428 -27.9181 -83.5428 671.059 81.0559 -16.2505 43.7793 -1248.3 GPRESSAVG: 618000 652.772 -79.5121 -39.3453 -80.9482 664.725 75.6283 -8.99338 33.7904 -1243.07 TIMING: 618000 CPU: 14101.2, 0.0228816/step Wall: 14101.2, 0.0228816/step, 34.208 hours remaining, 176.097656 MB of memory 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 6343.2249 12242.5365 5009.0689 245.3789 -113405.6342 1314.7390 4.5502 0.0000 35107.4045 -53138.7312 307.5892 -88246.1357 -52953.7874 308.0690 -12364.9062 -198.8828 455413.4433 25.3460 24.8105 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 -7.11148 -12.8856 0.636159 0 0 -499.957 PRESSURE: 618100 -11917.6 144.845 -274.371 144.845 -11887.2 211.846 -270.342 193.36 -13495.1 GPRESSURE: 618100 270.288 41.1781 -205.806 61.2661 164.626 256.444 -155.931 153.762 -1585.95 PRESSAVG: 618100 624.364 -73.3124 1.43013 -73.3124 572.646 98.0273 11.2324 72.0607 -1197.99 GPRESSAVG: 618100 616.107 -69.2222 10.6179 -68.6119 578.314 91.7444 23.4604 68.4409 -1197.28 ENERGY: 618100 6346.8121 12218.7633 4982.3223 245.4897 -113082.6951 950.6959 2.7710 0.0000 35244.7734 -53091.0673 308.7928 -88335.8407 -52902.2283 309.2074 -12433.2970 -383.6787 455822.0030 -0.3267 -0.9523 SMD 618200 -6.87356 -12.6901 0.384179 0 0 -412.767 PRESSURE: 618200 -11198 128.142 -173.623 128.142 -11403 176.385 -165.323 159.902 -12804.2 GPRESSURE: 618200 1177.7 -238.605 -103.04 -90.7177 806.211 180.685 -108.43 69.8015 -782.306 PRESSAVG: 618200 553.602 -28.927 -16.0589 -28.927 564.165 119.559 -10.6548 100.872 -1166.37 GPRESSAVG: 618200 556.81 -34.6809 -16.9336 -45.1358 568.984 128.74 -13.9664 96.6095 -1178.73 ENERGY: 618200 6382.9264 12181.9517 4987.6564 235.4969 -113416.3762 1121.1103 2.4975 0.0000 35330.9427 -53173.7944 309.5477 -88504.7370 -52983.4918 309.2802 -11801.7588 400.5335 454727.6601 -16.2022 -17.6445 SMD 618300 -7.10383 -12.5747 0.923699 0 0 -600.542 PRESSURE: 618300 -12191.1 91.2266 10.9244 91.2266 -12059.6 163.657 12.2645 148.706 -13302.4 GPRESSURE: 618300 254.418 197.806 97.9278 212.62 192.812 85.7621 197.44 -36.9809 -1512.25 PRESSAVG: 618300 572.338 9.58422 -72.3519 9.58422 590.501 57.7061 -68.44 42.2995 -1096.78 GPRESSAVG: 618300 576.009 0.136626 -73.3235 15.9084 592.519 47.7526 -78.766 54.7861 -1094.05 ENERGY: 618300 6406.6697 12333.6700 4965.5379 234.5959 -113131.4443 1053.9456 3.8701 0.0000 35030.1392 -53103.0159 306.9123 -88133.1551 -52917.9760 308.9899 -12517.7414 -355.0063 456367.7484 22.0181 24.8252 SMD 618400 -7.06147 -12.7526 0.979179 0 0 -620.162 PRESSURE: 618400 -12125.8 -246.054 -142.077 -246.054 -11951.6 284.776 -141.536 264.921 -13284.7 GPRESSURE: 618400 180.66 -275.649 -187.862 -56.7355 342.103 -32.8691 -82.7018 -22.5328 -1302.58 PRESSAVG: 618400 488.597 -50.9705 10.1479 -50.9705 582.981 129.698 17.4649 107.133 -1029.86 GPRESSAVG: 618400 486.343 -44.2435 3.15714 -40.1757 582.902 136.709 20.3567 98.2414 -1026.92 ENERGY: 618400 6380.9609 12106.6128 5020.6107 249.5076 -113130.5588 1044.6476 3.5580 0.0000 35158.7119 -53165.9493 308.0388 -88324.6613 -52991.0138 309.0727 -12454.0055 -259.9398 456895.8650 13.9047 14.1071 SMD 618500 -6.81098 -12.7138 1.1073 0 0 -665.019 PRESSURE: 618500 -12075.7 83.6614 24.6051 83.6614 -11710.5 64.6068 31.7618 38.829 -13327.7 GPRESSURE: 618500 512.217 -149.659 14.0801 142.68 378.507 -115.042 94.7853 13.2149 -930.953 PRESSAVG: 618500 426.586 40.4094 -23.6337 40.4094 650.79 29.2598 -18.7335 7.48366 -1007.68 GPRESSAVG: 618500 429.466 46.0773 -17.6552 30.1598 651.121 24.825 -10.6408 9.4901 -1010.46 ENERGY: 618500 6419.8014 12140.6760 5004.5613 233.9456 -113313.3339 1057.7535 5.5547 0.0000 35224.7632 -53226.2780 308.6175 -88451.0412 -53035.4329 308.4839 -12371.2719 -13.4097 455703.3372 23.2339 23.3773 SMD 618600 -7.1671 -12.8525 0.923595 0 0 -601.548 PRESSURE: 618600 -11341.3 247.769 -311.094 247.769 -11145.8 -17.2837 -313.355 -39.1284 -13403.4 GPRESSURE: 618600 943.04 299.448 -164.354 77.4841 1144.23 55.0947 -190.6 64.0654 -1061.52 PRESSAVG: 618600 486.737 -54.1479 97.6793 -54.1479 699.383 85.9854 99.2518 66.0436 -1188.18 GPRESSAVG: 618600 485.65 -52.995 98.8783 -59.1689 696.504 89.6857 95.8588 81.5688 -1185.51 ENERGY: 618600 6272.1372 12215.6959 5005.2905 249.8878 -113343.8418 1298.3113 5.9496 0.0000 35066.0377 -53230.5317 307.2268 -88296.5694 -53043.4744 307.6870 -11963.4839 341.9152 455487.2675 -0.6871 -1.1172 SMD 618700 -7.11374 -12.6486 0.853664 0 0 -577.601 PRESSURE: 618700 -11510.8 -142.413 -236.673 -142.413 -11270.8 30.4076 -239.719 5.95379 -13613.5 GPRESSURE: 618700 550.574 -117.619 -121.057 -122.083 745.031 73.4769 78.0631 79.5679 -1564.84 PRESSAVG: 618700 498.642 32.3201 83.8066 32.3201 758.458 57.6645 83.2299 32.9628 -1202.64 GPRESSAVG: 618700 495.511 33.7288 79.5922 29.6399 749.877 63.3063 71.9041 20.8629 -1202.05 ENERGY: 618700 6468.1905 12239.2752 4930.7631 256.9807 -113333.5486 1038.5029 7.2105 0.0000 35210.2274 -53182.3982 308.4901 -88392.6256 -53006.2345 308.3504 -12131.6758 -89.7440 455779.9440 18.1544 14.4462 SMD 618800 -7.19656 -12.169 0.866073 0 0 -582.259 PRESSURE: 618800 -11205.5 -283.247 -87.3206 -283.247 -11672 -526.127 -95.9985 -558.412 -13480.2 GPRESSURE: 618800 837.104 -269.993 34.7683 -236.092 554.259 -248.219 116.381 -241.005 -1356.36 PRESSAVG: 618800 579.406 28.308 126.435 28.308 749.649 10.3634 118.827 -19.7634 -1259.72 GPRESSAVG: 618800 584.863 33.8467 122.623 37.8776 749.826 8.85547 117.971 -14.8497 -1262.14 ENERGY: 618800 6352.3418 12216.6182 4989.1266 226.6247 -113567.8198 1298.3643 5.7136 0.0000 35247.6878 -53231.3427 308.8183 -88479.0305 -53044.5921 308.7489 -12119.2279 11.6660 455400.3304 23.1124 24.1811 SMD 618900 -7.44268 -12.237 0.797621 0 0 -558.827 PRESSURE: 618900 -11448.4 -76.9092 295.66 -76.9092 -12053.2 -90.5705 291.78 -127.36 -12814 GPRESSURE: 618900 551.034 -71.5279 196.811 -26.6539 364.549 16.6154 190.084 -104.346 -940.878 PRESSAVG: 618900 602.201 -75.2362 3.49143 -75.2362 640.118 -6.21938 -1.27849 -41.9793 -1196.13 GPRESSAVG: 618900 603.667 -78.4825 6.62353 -84.1505 646.945 -10.4045 -5.7126 -43.46 -1197.06 ENERGY: 618900 6305.4828 12266.5030 4998.4155 243.2077 -113478.5336 1181.5229 6.2159 0.0000 35265.1611 -53212.0248 308.9714 -88477.1860 -53016.9426 309.0056 -12105.1961 -8.4317 455676.8261 15.3963 17.8489 SMD 619000 -7.25441 -12.3214 0.797262 0 0 -559.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 619000 -11171.6 -327.816 684.593 -327.816 -11235.6 -39.6999 680.081 -61.9059 -12626.9 GPRESSURE: 619000 1014.34 -163.534 512.915 -174.983 994.631 247.289 339.062 67.6341 -578.579 PRESSAVG: 619000 559.08 -105.466 229.631 -105.466 598.767 36.723 222.997 6.53182 -1121.74 GPRESSAVG: 619000 554.435 -112.079 238.473 -97.4189 602.917 34.6152 221.216 2.72027 -1127.2 TIMING: 619000 CPU: 14124.2, 0.0229589/step Wall: 14124.2, 0.0229589/step, 34.3171 hours remaining, 176.097656 MB of memory 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 6330.1500 12297.7430 4945.3785 248.2480 -113689.7832 1517.4756 4.4579 0.0000 35144.1964 -53202.1336 307.9116 -88346.3300 -53017.0232 308.7347 -11678.0318 476.7958 455472.0205 12.0346 10.0502 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 -7.06401 -12.4405 0.451562 0 0 -439.302 PRESSURE: 619100 -11579.6 14.5304 558.162 14.5304 -11733.3 178.191 552.448 165.293 -13210.9 GPRESSURE: 619100 831.905 -194.341 356.192 -127.035 749.437 393.088 205.812 261.892 -887.116 PRESSAVG: 619100 551.219 -98.3482 224.678 -98.3482 681.765 -18.5663 219.766 -32.7614 -1211.71 GPRESSAVG: 619100 557.956 -92.2943 222.553 -94.3904 678.418 -23.8608 222.729 -26.0012 -1197.73 ENERGY: 619100 6404.2199 12241.3436 4985.0088 242.9092 -113588.3590 1460.5029 3.1455 0.0000 35109.2294 -53141.9998 307.6052 -88251.2292 -52956.6009 308.0879 -12174.6126 231.4088 455511.1269 7.0916 12.8799 SMD 619200 -6.87525 -12.4438 0.619696 0 0 -498.059 PRESSURE: 619200 -12350.9 185.08 423.961 185.08 -12219.8 -198.601 419.076 -219.109 -13711.3 GPRESSURE: 619200 83.2606 -27.9609 366.737 -118.108 217.03 -14.4201 220.698 47.1009 -1591.88 PRESSAVG: 619200 525.807 -99.0087 279.323 -99.0087 809.772 91.5591 273.842 74.3166 -1236.94 GPRESSAVG: 619200 522.399 -93.3694 279.679 -94.2779 805.152 103.042 277.029 83.2775 -1241.17 ENERGY: 619200 6356.6887 12122.9531 4973.0379 243.1865 -113346.8853 1213.8001 3.1584 0.0000 35295.4354 -53138.6253 309.2367 -88434.0607 -52952.2028 308.8947 -12760.6551 -430.5285 456373.6515 32.8787 28.7939 SMD 619300 -7.08376 -12.6895 0.36219 0 0 -408.95 PRESSURE: 619300 -11476.9 -351.985 52.557 -351.985 -11609.8 121.475 50.5169 116.291 -13311.5 GPRESSURE: 619300 715.859 -443.223 263.61 -398.211 986.986 278.457 163.207 203.919 -1254.52 PRESSAVG: 619300 503.014 -100.82 109.988 -100.82 743.008 70.6195 105.994 56.1196 -1259.33 GPRESSAVG: 619300 499.713 -105.497 108.947 -106.75 742.025 62.5744 108.41 44.2905 -1261.78 ENERGY: 619300 6461.6086 12303.9718 4971.8173 259.8440 -113492.9243 1322.1852 2.3102 0.0000 35098.3980 -53072.7894 307.5103 -88171.1873 -52892.6383 309.5152 -12132.7422 149.4415 455131.1756 -4.4349 -6.6822 SMD 619400 -7.14642 -12.854 0.465606 0 0 -445.223 PRESSURE: 619400 -11749.3 -8.98353 248.06 -8.98353 -11708.6 87.3864 244.582 86.008 -13674.6 GPRESSURE: 619400 325.887 84.1044 62.6993 65.5605 469.69 339.018 81.8863 197.732 -1532.18 PRESSAVG: 619400 421.615 -83.0772 205.005 -83.0772 706.324 97.9767 201.557 96.9258 -1172.55 GPRESSAVG: 619400 418.468 -89.2576 202.275 -83.4784 709.222 104.795 200.361 94.9548 -1170.72 ENERGY: 619400 6399.0745 12218.3273 5043.0368 240.6251 -113435.0769 1052.1507 3.4124 0.0000 35377.0293 -53101.4207 309.9515 -88478.4501 -52913.2375 309.2078 -12377.5207 -245.5333 455901.0593 -14.8702 -14.3421 SMD 619500 -7.14385 -12.9935 0.80178 0 0 -562.356 PRESSURE: 619500 -11682.6 159.218 239.858 159.218 -11214.4 -330.363 245.524 -336.576 -13133.8 GPRESSURE: 619500 349.609 -22.9274 223.836 -91.467 837.1 -254.26 250.599 -226.747 -1059.5 PRESSAVG: 619500 526.203 -141.626 202.665 -141.626 701.692 44.4946 201.019 45.3978 -1247.39 GPRESSAVG: 619500 525.842 -142.044 200.905 -141.259 695.439 46.5697 202.427 50.1024 -1247.48 ENERGY: 619500 6284.3413 12263.5607 5010.6916 249.5274 -113287.3779 1111.0102 2.3118 0.0000 35288.3247 -53077.6101 309.1744 -88365.9348 -52885.6337 309.6223 -12010.2643 42.4039 455363.9789 -6.4974 -8.7330 SMD 619600 -7.307 -12.7918 0.655484 0 0 -511.881 PRESSURE: 619600 -11089.3 52.8102 459.603 52.8102 -10790.5 -119.075 470.253 -120.645 -12522.4 GPRESSURE: 619600 1029.25 73.8352 312.124 112.397 1361.64 106.127 435.111 -96.774 -336.786 PRESSAVG: 619600 526.181 -53.4697 113.808 -53.4697 784.443 69.5681 119.217 65.6705 -1276.94 GPRESSAVG: 619600 530.861 -45.7091 122.666 -56.0522 793.544 61.1278 118.305 63.1865 -1278.68 ENERGY: 619600 6333.9526 12246.5492 5048.2488 258.8043 -113486.4148 1344.6590 4.0569 0.0000 35168.3756 -53081.7685 308.1234 -88250.1441 -52896.2445 308.9105 -11467.3998 684.7008 455228.2654 11.2272 15.2419 SMD 619700 -7.24219 -12.8812 0.685872 0 0 -522.785 PRESSURE: 619700 -11799.5 -70.2283 243.234 -70.2283 -10862 -433.701 248.76 -438.749 -12765.7 GPRESSURE: 619700 531.295 -26.8931 238.151 -136.428 1358.26 -104.736 220.007 -70.902 -356.813 PRESSAVG: 619700 526.192 -11.9376 133.367 -11.9376 822.223 -13.1744 141.043 -13.965 -1319.62 GPRESSAVG: 619700 530.266 -21.9742 131.421 -3.57217 818.266 -4.23357 151.879 -12.4075 -1315.43 ENERGY: 619700 6312.4650 12281.5721 5035.7662 248.4918 -113695.7182 1347.9745 5.3612 0.0000 35334.4806 -53129.6068 309.5787 -88464.0874 -52943.0241 309.8867 -11809.0799 510.9149 454341.6313 9.5968 11.0336 SMD 619800 -7.12644 -12.9102 0.879458 0 0 -590.383 PRESSURE: 619800 -12142.3 110.283 384.803 110.283 -11840.2 -207.459 401.224 -224.127 -13198.7 GPRESSURE: 619800 53.799 -49.2348 214.018 -293.03 378.479 132.97 138.138 74.3 -1007.65 PRESSAVG: 619800 425.206 -114.601 166.936 -114.601 702.668 6.89099 176.924 -4.76796 -1100.49 GPRESSAVG: 619800 425.015 -112.449 159.495 -126.775 700.031 5.50679 159.567 -11.6745 -1098.39 ENERGY: 619800 6297.0139 12233.0929 5009.8023 240.1534 -113315.0901 1062.9396 5.9904 0.0000 35281.6260 -53184.4715 309.1157 -88466.0975 -52997.9455 309.8216 -12393.7661 -191.7891 455025.6037 9.1280 8.8853 SMD 619900 -7.55846 -12.8511 0.794898 0 0 -561.355 PRESSURE: 619900 -11995.8 -262.951 -556.7 -262.951 -11587.1 -561.103 -547.058 -577.968 -14144.8 GPRESSURE: 619900 62.1382 -129.024 -280.176 -313.733 411.534 -181.482 -256.198 -189.476 -1475.34 PRESSAVG: 619900 668.868 -78.3491 100.125 -78.3491 627.683 204.993 116.752 182.356 -1200.26 GPRESSAVG: 619900 664.479 -78.0922 106.504 -72.1542 626.54 199.906 119.887 190.236 -1198.39 ENERGY: 619900 6290.3630 12286.5504 5081.9192 251.9721 -113508.2140 995.2749 4.8104 0.0000 35385.3261 -53211.9979 310.0242 -88597.3240 -53029.0909 309.6854 -12575.9138 -333.8902 455054.0341 32.0967 30.8756 SMDTITLE: TS CURRENT_POSITION FORCE SMD 620000 -7.10904 -13.0149 0.959242 0 0 -618.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 620000 -12043.1 -17.9106 -423.974 -17.9106 -11902.8 413.539 -416.046 384.394 -13803.2 GPRESSURE: 620000 296.168 -42.6967 -273.019 -152.403 200.044 404.52 -206.369 193.887 -1442.52 PRESSAVG: 620000 625.716 -109.856 -36.4976 -109.856 674.155 81.7238 -25.8452 59.7812 -1350.22 GPRESSAVG: 620000 625.547 -106.665 -44.824 -96.4345 670.649 72.681 -9.79459 64.3022 -1347.04 TIMING: 620000 CPU: 14147.1, 0.0229732/step Wall: 14147.1, 0.0229732/step, 34.3321 hours remaining, 176.097656 MB of memory 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 6342.5622 12251.1316 5022.6138 253.4195 -113566.7465 1131.7532 4.4512 0.0000 35264.6420 -53296.1731 308.9669 -88560.8151 -53111.5939 308.8988 -12583.0553 -315.4356 456177.7018 -16.7821 -16.9496 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 -7.64451 -12.6322 0.87704 0 0 -590.585 PRESSURE: 620100 -11734.6 201.367 180.145 201.367 -11414.4 308.304 184.886 281.378 -13140.1 GPRESSURE: 620100 870.502 -139.824 208.273 -153.043 711.418 329.297 -60.175 199.43 -858.875 PRESSAVG: 620100 659.983 -11.8371 60.1881 -11.8371 618.035 170.248 62.9581 147.559 -1290.33 GPRESSAVG: 620100 665.088 -11.593 59.6787 -27.6963 630.951 169.837 49.4902 142.494 -1305.81 ENERGY: 620100 6399.3778 12155.6821 4996.5082 221.2250 -113673.5391 1385.8762 6.0464 0.0000 35159.4583 -53349.3651 308.0453 -88508.8234 -53164.2583 308.7706 -12096.3487 241.0152 454414.0309 -4.1053 -3.2576 SMD 620200 -7.97494 -12.4896 0.815513 0 0 -569.558 PRESSURE: 620200 -11056.5 236.295 112.617 236.295 -11085.8 243.076 119.679 225.278 -13643.7 GPRESSURE: 620200 1192.21 -111.904 -131.953 -138.659 1178.46 161.629 -43.9538 73.3236 -1300.43 PRESSAVG: 620200 644.062 -62.4397 93.7886 -62.4397 712.52 197.568 101.59 174.565 -1371.54 GPRESSAVG: 620200 645.849 -67.5775 100.281 -62.5015 707.56 204.847 100.096 180.268 -1368.59 ENERGY: 620200 6448.1380 12419.8011 4969.4360 246.9837 -113793.0082 1472.6171 2.7622 0.0000 34837.0607 -53396.2094 305.2207 -88233.2701 -53223.2455 308.1810 -11928.6730 356.7480 453864.6591 -4.9852 -5.0611 LDB: ============= START OF LOAD BALANCING ============== 14160.4 LDB: ============== END OF LOAD BALANCING =============== 14160.4 SMD 620300 -7.89013 -12.5855 0.904604 0 0 -600.856 PRESSURE: 620300 -11138.3 394.54 45.3335 394.54 -11141.7 555.017 50.0234 538.522 -12976.4 GPRESSURE: 620300 1090.27 207.84 -3.37856 146.612 1175.9 401.063 111.177 400 -813.226 PRESSAVG: 620300 692.928 74.9237 49.3771 74.9237 676.163 206.235 53.4136 188.097 -1422.01 GPRESSAVG: 620300 683.984 76.7066 40.8197 68.2907 674.987 208.777 56.3554 173.922 -1424.36 ENERGY: 620300 6317.2977 12225.4131 4994.8419 243.9597 -113920.1318 1596.6863 1.9227 0.0000 35048.7564 -53491.2539 307.0754 -88540.0103 -53311.1969 307.6246 -11752.1338 484.3142 453675.6924 -17.6389 -21.7953 LDB: ============= START OF LOAD BALANCING ============== 14162.7 LDB: TIME 14162.7 LOAD: AVG 1.5603 MAX 1.62884 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28211 LDB: TIME 14162.7 LOAD: AVG 1.5603 MAX 1.62884 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28211 LDB: ============== END OF LOAD BALANCING =============== 14162.7 SMD 620400 -7.30794 -12.9306 0.558861 0 0 -481.094 PRESSURE: 620400 -11339.5 155.253 461.578 155.253 -11270.5 109.571 470.937 95.9905 -13781.8 GPRESSURE: 620400 871.803 29.4746 268.495 -43.8984 1040.6 139.613 351.238 94.9273 -1611.38 PRESSAVG: 620400 678.942 -51.8475 97.6466 -51.8475 734.862 100.722 104.421 85.7613 -1357.67 GPRESSAVG: 620400 677.982 -53.1557 104.551 -33.5435 740.686 105.326 109.69 97.7253 -1354.76 ENERGY: 620400 6326.5947 12162.4638 5007.9247 263.6064 -113947.9062 1498.0871 1.5820 0.0000 35214.2234 -53473.4241 308.5251 -88687.6475 -53290.0757 307.7143 -12130.6009 100.3423 454494.5677 18.7109 21.3033 SMD 620500 -7.19858 -12.7745 0.389461 0 0 -422.592 PRESSURE: 620500 -11807.4 -168.153 337.716 -168.153 -11164.8 208.216 352.405 196.234 -13409 GPRESSURE: 620500 609.896 -259.422 277.948 -159.158 760.022 192.181 157.238 17.2845 -1366.21 PRESSAVG: 620500 632.654 55.9018 154.268 55.9018 635.053 181.319 168.27 166.677 -1262.27 GPRESSAVG: 620500 638.123 61.0388 146.233 51.135 637.005 164.897 158.554 167.548 -1257.38 ENERGY: 620500 6295.3543 12203.7923 4990.2064 242.1451 -113671.3997 1366.8976 2.6152 0.0000 35110.6092 -53459.7796 307.6173 -88570.3888 -53271.7072 307.6435 -12127.0713 1.2373 454285.7140 1.8130 5.9149 SMD 620600 -7.42567 -12.6966 0.241467 0 0 -371.528 PRESSURE: 620600 -11429.5 -15.9559 102.925 -15.9559 -11335.8 477.222 112.668 459.816 -13263.7 GPRESSURE: 620600 711.085 -136.098 -43.9121 -108.95 842.193 402.925 105.908 222.465 -1320.1 PRESSAVG: 620600 737.84 -21.539 53.4869 -21.539 686.247 138.564 66.0965 122.918 -1320.37 GPRESSAVG: 620600 740.599 -31.0896 61.2018 -20.6803 672.693 137.016 69.8511 114.005 -1318.45 ENERGY: 620600 6306.2951 12278.6625 4966.5512 248.1927 -113787.8650 1411.3699 2.2092 0.0000 35105.6092 -53468.9751 307.5735 -88574.5843 -53284.8938 307.3874 -12009.6427 77.7256 454702.0487 34.5738 31.6151 SMD 620700 -7.09183 -13.1013 0.1492 0 0 -339.822 PRESSURE: 620700 -11593.2 134.543 468.427 134.543 -12330.2 204.323 487.598 181.033 -13478.4 GPRESSURE: 620700 640.516 66.1165 341.053 51.8086 155.583 178.951 390.959 168.782 -1175.81 PRESSAVG: 620700 682.345 -71.6135 141.137 -71.6135 578.503 73.3374 152.923 55.4983 -1302.55 GPRESSAVG: 620700 684.607 -67.8092 145.761 -76.6422 586.887 88.0181 152.533 60.3018 -1309.24 ENERGY: 620700 6319.8532 12203.4079 5020.4724 245.9057 -113706.9393 1182.6089 1.4347 0.0000 35217.5665 -53515.6899 308.5544 -88733.2565 -53329.5585 308.3465 -12467.2658 -126.5687 455157.0033 -13.8995 -12.5805 SMD 620800 -7.53827 -12.7583 0.480683 0 0 -455.325 PRESSURE: 620800 -11456.8 -85.9116 104.581 -85.9116 -11930.4 243.616 119.015 222.92 -13328.7 GPRESSURE: 620800 774.893 47.0532 61.2362 21.6814 495.488 142.443 148.849 24.2483 -1315.77 PRESSAVG: 620800 735.717 -20.0332 140.454 -20.0332 537.591 124.438 155.4 104.368 -1279.05 GPRESSAVG: 620800 726.775 -16.0596 134.427 -21.6871 537.748 120.804 157.449 111.671 -1276.2 ENERGY: 620800 6427.7618 12300.1352 4999.6594 230.0320 -113834.1300 1388.1109 2.7635 0.0000 35012.2195 -53473.4477 306.7553 -88485.6673 -53287.6987 308.4059 -12238.6081 -15.1304 455083.6387 -1.9159 -3.8938 SMD 620900 -7.61851 -12.4974 0.406104 0 0 -429.764 PRESSURE: 620900 -12435.6 100.921 27.7124 100.921 -11736.4 146.196 39.9958 127.216 -13293.1 GPRESSURE: 620900 33.3326 87.3227 225.143 126.542 602.421 232.974 -69.3869 183.03 -1326.13 PRESSAVG: 620900 643.183 -68.2208 156.337 -68.2208 559.118 87.453 170.752 68.6885 -1191.96 GPRESSAVG: 620900 641.271 -60.5371 156.668 -69.9173 553.089 91.4673 162.349 59.5822 -1192 ENERGY: 620900 6385.1880 12255.2427 5014.0324 250.0828 -113435.1062 1034.3461 3.2012 0.0000 35115.1555 -53377.8574 307.6572 -88493.0129 -53200.9690 308.1444 -12488.3795 -230.1245 454954.8485 3.4462 0.7880 SMD 621000 -6.99778 -12.9639 0.443792 0 0 -443.204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 621000 -11729.8 -122.497 146.676 -122.497 -11983.6 265.573 164.189 245.748 -12902.6 GPRESSURE: 621000 769.499 -73.6956 104.76 -192.256 526.5 338.696 181.243 186.469 -1006.05 PRESSAVG: 621000 585.882 -66.1447 129.722 -66.1447 542.685 154.863 143.998 136.885 -1192.6 GPRESSAVG: 621000 587.753 -83.2347 119.8 -57.828 550.589 150.7 154.784 139.602 -1199.86 TIMING: 621000 CPU: 14170.2, 0.0230158/step Wall: 14170.2, 0.0230158/step, 34.3894 hours remaining, 176.097656 MB of memory 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 6443.9334 12126.9562 5031.3288 246.7452 -113829.0227 1405.5851 2.5276 0.0000 35119.6397 -53452.3066 307.6964 -88571.9463 -53276.0140 307.6082 -12205.3439 96.6495 453646.7445 -21.3437 -20.5065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 621000 SMD 621100 -7.3822 -12.6741 0.866945 0 0 -590.552 PRESSURE: 621100 -10922.5 276.217 1.20933 276.217 -11596.2 111.251 16.822 96.4966 -12839.4 GPRESSURE: 621100 1120.02 143.632 65.7226 141.568 739.243 241.191 83.0815 253.185 -846.359 PRESSAVG: 621100 624.551 -70.6488 124.176 -70.6488 483.759 132.123 138.53 117.484 -1073.39 GPRESSAVG: 621100 618.609 -58.3403 130.829 -77.3783 485.315 131.812 133.484 118.394 -1066.23 ENERGY: 621100 6330.4123 12241.7159 5057.7725 239.9407 -113546.3350 1121.0039 2.9605 0.0000 35105.5216 -53447.0077 307.5727 -88552.5293 -53258.8617 307.5913 -11786.0100 337.6357 454301.4063 11.6414 12.5642 SMD 621200 -7.26623 -12.6749 0.561138 0 0 -484.664 PRESSURE: 621200 -11812.1 157.384 -229.654 157.384 -12181.8 135.858 -211.126 118.656 -13119.2 GPRESSURE: 621200 694.975 -110.775 -113.853 -39.6004 389.512 151.987 -83.8654 221.566 -889.341 PRESSAVG: 621200 641.255 -16.4937 23.6723 -16.4937 511.367 134.77 40.1394 118.325 -1276.41 GPRESSAVG: 621200 652.439 -26.19 22.4734 -1.75327 508.097 138.244 35.8097 115.661 -1277.11 ENERGY: 621200 6374.9491 12309.2739 5027.6411 208.0422 -113750.4212 1277.2971 3.1719 0.0000 35140.6016 -53409.4443 307.8801 -88550.0459 -53228.0337 307.4015 -12371.0520 65.0487 454194.8853 -41.2616 -38.8563 SMD 621300 -6.85673 -12.6696 0.698187 0 0 -532.622 PRESSURE: 621300 -11762.5 -112.64 393.616 -112.64 -12192.7 285.982 408.962 265.492 -13154.8 GPRESSURE: 621300 534.188 -15.3421 402.985 -233.856 558.306 464.648 41.1482 302.759 -794.849 PRESSAVG: 621300 734.098 22.8137 122.921 22.8137 621.091 28.7964 139.202 7.96547 -1320.31 GPRESSAVG: 621300 732.445 31.0383 122.277 11.3556 620.547 31.3588 138.381 7.22898 -1319.12 ENERGY: 621300 6363.5837 12160.6956 5078.1501 248.2734 -113671.0203 1188.0053 3.4388 0.0000 35187.7062 -53441.1672 308.2928 -88628.8734 -53258.0691 308.5263 -12369.9847 99.2149 454485.4887 11.6264 11.2913 SMD 621400 -7.29058 -13.0362 0.897224 0 0 -602.113 PRESSURE: 621400 -11197.8 -68.5529 -13.1034 -68.5529 -11727.7 3.7551 0.413629 -11.5395 -13153.7 GPRESSURE: 621400 692.147 -193.752 43.2154 -319.567 926.076 72.3358 41.0401 -46.7585 -1101.65 PRESSAVG: 621400 654.853 17.5169 19.0715 17.5169 585.967 -66.6049 35.5925 -89.178 -1175.34 GPRESSAVG: 621400 651.017 11.3396 13.6408 20.9117 588.722 -74.2915 48.1577 -81.6572 -1178.54 ENERGY: 621400 6392.5407 12290.3561 5052.3632 263.0080 -113487.2373 1118.3244 3.3280 0.0000 34947.3501 -53419.9669 306.1869 -88367.3170 -53238.5266 307.5864 -12026.4217 172.1919 454080.3474 21.8268 20.3992 SMD 621500 -6.91098 -12.8707 0.950808 0 0 -621.076 PRESSURE: 621500 -11608.1 -211.408 75.408 -211.408 -11985.7 -341.361 91.6863 -361.316 -13211 GPRESSURE: 621500 759.942 -57.4406 -9.71861 -220.19 363.818 -269.001 69.8974 -370.633 -1032.36 PRESSAVG: 621500 627.02 -39.5541 11.4363 -39.5541 549.412 -4.26944 23.2194 -18.3054 -1145.47 GPRESSAVG: 621500 625.788 -46.4652 29.9344 -36.9433 536.961 -3.79711 17.1595 -19.4178 -1147.79 ENERGY: 621500 6360.4772 12179.7902 5023.3627 257.3094 -113477.7449 1125.5414 3.3742 0.0000 35147.3091 -53380.5807 307.9389 -88527.8897 -53194.3613 308.4025 -12268.2902 30.4653 454379.3478 10.3192 4.9849 SMD 621600 -7.4864 -12.7354 0.618906 0 0 -506.122 PRESSURE: 621600 -11545.6 40.8925 -68.1715 40.8925 -12150.9 44.1299 -59.2075 28.9842 -13162.1 GPRESSURE: 621600 459.082 -138.34 71.253 21.5248 351.98 -14.7165 -144.819 -30.8894 -1287.69 PRESSAVG: 621600 723.238 -147.412 31.0656 -147.412 417.228 64.228 40.7904 48.6006 -1076.42 GPRESSAVG: 621600 726.918 -130.765 26.8622 -163.96 419.296 72.725 41.6003 38.2545 -1082.8 ENERGY: 621600 6381.7978 12162.1895 5002.0251 249.6183 -113179.7711 972.6236 3.0345 0.0000 35080.5165 -53327.9659 307.3537 -88408.4824 -53144.8747 308.1948 -12286.1714 -158.8760 455047.3491 21.3475 21.1395 SMD 621700 -7.03637 -12.943 0.493705 0 0 -462.975 PRESSURE: 621700 -11029.8 -375.817 114.127 -375.817 -11052.8 -251.292 127.781 -283.229 -12230.6 GPRESSURE: 621700 884.083 77.3439 -1.65768 -78.368 886.156 -131.686 244.493 -209.716 -476.552 PRESSAVG: 621700 534.192 -153.71 -23.6001 -153.71 606.081 -14.3894 -14.9965 -35.6181 -1088.63 GPRESSAVG: 621700 535.25 -150.72 -27.4741 -145.662 606.849 -17.3207 -14.6903 -21.068 -1081.41 ENERGY: 621700 6317.3858 12275.6009 5016.5106 250.3699 -113584.1411 1200.3789 5.6429 0.0000 35211.0457 -53307.2065 308.4973 -88518.2522 -53125.2944 308.6555 -11437.7388 431.2290 454308.6586 17.2154 20.2308 SMD 621800 -6.92064 -12.8592 0.437706 0 0 -443.869 PRESSURE: 621800 -11692.7 -29.9926 187.754 -29.9926 -11398.5 -245.905 195.935 -287.563 -13459.8 GPRESSURE: 621800 429.352 119.604 189.47 65.8873 503.238 -59.7631 122.714 -307.895 -1203.19 PRESSAVG: 621800 515.972 -36.6971 84.0829 -36.6971 646.669 15.4921 94.9741 -18.5409 -1163.3 GPRESSAVG: 621800 523.389 -43.5895 92.503 -35.8798 644.419 8.67946 98.509 -27.234 -1154.38 ENERGY: 621800 6449.7301 12171.8886 5049.1038 237.1727 -113405.9998 1092.1000 5.8615 0.0000 35161.8231 -53238.3201 308.0660 -88400.1432 -53050.5236 309.2115 -12183.6417 -90.1991 454499.0814 -0.2195 4.4754 SMD 621900 -6.9091 -12.5867 0.435032 0 0 -443.287 PRESSURE: 621900 -12401.1 -51.6824 -297.729 -51.6824 -11525.6 218.236 -293.992 189.747 -13669.1 GPRESSURE: 621900 22.7373 111.149 -199.053 -28.7731 345.717 413.064 -58.488 170.947 -1595.8 PRESSAVG: 621900 548.98 -72.0004 66.9651 -72.0004 665.356 146.564 72.7403 109.229 -1177.19 GPRESSAVG: 621900 544.696 -83.5761 58.6292 -73.4874 669.731 150.393 68.5282 119.171 -1176.44 ENERGY: 621900 6491.6690 12262.6603 5023.2679 249.0550 -113181.0409 857.0519 5.2593 0.0000 35074.6550 -53217.4225 307.3023 -88292.0776 -53036.0966 309.3487 -12531.9404 -409.1165 454415.3977 12.3832 12.6630 SMD 622000 -7.16312 -12.6444 0.418786 0 0 -437.991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 622000 -12154.7 -226.6 -456.557 -226.6 -11064.9 20.754 -454.733 -1.64393 -13051.5 GPRESSURE: 622000 587.729 -70.1072 -323.89 -133.054 1343.06 -7.05949 -195.009 213.851 -879.88 PRESSAVG: 622000 453 -93.4987 -100.508 -93.4987 839.056 130.106 -96.7064 105.991 -1341.34 GPRESSAVG: 622000 450.24 -77.9198 -87.3171 -87.2853 841.627 128.576 -93.1899 94.7613 -1346.12 TIMING: 622000 CPU: 14193, 0.0228732/step Wall: 14193, 0.0228732/step, 34.17 hours remaining, 176.097656 MB of memory 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 6501.3842 12172.8258 5024.6791 246.6312 -113450.7021 1213.2443 4.8510 0.0000 35066.0053 -53221.0811 307.2265 -88287.0864 -53041.3146 309.0591 -12090.3750 350.3043 454145.6854 -16.4291 -18.0832 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 -6.74256 -12.7211 0.598877 0 0 -500.901 PRESSURE: 622100 -11706.1 -107.09 -196.225 -107.09 -11474 33.1735 -192.972 5.80709 -13112.8 GPRESSURE: 622100 550.623 -199.653 -3.43425 -193.142 893.186 212.776 -35.2068 45.1125 -926.266 PRESSAVG: 622100 523.816 -120.874 -23.9041 -120.874 722.892 155.083 -24.8943 132.207 -1242.55 GPRESSAVG: 622100 518.919 -120.895 -35.0439 -127.506 728.064 148.645 -23.0548 143.135 -1241.36 ENERGY: 622100 6402.0407 12246.0295 5005.7928 243.2817 -113367.7969 1026.4276 5.0830 0.0000 35289.3455 -53149.7961 309.1833 -88439.1416 -52969.0098 309.4089 -12097.6602 172.5145 454608.5613 1.3845 1.8755 SMD 622200 -7.17268 -12.5936 0.727878 0 0 -546.062 PRESSURE: 622200 -11622.4 -75.2633 -329.639 -75.2633 -11581.1 52.7083 -330.937 26.7256 -13585.8 GPRESSURE: 622200 545.538 -21.1252 -58.5845 -106.654 589.571 26.8044 -67.0118 -89.9473 -1544.85 PRESSAVG: 622200 500.021 -61.3397 -19.459 -61.3397 606.136 124.056 -18.885 99.0961 -1143.69 GPRESSAVG: 622200 500.731 -74.673 -7.26692 -63.8574 605.774 133.247 -22.5282 85.1701 -1142.15 ENERGY: 622200 6410.7801 12148.6707 4992.8082 237.0532 -113386.9947 1254.1083 5.3197 0.0000 35116.6903 -53221.5642 307.6706 -88338.2544 -53038.4944 309.4485 -12263.1189 -136.5804 455183.0840 -12.5107 -11.8827 SMD 622300 -6.94544 -12.3121 0.581626 0 0 -495.603 PRESSURE: 622300 -11173.1 -15.9216 -265.669 -15.9216 -11323.8 274.456 -264.462 253.54 -13406.2 GPRESSURE: 622300 813.837 38.2215 -114.662 -13.3878 1079.49 236.751 -178.114 99.1129 -1068.41 PRESSAVG: 622300 608.093 -22.5218 23.964 -22.5218 622.248 169.21 23.8974 146.741 -1269.79 GPRESSAVG: 622300 604.646 -12.0785 11.4588 -22.803 613.432 162.561 16.8894 153.461 -1278.84 ENERGY: 622300 6370.3888 12201.8439 5076.7468 251.6565 -113629.4931 1385.1244 4.3753 0.0000 35137.0216 -53202.3357 307.8487 -88339.3574 -53021.2530 309.1392 -11967.7161 274.9729 455559.5144 -13.1505 -20.2541 SMD 622400 -7.37294 -12.0551 0.663829 0 0 -524.507 PRESSURE: 622400 -11407.6 -413.001 102.524 -413.001 -11794.4 572.423 116.941 560.938 -13828 GPRESSURE: 622400 331.063 -258.501 107.917 -345.46 494.968 534.468 101.96 282.26 -1617.56 PRESSAVG: 622400 629.789 -28.431 -34.0486 -28.431 613.744 236.713 -24.2904 223.435 -1259.68 GPRESSAVG: 622400 629.137 -25.6638 -38.2724 -22.8959 624.883 237.422 -10.7398 218.86 -1254.99 ENERGY: 622400 6412.1083 12234.5390 5057.2970 223.4218 -113245.6571 1207.5704 5.6254 0.0000 34969.7801 -53135.3152 306.3835 -88105.0952 -52948.6014 308.3857 -12343.3226 -263.8437 456678.4196 -5.3837 -0.3247 SMD 622500 -7.4062 -12.509 0.453794 0 0 -451.889 PRESSURE: 622500 -11313.4 -29.4326 -96.915 -29.4326 -11317.2 532.955 -85.6802 516.689 -12949.6 GPRESSURE: 622500 707.593 54.6817 -32.0422 -35.3937 631.958 568.478 34.03 391.412 -954.519 PRESSAVG: 622500 591.373 -54.778 -4.91313 -54.778 533.027 250.045 4.82393 234 -1139.91 GPRESSAVG: 622500 601.589 -62.2555 6.88078 -59.1125 530.116 244.473 3.2384 231.581 -1138.75 ENERGY: 622500 6368.3144 12203.3708 5023.7594 237.4436 -113657.5388 1449.6208 4.8275 0.0000 35185.6202 -53184.5822 308.2745 -88370.2024 -52998.1133 308.7435 -11860.0649 128.3442 456184.3581 -5.1699 -2.3492 SMD 622600 -7.40934 -12.6573 0.484356 0 0 -462.854 PRESSURE: 622600 -11422 -283.564 -292.425 -283.564 -11620.6 -61.8779 -286.904 -78.3828 -13880.9 GPRESSURE: 622600 1058.78 -117.332 -105.998 -75.8456 894.01 48.2687 -205.138 -148.986 -1233.37 PRESSAVG: 622600 675.959 -52.8763 -16.7096 -52.8763 545.35 166.713 -8.71692 151.994 -1217.8 GPRESSAVG: 622600 676.552 -54.032 -23.0894 -56.3856 547.635 172.692 -11.8232 164.132 -1218.18 ENERGY: 622600 6405.6522 12257.4719 5060.5882 252.9602 -113320.9762 1257.1706 3.6502 0.0000 34907.3688 -53176.1141 305.8367 -88083.4829 -52988.2038 308.2418 -12307.8301 239.8068 456438.5896 1.1710 2.0021 SMD 622700 -7.7642 -12.5764 0.588484 0 0 -499.375 PRESSURE: 622700 -11895.4 -239.644 -422.145 -239.644 -11898.3 410.06 -427.334 383.017 -13659.6 GPRESSURE: 622700 581.482 -213.484 -5.82521 -186.257 673.113 364.021 -171.169 374.912 -1328.12 PRESSAVG: 622700 705.645 -104.317 -74.3924 -104.317 618.689 184.13 -74.9979 165.062 -1375.45 GPRESSAVG: 622700 700.552 -109.994 -75.4714 -94.1792 613.379 175.202 -77.0364 161.708 -1370.28 ENERGY: 622700 6355.6978 12198.1874 5059.8525 255.1532 -113669.2990 1260.3179 5.2790 0.0000 35284.5099 -53250.3011 309.1409 -88534.8110 -53064.9702 308.2161 -12484.4651 -24.5092 455123.9079 -17.0400 -18.7816 SMD 622800 -7.58798 -12.6656 0.780129 0 0 -566.299 PRESSURE: 622800 -11518 -109.083 -312.262 -109.083 -11467.9 453.952 -316.753 429.626 -13624.8 GPRESSURE: 622800 799.108 -17.8566 -110.129 -40.2269 598.728 517.525 -190.436 394.761 -1383.55 PRESSAVG: 622800 690.018 -97.6521 -19.0871 -97.6521 585.436 178.658 -23.6698 150.941 -1286.33 GPRESSAVG: 622800 688.154 -95.3302 -21.7101 -95.6261 581.821 181.04 -22.7967 146.926 -1290.66 ENERGY: 622800 6355.6368 12157.4442 5029.2723 231.7335 -113399.6777 1090.3846 3.8195 0.0000 35274.7382 -53256.6486 309.0553 -88531.3868 -53067.1070 308.8403 -12203.5678 4.7633 454830.9007 -3.6243 -6.8953 SMD 622900 -7.31025 -12.8495 0.645967 0 0 -520.039 PRESSURE: 622900 -12017.2 81.7716 143.755 81.7716 -11754 275.068 134.105 246.075 -13977.4 GPRESSURE: 622900 411.921 146.273 45.3151 174.12 683.63 171.903 42.9433 133.406 -1426 PRESSAVG: 622900 646.7 -67.6782 -54.3245 -67.6782 666.001 184.246 -62.2814 159.829 -1263.56 GPRESSAVG: 622900 650.464 -58.606 -46.3897 -71.537 663.117 197.667 -58.7604 155.656 -1262.06 ENERGY: 622900 6367.7641 12228.4999 4998.3492 255.6735 -113529.3531 1224.0047 6.1264 0.0000 35213.6379 -53235.2974 308.5200 -88448.9353 -53047.5056 309.7369 -12582.8776 -110.1514 454503.2760 16.3820 17.1736 SMD 623000 -7.36887 -12.8216 0.639342 0 0 -518.085 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 623000 -11027.5 -414.107 -41.069 -414.107 -11927.3 7.41616 -48.7903 -21.8875 -12798.3 GPRESSURE: 623000 982.71 -151.054 115.847 -355.021 517.711 20.8399 -62.1946 58.4478 -553.562 PRESSAVG: 623000 516.96 -112.595 141.018 -112.595 525.368 198.151 133.653 167.886 -1109.58 GPRESSAVG: 623000 512.053 -112.109 134.657 -112.69 528.274 186.729 127.41 169.647 -1117.97 TIMING: 623000 CPU: 14215.9, 0.0228523/step Wall: 14215.9, 0.0228523/step, 34.1324 hours remaining, 176.097656 MB of memory 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 6404.0536 12208.4196 5047.8810 255.7658 -113388.6671 1161.5827 6.7316 0.0000 35094.2501 -53209.9827 307.4740 -88304.2328 -53022.3705 309.0804 -11917.7071 315.6197 453688.8142 -22.4179 -25.8799 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 -7.15736 -12.7761 0.492531 0 0 -467.431 PRESSURE: 623100 -11356 -447.049 -89.4187 -447.049 -11176.8 170.506 -97.2797 136.785 -13241 GPRESSURE: 623100 545.71 -383.497 34.828 -278.704 599.171 96.0292 -31.5179 258.781 -1207.21 PRESSAVG: 623100 596.346 -108.74 52.5397 -108.74 591.228 167.205 45.093 136.367 -1123.51 GPRESSAVG: 623100 592.35 -118.29 45.7608 -106.057 587.13 167.046 44.2262 133.147 -1124.4 ENERGY: 623100 6432.3876 12278.0168 5066.0386 257.3998 -113378.0310 1014.3512 6.7512 0.0000 35178.7564 -53144.3294 308.2144 -88323.0858 -52955.9696 308.9267 -11924.6036 -20.7779 454005.6078 21.3539 18.3617 SMD 623200 -6.99946 -12.7163 0.560463 0 0 -491.377 PRESSURE: 623200 -11746.1 -107.366 277.484 -107.366 -11459.5 89.9816 272.484 71.23 -13255.2 GPRESSURE: 623200 420.813 -85.9342 285.232 -26.9567 488.921 117.688 238.743 40.2676 -1057.38 PRESSAVG: 623200 499.041 -116.201 13.3927 -116.201 706.159 108.691 9.00187 83.4206 -1258.87 GPRESSAVG: 623200 513.884 -114.816 22.4185 -119.489 718.701 109.672 12.7022 93.8157 -1258.35 ENERGY: 623200 6352.8237 12076.5057 5046.7866 243.8365 -113322.6046 1064.5367 3.0756 0.0000 35364.8961 -53170.1437 309.8452 -88535.0398 -52988.9547 308.8167 -12153.6292 -49.2161 453835.6650 -17.8915 -8.5894 SMD 623300 -7.36958 -12.7569 0.743072 0 0 -555.162 PRESSURE: 623300 -11799.8 -249.366 197.361 -249.366 -10892.8 41.1975 188.285 28.5836 -13389.9 GPRESSURE: 623300 479.498 -208.318 253.074 19.6905 1155.43 52.5217 274.323 40.8897 -1254.25 PRESSAVG: 623300 567.354 -179.213 165.411 -179.213 825.343 199.92 160.013 183.948 -1412.1 GPRESSAVG: 623300 563.598 -166.416 163.622 -179.374 818.266 207.88 153.499 185.38 -1403.87 ENERGY: 623300 6399.7790 12155.5679 5023.2912 264.5089 -113456.2125 1290.2426 2.3982 0.0000 35095.9979 -53224.4269 307.4893 -88320.4247 -53043.0635 309.7873 -12027.4692 126.8920 453853.6009 -6.4681 -7.3355 SMD 623400 -6.91208 -12.9793 0.665989 0 0 -528.731 PRESSURE: 623400 -11737.9 -290.383 347.655 -290.383 -12061.7 250.614 339.312 230.168 -13725.4 GPRESSURE: 623400 497.406 -326.074 244.465 -277.85 197.054 99.0774 266.179 9.31306 -1448.04 PRESSAVG: 623400 443.53 -271.828 91.1686 -271.828 817.309 98.9635 82.2235 83.7562 -1262.06 GPRESSAVG: 623400 439.075 -288.567 81.0789 -265.615 820.215 101.644 86.4315 72.2989 -1271.04 ENERGY: 623400 6425.4283 12195.5774 5014.6374 243.3626 -113288.9623 1093.1154 2.7574 0.0000 35077.0274 -53237.0563 307.3231 -88314.0837 -53048.0386 308.5210 -12508.3501 -251.1939 455390.7686 -0.4065 -3.9153 SMD 623500 -7.03288 -12.7974 0.761447 0 0 -562.24 PRESSURE: 623500 -12054.3 -339.871 -106.607 -339.871 -11396.6 227.985 -118.772 201.629 -13498.4 GPRESSURE: 623500 -46.1409 -111.183 27.3221 -466.134 732.607 129.596 -16.3981 -57.3096 -1358.51 PRESSAVG: 623500 542.097 -312.505 149.542 -312.505 793.928 94.8386 141.513 69.2087 -1246.33 GPRESSAVG: 623500 548.173 -306.15 139.842 -314.929 783.037 82.1683 138.369 80.273 -1239.49 ENERGY: 623500 6291.7427 12120.2074 5052.6774 254.0397 -113212.9139 1209.1868 4.5480 0.0000 35085.8606 -53194.6512 307.4005 -88280.5118 -53013.0841 308.1553 -12316.4359 -224.0160 456123.8916 29.8977 30.5751 SMD 623600 -7.17147 -12.7941 0.7284 0 0 -551.107 PRESSURE: 623600 -11255.8 -413.096 172.766 -413.096 -11956.4 317.955 169.238 291.562 -13647.3 GPRESSURE: 623600 677.409 -157.831 97.8727 -141.875 526.61 433.439 70.0927 99.0511 -1473.51 PRESSAVG: 623600 604.607 -177.906 71.4232 -177.906 677.831 149.183 61.9008 123.167 -1193.82 GPRESSAVG: 623600 608.019 -164.572 84.3801 -172.758 684.209 154.252 68.0104 113.192 -1193.78 ENERGY: 623600 6295.8598 12137.4529 4985.0197 245.5470 -113195.7912 1208.7516 5.2130 0.0000 35160.3131 -53157.6341 308.0528 -88317.9472 -52975.3669 308.3177 -12286.5029 -89.8318 456031.4041 29.5408 32.8149 SMD 623700 -7.1612 -12.9199 0.530384 0 0 -482.665 PRESSURE: 623700 -11120.8 -472.721 162.882 -472.721 -11204 -126.319 154.269 -157.192 -13529.5 GPRESSURE: 623700 1105.07 -246.125 -52.537 -473.579 897.205 108.858 79.8232 37.0418 -995.903 PRESSAVG: 623700 530.325 -154.352 102.174 -154.352 752.302 140.188 95.6426 110.046 -1339.26 GPRESSAVG: 623700 524.902 -165.027 95.9721 -162.914 750.212 145.778 86.1307 119.737 -1342.89 ENERGY: 623700 6405.7284 12141.7450 5040.7899 249.6532 -113478.3947 1323.1298 5.8548 0.0000 35160.8192 -53150.6743 308.0572 -88311.4935 -52966.5915 309.0430 -11951.4332 335.4591 455353.0858 -18.8767 -22.5913 SMD 623800 -6.98356 -12.7978 0.939416 0 0 -625.108 PRESSURE: 623800 -11505.4 -554.679 -70.1994 -554.679 -10740.6 -353.995 -82.5106 -382.57 -12891.8 GPRESSURE: 623800 957.005 -218.088 62.1791 -211.846 1388.25 -279.858 0.174167 -351.906 -641.567 PRESSAVG: 623800 497.598 -217.27 86.5023 -217.27 732.583 53.3076 77.5861 26.8199 -1180.07 GPRESSAVG: 623800 501.569 -221.297 96.8035 -222.214 736.253 47.1772 87.6165 36.4855 -1183.06 ENERGY: 623800 6371.7836 12198.9358 5027.8255 241.5880 -113656.1503 1411.9304 6.0272 0.0000 35226.5392 -53171.5206 308.6330 -88398.0597 -52995.3812 309.4064 -11712.5810 567.8950 453916.5331 16.7027 18.2558 SMD 623900 -6.92926 -13.1513 0.538445 0 0 -486.16 PRESSURE: 623900 -11856.9 -441.01 299.917 -441.01 -11718.2 -52.7008 296.489 -100.764 -13881.8 GPRESSURE: 623900 391.499 -271.948 330.254 -232.229 634.774 133.317 183.073 -153.414 -1731.65 PRESSAVG: 623900 435.678 -266.552 77.7035 -266.552 770.149 -59.0824 66.0999 -94.8699 -1228.93 GPRESSAVG: 623900 430.939 -262.562 85.2532 -262.533 774.224 -66.536 63.9881 -104.979 -1228.44 ENERGY: 623900 6348.5519 12310.8886 4997.5782 260.1168 -113729.5566 1375.3770 8.8175 0.0000 35260.9260 -53167.3006 308.9343 -88428.2266 -52978.6147 309.4985 -12485.6243 -235.1265 455040.4443 -7.7020 -7.7583 SMD 624000 -7.33007 -12.7111 0.750507 0 0 -560.177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 624000 -11274.4 -1.21409 398.185 -1.21409 -11306.5 29.5253 387.149 -6.54871 -13105.3 GPRESSURE: 624000 1018.42 -201.455 284.631 -115.981 1019.5 150.648 120.455 -1.94683 -1020.47 PRESSAVG: 624000 564.127 -161.076 213.46 -161.076 762.556 -47.0728 205.324 -88.6207 -1243.77 GPRESSAVG: 624000 563.819 -172.056 199.185 -168.44 755.061 -29.4373 199.194 -87.1151 -1238.45 TIMING: 624000 CPU: 14238.9, 0.0230306/step Wall: 14238.9, 0.0230306/step, 34.3924 hours remaining, 176.097656 MB of memory 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 6323.8809 12190.3885 5074.0938 254.0294 -113606.2432 1310.2842 7.4428 0.0000 35282.1652 -53163.9583 309.1204 -88446.1235 -52989.5664 309.4475 -11895.4084 339.1525 454627.4654 27.6384 26.8111 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 -7.16957 -12.8114 0.575959 0 0 -499.887 PRESSURE: 624100 -11969 -295.711 439.549 -295.711 -11700.5 56.7379 426.306 19.9795 -13183.7 GPRESSURE: 624100 383.194 -465.42 130.528 -403.934 570.461 188.942 267.345 53.4527 -1414.22 PRESSAVG: 624100 554.523 -171.132 175.071 -171.132 541.395 37.0926 161.816 2.78069 -1116.93 GPRESSAVG: 624100 554.769 -165.594 179.975 -177.585 544.472 30.169 167.153 2.79204 -1121.59 ENERGY: 624100 6353.8337 12371.9044 5031.9198 231.0816 -113212.0562 1067.5516 8.3172 0.0000 34985.1116 -53162.3363 306.5178 -88147.4478 -52979.8942 308.7662 -12284.4233 -153.5216 455242.0191 -7.0054 -7.4481 SMD 624200 -6.926 -12.8316 0.912077 0 0 -617 PRESSURE: 624200 -11743 -75.5722 -209.811 -75.5722 -11315.8 413.976 -226.215 386.213 -13141.7 GPRESSURE: 624200 793.342 -104.846 -221.181 -148.45 779.786 235.125 -214.824 264.923 -1157.24 PRESSAVG: 624200 515.927 -70.2259 188.329 -70.2259 617.111 25.4969 176.247 -5.80826 -1147.37 GPRESSAVG: 624200 515.708 -78.1373 185.07 -58.6059 617.8 31.36 188.544 -6.82775 -1149.24 ENERGY: 624200 6377.8642 12200.0913 5022.5333 263.5616 -113318.2780 1100.3664 7.7592 0.0000 35117.0415 -53229.0603 307.6737 -88346.1019 -53048.2905 308.1198 -12066.8180 138.6280 454706.3070 -4.7784 -5.2444 LDB: ============= START OF LOAD BALANCING ============== 14252.1 LDB: ============== END OF LOAD BALANCING =============== 14252.1 SMD 624300 -6.83358 -12.9312 0.418443 0 0 -445.862 PRESSURE: 624300 -11581.5 71.1431 359.036 71.1431 -11333.7 235.068 346.323 201.005 -13195.5 GPRESSURE: 624300 829.278 1.08469 271.412 177.881 942.512 109.19 244.144 285.149 -1057.68 PRESSAVG: 624300 532.246 -81.1611 162.919 -81.1611 631.66 86.1085 149.105 53.0397 -1166.21 GPRESSAVG: 624300 525.304 -79.8319 160.636 -67.9599 634.573 73.4935 133.583 48.1117 -1164.27 ENERGY: 624300 6323.9806 12154.7932 5022.1368 234.3573 -113561.7691 1372.3361 7.5676 0.0000 35186.2330 -53260.3645 308.2799 -88446.5974 -53069.9537 308.3296 -12036.9409 238.0375 454334.6543 -0.7679 -1.4639 LDB: ============= START OF LOAD BALANCING ============== 14254.4 LDB: TIME 14254.4 LOAD: AVG 1.57342 MAX 1.63837 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29482 LDB: TIME 14254.4 LOAD: AVG 1.57342 MAX 1.63837 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29482 LDB: ============== END OF LOAD BALANCING =============== 14254.4 SMD 624400 -7.07787 -12.8318 0.171892 0 0 -360.558 PRESSURE: 624400 -12148.7 -36.3152 336.619 -36.3152 -11847.9 -445.732 330.863 -475.423 -13430.6 GPRESSURE: 624400 160.706 -120.831 269.598 -137.59 385.805 -250.413 400.514 -3.13611 -1483.46 PRESSAVG: 624400 496.903 12.8534 199.569 12.8534 716.737 56.4974 186.51 24.1958 -1182.77 GPRESSAVG: 624400 503.965 19.2076 204.074 -2.75015 710.476 62.6443 182.666 32.1419 -1180.49 ENERGY: 624400 6301.2396 12134.4302 4969.3482 250.4655 -113334.7247 1094.6691 3.9104 0.0000 35298.2223 -53282.4395 309.2611 -88580.6617 -53098.2761 308.7625 -12475.7303 -312.3174 454908.8267 10.2899 11.3154 SMD 624500 -7.08792 -12.8312 0.330007 0 0 -415.834 PRESSURE: 624500 -11728 50.4061 262.336 50.4061 -11278.3 -382.57 261.49 -405.941 -13070.6 GPRESSURE: 624500 892.916 35.303 52.1546 69.7075 1408.91 -105.692 171.207 -232.423 -541.159 PRESSAVG: 624500 549.133 -101.806 141.748 -101.806 706.668 -13.7789 141.104 -41.3246 -1251.05 GPRESSAVG: 624500 544.548 -101.7 145.723 -97.3385 716.277 -18.7796 135.292 -34.0262 -1246.3 ENERGY: 624500 6229.8708 12090.6009 4949.4656 253.9165 -113693.8770 1514.8967 3.7660 0.0000 35294.1228 -53357.2376 309.2252 -88651.3604 -53162.6439 309.0099 -12025.6156 586.8890 453382.1534 1.5849 4.8405 SMD 624600 -6.98933 -13.1155 0.509427 0 0 -478.511 PRESSURE: 624600 -12152 -229.595 113.762 -229.595 -11558.7 -263.498 117.268 -294.252 -13462.2 GPRESSURE: 624600 431.534 -227.105 92.6387 3.95492 684.026 -14.517 112.718 -41.8339 -1355.74 PRESSAVG: 624600 562.556 -53.9101 123.215 -53.9101 613.104 -13.5228 123.546 -35.5107 -1244.31 GPRESSAVG: 624600 571.976 -40.8309 127.732 -55.866 600.467 -11.6693 130.369 -43.3691 -1253.83 ENERGY: 624600 6330.4306 12292.0476 4994.1722 270.9903 -113181.7818 945.3025 3.3496 0.0000 34996.4410 -53349.0481 306.6171 -88345.4891 -53167.5004 307.5502 -12390.9445 -80.0600 454443.1922 -22.8824 -27.1282 SMD 624700 -6.97298 -12.8985 0.410724 0 0 -444.57 PRESSURE: 624700 -11479.6 -214.717 -247.675 -214.717 -11063.6 -57.6715 -239.684 -94.6858 -13489.7 GPRESSURE: 624700 611.067 5.7491 -119.941 -17.6725 1134.66 -46.672 -73.9488 -22.1002 -1608.12 PRESSAVG: 624700 502.623 28.9164 146.891 28.9164 792.286 -40.931 149.403 -74.6964 -1292.24 GPRESSAVG: 624700 489.648 18.4929 141.317 36.1661 791.689 -44.5276 152.079 -78.6514 -1287.83 ENERGY: 624700 6365.6483 12199.3639 4984.6027 248.3784 -113486.9202 1299.4940 4.8498 0.0000 35070.2082 -53314.3748 307.2634 -88384.5830 -53138.8904 307.8472 -12010.9454 45.8683 455419.7206 0.8900 -2.1658 SMD 624800 -7.36215 -13.2057 0.426312 0 0 -450.332 PRESSURE: 624800 -12087.2 4.94887 -38.8974 4.94887 -11078.6 45.5229 -25.6229 5.11014 -12974.1 GPRESSURE: 624800 398.552 1.87292 84.3398 -105.715 908.565 191.239 220.941 224.943 -1218.32 PRESSAVG: 624800 445.335 -68.0014 91.714 -68.0014 658.935 14.1427 103.007 -26.27 -1103.32 GPRESSAVG: 624800 450.822 -61.9292 86.8088 -77.7701 662.379 26.8048 111.556 -27.8108 -1101.5 ENERGY: 624800 6254.9536 12193.6696 4980.5930 251.3666 -113693.2934 1395.0854 6.8662 0.0000 35358.9072 -53251.8517 309.7928 -88610.7589 -53067.4769 308.2584 -12046.6319 29.5973 455869.9204 0.3155 3.9007 SMD 624900 -6.80133 -12.8678 0.389351 0 0 -437.84 PRESSURE: 624900 -11527.2 -56.5844 -125.784 -56.5844 -10834.7 144.196 -116.666 105.852 -13080.5 GPRESSURE: 624900 912.037 -123.595 -90.0876 72.6823 1019.86 138.262 -107.863 54.4282 -888.478 PRESSAVG: 624900 479.038 -46.9922 173.905 -46.9922 691.755 151.979 184.024 111.415 -1174.67 GPRESSAVG: 624900 478.897 -53.7904 173.551 -47.2545 692.952 149.843 176.855 109.627 -1171.56 ENERGY: 624900 6358.6901 12164.7733 5038.5960 248.4330 -113883.6603 1603.4895 6.3833 0.0000 35150.2846 -53313.0105 307.9649 -88463.2950 -53130.0788 308.1414 -11814.1407 347.8079 454457.5323 -1.2921 0.0965 SMD 625000 -7.2699 -12.9154 0.171364 0 0 -362.459 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 625000 -12052.5 -427.047 381.713 -427.047 -11582.9 322.129 395.158 284.933 -13245.4 GPRESSURE: 625000 335.263 -272.617 185.897 -267.077 311.099 132.343 190.589 228.588 -1107.38 PRESSAVG: 625000 586.434 -35.7946 130.636 -35.7946 587.895 113.596 140.902 80.2345 -1179.01 GPRESSAVG: 625000 587.432 -34.7653 132.166 -35.1511 587.505 97.6427 134.472 85.3125 -1181.6 TIMING: 625000 CPU: 14261.7, 0.0228203/step Wall: 14261.7, 0.0228203/step, 34.0719 hours remaining, 176.097656 MB of memory 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 6303.7251 12253.0497 5035.3159 256.1115 -113426.4072 1206.6706 6.9669 0.0000 35053.1942 -53311.3731 307.1143 -88364.5674 -53124.9333 308.6783 -12293.6148 -153.6727 455269.5446 -1.5602 -2.2193 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 -6.86891 -12.9216 0.395931 0 0 -440.82 PRESSURE: 625100 -11460.3 -129.627 311.434 -129.627 -11465.6 242.688 317.969 209.819 -13638.5 GPRESSURE: 625100 826.227 -94.0534 157.072 -231.198 903.383 302.132 167.172 276.511 -1091.21 PRESSAVG: 625100 523.949 -80.3671 138.572 -80.3671 629.979 51.2086 145.902 15.5278 -1133.93 GPRESSAVG: 625100 526.203 -81.6629 139.556 -84.726 633.737 64.0029 147.018 5.66246 -1131.22 ENERGY: 625100 6324.7924 12166.2040 4972.7696 236.6648 -113680.2684 1376.1010 6.6336 0.0000 35189.4631 -53407.6399 308.3082 -88597.1030 -53227.0006 307.4007 -12188.1118 212.7987 454498.7683 6.6661 9.5718 SMD 625200 -7.07979 -12.7432 0.544045 0 0 -492.622 PRESSURE: 625200 -12214.8 176.496 197.486 176.496 -12098.2 98.1059 200.512 64.3614 -13742.4 GPRESSURE: 625200 213.32 57.9726 -13.8068 6.55623 437.389 227.29 -35.3353 137.435 -1280.38 PRESSAVG: 625200 461.965 -105.374 71.5877 -105.374 600.265 171.64 75.4281 140.069 -1064.04 GPRESSAVG: 625200 469.878 -107.16 68.6819 -108.904 602.531 168.238 85.6902 144.418 -1072.39 ENERGY: 625200 6332.3412 12120.6861 4987.7649 217.0064 -113320.3497 1103.6665 8.1643 0.0000 35178.5722 -53372.1482 308.2128 -88550.7204 -53188.3133 308.0628 -12685.1138 -209.8906 454494.3677 -0.6027 0.0074 SMD 625300 -7.01591 -12.7978 0.448221 0 0 -459.68 PRESSURE: 625300 -11028.3 -249.445 168.949 -249.445 -11720.4 198.816 163.488 169.161 -13193.6 GPRESSURE: 625300 1265.86 -78.155 229.973 -102.429 971.649 119.53 68.9143 46.2401 -1057.43 PRESSAVG: 625300 572.9 58.0825 94.6902 58.0825 651.984 179.298 95.2255 146.51 -1173.13 GPRESSAVG: 625300 562.945 58.7448 105.581 57.8169 639.847 179.33 82.0651 150.545 -1169.94 ENERGY: 625300 6323.3345 12154.0358 5042.8377 262.2967 -113850.7026 1488.5973 5.6159 0.0000 35125.2527 -53448.7320 307.7456 -88573.9847 -53266.1187 307.5629 -11980.7460 393.3583 452865.5364 17.2519 10.9518 SMD 625400 -7.04941 -12.7502 0.331788 0 0 -419.579 PRESSURE: 625400 -11494.4 -163.229 358.485 -163.229 -11771.2 229.971 359.397 198.797 -13502 GPRESSURE: 625400 857.305 99.9869 297.432 -8.33634 611.47 27.114 357.685 -209.772 -1169.58 PRESSAVG: 625400 630.089 -76.4125 170.804 -76.4125 695.061 70.0484 171.269 37.919 -1283.44 GPRESSAVG: 625400 634.969 -73.7474 152.633 -63.0842 694.281 68.8106 180.599 38.1611 -1282.18 ENERGY: 625400 6342.4347 12300.9860 5034.6251 244.0138 -113779.7861 1394.8768 5.7872 0.0000 35044.2658 -53412.7966 307.0361 -88457.0624 -53227.7396 308.3055 -12255.8599 99.7333 453516.8616 13.9040 15.6885 SMD 625500 -7.27056 -12.8812 0.194513 0 0 -372.238 PRESSURE: 625500 -12116.4 373.951 154.207 373.951 -11613.2 12.9745 165.397 -18.6001 -13653.3 GPRESSURE: 625500 185.214 137.032 207.322 196.642 157.09 84.3171 229.742 -21.2469 -1732.5 PRESSAVG: 625500 630.209 -122.516 87.9079 -122.516 652.059 119.56 97.4709 86.8442 -1224.13 GPRESSAVG: 625500 629.738 -122.08 97.1788 -126.117 653.327 118.968 94.4842 83.5731 -1228.81 ENERGY: 625500 6265.5841 12253.2568 5049.8072 254.7474 -113318.3103 980.9537 6.0339 0.0000 35160.2372 -53347.6898 308.0521 -88507.9271 -53163.9299 308.5636 -12460.9441 -463.3974 454532.6817 19.3803 18.0852 SMD 625600 -6.87423 -12.7932 0.292173 0 0 -406.512 PRESSURE: 625600 -11505.3 555.577 135.586 555.577 -10755.7 106.058 136.405 69.5023 -12419.9 GPRESSURE: 625600 862.173 271.501 144.339 240.672 1265.14 125.642 275.288 32.0665 -231.953 PRESSAVG: 625600 630.378 55.8808 66.1898 55.8808 598.308 140.487 68.7509 105.77 -1210.32 GPRESSAVG: 625600 628.401 52.1196 68.7777 59.1432 602.995 139.196 69.4914 113.115 -1208.24 ENERGY: 625600 6265.2126 12294.8515 5065.2571 250.4768 -113492.0395 1273.9331 5.7278 0.0000 35036.8035 -53299.7771 306.9707 -88336.5806 -53116.6349 308.5233 -11560.2851 631.7884 453289.9360 6.1216 7.7184 SMD 625700 -7.02114 -12.7216 0.376437 0 0 -436.133 PRESSURE: 625700 -11082.5 -211.123 42.8943 -211.123 -11714.4 130.936 35.3117 99.1312 -12844.9 GPRESSURE: 625700 1002.45 -216.008 130.638 -208.796 677.678 172.305 137.482 91.9182 -598.584 PRESSAVG: 625700 580.158 -66.5716 -23.2061 -66.5716 582.787 236.25 -26.837 199.947 -1219.17 GPRESSAVG: 625700 571.283 -49.3549 -32.0916 -68.9248 587.096 243.436 -21.5254 182.502 -1207.77 ENERGY: 625700 6358.2142 12169.8759 5073.3251 253.3414 -113757.6477 1399.3558 6.3960 0.0000 35161.1758 -53335.9637 308.0604 -88497.1394 -53154.1473 308.1362 -11880.6011 360.5156 453466.7348 -18.7422 -16.4641 SMD 625800 -6.97869 -12.7794 0.316794 0 0 -415.76 PRESSURE: 625800 -11340.5 -215.911 286.803 -215.911 -11736.1 -102.928 283.983 -119.299 -13277.6 GPRESSURE: 625800 705.72 -186.055 189.952 -199.583 657.235 4.40313 239.406 -17.6325 -1096.69 PRESSAVG: 625800 589.975 -78.336 39.5759 -78.336 545.73 136.175 35.0565 108.977 -1114.04 GPRESSAVG: 625800 599.512 -93.4735 34.5604 -75.5205 544.161 127.155 25.4546 125.182 -1122.11 ENERGY: 625800 6298.8051 12109.5202 5053.5368 265.6547 -113546.9317 1278.3144 5.2619 0.0000 35181.0176 -53354.8210 308.2342 -88535.8386 -53166.8986 308.6443 -12118.0872 88.7546 453970.8618 7.2231 7.1891 SMD 625900 -6.8666 -12.6411 0.7362 0 0 -561.807 PRESSURE: 625900 -12491.6 -429.769 197.708 -429.769 -12354.9 -66.3216 196.098 -89.5755 -14355.6 GPRESSURE: 625900 77.0073 -179.964 207.502 -179.539 174.533 -136.776 181.607 -45.4135 -1943.99 PRESSAVG: 625900 611.257 -82.6717 11.4067 -82.6717 592.342 40.2692 8.94888 18.3079 -1262.03 GPRESSAVG: 625900 606.595 -71.9238 22.3826 -85.023 596.11 45.7449 4.80975 17.3598 -1253.25 ENERGY: 625900 6297.8388 12070.9076 4973.5189 267.8998 -113151.8421 983.6233 6.2251 0.0000 35260.8573 -53290.9713 308.9337 -88551.8286 -53108.0343 308.7160 -13067.3477 -564.1500 454945.0808 -19.4769 -16.8488 SMD 626000 -7.19795 -12.7516 0.506585 0 0 -482.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 626000 -12442.4 3.34471 457.233 3.34471 -11149 -177.227 453.472 -195.368 -13182.6 GPRESSURE: 626000 379.422 21.8196 295.793 37.2239 1114.92 -13.3405 258.918 -168.377 -971.051 PRESSAVG: 626000 440.689 -53.9882 -11.8161 -53.9882 659.301 127.552 -14.954 106.132 -1222.21 GPRESSAVG: 626000 442.883 -58.8327 -8.95778 -53.9677 657.602 136.746 -8.60847 101.036 -1228.06 TIMING: 626000 CPU: 14284.5, 0.0228018/step Wall: 14284.5, 0.0228018/step, 34.038 hours remaining, 176.097656 MB of memory 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 6423.1633 12236.8206 4993.2256 249.7101 -113729.5374 1402.7679 7.8704 0.0000 35182.5806 -53233.3989 308.2479 -88415.9796 -53060.4765 308.9967 -12258.0165 174.4309 453727.0161 -40.7389 -42.5263 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 -6.95033 -12.9834 0.520882 0 0 -487.702 PRESSURE: 626100 -11950.9 -117.252 143.862 -117.252 -11888.7 -13.3672 144.846 -40.7241 -13275.1 GPRESSURE: 626100 415.404 60.3068 -0.791529 -54.1033 538.864 212.729 -109.31 29.2791 -1202.22 PRESSAVG: 626100 464.33 -31.7612 47.4639 -31.7612 789.37 111.826 46.0411 89.4994 -1210.09 GPRESSAVG: 626100 464.337 -45.4104 43.5968 -38.1043 784.839 106.841 43.2939 91.0781 -1215.71 ENERGY: 626100 6389.6311 12165.6839 5044.3267 264.8055 -113364.2653 1099.6604 5.2212 0.0000 35115.8190 -53279.1174 307.6630 -88394.9364 -53098.6872 308.3744 -12371.5603 -82.6515 453869.3726 14.5374 11.1553 SMD 626200 -7.00775 -12.9031 0.637417 0 0 -528.533 PRESSURE: 626200 -11686.7 70.8726 335.166 70.8726 -11635.2 -49.3505 324.977 -72.856 -13621.3 GPRESSURE: 626200 700.566 171.269 150.874 -64.1462 789.57 -49.5539 106.63 -53.5637 -1202.87 PRESSAVG: 626200 496.368 -42.5851 35.918 -42.5851 694.068 156.317 31.7776 131.652 -1143.12 GPRESSAVG: 626200 489.902 -23.5145 35.7395 -45.0878 691.879 143.302 36.1709 132.657 -1141.83 ENERGY: 626200 6308.5037 12253.2241 4950.0374 229.8723 -113386.5422 1318.9616 4.0002 0.0000 35121.9291 -53200.0138 307.7165 -88321.9429 -53014.4219 308.7958 -12314.4132 95.7564 453738.8100 15.7733 13.3182 SMD 626300 -6.66495 -12.8361 0.53367 0 0 -492.839 PRESSURE: 626300 -11635.7 -72.9522 167.585 -72.9522 -12005.4 -90.1192 171.62 -122.492 -13384.5 GPRESSURE: 626300 678.396 -74.3638 137.498 -147.842 230.678 -50.9745 160.253 -87.3792 -1217.74 PRESSAVG: 626300 477.147 1.85678 62.5871 1.85678 718.649 159.979 57.4759 128.472 -1158.03 GPRESSAVG: 626300 486.166 -7.39929 74.4042 11.3059 715.544 166.727 54.4238 125.036 -1161.53 ENERGY: 626300 6377.7902 12255.7062 5010.6772 236.9897 -113341.7252 1151.5219 5.2537 0.0000 35081.2099 -53222.5763 307.3597 -88303.7863 -53042.3947 308.4884 -12341.8340 -102.8884 454307.8090 12.5885 13.3921 SMD 626400 -6.77479 -12.5796 0.639477 0 0 -529.943 PRESSURE: 626400 -11381 -133.997 161.444 -133.997 -11325.5 -402.991 153.416 -426.879 -12974.8 GPRESSURE: 626400 900.741 83.8714 146.025 -17.8097 971.407 -53.0547 -34.3245 -66.7172 -872.353 PRESSAVG: 626400 596.409 12.3798 105.254 12.3798 685.235 140.282 98.7087 115.147 -1261.8 GPRESSAVG: 626400 586.385 16.7731 95.8068 4.95715 687.866 140.26 105.741 115.708 -1257.15 ENERGY: 626400 6335.0802 12217.2870 4945.5595 261.2583 -113795.6340 1406.7166 3.9846 0.0000 35475.0644 -53150.6834 310.8105 -88625.7478 -52967.9218 309.7041 -11893.7752 333.2649 453397.3716 6.6144 5.7010 SMD 626500 -6.7911 -12.715 0.6041 0 0 -518.001 PRESSURE: 626500 -11629.1 -132.029 235.351 -132.029 -11627.2 469.012 228.097 444.134 -13647.6 GPRESSURE: 626500 555.411 147.798 274.233 -144.021 521.696 232.768 396.844 85.8552 -1574.46 PRESSAVG: 626500 608.073 -154.13 238.529 -154.13 622.067 102.16 236.65 76.5707 -1213.65 GPRESSAVG: 626500 610.332 -165.582 228.313 -152.075 622.392 98.925 230.767 80.3695 -1210.4 ENERGY: 626500 6297.6682 12215.7861 5047.5762 255.7633 -113421.0421 1078.6721 4.0453 0.0000 35358.1880 -53163.3429 309.7865 -88521.5309 -52976.8272 309.7257 -12301.3195 -165.7836 454185.9869 5.4952 7.4399 SMD 626600 -6.81302 -12.7953 0.594357 0 0 -514.963 PRESSURE: 626600 -11599.3 -458.775 248.129 -458.775 -11980.8 215.754 251.096 180.787 -13067.7 GPRESSURE: 626600 337.558 -282.23 382.833 -100.228 244.022 193.673 294.42 23.9601 -1432.75 PRESSAVG: 626600 621.663 -64.7537 207.788 -64.7537 556.266 200.943 208.42 164.735 -1123.58 GPRESSAVG: 626600 618.581 -46.4568 213.046 -63.9894 561.332 200.44 211.678 152.134 -1127.81 ENERGY: 626600 6387.2670 12200.5708 5043.1590 244.6583 -113210.5568 945.4116 4.8498 0.0000 35143.1720 -53241.4684 307.9026 -88384.6404 -53050.9712 309.2510 -12215.9322 -283.7221 455002.5590 18.1176 17.3684 SMD 626700 -6.91433 -12.6509 0.293236 0 0 -410.703 PRESSURE: 626700 -11285.6 -153.389 131.881 -153.389 -11149.7 183.774 140.922 144.114 -13339.6 GPRESSURE: 626700 440.2 -204.456 186.716 -305.94 528.331 341.302 147.222 -5.7773 -1527.65 PRESSAVG: 626700 530.081 -149.906 225.374 -149.906 586.649 69.5714 232.652 32.5216 -1104.82 GPRESSAVG: 626700 536.089 -168.32 222.491 -135.702 573.069 73.8577 232.922 48.0537 -1104.42 ENERGY: 626700 6419.6110 12279.5781 4993.2308 241.3906 -113105.4252 1076.0494 5.8155 0.0000 34820.4266 -53269.3232 305.0749 -88089.7498 -53087.8852 307.9705 -11924.9403 -186.3736 455730.4038 3.9686 1.5795 SMD 626800 -6.65082 -12.5932 0.456464 0 0 -467.755 PRESSURE: 626800 -11506 -394.905 -268.97 -394.905 -11405.6 398.555 -263.311 364.672 -13432.8 GPRESSURE: 626800 424.786 -350.405 -179.588 -342.057 870.558 277.086 -170.925 188.22 -1518.5 PRESSAVG: 626800 485.42 -102.013 22.6871 -102.013 613.059 151.479 29.0675 114.244 -1140.56 GPRESSAVG: 626800 483.624 -88.7585 33.4249 -124.583 628.953 152.545 19.822 105.635 -1136.34 ENERGY: 626800 6438.3281 12209.3618 5040.9718 260.8736 -113539.0253 1196.9308 5.5653 0.0000 35111.9727 -53275.0211 307.6293 -88386.9938 -53091.3028 308.5034 -12114.7839 -74.3870 455009.2593 -14.0289 -7.9201 SMD 626900 -6.93239 -13.0162 0.474401 0 0 -474.333 PRESSURE: 626900 -11694.4 -77.937 130.961 -77.937 -11653.4 225.931 137.796 198.657 -13165.5 GPRESSURE: 626900 435.837 139.234 144.502 -41.7271 691.514 154.945 206.986 102.617 -1196.93 PRESSAVG: 626900 503.651 -138.861 38.2705 -138.861 539.616 172.62 45.5712 141.016 -1029.51 GPRESSAVG: 626900 504.46 -141.598 36.7717 -125.942 548.354 175.045 47.4966 149 -1033.51 ENERGY: 626900 6482.2861 12293.2564 5026.4405 222.7987 -113822.4620 1323.0223 4.6590 0.0000 35410.3159 -53059.6831 310.2432 -88469.9990 -52872.3156 309.5122 -12171.1067 -23.1943 453428.8327 4.5871 6.4350 SMD 627000 -7.18247 -12.4686 0.737277 0 0 -566.003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 627000 -11867.7 -95.3001 75.2537 -95.3001 -11642.9 133.905 73.299 105.285 -13321.3 GPRESSURE: 627000 655.228 -38.5494 216.401 26.0172 882.992 167.632 181.903 96.6791 -1040.2 PRESSAVG: 627000 548.506 -87.9164 111.315 -87.9164 656.392 69.2015 112.334 42.1187 -1185.08 GPRESSAVG: 627000 552.38 -92.3646 105.567 -92.4702 644.75 68.7619 121.907 45.7321 -1178.5 TIMING: 627000 CPU: 14307.5, 0.0229395/step Wall: 14307.5, 0.0229395/step, 34.2372 hours remaining, 176.097656 MB of memory 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 6376.8931 12293.6198 5027.7464 261.3580 -113439.6908 1229.1287 3.8069 0.0000 35161.4883 -53085.6496 308.0631 -88247.1379 -52909.0550 309.6696 -12277.3201 166.0070 453800.9699 6.6067 6.2113 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 -6.77728 -12.6769 0.525986 0 0 -492.949 PRESSURE: 627100 -12337.7 -418.935 68.1274 -418.935 -12485.5 152.812 69.5689 117.172 -13894.3 GPRESSURE: 627100 49.3858 -135.837 -73.9417 -174.913 181.49 29.5916 31.3755 -21.8598 -1747.05 PRESSAVG: 627100 539.755 -73.3156 104.073 -73.3156 633.215 120.695 105.916 88.9695 -1195.28 GPRESSAVG: 627100 544.278 -62.3472 99.7456 -68.3175 631.974 113.563 106.876 86.1131 -1201.84 ENERGY: 627100 6462.4182 12268.1858 5012.8094 254.9957 -113489.4494 1034.3299 4.6233 0.0000 35433.5422 -53018.5450 310.4467 -88452.0871 -52833.0650 310.2110 -12905.8346 -505.3919 454373.0496 -7.4375 -8.5305 SMD 627200 -6.79885 -12.65 0.69501 0 0 -552.014 PRESSURE: 627200 -11779.9 -80.339 184.049 -80.339 -11544.6 5.55129 184.523 -33.5 -12910.6 GPRESSURE: 627200 710.534 60.1857 -21.5646 -46.223 762.945 132.168 -17.2538 168.954 -947.357 PRESSAVG: 627200 605.304 -96.9152 143.918 -96.9152 629.73 117.356 145.032 78.3113 -1197.53 GPRESSAVG: 627200 598.366 -108.731 146.326 -97.2593 622.108 117.885 140.252 81.1327 -1192.85 ENERGY: 627200 6332.7480 12400.3419 5079.6280 243.9088 -113673.2584 1234.3622 5.0341 0.0000 35255.5191 -53121.7164 308.8869 -88377.2355 -52936.9414 309.6141 -12078.3709 175.3738 454392.4227 12.5015 9.2091 SMD 627300 -6.4913 -12.69 0.61724 0 0 -525.345 PRESSURE: 627300 -11722.4 -173.938 547.744 -173.938 -11684.4 170.571 555.725 127.808 -13074.8 GPRESSURE: 627300 574.413 -296.672 422.382 -20.5162 680.402 276.604 356.238 355.57 -916.75 PRESSAVG: 627300 638.357 -56.8583 157.73 -56.8583 519.488 117.07 160.406 74.1897 -1202.22 GPRESSAVG: 627300 640.392 -57.4081 158.357 -67.8304 533.314 117.095 160.939 70.1306 -1210.02 ENERGY: 627300 6408.9809 12266.9625 4975.9440 255.4638 -113796.7158 1346.1629 4.6590 0.0000 35402.8419 -53135.7007 310.1777 -88538.5426 -52950.6814 309.5726 -12160.5251 112.6887 453693.5240 -14.7934 -12.1047 SMD 627400 -6.79816 -12.8205 0.811511 0 0 -593.181 PRESSURE: 627400 -11585.4 133.94 -276.285 133.94 -11436.6 203.535 -279.067 164.634 -13411.2 GPRESSURE: 627400 515.498 5.78109 -110.045 -166.283 513.887 205.407 -32.357 208.139 -1482.23 PRESSAVG: 627400 577.213 -16.3657 47.9214 -16.3657 587.922 166.669 47.1331 129.084 -1185.73 GPRESSAVG: 627400 580.987 -12.6023 53.032 -18.8391 588.575 165.84 58.5273 127.66 -1190.83 ENERGY: 627400 6447.3668 12118.1863 5067.0323 246.4316 -113280.6504 944.1646 5.7404 0.0000 35322.7951 -53128.9333 309.4764 -88451.7284 -52944.1152 309.5672 -12144.4253 -150.9496 454547.8852 -6.8636 -7.0890 SMD 627500 -6.7903 -12.8578 0.967574 0 0 -647.744 PRESSURE: 627500 -11409.1 346.792 283.639 346.792 -11601.7 143.083 281.23 99.8966 -13466.7 GPRESSURE: 627500 710.323 1.66596 323.129 -146.016 498.592 210.657 189.959 184.721 -1402.26 PRESSAVG: 627500 570.816 -64.7894 58.3046 -64.7894 592.789 160.309 55.6916 119.702 -1206.21 GPRESSAVG: 627500 565.899 -75.7413 68.7148 -57.0024 586.112 158.613 40.328 114.693 -1199.13 ENERGY: 627500 6392.5017 12262.8668 5078.3774 243.4246 -113553.1062 1177.9034 6.7513 0.0000 35242.8101 -53148.4708 308.7756 -88391.2809 -52963.2547 309.2199 -12159.1758 -64.4471 454409.1992 -14.2028 -15.7061 SMD 627600 -6.7551 -12.6823 1.08814 0 0 -689.977 PRESSURE: 627600 -11953.8 153.478 -23.3471 153.478 -11681.1 133.913 -26.6721 92.4202 -13695.1 GPRESSURE: 627600 256.096 -81.9876 146.819 49.3783 628.803 193.286 92.137 5.22602 -1454.73 PRESSAVG: 627600 477.917 30.9281 38.2775 30.9281 625.612 25.666 39.9851 -19.2684 -1145.87 GPRESSAVG: 627600 478.987 44.6097 28.6364 30.9366 626.651 23.9832 49.555 -10.9813 -1141.46 ENERGY: 627600 6377.0518 12389.5443 5040.2440 252.4501 -113544.9218 1300.3305 6.4574 0.0000 35103.5065 -53075.3373 307.5551 -88178.8438 -52887.7793 309.2918 -12443.3235 -189.9433 455271.6512 -14.1150 -11.9421 SMD 627700 -6.92107 -12.7974 0.816866 0 0 -596.083 PRESSURE: 627700 -11320.2 -27.1147 -61.9863 -27.1147 -11537.5 -33.4858 -64.8744 -66.033 -12904.1 GPRESSURE: 627700 1023.2 82.3921 122.791 132.954 836.647 -50.4239 -65.3688 -77.8486 -536.245 PRESSAVG: 627700 642.737 14.4109 100.019 14.4109 591.666 66.0089 99.2554 27.6723 -1168.41 GPRESSAVG: 627700 638.119 18.5811 106.369 15.9517 601.092 62.5635 89.3411 28.9621 -1170.36 ENERGY: 627700 6303.8508 12199.9976 5014.6648 254.7087 -113569.0995 1374.4898 5.1076 0.0000 35265.9885 -53150.2918 308.9787 -88416.2803 -52966.0228 309.3175 -11920.6168 441.1999 454877.1124 21.9979 22.9504 SMD 627800 -6.82057 -12.8445 0.848393 0 0 -607.383 PRESSURE: 627800 -11863.1 -121.313 -18.1226 -121.313 -12108.7 226.203 -24.8666 207.696 -13379.7 GPRESSURE: 627800 553.577 -69.1651 220.446 -45.3234 168.972 289.282 28.4931 67.7363 -1100.8 PRESSAVG: 627800 569.725 -30.1641 56.0441 -30.1641 573.165 72.4277 48.2925 47.5374 -1143.44 GPRESSAVG: 627800 574.971 -35.3813 53.2959 -27.68 559.448 81.0194 58.8581 32.0318 -1145.09 ENERGY: 627800 6427.6140 12258.5689 5059.9904 264.8897 -113742.2747 1320.6014 4.0685 0.0000 35185.9076 -53220.6342 308.2770 -88406.5418 -53039.4737 308.9497 -12450.4961 -126.0830 454648.7422 -0.1835 -3.5569 SMD 627900 -6.94811 -13.073 0.552784 0 0 -505.037 PRESSURE: 627900 -11447.6 -467.432 5.56127 -467.432 -11311.6 114.279 7.4098 93.4099 -13419.3 GPRESSURE: 627900 556.019 -91.3925 121.315 -415.032 715.257 47.475 180.491 136.332 -1255.76 PRESSAVG: 627900 625.311 -55.5523 117.781 -55.5523 573.508 93.1291 115.751 71.033 -1169.1 GPRESSAVG: 627900 618.185 -50.3511 118.785 -57.6524 574.69 95.6636 113.615 76.501 -1166.11 ENERGY: 627900 6356.2491 12354.8265 5036.7855 251.3957 -113329.7705 1090.5965 4.2369 0.0000 35040.6725 -53195.0078 307.0046 -88235.6803 -53010.9450 308.9420 -12059.5056 5.1711 455058.8862 9.9072 8.9199 SMD 628000 -6.74192 -12.8929 0.670509 0 0 -546.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 628000 -11590.3 -259.621 409.1 -259.621 -11701.3 195.87 409.62 170.573 -13165.3 GPRESSURE: 628000 604.438 -242.97 405.433 -157.862 418.072 321.936 412.016 151.223 -1027.59 PRESSAVG: 628000 507.746 -84.6883 52.3606 -84.6883 564.901 152.852 54.4176 131.483 -1043.56 GPRESSAVG: 628000 510.711 -96.8764 39.2571 -78.8695 569.049 150.253 46.2737 142.691 -1040.29 TIMING: 628000 CPU: 14330.5, 0.0230273/step Wall: 14330.5, 0.0230273/step, 34.3618 hours remaining, 176.097656 MB of memory 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 6358.0773 12323.7734 5005.0115 247.6965 -113694.8641 1159.3461 3.5364 0.0000 35368.3008 -53229.1221 309.8751 -88597.4230 -53039.4090 309.0662 -12152.2928 -1.6920 454991.1079 9.6967 13.1583 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 -6.93589 -13.0503 0.38911 0 0 -448.873 PRESSURE: 628100 -11998.9 -328.518 -11.3588 -328.518 -12488.5 127.421 -22.5806 101.002 -13728 GPRESSURE: 628100 335.985 -126.635 -68.5857 -118.177 48.9334 213.107 125.09 122.495 -1370.88 PRESSAVG: 628100 599.679 -110.908 -34.1077 -110.908 583.288 77.8695 -41.696 53.6297 -1096.12 GPRESSAVG: 628100 603.661 -97.0927 -27.2895 -120.263 581.295 70.5688 -37.3997 58.1223 -1105.38 ENERGY: 628100 6383.9888 12227.4473 5004.1530 246.6055 -113538.9151 1185.1864 4.8258 0.0000 35326.7724 -53159.9359 309.5112 -88486.7083 -52976.0490 309.2023 -12738.4687 -328.6545 454411.1195 28.9494 26.5241 SMD 628200 -7.17923 -12.8513 0.436695 0 0 -465.751 PRESSURE: 628200 -11246.9 -458.104 197.089 -458.104 -11163.3 -295.507 187.01 -318.819 -12571.5 GPRESSURE: 628200 1185.31 -4.86585 108.223 -198.756 1011.73 -46.6343 130.073 -175.507 -824.241 PRESSAVG: 628200 614.81 -108.442 80.7317 -108.442 507.318 90.0986 74.1459 62.9468 -1111.37 GPRESSAVG: 628200 615.336 -108.617 85.7832 -97.3762 507.304 101.861 77.5773 53.2026 -1106.77 ENERGY: 628200 6313.4890 12271.2187 5077.1397 262.9604 -113726.8361 1500.1837 4.5361 0.0000 35149.6274 -53147.6811 307.9592 -88297.3085 -52954.6273 308.9926 -11660.5653 457.5996 453718.1787 3.5873 5.2913 LDB: ============= START OF LOAD BALANCING ============== 14343.8 LDB: ============== END OF LOAD BALANCING =============== 14343.8 SMD 628300 -6.49811 -12.7932 0.506349 0 0 -490.296 PRESSURE: 628300 -12460.8 -309.012 570.35 -309.012 -12427.5 26.1554 577.384 -12.0924 -13142.6 GPRESSURE: 628300 -177.454 -130.843 382.914 -151.945 -115.125 -47.0353 404.977 69.0451 -1193.45 PRESSAVG: 628300 571.364 -88.6396 144.432 -88.6396 375.938 -49.031 140.391 -76.6408 -1037.54 GPRESSAVG: 628300 567.746 -102.871 135.335 -94.8606 376.51 -52.3271 127.719 -75.2359 -1036.07 ENERGY: 628300 6407.2660 12188.3059 5016.2841 237.1438 -113500.5652 1189.3768 4.3626 0.0000 35280.5611 -53177.2649 309.1063 -88457.8260 -52990.6292 309.3295 -12676.9536 -495.3423 455169.5564 -30.0793 -30.6047 LDB: ============= START OF LOAD BALANCING ============== 14346.1 LDB: TIME 14346.1 LOAD: AVG 1.5697 MAX 1.61504 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28927 LDB: TIME 14346.1 LOAD: AVG 1.5697 MAX 1.61504 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28927 LDB: ============== END OF LOAD BALANCING =============== 14346.1 SMD 628400 -7.05804 -12.9248 0.510626 0 0 -492.129 PRESSURE: 628400 -12134.4 -268.696 77.8824 -268.696 -11874.7 -323.287 70.8644 -360.988 -14060.7 GPRESSURE: 628400 453.232 -65.74 27.412 -106.774 612.196 -331.989 93.9516 -464.287 -1469.27 PRESSAVG: 628400 501.832 -38.0225 128.207 -38.0225 503.598 -44.4562 126.739 -81.4509 -1058.32 GPRESSAVG: 628400 503.393 -30.1129 133.119 -41.3106 505.132 -45.3908 126.624 -78.5564 -1059.96 ENERGY: 628400 6406.1644 12206.2306 5049.3568 261.0845 -113519.0826 1308.3890 4.8425 0.0000 35153.7158 -53129.2991 307.9950 -88283.0149 -52940.5960 308.8513 -12689.9552 -134.6148 455436.3143 -17.6307 -17.1462 SMD 628500 -7.00992 -12.8628 0.248632 0 0 -401.461 PRESSURE: 628500 -12015.9 47.2985 -89.9171 47.2985 -11663.6 161.066 -91.6772 122.16 -12927.3 GPRESSURE: 628500 318.185 -53.8125 -74.4773 186.248 724.517 117.391 4.5925 102.23 -653.837 PRESSAVG: 628500 563.211 -86.9402 165.942 -86.9402 541.313 35.2153 161.619 -4.40529 -1007.47 GPRESSAVG: 628500 558.225 -74.4601 171.383 -89.3932 536.732 32.5418 161.949 -14.218 -1008.18 ENERGY: 628500 6375.6904 12340.2520 5003.8947 236.1479 -113405.9969 1239.6907 4.9268 0.0000 35069.7022 -53135.6923 307.2589 -88205.3945 -52952.6893 309.0276 -12202.2564 129.6217 454834.1604 32.3501 28.9267 SMD 628600 -6.83533 -12.4408 0.43361 0 0 -466.069 PRESSURE: 628600 -11843.2 -63.1717 -123.166 -63.1717 -11944.2 80.4563 -133.147 47.4988 -13139.5 GPRESSURE: 628600 298.336 -6.52678 -174.768 95.1979 301.53 93.1535 -85.6269 29.964 -1330.35 PRESSAVG: 628600 566.331 -182.94 68.907 -182.94 495.379 -47.2792 64.423 -84.842 -1034.81 GPRESSAVG: 628600 566.377 -198.778 58.2894 -169.616 492.718 -45.0512 69.6995 -72.3811 -1035.43 ENERGY: 628600 6417.5348 12307.8688 5017.0173 244.5673 -113532.2027 1217.9123 4.5792 0.0000 35308.3385 -53014.3844 309.3497 -88322.7230 -52827.4163 308.5669 -12308.9355 -243.4958 454547.3540 8.9657 7.8883 SMD 628700 -6.85244 -12.2907 0.309779 0 0 -423.398 PRESSURE: 628700 -10903.4 -16.3431 89.5108 -16.3431 -11457.2 -222.386 85.8117 -252.091 -12007.6 GPRESSURE: 628700 1038.58 152.389 163.888 66.6873 841.414 -19.6294 108.256 -58.6932 -290.909 PRESSAVG: 628700 624.777 -76.7206 89.1411 -76.7206 338.033 -0.425295 82.8607 -33.5157 -1048.06 GPRESSAVG: 628700 628.776 -74.4659 87.4416 -79.7188 341.978 1.47965 87.9616 -43.6493 -1046.39 ENERGY: 628700 6280.0936 12458.2274 4989.2997 251.2913 -113857.4084 1506.6211 4.5974 0.0000 35319.5047 -53047.7731 309.4475 -88367.2778 -52861.8015 309.8803 -11456.0801 529.6957 453630.6320 -28.4181 -25.2121 SMD 628800 -6.85295 -12.766 0.440039 0 0 -468.997 PRESSURE: 628800 -11354 -407.638 168.122 -407.638 -11606.9 -704.187 165.575 -733.939 -13206.7 GPRESSURE: 628800 611.854 -156.039 276.404 -175.177 695.851 -382.173 194.532 -304.078 -1278.39 PRESSAVG: 628800 539.882 -100.945 88.4328 -100.945 526.32 -78.8145 86.2312 -105.396 -1026.83 GPRESSAVG: 628800 547.413 -90.4679 95.2196 -110.393 522.805 -72.7678 68.1636 -99.0542 -1032.93 ENERGY: 628800 6393.7293 12338.6413 5005.2212 240.8687 -113219.8626 1065.8211 4.9221 0.0000 35109.9954 -53060.6634 307.6119 -88170.6588 -52868.9380 308.7409 -12055.8792 9.7703 454764.5632 13.1234 12.4278 SMD 628900 -6.58108 -12.568 0.734827 0 0 -571.752 PRESSURE: 628900 -11233.4 421.722 227.103 421.722 -11677.4 -115.373 226.974 -157.285 -12830.7 GPRESSURE: 628900 967.624 263.338 86.7333 354.604 755.258 -256.696 61.4062 -258.824 -1059.2 PRESSAVG: 628900 485.9 -86.4661 111.551 -86.4661 582.547 -10.3281 110.937 -45.0294 -1111.8 GPRESSAVG: 628900 481.433 -105.851 111.941 -76.7065 591.299 -18.0824 116.325 -57.3408 -1109.5 ENERGY: 628900 6399.6218 12274.4112 5010.9678 247.4587 -113417.1488 1133.2706 6.8659 0.0000 35244.7655 -53099.7874 308.7927 -88344.5529 -52917.2749 309.0983 -11913.8209 221.2282 454037.5105 -14.4512 -12.2573 SMD 629000 -6.9957 -12.6593 0.403351 0 0 -456.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 629000 -11702.3 -156.333 136.605 -156.333 -12214.2 -102.893 135.702 -137.827 -13138.5 GPRESSURE: 629000 634.711 -21.9817 141.353 -42.5115 312.077 -91.9059 159.329 -198.905 -1160.46 PRESSAVG: 629000 590.474 -15.0634 -0.927903 -15.0634 555.016 -34.0318 -1.96787 -73.2094 -1087.83 GPRESSAVG: 629000 600.027 -1.36478 -2.49999 -29.2228 553.433 -33.7714 7.68635 -73.9076 -1090.17 TIMING: 629000 CPU: 14353.5, 0.0229836/step Wall: 14353.5, 0.0229836/step, 34.2902 hours remaining, 176.097656 MB of memory 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 6392.6145 12100.0026 5102.5235 240.2188 -113327.7648 1050.4397 5.8161 0.0000 35401.1646 -53034.9851 310.1630 -88436.1497 -52844.2082 309.5409 -12351.6776 -71.2230 455460.4238 19.2198 21.0978 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 -6.82073 -12.9601 0.655169 0 0 -544.774 PRESSURE: 629100 -12508.6 -235.802 454.388 -235.802 -12085.7 139.225 458.24 107.26 -13305.4 GPRESSURE: 629100 -50.1182 -87.6761 296.405 -143.82 393.162 36.248 359.946 118.993 -1122.11 PRESSAVG: 629100 586.031 -169.204 151.495 -169.204 454.491 -36.9845 155.687 -75.0185 -1044.76 GPRESSAVG: 629100 576.899 -172.969 149.237 -156.878 448.481 -35.5361 158.13 -68.0194 -1035.15 ENERGY: 629100 6496.9257 12264.0232 5050.5110 236.4302 -113548.9722 1222.6389 5.0863 0.0000 35321.4073 -52951.9496 309.4642 -88273.3569 -52770.7203 309.4404 -12633.2601 -259.6875 454774.6001 -1.4142 -3.2576 SMD 629200 -6.98659 -12.4714 0.902696 0 0 -631.111 PRESSURE: 629200 -11433.5 -130.931 258.537 -130.931 -11466.8 193.617 257.011 145.136 -13217.8 GPRESSURE: 629200 879.092 23.9899 190.528 33.013 1086.73 132.629 232.035 89.9336 -1004.52 PRESSAVG: 629200 532.398 -105.251 84.5418 -105.251 483.01 48.17 85.1197 10.9919 -1020.45 GPRESSAVG: 629200 530.657 -120.655 74.5454 -107.753 476.986 40.7658 89.0063 18.8696 -1019.43 ENERGY: 629200 6313.4913 12233.7944 5042.7615 252.4654 -113593.6028 1243.4229 6.9079 0.0000 35537.3666 -52963.3927 311.3563 -88500.7594 -52779.7469 309.9233 -12039.3655 320.4337 454859.3799 -1.6815 -3.9286 SMD 629300 -6.97236 -12.9382 0.637079 0 0 -539.185 PRESSURE: 629300 -12219.1 -150.953 141.518 -150.953 -11209 43.3912 142.009 -7.06611 -13109.4 GPRESSURE: 629300 331.18 -134.592 32.6159 -84.029 782.991 62.8128 231.558 118.76 -1318.32 PRESSAVG: 629300 521.459 -146.613 176.818 -146.613 408.168 154.846 177.897 104.936 -922.06 GPRESSAVG: 629300 527.88 -130.881 190.469 -146.539 406.824 157.668 166.951 105.022 -924.594 ENERGY: 629300 6393.3747 12283.9354 5066.4381 242.1463 -113336.9333 1130.4846 7.1937 0.0000 35288.2830 -52925.0775 309.1740 -88213.3605 -52741.1463 309.9251 -12179.1656 -68.0501 455391.2144 2.5224 3.3701 SMD 629400 -6.72175 -12.9676 0.440813 0 0 -471.35 PRESSURE: 629400 -11902.8 -339.348 -3.66688 -339.348 -11415 398.419 5.0785 340.904 -12864.7 GPRESSURE: 629400 482.062 -256.538 -23.9226 -340.159 485.521 532.268 96.4542 340.88 -1163.17 PRESSAVG: 629400 494.079 -228.069 83.4211 -228.069 539.094 -1.52188 85.59 -54.152 -991.364 GPRESSAVG: 629400 494.272 -230.284 88.5288 -225.688 553.556 -1.29754 91.4301 -58.1187 -999.394 ENERGY: 629400 6410.2311 12163.5730 5037.2020 238.3550 -113347.7619 1168.0638 8.6777 0.0000 35236.3419 -53085.3174 308.7189 -88321.6594 -52892.5999 309.4932 -12060.8594 -65.1962 455596.2648 13.9363 16.1447 SMD 629500 -6.78622 -12.9357 0.464213 0 0 -479.826 PRESSURE: 629500 -12263.7 -473.766 177.576 -473.766 -11891.4 125.729 186.47 74.0337 -12478.9 GPRESSURE: 629500 348.735 -359.762 190.972 -314.695 281.7 39.4987 127.212 -3.29163 -674.866 PRESSAVG: 629500 468.728 -193.35 102.806 -193.35 492.935 69.9223 108.93 15.9787 -1019.9 GPRESSAVG: 629500 468.455 -188.258 98.1259 -197.755 489.586 78.86 110.303 6.82224 -1017.08 ENERGY: 629500 6361.2494 12228.9499 5055.7477 240.6847 -113161.8006 991.4113 8.9198 0.0000 35289.3667 -52985.4710 309.1835 -88274.8378 -52794.6455 309.1020 -12211.3472 -14.8104 455723.4524 -19.4137 -19.6794 SMD 629600 -6.70391 -12.9628 0.412195 0 0 -462.103 PRESSURE: 629600 -12277.5 -136.752 21.7252 -136.752 -12434.2 407.097 36.5968 353.402 -13463.8 GPRESSURE: 629600 422.239 10.9439 160.23 5.88762 57.134 -14.4972 -135.674 80.0301 -1390.06 PRESSAVG: 629600 458.605 -190.774 30.5053 -190.774 458.043 140.978 44.8519 86.975 -898.466 GPRESSAVG: 629600 454.673 -193.694 32.1252 -200.974 458.277 129.762 45.0225 94.798 -898.985 ENERGY: 629600 6408.5280 12250.4972 5027.2621 248.9733 -113353.6617 1140.7534 8.9695 0.0000 35243.2692 -53025.4090 308.7796 -88268.6783 -52846.5323 309.7240 -12725.1673 -303.5620 456167.4405 6.0607 4.6550 SMD 629700 -6.69445 -12.885 0.620247 0 0 -534.727 PRESSURE: 629700 -11846.7 -363.903 434.338 -363.903 -11590.6 -83.4059 437.608 -134.992 -12758.9 GPRESSURE: 629700 755.244 -356.887 343.669 -95.6211 544.684 -53.4011 481.517 -179.093 -732.445 PRESSAVG: 629700 576.686 -177.827 87.3131 -177.827 466.907 136.287 94.4695 86.0803 -989.952 GPRESSAVG: 629700 579.318 -180.182 85.906 -174.173 461.44 143.237 81.521 82.948 -992.18 ENERGY: 629700 6423.2919 12203.0779 5022.1739 252.6734 -113152.1749 1109.0356 9.2416 0.0000 35137.4542 -52995.2265 307.8525 -88132.6807 -52815.0376 308.7609 -12065.4296 189.1610 456061.0723 17.8803 16.1926 SMD 629800 -6.81253 -12.9834 0.417571 0 0 -464.665 PRESSURE: 629800 -11877.8 -290.921 65.0425 -290.921 -12175.7 222.866 78.4078 179.459 -12919 GPRESSURE: 629800 629.19 -275.692 -9.51353 -88.3303 266.549 237.607 -80.1173 232.739 -926.888 PRESSAVG: 629800 551.026 -104.94 183.233 -104.94 380.7 74.616 192.502 24.0402 -925.455 GPRESSAVG: 629800 547.99 -100.698 186.977 -102.963 378.354 71.6052 191.526 34.2994 -922.462 ENERGY: 629800 6332.4416 12229.0339 4950.7524 232.4447 -113302.5705 1176.8832 7.0885 0.0000 35399.2211 -52974.7051 310.1460 -88373.9262 -52791.9189 309.1553 -12324.1715 -10.3831 455352.7081 2.0904 1.2938 SMD 629900 -6.796 -12.8375 0.684004 0 0 -557.571 PRESSURE: 629900 -12093.8 -240.465 -62.763 -240.465 -11623.4 409.236 -57.2599 369.669 -13141.7 GPRESSURE: 629900 77.3944 -172.71 -141.454 -127.429 608.132 380.842 -156.603 195.824 -1215.21 PRESSAVG: 629900 556.034 -239.694 138.937 -239.694 474.615 228.41 151.237 184.766 -1070.06 GPRESSAVG: 629900 556.216 -249.669 136.367 -233.186 481.47 227.765 164.69 168.866 -1068.95 ENERGY: 629900 6353.0315 12216.2623 5008.5850 251.4003 -113313.6304 1126.3256 6.8195 0.0000 35344.3507 -53006.8555 309.6652 -88351.2062 -52811.9861 309.4595 -12286.2693 -176.5629 455917.7405 -13.1389 -10.4209 SMDTITLE: TS CURRENT_POSITION FORCE SMD 630000 -7.15275 -12.8429 0.322845 0 0 -432.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 630000 -11461.1 -137.764 262.852 -137.764 -11876.7 385.468 263.675 342.361 -12898 GPRESSURE: 630000 676.534 -39.4307 164.745 -74.7052 441.902 254.397 48.4715 212.896 -890.944 PRESSAVG: 630000 601.068 -138.35 141.688 -138.35 560.615 201.27 142.827 159.843 -1077.12 GPRESSAVG: 630000 604.949 -139.363 138.704 -144.413 558.867 196.734 135.848 171.217 -1080.2 TIMING: 630000 CPU: 14376.4, 0.0229322/step Wall: 14376.4, 0.0229322/step, 34.2072 hours remaining, 176.097656 MB of memory 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 6361.7035 12163.1299 5038.3307 257.1632 -113327.9203 1180.0727 6.4808 0.0000 35419.8290 -52901.2104 310.3265 -88321.0394 -52714.5462 309.3740 -12078.6141 75.8306 454908.8177 28.1863 27.8711 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 -6.74162 -12.8466 0.413755 0 0 -464.382 PRESSURE: 630100 -11491.6 -400.75 -184.882 -400.75 -11571 273.047 -186.203 223.412 -13163.3 GPRESSURE: 630100 631.368 -105.362 -114.935 -68.1553 486.503 177.294 -226.359 266.521 -1147.64 PRESSAVG: 630100 654.106 -112.428 124.267 -112.428 400.932 205.352 126.698 159.57 -1153.84 GPRESSAVG: 630100 650.452 -102.431 119.169 -109.697 391.289 207.289 118.487 163.029 -1149.65 ENERGY: 630100 6467.9518 12346.1778 4993.0842 240.4747 -113244.1445 1152.8847 8.7607 0.0000 35128.9583 -52905.8523 307.7781 -88034.8106 -52722.6961 309.6956 -12075.2774 -9.9240 454225.6250 -32.9326 -35.9694 SMD 630200 -6.73358 -12.7138 0.744815 0 0 -579.738 PRESSURE: 630200 -11564 -48.1359 -116.609 -48.1359 -11875.2 435.983 -115.938 395.503 -13211.7 GPRESSURE: 630200 673.763 -154.506 110.057 -59.014 625.267 240.957 112.585 160.778 -936.562 PRESSAVG: 630200 574.283 -57.6939 140.565 -57.6939 578.993 266.158 138.851 222.132 -1124.97 GPRESSAVG: 630200 576.581 -57.2981 147.09 -61.6356 589.066 264.916 144.044 209.922 -1120.99 ENERGY: 630200 6484.2362 12131.8661 4976.5973 233.6971 -113644.6764 1446.6431 6.2483 0.0000 35474.8550 -52890.5332 310.8086 -88365.3882 -52712.6887 310.4887 -12216.9606 120.8224 454910.7960 9.4348 14.8853 SMD 630300 -7.07207 -12.8184 0.674832 0 0 -555.774 PRESSURE: 630300 -11552.4 -58.4494 236.002 -58.4494 -11707.9 66.9916 237.964 30.8078 -13521.1 GPRESSURE: 630300 534.07 -169.332 93.9277 -45.9534 414.477 35.7231 48.118 -32.6295 -1404.06 PRESSAVG: 630300 537.211 -80.5714 137.202 -80.5714 648.779 259.047 139.424 221.36 -1133.04 GPRESSAVG: 630300 536.57 -93.6714 141.648 -70.7129 652.269 262.568 143.091 224.375 -1138.6 ENERGY: 630300 6412.0973 12227.7267 5043.3334 243.0312 -113196.2600 1030.1879 5.5671 0.0000 35336.1898 -52898.1264 309.5937 -88234.3162 -52709.3097 309.9004 -12260.4561 -151.8391 455974.1055 17.6505 16.7473 SMD 630400 -6.53898 -12.697 1.02602 0 0 -678.122 PRESSURE: 630400 -11334.7 -214.627 385.533 -214.627 -11104.9 -137.936 390.237 -173.077 -13098.2 GPRESSURE: 630400 827.947 -196.229 122.487 -128.743 1054.3 -91.3062 164.369 -97.7489 -822.663 PRESSAVG: 630400 520.562 -129.849 213.129 -129.849 702.217 186.358 214.472 152.344 -1154.13 GPRESSAVG: 630400 516.275 -132.449 210.906 -134.504 699.268 185.427 198.216 148.788 -1149.68 ENERGY: 630400 6371.3838 12378.5501 5014.2047 254.6083 -113386.6440 1330.3995 4.3253 0.0000 35137.4010 -52895.7713 307.8521 -88033.1723 -52712.0375 309.4425 -11845.9356 353.1964 455123.8251 22.8827 21.9558 SMD 630500 -6.65091 -12.4954 0.730861 0 0 -575.933 PRESSURE: 630500 -11869.8 -276.153 -24.8256 -276.153 -11443 280.803 -17.357 252.901 -13592.1 GPRESSURE: 630500 319.49 -208.842 -113.42 -222.066 707.36 152.061 28.2594 155.866 -1208.15 PRESSAVG: 630500 574.074 -66.4868 80.7113 -66.4868 680.519 202.498 85.0809 172.922 -1253.78 GPRESSAVG: 630500 585.14 -68.4447 81.3368 -71.0521 672.699 201.586 99.2083 181.18 -1256.56 ENERGY: 630500 6375.6386 12303.1788 4997.0820 236.4956 -113500.8985 1192.3866 4.9295 0.0000 35413.1028 -52978.0846 310.2676 -88391.1874 -52787.8440 309.8203 -12301.6048 -60.4336 455281.6080 0.2712 0.4255 SMD 630600 -6.6989 -12.661 0.624502 0 0 -539.332 PRESSURE: 630600 -11401.2 -247.847 -3.1353 -247.847 -10977.1 128.914 -4.33578 103.893 -13260 GPRESSURE: 630600 588.488 -203.561 -67.6054 -84.3892 1128.58 224.083 148.302 47.2087 -953.383 PRESSAVG: 630600 649.539 -147.542 197.623 -147.542 655.316 159.113 204.888 132.465 -1289.63 GPRESSAVG: 630600 643.158 -132.116 196.685 -148.79 656.135 162.323 215.448 136.562 -1286.99 ENERGY: 630600 6343.6244 12396.7384 4943.5543 241.5460 -113396.5552 1186.1146 4.0095 0.0000 35382.9267 -52898.0413 310.0032 -88280.9680 -52706.9398 309.9189 -11879.4378 254.5602 455012.0755 5.0756 4.1018 SMD 630700 -6.93626 -12.5537 0.751168 0 0 -583.682 PRESSURE: 630700 -11757.8 -408.989 274.464 -408.989 -11337.6 94.8637 263.321 70.5029 -12628.1 GPRESSURE: 630700 553.306 -245.704 277.758 -314.366 753.057 171.009 165.37 39.2543 -657.522 PRESSAVG: 630700 452.219 -11.4182 83.914 -11.4182 600.972 69.5843 77.6094 42.5903 -1115.88 GPRESSAVG: 630700 454.329 -22.551 91.3951 -3.22676 604.013 75.8886 68.0308 33.5728 -1115.1 ENERGY: 630700 6482.7678 12336.7965 4977.5420 245.1790 -113501.5588 1197.1051 4.5794 0.0000 35358.5074 -52899.0815 309.7893 -88257.5889 -52709.0262 310.6504 -11907.8229 216.2803 454205.0788 -20.8951 -18.9180 SMD 630800 -7.04541 -12.3682 0.498154 0 0 -496.134 PRESSURE: 630800 -11225.1 -263.51 31.6582 -263.51 -11441.6 370.568 30.796 342.446 -12680.1 GPRESSURE: 630800 652.729 -19.9453 179.454 -135.545 575.169 172.53 9.10316 242.476 -894.977 PRESSAVG: 630800 521.231 -57.6854 86.6015 -57.6854 602.267 141.319 80.9876 113.418 -1069.62 GPRESSAVG: 630800 523.308 -58.9382 79.9364 -63.6586 608.005 139.265 79.0852 106.755 -1067.49 ENERGY: 630800 6441.9053 12333.7023 5023.5131 237.8871 -113229.0742 1124.9227 4.3818 0.0000 35057.4457 -53005.3162 307.1515 -88062.7619 -52819.4337 309.3919 -11782.2571 110.9737 454902.1064 17.9597 21.2750 SMD 630900 -6.98163 -12.4086 0.857494 0 0 -621.314 PRESSURE: 630900 -12289.2 -23.3797 -159.853 -23.3797 -12257.9 522.478 -156.437 498.043 -13245.2 GPRESSURE: 630900 58.834 -56.9178 -28.0226 45.0147 249.423 88.2979 26.3397 314.619 -1465.06 PRESSAVG: 630900 460.715 -45.9928 104.259 -45.9928 625.395 41.0469 108.036 15.4575 -1093.31 GPRESSAVG: 630900 455.531 -39.8419 104.075 -43.5836 631.544 41.8799 117.533 25.0647 -1095.5 ENERGY: 630900 6342.5230 12268.8877 5021.4395 274.3983 -113093.5351 940.2346 4.4507 0.0000 35231.3238 -53010.2775 308.6749 -88241.6013 -52825.7612 309.6591 -12597.4662 -385.5997 456096.2638 -2.4003 -2.8073 SMD 631000 -6.50885 -12.7143 0.579429 0 0 -525.063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 631000 -11581.5 -32.3002 382.375 -32.3002 -11848.2 342.654 389.5 309.704 -12851.1 GPRESSURE: 631000 937.935 9.12756 281.569 -53.2409 822.797 163.807 269.346 341.334 -641.572 PRESSAVG: 631000 599.748 -60.6956 93.364 -60.6956 600.298 195.8 94.9609 171.932 -1147.1 GPRESSAVG: 631000 603.129 -61.8354 90.9382 -67.9112 596.303 191.671 92.1775 164.61 -1151.86 TIMING: 631000 CPU: 14399.2, 0.0228125/step Wall: 14399.2, 0.0228125/step, 34.0223 hours remaining, 176.097656 MB of memory 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 6408.0298 12338.7778 5006.5816 241.8448 -113751.3844 1435.1797 6.0644 0.0000 35320.3023 -52994.6040 309.4545 -88314.9063 -52812.3245 309.7469 -12093.6164 373.0535 454203.4844 17.6479 15.8568 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 -7.00132 -12.4847 1.14486 0 0 -721.838 PRESSURE: 631100 -11415.1 48.3438 0.791394 48.3438 -12595.5 -12.9843 -1.58771 -27.2139 -13283.7 GPRESSURE: 631100 704.021 -47.9817 143.335 -57.176 66.9777 24.6562 -55.3596 193.215 -1147.85 PRESSAVG: 631100 620.858 -127.45 83.7706 -127.45 494.654 179.268 84.2834 155.964 -1068.9 GPRESSAVG: 631100 620.792 -125.17 91.5864 -127.398 485.574 187.832 78.7034 158.845 -1067.1 ENERGY: 631100 6404.6843 12248.6966 4994.4082 248.4874 -113219.8291 1026.6905 6.5248 0.0000 35182.9953 -53107.3419 308.2515 -88290.3373 -52924.7225 309.1264 -12431.4367 -125.6180 455096.4850 15.5362 13.0878 SMD 631200 -6.58903 -12.6981 1.20988 0 0 -744.775 PRESSURE: 631200 -11852 86.1446 -34.0465 86.1446 -12349.8 -101.781 -31.7601 -113.421 -12714.2 GPRESSURE: 631200 662.234 -15.7199 184.088 -9.07359 486.675 -93.5509 50.3483 -77.0777 -747.737 PRESSAVG: 631200 537.863 -23.6902 23.8372 -23.6902 489.053 82.4181 22.0082 69.4822 -1087.37 GPRESSAVG: 631200 532.725 -23.1572 19.8057 -24.7613 488.376 78.8324 26.1805 71.9649 -1081.82 ENERGY: 631200 6399.1065 12233.0746 5019.3188 255.0764 -113622.6667 1305.1870 5.0871 0.0000 35311.5707 -53094.2457 309.3780 -88405.8164 -52908.8097 309.5076 -12305.3312 133.7242 454098.9031 -20.1505 -20.2389 SMD 631300 -7.04261 -12.8259 1.06952 0 0 -696.36 PRESSURE: 631300 -11277 -253.87 -189.818 -253.87 -11083.6 -91.2368 -188.736 -101.818 -12821.5 GPRESSURE: 631300 1186.14 -255.633 6.9074 -161.987 1095.61 -122.728 84.1368 -89.7393 -589.648 PRESSAVG: 631300 534.909 -10.5971 103.932 -10.5971 508.924 34.9157 107.185 23.2586 -1017.4 GPRESSAVG: 631300 536.051 -11.6809 97.9483 -9.81616 509.451 31.357 94.6986 23.1243 -1020.98 ENERGY: 631300 6397.7691 12317.6726 5005.7934 242.4654 -113700.6593 1344.0483 4.9741 0.0000 35195.2559 -53192.6804 308.3589 -88387.9363 -53005.7776 309.1024 -11727.3918 564.0345 452855.0949 8.8107 8.1742 SMD 631400 -6.545 -12.546 0.93729 0 0 -650.772 PRESSURE: 631400 -12179.4 47.3284 -350.415 47.3284 -11765.6 -63.9202 -351.569 -80.6661 -13303.6 GPRESSURE: 631400 162.774 -98.9598 -147.341 -83.5274 305.247 89.6436 -23.1652 -80.5326 -1221.97 PRESSAVG: 631400 609.851 -82.6156 72.0181 -82.6156 546.322 -79.0951 74.5987 -94.4549 -1075.45 GPRESSAVG: 631400 608.649 -75.227 83.9585 -87.7758 543.13 -74.0164 71.267 -94.7385 -1080.25 ENERGY: 631400 6437.0073 12176.1698 5012.3477 241.9052 -113243.6491 983.2153 5.3004 0.0000 35295.5881 -53092.1151 309.2380 -88387.7033 -52902.3731 309.5300 -12416.2145 -251.3152 454221.2513 26.9085 23.8437 SMD 631500 -6.44008 -12.694 0.712897 0 0 -573.166 PRESSURE: 631500 -11306.5 442.693 -101.842 442.693 -11079.4 -221.947 -97.8382 -253.417 -12967.6 GPRESSURE: 631500 822.366 177.927 16.3015 287.302 959.212 -218.662 20.5298 -354.124 -996.253 PRESSAVG: 631500 507.793 -71.4789 125.901 -71.4789 640.135 92.8618 124.603 70.3012 -1154.52 GPRESSAVG: 631500 510.276 -83.9233 118.279 -63.2141 643.518 84.9879 131.36 78.2953 -1151.29 ENERGY: 631500 6414.2136 12312.4988 5002.2068 269.8312 -113427.8915 1208.0881 4.0174 0.0000 35193.8648 -53023.1707 308.3468 -88217.0355 -52839.5969 308.9038 -11784.4621 261.7749 453709.5970 -2.1969 0.8359 SMD 631600 -6.52056 -12.5707 0.631528 0 0 -545.246 PRESSURE: 631600 -11650 31.3218 176.099 31.3218 -11035.3 -253.801 180.78 -284.415 -13105.2 GPRESSURE: 631600 908.409 -75.3047 163.992 68.1692 942.471 -182.907 140.184 -271.912 -977.745 PRESSAVG: 631600 535.395 -97.9867 103.479 -97.9867 617.272 -31.9922 103.253 -58.4951 -1182.63 GPRESSAVG: 631600 543.077 -94.7697 107.116 -99.373 632.274 -31.101 102.395 -66.3652 -1183.34 ENERGY: 631600 6486.1315 12147.9710 4959.1916 268.7707 -113803.3909 1464.0419 3.1487 0.0000 35444.2652 -53029.8703 310.5406 -88474.1355 -52845.6593 310.7842 -11930.1401 291.0451 453167.2269 -9.9872 -2.6631 SMD 631700 -6.53453 -12.3693 0.775158 0 0 -595.49 PRESSURE: 631700 -12367.4 -279.992 480.634 -279.992 -11637.6 -57.9085 482.227 -85.9176 -13703.1 GPRESSURE: 631700 109.929 -104.002 85.8958 -62.4015 532.69 -58.2853 363.257 -181.702 -1606.82 PRESSAVG: 631700 493.489 -87.5845 252.244 -87.5845 650.462 137.635 258.651 109.68 -1244.46 GPRESSAVG: 631700 487.854 -89.3782 249.25 -82.0159 640.22 120.23 261.212 107.805 -1245.63 ENERGY: 631700 6441.7014 12366.2196 4991.3535 257.8625 -113277.8167 972.4355 4.1114 0.0000 35302.2308 -52941.9022 309.2962 -88244.1330 -52747.7245 310.4911 -12569.3420 -321.3996 455095.0999 -33.5033 -39.1870 SMD 631800 -6.82096 -12.2865 0.478018 0 0 -492.612 PRESSURE: 631800 -12322.6 -19.586 73.1194 -19.586 -11557.3 224.733 67.59 191.818 -13561.8 GPRESSURE: 631800 265.481 23.6753 47.3721 -184.824 847.418 232.267 -49.4513 227.081 -1199.16 PRESSAVG: 631800 481.376 -88.1145 242.85 -88.1145 689.563 84.2902 242.512 54.9692 -1187.37 GPRESSAVG: 631800 483.314 -86.5324 248.597 -96.025 684.446 101.744 242.607 57.796 -1182.94 ENERGY: 631800 6374.0173 12354.4503 4984.1730 233.1868 -112987.9559 1017.2637 4.3282 0.0000 35120.2715 -52900.2650 307.7020 -88020.5365 -52706.6496 309.5627 -12480.5922 -28.7528 454706.2354 -5.4762 -5.0612 SMD 631900 -6.47622 -12.2153 0.671314 0 0 -560.11 PRESSURE: 631900 -12919 -145.051 363.179 -145.051 -11531 41.7759 358.176 8.19745 -13690.6 GPRESSURE: 631900 -210.28 -168.082 276.569 -197.24 375.61 33.8003 199.015 -28.0964 -1474.17 PRESSAVG: 631900 528.661 -80.7652 233.865 -80.7652 713.417 27.0152 226.71 -8.17475 -1272.87 GPRESSAVG: 631900 526.818 -79.9875 228.115 -74.5268 713.394 19.7058 224.969 -7.77745 -1270.17 ENERGY: 631900 6475.6103 12255.8733 5015.4865 263.5272 -113203.7251 897.1390 4.2426 0.0000 35370.3443 -52921.5020 309.8930 -88291.8463 -52729.6261 309.3995 -12713.5348 -436.2799 454059.6713 -10.2650 -9.9868 SMD 632000 -6.48833 -12.5116 0.614431 0 0 -540.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 632000 -12114.7 458.077 68.7005 458.077 -11502.2 14.665 70.7464 -9.73944 -12618.7 GPRESSURE: 632000 440.457 122.03 60.9871 208.1 722.11 22.8648 191.204 32.8031 -769.954 PRESSAVG: 632000 395.289 -149.959 210.925 -149.959 762.648 -98.6789 208.391 -125.724 -1090.5 GPRESSAVG: 632000 398.02 -143.303 208.755 -149.85 763.173 -89.8068 207.074 -123.467 -1099.33 TIMING: 632000 CPU: 14422.1, 0.0229118/step Wall: 14422.1, 0.0229117/step, 34.164 hours remaining, 176.097656 MB of memory 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 6339.9295 12297.5179 4996.6999 242.2427 -113431.4026 1063.1988 2.7685 0.0000 35505.8311 -52983.2143 311.0800 -88489.0454 -52793.1690 309.5985 -12078.5324 130.8711 453045.0510 22.4788 20.6215 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 -6.26977 -12.3129 1.05951 0 0 -695.662 PRESSURE: 632100 -12069.3 -237.047 -77.6386 -237.047 -11411.9 -187.696 -71.2714 -214.677 -12925.6 GPRESSURE: 632100 437.592 -222.112 31.2355 -233.332 892.282 -137.375 202.937 -102.309 -1139.21 PRESSAVG: 632100 489.315 -51.6658 203.946 -51.6658 627.779 -22.0103 209.019 -49.379 -1120.42 GPRESSAVG: 632100 496.446 -65.1729 208.964 -58.1485 626.665 -23.4818 215.067 -49.6691 -1122.54 ENERGY: 632100 6404.8163 12256.4403 4977.0880 235.3848 -113314.2206 1052.9677 2.6617 0.0000 35414.9312 -52969.9305 310.2836 -88384.8617 -52780.9289 309.5782 -12135.6032 63.5533 453328.6477 -1.1091 0.1919 SMD 632200 -6.46272 -12.3424 0.728431 0 0 -580.994 PRESSURE: 632200 -11461.4 -336.279 348.395 -336.279 -10817 -218.515 348.574 -240.661 -12723.3 GPRESSURE: 632200 916.388 -152.024 183.177 -114.186 1376.74 -211.229 77.2563 -8.63461 -781.197 PRESSAVG: 632200 530.757 -166.557 130.374 -166.557 701.795 101.197 130.927 79.5656 -1263.19 GPRESSAVG: 632200 519.627 -155.534 127.018 -153.753 715.957 108.79 118.635 80.4243 -1259.92 ENERGY: 632200 6383.0837 12242.5978 4976.9986 245.1197 -113510.6862 1379.2643 3.2347 0.0000 35483.7484 -52796.6390 310.8865 -88280.3874 -52613.8609 310.6108 -11667.2311 503.9755 453359.4755 -10.2129 -8.1126 LDB: ============= START OF LOAD BALANCING ============== 14435.4 LDB: ============== END OF LOAD BALANCING =============== 14435.4 SMD 632300 -6.59517 -12.4902 0.572924 0 0 -527.319 PRESSURE: 632300 -12311 -758.281 364.559 -758.281 -11937 351.166 361.495 335.769 -13196.5 GPRESSURE: 632300 347.496 -565.837 136.957 -294.163 519.308 205.814 129.119 186.776 -1297.45 PRESSAVG: 632300 500.385 -126.324 65.9921 -126.324 836.955 138.135 67.3489 119.068 -1288 GPRESSAVG: 632300 508.154 -120.255 65.5681 -136.227 823.595 129.627 80.5881 120.067 -1282.58 ENERGY: 632300 6404.6294 12238.4353 5070.2062 272.9856 -113248.1653 1040.5097 4.8766 0.0000 35395.7604 -52820.7622 310.1156 -88216.5225 -52636.1576 310.6256 -12481.5250 -143.5497 453867.3658 16.4462 16.3887 LDB: ============= START OF LOAD BALANCING ============== 14437.7 LDB: TIME 14437.7 LOAD: AVG 1.57444 MAX 1.63775 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29535 LDB: TIME 14437.7 LOAD: AVG 1.57444 MAX 1.63775 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29535 LDB: ============== END OF LOAD BALANCING =============== 14437.7 SMD 632400 -6.74986 -12.782 0.51232 0 0 -506.613 PRESSURE: 632400 -11663 -695.744 468.907 -695.744 -11841.7 -243.664 466.573 -261.43 -13907.7 GPRESSURE: 632400 556.268 -404.528 349.099 -266.656 533.724 -171.174 342.935 -194.619 -1395.61 PRESSAVG: 632400 434.585 -231.39 119.685 -231.39 779.453 27.1665 117.619 11.1409 -1221.23 GPRESSAVG: 632400 431.91 -240.576 125.564 -219.021 779.771 17.6703 117.797 4.58798 -1221.46 ENERGY: 632400 6499.8038 12276.1028 4992.1419 245.4338 -113241.1692 1175.7524 5.1109 0.0000 35290.9512 -52755.8723 309.1974 -88046.8235 -52565.3230 310.3885 -12470.8074 -101.8728 454347.9236 -2.3968 -3.2611 SMD 632500 -6.71325 -12.697 0.575324 0 0 -528.848 PRESSURE: 632500 -11848.8 -723.146 210.846 -723.146 -11341.7 -15.1708 201.922 -31.3459 -13312.8 GPRESSURE: 632500 713.951 -401.107 103.47 -303.455 1014.11 -260.61 68.4196 -78.4706 -1081.01 PRESSAVG: 632500 515.526 -168.333 54.5861 -168.333 688.746 69.9655 52.9698 48.8254 -1233.84 GPRESSAVG: 632500 514.627 -166.181 40.988 -177.447 691.662 65.7129 58.2444 60.9536 -1231.24 ENERGY: 632500 6501.7377 12234.9029 5028.5617 251.8948 -113614.8441 1491.2978 6.3058 0.0000 35316.0425 -52784.1009 309.4172 -88100.1434 -52595.1725 310.1967 -12167.7605 215.6850 454066.0220 -9.8561 -8.3156 SMD 632600 -6.84144 -12.7725 0.302916 0 0 -434.562 PRESSURE: 632600 -11779.5 -32.7123 75.1303 -32.7123 -10905.9 -9.8265 74.1529 -21.0602 -13284 GPRESSURE: 632600 771.879 -68.6501 75.5747 65.4582 1571.29 258.357 93.1797 -65.9993 -1156.02 PRESSAVG: 632600 532.71 -174.307 65.2842 -174.307 665.325 31.1659 61.4598 17.5562 -1350.24 GPRESSAVG: 632600 538.373 -180.42 79.243 -173.346 659.522 50.2636 58.99 14.9315 -1350.54 ENERGY: 632600 6396.5437 12336.2375 5014.6613 253.7525 -113395.6206 1398.2172 5.3471 0.0000 35127.7648 -52863.0965 307.7676 -87990.8613 -52676.1878 309.7401 -11989.7891 395.7151 454337.3065 -50.7353 -50.8805 SMD 632700 -6.96825 -12.8914 0.0891633 0 0 -360.653 PRESSURE: 632700 -12491.5 -69.356 145.086 -69.356 -11590.7 318.674 146.429 296.507 -14084.9 GPRESSURE: 632700 235.776 -16.52 57.3081 -103.264 588.572 344.702 163.285 120.813 -1457.86 PRESSAVG: 632700 571.945 -138.849 132.923 -138.849 682.519 55.1582 132.785 38.4414 -1184.99 GPRESSAVG: 632700 564.477 -130.107 128.055 -151.825 680.447 51.3447 128.705 29.4839 -1186.04 ENERGY: 632700 6468.8280 12198.4225 4979.1356 252.9951 -113299.5855 1141.4176 5.3909 0.0000 35358.3519 -52895.0440 309.7879 -88253.3958 -52706.3900 309.8784 -12722.3458 -211.1713 454175.0241 23.1583 19.6275 SMD 632800 -6.97573 -12.5899 0.59187 0 0 -535.638 PRESSURE: 632800 -11757.9 37.2401 11.5542 37.2401 -11256.2 -159.289 16.2132 -171.178 -13587 GPRESSURE: 632800 504.161 -235.059 -141.264 -5.64209 490.265 -52.7694 15.1609 -245.022 -1476.61 PRESSAVG: 632800 543.655 -84.9578 76.982 -84.9578 662.457 -31.309 77.3761 -51.3573 -1218.46 GPRESSAVG: 632800 530.893 -85.9873 74.0804 -77.4522 663.855 -27.4855 75.431 -52.2396 -1223.67 ENERGY: 632800 6400.8707 12239.7361 4998.2211 255.8582 -113370.8053 1181.6228 5.5140 0.0000 35427.9483 -52861.0342 310.3976 -88288.9825 -52671.1786 310.3604 -12200.3622 -160.7283 453771.9994 -4.1157 -9.6412 SMD 632900 -6.79488 -12.8823 0.52858 0 0 -513.999 PRESSURE: 632900 -11841.7 -120.519 103.312 -120.519 -11374.6 105.282 109.593 88.4271 -14334.4 GPRESSURE: 632900 195.666 -233.16 82.6103 -222.851 140.655 227.956 -79.682 -21.5687 -1772.14 PRESSAVG: 632900 516.96 -69.5805 184.441 -69.5805 741.051 42.8564 190.469 31.4577 -1218.6 GPRESSAVG: 632900 521.082 -76.1339 185.33 -64.2538 744.853 49.6557 199.065 28.0433 -1210.52 ENERGY: 632900 6487.4544 12271.7805 5052.2136 230.5516 -113149.3684 862.8059 6.8570 0.0000 35418.3160 -52819.3893 310.3133 -88237.7053 -52634.6141 310.8493 -12516.9303 -478.6073 453882.7269 13.1384 18.4716 SMD 633000 -7.41438 -12.6801 0.547098 0 0 -520.779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 633000 -11787.9 -295.024 41.4537 -295.024 -10591 -15.5672 47.5821 -26.3656 -13531.4 GPRESSURE: 633000 434.583 -318.447 -21.5729 -302.333 881.33 -206.336 77.6024 -119.591 -1090.04 PRESSAVG: 633000 618.879 -184.762 107.763 -184.762 749.81 6.88755 109.809 -4.7754 -1486.15 GPRESSAVG: 633000 633.895 -185.905 107.414 -183.67 755.598 -1.73204 103.009 -0.509648 -1489.2 TIMING: 633000 CPU: 14444.9, 0.022796/step Wall: 14444.9, 0.022796/step, 33.985 hours remaining, 176.097656 MB of memory 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 6450.0211 12254.3103 5092.9037 242.7388 -113346.1752 1108.3780 5.8067 0.0000 35406.7996 -52785.2170 310.2124 -88192.0167 -52594.9547 310.1541 -11970.1149 75.2909 453517.3917 -39.1548 -33.2350 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 -7.23152 -12.2249 0.499396 0 0 -504.555 PRESSURE: 633100 -11588 -540.736 289.562 -540.736 -11324.9 -346.53 287.704 -359.709 -13432.3 GPRESSURE: 633100 758.051 -555.313 329.546 -447.889 889.971 -256.426 173.677 -319.921 -1334.33 PRESSAVG: 633100 582.404 -172.268 42.2816 -172.268 708.034 146.199 46.5428 133.959 -1304.13 GPRESSAVG: 633100 576.573 -175.554 38.7996 -171.771 707.555 136.815 46.4855 133.619 -1303.32 ENERGY: 633100 6426.7963 12417.0918 5028.7823 240.7499 -113357.6818 1184.0997 5.1406 0.0000 35227.8534 -52827.1678 308.6445 -88055.0211 -52634.4096 310.5323 -12115.0899 104.5641 453903.4485 -4.5625 -6.3979 SMD 633200 -7.05728 -12.6375 0.217238 0 0 -406.882 PRESSURE: 633200 -11623.5 -84.8554 -60.1336 -84.8554 -11612.4 -415.064 -69.687 -432.198 -12955.5 GPRESSURE: 633200 957.055 14.5667 135.46 -15.6513 636.253 -107.551 74.0777 -153.183 -760.255 PRESSAVG: 633200 572.321 -70.3816 111.192 -70.3816 648.606 -6.92981 103.35 -23.0249 -1248.52 GPRESSAVG: 633200 563.234 -60.3973 114.794 -88.2488 651.117 -2.1815 102.376 -26.8083 -1249.32 ENERGY: 633200 6401.7900 12283.9917 5042.8459 235.6711 -113272.9202 1121.4037 6.6279 0.0000 35387.6818 -52792.9082 310.0449 -88180.5900 -52599.5891 310.3158 -12063.8035 277.6844 453682.1502 -9.1991 -11.6559 SMD 633300 -6.87185 -12.6462 0.696911 0 0 -573.866 PRESSURE: 633300 -12047.7 243.923 -62.3876 243.923 -11779.9 -116.076 -66.1723 -130.109 -13334.2 GPRESSURE: 633300 519.357 -27.6788 98.4429 148.868 794.015 -80.5903 -70.1395 -72.9542 -1083.36 PRESSAVG: 633300 546.286 -39.913 -41.0075 -39.913 707.718 -28.4287 -43.844 -45.2279 -1254.54 GPRESSAVG: 633300 556.124 -54.3358 -39.7097 -23.148 708.199 -27.8303 -41.4653 -33.6882 -1251.1 ENERGY: 633300 6485.5689 12301.2921 5071.5219 254.6333 -113492.7978 1277.6497 4.6677 0.0000 35287.6953 -52809.7688 309.1688 -88097.4642 -52624.4694 310.2657 -12387.2872 76.6716 454632.2563 -0.1776 4.4094 SMD 633400 -6.88165 -12.7358 0.681328 0 0 -568.8 PRESSURE: 633400 -11874.4 -23.9479 14.5469 -23.9479 -11816 -215.597 17.7189 -223.245 -13265.9 GPRESSURE: 633400 394.072 -152.736 -36.6388 -99.7716 711.145 -247.213 -20.0098 -395.511 -1038.9 PRESSAVG: 633400 398.769 -14.7495 12.0667 -14.7495 837.381 -43.6638 12.531 -53.2679 -1161.06 GPRESSAVG: 633400 389.85 -5.65803 24.4271 -17.1714 837.603 -44.2807 7.75102 -69.9271 -1168.36 ENERGY: 633400 6414.9446 12337.4170 5071.3795 265.3177 -113390.4092 1249.4532 5.2175 0.0000 35243.4767 -52803.2030 308.7814 -88046.6797 -52617.9263 310.5315 -12318.7805 22.1046 454455.1826 25.0282 19.6967 SMD 633500 -6.87727 -12.7828 0.339125 0 0 -450.267 PRESSURE: 633500 -11824.9 233.871 135.331 233.871 -12042.5 -142.584 146.823 -152.15 -13668.5 GPRESSURE: 633500 129.045 289.537 51.9205 141.628 471.47 -146.048 25.7617 -158.901 -1537.71 PRESSAVG: 633500 578.91 -68.8831 -69.3718 -68.8831 849.367 -55.7875 -63.0747 -66.166 -1340.97 GPRESSAVG: 633500 581.32 -68.9981 -70.5949 -75.9385 840.456 -56.2293 -59.4951 -59.4884 -1344.84 ENERGY: 633500 6383.7119 12275.7495 5041.8449 245.1543 -113368.4476 1121.1977 4.8051 0.0000 35384.9729 -52911.0114 310.0211 -88295.9843 -52727.4682 310.1718 -12511.9676 -312.3982 455082.8800 29.1007 25.6461 SMD 633600 -6.78019 -12.5009 0.76326 0 0 -597.957 PRESSURE: 633600 -11219.9 207.245 -235.003 207.245 -11090 249.461 -227.549 229.362 -13330.4 GPRESSURE: 633600 990.318 -127.761 -195.076 112.348 1212.8 241.556 -177.268 86.0372 -1044.68 PRESSAVG: 633600 675.403 -61.0651 -140.026 -61.0651 641.456 103.947 -129.828 89.0702 -1388.09 GPRESSAVG: 633600 685.754 -57.6262 -148.612 -51.2409 642.93 103.765 -131.16 100.806 -1377.96 ENERGY: 633600 6455.9114 12370.1236 5068.9256 246.4980 -113926.1369 1501.9611 6.5912 0.0000 35390.8200 -52885.3061 310.0724 -88276.1261 -52697.3505 310.1004 -11880.1296 386.1469 453224.6575 -23.7445 -16.4265 SMD 633700 -6.94878 -12.7221 0.403502 0 0 -473.326 PRESSURE: 633700 -11918.1 -261.321 -96.5011 -261.321 -11428 288.079 -90.6695 265.263 -13380.3 GPRESSURE: 633700 491.07 -122.544 -103.252 -56.0241 866.884 194.765 18.4 49.1549 -1116.51 PRESSAVG: 633700 598.881 -60.9748 -137.37 -60.9748 724.408 79.0993 -131.98 60.5507 -1299.81 GPRESSAVG: 633700 596.643 -68.2486 -138.523 -61.4237 727.557 87.6281 -120.205 53.1694 -1298.85 ENERGY: 633700 6485.0745 12225.0014 5010.3918 244.7669 -113509.6208 1209.6548 5.5078 0.0000 35457.7119 -52871.5118 310.6584 -88329.2236 -52690.1051 310.0499 -12242.1349 80.4812 454254.7242 7.8255 8.4509 SMD 633800 -7.07192 -12.8599 0.183368 0 0 -397.2 PRESSURE: 633800 -11875 -362.423 -131.332 -362.423 -11548.9 -225.374 -128.91 -248.532 -13726 GPRESSURE: 633800 555.684 -153.494 -96.1704 -168.047 408.024 29.0973 -49.7923 -175.779 -1646.68 PRESSAVG: 633800 610.274 -96.1872 -7.24205 -96.1872 698.342 105.085 -2.95244 79.118 -1291.94 GPRESSAVG: 633800 605.586 -82.8121 -3.09757 -102.561 699.504 88.5413 -5.26608 85.8373 -1295.14 ENERGY: 633800 6487.4733 12326.7400 5005.0311 253.4246 -113109.9362 1138.3152 3.1216 0.0000 34993.7554 -52902.0749 306.5935 -87895.8303 -52723.9319 310.0443 -12383.3145 -227.6584 454502.1496 5.5591 3.3151 SMD 633900 -6.51451 -12.3734 0.817216 0 0 -617.743 PRESSURE: 633900 -12078.5 -103.049 -85.8322 -103.049 -11656 6.82267 -82.4717 -14.631 -14035.1 GPRESSURE: 633900 304.119 -200.161 -68.2218 -204.79 503.582 232.408 -161.924 79.3928 -1802.89 PRESSAVG: 633900 630.589 -180.258 -56.2187 -180.258 731.221 146.971 -53.9137 122.682 -1317.72 GPRESSAVG: 633900 634.483 -188.658 -60.2964 -181.177 729.32 158.544 -60.5115 111.969 -1315.75 ENERGY: 633900 6446.9347 12383.5227 4984.2454 257.3306 -113176.0132 968.2702 4.4084 0.0000 35263.2692 -52868.0320 308.9548 -88131.3012 -52682.2152 309.9130 -12589.8545 -331.7307 454516.8404 14.6968 16.0170 SMD 634000 -7.02915 -12.8139 0.266677 0 0 -426.836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 634000 -11477.4 340.239 218.748 340.239 -11094.2 134.343 221.323 103.403 -13714.8 GPRESSURE: 634000 1281.03 140.968 192.877 190.265 1184.71 132.095 199.404 212.397 -1398.32 PRESSAVG: 634000 502.082 -90.0067 -33.5292 -90.0067 807.257 126.421 -28.9806 98.3633 -1303.21 GPRESSAVG: 634000 489.07 -85.6404 -30.8242 -83.5689 809.907 115.757 -26.3985 110.32 -1305.21 TIMING: 634000 CPU: 14467.7, 0.02274/step Wall: 14467.7, 0.02274/step, 33.8952 hours remaining, 176.097656 MB of memory 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 6488.3217 12176.6832 5030.5236 258.7511 -113451.2320 1381.2602 6.9176 0.0000 35295.5374 -52813.2371 309.2375 -88108.7745 -52632.2351 309.5749 -12095.4713 355.8063 454072.4358 2.0426 -2.0786 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 -6.71993 -12.5519 0.781401 0 0 -605.996 PRESSURE: 634100 -11989 93.586 346.079 93.586 -11352.3 -23.1886 354.885 -50.3504 -13542.5 GPRESSURE: 634100 585.379 -184.14 150.714 -125.139 893.575 2.44579 201.952 89.1074 -1236.8 PRESSAVG: 634100 514.539 -40.8475 -4.607 -40.8475 885.845 -4.29566 3.79403 -34.7371 -1336.65 GPRESSAVG: 634100 520.419 -55.7023 2.29313 -52.4635 879.473 -3.6991 -3.83155 -45.4044 -1334.45 ENERGY: 634100 6463.5748 12101.3317 5045.8282 233.9373 -113477.4938 1238.4791 6.1982 0.0000 35458.2649 -52929.8797 310.6633 -88388.1446 -52736.1892 309.4665 -12294.5704 80.7171 454208.7643 21.2459 21.8145 SMD 634200 -7.05314 -12.692 0.328543 0 0 -449.023 PRESSURE: 634200 -11797.7 -154.851 151.213 -154.851 -11186.3 -94.8362 156.556 -108.325 -13140.8 GPRESSURE: 634200 200.916 -144.782 -39.3112 -296.529 888.916 -7.42912 -20.7614 -110.844 -1271.79 PRESSAVG: 634200 455.242 -102.43 -30.0052 -102.43 716.412 16.248 -21.6011 -8.56377 -1224.09 GPRESSAVG: 634200 464.984 -90.3282 -42.4455 -90.9182 713.827 17.8733 -19.3099 1.63301 -1226.74 ENERGY: 634200 6362.0691 12263.7047 5048.2618 241.1923 -113189.4910 900.9601 3.3448 0.0000 35410.6190 -52959.3392 310.2458 -88369.9582 -52767.0589 309.7916 -12041.5766 -60.6523 455393.0548 -17.4771 -15.9749 SMD 634300 -7.04992 -12.5353 0.597857 0 0 -542.929 PRESSURE: 634300 -11577.8 -184.753 -56.7808 -184.753 -11306.8 383.085 -48.5484 359.584 -13481.5 GPRESSURE: 634300 826.599 -192.377 192.235 -78.8316 649.338 306.01 12.8852 270.454 -1386.02 PRESSAVG: 634300 593.993 -166.228 10.0518 -166.228 710.55 100.867 14.9708 82.6901 -1287.85 GPRESSAVG: 634300 592.468 -169.508 18.0103 -169.047 711.79 105.013 13.2606 71.6304 -1291.79 ENERGY: 634300 6510.4820 12127.7494 4977.9500 243.6820 -113526.2570 1259.2664 3.3116 0.0000 35341.6357 -53062.1799 309.6414 -88403.8156 -52873.4723 309.6387 -12122.0581 29.9715 454755.1559 5.5638 4.1572 SMD 634400 -6.84651 -12.7261 0.752776 0 0 -597.094 PRESSURE: 634400 -11965.3 -25.9783 -70.4904 -25.9783 -11577.8 94.8868 -54.4122 59.1287 -13635.2 GPRESSURE: 634400 515.801 4.22086 -24.9566 42.8358 527.56 109.339 -19.8266 204.891 -1254.66 PRESSAVG: 634400 568.826 -158.988 -91.9684 -158.988 695.659 108.044 -80.6541 76.9785 -1251.62 GPRESSAVG: 634400 566.345 -158.929 -99.6955 -160.13 702.682 109.945 -73.9368 78.4274 -1242.24 ENERGY: 634400 6479.8707 12356.7754 4984.0978 248.2779 -113323.5808 1051.3740 5.1728 0.0000 35066.5939 -53131.4183 307.2317 -88198.0122 -52944.4801 309.4560 -12392.7548 -70.4314 454949.0795 4.2898 8.9305 SMD 634500 -6.71208 -12.5697 0.832865 0 0 -625.264 PRESSURE: 634500 -11529.1 67.1081 -387.903 67.1081 -11479.6 -8.39969 -380.003 -37.6714 -13142.9 GPRESSURE: 634500 788.292 43.9786 -266.436 -175.742 782.157 -10.9489 -164.668 34.5918 -842.818 PRESSAVG: 634500 623.155 -116.101 -7.53202 -116.101 683.179 52.231 4.0457 22.5073 -1317.2 GPRESSAVG: 634500 622.781 -135.23 -3.09959 -117.708 683.562 57.0518 12.4793 21.3849 -1318.69 ENERGY: 634500 6462.9924 12136.8433 4954.6515 226.7527 -113561.0001 1346.5825 3.7028 0.0000 35337.3560 -53092.1187 309.6039 -88429.4748 -52904.5103 308.8376 -12050.5159 242.5437 454237.9105 -3.6224 -4.1161 SMD 634600 -6.70533 -12.6291 0.603865 0 0 -546.058 PRESSURE: 634600 -12101.5 -398.311 -91.9416 -398.311 -11789.8 423.569 -79.9788 389.678 -13319.7 GPRESSURE: 634600 669.865 -294.447 -123.089 -243.962 603.738 407.909 4.82951 391.866 -1035.89 PRESSAVG: 634600 507.289 -257.363 -27.9454 -257.363 783.289 104.959 -19.117 74.4392 -1314.82 GPRESSAVG: 634600 506.341 -234.651 -30.0752 -254.558 785.988 99.8708 -24.5967 80.8962 -1317.46 ENERGY: 634600 6514.0501 12201.8636 5040.2156 247.4268 -113632.0986 1391.7210 3.1208 0.0000 35229.1189 -53004.5818 308.6556 -88233.7008 -52821.5232 310.1459 -12403.6521 79.2387 454538.7690 -8.0817 -8.3775 SMD 634700 -6.7897 -12.6833 0.591525 0 0 -542.118 PRESSURE: 634700 -12089.2 -34.2514 -374.212 -34.2514 -11773.9 -132.674 -369.33 -159.003 -13534.3 GPRESSURE: 634700 534.882 111.915 -134.565 -7.63295 414.32 -78.6299 -248.97 -37.9214 -1265.32 PRESSAVG: 634700 586.251 -240.582 33.3827 -240.582 733.06 165.152 41.0733 134.499 -1213.55 GPRESSAVG: 634700 592.592 -238.86 33.1516 -249.105 726.688 155.586 36.7068 132.276 -1210.82 ENERGY: 634700 6480.5972 12231.2824 4977.6995 258.0840 -113381.7634 1113.7025 2.7640 0.0000 35360.4371 -52957.1967 309.8062 -88317.6338 -52773.2875 309.9388 -12465.7846 -105.3719 454615.2630 35.2548 36.1539 SMD 634800 -6.65557 -12.5254 0.512132 0 0 -514.885 PRESSURE: 634800 -11505.7 -647.999 -184.168 -647.999 -11288.2 149.487 -176.283 124.051 -12918.2 GPRESSURE: 634800 746.879 -478.348 -170.616 -589.38 718.79 122.246 62.7209 -90.7193 -573.794 PRESSAVG: 634800 611.734 -180.244 -108.8 -180.244 563.821 104.804 -101.142 78.2104 -1238.33 GPRESSAVG: 634800 607.017 -186.772 -109.539 -170.846 562.91 109.722 -97.6452 78.8149 -1242.54 ENERGY: 634800 6507.6007 12195.6629 4958.7088 240.8700 -113322.9888 1148.6640 3.8698 0.0000 35301.1503 -52966.4623 309.2867 -88267.6126 -52777.0874 309.9425 -11904.0094 297.2916 453219.9703 -20.9241 -24.2036 SMD 634900 -6.62416 -12.4714 0.528656 0 0 -520.973 PRESSURE: 634900 -11910.5 -194.059 -138.907 -194.059 -12036.3 20.3205 -126.941 -4.66499 -13522.1 GPRESSURE: 634900 310.822 -0.109312 -127.061 -27.8704 8.02832 -36.1099 -59.0843 40.5428 -1434.62 PRESSAVG: 634900 689.444 -163.479 45.6352 -163.479 563.755 106.318 54.0459 83.105 -1229.44 GPRESSAVG: 634900 685.382 -151.072 52.1644 -168.719 564.197 113.144 59.0397 79.6339 -1238.07 ENERGY: 634900 6449.8447 12180.3954 5005.1032 258.3945 -112884.6414 897.8350 3.2278 0.0000 35180.0836 -52909.7572 308.2260 -88089.8408 -52722.0055 309.3195 -12489.6011 -371.9232 455256.8752 7.9195 3.8349 SMD 635000 -6.77146 -12.3217 0.444214 0 0 -491.986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 635000 -12030 -530.222 77.0088 -530.222 -11790.2 -207.171 87.0235 -223.966 -12903.4 GPRESSURE: 635000 446.769 -437.381 -65.6822 -275.295 457.478 -177.622 228.368 -69.726 -726.318 PRESSAVG: 635000 604.893 -165.154 33.0891 -165.154 579.767 61.9674 44.3576 40.9939 -1228.23 GPRESSAVG: 635000 608.341 -163.521 19.1421 -163.423 587.657 53.9796 46.3704 51.0183 -1218.04 TIMING: 635000 CPU: 14490.4, 0.0227355/step Wall: 14490.4, 0.0227355/step, 33.8822 hours remaining, 176.097656 MB of memory 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 6491.3107 12174.9068 4958.9028 250.0038 -113264.0274 1159.8819 3.1317 0.0000 35249.9157 -52975.9740 308.8378 -88225.8897 -52788.7797 309.6925 -12241.2283 59.3100 454497.2363 -14.5230 -7.3479 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 -6.64032 -12.3553 0.470709 0 0 -501.537 PRESSURE: 635100 -11795.7 -104.749 -488.424 -104.749 -12008.1 -153.33 -483.61 -164.318 -13405.5 GPRESSURE: 635100 391.087 49.1985 -402.598 -130.997 339.343 -46.9379 -225.99 -23.8055 -1283.85 PRESSAVG: 635100 544.757 -131.802 75.3761 -131.802 584.857 47.771 83.0753 27.0004 -1169.89 GPRESSAVG: 635100 545.56 -144.061 86.6054 -129.319 575.884 51.1487 77.3613 19.4688 -1167.41 ENERGY: 635100 6478.3048 12129.4617 5043.6951 264.9168 -113490.1640 1239.3903 3.3305 0.0000 35403.9403 -52927.1246 310.1873 -88331.0648 -52737.4026 309.5689 -12403.0929 -184.4728 455881.7801 -13.4267 -15.3235 SMD 635200 -6.55209 -12.3061 0.589599 0 0 -543.187 PRESSURE: 635200 -11903.8 -341.697 113.571 -341.697 -12075.8 263.221 114.754 257.291 -13712.4 GPRESSURE: 635200 121.897 -206.255 264.217 -85.049 371.933 331.368 134.074 318.958 -1459.77 PRESSAVG: 635200 580.608 -274.909 58.9105 -274.909 698.038 54.5627 61.034 46.3954 -1245.81 GPRESSAVG: 635200 570.907 -269.834 59.2015 -272.035 706.441 57.6393 52.9166 52.2135 -1252.22 ENERGY: 635200 6427.8663 12190.0338 4993.2421 243.8205 -113516.6101 1172.5604 2.9941 0.0000 35452.2257 -53033.8673 310.6104 -88486.0930 -52843.3406 310.1922 -12563.9806 -321.9799 455573.2589 10.9465 8.3752 SMD 635300 -6.79423 -12.4258 0.878933 0 0 -644.047 PRESSURE: 635300 -10994.1 -89.7572 26.2728 -89.7572 -11038.7 116.754 27.849 111.438 -13204.9 GPRESSURE: 635300 1114.38 -256.301 -102.124 -164.445 1018.31 136.583 54.0535 -6.439 -841.467 PRESSAVG: 635300 670.833 -159.584 60.5766 -159.584 499.36 146.74 61.1213 141.425 -1259.05 GPRESSAVG: 635300 674.383 -160.046 54.6152 -165.277 494.927 137.686 64.5685 134.559 -1256.17 ENERGY: 635300 6353.4508 12206.3961 4991.8629 250.8121 -113266.7557 1248.1397 2.3213 0.0000 35146.6925 -53067.0803 307.9335 -88213.7728 -52872.9878 309.4568 -11745.8796 430.4073 455349.9069 -29.6180 -28.9548 SMD 635400 -6.79546 -12.4083 1.16848 0 0 -744.981 PRESSURE: 635400 -11762.2 -135.122 312.677 -135.122 -11707.6 517.124 320.492 508.132 -13950.7 GPRESSURE: 635400 424.588 -99.3546 83.7743 -24.7101 402.617 270.657 19.7641 232.097 -1596.54 PRESSAVG: 635400 638.862 -215.284 -3.60757 -215.284 618.721 119.583 2.91263 110.576 -1259.22 GPRESSAVG: 635400 645.843 -219.587 -12.8058 -218.755 613.732 113.075 15.1655 107.123 -1253.97 ENERGY: 635400 6401.6907 12277.1179 5003.0552 247.2059 -113364.6023 1006.6591 1.9623 0.0000 35272.1361 -53154.7751 309.0325 -88426.9112 -52966.5323 309.3532 -12473.5032 -256.4439 455402.6320 -0.5444 1.8674 SMD 635500 -7.21773 -12.6707 1.15607 0 0 -741.016 PRESSURE: 635500 -11938.1 -550.635 157.931 -550.635 -11948.3 130.773 169.359 120.758 -13874.6 GPRESSURE: 635500 388.116 -374.785 236.245 -288.329 330.665 256.148 197.932 16.784 -1524.05 PRESSAVG: 635500 765.075 -140.176 104.06 -140.176 647.903 25.4144 114.356 15.9491 -1342.32 GPRESSAVG: 635500 760.66 -127.595 110.574 -136.172 655.65 34.1383 111.292 19.207 -1342.35 ENERGY: 635500 6393.5752 12140.5003 5037.9374 242.9071 -113606.4882 1327.8780 3.8949 0.0000 35291.5134 -53168.2819 309.2023 -88459.7953 -52981.8842 309.7106 -12587.0229 -268.4214 455328.6463 23.5531 24.6518 SMD 635600 -6.64464 -12.6174 1.36317 0 0 -813.312 PRESSURE: 635600 -11597.4 -282.311 10.491 -282.311 -11732.2 -77.284 23.5794 -87.1306 -13502 GPRESSURE: 635600 477.109 -232.119 73.5379 -218.15 729.912 -3.26404 111.836 22.706 -1363.09 PRESSAVG: 635600 715.481 -209.964 74.3909 -209.964 604.758 98.2732 89.1292 88.8119 -1274.88 GPRESSAVG: 635600 705.675 -227.977 80.7737 -211.598 618.605 104.201 83.1962 85.881 -1279.67 ENERGY: 635600 6474.7183 12128.7397 5042.9750 252.3395 -113669.8848 1413.7676 4.3381 0.0000 35208.4391 -53144.5675 308.4744 -88353.0066 -52964.8192 309.6159 -12277.2214 -52.0229 455300.6803 15.1184 14.8690 SMD 635700 -6.82477 -12.6721 1.06731 0 0 -710.879 PRESSURE: 635700 -11553.7 -352.816 -163.83 -352.816 -11538.8 -83.2474 -153.406 -89.031 -13547.6 GPRESSURE: 635700 762.701 -327.28 3.85809 -271.881 1082.96 -53.5493 -288.815 -35.1266 -1325.74 PRESSAVG: 635700 688.639 -191.843 102.557 -191.843 612.711 50.8131 114.446 44.9557 -1296.47 GPRESSAVG: 635700 695.237 -191.504 110.791 -184.343 604.319 50.4681 106.294 54.8087 -1293.14 ENERGY: 635700 6382.6213 12248.0173 5027.3315 251.3449 -113590.0652 1280.9945 2.9485 0.0000 35242.6608 -53154.1465 308.7743 -88396.8072 -52967.3016 309.2829 -12213.3853 173.3064 455231.6008 1.6279 2.1378 SMD 635800 -6.74435 -12.7571 0.701375 0 0 -584.101 PRESSURE: 635800 -12030.1 -459.485 -259.367 -459.485 -12279.7 96.5286 -247.881 87.4684 -13654.4 GPRESSURE: 635800 512.971 -205.642 -144.849 -138.375 563.038 65.2753 -177.402 -21.4117 -1368.9 PRESSAVG: 635800 641.634 -146.243 -27.5199 -146.243 661.687 69.6371 -13.6768 62.9006 -1297.04 GPRESSAVG: 635800 645.557 -135.774 -26.6565 -154.124 655.711 70.8972 -6.65869 52.4888 -1292.06 ENERGY: 635800 6553.4134 12218.5783 5025.6653 256.9630 -113661.3159 1315.5793 3.3555 0.0000 35128.2455 -53159.5155 307.7718 -88287.7610 -52981.3550 309.2989 -12654.7064 -97.6319 454734.3430 2.0941 3.0693 SMD 635900 -6.88977 -12.663 0.64455 0 0 -564.708 PRESSURE: 635900 -11814.4 -667.807 -226.582 -667.807 -12301 145.453 -216.801 133.684 -13786.6 GPRESSURE: 635900 399.591 -372.655 -80.7914 -416.9 106.385 70.864 54.6091 212.211 -1637.27 PRESSAVG: 635900 681.476 -211.788 -68.6438 -211.788 598.461 54.489 -57.0635 42.4119 -1232.65 GPRESSAVG: 635900 671.725 -215.259 -72.9702 -212.079 599.182 44.8884 -55.1222 50.2704 -1242.44 ENERGY: 635900 6364.0437 12098.4534 5019.7642 232.2113 -113286.1350 930.1665 2.4126 0.0000 35445.0562 -53194.0271 310.5475 -88639.0833 -52994.0677 309.3110 -12633.9788 -377.0970 455755.4115 15.7632 9.4904 SMD 636000 -6.89825 -12.6049 0.796491 0 0 -617.839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 636000 -11805.9 -522.107 -21.0596 -522.107 -11905.3 40.1121 -14.724 32.7827 -13165.5 GPRESSURE: 636000 335.75 -511.264 297.847 -408.061 569.783 -157.339 115.451 -168.725 -855.37 PRESSAVG: 636000 699.281 -225.992 70.5997 -225.992 444.991 61.4055 78.3152 49.8633 -1184.15 GPRESSAVG: 636000 704.863 -225.01 69.1437 -224.056 433.815 61.5515 82.0654 43.4694 -1175.97 TIMING: 636000 CPU: 14513.3, 0.0228621/step Wall: 14513.3, 0.0228621/step, 34.0645 hours remaining, 176.097656 MB of memory 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 6426.8512 12231.6488 5005.0938 240.8581 -113497.3850 1295.6572 2.1211 0.0000 35089.2185 -53205.9364 307.4299 -88295.1549 -53021.1515 308.8358 -12292.2443 16.7210 454809.6027 -13.2942 -12.4324 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 -6.76246 -12.749 0.670464 0 0 -574.405 PRESSURE: 636100 -10902.3 -338.664 130.624 -338.664 -11373.6 109.875 138.625 96.0721 -12384.6 GPRESSURE: 636100 1073.08 -219.585 67.2425 -247.995 864.093 36.2257 235.475 170.992 -335.837 PRESSAVG: 636100 583.729 -229.144 129.87 -229.144 447.286 79.0666 139.215 65.3658 -1033.95 GPRESSAVG: 636100 588.201 -237.636 124.644 -227.712 448.752 74.1708 140.088 72.1333 -1039.25 ENERGY: 636100 6306.6479 12198.2833 5043.5004 265.0937 -113524.3158 1461.4198 3.1752 0.0000 35098.8945 -53147.3009 307.5147 -88246.1954 -52967.8971 308.2180 -11553.5183 533.7796 454721.0580 -0.9778 -0.7653 SMD 636200 -6.69378 -12.8452 0.753624 0 0 -603.642 PRESSURE: 636200 -10943.5 -464.717 151.132 -464.717 -12164.4 227.166 169.547 209.705 -12739.5 GPRESSURE: 636200 1011.79 -383.814 120.888 -265.508 209.503 318.444 262.092 225.017 -856.759 PRESSAVG: 636200 582.146 -273.318 96.1812 -273.318 503.838 125.014 107.242 108.989 -1195.67 GPRESSAVG: 636200 585.585 -260.181 95.9521 -272.639 503.481 132.104 94.8382 111.125 -1196.15 ENERGY: 636200 6417.9092 12288.4397 5001.2251 233.3239 -113686.3297 1373.1779 3.3149 0.0000 35258.5433 -53110.3957 308.9134 -88368.9389 -52924.5827 309.7565 -11949.1215 121.5117 454389.1177 -36.5617 -35.6948 LDB: ============= START OF LOAD BALANCING ============== 14526.6 LDB: ============== END OF LOAD BALANCING =============== 14526.6 SMD 636300 -6.86383 -12.6951 0.891939 0 0 -652.039 PRESSURE: 636300 -11328.5 -371.092 98.4567 -371.092 -11650.7 248.377 111.71 230.814 -13820.2 GPRESSURE: 636300 480.501 -412.054 145.103 -410.056 662.708 300.51 80.8689 168.441 -1442.51 PRESSAVG: 636300 792.599 -244.132 0.943356 -244.132 499.924 41.235 20.8775 19.0509 -1349.78 GPRESSAVG: 636300 796.552 -246.414 4.30073 -236.463 500.256 42.5853 31.5697 12.0939 -1349.68 ENERGY: 636300 6309.4513 12254.8853 5027.6237 232.9642 -113300.4704 1106.8650 3.4458 0.0000 35216.1686 -53149.0665 308.5422 -88365.2351 -52960.8263 309.5142 -12266.4907 -99.7665 454772.8259 -19.0845 -17.6250 LDB: ============= START OF LOAD BALANCING ============== 14528.9 LDB: TIME 14528.9 LOAD: AVG 1.57273 MAX 1.62042 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29466 LDB: TIME 14528.9 LOAD: AVG 1.57273 MAX 1.62042 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29466 LDB: ============== END OF LOAD BALANCING =============== 14528.9 SMD 636400 -6.70042 -12.7834 0.537842 0 0 -529.375 PRESSURE: 636400 -12050.2 -173.325 284.115 -173.325 -12127.3 109.49 303.623 92.5065 -13927 GPRESSURE: 636400 -154.718 -52.4286 260.719 -209.285 78.548 -91.8814 165.165 73.7918 -1651.74 PRESSAVG: 636400 684.945 -163.926 33.316 -163.926 552.778 102.671 54.4176 80.731 -1186.22 GPRESSAVG: 636400 683.35 -164.665 27.5439 -174.739 551.711 105.898 51.6545 71.2909 -1182.83 ENERGY: 636400 6389.4825 12198.0084 5007.4808 240.4567 -113192.1956 914.7975 4.5283 0.0000 35210.7802 -53226.6612 308.4950 -88437.4414 -53035.0009 308.5305 -12701.5071 -575.9693 454910.1985 17.1662 17.4109 SMD 636500 -6.74367 -12.4308 0.516454 0 0 -522.292 PRESSURE: 636500 -11365.3 -347.178 -127.195 -347.178 -11742.5 257.332 -106.474 243.742 -12863.8 GPRESSURE: 636500 979.211 -190.765 -28.6062 -247.932 528.433 156.031 -162.384 223.219 -1001.46 PRESSAVG: 636500 595.435 -145.345 5.65637 -145.345 668.761 107.334 23.8728 93.8211 -1194.31 GPRESSAVG: 636500 583.542 -135.035 17.8562 -140.017 669.673 110.887 18.3048 98.0074 -1199.09 ENERGY: 636500 6376.6990 12163.4919 5050.9396 248.3116 -113323.2632 1187.2158 4.5984 0.0000 35041.5632 -53250.4437 307.0124 -88292.0070 -53066.0654 308.7215 -11990.5330 168.7291 454421.6409 23.2963 18.0404 SMD 636600 -6.83125 -12.9542 0.508077 0 0 -519.73 PRESSURE: 636600 -11226.6 121.679 -121.64 121.679 -11524.8 806.276 -93.4727 794.543 -12913.2 GPRESSURE: 636600 1053.08 -2.08983 -136.93 60.9265 792.694 374.743 -38.0148 500.536 -722.317 PRESSAVG: 636600 576.012 -179.797 -41.7546 -179.797 631.774 153.038 -18.4892 141.635 -1304.79 GPRESSAVG: 636600 594.094 -185.068 -44.019 -185.184 631.325 143.756 -21.5195 154.79 -1305.71 ENERGY: 636600 6368.2331 12170.8463 5040.7623 251.3927 -113492.3917 1299.4834 5.3103 0.0000 35146.6793 -53209.6842 307.9333 -88356.3635 -53026.5269 308.8237 -11888.2151 374.4872 454347.1403 -32.3356 -26.7647 SMD 636700 -6.9318 -12.7705 0.639132 0 0 -565.605 PRESSURE: 636700 -11743.6 63.5635 -251.731 63.5635 -11139.9 350.718 -235.209 344.255 -14164.1 GPRESSURE: 636700 409.067 -66.5887 -40.8653 78.0188 721.479 146.408 -256.159 273.845 -1724.6 PRESSAVG: 636700 679.627 -106.083 -23.4655 -106.083 540.396 189.243 1.9561 176.524 -1275.31 GPRESSAVG: 636700 668.685 -117.852 -36.595 -100.823 543.888 191.283 5.98494 167.223 -1266.95 ENERGY: 636700 6408.6168 12243.0190 4987.7118 253.2428 -113396.0867 1148.9846 4.5667 0.0000 35147.4426 -53202.5022 307.9400 -88349.9449 -53019.0001 309.6506 -12349.2090 -198.0186 454713.8752 -18.4280 -18.1255 SMD 636800 -6.82333 -12.9436 0.278852 0 0 -440.793 PRESSURE: 636800 -11532.4 -420.886 -83.4531 -420.886 -11719.9 -71.7191 -60.2154 -95.7098 -13526.8 GPRESSURE: 636800 723.026 -182.709 -98.2775 -100.463 443.369 29.479 71.8508 41.9792 -1490.64 PRESSAVG: 636800 653.22 -201.951 -63.4217 -201.951 687.953 114.528 -44.0703 102.31 -1320.87 GPRESSAVG: 636800 650.244 -193.511 -48.1046 -206.366 688.992 116.694 -41.1831 102.318 -1332.67 ENERGY: 636800 6377.4463 12111.4245 5034.4524 258.0017 -113225.7476 1115.8156 5.9293 0.0000 35291.4931 -53031.1849 309.2021 -88322.6779 -52842.7821 308.2857 -12259.7201 -108.0819 456010.2056 6.7693 2.1901 SMD 636900 -6.90992 -12.8847 0.387328 0 0 -478.824 PRESSURE: 636900 -11525 -352.185 -365.7 -352.185 -11361 68.1431 -346.695 47.5241 -13337.5 GPRESSURE: 636900 346.566 -222.892 -103.667 -144.601 595.302 133.884 -68.8974 49.9207 -1299.27 PRESSAVG: 636900 544.274 -123.841 -60.9142 -123.841 707.635 73.5456 -40.5272 52.9865 -1166.22 GPRESSAVG: 636900 554.332 -128.744 -67.4342 -127.32 707.885 66.9732 -33.3917 62.1196 -1163.25 ENERGY: 636900 6359.6934 12067.6823 5052.7673 245.7540 -113142.9135 1122.6487 6.1085 0.0000 35296.0258 -52992.2335 309.2418 -88288.2593 -52801.8975 308.8713 -12074.4817 -119.1333 455814.0952 28.5628 32.9887 SMD 637000 -6.68046 -12.6921 0.682787 0 0 -581.812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 637000 -10874.3 214.004 -322.473 214.004 -11084 -19.3477 -308.417 -22.8958 -12958.8 GPRESSURE: 637000 963.262 250.705 -261.331 84.6323 1116.03 -12.5706 -181.754 94.2638 -979.016 PRESSAVG: 637000 541.292 -59.0516 -47.2607 -59.0516 634.899 40.1699 -29.3271 26.9551 -1184.51 GPRESSAVG: 637000 540.152 -47.8589 -43.6815 -50.4675 632.572 44.1004 -33.2286 20.1803 -1180.86 TIMING: 637000 CPU: 14536.2, 0.0229703/step Wall: 14536.2, 0.0229703/step, 34.2194 hours remaining, 176.097656 MB of memory 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 6381.0904 12206.7514 5085.1220 247.5393 -113529.6839 1359.3913 5.8686 0.0000 35272.1336 -52971.7873 309.0325 -88243.9209 -52782.6293 309.5156 -11639.0246 366.7580 454419.1718 -2.7720 -2.7108 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 -6.88791 -13.0148 0.64501 0 0 -569.037 PRESSURE: 637100 -12042.7 -130.015 -280.245 -130.015 -11876.8 548.937 -254.352 546.856 -13801 GPRESSURE: 637100 407.678 -57.1621 -137.47 -71.671 740.46 337.086 -18.497 317.104 -1247.47 PRESSAVG: 637100 720.964 44.8042 -0.916518 44.8042 602.775 140.082 24.0659 136.224 -1319.57 GPRESSAVG: 637100 717.223 29.1927 0.960029 32.7419 610.385 133.044 26.0117 137.458 -1318.1 ENERGY: 637100 6508.7954 12131.9319 4994.8854 264.8455 -113394.7801 1211.1617 7.4788 0.0000 35332.9591 -52942.7222 309.5654 -88275.6813 -52764.3774 309.4097 -12573.4790 -33.1096 455917.5783 1.3894 3.1689 SMD 637200 -6.893 -12.7644 0.960252 0 0 -678.897 PRESSURE: 637200 -11507 -105.5 -212.886 -105.5 -11532.6 429.661 -195.343 415.652 -13782 GPRESSURE: 637200 601.961 -34.9161 161.234 -61.8627 736.556 127.423 -113.812 238.308 -1541.72 PRESSAVG: 637200 664.711 -34.1125 -3.00428 -34.1125 636.492 82.787 23.6656 71.3522 -1337.94 GPRESSAVG: 637200 659.057 -32.2753 0.741083 -32.9132 640.064 88.291 22.0585 69.9433 -1342.98 ENERGY: 637200 6368.3719 12121.2343 5075.0840 245.8520 -113389.2485 1235.5121 5.8763 0.0000 35321.9357 -53015.3822 309.4688 -88337.3179 -52825.5806 309.3415 -12273.8842 -67.7335 455639.6324 -12.2457 -14.6183 SMD 637300 -6.77359 -12.9177 0.913674 0 0 -663.064 PRESSURE: 637300 -11197.4 -265.034 -332.517 -265.034 -11672.1 338.23 -313.706 323.861 -13224.6 GPRESSURE: 637300 819.252 -131.397 -85.5489 -153.537 759.972 405.571 -179.595 213.095 -1134.48 PRESSAVG: 637300 688.943 -84.5048 90.4751 -84.5048 636.031 126.668 109.007 111.94 -1287.86 GPRESSAVG: 637300 688.51 -90.7681 77.6452 -84.96 634.726 128.637 112.77 107.24 -1287.87 ENERGY: 637300 6419.6207 12346.7803 5002.0217 262.0328 -113558.3627 1454.3199 5.2938 0.0000 35098.5977 -52969.6960 307.5121 -88068.2936 -52783.0660 308.8708 -12031.3717 148.2469 456267.3548 12.3730 11.7881 SMD 637400 -7.30219 -12.675 0.282265 0 0 -444.063 PRESSURE: 637400 -11825.4 -425.71 141.237 -425.71 -11567.7 -193.668 151.07 -215.797 -13809.4 GPRESSURE: 637400 404.837 -244.278 137.004 -146.803 831.393 -167.149 227.99 41.773 -1456.01 PRESSAVG: 637400 656.954 -148.922 32.8542 -148.922 630.141 118.189 47.8504 98.4741 -1346.21 GPRESSAVG: 637400 656.203 -135.212 35.156 -138.303 625.347 117.047 46.1523 111.588 -1338.37 ENERGY: 637400 6288.4491 12172.2862 5053.6405 240.2647 -113166.2274 1123.1401 4.9784 0.0000 35310.8361 -52972.6323 309.3716 -88283.4684 -52779.3041 309.2504 -12400.8422 -73.2598 455702.7420 -19.7046 -18.9394 SMD 637500 -6.88042 -12.7415 0.464784 0 0 -507.816 PRESSURE: 637500 -11631.2 -741.794 -96.7082 -741.794 -11846.3 170.032 -90.0283 141.039 -13348.9 GPRESSURE: 637500 489.319 -505.535 -177.689 -292.687 469.198 80.578 -17.2373 83.4873 -1124.96 PRESSAVG: 637500 644.314 -185.071 -35.3242 -185.071 652.07 8.90902 -25.9316 -14.5547 -1255.14 GPRESSAVG: 637500 640.544 -194.948 -36.7525 -194.951 634.278 -1.4404 -29.2172 -23.6725 -1258.27 ENERGY: 637500 6390.3388 12331.8875 5060.4770 255.8541 -113348.7563 1115.0296 5.9455 0.0000 35113.8638 -53075.3599 307.6458 -88189.2237 -52886.2981 307.9965 -12275.4481 -55.4814 456247.9011 13.7468 5.5182 SMD 637600 -6.83016 -12.9036 0.72396 0 0 -598.2 PRESSURE: 637600 -11138.9 -410.5 80.2383 -410.5 -11223.3 38.5776 82.5649 17.5364 -13095.7 GPRESSURE: 637600 913.116 -90.6877 5.51685 -127.103 624.862 -57.5509 30.3631 -104.825 -1012.97 PRESSAVG: 637600 713.133 -111.804 19.2187 -111.804 557.32 52.5728 26.5566 25.2568 -1349.36 GPRESSAVG: 637600 721.355 -110.559 17.0438 -103.404 564.496 61.2131 25.7948 22.0674 -1351.86 ENERGY: 637600 6402.4199 12205.0399 5050.5284 239.4891 -113152.4880 1094.2350 5.0302 0.0000 35109.6967 -53046.0489 307.6093 -88155.7456 -52863.8804 308.5812 -11819.3430 175.0033 456453.1409 -26.3012 -22.0036 SMD 637700 -6.71173 -12.9209 0.948605 0 0 -676.588 PRESSURE: 637700 -11241.5 -416.788 416.301 -416.788 -11423.2 -77.2797 427.674 -98.6408 -13232.6 GPRESSURE: 637700 653.092 -371.701 195.356 -335.008 598.739 -137.076 236.374 -157.921 -1111.01 PRESSAVG: 637700 590.44 -98.5098 11.8205 -98.5098 615 -37.1979 16.5049 -55.9653 -1133.39 GPRESSAVG: 637700 582.393 -101.428 21.8394 -97.4071 619.242 -27.9559 20.7608 -55.4128 -1126.58 ENERGY: 637700 6361.9118 12142.2752 5010.1001 237.9657 -113418.0355 1251.1624 3.3023 0.0000 35369.2697 -53042.0484 309.8835 -88411.3181 -52856.9144 308.7787 -11965.7945 46.9418 456522.4490 24.0179 25.0193 SMD 637800 -6.60121 -12.7324 0.8456 0 0 -641.152 PRESSURE: 637800 -12179.7 -202.076 -286.931 -202.076 -12102 275.613 -270.256 258.716 -13562 GPRESSURE: 637800 133.663 -112.76 -11.8002 -352.377 283.393 146.012 -97.6942 73.9398 -1589.3 PRESSAVG: 637800 613.176 -121.273 112.868 -121.273 705.266 165.623 122.235 148.562 -1269.78 GPRESSAVG: 637800 621.888 -114.882 105.598 -134.794 714.558 151.838 122.822 144.613 -1280.44 ENERGY: 637800 6441.9980 12196.6862 5061.0782 244.5040 -113402.5236 1316.0128 4.3187 0.0000 35082.0700 -53055.8557 307.3673 -88137.9257 -52868.9829 308.7671 -12614.5580 -390.7488 456553.9060 16.2221 18.6676 SMD 637900 -6.69629 -12.8009 0.883507 0 0 -654.668 PRESSURE: 637900 -11460.1 188.61 -467.72 188.61 -11174.1 -130.403 -457.364 -149.432 -13252.9 GPRESSURE: 637900 903.684 114.519 -159.902 -105.132 704.299 -35.9487 -56.15 -228.495 -1097.8 PRESSAVG: 637900 488.026 -86.4799 -41.6815 -86.4799 779.572 37.7154 -29.0469 24.8825 -1314.05 GPRESSAVG: 637900 494.618 -87.857 -42.108 -74.3574 778.637 50.0455 -32.15 32.8346 -1306.61 ENERGY: 637900 6395.4925 12165.5430 5042.4815 247.6815 -113391.2334 1289.8720 4.8200 0.0000 35307.3013 -52938.0416 309.3406 -88245.3429 -52748.8146 309.2447 -11962.3754 170.0609 457093.6137 -15.4828 -11.1171 SMD 638000 -6.93134 -12.8816 0.867558 0 0 -649.475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 638000 -12021.7 -57.6287 -219.842 -57.6287 -11610.6 -125.227 -209.035 -144.161 -14226 GPRESSURE: 638000 49.3148 -247.473 -90.6509 -181.939 244.15 49.2724 -179.082 -121.8 -2012.19 PRESSAVG: 638000 638.586 -93.1596 1.46405 -93.1596 693.409 143.27 13.4094 121.396 -1219.01 GPRESSAVG: 638000 634.966 -88.8478 8.55675 -94.2847 681.695 138.809 7.3417 115.769 -1217.39 TIMING: 638000 CPU: 14559.1, 0.0228577/step Wall: 14559.1, 0.0228577/step, 34.0452 hours remaining, 176.097656 MB of memory 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 6405.3509 12243.3179 5073.4501 260.3192 -112978.8184 1001.4535 5.6367 0.0000 35020.1179 -52969.1721 306.8245 -87989.2900 -52772.1502 308.6089 -12619.4432 -572.9070 458008.7771 37.6622 33.0903 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 -6.81274 -12.698 0.713217 0 0 -596.205 PRESSURE: 638100 -11230.1 83.6469 35.9625 83.6469 -11554.4 158.734 45.1276 141.16 -12664.9 GPRESSURE: 638100 1132.47 106.827 18.4205 0.368753 1004.45 229.786 69.0028 99.0169 -602.844 PRESSAVG: 638100 464.703 -14.8646 96.1665 -14.8646 588.903 54.1483 110.051 33.3457 -1129.68 GPRESSAVG: 638100 458.686 -14.6681 94.2478 -12.3684 595.948 62.9811 108.395 30.6213 -1129.88 ENERGY: 638100 6347.3724 12167.2034 5106.6848 239.0424 -113473.4536 1468.3656 4.8674 0.0000 35191.7415 -52948.1762 308.3282 -88139.9178 -52760.7153 308.2244 -11816.4392 511.3563 456388.4719 -25.3591 -25.0834 SMD 638200 -6.63207 -12.5568 0.799099 0 0 -626.387 PRESSURE: 638200 -11722.8 56.8415 24.4212 56.8415 -11527.7 -116.166 32.699 -142.856 -13245.7 GPRESSURE: 638200 503.787 51.2816 157.359 -14.7656 656.557 -24.8443 180.973 -45.482 -1152.5 PRESSAVG: 638200 692.325 -89.1262 -36.2915 -89.1262 706.69 30.9153 -25.868 9.24559 -1342.01 GPRESSAVG: 638200 691.525 -87.7453 -46.4807 -90.8136 708.258 32.6559 -15.9433 5.7915 -1342.26 ENERGY: 638200 6495.8576 12300.1681 5013.6160 250.6670 -113603.6309 1452.7198 5.3758 0.0000 35173.3227 -52911.9039 308.1668 -88085.2266 -52721.5567 309.1999 -12165.4238 2.6133 456343.3076 19.0015 19.1737 SMD 638300 -6.7769 -12.5174 0.856273 0 0 -646.597 PRESSURE: 638300 -12259.3 -176.894 -231.732 -176.894 -12159.5 149.051 -226.636 123.871 -13481 GPRESSURE: 638300 119.367 -256.351 -26.4864 -202.531 225.934 119.641 60.3942 7.60682 -1451.47 PRESSAVG: 638300 622.962 -123.562 -13.5172 -123.562 595.634 87.784 -5.44177 61.5411 -1153.13 GPRESSAVG: 638300 632.716 -128.767 -1.29935 -129.493 596.042 76.2977 -10.3224 74.8894 -1157.97 ENERGY: 638300 6490.0550 12129.3122 5138.8782 244.4863 -113390.2718 1306.3693 3.3231 0.0000 35235.4032 -52842.4444 308.7107 -88077.8477 -52654.2613 309.5424 -12633.3068 -368.7245 456646.2579 21.8218 23.5964 SMD 638400 -6.70927 -12.2788 0.584287 0 0 -552.458 PRESSURE: 638400 -11092.9 -214.885 -155.641 -214.885 -11194.8 22.5349 -140.323 0.106563 -13096.3 GPRESSURE: 638400 1118.43 -183.708 -14.4703 -64.969 1263.78 41.1195 72.5206 11.4338 -815.648 PRESSAVG: 638400 682.794 -104.4 -61.715 -104.4 653.335 121.564 -51.6735 98.3616 -1345.83 GPRESSAVG: 638400 670.773 -98.0707 -68.3671 -105.404 652.837 121.577 -43.6507 91.0155 -1341.34 ENERGY: 638400 6442.8892 12144.5380 5046.6610 259.5893 -113514.9340 1495.7121 3.8761 0.0000 35285.3364 -52836.3319 309.1482 -88121.6683 -52652.3677 309.5430 -11794.6581 522.1888 456382.6894 -3.2346 -5.9114 SMD 638500 -6.83639 -12.4402 0.372934 0 0 -479.382 PRESSURE: 638500 -12191.3 -276.314 -205.873 -276.314 -10933.8 -112.1 -200.144 -128.242 -12888.2 GPRESSURE: 638500 307.734 -131.286 -148.147 -310.885 791.292 -52.3114 -101.25 162.632 -898.036 PRESSAVG: 638500 521.691 -175.36 -14.5558 -175.36 608.702 43.1558 -3.50492 21.9807 -1166.72 GPRESSAVG: 638500 518.447 -166.053 -10.3697 -169.065 603.711 36.9012 -6.25564 27.9827 -1169.62 ENERGY: 638500 6494.8710 12183.4618 5057.4269 234.2090 -113299.6616 1156.4951 3.4119 0.0000 35406.8757 -52762.9102 310.2130 -88169.7860 -52569.4858 309.1273 -12004.4477 66.9968 456661.4186 -12.1088 -15.8210 SMD 638600 -6.65429 -12.5567 0.360037 0 0 -475.249 PRESSURE: 638600 -11763.8 -131.315 -325.481 -131.315 -11067 -20.2825 -311.619 -42.9141 -13074.1 GPRESSURE: 638600 483.034 -171.263 -144.966 -110.84 725.5 -133.337 -84.4466 14.0449 -1293.8 PRESSAVG: 638600 396.931 -112.631 63.2683 -112.631 720.076 12.3052 72.5829 -9.391 -1136.63 GPRESSAVG: 638600 407.329 -119.239 62.4402 -104.982 729.415 17.6971 65.6686 -3.73914 -1132.83 ENERGY: 638600 6443.7501 12370.6658 5107.6647 226.7580 -113458.2490 1382.1014 4.8339 0.0000 35072.6642 -52849.8110 307.2849 -87922.4751 -52663.7699 309.2881 -11968.3100 -28.4237 456658.5851 -6.5403 1.3035 SMD 638700 -6.82589 -12.687 0.47148 0 0 -514.311 PRESSURE: 638700 -11472.2 -449.388 66.3296 -449.388 -11701.1 211.009 79.5544 187.867 -13071.6 GPRESSURE: 638700 728.773 -498.774 68.7018 -416.69 518.765 141.004 149.014 85.7152 -856.759 PRESSAVG: 638700 476.521 -107.091 47.4919 -107.091 694.286 18.5452 62.5705 -2.74751 -1232.77 GPRESSAVG: 638700 473.029 -112.863 53.4281 -118.544 693.456 15.969 62.7653 -11.8827 -1227.39 ENERGY: 638700 6316.8464 12282.0737 5087.2914 268.3398 -113514.7728 1474.9127 4.2936 0.0000 35384.0530 -52696.9621 310.0131 -88081.0152 -52509.2514 310.5695 -12081.6551 130.2598 456663.5413 -20.6557 -20.3012 SMD 638800 -6.76886 -12.2589 0.449054 0 0 -506.868 PRESSURE: 638800 -11420.5 -357.645 274.969 -357.645 -10981.3 369.381 284.348 350.732 -13556.9 GPRESSURE: 638800 854.453 -157.493 237.217 15.0628 1212.76 101.967 123.603 225.14 -1415.47 PRESSAVG: 638800 491.445 -72.4355 45.9073 -72.4355 713.769 116.824 55.7565 94.7782 -1174.72 GPRESSAVG: 638800 489.746 -84.2428 39.726 -73.2001 715.808 123.517 58.8709 92.2423 -1183.07 ENERGY: 638800 6431.7963 12307.0521 5062.4986 255.8261 -113204.4295 1228.0472 3.1861 0.0000 35382.1442 -52533.8789 309.9963 -87916.0230 -52349.9285 310.5416 -11986.2133 217.2504 456946.8028 10.1663 7.4954 SMD 638900 -6.84191 -12.3882 0.60221 0 0 -560.421 PRESSURE: 638900 -11496.1 -283.525 -8.52879 -283.525 -11456.5 137.948 4.48933 127.011 -13584.6 GPRESSURE: 638900 576.83 -90.277 -47.7748 -282.708 696.119 -22.3268 59.1137 18.2209 -1492.02 PRESSAVG: 638900 578.781 -133.863 17.1085 -133.863 727.749 128.634 29.5327 113.977 -1358.01 GPRESSAVG: 638900 582.634 -127.446 15.555 -136.203 715.192 126.275 20.9586 116.138 -1354.92 ENERGY: 638900 6449.2784 12201.9825 5099.6431 232.0062 -113275.8658 1189.0645 3.3879 0.0000 35555.9804 -52544.5227 311.5194 -88100.5032 -52351.7461 310.8298 -12179.0614 -73.0241 455911.2093 -17.1607 -19.0298 SMD 639000 -6.6769 -12.708 0.421255 0 0 -497.906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 639000 -11731.7 -116.481 -31.5834 -116.481 -11597.2 616.918 -21.2918 609.386 -12538.4 GPRESSURE: 639000 302.101 0.302646 98.1306 -83.0089 766.291 322.71 87.5491 229.788 -954.719 PRESSAVG: 639000 580.284 -46.6216 28.1613 -46.6216 666.334 138.653 41.7434 131.773 -1218.1 GPRESSAVG: 639000 583.022 -44.9003 36.1082 -41.1467 672.411 140.56 49.3811 131.775 -1219.36 TIMING: 639000 CPU: 14582, 0.0229404/step Wall: 14582, 0.0229404/step, 34.162 hours remaining, 176.097656 MB of memory 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 6387.7469 12268.6779 5087.4242 231.8657 -113272.4995 1227.0643 2.9610 0.0000 35493.1412 -52573.6182 310.9688 -88066.7595 -52386.7906 311.5027 -11955.7882 37.8913 456255.8819 9.5075 12.0240 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 -6.70075 -12.7024 0.714775 0 0 -600.22 PRESSURE: 639100 -11704.5 -176.487 -85.1573 -176.487 -11701 224.731 -73.4501 228.07 -13182.8 GPRESSURE: 639100 700.266 -411.834 -6.3064 -279.735 777.19 276.284 189.019 290.716 -1374.27 PRESSAVG: 639100 545.166 -131.397 53.5282 -131.397 611.978 164.006 66.3434 162.313 -1204.97 GPRESSAVG: 639100 546.612 -133.11 47.3084 -136.088 616.091 163.789 70.2767 163.411 -1208.71 ENERGY: 639100 6438.9149 12111.3878 5108.9329 252.4482 -113220.6063 1308.3258 2.3639 0.0000 35407.1415 -52591.0913 310.2154 -87998.2327 -52409.1908 310.6134 -12196.1064 34.3945 455679.9509 -15.9426 -15.3373 SMD 639200 -6.70041 -12.8584 0.535427 0 0 -538.263 PRESSURE: 639200 -11569.7 75.5789 84.8197 75.5789 -11931.9 199.122 94.7849 196.566 -13315.5 GPRESSURE: 639200 459.663 -29.0318 88.4955 -52.7047 409.566 165.08 94.0436 216.846 -1401.15 PRESSAVG: 639200 754.831 -91.6152 29.2234 -91.6152 628.24 156.81 41.7977 158.001 -1294.61 GPRESSAVG: 639200 749.946 -89.6363 26.1262 -83.308 622.269 160.737 42.9069 151.899 -1293.14 ENERGY: 639200 6366.7836 12291.5167 5071.5306 255.4746 -113328.5910 1255.2664 1.3896 0.0000 35373.5421 -52713.0872 309.9210 -88086.6293 -52525.5885 311.1057 -12272.3751 -177.3083 456476.8650 29.4861 26.3591 SMD 639300 -6.75632 -12.9521 0.572749 0 0 -551.576 PRESSURE: 639300 -11149.9 -69.5256 224.095 -69.5256 -10804.2 8.27122 232.841 3.50037 -12553.4 GPRESSURE: 639300 1125.6 -210.3 301.77 -193.791 1510.2 -37.9316 297.919 -50.6878 -297.303 PRESSAVG: 639300 589.911 -39.3827 37.4843 -39.3827 731.927 50.885 45.9196 49.7214 -1445.35 GPRESSAVG: 639300 591.927 -44.8164 41.2093 -45.4215 731.31 43.6165 33.878 62.2175 -1440.64 ENERGY: 639300 6322.7010 12244.8014 5099.8421 234.9810 -113882.5456 1846.8017 2.9346 0.0000 35413.9705 -52716.5133 310.2752 -88130.4838 -52527.1730 310.9531 -11502.4847 779.5000 455619.7418 -41.1717 -39.1354 SMD 639400 -6.84205 -13.1674 0.57296 0 0 -551.997 PRESSURE: 639400 -12211.3 -284.529 124.201 -284.529 -11912 -455.013 139.182 -461.675 -14132.3 GPRESSURE: 639400 -168.751 -146.879 209.481 -322.147 688.749 -190.168 155.982 -341 -1703.83 PRESSAVG: 639400 502.614 -47.2975 150.297 -47.2975 787.531 -30.8663 160.604 -33.9326 -1264.99 GPRESSAVG: 639400 495.536 -40.5817 148.317 -48.2005 789.653 -28.1778 171.262 -37.6883 -1264.43 ENERGY: 639400 6442.2374 12351.3228 5044.6181 233.6074 -113339.4726 1210.1892 2.2309 0.0000 35291.5583 -52763.7084 309.2027 -88055.2667 -52577.7198 311.1013 -12751.9061 -394.6114 457594.5744 8.3834 6.9211 SMD 639500 -7.0774 -12.9818 1.06293 0 0 -722.558 PRESSURE: 639500 -11892 163.657 -106.527 163.657 -11858.3 59.3426 -97.597 60.8493 -13750.1 GPRESSURE: 639500 354.817 4.46475 -301.775 103.773 220.627 242.101 -89.5778 127.285 -1799 PRESSAVG: 639500 562.914 -94.9137 120.364 -94.9137 679.805 -71.1314 134.261 -74.6648 -1177.55 GPRESSAVG: 639500 568.037 -98.9493 128.529 -93.0794 684.302 -71.1222 130.734 -83.1851 -1184.97 ENERGY: 639500 6487.6877 12234.0719 5032.5900 242.2079 -113394.2001 1240.3759 3.4926 0.0000 35324.0651 -52829.7090 309.4875 -88153.7741 -52634.9436 310.1328 -12500.1612 -407.8523 457168.4687 21.7230 22.4550 SMD 639600 -7.04742 -13.0718 0.650148 0 0 -579.506 PRESSURE: 639600 -12247.5 -135.585 78.4279 -135.585 -11173.3 -19.0639 93.6928 -28.7285 -13777.5 GPRESSURE: 639600 8.40012 -179.17 107.149 -192.809 930.4 47.6627 109.125 159.807 -1592.38 PRESSAVG: 639600 502.662 -105.769 80.5058 -105.769 684.806 -4.21666 92.3055 -10.9832 -1169.41 GPRESSAVG: 639600 506.117 -116.988 75.3556 -102.969 668.737 -8.16282 101.832 -13.0764 -1162.74 ENERGY: 639600 6450.9351 12205.5906 5055.6371 269.7150 -113202.2791 1129.7267 4.3892 0.0000 35292.9537 -52793.3318 309.2149 -88086.2855 -52598.4402 309.8716 -12399.4096 -217.8611 457250.7956 6.0182 4.0385 SMD 639700 -6.67379 -13.0743 0.645793 0 0 -578.341 PRESSURE: 639700 -11796.2 -54.7026 183.72 -54.7026 -11568.9 -244.98 199.999 -259.538 -13055.8 GPRESSURE: 639700 467.308 -73.6453 -88.9279 -280.473 715.278 -205.282 109.906 -60.3992 -1042.62 PRESSAVG: 639700 423.243 -149.199 52.9183 -149.199 678.717 6.65487 64.212 -1.71817 -1162.12 GPRESSAVG: 639700 426.877 -136.08 49.7306 -162.614 683.16 9.85432 56.6328 4.81586 -1162.23 ENERGY: 639700 6421.5107 12272.7346 4974.9684 246.0746 -113358.7119 1296.3137 2.7896 0.0000 35320.1648 -52824.1555 309.4533 -88144.3203 -52637.2178 309.9759 -12140.3023 46.6555 455827.2673 -20.0542 -17.3979 SMD 639800 -6.57158 -12.9119 0.546443 0 0 -544.174 PRESSURE: 639800 -10852.1 -384.761 -47.8355 -384.761 -11229.7 96.2197 -33.6986 79.4238 -12579.1 GPRESSURE: 639800 1184.18 -240.117 119.591 -211.6 947.518 153.21 -38.3625 88.1146 -501.075 PRESSAVG: 639800 414.147 -136.686 64.3331 -136.686 640.365 6.04664 76.1731 -6.77577 -1173.04 GPRESSAVG: 639800 406.899 -137.389 56.0067 -128.589 649.623 4.98841 80.4559 -11.0531 -1176.6 ENERGY: 639800 6380.9669 12231.7560 4969.9374 248.9380 -113561.9367 1457.0001 4.1347 0.0000 35468.6718 -52800.5318 310.7544 -88269.2036 -52615.7133 310.0748 -11553.6292 543.5401 455739.8265 -39.5099 -40.0257 SMD 639900 -6.55724 -12.6636 0.334786 0 0 -470.993 PRESSURE: 639900 -11100.4 -346.086 -116.521 -346.086 -11329.9 -523.997 -111.664 -528.808 -13227.6 GPRESSURE: 639900 971.721 -140.494 39.6141 -133.329 653.009 -297.564 34.0772 -207.044 -915.176 PRESSAVG: 639900 600.419 -192.111 1.88497 -192.111 689.526 56.2074 11.4965 47.6727 -1283.57 GPRESSAVG: 639900 605.333 -175.426 17.6905 -189.859 671.101 56.9537 4.91529 45.7364 -1278.94 ENERGY: 639900 6418.0806 12178.2338 4943.2101 242.5987 -113272.8905 1428.4691 1.9501 0.0000 35262.8495 -52797.4986 308.9512 -88060.3481 -52606.9644 310.3257 -11885.9683 236.5182 456354.3672 2.1253 -0.8360 SMDTITLE: TS CURRENT_POSITION FORCE SMD 640000 -6.79878 -12.9673 0.258072 0 0 -444.69 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 640000 -11722.7 -217.105 184.876 -217.105 -11168.7 -166.009 193.232 -161.618 -13015.1 GPRESSURE: 640000 574.725 -163.407 1.59466 -191.717 680.71 21.3214 56.3303 42.8517 -916.741 PRESSAVG: 640000 441.102 -251.932 99.1519 -251.932 765.265 -79.9679 108.255 -81.3078 -1166.84 GPRESSAVG: 640000 439.319 -268.34 94.7377 -251.974 773.435 -68.2828 103.285 -74.8634 -1168.15 TIMING: 640000 CPU: 14604.9, 0.0228475/step Wall: 14604.9, 0.0228475/step, 34.0174 hours remaining, 176.097656 MB of memory 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 6400.1690 12108.4320 5000.9135 240.3668 -113465.0730 1287.8297 1.4837 0.0000 35606.0501 -52819.8282 311.9581 -88425.8782 -52623.0582 310.1584 -11968.8422 112.8983 456408.6349 13.1762 14.8684 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 -6.82953 -12.8085 0.686949 0 0 -594.028 PRESSURE: 640100 -11489.8 -115.696 120.922 -115.696 -10777.3 159.345 130.644 153.12 -13259.3 GPRESSURE: 640100 916.833 -124.035 52.334 -127.756 1026.65 187.017 -42.3995 262.503 -1124.61 PRESSAVG: 640100 509.412 -211.852 33.3409 -211.852 656.278 -32.2957 45.2314 -35.0938 -1164.62 GPRESSAVG: 640100 508.581 -216.166 27.9214 -212.531 666.045 -31.5132 51.5583 -33.5329 -1167.83 ENERGY: 640100 6381.4915 12164.8243 4997.2109 257.6161 -113405.0201 1327.2313 2.2856 0.0000 35431.7816 -52842.5789 310.4312 -88274.3605 -52654.5345 310.1548 -11842.1437 272.9571 456885.6743 0.3583 2.2648 SMD 640200 -6.8897 -12.7523 0.315112 0 0 -465.201 PRESSURE: 640200 -12078.6 -59.302 56.338 -59.302 -11556.3 -201.991 67.5161 -212.185 -13979.8 GPRESSURE: 640200 385.362 -0.0892118 -65.7216 -20.0878 642.247 -29.9873 -35.7794 -3.35274 -1660.76 PRESSAVG: 640200 497.599 -156.005 100.862 -156.005 767.257 38.7656 112.8 32.3418 -1293.66 GPRESSAVG: 640200 509.481 -147.992 100.743 -152.946 765.535 27.1481 121.099 36.3831 -1296.47 ENERGY: 640200 6411.3017 12203.9645 5004.7039 247.3057 -113292.5297 1247.0928 2.8831 0.0000 35242.1094 -52933.1686 308.7694 -88175.2781 -52751.0983 309.1648 -12538.2525 -211.0512 457172.2825 -9.6018 -7.1511 LDB: ============= START OF LOAD BALANCING ============== 14618.3 LDB: ============== END OF LOAD BALANCING =============== 14618.3 SMD 640300 -6.86389 -12.8676 1.08297 0 0 -732.298 PRESSURE: 640300 -11558 -420.3 543.574 -420.3 -11319 -206.262 560.96 -211.926 -13791 GPRESSURE: 640300 631.311 -304.806 469.49 -285.56 681.082 -150.706 325.251 -79.8284 -1504.12 PRESSAVG: 640300 517.174 -116.397 60.3838 -116.397 786.188 4.44124 76.83 -2.17325 -1261.65 GPRESSAVG: 640300 506.867 -122.2 69.6427 -104.202 783.274 4.55508 67.734 -3.71838 -1250.21 ENERGY: 640300 6393.2465 12197.5353 5022.4443 236.7982 -113533.3655 1460.1464 2.9215 0.0000 35301.4448 -52918.8286 309.2893 -88220.2734 -52732.9767 309.9297 -12222.6432 -63.9106 455802.8541 13.9040 13.3088 LDB: ============= START OF LOAD BALANCING ============== 14620.6 LDB: TIME 14620.6 LOAD: AVG 1.56933 MAX 1.62213 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28914 LDB: TIME 14620.6 LOAD: AVG 1.56933 MAX 1.62213 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28914 LDB: ============== END OF LOAD BALANCING =============== 14620.6 SMD 640400 -6.75255 -13.0028 0.690296 0 0 -596.233 PRESSURE: 640400 -11208.4 -62.3226 -118.063 -62.3226 -11737.2 64.4275 -103.062 51.6675 -13506.4 GPRESSURE: 640400 827.67 -17.4063 91.3965 29.1153 458.065 -190.322 -162.623 -37.4783 -1209.52 PRESSAVG: 640400 574.561 -94.6242 97.4054 -94.6242 771.941 63.9228 110.863 54.0473 -1320.15 GPRESSAVG: 640400 570.353 -83.8705 96.2608 -113.824 779.223 65.2055 116.355 50.7707 -1327.34 ENERGY: 640400 6440.5753 12238.2647 5032.6694 229.3106 -113551.5599 1367.6674 3.0442 0.0000 35324.0891 -52915.9391 309.4877 -88240.0282 -52731.5643 309.8789 -12150.6829 25.4045 454794.2699 8.7847 7.4128 SMD 640500 -6.60894 -12.6338 0.944483 0 0 -684.883 PRESSURE: 640500 -11421.1 -522.769 179.199 -522.769 -11304.7 56.2364 188.761 44.369 -13015.1 GPRESSURE: 640500 897.739 -435.295 33.9612 -360.126 1136.73 -45.6372 45.6751 24.8355 -657.326 PRESSAVG: 640500 519.943 -175.802 92.4426 -175.802 755.902 21.8445 103.45 11.3086 -1267.23 GPRESSAVG: 640500 526.964 -182.347 92.47 -172.443 759.45 22.0262 102.257 7.50438 -1265.49 ENERGY: 640500 6289.7357 12227.5299 5033.4366 250.2107 -113715.2921 1580.3339 3.5186 0.0000 35376.7817 -52953.7451 309.9494 -88330.5268 -52764.1340 308.9638 -11913.6519 459.0482 454831.3187 2.8711 6.9756 SMD 640600 -6.68541 -12.9314 0.589313 0 0 -561.846 PRESSURE: 640600 -11476.2 -350.159 -172.655 -350.159 -11857.1 49.1876 -158.502 47.267 -12891.8 GPRESSURE: 640600 704.916 -323.577 84.2023 -225.955 716.883 80.5136 57.6448 -150.459 -1010.3 PRESSAVG: 640600 675.972 -87.6844 61.3229 -87.6844 540.88 4.9122 73.509 -3.14925 -1239.08 GPRESSAVG: 640600 673.563 -76.201 61.023 -86.3177 528.284 4.9498 75.8895 -0.297167 -1240.3 ENERGY: 640600 6374.2224 12150.8653 5012.4981 261.0230 -113524.6720 1320.1840 3.0275 0.0000 35455.4659 -52947.3857 310.6387 -88402.8516 -52760.8893 309.4651 -12075.0358 137.1674 455516.6616 -7.4101 -12.8160 SMD 640700 -6.42289 -12.7693 0.906283 0 0 -672.308 PRESSURE: 640700 -12161.6 122.39 -113.731 122.39 -11219 329.569 -94.4699 320.562 -13956 GPRESSURE: 640700 551.662 61.9605 63.9556 -40.212 714.111 296.561 64.3359 106.204 -1563 PRESSAVG: 640700 588.996 4.47908 27.8265 4.47908 681.188 79.3181 39.9451 80.5758 -1241.47 GPRESSAVG: 640700 581.981 1.52799 28.6501 5.54549 679.638 89.5429 26.3224 79.2948 -1244.46 ENERGY: 640700 6463.2284 12321.7857 5045.4147 252.3512 -113622.5350 1202.6048 3.0667 0.0000 35394.4572 -52939.6262 310.1042 -88334.0835 -52756.4016 309.9300 -12445.5164 -99.0740 454855.2672 9.5724 5.7189 SMD 640800 -6.62061 -12.8205 0.850357 0 0 -653.227 PRESSURE: 640800 -11737.6 36.7447 -326.056 36.7447 -11261.2 70.5718 -318.353 62.6805 -13578.2 GPRESSURE: 640800 377.159 31.7838 -441.625 -46.9852 355.753 -94.0648 -265.927 -159.835 -1350.37 PRESSAVG: 640800 614.042 -37.0526 42.4049 -37.0526 697.297 -12.9289 55.6833 -23.5206 -1272.85 GPRESSAVG: 640800 624.5 -39.8043 44.186 -37.6998 691.307 -25.4748 65.6357 -21.6825 -1271.99 ENERGY: 640800 6497.3599 12317.1464 5074.3150 245.0216 -113599.9694 1332.2528 2.2537 0.0000 35202.0997 -52929.5202 308.4189 -88131.6200 -52743.3684 309.0466 -12192.3141 -205.8198 454889.2999 12.8292 14.6061 SMD 640900 -6.45625 -12.6085 0.599161 0 0 -566.31 PRESSURE: 640900 -10992.3 -306.112 165.17 -306.112 -10768.7 212.588 170.69 208.101 -12876.7 GPRESSURE: 640900 824.339 33.9794 210.817 -333.632 1077.46 135.269 18.99 -58.818 -863.969 PRESSAVG: 640900 563.771 -40.2299 -101.021 -40.2299 740.133 100.815 -97.209 97.0857 -1376.32 GPRESSAVG: 640900 565.022 -41.2848 -98.0072 -43.6118 757.155 102.537 -98.6168 93.5156 -1377.59 ENERGY: 640900 6388.5361 12248.6166 5053.6712 251.7316 -113743.7173 1449.8327 3.3796 0.0000 35499.2482 -52848.7012 311.0223 -88347.9494 -52659.2644 310.1494 -11545.8908 345.9423 454086.4853 -24.1375 -18.4718 SMD 641000 -6.91622 -12.3415 0.635158 0 0 -579.162 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 641000 -11763.9 -145.26 289.291 -145.26 -11595.6 -14.2982 296.54 -20.1472 -13324.4 GPRESSURE: 641000 560.265 -143.03 254.251 -262.168 709.653 -25.7885 267.258 -248.586 -992.5 PRESSAVG: 641000 605.576 -106.126 29.9858 -106.126 794.476 -8.53465 38.261 -12.6598 -1374.24 GPRESSAVG: 641000 601.158 -105.446 30.5405 -106.434 804.294 -9.54736 33.3538 -6.47704 -1376.03 TIMING: 641000 CPU: 14627.9, 0.023009/step Wall: 14627.9, 0.023009/step, 34.2515 hours remaining, 176.097656 MB of memory 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 6519.9331 12263.0420 5040.6504 224.7113 -113629.5338 1281.9043 3.2243 0.0000 35512.6897 -52783.3788 311.1401 -88296.0685 -52593.5897 310.0067 -12227.9658 92.4727 453809.5508 8.6040 9.8079 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 -6.48936 -12.2053 0.704524 0 0 -603.607 PRESSURE: 641100 -12122 -274.469 151.273 -274.469 -11581.7 -89.658 163.34 -108.605 -13241 GPRESSURE: 641100 429.626 -228.765 63.7279 -216.279 764.788 -91.8706 157.781 -156.003 -959.234 PRESSAVG: 641100 579.365 -136.285 -5.84168 -136.285 757.331 -13.2691 2.29418 -24.7829 -1329.77 GPRESSAVG: 641100 581.52 -144.589 -9.10712 -124.29 753.041 -9.83934 1.03897 -26.0025 -1324.04 ENERGY: 641100 6399.5563 12230.5764 5031.7332 252.8774 -113293.5884 1152.1857 4.2136 0.0000 35309.6196 -52912.8261 309.3609 -88222.4457 -52719.2047 310.0388 -12314.8989 78.3931 454577.6905 2.3088 3.5075 SMD 641200 -6.78172 -12.5808 0.445146 0 0 -513.848 PRESSURE: 641200 -11242.6 -40.2772 -68.246 -40.2772 -11814 241.196 -49.0152 238.763 -13231.5 GPRESSURE: 641200 902.076 -164.65 45.6239 -77.993 719.54 0.475221 36.0585 136.246 -1088.91 PRESSAVG: 641200 479.064 -83.4886 21.7269 -83.4886 689.834 40.7035 38.1519 29.297 -1243.52 GPRESSAVG: 641200 479.14 -77.1506 10.1846 -94.8859 681.032 42.9478 45.1866 22.9785 -1246.42 ENERGY: 641200 6420.2051 12273.7961 5049.0966 243.1140 -113573.9983 1238.5203 5.0091 0.0000 35406.6610 -52937.5962 310.2111 -88344.2572 -52750.9257 310.0580 -12096.0434 177.5698 455164.8338 -24.8748 -28.7486 SMD 641300 -6.56955 -12.4629 0.716488 0 0 -608.458 PRESSURE: 641300 -11766.6 -218.695 -92.898 -218.695 -11535.3 -29.4434 -76.6404 -29.7805 -13347.6 GPRESSURE: 641300 536.349 -40.4919 33.2671 -71.5892 970.431 -94.1655 91.7626 6.8496 -1086.73 PRESSAVG: 641300 454.905 -68.7119 6.5243 -68.7119 785.244 -24.1538 24.3684 -25.997 -1254.65 GPRESSAVG: 641300 446.937 -63.8101 18.4156 -69.3861 786.711 -32.7201 20.1936 -25.163 -1259.19 ENERGY: 641300 6460.1449 12249.2585 5030.1937 254.9665 -113344.8132 1103.6256 4.1379 0.0000 35241.0500 -53001.4361 308.7602 -88242.4860 -52817.4168 308.9736 -12216.5193 140.0150 454988.4969 -4.8336 -8.5148 SMD 641400 -6.72463 -12.6424 0.52914 0 0 -543.722 PRESSURE: 641400 -11255.2 -101.113 -157.496 -101.113 -11114.4 371.032 -145.33 357.27 -12901.6 GPRESSURE: 641400 1019.1 -89.8179 -224.666 57.6411 1058.4 228.907 -56.7269 107.976 -855.059 PRESSAVG: 641400 506.271 -91.1873 -16.6107 -91.1873 704.696 104.956 -4.17626 98.0069 -1282.13 GPRESSAVG: 641400 505.476 -99.2233 -12.9354 -78.2744 699.606 98.6842 -1.75933 107.562 -1275.98 ENERGY: 641400 6474.9145 12108.3928 5018.7886 240.1116 -113438.9015 1477.4231 4.9463 0.0000 35121.7666 -52992.5580 307.7151 -88114.3246 -52811.0604 308.6816 -11757.0463 407.4800 454550.7232 -23.7213 -23.6326 SMD 641500 -6.32257 -12.4621 0.566116 0 0 -556.914 PRESSURE: 641500 -11987.6 -377.187 -10.178 -377.187 -11416.8 319.286 -2.04692 300.716 -13271.7 GPRESSURE: 641500 314.868 -178.821 -61.659 -229.599 595.484 149.732 72.0721 43.9298 -1343.14 PRESSAVG: 641500 514.72 -5.69245 -26.5933 -5.69245 691.427 145.523 -13.35 126.9 -1220.14 GPRESSAVG: 641500 518.249 -11.9177 -41.3622 -13.4646 684.262 149.25 -15.1728 119.223 -1219.27 ENERGY: 641500 6421.4148 12201.4989 5046.2033 245.4934 -113241.2997 981.0761 4.5827 0.0000 35436.0581 -52904.9723 310.4687 -88341.0305 -52719.9008 309.4285 -12225.3916 -144.2623 456239.8444 -4.6633 -5.5870 SMD 641600 -6.63961 -12.5043 0.509842 0 0 -537.713 PRESSURE: 641600 -11597.1 134.503 -128.173 134.503 -10705.6 205.063 -123.57 190.314 -13078.1 GPRESSURE: 641600 856.493 -49.1461 59.5605 186.748 1124.76 -125.795 -75.707 -204.131 -987.984 PRESSAVG: 641600 429.428 32.2356 -6.1499 32.2356 824.816 123.29 -3.69772 108.347 -1278.15 GPRESSAVG: 641600 427.247 32.6628 -9.96266 29.6052 832.348 121.96 3.304 106.177 -1282.24 ENERGY: 641600 6489.2259 12311.0256 5068.0360 250.4499 -113547.3028 1405.2773 3.4583 0.0000 35077.1305 -52942.6992 307.3240 -88019.8298 -52758.8004 309.1273 -11793.5980 331.0911 454778.0396 -7.9678 -7.5481 SMD 641700 -6.62162 -12.7272 0.365253 0 0 -487.83 PRESSURE: 641700 -11757.4 467.878 -91.2666 467.878 -10573.4 173.935 -81.6251 161.685 -13311.1 GPRESSURE: 641700 521.406 330.852 19.778 269.889 971.338 57.8551 152.22 33.5876 -1126.89 PRESSAVG: 641700 563.452 -20.5556 50.2317 -20.5556 789.607 -15.1785 60.9855 -33.9984 -1337.39 GPRESSAVG: 641700 559.134 -10.452 69.1587 -29.0838 784.757 -15.1588 50.8778 -23.2134 -1328.78 ENERGY: 641700 6430.7125 12251.0151 5040.3410 251.5339 -113623.1723 1336.3776 3.8203 0.0000 35380.2127 -52929.1593 309.9794 -88309.3720 -52749.1859 309.4930 -11880.6497 121.9525 456096.3147 5.2215 5.0360 SMD 641800 -6.64166 -12.7905 0.446486 0 0 -516.398 PRESSURE: 641800 -12570.5 -29.9911 -124.76 -29.9911 -11285.8 32.8688 -120.205 26.798 -13251.9 GPRESSURE: 641800 -213.619 -66.6698 -119.926 -7.76453 563.781 46.7869 -76.0808 -184.029 -1279.35 PRESSAVG: 641800 502.25 87.6295 14.5383 87.6295 840.443 54.3085 23.3602 42.7846 -1329.58 GPRESSAVG: 641800 508.144 78.4599 0.798771 102.71 843.511 60.6061 33.6574 34.2787 -1332.98 ENERGY: 641800 6351.1261 12393.9662 5010.6072 252.2005 -113082.9396 945.3655 2.7620 0.0000 35220.9567 -52905.9554 308.5841 -88126.9121 -52716.1246 309.3512 -12369.4202 -309.7284 456920.8135 4.3706 6.2249 SMD 641900 -7.31554 -12.493 0.385511 0 0 -495.563 PRESSURE: 641900 -11933.8 -324.406 140.058 -324.406 -11103.5 190.161 145.259 190.196 -13596.4 GPRESSURE: 641900 782.539 -196.571 3.35793 -90.2721 967.964 233.846 13.3225 -33.9442 -1376.99 PRESSAVG: 641900 484.503 11.7137 -10.3004 11.7137 737.049 26.2887 -7.26513 27.1466 -1215.65 GPRESSAVG: 641900 486.814 24.1009 -0.415246 3.32961 744.093 19.1569 -16.9093 33.9427 -1210.97 ENERGY: 641900 6421.2608 12370.6946 5067.5153 246.3797 -113592.0742 1282.9126 2.9457 0.0000 35363.9175 -52836.4480 309.8367 -88200.3655 -52653.8006 309.8360 -12211.2682 124.5044 455231.6034 1.9676 6.6472 SMD 642000 -7.40899 -12.3871 0.19647 0 0 -430.238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 642000 -11973.4 -424.251 142.18 -424.251 -11324.5 198.626 149.705 199.7 -13846.8 GPRESSURE: 642000 362.113 -116.916 -175.507 -128.576 593.018 194.268 113.268 246.787 -1741.69 PRESSAVG: 642000 569.761 -25.2021 22.0449 -25.2021 719.174 171.193 29.8381 172.037 -1355.26 GPRESSAVG: 642000 564.03 -40.2611 16.8306 -19.218 718.902 173.434 36.4193 161.835 -1358.22 TIMING: 642000 CPU: 14650.7, 0.0227925/step Wall: 14650.7, 0.0227925/step, 33.9228 hours remaining, 176.097656 MB of memory 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 6445.2953 12270.0923 5120.4027 236.6857 -113529.8518 1282.3911 2.7904 0.0000 35182.5385 -52989.6559 308.2475 -88172.1943 -52812.1802 309.4827 -12381.5580 -262.1865 456145.6657 -22.1079 -25.0949 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 -7.4006 -12.9653 0.572286 0 0 -561.142 PRESSURE: 642100 -11219.8 144.919 -167.579 144.919 -11249.3 -31.14 -159.321 -41.327 -13204 GPRESSURE: 642100 952.405 198.488 -169.137 169.123 861.53 -96.3365 -208.629 -64.7789 -970.591 PRESSAVG: 642100 646.665 39.6108 18.9341 39.6108 714.585 67.3837 26.3161 61.5988 -1288.14 GPRESSAVG: 642100 646.991 51.9529 32.2996 34.5448 713.955 72.9296 23.8867 73.0514 -1287.54 ENERGY: 642100 6424.1980 12234.3291 5075.3570 239.2915 -113338.7629 1038.4299 3.4816 0.0000 35277.4405 -53046.2353 309.0790 -88323.6758 -52862.0656 309.5927 -11891.0742 281.1149 455450.0470 24.3689 24.4685 SMD 642200 -7.35657 -13.0139 0.326236 0 0 -476.013 PRESSURE: 642200 -11953.8 33.9298 -51.9601 33.9298 -12066.3 451.251 -37.3053 428.025 -14336.5 GPRESSURE: 642200 34.0234 72.3127 -67.8551 100.397 113.287 385.405 -20.5559 235.846 -1882.98 PRESSAVG: 642200 552.841 41.1974 34.6321 41.1974 643.017 181.538 45.4357 162.171 -1225.92 GPRESSAVG: 642200 558.165 32.6954 21.5744 46.747 650.592 170.511 41.2891 147.61 -1225.6 ENERGY: 642200 6491.6164 12153.4428 5071.8831 251.4311 -113166.5933 945.7533 5.1584 0.0000 35253.2117 -52994.0964 308.8667 -88247.3081 -52805.6998 308.6334 -12785.4965 -578.5554 456594.5418 -10.0200 -5.6147 SMD 642300 -6.85228 -12.5762 0.396092 0 0 -500.628 PRESSURE: 642300 -11386.9 79.1573 56.2027 79.1573 -11253.1 -321.233 64.9558 -336.657 -13396.7 GPRESSURE: 642300 827.849 -11.1513 126.129 138.918 871.546 -137.813 79.7944 -213.508 -1010.94 PRESSAVG: 642300 348.433 54.2705 -31.5565 54.2705 827.799 99.7622 -20.0407 81.3689 -1222.43 GPRESSAVG: 642300 350.782 53.3233 -25.7767 45.1738 821.608 111.451 -22.2056 86.8358 -1222.96 ENERGY: 642300 6472.8849 12393.1802 5073.4876 249.3800 -113405.5467 1158.3309 4.0015 0.0000 35088.1474 -52966.1342 307.4205 -88054.2816 -52776.1873 309.7248 -12012.2575 229.4849 456138.4620 -15.4011 -16.8581 SMD 642400 -7.24463 -12.6889 -0.186667 0 0 -298.528 PRESSURE: 642400 -11688.2 -194.931 -319.216 -194.931 -11777.2 250.022 -311.621 243.111 -13510.9 GPRESSURE: 642400 693.936 -9.96098 -190.048 -24.4441 793.541 -8.38769 -90.0846 0.628823 -1094.06 PRESSAVG: 642400 512.287 76.7882 0.67326 76.7882 804.558 105.388 8.81232 92.1212 -1311.21 GPRESSAVG: 642400 512.204 78.3473 -0.312526 79.1375 802.245 108.748 23.6243 94.4135 -1317.53 ENERGY: 642400 6478.9849 12277.9840 5025.0904 222.5752 -113328.4733 1166.8446 4.7836 0.0000 35229.9467 -52922.2639 308.6629 -88152.2106 -52739.0481 309.5779 -12325.4398 131.1376 456425.9009 1.8782 -1.0276 SMD 642500 -6.86887 -12.6206 0.155974 0 0 -417.907 PRESSURE: 642500 -12409.3 365.852 -178.469 365.852 -12463.4 51.2566 -171.542 34.6624 -13792.9 GPRESSURE: 642500 -340.114 259.146 41.3772 389.779 -209.12 34.8885 -150.516 -113.198 -1402.52 PRESSAVG: 642500 466.461 78.0032 -27.1628 78.0032 666.063 38.2619 -21.1353 30.6852 -1131 GPRESSAVG: 642500 467.181 78.7545 -27.5363 80.2495 660.953 36.2923 -24.6066 31.6199 -1122.64 ENERGY: 642500 6557.1750 12304.0522 5006.3107 248.6698 -113226.9005 1213.6990 5.1808 0.0000 34924.4111 -52967.4019 305.9860 -87891.8130 -52782.8742 308.6014 -12888.5480 -650.5860 457747.5513 0.5094 1.8312 SMD 642600 -6.52605 -12.791 0.362988 0 0 -490.17 PRESSURE: 642600 -11916.8 409.234 109.401 409.234 -11645.9 -130.915 115.301 -156.683 -12823.6 GPRESSURE: 642600 664.464 116.098 38.0219 182.596 585.689 30.5959 172.453 -37.1194 -482.031 PRESSAVG: 642600 421.037 3.72894 36.9314 3.72894 625.819 25.9589 43.0543 6.61396 -1166.09 GPRESSAVG: 642600 421.376 -2.54615 36.1061 7.91777 621.932 21.991 32.3646 8.00907 -1172.61 ENERGY: 642600 6544.1748 12172.0141 5015.0908 260.1179 -113620.1854 1359.7154 3.9046 0.0000 35193.0197 -53072.1480 308.3394 -88265.1677 -52892.0776 308.4532 -12128.7523 256.0407 455805.8222 -39.7447 -43.1013 SMD 642700 -7.28369 -12.3648 0.651804 0 0 -590.851 PRESSURE: 642700 -11644.1 -85.1021 127.101 -85.1021 -11306.8 -129.403 134.358 -152.212 -13144.1 GPRESSURE: 642700 723.972 -193.107 190.205 -237.173 979.251 -7.82458 250.728 -204.076 -851.574 PRESSAVG: 642700 504.556 -87.5082 58.323 -87.5082 817.195 47.8007 64.0911 24.7296 -1238.36 GPRESSAVG: 642700 498.572 -80.8097 50.3829 -94.573 830.463 53.6398 64.1016 25.6499 -1238.09 ENERGY: 642700 6458.2108 12115.2483 5039.0997 232.6676 -113552.4501 1165.9629 4.4359 0.0000 35363.0508 -53173.7740 309.8291 -88536.8248 -52987.8486 309.0369 -12031.7044 283.8828 455338.4166 27.7969 30.3145 SMD 642800 -6.94474 -12.4257 0.547099 0 0 -554.824 PRESSURE: 642800 -12279.1 96.5443 -147.998 96.5443 -12249.7 455.392 -138.466 443.043 -13807.1 GPRESSURE: 642800 159.541 -112.885 149.005 -13.3648 244.55 102.284 18.0422 125.104 -1562.87 PRESSAVG: 642800 416.591 -12.3791 143.035 -12.3791 715.704 43.82 149.081 32.4857 -1140.11 GPRESSAVG: 642800 428.325 -20.6473 148.643 -4.55716 710.047 38.6991 153.112 30.1309 -1142.78 ENERGY: 642800 6549.2733 12236.2550 5020.5157 229.1069 -113519.2950 1065.5586 6.2708 0.0000 35127.9344 -53284.3803 307.7691 -88412.3147 -53099.3656 309.0386 -12778.6371 -386.2612 455187.7687 -2.6034 -1.4685 SMD 642900 -6.57278 -12.3509 0.577527 0 0 -565.742 PRESSURE: 642900 -11423.2 -141.517 81.2128 -141.517 -11504.7 182.116 91.3191 172.581 -13167.9 GPRESSURE: 642900 745.129 -190.447 237.939 -346.283 805.353 141.801 148.581 -80.1886 -886.525 PRESSAVG: 642900 436.215 -13.8828 -7.62176 -13.8828 524.526 81.7941 3.48225 68.8912 -943.988 GPRESSAVG: 642900 431.219 -5.94592 -8.65611 -20.1043 517.097 69.9695 10.9514 70.1835 -945.322 ENERGY: 642900 6480.2200 12207.3814 5051.5226 242.5537 -113449.1567 1258.5699 3.0876 0.0000 34870.6483 -53335.1732 305.5149 -88205.8215 -53140.7448 308.1958 -12031.9354 221.3190 454899.4134 5.5841 0.9979 SMD 643000 -7.05451 -12.4831 0.490041 0 0 -535.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 643000 -11821.9 126.932 -51.7199 126.932 -11857.7 -37.5849 -37.6044 -43.7774 -14003.8 GPRESSURE: 643000 451.108 155.428 -0.549225 76.6048 323.931 -82.211 23.0393 -38.7033 -1772.77 PRESSAVG: 643000 520.358 -119.709 -22.2603 -119.709 685.352 39.9909 -10.1095 34.5249 -1118.7 GPRESSAVG: 643000 514.292 -112.913 -16.7118 -127.316 692.754 51.6258 -24.0885 27.308 -1119.08 TIMING: 643000 CPU: 14673.5, 0.0228444/step Wall: 14673.5, 0.0228444/step, 33.9937 hours remaining, 176.097656 MB of memory 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 6544.7462 12140.3424 5014.5918 261.7945 -113766.9515 1159.0635 2.5341 0.0000 35335.0800 -53308.7990 309.5840 -88643.8790 -53117.2652 307.7332 -12561.1339 -332.5786 454697.4099 29.0044 29.3226 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 -6.68367 -12.3812 0.610521 0 0 -577.899 PRESSURE: 643100 -11318.3 -61.5247 -196.295 -61.5247 -11308.2 150.769 -191.548 143.667 -13114.4 GPRESSURE: 643100 778.25 -104.672 -84.601 -45.012 885.412 45.5298 -124.618 40.4751 -884.492 PRESSAVG: 643100 543.555 -141.029 32.9205 -141.029 559.31 79.8017 44.2044 75.052 -1188.92 GPRESSAVG: 643100 545.322 -146.783 37.8172 -124.926 557.65 81.7491 39.716 84.0861 -1185.81 ENERGY: 643100 6374.6361 12210.7855 5049.1907 260.6408 -113580.8149 1135.5299 3.4236 0.0000 35275.1553 -53271.4529 309.0590 -88546.6083 -53085.9118 308.4491 -11913.6395 259.7232 453705.8643 -28.6860 -27.6134 SMD 643200 -6.60515 -12.5702 0.646488 0 0 -590.741 PRESSURE: 643200 -11700.5 -113.594 -89.6488 -113.594 -11421.4 410.813 -81.0172 400.4 -13096 GPRESSURE: 643200 507.828 -62.1979 -43.8372 -150.587 798.882 -41.9487 11.9033 -86.8948 -1054.4 PRESSAVG: 643200 624.859 -54.8591 -110.818 -54.8591 602.425 2.90456 -101.512 -5.28479 -1097.25 GPRESSAVG: 643200 634.814 -63.1955 -119.801 -67.2022 606.625 -9.15823 -96.0433 0.700967 -1105.96 ENERGY: 643200 6418.2741 12197.1247 5025.5063 258.9644 -113666.9291 1254.9193 3.4961 0.0000 35259.4426 -53249.2015 308.9213 -88508.6441 -53061.7680 309.2587 -12072.6003 84.1047 453382.0065 43.3435 45.1595 SMD 643300 -6.4231 -12.3806 0.557916 0 0 -560.319 PRESSURE: 643300 -11829.8 219.656 10.528 219.656 -11992.8 418.947 22.807 411.976 -13925.2 GPRESSURE: 643300 390.17 111.047 208.103 1.493 374.983 85.5654 94.1694 204.412 -1706.82 PRESSAVG: 643300 545.408 10.0083 5.9107 10.0083 664.452 94.9789 17.5796 84.1982 -1259.74 GPRESSAVG: 643300 543.031 24.1434 8.57376 14.1999 673.119 104.166 13.1771 76.1975 -1252.17 ENERGY: 643300 6487.6326 12093.0572 5059.2587 247.4870 -113661.1657 1138.8553 4.0123 0.0000 35260.0134 -53370.8491 308.9263 -88630.8625 -53177.4118 308.8179 -12582.6050 -313.8905 453541.2254 -16.6277 -12.0073 SMD 643400 -6.73495 -12.3627 0.734211 0 0 -621.91 PRESSURE: 643400 -11651 257.478 5.41206 257.478 -11717.9 -216.697 10.0215 -225.752 -14246 GPRESSURE: 643400 458.412 160.989 241.486 18.4207 654.026 -132.17 184.796 -117.157 -1792.72 PRESSAVG: 643400 581.742 -20.0868 -59.3475 -20.0868 787.743 6.77622 -50.3362 -3.32658 -1306.97 GPRESSAVG: 643400 585.994 -34.2719 -58.1767 -31.4507 774.354 2.91125 -45.9695 -2.48664 -1301.26 ENERGY: 643400 6437.1940 12294.9579 4991.5752 235.4026 -113586.9298 1154.2138 2.2878 0.0000 35022.8471 -53448.4514 306.8484 -88471.2985 -53262.8725 308.3337 -12538.3086 -226.7593 454910.2257 20.8365 19.6958 SMD 643500 -6.76545 -12.7222 0.752651 0 0 -628.664 PRESSURE: 643500 -11644 -317.455 -139.143 -317.455 -11380.7 155.871 -134.869 141.202 -14025.5 GPRESSURE: 643500 588.132 -205.729 -316.781 -92.216 946.728 181.116 -249.453 -8.90457 -1513.39 PRESSAVG: 643500 615.699 15.6111 -87.2364 15.6111 774.66 -21.1559 -82.4667 -31.3627 -1431.95 GPRESSAVG: 643500 610.509 25.8367 -100.188 22.8504 773.757 -4.52677 -72.9212 -32.6001 -1429.54 ENERGY: 643500 6404.5191 12241.5789 5023.8724 235.0865 -113673.3482 1174.1690 3.1426 0.0000 35161.8619 -53429.1178 308.0664 -88590.9797 -53245.3460 307.8997 -12350.0742 7.1566 455527.5540 -13.8629 -15.0917 SMD 643600 -7.18515 -12.5752 1.0116 0 0 -718.968 PRESSURE: 643600 -11354 -201.017 -148.356 -201.017 -11386.7 119.168 -135.886 105.283 -13675.7 GPRESSURE: 643600 827.442 -93.2496 -146.54 -101.634 872.004 66.6721 66.551 52.4968 -1168.32 PRESSAVG: 643600 670.993 -23.0599 -53.5266 -23.0599 838.612 28.6877 -44.6328 15.5918 -1517.74 GPRESSAVG: 643600 659.554 -22.5535 -48.9421 -25.4473 836.249 8.92326 -48.7042 20.0664 -1514.9 ENERGY: 643600 6281.8107 12324.4472 4995.5118 240.9974 -113744.8053 1359.0513 4.5232 0.0000 35110.2139 -53428.2497 307.6139 -88538.4636 -53241.9609 308.7547 -12138.8181 177.0438 454766.8258 -2.7126 -6.3643 SMD 643700 -7.07473 -12.4126 0.794224 0 0 -643.801 PRESSURE: 643700 -11267 -36.3536 -271.184 -36.3536 -10885.7 -96.4191 -247.673 -109.414 -14335.3 GPRESSURE: 643700 1065.87 -30.0244 6.5017 159.214 1419.34 107.357 -30.3108 41.4073 -1770.98 PRESSAVG: 643700 686.371 -49.5298 -118.97 -49.5298 859.777 -72.4553 -99.0585 -89.6429 -1602.18 GPRESSAVG: 643700 691.186 -51.1052 -110.616 -49.577 863.421 -61.6264 -94.6402 -89.1021 -1604.09 ENERGY: 643700 6471.3397 12220.8901 5050.5778 256.9718 -113954.3713 1612.1686 5.8118 0.0000 34823.5592 -53513.0523 305.1024 -88336.6115 -53331.1152 307.6301 -12162.6447 238.0726 455689.5967 -18.6788 -16.4946 SMD 643800 -6.4244 -12.3432 0.599364 0 0 -576.455 PRESSURE: 643800 -11301.6 -60.9792 -121.906 -60.9792 -11834.5 -72.4484 -99.4793 -93.9825 -14071.7 GPRESSURE: 643800 825.432 159.317 -57.2924 -80.914 175.801 40.4376 26.9296 -197.422 -1869.58 PRESSAVG: 643800 695.686 -26.5128 -40.1253 -26.5128 766.547 -81.1672 -15.6406 -98.2818 -1445.79 GPRESSAVG: 643800 705.729 -37.3568 -39.316 -19.1178 765.066 -76.4694 -20.9769 -95.345 -1453.43 ENERGY: 643800 6447.5406 12318.6718 4960.1626 243.5968 -113545.9766 1266.1008 4.7682 0.0000 34882.2284 -53422.9075 305.6164 -88305.1359 -53237.3215 307.2978 -12402.6116 -289.4473 456631.1748 5.4793 5.7880 SMD 643900 -6.90155 -12.6971 0.565644 0 0 -565.088 PRESSURE: 643900 -11793.4 -392.904 -324.564 -392.904 -11485.7 130.617 -302.518 109.283 -13607.7 GPRESSURE: 643900 435.454 -56.9111 -318.947 -273.995 325.272 223.363 40.4297 138.669 -1294.38 PRESSAVG: 643900 634.951 -64.721 -37.0342 -64.721 744.645 -95.0017 -14.5341 -118.583 -1362.23 GPRESSAVG: 643900 620.952 -49.4854 -37.3685 -78.924 745.585 -103.579 -14.373 -125.222 -1364.45 ENERGY: 643900 6466.4490 12277.9736 4999.9354 256.6763 -113388.9045 995.5947 4.0091 0.0000 35002.4327 -53385.8337 306.6695 -88388.2665 -53205.9917 307.1856 -12295.6138 -177.8861 455789.2362 5.7885 0.6941 SMD 644000 -6.59459 -12.7205 0.574986 0 0 -568.681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 644000 -11049 -133.915 -36.2355 -133.915 -11179.1 -144.248 -11.407 -170.777 -13583 GPRESSURE: 644000 1051.06 -10.3741 34.3577 -62.5774 944.902 90.1893 115.493 -28.1187 -1247.72 PRESSAVG: 644000 721.822 -121.986 -50.2308 -121.986 667.777 41.2336 -25.4443 15.6869 -1407.88 GPRESSAVG: 644000 720.894 -130.11 -45.2939 -108.101 669.057 51.315 -21.5376 11.3808 -1399.46 TIMING: 644000 CPU: 14696.3, 0.0227874/step Wall: 14696.3, 0.0227874/step, 33.9026 hours remaining, 176.097656 MB of memory 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 6480.9958 12257.7754 4990.4483 243.6867 -113835.6027 1428.3776 4.0878 0.0000 34956.0431 -53474.1880 306.2631 -88430.2310 -53287.8675 308.1261 -11937.0619 249.4128 454870.8221 -6.0943 -3.1703 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 -7.11691 -12.4241 0.873002 0 0 -672.557 PRESSURE: 644100 -11630.6 -384.123 326.524 -384.123 -11451.3 -265.275 332.862 -289.473 -14133.9 GPRESSURE: 644100 156.151 -373.547 98.083 -305.836 513.632 -81.3136 109.733 -224.097 -1756.95 PRESSAVG: 644100 688.824 -56.6118 42.4913 -56.6118 616.849 -99.8233 57.8027 -122.697 -1281.34 GPRESSAVG: 644100 700.64 -46.6753 30.7786 -62.8201 614.769 -107.721 56.2112 -121.255 -1289.22 ENERGY: 644100 6483.1233 12084.7264 4940.5926 249.3482 -113699.2272 1201.9127 3.7490 0.0000 35273.5874 -53462.1877 309.0452 -88735.7751 -53274.7281 308.4263 -12405.2853 -362.3896 455448.6068 8.1120 8.7309 SMD 644200 -6.76265 -12.8025 0.23201 0 0 -450.227 PRESSURE: 644200 -11379.4 -86.4162 -77.5097 -86.4162 -11010.5 175.236 -70.9872 155.767 -13432.8 GPRESSURE: 644200 735.945 24.2891 178.945 -269.234 962.385 189.699 105.946 190.255 -1032.57 PRESSAVG: 644200 624.291 -92.4835 -11.3659 -92.4835 663.977 -25.4924 -5.94038 -45.2145 -1333.76 GPRESSAVG: 644200 622.333 -101.522 -7.35361 -87.9411 669.1 -30.6188 -7.06884 -32.0223 -1326.05 ENERGY: 644200 6449.3405 12266.6150 4945.7128 230.9817 -113728.6579 1387.7546 3.7580 0.0000 34946.2110 -53498.2844 306.1770 -88444.4954 -53310.7117 307.6530 -11940.9208 221.9209 455565.3646 -15.1633 -11.5373 LDB: ============= START OF LOAD BALANCING ============== 14709.5 LDB: ============== END OF LOAD BALANCING =============== 14709.5 SMD 644300 -7.03747 -12.6677 0.632872 0 0 -589.832 PRESSURE: 644300 -11784.5 52.6647 74.2919 52.6647 -11278.5 -2.26936 76.2086 -10.9486 -13574.5 GPRESSURE: 644300 738.882 163.104 -23.4555 -26.783 879.348 -8.23222 -19.3828 38.9476 -996.345 PRESSAVG: 644300 650.87 30.6042 -37.233 30.6042 672.438 -31.4099 -32.5465 -46.2822 -1318.19 GPRESSAVG: 644300 658.831 36.9623 -42.4333 36.4946 668.244 -27.0634 -21.3574 -58.1162 -1313.41 ENERGY: 644300 6341.5054 12102.3086 4989.8171 254.0359 -113702.7397 1274.7166 3.3439 0.0000 35253.3096 -53483.7025 308.8676 -88737.0122 -53296.2324 307.5138 -12212.5133 207.2954 454897.3726 1.7048 4.5542 LDB: ============= START OF LOAD BALANCING ============== 14711.8 LDB: TIME 14711.8 LOAD: AVG 1.5605 MAX 1.65489 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2814 LDB: TIME 14711.8 LOAD: AVG 1.5605 MAX 1.61882 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2814 LDB: ============== END OF LOAD BALANCING =============== 14711.8 SMD 644400 -6.66089 -12.8266 0.619904 0 0 -585.675 PRESSURE: 644400 -11843.4 312.528 242.653 312.528 -12009.3 -180.288 249.999 -191.277 -13688.5 GPRESSURE: 644400 87.5797 240.994 272.438 211.304 326.495 -223.569 258.816 59.4466 -1515.06 PRESSAVG: 644400 559.475 42.9009 108.18 42.9009 636.319 5.71152 110.828 -3.00011 -1256.14 GPRESSAVG: 644400 550.81 47.7488 116.914 32.4721 644.374 11.7305 106.501 0.430261 -1259.57 ENERGY: 644400 6425.9694 12193.0420 5016.6715 252.4390 -113415.5962 967.8841 3.0309 0.0000 35050.2333 -53506.3260 307.0883 -88556.5593 -53317.7573 307.2001 -12513.7217 -366.9955 454889.0411 -20.1165 -21.4616 SMD 644500 -7.1239 -12.4549 0.664308 0 0 -601.448 PRESSURE: 644500 -11853.4 -39.7621 83.9497 -39.7621 -11405.1 93.542 80.9464 88.9267 -12874.8 GPRESSURE: 644500 557.43 184.477 268.491 47.5204 1233.74 290.956 139.28 172.142 -719.241 PRESSAVG: 644500 561.807 105.616 65.9288 105.616 537.479 -0.812655 66.3246 -7.09685 -1100.57 GPRESSAVG: 644500 560.645 108.371 66.5739 105.533 544.129 -11.7278 70.2227 -8.05823 -1108.52 ENERGY: 644500 6349.8924 12185.1011 5044.5168 251.4110 -113594.0209 1313.4288 2.3112 0.0000 35015.9899 -53431.3697 306.7883 -88447.3596 -53243.7559 308.1465 -12044.4103 357.3112 453696.8185 -0.4291 -1.2494 SMD 644600 -6.89259 -12.7485 0.679681 0 0 -607.136 PRESSURE: 644600 -12448.4 261.192 269.154 261.192 -12039.2 -178.169 275.466 -190.65 -13534.4 GPRESSURE: 644600 133.272 331.132 289.25 212.715 455.904 -198.489 374.05 -263.937 -1287.41 PRESSAVG: 644600 462.312 78.9597 187.421 78.9597 653.195 -120.705 188.89 -129.648 -1141.2 GPRESSAVG: 644600 471.217 69.8816 190.851 80.7163 644.587 -119.364 178.876 -128.296 -1143.09 ENERGY: 644600 6345.0291 12254.8724 5007.7809 231.3916 -113363.6761 1075.9564 3.9181 0.0000 35033.5751 -53411.1525 306.9424 -88444.7276 -53221.4506 308.5535 -12674.0207 -232.7454 454247.2958 -8.5654 -9.0938 SMD 644700 -6.79172 -12.8179 0.895462 0 0 -682.444 PRESSURE: 644700 -11640.3 98.5245 430.997 98.5245 -11793.4 -255.512 439.433 -266.777 -12812.8 GPRESSURE: 644700 712.123 217.625 311.073 -8.39063 452.381 24.248 324.391 37.1135 -970.915 PRESSAVG: 644700 590.069 103.601 222.556 103.601 670.245 -73.3055 228.947 -85.0868 -1215.71 GPRESSAVG: 644700 581.489 101.58 215.58 110.022 656.177 -67.5663 217.927 -94.7747 -1213.31 ENERGY: 644700 6385.1903 12175.9550 5025.9565 260.9189 -113663.6264 1180.6177 3.5559 0.0000 35191.1129 -53440.3191 308.3226 -88631.4320 -53253.0587 308.0960 -12082.1722 64.5297 453951.9881 14.8679 8.1180 SMD 644800 -6.69237 -12.6746 0.694682 0 0 -613.042 PRESSURE: 644800 -11968.3 31.5589 205.421 31.5589 -11541.7 -204.873 209.193 -219.174 -13641.6 GPRESSURE: 644800 272.821 -170.596 45.0253 -61.7777 753.542 -81.8758 17.9486 68.3036 -1496.83 PRESSAVG: 644800 564.239 14.6097 62.587 14.6097 544.455 3.72511 69.4628 -9.80232 -1089.95 GPRESSAVG: 644800 566.888 5.62641 57.3013 16.3304 554.186 5.67892 79.0354 -1.59718 -1096.77 ENERGY: 644800 6356.8361 12330.7312 5075.2757 252.4081 -113396.7375 977.9021 3.2897 0.0000 34997.8272 -53402.4673 306.6292 -88400.2945 -53209.2663 308.4791 -12383.8952 -156.8229 454480.3672 6.2473 8.1006 SMD 644900 -6.67826 -12.7439 0.843368 0 0 -665.042 PRESSURE: 644900 -11701.3 -170.437 280.902 -170.437 -11537.3 -250.01 284.167 -263.641 -13749.7 GPRESSURE: 644900 494.682 -253.272 67.9727 -73.7474 501.321 -362.675 76.7785 -132.487 -1629.66 PRESSAVG: 644900 632.003 69.2676 77.8119 69.2676 593.47 -34.2657 79.6139 -46.7009 -1234.79 GPRESSAVG: 644900 632.259 80.02 70.1721 66.5495 594.094 -45.2288 82.6163 -41.0123 -1221.81 ENERGY: 644900 6496.6359 12317.0808 5006.8438 243.2132 -113596.3949 1049.4110 2.3701 0.0000 35115.8725 -53364.9674 307.6634 -88480.8399 -53181.4489 308.3023 -12329.4359 -211.2178 454554.9609 -3.1052 1.5127 SMD 645000 -6.89198 -12.7935 0.657273 0 0 -600.741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 645000 -11911.8 -23.2677 6.6386 -23.2677 -11550.9 5.58278 5.58632 4.94173 -13028.2 GPRESSURE: 645000 387.67 -177.468 105.618 -22.4223 441.572 -127.461 -5.84279 50.6254 -1503.44 PRESSAVG: 645000 577.601 -63.0155 194.346 -63.0155 637.79 33.8351 196.279 24.2813 -1223.53 GPRESSAVG: 645000 581.023 -63.5643 210.394 -67.1849 634.372 33.2931 190.091 24.8383 -1230.25 TIMING: 645000 CPU: 14719.1, 0.0228082/step Wall: 14719.1, 0.0228082/step, 33.9273 hours remaining, 176.097656 MB of memory 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 6531.2868 12272.3359 4974.2473 246.5619 -113428.2829 939.1054 2.9449 0.0000 35131.9412 -53329.8595 307.8042 -88461.8007 -53146.7470 308.9027 -12163.6102 -224.7314 455388.8058 -2.7120 -4.9531 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 -6.70299 -12.7476 0.438688 0 0 -525.153 PRESSURE: 645100 -11732 -182.873 208.057 -182.873 -11557.4 108.691 216.12 107.399 -13293.5 GPRESSURE: 645100 799.721 -140.365 315.687 -218.015 774.244 -145.757 192.83 229.233 -978.645 PRESSAVG: 645100 498.804 62.2756 197.355 62.2756 621.691 55.2709 199.093 55.4089 -1192.83 GPRESSAVG: 645100 501.774 64.1296 197.387 66.0339 619.676 61.7911 209.867 49.1374 -1185.78 ENERGY: 645100 6494.0442 12138.6514 5019.0876 238.1954 -114145.7509 1494.2497 2.8288 0.0000 35329.3244 -53429.3693 309.5336 -88758.6937 -53244.2947 308.2119 -12194.2865 198.4399 453241.5640 -24.1106 -21.4439 SMD 645200 -6.80948 -12.667 0.275238 0 0 -468.719 PRESSURE: 645200 -11603.3 -348.852 153.507 -348.852 -11305.4 157.312 158.04 152.372 -12817.1 GPRESSURE: 645200 810.081 -350.133 85.5477 -360.249 831.339 138.26 -54.0325 102.481 -834.829 PRESSAVG: 645200 503.216 -58.5292 190.829 -58.5292 695.843 76.8203 198.088 74.6624 -1057.95 GPRESSAVG: 645200 495.621 -56.6311 178.904 -61.2205 695.062 79.9498 188.578 82.0345 -1056.49 ENERGY: 645200 6397.6929 12205.2000 5053.7777 245.9086 -113585.9409 1197.8261 1.5068 0.0000 35172.4261 -53311.6027 308.1589 -88484.0288 -53126.9060 309.3339 -11908.6358 268.8636 454390.4326 47.0357 44.7297 SMD 645300 -6.70062 -12.5253 0.501675 0 0 -547.729 PRESSURE: 645300 -11721.1 314.581 128.998 314.581 -12295.9 79.3395 137.265 77.6591 -13626 GPRESSURE: 645300 375.811 114.223 93.9441 39.9444 166.277 199.96 -53.9048 70.7392 -1420.56 PRESSAVG: 645300 562.273 -3.57979 137.946 -3.57979 709.605 58.4746 145.216 53.286 -1260.18 GPRESSAVG: 645300 561.406 -13.9541 146.914 -10.6217 720.404 48.9301 137.563 52.5879 -1265.13 ENERGY: 645300 6486.2547 12231.3233 5046.0972 250.9207 -113696.0755 1189.8930 1.6760 0.0000 35069.2072 -53420.7034 307.2546 -88489.9106 -53232.0993 308.9850 -12547.6687 -292.8229 455215.1926 3.8996 5.5600 SMD 645400 -7.06784 -12.5014 0.262023 0 0 -464.822 PRESSURE: 645400 -12007.9 164.149 258.957 164.149 -11871.8 -257.713 271.895 -268.213 -13496.3 GPRESSURE: 645400 529.428 -4.81072 -76.5522 51.4275 531.639 -44.4919 26.8062 -56.0502 -938.564 PRESSAVG: 645400 543.976 76.9075 90.1761 76.9075 656.006 1.94026 100.582 -3.4652 -1199.99 GPRESSAVG: 645400 553.276 85.5058 91.4766 83.1459 641.883 7.99569 113.844 -7.92758 -1194.1 ENERGY: 645400 6370.5532 12325.7908 5026.7086 243.3582 -113737.9846 1321.0973 3.4973 0.0000 35116.3839 -53330.5952 307.6679 -88446.9791 -53144.9934 308.8054 -12458.6438 40.8344 454825.8441 -0.0039 0.3513 SMD 645500 -7.0489 -12.1688 0.065147 0 0 -396.776 PRESSURE: 645500 -11733.4 164.444 149.917 164.444 -11535.6 107.544 163.88 90.7476 -13855 GPRESSURE: 645500 716.283 -1.5964 -292.888 44.2642 818.416 -1.90797 -75.0054 -36.5437 -1350.53 PRESSAVG: 645500 502.153 54.6241 130.908 54.6241 720.437 32.1143 144.58 16.5825 -1209.51 GPRESSAVG: 645500 490.844 47.2347 114.429 57.3798 727.841 27.3919 144.2 18.0794 -1216.2 ENERGY: 645500 6476.5095 12285.1523 5019.5173 242.4088 -113984.2381 1446.7881 4.2562 0.0000 35082.5292 -53427.0767 307.3713 -88509.6059 -53239.5561 308.9986 -12374.6454 61.3908 454927.9060 4.3597 0.8285 SMD 645600 -6.95216 -12.2605 0.280867 0 0 -472.063 PRESSURE: 645600 -12091.3 -230.884 461.612 -230.884 -11403.5 7.92509 476.575 0.647079 -13268.8 GPRESSURE: 645600 396.466 -157.643 335.587 -158.126 777.156 11.0608 370.905 77.3337 -1315.84 PRESSAVG: 645600 489.648 -61.0024 98.6088 -61.0024 819.477 -70.3849 112.405 -84.2908 -1312.55 GPRESSAVG: 645600 494.128 -51.6124 106.612 -65.231 818.496 -62.2733 113.713 -77.8854 -1313.09 ENERGY: 645600 6415.6565 12404.3221 5076.9473 250.4575 -114010.7305 1412.0270 4.6071 0.0000 34997.9467 -53448.7665 306.6302 -88446.7132 -53258.1948 308.4955 -12254.5161 -47.4045 454574.2555 -1.1428 -0.1537 SMD 645700 -7.1581 -12.3737 0.24402 0 0 -459.611 PRESSURE: 645700 -11334.3 6.27951 431.543 6.27951 -11299.9 -3.47729 453.281 -13.3971 -13492 GPRESSURE: 645700 729.829 -89.1467 304.2 -64.8489 877.385 68.2132 362.738 185.148 -1136.34 PRESSAVG: 645700 562.561 -117.959 196.93 -117.959 730.903 -4.11729 215.412 -12.6172 -1249.92 GPRESSAVG: 645700 573.802 -117.432 201.996 -123.923 732.534 -5.6651 209.901 -19.2819 -1251.33 ENERGY: 645700 6387.4711 12360.8587 5027.0987 255.7910 -113883.1009 1303.9702 6.4398 0.0000 35121.9930 -53419.4785 307.7171 -88541.4715 -53232.0177 308.5660 -12042.0417 156.9581 453918.7334 14.5141 18.3364 SMD 645800 -7.0474 -12.4675 0.0871437 0 0 -405.46 PRESSURE: 645800 -12500.2 59.5865 75.5936 59.5865 -11540.6 -62.7021 93.9646 -69.1331 -13905.8 GPRESSURE: 645800 -145.885 -80.0822 99.666 -30.7965 474.828 107.851 60.8631 54.7258 -1627.31 PRESSAVG: 645800 400.595 -56.1867 27.6018 -56.1867 790.554 24.9877 49.0477 17.5793 -1268.93 GPRESSAVG: 645800 389.154 -60.0599 34.2528 -63.5648 784.407 29.1296 57.2481 15.7823 -1267.32 ENERGY: 645800 6361.9632 12163.7678 5109.4702 275.9185 -113481.6322 1073.2755 4.4695 0.0000 35005.2304 -53487.5372 306.6941 -88492.7675 -53298.6387 307.4914 -12648.8349 -432.7907 455509.1839 -25.9260 -31.2537 SMD 645900 -7.14622 -12.4103 0.271707 0 0 -469.924 PRESSURE: 645900 -11715.8 -55.4503 195.124 -55.4503 -11074.8 358.128 205.405 355.135 -13350.2 GPRESSURE: 645900 600.256 -73.8914 24.0202 -76.4278 1040.52 395.622 194.507 314.169 -1083.13 PRESSAVG: 645900 529.185 -66.5679 77.2133 -66.5679 836.768 23.855 92.1329 18.8214 -1332.49 GPRESSAVG: 645900 522.063 -69.5326 70.512 -43.3118 841.142 10.9747 84.1711 19.596 -1338.57 ENERGY: 645900 6418.0077 12227.0948 5050.3658 240.5067 -113805.3544 1381.7684 3.8899 0.0000 34984.5207 -53499.2004 306.5126 -88483.7210 -53314.2063 306.9710 -12046.9184 185.8838 454900.8437 11.1542 8.2135 SMD 646000 -6.98332 -12.6774 0.174613 0 0 -436.541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 646000 -11690.6 -466.902 311.177 -466.902 -11598.4 -117.914 318.069 -122.528 -13483 GPRESSURE: 646000 608.053 -492.075 65.1451 -467.674 482.156 19.7163 151.378 174.524 -1090.23 PRESSAVG: 646000 668.109 -62.633 130.118 -62.633 751.566 38.3407 138.004 33.7414 -1475.88 GPRESSAVG: 646000 683.764 -53.8493 132.416 -73.9851 748.618 45.8716 140.891 36.0782 -1467.43 TIMING: 646000 CPU: 14742, 0.0228431/step Wall: 14742, 0.0228431/step, 33.9728 hours remaining, 176.097656 MB of memory 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 6392.4324 12139.7888 5020.6839 270.3341 -113615.3962 1208.0133 3.4362 0.0000 35074.0630 -53506.6444 307.2971 -88580.7074 -53325.3924 307.7448 -12257.3392 -0.0054 454920.5746 -18.7339 -11.6812 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 -7.2322 -12.7155 0.383021 0 0 -509.288 PRESSURE: 646100 -11430.6 -29.5451 117.164 -29.5451 -11554.7 -387.578 124.398 -387.222 -13752.7 GPRESSURE: 646100 391.206 -103.129 160.926 162.523 501.579 -145.325 3.37599 77.7447 -1313.41 PRESSAVG: 646100 657.074 -113.112 47.5354 -113.112 664.952 -10.9912 55.5918 -10.4073 -1272.67 GPRESSAVG: 646100 649.349 -126.565 34.7172 -109.565 667.036 -3.16885 61.0342 -9.62782 -1266.91 ENERGY: 646100 6417.5932 12264.4583 4948.6919 249.7693 -113898.3353 1305.1042 2.7896 0.0000 35206.3411 -53503.5878 308.4561 -88709.9289 -53319.7408 308.9478 -12246.0085 -140.2098 455696.8190 16.4509 16.4922 SMD 646200 -7.07708 -13.0059 0.39386 0 0 -513.401 PRESSURE: 646200 -11504.1 195.789 218.789 195.789 -11285.8 -345.193 236.341 -348.508 -12903.6 GPRESSURE: 646200 540.672 268.641 169.098 157.763 744.889 -56.1307 414.523 -284.738 -685.132 PRESSAVG: 646200 545.876 34.5659 155.355 34.5659 697.478 -165.892 166.561 -166.321 -1243.92 GPRESSAVG: 646200 542.464 46.2703 160.83 26.5821 704.486 -177.348 164.155 -157.057 -1252.72 ENERGY: 646200 6264.9554 12297.2622 4998.6395 247.0320 -113638.6129 1303.6422 4.0010 0.0000 35019.1858 -53503.8949 306.8163 -88523.0807 -53317.2985 308.1376 -11897.8345 200.1433 454674.8729 -0.1884 -1.9224 SMD 646300 -6.88986 -12.5491 1.12846 0 0 -768.946 PRESSURE: 646300 -11919.3 -371.474 221.536 -371.474 -11676.2 240.333 226.552 242.773 -13929.1 GPRESSURE: 646300 288.463 -274.207 260.812 -190.516 752.609 115.137 235.511 220.937 -1558.22 PRESSAVG: 646300 621.803 8.07721 220.09 8.07721 624.971 -46.1837 226.413 -46.3823 -1218.83 GPRESSAVG: 646300 633.111 4.40589 223.348 16.428 632.139 -45.1064 224.969 -59.6069 -1212.86 ENERGY: 646300 6443.3328 12231.2784 5008.5143 259.0098 -113965.1600 1367.7218 2.9526 0.0000 35096.0919 -53556.2584 307.4901 -88652.3503 -53372.9808 308.6256 -12508.2033 -172.3818 454814.3962 9.3145 17.4649 SMD 646400 -7.21076 -12.8506 0.447134 0 0 -532.603 PRESSURE: 646400 -11878.3 242.692 448.044 242.692 -12285.6 -105.514 456.657 -111.374 -13706.8 GPRESSURE: 646400 574.806 195.115 223.667 205.726 642.368 29.5121 268.912 -32.8111 -1364.94 PRESSAVG: 646400 652.17 -4.96874 113.773 -4.96874 672.11 0.613918 122.229 -5.30072 -1260.17 GPRESSAVG: 646400 648.739 -7.07312 112.241 -4.97547 670.343 1.77718 105.706 1.9736 -1265.23 ENERGY: 646400 6360.7279 12200.1901 5069.0157 235.6749 -113834.6290 1359.8369 3.3045 0.0000 35141.1618 -53464.7172 307.8850 -88605.8790 -53281.2018 308.5391 -12623.5456 -49.2564 455099.3579 21.3716 17.9511 SMD 646500 -6.75845 -12.5409 0.531532 0 0 -562.27 PRESSURE: 646500 -12112.5 -308.609 169.828 -308.609 -12121.6 247.108 181.428 232.339 -13000 GPRESSURE: 646500 491.138 -14.8742 -89.6255 62.3433 676.101 -47.3548 66.5394 270.387 -892.036 PRESSAVG: 646500 593.15 -35.9479 131.359 -35.9479 678.26 30.4457 138.244 20.6369 -1223.53 GPRESSAVG: 646500 590.278 -38.7422 121.641 -36.8527 667.332 35.0033 142.983 15.2726 -1226.57 ENERGY: 646500 6367.6504 12392.0644 5010.8343 240.5357 -113883.1385 1314.8778 5.6690 0.0000 35078.6965 -53472.8104 307.3377 -88551.5069 -53293.4184 308.3094 -12411.3961 91.7343 454642.1009 15.9614 10.3461 SMD 646600 -7.11187 -12.3247 0.522795 0 0 -559.582 PRESSURE: 646600 -11751.8 -88.1249 296.788 -88.1249 -12097.1 232.53 306.954 221.825 -13407.1 GPRESSURE: 646600 645.154 37.4747 157.316 -127.263 92.5789 63.137 270.82 96.6647 -1487.5 PRESSAVG: 646600 628.761 -91.5063 122.529 -91.5063 545.054 71.0826 137.449 54.5197 -1163.31 GPRESSAVG: 646600 627.426 -93.7372 132.764 -93.2983 535.285 72.3876 146.797 51.5154 -1165.75 ENERGY: 646600 6386.7807 12257.2180 5028.3081 244.3747 -113554.1203 1092.2476 4.4551 0.0000 35036.3712 -53504.3650 306.9669 -88540.7362 -53318.7005 308.1349 -12418.6904 -249.9212 455303.0208 3.5012 -1.0146 SMD 646700 -7.0503 -12.0645 0.627609 0 0 -596.341 PRESSURE: 646700 -11721.8 494.487 117.833 494.487 -11982.4 214.942 119.031 194.424 -13599.9 GPRESSURE: 646700 382.74 229.447 -26.19 247.344 179.889 -14.589 14.8577 95.7138 -1532.34 PRESSAVG: 646700 558.784 -48.2271 84.0865 -48.2271 650.646 99.9195 89.8083 83.4622 -1211.17 GPRESSAVG: 646700 553.65 -62.874 87.3529 -41.6121 659.528 88.2414 85.2314 92.4348 -1201.39 ENERGY: 646700 6442.7207 12127.2702 5044.6137 259.9139 -113634.3519 1065.4598 4.2117 0.0000 35300.8993 -53389.2628 309.2845 -88690.1620 -53200.0352 308.1038 -12434.6710 -323.2382 455499.3305 -0.5795 3.9295 SMD 646800 -7.3634 -12.2099 0.211709 0 0 -452.207 PRESSURE: 646800 -11328.6 215.151 444.067 215.151 -11260 275.091 435.532 260.595 -12666.2 GPRESSURE: 646800 1081.81 125.865 214.733 -15.0808 1171.71 315.14 383.203 236.629 -491.011 PRESSAVG: 646800 587.3 20.3389 181.555 20.3389 600.149 119.564 177.945 102.957 -1202.32 GPRESSAVG: 646800 607.638 44.1211 177.14 4.9759 596.581 133.3 185.436 99.1837 -1207.6 ENERGY: 646800 6255.3167 12227.0756 5089.4163 255.8784 -113816.9888 1424.0322 3.9206 0.0000 35058.3256 -53503.0234 307.1592 -88561.3489 -53318.2126 307.5326 -11751.5955 587.5012 453832.7761 -4.9558 -1.1255 SMD 646900 -7.20176 -11.707 0.273027 0 0 -473.856 PRESSURE: 646900 -11865.5 237.058 119.446 237.058 -12168.5 -113.586 107.034 -128.388 -13589.7 GPRESSURE: 646900 579.965 36.0842 29.9558 233.319 244.26 12.6269 -22.9989 19.0602 -1341.59 PRESSAVG: 646900 653.877 -97.1953 114.006 -97.1953 655.694 56.6021 105.071 42.1063 -1260.09 GPRESSAVG: 646900 636.94 -91.3806 119.514 -86.4396 666.385 58.4501 102.786 47.0969 -1255.5 ENERGY: 646900 6409.9091 12097.4733 5049.9617 231.8368 -113715.6013 1116.8763 3.5025 0.0000 35320.8558 -53485.1859 309.4594 -88806.0417 -53297.8407 307.5047 -12541.2007 -172.4555 453776.3356 16.4949 15.9418 SMD 647000 -7.07284 -12.2758 0.251298 0 0 -466.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 647000 -11435.3 44.9791 286.075 44.9791 -11825.2 188.939 270.837 173.415 -13162.9 GPRESSURE: 647000 894.679 -123.077 306.616 -89.1455 516.414 272.661 207.71 19.4561 -951.799 PRESSAVG: 647000 636.008 -11.4411 208.558 -11.4411 506.862 126.977 196.47 113.501 -1143.42 GPRESSAVG: 647000 632.141 -20.0691 196.827 -4.51833 501.352 119.58 197.232 108.61 -1145.23 TIMING: 647000 CPU: 14764.9, 0.0228983/step Wall: 14764.9, 0.0228983/step, 34.0485 hours remaining, 176.097656 MB of memory 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 6459.7274 12257.6543 4944.7980 241.8508 -113757.8808 1282.4666 4.6654 0.0000 34949.1337 -53617.5845 306.2026 -88566.7182 -53429.9198 308.2242 -12141.1652 153.0980 453562.7141 -0.1844 -3.9120 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 -7.25733 -12.1592 0.61014 0 0 -591.662 PRESSURE: 647100 -11944.6 -143.512 476.789 -143.512 -12193.4 96.2185 470.808 78.7109 -13695.1 GPRESSURE: 647100 638.122 -235.796 348.524 -243.166 237.415 -31.2012 415.826 44.1905 -1589.62 PRESSAVG: 647100 621.217 -29.6576 229.396 -29.6576 551.652 82.0472 219.298 60.9013 -1039.55 GPRESSAVG: 647100 628.729 -34.8575 229.588 -34.4741 556.59 74.2795 228.896 68.1777 -1043.82 ENERGY: 647100 6537.3118 12164.8436 4981.9746 221.7209 -113625.0557 1237.3319 3.9446 0.0000 34843.5668 -53634.3616 305.2777 -88477.9284 -53452.4355 307.9514 -12611.0716 -238.0264 454677.4389 44.4382 47.1663 SMD 647200 -7.02513 -12.4438 0.4606 0 0 -540.06 PRESSURE: 647200 -11726.4 -76.1341 12.6765 -76.1341 -11851 121.906 8.48855 116.636 -13086.6 GPRESSURE: 647200 486.804 82.8301 -46.1608 -46.3816 738.834 -110.737 -42.3591 121.428 -1038.23 PRESSAVG: 647200 554.075 72.6989 110.012 72.6989 611.246 72.8054 105.8 61.325 -1098.86 GPRESSAVG: 647200 546.027 74.75 110.493 82.8766 611.795 74.9317 103.429 51.057 -1104.14 ENERGY: 647200 6460.0695 12247.2676 5031.7590 253.7561 -113947.6626 1498.6093 2.7102 0.0000 34959.4112 -53494.0797 306.2926 -88453.4910 -53312.5362 307.5263 -12221.3036 62.4703 454259.4544 22.1536 17.8939 SMD 647300 -6.76291 -12.4665 0.52179 0 0 -561.665 PRESSURE: 647300 -11657.9 -9.73836 156.438 -9.73836 -11719.3 162.365 146.774 149.375 -13100.1 GPRESSURE: 647300 631.925 -155.051 -98.2289 34.5101 709.295 195.01 82.1422 115.954 -899.915 PRESSAVG: 647300 543.926 22.4721 174.896 22.4721 546.885 42.8648 169.369 36.6725 -1036.99 GPRESSAVG: 647300 544.765 22.5689 177.001 19.5052 546.67 46.4704 170.903 37.659 -1033.83 ENERGY: 647300 6525.3222 12104.5552 4999.3248 222.6814 -113573.3428 1205.8589 4.2640 0.0000 34974.2593 -53537.0772 306.4227 -88511.3364 -53351.8424 307.4703 -12159.1092 147.1016 454363.9124 17.9414 19.2005 SMD 647400 -7.13538 -12.3856 0.454424 0 0 -538.61 PRESSURE: 647400 -11374 65.3379 328.049 65.3379 -11752.6 152.851 322.608 144.101 -13654.7 GPRESSURE: 647400 639.054 109.757 154.679 142.874 647.179 36.2515 67.3329 78.5846 -1230.94 PRESSAVG: 647400 474.589 0.463605 85.9718 0.463605 529.049 31.4559 77.5669 22.1687 -1043.12 GPRESSAVG: 647400 479.132 -0.771226 92.0615 1.32202 526.401 20.714 63.6751 25.2406 -1036.88 ENERGY: 647400 6364.2913 12224.8077 4999.9989 240.6232 -113660.5776 1412.5959 3.7434 0.0000 34863.6988 -53550.8184 305.4540 -88414.5172 -53358.9030 307.8438 -12260.4458 18.4301 454249.7855 -13.1594 -10.4491 SMD 647500 -7.27001 -12.8717 0.983066 0 0 -722.604 PRESSURE: 647500 -11665 -420.807 521.651 -420.807 -11768.6 -106.75 518.305 -110.564 -13272.7 GPRESSURE: 647500 658.437 -156.805 323.973 -459.755 945.971 3.71133 369.485 -152.137 -843.384 PRESSAVG: 647500 598.625 -10.303 134.446 -10.303 502.455 53.1605 130.355 44.4475 -1127.02 GPRESSAVG: 647500 599.617 2.87718 134.943 -27.1038 502.225 62.415 132.012 52.9611 -1131.76 ENERGY: 647500 6424.8424 12172.9638 5012.4257 240.4006 -113705.5785 1345.5519 3.4660 0.0000 35053.2381 -53452.6901 307.1147 -88505.9282 -53269.8497 307.5992 -12235.4304 253.6747 454070.3530 -8.6461 -9.9712 SMD 647600 -7.06456 -12.8946 0.954149 0 0 -712.906 PRESSURE: 647600 -11520.1 -297.503 31.3455 -297.503 -12001.3 -374.521 45.4825 -396.651 -13256.8 GPRESSURE: 647600 765.507 -96.3756 -187.235 123.672 627.36 -245.753 117.672 -278.147 -1113.61 PRESSAVG: 647600 698.854 -33.5812 162.215 -33.5812 454.916 22.8465 164.736 12.3048 -1094.38 GPRESSAVG: 647600 704.04 -34.1865 159.772 -19.551 453.616 28.4373 162.122 12.3046 -1093.92 ENERGY: 647600 6349.7077 12160.3306 5035.6439 263.9584 -113475.7504 1263.1685 3.4200 0.0000 35063.4072 -53336.1141 307.2038 -88399.5213 -53153.3184 307.6842 -12259.4028 93.0860 455004.6212 19.7960 21.2440 SMD 647700 -7.14909 -12.7134 0.862764 0 0 -681.507 PRESSURE: 647700 -11724.3 156.914 354.763 156.914 -11478 -225.428 361.255 -224.826 -13214.2 GPRESSURE: 647700 621.527 125.755 221.302 103.805 617.98 -26.9068 242.745 -216.882 -1148.46 PRESSAVG: 647700 650.077 -29.7328 106.381 -29.7328 466.352 57.2462 115.115 49.3954 -1184.74 GPRESSAVG: 647700 648.676 -31.5077 107.634 -39.3375 463.74 50.1109 123.468 45.035 -1188.81 ENERGY: 647700 6359.2231 12195.1469 4988.0180 257.1052 -113452.4033 1159.1217 3.2301 0.0000 35133.4741 -53357.0841 307.8176 -88490.5583 -53174.9463 307.6264 -12138.8182 30.3489 455076.8926 -22.7693 -25.4654 SMD 647800 -7.12954 -12.3638 0.542881 0 0 -570.729 PRESSURE: 647800 -11730.9 -74.1756 -16.6269 -74.1756 -12468.4 242.246 -14.405 236.407 -13746.8 GPRESSURE: 647800 204.722 -157.798 -132.436 -3.88424 136.921 280.877 40.2537 259.559 -1635.69 PRESSAVG: 647800 596.241 20.758 27.2745 20.758 600.328 106.244 29.3808 102.894 -1176.54 GPRESSAVG: 647800 590.26 19.7711 23.4516 28.8244 594.994 109.46 14.9173 89.4518 -1171.93 ENERGY: 647800 6436.2115 12183.5204 5022.6899 249.3971 -113452.5957 1208.8547 2.1670 0.0000 34967.2622 -53382.4929 306.3614 -88349.7550 -53197.9713 308.3178 -12648.6802 -431.3473 455211.5068 6.6768 4.4408 SMD 647900 -7.71753 -12.3632 0.336093 0 0 -499.239 PRESSURE: 647900 -11158.8 -164.625 258.283 -164.625 -11486.5 73.2858 260.495 54.2871 -12638.4 GPRESSURE: 647900 938.068 -225.81 211.759 -179.568 622.998 -89.2486 179.002 2.06794 -890.862 PRESSAVG: 647900 627.351 7.34404 143.754 7.34404 510.626 120.917 145.779 109.292 -1198.32 GPRESSAVG: 647900 623.511 -2.34287 143.269 -1.64564 515.386 117.29 159.264 111.056 -1196.27 ENERGY: 647900 6344.1133 12303.0447 5012.8752 237.5018 -113255.7615 1206.2503 2.6575 0.0000 34922.9697 -53226.3490 305.9733 -88149.3186 -53046.7265 307.6883 -11761.2257 223.4011 454314.3038 -20.1138 -19.1228 SMD 648000 -7.99817 -11.9995 0.150307 0 0 -435.045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 648000 -11001 418.211 23.3858 418.211 -11131.4 193.017 20.8217 170.963 -12648 GPRESSURE: 648000 940.384 290.347 -109.102 156.693 1116.99 54.0751 -13.0237 -295.77 -725.845 PRESSAVG: 648000 614.348 -23.0457 11.6842 -23.0457 562.286 141.592 13.3621 119.596 -1186.01 GPRESSAVG: 648000 621.166 -24.6838 22.5601 -14.5298 564.973 140.33 14.0716 121.259 -1191.19 TIMING: 648000 CPU: 14787.7, 0.0227897/step Wall: 14787.7, 0.0227897/step, 33.8808 hours remaining, 176.097656 MB of memory 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 6434.6812 12151.1428 5050.3156 247.7990 -113316.2038 1159.5570 2.5477 0.0000 34988.4611 -53281.6996 306.5471 -88270.1606 -53099.8124 307.7373 -11593.4598 443.8446 454293.7007 -3.1262 -1.6852 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 -7.8803 -12.434 0.119947 0 0 -424.846 PRESSURE: 648100 -12259.2 447.895 632.389 447.895 -11728.5 -14.4172 632.487 -43.5603 -13402.3 GPRESSURE: 648100 170.859 75.0467 315.102 420.713 529.272 103.029 326.58 24.7307 -1274.47 PRESSAVG: 648100 635.36 87.7625 35.792 87.7625 466.704 50.7143 33.7303 24.5875 -1118.75 GPRESSAVG: 648100 636.031 83.1468 21.2774 82.7002 471.443 57.8719 35.0473 26.5932 -1114.52 ENERGY: 648100 6470.4866 12259.5387 5010.2775 249.5256 -113669.5333 1165.2460 4.7066 0.0000 35204.4515 -53305.3008 308.4395 -88509.7523 -53120.1293 308.4627 -12463.3337 -191.4458 453843.4044 -5.5624 -2.3495 SMD 648200 -7.3737 -12.737 0.742155 0 0 -641.345 PRESSURE: 648200 -11269.2 -139.801 322.339 -139.801 -11789.2 -305.871 311.896 -336.012 -13558.4 GPRESSURE: 648200 969.885 -156.281 79.9046 17.4193 573.352 -119.866 155.167 -244.668 -1090.78 PRESSAVG: 648200 739.264 8.98428 186.08 8.98428 575.314 -28.1984 179.062 -57.9413 -1247.7 GPRESSAVG: 648200 740.427 20.0195 190.697 -1.60926 569.768 -28.9456 173.23 -54.983 -1244.82 ENERGY: 648200 6311.8595 12220.1014 5077.9728 241.3728 -113600.7368 1181.1718 6.2837 0.0000 35279.5886 -53282.3861 309.0978 -88561.9748 -53101.2026 308.5196 -12205.6190 150.8185 452532.8688 22.2929 21.7920 LDB: ============= START OF LOAD BALANCING ============== 14801 LDB: ============== END OF LOAD BALANCING =============== 14801 SMD 648300 -7.36337 -13.0353 0.790155 0 0 -658.367 PRESSURE: 648300 -11675.7 -127.354 616.392 -127.354 -12269.1 -383.781 614.609 -406.833 -13870.5 GPRESSURE: 648300 492.491 -274.675 229.031 -63.3785 47.4841 -153.771 273.862 -204.014 -1448.45 PRESSAVG: 648300 753.482 -57.2003 242.355 -57.2003 497.488 -25.2822 238.342 -52.2005 -1215.83 GPRESSAVG: 648300 746.878 -57.3535 241.729 -46.5242 507.715 -23.0793 239.735 -55.729 -1217.7 ENERGY: 648300 6400.8024 12201.0591 5053.6997 248.9818 -113600.9449 1169.3395 2.9476 0.0000 35252.3940 -53271.7209 308.8596 -88524.1149 -53086.7083 308.8371 -12605.1050 -302.8259 453791.3129 11.7128 12.2972 LDB: ============= START OF LOAD BALANCING ============== 14803.3 LDB: TIME 14803.3 LOAD: AVG 1.57103 MAX 1.63428 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29226 LDB: TIME 14803.3 LOAD: AVG 1.57103 MAX 1.63428 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29226 LDB: ============== END OF LOAD BALANCING =============== 14803.3 SMD 648400 -7.53736 -12.9719 0.714726 0 0 -632.511 PRESSURE: 648400 -11529.4 -195.429 634.383 -195.429 -12131.2 -186.204 631.751 -214.826 -13287.9 GPRESSURE: 648400 559.101 -469.89 331.773 -288.51 290.415 -143.725 367.795 36.3503 -1020.12 PRESSAVG: 648400 681.009 -135.148 107.127 -135.148 488.187 -60.8934 103.935 -84.1044 -1167.65 GPRESSAVG: 648400 686.922 -138.426 108.645 -126.459 485.595 -68.4149 104.078 -80.608 -1171.81 ENERGY: 648400 6370.8670 12234.4342 5020.7449 255.1591 -113596.6446 1328.9192 3.8781 0.0000 35071.8872 -53310.7549 307.2781 -88382.6420 -53125.1368 308.0340 -12316.1929 -56.8684 454545.8126 0.5154 0.2372 SMD 648500 -7.38826 -12.963 0.533283 0 0 -569.826 PRESSURE: 648500 -11556.6 2.60192 100.969 2.60192 -12126.7 -275.053 101.623 -306.856 -13431.4 GPRESSURE: 648500 734.506 -152.053 -0.312545 -318.254 119.267 -134.512 99.2903 -407.435 -1224.61 PRESSAVG: 648500 667.923 -118.402 187.392 -118.402 453.999 -29.7208 184.274 -59.9523 -1206.64 GPRESSAVG: 648500 665.145 -114.393 182.702 -127.338 450.288 -23.5118 191.481 -58.4338 -1203.73 ENERGY: 648500 6472.5748 12170.5664 5008.8189 248.5747 -113420.2252 1191.3639 5.2512 0.0000 35122.9572 -53200.1182 307.7255 -88323.0754 -53022.5835 308.8116 -12371.5898 -123.6115 455348.5513 -28.2411 -29.4336 SMD 648600 -7.53007 -12.3428 0.336341 0 0 -501.757 PRESSURE: 648600 -11170.6 137.837 75.4937 137.837 -11984.9 -170.99 75.7718 -204.439 -13575.3 GPRESSURE: 648600 772.58 18.8133 180.951 -4.411 396.38 -154.763 126.777 -90.866 -1311.9 PRESSAVG: 648600 677.596 -151.032 -49.5352 -151.032 509.855 -23.1833 -49.1558 -56.4695 -1176.91 GPRESSAVG: 648600 681.681 -149.575 -46.9784 -148.1 513.722 -30.9641 -55.8458 -57.3759 -1187.34 ENERGY: 648600 6393.8009 12267.2121 4953.3096 244.4992 -113408.1685 1240.9390 5.7516 0.0000 35138.0997 -53164.5564 307.8582 -88302.6561 -52977.7022 308.6657 -12243.5868 -47.6466 455825.6129 3.5129 2.6889 SMD 648700 -6.85634 -12.3659 0.183703 0 0 -449.079 PRESSURE: 648700 -11871.1 -23.0133 -474.828 -23.0133 -12325.8 -507.419 -465.874 -546.414 -13518 GPRESSURE: 648700 241.958 -53.9341 -350.188 -163.591 103.553 -284.389 -220.056 -317.693 -1461.44 PRESSAVG: 648700 632.767 -50.6084 23.3403 -50.6084 530.434 -3.84083 28.7312 -39.7094 -1232.18 GPRESSAVG: 648700 632.327 -42.7599 26.6693 -55.2029 530.05 6.92344 27.5377 -39.1818 -1224.84 ENERGY: 648700 6374.1219 12181.9921 5033.1808 212.5579 -113151.5404 1199.2026 6.3970 0.0000 34957.2929 -53186.7951 306.2741 -88144.0881 -53005.3641 308.4750 -12571.6263 -371.9754 456924.5974 -22.9917 -20.8203 SMD 648800 -7.24528 -12.1155 0.45844 0 0 -544.868 PRESSURE: 648800 -10875.1 -12.0545 62.95 -12.0545 -11084 -53.3038 68.88 -81.3128 -12805.7 GPRESSURE: 648800 1151.88 1.70989 218.713 85.6348 1081.69 91.7415 -92.3702 29.6727 -544.415 PRESSAVG: 648800 576.222 -95.7615 2.93458 -95.7615 634.767 -27.2683 11.1893 -61.9899 -1184.08 GPRESSAVG: 648800 571.285 -98.71 2.55687 -89.443 626.272 -32.1694 14.5922 -56.0315 -1182.02 ENERGY: 648800 6432.1695 12149.1654 5044.3455 249.0843 -113506.1493 1383.7153 4.4995 0.0000 35128.8977 -53114.2721 307.7776 -88243.1698 -52922.0518 308.2497 -11588.2917 563.0514 456066.7268 8.9703 5.1778 SMD 648900 -7.43174 -12.0044 0.576804 0 0 -586.335 PRESSURE: 648900 -12206.2 43.8877 -185.901 43.8877 -11664 -633.086 -179.068 -663.302 -13482.8 GPRESSURE: 648900 215.257 -33.6303 -134.974 101.103 467.847 -278.768 -41.6209 -324.785 -1407.21 PRESSAVG: 648900 539.014 -15.373 -33.0522 -15.373 575.718 47.3165 -27.7663 18.6559 -1088.71 GPRESSAVG: 648900 548.909 -25.7767 -41.2292 -19.4788 572.852 50.3596 -24.7624 19.4867 -1095.86 ENERGY: 648900 6425.9243 12156.8264 5005.3200 242.2383 -113341.9030 1207.4048 3.6459 0.0000 35099.6538 -53200.8895 307.5213 -88300.5433 -53019.0178 308.3305 -12451.0165 -241.3684 456125.9169 8.6744 8.6326 SMD 649000 -7.0323 -12.3728 0.677284 0 0 -621.588 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 649000 -11622.9 -47.2901 126.507 -47.2901 -11428.2 87.2068 127.737 69.4384 -13395.1 GPRESSURE: 649000 692.358 -38.6263 -18.9176 -65.6914 885.646 276.353 150.517 153.501 -1271.15 PRESSAVG: 649000 419.542 -21.6749 -7.13842 -21.6749 615.638 -28.2116 -2.7622 -50.9464 -1113.51 GPRESSAVG: 649000 415.424 -11.5166 0.520346 -23.2188 623.71 -39.8952 -10.1487 -55.151 -1112.05 TIMING: 649000 CPU: 14810.7, 0.0230297/step Wall: 14810.7, 0.0230297/step, 34.2311 hours remaining, 176.097656 MB of memory 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 6374.0508 12137.0090 5014.9034 248.1757 -113366.6968 1288.2390 1.9724 0.0000 35053.3524 -53248.9940 307.1157 -88302.3464 -53062.5978 308.7876 -12148.7397 102.2856 456511.2558 -26.1112 -24.3037 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 -6.98047 -12.6935 0.544793 0 0 -575.909 PRESSURE: 649100 -11557.5 222.793 -55.862 222.793 -11101.1 -167.995 -55.375 -191.912 -13298.5 GPRESSURE: 649100 548.765 193.815 262.937 181.304 840.616 -62.103 70.6144 183.033 -1330.12 PRESSAVG: 649100 532.631 83.3768 38.2204 83.3768 618.435 -13.1081 39.7747 -33.846 -1151.09 GPRESSAVG: 649100 531.769 72.641 40.3299 93.5332 620.316 -8.73476 45.6889 -38.9468 -1148.93 ENERGY: 649100 6381.9582 12201.0246 4999.4861 249.2805 -113408.3340 1303.9275 2.5060 0.0000 35014.0778 -53256.0733 306.7716 -88270.1511 -53067.4237 307.9725 -11985.6926 19.7527 455545.1520 -0.0084 1.0515 SMD 649200 -7.27787 -12.3047 0.552446 0 0 -578.915 PRESSURE: 649200 -12574.9 -62.5619 175.197 -62.5619 -12528.8 92.0711 179.899 60.6776 -13502.7 GPRESSURE: 649200 -405.349 -16.1553 200.355 89.8072 -253.664 155.936 22.0119 153.842 -1721.01 PRESSAVG: 649200 447.914 31.1595 10.6476 31.1595 737.591 2.13857 12.3768 -20.4802 -1205.98 GPRESSAVG: 649200 443.257 48.4193 15.9245 17.4055 732.57 -0.22785 6.91137 -15.0265 -1199.23 ENERGY: 649200 6428.8458 12218.0340 5058.2146 235.4151 -112843.0379 653.4410 4.1388 0.0000 35014.3718 -53230.5766 306.7741 -88244.9485 -53037.7512 308.4647 -12868.8186 -793.3426 456795.4119 -6.8253 -7.8026 SMD 649300 -7.11743 -12.4146 0.328455 0 0 -501.449 PRESSURE: 649300 -11969.2 -214 -31.5962 -214 -11366.7 75.6518 -31.5251 50.2933 -12978.7 GPRESSURE: 649300 533.994 21.4114 131.452 -80.2646 803.156 22.5233 71.5139 -40.103 -1049.3 PRESSAVG: 649300 432.193 -13.8032 89.3903 -13.8032 607.128 74.1156 91.7138 44.6777 -1077.12 GPRESSAVG: 649300 429.174 -22.9984 79.3336 -9.36752 614.653 87.7766 91.4322 30.5481 -1079.99 ENERGY: 649300 6356.3763 12233.1478 5043.2804 230.9436 -113185.6187 1106.3294 2.7288 0.0000 34951.0409 -53261.7715 306.2193 -88212.8124 -53078.2912 307.7498 -12104.8770 95.9499 455321.4927 -12.5989 -12.0535 SMD 649400 -7.15386 -12.422 0.100593 0 0 -422.638 PRESSURE: 649400 -11306.5 -152.812 -182.141 -152.812 -11518.1 74.4193 -178.967 47.5785 -13242.9 GPRESSURE: 649400 979.648 195.671 -134.762 133.091 701.981 -40.5269 -206.705 2.12182 -1296.11 PRESSAVG: 649400 518.742 -96.5564 59.7425 -96.5564 589.917 102.175 60.5695 74.9245 -1118.77 GPRESSAVG: 649400 520.872 -92.8874 59.9324 -95.5036 586.265 86.5055 71.7677 77.5694 -1124.64 ENERGY: 649400 6429.0309 12062.0989 4998.6772 246.1285 -112977.3869 1056.5517 4.2434 0.0000 34910.4108 -53270.2455 305.8633 -88180.6563 -53082.5502 307.9464 -12022.5007 128.5063 455652.0735 -3.3719 -5.8345 SMD 649500 -7.29395 -12.2136 0.387736 0 0 -522.738 PRESSURE: 649500 -12134.6 -189.087 117.75 -189.087 -12064.1 299.506 124.405 280.809 -13240.3 GPRESSURE: 649500 296.09 7.90013 142.814 25.0157 584.252 158.075 219.704 353.959 -1211.03 PRESSAVG: 649500 511.325 -91.1023 114.078 -91.1023 650.659 23.8717 119.428 -1.09095 -1148.02 GPRESSAVG: 649500 510.36 -84.0071 120.983 -94.6255 656.531 25.6889 112.128 6.35675 -1150.38 ENERGY: 649500 6416.6071 12061.0755 4988.1592 259.5785 -113481.2932 1322.0390 2.3151 0.0000 35148.1206 -53283.3982 307.9460 -88431.5189 -53103.0037 308.0309 -12479.6849 -110.2279 454791.2681 4.6562 5.5021 SMD 649600 -7.29335 -12.2096 0.547878 0 0 -578.718 PRESSURE: 649600 -11557.7 124.944 -162.903 124.944 -11773.2 -123.963 -153.373 -140.639 -13131.1 GPRESSURE: 649600 775.354 33.1603 -32.19 69.2386 599.994 -101.522 177.203 45.3062 -930.052 PRESSAVG: 649600 519.575 4.407 64.1822 4.407 698.06 51.2096 71.6147 32.1849 -1115.62 GPRESSAVG: 649600 520.227 -4.8471 60.8594 8.87342 692.552 57.5316 70.4362 33.4813 -1106.04 ENERGY: 649600 6337.0391 12136.4505 4998.6973 242.5823 -113450.3781 1319.9186 2.6244 0.0000 35044.3560 -53368.7098 307.0369 -88413.0658 -53183.2077 308.4762 -12153.9844 148.4318 454827.5793 34.0047 35.5791 SMD 649700 -7.41564 -12.0409 0.662181 0 0 -618.773 PRESSURE: 649700 -11760.5 373.345 85.4642 373.345 -11921.4 -164.094 92.943 -182.034 -13571.3 GPRESSURE: 649700 465.671 -0.596355 228.986 120.915 435.255 -72.9665 99.3984 -159.684 -1424.48 PRESSAVG: 649700 436.051 -90.0616 69.8227 -90.0616 518.338 31.9312 76.7455 13.258 -1061.93 GPRESSAVG: 649700 438.993 -102.353 65.3034 -90.5131 505.737 35.5537 85.7297 10.4908 -1067.13 ENERGY: 649700 6406.6288 12041.3833 4975.2064 252.3031 -113242.1059 1184.8005 2.5576 0.0000 35026.7327 -53352.4935 306.8824 -88379.2262 -53163.1686 307.8761 -12417.7307 -174.5168 455431.5350 -35.8467 -40.8001 SMD 649800 -7.46647 -12.2915 0.713529 0 0 -636.959 PRESSURE: 649800 -11608.7 -261.22 -4.7624 -261.22 -11869.2 58.9858 -0.181961 39.836 -13315.2 GPRESSURE: 649800 342.049 -211.575 57.2973 -178.266 414.61 402.621 32.2628 248.821 -1434.55 PRESSAVG: 649800 471.852 -146.427 16.9048 -146.427 611.063 -25.2514 24.1066 -45.3159 -1052.5 GPRESSAVG: 649800 475.673 -134.274 15.0309 -154.482 624.592 -20.1744 11.9623 -54.3382 -1051.05 ENERGY: 649800 6502.3463 11987.5666 5063.6822 263.8830 -113029.8892 918.4335 3.1403 0.0000 34897.1706 -53393.6668 305.7473 -88290.8374 -53213.6225 307.0831 -12264.3947 -225.9624 454709.5534 10.1370 16.4045 SMD 649900 -7.42269 -12.3716 0.652108 0 0 -615.969 PRESSURE: 649900 -11580.1 -68.2994 -49.5798 -68.2994 -11597.7 -291.022 -43.5204 -313.755 -12458.2 GPRESSURE: 649900 638.003 -73.5215 -92.9053 -194.865 701.672 99.2281 76.7741 -133.636 -770.475 PRESSAVG: 649900 369.648 -185.481 124.127 -185.481 526.024 -29.0284 127.879 -52.6536 -900.655 GPRESSAVG: 649900 374.39 -190.405 120.234 -174.905 520.625 -41.1611 139.882 -49.7487 -902.402 ENERGY: 649900 6340.1062 12109.9582 5027.5377 239.4626 -113309.2925 1075.3366 3.3253 0.0000 35066.9618 -53446.6041 307.2349 -88513.5659 -53263.3543 308.3142 -11878.6584 189.7335 453679.7529 -1.6611 -2.4624 SMDTITLE: TS CURRENT_POSITION FORCE SMD 650000 -7.13698 -12.3252 0.825966 0 0 -676.714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 650000 -12063.2 -84.5717 102.537 -84.5717 -11743.1 -23.0513 115.393 -36.2816 -12867 GPRESSURE: 650000 522.852 -214.182 99.503 -278.451 502.657 183.616 167.945 31.8268 -866.335 PRESSAVG: 650000 471.604 -201.891 35.7424 -201.891 588.925 1.17488 41.3075 -14.565 -1067.65 GPRESSAVG: 650000 466.866 -198.467 35.2773 -199.724 587.91 3.69435 40.4413 -3.90015 -1066.48 TIMING: 650000 CPU: 14833.6, 0.0229503/step Wall: 14833.6, 0.0229503/step, 34.1067 hours remaining, 176.097656 MB of memory 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 6363.4811 12177.7818 5020.0911 240.8452 -113156.7160 1061.4289 2.7983 0.0000 34916.0348 -53374.2549 305.9126 -88290.2897 -53185.2405 307.7875 -12224.4507 53.0583 454630.6911 -2.3742 -3.9020 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 -7.34841 -12.0697 0.343877 0 0 -509.586 PRESSURE: 650100 -11953.7 72.1904 271.982 72.1904 -11237.6 25.6803 291.213 -2.50857 -12487.9 GPRESSURE: 650100 529.763 -24.1182 230.635 -75.5656 912.56 -145.199 147.516 -57.6832 -534.666 PRESSAVG: 650100 498.653 -79.3999 128.305 -79.3999 506.33 119.612 144.849 95.5524 -1039.62 GPRESSAVG: 650100 499.013 -73.8646 135.458 -85.4387 503.046 118.962 137.585 89.2404 -1034.72 ENERGY: 650100 6307.5638 12073.9973 4986.3412 238.9219 -113275.8096 1115.8877 5.1641 0.0000 35113.0356 -53434.8980 307.6386 -88547.9335 -53241.0845 306.9958 -11893.0511 302.5523 454022.8737 -11.5452 -10.8855 SMD 650200 -7.49812 -11.7896 0.371603 0 0 -519.565 PRESSURE: 650200 -11822.9 -62.0021 38.7701 -62.0021 -11361.4 -199.634 50.0261 -229.097 -12592.9 GPRESSURE: 650200 388.823 -152.436 84.5203 -101.672 564.769 -184.623 -108.809 8.59899 -929.557 PRESSAVG: 650200 428.073 -168.73 71.4242 -168.73 523.704 15.491 89.2007 -9.87854 -877.46 GPRESSAVG: 650200 428.719 -178.645 66.4674 -153.383 532.786 10.9716 93.0225 -6.58025 -891.385 ENERGY: 650200 6330.0465 12103.7063 4985.4960 236.4193 -112989.1717 923.2454 5.0152 0.0000 34934.7456 -53470.4974 306.0765 -88405.2429 -53283.7807 307.8290 -11925.7164 8.0116 455373.4932 24.7723 23.3733 SMD 650300 -7.58743 -12.2809 0.44229 0 0 -544.469 PRESSURE: 650300 -11654.4 -140.427 -115.095 -140.427 -12022.3 -239.44 -104.012 -259.084 -13353.2 GPRESSURE: 650300 546.125 -78.556 -151.492 -76.518 433.357 -67.3438 -235.284 101.157 -1103.07 PRESSAVG: 650300 451.979 -78.6425 35.7575 -78.6425 566.89 17.1663 44.5346 -5.90599 -957.658 GPRESSAVG: 650300 450.734 -74.8367 47.5195 -94.3667 568.414 19.2119 30.2252 1.36812 -949.856 ENERGY: 650300 6407.5089 12053.9059 5014.0696 241.3816 -113217.1581 1147.6367 2.8064 0.0000 34926.7079 -53423.1411 306.0061 -88349.8490 -53229.6202 307.2747 -12343.2991 -41.1948 455478.3659 20.4037 23.0974 SMD 650400 -7.83889 -12.1003 0.454748 0 0 -549.144 PRESSURE: 650400 -11647.9 64.3731 -33.9772 64.3731 -11351.1 -127.08 -18.5148 -138.31 -13648.4 GPRESSURE: 650400 884.241 169.229 -245.394 -23.2253 842.004 78.1176 -75.4796 -82.623 -1251.47 PRESSAVG: 650400 541.367 -98.1537 52.1556 -98.1537 539.517 52.8776 64.8435 36.9627 -1177.25 GPRESSAVG: 650400 541.704 -97.4536 50.7375 -94.0454 535.071 62.2717 72.6743 24.7552 -1169.66 ENERGY: 650400 6329.8688 12099.3117 4984.9999 256.9114 -113623.3029 1442.4154 2.2608 0.0000 35076.9873 -53430.5477 307.3227 -88507.5350 -53253.1725 307.2180 -12215.8036 158.2573 456004.1997 -32.1232 -30.9610 SMD 650500 -7.15003 -12.2091 0.850081 0 0 -686.828 PRESSURE: 650500 -12033.9 41.9647 249.435 41.9647 -11333.2 360.1 262.324 350.448 -12963.8 GPRESSURE: 650500 722.601 106.027 306.392 -185.543 1102.71 172.907 143.911 72.4574 -886.021 PRESSAVG: 650500 494.976 -61.8826 137.129 -61.8826 729.861 112.947 152.356 104.023 -1216.32 GPRESSAVG: 650500 498.386 -69.177 126.73 -70.1736 720.944 114.551 153.053 96.5062 -1220.81 ENERGY: 650500 6339.8336 12072.1750 4938.8785 243.9741 -113564.6501 1475.9076 3.2314 0.0000 35103.2315 -53387.4183 307.5527 -88490.6498 -53201.7221 307.2515 -12110.2973 313.0950 454810.3565 2.8403 -0.4943 SMD 650600 -7.1065 -12.6485 0.52576 0 0 -574.508 PRESSURE: 650600 -12064.4 2.88141 10.0165 2.88141 -11361.3 -6.5809 13.9987 -14.6099 -12576.4 GPRESSURE: 650600 625.795 209.158 -6.88731 -74.3954 924.097 -117.727 -104.158 -115.445 -740.77 PRESSAVG: 650600 490.062 -40.6867 135.616 -40.6867 569.708 175.768 144.959 163.08 -1094.08 GPRESSAVG: 650600 494.425 -40.1266 141.108 -29.6062 574.868 161.589 154.326 176.3 -1104.42 ENERGY: 650600 6325.3727 12093.9947 5006.3163 251.7030 -113500.2881 1317.9673 1.5160 0.0000 35126.2822 -53377.1359 307.7546 -88503.4181 -53192.3707 306.8690 -12000.7248 269.7073 455463.7687 -11.4368 -11.7095 SMD 650700 -7.25803 -12.0651 0.829804 0 0 -680.479 PRESSURE: 650700 -11804.9 289.296 272.461 289.296 -11710.8 130.555 287.426 122.962 -13163.3 GPRESSURE: 650700 378.669 9.7348 304.746 11.4627 788.487 55.0783 161.733 36.5109 -1028.98 PRESSAVG: 650700 417.284 -22.1304 227.572 -22.1304 623.149 126.312 237.447 119.626 -1101.97 GPRESSAVG: 650700 413.966 -7.75369 224.725 -35.7166 626.732 136.631 233.961 109.304 -1098.1 ENERGY: 650700 6396.9331 12044.3499 4980.6680 256.8804 -113889.4016 1622.4113 1.6990 0.0000 35233.3755 -53353.0844 308.6929 -88586.4599 -53163.3249 307.5016 -12226.3177 46.0583 455101.2552 -20.5119 -19.1334 SMD 650800 -7.39875 -12.1681 0.557194 0 0 -586.123 PRESSURE: 650800 -11865 259.603 181.681 259.603 -11034.8 4.97586 195.707 -11.2817 -12776.7 GPRESSURE: 650800 517.302 -158.928 29.6111 -63.1851 1178.32 -36.3982 -9.38486 -58.3185 -904.921 PRESSAVG: 650800 445.747 -49.8548 78.6846 -49.8548 678.587 181.989 93.8927 167.723 -1120.02 GPRESSAVG: 650800 436.345 -63.2354 76.9429 -44.9629 680.447 169.486 92.3879 172.088 -1120.69 ENERGY: 650800 6318.6914 12058.1672 5042.3646 248.5734 -113497.3128 1318.8956 2.7045 0.0000 35131.6189 -53376.2971 307.8014 -88507.9160 -53191.4011 307.9242 -11892.1557 263.5653 456071.0261 1.4368 -1.2997 SMD 650900 -7.67279 -11.8237 0.476701 0 0 -558.507 PRESSURE: 650900 -11916 -239.024 152.673 -239.024 -11597.5 177.977 168.243 155.355 -12984 GPRESSURE: 650900 559.949 -315.688 91.0011 -323.749 593.643 193.893 359.118 -47.1101 -762.934 PRESSAVG: 650900 395.466 -14.8237 99.8455 -14.8237 586.239 92.6569 114.982 73.2785 -1014.7 GPRESSAVG: 650900 396.992 -12.9253 109.164 -6.82134 583.417 103.549 113.958 68.4547 -1008.24 ENERGY: 650900 6423.2485 12120.2760 5044.5624 234.8609 -113680.9954 1443.3384 3.6408 0.0000 35066.0970 -53344.9712 307.2273 -88411.0683 -53156.1297 307.6453 -12165.8165 130.2190 455412.3498 -10.9995 -9.2758 SMD 651000 -7.20121 -12.0158 0.371187 0 0 -522.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 651000 -12486.4 81.1451 -35.0737 81.1451 -11612.8 -213.916 -19.2712 -238.054 -13989.6 GPRESSURE: 651000 -246.324 21.93 67.5853 41.9763 223.126 227.091 112.814 -192.528 -1996.23 PRESSAVG: 651000 427.842 -27.1757 182.651 -27.1757 776.764 59.2676 196.966 34.2533 -1168.74 GPRESSAVG: 651000 426.826 -26.4158 189.529 -29.7747 770.829 54.5495 188.104 44.0117 -1171.55 TIMING: 651000 CPU: 14856.5, 0.0228688/step Wall: 14856.5, 0.0228688/step, 33.9792 hours remaining, 176.097656 MB of memory 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 6368.6443 12210.9261 5055.7552 258.3926 -113226.0700 1000.5264 4.0437 0.0000 35006.0331 -53321.7487 306.7011 -88327.7819 -53128.6965 307.3537 -12696.2573 -673.1430 457027.0656 11.9558 8.7033 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 -7.00627 -12.1188 0.316092 0 0 -503.407 PRESSURE: 651100 -11588.5 -292.188 108.958 -292.188 -11126.4 91.0826 129.744 74.6088 -13173.3 GPRESSURE: 651100 425.28 -265.523 160.004 -296.074 1036.16 148.112 137.43 59.2631 -1190.03 PRESSAVG: 651100 450.949 -112.633 91.5825 -112.633 696.159 11.1171 110.65 -9.41274 -1211.06 GPRESSAVG: 651100 454.65 -105.965 81.5565 -120.378 707.072 8.02176 120.034 -12.0947 -1213.58 ENERGY: 651100 6328.9361 12028.8816 5031.1659 261.3624 -113548.0247 1436.7521 4.3354 0.0000 35082.8589 -53373.7323 307.3742 -88456.5912 -53189.2917 307.0016 -11962.7572 90.4695 455342.8864 -21.3171 -17.2849 SMD 651200 -6.90728 -12.4184 0.538108 0 0 -580.882 PRESSURE: 651200 -11882.9 -469.363 -85.9365 -469.363 -11653.8 -282.482 -72.2369 -298.382 -13025.8 GPRESSURE: 651200 329.886 -334.473 12.3107 -342.222 703.145 -120.675 -74.6679 -167.22 -945.444 PRESSAVG: 651200 468.022 -51.0904 56.4259 -51.0904 666.465 -85.1592 73.2198 -101.607 -1105.22 GPRESSAVG: 651200 467.122 -54.2744 59.1374 -52.2001 668.112 -73.4444 70.2206 -100.965 -1100.63 ENERGY: 651200 6351.9273 12086.0074 5035.8098 259.6530 -113328.6288 1138.9751 4.1941 0.0000 35046.4192 -53405.6430 307.0549 -88452.0622 -53222.6414 307.3020 -12187.5007 29.1954 455758.7006 9.7554 11.5349 SMD 651300 -6.91685 -12.5564 0.899995 0 0 -706.947 PRESSURE: 651300 -12265.2 -242.817 8.53655 -242.817 -11727.8 -77.9136 20.7426 -88.4141 -13307.2 GPRESSURE: 651300 281.722 -120.826 128.616 -201.048 403.339 43.1906 144.57 209.401 -1397.59 PRESSAVG: 651300 525.421 -41.753 6.8631 -41.753 715.166 -19.7491 21.915 -33.9654 -1167.62 GPRESSAVG: 651300 521.679 -44.6217 -1.66632 -44.7316 712.177 -30.6008 29.5539 -35.5628 -1172.3 ENERGY: 651300 6308.9346 12088.0387 5029.9068 231.5873 -113265.8435 1200.2746 3.1672 0.0000 35011.6536 -53392.2807 306.7503 -88403.9342 -53202.0517 307.0747 -12433.4047 -237.5097 456973.1624 24.3231 20.5202 SMD 651400 -7.03853 -12.3936 1.03236 0 0 -753.278 PRESSURE: 651400 -11967.5 185.085 101.57 185.085 -11131.8 -58.7904 109.866 -75.2605 -12882.1 GPRESSURE: 651400 642.054 94.7692 211.383 186.347 948.723 149.802 15.4861 35.5668 -832.629 PRESSAVG: 651400 407.629 49.9507 151.33 49.9507 714.828 -41.5415 162.86 -55.7844 -1156.55 GPRESSAVG: 651400 418.234 50.4805 153.556 63.1908 705.941 -34.3973 152.518 -53.8502 -1158.02 ENERGY: 651400 6343.7712 12106.3514 4993.7477 231.4302 -113862.3014 1570.7140 4.0126 0.0000 35193.2759 -53418.9985 308.3416 -88612.2744 -53224.9352 307.4990 -11993.8203 252.7160 456146.3831 -11.3658 -11.2807 SMD 651500 -7.23144 -12.3628 0.507954 0 0 -571.449 PRESSURE: 651500 -12342.4 -50.1267 80.5594 -50.1267 -11854.5 -366.643 85.014 -382.479 -13432 GPRESSURE: 651500 47.0647 -107.838 -64.7096 -0.0304329 250.592 -235.895 99.2662 -169.806 -1438.1 PRESSAVG: 651500 553.699 -39.4534 51.8237 -39.4534 615.632 -83.7421 56.3288 -98.8093 -1116.41 GPRESSAVG: 651500 546.389 -47.2424 48.2116 -40.4859 617.878 -97.3503 64.2642 -95.1703 -1116.58 ENERGY: 651500 6358.3559 12240.9007 4987.3810 253.2307 -113545.5304 1449.4830 3.2187 0.0000 34805.8412 -53447.1192 304.9471 -88252.9603 -53261.1175 306.8646 -12542.9557 -380.1467 457254.2620 17.6410 15.8946 SMD 651600 -6.83044 -12.3245 0.526456 0 0 -578.224 PRESSURE: 651600 -11802.2 -162.877 -73.5577 -162.877 -11655.6 185.07 -61.0314 169.366 -12848.4 GPRESSURE: 651600 491.26 -116.062 -92.3811 -106.647 372.675 128.505 13.4227 178.832 -1037.03 PRESSAVG: 651600 439.525 -102.855 57.6032 -102.855 597.095 -24.1764 66.7122 -39.9089 -1104.82 GPRESSAVG: 651600 432.255 -93.8968 66.9664 -112.306 607.556 -3.58663 57.4218 -52.0573 -1113.35 ENERGY: 651600 6380.6857 12161.0466 4943.3729 218.6674 -113650.2307 1430.2674 5.0848 0.0000 35050.8147 -53460.2912 307.0934 -88511.1058 -53272.2639 307.5489 -12102.0457 -57.6987 456090.6120 -22.7338 -24.5124 SMD 651700 -6.62405 -12.281 0.591413 0 0 -601.137 PRESSURE: 651700 -11463.8 37.2188 58.0724 37.2188 -11158.8 -11.421 68.3441 -26.0292 -12543.2 GPRESSURE: 651700 385.11 77.4326 -47.653 -82.6327 784.623 4.50587 228.144 -129.739 -759.455 PRESSAVG: 651700 548.697 -66.5417 15.2147 -66.5417 650.226 60.0024 23.8651 43.8114 -1086.58 GPRESSAVG: 651700 551.565 -72.6968 0.760199 -65.4241 646.455 58.8881 29.1007 47.3374 -1076.73 ENERGY: 651700 6344.2032 12296.7416 4997.9402 225.6042 -113463.4497 1203.7424 4.4580 0.0000 34863.1511 -53527.6090 305.4492 -88390.7601 -53343.2507 307.4955 -11721.9489 136.7595 455038.5264 37.4488 40.4308 SMD 651800 -6.53103 -12.2359 0.366198 0 0 -523.246 PRESSURE: 651800 -12110.3 43.2082 436.512 43.2082 -11656.2 -143.108 452.772 -158.06 -12921.3 GPRESSURE: 651800 77.916 -131.517 252.518 -71.8085 392.881 -91.5059 228.076 -176.669 -1124.04 PRESSAVG: 651800 432.528 -98.4686 29.2934 -98.4686 615.058 17.8126 43.6405 2.25853 -1078.35 GPRESSAVG: 651800 449.858 -99.0472 23.5241 -95.105 615.649 8.32976 46.9972 -0.284879 -1077.88 ENERGY: 651800 6300.3195 12181.9335 4997.7270 234.0189 -113214.0622 1065.3851 3.5797 0.0000 34934.2037 -53496.8948 306.0718 -88431.0985 -53304.2457 306.5527 -12229.2470 -217.7473 456463.8533 -10.2543 -4.1233 SMD 651900 -6.77841 -12.334 0.265109 0 0 -488.475 PRESSURE: 651900 -11478.1 286.091 149.505 286.091 -12112.3 -103.197 156.187 -112.744 -13404 GPRESSURE: 651900 884.578 -98.1195 -55.5101 27.7736 289.366 88.446 59.8233 57.0191 -1188.08 PRESSAVG: 651900 520.508 8.24676 21.9732 8.24676 638.125 -4.40923 34.3294 -13.7675 -1171.67 GPRESSAVG: 651900 518.704 18.7418 33.39 10.6234 631.498 -7.6988 31.0816 -7.13873 -1174.3 ENERGY: 651900 6461.8517 12177.2777 4965.1765 241.5559 -113564.4429 1343.8349 2.8389 0.0000 34973.1757 -53398.7315 306.4132 -88371.9071 -53219.4485 307.1465 -12331.4695 -4.7103 456140.8797 -4.3455 -8.0335 SMD 652000 -6.9825 -12.3058 0.000609716 0 0 -396.937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 652000 -11878.4 -206.898 -1.97018 -206.898 -11833.8 -401.238 0.523799 -414.022 -13236.3 GPRESSURE: 652000 724.506 -434.783 0.990614 -143.054 592.795 -346.551 86.2963 -336.973 -1056.1 PRESSAVG: 652000 546.775 -22.4464 94.0217 -22.4464 606.175 10.3 99.5446 -2.39442 -1034.99 GPRESSAVG: 652000 538.225 -26.9331 105.206 -17.3856 603.548 22.6067 92.6401 -9.01681 -1028.35 TIMING: 652000 CPU: 14879.3, 0.0227848/step Wall: 14879.3, 0.0227848/step, 33.848 hours remaining, 176.097656 MB of memory 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 6328.4593 12154.0958 4982.8397 266.3531 -113530.3396 1376.2646 3.5186 0.0000 34915.4386 -53503.3700 305.9074 -88418.8086 -53316.2772 307.2364 -12316.1545 87.0671 455837.1892 39.3184 37.8077 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 -6.76053 -12.4804 0.315108 0 0 -506.539 PRESSURE: 652100 -11877.7 -394.212 192.135 -394.212 -11461.9 113.04 196.79 103.131 -13036.4 GPRESSURE: 652100 684.745 -236.661 -84.2854 -347.301 938.907 103.851 18.5576 14.5844 -891.527 PRESSAVG: 652100 518.046 -77.394 201.39 -77.394 583.394 -53.8384 203.824 -62.1289 -1038.25 GPRESSAVG: 652100 513.245 -73.6286 188.407 -82.8357 589.42 -57.5737 212.826 -62.3558 -1052.82 ENERGY: 652100 6330.8022 12212.1558 4985.1827 250.2712 -113563.0217 1311.2349 2.8206 0.0000 34969.4263 -53501.1281 306.3804 -88470.5544 -53308.6874 306.3729 -12125.3675 244.0415 454666.7406 21.0620 16.6164 SMD 652200 -7.03834 -12.5351 0.66274 0 0 -627.652 PRESSURE: 652200 -12204.5 -373.849 461.184 -373.849 -12015.8 -22.6456 466.564 -25.4182 -12654.4 GPRESSURE: 652200 193.88 19.3501 209.212 -110.631 426.846 -8.61938 73.1613 -189.066 -759.475 PRESSAVG: 652200 422.072 -22.06 185.046 -22.06 546.238 22.1404 189.958 16.3881 -1048.78 GPRESSAVG: 652200 420.136 -27.0472 191.783 -22.5805 538 21.9961 169.596 27.0033 -1042.59 ENERGY: 652200 6426.2306 12078.8754 4968.2629 233.8140 -113497.3566 1240.9637 3.0722 0.0000 34968.3875 -53577.7502 306.3713 -88546.1377 -53400.4812 307.2480 -12291.5388 -46.2497 455903.1096 -26.8216 -28.1514 LDB: ============= START OF LOAD BALANCING ============== 14892.5 LDB: ============== END OF LOAD BALANCING =============== 14892.5 SMD 652300 -6.96125 -12.6598 0.422684 0 0 -544.606 PRESSURE: 652300 -11984.9 -283.976 75.3415 -283.976 -11985 271.644 78.6146 259.523 -13133.7 GPRESSURE: 652300 131.916 -165.83 -91.228 -237.612 145.36 332.71 55.5154 230.002 -1398.45 PRESSAVG: 652300 445.601 67.2287 95.7344 67.2287 608.92 30.8201 101.655 24.1626 -998.397 GPRESSAVG: 652300 441.316 70.1447 97.015 69.7806 611.731 28.839 119.834 20.293 -997.321 ENERGY: 652300 6333.3610 12323.8252 4962.1771 248.7577 -113528.5858 1287.8741 2.3905 0.0000 34878.9431 -53491.2571 305.5876 -88370.2002 -53303.6222 307.1524 -12367.8700 -373.7247 456796.1021 18.7081 18.5752 LDB: ============= START OF LOAD BALANCING ============== 14894.8 LDB: TIME 14894.8 LOAD: AVG 1.5672 MAX 1.60342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28735 LDB: TIME 14894.8 LOAD: AVG 1.5672 MAX 1.60342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28735 LDB: ============== END OF LOAD BALANCING =============== 14894.8 SMD 652400 -7.33297 -12.1809 0.470283 0 0 -561.489 PRESSURE: 652400 -11259 -157.651 260.41 -157.651 -11735.3 -89.0827 261.561 -95.7565 -12943 GPRESSURE: 652400 724.398 -211.633 119.524 -57.5519 734.235 -33.9933 37.2138 -88.4629 -1132.95 PRESSAVG: 652400 550.61 -41.2804 36.8081 -41.2804 565.414 27.7458 39.4788 21.4592 -1039.04 GPRESSAVG: 652400 565.427 -40.8793 33.6878 -34.465 573.489 36.6722 41.0143 19.6126 -1044.63 ENERGY: 652400 6379.7355 12191.9474 4963.8180 244.1509 -113320.7417 1400.2673 2.5429 0.0000 34794.3437 -53343.9361 304.8464 -88138.2798 -53163.3795 307.0655 -11979.1119 108.5611 456507.8566 25.6623 31.4286 SMD 652500 -7.28875 -12.2108 0.320178 0 0 -509.69 PRESSURE: 652500 -12085.2 -133.03 57.2051 -133.03 -11542.6 -322.168 55.4208 -326.318 -12614.2 GPRESSURE: 652500 217.897 -238.088 26.7965 -228.563 530.916 -143.37 92.2179 37.0135 -658.407 PRESSAVG: 652500 511.092 -35.745 82.9826 -35.745 506.332 56.0814 78.9462 46.2657 -1055.03 GPRESSAVG: 652500 507.07 -49.4345 83.0092 -35.3785 502.102 49.7882 73.1439 40.0355 -1044.84 ENERGY: 652500 6326.1377 12175.8135 4993.1536 235.3466 -113372.4101 1172.5096 1.0458 0.0000 35137.0036 -53331.3997 307.8486 -88468.4033 -53148.6229 307.1653 -12080.6531 30.1351 456694.3911 -12.5346 -11.8908 SMD 652600 -7.29262 -11.8347 0.226976 0 0 -477.66 PRESSURE: 652600 -12396.1 -112.217 -351.031 -112.217 -11695.6 31.5932 -349.314 33.9281 -13297.7 GPRESSURE: 652600 363.854 -226.109 -351.095 -11.5955 488.484 80.0976 -12.8834 -77.9824 -1219.81 PRESSAVG: 652600 492.836 -119.133 25.4136 -119.133 520.962 40.7486 23.8526 40.3023 -913.87 GPRESSAVG: 652600 491.223 -103.659 28.0107 -133.436 519.363 30.4624 29.911 45.8642 -912.045 ENERGY: 652600 6383.1107 12369.0535 4993.3583 224.2730 -113478.0219 1263.9149 0.9042 0.0000 34936.5601 -53306.8472 306.0924 -88243.4073 -53128.9073 307.4666 -12463.1133 -122.4908 456767.3142 33.3092 32.8471 SMD 652700 -7.22511 -12.1303 0.151112 0 0 -451.652 PRESSURE: 652700 -11938.6 259.234 162.849 259.234 -12025.9 -205.408 162.385 -207.961 -13390.2 GPRESSURE: 652700 540.442 152.962 -16.8288 -211.435 498.074 167.102 288.529 28.1991 -1459.05 PRESSAVG: 652700 471.735 -89.6965 21.2233 -89.6965 470.953 2.27744 20.8168 2.24116 -951.057 GPRESSAVG: 652700 470.452 -99.9439 23.2491 -86.4561 478.382 3.58279 17.5709 0.889767 -962.968 ENERGY: 652700 6311.9539 12150.0977 5009.8866 251.9622 -113186.1564 1099.3296 1.1210 0.0000 35141.7554 -53220.0499 307.8902 -88361.8053 -53035.0138 307.4601 -12451.5728 -140.1773 456394.1123 -2.7896 -4.7112 SMD 652800 -7.47125 -11.8488 0.450153 0 0 -555.885 PRESSURE: 652800 -11741.2 -258.86 255.551 -258.86 -11504.1 -176.372 250.849 -185.244 -12595.7 GPRESSURE: 652800 802.549 -74.7849 163.552 46.7521 861.851 -81.1501 76.9736 77.8729 -617.407 PRESSAVG: 652800 504.664 -102.071 227.03 -102.071 487.946 -27.2491 227.223 -33.1915 -1050.6 GPRESSAVG: 652800 507.545 -84.7588 219.699 -89.3701 481.451 -26.0523 226.082 -35.4574 -1058.83 ENERGY: 652800 6336.0550 12278.6121 5003.4430 254.1558 -113411.9775 1446.7782 2.4636 0.0000 34933.4520 -53157.0177 306.0652 -88090.4697 -52970.4575 307.6356 -11947.0147 348.9979 456042.8134 -19.3298 -23.2785 SMD 652900 -7.48782 -12.4782 0.372942 0 0 -529.41 PRESSURE: 652900 -12176.5 33.0595 63.972 33.0595 -11867.9 -236.64 57.5537 -248.04 -13071.5 GPRESSURE: 652900 307.001 -147.682 54.7354 -2.82862 513.453 -226.646 80.5312 -92.9315 -1164.93 PRESSAVG: 652900 473.791 -137.469 81.5113 -137.469 556.011 30.9921 75.0504 20.8364 -990.007 GPRESSAVG: 652900 464.84 -150.672 78.8974 -138.832 567.396 30.5709 77.1648 25.0575 -983.699 ENERGY: 652900 6365.3301 12100.5067 4971.0299 253.4048 -113592.0806 1360.9441 1.9274 0.0000 35384.5695 -53154.3680 310.0176 -88538.9375 -52962.1167 309.0054 -12371.9411 -114.8254 456328.0830 13.2651 16.1789 SMD 653000 -7.35434 -12.5333 0.47885 0 0 -566.549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 653000 -12215.8 -650.389 -99.2126 -650.389 -11749.2 47.6443 -100.098 44.0526 -12260.1 GPRESSURE: 653000 169.309 -455.555 -239.821 -393.688 316.31 40.8458 -30.7417 125.912 -708.328 PRESSAVG: 653000 535.619 -167.981 58.8266 -167.981 474.781 -6.87953 53.1747 -14.635 -1067.64 GPRESSAVG: 653000 540.092 -168.316 66.7867 -172.18 461.731 -4.50491 53.2905 -11.8324 -1058.38 TIMING: 653000 CPU: 14902, 0.0227453/step Wall: 14902, 0.0227453/step, 33.7831 hours remaining, 176.097656 MB of memory 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 6401.8498 12151.1274 4998.2048 245.5215 -113555.4730 1352.0306 0.6685 0.0000 35195.8085 -53210.2619 308.3638 -88406.0705 -53028.0649 308.7730 -12075.0379 -74.2365 456468.4243 -19.0808 -18.8511 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 -6.95776 -12.54 0.833427 0 0 -690.075 PRESSURE: 653100 -11364.3 -400.162 -76.4404 -400.162 -11296.3 24.756 -79.2929 15.8678 -12389.9 GPRESSURE: 653100 595.933 -16.7003 130.453 -169.048 974.64 -27.0108 -204.291 0.591595 -536.997 PRESSAVG: 653100 569.561 -170.305 24.3557 -170.305 433.052 83.0998 24.1056 74.2344 -919.135 GPRESSAVG: 653100 566.443 -167.697 22.8048 -165.715 441.794 79.1726 26.1453 75.4554 -921.848 ENERGY: 653100 6377.0899 12090.9827 4977.2479 252.5089 -113547.8221 1412.1246 1.3867 0.0000 35190.6817 -53245.7997 308.3189 -88436.4813 -53052.7333 308.8704 -11683.5104 344.5255 456570.3583 27.8258 28.7964 SMD 653200 -7.32877 -12.598 0.669657 0 0 -633.529 PRESSURE: 653200 -11893.1 -405.047 16.9241 -405.047 -11910.1 -332.893 23.1184 -342.358 -13401.4 GPRESSURE: 653200 119.374 -337.935 164.077 -314.731 442.856 -281.69 -4.71778 -203.694 -1399.06 PRESSAVG: 653200 482.419 -159.24 25.0933 -159.24 496.884 73.7483 29.0005 65.6621 -1012.9 GPRESSAVG: 653200 481.77 -165.605 27.9581 -162.999 502.312 76.4877 17.1122 67.1284 -1012.74 ENERGY: 653200 6354.1582 12220.7141 4999.2393 241.3967 -113275.0318 997.6339 3.9753 0.0000 35188.2003 -53269.7140 308.2971 -88457.9143 -53084.2794 308.1876 -12401.5142 -278.9421 456167.0410 -11.1997 -9.5535 SMD 653300 -7.1221 -12.478 0.803282 0 0 -680.297 PRESSURE: 653300 -11123.5 -26.1564 -47.4374 -26.1564 -11604.2 263.998 -40.0295 250.935 -12828.8 GPRESSURE: 653300 899.089 54.457 -113.421 85.3718 819.813 261.465 -33.5662 95.022 -733.207 PRESSAVG: 653300 524.217 -123.858 127.932 -123.858 509.409 115.188 134.406 104.682 -1000.3 GPRESSAVG: 653300 533.582 -130.989 120.928 -130.658 501.947 123.371 148.027 102.188 -1001.64 ENERGY: 653300 6335.9927 12220.6556 4995.4291 238.8397 -113519.2748 1388.1037 3.8779 0.0000 35066.7938 -53269.5822 307.2334 -88336.3760 -53089.4928 308.2297 -11852.1718 328.5649 455005.9400 11.1091 11.2955 SMD 653400 -7.22872 -12.6773 0.569454 0 0 -599.414 PRESSURE: 653400 -11807 -468.624 241.417 -468.624 -12056.2 -232.76 251.861 -251.509 -13513.3 GPRESSURE: 653400 129.94 -292.227 266.769 -227.075 86.6706 92.785 84.8394 155.898 -1567.52 PRESSAVG: 653400 559.601 -148.312 89.8851 -148.312 504.286 69.6552 98.1307 50.8335 -988.744 GPRESSAVG: 653400 552.623 -141.985 84.1267 -146.75 497.848 60.7473 97.1122 49.6351 -986.417 ENERGY: 653400 6338.8785 12184.2971 4937.8754 255.2338 -113133.1557 1012.2145 4.0613 0.0000 35192.7146 -53207.8804 308.3367 -88400.5951 -53024.0111 308.0861 -12458.8046 -450.3025 457626.1541 25.0473 21.3511 SMD 653500 -7.26075 -12.4703 0.513868 0 0 -580.451 PRESSURE: 653500 -12142.3 -365.344 -85.2972 -365.344 -11630.5 -398.458 -83.6092 -424.151 -13111.1 GPRESSURE: 653500 357.522 -252.257 -159.937 -183.01 485.637 -174.829 -50.0625 -162.881 -1141.57 PRESSAVG: 653500 528.192 -120.382 54.9104 -120.382 581.12 40.6407 59.7033 16.5989 -1097.19 GPRESSAVG: 653500 527.308 -114.682 62.3469 -112.548 584.543 46.2442 60.7792 12.4749 -1099.43 ENERGY: 653500 6301.5801 12053.8641 4977.6161 237.4796 -113275.4392 1224.0349 3.8495 0.0000 35247.2019 -53229.8129 308.8141 -88477.0149 -53043.4676 308.4923 -12294.6347 -99.4715 456464.6919 4.0409 4.1406 SMD 653600 -7.07882 -12.5061 0.637775 0 0 -623.843 PRESSURE: 653600 -11414.9 273.797 0.311536 273.797 -11371.5 -122.155 5.91603 -142.499 -12429.6 GPRESSURE: 653600 799.47 43.2366 29.4167 200.973 722.318 32.4108 73.9497 121.078 -825.195 PRESSAVG: 653600 546.98 -12.302 10.3957 -12.302 538.299 -32.5259 15.6826 -55.6421 -1082.52 GPRESSAVG: 653600 560.53 -19.0314 10.3268 -11.4998 536.031 -34.5652 9.09228 -55.4331 -1082.14 ENERGY: 653600 6264.0399 12167.2202 4976.5568 249.6052 -113150.0709 1234.6472 3.3150 0.0000 35000.6603 -53254.0263 306.6540 -88254.6866 -53064.5065 308.2167 -11738.6820 232.1974 456317.0829 0.9182 4.8084 SMD 653700 -7.11758 -12.7154 0.289824 0 0 -503.314 PRESSURE: 653700 -11691.9 -143.044 205.852 -143.044 -11962.5 43.9839 214.384 26.8854 -13189.9 GPRESSURE: 653700 532.592 -20.0262 173.638 -154.534 418.283 101.531 285.08 153.45 -1300.04 PRESSAVG: 653700 624.576 -61.6825 61.5354 -61.6825 562.33 -2.69426 67.0687 -23.6535 -1215.71 GPRESSAVG: 653700 615.667 -46.4308 65.5745 -75.9578 570.98 -2.19173 68.5675 -22.4999 -1210.2 ENERGY: 653700 6420.1494 12160.2171 5000.7691 252.5598 -113166.7541 1169.5268 2.7786 0.0000 34836.0355 -53324.7176 305.2117 -88160.7532 -53143.3359 307.1209 -12281.4184 -116.3897 455974.4456 -9.6012 -7.8515 SMD 653800 -7.15651 -12.5965 0.444639 0 0 -557.444 PRESSURE: 653800 -12347.1 98.4858 0.799566 98.4858 -11395.5 -80.8004 7.30289 -90.6743 -13079.2 GPRESSURE: 653800 442.478 -86.8263 86.7524 25.7293 916.775 12.4319 86.9119 -7.86454 -841.918 PRESSAVG: 653800 483.927 -143.953 33.2464 -143.953 581.619 -23.1374 39.7535 -35.3805 -1049.13 GPRESSAVG: 653800 483.681 -153.986 26.2375 -129.174 586.412 -25.8116 32.4366 -34.4818 -1051.51 ENERGY: 653800 6375.6520 12177.1482 4992.5793 252.1100 -113193.9947 1298.8452 1.6671 0.0000 34784.7892 -53311.2037 304.7627 -88095.9928 -53133.7303 307.1501 -12273.9588 172.4451 455689.6965 5.4732 6.1947 SMD 653900 -7.31564 -12.5953 0.244792 0 0 -488.365 PRESSURE: 653900 -11938.1 -181.951 50.0558 -181.951 -11611.9 -157.934 49.8008 -162.423 -12988.3 GPRESSURE: 653900 676.537 -85.6402 -85.2983 -213.221 787.483 -94.1087 -193.755 -43.996 -990.904 PRESSAVG: 653900 347.189 -108.447 -87.5752 -108.447 711.343 1.41917 -80.6768 -5.98025 -1051.16 GPRESSAVG: 653900 356.282 -105.12 -93.5604 -113.069 702.717 5.7229 -77.2731 -5.30006 -1052.1 ENERGY: 653900 6344.3247 12225.8963 4979.0106 247.2510 -113231.9975 1244.7301 1.4643 0.0000 34884.3321 -53304.9885 305.6348 -88189.3206 -53129.4667 307.1773 -12179.4195 157.7055 455209.3622 2.4571 2.2987 SMD 654000 -7.29913 -12.4625 0.412676 0 0 -547.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 654000 -12109.5 -263.459 -207.129 -263.459 -10949.8 -150.137 -200.83 -150.419 -13205.8 GPRESSURE: 654000 598.72 5.76698 -190.121 -92.818 1284.42 -95.2973 -171.63 -46.1975 -1192.87 PRESSAVG: 654000 448.493 -144.315 -87.9125 -144.315 716.977 2.21855 -84.0572 0.356979 -1072.13 GPRESSAVG: 654000 434.304 -144.345 -86.8952 -140.634 713.595 4.07963 -89.2372 7.10494 -1080.47 TIMING: 654000 CPU: 14924.9, 0.0228341/step Wall: 14924.9, 0.0228341/step, 33.9087 hours remaining, 176.097656 MB of memory 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 6388.1633 12173.6188 5025.9807 245.1322 -113483.5437 1507.9803 1.0515 0.0000 34836.6654 -53304.9514 305.2172 -88141.6168 -53134.6945 307.6708 -12088.3473 230.0885 455394.2959 31.1138 22.4773 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 -7.16053 -12.3964 0.385447 0 0 -537.923 PRESSURE: 654100 -12116.4 121.817 -62.9311 121.817 -11608 -136.331 -49.9445 -139.413 -13258.8 GPRESSURE: 654100 530.746 134.999 -157.892 5.69585 601.659 -140.705 -142.221 177.249 -1250.34 PRESSAVG: 654100 549.953 -151.483 -28.6463 -151.483 596.823 70.7946 -17.4658 73.3889 -1134.27 GPRESSAVG: 654100 548.218 -145.525 -10.8523 -155.059 598.263 60.862 -13.0363 70.798 -1127.57 ENERGY: 654100 6264.4393 12132.8590 5021.6208 240.5228 -113225.7687 1057.3735 1.3211 0.0000 35191.8304 -53315.8018 308.3289 -88507.6322 -53132.5050 307.7141 -12327.7405 -39.3119 457224.5875 4.1704 6.3043 SMD 654200 -7.23939 -12.4414 0.745846 0 0 -663.471 PRESSURE: 654200 -11180.2 8.16544 -85.0967 8.16544 -11600.6 246.473 -74.4659 240.976 -12904.9 GPRESSURE: 654200 667.122 91.5482 115.85 -6.23367 423.373 229.334 -89.3846 288.522 -1133.79 PRESSAVG: 654200 500.161 -63.4516 49.227 -63.4516 654.773 62.2337 60.8864 56.7029 -1120.81 GPRESSAVG: 654200 497.219 -64.5967 36.6855 -67.2923 659.905 68.8889 68.3987 50.4687 -1125.91 ENERGY: 654200 6380.8919 12173.0195 4941.3822 245.3558 -113629.9454 1511.8148 1.2663 0.0000 34975.9211 -53400.2937 306.4373 -88376.2149 -53221.0354 308.0296 -11895.1976 -14.4318 456039.8607 11.3736 10.4053 SMD 654300 -6.8337 -12.532 0.656305 0 0 -632.712 PRESSURE: 654300 -11905.5 -122.276 227.821 -122.276 -12188.1 36.4085 232.171 21.9464 -14256.7 GPRESSURE: 654300 10.6543 99.0724 285.721 99.751 4.43419 122.559 353.306 242.326 -2056.63 PRESSAVG: 654300 699.976 42.478 57.6135 42.478 584.246 108.357 66.0368 99.9585 -1194.6 GPRESSAVG: 654300 704.657 33.1871 54.2554 47.33 576.987 114.911 66.7436 97.4077 -1186.05 ENERGY: 654300 6440.5241 12164.7113 4955.0313 241.2504 -113303.5566 1057.3763 1.5703 0.0000 35071.9137 -53371.1793 307.2783 -88443.0930 -53184.3364 307.5549 -12783.4363 -680.5134 456000.4537 29.8751 31.8642 SMD 654400 -7.06718 -12.7695 0.800844 0 0 -683.272 PRESSURE: 654400 -10803.2 142.625 139.491 142.625 -11581.9 -65.7096 146.402 -87.3344 -13087.8 GPRESSURE: 654400 1152.23 152.122 145.582 73.6672 903.621 -120.668 94.868 125.479 -895.036 PRESSAVG: 654400 787.448 -30.8759 126.227 -30.8759 563.411 12.76 132.865 -4.58811 -1294.33 GPRESSAVG: 654400 790.417 -38.2649 130.428 -31.5686 571.873 0.877749 123.768 2.873 -1293.29 ENERGY: 654400 6281.7597 12209.2369 4997.8853 256.8591 -113522.6120 1380.8057 2.3082 0.0000 35140.7194 -53253.0377 307.8811 -88393.7571 -53068.0833 307.3189 -11824.3039 386.9377 454613.3514 18.8426 22.9983 SMD 654500 -6.95802 -12.7859 0.92057 0 0 -725.211 PRESSURE: 654500 -11619.7 -275.037 214.963 -275.037 -11721 16.7326 218.7 -14.0896 -13510.7 GPRESSURE: 654500 415.004 -322.177 217.272 -242.887 785.755 -11.0707 166.039 62.6377 -1306.14 PRESSAVG: 654500 626.815 25.5609 51.3013 25.5609 586.124 -41.7672 54.0258 -66.3507 -1257.45 GPRESSAVG: 654500 630.511 38.0259 48.5825 26.2308 585.489 -36.6249 60.5225 -74.0995 -1271.41 ENERGY: 654500 6249.3733 12233.3605 4996.7022 250.8315 -113662.8035 1482.3974 2.6894 0.0000 35220.7082 -53226.7410 308.5819 -88447.4492 -53040.0867 308.7068 -12283.8060 -35.1275 455295.0790 -14.8371 -18.4700 SMD 654600 -7.11135 -12.6966 1.23748 0 0 -835.65 PRESSURE: 654600 -11479.9 182.407 277.015 182.407 -11666.3 103.026 282.653 77.4247 -13384.2 GPRESSURE: 654600 584.757 67.751 119.659 85.4011 678.698 221.109 81.3589 66.3892 -1151.57 PRESSAVG: 654600 787.621 82.2707 91.7912 82.2707 612.288 36.3699 94.9222 9.06422 -1295.24 GPRESSAVG: 654600 782.149 68.2714 94.3016 82.1289 607.44 34.5449 80.7465 19.7181 -1284.42 ENERGY: 654600 6366.9868 12189.1177 5031.0876 262.8710 -113553.4759 1400.1206 3.2650 0.0000 35000.8358 -53299.1914 306.6556 -88300.0272 -53111.8106 308.2920 -12176.8147 37.2967 455252.8471 34.8888 35.0579 SMD 654700 -6.82139 -12.5489 1.11798 0 0 -794.485 PRESSURE: 654700 -12088.9 -114.152 -177.801 -114.152 -11702.5 488.46 -171.283 463.223 -13369.9 GPRESSURE: 654700 305.012 -79.8258 -123.893 -139.762 678.88 236.831 -64.6481 405.614 -1216.17 PRESSAVG: 654700 663.549 11.5726 14.3394 11.5726 672.424 124.448 20.8594 102.242 -1350.64 GPRESSAVG: 654700 672.422 25.6304 15.5234 9.25008 672.023 126.285 31.5388 96.148 -1349.7 ENERGY: 654700 6138.4198 12128.5555 4999.0732 247.1458 -113459.5346 1309.4839 4.1505 0.0000 35345.9333 -53286.7726 309.6791 -88632.7059 -53102.8649 308.1771 -12387.0750 -77.4241 456330.6635 -4.8908 -1.7510 SMD 654800 -7.05998 -12.4387 0.546636 0 0 -596.351 PRESSURE: 654800 -11685.1 -57.1339 121.133 -57.1339 -11612.6 253.154 135.443 238.869 -13302.3 GPRESSURE: 654800 497.656 -44.5974 183.741 107.274 319.63 139.334 240.065 176.087 -1284.48 PRESSAVG: 654800 550.235 26.8636 21.53 26.8636 694.334 185.563 30.3066 167.582 -1217.48 GPRESSAVG: 654800 543.866 22.8975 26.4658 25.799 692.889 180.123 31.4783 175.233 -1226.04 ENERGY: 654800 6203.2110 12318.6731 5011.6312 254.1638 -113366.2787 1192.5604 2.3419 0.0000 35045.9162 -53337.7811 307.0505 -88383.6974 -53155.7053 308.2251 -12200.0186 -155.7306 456532.7961 9.0311 3.5714 SMD 654900 -6.80213 -12.6555 0.11586 0 0 -447.049 PRESSURE: 654900 -12121.9 -28.6251 15.2629 -28.6251 -10887.6 319.456 35.5801 303.168 -13333.1 GPRESSURE: 654900 491.222 -35.3411 -191.156 -24.3573 1031.67 92.1132 150.438 223.261 -1193.91 PRESSAVG: 654900 635.794 47.5287 4.14996 47.5287 757.359 190.956 20.453 176.236 -1392.37 GPRESSAVG: 654900 642.774 44.391 -3.08718 55.5588 754.843 188.001 33.7498 172.954 -1386.57 ENERGY: 654900 6319.8439 12178.5558 5050.4298 260.0135 -113823.3222 1516.2208 2.7276 0.0000 35169.2252 -53326.3056 308.1309 -88495.5308 -53146.5754 308.2030 -12114.2155 109.6631 455410.3309 0.2613 3.6810 SMD 655000 -6.46952 -12.0494 0.608203 0 0 -618.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 655000 -11788.3 -61.9671 130.128 -61.9671 -10993.3 280.656 147.648 267.938 -13370.6 GPRESSURE: 655000 705.985 -124.823 156.836 -198.041 691.28 28.995 264.04 57.7095 -1212.54 PRESSAVG: 655000 566.624 -2.0628 -5.07189 -2.0628 751.733 70.784 14.787 57.47 -1361.29 GPRESSAVG: 655000 565.381 10.343 -0.687685 -11.6705 755.558 79.6667 -0.738246 51.4659 -1366.94 TIMING: 655000 CPU: 14947.7, 0.0227826/step Wall: 14947.7, 0.0227826/step, 33.8258 hours remaining, 176.097656 MB of memory 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 6259.8353 12279.9447 5037.7347 262.9189 -113339.1440 1161.9957 2.4225 0.0000 34948.3310 -53385.9611 306.1955 -88334.2920 -53202.2686 308.4658 -12050.7369 61.5750 455765.7207 -14.3117 -15.3342 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 -6.78049 -12.6114 0.500454 0 0 -581.349 PRESSURE: 655100 -12122.6 51.6088 -150.255 51.6088 -11748.4 547.879 -140.01 536.867 -13892.8 GPRESSURE: 655100 649.682 201.184 -17.1144 4.40596 525.646 438.5 230.984 279.389 -1343.27 PRESSAVG: 655100 681.224 -71.7748 -29.3021 -71.7748 685.103 80.6542 -13.4803 65.8472 -1397.86 GPRESSAVG: 655100 680.291 -69.8279 -24.3664 -64.7468 684.032 83.5165 -5.40769 80.6739 -1389.46 ENERGY: 655100 6316.7769 12220.1150 4992.9160 240.9377 -113923.9015 1454.6765 1.8497 0.0000 35268.6050 -53428.0247 309.0016 -88696.6297 -53243.3947 308.3144 -12587.9391 -55.9801 455349.9709 -10.5122 -8.3799 SMD 655200 -6.87891 -12.5396 0.449921 0 0 -564.142 PRESSURE: 655200 -11381.3 -108.625 -246.604 -108.625 -11638.6 287.192 -239.269 281.283 -13208.7 GPRESSURE: 655200 977.516 55.4802 -75.4298 -194.813 833.672 211.51 -4.92264 150.229 -935.91 PRESSAVG: 655200 615.75 -10.1362 -5.58316 -10.1362 815.898 113.419 3.4938 104.894 -1340.62 GPRESSAVG: 655200 608.458 -14.5641 -6.14891 -19.0188 816.931 109.958 0.0856986 88.324 -1342.39 ENERGY: 655200 6394.4350 12240.0980 5019.2610 259.2031 -113550.0231 1337.3761 0.9446 0.0000 34865.2005 -53433.5048 305.4672 -88298.7053 -53251.6809 307.4637 -12076.2155 291.7594 456446.3548 30.3427 27.6649 SMD 655300 -6.94727 -12.4251 0.321935 0 0 -520.028 PRESSURE: 655300 -11716.5 -41.2633 30.5359 -41.2633 -11893.7 117.832 34.8852 111.111 -13411.8 GPRESSURE: 655300 40.0683 26.0863 245.347 -15.1148 330.023 170.389 58.1623 182.518 -1478.02 PRESSAVG: 655300 605.682 -20.6339 41.4319 -20.6339 597.626 60.665 44.2317 54.633 -1197.7 GPRESSAVG: 655300 596.383 -33.7505 39.1549 -17.3912 598.807 61.3846 39.6112 55.8072 -1204.41 ENERGY: 655300 6337.6150 12165.7844 5027.5482 253.4601 -113599.0491 1209.4193 0.9001 0.0000 35142.9989 -53461.3230 307.9011 -88604.3219 -53277.6107 306.6882 -12340.6806 -369.3080 456381.6859 1.8686 -3.0735 SMD 655400 -6.94944 -12.646 0.371753 0 0 -537.682 PRESSURE: 655400 -11282.8 -123.876 -88.5287 -123.876 -11579.7 -399.881 -85.4411 -412.657 -12960.2 GPRESSURE: 655400 692.152 -79.5564 121.512 43.8968 617.087 -31.5463 64.6573 -91.8548 -905.76 PRESSAVG: 655400 502.514 -105.019 15.6384 -105.019 573.575 7.45365 19.9614 -4.92478 -1110.04 GPRESSAVG: 655400 510.69 -103.723 17.8282 -91.556 564.529 8.82525 23.6383 1.39659 -1107.62 ENERGY: 655400 6283.3482 12140.8894 5068.5354 258.5992 -113360.1112 1185.3814 1.2562 0.0000 35018.6187 -53403.4827 306.8114 -88422.1013 -53220.4094 306.7418 -11940.8855 134.4931 456696.9029 -11.3175 -10.8003 SMD 655500 -6.82424 -12.7282 0.451295 0 0 -565.662 PRESSURE: 655500 -11629.3 -95.029 -224.902 -95.029 -11330 309.678 -218.188 292.055 -13180.6 GPRESSURE: 655500 348.806 53.3833 7.62724 1.42112 550.747 286.593 66.47 367.288 -1128.03 PRESSAVG: 655500 533.057 -31.7311 17.9852 -31.7311 553.176 77.4764 21.8069 61.2764 -1092.4 GPRESSAVG: 655500 537.714 -24.7627 17.2553 -50.5284 559.626 72.4607 18.7249 54.2979 -1087.57 ENERGY: 655500 6291.6626 12115.1328 5006.0041 257.5291 -113543.4978 1306.4564 2.4207 0.0000 35147.1014 -53417.1907 307.9370 -88564.2921 -53228.0488 308.0070 -12046.6575 -76.1603 456108.3479 -2.0561 3.2572 SMD 655600 -7.12424 -12.8084 0.497979 0 0 -582.227 PRESSURE: 655600 -11722.9 -249.907 -387.71 -249.907 -11348 462.149 -377.301 444.002 -13053.6 GPRESSURE: 655600 281.774 -92.5925 -96.2459 -194.367 600.338 274.073 -235.019 215.001 -1326.62 PRESSAVG: 655600 519.163 -38.4571 26.3684 -38.4571 651.872 -6.57038 31.688 -24.6615 -1112.79 GPRESSAVG: 655600 518.042 -36.6109 24.4931 -29.2214 657.037 -0.812763 38.1166 -29.0615 -1112.65 ENERGY: 655600 6308.9560 12158.5523 4976.4294 282.7460 -113712.7037 1394.4078 2.8167 0.0000 35124.8861 -53463.9095 307.7424 -88588.7955 -53273.0366 307.2399 -12041.5085 -148.1710 456739.9521 19.4156 20.8085 SMD 655700 -7.01857 -12.8206 0.427403 0 0 -558.056 PRESSURE: 655700 -11624.8 -80.6655 112.46 -80.6655 -11109.4 240.9 128.407 222.524 -12607.3 GPRESSURE: 655700 774.427 -211.608 310.49 -114.096 1095.72 107.67 101.352 412.442 -445.573 PRESSAVG: 655700 481.54 9.0594 40.8815 9.0594 653.819 151.23 54.2553 133.125 -1094.11 GPRESSAVG: 655700 476.617 -6.09104 40.7359 9.694 652.929 142.525 54.5525 134.725 -1095.31 ENERGY: 655700 6341.2087 12259.7102 5047.2433 265.9203 -113931.4849 1528.3167 3.8200 0.0000 35055.1240 -53430.1417 307.1312 -88485.2657 -53249.4748 307.9188 -11780.5185 474.8590 455437.0523 13.7505 11.4127 SMD 655800 -6.98822 -12.878 0.503712 0 0 -584.913 PRESSURE: 655800 -12242.4 29.2593 -69.2606 29.2593 -11871.2 141.041 -52.0823 126.914 -13761 GPRESSURE: 655800 107.994 12.6914 36.0182 -257.104 501.558 244.672 29.6591 466.98 -1262.51 PRESSAVG: 655800 421.608 -100.703 118.826 -100.703 644.649 121.547 138.65 103.234 -1062.35 GPRESSAVG: 655800 430.978 -89.173 114.885 -109.14 636.782 132.563 131.832 107 -1056.7 ENERGY: 655800 6373.6807 12195.7636 5031.7249 265.8807 -113990.3796 1488.4457 2.9830 0.0000 35231.9944 -53399.9066 308.6808 -88631.9010 -53219.1550 308.6841 -12624.8856 -217.6526 455525.7172 1.3030 3.6867 SMD 655900 -7.1985 -13.0142 0.4506 0 0 -566.81 PRESSURE: 655900 -11953 -112.701 -57.91 -112.701 -12263.8 123.243 -45.5828 110.889 -13112.8 GPRESSURE: 655900 529.954 -87.4214 28.7332 -317.407 568.432 216.748 116.952 122.511 -914.787 PRESSAVG: 655900 418.569 -99.4533 -87.539 -99.4533 671.643 109.878 -74.2014 96.579 -1110.32 GPRESSAVG: 655900 418.331 -96.63 -90.5221 -94.9421 677.858 107.481 -62.3865 99.0833 -1120.13 ENERGY: 655900 6363.9974 12223.2842 5035.6154 243.7362 -113992.4898 1483.1537 2.3711 0.0000 35233.2720 -53407.0597 308.6920 -88640.3317 -53221.7415 308.5830 -12443.2321 61.1996 456149.0265 -6.7024 -7.9822 SMD 656000 -6.81528 -12.8892 0.817441 0 0 -694.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 656000 -11407 -69.24 123.521 -69.24 -11487.1 293.265 145.948 274.938 -12945.8 GPRESSURE: 656000 798.569 -143.088 129.298 -120.738 857.795 165.055 302.839 215.332 -843.56 PRESSAVG: 656000 496.507 -91.6564 3.62807 -91.6564 616.229 160.411 20.7607 144.383 -1148.57 GPRESSAVG: 656000 491.745 -95.2775 3.30447 -92.8223 618.127 152.935 14.7881 137.125 -1148.92 TIMING: 656000 CPU: 14970.5, 0.0228753/step Wall: 14970.5, 0.0228753/step, 33.957 hours remaining, 176.097656 MB of memory 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 6242.6993 12253.8026 5067.3080 245.3329 -113658.3802 1374.7236 2.7269 0.0000 35148.3072 -53323.4798 307.9476 -88471.7869 -53130.8177 308.0631 -11946.6069 270.9346 456035.1917 -11.9441 -13.0148 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 -7.40117 -12.9975 0.497149 0 0 -583.675 PRESSURE: 656100 -12022.1 -128.45 -148.353 -128.45 -12051.7 310.074 -135.668 293.966 -12921.9 GPRESSURE: 656100 127.878 -16.5225 -3.99192 -7.69445 297.162 362.258 111.843 306.33 -1102.86 PRESSAVG: 656100 577.734 -78.6278 73.4446 -78.6278 641.95 116.05 89.0676 103.093 -1176.5 GPRESSAVG: 656100 573.347 -68.8181 81.9619 -71.2891 636.118 114.143 83.3346 111.46 -1167.72 ENERGY: 656100 6308.4569 12197.4007 5034.3233 265.4155 -113883.8229 1429.4302 2.6801 0.0000 35296.8061 -53349.3101 309.2487 -88646.1162 -53169.2026 308.0584 -12331.9136 -225.9393 455004.0266 14.3944 13.9163 SMD 656200 -7.12863 -12.9933 0.433428 0 0 -561.886 PRESSURE: 656200 -11525.5 -176.591 -43.3319 -176.591 -11883.3 82.3847 -36.5204 70.0092 -13078.7 GPRESSURE: 656200 624.244 5.48574 -175.711 -160.685 339.372 137.944 -53.9467 76.7145 -1248.74 PRESSAVG: 656200 647.556 -43.0799 5.39685 -43.0799 608.922 62.9063 18.1045 46.3126 -1249.27 GPRESSAVG: 656200 649.259 -46.5677 2.18128 -50.4475 610.423 74.1478 30.5697 46.321 -1253.55 ENERGY: 656200 6298.5574 12292.9922 5041.5216 266.2584 -113149.3271 982.2445 2.5387 0.0000 34908.5063 -53356.7080 305.8466 -88265.2143 -53179.4350 308.6630 -12162.5330 -95.0412 455890.3544 2.4026 2.0437 LDB: ============= START OF LOAD BALANCING ============== 14983.8 LDB: ============== END OF LOAD BALANCING =============== 14983.8 SMD 656300 -7.18774 -12.8636 0.549498 0 0 -602.556 PRESSURE: 656300 -11325.8 -179.788 86.6067 -179.788 -11525.9 302.184 88.7479 298.396 -13565.5 GPRESSURE: 656300 897.573 -93.2764 229.374 -7.74578 831.486 227.764 -167.834 189.818 -1052.54 PRESSAVG: 656300 540.888 -102.808 -59.5155 -102.808 715.673 130.815 -56.7675 121.685 -1257.38 GPRESSAVG: 656300 544.35 -103.936 -61.3583 -96.8116 716.559 133.141 -69.187 122.978 -1251.08 ENERGY: 656300 6312.5709 12245.7659 4974.5634 261.5684 -113962.0185 1584.4471 1.3960 0.0000 35209.2367 -53372.4701 308.4814 -88581.7068 -53180.4911 308.2561 -12139.1062 225.5054 453693.2255 -0.2742 3.2759 LDB: ============= START OF LOAD BALANCING ============== 14986.1 LDB: TIME 14986.1 LOAD: AVG 1.56168 MAX 1.60946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2832 LDB: TIME 14986.1 LOAD: AVG 1.56168 MAX 1.60946 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2832 LDB: ============== END OF LOAD BALANCING =============== 14986.1 SMD 656400 -7.25595 -13.1142 0.421555 0 0 -558.457 PRESSURE: 656400 -12048.3 -289.64 80.8515 -289.64 -11894.2 138.244 86.5556 133.603 -13959.6 GPRESSURE: 656400 320.371 -149.938 53.0534 -94.2895 332.147 106.516 124.245 -10.7717 -1543.07 PRESSAVG: 656400 635.072 -130.926 -33.8144 -130.926 702.173 121.391 -27.771 113.773 -1344.47 GPRESSAVG: 656400 635.347 -130.107 -46.6813 -136.314 707.152 113.306 -17.8806 102.127 -1345.38 ENERGY: 656400 6242.7922 12264.6486 5015.4783 264.7210 -113344.3062 997.0253 1.0206 0.0000 35152.6717 -53405.9485 307.9858 -88558.6202 -53220.4991 308.2339 -12634.0190 -296.8503 454662.9740 -2.4078 -0.9595 SMD 656500 -7.18051 -12.8489 0.567254 0 0 -609.419 PRESSURE: 656500 -11355.8 -127.268 73.6722 -127.268 -11667.5 59.9199 83.1448 61.7112 -13890.8 GPRESSURE: 656500 1014.59 21.9446 77.4167 -215.149 745.114 233.275 -59.0256 105.187 -1361.71 PRESSAVG: 656500 745.946 -30.5857 -48.419 -30.5857 613.086 159.976 -39.9264 156.984 -1327.16 GPRESSAVG: 656500 742.137 -32.0021 -33.1183 -28.0287 611.853 160.481 -36.4977 171.811 -1326.52 ENERGY: 656500 6276.6075 12365.9495 5044.1741 244.3850 -113744.3321 1328.3471 1.6455 0.0000 35169.8122 -53313.4113 308.1360 -88483.2235 -53136.1725 308.1248 -12304.7098 132.6662 455075.6113 10.6230 9.1579 SMD 656600 -7.16374 -12.9753 0.390532 0 0 -548.374 PRESSURE: 656600 -11676.3 195.363 -392.778 195.363 -12001.6 124.52 -378.291 128.658 -13693.2 GPRESSURE: 656600 401.884 31.3673 -167.663 87.9247 353.165 412.925 -60.945 208.439 -1291.19 PRESSAVG: 656600 675.246 -47.2714 -24.3132 -47.2714 529.6 120.74 -12.7881 123.9 -1303.95 GPRESSAVG: 656600 675.826 -49.5373 -28.6768 -59.8887 526.816 124.668 -17.1979 110.119 -1309.3 ENERGY: 656600 6401.6900 12389.1824 5041.7129 249.3805 -113456.8370 1080.4891 2.4416 0.0000 34984.4433 -53307.4972 306.5119 -88291.9405 -53125.8663 308.3838 -12457.0258 -178.7129 455870.1072 -33.0347 -35.5543 SMD 656700 -6.97881 -12.8992 0.501922 0 0 -587.418 PRESSURE: 656700 -11730.8 -409.563 -186.112 -409.563 -11894.6 159.858 -168.583 152.68 -13906.3 GPRESSURE: 656700 209.446 -236.739 -58.1691 -279.553 203.877 91.1962 37.7668 162.552 -1399.97 PRESSAVG: 656700 696.035 -10.4269 26.1784 -10.4269 519.636 178.374 40.5872 179.689 -1244.2 GPRESSAVG: 656700 694.754 -11.3174 24.611 4.91319 520.217 169.215 36.7219 186.383 -1242.65 ENERGY: 656700 6415.3241 12239.7196 5040.2610 237.0552 -113498.2988 1038.7351 2.3536 0.0000 35234.5655 -53290.2849 308.7033 -88524.8504 -53105.8998 308.3041 -12510.5591 -328.8826 456039.2872 -9.5110 -9.2270 SMD 656800 -7.19483 -12.7506 0.223852 0 0 -491.165 PRESSURE: 656800 -11641.3 -109.615 -94.3375 -109.615 -11200.3 388.68 -77.3061 384.853 -13365 GPRESSURE: 656800 534.959 -357.54 -85.3144 -200.736 976.79 216.875 -39.5865 214.598 -1062.02 PRESSAVG: 656800 675.059 -65.4966 24.2269 -65.4966 733.669 8.37083 37.0153 3.73785 -1337.71 GPRESSAVG: 656800 678.767 -66.2512 31.5063 -73.5568 741.292 17.3876 30.4391 5.17626 -1340.01 ENERGY: 656800 6343.9050 12335.7702 5036.9800 237.8899 -113847.0535 1402.2631 2.2964 0.0000 35122.4803 -53365.4685 307.7213 -88487.9488 -53182.2636 308.7144 -12068.8710 149.9098 454838.5609 23.6725 26.6837 SMD 656900 -7.07126 -12.4023 0.207333 0 0 -485.774 PRESSURE: 656900 -12091.8 305.484 81.8022 305.484 -11943.7 198.143 93.9857 196.554 -12964.5 GPRESSURE: 656900 203.554 99.0348 119.686 6.19902 277.478 -7.24703 21.8628 195.062 -871.003 PRESSAVG: 656900 554.861 -33.5252 90.1375 -33.5252 596.933 5.18575 104.288 0.408686 -1230.63 GPRESSAVG: 656900 560.293 -35.5158 88.8978 -30.7882 584.68 1.82404 98.1652 -3.83489 -1238.14 ENERGY: 656900 6272.9221 12351.0820 5059.6499 254.4640 -113625.2637 1127.5561 1.4102 0.0000 35226.5562 -53331.6232 308.6332 -88558.1794 -53139.7099 308.8902 -12333.3162 -129.9905 455144.1441 -26.2791 -31.0546 SMD 657000 -6.91814 -12.7672 0.124401 0 0 -457.311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 657000 -11691.4 -88.1063 60.1806 -88.1063 -11925.6 74.6327 73.1148 78.6829 -13553.3 GPRESSURE: 657000 575.516 -278.048 -94.2248 -280.043 599.675 -109.331 134.897 -85.5161 -1270.23 PRESSAVG: 657000 641.762 -131.78 92.3995 -131.78 599.876 63.8568 103.596 65.3038 -1167.19 GPRESSAVG: 657000 626.766 -119.842 82.1571 -133.767 609.484 66.5579 116.951 70.4721 -1158.93 TIMING: 657000 CPU: 14993.4, 0.0228685/step Wall: 14993.4, 0.0228685/step, 33.9406 hours remaining, 176.097656 MB of memory 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 6374.4318 12320.7651 5038.9155 245.3495 -113786.2100 1279.4329 1.1748 0.0000 35181.3586 -53344.7818 308.2372 -88526.1404 -53154.5993 309.1528 -12390.0724 -31.6791 455141.4009 24.8166 25.7733 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 -6.7999 -12.5708 0.667711 0 0 -646.402 PRESSURE: 657100 -11770 -430.291 275.233 -430.291 -11680.3 -159.648 285.249 -160.746 -13460.9 GPRESSURE: 657100 533.44 -317.189 5.31357 -422.396 617.084 -81.7248 -58.857 -285.972 -1166.14 PRESSAVG: 657100 542.089 -102.962 140.833 -102.962 651.513 32.2316 149.436 35.4203 -1266.14 GPRESSAVG: 657100 550.166 -103.481 148.203 -102.1 649.03 32.9311 136.939 32.8208 -1266.72 ENERGY: 657100 6245.5106 12300.2933 5040.6740 255.1465 -113482.2940 1224.5791 0.7606 0.0000 35122.5969 -53292.7329 307.7224 -88415.3298 -53100.1085 307.9493 -12303.7562 -5.2040 456713.3343 -24.1805 -22.5086 SMD 657200 -7.11259 -13.0051 0.590746 0 0 -620.012 PRESSURE: 657200 -11975.3 -161.253 112.665 -161.253 -11835.4 -250.41 129.151 -260.705 -14006 GPRESSURE: 657200 364.607 -101.891 96.2208 -38.0354 465.119 -171.847 110.84 -12.5731 -1582.11 PRESSAVG: 657200 623.393 -216.017 7.83213 -216.017 644.798 -30.3402 22.4072 -42.6785 -1246.15 GPRESSAVG: 657200 614.918 -214.514 5.26814 -212.549 643.126 -34.2603 25.881 -40.3243 -1247.23 ENERGY: 657200 6395.9115 12211.6855 5003.6910 253.7480 -113718.8887 1355.3550 1.8776 0.0000 35264.3653 -53232.2549 308.9644 -88496.6202 -53042.8662 308.7568 -12605.5625 -250.7941 456885.8855 7.3478 3.6049 SMD 657300 -6.95561 -12.8874 1.05401 0 0 -781.295 PRESSURE: 657300 -10973.5 -358.518 301.831 -358.518 -11148.3 -156.097 307.486 -162.286 -13154.9 GPRESSURE: 657300 1095.91 -159.503 184.448 -139.698 958.276 -33.3043 72.2754 -19.7058 -999.784 PRESSAVG: 657300 620.542 -109.28 92.4511 -109.28 691.725 44.3094 106.272 33.9987 -1240.57 GPRESSAVG: 657300 623.983 -111.415 86.7159 -104.514 682.394 50.7279 112.693 27.7775 -1234.2 ENERGY: 657300 6294.9499 12330.4179 5061.0785 248.5497 -113631.9378 1353.0056 0.9841 0.0000 35189.1030 -53153.8492 308.3050 -88342.9522 -52967.1788 309.2165 -11758.9043 351.4685 456063.1491 23.8996 24.0600 SMD 657400 -7.38149 -12.8281 0.792887 0 0 -690.929 PRESSURE: 657400 -11165.8 -175.75 100.033 -175.75 -11797.8 40.592 119.043 40.2046 -13791.6 GPRESSURE: 657400 799.799 -46.7435 -127.26 -7.48399 224.912 198.002 122.214 178.41 -1825.98 PRESSAVG: 657400 606.712 -71.7357 72.768 -71.7357 547.064 2.75357 84.6736 0.972785 -1253.44 GPRESSAVG: 657400 618.564 -73.6939 77.2366 -74.1597 551.451 0.469152 81.8222 0.889689 -1259.72 ENERGY: 657400 6334.1015 12200.1120 5012.4744 253.7534 -113430.0486 1296.4085 2.3648 0.0000 35165.2786 -53165.5553 308.0963 -88330.8340 -52983.9184 309.1470 -12251.7071 -267.0883 456109.9742 -33.2213 -29.9006 SMD 657500 -6.81214 -12.7688 0.812672 0 0 -698.15 PRESSURE: 657500 -11146.7 -216.511 318.944 -216.511 -11033 -134.589 335.794 -136.711 -12990.7 GPRESSURE: 657500 903.215 -124.535 396.976 55.5838 957.437 -173.256 175.23 27.9785 -1005.16 PRESSAVG: 657500 654.46 -42.0292 135.721 -42.0292 729.158 71.1722 153.764 71.2972 -1338.13 GPRESSAVG: 657500 639.661 -39.7265 134.458 -54.0879 737.826 68.3809 164.039 80.4852 -1335.02 ENERGY: 657500 6341.7476 12270.4370 5068.0430 248.9551 -113628.3331 1305.2362 1.7838 0.0000 35214.7170 -53177.4135 308.5294 -88392.1304 -52989.5446 308.8868 -11723.4956 285.1633 455115.6854 15.1642 14.1562 SMD 657600 -7.16009 -12.7319 0.569948 0 0 -614.176 PRESSURE: 657600 -11605.6 -99.9364 -48.0556 -99.9364 -11400.9 -40.0071 -36.8223 -38.6923 -13487.3 GPRESSURE: 657600 486.721 -7.71142 8.28567 -5.45627 861.905 -12.7729 -69.832 -78.5258 -1389.39 PRESSAVG: 657600 557.506 -77.0138 185.368 -77.0138 706.75 -10.0672 199.169 -9.23804 -1299 GPRESSAVG: 657600 571.759 -83.7775 186.198 -71.9549 704.851 -8.66178 183.476 -2.81463 -1301.26 ENERGY: 657600 6347.3503 12249.0785 4995.2482 246.0876 -113424.7035 1171.7782 1.3619 0.0000 35198.6838 -53215.1150 308.3890 -88413.7988 -53032.5920 309.3100 -12164.6065 -13.5862 455635.8355 -11.5803 -8.2161 SMD 657700 -7.03667 -12.9283 0.570413 0 0 -614.685 PRESSURE: 657700 -11645.9 -127.081 461.323 -127.081 -11450.9 -296.359 476.191 -308.926 -12954.6 GPRESSURE: 657700 631.331 -280.561 105.74 -136.025 553.711 -174.348 321.741 -251.511 -1022.09 PRESSAVG: 657700 595.881 -163.399 23.5496 -163.399 717.903 -2.86693 38.2557 -6.76532 -1222.19 GPRESSAVG: 657700 596.793 -163.28 23.0202 -154.053 716.258 -4.60207 47.9406 -19.8774 -1216.28 ENERGY: 657700 6392.8221 12358.5183 4977.6265 255.7029 -113480.4980 1155.8505 2.3696 0.0000 35242.1331 -53095.4750 308.7697 -88337.6081 -52913.1003 309.3255 -12017.1384 54.3174 455560.8498 30.5303 32.2585 SMD 657800 -7.41366 -12.8586 0.812771 0 0 -699.226 PRESSURE: 657800 -12336.3 -238.18 334.909 -238.18 -12229.5 60.5377 356.207 54.5583 -13260.7 GPRESSURE: 657800 493.347 -351.886 124.723 -333.611 560.944 32.1251 242.086 154.583 -798.615 PRESSAVG: 657800 449.404 -214.187 238.34 -214.187 741.854 50.4016 258.024 38.2719 -1209 GPRESSAVG: 657800 451.213 -209.178 245.923 -220.453 742.143 44.0117 255.45 39.1713 -1204.71 ENERGY: 657800 6371.2549 12240.9478 5060.3493 236.6880 -113766.6735 1483.1035 3.3446 0.0000 35148.7038 -53222.2814 307.9511 -88370.9852 -53037.3810 309.4095 -12608.8322 85.2254 454443.7986 -5.9150 -3.7849 SMD 657900 -7.0933 -13.1318 0.627624 0 0 -635.255 PRESSURE: 657900 -12656.6 -80.8498 338.18 -80.8498 -12082.7 -34.4734 362.658 -38.1496 -14001.2 GPRESSURE: 657900 162.555 -101.685 182.666 -78.0588 616.653 46.2032 123.884 104.953 -1533.74 PRESSAVG: 657900 345.471 -103.069 154.68 -103.069 764.805 32.5819 175 26.7581 -1044.13 GPRESSAVG: 657900 342.273 -103.808 149.209 -99.0429 762.872 50.0238 176.772 21.3981 -1047.22 ENERGY: 657900 6402.8529 12232.1563 4988.4111 251.2571 -113309.4338 1229.2437 2.9477 0.0000 35017.0752 -53185.4897 306.7978 -88202.5649 -53002.7643 308.5997 -12913.5198 -251.5111 455674.8192 22.0486 19.3085 SMD 658000 -7.04627 -13.1543 0.751977 0 0 -678.802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 658000 -12136.5 -99.0088 350.703 -99.0088 -11385.2 100.019 379.811 99.4687 -13132.1 GPRESSURE: 658000 296.675 -142.301 406.028 -91.9636 761.774 136.703 268.854 221.164 -963.821 PRESSAVG: 658000 401.125 -126.764 274.785 -126.764 757.246 111.921 295.994 113.954 -1123.67 GPRESSAVG: 658000 389.124 -132.757 275.972 -126.1 754.864 91.3218 295.232 133.923 -1133.7 TIMING: 658000 CPU: 15016.3, 0.0229227/step Wall: 15016.3, 0.0229227/step, 34.0147 hours remaining, 176.097656 MB of memory 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 6365.9258 12239.9063 5061.2398 255.6978 -113676.3969 1313.6101 2.7300 0.0000 35182.1278 -53255.1593 308.2439 -88437.2871 -53068.9202 309.0128 -12217.9450 31.5425 455514.6674 11.5665 3.4295 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 -7.23288 -13.0101 0.739753 0 0 -674.903 PRESSURE: 658100 -11976.5 -133.702 -383.974 -133.702 -11105.7 79.2072 -367.731 89.5248 -13390 GPRESSURE: 658100 125.725 -282.291 -191.199 -126.538 623.237 -44.5039 -193.547 147.457 -1187.6 PRESSAVG: 658100 419.354 -102.286 142.447 -102.286 729.88 93.4789 163.496 102.904 -1082.41 GPRESSAVG: 658100 427.958 -84.1598 150.51 -105.546 729.765 104.201 164.22 83.1708 -1084.98 ENERGY: 658100 6315.1898 12386.3414 4964.6412 249.5290 -113722.8279 1377.5282 1.4743 0.0000 35154.9788 -53273.1452 308.0061 -88428.1240 -53090.8207 309.1702 -12157.3954 -146.2123 454945.8349 22.2740 24.2478 SMD 658200 -7.33088 -12.8749 0.377869 0 0 -549.533 PRESSURE: 658200 -11720.2 -39.803 218.636 -39.803 -10996.3 227.622 238.906 237.596 -13263.4 GPRESSURE: 658200 541.558 -127.649 209.768 -158.342 743.3 218.841 229.671 118.342 -1073.62 PRESSAVG: 658200 403.442 -133.612 186.96 -133.612 735.822 24.7072 205.469 33.1083 -1163.68 GPRESSAVG: 658200 408.701 -146.704 179.585 -134.017 742.194 23.5641 216.41 35.0328 -1167.68 ENERGY: 658200 6294.6821 12192.9730 4966.7767 241.2102 -113561.6053 1277.3479 1.9994 0.0000 35336.2640 -53250.3522 309.5944 -88586.6161 -53060.8144 308.9391 -11993.2927 70.4130 455409.8858 -8.1372 -5.5954 SMD 658300 -7.20146 -12.6805 0.555646 0 0 -611.64 PRESSURE: 658300 -11323.9 72.4611 561.647 72.4611 -11901.6 110.736 573.096 116.859 -13521 GPRESSURE: 658300 512.996 160.283 421.314 63.2988 402.954 -24.7474 422.03 52.6896 -1388.39 PRESSAVG: 658300 542.545 -114.234 115.668 -114.234 657.483 -19.2612 127.435 -10.3131 -1125.62 GPRESSAVG: 658300 538.419 -115.506 118.482 -123.88 656.217 -10.7936 105.224 -9.93506 -1122.37 ENERGY: 658300 6384.8247 12162.9740 5008.2043 226.7941 -113168.4496 945.9309 1.0285 0.0000 35207.8328 -53230.8603 308.4691 -88438.6931 -53042.1384 308.9715 -12248.8365 -157.4803 456268.3008 24.8012 24.0875 SMD 658400 -6.92452 -12.839 0.240095 0 0 -502.366 PRESSURE: 658400 -12494.9 63.3772 -140.449 63.3772 -11928.2 132 -115.269 121.905 -13919.9 GPRESSURE: 658400 172.11 133.472 -81.7719 79.1622 80.6628 90.8815 163.776 150.237 -1765.54 PRESSAVG: 658400 463.457 -20.1706 159.533 -20.1706 598.886 -58.7626 176.998 -61.5596 -1111.97 GPRESSAVG: 658400 469.23 -12.5603 157.282 -16.4301 606.475 -72.0346 187.68 -54.3563 -1109.68 ENERGY: 658400 6442.1573 12466.6279 4965.1790 244.2010 -113615.3137 1077.6884 2.4009 0.0000 35222.0962 -53194.9629 308.5941 -88417.0591 -53007.9365 309.3373 -12781.0184 -504.2568 455324.3773 -16.5431 -11.3249 SMD 658500 -7.38483 -12.2212 0.56453 0 0 -615.421 PRESSURE: 658500 -12102.5 -79.8021 255.287 -79.8021 -11569.9 36.111 271.209 17.6097 -12990.1 GPRESSURE: 658500 769.966 -217.845 221.632 -108.665 833.512 179.892 163.287 76.5539 -975.937 PRESSAVG: 658500 592.487 -15.5502 49.262 -15.5502 760.52 0.222469 69.2734 -11.5152 -1276.37 GPRESSAVG: 658500 594.111 -14.6511 51.6819 -12.9431 760.499 6.3229 59.9716 -20.1604 -1270.49 ENERGY: 658500 6384.5347 12430.7809 5031.2068 261.7037 -113917.6381 1380.4792 3.3340 0.0000 35238.5838 -53187.0149 308.7386 -88425.5987 -53005.1857 310.0105 -12220.8320 209.1804 453993.9226 25.5470 28.0387 SMD 658600 -7.18282 -12.3185 0.664622 0 0 -650.54 PRESSURE: 658600 -12138.9 296.41 -185.826 296.41 -11845.9 -243.479 -174.205 -261.469 -13759.9 GPRESSURE: 658600 698.139 50.8905 -171.878 15.0537 881.532 106.408 -118.608 32.9611 -1273.23 PRESSAVG: 658600 469.773 46.3975 12.5041 46.3975 747.211 7.84589 26.6942 -6.39384 -1181.55 GPRESSAVG: 658600 462.389 38.4395 -0.629998 46.8249 736.498 8.37631 42.1252 -7.17177 -1173.54 ENERGY: 658600 6462.8145 12340.6223 5037.8645 254.9732 -113813.4239 1365.1627 2.1647 0.0000 35149.9488 -53199.8731 307.9620 -88349.8220 -53021.5999 309.8976 -12581.5956 102.1473 455232.2014 11.8130 8.4477 SMD 658700 -6.8808 -12.6416 0.787756 0 0 -693.663 PRESSURE: 658700 -11372.7 395.673 178.021 395.673 -11814.1 -122.491 178.464 -140.494 -13070.5 GPRESSURE: 658700 1100.39 304.899 267.474 286.873 517.611 -11.9433 73.8254 -13.5582 -780.021 PRESSAVG: 658700 536.775 -21.6362 19.817 -21.6362 667.709 -34.9718 26.0416 -53.1267 -1175.5 GPRESSAVG: 658700 529.827 -26.2238 29.9257 -17.0801 661.642 -31.3152 17.4819 -39.0615 -1184.75 ENERGY: 658700 6396.6994 12453.0810 4992.7725 249.6826 -113723.5070 1284.7096 1.8903 0.0000 35162.6549 -53182.0167 308.0733 -88344.6717 -52987.7035 309.5358 -12085.7448 279.3276 456095.4649 9.6611 2.2405 SMD 658800 -6.97859 -12.8683 0.864696 0 0 -720.739 PRESSURE: 658800 -11999.3 -137.377 -236.452 -137.377 -11672.8 147.128 -226.788 132.131 -13924.5 GPRESSURE: 658800 186.946 -38.0772 127.385 128.306 332.481 191.005 -99.607 193.494 -1661.58 PRESSAVG: 658800 519.478 -92.2911 164.244 -92.2911 665.161 36.2739 167.868 17.4213 -1217.18 GPRESSAVG: 658800 528.09 -77.8419 166.352 -100.766 668.773 36.1234 166.157 16.3985 -1220.64 ENERGY: 658800 6395.1432 12296.7015 5014.5289 228.6713 -113270.2979 1077.4101 1.9120 0.0000 35145.6171 -53110.3137 307.9240 -88255.9308 -52923.4550 308.5778 -12532.2108 -380.7194 456424.1365 -10.8464 -7.9270 SMD 658900 -7.31772 -12.642 0.850165 0 0 -716.038 PRESSURE: 658900 -11615.4 36.6789 164.548 36.6789 -10909.4 86.3118 171.345 86.2395 -13560.8 GPRESSURE: 658900 462.904 -8.43266 197.544 40.4607 928.298 242.568 312.188 39.0765 -1113.83 PRESSAVG: 658900 545.568 -60.8429 171.016 -60.8429 646.667 -17.0397 178.016 -21.9779 -1185.75 GPRESSAVG: 658900 543.986 -67.5031 171.709 -51.0214 648.192 -31.7857 188.576 -19.5258 -1184.28 ENERGY: 658900 6294.4789 12345.2187 4961.9594 266.6600 -113480.4645 1138.4612 1.1850 0.0000 35406.1285 -53066.3729 310.2065 -88472.5014 -52876.5362 309.2738 -12028.5676 92.4563 456380.1140 2.1623 2.6312 SMD 659000 -7.34349 -12.7273 0.777359 0 0 -691.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 659000 -11268.4 -260.713 107.453 -260.713 -11252.1 -359.324 112.845 -363.725 -13103.8 GPRESSURE: 659000 848.456 -424.797 94.4065 -251.982 733.207 -295.15 44.7092 -237.94 -535.13 PRESSAVG: 659000 577.694 -147.701 180.71 -147.701 624.805 64.1448 185.021 61.771 -1256.72 GPRESSAVG: 659000 578.769 -156.327 175.91 -152.827 625.693 84.1433 172.047 48.0198 -1251.6 TIMING: 659000 CPU: 15039.2, 0.0228453/step Wall: 15039.2, 0.0228453/step, 33.8935 hours remaining, 176.097656 MB of memory 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 6359.6612 12439.8812 5004.3121 242.2474 -113208.0014 1131.7402 0.8757 0.0000 34986.4390 -53042.8445 306.5294 -88029.2836 -52862.5720 308.3303 -11874.7820 348.8443 456326.4596 -18.0730 -15.7121 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 -7.23234 -12.694 0.595369 0 0 -628.218 PRESSURE: 659100 -11729.7 62.4261 182.522 62.4261 -11595.9 276.805 181.267 269.636 -13420.1 GPRESSURE: 659100 495.656 61.6802 238.566 126.205 361.961 127.464 207.938 82.0948 -1259.53 PRESSAVG: 659100 584.247 -36.9387 158.027 -36.9387 555.028 42.5734 159.542 34.3223 -1148.32 GPRESSAVG: 659100 587.202 -30.7067 161.126 -40.1139 550.228 37.9228 156.448 43.4164 -1157.47 ENERGY: 659100 6449.7425 12391.7188 5045.8844 253.3459 -113630.5395 1313.2376 1.1514 0.0000 35215.2903 -52960.1686 308.5345 -88175.4589 -52778.3062 308.9893 -12248.6006 -133.9705 455897.6367 -3.0165 -6.6785 SMD 659200 -7.34469 -12.8681 0.721918 0 0 -672.528 PRESSURE: 659200 -11390.9 -461.016 231.993 -461.016 -11325.4 -136.338 234.927 -140.064 -13385.3 GPRESSURE: 659200 808.138 -298.18 -9.5708 -160.097 954.275 135.019 125.352 -52.2945 -1091.82 PRESSAVG: 659200 579.321 -90.8209 271.056 -90.8209 660.845 -30.2954 270.942 -34.6536 -1223.56 GPRESSAVG: 659200 565.746 -85.3948 263.915 -83.4749 666.597 -38.4981 281.641 -40.2674 -1214.64 ENERGY: 659200 6461.8823 12315.6044 5028.9718 253.3660 -113755.2549 1420.6557 0.6422 0.0000 35236.4992 -53037.6332 308.7203 -88274.1325 -52858.6749 309.5544 -12033.8937 223.5309 455949.9394 5.5348 5.8999 SMD 659300 -7.16878 -12.908 0.500111 0 0 -595.821 PRESSURE: 659300 -11434.1 -149.59 1.04245 -149.59 -12032.3 81.0193 1.51291 77.488 -12834.2 GPRESSURE: 659300 632.854 -103.179 -140.23 -158.529 352.047 29.292 -193.59 128.983 -1105.1 PRESSAVG: 659300 559.887 -89.0511 53.4025 -89.0511 651.031 62.414 55.2764 61.0615 -1239.1 GPRESSAVG: 659300 562.284 -89.8947 51.0179 -96.4844 652.303 78.7201 53.1072 49.7542 -1239.96 ENERGY: 659300 6331.7322 12374.3094 5000.0495 240.4158 -113532.4221 1192.8757 0.6315 0.0000 35416.7126 -52975.6954 310.2992 -88392.4080 -52785.9806 309.2177 -12100.2145 -40.0659 456199.0044 -9.3930 -8.4568 SMD 659400 -7.19092 -12.757 0.377583 0 0 -553.603 PRESSURE: 659400 -11641.9 -22.3228 -403.699 -22.3228 -11625.4 135.414 -407.71 131.277 -12849.5 GPRESSURE: 659400 442.742 -104.157 -249.68 29.279 326.542 23.9793 -88.8295 -43.8786 -1198.97 PRESSAVG: 659400 555.88 -100.469 -27.2447 -100.469 610.322 59.0541 -28.1208 53.7281 -1129.42 GPRESSAVG: 659400 560.855 -98.7678 -22.9669 -106.988 613.179 43.7727 -22.9076 67.1264 -1138.81 ENERGY: 659400 6385.1454 12309.7523 5046.3389 243.1414 -113454.0293 1207.3400 0.8505 0.0000 35328.6285 -52932.8323 309.5275 -88261.4608 -52751.0423 309.9209 -12038.9510 -143.2272 455706.4366 12.2595 11.7402 SMD 659500 -7.29282 -12.4805 0.179571 0 0 -485.162 PRESSURE: 659500 -11793 51.8193 -284.685 51.8193 -11728.6 58.3693 -283.565 46.6795 -12948.5 GPRESSURE: 659500 712.784 -45.074 60.1654 -68.5499 708.013 149.838 -111.809 16.166 -880.654 PRESSAVG: 659500 596.522 -109.889 -5.68524 -109.889 577.781 -15.9057 -4.90571 -24.5075 -1076.54 GPRESSAVG: 659500 604.036 -114.196 -1.86557 -104.967 578.421 -5.14346 -2.3326 -26.8581 -1067.79 ENERGY: 659500 6324.1234 12280.4117 5052.9113 249.7360 -113515.1291 1336.5298 0.9739 0.0000 35263.9325 -53006.5105 308.9606 -88270.4431 -52822.8842 310.2494 -12156.7129 180.0476 454872.4096 32.5881 38.2236 SMD 659600 -7.45444 -12.4416 0.0551285 0 0 -442.278 PRESSURE: 659600 -12283.8 -351.74 -250.445 -351.74 -12093.6 238.973 -240.025 227.053 -13455.6 GPRESSURE: 659600 389.149 -166.242 -167.517 -161.359 470.707 101.186 -163.873 18.9166 -1229.58 PRESSAVG: 659600 551.241 -59.4132 -41.6265 -59.4132 546.6 99.5966 -35.4555 88.4302 -1095.42 GPRESSAVG: 659600 548.064 -64.7748 -26.7266 -51.6328 546.154 87.3976 -51.2533 80.7926 -1092.39 ENERGY: 659600 6358.6299 12217.7786 5056.3092 248.5853 -113484.6350 1320.8081 1.5137 0.0000 35205.3560 -53075.6543 308.4474 -88281.0103 -52889.0698 309.4395 -12610.9889 -123.2422 455129.8472 0.8077 0.6084 SMD 659700 -7.12333 -12.6416 0.062217 0 0 -445.088 PRESSURE: 659700 -11711.9 -272.622 -148.877 -272.622 -11054.1 198.446 -146.543 195.199 -12711 GPRESSURE: 659700 725.744 -3.03211 112.768 -153.668 1209.16 146.4 -43.3909 133.737 -671.961 PRESSAVG: 659700 497.915 -197.479 -3.46746 -197.479 651.167 20.5391 3.63915 12.3869 -1178.65 GPRESSAVG: 659700 490.662 -191.306 -13.1322 -194.32 640.593 21.6179 5.26726 20.9427 -1183.61 ENERGY: 659700 6354.1081 12208.0813 5004.9832 238.3761 -113438.6365 1184.1464 0.6768 0.0000 35417.9862 -53030.2784 310.3104 -88448.2645 -52842.7594 309.3103 -11825.6688 420.9825 454685.2466 -9.8558 -17.4532 SMD 659800 -7.36888 -12.7933 0.19826 0 0 -492.696 PRESSURE: 659800 -11668.6 -90.8471 81.8488 -90.8471 -11512.6 140.211 93.2709 138.325 -13040.3 GPRESSURE: 659800 560.027 -92.2309 -32.447 -28.1223 642.31 58.5001 197.88 109.794 -992.818 PRESSAVG: 659800 527.206 -171.694 44.3211 -171.694 690.608 144.956 49.6113 144.689 -1180.81 GPRESSAVG: 659800 530.673 -182.014 33.6972 -163.032 692.888 148.873 55.2354 141.304 -1171.26 ENERGY: 659800 6392.8960 12354.0937 4935.0258 253.8878 -113515.1567 1134.3584 0.8480 0.0000 35278.0444 -53166.0025 309.0843 -88444.0470 -52979.2571 309.2993 -12073.8096 69.8397 454907.0908 12.3331 17.4325 SMD 659900 -6.99844 -12.768 0.413949 0 0 -567.973 PRESSURE: 659900 -11992.2 -554.948 -147.977 -554.948 -11229.1 -216.505 -138.203 -228.974 -12615.3 GPRESSURE: 659900 570.098 -392.397 -79.999 -516.551 893.972 -206.836 -286.249 -136.033 -520.084 PRESSAVG: 659900 400.053 -204.02 139.46 -204.02 696.965 7.49458 150.601 -0.917697 -1183.44 GPRESSAVG: 659900 405.193 -196.356 151.551 -221.803 703.245 7.08401 144.83 -7.17985 -1191.08 ENERGY: 659900 6404.1200 12187.1348 5001.8972 247.2126 -113408.0807 1253.4222 1.7068 0.0000 35113.7912 -53198.7958 307.6452 -88312.5870 -53020.3256 308.8164 -11945.5446 314.6620 454896.0849 -28.8061 -27.5482 SMDTITLE: TS CURRENT_POSITION FORCE SMD 660000 -7.18615 -13.1202 0.400818 0 0 -563.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 660000 -12633.6 -61.8705 8.04329 -61.8705 -12184.7 41.5196 12.2913 18.8626 -13668.6 GPRESSURE: 660000 28.174 -231.246 -37.897 -87.3493 279.868 -179.856 71.541 -201.556 -1528.81 PRESSAVG: 660000 416.077 -203.992 29.7981 -203.992 643.061 -35.249 38.3947 -54.2767 -1023.74 GPRESSAVG: 660000 415.075 -202.652 16.9245 -201.229 639.431 -31.034 44.6732 -49.1449 -1024.91 TIMING: 660000 CPU: 15061.9, 0.0227682/step Wall: 15061.9, 0.0227682/step, 33.7728 hours remaining, 176.097656 MB of memory 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 6401.4667 12283.5920 5051.2270 236.7803 -113467.6761 1033.1136 3.2769 0.0000 35333.0747 -53125.1448 309.5664 -88458.2195 -52940.4594 308.9652 -12828.9249 -406.9237 455153.5442 11.8008 9.8652 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 -7.29279 -12.8144 -0.051538 0 0 -406.96 PRESSURE: 660100 -12080.9 -303.812 -54.1501 -303.812 -11953.7 -23.5052 -51.1732 -52.7957 -12650.7 GPRESSURE: 660100 189.039 -409.691 182.918 -242.69 481.452 121.724 134.877 88.2905 -744.62 PRESSAVG: 660100 494.561 -115.287 151.126 -115.287 671.364 12.425 153.313 -11.3646 -1111.9 GPRESSAVG: 660100 487.273 -121.58 149.866 -120.883 676.418 2.23327 151.311 -3.10441 -1112.24 ENERGY: 660100 6461.3500 12130.5652 5013.8600 262.1467 -113432.6491 1187.4688 3.1194 0.0000 35289.6260 -53084.5130 309.1858 -88374.1390 -52900.2151 309.4727 -12228.4526 -24.7098 454723.9908 18.0097 17.1510 SMD 660200 -6.84961 -12.6561 0.616126 0 0 -639.251 PRESSURE: 660200 -12076.5 -486.264 38.9187 -486.264 -11746.2 362.122 52.526 337.336 -13127.2 GPRESSURE: 660200 159.633 -378.817 71.9749 -332.894 643.474 222.588 49.974 158.94 -959.228 PRESSAVG: 660200 428.838 -180.162 98.9024 -180.162 590.97 -49.9463 109.969 -79.5141 -1044.39 GPRESSAVG: 660200 426.382 -172.783 96.8235 -167.479 588.669 -44.0499 117.775 -78.9843 -1040.28 ENERGY: 660200 6360.7150 12125.7435 5025.0459 237.9160 -113440.7875 1218.0763 3.2799 0.0000 35348.2859 -53121.7250 309.6997 -88470.0110 -52935.2317 309.3186 -12316.6410 -52.0404 454903.6931 -8.1943 -8.4092 LDB: ============= START OF LOAD BALANCING ============== 15075.2 LDB: ============== END OF LOAD BALANCING =============== 15075.2 SMD 660300 -7.0997 -12.8624 0.279924 0 0 -522.803 PRESSURE: 660300 -11585.4 -181.202 275.985 -181.202 -12028.4 153.15 284.78 127.651 -13335.3 GPRESSURE: 660300 691.969 -185.387 93.7799 -173.38 343.723 146.113 311.515 156.532 -1166.73 PRESSAVG: 660300 451.966 -180.844 156.517 -180.844 652.326 -45.2858 167.036 -73.026 -1095.35 GPRESSAVG: 660300 458.658 -185.037 161.766 -185.137 645.192 -47.3098 156.846 -67.5893 -1104.58 ENERGY: 660300 6442.8683 12350.7764 5015.5109 257.3888 -113460.8036 1136.8094 2.5920 0.0000 35054.0708 -53200.7871 307.1220 -88254.8579 -53020.4693 308.7596 -12316.3607 -43.6786 455259.1765 2.9803 -0.2443 LDB: ============= START OF LOAD BALANCING ============== 15077.5 LDB: TIME 15077.5 LOAD: AVG 1.56124 MAX 1.60094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28251 LDB: TIME 15077.5 LOAD: AVG 1.56124 MAX 1.60094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28251 LDB: ============== END OF LOAD BALANCING =============== 15077.5 SMD 660400 -6.98629 -12.7772 0.532771 0 0 -610.988 PRESSURE: 660400 -11286.1 -194.966 187.177 -194.966 -10930.1 -37.7625 200.926 -61.9182 -12824.3 GPRESSURE: 660400 952.972 -255.999 211.669 -18.8442 1313.79 -30.3001 366.764 -177.684 -715.196 PRESSAVG: 660400 452.775 -127.483 34.0521 -127.483 616.622 59.3155 46.8148 30.8438 -1133.96 GPRESSAVG: 660400 446.704 -131.108 35.797 -126.637 616.609 50.3235 54.8424 24.4886 -1130.54 ENERGY: 660400 6328.3105 12255.0974 4994.6900 235.9089 -113581.2082 1463.6988 3.4845 0.0000 35108.4991 -53191.5188 307.5988 -88300.0180 -53006.4452 308.2574 -11680.1610 517.1874 455427.8764 -21.5199 -22.4078 SMD 660500 -7.20998 -12.4031 0.375784 0 0 -556.799 PRESSURE: 660500 -12573.7 -260.605 218.023 -260.605 -11910.9 40.3014 231.513 20.4438 -13768.9 GPRESSURE: 660500 -264.065 -117.795 85.1956 -147.363 38.839 -19.9041 290.58 -67.9431 -1378.9 PRESSAVG: 660500 557.909 -149.998 71.5722 -149.998 710.159 113.096 83.8169 93.0025 -1277.29 GPRESSAVG: 660500 562.658 -144.031 74.3005 -149.01 710.57 117.783 61.445 98.4575 -1265.99 ENERGY: 660500 6390.1321 12282.3444 5027.5360 260.0647 -113514.8454 1239.5425 3.1655 0.0000 35171.8777 -53140.1825 308.1541 -88312.0602 -52950.9000 308.6973 -12751.1895 -534.7090 455392.8547 -3.0746 2.4122 SMD 660600 -7.22249 -12.3881 0.496301 0 0 -599.014 PRESSURE: 660600 -12076.5 -406.849 409.285 -406.849 -11239.8 -225.374 422.921 -235.346 -13550.6 GPRESSURE: 660600 598.388 -227.801 387.174 -212.252 907.428 -164.282 380.773 -70.9765 -1028.65 PRESSAVG: 660600 538.05 -184.269 67.5296 -184.269 668.108 83.2068 79.2746 65.8416 -1276.66 GPRESSAVG: 660600 542.68 -178.217 64.2392 -173.766 673.242 88.1682 95.8994 57.5525 -1278.18 ENERGY: 660600 6372.4311 12177.3340 5080.0690 263.5055 -113482.4071 1272.4497 2.6111 0.0000 35110.0066 -53204.0001 307.6120 -88314.0067 -53022.8563 309.0277 -12288.9488 159.0545 455239.6069 -23.5012 -20.7538 SMD 660700 -7.01592 -12.6481 0.402398 0 0 -566.74 PRESSURE: 660700 -11600.9 -262.521 102.856 -262.521 -11094.1 100.967 116.76 101.296 -13690.6 GPRESSURE: 660700 687.85 -159.772 81.8527 -141.38 827.292 -20.1913 98.7029 17.3614 -1407.64 PRESSAVG: 660700 586.904 -150.601 63.3456 -150.601 758.178 -24.3088 77.7471 -31.0617 -1255.79 GPRESSAVG: 660700 586.325 -159.291 63.8892 -168.712 751.248 -21.7426 78.709 -36.4917 -1258.44 ENERGY: 660700 6342.0318 12260.0898 5081.8035 244.4189 -113712.0763 1381.2714 2.3219 0.0000 35223.0758 -53177.0632 308.6027 -88400.1390 -52995.4981 308.8196 -12128.5422 35.8332 455182.3364 29.7635 26.3784 SMD 660800 -7.01349 -12.6998 0.652598 0 0 -654.005 PRESSURE: 660800 -11718.6 -144.917 -413.151 -144.917 -11338.3 154.493 -403.279 158.134 -13244.9 GPRESSURE: 660800 688.294 -67.8961 -366.606 32.4522 1044.18 78.7169 -112.877 102.653 -1057.79 PRESSAVG: 660800 619.352 -86.3922 58.8073 -86.3922 700.411 211.337 68.9302 216.667 -1378.44 GPRESSAVG: 660800 623.76 -96.7033 55.5596 -84.704 708.874 216.029 65.8972 226.204 -1383.51 ENERGY: 660800 6431.2365 12074.8760 4964.8851 261.6856 -113437.5247 1254.2657 1.4080 0.0000 35223.6154 -53225.5523 308.6074 -88449.1678 -53042.6043 308.9993 -12100.6265 224.8948 454593.6924 -19.5593 -16.9603 SMD 660900 -7.12928 -12.5256 0.656756 0 0 -655.797 PRESSURE: 660900 -12376 -192.821 -213.2 -192.821 -11437.7 -148.127 -197.967 -156.632 -13661.4 GPRESSURE: 660900 45.4897 40.9002 215.021 -253.6 735.676 -34.2893 101.585 72.062 -1660.95 PRESSAVG: 660900 616.739 -160.8 -63.7487 -160.8 726.548 164.756 -51.9872 160.201 -1245.02 GPRESSAVG: 660900 609.085 -144.132 -54.9666 -159.919 721.335 154.93 -46.2826 162.057 -1242.32 ENERGY: 660900 6376.0627 12160.0652 5022.5723 248.7515 -113246.5500 1092.6219 2.7585 0.0000 35192.8862 -53150.8317 308.3382 -88343.7180 -52967.2051 308.0682 -12491.6799 -293.2605 455900.5666 32.7539 29.3662 SMD 661000 -6.82818 -12.8117 0.540335 0 0 -615.7 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 661000 -11856.1 91.9179 -353.477 91.9179 -11513.2 111.337 -333.104 102.404 -14056.5 GPRESSURE: 661000 563.659 128.56 -201.918 12.3997 654.718 269.891 -117.764 86.7934 -1637.92 PRESSAVG: 661000 587.981 -38.9855 -38.3454 -38.9855 730.288 100.446 -23.0796 92.1748 -1364.94 GPRESSAVG: 661000 589.392 -36.0736 -42.7584 -40.0186 724.06 99.1887 -17.2161 90.7511 -1368.92 TIMING: 661000 CPU: 15084.8, 0.0228635/step Wall: 15084.8, 0.0228635/step, 33.9078 hours remaining, 176.097656 MB of memory 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 6331.0867 12152.5380 5075.9621 248.6609 -113440.6414 1159.9410 1.9533 0.0000 35403.9698 -53066.5296 310.1876 -88470.4994 -52878.8013 309.4348 -12475.2815 -139.8469 455953.8925 -15.5561 -18.4879 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 -7.11546 -12.7117 0.606162 0 0 -638.916 PRESSURE: 661100 -11361.9 -351.038 124.067 -351.038 -11100.6 386.56 137.064 378.077 -13666.9 GPRESSURE: 661100 624.032 -246.766 192.726 -333.37 970.541 375.577 -88.5885 207.735 -1313.44 PRESSAVG: 661100 660.456 -103.776 -49.6023 -103.776 677.361 117.101 -35.376 108.492 -1249.05 GPRESSAVG: 661100 663.627 -110.462 -54.5053 -102.032 686.024 118.792 -45.8906 93.1015 -1251.72 ENERGY: 661100 6402.7136 12263.6648 5054.1493 246.1722 -113369.4639 1114.2669 2.9842 0.0000 35151.4885 -53134.0245 307.9755 -88285.5129 -52949.4394 309.8895 -12043.1344 93.7106 455881.2744 29.5899 32.6450 SMD 661200 -7.03631 -12.7891 0.830821 0 0 -717.309 PRESSURE: 661200 -10901.3 -305.925 -4.24715 -305.925 -11103.1 159.019 10.4507 155.139 -13558.8 GPRESSURE: 661200 881.573 -285.935 239.427 -132.158 863.505 108.237 52.3413 93.8001 -1279.6 PRESSAVG: 661200 539.182 -265.856 -1.12359 -265.856 695.177 117.252 10.4813 111.517 -1249.96 GPRESSAVG: 661200 535.537 -269.612 2.79245 -259.724 697.876 126.465 7.9822 114.87 -1240.31 ENERGY: 661200 6374.0110 12276.0675 5025.5700 250.7781 -113573.8178 1236.2300 2.6352 0.0000 35214.3686 -53194.1573 308.5264 -88408.5259 -53004.2604 308.7382 -11854.4126 155.1604 455283.2200 -5.1989 -2.2978 SMD 661300 -7.17484 -12.9191 0.90086 0 0 -741.987 PRESSURE: 661300 -11555.6 -326.243 -15.6416 -326.243 -12142.4 218.467 -7.12696 216.888 -13698.2 GPRESSURE: 661300 562.596 -195.061 112.195 -185.098 341.895 204.209 133.532 -90.9203 -1464.46 PRESSAVG: 661300 741.281 -213.597 71.6829 -213.597 574.948 205.442 85.7772 199.167 -1348.96 GPRESSAVG: 661300 748.06 -201.763 68.4058 -218.958 575.68 182.324 86.7744 204.571 -1351.14 ENERGY: 661300 6346.0086 12249.0756 4996.2426 237.7830 -113700.6618 1298.4569 1.6509 0.0000 35319.7644 -53251.6798 309.4498 -88571.4442 -53063.4184 308.6880 -12465.4278 -186.6567 455324.8855 -10.9094 -9.1337 SMD 661400 -6.97889 -12.8226 0.441819 0 0 -582.866 PRESSURE: 661400 -12237.9 90.0376 38.1755 90.0376 -11499.8 -62.523 50.382 -77.6452 -13647.8 GPRESSURE: 661400 -93.5067 19.4958 -28.4539 -80.0636 569.729 -91.5754 202.466 7.55065 -1489.88 PRESSAVG: 661400 593.018 -209.977 -50.0483 -209.977 680.152 121.57 -38.5323 109.688 -1229.57 GPRESSAVG: 661400 588.975 -218.758 -59.4525 -215.209 679.403 128.108 -24.096 109.185 -1226.53 ENERGY: 661400 6395.2256 12287.4893 5032.4652 254.3575 -113188.8107 981.8912 2.8020 0.0000 34980.1164 -53254.4635 306.4740 -88234.5799 -53069.6163 308.5887 -12461.8611 -337.8859 455687.3729 14.5346 13.9506 SMD 661500 -6.77612 -12.6512 0.689642 0 0 -669.306 PRESSURE: 661500 -11563.6 -13.531 136.586 -13.531 -11562.8 175.843 150.201 153.405 -14039.6 GPRESSURE: 661500 343.619 18.1502 154.578 -121.824 444.137 41.6473 190.841 -41.4809 -1773.11 PRESSAVG: 661500 641.237 -244.076 76.618 -244.076 650.49 27.8769 90.7564 10.9439 -1246.04 GPRESSAVG: 661500 641.227 -237.005 81.5018 -251.953 644.692 34.4493 77.5395 12.8044 -1247.9 ENERGY: 661500 6434.8538 12118.7035 4991.0848 254.0793 -113295.2321 1202.3096 4.0219 0.0000 34976.3668 -53313.8123 306.4412 -88290.1791 -53133.1028 307.6220 -12388.6600 -328.4524 456129.6314 15.2297 12.6737 SMD 661600 -6.99766 -12.9137 0.112778 0 0 -469.254 PRESSURE: 661600 -11450.3 -48.4398 -192.278 -48.4398 -11517.2 51.2781 -183.313 46.381 -14153.9 GPRESSURE: 661600 760.759 -288.667 -170.012 -92.61 740.765 -217.653 118.946 -141.406 -1402.08 PRESSAVG: 661600 534.497 -71.8665 30.0319 -71.8665 676.693 35.474 38.4511 22.5181 -1221.85 GPRESSAVG: 661600 530.37 -67.6122 34.6407 -57.4248 686.032 33.8287 38.4383 20.3301 -1225.47 ENERGY: 661600 6365.0846 12287.5931 5043.7155 239.1100 -113405.6685 1151.2424 3.1203 0.0000 35024.9845 -53290.8181 306.8671 -88315.8027 -53104.9478 307.4174 -12373.8198 33.1462 455131.8258 -3.5528 -3.0214 SMD 661700 -6.94508 -12.6627 0.471824 0 0 -594.332 PRESSURE: 661700 -11596.2 -179.067 -166.398 -179.067 -11606.3 565.825 -156.191 565.016 -13876.6 GPRESSURE: 661700 591.357 -114.723 -87.8782 -304.594 517.497 350.879 -114.731 264.487 -1344.6 PRESSAVG: 661700 556.451 -38.4917 124.214 -38.4917 675.356 -7.14934 129.586 -9.67547 -1284.38 GPRESSAVG: 661700 556.67 -42.3388 123.973 -36.2367 665.84 -2.70984 134.374 -5.9241 -1280.73 ENERGY: 661700 6293.8217 12244.8174 5061.9295 237.6417 -113249.2695 1160.9148 3.9372 0.0000 35064.1387 -53182.0683 307.2102 -88246.2070 -52994.5884 307.7591 -12359.7260 -78.5815 455647.1561 -17.5257 -19.4059 SMD 661800 -7.09553 -12.8067 0.350769 0 0 -552.625 PRESSURE: 661800 -11894.3 103.422 92.9512 103.422 -11678.3 142.958 102.453 142.768 -13472.9 GPRESSURE: 661800 327.051 320.671 38.1393 142.546 681.572 148.695 42.9354 16.3358 -1378.03 PRESSAVG: 661800 621.305 9.79917 42.7968 9.79917 722.553 186.208 55.9024 184.214 -1251.4 GPRESSAVG: 661800 614.672 2.6186 54.6117 6.61054 727.053 188.544 51.3675 177.329 -1258.28 ENERGY: 661800 6434.5122 12176.4210 5079.7222 252.0042 -113618.9097 1389.8443 2.1851 0.0000 35143.6273 -53140.5934 307.9066 -88284.2207 -52957.7844 308.7410 -12348.4985 -123.1353 454895.2747 30.8189 27.8158 SMD 661900 -7.34975 -12.5005 0.548194 0 0 -621.557 PRESSURE: 661900 -11212.8 -227.929 332.808 -227.929 -11250.9 -28.7364 340.782 -32.0216 -13078.1 GPRESSURE: 661900 1107.51 -276.312 303.344 -163.539 907.287 -162.177 299.321 -201.362 -938.803 PRESSAVG: 661900 642.336 -69.5672 146.252 -69.5672 690.43 83.297 152.494 85.6558 -1293.4 GPRESSAVG: 661900 645.003 -71.8068 129.206 -59.6028 694.051 74.8245 151.083 92.6285 -1293.26 ENERGY: 661900 6363.7002 12232.3065 5004.1367 244.8731 -113649.5907 1388.1028 1.7216 0.0000 35263.3247 -53151.4251 308.9553 -88414.7498 -52965.0060 308.7937 -11847.2601 358.6650 454603.8162 13.1221 15.2633 SMD 662000 -7.42077 -12.5664 0.537789 0 0 -618.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 662000 -11209.1 -268.733 -43.7865 -268.733 -10639.5 -6.80455 -41.7438 -8.41562 -12476 GPRESSURE: 662000 668.677 -330.547 -29.486 -143.851 1156.58 74.0182 -68.9342 121.595 -573.163 PRESSAVG: 662000 438.383 1.40261 128.349 1.40261 607.221 168.065 133.983 166.632 -1133.21 GPRESSAVG: 662000 437.369 0.521119 138.829 -18.35 599.222 169.447 128.284 182.39 -1128.31 TIMING: 662000 CPU: 15107.6, 0.0227781/step Wall: 15107.6, 0.0227781/step, 33.7748 hours remaining, 176.097656 MB of memory 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 6279.7811 12263.5590 5064.6761 254.5798 -113716.5757 1401.5106 1.7127 0.0000 35250.7873 -53199.9690 308.8455 -88450.7563 -53022.5840 308.1737 -11441.5299 417.3654 454886.4134 -29.2030 -30.5730 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 -7.18849 -12.349 0.560713 0 0 -626.601 PRESSURE: 662100 -11537.3 59.6693 342.716 59.6693 -11668.6 109.952 349.347 97.6606 -12775.5 GPRESSURE: 662100 416.669 98.8767 173.742 -95.5652 585.947 111.777 138.015 226.114 -902.787 PRESSAVG: 662100 576.406 -15.5946 68.2784 -15.5946 661.488 131.171 73.9037 119.533 -1127.81 GPRESSAVG: 662100 579.496 -11.537 63.1039 -16.6822 672.479 133.429 82.7737 108.096 -1129.01 ENERGY: 662100 6361.4174 12105.8356 5078.6009 259.1416 -113494.6521 1271.1338 2.3116 0.0000 35172.6016 -53243.6096 308.1605 -88416.2113 -53057.2775 308.4457 -11993.8023 33.2763 455721.9923 36.6931 40.9894 SMD 662200 -7.04524 -12.5 0.291203 0 0 -533.322 PRESSURE: 662200 -12294.2 -248.904 -124.287 -248.904 -11831.9 446.59 -122.005 435.869 -13229.8 GPRESSURE: 662200 331.626 -236.883 -93.8986 -57.0078 346.147 209.93 -177.719 329.619 -1395.2 PRESSAVG: 662200 591.674 -39.7045 97.7411 -39.7045 613.62 92.9519 100.452 84.0963 -1288.24 GPRESSAVG: 662200 596.115 -32.5273 97.4678 -30.1946 604.851 95.5438 102.879 75.4894 -1284.75 ENERGY: 662200 6390.8048 12234.2668 5079.7840 241.6182 -113598.8889 1352.9067 3.3180 0.0000 35060.2436 -53235.9467 307.1760 -88296.1904 -53054.3626 308.6681 -12451.9610 -239.1406 455751.0135 -27.6473 -27.9293 SMD 662300 -7.05391 -12.2709 0.459771 0 0 -592.229 PRESSURE: 662300 -12025.2 77.1251 134.368 77.1251 -11783.8 290.513 135.149 287.41 -13389.4 GPRESSURE: 662300 534.413 58.1531 179.626 -125.275 332.749 293.555 10.8992 216.098 -1468.96 PRESSAVG: 662300 656.42 -57.0474 39.8201 -57.0474 519.747 151.935 40.8101 145.234 -1171.45 GPRESSAVG: 662300 650.329 -67.2683 52.2474 -53.7902 529.315 155.249 34.9668 160.969 -1174.04 ENERGY: 662300 6340.6466 12186.9045 5010.2758 239.3477 -113470.9235 1142.8719 3.1607 0.0000 35323.6127 -53224.1037 309.4835 -88547.7164 -53041.3673 309.5556 -12399.4535 -200.5990 456172.0861 1.5732 1.8672 SMD 662400 -6.62869 -12.386 0.533395 0 0 -618.153 PRESSURE: 662400 -11827.5 96.7309 -48.4298 96.7309 -11512.5 234.982 -42.859 229.821 -13371.7 GPRESSURE: 662400 710.56 75.0501 74.3323 150.307 655.216 246.267 130.242 266.228 -1234.54 PRESSAVG: 662400 563.738 -18.6621 24.9557 -18.6621 640.322 109.552 27.3439 106.395 -1180.25 GPRESSAVG: 662400 566.797 -10.5054 22.0462 -33.4423 634.572 99.7885 25.5106 83.0212 -1184.09 ENERGY: 662400 6310.6914 12257.7195 5048.6390 233.3784 -113645.6925 1387.1553 3.9258 0.0000 35163.6816 -53240.5016 308.0823 -88404.1832 -53058.4687 308.6442 -12237.2339 43.7467 455624.5888 7.9358 5.7612 SMD 662500 -6.92803 -12.543 0.809277 0 0 -714.341 PRESSURE: 662500 -11699.6 -315.078 -19.9193 -315.078 -11508 -152.777 -16.8351 -170.728 -13644.4 GPRESSURE: 662500 673.161 2.27968 194.844 -186.845 863.138 -160.369 -90.3365 -121.686 -1246.67 PRESSAVG: 662500 586.817 -84.6925 31.9893 -84.6925 537.927 208.868 37.6733 193.672 -1252.57 GPRESSAVG: 662500 586.862 -80.2916 28.8238 -66.8971 544.191 216.455 35.8706 194.988 -1243.33 ENERGY: 662500 6385.4739 12177.6100 5011.9789 260.8939 -113682.5159 1413.2338 5.3273 0.0000 35132.1042 -53295.8940 307.8056 -88427.9982 -53109.9926 308.1562 -12284.0146 96.5441 456117.5222 -42.6069 -37.4271 SMD 662600 -6.72351 -12.5601 0.681467 0 0 -670.287 PRESSURE: 662600 -11943.1 -265.769 179.157 -265.769 -11421.4 455.189 189.28 430.271 -13737 GPRESSURE: 662600 461.953 27.2018 114.181 -211.521 887.356 200.266 179.127 215.424 -1477.19 PRESSAVG: 662600 528.867 -129.972 90.1667 -129.972 627.246 113.003 94.0774 91.7334 -1080.25 GPRESSAVG: 662600 526.81 -133.833 79.3252 -132.7 622.419 102.75 95.9089 100.978 -1082.2 ENERGY: 662600 6361.6961 12210.7715 5020.1869 247.7453 -113528.5418 1172.0405 4.1977 0.0000 35295.2588 -53216.6449 309.2351 -88511.9037 -53028.5421 308.9289 -12367.1455 -42.6256 456021.6006 25.2869 22.3434 SMD 662700 -7.11606 -12.3379 0.272521 0 0 -528.569 PRESSURE: 662700 -11634.2 128.115 36.2645 128.115 -11600.8 46.7663 45.8592 20.84 -13584.6 GPRESSURE: 662700 781.146 3.95528 -59.3531 -90.2287 676.009 -108.007 -84.9362 1.76479 -1175.48 PRESSAVG: 662700 633.537 -155.776 19.7229 -155.776 650.011 89.2012 28.4535 63.5424 -1305.96 GPRESSAVG: 662700 627.946 -161.587 22.1814 -152.941 645.934 84.4699 31.7463 66.4716 -1311.9 ENERGY: 662700 6299.5560 12326.8027 5029.3439 256.3371 -113729.6916 1488.5049 3.0592 0.0000 35095.9816 -53230.1062 307.4892 -88326.0878 -53040.9485 308.5515 -12273.2104 93.8906 455273.1246 -7.4710 -12.6721 SMD 662800 -7.51113 -12.0031 0.19352 0 0 -501.472 PRESSURE: 662800 -10884.1 -144.715 234.615 -144.715 -11569.4 191.634 241.815 164.835 -13239.1 GPRESSURE: 662800 1117.17 -264.738 170.974 -205.917 911.264 43.6388 247.398 97.9885 -921.941 PRESSAVG: 662800 644.605 -82.4072 71.3625 -82.4072 631.958 49.8625 80.0157 25.0039 -1290.54 GPRESSAVG: 662800 650.164 -72.5689 72.6744 -91.0329 638.825 62.172 91.6898 22.2353 -1288.94 ENERGY: 662800 6427.9570 12330.0757 4968.5209 252.8514 -113717.7056 1499.5898 3.1456 0.0000 35064.8131 -53170.7521 307.2161 -88235.5652 -52985.8429 309.0633 -11897.5170 368.8297 455507.5673 -4.6604 0.0160 SMD 662900 -7.26249 -12.2282 0.236719 0 0 -516.826 PRESSURE: 662900 -11520.2 -299.725 -22.5685 -299.725 -12270.7 369.144 -15.4283 344.835 -13456.7 GPRESSURE: 662900 409.199 -150.345 -177.604 -231.527 304.141 212.002 0.88602 8.26672 -1132.41 PRESSAVG: 662900 621.197 -83.4064 206.427 -83.4064 509.367 21.7056 214.983 -3.10203 -1129.41 GPRESSAVG: 662900 622.742 -80.6931 203.499 -77.4156 507.057 19.6047 201.521 -10.1977 -1128.16 ENERGY: 662900 6406.9629 12256.3724 5085.9922 243.5020 -113460.6742 1251.9844 2.4708 0.0000 35027.4939 -53185.8956 306.8891 -88213.3896 -53000.5885 308.4818 -12415.8686 -139.6887 456563.7105 0.3846 0.5457 SMD 663000 -7.07715 -12.4201 0.347134 0 0 -555.531 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 663000 -11338.2 -478.664 185.064 -478.664 -12082.4 315.95 196.043 281.251 -13188.7 GPRESSURE: 663000 545.683 -394.35 179.265 -418.388 329.454 300.329 328.367 157.545 -1258.71 PRESSAVG: 663000 646.779 -83.9867 126.545 -83.9867 653.887 63.4682 134.732 35.4944 -1278.29 GPRESSAVG: 663000 641.558 -84.7924 128.931 -74.9634 648.993 65.7726 142.257 33.1536 -1273.65 TIMING: 663000 CPU: 15130.3, 0.0227188/step Wall: 15130.3, 0.0227188/step, 33.6807 hours remaining, 176.097656 MB of memory 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 6377.6978 12273.7943 5038.9279 251.6194 -113642.6096 1355.0452 4.8710 0.0000 35160.2758 -53180.3781 308.0525 -88340.6540 -52993.0175 308.1172 -12203.1072 -127.8562 454860.2985 7.4586 5.6333 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 -7.05665 -12.4944 0.123466 0 0 -478.177 PRESSURE: 663100 -11638.1 -192.687 -72.359 -192.687 -11806 9.10305 -60.1412 -26.2453 -13380.8 GPRESSURE: 663100 399.507 -210.57 103.403 -49.5546 555.059 -111.007 181.292 -1.33582 -1509.4 PRESSAVG: 663100 506.605 -29.8241 79.1315 -29.8241 763.359 8.70869 88.2899 -24.6759 -1251.25 GPRESSAVG: 663100 516.386 -33.9782 83.7546 -34.512 775.206 5.77868 87.7666 -16.3515 -1265.32 ENERGY: 663100 6381.0307 12259.0094 5042.0726 248.2633 -113274.0476 1068.7169 5.4034 0.0000 35098.9059 -53170.6453 307.5148 -88269.5512 -52983.3755 308.4766 -12274.9829 -184.9440 455572.8817 6.2385 8.7564 SMD 663200 -7.02929 -12.4454 0.295233 0 0 -538.196 PRESSURE: 663200 -11304 -160.963 375.792 -160.963 -11161.3 -21.4748 391.878 -42.4056 -13551.3 GPRESSURE: 663200 905.656 -263.043 289.265 -166.312 897.784 -260.604 508.134 -15.2821 -1160.91 PRESSAVG: 663200 594.355 -126.218 46.439 -126.218 647.656 35.4318 60.3711 8.35268 -1340.19 GPRESSAVG: 663200 592.228 -122.014 48.2981 -131.701 643.753 34.7561 56.3976 4.55939 -1330.23 ENERGY: 663200 6305.5426 12239.2536 5046.1521 238.3363 -113442.8267 1299.6139 4.3808 0.0000 35137.2691 -53172.2783 307.8509 -88309.5474 -52988.6432 309.2921 -12005.5625 214.1761 456215.7941 -32.7255 -31.4160 SMD 663300 -6.85336 -12.1753 0.294147 0 0 -538.166 PRESSURE: 663300 -11800.1 215.423 464.574 215.423 -12172 -35.6449 478.975 -42.9751 -13460.2 GPRESSURE: 663300 454.971 85.1386 229.671 114.486 199.956 147.105 503.119 204.834 -1377.52 PRESSAVG: 663300 622.625 -116.794 163.719 -116.794 697.004 57.028 177.719 43.1496 -1291.63 GPRESSAVG: 663300 627.963 -121.71 163.867 -125.023 688.308 62.9317 167.841 51.8749 -1281.47 ENERGY: 663300 6389.9185 12316.5110 5033.9693 224.3097 -113451.2797 1153.9306 2.8705 0.0000 35130.8644 -53198.9056 307.7948 -88329.7701 -53017.2839 307.9652 -12477.4275 -240.8639 456432.6422 9.3334 11.5998 SMD 663400 -7.32143 -12.1453 0.0560447 0 0 -455.798 PRESSURE: 663400 -11956.1 -134.503 12.5046 -134.503 -11965.4 -38.5801 34.9197 -53.8652 -13573.9 GPRESSURE: 663400 563.297 46.6333 154.213 66.9422 537.432 153.525 219.958 152.138 -1235.25 PRESSAVG: 663400 648.747 -115.915 90.8443 -115.915 562.329 70.4647 110.046 57.7089 -1224.5 GPRESSAVG: 663400 640.746 -107.321 83.9736 -111.05 567.553 74.5497 111.36 51.3378 -1232.43 ENERGY: 663400 6447.2234 12170.2870 5055.2656 252.9426 -113494.8634 1255.9580 5.3327 0.0000 35128.1815 -53179.6726 307.7713 -88307.8540 -52997.4055 308.2084 -12498.4711 -44.8417 456128.8517 -4.4753 -8.0440 SMD 663500 -6.94341 -12.0309 0.507085 0 0 -612.834 PRESSURE: 663500 -11903.3 -39.6459 305.004 -39.6459 -11521.5 186.187 329.428 152.351 -14321.5 GPRESSURE: 663500 446.172 -138.547 209.897 -63.3068 480.261 85.6312 368.52 117.482 -1736.04 PRESSAVG: 663500 580.609 -65.8873 128.219 -65.8873 736.751 47.7332 150.485 22.5849 -1224.87 GPRESSAVG: 663500 582.504 -82.5573 132.431 -60.7418 733.256 36.9353 161.195 23.9352 -1229.1 ENERGY: 663500 6436.1896 12353.8619 4988.6095 251.0861 -113615.4761 1170.0208 8.5531 0.0000 35193.2713 -53213.8838 308.3416 -88407.1551 -53032.2189 309.0987 -12582.1041 -269.8704 455508.3694 30.8307 28.8871 SMD 663600 -6.77747 -12.6335 0.25505 0 0 -525.626 PRESSURE: 663600 -11088.7 -260.066 -81.9522 -260.066 -11068.5 -49.7655 -68.6976 -80.1237 -13190.2 GPRESSURE: 663600 846.608 -355.816 -0.711861 -319.535 869.524 2.943 20.5891 -121.897 -842.135 PRESSAVG: 663600 675.402 -206.114 31.9516 -206.114 622.24 103.552 53.0107 68.6176 -1276.72 GPRESSAVG: 663600 668.919 -194.222 37.9774 -207.385 622.464 108.526 51.0369 67.6818 -1275.62 ENERGY: 663600 6281.5350 12255.7751 4984.0595 248.3014 -113285.0294 1082.0952 5.1431 0.0000 35119.7809 -53308.3393 307.6977 -88428.1202 -53124.0097 307.8149 -11782.4488 291.3324 455735.1502 6.9736 5.2530 SMD 663700 -6.82135 -12.6154 0.751319 0 0 -698.375 PRESSURE: 663700 -10822.5 -108.868 68.7536 -108.868 -10853 124.008 84.2761 95.0905 -12901 GPRESSURE: 663700 1154.2 -298.988 259.193 -324.011 1183.6 73.5092 251.928 124.12 -724.387 PRESSAVG: 663700 581.015 -180.058 44.7091 -180.058 529.365 27.7302 58.5918 -2.62311 -1226.06 GPRESSAVG: 663700 582.165 -188.335 44.5699 -173.022 534.068 29.2213 56.4745 -1.77113 -1227.69 ENERGY: 663700 6286.2270 12248.5193 5011.5007 237.5537 -113561.3941 1332.8082 5.5878 0.0000 35190.7034 -53248.4940 308.3191 -88439.1974 -53057.7869 308.1505 -11525.5074 537.8040 455088.8892 -38.5595 -37.1538 SMD 663800 -6.92138 -12.8303 0.532785 0 0 -622.805 PRESSURE: 663800 -11453.8 -180.802 -67.4089 -180.802 -12141.9 346.083 -55.2929 328.609 -13372.3 GPRESSURE: 663800 524.158 -187.735 91.8684 -288.166 117.597 275.228 83.8833 244.757 -1418.95 PRESSAVG: 663800 612.266 -110.229 106.01 -110.229 566.718 165.613 123.1 141.188 -1153.06 GPRESSAVG: 663800 616.832 -93.3545 97.3741 -122.351 572.761 158.93 117.072 136.783 -1151.63 ENERGY: 663800 6399.5084 12203.9917 4968.7789 250.1846 -113304.0792 1198.7196 3.7305 0.0000 35048.8267 -53230.3388 307.0760 -88279.1655 -53049.5387 307.5779 -12322.6786 -259.0662 456146.6464 8.6411 12.6551 SMD 663900 -6.71598 -12.7002 0.765797 0 0 -704.099 PRESSURE: 663900 -12120.1 -297.669 189.149 -297.669 -11656.9 131.072 200.044 113.053 -12847.7 GPRESSURE: 663900 182.317 -47.3559 144.416 -217.723 417.814 124.322 302.814 -27.8025 -900.52 PRESSAVG: 663900 712.387 -97.892 142.316 -97.892 521.282 153.722 151.49 136.126 -1152.86 GPRESSAVG: 663900 704.807 -98.9634 149.209 -90.675 518.481 145.439 157.668 146.474 -1149.73 ENERGY: 663900 6338.6761 12241.8578 4987.4349 237.3986 -113391.6643 1216.5428 2.7645 0.0000 35076.0844 -53290.9052 307.3148 -88366.9896 -53104.7673 307.6647 -12208.2396 -100.1293 456743.8993 26.9369 24.5187 SMD 664000 -6.98716 -12.5879 0.523501 0 0 -620.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 664000 -11354.9 -159.198 581.374 -159.198 -11406.7 12.5238 595.557 -6.68099 -13713.1 GPRESSURE: 664000 862.928 80.9958 385.058 157.485 865.517 237.454 465.976 32.8634 -1262.75 PRESSAVG: 664000 687.83 -129.628 87.2292 -129.628 512.644 186.64 100.748 167.54 -1237.15 GPRESSAVG: 664000 696.704 -138.642 80.3036 -128.332 514.862 200.934 99.6743 153.275 -1240.01 TIMING: 664000 CPU: 15153.1, 0.022776/step Wall: 15153.1, 0.022776/step, 33.7591 hours remaining, 176.097656 MB of memory 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 6310.7690 12252.6623 4994.8625 239.2767 -113458.4459 1363.9040 4.1412 0.0000 35108.0539 -53184.7765 307.5949 -88292.8304 -53004.3060 307.9690 -12158.2279 155.2331 455793.9537 -12.2264 -9.4825 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 -7.33257 -12.3304 0.491268 0 0 -609.424 PRESSURE: 664100 -11829.6 -154.375 647.337 -154.375 -11747.5 60.0211 653.261 44.8316 -13974 GPRESSURE: 664100 306.687 -70.1629 328.273 -14.5291 429.327 3.2322 170.925 18.1112 -1653.69 PRESSAVG: 664100 669.825 -109.556 205.186 -109.556 739.918 105.16 214.772 90.2568 -1332.05 GPRESSAVG: 664100 667.163 -116.937 212.03 -118.878 733.26 99.5067 218.194 97.7817 -1324.24 ENERGY: 664100 6302.8254 12229.1153 5016.3099 235.8811 -112989.5272 1009.1204 2.3070 0.0000 34985.3313 -53208.6366 306.5197 -88193.9679 -53027.6687 307.6095 -12517.0320 -305.8929 457265.7021 25.8983 25.3949 SMD 664200 -7.26694 -12.5804 0.22932 0 0 -518.772 PRESSURE: 664200 -11530.4 60.3717 571.943 60.3717 -11768 -35.355 588.03 -52.7286 -13852.1 GPRESSURE: 664200 904.805 12.7355 362.814 -28.3705 820.954 -187.384 475.493 113.829 -1482.52 PRESSAVG: 664200 616.189 12.2632 320.428 12.2632 715.282 20.1719 330.749 2.21192 -1387.02 GPRESSAVG: 664200 609.218 10.1615 319.06 16.7924 713.449 19.1413 334.466 -3.5479 -1389.11 ENERGY: 664200 6325.0464 12232.5009 4952.8502 249.7894 -113658.5795 1321.4528 3.4209 0.0000 35327.3674 -53246.1513 309.5164 -88573.5187 -53049.7118 308.5657 -12383.5162 81.0800 456416.3647 -18.5161 -22.1485 LDB: ============= START OF LOAD BALANCING ============== 15166.3 LDB: ============== END OF LOAD BALANCING =============== 15166.3 SMD 664300 -7.31436 -12.7959 0.602735 0 0 -648.842 PRESSURE: 664300 -11538.3 279.579 301.016 279.579 -11227.9 -54.9833 313.571 -55.7846 -14076.6 GPRESSURE: 664300 758.075 33.051 308.651 232.249 917.078 -173.319 320.921 -136.969 -1649.97 PRESSAVG: 664300 765.095 -112.15 204.498 -112.15 680.424 -4.98704 218.237 -13.4482 -1387.92 GPRESSAVG: 664300 767.967 -111.78 193.809 -108.798 684.326 -1.7823 224.243 -8.91182 -1398.61 ENERGY: 664300 6376.3972 12230.7354 5029.2975 234.2905 -113316.9288 1277.9393 2.4164 0.0000 34831.1332 -53334.7193 305.1687 -88165.8525 -53149.1439 307.5235 -12280.9363 8.3928 455459.9187 19.2010 17.8959 LDB: ============= START OF LOAD BALANCING ============== 15168.6 LDB: TIME 15168.6 LOAD: AVG 1.56492 MAX 1.60781 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28611 LDB: TIME 15168.6 LOAD: AVG 1.56492 MAX 1.60781 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28611 LDB: ============== END OF LOAD BALANCING =============== 15168.6 SMD 664400 -6.80781 -12.5254 0.461902 0 0 -600.265 PRESSURE: 664400 -11938.9 262.14 178.876 262.14 -11143.6 243.187 184.428 240.9 -13340.8 GPRESSURE: 664400 2.9149 45.5795 219.507 13.6709 1048.18 143.708 159.635 320.12 -1257.94 PRESSAVG: 664400 590.013 -44.4891 256.768 -44.4891 658.718 -78.9942 264.657 -83.7686 -1157.38 GPRESSAVG: 664400 600.507 -46.7361 264.368 -51.2893 653.886 -71.6389 256.212 -83.7783 -1150.73 ENERGY: 664400 6364.1782 12211.6449 5072.4001 253.4181 -113630.6158 1281.9230 1.8998 0.0000 35245.2482 -53199.9035 308.7969 -88445.1517 -53006.0118 308.2651 -12141.0750 -68.9511 455367.3632 30.4505 34.5542 SMD 664500 -6.87201 -12.537 0.34074 0 0 -558.521 PRESSURE: 664500 -11273.6 -311.31 -286.203 -311.31 -11670.9 201.541 -281.133 198.047 -13595.5 GPRESSURE: 664500 865.87 -229.505 -57.4803 -225.634 668.244 30.7137 -217.412 217.604 -1196.64 PRESSAVG: 664500 485.068 -39.5924 148.8 -39.5924 693.432 10.5724 154.942 9.89531 -1184.68 GPRESSAVG: 664500 483.929 -35.5323 152.347 -34.6634 697.292 0.816471 156.362 3.53053 -1186.45 ENERGY: 664500 6409.6983 12165.3501 5002.9478 241.4965 -113589.1766 1266.0404 1.7641 0.0000 35368.7184 -53133.1610 309.8787 -88501.8794 -52954.6490 310.1668 -12180.0161 112.4904 456364.8474 -2.0606 -1.7439 SMD 664600 -7.13531 -12.5403 0.416854 0 0 -585.31 PRESSURE: 664600 -12440.6 -91.5862 149.972 -91.5862 -11788.6 -161.541 152.031 -160.93 -13781.4 GPRESSURE: 664600 86.1176 -38.8821 332.616 16.3261 488.362 6.92288 150.384 -180.029 -1520.56 PRESSAVG: 664600 499.412 -16.3473 130.019 -16.3473 671.493 8.24446 134.921 5.57979 -1225.24 GPRESSAVG: 664600 495.795 -5.48981 133.644 -23.1144 668.59 11.8874 122.617 13.296 -1220.8 ENERGY: 664600 6393.7818 12188.2504 5028.8771 248.0461 -113587.8489 1316.0688 1.5608 0.0000 35282.3558 -53128.9080 309.1221 -88411.2638 -52939.4387 309.0600 -12670.2132 -315.3606 456615.9062 -18.1109 -18.8058 SMD 664700 -6.54389 -12.5474 0.459389 0 0 -600.434 PRESSURE: 664700 -10858.3 -208.505 118.142 -208.505 -11543.9 38.0186 123.151 44.816 -13000.8 GPRESSURE: 664700 891.707 -155.569 247.878 -92.9089 768.914 -2.44145 58.6469 35.2195 -1101.46 PRESSAVG: 664700 584.569 -103.018 114.569 -103.018 673.21 61.2777 116.096 67.8287 -1264.12 GPRESSAVG: 664700 576.901 -113.272 103.287 -94.7298 684.396 64.5326 115.805 68.1999 -1273.73 ENERGY: 664700 6354.8484 12241.5527 5007.2251 244.9638 -113458.0772 1358.7153 1.0228 0.0000 35092.2918 -53157.4573 307.4568 -88249.7491 -52968.0650 308.5653 -11800.9837 186.3876 456286.1793 -2.1139 -4.1450 SMD 664800 -6.75815 -12.7816 0.48519 0 0 -609.744 PRESSURE: 664800 -11088.2 -232.012 -303.71 -232.012 -11572.3 337.926 -287.729 352.048 -13729.9 GPRESSURE: 664800 685.781 -133.205 -165.408 -95.2934 901.584 155.674 -93.307 64.3143 -1693 PRESSAVG: 664800 651.262 13.6259 16.7932 13.6259 694.336 98.629 26.1275 108.659 -1219.38 GPRESSAVG: 664800 656.54 6.62968 14.88 12.9972 687.386 101.875 39.4147 101.227 -1211.27 ENERGY: 664800 6338.7225 12238.7257 4932.1669 255.3535 -113405.7290 1331.5087 1.6634 0.0000 35141.6752 -53165.9132 307.8895 -88307.5884 -52980.9936 308.4572 -12130.1605 -35.2107 456395.1075 42.0741 44.2189 SMD 664900 -6.62753 -12.661 0.521711 0 0 -622.779 PRESSURE: 664900 -11485.5 63.9672 -56.933 63.9672 -11796.4 -105.959 -42.3256 -105.811 -13550.1 GPRESSURE: 664900 659.586 30.944 -101.833 77.9446 841.043 -76.6606 -172.919 -149.945 -963.623 PRESSAVG: 664900 638.69 -155.842 -34.2743 -155.842 594.679 108.06 -19.7529 115.419 -1234.76 GPRESSAVG: 664900 639.854 -141.173 -31.48 -152.511 597.463 100.018 -29.3009 115.565 -1227.17 ENERGY: 664900 6391.9562 12254.2550 4977.3837 263.3626 -113187.5644 1139.7515 0.9585 0.0000 34967.1383 -53192.7584 306.3603 -88159.8967 -53012.5854 307.5969 -12277.3480 179.0018 457079.0114 -0.4625 3.3833 SMD 665000 -6.73927 -12.6106 0.713841 0 0 -689.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 665000 -11103.7 287.796 141.771 287.796 -11925 418.823 150.843 429.394 -13330.9 GPRESSURE: 665000 749.414 54.8598 31.882 85.726 352.363 248.325 87.7967 432.045 -998.916 PRESSAVG: 665000 603.367 -9.91954 105.746 -9.91954 572.081 82.5318 116.687 86.9354 -1163.19 GPRESSAVG: 665000 606.276 -16.0286 97.0159 -29.8886 567.877 82.8456 133.467 91.561 -1175.85 TIMING: 665000 CPU: 15175.9, 0.0228485/step Wall: 15175.9, 0.0228485/step, 33.8602 hours remaining, 176.097656 MB of memory 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 6438.4679 12303.4474 4976.1806 245.2816 -113483.5821 1544.5006 1.4004 0.0000 34853.0202 -53121.2836 305.3605 -87974.3037 -52942.7482 308.1630 -12119.8559 34.2871 456313.8974 4.0854 -0.5661 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 -6.77804 -12.5692 0.883988 0 0 -749.327 PRESSURE: 665100 -11875.1 -243.451 177.781 -243.451 -11875.2 231.055 184.445 234.457 -13575.1 GPRESSURE: 665100 444.583 -43.217 246.729 -183.213 363.252 85.7017 119.583 223.933 -1245.22 PRESSAVG: 665100 588.53 1.39117 33.2946 1.39117 572.552 144.358 43.1634 150.447 -1191.59 GPRESSAVG: 665100 580.734 2.58596 38.9995 11.9885 569.34 147.589 38.5716 150.496 -1189.27 ENERGY: 665100 6358.3715 12343.6996 5014.4638 250.9566 -113321.0673 1184.3376 3.7628 0.0000 35063.5647 -53101.9107 307.2051 -88165.4754 -52921.4641 308.5941 -12441.7775 -145.7939 456383.8520 -10.1679 -13.0652 SMD 665200 -6.6034 -12.6499 0.91617 0 0 -760.854 PRESSURE: 665200 -11741.5 20.9778 -207.045 20.9778 -12018.5 -59.6496 -200.767 -60.7965 -13483.3 GPRESSURE: 665200 740.229 -130.416 -231.332 221.141 327.302 103.698 -27.0809 136.558 -1189.99 PRESSAVG: 665200 527.406 -79.0535 101.915 -79.0535 553.723 115.049 106.393 111.862 -1076.41 GPRESSAVG: 665200 537.568 -81.4854 113.538 -71.0992 557.74 120.167 97.9264 112.898 -1072.91 ENERGY: 665200 6416.3834 12245.3114 5016.7395 242.9566 -113391.2529 1226.1560 2.2272 0.0000 35179.5536 -53061.9251 308.2214 -88241.4788 -52867.8965 309.1471 -12414.4332 -40.8197 455056.3583 1.5716 7.4676 SMD 665300 -6.53094 -12.7045 0.838598 0 0 -734.254 PRESSURE: 665300 -11458.8 90.6765 58.6956 90.6765 -11510.7 117.898 70.0433 124.166 -13552.5 GPRESSURE: 665300 546.784 -1.33382 211.51 132.726 589.708 88.5608 110.105 1.47203 -1101.36 PRESSAVG: 665300 663.587 -44.0843 34.6605 -44.0843 619.281 90.2569 41.7672 96.0706 -1264.59 GPRESSAVG: 665300 653.175 -46.7112 40.1932 -39.1615 617.888 92.5535 40.1789 88.4014 -1275.43 ENERGY: 665300 6345.7094 12217.7059 4998.3668 251.5322 -113029.1478 1129.0762 1.8535 0.0000 35056.8553 -53028.0483 307.1464 -88084.9037 -52846.6561 308.1391 -12174.0225 11.7101 456421.2859 6.0915 -1.4572 SMD 665400 -6.68948 -12.4562 0.719353 0 0 -693.176 PRESSURE: 665400 -11478.6 -427.735 145.886 -427.735 -11659.4 167.208 146.275 180.24 -13555.7 GPRESSURE: 665400 618.895 -237.563 168.636 -284.12 429.285 -43.9948 36.8114 -17.3117 -1602.14 PRESSAVG: 665400 615.769 -164.015 91.4461 -164.015 589.244 135.21 95.0751 147.408 -1079.97 GPRESSAVG: 665400 620.019 -157.705 75.666 -170.453 588.701 135.557 100.034 156.02 -1083.64 ENERGY: 665400 6331.4723 12201.8892 5016.9225 230.5994 -113064.6216 1138.6671 2.9104 0.0000 35148.2985 -52993.8622 307.9475 -88142.1606 -52809.4133 307.7634 -12231.2402 -184.6542 456870.1196 41.6817 41.6934 SMD 665500 -6.57655 -12.6871 0.458272 0 0 -602.825 PRESSURE: 665500 -11423.4 -401.691 -82.1559 -401.691 -11742.4 -0.426679 -76.4514 -8.90675 -12852.9 GPRESSURE: 665500 685.341 -74.8534 -45.7386 -121.578 487.061 -194.589 -37.0948 121.056 -1186.87 PRESSAVG: 665500 559.142 -153.14 -32.5703 -153.14 632.472 79.2053 -32.4811 83.4843 -1133.08 GPRESSAVG: 665500 565.161 -157.966 -31.7889 -158.622 631.347 73.1985 -27.5081 94.1396 -1126.68 ENERGY: 665500 6346.0516 12176.8149 5083.6337 257.1630 -113403.8347 1332.7741 1.6907 0.0000 35214.0043 -52991.7022 308.5232 -88205.7065 -52799.6582 308.5752 -12006.2143 -4.8225 457011.9421 19.5112 23.2759 SMD 665600 -6.78566 -12.6896 0.689313 0 0 -683.435 PRESSURE: 665600 -11152.2 -212.895 107.179 -212.895 -11296.2 137.347 116.285 128.443 -13363.3 GPRESSURE: 665600 840.502 -114.095 227.577 -32.1007 711.459 207.489 142.493 126.136 -1263.18 PRESSAVG: 665600 531.061 -158.27 6.13965 -158.27 678.685 13.8446 16.2441 2.55708 -1152.66 GPRESSAVG: 665600 524.515 -151.603 10.9005 -156.806 673.421 9.85237 8.0776 1.3448 -1147.13 ENERGY: 665600 6364.6107 12309.4772 5023.0167 264.3170 -113287.8211 1296.5904 3.0960 0.0000 35083.9347 -52942.7784 307.3836 -88026.7130 -52763.3792 308.8519 -11937.2214 96.2607 456257.0496 19.0281 16.9346 SMD 665700 -6.83005 -12.9253 0.528895 0 0 -628.054 PRESSURE: 665700 -11603.3 -282.935 60.0274 -282.935 -11592.2 59.0401 69.7091 45.9317 -13540.2 GPRESSURE: 665700 715.427 -131.282 21.5806 -233.985 499.18 75.0729 122.644 185.492 -1324.61 PRESSAVG: 665700 467.287 -142.138 -27.4655 -142.138 646.436 28.1619 -16.8405 16.3307 -1071.6 GPRESSAVG: 665700 465.989 -147.177 -28.6516 -136.992 664.8 33.6517 -19.227 2.39877 -1073.74 ENERGY: 665700 6452.7723 12228.0174 5039.3603 244.1633 -113502.9191 1328.8408 2.4097 0.0000 35217.5304 -52989.8249 308.5541 -88207.3553 -52805.1452 308.4878 -12245.2193 -36.6692 456737.0467 14.0417 19.0163 SMD 665800 -6.93263 -13.0237 0.385278 0 0 -578.509 PRESSURE: 665800 -11581.5 -343.026 234.842 -343.026 -11638.8 -67.5939 251.679 -83.5457 -13694.7 GPRESSURE: 665800 479.332 -47.4626 -14.9805 -163 165.551 -77.2505 130.92 -180.039 -1724.44 PRESSAVG: 665800 586.222 -222.279 57.3254 -222.279 693.379 38.7851 69.9414 24.5245 -1155.06 GPRESSAVG: 665800 584.638 -225.9 53.2408 -230.091 681.398 37.2604 74.0051 37.6865 -1155.81 ENERGY: 665800 6356.4233 12218.7341 5014.6993 263.6161 -113220.4039 1049.3552 3.5202 0.0000 35301.6634 -53012.3925 309.2912 -88314.0559 -52826.1810 308.6133 -12305.0007 -359.8526 457860.1724 41.5134 36.7429 SMD 665900 -6.80404 -12.9817 1.07078 0 0 -816.995 PRESSURE: 665900 -10993.8 -327.111 299.73 -327.111 -10644.3 288.691 321.022 280.617 -13219.9 GPRESSURE: 665900 1200.46 -169.872 174.622 -254.119 1308.08 202.047 98.1758 139.027 -905.689 PRESSAVG: 665900 483.999 -118.406 146.113 -118.406 700.14 70.9578 166.785 61.2947 -1171.93 GPRESSAVG: 665900 485.48 -114.043 153.393 -117.974 699.868 78.4613 160 51.0489 -1171.55 ENERGY: 665900 6361.8875 12318.6748 4967.0862 258.6140 -113550.8374 1444.3160 4.4502 0.0000 35284.0154 -52911.7933 309.1366 -88195.8087 -52730.9963 309.4251 -11619.3311 534.2843 456589.2783 4.0710 4.6004 SMD 666000 -6.82431 -12.8797 0.909289 0 0 -761.243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 666000 -11543.6 -552.877 205.149 -552.877 -11483.9 -93.5837 216.221 -94.7843 -13478.8 GPRESSURE: 666000 759.487 -313.594 118.807 -382.518 545.971 -78.2697 299.365 -165.422 -1114.68 PRESSAVG: 666000 447.32 -165.966 134.093 -165.966 665.812 40.8931 147.59 37.203 -1118.52 GPRESSAVG: 666000 459.231 -169.053 131.427 -173.403 659.802 34.6871 151.716 38.5519 -1117.76 TIMING: 666000 CPU: 15198.7, 0.0227975/step Wall: 15198.7, 0.0227975/step, 33.7783 hours remaining, 176.097656 MB of memory 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 6376.0575 12414.9053 4976.4691 235.8251 -113445.7412 1246.2615 3.6843 0.0000 35255.2224 -52937.3159 308.8843 -88192.5383 -52748.7146 309.3027 -12168.7558 63.5918 457506.7939 -1.7965 0.4226 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 -7.00822 -12.5928 0.624552 0 0 -662.674 PRESSURE: 666100 -11934.6 -362.146 -68.6036 -362.146 -11661.3 108.92 -65.691 108.288 -13237.2 GPRESSURE: 666100 408.379 -90.8985 -44.6566 -134.103 405.931 96.5338 -120.256 112.502 -1165.32 PRESSAVG: 666100 437.169 -171.413 128.579 -171.413 686.5 -1.52007 138.05 -2.55075 -1120.63 GPRESSAVG: 666100 432.401 -165.954 129.697 -155.661 694.505 7.32054 139.465 -6.19762 -1124.07 ENERGY: 666100 6424.9900 12292.0555 4999.8525 252.9059 -113374.9062 1210.5574 3.0157 0.0000 35158.2231 -53033.3059 308.0345 -88191.5291 -52850.3318 308.8413 -12277.6800 -117.0023 456838.5792 1.0146 0.9468 SMD 666200 -6.63461 -12.6633 0.785792 0 0 -719.036 PRESSURE: 666200 -11548.7 83.3383 -316.682 83.3383 -11328.2 243.214 -313.429 240.104 -13104.4 GPRESSURE: 666200 819.147 145.814 -89.2449 181.018 1083.64 83.1045 -256.938 -117.44 -1049.06 PRESSAVG: 666200 467.061 -80.3394 -55.1108 -80.3394 681.122 88.8965 -52.8194 88.4269 -1082.45 GPRESSAVG: 666200 449.85 -87.8967 -53.3308 -82.5653 684.888 79.1012 -50.8956 91.9192 -1084.67 ENERGY: 666200 6353.4449 12184.5657 5004.8652 239.4815 -113487.3355 1257.5258 1.7247 0.0000 35311.7208 -53134.0069 309.3793 -88445.7276 -52946.6096 309.1863 -11993.7513 284.5761 455896.1682 21.9101 16.6882 SMD 666300 -7.01595 -12.6091 0.640591 0 0 -668.941 PRESSURE: 666300 -12126.5 -141.332 -68.8857 -141.332 -11739 260.205 -62.6726 248.412 -13120.3 GPRESSURE: 666300 156.614 20.1112 8.78231 -286.816 466.968 37.911 -81.4706 49.7248 -1226.96 PRESSAVG: 666300 346.862 -55.0734 23.5728 -55.0734 688.873 95.0926 27.5746 85.2944 -1141.85 GPRESSAVG: 666300 357.1 -52.0968 23.7541 -54.599 685.438 96.4244 34.093 76.3887 -1142.63 ENERGY: 666300 6416.6445 12286.7002 4999.4575 251.5229 -113217.1301 1141.2289 1.9497 0.0000 35137.2767 -52982.3497 307.8510 -88119.6264 -52797.1921 309.5490 -12328.5964 -201.1276 457185.1518 -35.3711 -33.3649 SMD 666400 -6.69415 -12.0872 0.792859 0 0 -722.185 PRESSURE: 666400 -11964.6 47.3701 568.511 47.3701 -11002.3 657.096 575.771 638.774 -12916.2 GPRESSURE: 666400 296.626 -54.2716 342.9 4.87936 929.489 394.162 323.454 364.769 -1142.28 PRESSAVG: 666400 463.171 -50.4405 184.415 -50.4405 709.466 111.741 190.506 94.3221 -1067.27 GPRESSAVG: 666400 458.826 -51.0978 178.174 -61.3624 708.694 103.375 173.648 105.726 -1061.37 ENERGY: 666400 6394.1528 12199.6877 5058.4177 262.6221 -113407.0491 1177.0226 4.7660 0.0000 35433.1052 -52877.2752 310.4428 -88310.3804 -52689.8490 309.4255 -11961.0354 27.9442 455704.1679 35.1223 35.3828 SMD 666500 -6.3419 -12.7098 0.324135 0 0 -559.7 PRESSURE: 666500 -11866.3 -346.923 574.115 -346.923 -11177.9 36.4279 595.978 15.18 -12913.3 GPRESSURE: 666500 601.253 -85.7493 315.818 -168.15 895.714 -27.1738 310.055 -8.14301 -991.262 PRESSAVG: 666500 380.952 -44.2804 76.6941 -44.2804 727.624 29.8834 84.4828 16.5037 -1152.99 GPRESSAVG: 666500 388.711 -42.0707 80.1369 -41.9146 730.624 40.0927 83.302 15.6465 -1157.67 ENERGY: 666500 6388.4205 12426.1098 4953.3040 246.4688 -113443.8105 1222.2996 3.7444 0.0000 35262.1488 -52941.3145 308.9450 -88203.4633 -52758.9798 310.6687 -11985.8179 168.5681 455988.7242 -14.8034 -12.7776 SMD 666600 -6.65869 -12.6716 0.617518 0 0 -661.967 PRESSURE: 666600 -11807 -39.6043 253.887 -39.6043 -11733.5 342.496 272.017 333.174 -12964.6 GPRESSURE: 666600 428.425 -43.9078 140.809 105.425 130.979 246.53 -112.008 183.798 -1032.93 PRESSAVG: 666600 492.255 -120.47 190.11 -120.47 736.93 35.6062 211.098 20.1834 -1163.15 GPRESSAVG: 666600 494.406 -117.128 193.874 -118.715 733.014 38.8363 208.812 28.7904 -1160.68 ENERGY: 666600 6409.3492 12351.7282 5006.9979 243.6624 -113188.9247 1210.2404 4.1503 0.0000 35044.8805 -52917.9158 307.0414 -87962.7963 -52741.3539 309.2224 -12168.3733 -157.8408 456805.1899 22.0130 22.2475 SMD 666700 -6.41821 -12.5096 0.796988 0 0 -724.662 PRESSURE: 666700 -12062.3 284.165 228.195 284.165 -11247.2 10.945 238.795 5.24662 -13215.5 GPRESSURE: 666700 263.967 66.5664 185.883 -36.6077 717.767 -86.0386 -115.269 162.873 -1272.28 PRESSAVG: 666700 482.873 -19.6898 153.957 -19.6898 691.142 164.87 164.485 157.44 -1070.77 GPRESSAVG: 666700 480.905 -26.5982 150.786 -16.5805 694.566 152.532 166.746 148.578 -1068.19 ENERGY: 666700 6509.3498 12249.1699 4965.0899 261.1945 -113345.9747 1155.0513 4.7257 0.0000 35296.5850 -52904.8086 309.2467 -88201.3937 -52722.7233 308.9917 -12174.9969 -96.8476 455832.5096 34.4151 35.7601 SMD 666800 -6.6553 -12.7294 0.481379 0 0 -615.368 PRESSURE: 666800 -12944.3 -56.9555 -17.8591 -56.9555 -11632.4 -240.837 -9.37618 -247.442 -13543 GPRESSURE: 666800 -219.595 -244.687 49.8778 -151.612 697.024 -120.673 48.4981 -113.027 -1513.29 PRESSAVG: 666800 567.788 -124.385 50.3118 -124.385 641.315 47.1704 62.1435 42.2323 -1281.59 GPRESSAVG: 666800 568.781 -127.964 54.0573 -129.993 641.349 49.2089 79.4289 50.3608 -1277.27 ENERGY: 666800 6440.7315 12341.4396 5023.3563 249.9598 -113359.1303 1267.6728 2.2753 0.0000 35196.3962 -52837.2987 308.3689 -88033.6950 -52647.6760 309.0929 -12706.5708 -345.2857 456187.1611 -24.1605 -22.3814 SMD 666900 -6.72551 -12.5906 0.813656 0 0 -731.147 PRESSURE: 666900 -12037.5 121.254 -16.5026 121.254 -11915.1 310.584 -18.1605 299.431 -12807 GPRESSURE: 666900 351.518 -129.477 -187.598 39.2914 662.765 169.19 -27.0507 156.9 -678.265 PRESSAVG: 666900 411.8 -125.516 86.968 -125.516 541.758 92.647 92.7535 79.7388 -981.16 GPRESSAVG: 666900 399.108 -121.392 79.8519 -120.735 547.69 95.1061 77.2043 72.44 -982.568 ENERGY: 666900 6352.5308 12280.1185 5031.5715 263.5999 -113112.7153 1216.4017 2.4788 0.0000 35158.9998 -52807.0143 308.0413 -87966.0141 -52622.5600 309.6389 -12253.2220 112.0061 455456.1193 -9.2008 -11.9233 SMD 667000 -6.68767 -12.7732 0.445379 0 0 -603.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 667000 -11328 -148.21 -119.635 -148.21 -11802.5 431.703 -115.162 430.19 -13438.2 GPRESSURE: 667000 590.038 -244.441 -18.593 -100.45 537.602 439.165 -74.6665 305.343 -1434.38 PRESSAVG: 667000 465.605 -42.6874 13.9293 -42.6874 751.688 151.636 24.7557 142.492 -1119.91 GPRESSAVG: 667000 466.224 -30.762 16.5468 -41.5433 748.987 150.189 29.3257 144.812 -1126.94 TIMING: 667000 CPU: 15221.6, 0.0228428/step Wall: 15221.6, 0.0228428/step, 33.8391 hours remaining, 176.097656 MB of memory 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 6411.2681 12310.7883 5030.9230 252.2792 -113361.2345 1173.5675 1.5693 0.0000 35339.1331 -52841.7060 309.6195 -88180.8390 -52661.3895 309.6483 -12189.5686 -102.2470 456161.8023 32.4603 29.4252 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 -6.36083 -12.7038 0.547336 0 0 -639.323 PRESSURE: 667100 -11262.7 -81.52 43.5921 -81.52 -11792.9 -29.2085 54.9225 -34.4871 -13124.7 GPRESSURE: 667100 796.267 -228.129 -32.1341 -312.978 532.958 20.6264 130.38 -97.5771 -913.768 PRESSAVG: 667100 502.905 -96.3056 127.459 -96.3056 713.273 99.9921 134.411 101.253 -1312.42 GPRESSAVG: 667100 504.145 -107.664 123.711 -94.9193 707.543 110.773 130.466 102.254 -1305.96 ENERGY: 667100 6338.0537 12276.2339 4976.4849 252.2519 -113409.9036 1303.5036 2.1945 0.0000 35472.1100 -52789.0711 310.7846 -88261.1810 -52596.1492 310.4860 -12060.1011 138.4860 454939.5085 -32.0814 -31.4251 SMD 667200 -6.47585 -12.5464 0.385997 0 0 -583.622 PRESSURE: 667200 -11076.9 -64.4257 135.406 -64.4257 -11408.2 -73.3693 142.68 -81.7115 -13260.9 GPRESSURE: 667200 1018.32 -126.759 236.5 -18.462 648.192 -96.5804 299.414 -41.8759 -1142.74 PRESSAVG: 667200 677.997 -73.722 67.5996 -73.722 614.555 138.606 73.8215 132.523 -1223.42 GPRESSAVG: 667200 687.092 -66.3474 75.6851 -75.3401 616.511 130.48 81.5227 134.827 -1224.41 ENERGY: 667200 6350.1332 12320.1768 5027.2559 260.0617 -113264.8402 1205.1049 3.8475 0.0000 35322.1664 -52776.0938 309.4709 -88098.2602 -52587.9304 310.1255 -11915.3374 174.5887 454699.1667 23.0435 26.3992 SMD 667300 -6.49842 -12.6761 0.229532 0 0 -529.615 PRESSURE: 667300 -11146.4 -285.444 245.592 -285.444 -11119.5 136.313 251.945 121.306 -13835.9 GPRESSURE: 667300 918.083 -25.4612 30.7239 -22.7533 894.573 58.5357 240.282 58.5457 -1532.18 PRESSAVG: 667300 559.505 -66.215 140.47 -66.215 631.438 12.7514 148.599 0.413099 -1257.67 GPRESSAVG: 667300 559.855 -57.5005 135.792 -58.9966 630.522 9.90875 153.171 -0.737762 -1258.02 ENERGY: 667300 6390.4199 12215.7888 5026.8951 243.4013 -113275.7696 1147.4088 4.2567 0.0000 35512.8585 -52734.7405 311.1416 -88247.5990 -52544.3860 310.5458 -12033.9598 93.4912 454839.0877 -22.2413 -22.5481 SMD 667400 -6.7198 -12.6693 0.889562 0 0 -759.253 PRESSURE: 667400 -11764.8 -451.167 -173.375 -451.167 -11112.9 776.457 -174.804 775.785 -14279.9 GPRESSURE: 667400 554.399 -231.279 -125.966 -72.6184 796.888 527.536 -8.84696 540.695 -2045.6 PRESSAVG: 667400 651.246 -110.716 27.2068 -110.716 785.965 104.025 27.5869 95.6809 -1383.03 GPRESSAVG: 667400 645.139 -118.438 24.1907 -117.768 787.627 100.555 21.0729 97.2478 -1374.37 ENERGY: 667400 6315.0348 12187.0364 5017.1724 253.2470 -113137.9761 1049.1813 2.5096 0.0000 35600.6910 -52713.1036 311.9111 -88313.7946 -52522.5870 311.0558 -12385.8346 -231.4390 456002.3523 18.0593 19.4649 SMD 667500 -6.85306 -13.0097 0.51671 0 0 -630.074 PRESSURE: 667500 -11969.5 -596.017 -222.437 -596.017 -11468.1 563.123 -215.155 557.317 -13548.9 GPRESSURE: 667500 351.536 -173.054 95.1761 -221.079 652.908 252.624 -16.4279 155.082 -1369.74 PRESSAVG: 667500 560.685 -216.924 52.952 -216.924 711.306 173.223 52.9765 169.066 -1318.83 GPRESSAVG: 667500 569.463 -215.361 51.5475 -217.534 708.387 171.963 74.0758 163.183 -1323.66 ENERGY: 667500 6428.1750 12174.4961 5022.9018 249.8731 -113090.4455 1156.1209 4.2220 0.0000 35415.7377 -52638.9190 310.2907 -88054.6566 -52455.8497 310.8909 -12328.7919 -121.7641 455832.6011 -15.6135 -15.2714 SMD 667600 -7.08736 -12.6424 0.868376 0 0 -752.588 PRESSURE: 667600 -12149.2 -487.845 -44.5445 -487.845 -11827.6 339.879 -37.242 335.6 -13217.7 GPRESSURE: 667600 401.885 -277.772 245.506 -125.027 409.335 276.53 201.048 202.935 -1163.1 PRESSAVG: 667600 650.349 -196.602 122.666 -196.602 645.606 102.137 131.172 96.8214 -1302.96 GPRESSAVG: 667600 638.968 -199.912 124.197 -197.724 644.31 115.987 111.349 96.1788 -1305.05 ENERGY: 667600 6409.2805 12304.6882 4998.1880 249.7848 -113043.3391 967.0280 5.2418 0.0000 35375.9934 -52733.1343 309.9425 -88109.1277 -52546.4220 310.7368 -12398.1604 -117.2931 454887.1012 -2.3345 -7.2575 SMD 667700 -6.89716 -13.1326 0.565433 0 0 -647.695 PRESSURE: 667700 -11887.5 -492.127 264.034 -492.127 -11291.1 53.6399 269.913 38.9348 -13722.5 GPRESSURE: 667700 538.183 -430.199 309.092 -321.182 712.818 170.938 373.045 176.334 -1536.43 PRESSAVG: 667700 534.01 -206.204 74.8365 -206.204 650.954 86.2054 76.8848 78.7382 -1198.15 GPRESSAVG: 667700 544.028 -216.546 67.8537 -200.116 649.394 92.9536 78.5843 89.9532 -1202.48 ENERGY: 667700 6462.9773 12266.8953 5011.6875 252.1009 -113578.0441 1312.8472 3.2034 0.0000 35513.2271 -52755.1056 311.1448 -88268.3327 -52566.5522 311.0471 -12300.3860 -95.1441 454366.4096 -4.3969 -3.0209 SMD 667800 -7.05948 -12.9317 0.779808 0 0 -722.515 PRESSURE: 667800 -11498.7 -235.201 155.209 -235.201 -10887.6 -145.158 147.201 -150.008 -13020.6 GPRESSURE: 667800 775.148 -140.71 151.574 -126.862 945.566 -0.84092 254.693 120.004 -784.843 PRESSAVG: 667800 535.971 -172.839 121.273 -172.839 660.168 97.3783 121.299 86.657 -1219.33 GPRESSAVG: 667800 535.427 -159.014 131.809 -189.712 669.779 89.4633 114.016 92.3098 -1209.98 ENERGY: 667800 6399.9356 12284.1416 5020.0189 274.9768 -113237.5126 1370.0212 1.9267 0.0000 35090.3867 -52796.1052 307.4401 -87886.4918 -52619.5865 310.0342 -11802.3118 311.9570 454837.7310 -7.7292 -1.5915 SMD 667900 -7.16554 -12.8216 0.465913 0 0 -613.817 PRESSURE: 667900 -11846.5 -145.173 112.328 -145.173 -11484.6 83.6752 104.289 79.7009 -12992.5 GPRESSURE: 667900 734.277 58.5739 -58.1833 73.0868 675.565 110.964 80.4976 283.47 -1067.87 PRESSAVG: 667900 540.27 -107.935 133.939 -107.935 701.077 56.7055 124.736 53.7847 -1195.53 GPRESSAVG: 667900 539.121 -118.951 123.141 -86.3036 692.792 48.2285 124.483 42.9785 -1198.46 ENERGY: 667900 6385.1037 12361.4358 5001.0380 253.1653 -113493.4870 1301.4048 2.1257 0.0000 35380.9268 -52808.2869 309.9857 -88189.2137 -52617.2919 309.3693 -12107.8793 113.9910 454604.3132 15.2706 11.1516 SMD 668000 -6.90697 -12.5285 0.449751 0 0 -608.55 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 668000 -12264.7 -58.9607 422.844 -58.9607 -11629.2 -359.86 419.527 -361 -12945.2 GPRESSURE: 668000 582.43 -160.558 314.499 18.4847 742.331 -119.582 327.817 -233.844 -960.859 PRESSAVG: 668000 591.977 -6.08162 103.891 -6.08162 655.981 95.1637 98.0303 93.8112 -1264.3 GPRESSAVG: 668000 593.656 -1.16179 116.023 -11.646 669.766 115.712 96.1731 87.2194 -1271.86 TIMING: 668000 CPU: 15244.4, 0.0228352/step Wall: 15244.4, 0.0228352/step, 33.8215 hours remaining, 176.097656 MB of memory 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 6395.6817 12161.0855 5015.8542 239.6433 -113191.1767 1261.8592 2.3610 0.0000 35286.1336 -52828.5582 309.1552 -88114.6918 -52645.5318 310.7468 -12279.6948 121.3006 454782.6317 -5.4470 -2.8120 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 -6.84783 -12.6592 0.549947 0 0 -643.705 PRESSURE: 668100 -11461.9 181.528 175.659 181.528 -11476.6 -194.91 178.119 -195.181 -13159.2 GPRESSURE: 668100 908.82 106.795 6.96907 90.7289 915.39 26.1516 -44.5758 -46.8008 -823.15 PRESSAVG: 668100 444.089 4.6153 133.646 4.6153 674.112 122.259 134.387 121.483 -1186.64 GPRESSAVG: 668100 447.685 2.22858 139.273 3.02072 660.293 118.624 125.252 124.255 -1175.99 ENERGY: 668100 6453.1666 12136.1648 4982.6279 255.4436 -113611.6788 1609.4049 1.4685 0.0000 35263.5076 -52909.8949 308.9569 -88173.4026 -52725.0457 309.6813 -12032.5842 333.6868 455071.1212 -22.8141 -22.6705 SMD 668200 -7.36405 -12.7452 0.733376 0 0 -707.774 PRESSURE: 668200 -11852 140.447 419.572 140.447 -11882.4 -56.2554 422.152 -61.0308 -14100.1 GPRESSURE: 668200 306.295 142.57 251.238 76.2316 494.819 100.72 170.907 -42.0149 -1644.74 PRESSAVG: 668200 654.599 -9.94846 23.5028 -9.94846 661.869 5.09404 26.0562 0.374342 -1257.88 GPRESSAVG: 668200 643.762 -14.1838 4.75878 -2.64481 665.197 -9.08255 30.4826 7.69451 -1260.33 ENERGY: 668200 6384.9414 12295.0800 4986.1569 239.3677 -113516.9828 1251.8603 1.9980 0.0000 35357.1480 -53000.4304 309.7773 -88357.5784 -52817.2924 310.0742 -12611.4871 -281.2090 456749.1445 19.5281 16.2105 LDB: ============= START OF LOAD BALANCING ============== 15257.7 LDB: ============== END OF LOAD BALANCING =============== 15257.7 SMD 668300 -7.12511 -12.6172 0.619079 0 0 -668.415 PRESSURE: 668300 -11616.4 -284.782 541.845 -284.782 -11615.7 49.7451 539.076 37.2367 -13910.4 GPRESSURE: 668300 469.837 -244.194 481.792 -278.594 401.484 69.8565 74.5747 -67.6893 -1652.24 PRESSAVG: 668300 651.082 -3.57145 143.972 -3.57145 778.072 125.886 145.855 115.348 -1396.11 GPRESSAVG: 668300 657.366 -5.3487 156.514 -8.01293 773.114 122.317 156.658 112.773 -1391.51 ENERGY: 668300 6495.0830 12285.3463 5030.0655 248.2319 -113556.8941 1217.9325 3.0270 0.0000 35302.7611 -52974.4467 309.3008 -88277.2078 -52795.8761 309.8404 -12380.8357 -260.3076 457385.4734 11.0135 12.9916 LDB: ============= START OF LOAD BALANCING ============== 15260 LDB: TIME 15260 LOAD: AVG 1.56115 MAX 1.59554 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28128 LDB: TIME 15260 LOAD: AVG 1.56115 MAX 1.59554 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28128 LDB: ============== END OF LOAD BALANCING =============== 15260 SMD 668400 -7.49552 -12.5431 0.388555 0 0 -588.68 PRESSURE: 668400 -11163.5 -216.108 -168.914 -216.108 -11351.3 -104.886 -177.219 -112.418 -13451 GPRESSURE: 668400 751.09 -190.409 -266.502 -184.188 762.517 -115.204 -270.822 -64.3257 -1147.88 PRESSAVG: 668400 558.783 -44.9362 36.7918 -44.9362 565.163 35.391 29.1917 24.907 -1117.21 GPRESSAVG: 668400 555.962 -38.0809 36.9586 -61.9369 567.076 44.4601 35.1688 22.2539 -1120.25 ENERGY: 668400 6490.0625 12054.7594 5009.8308 249.4007 -113813.4287 1383.6849 3.3978 0.0000 35589.4615 -53032.8311 311.8127 -88622.2926 -52851.1915 310.4737 -11988.5918 121.9077 455930.3727 2.2456 0.9309 SMD 668500 -7.22946 -12.1768 0.489841 0 0 -624.214 PRESSURE: 668500 -11449.4 -111.435 159.243 -111.435 -11028.9 95.2916 157.555 75.8779 -13678.4 GPRESSURE: 668500 810.42 -68.3605 126.289 73.461 730.984 -30.656 92.7123 5.75856 -1119.72 PRESSAVG: 668500 658.853 -56.9983 93.3338 -56.9983 654.031 77.9801 87.6919 63.3304 -1405.79 GPRESSAVG: 668500 654.174 -59.9358 87.514 -50.4033 658.957 74.2934 83.3174 63.0614 -1406.38 ENERGY: 668500 6347.2791 12133.1844 5014.2986 249.4809 -113284.9906 1300.7447 4.2967 0.0000 35253.6178 -52982.0884 308.8703 -88235.7062 -52795.4140 308.8112 -12052.2243 140.5614 455231.2523 -30.9693 -31.0822 SMD 668600 -7.65809 -12.4392 0.182742 0 0 -517.876 PRESSURE: 668600 -10946.4 -151.96 708.31 -151.96 -10391.6 131.484 715.047 110.996 -13031 GPRESSURE: 668600 1090.12 14.9573 488.999 -111.897 1381.77 9.77833 478.284 -133.073 -582.396 PRESSAVG: 668600 606.084 61.0968 153.72 61.0968 684.076 55.8561 159.096 36.6006 -1314.74 GPRESSAVG: 668600 607.99 60.6122 155.38 61.2535 681.073 49.2757 152.453 39.0302 -1311.38 ENERGY: 668600 6340.8187 12279.1417 5033.6629 242.6318 -113486.8772 1379.0687 4.7858 0.0000 35209.8186 -52996.9490 308.4865 -88206.7676 -52810.5674 309.2853 -11456.3291 629.8306 455503.8510 -8.1940 -7.4403 SMD 668700 -7.23542 -12.5713 0.95956 0 0 -788.086 PRESSURE: 668700 -11956.7 -227.7 -271.514 -227.7 -11556.9 -79.8158 -271.742 -91.2786 -13675 GPRESSURE: 668700 69.7161 -254.045 -284.224 -356.778 454.497 112.02 -171.013 -189.447 -1429.61 PRESSAVG: 668700 648.521 44.7893 138.034 44.7893 716.258 3.94411 141.207 -11.7573 -1335.51 GPRESSAVG: 668700 655.902 44.2199 133.397 51.8376 713.945 11.7499 149.112 -24.4947 -1344.5 ENERGY: 668700 6366.4343 12180.0794 4967.6621 258.0045 -113428.3964 1186.7114 2.6657 0.0000 35477.7512 -52989.0878 310.8340 -88466.8389 -52795.9977 308.9417 -12396.2207 -301.7974 456241.2128 9.7548 8.4503 SMD 668800 -6.93258 -13.0677 1.06975 0 0 -826.715 PRESSURE: 668800 -11704.6 -37.8194 77.5247 -37.8194 -11570.9 -108.932 79.8409 -128.435 -13318.8 GPRESSURE: 668800 274.669 -127.061 -61.2328 -167.553 688.453 38.0846 43.4539 -60.4822 -1248.23 PRESSAVG: 668800 571.529 -70.2701 154.351 -70.2701 652.494 24.464 156.27 8.08251 -1192.17 GPRESSAVG: 668800 562.392 -73.4539 170.245 -79.808 657.726 28.7355 152.192 6.26541 -1194.85 ENERGY: 668800 6427.3061 12323.8221 4997.2764 236.0385 -113317.3702 1268.4308 2.1932 0.0000 35008.5376 -53053.7654 306.7230 -88062.3030 -52863.2374 309.4274 -12198.1071 -95.0355 456203.2415 10.6194 8.4235 SMD 668900 -7.09817 -13.0567 0.831686 0 0 -744.359 PRESSURE: 668900 -11560.2 188.369 139.801 188.369 -10899.8 -203.385 135.372 -211.182 -12577.3 GPRESSURE: 668900 673.028 -6.13352 184.121 118.163 1090.06 -162.564 -40.4014 -112.311 -713.077 PRESSAVG: 668900 571.744 -72.4353 19.4208 -72.4353 667.713 68.0065 19.9991 57.0066 -1263.26 GPRESSAVG: 668900 575.965 -77.579 18.1831 -60.6426 663.968 62.2293 27.771 71.1203 -1262.41 ENERGY: 668900 6383.0726 12302.9498 5042.6344 239.7838 -113451.0200 1359.3425 1.7860 0.0000 35077.6754 -53043.7754 307.3288 -88121.4508 -52860.7161 308.5731 -11679.1241 350.0030 455468.7474 -7.9346 -7.4918 SMD 669000 -6.8939 -12.8521 0.539293 0 0 -643.13 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 669000 -11890.9 -360.097 367.767 -360.097 -11167.3 162.639 373.18 158.492 -12999.9 GPRESSURE: 669000 660.202 -175.971 365.809 -277.353 1036.51 217.302 289.147 -75.7553 -1138.71 PRESSAVG: 669000 557.014 -55.2004 178.337 -55.2004 635.89 9.00044 182.246 -1.7775 -1228.68 GPRESSAVG: 669000 563.809 -48.2723 167.251 -55.085 645.347 7.45851 176.888 9.41515 -1228.41 TIMING: 669000 CPU: 15267.4, 0.0229808/step Wall: 15267.4, 0.0229808/step, 34.0308 hours remaining, 176.097656 MB of memory 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 6382.3817 12328.2360 4998.7225 250.6457 -113811.0259 1585.1570 1.4235 0.0000 35359.8659 -52904.5936 309.8012 -88264.4595 -52718.4197 309.3877 -12019.4000 186.0016 454221.1193 -11.9246 -6.4170 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 -7.22848 -12.9164 0.348998 0 0 -577.37 PRESSURE: 669100 -10933.5 -49.2425 258.59 -49.2425 -10274.8 63.7895 266.789 55.0141 -12494.9 GPRESSURE: 669100 1387.37 -207.679 440.871 159.98 1799.79 9.80388 185.986 -18.7616 -422.771 PRESSAVG: 669100 560.77 -67.7541 -13.0181 -67.7541 708.541 45.496 -4.96079 38.1118 -1196.91 GPRESSAVG: 669100 559.56 -64.5216 -6.29129 -82.2941 705.005 50.4791 -2.01553 15.6908 -1191.43 ENERGY: 669100 6375.4883 12260.0097 5024.5855 250.0737 -113756.3788 1722.0738 1.4465 0.0000 35154.7478 -52967.9536 308.0040 -88122.7014 -52790.5588 309.4255 -11234.4150 921.4629 454160.1724 24.1330 24.3794 SMD 669200 -6.8993 -13.0093 0.488557 0 0 -626.199 PRESSURE: 669200 -12109.4 40.1771 30.938 40.1771 -11107.4 -284.623 32.1913 -280.626 -13700.9 GPRESSURE: 669200 -41.6202 200.683 43.241 223.637 555.96 -284.853 61.2941 -166.126 -1707.57 PRESSAVG: 669200 544.309 -64.0735 55.4404 -64.0735 749.161 10.2681 60.8039 10.3782 -1179.99 GPRESSAVG: 669200 535.865 -73.5 51.8572 -53.5892 747.611 20.2597 51.3647 21.355 -1171.91 ENERGY: 669200 6458.1580 12218.6218 5005.1329 236.2245 -113280.4229 1120.5438 1.7443 0.0000 35290.3809 -52949.6166 309.1924 -88239.9976 -52760.8333 309.1398 -12305.9115 -397.7444 456143.9968 37.8251 37.1890 SMD 669300 -7.1061 -13.0339 0.759567 0 0 -720.694 PRESSURE: 669300 -11961.3 -6.9995 -120.846 -6.9995 -11684.8 318.473 -123.76 326.362 -13142.2 GPRESSURE: 669300 684.382 -2.39071 -196.391 129.618 755.042 327.649 -138.29 336.274 -1222.91 PRESSAVG: 669300 440.919 -142.199 36.7827 -142.199 662.391 3.27526 36.3927 11.5448 -1136.03 GPRESSAVG: 669300 452.93 -139.066 39.6486 -146.315 663.352 0.972891 37.8677 19.8837 -1147.47 ENERGY: 669300 6357.8073 12289.8183 5023.6119 248.0329 -113663.4593 1391.6628 2.0552 0.0000 35350.4687 -53000.0022 309.7188 -88350.4709 -52811.3004 309.2402 -12262.7610 72.1700 454989.7902 -10.9074 -10.3974 SMD 669400 -7.12994 -13.3202 0.60684 0 0 -667.985 PRESSURE: 669400 -12181.3 -323.456 242.923 -323.456 -11377.1 -13.6918 251.08 -13.8469 -13846.4 GPRESSURE: 669400 440.585 -111.209 10.6346 -370.384 557.156 45.1752 -36.6691 -38.6679 -1543.4 PRESSAVG: 669400 463.591 -92.1006 32.1739 -92.1006 724.595 82.6839 34.5213 85.1289 -1173.58 GPRESSAVG: 669400 457.262 -89.0699 21.995 -91.5516 722.915 76.5562 38.0418 74.5818 -1167.23 ENERGY: 669400 6398.9660 12403.2909 4977.6707 250.7734 -113490.1538 1139.5519 2.6734 0.0000 35263.7933 -53053.4342 308.9594 -88317.2275 -52872.0708 309.7661 -12468.2690 -181.8859 455879.0464 4.8673 4.3165 SMD 669500 -7.3809 -12.9798 0.199226 0 0 -526.729 PRESSURE: 669500 -11979.6 -53.3914 420.349 -53.3914 -11786.2 345.801 411.271 335.516 -13834.8 GPRESSURE: 669500 224.805 -139.014 318.551 -140.342 129.957 321.885 108.655 314.756 -1720.16 PRESSAVG: 669500 509.786 -197.948 171.279 -197.948 717.663 -54.0445 169.656 -55.9991 -1201.26 GPRESSAVG: 669500 500.575 -202.911 165.777 -195.749 707.504 -52.6464 170.01 -53.5183 -1201.42 ENERGY: 669500 6407.6513 12250.8498 5012.4784 256.6825 -113124.9646 968.6332 2.8527 0.0000 35138.4113 -53087.4054 307.8609 -88225.8168 -52900.5613 308.6789 -12533.5433 -455.1308 456093.0897 8.7302 2.2191 SMD 669600 -6.9994 -13.0817 0.441995 0 0 -611.413 PRESSURE: 669600 -11527.6 -190.729 331.635 -190.729 -11266.5 490.607 328.819 485.452 -13592.4 GPRESSURE: 669600 809.912 -28.9575 297.393 -211.403 407.85 414.399 260.248 350.297 -1397.27 PRESSAVG: 669600 552.624 -156.694 196.743 -156.694 631.648 81.1206 191.077 73.7605 -1232.79 GPRESSAVG: 669600 561.122 -148.531 215.398 -157.596 636.666 72.3458 193.938 69.4016 -1236.77 ENERGY: 669600 6403.8895 12384.8697 5015.1983 233.3749 -113280.5651 1033.2152 2.0983 0.0000 35054.5288 -53153.3905 307.1260 -88207.9193 -52973.1185 308.6965 -12128.8269 -59.8357 455335.1667 -16.1722 -12.9948 SMD 669700 -7.22301 -13.1857 0.386773 0 0 -592.577 PRESSURE: 669700 -11735.4 -19.3705 444.597 -19.3705 -11105.2 240.151 436.469 232.2 -13533.2 GPRESSURE: 669700 554.126 76.6867 212.79 54.3966 823.39 282.578 74.261 243.601 -1284.58 PRESSAVG: 669700 614.211 -135.331 82.6963 -135.331 586.966 90.9343 74.6323 85.075 -1257.83 GPRESSAVG: 669700 617.977 -138.328 78.1665 -132.048 599.694 91.9712 78.3033 87.2141 -1254.71 ENERGY: 669700 6374.8332 12357.6194 5014.1059 251.7344 -113397.0447 1019.3682 1.8254 0.0000 35123.5282 -53254.0301 307.7305 -88377.5583 -53065.2804 308.7190 -12124.6022 30.9798 455179.5101 -18.8826 -12.3462 SMD 669800 -7.20508 -13.1852 0.280646 0 0 -556.056 PRESSURE: 669800 -11413 -520.823 392.573 -520.823 -11458.3 248.805 392.684 246.581 -13700.9 GPRESSURE: 669800 278.738 -127.351 275.91 -230.24 355.996 163.406 51.0183 231.562 -1566.95 PRESSAVG: 669800 617.856 -70.7532 286.318 -70.7532 579.994 -45.9744 280.6 -52.2753 -1244.8 GPRESSAVG: 669800 607.89 -57.8435 272.791 -73.3987 577.862 -39.8508 269.816 -51.4096 -1244.34 ENERGY: 669800 6400.6087 12292.7785 4982.0995 247.9539 -113120.5775 936.2562 2.3318 0.0000 34965.4097 -53293.1393 306.3452 -88258.5490 -53109.0001 308.0420 -12190.7053 -310.7401 456265.0228 -15.6488 -19.5295 SMD 669900 -7.21096 -13.1502 0.301375 0 0 -563.605 PRESSURE: 669900 -11416.3 -89.203 490.592 -89.203 -11554.7 -151.405 496.498 -157.781 -13317.3 GPRESSURE: 669900 683.873 154.884 455.188 217.425 704.98 4.58876 462.081 -121.993 -1046.78 PRESSAVG: 669900 627.595 -60.4898 184.262 -60.4898 599.494 -19.4805 190.019 -24.132 -1216.68 GPRESSAVG: 669900 633.287 -72.8388 195.602 -61.5966 597.987 -17.9139 192.253 -17.36 -1219.68 ENERGY: 669900 6426.9481 12119.4171 5042.8210 235.8050 -113483.1699 1076.4404 4.8077 0.0000 35216.0636 -53360.8670 308.5412 -88576.9305 -53177.8868 307.1288 -12096.1117 114.0245 455146.5976 3.4693 3.8653 SMDTITLE: TS CURRENT_POSITION FORCE SMD 670000 -7.00187 -13.2469 0.493092 0 0 -630.554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 670000 -11768.3 -79.5499 97.805 -79.5499 -11745.6 16.7203 110.159 -0.920541 -13499.1 GPRESSURE: 670000 226.385 47.4376 232.939 54.0858 392.462 -320.015 251.667 2.35027 -1230.66 PRESSAVG: 670000 597.895 -12.995 163.455 -12.995 557.236 -91.0516 171.354 -102.406 -1205.54 GPRESSAVG: 670000 603.775 -12.0086 160.758 -8.00265 555.844 -86.4553 183.786 -107.906 -1207.54 TIMING: 670000 CPU: 15290.2, 0.0228716/step Wall: 15290.2, 0.0228716/step, 33.8627 hours remaining, 176.097656 MB of memory 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 6343.6305 12261.7406 5024.4253 266.0648 -113589.0082 1157.8840 4.2006 0.0000 35187.3129 -53343.7494 308.2894 -88531.0623 -53155.8619 308.0919 -12337.6659 -203.9371 454550.0096 -16.8040 -15.9733 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 -7.04983 -13.006 -0.0743317 0 0 -433.781 PRESSURE: 670100 -10648.4 56.4674 -94.8197 56.4674 -11481.8 -254.961 -87.7575 -262.673 -13059.4 GPRESSURE: 670100 1380.89 283.287 -28.1455 139.462 700.559 -19.2505 131.1 -31.9548 -707.404 PRESSAVG: 670100 674.845 10.9452 177.468 10.9452 619.047 -33.8981 184.916 -42.4171 -1297.63 GPRESSAVG: 670100 668.762 7.24331 178.829 12.3071 616.265 -39.0491 177.035 -37.8106 -1298.97 ENERGY: 670100 6387.1530 12193.0903 4992.9212 264.3849 -113769.6447 1332.7302 3.8188 0.0000 35367.0668 -53228.4794 309.8642 -88595.5462 -53038.9972 308.4476 -11729.8740 458.0139 453532.9856 -1.2452 -4.6467 SMD 670200 -7.00296 -12.6783 0.199937 0 0 -529.408 PRESSURE: 670200 -12087.7 -46.0145 62.2297 -46.0145 -12062.3 91.8075 66.2034 83.4813 -14089.9 GPRESSURE: 670200 212.151 -38.3822 302.51 -101.491 347.629 133.853 -10.2184 4.0374 -1323.05 PRESSAVG: 670200 726.465 -101.642 118.615 -101.642 575.597 28.4643 128.327 19.3319 -1272.27 GPRESSAVG: 670200 736.133 -91.2853 113.476 -112.858 581.779 29.5617 124.097 14.8795 -1265.13 ENERGY: 670200 6419.6145 12388.4304 5042.2538 247.8350 -113480.1809 1028.4629 3.3815 0.0000 35094.2612 -53255.9416 307.4741 -88350.2028 -53074.8086 308.6158 -12746.6156 -254.4221 454207.2685 9.9307 17.5936 SMD 670300 -7.13605 -12.8563 0.0110343 0 0 -464.132 PRESSURE: 670300 -11616.1 131.633 36.777 131.633 -12298.9 77.5513 38.2875 64.6279 -13783.4 GPRESSURE: 670300 682.471 29.9591 70.8439 69.2783 173.057 -70.2236 107.065 -1.56892 -1342.4 PRESSAVG: 670300 672.322 -18.508 128.558 -18.508 477.636 18.5818 131.693 7.95354 -1255.33 GPRESSAVG: 670300 671.719 -28.3825 123.639 -6.66973 474.65 21.7215 132.098 3.28864 -1258.42 ENERGY: 670300 6372.0704 12182.3006 5027.8606 250.4775 -113541.5098 1113.9101 4.6011 0.0000 35303.7241 -53286.5654 309.3093 -88590.2896 -53103.2513 309.2968 -12566.1501 -162.2903 454968.3753 -35.1252 -37.3518 SMD 670400 -6.99396 -12.774 0.472455 0 0 -624.774 PRESSURE: 670400 -11704.9 -72.1989 -83.8333 -72.1989 -11602 322.531 -90.4876 314.381 -13226 GPRESSURE: 670400 618.326 -170.06 41.6838 -129.443 713.44 131.633 129.694 195.118 -921.444 PRESSAVG: 670400 640.088 57.0438 140.069 57.0438 515.212 61.8265 137.958 49.6053 -980.304 GPRESSAVG: 670400 641.785 64.3119 148.89 45.1211 507.846 51.2137 138.833 59.7279 -983.964 ENERGY: 670400 6382.7881 12301.5418 5009.6596 264.6269 -113606.8106 1264.3327 5.1010 0.0000 35136.4084 -53242.3522 307.8434 -88378.7605 -53060.4507 309.2647 -12177.6391 136.7737 454097.1911 58.3319 55.2226 SMD 670500 -6.91958 -13.0636 0.500807 0 0 -634.971 PRESSURE: 670500 -11552.1 35.7391 320.3 35.7391 -12213.6 319.372 322.607 313.3 -13941.3 GPRESSURE: 670500 813.203 98.671 130.346 37.8069 235.283 114.555 265.282 145.25 -1539.32 PRESSAVG: 670500 661.91 91.2045 171.852 91.2045 426.671 202.206 169.631 196.886 -1180.18 GPRESSAVG: 670500 654.098 86.7237 168.589 88.7994 435.46 201.223 170.617 185.026 -1175.45 ENERGY: 670500 6346.6426 12289.3207 5014.9161 265.4137 -113674.6202 1171.6060 3.1410 0.0000 35265.3010 -53318.2791 308.9726 -88583.5802 -53126.9748 308.5704 -12568.9916 -163.6106 454614.9414 -30.5317 -28.6325 SMD 670600 -7.20287 -12.9734 0.408087 0 0 -603.108 PRESSURE: 670600 -11483.1 175.537 236.291 175.537 -11841.5 397.835 231.641 396.622 -13267.2 GPRESSURE: 670600 749.421 68.5908 173.384 133.101 407.479 259.59 26.8527 178.048 -1196.13 PRESSAVG: 670600 583.231 117.473 36.6504 117.473 546.665 117.972 36.1105 117.729 -1070.94 GPRESSAVG: 670600 582.458 116.783 32.0872 112.886 537.76 124.077 35.3763 121.187 -1082.4 ENERGY: 670600 6367.8980 12081.3115 5070.1773 263.3075 -113625.6239 1229.4460 1.8286 0.0000 35333.1259 -53278.5291 309.5669 -88611.6550 -53090.6630 308.1213 -12197.2469 -13.0758 455429.5155 19.6534 12.6049 SMD 670700 -6.96765 -12.8351 0.549699 0 0 -652.65 PRESSURE: 670700 -12026.5 145.61 -24.2208 145.61 -11509.3 24.4514 -30.0208 35.0682 -13446.4 GPRESSURE: 670700 352.384 -0.771073 -158.108 110.918 439.136 -75.0126 -86.0922 150.672 -1395.83 PRESSAVG: 670700 514.746 73.7005 82.1484 73.7005 552.557 33.5412 75.4692 36.4854 -1091.78 GPRESSAVG: 670700 517.465 70.1634 78.0641 85.8754 552.892 33.4808 77.6847 33.8289 -1094.17 ENERGY: 670700 6388.0149 12361.2427 5030.7201 257.4266 -113441.0642 1063.5061 2.4751 0.0000 34982.6603 -53355.0185 306.4963 -88337.6788 -53167.8910 308.0400 -12327.4140 -201.4358 456244.8172 -8.1592 -7.9391 SMD 670800 -7.11979 -13.0174 0.491242 0 0 -632.69 PRESSURE: 670800 -11447.2 346.938 61.0861 346.938 -10551 226.567 52.274 233.938 -13043.4 GPRESSURE: 670800 1101.5 249.89 -85.1107 199.725 1139.64 165.017 -87.4874 100.501 -828.27 PRESSAVG: 670800 595.213 208.942 37.4186 208.942 633.683 72.1236 30.9238 77.8407 -1217.36 GPRESSAVG: 670800 595.828 209.66 46.8462 207.67 635.932 67.678 24.0077 84.2466 -1202.67 ENERGY: 670800 6320.5994 12185.0225 5053.7856 241.1439 -113653.3497 1279.3276 2.5818 0.0000 35152.2805 -53418.6084 307.9824 -88570.8889 -53238.3150 307.4223 -11680.5690 470.9562 455655.1804 3.8451 9.6979 SMD 670900 -6.92428 -13.0514 0.849451 0 0 -757.478 PRESSURE: 670900 -11575.8 269.392 219.122 269.392 -11519.1 72.8493 211.415 72.7076 -13144.9 GPRESSURE: 670900 982.378 284.207 242.018 213.056 615.259 221.892 -36.5988 177.775 -897.413 PRESSAVG: 670900 606.976 113.306 -48.0858 113.306 511.312 154.283 -52.4066 155.082 -1092.2 GPRESSAVG: 670900 609.254 110.917 -55.122 108.177 514.724 159.92 -53.6412 153.806 -1094.56 ENERGY: 670900 6355.8894 12225.5334 4987.1193 266.6220 -113773.1314 1382.6280 3.2928 0.0000 35119.0257 -53433.0208 307.6911 -88552.0465 -53244.6988 307.9994 -12079.9161 233.4083 455916.4333 8.6973 9.8067 SMD 671000 -7.12419 -13.1644 0.652801 0 0 -689.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 671000 -12181.1 456.056 268.566 456.056 -12038.3 148.482 256.032 156.193 -13772.3 GPRESSURE: 671000 187.315 198.861 214.454 349.332 267.423 -23.4863 127.109 111.134 -1422.6 PRESSAVG: 671000 611.959 139.276 30.8727 139.276 696.743 149.17 22.7612 153.833 -1307.89 GPRESSAVG: 671000 608.072 128.048 43.9603 148.213 699.28 143.429 24.779 160.536 -1311.99 TIMING: 671000 CPU: 15313.1, 0.0228219/step Wall: 15313.1, 0.0228219/step, 33.7827 hours remaining, 176.097656 MB of memory 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 6529.5009 12190.5235 4986.9296 248.5905 -113820.4936 1366.3632 3.2825 0.0000 35109.7273 -53385.5761 307.6096 -88495.3034 -53201.5483 307.5882 -12663.8854 -322.6208 454715.5975 0.2716 -1.5467 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 -7.23072 -13.1373 0.899822 0 0 -775.671 PRESSURE: 671100 -11470.1 89.035 -189.206 89.035 -11611.5 374.334 -199.123 391.745 -13486.1 GPRESSURE: 671100 991.589 71.5062 21.662 111.458 517.339 243.941 -76.6134 357.094 -1150.97 PRESSAVG: 671100 659.385 132.851 25.166 132.851 657.836 185.127 15.3915 196.14 -1218.49 GPRESSAVG: 671100 657.553 145.795 30.3778 120.523 653.602 180.437 24.7139 196.329 -1218.89 ENERGY: 671100 6353.6845 12323.7762 4983.3354 239.4547 -113116.0252 943.4501 3.6551 0.0000 34916.2012 -53352.4679 305.9140 -88268.6691 -53169.7605 307.6562 -12189.2594 119.3187 455462.6956 32.9106 30.7562 SMD 671200 -7.42752 -13.1882 0.547287 0 0 -653.55 PRESSURE: 671200 -11928.3 177.406 -280.924 177.406 -11656.6 150.067 -291.019 169.974 -13137.2 GPRESSURE: 671200 416.741 67.8261 -130.005 66.34 405.359 66.3757 -86.9197 114.768 -1038.7 PRESSAVG: 671200 515.74 150.291 -47.3267 150.291 640.197 147.806 -53.3211 162.707 -1244.65 GPRESSAVG: 671200 520.216 145.525 -47.4429 161.316 644.612 145.126 -67.9406 148.453 -1246.96 ENERGY: 671200 6372.9618 12263.2141 4987.6921 253.2935 -113539.1221 1315.7296 2.9100 0.0000 35008.0059 -53335.3151 306.7184 -88343.3210 -53155.2548 308.1054 -12240.6944 -72.2001 455333.0925 -29.5697 -27.3769 SMD 671300 -7.09374 -13.3536 1.01623 0 0 -816.806 PRESSURE: 671300 -12468.4 115.914 -223.233 115.914 -12142.9 259.105 -229.186 271.292 -13743.8 GPRESSURE: 671300 -4.29861 -95.4315 -332.781 77.4928 32.5531 259.558 -227.528 289.569 -1536.04 PRESSAVG: 671300 593.379 78.6058 0.266931 78.6058 674.124 202.619 -8.74448 217.852 -1169.39 GPRESSAVG: 671300 589.58 81.521 -6.37675 73.7302 664.593 210.48 2.32379 225.452 -1162.36 ENERGY: 671300 6462.7714 12149.9628 5005.1827 266.1981 -113322.1597 1012.9757 2.9140 0.0000 35141.9604 -53280.1946 307.8920 -88422.1550 -53092.6898 308.6841 -12785.0193 -502.5967 454974.8793 32.7057 30.6054 SMD 671400 -6.99268 -13.2576 0.539105 0 0 -651.402 PRESSURE: 671400 -12153.3 -211.572 -68.1242 -211.572 -11605.6 209.203 -75.7834 210.039 -13228.4 GPRESSURE: 671400 285.234 -229.297 -120.537 -39.5767 626.549 158.101 -217.484 121.545 -1197.86 PRESSAVG: 671400 565.856 37.2131 -43.4537 37.2131 576.82 51.725 -51.022 58.758 -1094.61 GPRESSAVG: 671400 568.683 39.7922 -39.6318 37.6893 577.72 45.8186 -47.863 64.3172 -1101.01 ENERGY: 671400 6446.8084 12247.7448 5028.4657 267.7207 -113042.6454 944.2587 4.1701 0.0000 34855.7754 -53247.7016 305.3846 -88103.4770 -53070.2387 308.1410 -12329.0795 -95.3591 454698.4200 16.0213 15.1325 SMD 671500 -7.14965 -13.3043 0.344644 0 0 -584.195 PRESSURE: 671500 -11930.1 337.928 36.3348 337.928 -12024.5 67.086 31.116 80.39 -13355 GPRESSURE: 671500 315.497 232.073 -37.1848 366.984 333.575 112.872 -55.5899 192.102 -1245.93 PRESSAVG: 671500 468.32 72.1296 -3.08236 72.1296 639.939 169.077 -12.4587 176.434 -1217.6 GPRESSAVG: 671500 462.242 68.7854 -7.52573 70.9695 649.11 181.434 -16.9602 173.032 -1216.57 ENERGY: 671500 6417.8206 12370.4364 5013.6172 246.0338 -113280.9258 1045.4846 4.8487 0.0000 34874.5249 -53308.1595 305.5489 -88182.6844 -53128.0237 308.3465 -12436.5100 -198.9526 454651.2567 -36.4462 -35.0725 SMD 671600 -6.98192 -12.8452 0.111016 0 0 -503.381 PRESSURE: 671600 -11632.9 136.189 139.124 136.189 -10975.4 225.916 124.814 227.591 -13512.4 GPRESSURE: 671600 837.733 71.4798 202.147 226.532 1007.95 225.968 43.6161 297.18 -1242.11 PRESSAVG: 671600 539.009 97.196 -11.3265 97.196 704.594 124.356 -21.1955 132.571 -1136.06 GPRESSAVG: 671600 544.712 108.809 -12.0371 98.8978 695.434 113.272 -17.7062 124.661 -1132.18 ENERGY: 671600 6408.6780 12161.0102 4996.8606 232.3878 -113677.2024 1457.5469 3.3488 0.0000 35072.0682 -53345.3019 307.2796 -88417.3701 -53161.8640 307.7533 -12040.2298 201.1908 454420.5831 35.8462 35.9887 SMD 671700 -6.9074 -13.0611 0.116564 0 0 -505.656 PRESSURE: 671700 -12019.6 141.878 113.085 141.878 -11408.1 -43.8906 109.947 -59.9886 -13795.7 GPRESSURE: 671700 482.908 108.568 168.015 42.6289 624.325 197.404 140.887 96.236 -1381.66 PRESSAVG: 671700 523.669 87.7564 119.895 87.7564 696.896 112.179 109.637 106.55 -1163.96 GPRESSAVG: 671700 525.433 84.6165 117.639 89.8277 694.625 119.614 112.752 116.792 -1159.87 ENERGY: 671700 6454.6350 12188.0832 5015.8080 247.0007 -113290.6024 965.7231 4.7568 0.0000 35062.1774 -53352.4183 307.1930 -88414.5956 -53169.5629 308.2371 -12407.8207 -91.4739 455707.0587 18.8673 20.0630 SMD 671800 -6.83518 -12.5249 0.469063 0 0 -628.459 PRESSURE: 671800 -11482.8 149.045 22.1479 149.045 -11422 472.46 16.9012 463.051 -13120 GPRESSURE: 671800 789.533 68.4562 115.435 36.6994 896.903 371.802 -205.388 327.399 -970.782 PRESSAVG: 671800 538.168 10.1844 15.1025 10.1844 618.092 100.035 13.4894 85.5494 -1255.45 GPRESSAVG: 671800 538.876 3.06215 12.2976 8.31491 629.317 93.7104 8.5545 81.7278 -1258.85 ENERGY: 671800 6433.1303 12171.5790 5006.0542 253.5386 -113651.0275 1344.8440 5.2163 0.0000 35093.9073 -53342.7577 307.4710 -88436.6651 -53156.1606 308.3028 -12008.2776 238.5512 454473.1715 -33.0648 -30.2176 SMD 671900 -7.51248 -12.7543 0.0229365 0 0 -473.825 PRESSURE: 671900 -12175.3 378.668 193.533 378.668 -11217.8 237.541 193.319 223.072 -13240.1 GPRESSURE: 671900 425.958 250.245 74.9952 83.1671 987.331 149.353 37.4077 205.858 -1107.96 PRESSAVG: 671900 402.56 98.216 112.708 98.216 614.74 144.973 109.501 132.151 -1022.03 GPRESSAVG: 671900 392.07 104.222 114.112 100.736 618.331 138.683 108.625 128.591 -1028.55 ENERGY: 671900 6356.4135 12067.2703 5054.5304 275.4956 -113243.0989 1051.3597 5.3416 0.0000 35089.6462 -53343.0415 307.4337 -88432.6877 -53154.4243 308.0547 -12211.0819 101.7746 455518.6370 -1.5764 -6.0494 SMD 672000 -6.81311 -12.8929 0.184412 0 0 -530.268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 672000 -12355 206.509 27.0612 206.509 -11890.7 422.926 29.429 418.147 -14402.3 GPRESSURE: 672000 16.3255 -54.4896 61.2961 196.125 285.741 266.977 26.9926 241.947 -1849.33 PRESSAVG: 672000 515.873 32.4962 114.901 32.4962 646.464 147.345 113.795 138.9 -1242.79 GPRESSAVG: 672000 523.118 29.7512 122.538 35.3029 632.287 152.822 126.303 141.106 -1233.87 TIMING: 672000 CPU: 15336, 0.0228911/step Wall: 15336, 0.0228911/step, 33.8788 hours remaining, 176.097656 MB of memory 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 6457.2417 12300.7038 4967.0434 257.7542 -113398.3937 1000.2249 4.4437 0.0000 35059.1490 -53351.8329 307.1665 -88410.9819 -53162.4296 307.4610 -12882.6680 -515.7534 456300.6557 -26.8188 -26.1553 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 -7.15726 -12.9651 0.417394 0 0 -611.552 PRESSURE: 672100 -11841.7 225.255 139.124 225.255 -11847.6 325.352 141.621 331.123 -13469.3 GPRESSURE: 672100 63.8553 90.2589 63.3338 205.183 407.757 36.6858 138.164 369.482 -1584.39 PRESSAVG: 672100 625.034 67.1181 198.912 67.1181 612.656 113.429 199.919 114.268 -1112.42 GPRESSAVG: 672100 623.829 66.3245 205.507 61.847 612.363 109.478 176.916 120.454 -1120 ENERGY: 672100 6428.2021 12229.2647 5031.2791 246.9457 -113513.6041 1193.2542 5.1816 0.0000 35040.9602 -53338.5164 307.0071 -88379.4766 -53153.4827 307.6609 -12386.2008 -370.9273 455822.6975 41.7571 38.7321 SMD 672200 -7.3357 -12.8081 0.275918 0 0 -562.751 PRESSURE: 672200 -12038.4 60.6405 132.153 60.6405 -11586.7 434.787 131.647 427.657 -12914.3 GPRESSURE: 672200 106.608 104.467 -133.863 27.9774 430.65 233.682 93.345 173.457 -857.425 PRESSAVG: 672200 500.355 17.7946 108.909 17.7946 562.889 96.4374 110.633 93.6378 -1092.94 GPRESSAVG: 672200 502.049 21.8099 101.106 10.788 561.157 94.7919 112.171 94.2297 -1099.19 ENERGY: 672200 6421.0079 12184.4039 5005.9635 257.6827 -113460.7695 1082.0676 6.1261 0.0000 35094.2519 -53409.2658 307.4740 -88503.5177 -53220.1253 307.9240 -12179.7633 -106.7225 455377.4631 -9.9003 -11.9928 LDB: ============= START OF LOAD BALANCING ============== 15349.2 LDB: ============== END OF LOAD BALANCING =============== 15349.2 SMD 672300 -7.03208 -12.9036 0.637474 0 0 -688.702 PRESSURE: 672300 -11714 -9.72667 69.4002 -9.72667 -11711.1 474.511 72.3766 471.399 -13483.8 GPRESSURE: 672300 611.407 -124.028 13.2626 50.7934 221.842 319.731 65.9745 170.792 -1449.23 PRESSAVG: 672300 577.702 -7.92313 111.701 -7.92313 544.061 78.923 112.563 76.0365 -1169.62 GPRESSAVG: 672300 570.935 -19.6324 110.807 -4.56161 554.216 85.6623 113.982 73.4302 -1162.25 ENERGY: 672300 6471.6948 12167.5151 4995.9264 263.9756 -113398.1172 1028.7715 7.0577 0.0000 35059.5372 -53403.6389 307.1699 -88463.1761 -53217.8361 307.9615 -12302.9737 -205.3265 456272.0557 -15.9524 -12.3650 LDB: ============= START OF LOAD BALANCING ============== 15351.5 LDB: TIME 15351.5 LOAD: AVG 1.56497 MAX 1.60268 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28581 LDB: TIME 15351.5 LOAD: AVG 1.56497 MAX 1.60268 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28581 LDB: ============== END OF LOAD BALANCING =============== 15351.5 SMD 672400 -7.07964 -13.1395 0.334366 0 0 -583.751 PRESSURE: 672400 -12010.7 -17.2861 23.4275 -17.2861 -11767.2 337.264 25.4651 338.434 -13568.6 GPRESSURE: 672400 347.839 3.10217 -70.2567 -113.017 338.122 -20.1389 -113.308 213.732 -1679.3 PRESSAVG: 672400 468.653 41.1824 52.3233 41.1824 685.51 108.963 55.5018 100.533 -1197.91 GPRESSAVG: 672400 477.965 41.1476 52.0473 50.6634 682.575 114.679 55.019 105.322 -1197.31 ENERGY: 672400 6536.0998 12053.7403 5013.3481 246.6550 -113585.9561 1259.9721 6.9761 0.0000 35145.0988 -53324.0659 307.9195 -88469.1647 -53141.9092 308.9442 -12448.8261 -331.1135 454989.4485 -14.5834 -12.2578 SMD 672500 -6.69927 -12.9105 0.528347 0 0 -651.486 PRESSURE: 672500 -11382.3 -141.439 0.885436 -141.439 -11406.8 247.094 0.338619 246.766 -13224 GPRESSURE: 672500 660.108 -235.747 -128.707 -311.406 672.333 -14.8699 -17.381 392.139 -1200.3 PRESSAVG: 672500 554.507 -108.112 118.503 -108.112 580.359 122.657 117.165 122.819 -1116.8 GPRESSAVG: 672500 553.318 -99.095 125.484 -118.282 574.914 119.536 120.035 118.062 -1115.11 ENERGY: 672500 6382.2875 12140.1078 5011.1204 266.4743 -113489.7128 1209.4160 7.7587 0.0000 35098.9895 -53373.5587 307.5155 -88472.5482 -53190.5944 308.4784 -12004.3647 44.0473 455448.2546 6.0217 4.3750 SMD 672600 -6.99071 -13.1494 0.2487 0 0 -554.686 PRESSURE: 672600 -11794.2 32.5706 255.238 32.5706 -11903.3 -114.593 244.985 -111.67 -13155.2 GPRESSURE: 672600 606.227 11.4463 -32.157 -96.1354 591.935 -86.8324 -13.0386 -135.538 -1023.8 PRESSAVG: 672600 499.691 -28.6534 88.9519 -28.6534 587.118 -43.0975 84.8822 -46.8572 -1104.87 GPRESSAVG: 672600 499.532 -27.7493 71.7963 -27.0494 599.463 -39.4827 90.9734 -43.5304 -1105.96 ENERGY: 672600 6399.8702 12132.9404 5012.2118 258.3150 -113399.6181 1194.7776 4.3676 0.0000 35084.0846 -53313.0508 307.3849 -88397.1354 -53127.2901 307.9047 -12284.2127 58.1195 455562.9502 -6.0207 -2.3210 SMD 672700 -6.91032 -13.1611 0.177018 0 0 -530.131 PRESSURE: 672700 -11822.9 -151.317 41.0199 -151.317 -11666.6 57.1609 40.781 59.1497 -13211.7 GPRESSURE: 672700 408.204 -323.227 -105.634 -76.5774 580.323 20.0517 -22.0885 -2.6239 -1225.76 PRESSAVG: 672700 597.575 53.8566 208.859 53.8566 613.788 21.7557 201.389 22.5217 -1171.36 GPRESSAVG: 672700 594.615 51.2566 213.9 58.0776 609.359 19.096 195.111 23.4206 -1170.65 ENERGY: 672700 6344.9191 12113.8873 5028.1248 260.8407 -113324.9863 1210.8003 4.7588 0.0000 35043.9138 -53317.7415 307.0330 -88361.6553 -53126.2715 307.5037 -12233.7561 -79.0786 457142.3060 13.3346 11.1083 SMD 672800 -7.14353 -13.2491 0.290935 0 0 -570.053 PRESSURE: 672800 -11537.9 -36.7493 314.549 -36.7493 -11394.7 540.009 308.387 534.38 -13833.3 GPRESSURE: 672800 587.139 -57.7644 157.562 17.8637 797.625 562.887 222.033 236.528 -1483.12 PRESSAVG: 672800 648.819 -106.489 104.447 -106.489 608.668 31.2042 100.652 31.6778 -1205.35 GPRESSAVG: 672800 646.341 -112.809 107.867 -112.722 602.449 26.7201 95.0802 22.6403 -1199.56 ENERGY: 672800 6394.0182 12226.7920 5013.8148 255.0907 -113722.0274 1315.3221 6.0438 0.0000 35139.7636 -53371.1822 307.8728 -88510.9458 -53187.4225 307.9247 -12255.3259 -32.7848 455596.8039 17.3793 16.4102 SMD 672900 -7.06552 -13.257 0.155543 0 0 -523.365 PRESSURE: 672900 -11878 -375.113 -287.851 -375.113 -11612.7 -100.298 -296.854 -99.9394 -13558.9 GPRESSURE: 672900 502.67 -275.589 -374.663 -125.754 865.557 30.7802 -370.034 4.95246 -1161.15 PRESSAVG: 672900 658.155 -144.267 92.9235 -144.267 537.796 20.2341 88.4349 18.8761 -1089.94 GPRESSAVG: 672900 655.972 -128.734 100.603 -135.582 550.473 15.2426 90.429 27.9504 -1093.91 ENERGY: 672900 6254.2581 12166.3664 5067.1851 270.1874 -113511.1300 1218.8754 5.1031 0.0000 35196.3662 -53332.7882 308.3687 -88529.1545 -53145.8081 308.2374 -12349.8856 69.0245 455909.3182 35.3372 37.5122 SMD 673000 -7.08326 -13.0972 0.763293 0 0 -734.842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 673000 -11635.3 -254.462 385.709 -254.462 -12012.1 566.583 384.205 562.578 -13784.7 GPRESSURE: 673000 563.717 -2.14762 319.302 -98.0736 468.893 273.435 342.803 412.116 -1506.13 PRESSAVG: 673000 677.457 -73.7417 112.653 -73.7417 445.889 -15.8904 108.683 -24.0318 -1267.4 GPRESSAVG: 673000 681.959 -84.7994 94.0949 -75.3952 440.867 -5.09039 113.037 -27.8674 -1271.87 TIMING: 673000 CPU: 15358.8, 0.0228812/step Wall: 15358.8, 0.0228812/step, 33.8578 hours remaining, 176.097656 MB of memory 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 6393.0204 12184.0577 5082.2194 239.3798 -113567.8012 1318.1951 5.5312 0.0000 35003.3505 -53342.0472 306.6776 -88345.3977 -53155.3917 308.7280 -12477.3515 -157.8411 456391.1104 -48.0182 -49.6816 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 -6.97793 -13.3303 0.546798 0 0 -659.98 PRESSURE: 673100 -10940.2 -136.018 -83.0567 -136.018 -11558.6 202.907 -85.4807 197.858 -13303.9 GPRESSURE: 673100 1090.02 2.22431 26.8075 -47.7023 592.76 103.998 -72.694 100.029 -854.76 PRESSAVG: 673100 656.566 -160.948 79.0008 -160.948 552.541 18.3849 78.4622 13.9943 -1216.92 GPRESSAVG: 673100 650.77 -164.665 80.005 -160.404 544.185 14.0995 79.5197 23.8011 -1209.48 ENERGY: 673100 6365.2025 12240.9234 4987.0886 248.4286 -113415.1322 1188.6732 5.7789 0.0000 34998.2852 -53380.7518 306.6332 -88379.0370 -53192.8705 308.1981 -11934.2246 276.0050 456132.3679 -2.6046 -4.8429 SMD 673200 -7.16391 -13.2984 0.242382 0 0 -554.575 PRESSURE: 673200 -11570.2 45.8252 191.674 45.8252 -12555.6 -40.2836 183.881 -41.9876 -13916.5 GPRESSURE: 673200 157.4 126.846 207.423 136.06 -198.882 -129.865 233.331 -112.001 -1529.18 PRESSAVG: 673200 741.961 -42.8728 93.8022 -42.8728 550.665 -19.5681 89.18 -21.4137 -1335.11 GPRESSAVG: 673200 747.641 -40.7468 99.3896 -44.8977 557.075 -17.3455 86.7395 -31.7298 -1336.09 ENERGY: 673200 6428.6522 12286.8333 5054.8766 235.4767 -113712.6348 1199.2478 4.0357 0.0000 35077.5772 -53425.9353 307.3279 -88503.5125 -53246.6554 308.1346 -12680.7612 -523.5547 455848.9927 -14.1605 -10.4572 SMD 673300 -6.74229 -13.0942 0.445007 0 0 -625.313 PRESSURE: 673300 -11165.6 -109.071 461.819 -109.071 -11384.2 24.1202 465.28 26.172 -13281.9 GPRESSURE: 673300 929.338 44.9204 305.437 41.2516 841.36 6.10525 241.033 -20.1007 -1239.64 PRESSAVG: 673300 700.117 -5.7463 151.131 -5.7463 606.004 -36.3326 147.898 -38.3546 -1332.49 GPRESSAVG: 673300 695.317 -3.29288 154.551 -10.5609 613.592 -41.4287 154.176 -36.8564 -1338.98 ENERGY: 673300 6395.1239 12255.1392 5073.2455 252.9212 -113718.9580 1304.8557 3.0091 0.0000 34958.7417 -53475.9217 306.2868 -88434.6634 -53288.6293 307.5263 -11943.9059 177.0192 455873.6282 -8.7882 -10.0240 SMD 673400 -6.73903 -12.9769 0.197073 0 0 -539.53 PRESSURE: 673400 -11440.2 238.392 269.612 238.392 -11631.5 -10.6521 273.978 0.446916 -13569.6 GPRESSURE: 673400 719.572 69.4481 138.326 130.931 795.905 -26.8119 453.934 -46.1825 -1388.08 PRESSAVG: 673400 652.709 -112.907 150.322 -112.907 669.731 62.1361 155.033 70.6511 -1299.3 GPRESSAVG: 673400 655.59 -110.409 145.966 -114.227 668.366 59.9396 146.195 75.3104 -1291.82 ENERGY: 673400 6333.9288 12252.8496 5022.7241 240.3031 -113781.6582 1436.8939 4.0433 0.0000 35174.8004 -53316.1151 308.1797 -88490.9155 -53131.3892 307.7603 -12213.7712 42.4643 456544.7397 7.7140 10.7117 SMD 673500 -6.90664 -12.6874 0.103137 0 0 -507.244 PRESSURE: 673500 -11586 -195.867 302.389 -195.867 -12057.9 276.968 306.143 275.765 -13696.3 GPRESSURE: 673500 848.419 -241.078 245.942 -193.77 439.811 270.839 271.499 22.0922 -1236.27 PRESSAVG: 673500 713.734 -45.0741 87.478 -45.0741 530.176 -82.3362 90.9438 -76.2809 -1240.37 GPRESSAVG: 673500 720.337 -38.1513 90.8637 -43.7884 530.973 -73.8307 94.2202 -86.4658 -1244.64 ENERGY: 673500 6364.7290 12226.3689 5036.3261 254.3999 -113756.6409 1252.1597 4.3609 0.0000 35306.1771 -53312.1194 309.3308 -88618.2965 -53124.2514 308.0052 -12446.7438 17.3198 455575.5735 1.1804 2.2222 SMD 673600 -7.01837 -12.6053 -0.0484933 0 0 -454.916 PRESSURE: 673600 -11896.4 -41.7391 219.325 -41.7391 -12399.1 -6.72547 223.886 -10.0501 -13904 GPRESSURE: 673600 672.875 -39.9337 34.6341 -112.614 221.14 -127.063 238.182 -169.984 -1396.17 PRESSAVG: 673600 810.683 13.808 128.175 13.808 507.759 25.8848 133.645 22.8153 -1250.08 GPRESSAVG: 673600 802.355 7.49604 126.652 10.3942 503.389 16.593 134.987 24.8077 -1244.5 ENERGY: 673600 6430.2973 12208.7929 5027.8073 261.0042 -113363.2118 980.5242 4.1533 0.0000 35183.5112 -53267.1213 308.2560 -88450.6326 -53085.7395 308.2001 -12733.1981 -167.3845 455683.7068 22.7884 20.4143 SMD 673700 -7.1019 -12.8112 -0.210512 0 0 -398.979 PRESSURE: 673700 -11925.6 78.4649 -124.926 78.4649 -11981.2 -106.692 -115.05 -111.341 -13273.5 GPRESSURE: 673700 960.514 -28.4406 140.344 59.0831 710.937 7.15512 -21.2699 -171.034 -1086.91 PRESSAVG: 673700 676.711 -2.01605 71.7247 -2.01605 548.594 74.0096 78.1651 71.1768 -1254.82 GPRESSAVG: 673700 679.895 4.25446 69.6124 4.99228 546.174 83.1788 78.105 68.1969 -1268.59 ENERGY: 673700 6380.9815 12195.6256 5043.7869 235.9727 -113413.6866 1251.6477 4.8788 0.0000 34962.6060 -53338.1873 306.3206 -88300.7933 -53156.7656 308.2289 -12393.4056 194.8489 455052.9785 -9.8372 -14.1751 SMD 673800 -7.29197 -12.8196 -0.127017 0 0 -428.332 PRESSURE: 673800 -10880.8 32.7763 -28.2619 32.7763 -11455.4 -259.421 -11.5758 -256.023 -13608.4 GPRESSURE: 673800 1190.82 41.2453 143.401 88.1637 700.671 -140.312 54.1869 -99.9275 -1251.25 PRESSAVG: 673800 677.6 8.93012 -13.1746 8.93012 563.613 -76.1499 1.16063 -80.1602 -1245.91 GPRESSAVG: 673800 675.781 2.70243 -12.7058 4.36337 553.756 -72.7705 3.71576 -68.0083 -1245.59 ENERGY: 673800 6334.0918 12189.8016 5040.0482 243.5595 -113728.1457 1488.9280 5.9417 0.0000 34968.3684 -53457.4067 306.3711 -88425.7750 -53276.3928 307.4822 -11981.5522 213.4154 453784.9181 -1.5643 -5.3522 SMD 673900 -6.85381 -12.7615 0.177896 0 0 -534.605 PRESSURE: 673900 -11687.4 203.093 125.566 203.093 -11946.3 -6.72789 140.473 -1.28029 -13885.1 GPRESSURE: 673900 371.747 248.439 45.6094 307.909 182.993 -59.4697 225.736 -96.7608 -1709.62 PRESSAVG: 673900 696.261 76.7135 102.005 76.7135 601.363 -28.6189 119.071 -22.0927 -1245.38 GPRESSAVG: 673900 692.567 80.7801 99.4985 77.089 604.758 -30.3024 115.184 -23.5862 -1241.47 ENERGY: 673900 6345.9373 12109.6834 5026.9794 245.5680 -113165.5412 872.7284 6.3286 0.0000 35113.2524 -53445.0636 307.6405 -88558.3160 -53261.4579 307.7681 -12506.2696 -384.9588 454985.5967 17.4132 18.6171 SMD 674000 -6.7142 -12.826 0.466583 0 0 -635.241 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 674000 -11295.6 0.904115 57.9875 0.904115 -11688.8 191.777 66.0414 190.519 -13084.1 GPRESSURE: 674000 857.464 10.1391 195.333 229.144 685.221 181.449 48.9819 134.787 -926.579 PRESSAVG: 674000 682.449 -73.4192 34.6591 -73.4192 554.399 -79.2881 46.5808 -75.685 -1286.61 GPRESSAVG: 674000 681.639 -70.594 45.9497 -74.1165 559.133 -71.9277 47.824 -77.4629 -1279.57 TIMING: 674000 CPU: 15381.7, 0.0228327/step Wall: 15381.7, 0.0228327/step, 33.7797 hours remaining, 176.097656 MB of memory 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 6363.9934 12217.9095 5011.1735 243.5082 -113537.9036 1298.3921 4.3208 0.0000 35098.7447 -53299.8614 307.5134 -88398.6061 -53118.5563 308.0842 -12022.8362 205.3687 453736.1655 -16.5874 -12.9332 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 -6.83883 -12.9216 -0.0212774 0 0 -466.108 PRESSURE: 674100 -11216.1 -177.128 17.9395 -177.128 -11353.6 -111.053 35.7223 -110.635 -12964 GPRESSURE: 674100 948.881 -104.529 65.1649 -123.765 773.793 54.1189 342.564 -221.013 -980.43 PRESSAVG: 674100 602.727 30.2411 142.248 30.2411 469.471 -77.238 153.271 -78.2335 -1138.57 GPRESSAVG: 674100 606.656 21.6839 134.228 34.727 469.15 -89.253 162.448 -69.0811 -1141.75 ENERGY: 674100 6319.8570 12129.1378 5013.2923 237.0473 -113114.7443 1021.8977 4.4274 0.0000 35127.3182 -53261.7666 307.7637 -88389.0847 -53079.6387 307.6625 -11844.5757 247.4149 455148.6461 -22.1235 -21.9824 SMD 674200 -6.90855 -12.7445 0.213578 0 0 -548.043 PRESSURE: 674200 -12026.4 -192.096 -52.0544 -192.096 -11643.5 -270.74 -42.0049 -269.653 -14247.3 GPRESSURE: 674200 230.582 -172.162 15.6006 29.3609 90.3965 -264.207 138.399 -215.254 -2093.53 PRESSAVG: 674200 682.734 -6.15785 117.806 -6.15785 531.978 -88.3339 134.808 -87.2584 -1137.42 GPRESSAVG: 674200 677.062 -6.21267 112.23 -0.579079 543.637 -90.3342 117.906 -88.1951 -1143.73 ENERGY: 674200 6419.6615 12193.0331 5034.6230 233.8069 -113195.4529 1054.2604 3.2654 0.0000 35037.3317 -53219.4710 306.9753 -88256.8026 -53036.1784 308.0374 -12639.0661 -590.8516 455860.4950 25.7624 25.6576 SMD 674300 -6.84057 -12.9034 0.157089 0 0 -528.766 PRESSURE: 674300 -11106.9 -137.894 195.337 -137.894 -11076.6 -236.963 203.036 -245.671 -12997 GPRESSURE: 674300 1105.68 78.8697 146.174 76.1766 844.868 -208.468 407.464 -81.9166 -727.635 PRESSAVG: 674300 609.704 -90.1611 31.5969 -90.1611 507.718 -139.131 37.3066 -144.465 -1180.61 GPRESSAVG: 674300 617.286 -86.2002 41.1339 -99.8286 491.56 -136.498 43.6898 -149.461 -1170.99 ENERGY: 674300 6416.9717 12204.9153 5023.1402 243.4089 -113425.0956 1155.2608 3.1702 0.0000 35221.2409 -53156.9875 308.5866 -88378.2284 -52975.4990 307.8153 -11726.8291 407.6366 453949.1246 -21.0635 -20.7130 SMD 674400 -6.87711 -12.6189 0.374088 0 0 -604.498 PRESSURE: 674400 -11997.9 -81.3036 67.441 -81.3036 -11892.8 309.799 80.6366 299.889 -13590.5 GPRESSURE: 674400 458.948 25.2749 83.8919 -60.4623 333.328 354.414 -212.831 157.852 -1471.15 PRESSAVG: 674400 606.211 20.4684 93.2506 20.4684 487.951 30.803 101.354 23.231 -1086.44 GPRESSAVG: 674400 608.53 18.6804 78.8595 28.1484 494.368 37.6476 102.462 20.4331 -1086.6 ENERGY: 674400 6395.8727 12159.3566 5040.1643 242.7813 -113210.1899 1032.1356 4.3894 0.0000 35200.5581 -53134.9318 308.4054 -88335.4900 -52944.1619 309.0204 -12493.7076 -226.2916 454483.5764 2.5739 5.4319 SMD 674500 -6.9356 -13.03 0.389764 0 0 -610.291 PRESSURE: 674500 -11982.8 -217.645 -23.2275 -217.645 -12007.6 4.97302 -21.5516 -9.60267 -13249.8 GPRESSURE: 674500 329.681 -93.746 29.2163 -33.022 442.323 -127.691 -124.114 -13.3254 -1214.92 PRESSAVG: 674500 473.465 -122.008 45.9697 -122.008 644.839 54.4342 54.9528 37.9513 -1085.84 GPRESSAVG: 674500 480.144 -125.869 50.6962 -125.035 650.165 47.6524 55.4804 29.8114 -1093.62 ENERGY: 674500 6349.7946 12373.2922 5039.1506 258.9218 -113169.3556 957.7581 4.8038 0.0000 35002.7500 -53182.8844 306.6723 -88185.6344 -52996.0855 308.9965 -12413.3853 -147.6377 455126.2956 10.8201 12.2294 SMD 674600 -7.19397 -12.8893 0.714102 0 0 -723.312 PRESSURE: 674600 -11739.4 -476.604 -277.686 -476.604 -11716.1 39.9566 -261.151 26.5177 -12822.9 GPRESSURE: 674600 507.778 -198.156 -189.478 -265.706 712.226 -35.2646 -191.787 -66.4487 -670.531 PRESSAVG: 674600 588.687 -134.02 42.8253 -134.02 571.237 -9.34493 55.9457 -28.2497 -1098.51 GPRESSAVG: 674600 577.414 -131.093 39.2612 -129.75 568.147 -9.44641 57.6008 -21.624 -1097.2 ENERGY: 674600 6432.1937 12180.8431 5076.3746 240.5359 -113563.2044 1230.2315 5.9405 0.0000 35200.8522 -53196.2328 308.4080 -88397.0850 -53019.5751 308.5679 -12092.8025 183.1576 455134.4889 20.4717 16.1219 SMD 674700 -7.1927 -12.6363 0.767392 0 0 -742.172 PRESSURE: 674700 -12214.3 -324.159 -247.939 -324.159 -11782.3 -97.1356 -230.31 -100.705 -13021.4 GPRESSURE: 674700 203.069 -154 63.2082 -93.6754 577.989 -164.376 137.725 -241.98 -1136.55 PRESSAVG: 674700 593.447 -143.91 32.9082 -143.91 522.338 34.2253 47.1735 25.5136 -1159.67 GPRESSAVG: 674700 600.634 -149.661 47.3701 -146.737 514.669 39.8663 40.7614 26.7897 -1160.83 ENERGY: 674700 6467.1502 12218.8679 5069.5810 254.2199 -113754.6606 1445.0605 5.0151 0.0000 35204.2497 -53090.5162 308.4377 -88294.7659 -52902.2082 308.9278 -12339.3486 -118.4981 455335.0536 -14.6297 -15.1749 SMD 674800 -6.89666 -13.009 0.179047 0 0 -538.131 PRESSURE: 674800 -11667 -204.298 -122.153 -204.298 -11466.7 199.751 -100.321 192.356 -13462.1 GPRESSURE: 674800 689.346 -121.158 -79.3487 -148.229 930.774 219.291 169.348 245.217 -1358.99 PRESSAVG: 674800 587.896 -50.1012 18.6409 -50.1012 646.545 -62.1016 36.4552 -70.2744 -1169.64 GPRESSAVG: 674800 583.547 -40.3319 8.27713 -58.4508 644.463 -67.0178 51.714 -72.7404 -1168.93 ENERGY: 674800 6423.5013 12213.9318 5034.4485 242.5494 -113447.2209 1222.5721 4.9301 0.0000 35244.9832 -53060.3045 308.7946 -88305.2877 -52867.7902 308.2385 -12198.6033 87.0444 457058.7264 21.5992 19.6933 SMD 674900 -6.74987 -13.0728 0.282988 0 0 -574.587 PRESSURE: 674900 -11931.6 158.667 -9.23243 158.667 -11940 83.9041 8.3669 71.5026 -13680.9 GPRESSURE: 674900 332.985 -46.421 14.8721 61.933 164.548 429.086 49.3636 182.022 -1772.38 PRESSAVG: 674900 469.331 -70.1134 -46.9302 -70.1134 606.897 -9.20451 -28.6208 -17.2998 -1096.33 GPRESSAVG: 674900 464.46 -88.6689 -48.1877 -67.8311 616.794 0.733882 -31.0893 -23.3301 -1096.83 ENERGY: 674900 6457.0925 12148.1961 5064.8879 244.2242 -113254.8283 1049.5715 2.7898 0.0000 35167.9659 -53120.1002 308.1198 -88288.0661 -52933.4547 309.4707 -12517.5017 -424.9495 457022.4317 -6.7008 -5.1911 SMD 675000 -7.08263 -12.9046 0.513119 0 0 -654.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 675000 -11334 -9.68552 -498.419 -9.68552 -11676.6 15.2291 -482.954 11.2824 -13941 GPRESSURE: 675000 972.375 -156.681 -243.528 15.5753 539.767 -52.711 -275.799 -43.4782 -1978.75 PRESSAVG: 675000 560.948 -69.452 13.8543 -69.452 611.437 71.05 28.9829 64.7237 -1156.66 GPRESSAVG: 675000 558.67 -61.7226 16.5074 -69.0949 613.131 63.6262 21.0916 69.8101 -1152.88 TIMING: 675000 CPU: 15404.5, 0.0227942/step Wall: 15404.5, 0.0227942/step, 33.7164 hours remaining, 176.097656 MB of memory 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 6380.1659 12097.2305 5022.7042 260.6243 -113101.8043 1023.0304 2.9503 0.0000 35160.7112 -53154.3873 308.0563 -88315.0986 -52956.9983 308.2055 -12317.2001 -155.5362 455788.1523 5.2412 6.3079 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 -7.16095 -13.1946 0.40293 0 0 -616.949 PRESSURE: 675100 -11859.3 93.9132 -256.541 93.9132 -11572.2 -49.6775 -249.73 -67.8693 -13002.1 GPRESSURE: 675100 477.493 -52.6201 -252.76 35.1325 743.933 -166.83 -153.875 -5.13479 -929.558 PRESSAVG: 675100 533.266 -34.0036 -9.19248 -34.0036 590.726 63.5853 -0.380464 51.0282 -1158.11 GPRESSAVG: 675100 539.146 -38.6719 -0.957649 -21.3414 592.976 56.9678 2.75894 52.1449 -1160.69 ENERGY: 675100 6374.9303 12239.3372 5011.9438 259.2916 -113518.0217 1293.0956 4.9517 0.0000 35152.5192 -53181.9524 307.9845 -88334.4716 -53001.4541 308.1530 -12144.5253 97.2895 454892.0762 -11.3735 -9.5235 SMD 675200 -6.94731 -13.165 0.488675 0 0 -647.084 PRESSURE: 675200 -11420.9 28.0553 -50.9688 28.0553 -12030.9 197.737 -36.1428 181.019 -12556.2 GPRESSURE: 675200 665.747 -85.2759 69.9381 -96.3397 442.883 5.90525 -41.9043 149.482 -848.672 PRESSAVG: 675200 637.13 -24.1032 4.13438 -24.1032 447.898 -33.24 14.7693 -50.1387 -1109.23 GPRESSAVG: 675200 628.454 -17.2633 8.55363 -37.6137 449.395 -28.0442 15.5046 -56.1875 -1106.1 ENERGY: 675200 6378.9418 12178.4534 5038.8289 252.2804 -113269.6806 1218.2334 3.3020 0.0000 35101.5182 -53098.1223 307.5377 -88199.6406 -52920.2538 309.0878 -12002.6708 86.6524 455973.5514 -8.0688 -9.4182 SMD 675300 -7.31965 -13.238 0.505873 0 0 -653.406 PRESSURE: 675300 -11959.6 124.344 263.089 124.344 -12251.8 66.2158 280.92 56.5894 -13109.9 GPRESSURE: 675300 267.131 15.8394 86.0549 -55.5221 314.854 -97.5033 4.4285 44.8311 -1325.28 PRESSAVG: 675300 507.718 18.3009 17.4554 18.3009 497.06 83.4629 36.1543 74.0518 -1017.41 GPRESSAVG: 675300 512.447 27.5672 7.76918 7.40915 496.856 74.9733 20.9225 88.9488 -1017.51 ENERGY: 675300 6452.5071 12177.6267 5072.1246 253.8193 -113195.0651 923.0642 3.5186 0.0000 35191.0200 -53121.3847 308.3218 -88312.4047 -52937.3547 308.7128 -12440.4209 -247.7662 457003.6678 -4.2112 -2.7340 SMD 675400 -6.71592 -13.0726 0.650614 0 0 -704.035 PRESSURE: 675400 -11663.3 141.339 145.553 141.339 -11464.7 244.465 167.318 215.912 -13037.2 GPRESSURE: 675400 701.161 177.615 -0.213097 187.649 1085.2 56.8913 114.547 145.614 -954.431 PRESSAVG: 675400 584.251 -118.351 21.6184 -118.351 567.281 31.6301 36.5467 14.1829 -1082.69 GPRESSAVG: 675400 593.633 -125.606 14.7623 -105.84 567.681 37.4653 46.3854 11.3103 -1088.81 ENERGY: 675400 6379.6664 12251.1339 4960.7682 267.3491 -113627.6957 1366.9330 5.0465 0.0000 35221.5828 -53175.2157 308.5896 -88396.7985 -52993.0408 309.2103 -12055.0646 277.3103 455792.2444 22.9469 24.1691 SMD 675500 -7.03574 -12.786 0.244698 0 0 -563.37 PRESSURE: 675500 -11488.7 -106.813 243.021 -106.813 -11729.1 93.5977 256.476 67.1593 -13101.3 GPRESSURE: 675500 980.456 30.4396 239.128 -133.645 823.939 24.6518 275.117 -168.5 -846.966 PRESSAVG: 675500 584.175 3.92622 86.0214 3.92622 587.553 9.59543 102.294 -17.3085 -1220.72 GPRESSAVG: 675500 578.347 -6.35275 93.4422 3.21647 585.635 11.7687 107.445 -11.0953 -1224.02 ENERGY: 675500 6418.2967 12304.8438 4988.2798 257.1454 -113582.6824 1369.2279 5.0950 0.0000 35094.8666 -53144.9272 307.4794 -88239.7938 -52971.0783 308.5540 -12106.3849 319.1431 455437.9253 -16.3291 -20.0134 SMD 675600 -6.8228 -13.0053 0.0521251 0 0 -496.818 PRESSURE: 675600 -11351.3 28.7659 186.102 28.7659 -11944.1 129.459 199.283 107.467 -13888.3 GPRESSURE: 675600 846.515 -239.766 221.1 -202.112 397.799 72.0957 253.216 9.34023 -1731.99 PRESSAVG: 675600 638.425 -110.508 115.926 -110.508 648.431 18.198 129.494 -5.53834 -1247.49 GPRESSAVG: 675600 634.579 -100.745 114.632 -118.541 642.727 16.2769 130.574 -9.97131 -1240.09 ENERGY: 675600 6423.5529 12270.8307 5059.8795 260.2132 -113272.1869 1227.7769 2.8320 0.0000 34960.5141 -53066.5875 306.3023 -88027.1017 -52888.7454 308.3202 -12394.5744 -162.5598 456779.3481 13.1233 12.4065 SMD 675700 -6.82317 -12.3614 0.573928 0 0 -678.437 PRESSURE: 675700 -12045.6 469.904 -57.6957 469.904 -12091.9 -28.4533 -54.6327 -44.434 -13426.6 GPRESSURE: 675700 241.444 227.46 119.865 217.963 272.133 -73.0885 42.2657 -177.865 -1694.88 PRESSAVG: 675700 652.703 -71.2076 251.048 -71.2076 557.573 63.4576 256.767 45.0928 -1190.14 GPRESSAVG: 675700 645.521 -71.2923 248.516 -63.077 560.188 57.053 254.734 23.8808 -1189.42 ENERGY: 675700 6412.5200 12103.6205 4992.0797 243.6153 -113128.0256 1118.1118 2.9575 0.0000 35104.2167 -53150.9042 307.5613 -88255.1209 -52968.2304 308.5774 -12521.3600 -393.7674 456460.6363 6.7106 5.4298 SMD 675800 -7.27534 -12.8675 0.270746 0 0 -573.461 PRESSURE: 675800 -11929.2 241.965 311.787 241.965 -11506.2 -59.9 323.915 -75.0165 -13392.3 GPRESSURE: 675800 473.374 80.4786 222.177 87.8064 862.79 -61.936 454.996 -186.866 -1703.87 PRESSAVG: 675800 568.001 5.29398 208.221 5.29398 537.449 -26.1367 216.202 -41.3994 -1162.35 GPRESSAVG: 675800 565.527 -6.4947 212.74 8.64614 538.144 -19.5677 215.455 -32.182 -1167.48 ENERGY: 675800 6344.3224 12360.4974 5037.0384 243.8020 -113588.2017 1331.4897 6.0775 0.0000 35095.4560 -53169.5183 307.4846 -88264.9743 -52977.7356 308.1641 -12275.9235 -122.5677 455901.8405 -18.9681 -21.2682 SMD 675900 -7.31321 -12.9967 0.114213 0 0 -519.43 PRESSURE: 675900 -11299.5 -224.12 67.2367 -224.12 -11777.6 128.933 75.5528 103.374 -12992.8 GPRESSURE: 675900 762.267 -142.697 13.6642 -281.117 561.126 -75.2857 31.5475 -248.721 -1234.45 PRESSAVG: 675900 491.44 -165.423 146.583 -165.423 657.41 59.6004 156.991 41.9566 -1188.31 GPRESSAVG: 675900 493.549 -148.467 150.176 -166.787 658.238 49.9589 153.864 36.3346 -1186.34 ENERGY: 675900 6380.3802 12168.7565 5038.0007 256.6754 -113647.2397 1402.2457 5.8598 0.0000 35354.8724 -53040.4490 309.7574 -88395.3214 -52853.1457 309.3689 -12023.3301 29.6476 454851.9587 -13.1537 -11.5175 SMD 676000 -7.18132 -12.5987 0.693793 0 0 -721.12 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 676000 -11980.1 -316.125 381.693 -316.125 -11236.3 -238.609 390.948 -257.27 -13397.6 GPRESSURE: 676000 144.814 -101.071 400.707 -195.415 468.912 -325.109 298.28 -305.049 -1475.84 PRESSAVG: 676000 598.835 -121.536 188.731 -121.536 576.156 -108.253 197.504 -131.079 -1138.49 GPRESSAVG: 676000 603.76 -115.508 185.384 -114.337 580.152 -101.671 198.661 -116.448 -1139.6 TIMING: 676000 CPU: 15427.3, 0.0228565/step Wall: 15427.3, 0.0228565/step, 33.8022 hours remaining, 176.097656 MB of memory 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 6330.7259 12326.6423 5083.5041 242.6263 -113064.2352 945.1438 3.8720 0.0000 35069.5047 -53062.2161 307.2572 -88131.7208 -52870.2155 309.1520 -12204.6289 -287.3705 457052.2987 12.1685 14.7707 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 -6.86772 -12.973 0.209276 0 0 -553.149 PRESSURE: 676100 -11747.3 -199.305 23.911 -199.305 -11409.5 -530.736 31.8053 -548.454 -13571 GPRESSURE: 676100 347.912 -6.25629 -5.30528 5.92026 948.03 -326.679 -6.45229 -478.918 -1290.44 PRESSAVG: 676100 427.661 -129.956 203.44 -129.956 654.414 -196.384 214.748 -216.166 -1107.37 GPRESSAVG: 676100 439.82 -138.991 208.328 -139.169 645.679 -192.54 205.977 -208.541 -1097.7 ENERGY: 676100 6323.8947 12310.2255 5036.6642 240.1816 -113690.4989 1443.2099 3.2069 0.0000 35321.5815 -53011.5346 309.4657 -88333.1162 -52838.2678 308.6207 -12242.6271 1.8342 455597.2586 -8.4302 -4.0677 SMD 676200 -6.74419 -12.9345 0.254353 0 0 -569.156 PRESSURE: 676200 -11392.6 72.0954 572.624 72.0954 -11018.1 -300.224 578.806 -317.701 -12977.4 GPRESSURE: 676200 1078.52 129.274 367.231 147.419 1286.53 -176.082 357.304 -142.972 -696.144 PRESSAVG: 676200 564.16 -44.0761 187.356 -44.0761 647.074 -55.9549 192.779 -74.4066 -1176.44 GPRESSAVG: 676200 562.47 -43.5804 186.046 -34.6302 652.143 -56.5172 198.89 -86.6719 -1180.43 ENERGY: 676200 6355.9521 12311.6997 5018.0440 255.4915 -113494.0422 1443.3118 2.6581 0.0000 35196.6879 -52910.1971 308.3715 -88106.8849 -52736.8100 309.9816 -11796.0200 556.3003 455839.7616 11.5977 11.3956 LDB: ============= START OF LOAD BALANCING ============== 15440.6 LDB: ============== END OF LOAD BALANCING =============== 15440.6 SMD 676300 -7.2079 -12.7194 0.480102 0 0 -647.927 PRESSURE: 676300 -12479.5 27.9152 -17.2707 27.9152 -11945 -330.964 -4.70511 -341.034 -13276.7 GPRESSURE: 676300 148.92 128.823 -278.232 166.365 304.154 -29.4108 -60.7525 -258.314 -1131.08 PRESSAVG: 676300 573.304 -49.7778 45.1115 -49.7778 676.177 -127.745 54.4668 -141.497 -1203.03 GPRESSAVG: 676300 573.886 -52.2946 39.4416 -65.4113 669.271 -126.201 56.7312 -138.417 -1201.6 ENERGY: 676300 6286.2674 12189.7037 4970.2144 229.8715 -113405.2685 1385.9807 3.3923 0.0000 35332.2254 -53007.6131 309.5590 -88339.8385 -52817.7928 309.8340 -12567.0586 -226.0032 457594.0043 15.4846 13.8521 LDB: ============= START OF LOAD BALANCING ============== 15442.8 LDB: TIME 15442.8 LOAD: AVG 1.56332 MAX 1.61054 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28365 LDB: TIME 15442.8 LOAD: AVG 1.56332 MAX 1.61054 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28365 LDB: ============== END OF LOAD BALANCING =============== 15442.8 SMD 676400 -6.86823 -12.8899 0.693989 0 0 -722.578 PRESSURE: 676400 -11592 1.54178 73.9091 1.54178 -10953.7 -102.277 92.3627 -115.709 -13515.7 GPRESSURE: 676400 678.924 -83.7029 -8.45893 -8.27073 997.477 -143.904 -74.2011 -266.854 -1329.04 PRESSAVG: 676400 635.732 -26.7761 67.1715 -26.7761 629.841 -52.5685 83.0245 -65.5929 -1198.07 GPRESSAVG: 676400 627.323 -26.1732 77.2175 -15.513 630.212 -54.1617 75.9924 -80.2762 -1202.89 ENERGY: 676400 6278.8675 12332.3982 5055.6156 259.2255 -113310.7688 1313.0469 4.3756 0.0000 35092.7076 -52974.5319 307.4605 -88067.2395 -52792.1230 309.5151 -12020.4781 115.7869 455990.6198 22.5022 18.2156 SMD 676500 -6.9724 -12.7328 0.947525 0 0 -811.002 PRESSURE: 676500 -11684 232.313 321.638 232.313 -11309.4 -106.163 335.18 -121.055 -13528.4 GPRESSURE: 676500 913.601 -15.7109 74.1257 -7.95718 842.686 -28.0219 133.692 92.8276 -1098.14 PRESSAVG: 676500 621.356 39.7151 18.6313 39.7151 714.966 -167.188 35.5427 -182.411 -1291.84 GPRESSAVG: 676500 623.748 30.6379 14.3418 25.6435 715.556 -167.729 44.239 -172.502 -1293.67 ENERGY: 676500 6370.5517 12142.0640 5061.1978 247.0690 -113440.0071 1269.8694 5.4330 0.0000 35406.2786 -52937.5434 310.2078 -88343.8220 -52749.4011 309.9355 -12173.9341 219.3836 455322.4510 14.8286 15.2118 SMD 676600 -6.82234 -12.9151 0.62261 0 0 -698.476 PRESSURE: 676600 -11772.9 -28.8582 -8.52906 -28.8582 -11519 -83.8166 12.1323 -98.4056 -13487.4 GPRESSURE: 676600 552.002 -70.9803 14.2516 -58.3355 359.355 -36.9779 45.866 -10.6709 -1259.45 PRESSAVG: 676600 580.825 68.334 32.423 68.334 596.313 -53.8077 47.0928 -70.1498 -1242.62 GPRESSAVG: 676600 570.108 75.61 23.4558 72.7268 600.904 -50.1724 48.4554 -69.2664 -1236.18 ENERGY: 676600 6371.5230 12260.8135 5055.0218 250.4598 -113124.1663 980.3632 5.4247 0.0000 35249.6597 -52950.9007 308.8356 -88200.5604 -52767.9189 309.8716 -12259.7665 -116.0316 456744.3570 -21.8274 -21.7218 SMD 676700 -7.05115 -12.8035 0.560135 0 0 -677.12 PRESSURE: 676700 -11386 -117.588 -102.815 -117.588 -11103.7 75.0056 -81.3246 54.3624 -13571 GPRESSURE: 676700 830.392 121.821 188.464 -53.0742 585.923 114.13 75.7975 19.37 -1185.58 PRESSAVG: 676700 643.654 118.254 -31.9003 118.254 632.637 -48.2521 -12.3824 -65.3622 -1241.08 GPRESSAVG: 676700 657.434 115.138 -33.7146 128.686 624.556 -44.8686 -13.0457 -63.2712 -1245.55 ENERGY: 676700 6383.6397 12301.3968 5060.1965 258.4446 -113325.6462 1085.8745 5.8023 0.0000 35226.0832 -53004.2086 308.6290 -88230.2918 -52820.4026 309.0811 -12020.2343 76.9101 455578.2437 11.7373 12.1459 SMD 676800 -7.11136 -13.1984 0.28674 0 0 -582.491 PRESSURE: 676800 -12280.9 162.376 -383.853 162.376 -11472.7 29.0589 -354.886 12.541 -13847.4 GPRESSURE: 676800 253.595 127.129 -136.347 -39.0346 672.538 -22.0068 -114.015 106.386 -1388.92 PRESSAVG: 676800 665.419 113.481 29.1778 113.481 709.135 -97.5302 53.8746 -114.077 -1401.25 GPRESSAVG: 676800 662.748 116.929 40.9302 111.721 723.664 -102.987 51.7117 -115.146 -1403.23 ENERGY: 676800 6361.6959 12237.4009 5036.7630 246.8642 -113543.0959 1147.1693 7.4189 0.0000 35447.4735 -53058.3103 310.5687 -88505.7837 -52875.1702 309.9863 -12533.6625 -154.2635 455744.4562 -8.8996 -5.6058 SMD 676900 -6.75585 -12.7886 0.622249 0 0 -699.393 PRESSURE: 676900 -11992.2 306.499 -133.669 306.499 -11826.5 -112.87 -110.486 -126.407 -13608.6 GPRESSURE: 676900 417.334 201.145 -27.7108 -10.5394 682.985 -111.774 52.6533 29.7091 -1343.77 PRESSAVG: 676900 573.992 -27.8516 -69.5925 -27.8516 626.367 -64.5467 -44.3146 -78.9522 -1211.14 GPRESSAVG: 676900 575.217 -33.8382 -67.364 -34.1475 611.51 -61.168 -38.8621 -81.2746 -1206.1 ENERGY: 676900 6396.7659 12323.1789 5034.8255 252.2178 -113443.4886 1241.4755 4.8464 0.0000 35076.5488 -53113.6299 307.3189 -88190.1786 -52928.8468 309.1397 -12475.7708 -81.1509 456157.7249 -3.5935 -6.4589 SMD 677000 -6.88296 -13.2238 0.272106 0 0 -578.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 677000 -11526.9 26.0602 -348.949 26.0602 -11227.1 -231.997 -324.12 -243.655 -13058.2 GPRESSURE: 677000 804.08 -73.688 -75.6746 -210.821 944.346 -56.1833 -215.128 -66.4429 -990.515 PRESSAVG: 677000 678.298 -23.2358 -32.7397 -23.2358 663.475 11.5041 -8.94754 -2.09834 -1269.19 GPRESSAVG: 677000 666.15 -19.7633 -44.8477 -23.9362 674.437 14.5918 -2.80996 4.11999 -1272.9 TIMING: 677000 CPU: 15450.2, 0.022834/step Wall: 15450.2, 0.022834/step, 33.7626 hours remaining, 176.097656 MB of memory 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 6405.1723 12184.0124 5014.4897 236.9723 -113509.8349 1404.3664 5.0277 0.0000 35175.2296 -53084.5644 308.1835 -88259.7940 -52895.5828 308.8872 -11937.4020 252.6369 455941.0937 24.1944 22.5609 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 -6.62113 -13.0385 0.509168 0 0 -660.804 PRESSURE: 677100 -11533 -48.8501 -229.861 -48.8501 -11804.8 -119.907 -213.457 -143.993 -13091.2 GPRESSURE: 677100 637.122 -386.743 200.602 -272.464 256.293 -59.4973 -156.24 -133.826 -1233.57 PRESSAVG: 677100 596.351 -19.4203 -27.0038 -19.4203 597.874 -86.6961 -11.2782 -102.875 -1197.92 GPRESSAVG: 677100 607.615 -11.2634 -6.41035 -17.7586 593.57 -103.251 -25.3624 -97.776 -1202.74 ENERGY: 677100 6366.7140 12366.7453 4952.6074 263.8661 -113461.0292 1303.9819 3.3004 0.0000 35184.9713 -53018.8427 308.2688 -88203.8140 -52840.6050 309.5198 -12142.9855 -113.3846 456341.4714 -1.2331 -0.5181 SMD 677200 -7.17327 -13.2933 0.292973 0 0 -586.046 PRESSURE: 677200 -11637.8 119.578 -92.7982 119.578 -11515.3 -320.661 -76.2539 -333.682 -13095.4 GPRESSURE: 677200 689.561 133.709 72.9208 93.4505 753.898 -204.093 103.932 -387.682 -865.944 PRESSAVG: 677200 627.434 -35.1016 107.367 -35.1016 580.864 -33.542 122.058 -49.9901 -1237.15 GPRESSAVG: 677200 624.835 -30.0823 95.8588 -38.1222 584.879 -32.8406 128.692 -63.7045 -1225.29 ENERGY: 677200 6392.0720 12249.0903 5014.6910 252.9313 -113360.0887 1244.3102 4.6788 0.0000 35221.0573 -52981.2580 308.5850 -88202.3152 -52795.3979 308.8837 -12082.8190 192.5053 456752.6120 -9.6185 -5.1928 SMD 677300 -7.25136 -13.0731 0.490097 0 0 -654.873 PRESSURE: 677300 -11758.3 -6.17641 -215.746 -6.17641 -12425.1 -165.421 -201.532 -163.583 -13637.4 GPRESSURE: 677300 505.289 -32.8921 292.186 83.1695 225.013 -111.374 -33.8626 -7.99208 -1328.83 PRESSAVG: 677300 625.54 -8.90526 84.9428 -8.90526 504.626 -95.4281 101.695 -103.988 -1142.38 GPRESSAVG: 677300 622.671 -14.6622 88.8311 -10.1144 506.208 -87.1925 95.0602 -106.817 -1150.4 ENERGY: 677300 6315.1847 12392.1524 5004.2451 253.3023 -113086.7203 1051.6174 2.7545 0.0000 35033.6829 -53033.7810 306.9433 -88067.4638 -52856.6108 309.4181 -12606.9673 -199.5100 457091.8072 -4.0709 -7.1735 SMD 677400 -7.23159 -13.459 0.344321 0 0 -604.579 PRESSURE: 677400 -12085 70.8746 2.22656 70.8746 -12426 117.096 15.024 116.892 -13316.6 GPRESSURE: 677400 450.311 -10.0578 257.929 -153.091 546.222 -98.3214 19.7735 -2.71917 -1165.76 PRESSAVG: 677400 673.843 1.70592 71.3628 1.70592 470.048 -130.688 83.692 -127.5 -1129.29 GPRESSAVG: 677400 670.107 1.37204 55.4042 8.16234 471.36 -132.585 86.0109 -121.241 -1138.14 ENERGY: 677400 6377.4466 12224.2889 4996.2675 238.3316 -112985.5847 1041.7477 2.5627 0.0000 35108.8427 -52996.0969 307.6018 -88104.9397 -52813.9510 308.3882 -12609.2092 -56.4078 456455.9032 4.8671 1.1085 SMD 677500 -6.84106 -13.1663 0.589119 0 0 -689.968 PRESSURE: 677500 -11739.6 94.1155 227.802 94.1155 -12346.8 -100.385 242.291 -103.861 -13116.5 GPRESSURE: 677500 364.968 -22.3388 51.7989 98.0802 71.4566 61.7026 243.302 -45.1191 -1183.55 PRESSAVG: 677500 708.375 10.0411 79.3094 10.0411 556.05 -126.584 94.3421 -126.893 -1133.17 GPRESSAVG: 677500 702.158 13.4383 85.165 -0.364789 546.893 -126.184 89.6805 -125.967 -1125.88 ENERGY: 677500 6290.8418 12298.0044 5040.8741 259.8968 -112851.4345 884.2188 3.7997 0.0000 35002.7195 -53071.0794 306.6721 -88073.7989 -52884.1425 308.5191 -12400.9567 -249.0409 456583.0276 43.7524 41.0582 SMD 677600 -7.01807 -13.2869 0.465865 0 0 -647.497 PRESSURE: 677600 -11102.2 -373.38 59.3269 -373.38 -11541.3 -29.0907 79.4644 -43.0084 -13053.4 GPRESSURE: 677600 734.892 -234.257 -6.94337 -227.425 637.095 -156.666 40.8755 -118.441 -1191.68 PRESSAVG: 677600 541.085 77.9465 59.5779 77.9465 444.465 -95.5717 74.0272 -105.062 -1083.22 GPRESSAVG: 677600 539.173 76.472 59.2193 83.7061 436.671 -97.5653 77.8836 -108.194 -1074.85 ENERGY: 677600 6365.5006 12208.3732 4934.9754 256.1799 -112807.3114 788.9015 5.0646 0.0000 35233.2452 -53015.0710 308.6918 -88248.3162 -52827.9007 308.4624 -11898.9549 60.1015 456083.8855 -32.5564 -33.0018 SMD 677700 -7.12466 -13.2386 0.575691 0 0 -685.998 PRESSURE: 677700 -11074 69.8242 -75.3595 69.8242 -11488.7 292.719 -56.8028 287.568 -13358.6 GPRESSURE: 677700 714.154 13.8047 -3.70717 -0.754523 645.841 -26.5512 175.5 32.5828 -1482.04 PRESSAVG: 677700 669.991 10.8376 58.2415 10.8376 458.98 -34.0922 80.7689 -48.0108 -1201.9 GPRESSAVG: 677700 684.162 -0.80264 73.5122 21.7255 462.133 -26.3604 65.1885 -45.6702 -1201.97 ENERGY: 677700 6403.8691 12152.4392 4997.5192 258.4365 -112880.2100 888.7691 2.8803 0.0000 35152.5590 -53023.7376 307.9849 -88176.2967 -52836.5759 307.8671 -11973.7783 -40.6833 455572.2431 -24.3093 -18.5588 SMD 677800 -7.06887 -13.5066 0.333046 0 0 -602.051 PRESSURE: 677800 -11006.7 113.758 -364.447 113.758 -11368.9 0.501889 -357.989 -10.3563 -13184.3 GPRESSURE: 677800 602.589 175.204 -52.8246 100.252 630.587 -207.03 -67.6873 -119.206 -1142.13 PRESSAVG: 677800 645.751 -22.7751 140.288 -22.7751 554.418 -56.9825 151.532 -64.6018 -1249.78 GPRESSAVG: 677800 650.563 -16.158 123.706 -30.4394 552.583 -57.6909 164.982 -61.8663 -1246.83 ENERGY: 677800 6346.6651 12285.0707 5013.7030 246.9533 -113267.4011 1112.6361 2.4198 0.0000 35217.2295 -53042.7235 308.5515 -88259.9530 -52854.5693 308.7870 -11853.2949 30.3482 454686.7954 -16.5386 -14.5629 SMD 677900 -7.03806 -13.4235 0.495132 0 0 -658.707 PRESSURE: 677900 -10787.2 -104.747 -129.849 -104.747 -10770.9 -21.0975 -118.467 -29.3075 -13046 GPRESSURE: 677900 1272.04 -85.0457 88.9913 -143.187 1275.55 -15.8944 -98.821 43.686 -786.09 PRESSAVG: 677900 630.776 12.7414 -47.307 12.7414 598.111 13.4041 -38.6102 3.22516 -1158.49 GPRESSAVG: 677900 630.421 9.82963 -41.1699 16.4629 612.395 11.6732 -42.9705 3.68399 -1160.38 ENERGY: 677900 6462.8071 12208.7139 5059.8700 274.6209 -113359.3825 1128.0579 1.8069 0.0000 35168.9583 -53054.5475 308.1285 -88223.5058 -52869.3482 309.0406 -11534.7023 587.1688 454098.4584 23.4671 27.4781 SMD 678000 -6.78608 -13.0771 0.638819 0 0 -708.97 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 678000 -12503.7 173.198 -170.26 173.198 -12222.2 330.404 -164.31 326.863 -14242.2 GPRESSURE: 678000 179.094 355.459 -30.8005 210.97 194.833 396.648 -11.1543 251.317 -1867.07 PRESSAVG: 678000 725.253 34.4284 -86.0068 34.4284 575.351 2.27189 -74.8482 -4.61727 -1260.59 GPRESSAVG: 678000 723.907 36.8764 -79.7146 27.6083 578.866 0.140271 -74.7914 -18.5238 -1258.77 TIMING: 678000 CPU: 15473.1, 0.0229027/step Wall: 15473.1, 0.0229027/step, 33.8578 hours remaining, 176.097656 MB of memory 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 6474.9208 12209.4960 5019.2606 246.9157 -113077.2791 975.3379 1.2063 0.0000 35077.4456 -53072.6962 307.3268 -88150.1418 -52892.6798 309.3261 -12989.3521 -497.7150 454386.8394 13.3394 14.6674 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 -6.96047 -13.2938 0.528371 0 0 -670.949 PRESSURE: 678100 -12114.8 98.7146 -32.7206 98.7146 -11569.3 -373.448 -20.7328 -377.63 -13654.1 GPRESSURE: 678100 384.369 272.087 -13.7415 135.721 952.621 -289.051 -323.229 -253.792 -1480.5 PRESSAVG: 678100 584.319 20.2662 112.223 20.2662 618.136 -4.34474 119.51 -8.26494 -1150.04 GPRESSAVG: 678100 582.532 15.6668 104.608 27.9062 617.12 -2.16477 128.669 -5.13198 -1162.53 ENERGY: 678100 6367.7966 12346.3142 5014.1219 256.4836 -113505.0248 1237.0026 1.4717 0.0000 35129.0649 -53152.7693 307.7790 -88281.8341 -52966.6841 309.1113 -12446.0860 -47.8376 455153.2740 17.4714 12.3729 SMD 678200 -6.94561 -13.3142 0.601529 0 0 -696.711 PRESSURE: 678200 -11329.6 -92.9036 84.0302 -92.9036 -11338.7 -130.75 97.556 -140.569 -13260.8 GPRESSURE: 678200 1064.39 -104.877 -17.5143 -106.902 903.482 229.713 172.597 20.1665 -976.602 PRESSAVG: 678200 643.199 -54.5086 -15.8412 -54.5086 754.06 -46.2939 -3.77227 -50.6871 -1392.14 GPRESSAVG: 678200 638.709 -49.3072 -15.0047 -60.483 738.191 -45.9958 -16.4706 -41.36 -1374.13 ENERGY: 678200 6389.2975 12325.2614 4999.0032 237.3799 -113484.3782 1145.6016 2.3866 0.0000 35293.4268 -53092.0211 309.2191 -88385.4480 -52904.8282 308.6832 -11976.3729 330.4241 454460.8845 1.7069 0.9235 SMD 678300 -7.09138 -13.2356 0.99782 0 0 -834.727 PRESSURE: 678300 -12154.9 -45.0938 -303.979 -45.0938 -11761 -116.215 -295.894 -113.282 -13340.6 GPRESSURE: 678300 281.491 -151.903 -160.939 13.178 331.42 79.8037 -149.685 -59.8494 -1278.52 PRESSAVG: 678300 687.295 65.4834 27.6779 65.4834 549.649 112.963 38.7884 108.629 -1345.12 GPRESSAVG: 678300 686.511 69.1232 31.9819 61.6422 556.335 105.632 51.9454 109.151 -1352.12 ENERGY: 678300 6410.9705 12366.2508 4986.0851 243.2084 -113375.8213 1049.3729 1.6505 0.0000 35330.7479 -52987.5351 309.5460 -88318.2831 -52804.4560 308.5039 -12418.8423 -221.8710 455302.3387 -36.0582 -36.4235 SMD 678400 -6.96115 -13.3635 0.684361 0 0 -726.181 PRESSURE: 678400 -11897.7 382.723 -4.08304 382.723 -11295.6 28.8735 5.32161 31.4482 -13553.9 GPRESSURE: 678400 234.349 204.633 107.476 239.795 608.71 263.149 -10.8999 77.9417 -1358.67 PRESSAVG: 678400 573.658 82.5784 74.7173 82.5784 640.648 86.2517 80.9857 87.3934 -1164.67 GPRESSAVG: 678400 571.153 80.8886 69.7275 85.7849 643.926 92.7309 79.0166 79.8264 -1161.15 ENERGY: 678400 6416.4555 12292.7115 5025.5322 253.7654 -113438.3068 1181.8981 1.3164 0.0000 35229.8134 -53036.8144 308.6617 -88266.6278 -52846.1024 310.0348 -12249.0649 -171.8707 455660.3262 16.5455 17.9766 SMD 678500 -7.68202 -13.12 0.551733 0 0 -680.454 PRESSURE: 678500 -12225.7 185.799 -207.219 185.799 -12204 148.4 -197.008 143.456 -14267.2 GPRESSURE: 678500 85.8149 -6.05545 -70.0785 -95.1533 179.459 67.7059 225.712 36.3415 -1716.31 PRESSAVG: 678500 685.695 54.3725 15.6148 54.3725 576.578 14.1945 25.9445 15.3042 -1252.6 GPRESSAVG: 678500 695.636 57.7574 14.66 55.6085 575.64 7.45705 22.3564 20.5728 -1259.8 ENERGY: 678500 6347.3369 12311.3625 5074.8554 248.1253 -113291.9797 1015.1580 2.4279 0.0000 35266.5700 -53026.1438 308.9838 -88292.7137 -52838.6202 308.9652 -12898.9479 -483.6775 454846.7817 3.2247 3.8269 SMD 678600 -7.21019 -13.2258 0.533597 0 0 -674.501 PRESSURE: 678600 -11619.3 52.9847 -60.0956 52.9847 -11743.2 46.5971 -44.4256 46.627 -13056.2 GPRESSURE: 678600 852.794 28.8836 118.949 68.7793 436.555 -90.1224 79.0284 28.1587 -935.983 PRESSAVG: 678600 668.541 28.9455 30.9323 28.9455 609.678 86.8225 42.1643 84.75 -1189.01 GPRESSAVG: 678600 669.965 16.9332 33.0242 37.3778 601.477 92.1221 45.9584 82.9378 -1185.55 ENERGY: 678600 6368.7820 12307.7948 5008.5584 237.1964 -113075.6696 1023.9727 2.3376 0.0000 35132.6350 -52994.3928 307.8103 -88127.0278 -52809.3169 309.8668 -12139.5477 117.7888 455911.0095 29.7380 28.6291 SMD 678700 -6.87961 -13.0573 0.456899 0 0 -648.204 PRESSURE: 678700 -11509.9 42.52 137.889 42.52 -11751.5 -177.996 152.553 -167.717 -12889.6 GPRESSURE: 678700 744.732 -164.846 0.754615 -124.528 575.076 -108.635 171.354 69.6619 -794.422 PRESSAVG: 678700 732.319 26.6484 51.5956 26.6484 499.753 -25.2306 66.4965 -17.9383 -1196.55 GPRESSAVG: 678700 723.016 32.8766 62.2478 23.7843 506.149 -21.555 60.4559 -14.2209 -1197.64 ENERGY: 678700 6292.6948 12287.7893 4983.3669 243.7524 -113361.3905 1281.6520 2.2089 0.0000 35412.8532 -52857.0729 310.2654 -88269.9261 -52666.0701 309.6609 -12050.3318 175.1287 455428.7566 11.8406 10.5069 SMD 678800 -6.8692 -12.9872 0.189936 0 0 -555.81 PRESSURE: 678800 -11765.5 280.894 57.7055 280.894 -12125.8 220.091 75.5313 228.583 -13096.6 GPRESSURE: 678800 686.153 15.3499 82.1824 133.793 370.762 149.422 49.5111 238.149 -1039.62 PRESSAVG: 678800 549.779 -38.3549 72.8596 -38.3549 422.569 42.8181 88.9058 50.4506 -997.661 GPRESSAVG: 678800 547.928 -28.8639 56.9312 -42.1363 435.278 46.6126 97.8307 51.8214 -1002.46 ENERGY: 678800 6498.2644 12163.2062 5037.4298 252.7078 -113473.8585 1334.9316 3.0364 0.0000 35375.2667 -52809.0157 309.9361 -88184.2824 -52624.2288 310.7091 -12329.3023 5.7659 455416.9137 -8.4376 -6.4191 SMD 678900 -6.78737 -13.0769 0.455424 0 0 -648.386 PRESSURE: 678900 -11482.3 -233.184 18.0665 -233.184 -11940.6 330.449 34.6548 331.895 -12729.9 GPRESSURE: 678900 815.276 -127.425 69.6048 -264.357 87.7836 309.997 -5.98774 296.621 -937.044 PRESSAVG: 678900 691.687 -31.436 32.7468 -31.436 483.416 31.2236 48.3427 35.4749 -1086.82 GPRESSAVG: 678900 702.361 -30.8628 33.8037 -24.4643 474.198 18.6127 44.9819 39.752 -1094.45 ENERGY: 678900 6370.5515 12358.7684 5031.7931 265.0750 -113055.3734 1098.9920 2.7990 0.0000 35179.5264 -52747.8680 308.2211 -87927.3945 -52561.6123 309.7020 -12050.9067 -11.3280 456158.1777 29.4263 27.3687 SMD 679000 -7.13848 -13.2772 0.230782 0 0 -570.694 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 679000 -11383.6 -158.429 75.825 -158.429 -11663.7 8.99898 91.8257 15.0169 -13104.2 GPRESSURE: 679000 746.513 -233.529 123.076 126.351 573.709 74.1668 205.558 15.9499 -1038.31 PRESSAVG: 679000 749.351 -26.0822 10.8458 -26.0822 448.495 57.8381 29.1988 62.1749 -1150.08 GPRESSAVG: 679000 746.197 -35.7022 17.844 -34.812 437.582 64.0526 22.8525 59.3869 -1143.06 TIMING: 679000 CPU: 15496, 0.0229077/step Wall: 15496, 0.0229077/step, 33.8589 hours remaining, 176.097656 MB of memory 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 6390.5928 12322.3460 5040.9364 259.7058 -113142.2440 1096.1578 4.2176 0.0000 35371.1404 -52657.1472 309.8999 -88028.2876 -52472.3778 309.7809 -12050.4636 93.9692 455844.3620 15.9214 13.5714 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 -6.82355 -13.1273 0.665244 0 0 -721.972 PRESSURE: 679100 -11443.8 -418.151 355.43 -418.151 -11313.8 -109.286 373.803 -112.912 -12966.3 GPRESSURE: 679100 700.621 -344.699 277.734 -162.261 877.97 58.4656 276.903 -112.051 -982.428 PRESSAVG: 679100 680.616 -138.38 101.778 -138.38 435.823 90.2401 120.927 90.464 -1130.89 GPRESSAVG: 679100 676.318 -134.929 98.7329 -133.269 445.057 87.2738 118.201 83.3892 -1125.63 ENERGY: 679100 6398.6812 12194.4040 5031.5949 258.7990 -113162.1987 1128.0646 2.3544 0.0000 35375.8125 -52772.4881 309.9409 -88148.3006 -52585.9309 309.8256 -11907.9728 198.7209 456400.5271 -4.8165 -1.4183 SMD 679200 -7.21537 -13.4169 0.413455 0 0 -634.849 PRESSURE: 679200 -11629.7 -70.6579 -106.999 -70.6579 -11809.8 2.19584 -102.143 -5.05494 -13403.6 GPRESSURE: 679200 340.941 -145.598 17.8675 -40.148 102.234 54.9322 -0.434652 4.08717 -1590.79 PRESSAVG: 679200 675.98 -39.0088 97.7504 -39.0088 490.067 65.9995 107.782 66.2122 -1173.1 GPRESSAVG: 679200 681.122 -44.7298 87.5277 -46.0715 490.662 74.285 122.926 68.6253 -1180.72 ENERGY: 679200 6426.1122 12324.1181 4985.1800 256.5786 -112953.9169 1023.1831 1.8541 0.0000 35205.4313 -52731.4596 308.4481 -87936.8909 -52545.9394 309.9236 -12281.0270 -382.5382 456327.1194 -2.3509 -2.9800 SMD 679300 -7.00845 -12.9553 0.716609 0 0 -740.51 PRESSURE: 679300 -11703.9 -116.623 -208.526 -116.623 -11800.3 116.077 -212.581 113.382 -13683.8 GPRESSURE: 679300 689.572 57.4944 -49.8592 -131.196 701.023 172.911 -76.5929 9.83172 -1408.05 PRESSAVG: 679300 604.758 -85.1626 2.89639 -85.1626 602.843 32.7443 3.14198 29.5705 -1157.86 GPRESSAVG: 679300 601.814 -68.3924 8.23531 -72.1226 597.027 26.9104 -10.9132 22.5382 -1145.97 ENERGY: 679300 6329.7175 12290.2839 5036.6600 248.6544 -113012.2128 1149.5995 1.7827 0.0000 35241.1119 -52714.4029 308.7607 -87955.5148 -52525.7444 309.7501 -12395.9904 -5.8184 455631.5398 16.5815 17.6249 SMD 679400 -6.93126 -13.0848 0.292357 0 0 -593.475 PRESSURE: 679400 -11474.6 82.263 -44.2875 82.263 -11788 63.8163 -31.1858 62.3388 -13204.2 GPRESSURE: 679400 974.859 50.0005 80.4695 118.217 889.122 190.422 176.889 103.893 -978.891 PRESSAVG: 679400 661.502 -45.9289 22.463 -45.9289 393.527 20.8456 27.3751 13.511 -1148.98 GPRESSAVG: 679400 660.587 -52.9991 22.5729 -47.0686 408.169 21.3382 31.4197 17.9662 -1153.46 ENERGY: 679400 6307.5473 12238.7722 5060.8899 243.2110 -113432.9606 1281.3436 2.3760 0.0000 35525.8855 -52772.9351 311.2557 -88298.8206 -52578.5142 310.3299 -12155.5704 295.0298 454770.0495 -31.3165 -28.2355 SMD 679500 -7.31531 -12.7358 0.547357 0 0 -682.408 PRESSURE: 679500 -11381.2 -143.594 -204.673 -143.594 -11486.6 -268.03 -200.385 -276.948 -12715.9 GPRESSURE: 679500 954.312 223.908 -92.1251 -82.8172 899.102 -241.326 -34.9173 -59.1566 -782.743 PRESSAVG: 679500 563.638 -42.4259 9.17503 -42.4259 679.23 -46.0771 19.6159 -52.4078 -1219.93 GPRESSAVG: 679500 563.102 -42.0559 6.90646 -45.4843 667.808 -49.4321 22.838 -58.3593 -1225.89 ENERGY: 679500 6415.4901 12307.5750 4991.2745 242.2016 -113215.0534 1318.1177 4.3004 0.0000 35128.0738 -52808.0202 307.7703 -87936.0940 -52627.9848 310.7773 -11861.2272 356.8904 455103.7994 7.6447 1.6733 SMD 679600 -7.42984 -12.782 0.451803 0 0 -649.56 PRESSURE: 679600 -12295.3 85.6917 -349.502 85.6917 -11973.6 74.9664 -341.366 72.4071 -12770.8 GPRESSURE: 679600 128.962 61.7645 -245.665 176.564 700.012 45.5028 -111.456 151.604 -791.678 PRESSAVG: 679600 589.004 -7.58886 -15.4791 -7.58886 566.654 -24.638 -9.5089 -29.865 -1163.15 GPRESSAVG: 679600 580.852 -9.85897 -13.1167 -9.98912 567.415 -19.469 -7.67785 -27.8676 -1158.81 ENERGY: 679600 6348.3601 12267.4945 4962.6365 237.0472 -113060.2271 1125.9594 3.2654 0.0000 35271.5709 -52843.8931 309.0276 -88115.4640 -52662.1587 310.0353 -12346.5926 12.4322 455745.4210 -2.4984 -3.5129 SMD 679700 -7.52664 -12.6957 0.613685 0 0 -706.145 PRESSURE: 679700 -10580.2 -121.35 26.9377 -121.35 -11823.9 167.39 37.5959 146.197 -12905.2 GPRESSURE: 679700 1134.96 -112.493 142.507 -54.0225 725.369 13.1434 131.576 -2.71695 -840.36 PRESSAVG: 679700 485.037 -115.709 10.748 -115.709 515.842 20.3986 20.3691 8.77693 -1053.72 GPRESSAVG: 679700 488.131 -115.568 7.79882 -126.063 521.293 18.338 19.6106 16.5276 -1054.01 ENERGY: 679700 6364.5019 12250.9422 5023.8726 239.3765 -113380.5236 1342.9579 5.5276 0.0000 35288.8434 -52864.5015 309.1789 -88153.3449 -52674.4923 309.8536 -11769.7535 339.9906 455875.7713 -17.6126 -14.8630 SMD 679800 -7.2113 -13.1224 0.123468 0 0 -536.193 PRESSURE: 679800 -11563.6 77.2999 -463.444 77.2999 -12776.6 343.503 -450.895 323.825 -14296.6 GPRESSURE: 679800 282.604 -23.1927 -274.805 -16.1402 -365.779 134.905 -150.237 178.073 -2278.51 PRESSAVG: 679800 656.578 -116.338 100.513 -116.338 570.299 14.4748 109.573 -5.62653 -1183.96 GPRESSAVG: 679800 654.019 -121.674 97.8694 -113.912 574.545 13.8657 97.8623 -14.1825 -1190.07 ENERGY: 679800 6457.1981 12183.3271 4970.7430 258.6268 -113286.0069 1174.5704 6.6316 0.0000 35317.9561 -52916.9538 309.4340 -88234.9099 -52724.8182 309.9953 -12878.9001 -787.2298 456316.8203 14.3055 12.8316 SMD 679900 -7.14748 -12.7391 0.281349 0 0 -591.388 PRESSURE: 679900 -11972.6 -217.149 82.3544 -217.149 -11520.8 135.194 102.012 112.39 -13466.3 GPRESSURE: 679900 227.073 -227.169 41.4347 -162.042 625.566 -163.55 300.686 -7.83183 -1523.52 PRESSAVG: 679900 611.735 -11.9836 35.9499 -11.9836 619.742 11.32 52.963 -12.7512 -1129.64 GPRESSAVG: 679900 620.792 -17.1789 43.2305 -3.45558 609.97 12.7879 65.0952 -5.18957 -1126.31 ENERGY: 679900 6449.3813 12334.0417 5067.0849 233.7916 -113423.6325 1165.5342 5.9861 0.0000 35164.6826 -53003.1302 308.0911 -88167.8127 -52812.9593 309.8433 -12319.9053 -223.6255 455886.5649 33.9445 34.8155 SMDTITLE: TS CURRENT_POSITION FORCE SMD 680000 -6.88295 -12.8614 0.0818018 0 0 -522.413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 680000 -11485.2 -229.381 110.347 -229.381 -11648 -0.574458 128.162 -20.8314 -13313.2 GPRESSURE: 680000 549.974 -434.984 -65.5076 -144.518 840.377 -128.644 51.5019 65.7358 -1040.66 PRESSAVG: 680000 528.167 23.0915 102.072 23.0915 561.206 41.0681 121.018 21.2074 -1130.5 GPRESSAVG: 680000 528.547 24.5476 100.393 17.4946 561.855 31.0406 104.949 32.4955 -1123.07 TIMING: 680000 CPU: 15518.8, 0.0228606/step Wall: 15518.8, 0.0228606/step, 33.7829 hours remaining, 176.097656 MB of memory 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 6499.2540 12159.3150 5043.2454 248.8069 -113434.5222 1259.6346 3.5199 0.0000 35280.0300 -52940.7164 309.1017 -88220.7464 -52757.0134 309.4774 -12148.7970 116.5634 455126.3928 -13.7083 -10.8884 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 -7.18233 -13.0206 0.763689 0 0 -759.645 PRESSURE: 680100 -11653.7 253.885 -59.2305 253.885 -11443.4 134.498 -42.9586 121.273 -13728.2 GPRESSURE: 680100 467.103 -97.3679 3.29656 -32.3192 781.523 116.107 24.4331 61.002 -1309.89 PRESSAVG: 680100 571.373 -20.2183 -25.6972 -20.2183 568.196 46.058 -9.12554 27.1761 -1300.54 GPRESSAVG: 680100 570.859 -15.6911 -20.4151 -14.7811 563.515 54.6657 3.49806 20.6515 -1304.1 ENERGY: 680100 6440.1743 12293.3841 4971.8307 233.4521 -113178.2685 1013.2489 3.8283 0.0000 35322.3780 -52899.9720 309.4727 -88222.3500 -52715.6795 310.1458 -12275.1212 -20.4228 453857.0109 -53.6569 -56.5767 SMD 680200 -7.20145 -13.2061 0.616783 0 0 -708.958 PRESSURE: 680200 -11582 472.529 -112.785 472.529 -11929.4 -176.054 -98.904 -194.667 -13689.2 GPRESSURE: 680200 673.688 148.34 -5.60369 224.588 751.303 -45.3529 191.265 -37.9252 -1475.03 PRESSAVG: 680200 704.371 -65.8248 -58.3628 -65.8248 497.079 18.1695 -43.4797 1.81621 -1149.24 GPRESSAVG: 680200 702.435 -70.4458 -65.1908 -68.6767 500.466 10.6784 -43.6647 -9.71007 -1147.78 ENERGY: 680200 6446.1695 12225.2911 5010.2574 236.3044 -113162.7104 1088.0843 4.9335 0.0000 35397.6181 -52754.0520 310.1319 -88151.6701 -52569.3820 309.9446 -12400.1937 -16.6805 454043.0396 17.4042 18.3726 LDB: ============= START OF LOAD BALANCING ============== 15532.1 LDB: ============== END OF LOAD BALANCING =============== 15532.1 SMD 680300 -7.47975 -13.289 0.603202 0 0 -704.587 PRESSURE: 680300 -11508.5 139.827 -137.185 139.827 -11502.2 -148.051 -117.138 -169.895 -13763.8 GPRESSURE: 680300 772.704 105.543 -119.113 -101.639 903.363 -86.5274 -113.204 -245.89 -1577.28 PRESSAVG: 680300 693.276 -83.3469 17.3104 -83.3469 477.543 -10.1269 36.5127 -34.075 -1151.94 GPRESSAVG: 680300 685.59 -73.9949 17.4752 -88.5556 483.81 4.176 38.2202 -30.556 -1158.12 ENERGY: 680300 6340.4377 12354.8048 5013.6100 254.7662 -113344.8837 1198.7651 5.3661 0.0000 35432.4373 -52744.6964 310.4370 -88177.1337 -52560.9983 310.8102 -12258.1198 32.9288 455216.1181 6.2935 3.7614 LDB: ============= START OF LOAD BALANCING ============== 15534.3 LDB: TIME 15534.3 LOAD: AVG 1.55409 MAX 1.59722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27711 LDB: TIME 15534.3 LOAD: AVG 1.55409 MAX 1.59722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27711 LDB: ============== END OF LOAD BALANCING =============== 15534.3 SMD 680400 -6.8818 -13.0969 0.846492 0 0 -789.452 PRESSURE: 680400 -11468.3 204.295 127.812 204.295 -11373.3 285.806 152.933 261.133 -13277.6 GPRESSURE: 680400 869.438 25.4372 107.129 63.2096 606.443 100.891 174.914 163.699 -1185.39 PRESSAVG: 680400 584.082 -9.50936 41.2752 -9.50936 552.825 39.7571 65.7189 18.3529 -1104.9 GPRESSAVG: 680400 587.175 -4.84565 44.9677 -1.64387 540.181 27.2873 56.4203 23.3502 -1098.96 ENERGY: 680400 6443.8039 12249.5142 5033.2974 247.9708 -113186.3678 1276.8400 5.6899 0.0000 35148.3796 -52780.8719 307.9482 -87929.2515 -52594.8632 310.6253 -12039.7474 96.8310 455917.1075 10.6694 9.4655 SMD 680500 -7.28547 -13.0709 0.451187 0 0 -652.473 PRESSURE: 680500 -11920.1 261.589 64.3817 261.589 -11750.1 -7.39614 83.4613 -39.2005 -13275.5 GPRESSURE: 680500 33.8251 83.1063 138.332 59.273 87.0625 -28.7345 124.026 73.0125 -1511.31 PRESSAVG: 680500 622.456 -45.0226 57.2267 -45.0226 447.184 -38.7902 77.4801 -64.4824 -1046.47 GPRESSAVG: 680500 622.513 -45.3005 48.1021 -55.4058 450.776 -35.2269 88.3289 -65.1286 -1054.43 ENERGY: 680500 6449.8862 12182.4555 5000.8456 243.8764 -112806.4458 988.2638 9.3592 0.0000 35142.3268 -52789.4323 307.8952 -87931.7591 -52600.5672 309.3025 -12315.2315 -463.4742 456827.6216 7.7251 6.2869 SMD 680600 -7.40487 -13.1554 0.410812 0 0 -638.794 PRESSURE: 680600 -11594.3 -58.5527 196.164 -58.5527 -11233.7 -61.8458 225.905 -87.6922 -12866.5 GPRESSURE: 680600 742.604 -73.7605 200.13 -192.176 820.221 58.2704 85.5659 -252.104 -872.86 PRESSAVG: 680600 577.211 15.6065 -8.16359 15.6065 390.368 22.4727 14.8157 -10.1428 -951.66 GPRESSAVG: 680600 582.031 3.40984 4.46391 27.9633 402.512 16.6964 17.2775 -16.7562 -946.707 ENERGY: 680600 6417.3032 12226.1951 4982.1174 244.7812 -113290.0949 1365.2194 10.4017 0.0000 35316.9615 -52727.1154 309.4253 -88044.0769 -52545.2890 310.0351 -11898.1850 229.9884 456421.1972 5.3063 12.6120 SMD 680700 -7.06922 -13.4402 0.249457 0 0 -583.088 PRESSURE: 680700 -11966 152.242 52.0365 152.242 -11496 -224.745 81.4946 -256.782 -13103.4 GPRESSURE: 680700 304.392 105.165 135.705 153.292 846.752 -186.639 57.9489 -151.945 -1075.21 PRESSAVG: 680700 530.417 80.3871 -28.7545 80.3871 593.854 -85.7388 -3.71029 -109.687 -1125.77 GPRESSAVG: 680700 533.13 85.1943 -34.6463 81.4246 584.21 -89.4142 -3.85784 -100.91 -1131.29 ENERGY: 680700 6488.9351 12183.4825 4997.8465 241.7312 -112995.3298 1225.4745 9.5048 0.0000 35239.4760 -52608.8793 308.7464 -87848.3553 -52425.7773 309.6055 -12188.4569 25.3116 456911.8134 -0.5005 -4.6489 SMD 680800 -7.02389 -13.2928 0.610485 0 0 -708.854 PRESSURE: 680800 -11580.2 191.59 -105.656 191.59 -11389.7 -344.822 -91.63 -370.534 -12670.7 GPRESSURE: 680800 753.276 78.6659 -110.777 20.0511 1000.3 -162.392 116.885 -421.92 -554.174 PRESSAVG: 680800 411.163 177.054 132.605 177.054 561.11 -92.9949 151.703 -115.817 -1013.08 GPRESSAVG: 680800 420.99 185.957 123.312 165.296 564.493 -77.5514 146.849 -118.462 -1018.84 ENERGY: 680800 6415.9919 12248.8554 5044.6737 247.0669 -113328.7076 1343.8206 7.0933 0.0000 35440.9173 -52580.2884 310.5113 -88021.2058 -52395.9659 310.1578 -11880.1939 399.8007 455890.6782 -13.6017 -11.1197 SMD 680900 -7.35774 -13.1661 0.260132 0 0 -587.491 PRESSURE: 680900 -11468.5 378.239 345.433 378.239 -11622.6 -135.337 355.157 -152.254 -12848.7 GPRESSURE: 680900 778.627 211.622 278.672 302.594 792.593 18.1481 284.078 -4.09313 -956.588 PRESSAVG: 680900 480.696 98.4318 109.843 98.4318 566.274 -73.1807 123.197 -95.6944 -1090.7 GPRESSAVG: 680900 475.431 95.9575 125.407 96.5622 560.816 -71.7914 124.566 -103.752 -1081.64 ENERGY: 680900 6390.2552 12241.9875 5018.1552 237.0319 -113381.0287 1406.7789 4.1891 0.0000 35501.6966 -52580.9345 311.0438 -88082.6311 -52390.0231 311.1449 -11979.9467 204.8773 454897.6061 -14.5754 -15.1321 SMD 681000 -6.98394 -13.0397 -0.0285768 0 0 -487.542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 681000 -12519 303.224 -157.56 303.224 -11234.9 -186.909 -149.448 -196.522 -13202.7 GPRESSURE: 681000 277.17 74.7084 -181.439 89.4892 790.953 -87.126 -126.902 20.4879 -1272.36 PRESSAVG: 681000 453.402 79.6724 101.223 79.6724 692.865 -115.274 111.186 -131.57 -1145.93 GPRESSAVG: 681000 443.923 76.1543 90.0141 93.5787 698.478 -121.207 114.6 -126.545 -1142.88 TIMING: 681000 CPU: 15541.7, 0.0228334/step Wall: 15541.7, 0.0228334/step, 33.7363 hours remaining, 176.097656 MB of memory 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 6437.9660 12207.5978 5023.4789 228.6349 -113130.5382 1203.2610 4.5690 0.0000 35444.6268 -52580.4039 310.5438 -88025.0307 -52397.5237 310.7289 -12318.8633 -68.0788 456620.7798 0.1116 -0.1594 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 -6.85829 -13.0451 0.149228 0 0 -549.658 PRESSURE: 681100 -11814.9 -3.43174 26.638 -3.43174 -11190.3 -125.378 35.4314 -142.426 -13136.8 GPRESSURE: 681100 566.629 25.9614 -169.725 -29.0889 947.722 -33.9161 45.5933 -132.993 -996.205 PRESSAVG: 681100 438.497 45.8834 123.883 45.8834 666.978 -148.307 131.388 -159.476 -1004.66 GPRESSAVG: 681100 450.063 48.9408 128.309 30.9692 661.508 -150.326 122.173 -160.66 -1002.23 ENERGY: 681100 6393.9589 12335.8986 4987.9599 245.9680 -113123.5191 1235.8481 5.3976 0.0000 35341.0856 -52577.4025 309.6366 -87918.4881 -52386.1439 310.4045 -12047.3401 172.7151 456280.4198 33.6058 36.4485 SMD 681200 -7.1444 -12.9745 0.117245 0 0 -538.895 PRESSURE: 681200 -11803.5 252.441 -175.38 252.441 -11604.5 165.324 -161.705 161.656 -13511.6 GPRESSURE: 681200 350.786 184.936 -61.2927 138.668 588.559 156.627 -195.187 157.658 -1496.17 PRESSAVG: 681200 526.355 -26.0907 40.157 -26.0907 684.557 -64.1245 47.9852 -72.5223 -1296.45 GPRESSAVG: 681200 521.899 -24.7191 44.3129 -17.6919 693.064 -57.9926 47.3829 -64.4591 -1297.8 ENERGY: 681200 6465.7335 12312.0201 5046.4261 245.5744 -113068.8588 1213.6584 4.3316 0.0000 35307.4598 -52473.6548 309.3420 -87781.1146 -52292.0965 310.7882 -12306.5429 -185.6078 456832.4797 -28.5114 -27.6109 SMD 681300 -7.10042 -12.8521 0.225096 0 0 -576.709 PRESSURE: 681300 -11823.4 -217.034 121.483 -217.034 -11795.6 -360.355 138.707 -359.743 -12831.6 GPRESSURE: 681300 451.792 -106.45 236.024 -204.727 631.045 -153.002 340.341 -268.388 -1098.1 PRESSAVG: 681300 462.759 -63.7273 99.1759 -63.7273 650.133 -67.593 115.694 -69.7086 -1119.52 GPRESSAVG: 681300 461.508 -62.4177 102.454 -72.2543 646.536 -72.532 119.839 -71.3509 -1122.08 ENERGY: 681300 6501.0699 12259.1837 5020.5939 260.3314 -113117.2958 1238.3507 3.0627 0.0000 35330.7608 -52503.9426 309.5462 -87834.7034 -52327.0671 310.8275 -12150.1809 -5.0863 456347.2461 -2.2081 -4.6801 SMD 681400 -7.37526 -12.5384 0.522922 0 0 -680.52 PRESSURE: 681400 -11715.9 62.1712 77.3447 62.1712 -12394.9 -133.932 90.6415 -133.974 -13165.3 GPRESSURE: 681400 593.617 141.003 164.636 13.1647 139.161 -306.701 199.929 -79.6452 -1147.88 PRESSAVG: 681400 488.824 -106.314 67.0943 -106.314 474.907 -103.186 82.8968 -102.327 -1052.43 GPRESSAVG: 681400 484.346 -124.391 66.6096 -92.77 478.993 -97.5211 82.518 -100.544 -1055.08 ENERGY: 681400 6529.8587 12262.0682 5024.6960 255.4408 -112835.9779 1007.0592 2.8779 0.0000 35331.5334 -52422.4436 309.5529 -87753.9770 -52236.6249 310.0385 -12425.3528 -138.3664 457291.7947 -29.5675 -30.5819 SMD 681500 -7.34357 -12.9148 0.339743 0 0 -617.232 PRESSURE: 681500 -11381.1 23.5812 107.203 23.5812 -12078 54.8177 117.103 46.941 -12724.2 GPRESSURE: 681500 880.062 -29.6206 272.536 127.353 611.072 -92.2203 72.075 -77.7606 -753.707 PRESSAVG: 681500 572.198 -73.0138 20.4334 -73.0138 513.736 -24.015 29.4544 -27.469 -1059.78 GPRESSAVG: 681500 569.47 -66.3096 17.6342 -70.5312 511.317 -33.6399 22.6881 -25.0466 -1061.42 ENERGY: 681500 6498.0296 12276.4967 4981.2085 253.6855 -113260.9264 1402.1531 3.2678 0.0000 35327.1586 -52518.9265 309.5146 -87846.0851 -52332.1300 310.5215 -12061.1384 245.8091 455580.9321 8.7168 6.4567 SMD 681600 -7.16839 -13.2608 0.257632 0 0 -589.054 PRESSURE: 681600 -11503.9 199.356 -31.2786 199.356 -11748.1 -426.115 -23.5437 -444.241 -13124 GPRESSURE: 681600 841.942 131.973 15.4646 33.0274 707.291 -303.111 -256.092 -192.648 -891.48 PRESSAVG: 681600 614.57 96.3591 93.1674 96.3591 531.482 -21.1753 102.067 -34.0592 -1173.76 GPRESSAVG: 681600 620.082 90.6569 87.6125 86.092 533.181 -16.9925 110.652 -36.0915 -1177.08 ENERGY: 681600 6438.7339 12363.0005 5059.9682 254.9647 -113425.6502 1411.9460 4.2082 0.0000 35289.3585 -52603.4702 309.1834 -87892.8287 -52419.5553 311.0593 -12125.3534 219.2512 454724.3419 -9.2358 -7.9401 SMD 681700 -7.41569 -13.1095 0.560244 0 0 -694.527 PRESSURE: 681700 -11094.9 -29.1907 160.619 -29.1907 -11852.7 -63.5827 172.262 -83.6316 -13315.4 GPRESSURE: 681700 882.894 196.676 79.4391 140.033 368.553 50.0607 55.7203 -75.3452 -1126.19 PRESSAVG: 681700 639.249 32.9985 24.1917 32.9985 556.829 -60.1393 36.8095 -79.2568 -1231.23 GPRESSAVG: 681700 638.764 46.0051 19.9643 37.2275 550.395 -61.1338 38.5626 -75.3983 -1217.64 ENERGY: 681700 6495.0296 12302.4637 4990.1931 228.0849 -113152.4487 1196.8756 4.5480 0.0000 35334.2484 -52601.0054 309.5767 -87935.2538 -52417.1720 310.9468 -12087.6555 41.7521 455067.0557 -11.7159 -9.4937 SMD 681800 -7.32922 -13.2849 0.255122 0 0 -588.877 PRESSURE: 681800 -11049.9 161.251 -262.926 161.251 -11847 -288.804 -249.877 -306.838 -13328.1 GPRESSURE: 681800 541.447 132.496 -163.101 63.8578 428.753 -167.735 -149.946 -127.493 -1322.89 PRESSAVG: 681800 649.712 42.0461 113.13 42.0461 439.661 -100.769 126.54 -116.515 -1012.95 GPRESSAVG: 681800 639.962 30.4502 116.431 40.0224 440.635 -96.5665 123.7 -119.837 -1019.91 ENERGY: 681800 6500.1648 12420.3781 4952.0184 250.9274 -112833.5489 997.4267 5.0778 0.0000 35160.5588 -52546.9969 308.0549 -87707.5556 -52360.8310 310.9853 -12075.0115 -117.5618 456152.1650 25.4730 20.2295 SMD 681900 -7.25456 -13.4297 0.609994 0 0 -712.505 PRESSURE: 681900 -11551.8 -306.678 -167.56 -306.678 -11930.9 43.8529 -157.4 17.9175 -13264.9 GPRESSURE: 681900 533.622 -87.2119 -41.1485 -236.966 605.625 93.7341 125.941 -32.7665 -1058.64 PRESSAVG: 681900 613.983 -16.216 -26.6709 -16.216 430.109 -4.57702 -16.0822 -25.278 -1164.35 GPRESSAVG: 681900 628.269 -16.2859 -10.757 -19.8298 429.717 -8.03675 -16.5164 -34.6723 -1164.95 ENERGY: 681900 6412.9590 12220.2232 4964.7176 254.5582 -113249.0715 1256.9501 4.2027 0.0000 35589.0492 -52546.4115 311.8091 -88135.4607 -52357.7910 310.7891 -12249.1754 26.8680 455580.4845 -40.0847 -35.6558 SMD 682000 -7.45052 -13.3879 0.528542 0 0 -684.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 682000 -11276.9 -99.8261 183.565 -99.8261 -11885.4 41.9802 194.213 15.1297 -12922.6 GPRESSURE: 682000 549.968 -14.3935 166.524 -100.096 405.055 142.805 71.0533 75.9085 -1011.03 PRESSAVG: 682000 602.715 -107.933 179.66 -107.933 468.913 -12.0531 184.601 -37.8503 -1043.11 GPRESSAVG: 682000 600.205 -101.617 168.34 -113.253 475.86 -12.4717 165.156 -31.75 -1038.66 TIMING: 682000 CPU: 15564.4, 0.022776/step Wall: 15564.4, 0.022776/step, 33.6452 hours remaining, 176.097656 MB of memory 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 6472.7961 12411.9101 4950.8463 257.2642 -112880.8181 995.4732 5.6425 0.0000 35251.7814 -52535.1044 308.8542 -87786.8858 -52349.5832 310.5551 -12028.3014 -18.6705 456129.7414 9.5044 12.4682 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 -7.45952 -13.0855 0.600528 0 0 -709.911 PRESSURE: 682100 -12273.7 -123.267 323.195 -123.267 -12346 -199.37 330.956 -221.806 -13125.3 GPRESSURE: 682100 92.6263 49.2352 261.01 73.9725 140.568 -101.175 14.4426 -27.4403 -1313.36 PRESSAVG: 682100 569.335 7.9632 129.773 7.9632 397.102 -75.2771 141.642 -102.955 -1067.66 GPRESSAVG: 682100 571.814 3.92669 124.816 21.882 388.415 -84.8537 145.23 -91.9574 -1071.65 ENERGY: 682100 6414.6861 12226.0172 4974.4419 250.8457 -113028.1983 1058.6713 4.1840 0.0000 35491.7317 -52607.6204 310.9565 -88099.3521 -52422.5904 310.8846 -12581.6594 -360.0552 456108.6956 -33.7421 -37.1387 SMD 682200 -7.42969 -12.9112 0.450784 0 0 -658.239 PRESSURE: 682200 -11792.4 291.338 504.392 291.338 -12513.6 -227.26 510.498 -247.603 -13218.5 GPRESSURE: 682200 613.723 269.953 410.361 300.141 -95.334 -165.362 337.722 -193.534 -1275.49 PRESSAVG: 682200 613.094 -4.22467 218.36 -4.22467 544.214 -4.42595 224.977 -24.7429 -1019.8 GPRESSAVG: 682200 607.019 -0.0995157 217.981 -12.1371 539.942 5.78412 239.577 -29.1404 -1016.21 ENERGY: 682200 6438.2142 12336.3384 5072.0299 245.4709 -113196.6132 1116.7611 3.8791 0.0000 35418.1048 -52565.8148 310.3114 -87983.9196 -52377.6332 310.7752 -12508.1740 -252.3676 455671.1160 45.8354 43.5850 SMD 682300 -7.20311 -12.9386 0.607777 0 0 -713.125 PRESSURE: 682300 -11471.2 -323.525 316.038 -323.525 -11369.3 -65.8988 320.886 -85.0547 -12543.9 GPRESSURE: 682300 807.073 -303.3 178.614 -260.813 597.023 56.5932 141.298 -106.782 -683.777 PRESSAVG: 682300 604.5 -71.8508 167.272 -71.8508 446.909 -53.7055 171.542 -76.0709 -1070.79 GPRESSAVG: 682300 611.13 -74.8121 177.286 -74.0414 449.033 -56.4362 175.91 -87.6004 -1069.12 ENERGY: 682300 6382.5761 12229.4762 4989.2234 264.6398 -113097.6542 1267.5597 2.4666 0.0000 35301.2408 -52660.4716 309.2875 -87961.7124 -52473.0523 310.0133 -11794.7937 240.1063 456016.7014 -6.4600 -2.9858 SMD 682400 -7.09953 -13.1526 0.407814 0 0 -644.006 PRESSURE: 682400 -11654.1 -133.44 187.735 -133.44 -11514.4 -30.4543 199.702 -45.616 -12643.6 GPRESSURE: 682400 678.175 -235.872 177.045 -84.0375 580.34 146.882 220.564 -61.9653 -495.32 PRESSAVG: 682400 506.05 -90.1649 78.2876 -90.1649 479.041 -64.7438 85.904 -81.4199 -1029.42 GPRESSAVG: 682400 500.729 -82.723 76.3803 -89.7523 482.506 -58.3601 80.6245 -87.487 -1024.26 ENERGY: 682400 6431.2796 12219.2688 5011.8769 246.9931 -113125.9326 1278.0071 2.7843 0.0000 35341.7580 -52593.9648 309.6425 -87935.7228 -52402.8351 309.3912 -11937.3660 254.3985 456115.4720 -14.7757 -13.6734 SMD 682500 -7.49458 -13.1033 0.616081 0 0 -716.704 PRESSURE: 682500 -12277.2 -70.0243 -477.55 -70.0243 -11733.3 -22.817 -463.736 -34.2295 -13481.3 GPRESSURE: 682500 111.002 41.7294 -378.527 -159.503 327.039 111.271 -144.554 112.134 -1248.25 PRESSAVG: 682500 534.626 -86.9741 141.444 -86.9741 620.491 18.9301 156.986 8.85524 -1127.2 GPRESSAVG: 682500 532.578 -94.5052 137.351 -83.4533 621.617 18.6589 163.394 8.77739 -1125.1 ENERGY: 682500 6444.8976 12238.4973 4999.0618 254.8778 -113274.4045 1253.1672 3.2135 0.0000 35445.6401 -52635.0492 310.5527 -88080.6893 -52447.1476 310.3846 -12497.2576 -270.0682 455415.3162 9.3066 9.6983 SMD 682600 -7.37508 -13.2774 0.293532 0 0 -604.999 PRESSURE: 682600 -11507.8 285.225 -57.0769 285.225 -11604.4 -69.4143 -38.5801 -85.8504 -13003.7 GPRESSURE: 682600 622.994 -168.213 -86.2019 53.2888 524.835 1.16319 104.358 -81.3579 -789.457 PRESSAVG: 682600 489.042 -52.5371 126.644 -52.5371 522 -19.7414 142.281 -33.9187 -1062.93 GPRESSAVG: 682600 489.245 -51.0308 135.758 -55.9279 522.676 -19.1036 134.503 -17.6466 -1066.23 ENERGY: 682600 6359.7295 12333.8115 4979.4712 247.0356 -113001.8211 1264.3652 4.7192 0.0000 35235.7909 -52576.8981 308.7141 -87812.6891 -52387.0402 311.0491 -12038.6315 119.4574 456699.7838 -17.2954 -18.1034 SMD 682700 -7.22059 -13.2678 0.367099 0 0 -630.904 PRESSURE: 682700 -11661.4 243.806 54.2516 243.806 -11534 96.6343 66.5109 86.5862 -13244.5 GPRESSURE: 682700 733.497 156.206 -98.3245 21.5106 751.856 -26.2789 103.324 41.497 -897.219 PRESSAVG: 682700 556.922 16.2274 185.177 16.2274 483.595 -31.096 202.669 -48.052 -1113.93 GPRESSAVG: 682700 556.301 13.4887 182.517 13.2766 480.037 -32.9914 201.105 -57.1833 -1108.39 ENERGY: 682700 6443.3432 12234.0430 4979.3300 261.2311 -113434.2167 1369.6825 4.1993 0.0000 35559.2964 -52583.0912 311.5484 -88142.3876 -52391.2428 310.5551 -12146.6264 196.0448 456329.6846 -24.4713 -24.0173 SMD 682800 -7.35275 -12.9062 0.191454 0 0 -570.233 PRESSURE: 682800 -12046.5 125.094 287.61 125.094 -12307.7 -308.447 294.556 -317.992 -13812.2 GPRESSURE: 682800 87.8224 34.9172 179.01 12.8576 -30.6689 -141.4 278.566 -317.932 -1556.21 PRESSAVG: 682800 623.685 15.8945 147.887 15.8945 542.262 -119.816 157.497 -125.297 -1113.91 GPRESSAVG: 682800 624.449 15.4617 145.845 29.0311 535.359 -123.528 160.521 -126.394 -1124.13 ENERGY: 682800 6406.5152 12243.7191 5004.3258 258.8387 -112944.5317 1083.5290 4.9265 0.0000 35342.6696 -52600.0079 309.6505 -87942.6775 -52406.4393 310.9510 -12722.1516 -499.6864 456127.9559 17.3473 11.8937 SMD 682900 -7.19913 -12.951 0.0419117 0 0 -518.63 PRESSURE: 682900 -11440.4 137.074 472.716 137.074 -11527.9 -240.205 479.749 -256.341 -13026 GPRESSURE: 682900 620.54 11.5588 218.765 62.7734 614.217 -129.152 271.717 -290.7 -909.167 PRESSAVG: 682900 599.043 -127.348 98.6176 -127.348 460.959 -51.7379 105.27 -63.5756 -1143.3 GPRESSAVG: 682900 594.735 -125.98 104.304 -121.481 479.417 -45.7646 96.0484 -49.4607 -1141.95 ENERGY: 682900 6332.4029 12312.6150 4992.8063 235.9203 -113080.7546 1193.7086 7.4851 0.0000 35492.1442 -52513.6722 310.9601 -88005.8164 -52322.1643 310.4140 -11998.1063 108.5300 455289.0033 -27.7653 -22.5981 SMD 683000 -7.29558 -12.7164 0.104515 0 0 -540.726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 683000 -11472.1 -42.5036 101.927 -42.5036 -11699.2 -6.1183 109.43 -28.7985 -13318.3 GPRESSURE: 683000 755.3 -149.673 76.9077 -76.5375 600.475 -211.562 34.5947 -96.1102 -1248.96 PRESSAVG: 683000 508.488 -86.8375 131.53 -86.8375 538.377 -24.2355 139.02 -45.5154 -1037.91 GPRESSAVG: 683000 507.975 -91.3678 127.321 -101.87 533.115 -28.4784 153.647 -49.4598 -1046.59 TIMING: 683000 CPU: 15587.3, 0.022834/step Wall: 15587.3, 0.022834/step, 33.7246 hours remaining, 176.097656 MB of memory 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 6466.3914 12206.9329 5021.4240 254.8968 -113287.9431 1265.9992 9.7353 0.0000 35553.3446 -52509.2189 311.4963 -88062.5635 -52316.5750 311.7441 -12163.2123 35.6059 454532.8697 2.9862 -1.8339 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 -7.19116 -12.9493 0.109153 0 0 -542.684 PRESSURE: 683100 -11657.2 -353.726 -107.98 -353.726 -10763.3 -204.744 -96.594 -221.263 -12890.2 GPRESSURE: 683100 695.39 -296.291 -77.3954 -165.432 1023.55 -72.7182 -75.9786 -50.7594 -1038.8 PRESSAVG: 683100 459.47 12.9557 89.3707 12.9557 603.567 -186.079 99.4661 -206.491 -1113.45 GPRESSAVG: 683100 466.589 24.5035 81.4281 20.3418 598.148 -180.073 97.0476 -209.357 -1114.25 ENERGY: 683100 6412.3709 12371.1157 5027.6041 262.4859 -112993.2597 1160.0752 8.5562 0.0000 35213.5143 -52537.5375 308.5189 -87751.0518 -52343.4499 311.2173 -11770.2399 226.7144 454371.1310 -16.8038 -16.5054 SMD 683200 -7.44537 -12.993 0.454672 0 0 -663.063 PRESSURE: 683200 -11868.9 -149.891 37.2031 -149.891 -11378.5 -590.511 45.4176 -601.915 -12817.8 GPRESSURE: 683200 686.88 -109.759 177.977 -129.948 1015.09 -147.776 203.539 -105.894 -835.711 PRESSAVG: 683200 428.751 44.956 29.5959 44.956 679.748 -99.133 40.3279 -111.095 -1059.87 GPRESSAVG: 683200 437.299 55.9296 28.8228 42.2641 681.887 -102.421 42.669 -108.352 -1051.03 ENERGY: 683200 6366.7984 12304.1243 4994.1899 249.7217 -113206.8961 1237.5339 6.0794 0.0000 35445.1954 -52603.2530 310.5488 -88048.4484 -52412.2396 310.4829 -12021.7334 288.7540 454548.1182 16.2088 22.7191 SMD 683300 -7.22612 -13.0157 0.357678 0 0 -629.715 PRESSURE: 683300 -11775.4 31.7478 -139.98 31.7478 -12124.8 67.9444 -132.66 72.4514 -13660.5 GPRESSURE: 683300 288.234 -199.679 115.84 -238.727 241.58 -66.6821 115.695 16.3471 -1404.44 PRESSAVG: 683300 421.384 29.1063 154.921 29.1063 715.098 -81.911 162.345 -85.8261 -1082.32 GPRESSAVG: 683300 417.862 9.52194 155.232 24.364 715.134 -82.0211 162.49 -97.808 -1078.9 ENERGY: 683300 6314.3760 12332.0139 5023.1559 255.3226 -112861.9516 912.6493 3.9322 0.0000 35421.3873 -52599.1144 310.3402 -88020.5017 -52404.5107 310.4309 -12520.2178 -291.5424 455952.3730 18.0555 18.0320 SMD 683400 -7.34404 -12.7717 0.656051 0 0 -733.716 PRESSURE: 683400 -11042.4 -80.3604 -433.318 -80.3604 -11505.9 -106.458 -424.511 -101.888 -12688.2 GPRESSURE: 683400 1175.46 -128.662 15.4252 17.8915 904.588 -120.582 -161.199 85.3352 -647.759 PRESSAVG: 683400 405.04 37.7586 22.1212 37.7586 619.373 -37.369 30.4519 -33.4831 -964.102 GPRESSAVG: 683400 403.953 36.5353 26.2664 39.9504 617.205 -45.8287 24.2381 -21.4493 -973.953 ENERGY: 683400 6425.4452 12396.3551 5016.3781 256.5597 -113203.4467 1324.9369 2.4896 0.0000 35277.4131 -52503.8691 309.0788 -87781.2821 -52324.2166 310.7197 -11745.4991 477.4292 455187.6900 20.1036 15.7354 SMD 683500 -7.55005 -12.5629 -0.087947 0 0 -475.602 PRESSURE: 683500 -12327.2 -136.688 -167.321 -136.688 -11671.4 -90.262 -154.371 -99.0569 -12771.6 GPRESSURE: 683500 111.048 -74.1047 55.1432 59.261 303.436 -115.574 -78.2543 -156.831 -739.436 PRESSAVG: 683500 449.179 -10.5231 36.5189 -10.5231 662.168 -121.454 45.8953 -123.376 -1123.55 GPRESSAVG: 683500 442.953 -2.08359 39.4755 -13.9028 663.589 -117.947 43.0259 -133.038 -1122.13 ENERGY: 683500 6483.7844 12419.5305 5026.6822 244.4868 -112651.9211 1068.0966 2.6409 0.0000 35001.9650 -52404.7348 306.6654 -87406.6998 -52224.2656 310.7205 -12256.7100 -108.3174 455651.5497 -4.0693 -5.1966 SMD 683600 -7.52593 -12.2039 0.0914852 0 0 -538.283 PRESSURE: 683600 -11930.5 -525.309 452.529 -525.309 -11715 -145.205 469.564 -158.032 -13235.2 GPRESSURE: 683600 335.559 -222.528 194.682 -167.945 344.993 -127.091 192.948 -84.639 -1230.59 PRESSAVG: 683600 414.755 -78.8652 106.814 -78.8652 572.187 -81.3307 125.498 -91.59 -940.908 GPRESSAVG: 683600 419.857 -82.8916 101.112 -68.9041 560.865 -79.7633 130.933 -94.2033 -937.438 ENERGY: 683600 6398.8861 12276.7946 5068.8703 245.1042 -113075.5624 1168.0168 5.4634 0.0000 35503.1991 -52409.2279 311.0570 -87912.4270 -52223.6264 311.1742 -12293.5754 -183.3443 455720.8068 15.3448 14.4282 SMD 683700 -7.09244 -12.0104 -0.095724 0 0 -473.595 PRESSURE: 683700 -11756.8 -432.418 536.678 -432.418 -11507.7 -172.051 555.474 -189.555 -13152.1 GPRESSURE: 683700 366.091 -50.6143 200.04 -21.4871 662.566 15.2905 30.5234 -89.234 -1262.7 PRESSAVG: 683700 597.367 -58.3375 247.838 -58.3375 552.337 -80.9438 265.879 -94.7542 -1080.8 GPRESSAVG: 683700 586.316 -49.4138 247.334 -69.0107 557.138 -67.5583 262.618 -89.6719 -1074.38 ENERGY: 683700 6423.9220 12238.0839 5025.9721 262.2773 -112766.3407 1078.1076 3.2303 0.0000 35369.8969 -52364.8506 309.8890 -87734.7475 -52174.7160 310.5952 -12138.8655 -78.0151 456675.6693 22.9675 23.0238 SMD 683800 -7.61913 -12.2051 -0.122799 0 0 -464.537 PRESSURE: 683800 -11695.6 -96.9375 435.024 -96.9375 -11933.2 -325.73 450.003 -341.451 -12891 GPRESSURE: 683800 607.246 -34.5133 329.397 -82.9031 232.099 -205.044 244.303 -179.446 -1053.02 PRESSAVG: 683800 588.405 -77.1869 225.716 -77.1869 440.536 -34.5987 240.401 -54.8339 -1076.68 GPRESSAVG: 683800 596.256 -78.5812 231.009 -65.005 446.804 -30.9851 234.904 -62.3228 -1083.74 ENERGY: 683800 6440.0996 12246.4539 5012.9912 241.3426 -113159.9775 1326.2484 3.1869 0.0000 35464.6627 -52424.9921 310.7193 -87889.6548 -52243.1500 311.4907 -12173.2983 -71.2236 455491.5886 -15.9122 -13.5589 SMD 683900 -7.84198 -12.3685 -0.307901 0 0 -400.581 PRESSURE: 683900 -11448.4 -236.321 515.511 -236.321 -11365.5 -99.1785 534.658 -118.6 -12355.5 GPRESSURE: 683900 598.971 -141.507 318.597 -143.856 984.786 -44.8124 292.255 -91.0004 -467.213 PRESSAVG: 683900 595.521 -152.586 202.099 -152.586 512.618 -86.7679 219.224 -105.4 -1150.38 GPRESSAVG: 683900 592.815 -161.236 198.12 -163.173 509.322 -99.6255 225.207 -98.5481 -1146.34 ENERGY: 683900 6475.5338 12338.9603 5005.0064 264.5649 -113286.7582 1423.7242 4.1153 0.0000 35325.7940 -52449.0592 309.5026 -87774.8532 -52275.5138 311.1156 -11723.1428 372.1813 454917.1042 -14.0789 -14.7359 SMD 684000 -7.98251 -12.2592 -0.113709 0 0 -468.39 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 684000 -12193.1 -493.299 221.289 -493.299 -12491.1 117.368 245.579 109.883 -13396 GPRESSURE: 684000 -8.15988 -393.623 -15.9496 -395.971 -103.332 55.006 262.305 -18.5009 -1514.12 PRESSAVG: 684000 599.985 -219.576 117.38 -219.576 478.31 -19.4867 137.301 -34.4179 -1024.69 GPRESSAVG: 684000 598.743 -227.061 120.197 -225.713 487.714 -15.8627 134.742 -37.6059 -1030.24 TIMING: 684000 CPU: 15610, 0.0227125/step Wall: 15610, 0.0227125/step, 33.5387 hours remaining, 176.097656 MB of memory 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 6466.9624 12283.6442 5006.4069 227.4844 -112959.7754 1025.6671 4.4375 0.0000 35472.4581 -52472.7148 310.7876 -87945.1729 -52292.2704 311.3458 -12693.3889 -541.8722 456344.4668 17.8671 18.7393 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 -7.93568 -12.2747 -0.290462 0 0 -407.334 PRESSURE: 684100 -11361.5 -429.145 266.201 -429.145 -11802.2 -385.495 287.508 -384.625 -13439.7 GPRESSURE: 684100 588.583 -336.232 258.868 -181.514 382.506 -183.052 261.214 -223.969 -1562.04 PRESSAVG: 684100 609.151 -289.881 175.041 -289.881 575.244 -68.5418 200.038 -70.0793 -1166.4 GPRESSAVG: 684100 605.405 -293.187 178.91 -276.74 574.716 -69.9534 205.419 -67.1759 -1165.93 ENERGY: 684100 6325.3610 12337.0816 5006.3124 245.7808 -112960.7305 1171.9151 3.8544 0.0000 35385.7443 -52484.6809 310.0279 -87870.4252 -52290.9343 310.8080 -12201.1403 -196.9819 457100.0376 5.9986 4.7291 SMD 684200 -8.07949 -12.1435 -0.123651 0 0 -465.631 PRESSURE: 684200 -11208.3 -170.853 27.0013 -170.853 -11648.3 -224.008 46.6502 -231.419 -13202.7 GPRESSURE: 684200 648.934 35.6678 -16.2977 -25.5392 599.592 -129.333 17.5334 -268.807 -1108.34 PRESSAVG: 684200 631.795 -138.814 218.883 -138.814 593.517 -100.899 238.228 -104.037 -1214.98 GPRESSAVG: 684200 634.64 -127.452 211.511 -135.435 590.459 -105.86 234.744 -83.8326 -1216.18 ENERGY: 684200 6434.4122 12273.9737 5010.4492 252.3054 -112858.1857 1018.0726 4.9885 0.0000 35417.9812 -52446.0029 310.3103 -87863.9841 -52263.0621 310.3084 -12019.7638 46.7272 456122.0463 3.4421 2.9730 LDB: ============= START OF LOAD BALANCING ============== 15623.2 LDB: ============== END OF LOAD BALANCING =============== 15623.2 SMD 684300 -7.54792 -12.1184 0.182216 0 0 -572.235 PRESSURE: 684300 -11995.5 -157.852 647.034 -157.852 -12183.2 -69.7267 663.822 -65.0968 -13291.8 GPRESSURE: 684300 317.832 -197.978 192.977 56.1923 39.7979 24.6019 524.415 -49.61 -1260.08 PRESSAVG: 684300 666.295 -77.5232 200.769 -77.5232 619.884 -27.9159 216.878 -28.6105 -1179.42 GPRESSAVG: 684300 670.447 -81.1205 201.687 -84.3722 618.669 -32.7604 222.466 -46.9823 -1180.2 ENERGY: 684300 6404.9117 12259.8198 4980.9648 256.4524 -112931.2684 1019.3817 3.4481 0.0000 35434.2282 -52572.0616 310.4527 -88006.2898 -52383.7202 311.5119 -12490.1810 -300.8163 456995.9390 35.5871 36.3045 LDB: ============= START OF LOAD BALANCING ============== 15625.4 LDB: TIME 15625.4 LOAD: AVG 1.56769 MAX 1.62164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2865 LDB: TIME 15625.4 LOAD: AVG 1.56769 MAX 1.62164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2865 LDB: ============== END OF LOAD BALANCING =============== 15625.4 SMD 684400 -7.46967 -12.5316 0.141531 0 0 -558.448 PRESSURE: 684400 -10889.1 -406.362 631.58 -406.362 -10783.7 -97.5271 641.366 -96.9698 -12465.5 GPRESSURE: 684400 1490.08 -292.997 357.175 -439.539 1334.14 -166.53 510.619 178.257 -599.635 PRESSAVG: 684400 615.693 -164.768 212.415 -164.768 652.988 43.274 225.943 46.4103 -1319.01 GPRESSAVG: 684400 608.555 -150.731 216.473 -168.321 643.34 53.0158 221.12 40.3608 -1313.12 ENERGY: 684400 6418.0552 12163.2164 4985.8794 238.0054 -113276.6230 1414.3821 3.6220 0.0000 35514.9149 -52538.5474 311.1596 -88053.4623 -52350.5983 311.2411 -11379.4149 741.5299 454677.5190 -16.7779 -20.4071 SMD 684500 -7.83189 -12.1807 0.180665 0 0 -572.391 PRESSURE: 684500 -11452.3 94.3821 486.859 94.3821 -11309.4 -191.604 505.403 -188.506 -13606.3 GPRESSURE: 684500 572.616 83.2954 237.975 70.6053 585.594 -319.766 374.469 -125.029 -1528.98 PRESSAVG: 684500 702.672 -192.806 183.167 -192.806 693.028 -40.4007 198.488 -38.1661 -1448.92 GPRESSAVG: 684500 715.17 -208.572 177.256 -184.457 690.357 -43.552 198.756 -22.6664 -1452.82 ENERGY: 684500 6517.8732 12220.8860 5042.8206 256.0291 -113203.9588 1231.9767 6.5562 0.0000 35411.0789 -52516.7381 310.2498 -87927.8170 -52331.6798 311.1837 -12122.6398 -123.5894 455334.4815 -17.7390 -15.7631 SMD 684600 -7.87798 -12.3619 0.161383 0 0 -566.039 PRESSURE: 684600 -11570.9 -11.9107 239.214 -11.9107 -11554.5 353.244 257.069 360.627 -13119.6 GPRESSURE: 684600 473.885 -24.9485 159.763 169.297 271.377 171.113 150.782 100.644 -1126.51 PRESSAVG: 684600 657.212 -98.5022 117.427 -98.5022 687.24 -76.5714 133.152 -72.0172 -1325.72 GPRESSAVG: 684600 647.445 -82.5786 123.269 -107.104 702.27 -79.651 133.254 -85.0194 -1321.63 ENERGY: 684600 6403.5363 12332.9937 5007.3243 235.5235 -113070.4005 1132.7760 4.7359 0.0000 35485.0508 -52468.4601 310.8979 -87953.5109 -52277.0898 311.4991 -12081.6565 -127.0837 455549.9574 6.2442 9.3607 SMD 684700 -7.19473 -12.6364 0.240262 0 0 -593.789 PRESSURE: 684700 -11114.2 116.153 199.552 116.153 -10863.6 192.451 214.278 200.835 -12965.6 GPRESSURE: 684700 811.799 15.0514 257.6 -15.0227 864.545 173.322 54.0866 29.1317 -986.624 PRESSAVG: 684700 672.421 -95.5147 117.736 -95.5147 788.697 -8.19336 133.659 1.03618 -1426.24 GPRESSAVG: 684700 677.356 -109.493 108.398 -96.8715 779.922 -1.52424 138.921 3.17834 -1422.95 ENERGY: 684700 6404.6054 12207.7660 5038.7362 241.6592 -113002.3134 1166.0309 3.8003 0.0000 35542.9904 -52396.7251 311.4056 -87939.7155 -52210.9744 311.0573 -11647.7683 229.9069 455718.8501 11.6272 11.4417 SMD 684800 -7.13812 -12.7338 0.102305 0 0 -546.211 PRESSURE: 684800 -11078.9 -294.657 195.382 -294.657 -11084.3 -79.0563 211.797 -72.919 -13406.9 GPRESSURE: 684800 796.714 -367.212 190.577 -120.3 924.164 -42.6858 195.592 -19.6868 -1349.73 PRESSAVG: 684800 577.281 -100.349 165.068 -100.349 609.699 -53.0106 179.859 -45.5007 -1223.92 GPRESSAVG: 684800 581.792 -99.5894 177.884 -100.808 618.625 -62.7813 171.259 -34.0595 -1223.89 ENERGY: 684800 6417.7321 12272.6868 5006.5209 270.5584 -113239.6886 1145.0291 3.1955 0.0000 35584.1814 -52539.7845 311.7665 -88123.9659 -52347.7014 310.7155 -11856.7091 123.7167 453241.0847 -12.3136 -7.8242 SMD 684900 -7.07145 -13.302 -0.0611136 0 0 -489.787 PRESSURE: 684900 -11161.7 -41.1608 -38.2697 -41.1608 -11560.9 -189.255 -23.4158 -189.151 -13829.7 GPRESSURE: 684900 905.278 146.449 -47.8996 8.13476 657.6 -104.855 -27.8142 -223.179 -1406.21 PRESSAVG: 684900 668.947 -171.484 120.299 -171.484 772.523 -66.4234 138.39 -61.8942 -1465.63 GPRESSAVG: 684900 662.272 -161.142 107.999 -169.771 770.84 -53.5435 150.391 -72.1068 -1459.95 ENERGY: 684900 6356.8609 12321.4451 5019.1297 248.0985 -113127.6074 1211.1905 4.0257 0.0000 35404.1391 -52562.7179 310.1890 -87966.8570 -52373.3076 311.2534 -12184.0992 52.2236 453727.7425 -8.0524 -8.9470 SMD 685000 -6.86706 -13.1904 -0.0304053 0 0 -500.803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 685000 -11641.6 -217.126 34.6057 -217.126 -11532.6 -11.2623 43.0506 -18.3739 -13953.2 GPRESSURE: 685000 509.192 -116.662 -78.0814 -110.745 706.582 -23.56 -188.286 -228.153 -1434.23 PRESSAVG: 685000 589.411 -33.3844 55.8683 -33.3844 760.687 -62.7179 66.7882 -65.5099 -1392.14 GPRESSAVG: 685000 591.544 -38.2348 52.8684 -30.8841 756.464 -63.3917 61.2962 -60.3687 -1392.25 TIMING: 685000 CPU: 15632.7, 0.0227477/step Wall: 15632.7, 0.0227477/step, 33.5845 hours remaining, 176.097656 MB of memory 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 6345.6169 12227.6185 5057.3846 254.5700 -112783.4336 994.8853 3.2502 0.0000 35241.0848 -52659.0234 308.7605 -87900.1082 -52470.1967 310.9010 -12375.7875 -72.8195 454522.2296 -14.0148 -14.7473 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 -7.12419 -13.268 -0.155554 0 0 -457.674 PRESSURE: 685100 -11771.6 -515.149 302.436 -515.149 -11737.6 -333.147 306.453 -340.327 -14510 GPRESSURE: 685100 254.367 -361.487 115.952 -251.293 406.399 -415.899 133.829 -5.39078 -1958.7 PRESSAVG: 685100 711.347 -75.0967 74.7777 -75.0967 712.83 -102.273 78.24 -108.857 -1406.58 GPRESSAVG: 685100 696.704 -80.9038 83.4644 -75.5789 711.164 -105.733 72.3491 -100.809 -1406.3 ENERGY: 685100 6613.7077 12068.3610 4985.0181 266.2485 -112795.6657 890.9608 3.7165 0.0000 35295.6554 -52671.9978 309.2386 -87967.6531 -52489.6028 309.8624 -12673.0526 -432.6448 454854.0857 5.8642 0.5216 SMD 685200 -7.34143 -13.0904 0.0151449 0 0 -517.322 PRESSURE: 685200 -11290.7 -50.1753 161.883 -50.1753 -11150.4 -351.958 164.657 -351.435 -12839.7 GPRESSURE: 685200 953.971 32.0018 189.646 -19.0359 1190.15 -203.003 183.728 -386.967 -371.949 PRESSAVG: 685200 683.552 -106.238 129.283 -106.238 694.852 -80.7716 136.697 -86.4384 -1371.48 GPRESSAVG: 685200 691.547 -110.945 132.918 -109.005 699.893 -78.7251 146.724 -94.1207 -1375.33 ENERGY: 685200 6356.1157 12183.6219 5022.0663 267.3719 -113046.4881 1152.4969 2.6664 0.0000 35426.7119 -52635.4373 310.3868 -88062.1492 -52444.1673 310.1785 -11760.2646 590.7238 454115.3833 2.3087 5.3695 SMD 685300 -7.31171 -12.9452 0.201897 0 0 -582.546 PRESSURE: 685300 -11547.4 -0.72575 211.594 -0.72575 -11836.7 -249.551 215.792 -260.117 -14118.8 GPRESSURE: 685300 669.367 33.5899 51.4231 141.542 574.345 -84.5685 100.113 -291.015 -1474.76 PRESSAVG: 685300 627.928 -95.1205 112.521 -95.1205 740.816 5.63052 116.76 -0.574399 -1449.47 GPRESSAVG: 685300 635.608 -85.6045 108.996 -102.281 736.367 10.8834 109.875 -12.0021 -1448.82 ENERGY: 685300 6444.4802 12276.7644 4954.8479 251.1070 -113488.1218 1264.4275 2.8316 0.0000 35589.0770 -52704.5862 311.8094 -88293.6632 -52516.8885 311.3752 -12500.9538 -77.0166 453016.6497 -26.9103 -25.6150 SMD 685400 -7.03144 -13.1237 0.0297047 0 0 -523.074 PRESSURE: 685400 -11524.4 -382.793 122.163 -382.793 -11145.9 231.103 133.277 224.998 -13654.9 GPRESSURE: 685400 771.978 -332.927 294.094 -316.503 719.783 259.35 181.657 202.967 -1362.74 PRESSAVG: 685400 717.786 -52.1354 250.389 -52.1354 809.768 -26.3948 258.824 -32.3467 -1515.83 GPRESSAVG: 685400 712.512 -59.0377 253.542 -46.2364 803.884 -25.2716 257.317 -20.2242 -1506.84 ENERGY: 685400 6498.8384 12337.4094 5017.1600 254.7050 -113282.9090 1066.2778 3.9239 0.0000 35200.2926 -52904.3019 308.4031 -88104.5946 -52724.6858 310.7550 -12108.3900 43.0061 454616.6457 3.9078 3.1848 SMD 685500 -6.75921 -12.9317 0.162864 0 0 -569.681 PRESSURE: 685500 -11425.9 -245.532 14.3922 -245.532 -11430.5 77.7642 14.7451 77.1048 -13618.9 GPRESSURE: 685500 978.804 -302.737 205.745 -207.173 542.919 38.3556 288.825 24.9122 -1287.89 PRESSAVG: 685500 724.079 -109.847 175.253 -109.847 686.39 60.9051 182.345 57.6696 -1337.73 GPRESSAVG: 685500 727.801 -103.782 174.843 -108.903 695.069 56.0385 186.212 47.8284 -1348.26 ENERGY: 685500 6377.2864 12240.2462 5039.2142 247.1704 -113220.0493 1060.4107 2.6417 0.0000 35242.4728 -53010.6068 308.7726 -88253.0796 -52826.1924 309.5005 -12158.4176 77.9439 453911.7585 24.2461 24.8710 SMD 685600 -7.2758 -12.8185 -0.0534736 0 0 -494.873 PRESSURE: 685600 -11365.1 22.6031 197.785 22.6031 -11275.3 -236.99 197.028 -247.266 -13407 GPRESSURE: 685600 800.041 -47.9027 132.508 116.075 930.903 68.3727 138.715 -63.4917 -1241.65 PRESSAVG: 685600 666.124 -116.575 89.8465 -116.575 777.175 -41.4152 87.3435 -45.635 -1455.33 GPRESSAVG: 685600 671.438 -121.54 95.1189 -111.057 775.038 -44.8974 84.0352 -40.0862 -1451.31 ENERGY: 685600 6449.4286 12184.3011 5026.6252 232.1410 -113470.6009 1350.3307 3.1834 0.0000 35158.8983 -53065.6926 308.0404 -88224.5909 -52881.5450 309.1041 -12015.7759 163.0968 453292.2154 -4.0097 -1.6117 SMD 685700 -7.04352 -12.9395 0.125162 0 0 -557.278 PRESSURE: 685700 -11790 -103.712 -181.071 -103.712 -11553 -113.866 -180.17 -119.342 -13911.3 GPRESSURE: 685700 431.39 -36.1094 -155.897 -113.436 593.298 -79.049 -89.237 -61.6577 -1777.41 PRESSAVG: 685700 723.019 -1.07375 24.8563 -1.07375 760.562 35.5699 26.3358 28.367 -1435.09 GPRESSAVG: 685700 705.395 7.39454 13.1841 -5.56443 760.349 43.8863 26.7972 25.6008 -1438.66 ENERGY: 685700 6440.9125 12187.7749 5050.5995 250.7967 -113253.0569 1143.5471 4.0339 0.0000 35159.4814 -53015.9108 308.0455 -88175.3923 -52829.4848 309.0295 -12418.0883 -250.9066 454898.3131 16.1639 9.0282 SMD 685800 -6.74024 -13.0825 0.335119 0 0 -630.563 PRESSURE: 685800 -12304.8 258.941 19.0347 258.941 -11494.2 -65.9352 21.5134 -78.3366 -14381.7 GPRESSURE: 685800 162.151 -29.7727 87.4661 -3.95566 528.352 -82.1767 124.809 -191.813 -2127.81 PRESSAVG: 685800 718.742 -97.5049 116.038 -97.5049 673.327 19.8512 116.184 9.87715 -1408.54 GPRESSAVG: 685800 732.843 -101.371 122.002 -92.8068 676.998 13.2476 117.764 10.7237 -1408.19 ENERGY: 685800 6470.1160 12154.0770 5016.3284 261.6098 -113339.6691 1203.4480 2.4277 0.0000 35208.8604 -53022.8019 308.4781 -88231.6622 -52837.0586 308.8580 -12726.9038 -479.1013 455036.4512 -5.4905 0.5507 SMD 685900 -7.06863 -13.4113 0.178754 0 0 -576.59 PRESSURE: 685900 -11163 -132.328 383.321 -132.328 -10901.8 -148.922 386.098 -163.481 -13053.6 GPRESSURE: 685900 1068.8 -202.306 127.814 -184.683 1168.4 -293.971 275.551 -131.5 -984.518 PRESSAVG: 685900 669.754 -91.8505 14.6834 -91.8505 676.291 -82.2643 13.0847 -93.0851 -1372.45 GPRESSAVG: 685900 669.556 -94.8383 11.8471 -92.461 671.036 -83.1657 9.61499 -91.6162 -1368.52 ENERGY: 685900 6349.0433 12107.1011 5046.6422 261.3602 -113466.7515 1266.0357 3.8230 0.0000 35331.3864 -53101.3597 309.5516 -88432.7461 -52912.4679 309.1496 -11706.1274 417.5587 453920.5112 -8.8010 -9.3082 SMD 686000 -6.78935 -13.1655 0.893681 0 0 -825.3 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 686000 -11784.2 -158.926 181.134 -158.926 -11588.4 -72.7939 182.612 -101.208 -13562.9 GPRESSURE: 686000 545.329 40.0567 238.51 14.6229 750.745 -243.82 0.389637 -215.136 -1271.91 PRESSAVG: 686000 545.116 -90.1431 22.6616 -90.1431 611.845 -51.7528 25.9986 -72.3113 -1193.77 GPRESSAVG: 686000 540.918 -85.9371 18.2947 -91.5774 624.54 -49.0865 33.2166 -81.5726 -1197.16 TIMING: 686000 CPU: 15655.5, 0.0227428/step Wall: 15655.5, 0.0227428/step, 33.5709 hours remaining, 176.097656 MB of memory 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 6417.2549 12091.5532 5075.8124 259.2593 -113191.4015 1217.1655 4.4249 0.0000 35094.1841 -53031.7471 307.4734 -88125.9312 -52848.0260 308.5392 -12311.8448 8.0538 454089.6397 -12.2698 -10.5683 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 -7.09828 -13.1242 0.404476 0 0 -655.7 PRESSURE: 686100 -11257.6 -566.209 -24.1909 -566.209 -11415.6 148.205 -19.329 126.197 -13687.4 GPRESSURE: 686100 1024.62 -83.4245 87.6797 -287.623 860.326 108.949 109.909 -70.818 -1248.29 PRESSAVG: 686100 618.924 -112.88 17.2907 -112.88 647.443 -30.9875 17.5556 -52.0946 -1258.27 GPRESSAVG: 686100 618.591 -113.514 33.0952 -122.202 645.801 -31.0588 -1.55719 -53.3301 -1253.78 ENERGY: 686100 6403.0447 12214.0845 5079.7036 251.1122 -113472.7331 1259.1599 4.1190 0.0000 35264.9842 -52996.5250 308.9699 -88261.5092 -52813.6610 309.2625 -12120.1950 212.2161 454169.8832 2.6994 3.5376 SMD 686200 -6.96606 -13.0653 0.467562 0 0 -677.963 PRESSURE: 686200 -11579 -544.181 189.903 -544.181 -11708.4 -139.72 197.382 -148.351 -13426.4 GPRESSURE: 686200 686.724 -113.808 145.436 -423.717 643.249 -145.663 164.591 -68.5474 -1073.59 PRESSAVG: 686200 687.257 -115.529 24.2598 -115.529 656.053 -55.1461 32.4284 -73.6227 -1326.75 GPRESSAVG: 686200 688.212 -110.924 14.2587 -105.882 644.161 -63.2556 47.393 -54.0692 -1329.25 ENERGY: 686200 6459.5222 12218.4324 5048.9842 239.9985 -113292.5768 1133.7441 3.8919 0.0000 35210.1393 -52977.8641 308.4893 -88188.0034 -52796.5697 308.7169 -12237.9431 85.4618 454385.2888 5.5198 1.0419 SMD 686300 -7.20823 -12.7619 0.749909 0 0 -776.396 PRESSURE: 686300 -11784.6 -104.653 540.773 -104.653 -12340.7 46.1347 547.216 38.7588 -13686.8 GPRESSURE: 686300 454.902 209.405 502.233 -6.37602 85.5434 -120.243 217.143 98.2562 -1507.6 PRESSAVG: 686300 617.861 -69.8552 177.32 -69.8552 603.323 -89.1851 185.381 -96.7666 -1296.15 GPRESSAVG: 686300 619 -70.2186 172.564 -74.6994 601.889 -81.5992 179.418 -90.6098 -1303.82 ENERGY: 686300 6458.1175 12291.8236 5041.6168 251.3537 -113086.2854 941.4158 4.4283 0.0000 35147.9434 -52949.5862 307.9444 -88097.5296 -52762.0654 309.2847 -12604.0216 -322.3854 455517.0166 -24.9901 -27.6445 SMD 686400 -6.9584 -13.1556 0.44777 0 0 -671.782 PRESSURE: 686400 -11348.5 -396.188 -137.469 -396.188 -11367.4 191.25 -137.817 180.586 -13051.6 GPRESSURE: 686400 919.824 -200.912 -128.22 -231.617 1115.37 124.793 -119.424 85.6288 -853.334 PRESSAVG: 686400 680.006 -0.716043 106.472 -0.716043 607.401 -73.9699 108.442 -84.9207 -1258.8 GPRESSAVG: 686400 678.072 2.68166 112.415 -6.68554 621.784 -72.647 107.409 -100.205 -1255.57 ENERGY: 686400 6441.0218 12188.7076 4951.9528 236.5421 -113425.2445 1408.1156 2.8494 0.0000 35300.8281 -52895.2271 309.2839 -88196.0552 -52714.8137 309.1784 -11922.5465 393.9548 454817.8222 9.5364 14.7621 SMD 686500 -6.78397 -12.9773 0.507649 0 0 -692.931 PRESSURE: 686500 -11482.3 148.009 -99.1235 148.009 -11448.9 -177.172 -90.5597 -189.831 -13725.2 GPRESSURE: 686500 684.735 -91.9788 -243.849 174.162 538.555 -181.364 -24.6677 43.2765 -1510.25 PRESSAVG: 686500 598.336 -68.521 111.406 -68.521 639.959 -37.0275 112.737 -46.7148 -1303.41 GPRESSAVG: 686500 596.266 -88.497 109.905 -61.9992 628.847 -40.3555 116.22 -47.4752 -1311.12 ENERGY: 686500 6425.7502 12165.1660 5038.0267 255.6065 -113271.5225 1179.5544 2.9321 0.0000 35220.8830 -52983.6036 308.5835 -88204.4866 -52799.7186 309.2107 -12218.7613 -95.6528 456567.1652 -21.7052 -28.6681 SMD 686600 -7.09896 -13.2197 0.394204 0 0 -653.868 PRESSURE: 686600 -11257.7 111.698 -292.026 111.698 -11137.8 478.585 -284.903 475.053 -13250.9 GPRESSURE: 686600 951.316 141.123 -217.46 62.7365 756.996 202.938 -119.924 204.81 -1055.8 PRESSAVG: 686600 623.935 -22.1898 -10.6136 -22.1898 654.737 -3.87466 -1.97836 -9.86889 -1312.14 GPRESSAVG: 686600 634.405 -19.0303 -7.8284 -23.5288 662.818 5.15546 2.37568 -26.7081 -1306.69 ENERGY: 686600 6396.9332 12344.5857 5014.8161 230.3453 -113436.1801 1246.1671 3.0966 0.0000 35152.0782 -53048.1580 307.9806 -88200.2362 -52863.8286 309.4066 -11882.1230 217.5037 455287.4517 -11.1566 -3.1576 SMD 686700 -7.1743 -13.2857 0.743238 0 0 -775.468 PRESSURE: 686700 -11839.1 -294.158 74.7473 -294.158 -11997.9 359.806 80.9094 369.273 -13871 GPRESSURE: 686700 309.482 -27.8854 138.323 -49.6689 202.136 93.7812 -59.3661 348.498 -1671.86 PRESSAVG: 686700 698.47 -49.4526 51.8921 -49.4526 670.41 101.387 58.8244 101.869 -1334.74 GPRESSAVG: 686700 691.694 -37.1466 44.2668 -42.3445 667.984 80.7155 60.1125 116.088 -1320.5 ENERGY: 686700 6404.6193 12257.7389 4945.7382 251.8503 -113314.1313 1123.4545 1.8966 0.0000 35288.4007 -53040.4328 309.1750 -88328.8335 -52854.3080 309.2169 -12569.3437 -386.7483 455703.8643 11.3788 13.0600 SMD 686800 -7.30577 -13.3037 0.422444 0 0 -664.374 PRESSURE: 686800 -11126.8 -205.479 -48.7285 -205.479 -11802.1 129.14 -44.9366 139.313 -12865.4 GPRESSURE: 686800 1186.23 6.8602 43.0666 44.419 824.878 307.547 42.2537 81.9739 -784.36 PRESSAVG: 686800 624.634 60.7292 17.5363 60.7292 619.444 28.163 23.8784 39.4059 -1234.63 GPRESSAVG: 686800 626.826 64.6182 21.8748 52.9261 620.32 43.3782 19.5846 43.9303 -1253.24 ENERGY: 686800 6513.4679 12160.9831 4995.8191 244.8914 -113483.9358 1375.9069 1.2102 0.0000 35184.0577 -53007.5995 308.2608 -88191.6572 -52820.8343 309.3166 -11931.4404 408.9148 455894.4075 3.1509 -2.0308 SMD 686900 -7.08584 -13.1639 0.616468 0 0 -732.124 PRESSURE: 686900 -11642.3 -204.715 463.691 -204.715 -11556.8 69.378 467.196 70.6421 -13298.7 GPRESSURE: 686900 550.298 -13.1633 333.754 -16.5345 750.99 -137.521 292.174 21.1219 -1230.03 PRESSAVG: 686900 628.753 -57.0293 37.2304 -57.0293 607.141 -18.8852 44.5386 -16.2605 -1234.36 GPRESSAVG: 686900 629.028 -60.6763 23.2614 -59.0528 602.386 -26.6388 49.2518 -20.9751 -1228.74 ENERGY: 686900 6401.0880 12281.5151 4982.9955 222.6375 -113216.5219 1231.7575 1.0613 0.0000 35116.4660 -52979.0010 307.6686 -88095.4670 -52791.9430 308.4580 -12165.9455 23.7523 456560.5293 0.5119 0.8922 SMD 687000 -6.98025 -13.3121 0.210401 0 0 -591.406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 687000 -11533.3 -253.933 29.7116 -253.933 -11790.9 284.171 40.6269 274.042 -13168 GPRESSURE: 687000 382.829 -55.6841 -166.008 1.99031 286.321 172.84 -205.572 171.621 -1144.8 PRESSAVG: 687000 587.631 55.5577 -18.373 55.5577 557.096 36.1242 -13.8824 28.5437 -1120.59 GPRESSAVG: 687000 587.712 58.5161 -7.55946 60.8995 550.749 38.0068 -21.4793 30.9172 -1118.49 TIMING: 687000 CPU: 15678.2, 0.0227487/step Wall: 15678.2, 0.0227487/step, 33.5733 hours remaining, 176.097656 MB of memory 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 6461.1913 12138.1726 5033.7076 239.6510 -113116.1236 1190.9471 2.6611 0.0000 35111.6875 -52938.1056 307.6268 -88049.7930 -52747.0491 308.8110 -12164.0671 -158.5508 457419.0605 8.0456 6.6578 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 -7.25103 -12.5904 -0.103453 0 0 -482.722 PRESSURE: 687100 -11605.4 8.0663 -131.467 8.0663 -11761.1 59.3168 -130.992 60.4333 -12669.5 GPRESSURE: 687100 562.576 58.5355 -301.496 136.595 751.119 51.4639 -251.459 181.482 -733.423 PRESSAVG: 687100 614.2 40.4285 -83.1291 40.4285 604.249 27.6111 -82.1811 23.7354 -1176.57 GPRESSAVG: 687100 617.354 43.726 -76.3686 32.7762 616.429 21.2382 -79.5487 30.9853 -1180.94 ENERGY: 687100 6499.5806 12213.6248 5004.3596 259.3281 -113113.8600 1118.9858 2.1747 0.0000 35066.8519 -52948.9543 307.2339 -88015.8062 -52769.7135 309.0557 -12011.9971 193.4242 456139.9994 13.9589 17.6144 SMD 687200 -7.4402 -12.3284 -0.399143 0 0 -380.348 PRESSURE: 687200 -11762.4 -263.317 -290.43 -263.317 -11377.6 218.76 -292.394 225.121 -12656 GPRESSURE: 687200 637.459 -152.876 -178.012 -139.737 929.135 -7.42133 -195.015 164.239 -809.279 PRESSAVG: 687200 484.432 84.4867 -88.0354 84.4867 596.475 215.825 -88.3329 218.404 -1116.78 GPRESSAVG: 687200 487.608 71.9094 -89.2434 85.7756 602.357 218.026 -88.7949 207.603 -1122.75 ENERGY: 687200 6411.1172 12229.9257 5042.0287 265.6860 -113518.4102 1295.7458 2.5907 0.0000 35349.9713 -52921.3449 309.7145 -88271.3162 -52733.4761 309.3963 -11931.9693 252.4382 455448.0344 -11.9570 -10.9270 SMD 687300 -7.54621 -12.4266 -0.331004 0 0 -404.366 PRESSURE: 687300 -11650 -149.718 -36.0249 -149.718 -12199.1 149.096 -33.7164 155.138 -13685.3 GPRESSURE: 687300 499.66 -134.255 -141.717 37.6789 39.0125 -62.0486 -167.447 212.177 -1441.83 PRESSAVG: 687300 564.004 9.40538 19.4897 9.40538 505.551 99.8507 17.1624 104.111 -1071.59 GPRESSAVG: 687300 551.956 10.7213 10.0721 17.1482 501.348 95.6056 18.6855 109.256 -1060.3 ENERGY: 687300 6285.6520 12279.3045 5036.8545 238.5593 -113335.1252 1216.9776 1.9537 0.0000 35298.6973 -52977.1262 309.2652 -88275.8235 -52785.0785 309.9086 -12511.4706 -301.0536 455591.3343 -0.6788 -2.3306 SMD 687400 -7.45221 -12.4608 0.154723 0 0 -573.453 PRESSURE: 687400 -11485.2 -146.113 -20.9333 -146.113 -12193.9 -143.079 -14.8496 -142.568 -13760.6 GPRESSURE: 687400 652.589 37.5592 -155.604 -84.2572 143.661 -66.8946 -64.377 -193.859 -1654.32 PRESSAVG: 687400 706.053 34.3911 -22.7051 34.3911 531.453 -33.5936 -17.9146 -30.2454 -1214.82 GPRESSAVG: 687400 709.871 37.4443 -18.9666 17.7587 525.823 -11.5074 -18.6006 -24.7352 -1219.75 ENERGY: 687400 6374.1691 12082.6973 5062.6038 250.2171 -113166.5332 1214.5920 4.6150 0.0000 35101.4297 -53076.2091 307.5369 -88177.6388 -52879.0301 308.8755 -12479.8915 -286.0244 456150.2723 7.5622 5.3159 SMD 687500 -7.66093 -12.9049 0.258317 0 0 -609.788 PRESSURE: 687500 -10764.1 90.7736 23.3024 90.7736 -11138.6 118.475 23.9424 114.861 -12809.2 GPRESSURE: 687500 1142.04 99.7333 -103.074 162.492 1023.67 -34.7156 -155.015 147.999 -599.535 PRESSAVG: 687500 627.149 27.7187 24.1909 27.7187 624.945 48.865 27.5422 47.7761 -1237.68 GPRESSAVG: 687500 619.726 26.1775 20.6763 44.1219 630.711 35.6897 44.544 41.7198 -1239.12 ENERGY: 687500 6415.6569 12104.2609 5115.6529 239.0250 -113650.4558 1310.5729 3.1213 0.0000 35416.2373 -53045.9286 310.2950 -88462.1659 -52856.6479 308.6705 -11570.6229 522.0583 454901.4107 4.8054 3.7709 SMD 687600 -7.0432 -12.9751 0.432187 0 0 -670.537 PRESSURE: 687600 -11498.3 -299.099 -225.154 -299.099 -10987.2 319.435 -220.727 311.282 -13033.9 GPRESSURE: 687600 701.241 -241.339 -184.63 -256.541 754.534 335.62 -77.725 397.956 -847.888 PRESSAVG: 687600 525.015 40.3083 -34.0711 40.3083 712.968 -26.8596 -32.9877 -35.8456 -1153.68 GPRESSAVG: 687600 528.192 42.3086 -16.5057 39.2292 704.262 -20.2944 -43.7741 -33.3074 -1151.69 ENERGY: 687600 6434.1691 12168.4209 4996.0042 236.6448 -113318.9480 1117.2836 2.9547 0.0000 35305.3300 -53058.1408 309.3233 -88363.4707 -52869.2508 308.9824 -11839.8055 202.6290 456129.4459 28.1006 26.9210 SMD 687700 -7.10311 -13.1751 0.372366 0 0 -650.103 PRESSURE: 687700 -11837.7 -126.862 28.5821 -126.862 -11133.7 -401.126 28.5825 -406.351 -13068.3 GPRESSURE: 687700 565.777 45.2794 56.4203 65.6735 684.361 -112.255 79.4393 -193.983 -1178.5 PRESSAVG: 687700 604.035 11.0555 -17.6741 11.0555 781.509 4.78882 -13.9838 -1.94247 -1442.83 GPRESSAVG: 687700 597.886 14.0823 -24.3679 12.7185 781.677 5.1752 -13.6559 -3.80203 -1433.27 ENERGY: 687700 6323.1605 12152.3926 5022.2029 249.6239 -113494.9033 1346.1249 1.8139 0.0000 35364.2377 -53035.3469 309.8395 -88399.5846 -52839.3187 309.0571 -12013.2171 23.8810 455968.9701 -19.0956 -17.9034 SMD 687800 -7.33027 -13.1228 0.130466 0 0 -566.416 PRESSURE: 687800 -11696.4 -370.851 -78.6182 -370.851 -11363.3 -41.2088 -83.9019 -42.4484 -13765.8 GPRESSURE: 687800 224.488 -247.175 -39.2892 -209.408 341.881 46.9105 -183.68 27.0642 -1859.98 PRESSAVG: 687800 600.326 -155.235 -8.55982 -155.235 735.922 -66.5205 -10.9159 -72.6471 -1291.15 GPRESSAVG: 687800 610.258 -151.754 -9.44949 -154.79 740.663 -65.6138 -3.02012 -70.6576 -1295.36 ENERGY: 687800 6393.5626 12166.6542 5009.5353 240.7939 -113269.4824 1097.2529 1.4618 0.0000 35267.6436 -53092.5781 308.9932 -88360.2217 -52903.5370 309.1782 -12275.1782 -431.2034 456312.5396 15.0342 18.5196 SMD 687900 -7.34353 -13.033 0.298059 0 0 -624.984 PRESSURE: 687900 -11778 -301.616 -68.2442 -301.616 -11201.6 171.077 -77.5189 167.775 -13360.8 GPRESSURE: 687900 379.621 -217.659 -53.184 -33.2196 609.965 218.075 -17.538 116.36 -1041.28 PRESSAVG: 687900 530.845 -92.9704 -48.5597 -92.9704 796.264 -29.0494 -55.3624 -28.9888 -1244.08 GPRESSAVG: 687900 538.843 -104.682 -50.0038 -97.1129 792.425 -34.0919 -63.113 -25.8843 -1240.24 ENERGY: 687900 6457.2992 12214.0380 5048.0032 236.3029 -113460.4465 1155.6860 1.2509 0.0000 35378.0367 -52969.8295 309.9604 -88347.8662 -52785.9943 309.5099 -12113.4718 -17.2299 455691.9444 27.6748 30.3411 SMD 688000 -7.74393 -13.1394 0.331379 0 0 -636.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 688000 -12184.5 -64.6946 -255.278 -64.6946 -11443.8 -180.332 -260.632 -178.175 -13715.3 GPRESSURE: 688000 174.548 -104.496 -135.998 110.151 368.406 68.9106 -25.495 -77.3094 -1450.51 PRESSAVG: 688000 549.072 -40.5848 -64.9873 -40.5848 721.636 -52.3903 -72.7347 -53.8149 -1215.88 GPRESSAVG: 688000 543.434 -24.5492 -69.8002 -37.6927 722.245 -44.6418 -68.6457 -51.5495 -1211.42 TIMING: 688000 CPU: 15700.9, 0.0227162/step Wall: 15700.9, 0.0227162/step, 33.519 hours remaining, 176.097656 MB of memory 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 6448.1963 12325.9164 5078.5296 242.6351 -113089.3005 971.3689 0.9991 0.0000 35092.8110 -52928.8441 307.4614 -88021.6551 -52737.9060 309.6467 -12447.8655 -302.5188 456425.1338 18.2775 18.0849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 688000 SMD 688100 -7.4867 -13.2424 0.238536 0 0 -605.001 PRESSURE: 688100 -11388.3 -107.395 -74.8281 -107.395 -11559 -152.724 -86.4925 -158.171 -13271.3 GPRESSURE: 688100 926.493 -121.39 95.1411 -200.979 839.532 92.3328 109.373 148.846 -916.342 PRESSAVG: 688100 619.122 -57.469 75.5746 -57.469 624.487 -137.091 66.0276 -139.997 -1308.46 GPRESSAVG: 688100 611.736 -76.4469 85.6746 -60.06 628.442 -138.501 67.2193 -136.239 -1314.94 ENERGY: 688100 6411.9068 12257.3104 5063.3979 256.6346 -113649.6669 1466.2565 2.0597 0.0000 35282.6638 -52909.4370 309.1248 -88192.1008 -52726.4336 309.0154 -12072.8472 283.2277 455283.1951 -21.6168 -24.9207 SMD 688200 -7.57036 -12.7971 0.627472 0 0 -740.463 PRESSURE: 688200 -12336.9 -304.935 186.336 -304.935 -11877.7 -558.077 182.926 -567.486 -14352.5 GPRESSURE: 688200 180.943 -229.886 36.5797 -138.607 361.673 -417.69 93.1757 -314.823 -1908.78 PRESSAVG: 688200 627.507 -118.963 -8.65812 -118.963 670.028 -179.35 -15.8852 -189.046 -1338.62 GPRESSAVG: 688200 631.672 -105.329 -13.9145 -116.699 663.136 -175.215 -21.9185 -203.671 -1343.19 ENERGY: 688200 6474.2974 12230.2124 4981.0515 236.4445 -113226.4174 1100.9187 1.9386 0.0000 35331.3418 -52870.2124 309.5512 -88201.5542 -52689.1272 309.8703 -12855.7057 -455.3889 455742.0773 -13.6953 -16.1275 LDB: ============= START OF LOAD BALANCING ============== 15714.2 LDB: ============== END OF LOAD BALANCING =============== 15714.2 SMD 688300 -8.08749 -12.8146 0.0643636 0 0 -545.189 PRESSURE: 688300 -11105.5 37.0736 -157.445 37.0736 -11604 -206.534 -150.37 -213.274 -13834.5 GPRESSURE: 688300 941.114 109.489 101.891 7.25748 506.987 -66.1297 -43.2486 -55.8212 -1385.56 PRESSAVG: 688300 679.795 -15.7738 -51.3241 -15.7738 587.452 -83.5678 -47.0117 -87.6903 -1133.13 GPRESSAVG: 688300 678.813 -20.7486 -49.4575 -12.917 592.305 -95.3167 -46.9166 -82.0252 -1131.52 ENERGY: 688300 6461.5584 12234.3206 4950.8469 232.9776 -113331.4462 1221.1854 1.2096 0.0000 35268.7094 -52960.6383 309.0025 -88229.3476 -52780.0139 309.3270 -12181.3283 20.8471 456126.5101 44.7066 46.5325 LDB: ============= START OF LOAD BALANCING ============== 15716.5 LDB: TIME 15716.5 LOAD: AVG 1.56403 MAX 1.61063 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2849 LDB: TIME 15716.5 LOAD: AVG 1.56403 MAX 1.61063 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2849 LDB: ============== END OF LOAD BALANCING =============== 15716.5 SMD 688400 -7.6673 -12.1229 -0.0446772 0 0 -507.656 PRESSURE: 688400 -10972 -193.617 31.2158 -193.617 -11498.3 -313.843 33.1743 -323.654 -13177 GPRESSURE: 688400 901.102 63.3225 21.2794 7.86672 817.01 -227.361 -31.8274 -174.643 -1122.97 PRESSAVG: 688400 694.609 -64.3269 -101.782 -64.3269 634.748 -31.2429 -98.7617 -40.7917 -1316.02 GPRESSAVG: 688400 686.858 -66.4345 -105.227 -69.6203 639.828 -30.5658 -97.9317 -41.6543 -1310.99 ENERGY: 688400 6340.9198 12230.3724 5018.4255 242.4108 -113462.8568 1409.6689 2.1061 0.0000 35276.3109 -52942.6423 309.0691 -88218.9533 -52758.6344 309.3096 -11882.4156 198.3810 455775.9443 4.4445 5.2308 SMD 688500 -8.00403 -11.9522 -0.433748 0 0 -372.843 PRESSURE: 688500 -11959.7 -631.37 -156.812 -631.37 -11656.1 -73.5836 -158.305 -88.6887 -13683.7 GPRESSURE: 688500 404.702 -247.923 -59.4936 -191.479 439.984 76.4544 169.911 9.143 -1667.05 PRESSAVG: 688500 636.901 -105.564 -77.6732 -105.564 758.146 1.95677 -79.8004 -9.88644 -1395.1 GPRESSAVG: 688500 645.958 -97.8763 -70.2991 -99.9053 745.375 13.4098 -85.1317 -1.79878 -1397.77 ENERGY: 688500 6431.6645 12293.8341 5063.3961 239.9140 -113595.9592 1387.8440 2.8347 0.0000 35138.0044 -53038.4674 307.8573 -88176.4718 -52858.3617 309.2469 -12433.1567 -274.1203 455397.5695 -0.0183 -2.1458 SMD 688600 -8.24041 -11.545 -0.638852 0 0 -301.938 PRESSURE: 688600 -11833.1 -116.315 -583.063 -116.315 -11212.6 135.396 -585.037 106.226 -13440.9 GPRESSURE: 688600 624.912 -102.026 -363.442 21.8047 945.902 48.9277 -183.139 35.0536 -1426.77 PRESSAVG: 688600 698.932 -167.111 -90.7585 -167.111 767.57 20.2572 -89.5819 -0.639642 -1383.07 GPRESSAVG: 688600 701.099 -174.24 -91.5143 -173.705 779.904 17.695 -82.3516 -11.2922 -1384.03 ENERGY: 688600 6446.0115 12207.8776 4992.2110 268.6948 -113422.0989 1244.9705 4.5408 0.0000 35147.4508 -53110.3420 307.9401 -88257.7927 -52924.9414 309.3404 -12162.2019 48.0135 455813.4642 27.8101 32.3230 SMD 688700 -8.14258 -11.574 -0.350612 0 0 -402.418 PRESSURE: 688700 -11336.9 -419.6 71.9077 -419.6 -11957.6 108.626 69.0099 87.9029 -13752.8 GPRESSURE: 688700 624.336 -150.882 229.91 -194.899 246.644 43.1049 226.426 -54.1074 -1558.97 PRESSAVG: 688700 737.368 -217.57 5.24911 -217.57 557.621 56.7055 5.5939 32.5687 -1294.48 GPRESSAVG: 688700 726.083 -207.294 0.182626 -217.55 559.823 54.8401 -4.5186 34.0041 -1293.35 ENERGY: 688700 6551.8426 12179.9433 4987.3395 276.1639 -113544.9540 1301.7232 3.8300 0.0000 35220.5292 -53023.5823 308.5804 -88244.1115 -52838.9344 309.5152 -12349.1238 -229.3291 455952.3197 0.1699 -2.4825 SMD 688800 -8.56138 -11.5425 -0.362784 0 0 -398.537 PRESSURE: 688800 -11722 -236.903 -290.893 -236.903 -11388.8 -183.938 -295.665 -204.841 -13635.4 GPRESSURE: 688800 778.125 -50.5685 -359.732 -185.636 637.73 -100.254 -172.22 -3.85204 -1397.41 PRESSAVG: 688800 675.973 -169.356 -154.747 -169.356 606.441 85.1804 -158.998 62.6183 -1306.9 GPRESSAVG: 688800 677.439 -181.796 -142.669 -159.616 604.446 86.6212 -155.909 71.2873 -1302.22 ENERGY: 688800 6449.9762 12246.0815 4991.2795 256.7288 -113415.4862 1326.4666 4.7729 0.0000 35102.7507 -53037.4301 307.5485 -88140.1808 -52856.8677 309.7023 -12248.7466 6.1474 455753.4990 -8.1622 -6.7774 SMD 688900 -8.59478 -11.6312 -0.100901 0 0 -489.861 PRESSURE: 688900 -11328.2 -211.486 -296.077 -211.486 -10640.8 236.73 -302.443 224.024 -13254.6 GPRESSURE: 688900 878.129 55.6859 -510.606 -134.509 1224.94 237.765 -365.999 349.473 -1125.01 PRESSAVG: 688900 565.757 -96.019 -7.68954 -96.019 664.283 105.75 -13.0029 88.0339 -1258.55 GPRESSAVG: 688900 571.838 -93.5055 -19.0378 -101.803 657.211 105.623 -1.94949 89.7966 -1265.17 ENERGY: 688900 6348.8186 12316.9888 5022.9499 260.4870 -113316.9550 1320.3661 2.3885 0.0000 34976.9243 -53068.0318 306.4461 -88044.9561 -52880.0950 308.7085 -11741.1832 326.0216 456096.1706 -9.5023 -12.0415 SMD 689000 -8.01012 -12.1801 -0.0579032 0 0 -505.146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 689000 -11686.3 -399.039 -232.904 -399.039 -12092.3 -78.7323 -244.024 -96.6051 -13279.3 GPRESSURE: 689000 499.192 -293.037 -249.21 -117.003 405.989 89.7414 -352.398 -65.7777 -1264.01 PRESSAVG: 689000 544.529 -165.544 -114.69 -165.544 628.381 23.8313 -124.617 10.0782 -1194.78 GPRESSAVG: 689000 541.538 -172.034 -107.593 -170.969 636.17 23.5909 -135.743 -6.76076 -1199.81 TIMING: 689000 CPU: 15723.7, 0.0227839/step Wall: 15723.7, 0.0227839/step, 33.6126 hours remaining, 176.097656 MB of memory 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 6542.2802 12164.0257 5033.8373 240.8288 -113321.7972 1192.0559 3.3601 0.0000 35081.3289 -53064.0803 307.3608 -88145.4092 -52882.5855 308.4145 -12352.6457 -119.6108 456026.1655 -7.2894 -7.3658 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 -7.77474 -12.5761 0.123094 0 0 -568.371 PRESSURE: 689100 -12238.7 -132.871 -320.46 -132.871 -12137 195.41 -320.339 184.078 -13728.2 GPRESSURE: 689100 -80.7401 -303.462 -281.568 -84.2212 214.019 286.411 -45.9838 161.585 -1715.88 PRESSAVG: 689100 628.196 -125.169 -42.5522 -125.169 714.568 -4.10786 -49.5821 -18.3128 -1292.46 GPRESSAVG: 689100 627.662 -128.487 -52.144 -125.049 715.241 -9.58441 -47.7007 -5.66277 -1288.02 ENERGY: 689100 6351.4189 12331.3229 5046.9865 262.0205 -113209.9451 976.7702 4.1712 0.0000 35145.7862 -53091.4688 307.9255 -88237.2550 -52893.4758 308.2159 -12701.2838 -527.5337 455929.1815 16.7688 18.2948 SMD 689200 -7.20941 -12.7732 0.267022 0 0 -618.718 PRESSURE: 689200 -11471.7 -107.598 -240.133 -107.598 -11604.7 -408.845 -243.355 -419.988 -13020.8 GPRESSURE: 689200 868.528 -67.1445 -120.62 -169.753 563.012 -350.461 69.7605 -302.007 -1074.09 PRESSAVG: 689200 485.685 -111.333 -180.249 -111.333 785.08 -41.541 -181.313 -52.6653 -1304.53 GPRESSAVG: 689200 496.633 -104.12 -175.604 -110.516 773.808 -45.355 -166.406 -48.9043 -1307.93 ENERGY: 689200 6391.8990 12310.3869 5058.7903 248.5732 -113216.2890 999.4605 2.8656 0.0000 35064.6403 -53139.6732 307.2146 -88204.3135 -52956.3638 308.3547 -12032.4185 119.1508 455239.4059 -11.2546 -12.4958 SMD 689300 -7.13525 -13.0334 0.115462 0 0 -566.414 PRESSURE: 689300 -12170.3 -80.9125 -444.65 -80.9125 -11894.3 38.1245 -450.008 17.5737 -12901.5 GPRESSURE: 689300 512.174 -128.096 -159.411 -140.376 659.397 120.511 -182.498 -113.147 -892.618 PRESSAVG: 689300 535.43 -71.9422 -92.2995 -71.9422 643.982 0.943132 -98.3293 -12.6249 -1139.83 GPRESSAVG: 689300 536.917 -70.6219 -85.2486 -66.0519 652.916 8.2621 -114.704 -21.2345 -1145.75 ENERGY: 689300 6471.1646 12232.5435 5046.2387 243.0716 -113558.1298 1181.7077 4.0415 0.0000 35143.7860 -53235.5763 307.9080 -88379.3623 -53052.5564 308.0594 -12322.0232 92.9845 454263.0809 13.1934 14.6935 SMD 689400 -7.47494 -12.7487 0.292629 0 0 -628.309 PRESSURE: 689400 -11824.3 -283.225 -393.675 -283.225 -11563.6 67.9928 -386.205 44.8595 -13775.1 GPRESSURE: 689400 350.979 -228.903 -206.664 -111.876 628.376 9.08705 -145.611 -108.626 -1450.91 PRESSAVG: 689400 605.73 -140.236 -210.598 -140.236 680.902 17.1099 -211.448 -5.75254 -1182.93 GPRESSAVG: 689400 593.691 -133.499 -215.261 -150.367 677.258 13.747 -206.55 -15.2386 -1173.84 ENERGY: 689400 6407.4745 12273.7311 4958.1613 254.7067 -113476.4524 1131.4979 5.4186 0.0000 35328.0383 -53117.4240 309.5223 -88445.4623 -52934.1450 308.1616 -12387.6768 -157.1859 456050.5727 34.5674 32.3705 SMD 689500 -7.40543 -12.736 0.127456 0 0 -571.276 PRESSURE: 689500 -11609 -112.37 -281.371 -112.37 -11222.2 25.2879 -279.747 -1.77784 -13418.5 GPRESSURE: 689500 643.042 9.93009 -36.4597 20.7941 767.846 -140.076 -47.2078 -252.683 -1308.01 PRESSAVG: 689500 647.69 -104.745 -109.324 -104.745 713.666 -64.9895 -104.434 -89.8618 -1387.48 GPRESSAVG: 689500 645.25 -109.925 -118.302 -94.8601 715.763 -67.3747 -100.742 -76.4577 -1385.24 ENERGY: 689500 6374.9072 12239.9907 5058.7392 241.8238 -113476.6132 1197.4379 4.9518 0.0000 35287.0539 -53071.7088 309.1632 -88358.7627 -52880.6714 309.1687 -12083.2518 34.2928 455651.8217 -8.7075 -8.0760 SMD 689600 -7.58114 -13.1458 0.182159 0 0 -590.627 PRESSURE: 689600 -12038.8 -148.231 112.124 -148.231 -11278.3 -247.449 114.269 -261.96 -13373.2 GPRESSURE: 689600 229.485 122.244 94.5899 -135.939 608.195 -298.496 209.973 -98.1977 -1222.18 PRESSAVG: 689600 666.577 -112.987 -188.041 -112.987 732.641 -25.6797 -185.995 -46.8712 -1380.28 GPRESSAVG: 689600 684.183 -109.384 -186.132 -112.709 727.346 -18.1824 -181.399 -52.0424 -1380.04 ENERGY: 689600 6353.9223 12188.9316 5043.5883 241.2057 -113263.2714 913.4007 2.8193 0.0000 35372.0691 -53147.3344 309.9081 -88519.4035 -52956.1976 308.5312 -12230.0959 -128.1670 455129.1836 6.3140 10.4978 SMD 689700 -7.17083 -13.1008 0.378941 0 0 -659.335 PRESSURE: 689700 -11200.3 -75.5172 -112.012 -75.5172 -11691.4 -87.6566 -109.291 -109.683 -13460.1 GPRESSURE: 689700 830.106 -81.3775 49.2692 -116.006 584.031 -112.428 -13.0994 21.8312 -1363.3 PRESSAVG: 689700 611.045 -72.4697 -158.323 -72.4697 762.448 -107.504 -157.94 -126.258 -1297.19 GPRESSAVG: 689700 600.675 -72.0706 -151.983 -79.8902 769.041 -115.57 -168.787 -123.826 -1303.06 ENERGY: 689700 6352.4141 12190.2087 5044.2626 238.2583 -113316.9930 1162.8298 3.1329 0.0000 35118.7198 -53207.1667 307.6884 -88325.8865 -53020.3263 308.8074 -12117.2483 16.9442 455495.7911 25.4346 22.2178 SMD 689800 -7.50807 -13.2089 0.245504 0 0 -613.327 PRESSURE: 689800 -11655 -128.887 -327.529 -128.887 -11664.3 -314.695 -335.599 -343.992 -13578.9 GPRESSURE: 689800 833.99 -259.905 -165.75 -198.223 578.556 -151.042 -252.299 -85.362 -1325.91 PRESSAVG: 689800 642.719 -86.8536 -126.777 -86.8536 705.173 -81.6857 -128.392 -107.857 -1305.07 GPRESSAVG: 689800 643.709 -91.0148 -117.511 -82.9769 711.899 -81.5725 -124.985 -109.487 -1308.82 ENERGY: 689800 6470.6050 12237.5640 5067.8127 238.3980 -113598.5272 1371.6060 4.0131 0.0000 34994.3719 -53214.1564 306.5989 -88208.5283 -53027.9049 308.3019 -12299.3745 28.8782 454961.2028 14.2727 15.5969 SMD 689900 -7.3921 -12.9111 0.273038 0 0 -623.24 PRESSURE: 689900 -11475 -481.484 -199.762 -481.484 -11241.8 -48.1228 -201.016 -75.0917 -13240 GPRESSURE: 689900 893.238 -378.309 61.5212 -510.769 847.066 -64.2483 -53.9703 -35.1651 -1189.73 PRESSAVG: 689900 607.126 -102.134 -116.669 -102.134 624.938 -33.8293 -116.952 -61.8126 -1295.97 GPRESSAVG: 689900 610.373 -105.05 -130.454 -97.8667 612.08 -32.3784 -120.093 -70.9495 -1293.35 ENERGY: 689900 6417.4418 12158.1545 5033.9646 250.0995 -113340.2149 1094.7497 3.2037 0.0000 35225.6494 -53156.9519 308.6252 -88382.6013 -52972.4857 308.9816 -11985.5890 183.5257 454163.7499 -21.3036 -23.6340 SMDTITLE: TS CURRENT_POSITION FORCE SMD 690000 -7.74625 -12.8287 0.215449 0 0 -603.581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 690000 -11887.5 11.4074 -292.991 11.4074 -10844 -116.902 -285.069 -140.052 -13214.2 GPRESSURE: 690000 377.13 83.4009 -38.6555 -48.318 1145.96 -109.345 -248.404 -191.542 -1250.8 PRESSAVG: 690000 529.595 -158.922 -72.9563 -158.922 747.221 -118.756 -67.8787 -144.674 -1216.01 GPRESSAVG: 690000 519.054 -153.66 -73.2814 -170.13 751.665 -116.395 -67.1826 -131.031 -1209.21 TIMING: 690000 CPU: 15746.5, 0.0227714/step Wall: 15746.5, 0.0227714/step, 33.5878 hours remaining, 176.097656 MB of memory 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 6230.7997 12177.5128 5038.0726 260.4333 -113293.5679 1187.7367 3.3221 0.0000 35243.2837 -53152.4070 308.7797 -88395.6907 -52959.0024 308.5814 -11981.9066 90.7635 454801.7929 20.2687 20.5026 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 -7.48626 -12.9017 0.244577 0 0 -614.048 PRESSURE: 690100 -11330.5 -136.115 -68.3396 -136.115 -11627.6 -145.465 -61.5363 -173.374 -13462.6 GPRESSURE: 690100 968.168 -224.046 -50.4594 -184.215 755.041 -191.264 65.8651 -263.155 -1343.05 PRESSAVG: 690100 488.981 -116 -50.9088 -116 735.012 4.46194 -43.4004 -21.2571 -1257.85 GPRESSAVG: 690100 490.532 -108.283 -43.5565 -118.048 735.353 4.94192 -37.7643 -26.1446 -1259.93 ENERGY: 690100 6325.5498 12167.3446 4977.1404 245.0633 -113816.5932 1448.0989 2.9534 0.0000 35416.6347 -53233.8082 310.2985 -88650.4429 -53046.3087 309.1935 -12140.2269 126.7198 454060.9037 -11.2872 -11.3491 SMD 690200 -7.04447 -12.8565 0.0777453 0 0 -556.438 PRESSURE: 690200 -11318.2 -373.296 -328.186 -373.296 -11534.1 84.5621 -327.265 49.8721 -13070.4 GPRESSURE: 690200 653.343 -188.837 -122.164 -336.198 568.956 80.3957 -331.819 61.7553 -1132.24 PRESSAVG: 690200 529.725 -249.815 -13.7725 -249.815 706.385 -5.36824 -9.29978 -36.1756 -1268.55 GPRESSAVG: 690200 535.086 -255.964 -17.6159 -231.475 710.625 -6.0715 -16.3853 -40.3157 -1267.47 ENERGY: 690200 6310.4041 12107.3548 4992.0014 261.4669 -113260.6326 1093.1689 4.0103 0.0000 35250.6645 -53241.5618 308.8444 -88492.2263 -53053.3784 309.2702 -11974.2340 30.0205 454914.1929 -10.8117 -7.2545 SMD 690300 -7.25558 -13.0271 0.228095 0 0 -609.016 PRESSURE: 690300 -11680.5 -190.134 -68.9167 -190.134 -10966.1 111.887 -65.9492 83.0069 -13737.4 GPRESSURE: 690300 571.617 -4.72731 137.835 -40.1798 833.319 75.1446 54.5727 56.9951 -1473.78 PRESSAVG: 690300 537.405 -128.88 -124.588 -128.88 696.807 -60.048 -122.512 -91.2083 -1186.38 GPRESSAVG: 690300 534.538 -134.442 -121.581 -134.694 697.493 -60.2885 -119.285 -84.9774 -1191.91 ENERGY: 690300 6381.3029 12141.8694 5055.4714 255.4612 -113361.1388 1148.0709 4.4113 0.0000 35127.3241 -53247.2276 307.7638 -88374.5517 -53060.3640 308.5446 -12127.9938 -22.9491 454946.7188 15.9440 13.3752 SMD 690400 -7.09317 -12.6571 0.248847 0 0 -616.573 PRESSURE: 690400 -11645.9 -308.82 20.4655 -308.82 -11172.5 -367.161 22.218 -392.819 -13637 GPRESSURE: 690400 693.696 -227.018 169.264 -244.953 865.56 34.4497 90.2288 -133.725 -1240.58 PRESSAVG: 690400 593.161 -95.3987 -10.1985 -95.3987 622.055 -18.5878 -8.80315 -46.1551 -1277.18 GPRESSAVG: 690400 594.994 -94.0365 -7.9439 -87.4454 613.619 -23.1264 -9.63676 -39.3869 -1276.46 ENERGY: 690400 6392.8700 12248.4111 5071.0087 251.4717 -113412.7876 1201.8217 3.8890 0.0000 35033.7984 -53209.5171 306.9444 -88243.3155 -53024.6881 308.5569 -12151.8019 106.2243 454197.6650 -20.6559 -22.6160 SMD 690500 -7.65772 -13.0096 0.279193 0 0 -627.462 PRESSURE: 690500 -11431.2 -22.2202 -387.675 -22.2202 -11782.3 -109.77 -389.614 -130.703 -13423.8 GPRESSURE: 690500 537.751 67.4959 -138.025 -34.1697 511.866 40.1911 -220.307 -42.3538 -1436.91 PRESSAVG: 690500 653.05 -97.4317 -91.6203 -97.4317 582.016 -27.5088 -92.9973 -53.766 -1251.66 GPRESSAVG: 690500 656.555 -93.1634 -90.2349 -114.732 592.658 -24.0527 -91.925 -71.1848 -1248.96 ENERGY: 690500 6307.0302 12120.6832 5024.8386 233.6881 -113129.3919 1079.7399 2.9733 0.0000 35144.5519 -53215.8867 307.9147 -88360.4386 -53031.8737 308.0643 -12212.4343 -129.0996 454853.2583 -5.5300 0.0843 SMD 690600 -7.51701 -12.9032 0.728894 0 0 -784.034 PRESSURE: 690600 -11178.1 169.631 -310.085 169.631 -11355.8 -314.8 -316.819 -328.148 -13472 GPRESSURE: 690600 781.834 251.62 -65.2721 102.862 959.648 -294.629 -301.194 -158.525 -1406.65 PRESSAVG: 690600 709.199 -68.9694 58.9969 -68.9694 674.44 -133.545 53.7023 -151.565 -1190.65 GPRESSAVG: 690600 696.233 -64.1866 45.5041 -65.6932 670.531 -137.358 56.2995 -145.468 -1190.33 ENERGY: 690600 6346.8825 12196.3829 5000.0173 242.6224 -113394.7463 1234.0352 2.6379 0.0000 35166.6358 -53205.5321 308.1082 -88372.1679 -53014.2618 307.7993 -12001.9838 111.6095 453582.9717 64.3308 58.8115 SMD 690700 -7.12912 -13.0589 0.528611 0 0 -714.804 PRESSURE: 690700 -11138.4 -191.683 49.0013 -191.683 -10844.4 -372.003 57.1658 -389.406 -13010.5 GPRESSURE: 690700 1043.77 -314.626 192.505 -176.227 1293.38 -406.819 -55.7369 -247.3 -653.993 PRESSAVG: 690700 605.619 -15.3099 0.149509 -15.3099 624.154 -67.5355 -1.0284 -78.1328 -1324.71 GPRESSAVG: 690700 612.153 -14.618 -4.33027 -11.1259 621.321 -63.6411 -1.94435 -81.7203 -1325.35 ENERGY: 690700 6406.1439 12309.7245 5025.9559 256.4586 -113428.0486 1326.1316 3.6191 0.0000 35178.5964 -52921.4186 308.2130 -88100.0150 -52742.5316 308.8428 -11664.4444 561.0531 452569.1164 -31.6470 -30.6236 SMD 690800 -7.34014 -12.8073 0.397377 0 0 -669.561 PRESSURE: 690800 -11536.3 -132.511 -205.782 -132.511 -11154.1 -159.873 -201.488 -179.61 -13105.3 GPRESSURE: 690800 711.021 -210.736 -132.465 -109.142 1047.27 -93.1933 34.5938 34.261 -971.011 PRESSAVG: 690800 627.422 -118.363 -21.6742 -118.363 757.059 -81.5979 -17.3283 -99.1385 -1215.81 GPRESSAVG: 690800 630.583 -125.319 -5.95467 -116.65 761.3 -78.9642 -22.2846 -90.8894 -1212.7 ENERGY: 690800 6352.9401 12346.1327 5007.1601 241.8532 -113505.5494 1252.9384 4.3393 0.0000 35318.7121 -52981.4736 309.4406 -88300.1857 -52793.3643 309.5195 -11931.8938 262.4258 453456.0437 56.2230 59.7264 SMD 690900 -7.72387 -11.9957 0.505592 0 0 -707.502 PRESSURE: 690900 -12208.5 -255.272 452.098 -255.272 -11285.2 216.318 453.475 192.862 -13554.7 GPRESSURE: 690900 161.721 -167.137 265.244 -96.7883 790.329 49.6679 213.195 177.031 -1552.09 PRESSAVG: 690900 475.847 -17.8731 -42.732 -17.8731 827.865 -5.41717 -41.9982 -32.416 -1294.72 GPRESSAVG: 690900 466.332 -18.4846 -46.0963 -30.87 830.419 -9.22331 -44.1349 -31.8758 -1297.96 ENERGY: 690900 6339.5752 12332.6576 5011.5230 262.4090 -113025.5458 892.2810 3.7582 0.0000 35176.5616 -53006.7803 308.1952 -88183.3418 -52821.2794 309.4079 -12349.4616 -200.0130 455674.0846 2.9959 -0.4017 SMD 691000 -8.01407 -11.7844 0.337029 0 0 -649.291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 691000 -11716.4 -383.605 -634.616 -383.605 -11328.4 119.779 -636.75 98.362 -13462 GPRESSURE: 691000 673.996 -218.836 -544.41 -302.163 900.897 -40.5344 -244.049 -27.4486 -1269.5 PRESSAVG: 691000 380.126 -133.161 -23.7486 -133.161 752.12 -3.07345 -25.8448 -23.584 -1184.91 GPRESSAVG: 691000 383.64 -131.468 -17.7585 -121.996 752.131 -4.80394 -18.8558 -26.5868 -1184.14 TIMING: 691000 CPU: 15769.3, 0.0228069/step Wall: 15769.3, 0.0228069/step, 33.6338 hours remaining, 176.097656 MB of memory 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 6434.7017 12300.8723 5034.8648 263.2026 -113229.2952 1194.6975 3.6274 0.0000 34984.3891 -53012.9398 306.5115 -87997.3290 -52830.9386 308.2926 -12168.8957 101.7978 455043.8157 -17.5536 -16.1232 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 -7.69515 -12.4928 -0.183198 0 0 -468.914 PRESSURE: 691100 -11248.4 229.142 -222.621 229.142 -11261.4 129.615 -225.036 106.039 -13148.5 GPRESSURE: 691100 1023.22 19.6076 -117.16 98.3321 1034.81 176.648 28.3159 108.695 -889.83 PRESSAVG: 691100 506.459 -10.1694 -138.191 -10.1694 797.14 -17.5809 -138.53 -35.9231 -1303.31 GPRESSAVG: 691100 512.43 -13.7055 -142.69 -16.8256 793.788 -14.4413 -134.529 -39.5658 -1297.72 ENERGY: 691100 6448.3264 12285.1556 4977.7744 242.4559 -113509.0058 1334.0564 4.1994 0.0000 35273.0223 -52944.0154 309.0403 -88217.0376 -52766.7439 309.0482 -11886.1065 389.3973 454413.6665 0.0955 2.8341 SMD 691200 -7.924 -12.1335 0.180349 0 0 -595.556 PRESSURE: 691200 -12259.3 -4.73889 -367.899 -4.73889 -12208.8 29.3215 -370.729 8.74898 -13615.4 GPRESSURE: 691200 150.88 -87.0975 -153.027 3.64123 145.049 -1.75995 -189.478 228.3 -1633.3 PRESSAVG: 691200 562.701 -33.3792 0.947061 -33.3792 789.686 94.0026 0.140891 70.176 -1374.7 GPRESSAVG: 691200 562.307 -27.3461 1.9098 -34.1 791.639 86.6956 -1.29633 72.4024 -1383.01 ENERGY: 691200 6386.0874 12194.1058 4976.8457 239.3518 -113241.7674 1240.1142 2.8482 0.0000 35199.9116 -53002.5027 308.3997 -88202.4143 -52816.2146 309.3832 -12694.5043 -445.7901 455886.2390 -7.4387 -9.6886 SMD 691300 -7.48016 -12.2993 0.340002 0 0 -651.366 PRESSURE: 691300 -12239.6 35.1283 -212.508 35.1283 -11954.7 -214.264 -209.909 -225.398 -13561.9 GPRESSURE: 691300 214.12 -97.3278 -63.5561 1.92241 426.347 -120.333 8.85116 -145.97 -1482.25 PRESSAVG: 691300 555.362 -71.7638 -49.8106 -71.7638 730.804 -103.613 -54.5645 -122.721 -1203.96 GPRESSAVG: 691300 555.173 -86.207 -54.6937 -61.7923 733.289 -104.713 -57.2935 -115.345 -1202.04 ENERGY: 691300 6236.8911 12234.4749 4998.4862 236.4616 -113101.2475 1131.1819 1.8418 0.0000 35264.2481 -52997.6619 308.9634 -88261.9100 -52810.5815 308.4631 -12585.4182 -280.5945 456403.5436 27.4005 28.8077 SMD 691400 -7.03306 -12.7022 -0.155404 0 0 -479.612 PRESSURE: 691400 -11249.5 -245.393 -98.8563 -245.393 -11299 184.483 -94.3007 173.753 -13544.2 GPRESSURE: 691400 760.349 -248.884 -47.0406 -268.369 883.722 44.5404 -181.569 92.7016 -1364 PRESSAVG: 691400 533.071 23.5667 -32.5518 23.5667 701.909 36.1613 -24.8413 24.3609 -1229.6 GPRESSAVG: 691400 532.649 20.3707 -33.6587 21.5018 690.44 40.3542 -39.5516 23.7748 -1228.82 ENERGY: 691400 6410.5336 12285.9349 4994.7958 255.5698 -113394.8123 1208.9160 2.4358 0.0000 35314.5345 -52922.0921 309.4040 -88236.6266 -52738.4850 308.6665 -12030.9109 93.3571 455969.1904 1.7943 -1.9111 SMD 691500 -7.34167 -12.4009 0.298231 0 0 -637.55 PRESSURE: 691500 -11573.3 11.885 -18.7178 11.885 -11524.6 221.377 -12.0535 204.845 -13364.1 GPRESSURE: 691500 752.969 164.438 35.9454 203.31 994.948 134.254 -106.235 -163.591 -1108.73 PRESSAVG: 691500 632.462 -62.0988 -81.0907 -62.0988 717.37 25.1928 -73.4723 14.8965 -1395.68 GPRESSAVG: 691500 630.628 -57.6132 -77.2264 -52.0791 718.009 20.2 -70.4047 13.9849 -1396.54 ENERGY: 691500 6436.8754 12258.1837 5093.4410 265.1619 -113436.9143 1292.1002 3.2787 0.0000 35163.8525 -52924.0210 308.0838 -88087.8735 -52740.2943 310.0573 -12153.9671 213.0609 455606.0131 -15.2820 -15.9669 SMD 691600 -7.29647 -12.5388 -0.027156 0 0 -524.86 PRESSURE: 691600 -11504.8 -98.5169 -156.213 -98.5169 -10789.4 291.472 -150.784 272.966 -13529.7 GPRESSURE: 691600 741.565 79.2731 -120.994 -133.559 1016.81 101.129 -166.431 -116.087 -847.044 PRESSAVG: 691600 611.334 -56.3349 -78.8365 -56.3349 711.374 2.68589 -71.9209 -15.7066 -1351.68 GPRESSAVG: 691600 617.889 -49.1757 -78.0641 -61.944 711.9 7.69748 -70.1829 -15.1886 -1352.58 ENERGY: 691600 6341.7685 12281.2025 5041.5379 243.3371 -113458.2959 1334.4607 6.4899 0.0000 35272.2167 -52937.2825 309.0332 -88209.4992 -52746.2013 309.1738 -11941.2874 303.7763 455051.7719 -9.6559 -7.5956 SMD 691700 -7.2775 -12.4257 0.390819 0 0 -670.409 PRESSURE: 691700 -11653.4 -159.822 8.24384 -159.822 -11372.9 58.8755 29.3026 47.1701 -13409 GPRESSURE: 691700 468.063 -189.03 153.964 -60.9121 467.322 70.0294 42.8485 -190.682 -1124.88 PRESSAVG: 691700 528.446 9.26175 -70.2995 9.26175 749.014 -9.2851 -58.0531 -23.5964 -1190.34 GPRESSAVG: 691700 520.783 4.34091 -84.1584 -2.67579 746.705 -5.13858 -43.6417 -32.1118 -1189.84 ENERGY: 691700 6433.6862 12193.2799 5001.9902 240.6558 -113176.6224 1132.9201 7.5896 0.0000 35134.7734 -53031.7273 307.8290 -88166.5007 -52845.9317 308.5795 -12145.0912 -63.1636 455158.2467 29.0398 25.8825 SMD 691800 -7.24927 -12.5499 0.411161 0 0 -677.824 PRESSURE: 691800 -11706.3 -280.623 -267.851 -280.623 -11322.6 -293.449 -260.059 -297.46 -12964.6 GPRESSURE: 691800 763.911 -42.5942 -82.4478 -4.88263 701.444 -274.285 -142.631 -171.197 -971.465 PRESSAVG: 691800 528.316 -106.829 -99.1754 -106.829 678.899 0.305874 -82.7264 -9.93552 -1206.66 GPRESSAVG: 691800 533.486 -103.825 -85.7446 -110.93 680.035 -8.10067 -82.5302 -5.99221 -1209.27 ENERGY: 691800 6387.4902 12301.4087 5021.2872 243.9384 -113318.5183 1150.0578 4.7723 0.0000 35158.1161 -53051.4477 308.0335 -88209.5639 -52862.2485 308.5709 -11997.8591 164.6298 454854.2916 0.1846 1.4156 SMD 691900 -6.99174 -12.6419 0.574186 0 0 -734.805 PRESSURE: 691900 -11507.7 -133.64 388.435 -133.64 -11240.7 -7.78564 385.818 -8.43007 -13464.3 GPRESSURE: 691900 845.147 -33.0854 235.739 -25.2762 939.139 21.9272 -28.9414 13.796 -1210.67 PRESSAVG: 691900 672.479 -35.3179 -106.614 -35.3179 615.278 -5.06862 -104.002 -10.9994 -1358.69 GPRESSAVG: 691900 668.675 -27.2482 -109.595 -27.1329 618.819 -7.47425 -115.763 -16.9196 -1356.57 ENERGY: 691900 6435.9558 12063.0669 4948.5618 260.1306 -113323.8344 1342.9532 2.7001 0.0000 35160.1315 -53110.3345 308.0512 -88270.4660 -52923.8072 309.3813 -12070.9032 191.2060 454316.1891 -23.6454 -23.0256 SMD 692000 -6.8587 -12.4676 0.84733 0 0 -830.041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 692000 -11762.7 -318.798 -264.582 -318.798 -11827 50.7639 -270.866 56.4375 -13618.9 GPRESSURE: 692000 374.383 -136.484 -222.691 -212.059 26.0126 152.948 -214.642 119.94 -1728.87 PRESSAVG: 692000 594.863 -54.3994 -2.64026 -54.3994 632.631 53.8436 -5.52555 54.0948 -1205.43 GPRESSAVG: 692000 599.456 -67.7606 5.42636 -56.8981 635.565 59.2042 -9.83114 65.0546 -1209.84 TIMING: 692000 CPU: 15792, 0.0227387/step Wall: 15792, 0.0227387/step, 33.5269 hours remaining, 176.097656 MB of memory 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 6475.5025 12165.8113 5024.5379 259.0173 -113097.6713 1050.2215 3.1543 0.0000 35085.5099 -53033.9167 307.3974 -88119.4266 -52849.1012 309.1531 -12402.8498 -442.8252 455538.8905 7.3553 8.3922 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 -7.10226 -12.9589 0.508193 0 0 -712.574 PRESSURE: 692100 -11183.7 -113.055 -148.192 -113.055 -11371.3 87.1685 -155.738 75.6262 -13548.6 GPRESSURE: 692100 962.391 -86.7887 -182.895 25.2801 724.065 54.3319 -43.7382 -67.1727 -1348.53 PRESSAVG: 692100 588.347 -61.2519 20.6053 -61.2519 630.578 -55.1615 12.0124 -59.6917 -1218.56 GPRESSAVG: 692100 577.98 -53.7674 16.5284 -60.4857 632.825 -46.1958 20.6186 -64.3822 -1209.8 ENERGY: 692100 6404.7061 12255.1759 4978.8525 243.5151 -113326.1894 1192.5346 3.9478 0.0000 35193.9610 -53053.4964 308.3476 -88247.4574 -52874.0324 308.5381 -12034.5213 112.6416 455204.2132 0.1231 0.3336 SMD 692200 -7.03534 -12.5839 0.600315 0 0 -744.924 PRESSURE: 692200 -11863.4 84.5168 192.464 84.5168 -11981.7 2.29487 184.728 -0.471623 -13834.7 GPRESSURE: 692200 409.625 -252.375 147.044 -149.659 166.423 54.9054 82.1686 -73.1088 -1847.93 PRESSAVG: 692200 610.306 -30.0387 -39.9968 -30.0387 714.658 34.5384 -50.193 28.1566 -1246.32 GPRESSAVG: 692200 622.447 -36.1224 -46.5552 -27.0587 714.952 34.6779 -48.2553 29.5855 -1248.45 ENERGY: 692200 6479.7867 12133.9671 4970.7046 247.6835 -113296.3490 1219.9650 2.5348 0.0000 35148.6143 -53093.0931 307.9503 -88241.7074 -52903.8779 308.7805 -12559.9333 -423.9617 456102.1101 26.2145 29.6505 LDB: ============= START OF LOAD BALANCING ============== 15805.3 LDB: ============== END OF LOAD BALANCING =============== 15805.3 SMD 692300 -7.38152 -12.8587 0.440631 0 0 -689.798 PRESSURE: 692300 -11256.5 -102.623 295.636 -102.623 -10959.9 8.54112 290.884 16.24 -13108.3 GPRESSURE: 692300 840.592 -109.935 190.282 59.368 1230.42 -137.3 245.712 37.5835 -948.139 PRESSAVG: 692300 567.318 47.0071 48.6903 47.0071 698.188 44.3768 42.5188 48.8616 -1238.93 GPRESSAVG: 692300 556.437 57.008 43.4047 42.628 690.105 29.3324 37.1266 46.1528 -1231.72 ENERGY: 692300 6300.5336 12201.9082 5022.0018 247.5360 -113447.4821 1305.4793 4.3552 0.0000 35305.7755 -53059.8926 309.3272 -88365.6681 -52872.5375 309.1557 -11774.8928 374.2898 455139.9355 8.8590 4.9415 LDB: ============= START OF LOAD BALANCING ============== 15807.6 LDB: TIME 15807.6 LOAD: AVG 1.56828 MAX 1.63227 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28915 LDB: TIME 15807.6 LOAD: AVG 1.56828 MAX 1.63227 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28915 LDB: ============== END OF LOAD BALANCING =============== 15807.6 SMD 692400 -7.40425 -12.2527 0.451273 0 0 -693.843 PRESSURE: 692400 -11371.4 -365.953 13.8888 -365.953 -11592.4 4.85829 14.5256 11.2475 -13396.4 GPRESSURE: 692400 988.271 -75.6495 72.8902 -154.865 579.602 -65.5223 -35.7405 177.684 -1274.67 PRESSAVG: 692400 554.6 -109.817 4.92458 -109.817 656.586 29.5066 2.11965 34.9434 -1293.64 GPRESSAVG: 692400 556.315 -114.929 14.4734 -106.558 663.475 31.8311 0.448627 38.5188 -1294.97 ENERGY: 692400 6396.4574 12168.3368 4962.5140 246.1705 -113335.7515 1266.3018 5.6034 0.0000 35254.0116 -53036.3562 308.8737 -88290.3677 -52846.7286 310.1132 -12120.0733 97.7341 455085.8632 -27.4839 -25.0592 SMD 692500 -7.43896 -12.4535 0.350483 0 0 -659.176 PRESSURE: 692500 -11944.5 -27.2127 346.098 -27.2127 -11129.7 -177.549 343.908 -172.91 -13041.8 GPRESSURE: 692500 385.446 50.65 452.96 28.7897 989.14 -12.5733 434.216 -52.4674 -1061.03 PRESSAVG: 692500 559.494 34.7721 61.5628 34.7721 722.857 89.6876 62.9773 96.7461 -1294.57 GPRESSAVG: 692500 562.082 37.6172 65.7852 37.9501 712.043 93.7512 69.9638 95.8398 -1297.43 ENERGY: 692500 6411.4357 12205.7561 4990.3791 258.8060 -113317.6977 1237.4406 4.7548 0.0000 35129.6751 -53079.4504 307.7844 -88209.1255 -52894.6801 309.2714 -12038.6822 104.5170 455332.1918 -4.0715 -7.7683 SMD 692600 -7.24651 -12.5564 0.130534 0 0 -583.114 PRESSURE: 692600 -11617 121.841 -106.923 121.841 -11159.4 -263.579 -104.763 -257.686 -13815.8 GPRESSURE: 692600 712.818 -23.7659 -92.3036 -49.9832 590.022 -125.883 -151.125 -77.5844 -1402.99 PRESSAVG: 692600 524.006 -57.2486 -4.774 -57.2486 756.399 7.02732 -4.34394 10.9011 -1239.11 GPRESSAVG: 692600 527.847 -55.1998 -14.2951 -53.4895 766.457 10.7413 -1.33914 19.6982 -1249.07 ENERGY: 692600 6449.6389 12238.4690 5032.4333 238.0385 -113593.0120 1289.9939 3.8669 0.0000 35229.1364 -53111.4352 308.6558 -88340.5716 -52927.4518 309.1140 -12197.4261 -33.3835 455135.9100 13.7653 15.0773 SMD 692700 -7.45759 -12.4887 0.627911 0 0 -756.248 PRESSURE: 692700 -11895.9 121.257 -73.8222 121.257 -10916.1 -85.0808 -71.1 -79.6645 -13251.1 GPRESSURE: 692700 671.46 54.2809 39.9116 107.959 1320.16 94.6355 54.446 16.9519 -828.401 PRESSAVG: 692700 544.958 67.1532 48.1589 67.1532 790.853 24.9658 55.2304 32.6276 -1363.41 GPRESSAVG: 692700 546.177 62.8703 52.0842 60.0048 790.758 20.9054 34.6406 29.1986 -1355.89 ENERGY: 692700 6356.4010 12190.8481 5088.9530 259.5080 -113451.0051 1210.0158 4.4744 0.0000 35191.4109 -53149.3938 308.3253 -88340.8048 -52960.1467 308.7972 -12020.9977 387.7412 454368.7214 -9.1999 -6.3195 SMD 692800 -7.35153 -12.5798 0.158397 0 0 -593.489 PRESSURE: 692800 -12228.5 -249.492 -121.616 -249.492 -11617.4 -296.319 -117.368 -285.946 -13598.7 GPRESSURE: 692800 348.748 -61.3727 26.4427 -52.7817 778.504 -122.95 -159.883 -225.998 -1456.54 PRESSAVG: 692800 304.485 88.0737 -4.97534 88.0737 814.985 12.1436 -1.85334 21.0045 -1157.13 GPRESSAVG: 692800 302.757 85.2977 9.94848 91.4669 807.716 11.4366 -0.646614 10.6975 -1156.69 ENERGY: 692800 6485.4989 12171.2959 5024.5556 248.1777 -113242.5314 987.3677 2.8128 0.0000 35008.3596 -53314.4630 306.7215 -88322.8226 -53135.3097 308.2938 -12481.5301 -109.7633 455367.0196 -12.5543 -15.4044 SMD 692900 -7.43496 -11.9944 0.291617 0 0 -640.116 PRESSURE: 692900 -11521.5 112.144 41.691 112.144 -12073.4 185.836 40.2869 185.272 -13941.1 GPRESSURE: 692900 639.942 -0.586394 20.7493 149.513 215.757 -81.6616 -18.8085 -5.38427 -1804.27 PRESSAVG: 692900 583.306 -79.6208 34.8873 -79.6208 732.539 -57.7022 36.0237 -50.4861 -1264.56 GPRESSAVG: 692900 578.282 -69.3512 26.7361 -77.8641 729.981 -61.1864 51.3647 -53.7027 -1270.94 ENERGY: 692900 6418.6088 12121.4451 5013.8039 233.8084 -113544.7144 1188.5777 2.6293 0.0000 35201.7944 -53364.0469 308.4162 -88565.8412 -53177.0480 307.9729 -12511.9957 -316.1909 456359.7037 17.0934 12.4395 SMD 693000 -7.84576 -11.694 -0.0962368 0 0 -505.725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 693000 -12013.7 30.802 -248.011 30.802 -12075.7 -154.654 -254.95 -157.147 -13766.1 GPRESSURE: 693000 74.8604 83.2481 34.6099 -38.3621 200.579 -250.002 40.5664 -334.278 -1699.84 PRESSAVG: 693000 569.134 -46.8112 75.9715 -46.8112 641.156 12.1979 72.882 6.19484 -1264.76 GPRESSAVG: 693000 575.446 -52.6906 72.3345 -53.4178 644.111 7.15505 65.255 25.7229 -1258.02 TIMING: 693000 CPU: 15814.8, 0.0227585/step Wall: 15814.8, 0.0227585/step, 33.5498 hours remaining, 176.097656 MB of memory 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 6386.4883 12209.1243 4989.7493 262.4871 -113026.0519 883.5009 4.1621 0.0000 34934.1913 -53356.3487 306.0717 -88290.5399 -53169.7327 307.6119 -12618.4916 -474.8014 456469.2145 -18.1583 -12.8223 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 -7.89683 -11.648 0.108935 0 0 -577.348 PRESSURE: 693100 -12020.4 -211.25 154.273 -211.25 -11822.8 24.5954 154.164 16.8213 -13839.5 GPRESSURE: 693100 215.175 -205.95 181.77 73.2916 519.012 18.1661 160.935 -113.454 -1639.09 PRESSAVG: 693100 608.521 -86.3195 -57.5247 -86.3195 633.096 20.4459 -58.1084 14.7275 -1219.26 GPRESSAVG: 693100 609.149 -93.0265 -55.8764 -85.4738 630.548 39.0991 -57.8524 10.982 -1224.18 ENERGY: 693100 6380.0694 12288.7432 5012.9584 246.5149 -113342.4292 1142.1001 2.5950 0.0000 34951.7344 -53317.7138 306.2254 -88269.4482 -53139.9484 307.5761 -12560.8891 -301.6358 454934.5921 7.4515 5.1738 SMD 693200 -7.81472 -11.9175 -0.157799 0 0 -485.033 PRESSURE: 693200 -11396.7 137.054 116.165 137.054 -11242.9 371.623 125.936 353.823 -13550.2 GPRESSURE: 693200 691 161.47 26.3549 296.528 851.948 173.615 195.698 77.9571 -1082.25 PRESSAVG: 693200 592.598 -44.4868 -37.145 -44.4868 693.326 6.76667 -33.8437 -5.47527 -1264.6 GPRESSAVG: 693200 586.057 -33.349 -43.2104 -47.405 692.641 11.7236 -34.4609 -26.3456 -1266.88 ENERGY: 693200 6304.3622 12177.0358 5048.0661 262.9540 -113515.7496 1367.2147 2.9321 0.0000 35099.3715 -53253.8133 307.5189 -88353.1847 -53064.4424 308.2580 -12063.2678 153.5659 454812.1897 7.1095 3.9389 SMD 693300 -7.88431 -11.9999 -0.195219 0 0 -472.381 PRESSURE: 693300 -11295 -262.803 -30.6825 -262.803 -11395.5 126.455 -27.3579 117.08 -13102.1 GPRESSURE: 693300 733.68 -14.3621 -59.9661 -84.3907 915.468 52.9951 -45.6733 -55.0774 -787.867 PRESSAVG: 693300 544.729 -24.371 -126.507 -24.371 717.575 -106.224 -116.686 -117.509 -1317.73 GPRESSAVG: 693300 551.3 -16.3912 -121.742 -20.9438 727.308 -121.624 -108.887 -102.489 -1310.42 ENERGY: 693300 6207.5554 12221.8942 5054.0043 250.9587 -113808.2029 1557.9715 2.7720 0.0000 35245.4595 -53267.5872 308.7988 -88513.0468 -53078.6233 308.5159 -11930.8761 287.0938 455182.5448 -18.4746 -10.6027 SMD 693400 -8.0367 -11.7037 -0.11685 0 0 -499.954 PRESSURE: 693400 -11850 -461.55 275.11 -461.55 -11185.6 69.9911 282.217 64.551 -13451 GPRESSURE: 693400 428.606 -278.108 111.579 -223.098 929.898 158.484 158.799 -22.7026 -1341.2 PRESSAVG: 693400 565.444 -56.8397 87.2267 -56.8397 737.347 41.4961 91.656 34.3981 -1190.48 GPRESSAVG: 693400 561.495 -73.7132 76.736 -50.3428 737.793 46.5586 91.5299 36.6123 -1187.48 ENERGY: 693400 6439.4732 12156.5116 4981.7181 249.2949 -113429.7813 1189.2461 2.7991 0.0000 35118.7690 -53291.9692 307.6888 -88410.7382 -53110.2695 308.4256 -12162.1556 5.7695 456239.4646 37.4378 37.2681 SMD 693500 -7.67046 -11.6651 0.0692164 0 0 -564.939 PRESSURE: 693500 -12326.3 -204.848 393.725 -204.848 -11520.7 -110.009 401.173 -119.83 -13697 GPRESSURE: 693500 136.984 -89.6048 100.516 -89.0919 566.252 76.0005 291.325 146.158 -1491.91 PRESSAVG: 693500 431.679 -64.1447 72.12 -64.1447 774.051 50.7386 78.9116 45.486 -1157.42 GPRESSAVG: 693500 435.699 -66.7325 80.1764 -74.9881 769.522 59.4312 71.6265 36.0409 -1162.68 ENERGY: 693500 6425.8311 12152.0370 5000.9333 262.4524 -113497.4737 1308.9709 6.2660 0.0000 35072.1015 -53268.8816 307.2799 -88340.9831 -53078.7705 307.9739 -12514.6904 -262.8928 455729.1075 16.1022 14.1799 SMD 693600 -7.25457 -11.897 0.302436 0 0 -646.306 PRESSURE: 693600 -11445 -128.335 345.888 -128.335 -11310.6 31.98 359.77 15.0955 -12959.4 GPRESSURE: 693600 875.58 -127.696 122.42 -38.5186 839.23 109.889 195.029 30.0624 -823.324 PRESSAVG: 693600 458.627 33.3536 64.1741 33.3536 615.583 -4.189 74.843 -20.7179 -1133 GPRESSAVG: 693600 460.964 35.4043 64.7756 35.1072 614.051 -14.1299 79.2374 -19.1027 -1134.02 ENERGY: 693600 6323.2889 12220.4420 5044.9667 247.3461 -113134.7295 978.7315 6.3091 0.0000 34987.7771 -53325.8682 306.5411 -88313.6453 -53135.6777 307.8842 -11905.0367 297.1618 455102.6438 -19.5948 -19.6677 SMD 693700 -7.2458 -12.3742 -0.0825233 0 0 -512.921 PRESSURE: 693700 -11844.4 52.1975 273.886 52.1975 -11919.5 158.682 286.78 144.351 -13554.6 GPRESSURE: 693700 174.525 168.02 199.781 142.648 -65.7065 104.979 237.69 16.8133 -1339.07 PRESSAVG: 693700 416.768 5.79254 127.5 5.79254 642.895 -8.2937 141.316 -25.59 -1129.94 GPRESSAVG: 693700 410.302 6.31059 135.641 15.5015 647.262 -7.23783 137.941 -21.803 -1130.1 ENERGY: 693700 6364.3126 12158.7252 5077.0418 250.6072 -113077.4596 935.3788 3.9869 0.0000 34991.6468 -53295.7602 306.5750 -88287.4070 -53111.2203 307.7492 -12439.5097 -410.0833 455161.9447 -23.4249 -24.1796 SMD 693800 -7.1137 -12.7363 0.215365 0 0 -616.753 PRESSURE: 693800 -12076.3 -90.7896 324.237 -90.7895 -10946.6 -136.767 338.117 -148.079 -13806.2 GPRESSURE: 693800 344.557 -59.5242 307.047 -239.057 1068.92 -394.712 388.422 -32.051 -1199.31 PRESSAVG: 693800 549.968 -24.1824 156.21 -24.1824 668.76 -52.4154 169.748 -64.4789 -1261.36 GPRESSAVG: 693800 542.349 -25.709 151.875 -32.0045 670.764 -59.8292 175.055 -57.8025 -1255.89 ENERGY: 693800 6378.6563 12308.7672 5079.1904 246.9948 -113453.8758 1111.8187 3.1764 0.0000 35030.4487 -53294.8233 306.9150 -88325.2720 -53109.7056 307.6122 -12276.3608 71.3896 455450.7885 -14.2118 -14.2589 SMD 693900 -6.97693 -12.8228 0.27435 0 0 -637.591 PRESSURE: 693900 -11769.5 53.3585 9.37016 53.3585 -11688.2 -109.128 24.5468 -116.204 -13112.9 GPRESSURE: 693900 289.152 -45.2355 14.8139 -3.0896 615.954 -56.4956 160.436 -80.7083 -846.304 PRESSAVG: 693900 549.02 5.10978 16.2134 5.10978 684.494 -62.2698 30.7973 -71.1658 -1273.91 GPRESSAVG: 693900 556.719 6.11735 13.896 12.7662 684.827 -60.5036 38.655 -81.1374 -1274.74 ENERGY: 693900 6458.6608 12225.5406 5016.3134 260.9695 -113455.2585 1137.3794 5.1462 0.0000 35111.2490 -53239.9995 307.6229 -88351.2485 -53053.7540 308.5055 -12190.1650 19.6004 455477.4707 -13.4659 -11.0643 SMD 694000 -7.04986 -12.993 0.328857 0 0 -656.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 694000 -11338.9 173.81 140.474 173.81 -11793.2 78.6903 148.58 71.2865 -13610.1 GPRESSURE: 694000 430.31 104.041 16.3276 121.757 552.679 116.95 -30.5121 97.8463 -1522.58 PRESSAVG: 694000 564.602 116.425 6.55684 116.425 665.168 -92.9611 19.4642 -103.66 -1232.41 GPRESSAVG: 694000 558.189 104.798 13.7024 112.926 664.743 -92.1152 7.402 -109.861 -1239.26 TIMING: 694000 CPU: 15837.7, 0.0228719/step Wall: 15837.7, 0.0228719/step, 33.7107 hours remaining, 176.097656 MB of memory 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 6474.8606 12082.1863 5060.6333 260.8611 -113238.8974 1031.9400 3.4809 0.0000 35069.9353 -53254.9999 307.2610 -88324.9352 -53069.3393 308.4325 -12247.3932 -179.8624 455187.0763 -0.8808 -5.4426 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 -7.01613 -12.7496 0.451435 0 0 -699.805 PRESSURE: 694100 -11293.7 -35.2568 -105.362 -35.2568 -12136.3 421.978 -105.995 413.672 -13087.9 GPRESSURE: 694100 842.717 14.033 -33.2985 -68.6528 504.156 182.844 68.3824 106.56 -1014.92 PRESSAVG: 694100 684.196 34.6941 -35.076 34.6941 577.35 -43.5971 -33.5749 -49.5705 -1143.97 GPRESSAVG: 694100 686.231 43.3176 -39.0296 36.9221 581.461 -44.086 -33.5628 -39.895 -1142.6 ENERGY: 694100 6474.4293 12196.8974 5059.8084 244.5232 -113671.6125 1336.9393 3.1099 0.0000 35199.6366 -53156.2684 308.3973 -88355.9050 -52974.2808 308.1794 -12172.6420 110.6522 454941.4236 39.1918 41.6991 SMD 694200 -7.26967 -12.9348 0.368463 0 0 -671.328 PRESSURE: 694200 -11108.1 -40.6202 257.73 -40.6202 -12199.7 106.027 257.055 97.1359 -13199.1 GPRESSURE: 694200 622.629 -40.1732 -21.1873 -111.262 69.3814 -35.5863 181.888 -248.05 -1429.95 PRESSAVG: 694200 636.112 52.9249 125.256 52.9249 500.47 10.6453 123.971 0.446899 -1200.32 GPRESSAVG: 694200 642.961 57.2337 132.205 52.5355 495.346 14.3302 122.752 -1.08095 -1198.19 ENERGY: 694200 6315.5590 12239.6105 5020.2971 234.3566 -113306.1215 1094.8240 3.3636 0.0000 35137.1952 -53260.9154 307.8503 -88398.1105 -53073.6148 308.5912 -12168.9821 -245.9809 455989.0767 -21.2452 -19.9605 SMD 694300 -7.00341 -12.8891 0.844809 0 0 -837.156 PRESSURE: 694300 -10954.8 243.907 -146.025 243.907 -11282 -108.739 -145.631 -122.305 -12877.9 GPRESSURE: 694300 1264.48 84.5935 -13.7985 124.393 779.973 -125.746 -197.057 -140.778 -658.403 PRESSAVG: 694300 629.656 92.8845 -65.4896 92.8845 527.809 -63.2516 -64.7046 -73.7288 -1193.73 GPRESSAVG: 694300 625.735 98.3145 -71.1265 84.0813 528.564 -70.5507 -67.8754 -74.465 -1191.14 ENERGY: 694300 6301.5435 12152.7295 5040.0875 244.7300 -113527.5495 1419.3459 4.2187 0.0000 35082.8369 -53282.0575 307.3740 -88364.8944 -53093.6838 307.8049 -11704.9192 462.0169 454425.4875 -12.0878 -12.2806 SMD 694400 -7.15991 -13.0743 0.84827 0 0 -838.705 PRESSURE: 694400 -11630 280.793 -336.655 280.793 -11439.2 -141.333 -336.585 -149.701 -13768.9 GPRESSURE: 694400 875.854 160.938 -308.104 200.811 862.624 -28.3229 -115.841 -76.5233 -1321.6 PRESSAVG: 694400 619.766 7.81448 -0.630107 7.81448 719.482 -108.739 -0.838999 -121.431 -1348.34 GPRESSAVG: 694400 624.375 -8.77614 -5.05057 10.4286 719.091 -96.9586 8.62104 -114.827 -1349.66 ENERGY: 694400 6392.4601 12198.8481 5030.8847 238.8669 -113796.8677 1452.3033 2.5845 0.0000 35174.1943 -53306.7256 308.1744 -88480.9199 -53118.1523 308.3472 -12279.3602 138.9595 454241.0838 -3.0293 -2.0634 SMD 694500 -7.37827 -12.7148 0.755371 0 0 -806.78 PRESSURE: 694500 -11885.3 67.1907 -377.869 67.1907 -11420.6 -27.0589 -380.059 -24.0889 -13458.9 GPRESSURE: 694500 329.722 78.1297 -126.981 12.9818 646.397 -147.75 -84.121 -144.724 -1365.95 PRESSAVG: 694500 611.584 11.6038 -56.0079 11.6038 627.6 -188.421 -58.9361 -191.681 -1264.29 GPRESSAVG: 694500 611.127 17.4912 -52.9747 20.0686 622.249 -183.867 -65.4279 -196.431 -1266.2 ENERGY: 694500 6349.8364 11953.3151 5040.5213 262.7999 -113151.9869 1081.1347 1.6496 0.0000 35190.9397 -53271.7901 308.3211 -88462.7299 -53080.1599 307.1872 -12254.9374 -129.9423 454500.4449 -8.3695 -10.9416 SMD 694600 -7.06714 -12.9002 0.523882 0 0 -726.709 PRESSURE: 694600 -10823.5 -104.954 -404.701 -104.954 -11274.1 -383.225 -403.747 -388.018 -12606.1 GPRESSURE: 694600 1234.97 43.7003 155.212 -240.802 906.101 -316.485 -46.4361 -441.56 -681.778 PRESSAVG: 694600 634.825 -60.8306 -61.3447 -60.8306 766.895 -208.456 -60.7395 -205.613 -1293.13 GPRESSAVG: 694600 623.748 -50.0222 -58.1695 -63.5035 771.074 -209.337 -54.9845 -197.917 -1286.91 ENERGY: 694600 6391.5315 12170.0065 5011.0767 239.0674 -113652.2770 1292.4234 3.9062 0.0000 35333.1070 -53211.1583 309.5667 -88544.2653 -53025.8939 308.4796 -11567.9103 486.4308 454085.6490 36.1969 35.9719 SMD 694700 -7.11008 -12.7948 0.493134 0 0 -716.375 PRESSURE: 694700 -11971.4 -139.726 -496.217 -139.726 -11192.4 -46.3101 -498.633 -53.0192 -13115.9 GPRESSURE: 694700 554.579 -314.242 -259.778 -309.639 814.817 -21.3164 -316.828 -6.04909 -865.068 PRESSAVG: 694700 645.516 -21.9895 5.96897 -21.9895 604.25 -125.954 6.2861 -131.915 -1304.74 GPRESSAVG: 694700 657.733 -26.3894 2.54904 -23.3962 606.619 -133.396 4.86402 -130.306 -1306.81 ENERGY: 694700 6367.7430 12205.7809 5025.9570 217.1357 -113540.0210 1278.1267 2.9649 0.0000 35283.3142 -53158.9986 309.1305 -88442.3128 -52972.5526 309.8728 -12093.2261 168.1095 454334.8423 -18.3262 -14.1517 SMD 694800 -7.00989 -12.7401 0.590441 0 0 -750.526 PRESSURE: 694800 -11336.4 -56.5337 -390.636 -56.5337 -11046.7 22.9976 -392.523 16.3063 -13110.2 GPRESSURE: 694800 772.765 -77.0281 -201.82 -137.896 799.922 92.1346 -344 -49.9013 -945 PRESSAVG: 694800 573.755 -51.5722 -50.87 -51.5722 745.159 -85.8238 -53.8027 -93.6633 -1334.98 GPRESSAVG: 694800 566.245 -44.5459 -52.9871 -51.3538 734.876 -95.3837 -63.7329 -93.545 -1331.4 ENERGY: 694800 6342.2397 12243.6278 5064.9006 249.1890 -113476.1510 1235.1661 1.7521 0.0000 35175.4020 -53163.8736 308.1850 -88339.2756 -52970.5862 309.2133 -11831.1206 209.2290 454325.8582 -5.3540 -10.0941 SMD 694900 -6.84161 -12.7776 1.00246 0 0 -894.008 PRESSURE: 694900 -11425.7 6.16982 4.86293 6.16982 -11994.6 72.8872 12.4218 61.8246 -13951.9 GPRESSURE: 694900 475.411 -150.261 82.7093 61.0319 404.34 92.4682 -11.5923 85.8064 -1563.91 PRESSAVG: 694900 673.143 46.9497 -5.52904 46.9497 770.071 -62.5886 -3.7539 -70.5617 -1291.12 GPRESSAVG: 694900 669.081 40.8473 -9.53908 50.5754 773.193 -57.001 -5.21354 -77.5251 -1290.85 ENERGY: 694900 6429.7284 12159.8229 5096.9690 234.8394 -113240.1807 1000.4351 2.2953 0.0000 35157.9393 -53158.1515 308.0320 -88316.0907 -52980.0122 308.7899 -12457.3971 -228.0539 455495.8197 50.6981 50.4763 SMD 695000 -6.75724 -12.592 1.00681 0 0 -895.867 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 695000 -11328.4 -55.4473 236.92 -55.4473 -11571 -4.71715 234.929 -16.0774 -13059.5 GPRESSURE: 695000 1025.54 -90.1966 2.5204 -50.106 739.287 60.5099 56.9999 -16.8304 -697.029 PRESSAVG: 695000 610.485 37.2643 -25.3833 37.2643 608.332 7.72633 -23.7403 -2.53116 -1239.98 GPRESSAVG: 695000 613.783 39.4567 -29.0771 30.1331 615.671 17.7028 -13.4904 -4.36324 -1241.16 TIMING: 695000 CPU: 15860.6, 0.0229088/step Wall: 15860.6, 0.0229088/step, 33.7587 hours remaining, 176.097656 MB of memory 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 6268.2494 12228.0882 5033.2901 235.7052 -113459.0316 1240.5361 2.7544 0.0000 35300.9646 -53149.4436 309.2851 -88450.4083 -52963.3009 309.5516 -11986.2889 355.9335 454473.3665 -7.0555 -3.9011 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 -7.11524 -12.8893 0.434951 0 0 -697.552 PRESSURE: 695100 -11718.5 -219.197 226.959 -219.197 -11666.7 127.407 228.888 114.057 -13589.8 GPRESSURE: 695100 363.334 -317.281 98.7974 -294.091 471.666 -73.7975 115.745 208.281 -1244.15 PRESSAVG: 695100 585.122 -52.1345 -28.0678 -52.1345 674.308 0.323339 -26.3167 -10.1043 -1246.15 GPRESSAVG: 695100 591.961 -47.7972 -22.9053 -51.9778 675.296 -5.20357 -34.8531 -19.566 -1255.57 ENERGY: 695100 6314.2221 12123.2409 4976.3980 239.7953 -113375.9813 1185.1702 3.8553 0.0000 35327.0813 -53206.2181 309.5139 -88533.2994 -53015.1001 308.7765 -12325.0423 -136.3837 455787.0015 4.4273 3.8946 SMD 695200 -7.14889 -12.5652 0.851044 0 0 -842.448 PRESSURE: 695200 -11846.2 251.348 393.752 251.348 -11920.4 124.871 401.272 110.511 -14005.1 GPRESSURE: 695200 188.85 -5.23742 434.342 105.84 538.707 237.451 287.453 108.824 -1664.51 PRESSAVG: 695200 643.139 -87.4152 114.383 -87.4152 643.232 -4.47341 120.841 -19.4889 -1306.24 GPRESSAVG: 695200 641.368 -102.209 103.911 -80.6097 638.926 1.00985 129.361 -17.7763 -1305.74 ENERGY: 695200 6331.3587 12250.5905 5013.5288 261.5356 -113259.8731 1192.7376 4.3092 0.0000 35112.6155 -53093.1971 307.6349 -88205.8126 -52902.8620 308.7222 -12590.5720 -312.3171 455932.8423 -6.6222 -8.4835 SMD 695300 -7.0531 -12.9415 0.929797 0 0 -870.154 PRESSURE: 695300 -11219 -33.0371 -68.2113 -33.0371 -11606.1 -78.2678 -55.1047 -87.6229 -13071.8 GPRESSURE: 695300 913.763 16.989 205.744 -81.6968 836.408 -178.349 -45.6825 -95.0051 -968.754 PRESSAVG: 695300 654.004 13.289 71.8006 13.289 663.594 -75.2578 81.262 -89.9158 -1258.86 GPRESSAVG: 695300 653.758 12.5955 86.1124 12.4429 669.299 -85.6857 75.7931 -71.7081 -1254.79 ENERGY: 695300 6362.6264 12163.1396 5044.5161 252.9705 -113654.5170 1399.7466 3.1204 0.0000 35288.5856 -53139.8116 309.1766 -88428.3972 -52955.6523 307.9664 -11965.5992 260.4724 454907.8441 19.5800 22.7555 SMD 695400 -7.25951 -13.0045 0.523485 0 0 -729.351 PRESSURE: 695400 -11328.8 -279.014 -139.777 -279.014 -11485.5 -97.1598 -134.554 -99.9543 -13404.7 GPRESSURE: 695400 943.748 -149.635 27.8692 -278.705 839.541 -231.611 -104.518 -46.2571 -1287.15 PRESSAVG: 695400 776.3 -86.7635 -91.1254 -86.7635 670.383 -62.877 -80.1839 -67.2518 -1408.85 GPRESSAVG: 695400 782.606 -80.4227 -92.5449 -80.1303 659.676 -58.358 -73.8603 -83.2572 -1406.88 ENERGY: 695400 6332.3286 12174.1783 5090.7929 233.5808 -113614.7978 1306.7636 3.2735 0.0000 35337.5567 -53136.3235 309.6057 -88473.8802 -52951.5302 309.0987 -12072.9971 165.3787 454712.7523 12.6111 11.7998 SMD 695500 -7.48181 -13.0716 0.36742 0 0 -675.482 PRESSURE: 695500 -12403.2 -355.221 51.4946 -355.221 -11611.5 -72.2884 60.9871 -79.9421 -13591.4 GPRESSURE: 695500 65.5559 -135.916 166.731 -106.063 590.842 -21.9057 68.8372 126.537 -1336.96 PRESSAVG: 695500 624.251 -27.5072 51.572 -27.5072 718.739 -114.652 59.227 -119.739 -1380.38 GPRESSAVG: 695500 623.005 -26.6746 44.8572 -34.21 721.019 -118.104 62.8737 -116.05 -1380.32 ENERGY: 695500 6452.0684 12127.9241 5032.9186 236.3400 -113342.8726 1156.9466 3.0194 0.0000 35227.0943 -53106.5612 308.6379 -88333.6554 -52926.5573 309.0470 -12535.3573 -226.8547 455270.0618 -12.4638 -12.0986 SMD 695600 -7.24587 -12.8536 0.316941 0 0 -658.293 PRESSURE: 695600 -11884.7 -3.0632 -267.961 -3.0632 -11345.5 52.3054 -247.142 35.8377 -13519.5 GPRESSURE: 695600 328.431 -7.36381 12.3758 23.9705 777.693 99.7853 38.7173 15.1767 -1339.02 PRESSAVG: 695600 559.443 -145.352 54.6279 -145.352 792.994 60.1763 71.141 44.5979 -1325.93 GPRESSAVG: 695600 552.474 -144.257 61.1446 -138.263 787.004 59.5026 71.3713 53.5558 -1325.96 ENERGY: 695600 6456.1801 12328.1529 5026.5587 259.0726 -113417.5248 1087.5842 6.2240 0.0000 35186.4211 -53067.3313 308.2815 -88253.7524 -52884.9836 309.5704 -12249.9270 -77.6321 455093.3529 8.8361 4.5068 SMD 695700 -7.26318 -12.92 0.329227 0 0 -662.909 PRESSURE: 695700 -11964 402.201 105.558 402.201 -11422.3 -360.574 117.325 -385.069 -13442.3 GPRESSURE: 695700 465.363 261.844 83.3676 196.586 761.594 -289.75 122.789 -311.855 -1078.41 PRESSAVG: 695700 538.605 -40.8748 104.312 -40.8748 703.884 144.622 120.326 122.36 -1247.77 GPRESSAVG: 695700 539.181 -34.6677 105.4 -37.1412 711.221 147.122 110.387 117.644 -1244.35 ENERGY: 695700 6438.4278 12203.4857 4960.2860 247.0180 -113363.9082 1214.9403 6.3595 0.0000 35295.3445 -52998.0466 309.2359 -88293.3911 -52814.4412 309.6928 -12276.1742 49.5149 454831.4485 -1.7588 2.0184 SMD 695800 -7.05607 -12.9217 0.323291 0 0 -661.194 PRESSURE: 695800 -11164 -177.108 -130.875 -177.108 -11827.9 -393.08 -112.593 -421.599 -13244.3 GPRESSURE: 695800 852.727 -57.7763 51.6738 -149.321 396.254 -298.087 -65.4306 -252.401 -1017.43 PRESSAVG: 695800 599.452 -82.2922 81.1974 -82.2922 538.02 35.0248 94.2653 11.0013 -1092.88 GPRESSAVG: 695800 591.85 -87.3407 79.8179 -99.3879 543.53 37.5911 106.611 14.8722 -1104.13 ENERGY: 695800 6340.7268 12251.5530 4979.7016 263.5296 -113083.9186 1132.7549 8.2005 0.0000 35090.7078 -53016.7445 307.4430 -88107.4523 -52829.0668 309.3147 -12078.7098 77.1838 455303.9859 14.8651 10.4156 SMD 695900 -7.34937 -12.9562 0.297736 0 0 -652.663 PRESSURE: 695900 -10891.9 -227.868 133.497 -227.868 -11484.9 124.94 147.037 91.7814 -13292.3 GPRESSURE: 695900 1034.6 83.4514 238.311 -87.7694 911.505 140.951 136.913 -49.1329 -765.439 PRESSAVG: 695900 478.555 -30.3493 -25.7704 -30.3493 653.416 -20.5548 -11.7848 -48.4229 -1162.32 GPRESSAVG: 695900 484.654 -24.1551 -21.5723 -22.9214 651.986 -21.8398 -24.1971 -68.4696 -1154.1 ENERGY: 695900 6371.2610 12250.6743 4962.6877 253.2562 -113389.7201 1301.6367 6.7695 0.0000 35191.4932 -53051.9415 308.3260 -88243.4347 -52865.9552 308.3822 -11889.6869 393.5538 454735.5926 -10.1171 -5.8215 SMD 696000 -7.34532 -13.0078 0.31832 0 0 -660.162 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 696000 -11265.6 -38.9157 195.681 -38.9157 -11005.5 -166.718 209.137 -192.087 -13659.9 GPRESSURE: 696000 874.739 56.1027 10.3457 -171 1069.53 -204.488 323.574 -113.78 -1483.29 PRESSAVG: 696000 523.626 -35.2111 36.1538 -35.2111 636.278 10.9804 58.2488 -23.7225 -1248.73 GPRESSAVG: 696000 530.011 -41.965 40.67 -47.7596 639.807 14.419 67.0031 -6.71174 -1250.27 TIMING: 696000 CPU: 15883.4, 0.0228607/step Wall: 15883.4, 0.0228607/step, 33.6814 hours remaining, 176.097656 MB of memory 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 6452.9931 12273.0258 4989.1299 247.4170 -113132.6965 1106.5033 4.8767 0.0000 35024.4911 -53034.2595 306.8628 -88058.7506 -52853.9981 309.0114 -11976.9725 153.6606 455164.0641 -29.6094 -26.8189 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 -7.32311 -13.0777 0.498514 0 0 -723.108 PRESSURE: 696100 -11598.8 -192.645 211.128 -192.645 -12436.3 113.481 222.275 94.6273 -13691.5 GPRESSURE: 696100 415.876 -26.5766 42.3224 -164.487 -93.5702 194.906 79.2788 -33.7201 -1745.08 PRESSAVG: 696100 685.143 -133.997 -40.473 -133.997 493.387 26.2362 -32.9334 5.66018 -1158.07 GPRESSAVG: 696100 671.954 -130.2 -50.6096 -126.271 493.772 22.7171 -34.9888 0.625775 -1160.18 ENERGY: 696100 6429.8585 12274.3089 5009.2024 264.5846 -113255.1459 1070.2161 3.4248 0.0000 35098.3303 -53105.2202 307.5097 -88203.5506 -52923.5418 309.1516 -12575.4993 -474.2577 455935.1522 6.8194 1.8500 SMD 696200 -7.31588 -13.099 0.453865 0 0 -707.944 PRESSURE: 696200 -11684.6 25.4143 -46.5467 25.4143 -11760.8 -313.508 -33.9427 -334.314 -13081.3 GPRESSURE: 696200 864.154 58.851 -14.2933 -113.506 632.295 -103.778 87.4463 -48.369 -1218.82 PRESSAVG: 696200 628.318 -48.4351 120.484 -48.4351 535.692 -57.6679 134.224 -76.5335 -1109.92 GPRESSAVG: 696200 626.91 -58.7425 121.732 -53.6079 543.349 -58.8747 132.035 -68.2571 -1113.3 ENERGY: 696200 6322.0515 12303.8839 5000.5304 218.1534 -113371.8087 1142.9084 3.6573 0.0000 35291.1216 -53089.5021 309.1989 -88380.6238 -52894.5114 308.2968 -12175.5577 92.5435 455898.5184 18.0292 18.9871 LDB: ============= START OF LOAD BALANCING ============== 15896.7 LDB: ============== END OF LOAD BALANCING =============== 15896.7 SMD 696300 -7.17386 -12.8545 0.665446 0 0 -781.794 PRESSURE: 696300 -12214.6 29.7093 120.057 29.7093 -11456.5 -19.8089 125.149 -40.061 -13759.6 GPRESSURE: 696300 53.6428 181.838 163.326 -3.80563 462.233 -7.50649 193.11 100.697 -1820.39 PRESSAVG: 696300 628.224 45.4787 6.1235 45.4787 611.225 17.8485 13.9494 -3.24847 -1247.92 GPRESSAVG: 696300 632.617 50.4526 0.908252 47.0778 600.862 30.7816 21.2682 -12.2889 -1242.09 ENERGY: 696300 6295.4250 12309.0881 4942.2951 225.8387 -113231.0577 1136.6251 2.9108 0.0000 35232.2853 -53086.5897 308.6834 -88318.8750 -52896.9620 308.6578 -12476.9054 -434.8386 456628.3074 -2.8254 -2.8694 LDB: ============= START OF LOAD BALANCING ============== 15899 LDB: TIME 15899 LOAD: AVG 1.55991 MAX 1.63275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28035 LDB: TIME 15899 LOAD: AVG 1.55991 MAX 1.63275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28035 LDB: ============== END OF LOAD BALANCING =============== 15899 SMD 696400 -7.45969 -12.9469 0.415263 0 0 -695.229 PRESSURE: 696400 -11880.7 -155.411 126.738 -155.411 -11370.1 -31.0919 132.802 -49.2793 -12928.5 GPRESSURE: 696400 650.993 90.4603 256.934 -113.49 718.752 -75.2 130.608 -106.757 -765.167 PRESSAVG: 696400 553.405 -37.7752 72.6339 -37.7752 578.792 81.2316 78.7956 61.2602 -1232.76 GPRESSAVG: 696400 554.158 -40.6595 78.0126 -35.5952 579.711 66.669 68.2143 68.6245 -1231.6 ENERGY: 696400 6241.9173 12286.2962 5012.5831 262.3318 -113167.3278 1083.3852 3.2270 0.0000 35110.2100 -53167.3774 307.6138 -88277.5874 -52973.8170 308.2091 -12059.7664 201.5263 456607.3238 -33.5222 -32.5774 SMD 696500 -7.52108 -12.7106 0.382022 0 0 -684.028 PRESSURE: 696500 -11900.8 -247.308 566.078 -247.308 -11576.7 58.3618 574.806 51.9021 -13220.6 GPRESSURE: 696500 250.242 -99.59 163.362 -83.6359 867.655 64.1943 90.6034 -180.761 -1088.39 PRESSAVG: 696500 507.229 -97.0811 187.44 -97.0811 760.414 -17.2087 194.14 -28.8812 -1154.79 GPRESSAVG: 696500 508.837 -88.6494 181.131 -109.558 764.385 -8.2461 199.833 -33.9778 -1153.79 ENERGY: 696500 6404.7379 12047.2327 5020.8791 232.6347 -113316.6296 1241.6352 3.1280 0.0000 35266.6031 -53099.7790 308.9840 -88366.3821 -52911.5534 308.5027 -12232.6994 9.8364 456106.7179 37.6191 39.8112 SMD 696600 -7.22638 -12.7311 0.528467 0 0 -735.25 PRESSURE: 696600 -11947.3 24.1532 344.573 24.1532 -11890.8 -249.795 352.686 -263.609 -13764.3 GPRESSURE: 696600 396.503 90.8304 115.199 -202.789 473.714 -244.374 26.0295 -192.071 -1531.44 PRESSAVG: 696600 481.418 -219.526 157.142 -219.526 702.621 2.89276 167.036 -7.23901 -1199.52 GPRESSAVG: 696600 483.242 -224.582 155.132 -204.588 701.788 -4.82378 156.533 -7.13474 -1196.9 ENERGY: 696600 6348.2140 12170.0321 5025.6510 235.8952 -113354.0497 1250.0226 2.5178 0.0000 35178.3329 -53143.3841 308.2107 -88321.7170 -52959.7314 308.5302 -12534.1398 -220.4078 456098.0352 -5.1587 -3.9579 SMD 696700 -7.40426 -12.7676 0.539272 0 0 -739.351 PRESSURE: 696700 -11659.9 100.074 552.411 100.074 -11570.3 -220.96 563.794 -238.353 -12926.9 GPRESSURE: 696700 998.483 -192.69 263.622 -149.286 894.268 -361.891 241.188 -44.4898 -559.545 PRESSAVG: 696700 506.68 55.6996 103.924 55.6996 749.158 -62.2248 113.091 -76.6091 -1237.36 GPRESSAVG: 696700 508.232 45.8691 111.598 51.606 736.329 -59.0981 115.38 -75.3813 -1247.56 ENERGY: 696700 6302.0001 12226.1298 5032.1241 256.1154 -113393.9110 1342.7020 3.3227 0.0000 35056.1267 -53175.3902 307.1400 -88231.5169 -52989.3571 308.6796 -12052.4098 444.4019 455189.7575 6.1605 -1.0000 SMD 696800 -7.24124 -12.7399 1.0017 0 0 -900.344 PRESSURE: 696800 -12075.9 -23.105 231.432 -23.105 -11967.7 98.8865 246.452 89.4657 -13653.6 GPRESSURE: 696800 257.548 -137.687 286.028 -126.959 458.784 130.787 101.398 254.508 -1487.92 PRESSAVG: 696800 628.645 -45.9532 125.994 -45.9532 687.591 51.3459 142.228 37.287 -1290.35 GPRESSAVG: 696800 620.205 -33.9558 128.937 -50.566 690.918 49.0518 147.536 38.1001 -1295.75 ENERGY: 696800 6353.3371 12112.4248 5002.1381 263.6645 -113284.8923 1205.5357 3.2550 0.0000 35213.7376 -53130.7996 308.5209 -88344.5372 -52943.2377 308.3720 -12565.7336 -257.1948 455818.6037 8.6286 5.1244 SMD 696900 -7.24554 -12.8163 0.714798 0 0 -801.023 PRESSURE: 696900 -10966.8 -14.9689 -157.603 -14.9689 -10629.7 127.23 -150.515 120.781 -12440.9 GPRESSURE: 696900 769.498 -67.5459 -65.3865 50.3236 1192.94 163.233 -51.2792 16.6019 -752.724 PRESSAVG: 696900 568.573 -44.9093 44.2318 -44.9093 708.805 -20.9315 57.1567 -31.2896 -1309.15 GPRESSAVG: 696900 563.563 -38.6629 44.9968 -48.5885 703.585 -16.8823 65.8156 -29.7124 -1307.11 ENERGY: 696900 6389.1880 12033.7419 5030.2799 255.4574 -113299.8485 1301.3252 2.3263 0.0000 35194.9698 -53092.5600 308.3564 -88287.5298 -52907.3830 308.3196 -11345.8008 403.2365 455626.6344 -10.5907 -13.3218 SMD 697000 -7.5792 -12.5895 0.361247 0 0 -678.548 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 697000 -10984 150.86 -21.1833 150.86 -11420.8 -28.7048 -10.2565 -32.8872 -12779.4 GPRESSURE: 697000 834.053 169.665 48.8073 39.2827 446.003 -1.41955 13.4339 2.70414 -946.508 PRESSAVG: 697000 570.565 -75.7864 -9.61487 -75.7864 751.07 29.4854 -2.55766 23.7824 -1324.17 GPRESSAVG: 697000 577.675 -77.5579 -8.85522 -70.3217 753.238 26.4823 -10.8169 20.1973 -1314.01 TIMING: 697000 CPU: 15906.4, 0.0229108/step Wall: 15906.4, 0.0229108/step, 33.7488 hours remaining, 176.097656 MB of memory 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 6334.3937 12209.2828 5075.2521 253.2824 -113129.2128 1090.4923 2.9749 0.0000 35109.0125 -53054.5221 307.6033 -88163.5346 -52869.5298 308.8768 -11728.0911 111.1827 455045.3782 -0.8449 5.6347 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 -7.44274 -12.6876 0.324309 0 0 -666.064 PRESSURE: 697100 -11681.2 -54.5785 316.786 -54.5785 -11113 -63.4958 326.145 -64.271 -13422.5 GPRESSURE: 697100 294.446 -124.373 522.685 28.6196 562.798 138.94 467.017 -4.14124 -1541.17 PRESSAVG: 697100 489.723 13.7254 68.5902 13.7254 654.451 55.8695 77.9406 51.3867 -1159.26 GPRESSAVG: 697100 501.073 11.137 64.6283 21.9747 661.884 57.5793 83.4202 47.5872 -1168.33 ENERGY: 697100 6362.8489 12128.8634 5006.3985 264.3166 -113108.8779 1033.7561 3.8555 0.0000 35252.9713 -53055.8676 308.8646 -88308.8389 -52859.0903 308.5634 -12072.2510 -227.9737 456383.2309 -5.0294 -1.7921 SMD 697200 -7.3594 -12.6446 0.718784 0 0 -803.449 PRESSURE: 697200 -11145 -88.8587 24.0079 -88.8587 -10648.1 172.974 22.2606 175.277 -13199.8 GPRESSURE: 697200 904.844 58.9716 254.967 -153.982 1066.64 144.568 119.324 41.1237 -1103.14 PRESSAVG: 697200 602.912 -35.9542 152.303 -35.9542 655.796 -57.2807 157.208 -57.5628 -1217.56 GPRESSAVG: 697200 607.953 -38.4229 151.519 -29.4472 657.842 -62.1433 149.256 -43.945 -1208.19 ENERGY: 697200 6383.1743 12141.4449 5047.6161 250.8503 -113438.0567 1317.0150 1.8471 0.0000 35304.4541 -52991.6547 309.3157 -88296.1088 -52803.8387 309.0307 -11664.3003 289.4470 455542.6710 13.7171 19.2024 SMD 697300 -7.68029 -12.619 0.756396 0 0 -816.863 PRESSURE: 697300 -11799.1 -89.5561 498.288 -89.5561 -11589.4 23.9562 494.676 24.3903 -13309.6 GPRESSURE: 697300 620.247 50.6491 240.871 -4.09465 668.314 -127.593 334.25 -92.5557 -1261.37 PRESSAVG: 697300 457.146 6.5868 95.9557 6.5868 692.553 -45.4259 92.4013 -43.5937 -1196.5 GPRESSAVG: 697300 451.048 5.63683 96.511 -0.886835 689.358 -49.2338 87.9779 -50.2468 -1196.87 ENERGY: 697300 6352.8854 12155.7094 5013.6013 245.6556 -113464.1055 1233.3483 1.6230 0.0000 35417.9263 -53043.3562 310.3098 -88461.2825 -52852.4353 308.9380 -12232.6688 9.0633 456203.4753 -15.6001 -18.8205 SMD 697400 -7.39057 -12.7842 0.63556 0 0 -775.233 PRESSURE: 697400 -12347.1 112.951 146.487 112.951 -12454.7 98.2904 144.401 95.4549 -13583.1 GPRESSURE: 697400 22.9929 91.7716 -90.3644 71.4522 146.507 107.881 237.619 170.787 -1713.49 PRESSAVG: 697400 551.674 -13.4811 74.1172 -13.4811 703.023 -35.7487 69.6503 -36.6062 -1155.15 GPRESSAVG: 697400 551.468 -20.595 70.7711 -18.6372 709.681 -39.028 79.504 -35.4821 -1164.83 ENERGY: 697400 6448.5060 12278.9257 5057.2938 221.7821 -113237.4651 1194.9798 1.3838 0.0000 35032.7011 -53001.8928 306.9347 -88034.5939 -52816.2692 308.9068 -12794.9511 -514.6648 456893.2992 33.1817 32.1078 SMD 697500 -7.3088 -12.7112 0.696467 0 0 -796.739 PRESSURE: 697500 -11727.9 364.373 -85.8276 364.373 -11160.3 208.818 -84.8396 210.612 -12950.4 GPRESSURE: 697500 927.361 253.857 -108.602 371.83 930.964 71.2373 -98.0778 53.089 -901.883 PRESSAVG: 697500 498.019 -42.6771 20.2117 -42.6771 680.766 -47.1901 21.0029 -53.2129 -1176.75 GPRESSAVG: 697500 497.049 -43.8393 17.1075 -34.1365 676.657 -43.0435 16.3197 -47.1681 -1178.35 ENERGY: 697500 6311.3326 12058.3427 5054.8962 247.6199 -113239.5669 1255.6890 2.2082 0.0000 35283.0402 -53026.4381 309.1281 -88309.4783 -52843.4439 308.3697 -11946.1915 318.8140 455979.5468 0.6786 -1.5469 SMD 697600 -7.24514 -12.6943 0.37828 0 0 -686.55 PRESSURE: 697600 -11466.9 293.245 86.4706 293.245 -10534.2 159.816 87.6288 165.783 -12778.6 GPRESSURE: 697600 957.166 0.714484 15.209 -46.9304 1448.56 227.851 -54.8359 96.1133 -803.489 PRESSAVG: 697600 459.554 53.3051 78.5257 53.3051 696.438 80.5807 81.578 83.5713 -1275.61 GPRESSAVG: 697600 456.656 66.2286 87.5389 37.5577 682.324 93.6634 80.9913 67.4496 -1268.15 ENERGY: 697600 6395.7072 12244.3716 4999.0328 252.6140 -113257.7656 1253.2190 1.9838 0.0000 35128.3543 -52982.4829 307.7728 -88110.8372 -52798.6216 308.2959 -11593.2397 534.0807 455530.4275 -39.8732 -43.0571 SMD 697700 -6.97245 -12.8719 0.57137 0 0 -753.976 PRESSURE: 697700 -11898.9 230.502 -54.1164 230.502 -12065 92.5808 -56.9446 85.2224 -13116.5 GPRESSURE: 697700 281.407 123.957 -160.656 124.839 304.318 -65.8467 -188.505 265.092 -1192 PRESSAVG: 697700 538.496 17.4801 -84.2294 17.4801 667.294 65.5472 -87.5353 66.8083 -1137.19 GPRESSAVG: 697700 536.632 7.99127 -90.7335 28.8499 680.133 53.7107 -87.445 83.0257 -1139.99 ENERGY: 697700 6409.3590 12328.7222 5004.5658 268.3896 -112982.3323 982.3936 1.5171 0.0000 34968.2406 -53019.1443 306.3700 -87987.3849 -52827.5150 308.5239 -12360.1577 -202.0927 455578.0676 22.8649 25.5921 SMD 697800 -7.17116 -12.7103 0.59822 0 0 -763.651 PRESSURE: 697800 -12107.3 -18.5394 -339.972 -18.5394 -11779.2 -587.367 -353.441 -587.784 -13389.9 GPRESSURE: 697800 93.4731 -259.378 -350.412 -171.819 420.898 -376.706 -198.935 -223.574 -1422.38 PRESSAVG: 697800 595.848 20.308 -32.0969 20.308 684.231 -67.7197 -40.3088 -70.6052 -1240.67 GPRESSAVG: 697800 595.962 32.7137 -25.9746 22.4995 677.432 -66.5419 -46.1599 -66.5451 -1235.46 ENERGY: 697800 6432.8126 12246.2039 4964.9946 269.4535 -113049.5186 971.8034 1.8146 0.0000 35046.1685 -53116.2677 307.0527 -88162.4362 -52932.2018 308.2469 -12425.5015 -302.6695 455777.9087 13.1356 12.6433 SMD 697900 -7.50162 -12.6126 0.559088 0 0 -750.404 PRESSURE: 697900 -12121.2 98.2137 -301.898 98.2137 -11762.5 -227.595 -315.987 -232.275 -13650.1 GPRESSURE: 697900 272.482 -96.4168 -367.358 -148.737 578.841 33.6218 -193.291 -35.2013 -1631.64 PRESSAVG: 697900 733.993 -89.254 -80.3295 -89.254 551.812 -63.4771 -94.7619 -64.4192 -1187.51 GPRESSAVG: 697900 728.295 -98.2623 -80.0414 -93.7776 560.193 -62.4977 -84.9859 -81.0755 -1193.63 ENERGY: 697900 6410.9925 12162.2698 5047.0416 233.7623 -113074.1932 1030.1275 1.9884 0.0000 35051.3443 -53136.6668 307.0981 -88188.0111 -52949.3171 309.2132 -12511.2826 -260.1061 456179.3960 32.7640 31.6189 SMD 698000 -7.253 -12.5458 0.611909 0 0 -769.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 698000 -11299 -321.887 -572.821 -321.887 -11512.9 -58.227 -582.684 -63.1012 -12917.7 GPRESSURE: 698000 1046.5 -168.523 -298.06 -260.53 603.155 137.781 -291.241 13.8394 -1179.31 PRESSAVG: 698000 483.169 16.1573 -144.56 16.1573 668.247 23.2603 -153.492 21.7744 -1303.36 GPRESSAVG: 698000 479.169 16.8436 -145.835 11.4314 663.851 22.0839 -147.564 17.473 -1300.15 TIMING: 698000 CPU: 15929.2, 0.0228167/step Wall: 15929.2, 0.0228167/step, 33.6039 hours remaining, 176.097656 MB of memory 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 6430.6624 12182.7301 5027.3864 222.8785 -112937.0095 1042.7332 2.3580 0.0000 35006.8737 -53021.3873 306.7085 -88028.2610 -52837.1620 308.3369 -11909.8746 156.7816 456810.2715 -50.6486 -52.3764 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 -7.33286 -12.4749 0.586208 0 0 -760.52 PRESSURE: 698100 -11200.1 -97.0807 -329.706 -97.0807 -11354.6 -50.8345 -332.451 -62.1434 -13258 GPRESSURE: 698100 832.327 -18.2967 -167.575 -115.691 505.687 -16.3807 -86.2556 141.209 -1333.37 PRESSAVG: 698100 569.485 -86.3298 -220.617 -86.3298 602.022 -10.7698 -226.375 -17.2881 -1177.71 GPRESSAVG: 698100 577.857 -91.2232 -218.797 -84.1738 594.142 -16.1918 -230.047 -10.0729 -1182.16 ENERGY: 698100 6299.9551 12234.6278 4998.8035 238.3073 -113162.4114 1208.6948 1.7160 0.0000 35141.4944 -53038.8126 307.8879 -88180.3070 -52851.9685 309.2925 -11937.5832 1.5475 456120.3772 -2.0667 -3.3882 SMD 698200 -7.40433 -12.2391 0.548326 0 0 -747.707 PRESSURE: 698200 -11515.4 141.862 -768.805 141.862 -12007.3 -378.71 -774.185 -394.489 -13704.7 GPRESSURE: 698200 520.716 81.8589 -430.395 -35.659 433.211 -361.175 -567.521 -449.544 -1530.36 PRESSAVG: 698200 626.502 -50.0082 -114.997 -50.0082 725.877 -11.8236 -121.826 -27.1854 -1264.49 GPRESSAVG: 698200 620.608 -46.1477 -114.419 -46.6577 735.443 -2.97393 -130.778 -25.5109 -1261.13 ENERGY: 698200 6378.4667 12095.5934 4987.6531 251.8841 -113185.8574 1156.2152 2.3950 0.0000 35182.5986 -53131.0512 308.2480 -88313.6498 -52941.2610 308.0795 -12409.1196 -192.1449 456069.8647 29.2957 31.6417 SMD 698300 -7.78173 -12.1111 0.190318 0 0 -623.684 PRESSURE: 698300 -11296.4 -283.151 -274.6 -283.151 -11367.9 -124.167 -279.65 -150.789 -13213.1 GPRESSURE: 698300 821.032 -252.617 -21.9472 -226.388 877.546 -368.062 189.226 -446.689 -1025.76 PRESSAVG: 698300 536.897 -138.147 -109.333 -138.147 714.235 7.23186 -114.634 -14.6011 -1350.49 GPRESSAVG: 698300 540.087 -144.203 -112.178 -137.706 718.28 1.17756 -119.053 -14.4997 -1342.95 ENERGY: 698300 6426.2429 12309.0507 5004.7237 230.9402 -113575.7344 1418.9697 4.2810 0.0000 35028.1787 -53153.3476 306.8951 -88181.5263 -52979.7467 308.7785 -11959.1251 224.2733 454927.2137 -33.1196 -28.1931 SMD 698400 -8.08317 -11.951 0.400633 0 0 -697.094 PRESSURE: 698400 -11312.6 -505.556 115.336 -505.556 -11628.7 -325.066 107.85 -344.026 -13677.2 GPRESSURE: 698400 651.873 -232.279 -50.2484 -232.21 630.218 -243.865 119.169 -128.24 -1481.25 PRESSAVG: 698400 541.328 -252.272 -49.9404 -252.272 716.892 -99.9419 -57.1298 -122.272 -1282.47 GPRESSAVG: 698400 536.382 -240.238 -49.2457 -260.995 708.382 -96.9235 -57.5315 -121.937 -1284.9 ENERGY: 698400 6432.2339 12238.3719 5049.2159 235.8113 -113419.0495 1264.6323 4.8089 0.0000 35016.8613 -53177.1140 306.7960 -88193.9753 -52996.5086 308.3500 -12206.1421 -66.3850 456515.2024 -8.0820 -13.3796 SMD 698500 -7.75165 -12.4057 0.325678 0 0 -671.403 PRESSURE: 698500 -12326.7 -576.257 539.383 -576.257 -12123.8 223.923 543.65 214.327 -13704.2 GPRESSURE: 698500 135.868 -322.894 187.885 -264.992 272.798 257.033 233.357 195.394 -1285.45 PRESSAVG: 698500 515.332 -288.139 -108.503 -288.139 653.471 -19.2235 -107.884 -32.8943 -1195.89 GPRESSAVG: 698500 526.524 -298.795 -111.026 -269.349 654.456 -19.7681 -112.737 -26.9824 -1189.79 ENERGY: 698500 6419.9080 12207.4334 5048.9762 245.0755 -113466.9159 1207.4065 4.0689 0.0000 35148.7966 -53185.2507 307.9519 -88334.0473 -52995.2180 308.4972 -12718.2242 -292.2610 456327.8129 -9.0291 -2.9363 SMD 698600 -7.48072 -12.5427 0.412532 0 0 -701.923 PRESSURE: 698600 -11460.3 52.3032 281.176 52.3032 -10928.2 96.5518 275.26 84.3037 -12906.8 GPRESSURE: 698600 889.782 -17.7332 -29.4247 -40.8943 995.696 2.03628 5.24204 86.0209 -783.886 PRESSAVG: 698600 476.466 -121.163 -97.2799 -121.163 673.297 -72.5381 -97.7318 -84.2968 -1158.43 GPRESSAVG: 698600 477.057 -117.883 -97.3858 -139.343 671.981 -67.8872 -93.4356 -86.487 -1157.11 ENERGY: 698600 6324.6337 12163.7325 5077.7925 229.5661 -113515.2857 1389.5053 3.4593 0.0000 35062.0245 -53264.5719 307.1917 -88326.5964 -53075.2423 308.1675 -11765.0685 367.1972 455330.8641 -2.8876 -2.6917 SMD 698700 -7.27768 -12.6935 0.202751 0 0 -629.393 PRESSURE: 698700 -12049.3 -387.504 71.8677 -387.504 -11549.7 -190.666 64.6808 -197.387 -13722.3 GPRESSURE: 698700 335.606 -211.95 -210.476 -245.274 613.143 -59.0078 -37.344 -139.98 -1494.4 PRESSAVG: 698700 454.449 -119.499 -29.5606 -119.499 692.212 20.2776 -35.2808 13.4153 -1212.14 GPRESSAVG: 698700 448.045 -106.492 -38.792 -117.126 691.374 17.0446 -22.3372 9.48901 -1226.37 ENERGY: 698700 6447.5257 12264.1087 5057.2544 257.9397 -113134.7005 968.8888 2.1071 0.0000 35048.0217 -53088.8544 307.0690 -88136.8761 -52909.0665 307.5083 -12440.4274 -181.8830 456411.0171 -21.8276 -28.9826 SMD 698800 -6.98165 -12.5331 0.367557 0 0 -686.993 PRESSURE: 698800 -12126.7 -488.669 204.082 -488.669 -11584.3 -27.1449 196.819 -37.8025 -13366.3 GPRESSURE: 698800 275.016 -249.289 140.947 -379.351 689.399 4.89609 228.865 -103.989 -1256.92 PRESSAVG: 698800 423.196 -159.208 -80.8901 -159.208 728.723 -170.705 -87.4583 -182.365 -1126.5 GPRESSAVG: 698800 423.449 -167.426 -76.6423 -155.568 737.736 -161.901 -93.2699 -179.643 -1124.01 ENERGY: 698800 6333.6039 12184.0828 5088.4220 251.3459 -113010.9750 1064.1049 2.2388 0.0000 35087.0475 -53000.1292 307.4109 -88087.1767 -52815.9315 308.6933 -12359.0844 -97.5002 455008.9686 8.4748 12.3922 SMD 698900 -7.23368 -12.8151 0.163859 0 0 -616.577 PRESSURE: 698900 -12261.7 -170.492 66.3235 -170.492 -11433.5 -219.648 57.7834 -229.714 -13964.2 GPRESSURE: 698900 69.5089 66.8647 -96.6085 -93.3673 420.605 -161.283 -63.0626 -264.54 -1767.41 PRESSAVG: 698900 533.815 -144.722 -87.6952 -144.722 743.766 -122.184 -93.8452 -135.521 -1166.63 GPRESSAVG: 698900 535.872 -143.038 -84.6753 -142.584 727.949 -123.982 -92.9613 -140.878 -1168.08 ENERGY: 698900 6421.7261 12132.8125 5054.4890 247.0168 -113156.3377 1032.1254 2.1365 0.0000 35306.7460 -52959.2855 309.3357 -88266.0315 -52774.0501 308.7832 -12553.1529 -425.7636 456554.3862 36.9846 31.9134 SMD 699000 -7.07897 -12.6786 0.416821 0 0 -704.802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 699000 -11896.2 -51.3979 -174.457 -51.3979 -11568.1 -769.984 -188.932 -776.026 -13668.7 GPRESSURE: 699000 395.143 14.8671 -259.361 80.8907 763.983 -363.811 -252.152 -302.018 -1510.92 PRESSAVG: 699000 523.715 -185.841 -71.3569 -185.841 720.022 -176.983 -80.0168 -187.978 -1290.85 GPRESSAVG: 699000 530.943 -181.742 -68.0798 -181.833 722.62 -182.258 -81.4777 -186.539 -1293 TIMING: 699000 CPU: 15952, 0.0228201/step Wall: 15952, 0.0228201/step, 33.6026 hours remaining, 176.097656 MB of memory 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 6452.8135 12224.0141 5053.3942 260.9367 -113687.6196 1400.4993 2.5816 0.0000 35343.3005 -52950.0797 309.6560 -88293.3802 -52764.1193 310.1842 -12377.6522 -117.2648 455964.2033 -15.7044 -13.1467 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 -7.33815 -12.6958 0.211455 0 0 -633.807 PRESSURE: 699100 -12030.8 -113.148 -224.978 -113.148 -11596.8 -384.009 -235.216 -394.945 -13629.6 GPRESSURE: 699100 280.205 10.5864 -217.484 -99.722 370.41 -190.177 -307.973 -130.299 -1388.42 PRESSAVG: 699100 591.895 -110.561 -40.8655 -110.561 642.189 -163.115 -50.5644 -174.613 -1201.47 GPRESSAVG: 699100 585.674 -115.176 -51.593 -117.417 645.845 -155.459 -50.2535 -166.93 -1197.48 ENERGY: 699100 6414.0313 12158.1964 5101.5164 259.5477 -113274.6681 1103.3437 1.4652 0.0000 35266.8811 -52969.6861 308.9865 -88236.5673 -52775.6875 310.0259 -12419.0460 -245.9357 456067.5648 10.8710 11.3463 SMD 699200 -7.29997 -12.885 0.164426 0 0 -617.816 PRESSURE: 699200 -11395.9 -319.206 -435.649 -319.206 -11612.3 -361.311 -442.067 -370.297 -12945 GPRESSURE: 699200 864.892 -31.7992 -226.143 -230.986 433.668 -274.721 -274.125 -142.965 -761.997 PRESSAVG: 699200 540.801 -204.067 -40.3714 -204.067 540.767 -157.712 -48.2093 -169.814 -1104.41 GPRESSAVG: 699200 535.305 -206.609 -21.1504 -200.088 547.71 -162.71 -45.7061 -184.802 -1105.79 ENERGY: 699200 6372.3046 12293.2672 5025.4776 255.2666 -113336.1126 1200.1380 0.8655 0.0000 35131.4999 -53057.2933 307.8004 -88188.7932 -52874.9457 308.3905 -11984.4125 178.8541 455843.0113 -7.6156 -7.5931 SMD 699300 -7.40853 -12.7332 0.50836 0 0 -737.645 PRESSURE: 699300 -11829.1 -125.856 -246.328 -125.856 -11249.5 103.84 -240.946 98.9131 -13622.4 GPRESSURE: 699300 422.095 6.84567 -361.771 166.565 753.883 52.2623 -164.746 168.486 -1193.16 PRESSAVG: 699300 583.592 -145.097 -142.836 -145.097 601.518 -112.511 -142.154 -120.693 -1198.45 GPRESSAVG: 699300 586.366 -146.807 -149.693 -142.285 593.854 -119.985 -140.362 -105.947 -1191.59 ENERGY: 699300 6377.4033 12210.6154 4990.8421 251.6290 -113534.3721 1391.9110 1.5548 0.0000 35256.2692 -53054.1472 308.8935 -88310.4164 -52876.1963 308.3438 -12233.6570 -5.7275 456348.3388 -4.4484 -3.7905 SMD 699400 -7.36188 -12.9845 0.417991 0 0 -706.598 PRESSURE: 699400 -12129.5 -394.034 16.7338 -394.034 -10543.5 262.679 16.5113 260.819 -13573.9 GPRESSURE: 699400 548.284 -272.573 107.486 -37.8304 1186.46 67.0518 -113.275 277.221 -1145.35 PRESSAVG: 699400 551.802 -162.094 -69.5591 -162.094 626.35 -90.6143 -62.3153 -95.2995 -1219.76 GPRESSAVG: 699400 561.342 -157.849 -74.0031 -160.055 630.084 -89.537 -70.4597 -92.748 -1220.05 ENERGY: 699400 6321.5024 12210.0241 5095.6369 246.3439 -113522.1338 1359.1980 1.3732 0.0000 35203.7845 -53084.2707 308.4337 -88288.0553 -52902.6939 308.7592 -12082.3106 196.4635 457025.5153 -13.8683 -9.5430 SMD 699500 -7.64275 -12.6361 0.224277 0 0 -639.65 PRESSURE: 699500 -11991.7 -337.674 -190.552 -337.674 -11736.4 -351.181 -189.708 -355.979 -13750.4 GPRESSURE: 699500 396.283 -363.759 -66.3898 -231.619 544.706 -345.084 34.8983 -203.566 -1633.46 PRESSAVG: 699500 599.396 -76.1025 -149.978 -76.1025 766.613 -133.313 -148.271 -141.007 -1250.86 GPRESSAVG: 699500 590.21 -79.8266 -148.751 -83.6198 770.584 -122.508 -135.15 -150.91 -1255.89 ENERGY: 699500 6394.7534 12184.7178 5083.5961 251.5703 -113041.3438 940.3967 1.2170 0.0000 35052.1156 -53132.9768 307.1048 -88185.0925 -52947.3393 309.5586 -12492.8340 -230.8219 456823.1416 38.3839 34.9685 SMD 699600 -7.27358 -12.9327 -0.0475995 0 0 -545.549 PRESSURE: 699600 -11519.4 -171.91 -468.599 -171.91 -11318.5 -352.079 -459.897 -354.537 -13053.3 GPRESSURE: 699600 811.773 -174.279 -346.854 -80.8401 761.861 -241.219 -254.922 -353.821 -1061.08 PRESSAVG: 699600 559.347 -193.285 -116.678 -193.285 704.38 -184.453 -114.061 -189.683 -1294.49 GPRESSAVG: 699600 556.183 -190.36 -112.179 -195.685 698.21 -192.508 -107.492 -194.015 -1286.25 ENERGY: 699600 6389.7015 12280.8877 5075.3432 233.9424 -113449.9293 1213.5312 2.3586 0.0000 35153.7744 -53100.3903 307.9955 -88254.1647 -52913.5379 308.9286 -11963.7121 170.8527 455668.9999 -10.2558 -10.6178 SMD 699700 -7.3779 -13.0901 0.303606 0 0 -667.904 PRESSURE: 699700 -11678.5 -74.5081 -618.948 -74.5081 -11643.9 -366.092 -604.378 -360.931 -13027.4 GPRESSURE: 699700 429.603 -31.8969 -489.422 -140.196 629.212 -254.31 -450.637 -323.441 -1092.73 PRESSAVG: 699700 643.156 -73.6235 -107.691 -73.6235 678.015 -57.8397 -95.91 -54.7963 -1309.97 GPRESSAVG: 699700 643.813 -74.2607 -108.359 -77.3519 678.858 -46.907 -97.9307 -58.3811 -1317.43 ENERGY: 699700 6437.9084 12334.0251 5110.3025 218.0143 -113423.6351 1101.6745 2.9215 0.0000 35129.1018 -53089.6868 307.7793 -88218.7886 -52897.7513 308.2167 -12116.5804 -11.3038 455745.4269 3.7329 1.7475 SMD 699800 -7.31302 -13.0382 0.159732 0 0 -618.27 PRESSURE: 699800 -11822.7 107.35 -282.882 107.35 -12077.3 -208.688 -262.8 -211.359 -13624.3 GPRESSURE: 699800 257.185 222.35 -322.233 239.846 181.999 -16.4912 -70.4128 -128.501 -1633.3 PRESSAVG: 699800 455.575 -141.434 -190.56 -141.434 651.374 -159.247 -175.101 -156.768 -1079.49 GPRESSAVG: 699800 451.334 -136.434 -193.242 -138.242 649.552 -169.464 -177.711 -130.775 -1079.42 ENERGY: 699800 6450.1855 12304.9876 5032.6201 246.3014 -113080.2813 1002.0554 4.8225 0.0000 35034.0085 -53005.3004 306.9462 -88039.3089 -52819.9142 308.4981 -12508.1043 -398.0399 456942.3456 9.1544 7.1544 SMD 699900 -7.23709 -12.8798 0.193453 0 0 -630.332 PRESSURE: 699900 -12227.8 -249.706 -190.803 -249.706 -11521.8 -18.2794 -180.111 -20.6197 -13338.2 GPRESSURE: 699900 58.1604 -194.086 -241.69 -79.7149 486.984 -149.23 -74.4701 -130.42 -1292.84 PRESSAVG: 699900 483.042 -94.1829 -157.28 -94.1829 679.759 -100.054 -142.409 -105.628 -1182.29 GPRESSAVG: 699900 482.017 -94.7068 -157.942 -85.7466 677.076 -95.3488 -148.254 -122.23 -1174.18 ENERGY: 699900 6404.6824 12061.7857 5083.9015 228.8714 -113054.8056 1044.9655 3.5641 0.0000 35307.7963 -52919.2388 309.3450 -88227.0351 -52735.5008 308.6446 -12362.5843 -249.2311 456073.0631 -6.4947 -5.0297 SMDTITLE: TS CURRENT_POSITION FORCE SMD 700000 -7.29846 -12.9004 -0.00346393 0 0 -562.271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 700000 -11846.5 -242.487 -80.0991 -242.487 -10763 -258.796 -75.0122 -265.129 -13323.9 GPRESSURE: 700000 342.637 -27.82 -101.232 -127.777 678.35 -227.167 -63.0067 -189.521 -1147.21 PRESSAVG: 700000 490.686 -98.7395 -93.0473 -98.7395 657.424 -116.045 -85.7131 -123.548 -1095.91 GPRESSAVG: 700000 498.017 -106.837 -94.1097 -110.082 651.198 -123.881 -91.4258 -127.724 -1095.21 TIMING: 700000 CPU: 15974.9, 0.0228828/step Wall: 15974.9, 0.0228828/step, 33.6885 hours remaining, 176.097656 MB of memory 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 6431.4431 12080.0218 5058.3363 228.5556 -113235.4060 1176.1624 2.8428 0.0000 35344.2805 -52913.7634 309.6646 -88258.0439 -52725.1929 309.4073 -11977.7838 -42.0757 456972.4864 17.4010 18.0008 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 -7.24356 -13.0017 -0.0257506 0 0 -554.876 PRESSURE: 700100 -11342.4 -323.485 -329.494 -323.485 -11350.6 -89.9542 -321.789 -97.7813 -12920.8 GPRESSURE: 700100 795.123 -234.111 -93.7428 -306.034 721.824 -162.864 -164.943 -70.9991 -827.824 PRESSAVG: 700100 497.99 -196.173 -171.609 -196.173 541.819 -109.762 -167.37 -111.324 -1098.29 GPRESSAVG: 700100 503.458 -189.683 -167.843 -198.202 555.7 -110.732 -165.554 -99.1915 -1102.52 ENERGY: 700100 6270.9697 12224.6825 5007.5351 245.7777 -113277.1271 1230.9531 3.9100 0.0000 35378.1709 -52915.1280 309.9615 -88293.2989 -52725.1353 309.8984 -11871.2653 229.7077 455982.3176 -19.4938 -14.4554 SMD 700200 -7.23024 -12.845 0.501673 0 0 -738.448 PRESSURE: 700200 -12001 -333.495 5.0613 -333.495 -11547.5 26.8662 6.44259 20.7702 -13479 GPRESSURE: 700200 466.338 -123.404 -110.541 -117.876 664.417 3.87561 28.2485 143.069 -1279.14 PRESSAVG: 700200 574.165 -237.168 -110.068 -237.168 683.989 -84.9957 -108.563 -89.8213 -1283.62 GPRESSAVG: 700200 573.524 -243.223 -103.76 -228.915 683.318 -76.7205 -113.14 -95.6214 -1284.44 ENERGY: 700200 6366.4275 12224.5934 5022.0007 226.4264 -113278.1261 1160.5123 3.1183 0.0000 35373.9209 -52901.1265 309.9243 -88275.0474 -52713.3261 310.0818 -12342.4963 -49.4623 456685.8403 -8.4873 -9.1993 LDB: ============= START OF LOAD BALANCING ============== 15988.1 LDB: ============== END OF LOAD BALANCING =============== 15988.1 SMD 700300 -7.38052 -12.8638 0.558408 0 0 -758.505 PRESSURE: 700300 -12025.4 -755.276 95.3763 -755.276 -11968.1 -297.015 95.6993 -296.935 -13539.3 GPRESSURE: 700300 496.332 -315.595 -60.0833 -426.697 417.662 -252.516 -57.5087 -210.002 -1194.84 PRESSAVG: 700300 504.459 -201.215 7.63108 -201.215 689.363 -148.983 9.31851 -152.452 -1161.97 GPRESSAVG: 700300 503.277 -196.832 -5.8545 -200.397 680.235 -150.325 16.0628 -146.357 -1161.56 ENERGY: 700300 6496.7031 12202.9164 4993.6260 230.0164 -113287.7827 1303.1623 2.1364 0.0000 35138.9014 -52920.3206 307.8652 -88059.2220 -52745.2475 309.1289 -12510.9565 -93.6137 456233.1173 10.6183 7.3180 LDB: ============= START OF LOAD BALANCING ============== 15990.4 LDB: TIME 15990.4 LOAD: AVG 1.56801 MAX 1.62692 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28949 LDB: TIME 15990.4 LOAD: AVG 1.56801 MAX 1.62692 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28949 LDB: ============== END OF LOAD BALANCING =============== 15990.4 SMD 700400 -7.55909 -12.8715 0.379983 0 0 -696.868 PRESSURE: 700400 -12037.2 -336.548 -132.326 -336.548 -11313.7 -180.314 -133.203 -185.991 -14017.4 GPRESSURE: 700400 377.124 -170.073 -53.4347 68.5135 687.134 -99.99 -215.336 -273.03 -1629.44 PRESSAVG: 700400 481.142 -165.122 -76.3911 -165.122 758.092 -57.02 -78.3939 -59.8266 -1123.78 GPRESSAVG: 700400 477.696 -174.632 -70.0396 -166.743 755.382 -66.6863 -77.663 -69.0306 -1128.64 ENERGY: 700400 6403.8784 12165.3334 5011.6903 251.8334 -112973.0033 1108.1681 1.5101 0.0000 35108.1306 -52922.4590 307.5956 -88030.5897 -52744.4695 309.1462 -12456.1276 -188.3931 456867.5260 38.4837 34.8131 SMD 700500 -7.34463 -12.6334 0.451402 0 0 -722.027 PRESSURE: 700500 -11769.9 -288.673 -72.7953 -288.673 -12058.2 -432.276 -68.4643 -438.407 -13530.1 GPRESSURE: 700500 510.583 -209.887 -106.929 -281.38 413.312 -299.844 -175.459 -124.41 -1338.5 PRESSAVG: 700500 598.667 -146.733 -102.088 -146.733 641.284 -57.5811 -99.5222 -64.403 -1203.38 GPRESSAVG: 700500 598.789 -136.225 -111.652 -152.468 643.674 -49.9306 -96.7172 -75.3932 -1209.99 ENERGY: 700500 6378.9555 12181.8264 5036.4820 240.5631 -113139.4883 1099.3332 2.1193 0.0000 35232.3689 -52967.8399 308.6841 -88200.2089 -52784.8006 309.2423 -12452.7069 -138.2029 456567.8375 12.1908 10.8257 SMD 700600 -7.39116 -13.0018 0.314237 0 0 -674.723 PRESSURE: 700600 -11638.5 -305.527 -260.194 -305.527 -11423.9 -102.859 -264.456 -103.119 -13114.6 GPRESSURE: 700600 708.932 -133.112 -200.739 -231.592 685.277 -121.168 -168.499 -64.225 -1112.1 PRESSAVG: 700600 465.88 -133.235 -114.977 -133.235 660.036 -146.182 -115.885 -147.941 -1152.77 GPRESSAVG: 700600 460.839 -131.18 -104.115 -137.518 664.592 -149.731 -122.128 -130.704 -1156.58 ENERGY: 700600 6285.6760 12214.4092 4966.2935 244.0746 -113053.3962 1012.8677 1.3690 0.0000 35446.9704 -52881.7358 310.5643 -88328.7062 -52694.6745 308.5248 -12058.9609 94.0373 455799.2429 -8.9526 -10.3826 SMD 700700 -7.49389 -13.0029 0.968874 0 0 -902.488 PRESSURE: 700700 -12089.7 -98.5435 -303.607 -98.5435 -10928.1 -154.707 -308.728 -148.964 -13153.6 GPRESSURE: 700700 178.89 -18.7589 -255.269 -114.348 833.722 -180.522 -262.233 -209.598 -1339.53 PRESSAVG: 700700 478.426 -235.251 -77.2452 -235.251 625.764 -91.8908 -78.7588 -95.7112 -1176.02 GPRESSAVG: 700700 485.952 -236.189 -78.8847 -227.818 624.104 -85.6456 -79.9104 -107.827 -1174.93 ENERGY: 700700 6458.7774 12180.8824 5041.9099 216.9478 -113150.5334 1094.0558 1.6986 0.0000 35253.8648 -52902.3969 308.8724 -88156.2616 -52722.7163 309.8661 -12057.1512 -108.9713 455697.6696 -23.9436 -21.6255 SMD 700800 -7.30387 -13.022 0.748783 0 0 -826.377 PRESSURE: 700800 -12166.6 -251.812 -235.28 -251.812 -11333.4 -330.889 -237.624 -329.877 -12964.7 GPRESSURE: 700800 131.152 -187.512 -158.825 -124.121 668.739 -183.533 -152.079 -45.2746 -1121.99 PRESSAVG: 700800 437.126 -189.696 -134.215 -189.696 678.842 -63.4471 -135.532 -63.4384 -1139.08 GPRESSAVG: 700800 432.931 -186.392 -141.367 -182.524 679.583 -70.4522 -140.101 -50.1653 -1125.4 ENERGY: 700800 6413.2126 12284.2856 4998.3445 229.9437 -113044.5950 1050.6084 1.5477 0.0000 35167.6053 -52899.0472 308.1167 -88066.6525 -52710.0897 309.0863 -12154.8951 -107.3679 456830.7177 -7.7045 -4.2968 SMD 700900 -7.17491 -12.9704 0.780789 0 0 -837.843 PRESSURE: 700900 -11958.8 -133.213 -402.133 -133.213 -12047.6 -17.9107 -406.553 -19.3778 -12783.6 GPRESSURE: 700900 261.27 -54.1382 -256.349 -53.753 331.737 92.7514 -268.772 35.2219 -933.635 PRESSAVG: 700900 504.779 -118.116 -174.186 -118.116 620.618 7.77637 -182.866 11.2122 -1089.7 GPRESSAVG: 700900 496.616 -127.299 -163.394 -119.602 631.48 13.4269 -178.128 8.06385 -1093.73 ENERGY: 700900 6408.8019 12079.1649 5050.8758 241.6486 -113190.4310 1006.8429 3.0550 0.0000 35533.1720 -52866.8699 311.3196 -88400.0419 -52683.5216 309.9040 -12263.3037 -113.5427 456534.0334 11.8976 11.4537 SMD 701000 -7.36463 -12.7283 0.701179 0 0 -810.535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 701000 -11548 -420.696 7.52751 -420.696 -11445.9 -34.6904 -1.38224 -35.534 -12692.3 GPRESSURE: 701000 722.322 -96.077 65.718 -122.619 886.947 53.3443 -70.1689 277.32 -732.493 PRESSAVG: 701000 463.993 -197.742 -114.339 -197.742 652.83 -70.209 -117.798 -70.9293 -1106.76 GPRESSAVG: 701000 474.902 -187.67 -125.417 -202.329 643.907 -69.7127 -108.64 -70.2218 -1111.02 TIMING: 701000 CPU: 15997.7, 0.0228017/step Wall: 15997.7, 0.0228017/step, 33.5629 hours remaining, 176.097656 MB of memory 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 6387.6839 12094.3126 5055.0162 255.9182 -113092.1037 1160.0630 2.0275 0.0000 35172.5085 -52964.5737 308.1596 -88137.0823 -52778.3090 309.9117 -11895.4201 292.2588 455456.5118 3.3532 2.5960 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 -7.08685 -12.7694 0.515306 0 0 -746.311 PRESSURE: 701100 -12008.1 -230.96 -78.3903 -230.96 -11525.8 197.34 -80.6929 203.774 -13593.9 GPRESSURE: 701100 258.68 -211.656 7.76205 -100.967 723.105 149.622 -146.453 217.081 -1145.24 PRESSAVG: 701100 455.725 -175.372 -28.2199 -175.372 734.337 97.1285 -33.812 100.143 -1170.84 GPRESSAVG: 701100 449.762 -172.789 -17.1979 -173.057 727.95 87.4628 -43.47 93.2125 -1162.6 ENERGY: 701100 6379.8066 12273.8560 5001.5109 252.2945 -113233.3014 1210.1757 1.1296 0.0000 35140.9215 -52973.6065 307.8829 -88114.5280 -52785.9140 308.4731 -12375.8986 -54.4833 455585.0118 6.4087 5.0390 SMD 701200 -7.41754 -12.5412 0.638256 0 0 -789.37 PRESSURE: 701200 -11174.2 -377.23 -175.024 -377.23 -11383.8 281.63 -181.242 287.012 -13684.1 GPRESSURE: 701200 613.099 -128.089 -269.556 -175.373 410.292 40.9379 -79.4489 130.65 -1449.06 PRESSAVG: 701200 558.326 -114.274 -174.488 -114.274 739.111 44.5168 -178.981 49.779 -1302.11 GPRESSAVG: 701200 558.613 -113.339 -170.354 -121.303 743.587 50.8379 -180.965 54.8397 -1309.48 ENERGY: 701200 6425.8412 12323.8871 5060.5126 274.9443 -113029.5538 942.7933 2.0246 0.0000 35075.3849 -52924.1657 307.3087 -87999.5506 -52740.4385 309.0952 -12080.6974 -141.8895 455618.6924 -1.5568 -2.4250 SMD 701300 -7.53531 -12.4221 0.503792 0 0 -743.006 PRESSURE: 701300 -11849.5 -190.275 -424.369 -190.275 -11469.4 392.014 -422.241 392.486 -13276.2 GPRESSURE: 701300 246.208 -225.196 -259.344 -180.652 348.47 166.214 -230.254 146.961 -1204.85 PRESSAVG: 701300 568.851 -140.495 -110.775 -140.495 792.119 110.975 -112.824 110.946 -1292.24 GPRESSAVG: 701300 567.715 -145.385 -117.343 -131.846 784.6 106.204 -122.499 101.013 -1290 ENERGY: 701300 6389.7951 12077.8523 5015.2308 255.0460 -112842.7755 907.3556 1.2340 0.0000 35219.5847 -52976.6771 308.5721 -88196.2618 -52790.1619 309.7689 -12198.3736 -203.3897 456339.6586 22.9107 20.7717 SMD 701400 -6.96641 -12.795 0.359369 0 0 -693.181 PRESSURE: 701400 -11216.1 -460.825 -162.097 -460.825 -10964.4 310.652 -150.928 297.81 -13146.2 GPRESSURE: 701400 698.891 -208.158 -150.102 -266.986 926.794 255.532 68.5613 330.419 -1228.16 PRESSAVG: 701400 443.685 -146.706 -75.0519 -146.706 772.803 7.81913 -71.6901 5.57484 -1196.97 GPRESSAVG: 701400 445.816 -156.624 -85.2082 -145.252 777.982 11.106 -56.2652 13.4034 -1198.05 ENERGY: 701400 6450.8687 12318.4520 5044.2897 255.8606 -113195.5784 1068.9045 3.1113 0.0000 35087.1533 -52966.9383 307.4118 -88054.0916 -52785.3412 309.1374 -11775.5767 132.5076 455681.7462 6.5072 8.5835 SMD 701500 -7.05186 -12.744 0.212115 0 0 -642.373 PRESSURE: 701500 -11370.2 -272.363 118.326 -272.363 -11190.6 75.7979 122.096 66.7657 -13170.2 GPRESSURE: 701500 665.781 -49.9633 -67.7068 -12.4759 521.291 154.953 13.807 91.3663 -1067.23 PRESSAVG: 701500 548.904 -191.131 -23.7843 -191.131 755.862 143.473 -17.6768 138.403 -1290.76 GPRESSAVG: 701500 552.949 -187.079 -19.4846 -185.97 764.29 143.947 -16.9249 135.031 -1292.92 ENERGY: 701500 6439.2087 12235.1920 4987.2528 243.0000 -113278.1873 1112.5716 4.4294 0.0000 35251.8956 -53004.6370 308.8552 -88256.5327 -52821.1346 309.5798 -11910.3332 39.9479 455943.0321 4.6684 8.1056 SMD 701600 -7.48794 -12.2814 0.204287 0 0 -640.001 PRESSURE: 701600 -12349.3 -193.102 -229.527 -193.102 -10959.5 -376.842 -235.5 -382.53 -13857.6 GPRESSURE: 701600 275.919 -113.334 -347.117 -186.26 762.327 -313.334 -201.278 -282.497 -1492.98 PRESSAVG: 701600 488.714 -156.508 -9.88904 -156.508 763.386 22.8071 -10.3926 13.2006 -1225.45 GPRESSAVG: 701600 487.064 -147.684 -9.49274 -171.423 757.68 24.5646 -11.5055 18.6051 -1216.47 ENERGY: 701600 6343.1912 12222.6578 5039.9741 246.9984 -113000.2690 952.5322 4.1139 0.0000 35185.5788 -53005.2226 308.2742 -88190.8015 -52809.1037 308.3638 -12388.7941 -151.5779 456349.7692 8.8840 9.4232 SMD 701700 -7.56732 -11.853 0.0936137 0 0 -601.901 PRESSURE: 701700 -11325.8 -205.006 -263.02 -205.006 -11626.6 -129.782 -267.624 -136.079 -13979.6 GPRESSURE: 701700 877.778 -240.946 -292.209 -196.163 721.767 -181.926 -140.901 -203.935 -1599.83 PRESSAVG: 701700 602.944 -122.462 -95.2519 -122.462 702.728 -1.56151 -102.74 -4.29048 -1256.39 GPRESSAVG: 701700 600.339 -143.574 -94.0209 -112.814 708.461 -7.10731 -110.153 -16.6561 -1260.56 ENERGY: 701700 6366.3341 12292.9282 5017.4270 243.2492 -113412.4253 1120.9844 2.2115 0.0000 35357.5801 -53011.7108 309.7811 -88369.2909 -52820.6414 309.1613 -12310.6871 -0.0931 455481.9140 16.4267 16.0815 SMD 701800 -7.76856 -12.0299 -0.129038 0 0 -524.901 PRESSURE: 701800 -11375.5 -122.802 187.108 -122.802 -11689.6 -9.24691 191.859 -13.8793 -13723.9 GPRESSURE: 701800 545.504 -87.4532 149.328 -134.289 551.108 -35.6238 278.685 -118.297 -1772.96 PRESSAVG: 701800 622.971 -189.651 131.803 -189.651 714.389 20.3077 134.132 15.0705 -1234.31 GPRESSAVG: 701800 618.536 -172.489 128.149 -202.446 711.603 12.6966 139.801 21.4177 -1237.62 ENERGY: 701800 6311.9995 12231.8795 5072.7618 256.5049 -113169.2069 980.3300 2.5371 0.0000 35289.9003 -53023.2939 309.1882 -88313.1942 -52828.5128 309.7573 -12263.0119 -225.4476 456858.3647 34.3508 30.8393 SMD 701900 -7.82906 -12.0318 0.0279906 0 0 -579.799 PRESSURE: 701900 -11123.6 -444.49 1.7383 -444.49 -11163.2 171.617 16.25 160.032 -13243.5 GPRESSURE: 701900 1007.5 -148.96 -168.895 -341.167 900.724 -70.7803 -144.189 132.059 -965.655 PRESSAVG: 701900 638.725 -162.859 -109.056 -162.859 749.42 101.541 -99.0364 92.3204 -1357.26 GPRESSAVG: 701900 640.376 -172.248 -110.52 -155.84 749.501 111.548 -101.403 99.5077 -1359.58 ENERGY: 701900 6376.4478 12196.4616 5026.0559 254.9365 -113625.1016 1423.6390 3.4357 0.0000 35344.9663 -52999.1589 309.6706 -88344.1252 -52807.3532 309.2799 -11843.4389 314.1899 455952.6976 10.2938 10.0992 SMD 702000 -7.9144 -12.0023 -0.503083 0 0 -395.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 702000 -11640.8 -641.672 135.907 -641.672 -11664.9 -20.1853 146.826 -27.5115 -13537.9 GPRESSURE: 702000 507.57 -510.911 -8.43828 -496.837 391.921 -229.156 172.232 -186.533 -1545.32 PRESSAVG: 702000 633.506 -194.145 -16.2603 -194.145 643.596 26.7081 -1.68367 17.0299 -1347.37 GPRESSAVG: 702000 640.313 -179.755 -16.0591 -190.238 642.863 16.0161 -6.68153 18.3673 -1341.45 TIMING: 702000 CPU: 16020.6, 0.0229032/step Wall: 16020.6, 0.0229032/step, 33.7059 hours remaining, 176.097656 MB of memory 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 6465.4202 12247.3245 5063.9789 250.3571 -113220.2853 1001.0178 2.3557 0.0000 35212.7026 -52977.1284 308.5118 -88189.8310 -52795.2921 309.0825 -12281.1965 -215.2760 456314.9227 -23.4239 -19.4243 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 -8.42548 -11.3646 -0.392876 0 0 -434.287 PRESSURE: 702100 -11502.6 -83.6118 -282.691 -83.6118 -11557 83.8115 -276.061 76.91 -13887.4 GPRESSURE: 702100 652.444 -157.475 -128.825 -393.745 815.3 -17.8379 -82.6211 -13.9673 -1571.84 PRESSAVG: 702100 571.956 -194.11 -116.364 -194.11 746.745 -50.4783 -104.965 -58.1929 -1320.4 GPRESSAVG: 702100 566.987 -206.809 -115.153 -194.161 748.887 -44.9209 -98.0146 -61.2433 -1321.38 ENERGY: 702100 6416.7720 12224.6029 5046.3898 241.0583 -113124.4641 1039.8960 3.4200 0.0000 35118.8493 -53033.4758 307.6895 -88152.3251 -52848.2223 309.4343 -12315.6281 -34.6972 456238.4938 -0.5669 -1.8361 SMD 702200 -8.53819 -11.3045 -0.855949 0 0 -273.765 PRESSURE: 702200 -11898.7 -258.979 -134.736 -258.979 -11924.4 -122.625 -127.983 -129.05 -13935.6 GPRESSURE: 702200 306.292 -233.833 -113.414 -164.941 470.235 -155.415 19.3285 34.1096 -1731.56 PRESSAVG: 702200 628.037 -154.605 -155.617 -154.605 717.405 124.573 -147.286 118.647 -1374.53 GPRESSAVG: 702200 632.699 -153.453 -148.859 -161.633 718.913 128.573 -145.691 113.012 -1377.31 ENERGY: 702200 6373.2645 12244.3366 5084.6222 256.0001 -113263.3503 1126.7041 2.7284 0.0000 35107.1120 -53068.5824 307.5867 -88175.6944 -52879.9212 308.3945 -12586.2510 -318.3446 456209.1932 -9.6956 -8.5666 SMD 702300 -8.44817 -11.2596 -0.662611 0 0 -341.277 PRESSURE: 702300 -11431.6 -166.032 -103.631 -166.032 -11490.1 261.143 -104.29 252.989 -13697.4 GPRESSURE: 702300 575.846 -141.118 -102.128 -130.907 834.806 161.601 -198.06 91.9003 -1309.26 PRESSAVG: 702300 715.989 -190.635 -175.112 -190.635 508.936 73.6913 -173.176 66.944 -1293.94 GPRESSAVG: 702300 707.06 -188.224 -178.899 -183.04 511.505 68.9232 -172.23 78.6295 -1285.15 ENERGY: 702300 6394.7596 12311.5809 5069.5056 247.3816 -113377.1435 1167.3891 1.7131 0.0000 35191.3128 -52993.5008 308.3244 -88184.8136 -52807.0399 309.2089 -12206.3477 33.7957 455983.5789 -23.0065 -22.1967 SMD 702400 -8.53828 -11.0304 -0.522148 0 0 -390.42 PRESSURE: 702400 -11952.3 -175.459 -95.429 -175.459 -11517.8 99.9521 -88.1984 90.7245 -13190.6 GPRESSURE: 702400 488.658 -36.7888 -93.088 -63.6388 352.519 33.4308 -189.52 91.3006 -884.856 PRESSAVG: 702400 547.599 -158.761 -154.878 -158.761 668.118 112.871 -151.273 103.334 -1231.9 GPRESSAVG: 702400 548.757 -155.831 -154.349 -161.029 663.471 119.575 -154.153 93.0702 -1247.69 ENERGY: 702400 6432.2503 12237.4778 5027.5521 244.1666 -113115.2973 1050.5737 2.4963 0.0000 35061.7759 -53059.0044 307.1895 -88120.7804 -52875.8857 308.4563 -12220.2572 -14.5596 457177.4108 -5.3954 -11.8211 SMD 702500 -8.13009 -11.0829 -0.314592 0 0 -462.872 PRESSURE: 702500 -11506.8 -95.0489 143.201 -95.0489 -11020.5 373.988 143.336 368.971 -13522.9 GPRESSURE: 702500 739.614 -10.7291 99.542 -90.9816 879.577 293.038 -88.2876 167.624 -1184.09 PRESSAVG: 702500 561.471 -149.01 -163.908 -149.01 666.101 57.0598 -160.828 50.1949 -1266.02 GPRESSAVG: 702500 568.44 -154.619 -166.745 -149.444 667.575 56.3736 -161.476 48.933 -1263.35 ENERGY: 702500 6375.4475 12240.3166 4988.4163 256.0290 -113422.7192 1220.2107 1.8313 0.0000 35312.7555 -53027.7123 309.3884 -88340.4678 -52840.7519 308.3541 -12016.7719 145.0332 455890.7334 -12.8167 -9.1107 SMD 702600 -7.61419 -11.6264 -0.0274514 0 0 -562.97 PRESSURE: 702600 -11241.8 -363.784 -559.164 -363.784 -11049.4 14.5684 -552.268 19.0569 -13309 GPRESSURE: 702600 568.785 -328.432 -280.818 -208.864 623.563 14.018 -302.268 -128.791 -1258.47 PRESSAVG: 702600 570.117 -77.9021 -135.607 -77.9021 784.982 37.9667 -131.957 38.3789 -1289.35 GPRESSAVG: 702600 565.606 -76.2278 -128.136 -87.0069 785.283 44.4483 -134.227 43.9418 -1282.93 ENERGY: 702600 6349.2370 12285.8454 5053.2334 245.2984 -113148.7337 974.1560 2.5893 0.0000 35134.4616 -53103.9126 307.8263 -88238.3742 -52917.8635 309.1462 -11866.7520 -22.0408 455874.9051 21.9156 22.6541 SMD 702700 -7.42634 -12.0621 0.00304163 0 0 -573.911 PRESSURE: 702700 -11825.5 9.08088 214.804 9.08088 -11132.3 -140.546 219.925 -141.993 -13739.7 GPRESSURE: 702700 349.645 -64.7022 55.0014 41.0508 553.38 -99.676 154.043 8.99045 -1386.39 PRESSAVG: 702700 594.629 -125.121 -152.05 -125.121 719.413 -83.8841 -146.662 -81.5207 -1306.77 GPRESSAVG: 702700 595.493 -123.369 -155.226 -124.295 727.513 -90.702 -137.371 -82.1701 -1308.94 ENERGY: 702700 6321.5863 12155.0469 5021.5031 256.6534 -113031.3936 1079.1083 1.5781 0.0000 35120.3491 -53075.5683 307.7027 -88195.9175 -52883.7042 308.8279 -12232.5115 -161.1217 456278.6640 2.4232 4.6878 SMD 702800 -7.40377 -11.7434 0.254752 0 0 -661.701 PRESSURE: 702800 -11604.3 -126.333 -38.9172 -126.333 -11625.5 129.888 -33.6398 121.541 -13825.8 GPRESSURE: 702800 592.144 -296.957 151.489 -91.8254 332.773 203.975 16.0034 167.1 -1578.54 PRESSAVG: 702800 689.522 -113.15 -58.3192 -113.15 602.258 53.2219 -54.7197 48.85 -1323.6 GPRESSAVG: 702800 682.592 -112.424 -57.0406 -107.842 607.439 59.4314 -64.4063 43.9561 -1318.52 ENERGY: 702800 6414.2915 12060.4588 5019.9174 256.1781 -112991.2831 1035.0084 2.6799 0.0000 35092.7537 -53109.9954 307.4609 -88202.7491 -52933.3444 307.9417 -12351.8730 -217.8747 456485.1718 -10.6063 -9.4981 SMD 702900 -7.88531 -11.792 -0.15479 0 0 -519.776 PRESSURE: 702900 -11701.5 -49.4891 -304.933 -49.4891 -11549.8 -137.625 -299.925 -144.94 -13664.8 GPRESSURE: 702900 643.81 -187.826 59.8717 -188.342 423.764 -233.531 43.7458 -191.34 -1263.68 PRESSAVG: 702900 561.071 -177.046 -109.648 -177.046 709.062 20.2566 -104.077 15.34 -1222.39 GPRESSAVG: 702900 569.762 -168.379 -108.473 -179.125 701.761 19.4152 -110.748 15.7794 -1227.23 ENERGY: 702900 6489.0646 12080.2450 5055.4099 255.8146 -113162.1789 1129.8914 2.8392 0.0000 35075.2023 -53073.7120 307.3071 -88148.9143 -52892.5001 308.4700 -12305.3693 -65.3702 455990.4079 15.9125 14.7656 SMD 703000 -7.9862 -11.6443 -0.307935 0 0 -466.921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 703000 -12471.2 -6.20984 -421.084 -6.20984 -12140.1 -30.7637 -426.995 -42.3627 -13822.4 GPRESSURE: 703000 172.705 -192.199 -273.572 -39.0302 484.636 3.96043 -336.637 -29.4521 -1591.74 PRESSAVG: 703000 639.524 -27.1187 -124.451 -27.1187 761.118 -15.4365 -120.552 -24.713 -1307.34 GPRESSAVG: 703000 640.74 -36.6087 -130.412 -33.125 753.711 -18.0372 -112.941 -20.5776 -1304.58 TIMING: 703000 CPU: 16043.5, 0.0229057/step Wall: 16043.5, 0.0229057/step, 33.7032 hours remaining, 176.097656 MB of memory 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 6389.7509 12138.5347 5022.2366 261.9334 -113238.9243 1148.7164 3.7015 0.0000 35247.1436 -53026.9072 308.8136 -88274.0508 -52838.3721 309.5707 -12811.2403 -311.4647 456290.2452 31.0993 29.9580 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 -7.89223 -11.5514 -0.300726 0 0 -469.773 PRESSURE: 703100 -11223.4 -214.181 -125.634 -214.181 -11297.5 9.11931 -133.804 -1.71608 -13531.3 GPRESSURE: 703100 909.601 -104.421 49.2028 -199.309 1064.2 -15.986 72.536 -174.43 -1199.21 PRESSAVG: 703100 641.914 -71.3506 -129.767 -71.3506 610.993 -36.9807 -136.966 -47.9397 -1262.46 GPRESSAVG: 703100 639.113 -72.0445 -126.158 -64.0771 611.039 -39.3922 -136.632 -46.1482 -1267.74 ENERGY: 703100 6428.6308 12216.9489 4950.4725 266.4938 -113323.7618 1190.2899 3.5798 0.0000 35202.7699 -53064.5761 308.4248 -88267.3460 -52884.3605 309.5602 -12017.4027 258.1978 455683.1589 -3.1848 -5.8636 SMD 703200 -7.90625 -11.4326 -0.139355 0 0 -526.18 PRESSURE: 703200 -11595.6 386.445 67.5588 386.445 -11987.2 -25.1981 64.8274 -38.7049 -13347.1 GPRESSURE: 703200 566.813 122.016 114.25 167.691 251.955 -113.208 248.102 68.3189 -979.327 PRESSAVG: 703200 676.377 -27.6101 -101.253 -27.6101 492.567 -2.39586 -108.117 -15.9656 -1157.58 GPRESSAVG: 703200 670.861 -25.7364 -103.314 -26.2295 488.715 2.53949 -109.492 -17.7312 -1151.71 ENERGY: 703200 6359.9941 12234.2050 4960.9651 238.7288 -113223.0421 1098.1754 6.5408 0.0000 35165.5070 -53158.9259 308.0983 -88324.4329 -52974.5327 308.5844 -12309.9461 -53.5197 455388.0193 3.7868 2.6217 SMD 703300 -7.52297 -11.4597 0.0751022 0 0 -601.029 PRESSURE: 703300 -11340.2 137.372 110.615 137.372 -11652.8 -575.184 112.681 -585.224 -13309.2 GPRESSURE: 703300 840.086 79.1894 47.4655 -3.6298 595.894 -315.098 53.8925 -362.333 -998.852 PRESSAVG: 703300 652.804 -48.2694 -27.243 -48.2694 521.358 -177.82 -27.3148 -187.875 -1265.47 GPRESSAVG: 703300 662.864 -58.2546 -16.1429 -46.9727 515.334 -166.8 -25.0196 -193.62 -1269.85 ENERGY: 703300 6332.2881 12208.7687 5027.5373 264.4038 -113568.8504 1323.1773 4.2511 0.0000 35212.5314 -53195.8927 308.5103 -88408.4242 -53009.6003 308.7307 -12100.7070 145.7091 455188.6456 -30.4345 -30.5520 SMD 703400 -7.39687 -11.7604 0.156537 0 0 -629.666 PRESSURE: 703400 -11491.5 -372.852 -157.892 -372.852 -11852.6 -26.5524 -150.057 -37.5253 -13647.7 GPRESSURE: 703400 576.851 -121.503 -38.7916 -55.9534 697.431 78.4315 -242.663 9.34041 -1412.75 PRESSAVG: 703400 721.478 -99.8812 -108.6 -99.8812 525.343 -47.9437 -101.752 -59.5837 -1151.52 GPRESSAVG: 703400 713.4 -99.4307 -112.296 -95.3538 534.509 -61.5792 -100.8 -59.6229 -1148.32 ENERGY: 703400 6393.6488 12219.3504 5000.8670 263.7455 -113445.0636 1171.7386 7.4860 0.0000 35253.6024 -53134.6250 308.8701 -88388.2273 -52953.9507 309.3100 -12330.6088 -46.1549 456105.3656 31.7656 33.1956 SMD 703500 -7.79058 -11.6684 0.218724 0 0 -651.617 PRESSURE: 703500 -11396.6 -239.712 -302.048 -239.712 -11504.8 -815.049 -292.182 -831.33 -13983.3 GPRESSURE: 703500 587.368 -98.0273 -239.935 -69.1052 575.368 -362.397 -95.8352 -419.706 -1426.92 PRESSAVG: 703500 775.774 -111.808 -82.1685 -111.808 617.112 -179.434 -74.1003 -194.375 -1356.54 GPRESSAVG: 703500 777.833 -109.078 -90.6615 -119.343 617.362 -171.089 -69.561 -183.214 -1351.58 ENERGY: 703500 6388.7921 12359.2326 5003.3801 245.8293 -113379.0486 1178.4284 5.1598 0.0000 35110.2673 -53087.9591 307.6143 -88198.2264 -52900.8868 309.4563 -12294.9195 -88.0603 455557.9817 12.1151 14.5378 SMD 703600 -7.63177 -11.482 0.213872 0 0 -650.279 PRESSURE: 703600 -11459.3 26.0117 -120.183 26.0117 -11718.2 -705.872 -116.675 -728.082 -13650.2 GPRESSURE: 703600 682.792 52.6141 -42.9599 109.692 446.1 -611.594 -115.459 -499.302 -1194.1 PRESSAVG: 703600 714.899 -41.6188 -89.8449 -41.6188 599.535 -283.776 -80.5312 -304.833 -1318.83 GPRESSAVG: 703600 716.52 -36.6709 -83.9461 -44.9249 602.375 -287.812 -84.3658 -311.709 -1327.06 ENERGY: 703600 6355.4195 12206.6347 4984.2820 262.1863 -113279.2269 1068.2833 4.1211 0.0000 35277.8171 -53120.4829 309.0823 -88398.3000 -52929.5819 308.9355 -12275.9058 -21.7373 456443.9630 -1.4652 -2.7209 SMD 703700 -7.72004 -12.0863 0.0886964 0 0 -607.141 PRESSURE: 703700 -11443.6 -336.46 -239.532 -336.46 -11264.7 -100.206 -240.99 -127.451 -14093.1 GPRESSURE: 703700 382.846 -296.192 -209.108 -199.712 675.485 -241.339 -87.6074 -287.596 -1669.42 PRESSAVG: 703700 588.984 -31.376 -114.602 -31.376 642.348 -60.4005 -115.468 -83.9896 -1228.07 GPRESSAVG: 703700 590.114 -36.3368 -118.783 -26.9471 633.749 -62.5666 -126.625 -87.1911 -1230.6 ENERGY: 703700 6439.0154 12372.8274 5091.8592 239.3272 -113377.9458 1063.8499 4.3954 0.0000 35126.3800 -53040.2912 307.7555 -88166.6712 -52858.2613 308.8377 -12267.1229 -203.6953 457154.3151 1.0860 -2.2468 SMD 703800 -8.00811 -11.729 0.191003 0 0 -643.029 PRESSURE: 703800 -11404.8 27.206 60.1545 27.206 -10742.2 151.678 61.7588 133.15 -13810.8 GPRESSURE: 703800 433.637 13.6846 -39.5014 38.4847 1192.26 -104.943 -75.0557 -161.241 -1444.43 PRESSAVG: 703800 574.959 -189.428 -96.6984 -189.428 707.099 -32.5923 -98.6459 -55.8391 -1339.35 GPRESSAVG: 703800 574.267 -196.537 -99.8681 -185.163 698.453 -32.3314 -93.4249 -53.9618 -1326.57 ENERGY: 703800 6394.1927 12254.6316 5098.0124 250.5866 -113320.7818 1025.6059 3.3917 0.0000 35189.1922 -53105.1687 308.3058 -88294.3609 -52924.3300 308.7572 -11985.9459 60.4875 456225.9417 -19.0976 -17.9498 SMD 703900 -7.96097 -11.6621 -0.237708 0 0 -494.444 PRESSURE: 703900 -11325.6 -493.887 164.34 -493.887 -11368 120.596 163.227 115.223 -13911 GPRESSURE: 703900 761.845 -181.388 -173.279 -392.273 946.451 195.645 79.4693 0.778809 -1705.85 PRESSAVG: 703900 628.908 -41.5958 -38.0031 -41.5958 577.216 -48.7007 -37.5385 -60.9728 -1231.29 GPRESSAVG: 703900 629.401 -31.2683 -34.22 -46.2066 589.001 -49.4788 -37.9007 -67.8313 -1239.96 ENERGY: 703900 6359.0295 12258.9134 5063.2739 255.9652 -113460.6582 1165.0164 1.9272 0.0000 35333.0202 -53023.5124 309.5659 -88356.5327 -52834.6752 308.9664 -12201.5520 0.8153 455327.3120 -8.3884 -7.1856 SMD 704000 -8.41146 -11.3476 -0.500715 0 0 -403.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 704000 -11397.7 -261.746 -224.082 -261.746 -11296.9 -385.313 -226.458 -395.193 -13358 GPRESSURE: 704000 692.332 2.15827 -300.134 -189.59 997.65 -120.134 -215.539 11.0491 -1130.03 PRESSAVG: 704000 632.247 -127.624 -12.8575 -127.624 629.771 -95.0949 -16.1118 -103.858 -1285.42 GPRESSAVG: 704000 638.194 -120.466 -8.53993 -125.86 632.675 -90.5866 -17.8625 -97.8931 -1287.09 TIMING: 704000 CPU: 16066.3, 0.0228309/step Wall: 16066.3, 0.0228309/step, 33.5868 hours remaining, 176.097656 MB of memory 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 6344.9473 12379.0857 5013.3060 254.4842 -113499.8710 1202.3928 2.7774 0.0000 35175.1514 -53127.7262 308.1828 -88302.8777 -52948.9559 309.3973 -12017.5204 186.6520 455741.4472 -7.8005 -5.4083 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 -8.22248 -10.8011 -0.482523 0 0 -410.092 PRESSURE: 704100 -11998 -346.228 195.277 -346.228 -12127.7 -406.324 192.808 -416.622 -13791.6 GPRESSURE: 704100 338.594 -195.394 124.29 -139.618 132.583 -170.187 56.9433 -65.0814 -1606.25 PRESSAVG: 704100 662.949 -129.845 -27.5278 -129.845 663.618 -171.958 -29.7173 -179.725 -1287.26 GPRESSAVG: 704100 651.095 -130.433 -31.4886 -131.776 667.97 -172.424 -24.477 -167.632 -1285.17 ENERGY: 704100 6360.7282 12181.7448 5058.9406 237.7774 -113393.6910 1076.4210 2.2186 0.0000 35390.4716 -53085.3889 310.0693 -88475.8605 -52890.0224 309.3385 -12639.0802 -378.3594 456382.3085 13.1027 11.2968 SMD 704200 -8.4999 -11.056 -0.338736 0 0 -460.39 PRESSURE: 704200 -11619.5 -382.932 324.4 -382.932 -11452.8 249.216 315.426 242.863 -13501.6 GPRESSURE: 704200 676.138 -57.4531 7.1063 -236.571 642.081 266.924 129.249 -42.0867 -1301.54 PRESSAVG: 704200 703.109 -136.623 91.0924 -136.623 599.507 -13.9427 85.7607 -20.2982 -1327.47 GPRESSAVG: 704200 706.681 -130.377 79.8613 -144.582 596.076 -19.5807 84.4059 -35.4592 -1331.09 ENERGY: 704200 6445.7957 12302.4720 5063.5597 235.7639 -113865.8974 1620.7500 2.1810 0.0000 35180.8857 -53014.4894 308.2330 -88195.3751 -52833.3771 309.2849 -12191.2980 5.5592 456720.2996 -8.2862 -9.4447 LDB: ============= START OF LOAD BALANCING ============== 16079.6 LDB: ============== END OF LOAD BALANCING =============== 16079.6 SMD 704300 -8.43095 -11.5783 -0.571501 0 0 -379.876 PRESSURE: 704300 -11598.3 240.884 -31.6279 240.884 -11450 110.824 -34.6023 102.35 -13245.1 GPRESSURE: 704300 479.677 238.769 7.47855 160.573 865.739 71.4982 6.09598 37.3096 -1207.06 PRESSAVG: 704300 553.539 -84.3146 27.9985 -84.3146 688.367 65.3537 18.925 60.7901 -1136.59 GPRESSAVG: 704300 553.986 -89.5269 36.0308 -82.7074 689.924 73.4535 17.7149 54.0315 -1135.62 ENERGY: 704300 6475.8940 12284.2717 5016.7497 267.5830 -113306.7574 1251.3764 3.4651 0.0000 35007.7639 -52999.6537 306.7163 -88007.4176 -52819.9445 309.1452 -12097.7907 46.1176 457287.6509 35.1068 36.0979 LDB: ============= START OF LOAD BALANCING ============== 16081.9 LDB: TIME 16081.9 LOAD: AVG 1.56733 MAX 1.6172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28782 LDB: TIME 16081.9 LOAD: AVG 1.56733 MAX 1.6172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28782 LDB: ============== END OF LOAD BALANCING =============== 16081.9 SMD 704400 -8.49977 -11.34 -0.255158 0 0 -490.119 PRESSURE: 704400 -11020.9 -14.4812 610.663 -14.4812 -11281.7 -112.678 613.199 -128.53 -14027.2 GPRESSURE: 704400 727.631 -71.994 309.775 -28.3457 1002.91 27.8186 416.392 14.5867 -1823.82 PRESSAVG: 704400 623.347 -80.5164 77.9954 -80.5164 685.221 -51.5517 80.5009 -68.7283 -1372.91 GPRESSAVG: 704400 622.247 -93.2491 76.8044 -68.9822 678.205 -57.6243 75.5457 -48.7732 -1376.32 ENERGY: 704400 6392.2161 12394.7274 5013.1889 266.2240 -113436.1452 1199.5491 4.0835 0.0000 35245.4938 -52920.6625 308.7991 -88166.1562 -52735.1680 309.5472 -12109.9277 -31.0948 455462.8726 -21.4463 -25.2887 SMD 704500 -8.06102 -11.3805 0.0638606 0 0 -601.292 PRESSURE: 704500 -11376.7 112.487 350.542 112.487 -11740.9 -138.78 352.351 -157.36 -13339.9 GPRESSURE: 704500 847.261 48.2586 195.485 32.5045 642.636 -10.5872 215.269 -122.399 -1240.36 PRESSAVG: 704500 682.148 -34.4251 114.951 -34.4251 727.128 -21.6861 117.188 -37.8744 -1308.41 GPRESSAVG: 704500 688.271 -19.9954 117.359 -40.2188 734.205 -15.4145 126.205 -52.8213 -1304.5 ENERGY: 704500 6530.5835 12413.8561 5011.5113 252.0183 -113640.8972 1441.2678 3.1280 0.0000 35069.1116 -52919.4206 307.2537 -87988.5321 -52733.7479 309.9373 -12152.5054 83.1776 455459.7702 33.6227 39.3260 SMD 704600 -7.48474 -11.9227 -0.269562 0 0 -485.81 PRESSURE: 704600 -11397.3 -417.423 226.683 -417.423 -11636.3 -218.049 237.065 -232.219 -13062.5 GPRESSURE: 704600 802.661 -311.536 136.608 -411.416 487.78 -325.173 354.898 -51.3342 -1081.63 PRESSAVG: 704600 565.844 -28.8822 84.2153 -28.8822 613.278 -47.0334 92.4829 -64.3176 -1169.01 GPRESSAVG: 704600 563.775 -32.3345 88.2408 -25.9998 610.105 -53.5139 102.057 -60.5389 -1166.9 ENERGY: 704600 6478.5304 12342.6795 5020.9814 253.0350 -113142.8533 1135.8694 2.8177 0.0000 35038.8217 -52870.1183 306.9884 -87908.9400 -52692.4650 309.0505 -12032.0500 69.6027 456296.1493 3.3709 2.3269 SMD 704700 -7.62843 -11.8822 -0.0609966 0 0 -558.612 PRESSURE: 704700 -11632.6 -157.513 233.952 -157.513 -11801.8 -259.306 248.18 -283.906 -13267.5 GPRESSURE: 704700 619.597 -161.984 210.254 -30.8866 414.468 -6.78849 364.3 -90.4976 -1319.65 PRESSAVG: 704700 688.636 -160.998 112.304 -160.998 573.363 -75.9112 123.718 -95.4012 -1247.73 GPRESSAVG: 704700 688.302 -163.012 104.944 -152.055 575.946 -75.4204 121.465 -93.2248 -1246.66 ENERGY: 704700 6429.1761 12290.6785 5056.5703 265.1367 -113369.7865 1137.9793 3.8857 0.0000 35303.4195 -52882.9405 309.3066 -88186.3599 -52693.3343 309.8438 -12233.9965 -95.1942 455766.4915 4.7565 5.8622 SMD 704800 -7.62765 -11.8827 0.514056 0 0 -758.73 PRESSURE: 704800 -11841.8 -304.471 149.608 -304.471 -11783.1 129.516 160.98 110.355 -13194 GPRESSURE: 704800 391.658 -274.515 -111.536 133.907 379.484 72.1047 95.0842 -11.241 -1191.3 PRESSAVG: 704800 704.015 -140.004 51.7303 -140.004 642.345 -4.89665 64.4999 -28.9762 -1297.64 GPRESSAVG: 704800 704.078 -145.023 43.0615 -150.678 646.028 -1.54699 53.6808 -33.9924 -1294.7 ENERGY: 704800 6474.2734 12323.1175 5011.7574 266.3549 -113460.8501 1019.8809 4.1707 0.0000 35444.7801 -52916.5151 310.5451 -88361.2952 -52728.8970 310.1006 -12273.0075 -140.0535 455401.2812 16.2388 18.4687 SMD 704900 -7.45207 -12.4535 0.373585 0 0 -710.279 PRESSURE: 704900 -11375.2 -83.7789 307.037 -83.7789 -11647.3 161.691 317.51 154.121 -13346.4 GPRESSURE: 704900 1019.62 39.2231 324.867 26.7052 830.112 126.663 251.974 44.206 -1154.7 PRESSAVG: 704900 689.187 -93.0431 73.0687 -93.0431 566.815 -54.2672 85.8501 -67.338 -1277.04 GPRESSAVG: 704900 695.189 -94.1627 82.4068 -88.0865 565.503 -67.0751 83.1133 -65.8438 -1283.53 ENERGY: 704900 6499.5688 12163.5995 5106.9813 239.9145 -113501.7745 1236.9173 4.0296 0.0000 35341.7419 -52909.0215 309.6424 -88250.7634 -52721.8338 310.4674 -12122.9419 231.6777 454676.2907 -7.0125 -7.6125 SMD 705000 -8.02341 -11.918 0.190751 0 0 -647.11 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 705000 -11356.4 361.157 -35.8122 361.157 -11597.3 -13.4327 -23.7423 -36.5239 -13785.4 GPRESSURE: 705000 1072.08 2.03249 -47.3558 209.912 833.942 164.57 -12.446 103.503 -1390.43 PRESSAVG: 705000 701.021 -111.335 213.336 -111.335 544.281 28.3091 227.054 13.1099 -1271.25 GPRESSAVG: 705000 701.348 -110.812 214.734 -102.064 541.654 32.0814 235.987 12.3169 -1266.36 TIMING: 705000 CPU: 16089.2, 0.0228444/step Wall: 16089.2, 0.0228444/step, 33.6002 hours remaining, 176.097656 MB of memory 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 6428.2932 12344.5336 5083.2438 258.9105 -113476.2845 1295.8378 4.0863 0.0000 35152.2747 -52909.1047 307.9824 -88061.3794 -52723.9677 309.1349 -12246.3655 171.8644 455129.9445 -8.6495 -7.7866 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 -8.18504 -11.2612 -0.0843246 0 0 -551.898 PRESSURE: 705100 -12186.1 159.9 755.464 159.9 -11890.6 133.671 766.596 99.7393 -13815.6 GPRESSURE: 705100 166.88 19.5151 401.396 79.6599 329.722 26.1678 509.704 140.318 -1823.66 PRESSAVG: 705100 660.163 9.73631 94.7587 9.73631 637.64 107.327 106.207 77.5862 -1272.84 GPRESSAVG: 705100 647.21 10.8276 95.5819 -11.0859 634.454 107.473 100.818 95.9588 -1269.79 ENERGY: 705100 6382.5551 12244.7555 5067.4578 240.1032 -113239.1497 933.9662 4.7800 0.0000 35467.8614 -52897.6705 310.7473 -88365.5319 -52705.3763 310.1010 -12630.7715 -442.3537 455234.5641 8.3218 3.9567 SMD 705200 -8.00846 -11.4481 -0.512745 0 0 -403.414 PRESSURE: 705200 -11716.1 80.728 416.044 80.728 -11269.5 301.781 427.855 270.95 -12976.1 GPRESSURE: 705200 895.207 104.111 323.646 125.726 934.851 164.681 289.095 -83.7642 -898.846 PRESSAVG: 705200 562.306 -52.289 89.2506 -52.289 696.073 -31.9525 98.5015 -65.827 -1195.75 GPRESSAVG: 705200 569.551 -46.6247 83.1578 -55.6278 700.544 -19.2004 96.1427 -80.2961 -1199.51 ENERGY: 705200 6414.7486 12300.7787 5057.8862 241.2363 -113512.2129 1238.7684 5.3983 0.0000 35438.3119 -52815.0844 310.4884 -88253.3963 -52628.5200 310.2605 -11987.2290 310.4039 454387.6322 20.8767 23.5286 SMD 705300 -8.39648 -11.0457 -0.348064 0 0 -460.971 PRESSURE: 705300 -11895.5 141.036 479.392 141.036 -11612.1 62.1565 490.753 37.7255 -13190.5 GPRESSURE: 705300 539.941 -21.7502 483.895 -59.5743 754.504 89.9093 389.615 130.224 -1031.42 PRESSAVG: 705300 457.59 -21.136 81.0847 -21.136 745.031 25.7125 92.5839 -1.63615 -1238.44 GPRESSAVG: 705300 464.529 -30.1628 86.2236 -5.43062 744.914 23.4658 106.815 -6.73853 -1240.76 ENERGY: 705300 6425.9785 12345.6234 5005.7241 265.6442 -113281.1145 1140.0184 6.2117 0.0000 35267.9944 -52823.9198 308.9962 -88091.9142 -52637.0593 309.3967 -12232.7047 87.6738 455214.9560 -11.9404 -10.4380 SMD 705400 -8.30068 -11.0766 -0.356029 0 0 -458.551 PRESSURE: 705400 -11597.4 -65.0285 501.351 -65.0285 -11704.8 15.8898 507.315 -5.09477 -13908.7 GPRESSURE: 705400 602.388 -55.5674 329.712 -264.555 603.343 34.9236 82.3208 119.587 -1619.39 PRESSAVG: 705400 573.657 -50.7579 98.0096 -50.7579 712.271 61.1167 107.739 40.7626 -1304.39 GPRESSAVG: 705400 565.408 -57.9667 96.1847 -42.8321 709.575 54.1438 103.918 48.9612 -1308.06 ENERGY: 705400 6352.2035 12294.4623 5063.7687 243.2687 -113359.0606 1198.0652 6.4008 0.0000 35404.2952 -52796.5962 310.1904 -88200.8914 -52602.6884 309.7659 -12403.6294 -137.8869 454199.6134 -6.1556 -11.0241 SMD 705500 -7.97256 -11.2658 -0.326697 0 0 -469.088 PRESSURE: 705500 -11656 -80.278 387.456 -80.278 -12058.8 -200.216 393.559 -213.422 -14001.8 GPRESSURE: 705500 252.775 -127.511 237.587 -90.5098 256.483 -166.744 71.9525 -97.6253 -1761.07 PRESSAVG: 705500 632.048 -17.4926 243.787 -17.4926 714.86 24.7105 251.944 7.30778 -1334.19 GPRESSAVG: 705500 628.876 -6.62466 235.043 -35.8594 719.174 28.3194 253.417 -2.1611 -1336.45 ENERGY: 705500 6456.8548 12236.3075 5039.3344 253.9294 -112732.1807 756.7519 5.7491 0.0000 35088.4467 -52894.8070 307.4231 -87983.2537 -52703.8969 309.5570 -12572.2285 -417.2719 456575.9826 4.2377 3.8657 SMD 705600 -7.58511 -11.7094 -0.134329 0 0 -536.263 PRESSURE: 705600 -12283 -327.209 -12.6395 -327.209 -11548.4 -95.708 -6.06808 -115.975 -13830 GPRESSURE: 705600 85.8393 -181.187 -30.2071 -160.285 632.384 21.2698 71.461 197.075 -1718.23 PRESSAVG: 705600 615.366 -42.0965 228.335 -42.0965 658.258 25.7337 234.034 10.7888 -1350.57 GPRESSAVG: 705600 615.499 -42.516 246.989 -32.4726 662.748 26.4701 230.935 6.87356 -1339.1 ENERGY: 705600 6467.1082 12270.4693 5068.3113 247.0121 -113345.8797 1038.7628 4.6898 0.0000 35421.8568 -52827.6695 310.3443 -88249.5262 -52639.8625 310.3773 -12553.7853 -333.3343 455529.9718 -25.6471 -20.2844 SMD 705700 -7.42178 -12.1168 -0.0668238 0 0 -560.062 PRESSURE: 705700 -11509.9 -38.8346 361.759 -38.8346 -11237.7 -115.043 364.613 -139.125 -13126.2 GPRESSURE: 705700 1058.7 -176.423 304.369 -164.842 921.799 -12.7669 162.51 179.764 -749.943 PRESSAVG: 705700 525.187 -37.4719 199.05 -37.4719 772.211 89.6056 201.732 70.0007 -1328.46 GPRESSAVG: 705700 531.815 -39.0527 190.392 -34.834 764.255 94.1281 196.33 77.3058 -1338.37 ENERGY: 705700 6385.3848 12205.0488 5031.0887 249.2073 -113372.3710 1258.2663 4.8039 0.0000 35357.1705 -52881.4007 309.7775 -88238.5712 -52689.2341 310.6543 -11957.9112 410.1853 455559.2858 -10.3541 -14.1011 SMD 705800 -7.62606 -12.0338 0.0417872 0 0 -598.14 PRESSURE: 705800 -11463.5 -521.507 182.082 -521.507 -11170 -76.0497 187.115 -104.455 -13287.2 GPRESSURE: 705800 668.727 -474.524 160.112 -624.972 1036.89 -65.2564 171.628 6.86541 -1159.87 PRESSAVG: 705800 614.244 -159.473 103.847 -159.473 749.945 16.2912 105.824 -13.0101 -1260.7 GPRESSAVG: 705800 604.724 -152.625 103.063 -162.813 738.304 19.3813 111.099 -10.3878 -1255.87 ENERGY: 705800 6345.3371 12223.6989 5034.9494 264.3684 -113422.4679 1323.0047 5.7022 0.0000 35282.7157 -52942.6915 309.1252 -88225.4072 -52749.6050 309.5790 -11973.5540 181.9170 455227.7299 34.4946 29.0513 SMD 705900 -7.36914 -12.1434 0.0451415 0 0 -599.653 PRESSURE: 705900 -10931.3 -64.8225 75.0458 -64.8225 -10862.8 8.26197 85.3059 -6.21631 -13336.5 GPRESSURE: 705900 734.754 -219.5 33.6322 -202.152 891.817 -59.9901 10.9926 -96.536 -1278.04 PRESSAVG: 705900 599.228 -123.769 120.985 -123.769 724.789 37.7717 128.238 18.6699 -1289.43 GPRESSAVG: 705900 599.553 -132.859 116.576 -121.415 736.098 30.5252 133.602 14.1814 -1284.5 ENERGY: 705900 6410.8073 12273.3268 5077.3843 236.7560 -113288.7753 1181.3893 4.3927 0.0000 35144.0038 -52960.7150 307.9099 -88104.7189 -52774.9703 309.6977 -11710.1946 116.1778 455281.0160 11.5281 17.0492 SMD 706000 -7.501 -12.3698 0.186537 0 0 -649.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 706000 -11691 -318.599 200.538 -318.599 -11698.9 -263.634 215.876 -276.393 -13228.8 GPRESSURE: 706000 274.953 -48.3633 239.414 -260.693 262.381 -484.672 241.735 -319.96 -1221.66 PRESSAVG: 706000 663.753 -77.4732 160.065 -77.4732 748.18 103.077 173.154 88.6781 -1413.5 GPRESSAVG: 706000 667.233 -74.4322 162.896 -85.2856 748.461 94.5609 164.045 89.8664 -1412.55 TIMING: 706000 CPU: 16112.1, 0.0229451/step Wall: 16112.1, 0.0229451/step, 33.742 hours remaining, 176.097656 MB of memory 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 6373.4046 12335.8360 5037.5750 240.0214 -113481.6151 1231.0036 5.3780 0.0000 35241.2138 -53017.1826 308.7616 -88258.3965 -52833.8818 309.4559 -12206.2104 -228.1082 456545.4481 -0.5209 1.0467 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 -7.41143 -12.5262 0.435282 0 0 -735.881 PRESSURE: 706100 -11237.7 -222.882 532.743 -222.882 -11381.1 48.9586 538.218 37.0658 -13332.5 GPRESSURE: 706100 804.438 -47.5434 355.046 -89.3456 1006.58 -19.6493 315.027 104.799 -835.186 PRESSAVG: 706100 569.237 -161.249 125.435 -161.249 684.791 -35.7756 134.326 -48.1979 -1249.04 GPRESSAVG: 706100 568.518 -158.988 132.332 -147.201 685.458 -33.7629 134.358 -40.2254 -1248.95 ENERGY: 706100 6390.8966 12325.1707 5018.9835 240.9272 -113759.6013 1398.4673 6.2427 0.0000 35444.4946 -52934.4187 310.5426 -88378.9133 -52742.5537 310.2937 -11983.7619 325.2768 454770.6287 1.6632 1.6753 SMD 706200 -7.51137 -12.6488 0.237007 0 0 -667.348 PRESSURE: 706200 -11488.7 -266.724 373.72 -266.724 -11648.8 88.6024 377.261 77.6774 -13287.9 GPRESSURE: 706200 459.897 -135.956 293.305 -279.305 520.121 126.935 100.89 59.3801 -968.006 PRESSAVG: 706200 578.717 -110.541 189.067 -110.541 632.072 99.2138 192.313 91.3881 -1256.59 GPRESSAVG: 706200 584.322 -113.367 186.012 -122.268 631.13 109.002 189.657 86.4009 -1251.37 ENERGY: 706200 6426.9347 12333.2416 5032.6448 247.3495 -113271.2818 979.9098 5.1566 0.0000 35327.9987 -52918.0461 309.5220 -88246.0448 -52727.6769 310.6472 -12141.7606 4.0040 455925.6924 -15.2665 -11.9731 SMD 706300 -6.85239 -12.7567 0.325155 0 0 -698.318 PRESSURE: 706300 -11603.4 -49.6497 242.67 -49.6497 -11216.6 426.02 248.894 401.901 -12875.8 GPRESSURE: 706300 1026.15 -86.3085 211.586 -126.979 853.053 294.021 199.018 210.933 -577.574 PRESSAVG: 706300 523.687 -48.0202 150.549 -48.0202 578.154 65.124 153.915 48.9631 -1123.79 GPRESSAVG: 706300 530.131 -45.9458 145.638 -57.5528 580.496 60.6583 159.813 56.0163 -1130.32 ENERGY: 706300 6348.2531 12248.4138 4996.0580 246.7055 -113120.6267 1055.5713 4.7052 0.0000 35282.6179 -52938.3019 309.1244 -88220.9198 -52755.0239 309.2113 -11898.6253 433.8774 455844.9716 -7.3174 -6.5628 SMD 706400 -7.56077 -12.3548 0.0987292 0 0 -620.006 PRESSURE: 706400 -11948.3 76.629 560.53 76.629 -12173.9 135.946 555.148 122.239 -13434.4 GPRESSURE: 706400 530.846 -37.4561 194.876 -19.7922 144.775 18.0894 371.978 98.8578 -963.135 PRESSAVG: 706400 608.592 -20.2835 151.991 -20.2835 560.53 34.6812 153.761 16.92 -1237.47 GPRESSAVG: 706400 605.818 -14.5455 153.293 -5.63432 557.226 35.6951 153.282 3.02356 -1243.35 ENERGY: 706400 6488.4861 12247.2009 5014.0036 247.5227 -113082.9150 1028.1736 4.5313 0.0000 35156.4760 -52896.5208 308.0192 -88052.9968 -52710.7060 309.0551 -12518.8546 -95.8380 454540.0492 -22.7815 -26.7685 SMD 706500 -7.74182 -12.0538 -0.00764536 0 0 -583.399 PRESSURE: 706500 -12290.2 194.822 178.149 194.822 -11730.6 -214.394 175.95 -227.599 -13244.6 GPRESSURE: 706500 215.987 25.4249 -6.28505 118.473 309.5 -111.023 115.798 -105.243 -1061.95 PRESSAVG: 706500 561.86 42.4641 189.372 42.4641 564.71 69.352 183.617 52.7032 -1128.08 GPRESSAVG: 706500 549.542 29.2427 190.281 37.76 568.317 67.4119 185.842 64.2316 -1127.66 ENERGY: 706500 6449.4757 12244.5823 5073.8319 237.5199 -113280.3677 976.1486 5.3443 0.0000 35399.7141 -52893.7509 310.1503 -88293.4650 -52705.9956 309.4120 -12421.7959 -178.8208 454802.0521 -0.5016 -3.2672 SMD 706600 -7.80133 -11.8022 0.119702 0 0 -627.987 PRESSURE: 706600 -11230.6 329.813 34.3795 329.813 -11823.7 272.24 29.1688 258.663 -13865.1 GPRESSURE: 706600 981.217 262.665 108.232 4.64643 602.504 143.003 87.0688 48.8229 -1428.66 PRESSAVG: 706600 611.359 9.17488 5.91157 9.17488 618.495 -38.4433 1.36691 -53.9335 -1214.65 GPRESSAVG: 706600 615.047 17.5982 15.7079 6.14282 608.222 -46.001 0.171398 -57.8896 -1205.03 ENERGY: 706600 6466.3640 12263.0411 5055.0942 256.8988 -113343.3226 1028.1205 3.7054 0.0000 35366.5287 -52903.5699 309.8595 -88270.0986 -52717.0315 310.1320 -12306.4678 51.6888 455905.8915 5.0693 6.0802 SMD 706700 -8.06332 -11.6119 0.118386 0 0 -627.877 PRESSURE: 706700 -12070.5 98.3652 -83.4065 98.3652 -11687.1 -129.642 -80.8816 -143.724 -13562 GPRESSURE: 706700 124.319 109.988 15.3072 29.1727 859.482 -179.48 -83.0573 -165.114 -1486.52 PRESSAVG: 706700 676.228 -2.94295 113.183 -2.94295 610.473 83.0372 111.974 74.2738 -1293.8 GPRESSAVG: 706700 671.825 0.265187 104.379 -1.20463 620.846 82.1179 104.066 73.2132 -1300.76 ENERGY: 706700 6454.8559 12310.7227 5017.1375 250.9310 -113308.8050 962.5383 6.0110 0.0000 35417.3661 -52889.2426 310.3049 -88306.6087 -52707.3035 310.2286 -12439.8759 -167.5739 455505.9826 -2.3680 -2.6976 SMD 706800 -7.94627 -11.8604 -0.143064 0 0 -537.398 PRESSURE: 706800 -11060.7 16.031 47.2552 16.031 -11427.2 574.216 51.336 555.63 -13174.1 GPRESSURE: 706800 596.087 -139.213 -4.39944 -18.29 644.503 512.351 18.2805 477.67 -1117.44 PRESSAVG: 706800 705.989 -60.0745 71.3843 -60.0745 551.102 49.6677 74.4966 32.1138 -1157.1 GPRESSAVG: 706800 707.807 -69.5011 74.8373 -52.7357 539.863 54.1607 86.4903 35.3504 -1158.18 ENERGY: 706800 6390.5912 12288.3707 4988.0653 240.7037 -113142.9794 1018.2690 6.2146 0.0000 35282.9893 -52927.7756 309.1276 -88210.7649 -52740.1008 310.1783 -11887.3146 41.0506 456546.7213 33.3304 29.8292 SMD 706900 -7.80984 -11.5111 -0.176095 0 0 -526.27 PRESSURE: 706900 -11632 -101.229 532.214 -101.229 -11856.5 -122.123 544.048 -129.497 -13415.4 GPRESSURE: 706900 393.881 -41.2289 350.406 -90.3628 325.48 -91.3252 262.276 100.54 -1314.06 PRESSAVG: 706900 728.477 13.384 118.18 13.384 559.499 13.8616 125.279 4.76796 -1259.47 GPRESSAVG: 706900 732.486 13.9331 115.042 6.82213 572.07 12.2052 127.676 10.738 -1257.18 ENERGY: 706900 6387.1193 12489.7034 4998.6120 250.2632 -113452.7145 1043.3429 4.4932 0.0000 35261.8794 -53017.3012 308.9427 -88279.1806 -52825.5605 309.7721 -12301.2983 -198.2318 456170.4598 9.5008 15.7904 SMD 707000 -7.77599 -11.5586 -0.0375046 0 0 -574.763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 707000 -11448.5 195.436 1.46268 195.436 -11450.1 328.759 12.7989 320.585 -12646 GPRESSURE: 707000 584.682 138.726 -141.928 64.0594 737.048 186.955 -192.72 -69.5902 -449.941 PRESSAVG: 707000 678.311 -37.4754 147.231 -37.4754 483.299 77.931 158.638 69.6372 -1220.32 GPRESSAVG: 707000 684.835 -27.2397 154.353 -39.6146 475.038 86.8218 139.985 62.6753 -1219.64 TIMING: 707000 CPU: 16134.9, 0.0228206/step Wall: 16134.9, 0.0228206/step, 33.5526 hours remaining, 176.097656 MB of memory 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 6426.8058 12231.6150 5000.0479 243.0350 -113449.5845 1206.6613 4.1953 0.0000 35308.6006 -53028.6235 309.3520 -88337.2241 -52840.5707 310.0411 -11848.2024 290.5967 455985.9551 -19.5693 -19.9236 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 -7.62242 -11.7089 -0.143861 0 0 -538.163 PRESSURE: 707100 -11666 -229.601 146.194 -229.601 -11684.3 538.49 165.314 527.721 -13354.6 GPRESSURE: 707100 305.001 -79.4632 96.5964 -131.451 281.907 118.866 159.845 139.072 -1559.55 PRESSAVG: 707100 626.69 -32.5073 44.8992 -32.5073 573.621 84.8018 59.38 74.7234 -1153.47 GPRESSAVG: 707100 616.51 -44.4623 42.7572 -13.5108 583.62 71.6126 77.1418 72.4912 -1154.9 ENERGY: 707100 6467.6241 12271.2691 4977.8274 246.6299 -113145.8763 1069.9003 4.6330 0.0000 35058.3809 -53049.6117 307.1597 -88107.9926 -52865.5758 308.5580 -12234.9614 -324.2143 457076.2037 15.6146 15.0759 SMD 707200 -7.78759 -11.8256 -0.187561 0 0 -523.329 PRESSURE: 707200 -11568.5 -72.2571 -218.35 -72.2571 -11776.1 -44.0011 -204.604 -62.6585 -13600.5 GPRESSURE: 707200 494.001 50.8313 -262.392 -102.666 543.5 -49.8517 -507.724 43.1189 -1494.65 PRESSAVG: 707200 589.672 -59.361 -31.5973 -59.361 626.403 44.1406 -15.9345 32.5715 -1248.09 GPRESSAVG: 707200 597.224 -50.9058 -29.639 -76.2664 635.076 44.6139 -23.8918 30.7934 -1249.35 ENERGY: 707200 6396.1770 12202.4569 4978.0032 258.0875 -113425.3872 1153.0558 6.1640 0.0000 35346.0962 -53085.3466 309.6805 -88431.4428 -52888.5794 308.5701 -12315.0521 -152.3827 456920.3291 -10.6716 -5.6843 SMD 707300 -7.30935 -12.0331 -0.0973877 0 0 -555.003 PRESSURE: 707300 -10993.2 -46.5708 136.552 -46.5708 -11897 13.8113 140.442 -8.92068 -13382.8 GPRESSURE: 707300 1236.91 -79.301 57.7268 -95.3878 1000.84 110.984 38.1033 -64.2327 -1104.32 PRESSAVG: 707300 686.544 -88.4585 -18.2979 -88.4585 591.08 -8.17535 -8.88096 -30.4677 -1263.45 GPRESSAVG: 707300 689.049 -104.393 -27.4477 -81.3973 579.525 -4.82679 0.815949 -37.7994 -1261.6 ENERGY: 707300 6449.9183 12375.9211 5052.0144 261.3457 -113765.6694 1467.8753 6.2704 0.0000 35036.7226 -53115.6017 306.9700 -88152.3243 -52931.1607 309.1055 -12090.9969 377.8075 455253.9882 4.7258 2.3232 SMD 707400 -7.44926 -12.0761 -0.233947 0 0 -507.91 PRESSURE: 707400 -12140.4 77.9554 342.1 77.9554 -12445.1 -218.463 354.696 -233.145 -14249.4 GPRESSURE: 707400 278.692 116.464 371.132 -49.9494 210.647 -279.623 150.938 -239.83 -1800.47 PRESSAVG: 707400 631.232 -71.023 41.4863 -71.023 591.778 -56.1444 48.7478 -74.4237 -1345.09 GPRESSAVG: 707400 626.075 -60.6804 55.8601 -86.0267 589.848 -50.8666 38.8157 -62.3582 -1347.05 ENERGY: 707400 6556.1024 12246.7046 4990.7164 235.8682 -113434.6578 1051.1196 4.5705 0.0000 35256.8858 -53092.6905 308.8989 -88349.5763 -52909.4415 309.5990 -12944.9701 -437.0450 455628.0587 -40.6928 -43.7103 SMD 707500 -7.23089 -11.7482 0.0943454 0 0 -622.304 PRESSURE: 707500 -11963.8 -274.456 108.241 -274.456 -11647.2 69.4002 114.736 56.3958 -13687.9 GPRESSURE: 707500 353.332 -71.9156 41.4873 -161.654 701.565 138.641 -58.5963 -61.3655 -1479.72 PRESSAVG: 707500 601.871 -73.0254 64.4795 -73.0254 729.825 -184.27 74.2649 -199.5 -1297.39 GPRESSAVG: 707500 600.428 -65.2041 52.3072 -63.4905 725.368 -191.854 68.9317 -205.183 -1292.82 ENERGY: 707500 6362.2167 12338.1100 5063.6857 245.0162 -113697.8067 1233.4097 3.2090 0.0000 35278.0464 -53174.1130 309.0843 -88452.1594 -52979.1546 309.2371 -12432.9748 -141.6064 456127.2585 11.4362 10.9932 SMD 707600 -7.3723 -11.9678 0.0805879 0 0 -617.873 PRESSURE: 707600 -11435.6 326.931 -105 326.931 -11618.1 40.5909 -102.236 17.8294 -13597.8 GPRESSURE: 707600 690.385 71.5852 -48.8885 387.499 718.827 143.742 -260.54 113.457 -1344.13 PRESSAVG: 707600 599.782 -86.516 -35.2571 -86.516 641.22 -5.0312 -30.394 -21.9793 -1251.03 GPRESSAVG: 707600 597.658 -90.8862 -28.2907 -84.5963 637.853 1.66479 -23.0456 -29.48 -1249.12 ENERGY: 707600 6418.7489 12206.5265 4975.9120 252.8067 -113487.0159 1170.4184 4.0006 0.0000 35249.4260 -53209.1768 308.8335 -88458.6028 -53023.5456 308.3429 -12217.1732 21.6932 454612.0659 -3.3423 -4.5352 SMD 707700 -7.01386 -12.1416 0.35922 0 0 -715.015 PRESSURE: 707700 -11075.6 49.0335 158.408 49.0335 -11463.1 249.582 170.593 229.211 -13659.3 GPRESSURE: 707700 1133.87 57.6704 114.883 4.06632 712.713 1.85013 88.4592 71.8196 -1332.24 PRESSAVG: 707700 703.522 9.13898 -19.1544 9.13898 711.966 -88.5443 -12.4682 -110.173 -1363.58 GPRESSAVG: 707700 706.337 15.2426 -19.1273 10.3955 715.679 -92.7535 -15.2722 -104.853 -1370.43 ENERGY: 707700 6408.0810 12260.8595 5013.2669 234.8313 -113460.7700 1243.7749 5.3782 0.0000 35080.3228 -53214.2553 307.3520 -88294.5781 -53028.8675 308.9745 -12066.0182 171.4492 454298.7924 17.3038 17.1966 SMD 707800 -6.92878 -12.2819 0.494775 0 0 -762.454 PRESSURE: 707800 -11827.2 -125.81 191.098 -125.81 -11518.4 -135.178 204.601 -148.914 -13016.1 GPRESSURE: 707800 696.083 -209.731 44.1123 -123.998 808.441 -246.882 100.674 95.9677 -969.08 PRESSAVG: 707800 611.957 -63.3332 22.8086 -63.3332 719.481 -4.98686 37.8521 -22.3851 -1324.03 GPRESSAVG: 707800 614.709 -61.4508 12.7122 -67.6547 720.764 -0.788294 35.8467 -10.9709 -1321.09 ENERGY: 707800 6500.5798 12255.7492 4971.2585 233.8701 -113370.3703 1097.9433 4.4228 0.0000 35259.1748 -53047.3718 308.9190 -88306.5467 -52863.1787 309.4671 -12120.5526 178.4815 454384.7385 2.4706 4.7952 SMD 707900 -6.71727 -12.4861 0.475101 0 0 -755.967 PRESSURE: 707900 -12154.9 -309.11 333.262 -309.11 -11682.7 -36.6702 347.558 -54.1811 -13561.5 GPRESSURE: 707900 158.19 -382.826 237.791 -325.706 492.16 162.626 271.516 -68.9646 -1503.14 PRESSAVG: 707900 564.823 -70.661 89.4021 -70.661 786.712 39.0592 101.154 23.0348 -1274.4 GPRESSAVG: 707900 570.175 -82.7011 92.1954 -69.3514 787.886 42.6503 100.361 14.1803 -1277.5 ENERGY: 707900 6383.3271 12218.2368 5009.0932 253.8836 -113283.2864 873.4450 3.9318 0.0000 35510.4078 -53030.9611 311.1201 -88541.3689 -52838.4047 308.8516 -12466.3878 -284.2629 454384.4465 25.7121 26.8527 SMD 708000 -7.32856 -12.356 0.419416 0 0 -736.969 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 708000 -11766 -69.5749 174.887 -69.5749 -11323.8 -70.6003 185.449 -91.6667 -13967 GPRESSURE: 708000 487.451 -57.8099 149.974 -78.9814 435.562 55.0139 -55.9242 -125.78 -1474.66 PRESSAVG: 708000 669.551 -186.173 130.086 -186.173 682.486 -33.1542 142.057 -50.092 -1325.64 GPRESSAVG: 708000 667.825 -185.189 131.701 -185.667 677.173 -32.2382 141.989 -53.4762 -1318.88 TIMING: 708000 CPU: 16157.9, 0.0229344/step Wall: 16157.9, 0.0229344/step, 33.7136 hours remaining, 176.097656 MB of memory 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 6398.5220 12218.1443 4956.5169 249.2818 -113190.6525 942.3033 4.7534 0.0000 35349.3313 -53071.7995 309.7089 -88421.1308 -52878.1026 309.7251 -12352.2671 -183.8826 454068.1856 8.7984 8.7059 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 -7.34079 -12.4957 0.384048 0 0 -725.03 PRESSURE: 708100 -11678.6 -188.353 -66.8816 -188.353 -11219 248.389 -59.9586 224.781 -13389 GPRESSURE: 708100 724.622 -258.561 -98.3777 -242.873 637.61 237.364 -66.7605 41.6777 -1156.04 PRESSAVG: 708100 522.167 -80.9449 98.4208 -80.9449 769.625 139.252 107.418 122.471 -1337.41 GPRESSAVG: 708100 524.136 -78.1938 93.9312 -90.2431 766.195 127.053 111.281 110.764 -1342.47 ENERGY: 708100 6391.9762 12213.4798 5029.7847 238.6470 -113257.6992 1099.5260 5.3367 0.0000 35198.2179 -53080.7310 308.3849 -88278.9488 -52888.5527 308.6299 -12095.5240 68.7295 454263.8621 -15.2063 -17.3789 SMD 708200 -7.22053 -12.6569 0.386662 0 0 -726.286 PRESSURE: 708200 -11470.8 -333.326 77.1814 -333.326 -10676.4 491.416 90.478 474.55 -12981.8 GPRESSURE: 708200 913.194 -287.857 -32.2179 -349.55 1214.9 198.973 75.6406 90.7499 -932.014 PRESSAVG: 708200 657.142 -163.107 12.2884 -163.107 701.873 46.7041 23.2157 26.484 -1441.28 GPRESSAVG: 708200 651.531 -159.643 21.9535 -152.885 712.185 54.0917 26.0416 31.7791 -1448.6 ENERGY: 708200 6364.4714 12196.0678 5068.3480 251.2917 -113729.2444 1423.9923 4.2661 0.0000 35338.7222 -53082.0849 309.6159 -88420.8072 -52900.3382 309.5854 -11709.6860 398.6950 453047.8138 -27.4203 -28.2937 LDB: ============= START OF LOAD BALANCING ============== 16171.1 LDB: ============== END OF LOAD BALANCING =============== 16171.1 SMD 708300 -7.11053 -12.6078 0.353833 0 0 -715.228 PRESSURE: 708300 -11740.8 -21.5107 48.4662 -21.5107 -11386.5 299.903 61.7171 269.726 -13702.4 GPRESSURE: 708300 538.868 -97.6531 221.365 -72.7491 586.701 137.808 68.2071 68.2402 -1737.69 PRESSAVG: 708300 752.046 -50.8019 53.4277 -50.8019 686.832 85.0252 61.755 58.8861 -1424.52 GPRESSAVG: 708300 750.993 -49.7962 54.6078 -55.4534 691.02 79.9748 63.9905 74.1565 -1418.16 ENERGY: 708300 6480.3110 12156.4809 5022.4036 236.6553 -113174.9054 952.1377 4.5933 0.0000 35347.6193 -52974.7044 309.6939 -88322.3237 -52790.5611 310.1610 -12276.5767 -204.0420 455705.6280 4.7864 7.9518 LDB: ============= START OF LOAD BALANCING ============== 16173.4 LDB: TIME 16173.4 LOAD: AVG 1.55925 MAX 1.60136 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2813 LDB: TIME 16173.4 LOAD: AVG 1.55925 MAX 1.60136 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2813 LDB: ============== END OF LOAD BALANCING =============== 16173.4 SMD 708400 -6.89335 -12.3969 0.422814 0 0 -739.539 PRESSURE: 708400 -11976.3 133.32 -444.32 133.32 -11941 304.468 -427.922 274.631 -13929.8 GPRESSURE: 708400 222.092 66.8041 -320.947 122.206 96.4238 196.092 -194.896 229.094 -2037.88 PRESSAVG: 708400 633.84 -122.629 -46.7147 -122.629 724.545 10.381 -32.4548 -20.9304 -1409.64 GPRESSAVG: 708400 635.257 -125.904 -53.7928 -119.633 728.031 23.9303 -37.2552 -26.3964 -1409.69 ENERGY: 708400 6530.9159 12413.4298 5005.3707 242.8370 -113224.2122 951.3570 4.8514 0.0000 35114.5412 -52960.9092 307.6518 -88075.4504 -52780.2622 309.5055 -12615.6817 -573.1225 455686.2276 -17.0861 -15.4685 SMD 708500 -7.0332 -12.566 0.331734 0 0 -708.246 PRESSURE: 708500 -11341.4 -6.17759 161.095 -6.17759 -11073.2 94.5732 177.174 69.1425 -13622.6 GPRESSURE: 708500 914.226 120.804 107.819 8.46572 1326.45 97.6124 56.6867 -22.3603 -1315.73 PRESSAVG: 708500 654.748 -59.5431 89.239 -59.5431 735.902 -48.3214 105.235 -74.2876 -1342.94 GPRESSAVG: 708500 660.973 -57.7797 88.6288 -59.9704 724.775 -53.3071 107.234 -69.1949 -1344.35 ENERGY: 708500 6410.4322 12198.8175 5056.2088 247.3252 -113239.5059 1027.4805 4.6562 0.0000 35355.6505 -52938.9350 309.7642 -88294.5855 -52754.3363 309.2956 -12012.4311 308.3170 454580.4118 15.9038 13.8000 SMD 708600 -7.232 -12.2906 0.424596 0 0 -740.853 PRESSURE: 708600 -11913.5 122.073 263.228 122.073 -12109.7 -200.898 273.14 -220.65 -13574.5 GPRESSURE: 708600 612.822 141.778 108.16 108.663 415.894 -20.5439 82.3391 -224.665 -1162.46 PRESSAVG: 708600 541.646 -121.072 -60.9992 -121.072 733.989 7.76584 -47.8027 -14.9555 -1344.35 GPRESSAVG: 708600 540.85 -120.904 -50.5943 -121.32 736.107 5.61084 -47.0876 -16.7412 -1334.52 ENERGY: 708600 6370.5855 12241.9638 5045.4903 265.2135 -113350.7273 988.7344 4.4310 0.0000 35479.7687 -52954.5401 310.8517 -88434.3088 -52761.1402 309.8930 -12532.5787 -44.5818 454368.3150 -22.9047 -19.1875 SMD 708700 -7.5173 -12.2484 0.3168 0 0 -703.753 PRESSURE: 708700 -11915.2 -384.357 -216.3 -384.357 -11623.6 -350.902 -202.842 -371.516 -13802.9 GPRESSURE: 708700 490.956 -338.619 -211.713 -272.879 541.74 -195.045 -31.4709 -207.421 -1582.21 PRESSAVG: 708700 510.733 -127.191 59.7544 -127.191 717.543 -68.0266 70.4859 -89.5708 -1287.46 GPRESSAVG: 708700 504.225 -133.205 49.9191 -128.948 724.563 -57.5477 64.4714 -100.684 -1292.31 ENERGY: 708700 6380.0834 12293.8091 5018.8314 243.0956 -113261.7083 929.1741 3.6068 0.0000 35301.1750 -53091.9328 309.2869 -88393.1078 -52902.0792 309.5826 -12447.2436 -183.1707 454860.2232 -19.7262 -21.1742 SMD 708800 -7.523 -11.9943 0.250947 0 0 -681.223 PRESSURE: 708800 -12507.7 -82.22 -28.6498 -82.22 -11971.4 -64.2923 -16.6886 -77.1983 -13923 GPRESSURE: 708800 257.292 -180.652 57.8239 -14.9408 360.796 -17.9579 174.777 -151.691 -1766.17 PRESSAVG: 708800 515.048 -173.579 74.3877 -173.579 660.779 -92.9879 87.1991 -110.68 -1187.45 GPRESSAVG: 708800 518.18 -173.104 72.9052 -166.686 655.258 -98.4903 97.23 -98.0556 -1199.5 ENERGY: 708800 6447.7240 12248.0455 5013.4285 247.3497 -113141.1993 831.9904 3.6221 0.0000 35208.4563 -53140.5828 308.4746 -88349.0391 -52955.7482 308.8148 -12800.6913 -382.6940 454410.5641 -3.8726 -8.6875 SMD 708900 -6.96755 -11.8384 0.0792517 0 0 -621.924 PRESSURE: 708900 -12090.1 40.0972 -123.941 40.0972 -11521.5 -181.583 -114.064 -193.26 -13718.9 GPRESSURE: 708900 582.562 -13.5926 -135.031 -188.749 588.276 -319.019 -244.826 -150.804 -1443.05 PRESSAVG: 708900 740.245 -123.973 -10.7691 -123.973 689.276 -116.493 0.129523 -125.204 -1364.66 GPRESSAVG: 708900 740.128 -113.48 -4.611 -133.343 684.64 -120.743 -16.7382 -120.955 -1355.6 ENERGY: 708900 6396.2434 12196.1266 4987.1223 233.5831 -113317.1775 1074.6681 4.6220 0.0000 35365.4848 -53059.3272 309.8504 -88424.8120 -52873.4180 309.5291 -12443.5238 -90.7386 454076.1338 21.6193 23.0552 SMD 709000 -6.9286 -12.1378 -0.174614 0 0 -534.08 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 709000 -11520.4 -559.024 -294.581 -559.024 -11106.6 114.095 -283.941 92.5317 -13148.6 GPRESSURE: 709000 433.624 -330.287 -136.742 -196.13 901.589 -102.008 -139.28 -129.371 -920.442 PRESSAVG: 709000 631.376 -183.074 12.6016 -183.074 677.28 -54.5262 24.3406 -69.0636 -1419.63 GPRESSAVG: 709000 629.625 -180.064 7.66282 -175.001 682.061 -50.323 41.0821 -76.3039 -1421.22 TIMING: 709000 CPU: 16180.9, 0.0230177/step Wall: 16180.9, 0.0230177/step, 33.8296 hours remaining, 176.097656 MB of memory 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 6426.2458 12228.3735 5038.4968 261.7418 -113487.7111 1174.1256 6.2257 0.0000 35285.1810 -53067.3208 309.1468 -88352.5019 -52889.9644 309.1202 -11925.2021 138.2570 453517.8121 -36.9902 -36.5105 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 -7.26451 -12.3843 0.267272 0 0 -687.937 PRESSURE: 709100 -11678.9 -359.498 -88.0202 -359.498 -11960.9 -184.617 -76.2053 -205.034 -13462.3 GPRESSURE: 709100 437.776 -57.7827 -67.5473 -179.21 284.072 -174.687 -168.656 -331.53 -1288.67 PRESSAVG: 709100 630.552 -152.779 -124.617 -152.779 610.043 -12.6264 -113.076 -33.6243 -1211.47 GPRESSAVG: 709100 624.101 -160.946 -128.019 -148.7 612.499 -22.7207 -113.166 -38.9916 -1213.39 ENERGY: 709100 6451.1002 12206.3992 5006.0848 266.3761 -113005.1728 886.8947 4.8550 0.0000 35083.5897 -53099.8730 307.3806 -88183.4627 -52913.6600 309.7020 -12367.3387 -188.9408 455618.3579 9.7070 7.7368 SMD 709200 -7.39168 -12.2036 0.307635 0 0 -702.306 PRESSURE: 709200 -11808.4 -396.502 -213.374 -396.502 -12189.5 -130.544 -199.251 -154.87 -13494.1 GPRESSURE: 709200 390.369 -221.718 -141.064 -160.624 266.675 95.9805 -131.988 -109.158 -1399.96 PRESSAVG: 709200 607.046 -133.107 -112.285 -133.107 606.657 -106.778 -99.6625 -128.756 -1264.22 GPRESSAVG: 709200 609.747 -141.613 -108.948 -142.077 609.335 -100.942 -100.573 -132.349 -1253.41 ENERGY: 709200 6399.5207 12194.5617 4997.9981 255.9892 -113402.0859 1081.2840 5.4009 0.0000 35316.5033 -53150.8281 309.4212 -88467.3313 -52967.0914 308.6449 -12497.3200 -247.6392 454993.5150 -16.8387 -11.4442 SMD 709300 -7.07237 -12.4683 0.301781 0 0 -700.62 PRESSURE: 709300 -11691.6 -224.214 -214.051 -224.214 -11407.9 -80.2078 -201.593 -99.9099 -12884.2 GPRESSURE: 709300 542.343 -82.8784 -154.51 -23.4334 706.232 -32.5592 -46.2182 -122.17 -1086.87 PRESSAVG: 709300 527.7 -157.234 -77.1628 -157.234 722.973 42.0502 -62.6322 18.6151 -1229.12 GPRESSAVG: 709300 543.932 -151.199 -73.6052 -142.429 717.28 40.0186 -59.8098 32.3471 -1243.06 ENERGY: 709300 6391.1928 12272.4810 5030.0461 233.8228 -113303.6899 1014.0282 3.9807 0.0000 35279.1748 -53078.9636 309.0942 -88358.1384 -52889.7896 308.9916 -11994.5842 53.9027 454527.2616 7.1854 6.0515 SMD 709400 -7.00592 -12.3442 0.313687 0 0 -705.103 PRESSURE: 709400 -11741.3 -286.377 -36.072 -286.377 -11970.8 -227.097 -26.6695 -245.37 -14058.9 GPRESSURE: 709400 524.258 -135.337 94.7237 -323.145 436.3 -272.181 53.8913 -131.593 -1609.31 PRESSAVG: 709400 510.27 -254.46 -70.7513 -254.46 649.412 60.2223 -59.3913 39.0302 -1260.89 GPRESSAVG: 709400 503.905 -250.407 -68.463 -273.483 645.792 55.8389 -57.5373 40.1509 -1255.94 ENERGY: 709400 6470.5413 12296.6404 4998.8506 226.1653 -113491.5245 1247.9828 4.2173 0.0000 35257.3109 -52989.8159 308.9026 -88247.1267 -52799.0914 309.9449 -12590.3055 -216.2497 454413.6510 -33.7365 -35.4148 SMD 709500 -7.1712 -12.2119 0.207738 0 0 -668.644 PRESSURE: 709500 -11869 -284.449 58.2932 -284.449 -11792.3 -131.585 69.3932 -154.127 -13125.3 GPRESSURE: 709500 513.461 -158.76 123.668 -335.435 587.902 -128.609 134.517 -80.2048 -934.43 PRESSAVG: 709500 515.948 -51.8035 -15.2979 -51.8035 664.545 -13.3354 -3.72833 -33.92 -1149.2 GPRESSAVG: 709500 513.943 -53.8546 -13.3984 -60.8356 664.097 -10.5914 -13.1124 -43.3101 -1143.89 ENERGY: 709500 6413.9566 12306.1837 5028.3366 236.9444 -113299.8145 1106.4701 6.2024 0.0000 35239.6469 -52962.0738 308.7479 -88201.7207 -52777.4382 309.4981 -12262.2006 55.6443 455184.8773 10.4325 11.3820 SMD 709600 -7.12426 -12.0757 -0.281715 0 0 -498.958 PRESSURE: 709600 -11430.3 -573.47 -156.714 -573.47 -10871.7 152.207 -145.524 120.499 -13445.2 GPRESSURE: 709600 805.659 -307.912 42.682 -425.319 1067.52 118.865 0.657237 143.676 -1139.69 PRESSAVG: 709600 498.544 -219.374 72.5841 -219.374 728.865 89.9511 83.0577 66.0485 -1217.42 GPRESSAVG: 709600 499.668 -210.952 67.9099 -207.089 726.521 93.8157 82.845 55.7101 -1217.35 ENERGY: 709600 6314.8970 12238.9412 5013.6846 253.7240 -113516.5778 1212.2886 6.4129 0.0000 35528.4385 -52948.1910 311.2781 -88476.6295 -52759.9442 309.6424 -11915.7606 244.4977 454090.1940 3.3287 2.9463 SMD 709700 -7.04805 -11.7809 -0.208763 0 0 -524.649 PRESSURE: 709700 -11897.7 -314.67 -84.7242 -314.67 -11261.9 7.93962 -68.9018 -20.9014 -13861.9 GPRESSURE: 709700 619.145 27.5905 -122.801 50.1414 692.832 -139.724 -37.771 -30.222 -1557.38 PRESSAVG: 709700 561.646 -148.507 -37.6034 -148.507 681.266 67.3532 -25.0079 33.3119 -1210.87 GPRESSAVG: 709700 561.529 -164.35 -41.8208 -142.004 680.339 62.9377 -22.1677 45.0538 -1211.44 ENERGY: 709700 6533.9985 12222.2137 5072.9446 251.8981 -113518.9932 1287.7502 5.4740 0.0000 35161.0442 -52983.6699 308.0592 -88144.7142 -52807.9325 309.2159 -12340.5057 -81.8004 453762.9169 10.6798 10.1416 SMD 709800 -7.23612 -12.0223 0.166143 0 0 -655.237 PRESSURE: 709800 -12023.5 -411.57 -43.7853 -411.57 -11329 -0.967253 -24.7996 -21.7682 -13380.9 GPRESSURE: 709800 293.565 -313.253 21.2584 -86.3642 663.784 -196.038 -71.6317 -223.665 -1348.92 PRESSAVG: 709800 476.663 -249.595 -45.1551 -249.595 633.478 71.1635 -25.8371 47.7465 -1118.31 GPRESSAVG: 709800 474.763 -247.58 -37.251 -254.407 638.535 67.1941 -21.4311 38.5096 -1115.09 ENERGY: 709800 6410.9325 12190.2762 5038.1821 242.8367 -113033.3856 939.7985 6.0042 0.0000 35285.6994 -52919.6560 309.1514 -88205.3554 -52739.0223 309.5558 -12244.4840 -130.5240 455395.4723 -2.7215 -0.5984 SMD 709900 -7.05024 -12.355 0.360572 0 0 -723.128 PRESSURE: 709900 -11690.7 -389.244 200.016 -389.244 -11304.9 -73.8288 208.438 -94.4743 -12551.6 GPRESSURE: 709900 270.021 -310.846 4.44966 -313.327 753.687 90.4823 10.3221 138.261 -559.663 PRESSAVG: 709900 498.424 -140.896 -29.3311 -140.896 717.89 108.912 -15.1959 88.6445 -1105.98 GPRESSAVG: 709900 504.13 -140.066 -37.9068 -147.762 716.556 124.029 -25.2259 84.9281 -1109.41 ENERGY: 709900 6347.8301 12150.6590 5046.5091 241.0810 -113059.8566 956.5288 6.2402 0.0000 35404.7030 -52906.3055 310.1940 -88311.0085 -52716.6142 309.5745 -11849.0899 154.6816 454870.6271 36.7777 37.0937 SMDTITLE: TS CURRENT_POSITION FORCE SMD 710000 -7.46326 -12.1851 0.258269 0 0 -687.936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 710000 -12417.6 -24.2198 152.35 -24.2198 -11806.4 81.4568 162.534 64.8326 -13471.5 GPRESSURE: 710000 236.822 -47.3423 15.7964 40.6122 642.787 216.208 79.4296 143.661 -1379.49 PRESSAVG: 710000 462.313 -102.964 20.1522 -102.964 647.351 82.3362 28.4293 61.3558 -1087.67 GPRESSAVG: 710000 463.011 -97.568 19.4637 -99.4169 652.599 79.7943 33.8914 70.4378 -1089.47 TIMING: 710000 CPU: 16203.8, 0.0228803/step Wall: 16203.8, 0.0228803/step, 33.6213 hours remaining, 176.097656 MB of memory 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 6433.9779 12192.9411 5091.0188 275.2327 -112980.3517 953.0492 3.4430 0.0000 35078.3363 -52952.3527 307.3346 -88030.6890 -52776.9017 309.6243 -12565.1470 -166.6266 455280.8138 7.3304 8.7128 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 -7.32053 -12.2137 -0.0133993 0 0 -593.907 PRESSURE: 710100 -11993.7 156.754 -20.535 156.754 -11360.4 -40.7482 -17.4905 -61.186 -12801 GPRESSURE: 710100 604.473 179.812 -101.545 -20.2574 774.472 74.0414 -126.027 143.347 -1070.26 PRESSAVG: 710100 483.433 -46.4753 37.3757 -46.4753 707.253 80.5834 44.1411 63.5465 -1136 GPRESSAVG: 710100 485.763 -48.8665 37.9328 -44.4523 697.355 73.3163 43.1751 69.995 -1141.01 ENERGY: 710100 6419.1270 12166.7584 5045.8265 269.3238 -113126.7176 929.5530 3.8371 0.0000 35337.2799 -52955.0118 309.6033 -88292.2917 -52769.3726 308.9965 -12051.7002 102.8937 453925.2492 18.2293 14.0355 SMD 710200 -7.20141 -12.3394 0.0721493 0 0 -623.973 PRESSURE: 710200 -11965.1 -338.388 -191.185 -338.388 -11746.8 619.67 -178.062 591.011 -14003.2 GPRESSURE: 710200 298.705 5.61464 -130.317 -256.564 451.435 422.322 -175.556 393.8 -1799.83 PRESSAVG: 710200 575.992 -116.395 49.3804 -116.395 635.781 19.5426 59.4216 -4.10748 -1117.88 GPRESSAVG: 710200 569.825 -113.615 66.3744 -122.415 637.4 12.9477 55.9916 -14.1576 -1113.47 ENERGY: 710200 6408.8661 12266.7343 5044.7049 243.5642 -113152.4897 940.8614 6.3729 0.0000 35230.6247 -53010.7611 308.6688 -88241.3858 -52825.4327 309.7219 -12571.7152 -349.8966 454463.7500 31.2986 31.2528 SMD 710300 -7.20619 -12.396 -0.138577 0 0 -551.115 PRESSURE: 710300 -11796 49.9445 4.06822 49.9445 -11849.2 118.024 16.9459 89.809 -13418.8 GPRESSURE: 710300 590.885 81.6641 108.833 135.603 607.674 232.143 132.554 161.026 -1287.13 PRESSAVG: 710300 589.064 -81.4744 5.82911 -81.4744 609.514 102.064 17.7506 73.8361 -1177.52 GPRESSAVG: 710300 585.311 -87.9964 -11.5309 -71.8972 613.656 111.743 27.3186 72.4406 -1168.61 ENERGY: 710300 6455.8792 12189.7162 5034.9462 245.8894 -113253.2990 1048.5989 6.3245 0.0000 35215.8746 -53056.0699 308.5396 -88271.9446 -52870.9600 308.8891 -12354.6600 -29.5237 454982.3028 7.0197 10.1174 SMD 710400 -6.96176 -12.3863 0.165525 0 0 -657.106 PRESSURE: 710400 -11701.6 -283.462 -250.004 -283.462 -11370.9 -54.2727 -250.203 -78.4283 -13256.6 GPRESSURE: 710400 615.006 -272.844 -48.7438 -212.814 790.948 -100.503 -185.415 -18.0253 -1040.19 PRESSAVG: 710400 539.164 -135.452 -97.0258 -135.452 630.237 42.6067 -90.0762 17.0569 -1106.43 GPRESSAVG: 710400 534.485 -132.632 -101.038 -131.033 637.022 45.0049 -94.8655 27.0546 -1116.82 ENERGY: 710400 6388.1184 12208.5863 5091.4191 250.2961 -113186.4590 998.4587 5.3370 0.0000 35162.1245 -53082.1189 308.0687 -88244.2434 -52897.4017 309.2105 -12109.6999 121.9201 456035.5085 20.9894 18.2290 SMD 710500 -7.03789 -12.1847 0.319739 0 0 -711.027 PRESSURE: 710500 -12040.4 -422.33 -72.5086 -422.33 -11426.1 -118.779 -68.6495 -142.85 -13640.3 GPRESSURE: 710500 155.574 -282.618 -159.177 -221.187 744.431 -113.241 -192.186 -33.1618 -1459.03 PRESSAVG: 710500 477.243 -98.9783 -46.0975 -98.9783 633.446 -49.7575 -43.986 -72.5524 -1065.56 GPRESSAVG: 710500 480.091 -96.9708 -35.5196 -115.482 626.816 -56.9105 -43.9653 -71.6106 -1069.92 ENERGY: 710500 6305.0606 12290.0848 5099.5009 268.2970 -112832.0489 769.4168 3.7800 0.0000 34973.3147 -53122.5942 306.4144 -88095.9088 -52930.2163 308.6429 -12368.9289 -186.3416 455977.2480 15.0419 12.3280 SMD 710600 -7.05497 -12.2694 0.413748 0 0 -744.033 PRESSURE: 710600 -10971 -100.981 169.581 -100.981 -11538 -175.813 177.806 -203.7 -13273.2 GPRESSURE: 710600 863.916 -116.658 285.077 -41.6085 522.531 -54.7389 180.104 -112.019 -1136.7 PRESSAVG: 710600 505.709 -224.626 12.6992 -224.626 633.277 -14.2668 17.3182 -40.542 -1037.95 GPRESSAVG: 710600 507.873 -227.238 5.6597 -211.977 630.226 -16.8736 17.8584 -50.5302 -1026.99 ENERGY: 710600 6403.1335 12195.9737 5063.8350 253.3180 -113135.4573 903.4269 4.1570 0.0000 35200.1155 -53111.4976 308.4015 -88311.6131 -52929.7950 308.4176 -11927.3848 83.2501 455114.5898 33.6803 37.0353 SMD 710700 -6.67503 -12.3944 0.271193 0 0 -694.857 PRESSURE: 710700 -11667.8 -38.4386 -261.781 -38.4386 -11969.1 38.2419 -252.29 10.1759 -13654.1 GPRESSURE: 710700 219.509 -119.112 26.1096 -141.721 267.947 -116.185 -41.7789 5.37599 -1578.56 PRESSAVG: 710700 502.494 -163.539 17.0738 -163.539 651.825 -91.2302 26.0452 -119.256 -1128.16 GPRESSAVG: 710700 507.091 -162.5 17.5671 -165.9 654.634 -86.1196 18.7805 -116.555 -1135.98 ENERGY: 710700 6310.8895 12274.3469 5015.4683 264.6527 -113029.2865 787.8156 4.9559 0.0000 35289.4295 -53081.7280 309.1840 -88371.1575 -52894.7183 308.9921 -12430.3369 -363.7028 455540.8848 8.7183 8.5829 SMD 710800 -7.17097 -12.3811 0.126231 0 0 -644.846 PRESSURE: 710800 -11569.1 -160.787 23.8327 -160.787 -11176.2 -127.458 26.6512 -147.077 -13450.1 GPRESSURE: 710800 395.793 -166.512 216.832 -81.9706 898.463 -325.222 107.599 -240.147 -1402.57 PRESSAVG: 710800 463.156 -93.4477 47.4636 -93.4477 667.674 53.5743 56.9982 28.7158 -1169.36 GPRESSAVG: 710800 457.574 -85.0281 49.7408 -89.6907 671.786 52.8894 55.172 23.4046 -1159.77 ENERGY: 710800 6298.9905 12326.2621 5009.1359 242.3423 -113248.6734 1077.9048 2.7250 0.0000 35172.3933 -53118.9197 308.1586 -88291.3129 -52930.4811 309.1859 -12065.1291 -36.1063 454813.2278 -12.8425 -10.1360 SMD 710900 -6.96466 -12.4294 0.0476745 0 0 -617.903 PRESSURE: 710900 -11626.3 -229.228 137.501 -229.228 -11487.4 -60.8206 142.972 -80.115 -13443.8 GPRESSURE: 710900 440.748 -208.822 225.453 -262.681 428.477 -56.542 259.598 -216.125 -1416.92 PRESSAVG: 710900 490.996 -164.117 -98.8254 -164.117 705.818 -69.8114 -95.1643 -88.688 -1171.86 GPRESSAVG: 710900 500.698 -166.911 -103.426 -167.658 705.828 -66.4222 -88.8659 -87.9357 -1175.2 ENERGY: 710900 6393.3167 12182.0530 4992.3782 245.7854 -113299.8157 1085.9732 4.2101 0.0000 35262.7731 -53133.3260 308.9505 -88396.0991 -52956.2503 308.0657 -12185.8432 -182.5646 454335.8860 8.3176 10.4418 SMD 711000 -7.54015 -12.2356 -0.187521 0 0 -536.544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 711000 -11561.7 24.8979 338.779 24.8979 -11117.8 90.0874 349.723 70.6203 -13185.2 GPRESSURE: 711000 751.773 76.7595 273.793 10.345 988.993 79.906 292.82 0.300931 -1009.09 PRESSAVG: 711000 485.246 -113.631 136.781 -113.631 803.495 -21.3392 146.838 -45.6391 -1255.18 GPRESSAVG: 711000 474.387 -121.294 139.308 -116.935 798.941 -33.2563 137.227 -39.5458 -1256.97 TIMING: 711000 CPU: 16226.6, 0.0228604/step Wall: 16226.6, 0.0228604/step, 33.5857 hours remaining, 176.097656 MB of memory 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 6426.5981 12263.6969 5077.4304 232.2215 -113386.5162 1074.0604 4.6939 0.0000 35133.6361 -53174.1788 307.8191 -88307.8149 -53002.1261 308.4028 -11954.8840 243.8923 455161.8192 11.1859 5.4519 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 -7.13423 -12.4163 0.391628 0 0 -738.085 PRESSURE: 711100 -12117.9 -49.5025 -168.052 -49.5025 -11683.4 -10.7371 -158.291 -28.7215 -13633.1 GPRESSURE: 711100 205.285 -16.3119 -112.102 -59.7124 775.36 -39.9249 -176.715 -74.8256 -1324.99 PRESSAVG: 711100 513.824 -146.086 76.2373 -146.086 717.274 -63.0469 87.6068 -85.0475 -1247.39 GPRESSAVG: 711100 518.901 -130.214 71.471 -147.561 712.675 -49.0389 96.8099 -89.1069 -1240.94 ENERGY: 711100 6405.7971 12221.4760 5080.9207 235.2126 -113332.0201 1099.4126 3.8698 0.0000 35182.9393 -53102.3920 308.2510 -88285.3312 -52917.1908 309.0937 -12478.1449 -114.7817 455061.4613 -5.4307 -3.1222 SMD 711200 -7.23874 -13.2037 0.0682169 0 0 -626.081 PRESSURE: 711200 -12115.2 -194.198 -308.786 -194.198 -11411.1 492.744 -288.388 475.927 -14139.4 GPRESSURE: 711200 15.4967 -186.884 -184.416 -205.14 594.665 277.993 -78.1424 157.559 -1776.07 PRESSAVG: 711200 512.687 12.4226 -12.1467 12.4226 777.754 24.399 2.052 5.16909 -1241.52 GPRESSAVG: 711200 510.603 -1.30475 -10.5276 11.8449 781.891 26.9364 12.3241 11.0186 -1249.66 ENERGY: 711200 6375.2099 12128.1497 5115.9028 230.5712 -113465.0537 1147.1709 3.8954 0.0000 35267.9498 -53196.2040 308.9958 -88464.1538 -53006.4222 309.2183 -12555.2067 -388.6367 455882.9806 16.3071 14.2779 SMD 711300 -7.15223 -13.1644 0.588894 0 0 -807.309 PRESSURE: 711300 -11665.2 -165.052 -158.361 -165.052 -11174.7 34.7357 -145.885 12.5363 -13026.6 GPRESSURE: 711300 728.172 -81.5145 41.2544 -193.913 927.026 12.6307 -13.6238 134.441 -654.322 PRESSAVG: 711300 440.098 -61.856 39.4587 -61.856 779.906 105.674 55.9445 88.5629 -1158.14 GPRESSAVG: 711300 442.193 -67.526 41.8474 -58.3255 781.638 95.6194 46.1244 92.8544 -1164.4 ENERGY: 711300 6284.6676 12159.0802 5046.6909 234.0806 -113456.0855 1224.3531 3.5393 0.0000 35369.7938 -53133.8799 309.8881 -88503.6737 -52946.5461 308.9685 -11955.4928 333.6254 456163.4589 20.6208 19.8099 SMD 711400 -7.33383 -12.7154 0.472789 0 0 -767.322 PRESSURE: 711400 -12031 238.581 -324.903 238.581 -10938.5 83.5325 -319.828 72.9478 -13422.7 GPRESSURE: 711400 568.643 204.955 -147.842 49.1999 1289.16 69.2236 -175.227 -58.8932 -1122.19 PRESSAVG: 711400 330.485 -142.495 -24.4568 -142.495 821.662 99.0545 -19.3898 84.7194 -1157.04 GPRESSAVG: 711400 338.214 -132.931 -14.2786 -144.386 819.548 91.9839 -18.7817 84.5111 -1155.61 ENERGY: 711400 6347.5044 12144.4093 5064.9383 251.2155 -113772.0821 1519.5263 1.7014 0.0000 35357.3960 -53085.3908 309.7795 -88442.7868 -52900.0800 309.1132 -12130.7267 245.2034 455245.7902 -1.6313 0.7177 SMD 711500 -6.77736 -12.7505 0.118019 0 0 -644.424 PRESSURE: 711500 -12166.8 -217.755 -114.162 -217.755 -11332.1 251.419 -103.053 244.397 -12683.8 GPRESSURE: 711500 265.53 -97.2863 2.33952 -266.294 785.929 94.3433 -190.987 112.263 -666.245 PRESSAVG: 711500 343.475 -33.0278 70.2184 -33.0278 844.016 91.8015 82.4509 81.0094 -1241.5 GPRESSAVG: 711500 345.112 -39.9692 64.1037 -30.1861 835.522 102.597 84.9846 69.6481 -1241.57 ENERGY: 711500 6344.1444 12123.1321 5053.3821 241.4833 -113630.7620 1428.8133 1.8383 0.0000 35387.5025 -53050.4661 310.0433 -88437.9685 -52866.4552 309.1522 -12060.9112 128.4047 454521.7989 -18.0016 -20.3131 SMD 711600 -7.09579 -12.4498 0.460928 0 0 -763.897 PRESSURE: 711600 -11888.2 -403.333 -273.31 -403.333 -11135.9 109.977 -262.607 90.0719 -13124.5 GPRESSURE: 711600 396.341 -176.111 -238.147 -292.051 657.31 -223.726 -235.257 -7.33588 -918.893 PRESSAVG: 711600 388.746 -104.591 -37.7221 -104.591 892.957 158.685 -29.3625 145.135 -1222.22 GPRESSAVG: 711600 380.536 -97.8121 -47.9529 -101.867 898.363 152.737 -26.5128 144.025 -1222.03 ENERGY: 711600 6348.7715 12323.9892 5063.5318 239.0680 -113185.3748 1069.6869 3.0129 0.0000 35072.8558 -53064.4586 307.2865 -88137.3144 -52889.9208 309.4105 -12049.5264 44.9197 454499.2407 19.8264 18.9560 SMD 711700 -7.40599 -12.1115 0.350493 0 0 -725.879 PRESSURE: 711700 -11796.8 -310.305 -103.906 -310.305 -11244.3 378.937 -91.1858 363.627 -13543.7 GPRESSURE: 711700 348.672 -244.527 -208.99 -151.65 691.162 161.832 42.1351 6.92525 -1403.55 PRESSAVG: 711700 440.758 -82.5918 -51.0645 -82.5918 724.087 39.3748 -39.5034 20.2964 -1244.13 GPRESSAVG: 711700 434.971 -74.6482 -43.0298 -97.5476 729.855 38.1851 -45.8593 18.4378 -1236.6 ENERGY: 711700 6379.1714 12170.6871 5019.9485 254.0386 -113595.8101 1325.6538 2.8119 0.0000 35359.6189 -53083.8800 309.7990 -88443.4988 -52902.7501 309.2856 -12194.9575 -121.2403 454121.5678 -26.4280 -23.9238 SMD 711800 -7.45508 -12.5901 0.488977 0 0 -774.335 PRESSURE: 711800 -11572.9 257.999 4.36462 257.999 -11399.6 219.175 16.6899 208.54 -12981 GPRESSURE: 711800 639.93 302.33 95.6685 214.77 702.604 255.123 -124 54.0962 -1146.45 PRESSAVG: 711800 515.042 -117.796 -1.10938 -117.796 760.141 38.8545 11.3109 20.76 -1217.62 GPRESSAVG: 711800 517.087 -126.567 -4.84767 -110.586 759.04 37.7402 25.0259 27.073 -1220.3 ENERGY: 711800 6326.8919 12191.3867 5057.7811 232.1076 -113224.3717 1091.7950 2.7584 0.0000 35251.6256 -53070.0254 308.8528 -88321.6510 -52879.3447 309.7692 -11984.4821 65.3624 455018.7649 19.1869 18.6087 SMD 711900 -6.96437 -12.6128 0.714515 0 0 -853.033 PRESSURE: 711900 -11738.9 64.0287 -313.314 64.0287 -11392 418.334 -306.795 402.805 -13279.9 GPRESSURE: 711900 557.542 13.9717 -186.634 51.6986 548.864 259.364 -217.125 206.622 -1155.04 PRESSAVG: 711900 401.147 27.4011 -40.8256 27.4011 654.234 92.622 -34.9283 81.6878 -1142.79 GPRESSAVG: 711900 395.476 23.497 -36.8176 25.3975 665.534 96.2278 -47.3639 81.1444 -1143.75 ENERGY: 711900 6340.1051 12189.8958 5030.7486 255.7349 -113099.2454 1003.9447 2.9686 0.0000 35172.0635 -53103.7843 308.1557 -88275.8478 -52921.4248 309.2576 -12136.9476 -16.2103 454759.0984 -29.1358 -27.5791 SMD 712000 -7.06924 -12.8405 0.428476 0 0 -754.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 712000 -12295.2 165.679 8.75547 165.679 -11252.4 228.375 18.3038 221.653 -13247.3 GPRESSURE: 712000 106.393 79.462 178.554 34.2468 858.109 111.02 108.833 147.019 -1089.62 PRESSAVG: 712000 507.674 -93.0229 -4.23037 -93.0229 770.897 90.4628 3.0345 77.9481 -1205.81 GPRESSAVG: 712000 525.824 -87.5454 -3.91277 -84.4255 754.637 99.6 9.05012 73.0187 -1197.72 TIMING: 712000 CPU: 16249.4, 0.022802/step Wall: 16249.4, 0.022802/step, 33.4936 hours remaining, 176.097656 MB of memory 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 6422.3532 12168.4489 5027.7179 228.3632 -113363.1629 1147.1111 2.6467 0.0000 35271.6749 -53094.8468 309.0285 -88366.5217 -52913.6449 310.0695 -12264.9547 -41.7056 454482.2765 24.2539 27.5787 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 -7.16107 -12.561 0.440273 0 0 -758.458 PRESSURE: 712100 -12241.4 -76.9275 -194.005 -76.9275 -11919.6 408.286 -188.189 405.305 -14016.3 GPRESSURE: 712100 146.746 -75.4974 -126.314 115.71 573.932 230.59 -193.271 270.567 -1701.2 PRESSAVG: 712100 427.841 45.7258 -36.6367 45.7258 732.427 39.2422 -30.3981 33.7638 -1181.93 GPRESSAVG: 712100 418.6 42.5855 -42.9607 47.6707 742.476 42.8978 -23.4608 35.5108 -1179.66 ENERGY: 712100 6328.7093 12300.8626 5074.0038 256.2321 -113288.7169 988.5528 1.7636 0.0000 35198.8648 -53139.7279 308.3906 -88338.5927 -52953.1945 309.4097 -12725.7713 -326.8397 454550.4061 -7.2218 -6.1938 SMD 712200 -7.42827 -12.2147 0.405756 0 0 -746.814 PRESSURE: 712200 -11827.2 -429.238 13.5861 -429.238 -11699.2 79.98 15.8677 75.1943 -13204.2 GPRESSURE: 712200 768.469 -225.415 116.736 -16.3777 968.51 119.244 -62.1991 175.378 -723.781 PRESSAVG: 712200 550.228 70.792 31.3725 70.792 687.532 -63.1441 36.9149 -66.3744 -1233.36 GPRESSAVG: 712200 553.97 72.7555 41.4092 62.0401 691.017 -63.2255 19.8683 -62.7948 -1242.81 ENERGY: 712200 6375.5188 12249.8453 5016.0816 256.5145 -113467.1918 1218.2431 2.5523 0.0000 35125.0947 -53223.3416 307.7442 -88348.4363 -53044.0070 308.7475 -12243.5372 337.7327 453421.3502 1.4658 0.7264 LDB: ============= START OF LOAD BALANCING ============== 16262.6 LDB: ============== END OF LOAD BALANCING =============== 16262.6 SMD 712300 -7.0772 -12.4316 0.330496 0 0 -721.017 PRESSURE: 712300 -12062.5 -239.323 -34.9735 -239.323 -11059.5 106.139 -31.8987 97.6606 -13634.2 GPRESSURE: 712300 569.875 13.1181 113.715 -24.6353 1018.61 287.476 147.778 73.1232 -1187.26 PRESSAVG: 712300 376.636 4.97401 -22.2452 4.97401 749.133 -4.90125 -19.7145 -12.0375 -1103.55 GPRESSAVG: 712300 372.363 0.866388 -19.0737 2.91794 746.922 -3.56551 -9.16724 -15.5477 -1109.14 ENERGY: 712300 6297.5817 12291.4145 5069.4573 239.3327 -113278.0425 1128.9826 2.5096 0.0000 35066.2604 -53182.5037 307.2288 -88248.7641 -52996.4862 308.6489 -12252.0799 133.7430 453854.2051 7.4056 3.3826 LDB: ============= START OF LOAD BALANCING ============== 16264.9 LDB: TIME 16264.9 LOAD: AVG 1.56233 MAX 1.61272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28352 LDB: TIME 16264.9 LOAD: AVG 1.56233 MAX 1.61272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28352 LDB: ============== END OF LOAD BALANCING =============== 16264.9 SMD 712400 -6.80248 -12.6453 0.701331 0 0 -850.19 PRESSURE: 712400 -11641.1 -62.9731 -243.987 -62.9731 -11033.1 86.615 -240.942 73.6086 -13396.5 GPRESSURE: 712400 686.83 80.7551 -75.0689 -30.6182 1042.35 43.4011 -84.0618 161.48 -991.757 PRESSAVG: 712400 410.685 -9.50392 -59.6223 -9.50392 747.202 24.1856 -56.0815 15.5839 -1157.53 GPRESSAVG: 712400 412.341 -17.3879 -69.7721 4.64795 737.704 17.172 -60.7419 12.8991 -1156.75 ENERGY: 712400 6273.1511 12240.0925 5066.1461 243.5717 -113350.8047 1159.6793 2.7841 0.0000 35102.2052 -53263.1748 307.5437 -88365.3800 -53081.4126 308.8633 -12023.5457 245.8091 453576.5340 0.1180 -2.2362 SMD 712500 -6.95366 -12.9371 0.507127 0 0 -783.073 PRESSURE: 712500 -11848.8 -440.349 53.7668 -440.349 -11487.7 -6.65511 59.517 -19.9293 -13537.2 GPRESSURE: 712500 480.808 -213.208 187.124 -229.287 774.04 1.54727 69.8829 49.4208 -1269.88 PRESSAVG: 712500 525.843 2.20537 -58.2558 2.20537 715.79 -2.4156 -56.8787 -13.6434 -1191.63 GPRESSAVG: 712500 528.994 8.23046 -54.5595 -8.92686 720.899 0.343601 -50.025 -1.77194 -1197.1 ENERGY: 712500 6355.2327 12270.1196 5034.3516 244.8548 -113485.7248 1086.9691 2.5813 0.0000 35195.7895 -53295.8261 308.3636 -88491.6156 -53110.7200 308.5953 -12291.2437 -5.0098 453782.2537 16.6689 17.5961 SMD 712600 -6.87296 -12.9224 0.57196 0 0 -805.942 PRESSURE: 712600 -11785.7 -175.452 -25.9911 -175.452 -11087.4 -85.0351 -12.6437 -95.3449 -13336.7 GPRESSURE: 712600 512.959 217.65 -30.7499 100.331 811.231 -36.87 -50.0782 172.225 -1322.89 PRESSAVG: 712600 569.429 -33.0146 -23.2866 -33.0146 643.162 -31.7386 -16.6853 -40.0522 -1232.17 GPRESSAVG: 712600 564.844 -30.652 -26.378 -17.9795 647.452 -34.1489 -18.5259 -41.4427 -1232.88 ENERGY: 712600 6327.0813 12158.7636 5071.5665 254.7187 -113309.5717 1064.7718 1.7751 0.0000 35198.5177 -53232.3770 308.3875 -88430.8947 -53050.6114 308.3472 -12069.9240 0.4347 453915.3910 -6.5247 -6.8603 SMD 712700 -6.96767 -12.2406 0.805133 0 0 -887.293 PRESSURE: 712700 -11482.8 125.112 -119.464 125.112 -10654.1 -66.3856 -115.72 -69.4791 -12972.6 GPRESSURE: 712700 708.037 -24.9663 73.4203 20.9422 1051.68 -212.221 -92.7081 -129.663 -872.524 PRESSAVG: 712700 530.337 -20.6507 -6.84681 -20.6507 732.768 18.92 -0.627147 12.5371 -1276.6 GPRESSAVG: 712700 539.844 -24.0076 -3.01937 -30.6949 730.92 15.1491 -7.47982 14.603 -1266.4 ENERGY: 712700 6323.7156 12244.9913 5060.2568 242.0197 -113336.1894 1140.9386 1.3300 0.0000 35097.5754 -53225.3620 307.5031 -88322.9374 -53039.5220 307.9114 -11703.1706 295.7327 453046.2095 -4.4997 1.4557 SMD 712800 -6.96726 -12.827 0.635802 0 0 -828.816 PRESSURE: 712800 -12138.2 81.1623 -146.495 81.1623 -11762.2 -118.505 -136.92 -125.058 -13630.2 GPRESSURE: 712800 109.191 134.53 -239.362 -69.7474 225.078 -168.285 -131.22 -32.8534 -1426.1 PRESSAVG: 712800 526.112 -32.4406 -79.8289 -32.4406 736.754 80.7121 -74.501 77.4206 -1216.48 GPRESSAVG: 712800 524.228 -27.694 -83.3334 -32.4309 744.204 88.5224 -78.7009 67.3374 -1215.62 ENERGY: 712800 6288.5386 11980.4690 5023.9560 240.9437 -113191.3140 1074.4812 2.0518 0.0000 35299.3234 -53281.5503 309.2707 -88580.8737 -53091.6703 307.9944 -12510.2063 -363.9435 453819.6607 15.4637 17.6045 SMD 712900 -6.98659 -12.5146 0.944444 0 0 -936.384 PRESSURE: 712900 -11764.4 102.891 475.458 102.891 -11293.4 -48.6307 486.819 -51.2444 -13702.7 GPRESSURE: 712900 586.729 121.551 119.124 -30.5997 949.09 -95.0902 199.397 -1.06028 -1400.57 PRESSAVG: 712900 529.6 -90.271 -24.8298 -90.271 810.184 -142.786 -13.254 -149.507 -1321.14 GPRESSAVG: 712900 527.606 -96.7303 -24.9969 -95.0069 804.357 -150.626 -7.95474 -146.927 -1316.25 ENERGY: 712900 6390.4806 12210.1339 5049.4278 246.5213 -113272.1946 990.3575 1.4488 0.0000 35084.2784 -53299.5465 307.3866 -88383.8249 -53118.8336 308.4093 -12253.5006 45.0825 454710.6352 6.2142 5.2369 SMD 713000 -6.85829 -12.7886 0.886753 0 0 -916.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 713000 -12030.8 -35.2806 311.257 -35.2806 -11646.4 -210.758 321.977 -214.102 -13446.6 GPRESSURE: 713000 665.054 -234.574 -73.2639 -166.825 993.01 -114.75 70.7133 -211.222 -992.572 PRESSAVG: 713000 533.211 -27.4028 10.9852 -27.4028 715.674 -27.4519 20.2259 -26.3777 -1257.57 GPRESSAVG: 713000 539.629 -7.44033 5.63522 -28.3571 712.909 -25.0152 20.5823 -24.2087 -1260.56 TIMING: 713000 CPU: 16272.1, 0.02272/step Wall: 16272.1, 0.02272/step, 33.3669 hours remaining, 176.097656 MB of memory 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 6404.4510 12125.8934 5053.7046 254.7537 -113616.0564 1314.9665 0.7764 0.0000 35083.3405 -53378.1704 307.3784 -88461.5108 -53195.8047 308.3986 -12374.5942 221.8310 453679.3439 -2.8960 -2.6727 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 -7.14145 -12.715 0.213502 0 0 -683.153 PRESSURE: 713100 -11725.4 165.215 82.0498 165.215 -11204.2 218.143 92.5534 217.328 -12949.1 GPRESSURE: 713100 794.322 -25.9363 53.1354 -86.9755 1007.58 42.2928 70.7898 265.168 -720.837 PRESSAVG: 713100 377.793 -55.7208 30.8758 -55.7208 703.122 -50.3153 42.4921 -48.6479 -1147.18 GPRESSAVG: 713100 370.941 -68.69 34.9443 -52.0332 698.309 -41.3669 42.3985 -54.9936 -1148.67 ENERGY: 713100 6330.1640 12107.5937 4992.3515 251.8448 -113431.1683 1321.7214 1.5572 0.0000 35168.4223 -53257.5135 308.1238 -88425.9358 -53071.6570 308.3344 -11959.5671 360.3562 454246.8475 -22.0867 -26.4727 SMD 713200 -7.19126 -12.3513 0.154165 0 0 -662.887 PRESSURE: 713200 -11842.5 156.905 229.551 156.905 -11525.3 71.5081 236.007 72.0023 -14031.7 GPRESSURE: 713200 576.913 -60.296 266.984 112.681 629.374 -16.1157 -16.7624 -3.39092 -1596.92 PRESSAVG: 713200 572.086 -37.0286 -20.3225 -37.0286 714.392 21.4023 -13.0764 19.2879 -1267.93 GPRESSAVG: 713200 573.611 -39.1197 -18.7338 -36.6622 716.781 15.5346 -4.25768 33.0125 -1266.19 ENERGY: 713200 6257.3048 12200.8829 4965.7074 259.1087 -113379.0259 1131.6523 1.4579 0.0000 35363.7708 -53199.1412 309.8354 -88562.9120 -53008.5594 308.4156 -12466.5106 -130.2103 455525.7872 6.1837 8.0667 SMD 713300 -6.68307 -12.655 0.0486467 0 0 -626.578 PRESSURE: 713300 -11475.4 -68.1659 142.685 -68.1659 -11727.5 339.163 154.644 329.463 -13953.8 GPRESSURE: 713300 881.965 4.52909 33.8438 -112.292 625.057 156.616 -43.4148 199.886 -1527.46 PRESSAVG: 713300 463.919 12.3919 -4.07514 12.3919 769.391 39.8864 3.40555 36.7565 -1241.54 GPRESSAVG: 713300 464.816 9.09214 -8.14749 13.6873 770.708 42.8825 1.42255 24.6157 -1243.42 ENERGY: 713300 6331.7330 12297.8459 4972.2983 263.4036 -113454.3864 1174.9098 1.6775 0.0000 35141.4761 -53271.0422 307.8878 -88412.5183 -53082.0940 308.1690 -12385.5861 -6.8143 455620.8367 -2.7444 -2.6308 SMD 713400 -7.05785 -12.6495 0.138206 0 0 -658.038 PRESSURE: 713400 -11424.7 226.878 -262.112 226.878 -11677.2 202.16 -246.317 196.76 -13412.2 GPRESSURE: 713400 884.879 -128.639 -349.522 1.86591 550.344 -6.4317 -201.746 259.205 -1311.69 PRESSAVG: 713400 668.693 -60.0069 46.5735 -60.0069 664.761 -18.3602 58.3194 -23.4079 -1320.74 GPRESSAVG: 713400 656.533 -60.7134 45.4103 -59.75 656.006 -26.3227 46.4595 -15.4494 -1314.84 ENERGY: 713400 6364.8997 12207.0580 5053.5747 259.5138 -113170.9273 968.1192 3.1361 0.0000 35106.1273 -53208.4984 307.5781 -88314.6258 -53025.7057 307.2173 -12171.3668 41.1781 455030.7230 4.2392 -0.7679 SMD 713500 -6.80836 -12.636 0.339626 0 0 -728.357 PRESSURE: 713500 -11919.2 180.612 -126.051 180.612 -11807.2 473.455 -108.909 463.017 -14090.3 GPRESSURE: 713500 275.87 135.72 -8.7231 98.7792 180.808 318.269 98.5816 285.054 -1602.95 PRESSAVG: 713500 658.65 -91.299 -60.7802 -91.299 657.981 79.3457 -43.7165 70.4889 -1296.64 GPRESSAVG: 713500 667.273 -90.2944 -52.9612 -96.7923 663.158 81.2312 -31.2311 73.6246 -1299.32 ENERGY: 713500 6417.9239 12213.8406 5071.9406 239.8892 -113634.0603 1214.2706 3.3635 0.0000 35118.8087 -53354.0232 307.6892 -88472.8318 -53167.1386 307.8359 -12605.5450 -382.0901 454084.7949 6.6649 10.3707 SMD 713600 -6.84513 -12.663 0.606976 0 0 -821.581 PRESSURE: 713600 -11318.3 -193.935 -91.4293 -193.935 -11095.4 -267.987 -79.3991 -277.728 -13438.1 GPRESSURE: 713600 985.197 11.4516 17.1628 -210.855 937.293 -236.299 -9.65598 -235.829 -1078.27 PRESSAVG: 713600 620.863 -23.1133 -59.7015 -23.1133 699.348 19.598 -46.6829 9.14206 -1209.12 GPRESSAVG: 713600 617.995 -13.9108 -65.8897 -17.8079 697.22 22.5992 -49.3754 8.53051 -1209.07 ENERGY: 713600 6317.2500 12130.7153 5085.2341 249.6685 -113492.4667 1146.0981 3.0598 0.0000 35177.7280 -53382.7128 308.2054 -88560.4409 -53193.9411 308.4531 -11950.6084 281.4066 453745.7755 37.0316 35.3807 SMD 713700 -6.91877 -12.6124 0.539665 0 0 -798.545 PRESSURE: 713700 -11900.5 -21.3509 -122.822 -21.3509 -11836.2 -167.221 -116.581 -179.046 -13899.9 GPRESSURE: 713700 419.977 -85.3297 -104.002 -123.803 260.868 -127.259 -200.799 -36.1111 -1494.23 PRESSAVG: 713700 635.094 -7.76471 121.721 -7.76471 545.625 25.451 131.97 12.5913 -1276.25 GPRESSAVG: 713700 629.206 -24.1083 125.454 -13.8448 553.099 25.0387 122.126 10.9355 -1275.17 ENERGY: 713700 6449.1153 12120.4838 5037.2729 247.7443 -113126.9391 836.8163 2.2469 0.0000 35009.3518 -53423.9078 306.7302 -88433.2596 -53243.4708 308.0852 -12545.5286 -271.1280 454874.1689 -31.8441 -30.9534 SMD 713800 -6.94969 -12.5438 0.3122 0 0 -719.872 PRESSURE: 713800 -11209 -315.545 102.454 -315.545 -11374.4 37.5317 117.848 26.6332 -13154.6 GPRESSURE: 713800 801.837 -253.823 136.064 -298.249 852.791 -45.4354 130.332 -46.7162 -979.843 PRESSAVG: 713800 538.926 54.4274 5.72762 54.4274 582.162 -74.0572 19.5095 -88.2639 -1195.51 GPRESSAVG: 713800 543.713 66.3001 1.45978 51.386 583.652 -69.9123 26.5559 -95.552 -1202.67 ENERGY: 713800 6323.5008 12194.1391 5074.5304 244.7995 -113412.3058 1108.8818 3.8158 0.0000 34944.0320 -53518.6063 306.1579 -88462.6383 -53336.4871 307.8903 -11912.7063 224.9281 454772.6374 -24.8074 -25.1033 SMD 713900 -7.02879 -12.5979 0.29393 0 0 -713.872 PRESSURE: 713900 -11485.9 -212.468 81.0429 -212.468 -11511.4 -122.349 99.5653 -128.446 -13622.3 GPRESSURE: 713900 879.549 -205.83 102.494 -143.091 498.839 -281.904 139.787 -218.813 -1313.1 PRESSAVG: 713900 661.551 -32.49 52.8861 -32.49 636.208 -88.6762 72.2414 -98.3313 -1247.98 GPRESSAVG: 713900 666.674 -34.9252 47.181 -20.083 624.801 -99.3942 70.5466 -89.5863 -1241.93 ENERGY: 713900 6333.6382 12131.2054 5028.6511 255.9833 -113703.6007 1234.2011 4.2401 0.0000 35224.6050 -53491.0764 308.6161 -88715.6814 -53303.7126 308.2784 -12206.5291 21.7623 454215.7928 16.5933 16.5143 SMD 714000 -7.31765 -12.6911 0.290806 0 0 -713.135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 714000 -12146.9 324.262 -202.144 324.262 -12014.7 -70.699 -180.065 -76.899 -13696.1 GPRESSURE: 714000 215.949 374.864 -72.79 214.03 362.075 -74.7637 129.741 65.3658 -1512.75 PRESSAVG: 714000 587.825 22.4973 160.672 22.4973 598.5 -136.929 181.627 -142.002 -1183.16 GPRESSAVG: 714000 581.991 19.9021 168.423 19.6825 614.281 -128.222 181.795 -146.041 -1186.12 TIMING: 714000 CPU: 16295, 0.0228361/step Wall: 16295, 0.0228361/step, 33.531 hours remaining, 176.097656 MB of memory 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 6396.1044 12216.0581 5042.4301 243.1898 -113525.5282 1167.4897 7.1118 0.0000 34955.7655 -53497.3787 306.2607 -88453.1443 -53316.9638 308.0348 -12619.2493 -311.5765 454666.2776 1.0558 3.3843 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 -6.86228 -12.5259 0.533164 0 0 -797.676 PRESSURE: 714100 -11808.4 -697.921 -102.881 -697.921 -11165.2 -70.8685 -83.9725 -83.9354 -13054 GPRESSURE: 714100 533.632 -333.617 -101.721 -398.41 1181.25 96.2999 17.6941 31.6915 -1099.27 PRESSAVG: 714100 534.066 -47.861 -75.3572 -47.861 752.296 -73.3947 -53.541 -80.2008 -1265.94 GPRESSAVG: 714100 542.399 -53.7692 -75.0504 -42.5589 749.943 -84.6806 -55.2797 -83.1681 -1260.85 ENERGY: 714100 6388.1172 12199.8378 5027.9594 237.5148 -113769.5715 1281.7189 7.1717 0.0000 35095.4077 -53531.8440 307.4841 -88627.2517 -53355.7114 307.7911 -12009.1890 205.2039 453617.6350 6.8077 10.4968 SMD 714200 -7.07998 -12.7678 0.439801 0 0 -765.59 PRESSURE: 714200 -12266.6 -110.1 381.721 -110.1 -11815.8 345.261 400.645 323.896 -14262.6 GPRESSURE: 714200 112.887 39.0884 195.003 152.865 570.659 147.329 45.8401 -51.2371 -1950.54 PRESSAVG: 714200 579.118 -31.6482 75.4693 -31.6482 751.036 64.8454 94.0685 50.5126 -1306.6 GPRESSAVG: 714200 573.999 -19.6753 78.4035 -31.6669 746.388 64.3563 90.1061 54.7465 -1310.92 ENERGY: 714200 6365.9765 12381.6240 5045.3670 238.6164 -113844.1220 1156.0412 7.2583 0.0000 35192.1667 -53457.0719 308.3319 -88649.2386 -53274.5606 308.0083 -12781.6524 -422.3327 453749.9213 7.8501 3.1563 SMD 714300 -6.80867 -12.8361 0.403779 0 0 -753.423 PRESSURE: 714300 -11916.5 -518.766 -339.454 -518.766 -12232.5 -57.9919 -319.304 -76.2409 -14030.1 GPRESSURE: 714300 236.363 -421.862 -208.621 -366.702 348.437 -32.4911 -203.743 -131.237 -1843.25 PRESSAVG: 714300 633.258 -49.3097 72.5067 -49.3097 641.493 17.957 90.0623 0.34708 -1308.23 GPRESSAVG: 714300 623.826 -43.184 74.2225 -61.1324 644.844 31.4248 91.9311 -18.7001 -1302.29 ENERGY: 714300 6397.0369 12190.9352 5021.4730 249.3273 -113666.5089 1086.2033 4.9320 0.0000 35172.2496 -53544.3517 308.1574 -88716.6013 -53361.5103 308.0647 -12726.3974 -419.4834 453771.0712 -11.1595 -11.2054 SMD 714400 -6.97158 -12.7754 0.549178 0 0 -804.281 PRESSURE: 714400 -10969.7 -296.114 -145.6 -296.114 -11382.1 43.3312 -130.302 37.6576 -13200 GPRESSURE: 714400 989.531 6.76803 4.97499 -100.143 870.061 27.6947 33.1669 12.7018 -1218.23 PRESSAVG: 714400 671.621 -75.0938 22.7784 -75.0938 651.181 -80.3569 40.2105 -92.8276 -1335.8 GPRESSAVG: 714400 677.365 -85.9899 13.1348 -79.7816 641.963 -85.0906 48.7428 -80.5207 -1331.53 ENERGY: 714400 6322.5227 12153.0576 5079.8285 241.4408 -113579.7287 1125.2773 4.9458 0.0000 35117.0233 -53535.6325 307.6735 -88652.6558 -53348.9287 308.5151 -11850.6107 213.7879 453091.4356 -4.3330 -4.0677 SMD 714500 -6.861 -12.8627 0.694894 0 0 -855.25 PRESSURE: 714500 -11840.6 334.262 -31.8273 334.262 -11469.6 275.839 -18.6298 266.082 -13542 GPRESSURE: 714500 476.028 212.361 67.6219 206.707 698.244 284.572 -52.8339 163.047 -1142.1 PRESSAVG: 714500 637.139 -1.31172 -21.0076 -1.31172 662.328 -25.0711 -4.89675 -37.4622 -1285.97 GPRESSAVG: 714500 639.066 -6.5927 -13.3293 8.08124 668.779 -17.8066 -7.70091 -34.4953 -1291 ENERGY: 714500 6399.4804 12245.3662 5002.8367 234.8189 -113791.1858 1274.0503 3.2204 0.0000 35130.7623 -53500.6505 307.7939 -88631.4129 -53321.2391 308.3105 -12284.0411 10.7230 453464.1583 4.4989 5.6154 SMD 714600 -6.92424 -12.7891 0.563262 0 0 -809.869 PRESSURE: 714600 -11288.4 -12.7153 164.351 -12.7153 -11674.5 -409.58 178.688 -412.29 -13969.9 GPRESSURE: 714600 732.019 1.87648 19.9208 -4.5977 621.972 -334.449 87.7603 -295.429 -1154.65 PRESSAVG: 714600 602.226 -14.0498 -15.2792 -14.0498 683.156 -41.2017 -2.46258 -43.5637 -1367.16 GPRESSAVG: 714600 608.854 2.366 -32.7146 -14.286 680.571 -40.1465 -1.39411 -45.8608 -1370.16 ENERGY: 714600 6378.6404 12265.4154 5087.4231 245.9622 -113786.7508 1248.3323 2.6504 0.0000 34945.8645 -53612.4625 306.1739 -88558.3271 -53432.6772 307.5067 -12310.9368 66.4483 453604.9118 -27.2607 -26.9104 SMD 714700 -7.11105 -12.792 0.672595 0 0 -848.198 PRESSURE: 714700 -11645.6 592.23 368.513 592.23 -11709.3 -13.8937 373.077 -6.86377 -13520.3 GPRESSURE: 714700 593.409 164.633 161.639 479.969 584.59 44.596 290.137 -44.4076 -1143.43 PRESSAVG: 714700 538.373 66.6382 26.0966 66.6382 725.011 -94.6724 32.2662 -91.9257 -1250.52 GPRESSAVG: 714700 536.746 49.5554 40.7267 71.1998 726.193 -112.648 25.1125 -90.5319 -1249.86 ENERGY: 714700 6423.1980 12207.1886 5032.4591 248.3376 -113812.2455 1202.7316 1.4422 0.0000 35031.5823 -53665.3061 306.9249 -88696.8884 -53487.0924 307.5884 -12291.7496 11.5224 453969.9116 4.2868 4.3607 SMD 714800 -6.98629 -12.8739 0.117925 0 0 -655.856 PRESSURE: 714800 -11815.8 22.3776 15.5952 22.3776 -11780.2 -77.0058 28.532 -77.6154 -13420.6 GPRESSURE: 714800 644.266 101.781 -2.05312 124.089 630.931 120.33 -40.3303 13.0587 -1211.09 PRESSAVG: 714800 616.9 84.3251 27.7517 84.3251 568.754 -43.7553 37.1974 -40.8976 -1232.25 GPRESSAVG: 714800 613.301 88.8603 32.1525 79.5222 571.084 -24.5871 43.5348 -38.649 -1233.29 ENERGY: 714800 6385.4622 12198.0375 5021.9436 232.6472 -113647.3994 1154.9269 2.4169 0.0000 34968.0761 -53683.8889 306.3685 -88651.9651 -53500.0379 307.1124 -12338.8426 21.3682 453581.7337 -15.5303 -16.3017 SMD 714900 -6.98198 -12.7134 0.134741 0 0 -662.045 PRESSURE: 714900 -11742 151.62 268.335 151.62 -11745.6 -85.9011 284.766 -89.6305 -13773.9 GPRESSURE: 714900 621.487 109.135 163.374 158.006 363.491 -0.664146 90.3927 -127.75 -1390.96 PRESSAVG: 714900 601.645 25.1707 -7.89064 25.1707 646.122 -94.7121 6.66083 -98.5547 -1182.7 GPRESSAVG: 714900 597.689 23.6952 -6.64488 30.5095 644.084 -96.8181 2.63024 -101.412 -1180.03 ENERGY: 714900 6389.2265 12266.3650 5061.3501 245.0609 -113655.7876 1010.3130 4.7926 0.0000 35050.1503 -53628.5291 307.0876 -88678.6795 -53441.7614 307.1054 -12420.4868 -135.3281 454131.1410 21.6877 20.5800 SMD 715000 -7.1591 -12.6312 0.214364 0 0 -690.053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 715000 -11903.2 204.891 209.444 204.891 -11068.8 160.416 217.848 152.946 -13902.5 GPRESSURE: 715000 518.419 161.573 160.234 7.23336 917.347 48.7831 192.026 -30.8563 -1349.2 PRESSAVG: 715000 538.223 26.7115 89.1566 26.7115 765.415 -52.4544 102.649 -58.7488 -1353.51 GPRESSAVG: 715000 539.314 20.8172 81.4684 19.7629 757.182 -64.2269 108.463 -65.6464 -1352.76 TIMING: 715000 CPU: 16317.7, 0.0227628/step Wall: 16317.7, 0.0227628/step, 33.417 hours remaining, 176.097656 MB of memory 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 6267.1030 12190.3680 5039.1875 249.9956 -113799.8904 1211.4123 2.8333 0.0000 35197.1106 -53641.8801 308.3752 -88838.9907 -53445.7764 307.2323 -12291.5175 28.8544 453933.0009 -16.6254 -18.7542 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 -7.23681 -12.572 0.500429 0 0 -789.778 PRESSURE: 715100 -11626.5 156.977 52.5241 156.977 -10889.6 -292.465 57.9576 -306.28 -13448.6 GPRESSURE: 715100 684.252 224.649 -0.296944 60.1004 983.332 -176.735 32.3208 -146.111 -1011.27 PRESSAVG: 715100 571.04 105.941 61.691 105.941 752.309 -23.0139 69.9985 -31.4975 -1267.9 GPRESSAVG: 715100 567.604 116.127 65.1142 105.25 752.967 -14.7596 60.8054 -17.3317 -1275.24 ENERGY: 715100 6297.1538 12198.5619 5046.2122 223.9680 -113599.8355 1134.1337 3.2403 0.0000 34954.5558 -53742.0098 306.2501 -88696.5656 -53560.3606 307.8088 -11988.2424 218.7699 453846.7769 18.4822 15.1111 SMD 715200 -7.11265 -12.8643 0.303283 0 0 -721.638 PRESSURE: 715200 -11270.9 94.5866 -55.6525 94.5866 -11340 -248.439 -54.6017 -250.119 -13839.5 GPRESSURE: 715200 626.191 142.853 12.6994 52.7427 577.58 -230.764 81.1672 -248.493 -1644.82 PRESSAVG: 715200 669.026 -13.7424 94.7241 -13.7424 721.359 -77.7087 97.9065 -86.1665 -1329.16 GPRESSAVG: 715200 673.759 -8.34429 90.2025 -12.8745 723.812 -80.1916 98.5885 -86.3058 -1330.92 ENERGY: 715200 6284.9977 12277.3937 5077.6568 234.5383 -113464.4551 1013.5129 2.7291 0.0000 34852.7304 -53720.8962 305.3579 -88573.6266 -53542.3329 306.7323 -12150.1260 -147.0177 453562.2361 20.4074 22.2173 SMD 715300 -6.87777 -12.7528 0.266519 0 0 -709.213 PRESSURE: 715300 -11394.1 157.517 -139.231 157.517 -11618.3 -62.3703 -133.436 -72.8034 -13181.6 GPRESSURE: 715300 819.365 132.894 29.1831 22.9642 615.851 -60.3984 -36.1375 -21.1782 -1178.4 PRESSAVG: 715300 557.243 103.987 -9.71311 103.987 632.646 -12.1334 -6.15058 -19.4842 -1148.88 GPRESSAVG: 715300 556.939 95.222 -0.792328 118.324 644.831 -6.20935 3.23104 -18.6066 -1149.03 ENERGY: 715300 6274.2582 12213.2759 4991.3796 269.9317 -113426.9175 1038.6078 4.5980 0.0000 35005.7483 -53629.1180 306.6986 -88634.8662 -53444.1141 306.0636 -12064.6606 85.6035 453732.2593 13.6709 17.5813 SMD 715400 -6.89772 -12.7162 0.276029 0 0 -712.865 PRESSURE: 715400 -12011.1 383.289 24.9454 383.289 -11724.6 -258.004 27.931 -275.903 -13904.1 GPRESSURE: 715400 453.288 234.093 76.1968 304.092 675.364 -46.8934 210.16 -158.973 -1676.14 PRESSAVG: 715400 471.916 107.51 114.053 107.51 729.379 -51.6655 115.507 -67.5343 -1261.75 GPRESSAVG: 715400 475.631 116.544 106.521 95.066 724.194 -56.206 119.1 -64.2553 -1252.16 ENERGY: 715400 6350.1378 12303.9200 5048.3706 223.1551 -113679.5389 1184.7202 3.4895 0.0000 34927.4425 -53638.3031 306.0125 -88565.7456 -53460.0270 306.9431 -12546.6201 -182.4972 454170.7572 -20.1527 -17.4450 SMD 715500 -7.16843 -12.8204 0.358001 0 0 -741.689 PRESSURE: 715500 -12010.6 115.474 263.004 115.474 -12235.1 -40.3567 266.793 -58.9893 -13781.9 GPRESSURE: 715500 355.389 2.74239 -58.6659 -36.6913 325.052 96.4301 280.306 -61.3897 -1614.84 PRESSAVG: 715500 619.705 116.057 13.338 116.057 757.231 -94.949 18.0304 -114.658 -1413.04 GPRESSAVG: 715500 618.946 111.463 16.1488 118.778 752.58 -100.785 19.383 -120.615 -1420.94 ENERGY: 715500 6342.9207 12118.4732 5035.1839 234.6835 -113365.0657 958.4850 3.8059 0.0000 35075.6631 -53595.8504 307.3111 -88671.5135 -53412.8075 307.1455 -12675.8680 -311.4670 455718.8269 -12.0346 -16.4725 SMD 715600 -7.00156 -12.8731 0.379458 0 0 -749.49 PRESSURE: 715600 -11078.9 256.861 147.823 256.861 -11785.9 -331.555 156.406 -353.197 -13203.5 GPRESSURE: 715600 885.506 291.138 191.99 60.6261 810.704 11.4629 0.427742 -310.283 -1097.52 PRESSAVG: 715600 619.373 89.9627 92.371 89.9627 633.014 -36.3866 97.9039 -56.7596 -1219.9 GPRESSAVG: 715600 611.431 82.5183 99.7114 87.3053 639.391 -29.6062 87.6189 -62.5285 -1221.14 ENERGY: 715600 6321.0564 12236.4375 4980.6811 243.3580 -113517.0143 1078.0457 5.8215 0.0000 35026.9340 -53624.6800 306.8842 -88651.6140 -53438.7769 307.1643 -12022.7288 199.5643 455193.6416 10.8285 9.8955 SMD 715700 -6.95526 -13.0095 0.491435 0 0 -788.738 PRESSURE: 715700 -11831.3 198.077 -109.665 198.077 -12040.9 22.2017 -93.5124 8.15293 -13822.9 GPRESSURE: 715700 302.933 160.543 51.6462 238.627 305.724 -26.2432 -67.6074 31.6045 -1389.53 PRESSAVG: 715700 680.575 9.61518 111.477 9.61518 544.862 -57.0339 121.803 -77.1057 -1250.08 GPRESSAVG: 715700 681.674 25.4219 104.615 13.1619 536.121 -59.368 134.01 -74.182 -1243.47 ENERGY: 715700 6385.9982 12197.1112 5010.4811 247.5975 -113213.2196 894.6830 4.2440 0.0000 34815.8249 -53657.2797 305.0346 -88473.1046 -53470.0287 306.4690 -12565.0398 -260.2899 455579.2575 -8.2140 -8.5586 SMD 715800 -7.09867 -12.8813 0.586739 0 0 -822.193 PRESSURE: 715800 -11857.3 374.094 -89.3039 374.094 -12047.3 374.85 -89.8441 366.501 -13481.9 GPRESSURE: 715800 176.58 150.246 65.5255 314.569 430.886 311.224 -166.772 319.161 -1169.22 PRESSAVG: 715800 589.618 68.6485 10.7522 68.6485 652.832 -23.3821 17.2533 -33.9853 -1202.83 GPRESSAVG: 715800 596.629 57.6471 14.7318 65.1321 654.266 -14.729 -0.510734 -41.0839 -1205.98 ENERGY: 715800 6341.8467 12149.1925 4993.9888 252.9702 -113406.2390 903.7085 3.5661 0.0000 35119.7677 -53641.1985 307.6976 -88760.9662 -53457.9007 306.3786 -12462.1538 -187.2517 454415.0848 13.2071 14.9706 SMD 715900 -7.13899 -12.8961 0.340853 0 0 -737.121 PRESSURE: 715900 -11272.4 366.645 135.07 366.645 -11711 9.22591 138.472 0.352936 -13794.5 GPRESSURE: 715900 662.917 232.647 130.607 397.945 616.933 -76.7976 224.469 32.8967 -1269.56 PRESSAVG: 715900 728.394 225.19 91.7512 225.19 623.097 -2.39704 97.2837 -14.7951 -1295.66 GPRESSAVG: 715900 725.538 227.445 89.4829 217.946 622.221 -15.7427 108.004 -3.58584 -1301.01 ENERGY: 715900 6327.6762 12279.9625 5036.3139 257.2521 -113365.7867 781.7240 1.9367 0.0000 35109.6095 -53571.3118 307.6086 -88680.9213 -53387.3236 307.4404 -12259.3144 3.4304 453631.0030 18.6099 15.5817 SMD 716000 -6.99538 -12.6531 0.210219 0 0 -692.087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 716000 -11727.9 112.584 209.173 112.584 -10845.9 399.184 211.514 400.942 -13366.7 GPRESSURE: 716000 943.033 -17.6987 272.503 -32.1937 1202.54 307.672 209.477 236.821 -857.676 PRESSAVG: 716000 627.086 175.409 128.484 175.409 599.061 38.037 133.988 34.5284 -1331.19 GPRESSAVG: 716000 634.129 171.563 129.223 181.013 604.972 42.6979 134.369 23.5337 -1326.95 TIMING: 716000 CPU: 16340.5, 0.0227254/step Wall: 16340.5, 0.0227254/step, 33.3558 hours remaining, 176.097656 MB of memory 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 6255.1775 12134.6366 5099.3454 258.7598 -113452.9601 1126.3146 1.1177 0.0000 35032.7264 -53544.8820 306.9350 -88577.6085 -53360.9942 307.4793 -11980.1598 429.2994 453493.6223 -35.0124 -29.2832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 716000 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 SMD 716100 -7.01962 -12.7619 0.0557911 0 0 -638.787 PRESSURE: 716100 -11823.9 107.967 123.607 107.967 -11500.7 320.733 122.944 317.09 -13782.6 GPRESSURE: 716100 532.332 8.48731 -48.1654 176.367 613.616 252.939 153.368 154.202 -1643.1 PRESSAVG: 716100 604.903 33.1278 20.1416 33.1278 668.838 -53.0059 23.0124 -53.0596 -1297.14 GPRESSAVG: 716100 601.177 21.8499 11.0826 36.8432 669.538 -57.7097 16.681 -50.9391 -1300.52 ENERGY: 716100 6458.2729 12344.2174 5029.1981 254.1109 -113717.1260 1150.4442 1.0686 0.0000 34983.1124 -53496.7015 306.5003 -88479.8139 -53321.5766 307.9897 -12369.0873 -165.7166 454410.5190 -7.7983 -9.9339 SMD 716200 -7.11645 -12.5852 0.374117 0 0 -749.719 PRESSURE: 716200 -12157.1 115.859 199.66 115.859 -11799.2 23.1339 205.204 9.56969 -14185 GPRESSURE: 716200 566.485 31.1207 -38.9193 16.1072 490.776 -42.6901 51.7719 -133.53 -1519.55 PRESSAVG: 716200 656.401 39.7408 -10.935 39.7408 678.116 -64.7035 -8.03428 -76.1721 -1309.28 GPRESSAVG: 716200 644.114 51.8049 -9.77772 37.8191 688.293 -59.2373 -1.8659 -69.0802 -1302.36 ENERGY: 716200 6455.9672 12117.9420 5053.5853 243.3872 -113632.7076 1110.0145 2.0149 0.0000 35210.8942 -53438.9023 308.4960 -88649.7965 -53256.7298 308.3453 -12713.7452 -154.0979 454424.3885 8.4135 10.0169 LDB: ============= START OF LOAD BALANCING ============== 16353.7 LDB: ============== END OF LOAD BALANCING =============== 16353.7 SMD 716300 -7.59191 -12.4044 0.310426 0 0 -727.941 PRESSURE: 716300 -11032.7 272.625 210.715 272.625 -11907.8 -310.105 213.296 -313.835 -13415.7 GPRESSURE: 716300 1039.47 348.94 64.7863 161.57 620.802 -358.246 140.186 -190.614 -907.482 PRESSAVG: 716300 619.895 145.122 126.112 145.122 714.597 -34.4191 129.32 -43.4224 -1204.57 GPRESSAVG: 716300 622.417 150.92 132.581 152.677 699.928 -34.0372 117.033 -44.8955 -1199.09 ENERGY: 716300 6258.7611 12177.6310 5035.6705 261.3594 -113328.6880 1177.8888 2.3131 0.0000 34922.9764 -53492.0878 305.9734 -88415.0643 -53306.7086 307.3483 -12118.7153 250.9298 454757.1423 43.3072 41.0861 LDB: ============= START OF LOAD BALANCING ============== 16356 LDB: TIME 16356 LOAD: AVG 1.56887 MAX 1.62247 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28847 LDB: TIME 16356 LOAD: AVG 1.56887 MAX 1.62247 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28847 LDB: ============== END OF LOAD BALANCING =============== 16356 SMD 716400 -7.19762 -12.3181 0.0314932 0 0 -631.388 PRESSURE: 716400 -11610.8 384.695 -225.461 384.695 -11904.7 8.13574 -220.521 1.11449 -13495.9 GPRESSURE: 716400 579.819 89.479 -224.456 -14.5454 751.599 -69.7597 -272.529 -121.644 -1147.72 PRESSAVG: 716400 664.77 87.856 92.4139 87.856 640.847 -13.3776 98.4291 -17.5347 -1274.97 GPRESSAVG: 716400 657.685 70.9073 96.5599 77.4623 650.339 -17.6798 106.473 -11.2791 -1287.27 ENERGY: 716400 6345.7300 12215.3670 5033.8357 241.8224 -114001.6053 1396.2852 3.7197 0.0000 35249.5604 -53515.2850 308.8347 -88764.8454 -53322.5908 307.5776 -12337.1548 61.2316 453687.8730 10.2141 6.9193 SMD 716500 -6.79773 -12.6208 -0.041901 0 0 -606.239 PRESSURE: 716500 -11439.7 96.1459 57.3844 96.1459 -11933.2 185.062 65.0532 172.661 -13210.4 GPRESSURE: 716500 624.89 -20.9891 15.3905 -83.2956 494.292 163.799 139.63 168.223 -1159.83 PRESSAVG: 716500 513.954 -58.1462 189.426 -58.1462 666.824 21.3713 196.173 16.3897 -1190.31 GPRESSAVG: 716500 521.065 -49.5942 171.682 -64.1371 652.081 32.2155 202.915 -3.99646 -1187.58 ENERGY: 716500 6296.1833 12202.8521 5037.4932 255.0373 -113567.7241 1189.5154 3.0041 0.0000 35134.2262 -53449.4125 307.8242 -88583.6387 -53264.6017 308.2692 -12194.4466 -13.5499 454664.5817 -3.1770 -4.8126 SMD 716600 -6.97336 -12.6628 0.379909 0 0 -753.121 PRESSURE: 716600 -11958.3 166.609 -32.7399 166.609 -11447.7 -341.391 -33.8064 -353.891 -13535.2 GPRESSURE: 716600 479.063 44.116 220.146 14.3122 745.168 17.833 99.0713 4.75814 -1460.81 PRESSAVG: 716600 539.938 12.6751 108.958 12.6751 642.33 -17.4964 114.424 -30.1114 -1232.35 GPRESSAVG: 716600 543.379 11.2336 126.725 31.9239 643.981 -26.8241 114.62 -16.6165 -1229.58 ENERGY: 716600 6394.5991 12222.0261 5012.5892 245.1884 -113550.9025 1202.6517 2.5117 0.0000 34964.6756 -53506.6607 306.3387 -88471.3363 -53328.8603 307.7098 -12313.7528 -78.8609 455253.2098 -16.6946 -14.0732 SMD 716700 -6.87756 -12.516 0.371575 0 0 -750.573 PRESSURE: 716700 -11303.1 -270.086 149.899 -270.086 -11332.5 -132.017 151.938 -141.284 -12902.8 GPRESSURE: 716700 858.799 -252.775 206.452 -175.454 899.686 -78.9855 66.3378 -93.2787 -819.042 PRESSAVG: 716700 528.079 95.9711 183.009 95.9711 651.501 -27.8195 186.416 -41.5318 -1234.34 GPRESSAVG: 716700 526.548 95.8312 175.772 93.1089 659.37 -17.3095 177.582 -38.5469 -1238.75 ENERGY: 716700 6292.0165 12220.7045 5022.6069 244.1899 -113816.1156 1400.5396 2.6232 0.0000 35044.8542 -53588.5808 307.0412 -88633.4350 -53404.0683 307.4871 -11846.1243 313.1476 454055.9296 -18.2544 -17.6098 SMD 716800 -7.33265 -12.6722 0.348647 0 0 -742.955 PRESSURE: 716800 -11134.6 -204.828 173.103 -204.828 -11478.6 -27.7003 175.883 -34.8638 -12767.9 GPRESSURE: 716800 741.712 43.9047 12.6678 -138.206 522.411 48.7632 -29.505 -7.73685 -755.395 PRESSAVG: 716800 603.873 -14.6149 54.2749 -14.6149 613.773 -4.57708 55.8401 -11.7516 -1153.04 GPRESSAVG: 716800 603.316 -2.90221 53.0037 -23.9536 615.924 -15.5565 50.3191 -11.7446 -1155.99 ENERGY: 716800 6423.8948 12199.4841 5062.9930 245.5296 -113274.1515 1060.3237 4.5818 0.0000 34769.4159 -53507.9285 304.6280 -88277.3444 -53319.3471 306.7771 -11793.6801 169.5759 454842.2360 21.5340 21.0821 SMD 716900 -7.07452 -12.7533 0.514737 0 0 -801.001 PRESSURE: 716900 -11931.3 -71.4594 -210.464 -71.4594 -11724.4 -209.497 -209.924 -223.972 -14077.1 GPRESSURE: 716900 235.272 87.3378 -224.344 79.6054 370.865 -215.208 -103.43 -288.05 -1783.96 PRESSAVG: 716900 638.731 -37.8395 70.6384 -37.8395 571.73 -73.1245 71.345 -88.365 -1222.33 GPRESSAVG: 716900 644.36 -46.0412 64.449 -38.4327 570.854 -75.1996 77.7514 -93.6963 -1217.82 ENERGY: 716900 6408.1275 12054.7227 5022.8478 256.7787 -113261.5068 949.8571 3.2870 0.0000 35037.3149 -53528.5711 306.9752 -88565.8860 -53340.9283 307.2603 -12577.6075 -392.6091 455455.8312 -3.9550 -0.8685 SMD 717000 -7.25042 -12.643 0.82871 0 0 -910.422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 717000 -12025 137.171 361.912 137.171 -11715.7 4.57168 357.356 -18.9232 -13285.1 GPRESSURE: 717000 491.153 21.4326 164.528 -13.189 662.136 -105.886 146.616 -9.47116 -1128.03 PRESSAVG: 717000 533.004 -41.8647 49.7988 -41.8647 660.346 -56.9152 45.3886 -75.6915 -1260.62 GPRESSAVG: 717000 525.811 -31.5133 56.7808 -42.9562 670.769 -57.9139 54.0198 -75.0833 -1257.63 TIMING: 717000 CPU: 16363.2, 0.0227261/step Wall: 16363.2, 0.0227261/step, 33.3505 hours remaining, 176.097656 MB of memory 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 6336.2519 12129.7983 4962.9859 248.9346 -113450.8268 1166.5363 3.9306 0.0000 35055.8502 -53546.5390 307.1376 -88602.3892 -53363.1192 307.0437 -12341.9448 8.4199 454469.4956 -22.4218 -20.3491 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 -7.07925 -12.7104 0.516136 0 0 -802.182 PRESSURE: 717100 -11935 -414.819 45.5934 -414.819 -12220.7 -199.12 48.7335 -211.139 -13668.5 GPRESSURE: 717100 324.297 -362.405 54.3789 -168.641 158.843 -101.237 -32.3108 -174.235 -1562.12 PRESSAVG: 717100 628.498 -25.8583 110.796 -25.8583 596.817 -37.3295 111.655 -55.416 -1243.89 GPRESSAVG: 717100 623.354 -28.3394 109.464 -27.232 590.9 -26.5785 104.624 -60.5573 -1243.49 ENERGY: 717100 6390.5339 12186.8528 5024.7021 227.5958 -113339.1266 983.7616 1.3320 0.0000 35095.0800 -53429.2684 307.4813 -88524.3484 -53244.8573 306.4575 -12608.0648 -359.6612 454974.2791 -6.1902 -9.7470 SMD 717200 -7.05964 -12.6534 0.130792 0 0 -668.663 PRESSURE: 717200 -11313.3 -75.575 391.398 -75.575 -11846 27.6886 399.884 15.3535 -13729.9 GPRESSURE: 717200 653.933 -73.3444 284.699 10.1688 583.512 69.9577 331.057 -142.807 -1447.42 PRESSAVG: 717200 771.221 -84.7413 163.591 -84.7413 578.236 -23.7426 171.699 -35.1493 -1330.79 GPRESSAVG: 717200 766.278 -91.4298 172.399 -75.8074 575.896 -25.3487 171.729 -31.188 -1336.1 ENERGY: 717200 6459.8173 12118.2282 4998.3435 234.8202 -113378.3732 1079.6605 1.3068 0.0000 35082.6138 -53403.5829 307.3720 -88486.1967 -53230.6530 307.8369 -12296.4105 -69.9909 454603.5253 6.2223 2.0246 SMD 717300 -7.45181 -12.1739 0.225565 0 0 -701.934 PRESSURE: 717300 -11471.5 -5.63247 155.898 -5.63247 -11709.1 359.497 158.337 352.831 -13782 GPRESSURE: 717300 751.496 47.337 106.008 31.3928 557.555 137.12 256.88 79.7902 -1479.34 PRESSAVG: 717300 726.731 -80.6962 169.91 -80.6962 659.904 -37.4876 177.187 -47.3871 -1344.79 GPRESSAVG: 717300 733.133 -79.3719 161.916 -81.8568 656.412 -46.9964 174.589 -48.2584 -1344.07 ENERGY: 717300 6393.2971 12181.1660 5067.6306 255.5606 -113209.0644 1023.7394 0.8566 0.0000 34988.4650 -53298.3490 306.5472 -88286.8141 -53115.3849 307.2842 -12320.8653 -56.7647 455204.7127 13.9498 15.1582 SMD 717400 -7.40507 -12.1777 -0.120602 0 0 -582.025 PRESSURE: 717400 -11149.1 144.681 -480.763 144.681 -11331.3 407.201 -481.274 405.26 -13748.1 GPRESSURE: 717400 807.731 114.789 -348.473 193.787 808.413 216.865 -343.877 176.551 -1372.81 PRESSAVG: 717400 747.298 33.5972 -17.0633 33.5972 630.526 21.7342 -16.3323 15.7709 -1373.52 GPRESSAVG: 717400 749.319 32.1906 -22.2321 39.9168 628.186 31.1419 -10.7341 5.89979 -1376.3 ENERGY: 717400 6352.0260 12240.6762 5026.2362 237.0021 -113393.1163 1126.5654 0.7105 0.0000 35071.7849 -53338.1150 307.2772 -88409.8998 -53146.2452 307.8020 -12076.1744 81.1132 454674.8436 1.4352 0.4017 SMD 717500 -7.30439 -12.0243 0.193398 0 0 -691.454 PRESSURE: 717500 -11198.5 -133.905 185.034 -133.905 -11636.4 76.0933 182.285 73.3627 -13654.4 GPRESSURE: 717500 607.857 47.3188 -40.0746 -107.804 401.395 -52.4307 91.1115 126.477 -1580.11 PRESSAVG: 717500 759.556 72.3609 -44.1483 72.3609 515.231 4.23623 -46.2018 2.42319 -1332.68 GPRESSAVG: 717500 754.841 66.63 -31.9919 70.1866 524.109 8.03265 -47.7648 11.2529 -1329.65 ENERGY: 717500 6364.4883 12217.3519 4957.0588 233.8468 -113027.0441 912.0357 1.2717 0.0000 34934.7664 -53406.2245 306.0767 -88340.9909 -53220.2321 306.7755 -12163.1058 -190.2860 455078.6105 -19.2986 -16.9010 SMD 717600 -7.45694 -12.156 0.0311183 0 0 -635.427 PRESSURE: 717600 -11049.2 133.215 -190.343 133.215 -11165.3 -335.763 -191.969 -353.406 -13184.4 GPRESSURE: 717600 807.879 -74.0474 -295.509 -72.3421 875.066 -105.794 -197.48 -205.641 -1027.78 PRESSAVG: 717600 692.91 14.8665 18.7055 14.8665 620.083 5.14631 17.2088 -5.38935 -1291.98 GPRESSAVG: 717600 701.638 19.5839 17.9413 9.55877 609.161 -6.18368 17.3345 -4.69029 -1278.67 ENERGY: 717600 6393.8718 12130.1249 4997.7863 225.3216 -113492.6392 1332.5371 2.2652 0.0000 35076.1116 -53334.6207 307.3151 -88410.7324 -53148.6977 307.2043 -11799.6071 218.3879 454247.5875 7.0042 10.7099 SMD 717700 -7.4485 -12.0601 0.527106 0 0 -808.078 PRESSURE: 717700 -10732.7 -150.427 5.95817 -150.427 -11851.3 34.9489 0.425049 17.4557 -13050.7 GPRESSURE: 717700 1105.13 28.8314 36.1694 -181.645 731.492 135.423 122.054 36.2729 -809.661 PRESSAVG: 717700 666.127 54.4765 -51.195 54.4765 649.186 -22.9879 -52.3332 -42.9512 -1297.43 GPRESSAVG: 717700 670.001 45.8567 -50.1835 61.0943 656.455 -24.4975 -50.7976 -43.7154 -1309.35 ENERGY: 717700 6424.7371 12173.4259 5032.1331 239.8049 -113813.7042 1504.7657 2.4399 0.0000 35155.8326 -53280.5651 308.0135 -88436.3977 -53098.6960 307.9716 -11878.2233 342.3193 454634.4917 5.9612 5.7019 SMD 717800 -7.51689 -12.1904 0.213649 0 0 -699.532 PRESSURE: 717800 -10799.8 585.924 182.439 585.924 -12049.2 -232.617 171.096 -252.174 -13851.9 GPRESSURE: 717800 865.556 407.894 29.5903 247.659 410.6 -92.158 11.5652 -341.403 -1497.57 PRESSAVG: 717800 778.769 -46.2254 77.4158 -46.2254 713.356 1.73073 70.047 -13.4111 -1357.63 GPRESSAVG: 717800 771.887 -37.6499 84.2192 -62.8355 712.696 6.49089 56.9443 -10.1291 -1349.82 ENERGY: 717800 6312.3881 12353.2527 5044.7133 244.7222 -113532.4406 1212.2828 2.0869 0.0000 35073.8978 -53289.0969 307.2957 -88362.9947 -53106.1897 307.8207 -12233.6628 -73.8043 454560.4074 44.8330 44.9212 SMD 717900 -7.66525 -11.8551 0.318661 0 0 -736.359 PRESSURE: 717900 -11382.8 244.229 94.849 244.229 -11337.2 78.0882 86.4034 50.8324 -13725.1 GPRESSURE: 717900 912.333 175.734 20.5764 219.994 824.482 55.3116 -7.34398 -20.423 -1251.04 PRESSAVG: 717900 668.9 -28.5237 -2.54289 -28.5237 620.246 40.4836 -10.118 22.5752 -1360.21 GPRESSAVG: 717900 669.812 -18.2398 -10.729 -25.6911 616.698 45.0438 7.8601 5.60644 -1368.74 ENERGY: 717900 6358.2240 12284.3821 4991.5691 258.1546 -113590.9878 1307.3434 3.4676 0.0000 35087.4597 -53300.3873 307.4145 -88387.8470 -53114.7083 308.1862 -12148.3558 161.9260 454373.9926 -23.6889 -27.4086 SMD 718000 -7.48593 -11.7638 -0.0847266 0 0 -596.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 718000 -11755.7 337.78 14.4 337.78 -11481.1 -6.85319 6.12462 -44.3761 -13645.6 GPRESSURE: 718000 575.951 222.565 9.10337 183.722 953.254 183.118 -64.027 -53.2931 -1036.7 PRESSAVG: 718000 609.711 69.451 86.4827 69.451 669.913 88.2918 79.8161 54.1777 -1299.43 GPRESSAVG: 718000 614.036 65.0693 89.4787 90.1336 666.853 88.3751 71.3846 60.5157 -1302.66 TIMING: 718000 CPU: 16386, 0.0227944/step Wall: 16386, 0.0227944/step, 33.4445 hours remaining, 176.097656 MB of memory 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 6360.0600 12297.1127 5014.2011 235.4887 -113382.2133 1192.9238 4.3990 0.0000 35097.5053 -53180.5227 307.5025 -88278.0280 -52995.4346 308.6204 -12294.1243 164.1676 453686.9287 -6.6005 -7.2573 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 -7.42846 -11.9783 -0.134219 0 0 -579.726 PRESSURE: 718100 -12035.1 471.039 231.972 471.039 -11935.1 208.351 226.061 177.431 -13849 GPRESSURE: 718100 348.03 277.811 -78.3268 327.646 294.465 123.273 55.9048 140.267 -1508.58 PRESSAVG: 718100 562.247 128.792 88.6481 128.792 628.422 89.4809 80.9682 54.9934 -1183.29 GPRESSAVG: 718100 552.701 135.337 84.2389 103.912 630.734 89.0312 91.6218 68.1749 -1178.59 ENERGY: 718100 6354.0580 12244.8234 5044.8056 246.9499 -113464.6219 1227.5433 3.0727 0.0000 35170.9520 -53172.4170 308.1460 -88343.3690 -52992.9099 307.9427 -12606.4201 -288.6935 455027.7340 2.4581 1.6158 SMD 718200 -7.1712 -12.03 0.270728 0 0 -720.75 PRESSURE: 718200 -11162.1 -29.8714 12.6568 -29.8714 -11079.7 235.715 14.5599 206.866 -13648.1 GPRESSURE: 718200 856.513 8.63249 -187.76 -66.7667 781.742 168.704 141.361 68.6663 -1457 PRESSAVG: 718200 794.529 93.923 85.4045 93.923 546.644 35.9398 85.5134 6.46618 -1300.5 GPRESSAVG: 718200 799.257 78.0537 82.2713 107.47 547.371 30.2314 80.4857 6.05344 -1299.12 ENERGY: 718200 6404.5867 12125.2212 5025.2507 231.7638 -113350.7492 1187.6008 3.0687 0.0000 35207.4094 -53165.8479 308.4654 -88373.2574 -52984.6821 309.2968 -11963.3239 60.4168 454132.8546 13.5576 15.8346 SMD 718300 -7.33515 -12.136 0.366797 0 0 -754.471 PRESSURE: 718300 -11005.3 117.926 9.87042 117.926 -11301.5 307.235 7.64018 278.429 -13532.7 GPRESSURE: 718300 1085.73 101.768 -9.19099 -67.8708 933.353 400.027 -97.8168 160.583 -1193.6 PRESSAVG: 718300 738.004 19.9509 42.9351 19.9509 554.705 148.677 45.7769 117.081 -1256.08 GPRESSAVG: 718300 737.589 22.892 46.894 24.0153 566.469 150.748 42.3446 108.034 -1257.8 ENERGY: 718300 6470.7749 12175.1837 5053.0958 248.2637 -113246.4859 1040.7249 3.2969 0.0000 35163.9249 -53091.2211 308.0844 -88255.1460 -52908.2925 308.1988 -11946.5178 275.1600 454423.7649 12.2085 15.4187 SMD 718400 -7.28227 -12.2894 0.471218 0 0 -791.094 PRESSURE: 718400 -11055.6 20.6381 286.391 20.6381 -11307.5 549.035 292.37 514.944 -13553.1 GPRESSURE: 718400 762.119 194.968 279.648 116.171 955.942 409.193 230.201 187.556 -1397.2 PRESSAVG: 718400 676.545 50.9063 109.014 50.9063 602.754 87.4247 109.483 57.3683 -1330.19 GPRESSAVG: 718400 672.884 59.4457 106.375 44.628 601.435 92.2571 111.277 63.3562 -1328.24 ENERGY: 718400 6471.8324 12238.5335 5053.8593 226.2507 -113326.2585 1264.5453 3.9626 0.0000 34916.7114 -53150.5633 305.9185 -88067.2747 -52966.8112 308.7809 -11972.0672 106.9539 455596.0281 -16.9644 -17.9742 SMD 718500 -7.14426 -12.7965 0.396886 0 0 -765.619 PRESSURE: 718500 -11115.4 -178.062 190.723 -178.062 -11620.6 134.496 193.03 101.362 -13460.6 GPRESSURE: 718500 499.912 -95.7716 150.584 -41.2787 753.134 -86.8928 -37.259 86.8702 -1402.7 PRESSAVG: 718500 608.68 68.538 154.492 68.538 649.392 126.611 158.515 92.8257 -1337.99 GPRESSAVG: 718500 609.87 60.7091 149.286 73.1568 645.783 117.113 155.306 95.1688 -1336.4 ENERGY: 718500 6406.3536 12295.3422 5026.6582 241.0451 -113159.9292 1005.6717 4.3618 0.0000 35023.6956 -53156.8010 306.8558 -88180.4966 -52970.3146 308.2384 -12065.5577 -49.8838 455601.7292 -26.6399 -26.9171 SMD 718600 -7.02314 -12.6448 0.634422 0 0 -848.485 PRESSURE: 718600 -11795.6 -140.71 536.916 -140.71 -12548.1 -17.5257 540.385 -26.4789 -13706.9 GPRESSURE: 718600 395.236 -45.8211 268.126 -293.179 281.354 -170.612 250.976 -16.1063 -1415.04 PRESSAVG: 718600 667.194 -77.6254 140.862 -77.6254 606.224 33.4974 143.766 8.57952 -1243.73 GPRESSAVG: 718600 673.125 -71.7091 144.481 -76.2901 609.591 36.6866 148.303 1.23331 -1245.61 ENERGY: 718600 6408.0192 12259.5691 5056.1735 235.1760 -113272.4739 1119.2897 1.4809 0.0000 35101.9416 -53090.8238 307.5414 -88192.7654 -52908.8517 308.5175 -12683.5265 -246.1502 456201.0406 9.8973 12.3694 SMD 718700 -7.20913 -12.7388 0.249656 0 0 -715.167 PRESSURE: 718700 -11275.8 -111.536 578.433 -111.536 -12048.4 140.802 579.436 130.08 -13618.6 GPRESSURE: 718700 1077.1 -178.684 489.949 -26.7814 731.124 71.6625 247.618 -1.42318 -1162.65 PRESSAVG: 718700 654.712 -106.998 89.3894 -106.998 604.583 -47.1678 92.3206 -56.3953 -1287.5 GPRESSAVG: 718700 650.368 -109.97 82.3534 -111.275 601.315 -41.7421 84.6188 -52.461 -1296.89 ENERGY: 718700 6374.3536 12277.5830 5077.7446 234.8416 -113444.3447 1282.6204 1.2731 0.0000 35061.0209 -53134.9075 307.1829 -88195.9284 -52945.4920 309.0742 -12314.2881 215.1917 455477.8758 -9.4015 -15.0689 SMD 718800 -6.88524 -12.8492 0.0669241 0 0 -652.034 PRESSURE: 718800 -11287.7 -390.084 436.471 -390.084 -11433.3 110.608 440.203 96.9136 -13678.1 GPRESSURE: 718800 851.172 -143.028 502.275 -147.251 652.018 123.375 299.571 -28.5303 -1180.3 PRESSAVG: 718800 700.99 -48.8248 127.167 -48.8248 621.565 73.9506 132.974 61.1468 -1307.85 GPRESSAVG: 718800 694.485 -46.1087 134.835 -51.886 610.798 77.1409 128.876 69.6477 -1299.89 ENERGY: 718800 6301.3670 12289.3932 5070.6850 257.2444 -113382.6013 1288.3100 1.8237 0.0000 35164.5333 -53009.2447 308.0898 -88173.7780 -52826.7348 308.9647 -12133.0202 107.6290 455608.0400 4.9005 1.7992 SMD 718900 -6.99725 -12.9183 0.0794592 0 0 -656.736 PRESSURE: 718900 -11411.6 -153.16 371.569 -153.16 -11731 180.102 372.798 171.969 -12974.6 GPRESSURE: 718900 372.505 39.8083 243.604 -90.9417 380.972 5.81789 249.807 -101.669 -1095.57 PRESSAVG: 718900 716.009 -72.3121 42.1769 -72.3121 599.445 -49.9975 41.2604 -57.4747 -1362.29 GPRESSAVG: 718900 722.635 -71.6826 47.3813 -63.4898 595.946 -56.5122 53.4555 -66.9893 -1363.31 ENERGY: 718900 6252.1491 12224.4455 5066.2156 249.7897 -113239.6751 1125.4434 1.2284 0.0000 35328.6666 -52991.7368 309.5278 -88320.4035 -52808.0892 309.1830 -12039.0759 -114.0315 455424.4529 -15.6128 -14.9104 SMD 719000 -7.10319 -12.6733 0.388338 0 0 -764.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 719000 -10942 54.3796 385.275 54.3796 -11814.5 -71.1641 388.203 -76.9825 -13075.4 GPRESSURE: 719000 889.323 73.3481 158.446 78.275 456 -201.767 83.8156 -248.417 -1172.38 PRESSAVG: 719000 698.469 16.9162 227.421 16.9162 594.584 41.7723 230.086 31.6471 -1277.72 GPRESSAVG: 719000 699.287 12.3457 221.95 10.7948 608.149 38.9445 224.461 31.2493 -1282.95 TIMING: 719000 CPU: 16408.9, 0.0228836/step Wall: 16408.9, 0.0228836/step, 33.569 hours remaining, 176.097656 MB of memory 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 6345.2520 12116.5732 5158.3541 248.6300 -113486.8138 1163.4364 1.0663 0.0000 35334.2823 -53119.2194 309.5770 -88453.5017 -52925.4074 309.7090 -11943.9849 57.6471 454584.3655 5.1125 8.1628 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 -7.1457 -12.8704 0.448863 0 0 -785.76 PRESSURE: 719100 -12080.9 58.1366 272.658 58.1366 -12540.2 -143.44 274.395 -156.02 -13758 GPRESSURE: 719100 -41.5827 34.8344 56.5962 -9.70547 -173.785 -160.924 34.9954 -11.3687 -1670.54 PRESSAVG: 719100 694.125 -65.6156 181.845 -65.6156 536.125 -99.2254 180.923 -109.646 -1182.37 GPRESSAVG: 719100 689.944 -76.0471 177.941 -55.8998 533.217 -87.371 179.428 -113.434 -1184.69 ENERGY: 719100 6349.7251 12205.0573 5043.0505 247.6186 -113094.3264 923.3949 1.5871 0.0000 35223.2871 -53100.6059 308.6045 -88323.8929 -52911.1595 309.0216 -12793.0477 -628.6360 455789.7993 15.9594 12.8220 SMD 719200 -6.8955 -12.803 0.536372 0 0 -816.507 PRESSURE: 719200 -10946 -1.65847 225.624 -1.65847 -11655 -83.9864 228.339 -86.3514 -12949.3 GPRESSURE: 719200 1084.04 0.438149 139.731 -116.993 596.62 21.5391 -32.655 -35.9708 -803.122 PRESSAVG: 719200 744.835 21.8342 182.02 21.8342 495.548 -28.3239 185.206 -32.0438 -1279.81 GPRESSAVG: 719200 751.159 38.8942 184.2 6.08164 491.322 -39.9271 186.356 -14.291 -1271.4 ENERGY: 719200 6301.8755 12244.2450 5065.3153 248.2589 -113058.5970 1031.2970 0.7111 0.0000 35060.0653 -53106.8288 307.1745 -88166.8941 -52924.9946 309.4886 -11850.0862 292.5129 454289.0280 -13.1406 -9.6411 SMD 719300 -7.10093 -12.7305 0.681082 0 0 -867.126 PRESSURE: 719300 -11807.5 277.637 60.1811 277.637 -11729.9 -147.224 63.173 -147.427 -13615.7 GPRESSURE: 719300 567.033 191.326 -113.985 162.003 390.068 -13.0586 -43.0312 -14.0547 -1591.91 PRESSAVG: 719300 796.625 11.1954 188.45 11.1954 487.566 -41.6069 188.903 -42.6351 -1321.7 GPRESSAVG: 719300 790.457 3.79952 188.067 10.5285 491.455 -40.8264 189.204 -56.9938 -1312.1 ENERGY: 719300 6399.4552 12117.9155 5077.0560 257.0732 -113347.9231 1052.9238 0.9981 0.0000 35181.3064 -53261.1950 308.2367 -88442.5014 -53085.4100 308.2719 -12384.3396 -211.6026 454255.8787 -12.5026 -10.0631 SMD 719400 -6.98683 -12.6812 0.680882 0 0 -867.404 PRESSURE: 719400 -11558.2 85.688 181.168 85.688 -11658.6 -349.279 185.381 -355.016 -13498.2 GPRESSURE: 719400 668.967 -13.6427 28.6544 71.6967 436.519 25.5546 14.0547 -21.9028 -1167.83 PRESSAVG: 719400 690.255 137.585 117.562 137.585 568.929 -65.1212 122.206 -66.7445 -1239.45 GPRESSAVG: 719400 689.047 147.324 126.343 138.898 570.784 -65.6102 125.548 -52.6172 -1243.63 ENERGY: 719400 6279.8580 12243.7153 5090.9417 255.0687 -113465.5661 1121.1585 2.3288 0.0000 35224.3370 -53248.1582 308.6137 -88472.4952 -53057.6429 308.0869 -12238.3095 -20.7812 454640.1063 6.5765 5.3996 SMD 719500 -6.81593 -12.6563 0.388643 0 0 -766.229 PRESSURE: 719500 -11675.1 57.4145 582.509 57.4145 -11781.4 -178.774 585.628 -187.095 -13571.6 GPRESSURE: 719500 406.563 -134.974 321.95 -4.65548 594.248 -180.934 401.766 -146.935 -1480.2 PRESSAVG: 719500 642.862 93.9663 164.063 93.9663 651.555 -130.352 166.157 -135.098 -1251.48 GPRESSAVG: 719500 649.119 80.3501 156.7 95.6751 655.358 -127.589 164.305 -145.377 -1257.19 ENERGY: 719500 6334.6232 12245.6654 5011.3091 251.9688 -113433.5514 1139.6553 1.8090 0.0000 35328.8895 -53119.6310 309.5298 -88448.5205 -52932.3562 309.3033 -12342.7104 -159.7978 454493.2760 14.3122 15.7636 SMD 719600 -6.95731 -12.5295 0.185349 0 0 -695.953 PRESSURE: 719600 -11891.6 85.3092 351.329 85.3092 -12600.5 186.869 357.35 177.858 -13913.3 GPRESSURE: 719600 462.839 75.786 166.189 -3.89961 53.7467 189.071 182.224 155.642 -1615.63 PRESSAVG: 719600 824.479 48.2205 99.3052 48.2205 589.914 3.58896 104.526 -7.29445 -1371.22 GPRESSAVG: 719600 821.983 47.1745 105.029 45.961 580.872 0.401794 108.846 -8.72014 -1375.99 ENERGY: 719600 6416.4430 12183.7255 5022.9006 236.7556 -113580.1984 1025.2647 3.0295 0.0000 35488.3318 -53203.7476 310.9267 -88692.0794 -53017.8654 309.2506 -12801.8269 -366.3475 454373.8731 14.3919 8.9540 SMD 719700 -6.91469 -12.4657 0.486643 0 0 -800.969 PRESSURE: 719700 -11481.7 -117.307 421.261 -117.307 -11820.7 -451.814 426.28 -461.3 -13785.3 GPRESSURE: 719700 571.752 -119.555 95.2571 -112.82 524.991 -157.454 136.792 -218.727 -1689.38 PRESSAVG: 719700 767.84 95.7914 84.0233 95.7914 589.227 -136.339 93.1718 -142.84 -1290.29 GPRESSAVG: 719700 759.164 89.5168 84.8949 107.211 586.771 -134.114 89.2887 -142.86 -1282.05 ENERGY: 719700 6377.7675 12224.3283 5072.6850 243.5709 -113252.9128 961.1668 3.3712 0.0000 35140.2542 -53229.7690 307.8771 -88370.0232 -53037.8630 308.6472 -12362.5780 -197.5453 455158.7660 22.2596 21.2949 SMD 719800 -7.15761 -12.6425 0.451448 0 0 -789.09 PRESSURE: 719800 -10921.2 -193.844 286.552 -193.844 -11213.8 -234.399 284.007 -247.148 -13236.8 GPRESSURE: 719800 1126.26 -133.151 86.8846 -188.233 1218.46 -91.2272 326.319 -125.832 -740.824 PRESSAVG: 719800 711.528 12.349 171.157 12.349 548.05 -220.314 173.109 -229.256 -1249.64 GPRESSAVG: 719800 717.686 23.2809 167.267 8.50998 555.969 -225.803 171.896 -225.365 -1246.27 ENERGY: 719800 6423.0410 12196.5900 5046.8842 257.3624 -113671.4267 1381.2714 2.9386 0.0000 35058.2359 -53305.1034 307.1585 -88363.3393 -53125.0749 308.8810 -11790.6070 534.6312 454028.7677 3.3139 9.1271 SMD 719900 -7.13015 -12.8473 0.419647 0 0 -778.39 PRESSURE: 719900 -10917.4 126.548 447.984 126.548 -11531.2 -326.349 458.365 -337.502 -13636 GPRESSURE: 719900 1189.22 38.0241 369.333 121.434 661.902 -219.416 217.085 -146.183 -1290.53 PRESSAVG: 719900 645.984 -42.2148 198.949 -42.2148 632.52 -111.902 206.126 -124.523 -1331.24 GPRESSAVG: 719900 654.814 -41.506 196.047 -42.4638 632.514 -108.857 199.201 -130.652 -1334.49 ENERGY: 719900 6283.5491 12240.8846 5066.1945 238.2198 -113434.8996 1104.3972 2.8435 0.0000 35168.7965 -53330.0144 308.1271 -88498.8109 -53143.8492 308.4485 -12028.1936 186.8663 455723.9085 -17.5786 -15.7216 SMDTITLE: TS CURRENT_POSITION FORCE SMD 720000 -7.29826 -12.569 0.446726 0 0 -788.144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 720000 -11315.1 -131.492 550.057 -131.492 -11918.7 -281.097 556.581 -293.79 -12954.2 GPRESSURE: 720000 786.689 -83.0305 302.477 -192.911 492.891 -242.027 216.021 -296.827 -829.325 PRESSAVG: 720000 661.716 43.0661 170.226 43.0661 652.686 -192.437 177.861 -205.909 -1294.5 GPRESSAVG: 720000 656.825 40.51 154.474 32.4032 652.808 -198.791 178.024 -200.566 -1291.61 TIMING: 720000 CPU: 16431.7, 0.0228446/step Wall: 16431.7, 0.0228446/step, 33.5055 hours remaining, 176.097656 MB of memory 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 6365.1758 12272.8019 5005.1798 238.9922 -113681.0580 1414.1416 2.9898 0.0000 35043.6102 -53338.1668 307.0303 -88381.7770 -53150.6451 308.2379 -12062.6437 150.0851 455605.9310 6.6332 6.0090 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 -7.34843 -12.5659 0.311859 0 0 -741.639 PRESSURE: 720100 -12263.4 100.017 250.485 100.017 -12273.1 -396.43 261.803 -415.886 -14011.4 GPRESSURE: 720100 183.793 -101.826 269.357 -174.051 300.072 -359.621 141.659 -397.701 -1862.69 PRESSAVG: 720100 668.492 44.3488 193.557 44.3488 646.055 -161.73 202.266 -178.982 -1275.8 GPRESSAVG: 720100 673.415 35.4591 206.922 57.3285 643.707 -163.514 204.708 -175.188 -1282.87 ENERGY: 720100 6392.7721 12297.1414 5079.4529 244.9843 -113470.3488 1211.0860 4.8284 0.0000 35043.1505 -53196.9332 307.0263 -88240.0837 -53008.5430 308.6027 -12849.3248 -459.6093 456917.2259 12.9151 11.4186 SMD 720200 -7.17689 -12.6972 0.194701 0 0 -701.287 PRESSURE: 720200 -11382.1 -44.4615 71.7396 -44.4615 -12019.7 -587.798 82.2155 -604.957 -13039.5 GPRESSURE: 720200 879.594 -130.977 36.6736 -68.9088 732.34 -606.378 139.394 -606.03 -700.585 PRESSAVG: 720200 492.625 18.0745 97.1472 18.0745 748.695 -119.704 108.048 -135.987 -1051.52 GPRESSAVG: 720200 487.774 24.9602 104.818 12.8161 751.513 -116.181 112.3 -142.629 -1059.34 ENERGY: 720200 6321.7082 12318.5311 5048.6524 261.9099 -113445.3342 1168.4455 3.2675 0.0000 35149.1533 -53173.6663 307.9550 -88322.8196 -52983.2087 308.0926 -12147.0775 303.7829 455724.4439 63.2650 59.9814 LDB: ============= START OF LOAD BALANCING ============== 16444.9 LDB: ============== END OF LOAD BALANCING =============== 16444.9 SMD 720300 -7.21992 -12.7599 0.558908 0 0 -828.158 PRESSURE: 720300 -11904.1 107.965 351.233 107.965 -12063.4 166.581 359.963 156.392 -13184.1 GPRESSURE: 720300 255.918 -59.3728 228.618 280.429 529.544 166.92 195.468 213.814 -942.578 PRESSAVG: 720300 598.019 -75.6083 124.23 -75.6083 516.115 -200.051 135.392 -216.263 -1137.53 GPRESSAVG: 720300 600.049 -69.2046 116.2 -75.2032 507.277 -200.634 130.021 -208.953 -1141.96 ENERGY: 720300 6326.9023 12217.4811 5055.0374 238.8251 -113589.7894 1128.7798 3.2459 0.0000 35476.4940 -53143.0238 310.8230 -88619.5178 -52962.1925 308.8283 -12383.8808 -52.3717 455154.9023 -7.7997 -11.5434 LDB: ============= START OF LOAD BALANCING ============== 16447.2 LDB: TIME 16447.2 LOAD: AVG 1.562 MAX 1.60916 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28287 LDB: TIME 16447.2 LOAD: AVG 1.562 MAX 1.60916 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28287 LDB: ============== END OF LOAD BALANCING =============== 16447.2 SMD 720400 -7.08107 -12.7976 0.253888 0 0 -722.543 PRESSURE: 720400 -12380.6 -186.568 59.2529 -186.568 -11371.2 -394.645 73.1004 -412.98 -13242.2 GPRESSURE: 720400 -94.2168 -99.357 -96.6543 -205.047 566.89 -213.683 -110.714 -414.066 -1328.42 PRESSAVG: 720400 533.411 -38.4393 68.0071 -38.4393 602.739 -42.4119 78.1015 -58.481 -1171.05 GPRESSAVG: 720400 531.814 -39.8398 72.2887 -35.3442 598.703 -30.8345 78.8277 -72.9842 -1163.63 ENERGY: 720400 6410.6357 12316.3560 5027.4624 250.1517 -113276.5340 845.1904 5.1302 0.0000 35231.6216 -53189.9860 308.6776 -88421.6076 -53003.3426 309.3246 -12331.3232 -285.2501 456607.4376 -11.6342 -11.0366 SMD 720500 -7.21217 -12.6629 0.527343 0 0 -817.887 PRESSURE: 720500 -11446.3 -256.822 -0.357983 -256.822 -10653.6 -251.857 18.3294 -271.293 -12958 GPRESSURE: 720500 688.653 -10.9572 -18.1826 -61.0118 1004.88 -117.296 195.075 -292.084 -921.767 PRESSAVG: 720500 559.534 -92.6616 75.9342 -92.6616 779.841 -80.8382 92.0412 -98.4691 -1256.75 GPRESSAVG: 720500 566.092 -85.2149 74.7177 -94.0321 782.962 -81.6899 94.1408 -102.076 -1255.84 ENERGY: 720500 6488.1821 12323.3896 4989.6243 253.1328 -113666.7088 1185.7386 5.3255 0.0000 35213.7718 -53207.5442 308.5212 -88421.3160 -53028.9131 309.2783 -11685.9520 257.2556 455187.8060 27.5417 31.0703 SMD 720600 -7.07242 -12.7832 0.214186 0 0 -709.445 PRESSURE: 720600 -11397.9 -313.621 190.42 -313.621 -10654.1 -511.216 207.682 -531.391 -13731.9 GPRESSURE: 720600 596.564 -275.736 205.58 -137.591 954.988 -555.611 246.642 -481.153 -1559.73 PRESSAVG: 720600 530.91 -26.0382 -27.659 -26.0382 794.387 -128.257 -9.83115 -145.371 -1427.9 GPRESSAVG: 720600 535.301 -29.4992 -22.5622 -38.7195 798.17 -132.31 -11.954 -141.474 -1420.29 ENERGY: 720600 6451.2380 12260.8713 4977.5025 247.9763 -113621.4903 1298.7786 3.8499 0.0000 35240.7103 -53140.5634 308.7572 -88381.2737 -52948.4712 309.2284 -11927.9811 -2.7257 455562.0276 -34.2024 -28.9388 SMD 720700 -7.00023 -12.6081 0.206343 0 0 -707.068 PRESSURE: 720700 -11430.2 64.4549 89.3958 64.4549 -11322 -472.652 97.3823 -488.895 -13238.8 GPRESSURE: 720700 726.744 185.529 153.291 54.2109 718.404 -560.882 127.343 -424.171 -904.48 PRESSAVG: 720700 511.165 54.6805 94.0886 54.6805 818.365 -96.0959 108.712 -115.733 -1301.96 GPRESSAVG: 720700 501.221 43.4068 99.0272 68.172 825.581 -87.5157 109.417 -114.874 -1305.69 ENERGY: 720700 6346.6960 12170.0302 5053.9588 253.6517 -113250.1193 1000.2267 3.2086 0.0000 35194.8516 -53227.4956 308.3554 -88422.3472 -53040.8439 308.9595 -11997.0017 180.2227 455252.0139 9.1916 7.0376 SMD 720800 -7.50615 -12.6226 0.10146 0 0 -670.98 PRESSURE: 720800 -11339.8 -35.0972 243.671 -35.0972 -11513.9 24.8889 258.031 8.31264 -13446.7 GPRESSURE: 720800 933.001 56.6292 229.17 -160.25 770.429 -96.5934 272.181 -116.744 -1175.44 PRESSAVG: 720800 557.724 -43.4485 21.1774 -43.4485 699.909 -122.77 30.9971 -137.991 -1282.75 GPRESSAVG: 720800 562.379 -39.9041 10.9908 -34.8556 703.371 -135.228 41.4572 -128.632 -1285.82 ENERGY: 720800 6387.0229 12281.5395 5028.6017 267.8433 -113778.0425 1454.5749 4.4897 0.0000 35250.5724 -53103.3982 308.8436 -88353.9705 -52924.8635 308.6647 -12100.1648 175.9967 454542.5483 -8.3711 -6.6897 SMD 720900 -7.60933 -12.3157 0.445765 0 0 -790.937 PRESSURE: 720900 -12429.8 108.567 -166.226 108.567 -12060.5 -251.222 -147.05 -264.903 -13822.7 GPRESSURE: 720900 -129.803 114.728 -249.955 48.2591 85.0903 -233.658 -226.763 -117.645 -1531.34 PRESSAVG: 720900 602.869 51.0097 -16.7374 51.0097 700.264 -0.84206 0.329681 -14.8258 -1308.94 GPRESSAVG: 720900 604.048 48.0027 -13.7615 39.9828 695.742 6.57892 -13.058 -25.2372 -1312.82 ENERGY: 720900 6414.4386 12224.5375 4968.9383 243.7187 -113201.2998 896.2604 4.7545 0.0000 35351.8744 -53096.7773 309.7311 -88448.6517 -52909.7394 309.0593 -12770.9811 -525.3516 455837.5605 -1.9360 -4.3423 SMD 721000 -7.33933 -12.717 -0.142239 0 0 -587.015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 721000 -12177.5 -171.937 116.189 -171.937 -11822.8 -115.633 126.364 -134.143 -14137.4 GPRESSURE: 721000 232.807 -50.7249 30.1937 130.973 689.266 74.5589 168.516 -50.1974 -1453.39 PRESSAVG: 721000 520.395 -1.82612 28.235 -1.82612 692.226 -82.6074 40.4933 -99.0262 -1124.78 GPRESSAVG: 721000 510.771 2.23837 24.9927 4.26117 688.872 -79.728 42.2882 -92.9691 -1109.43 TIMING: 721000 CPU: 16454.5, 0.0227546/step Wall: 16454.5, 0.0227546/step, 33.3671 hours remaining, 176.097656 MB of memory 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 6465.9996 12339.6898 5059.4744 243.6296 -113428.1653 1109.7762 4.4307 0.0000 35119.3823 -53085.7828 307.6942 -88205.1651 -52899.1792 308.7507 -12712.5676 -177.1068 455367.7884 29.2805 30.0711 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 -7.02336 -12.3917 0.143587 0 0 -686.657 PRESSURE: 721100 -11512.1 33.7187 271.128 33.7187 -11849.9 -238.901 290.402 -256.842 -14095.6 GPRESSURE: 721100 586.404 -150.049 218.058 27.0974 642.522 -183.114 215.05 -163.563 -1693.51 PRESSAVG: 721100 447.687 -55.1141 83.9445 -55.1141 693.407 2.44413 98.6726 -16.8971 -1215.99 GPRESSAVG: 721100 450.896 -67.6975 85.5239 -65.5397 700.614 -7.95472 97.9808 -11.2903 -1224.03 ENERGY: 721100 6394.2419 12327.4574 5016.3786 227.7047 -113566.0862 1229.5609 5.9094 0.0000 35216.4564 -53148.3768 308.5447 -88364.8333 -52962.9398 308.8196 -12485.9043 -154.8621 455558.0285 -24.9648 -24.1734 SMD 721200 -6.88088 -12.6111 -0.08601 0 0 -607.243 PRESSURE: 721200 -11512.5 -34.4895 261.492 -34.4895 -11270.4 19.0081 279.843 5.44678 -13268.8 GPRESSURE: 721200 713.518 -49.4068 215.404 6.0872 675.706 33.8536 35.8636 -56.089 -1201.71 PRESSAVG: 721200 536.05 -16.3078 -15.0839 -16.3078 584.965 -38.932 1.86537 -54.7169 -1114.45 GPRESSAVG: 721200 530.607 -10.7026 -16.1428 -17.0417 581.844 -37.9822 11.6414 -69.4709 -1125.12 ENERGY: 721200 6473.2306 12285.2389 4991.7687 234.9745 -113472.7192 1158.2031 3.8278 0.0000 35075.0894 -53250.3861 307.3061 -88325.4755 -53071.7559 308.9402 -12017.2299 62.5031 455865.2872 2.1893 -4.2235 SMD 721300 -7.06003 -12.2477 0.323625 0 0 -749.896 PRESSURE: 721300 -11882.8 -37.4648 -160.112 -37.4648 -11108.3 -296.496 -149.272 -307.802 -13263.7 GPRESSURE: 721300 608.31 98.0381 -122.956 9.86522 1095.47 -234.67 -24.0763 -328.235 -1212.88 PRESSAVG: 721300 520.712 -30.1461 19.0033 -30.1461 591.139 -50.0446 35.3788 -60.6761 -1114.34 GPRESSAVG: 721300 523.001 -25.139 23.176 -24.7646 592.669 -50.3607 43.5809 -55.4864 -1106.96 ENERGY: 721300 6325.5260 12188.8625 5072.8251 251.7068 -113957.9168 1570.6498 1.9443 0.0000 35412.2897 -53134.1126 310.2605 -88546.4024 -52947.9917 309.0960 -12084.9200 163.6351 454883.0710 -0.8298 2.9022 SMD 721400 -6.81826 -12.3953 0.554664 0 0 -830.505 PRESSURE: 721400 -11767.7 10.3298 -122.927 10.3298 -12064.3 -219.59 -104.549 -234.772 -13255.1 GPRESSURE: 721400 535.055 -92.1662 -57.7808 -144.01 555.517 -312.935 -40.1052 -143.901 -1269.51 PRESSAVG: 721400 633.504 2.7023 133.308 2.7023 728.61 -49.2322 147.105 -61.467 -1372.42 GPRESSAVG: 721400 638.65 5.8019 132.143 4.9683 725.674 -50.5004 140.09 -58.9319 -1369.9 ENERGY: 721400 6405.0285 12192.4900 5026.4339 249.8916 -113554.7274 1241.7069 3.0173 0.0000 35360.5826 -53075.5766 309.8074 -88436.1591 -52888.2172 310.1485 -12362.3674 -59.6448 454747.7390 -3.4370 -1.8592 SMD 721500 -6.88198 -12.5336 0.554244 0 0 -830.706 PRESSURE: 721500 -11668.2 6.34697 120.345 6.34697 -11956.6 25.6237 141.442 10.5609 -13082.6 GPRESSURE: 721500 598.142 90.7975 174.197 32.1316 286.046 108.332 103.521 -60.8542 -1179.58 PRESSAVG: 721500 592.166 -56.4652 3.09974 -56.4652 703.687 -45.6617 25.7089 -61.2421 -1238.92 GPRESSAVG: 721500 585.143 -55.8236 4.42663 -50.7802 699.058 -49.6905 20.0514 -64.9949 -1242.89 ENERGY: 721500 6358.2669 12231.7050 5027.7293 243.3339 -113365.8606 1001.6751 4.1899 0.0000 35389.5178 -53109.4425 310.0609 -88498.9604 -52915.3304 309.2718 -12235.8001 -98.4636 455291.8716 18.9774 13.7696 SMD 721600 -6.95317 -12.5954 0.436749 0 0 -790.236 PRESSURE: 721600 -12103.5 258.974 91.8125 258.974 -11810.9 236.007 106.136 211.632 -14039.4 GPRESSURE: 721600 3.87223 195.074 128.058 341.161 419.708 151.356 78.2975 120.293 -1734.13 PRESSAVG: 721600 613.499 -12.9247 55.9153 -12.9247 666.182 -25.3723 74.6441 -47.2827 -1233.65 GPRESSAVG: 721600 617.195 -12.5254 53.9137 -28.0096 666.585 -22.1605 84.7313 -47.101 -1236.5 ENERGY: 721600 6416.7005 12361.0153 5070.4442 230.8616 -113196.0433 897.0732 3.4677 0.0000 35138.5216 -53077.9593 307.8619 -88216.4809 -52891.9535 308.8085 -12651.2727 -436.8488 455836.2742 15.3453 15.7587 SMD 721700 -6.75144 -12.3741 0.489588 0 0 -808.94 PRESSURE: 721700 -10921.4 -461.194 -94.8034 -461.194 -10911.1 -245.732 -86.4976 -272.569 -12896.8 GPRESSURE: 721700 1298.6 -114.913 -46.8084 -143.312 1262.63 -262.042 -115.869 -91.0173 -684.718 PRESSAVG: 721700 549.101 -32.0288 21.8357 -32.0288 633.468 -27.4332 32.5957 -52.3822 -1257.26 GPRESSAVG: 721700 543.222 -38.4037 27.6084 -20.9826 646.919 -19.2472 25.4712 -44.3222 -1250.05 ENERGY: 721700 6296.1583 12214.2069 5068.3192 253.6231 -113472.9668 1394.9311 4.2662 0.0000 35227.6769 -53013.7851 308.6430 -88241.4620 -52826.7501 309.3313 -11576.4325 625.5043 455277.1778 -24.8964 -19.9699 SMD 721800 -6.55293 -12.1758 0.322899 0 0 -751.38 PRESSURE: 721800 -11863.9 -136.197 -50.1441 -136.197 -11487.5 -237.523 -44.7469 -249.763 -13969 GPRESSURE: 721800 318.921 42.3029 -72.7551 -121.033 651.924 -135.13 32.2563 -126.68 -1859.68 PRESSAVG: 721800 553.763 -0.763537 -54.601 -0.763537 688.103 101.246 -47.203 80.2174 -1238.3 GPRESSAVG: 721800 559.234 6.97554 -50.9269 -1.41963 671.172 98.2622 -49.5052 71.569 -1239.59 ENERGY: 721800 6380.1445 12237.2965 5008.2267 249.7671 -113332.0713 1187.1951 2.4979 0.0000 35286.6791 -52980.2645 309.1599 -88266.9435 -52784.9469 309.7307 -12440.1295 -296.2788 455708.5300 1.1897 -3.0622 SMD 721900 -6.95167 -12.1524 0.153604 0 0 -692.916 PRESSURE: 721900 -11955.9 188.164 21.1959 188.164 -11063.5 -382.269 31.73 -396.144 -13684.1 GPRESSURE: 721900 301.668 157.978 -0.231969 120.978 910.95 -308.849 -165.888 -274.345 -1519.41 PRESSAVG: 721900 519.908 5.92271 37.1866 5.92271 676.372 21.864 48.391 8.83024 -1242.89 GPRESSAVG: 721900 524.874 12.7563 30.8131 1.97059 679.252 21.6254 52.8142 4.066 -1242.88 ENERGY: 721900 6404.5701 12270.3797 5053.3690 247.2875 -113309.9945 1045.3137 3.3041 0.0000 35250.7154 -53035.0550 308.8448 -88285.7704 -52846.0908 308.9737 -12234.5189 -102.2649 455896.4590 -15.5373 -12.9191 SMD 722000 -7.0671 -12.3994 -0.139564 0 0 -591.418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 722000 -11719 -70.1846 -327.676 -70.1846 -11512.3 -95.6231 -324.03 -107.753 -13097 GPRESSURE: 722000 394.651 -46.9682 -53.247 -16.1608 531.201 -213.126 -171.636 -46.2941 -958.537 PRESSAVG: 722000 480.54 9.74362 33.0364 9.74362 700.823 -40.648 40.9976 -54.4549 -1129.31 GPRESSAVG: 722000 485.156 0.293398 26.8034 11.9414 704.135 -44.9307 46.2595 -47.0209 -1136.54 TIMING: 722000 CPU: 16477.2, 0.0227568/step Wall: 16477.2, 0.0227568/step, 33.3639 hours remaining, 176.097656 MB of memory 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 6378.9906 12328.8570 5034.5961 247.4583 -113382.4192 1194.5675 2.6873 0.0000 35169.4319 -53025.8306 308.1327 -88195.2625 -52843.7805 309.1071 -12109.4349 -10.8950 455600.6268 17.3522 17.5835 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 -6.85031 -12.3242 0.393228 0 0 -776.855 PRESSURE: 722100 -11501.3 -118.45 -285.116 -118.45 -12118.7 -43.5142 -276.573 -48.793 -12939.8 GPRESSURE: 722100 693.674 25.7834 -232.956 -76.2658 46.5349 -102.63 39.0803 -33.3481 -1151.93 PRESSAVG: 722100 592.213 31.9355 37.3068 31.9355 569.046 -86.058 43.0191 -95.1025 -1221.13 GPRESSAVG: 722100 580.329 24.05 43.5059 37.3753 574.105 -75.9339 45.6331 -90.6767 -1212.01 ENERGY: 722100 6293.6032 12155.6994 5071.9707 278.0935 -113079.0473 946.0153 3.3116 0.0000 35219.3601 -53110.9935 308.5701 -88330.3536 -52915.8262 307.9278 -12186.6341 -137.2414 455730.8041 -19.9565 -19.1930 SMD 722200 -6.79643 -12.5671 0.426192 0 0 -788.653 PRESSURE: 722200 -11646.4 -12.9291 -4.73944 -12.9291 -12030.9 157.381 11.4891 157.372 -13255.6 GPRESSURE: 722200 518.248 36.3521 180.707 -158.91 440.695 103.929 226.278 143.629 -1430.07 PRESSAVG: 722200 683.313 -35.7346 -28.0896 -35.7346 574.011 -144.343 -13.5711 -146.742 -1252.95 GPRESSAVG: 722200 693.85 -28.7963 -30.2543 -43.1999 570.586 -156.385 -20.6071 -154.063 -1258.82 ENERGY: 722200 6439.6667 12237.2691 5062.5489 252.5728 -113469.2624 1241.0165 3.0202 0.0000 35135.3964 -53097.7720 307.8345 -88233.1683 -52911.4607 308.3509 -12310.9434 -157.0436 456428.3950 1.4589 1.8711 SMD 722300 -6.86991 -12.2406 0.442159 0 0 -794.548 PRESSURE: 722300 -11689.8 -94.9534 -164.027 -94.9534 -11649.8 -86.4971 -149.224 -83.9797 -13325.6 GPRESSURE: 722300 598.216 -123.442 -28.2121 -39.9978 621.612 45.3131 46.0849 -190.81 -1078.54 PRESSAVG: 722300 679.577 -152.545 -10.7763 -152.545 611.496 -62.3176 4.80546 -59.9428 -1295.23 GPRESSAVG: 722300 671.735 -157.364 -13.1292 -151.151 617.211 -50.6186 -0.493102 -52.1544 -1287.81 ENERGY: 722300 6351.7354 12241.6325 5066.3564 284.7237 -113488.5327 1253.6614 2.7330 0.0000 35216.0635 -53071.6268 308.5412 -88287.6903 -52884.4701 309.1420 -12221.7118 47.0952 456080.1038 -1.3848 0.3797 SMD 722400 -6.82449 -12.2141 0.191415 0 0 -707.788 PRESSURE: 722400 -11466.1 -335.509 156.673 -335.509 -11850.8 6.04033 169.395 -2.06458 -13366.5 GPRESSURE: 722400 862.982 -67.5529 51.6117 -235.875 667.95 77.7892 103.387 -5.95522 -970.991 PRESSAVG: 722400 681.09 -126.11 81.7473 -126.11 702.834 111.198 94.3126 108.913 -1309.01 GPRESSAVG: 722400 672.603 -121.193 88.4942 -131.263 699.682 98.3034 93.2799 102.032 -1303.66 ENERGY: 722400 6402.8225 12199.9325 5034.8369 246.1982 -113559.4449 1424.8773 2.4270 0.0000 35102.9233 -53145.4272 307.5500 -88248.3505 -52958.4607 308.7832 -12227.8050 186.6470 455660.0483 24.9731 22.8756 SMD 722500 -7.15235 -11.853 0.335005 0 0 -758.018 PRESSURE: 722500 -11436.2 -237.119 251.447 -237.119 -11486.9 14.901 254.14 14.9863 -13539.3 GPRESSURE: 722500 529.68 93.1475 14.3667 -140.711 884.196 11.5128 39.6327 80.6464 -1171.83 PRESSAVG: 722500 571.6 -64.932 57.3255 -64.932 781.038 15.8623 65.5616 12.156 -1414.26 GPRESSAVG: 722500 575.075 -67.661 47.4717 -61.4882 780.655 19.2732 74.6057 19.9905 -1422.26 ENERGY: 722500 6310.4974 12195.7066 5082.4894 256.4185 -113681.0717 1458.9486 0.9639 0.0000 35277.9571 -53098.0903 309.0835 -88376.0474 -52907.6921 309.1043 -12154.1291 80.6825 456387.4827 -20.5418 -22.1766 SMD 722600 -7.0984 -11.9761 0.262653 0 0 -733.23 PRESSURE: 722600 -11478.6 -154.661 375.519 -154.661 -11333.4 -48.4249 370.846 -54.6757 -13864 GPRESSURE: 722600 214.141 48.4627 243.477 -4.59364 849.248 -117.27 -29.2874 -125.19 -1338.66 PRESSAVG: 722600 481.059 -86.9857 176.483 -86.9857 719.433 9.89833 177.555 8.21256 -1211.96 GPRESSAVG: 722600 484.489 -96.6203 182.352 -84.2221 711.359 22.7647 171.837 2.71845 -1209.82 ENERGY: 722600 6263.5775 12233.0893 5074.7316 252.3082 -113452.2410 1168.7691 1.9914 0.0000 35326.2216 -53131.5522 309.5064 -88457.7738 -52942.6166 308.2070 -12225.3577 -91.7558 456410.4780 -3.8210 -4.6567 SMD 722700 -6.60193 -12.1957 0.157768 0 0 -697.141 PRESSURE: 722700 -10907.8 136.121 265.516 136.121 -11912.1 -366.556 255.645 -381.502 -12904.8 GPRESSURE: 722700 831.083 85.2896 337.924 17.0381 335.565 -380.538 383.446 -265.462 -1070.66 PRESSAVG: 722700 602.747 9.30785 124.394 9.30785 734.55 -21.822 117.411 -32.8554 -1234.19 GPRESSAVG: 722700 598.915 8.97039 117.488 9.18502 738.602 -31.0314 121.999 -28.6445 -1238.17 ENERGY: 722700 6352.7365 12198.6846 5052.4948 240.5178 -113514.2283 1278.8291 3.2928 0.0000 35141.4591 -53246.2135 307.8876 -88387.6726 -53062.8788 308.1480 -11908.2331 31.9959 455558.8728 34.3682 33.1156 SMD 722800 -7.17051 -11.9982 -0.0690695 0 0 -618.686 PRESSURE: 722800 -10527.7 291.89 34.7119 291.89 -10683.5 187.495 29.0713 182.92 -12782.6 GPRESSURE: 722800 1159.64 182.844 7.80262 233.74 1182.91 7.03895 77.6278 66.4322 -700.958 PRESSAVG: 722800 536.38 14.5323 192.193 14.5323 567.247 -58.5907 184.647 -66.0549 -1208.45 GPRESSAVG: 722800 542.599 20.0612 199.476 15.3956 561.446 -63.0509 178.221 -78.8686 -1201.74 ENERGY: 722800 6348.9497 12206.9111 5073.8665 252.4590 -113937.6923 1677.7157 2.4666 0.0000 35048.6625 -53326.6612 307.0746 -88375.3237 -53146.7048 308.3291 -11331.2377 547.1970 454576.9965 -34.9400 -32.5636 SMD 722900 -7.41242 -12.1578 0.0886031 0 0 -673.808 PRESSURE: 722900 -11108.8 -208.378 -77.9706 -208.378 -11734.9 -72.7724 -75.3371 -70.7083 -13753.7 GPRESSURE: 722900 401.962 -14.9069 -95.2359 -85.9233 569.692 0.605248 -297.462 50.3159 -1490.54 PRESSAVG: 722900 584.047 -27.7769 139.031 -27.7769 673.184 -18.5506 138.385 -20.9611 -1274.41 GPRESSAVG: 722900 583.156 -29.1574 140.356 -29.8972 683.881 -4.2353 137.046 -13.7108 -1273.82 ENERGY: 722900 6363.9203 12146.9353 5010.5888 241.8191 -113732.9216 1291.1327 3.3144 0.0000 35375.0048 -53300.2062 309.9338 -88675.2110 -53109.9276 308.3907 -12199.1407 -172.9609 455210.9544 -5.7271 -2.2604 SMD 723000 -6.95705 -12.546 0.147939 0 0 -694.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 723000 -12190.6 -208.114 -70.6344 -208.114 -12077.1 -406.567 -67.7237 -409.46 -13764.8 GPRESSURE: 723000 63.8552 -130.242 16.5048 111.263 448.571 -193.271 -18.3864 -196.877 -1305.73 PRESSAVG: 723000 551.099 19.9544 156.213 19.9544 702.764 -66.9906 157.267 -68.0314 -1218.97 GPRESSAVG: 723000 553.924 28.425 149.551 24.497 703.747 -84.3326 160.042 -57.3002 -1219.16 TIMING: 723000 CPU: 16500, 0.0227568/step Wall: 16500, 0.0227568/step, 33.3577 hours remaining, 176.097656 MB of memory 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 6365.8771 12251.9070 5085.9168 233.8245 -113260.2377 1044.2567 3.6988 0.0000 34970.2990 -53304.4579 306.3880 -88274.7569 -53120.4419 308.6370 -12677.5192 -264.4337 455193.4380 11.6300 12.8383 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 -7.09625 -12.648 -0.151016 0 0 -591.261 PRESSURE: 723100 -12193.1 276.787 607.957 276.787 -11523 -241.684 611.904 -255.309 -13959.8 GPRESSURE: 723100 213.64 69.1728 300.004 211.244 1075.35 -212.472 268.507 -89.7105 -1276.61 PRESSAVG: 723100 518.06 -9.37372 206.485 -9.37372 749.293 -104.583 211.063 -113.53 -1237.69 GPRESSAVG: 723100 518.712 -3.0827 204.053 -28.8401 744.606 -100.357 212.678 -130.552 -1236.06 ENERGY: 723100 6410.5968 12262.4249 5036.5362 240.5835 -113531.4213 1227.3452 3.1253 0.0000 35106.6220 -53244.1874 307.5824 -88350.8094 -53063.5223 308.4389 -12558.6095 4.1265 455209.3520 9.8875 9.0871 SMD 723200 -7.48507 -12.4833 -0.38267 0 0 -511.133 PRESSURE: 723200 -11791.3 144.472 190.497 144.472 -12063.7 -645.985 196.393 -664.85 -14109.7 GPRESSURE: 723200 635.758 -74.4777 174.691 192.853 755.583 -408.144 255.799 -475.235 -1481.04 PRESSAVG: 723200 562.23 50.2437 139.279 50.2437 762.817 -195.918 144.628 -212.529 -1308.68 GPRESSAVG: 723200 564.219 35.5497 155.085 59.4023 750.088 -186.069 135.577 -214.121 -1302.89 ENERGY: 723200 6409.8783 12322.2201 5027.9587 241.3370 -113544.8694 1151.2462 2.8732 0.0000 35110.8865 -53278.4693 307.6198 -88389.3558 -53093.4489 308.2967 -12654.9291 -29.8980 455048.3710 5.4569 3.8046 SMD 723300 -7.44724 -12.5337 -0.121426 0 0 -602.235 PRESSURE: 723300 -11660.7 463.318 -216.849 463.318 -11613.6 -483.746 -209.453 -497.715 -13609.2 GPRESSURE: 723300 747.355 213.759 -51.9611 272.184 1001.62 -232.025 -100.569 -451.915 -1382.02 PRESSAVG: 723300 631.75 28.8284 132.487 28.8284 673.38 -208.471 139.137 -225.788 -1342.6 GPRESSAVG: 723300 623.496 34.6837 123.579 39.0685 679.461 -210.76 152.91 -218.034 -1354.37 ENERGY: 723300 6288.6614 12240.0042 5106.3904 241.1678 -113593.1457 1258.0272 2.5372 0.0000 35166.4600 -53289.8974 308.1067 -88456.3574 -53101.9538 309.0805 -12294.4944 122.3194 454347.1095 -12.4896 -17.1377 SMD 723400 -7.51733 -12.5305 -0.193712 0 0 -577.47 PRESSURE: 723400 -11659.6 -219.496 -46.2813 -219.496 -11369.9 30.7152 -26.4568 22.6597 -13471.7 GPRESSURE: 723400 497.778 -241.525 151.162 -93.0476 943.834 -73.4419 67.6842 -104.811 -1458.53 PRESSAVG: 723400 617.539 -73.2106 65.7781 -73.2106 747.42 -168.425 78.656 -177.36 -1369.59 GPRESSAVG: 723400 620.563 -71.0707 63.4593 -68.7787 749.802 -167.842 77.9717 -180.531 -1375.28 ENERGY: 723400 6340.1930 12045.3525 5074.1472 247.8593 -113627.1781 1267.9164 2.4670 0.0000 35308.2637 -53340.9790 309.3490 -88649.2427 -53157.5095 308.2806 -12167.0766 -5.6386 455278.9014 -1.5437 -1.6374 SMD 723500 -7.47674 -12.5123 0.0785854 0 0 -672.413 PRESSURE: 723500 -11758.9 -397.69 116.458 -397.69 -11469.1 -433.821 143.367 -445.573 -13650.2 GPRESSURE: 723500 462.466 -372.427 202.005 -405.233 785.31 -440.858 289.924 -369.302 -1785.83 PRESSAVG: 723500 641.21 58.5285 203.72 58.5285 763.759 -170.005 226.692 -178.243 -1398.69 GPRESSAVG: 723500 639.699 57.616 206.547 42.8594 766.996 -179.269 212.487 -175.504 -1403.02 ENERGY: 723500 6248.6428 12282.6737 5068.4343 259.9168 -113367.4956 1038.8168 4.0278 0.0000 35022.9324 -53442.0509 306.8492 -88464.9833 -53257.3390 307.4941 -12292.7542 -179.3530 454558.9363 2.0939 1.2245 SMD 723600 -7.07465 -12.6384 -0.0293127 0 0 -635.277 PRESSURE: 723600 -12018.5 -64.3461 347.051 -64.3461 -11590.6 -316.654 367.707 -338.748 -13452.9 GPRESSURE: 723600 449.275 39.2685 66.9542 59.2548 854.831 -296.978 36.833 -65.7903 -1065.29 PRESSAVG: 723600 544.288 18.5374 76.7397 18.5374 744.567 -157.319 100.993 -171.961 -1265.37 GPRESSAVG: 723600 546.907 25.0228 73.4185 21.9491 749.034 -153.172 102.181 -170.319 -1256.52 ENERGY: 723600 6395.9111 12335.0180 5032.5108 241.4705 -114004.3199 1345.5360 4.2435 0.0000 35210.2332 -53439.3968 308.4902 -88649.6300 -53259.3535 309.1463 -12354.0004 79.6055 454377.2401 7.8268 13.1395 SMD 723700 -7.36074 -12.5249 0.0340752 0 0 -657.645 PRESSURE: 723700 -12464.2 -116.741 -64.7705 -116.741 -11962 -98.0733 -45.8812 -107.813 -13843 GPRESSURE: 723700 205.217 -61.8812 -84.8997 -146.619 377.057 -35.1842 -86.3284 -81.3569 -1610.6 PRESSAVG: 723700 582.476 -52.9702 56.4618 -52.9702 686.579 -145.82 75.1027 -157.601 -1314.12 GPRESSAVG: 723700 582.367 -63.4972 63.433 -48.0134 680.854 -142.963 73.6154 -152.381 -1310.23 ENERGY: 723700 6465.2649 12295.4710 5081.4887 245.7410 -113723.1635 1162.3853 2.5196 0.0000 35009.4518 -53460.8411 306.7310 -88470.2929 -53284.0612 308.3084 -12756.4037 -342.7753 454703.8422 -15.0208 -15.6704 SMD 723800 -6.84851 -12.3942 -0.0700484 0 0 -621.82 PRESSURE: 723800 -12120.4 114.089 18.0849 114.089 -12263.7 -403.721 26.3927 -410.367 -13239.4 GPRESSURE: 723800 548.215 20.5961 -117.391 -11.697 281.739 -159.144 -46.4746 -149.432 -1074.43 PRESSAVG: 723800 514.782 -52.3077 28.3367 -52.3077 665.694 -110.152 39.7245 -117.07 -1149.52 GPRESSAVG: 723800 510.06 -55.47 26.5176 -54.1826 667.865 -119.716 51.2128 -113.659 -1147.45 ENERGY: 723800 6418.4382 12036.4846 5031.2046 245.3022 -113552.8240 1145.1235 1.1401 0.0000 35101.8069 -53573.3238 307.5402 -88675.1307 -53388.5173 308.0866 -12541.1792 -81.4925 454075.5121 10.3196 10.1571 SMD 723900 -7.16106 -12.5393 0.058411 0 0 -666.794 PRESSURE: 723900 -11565.6 -189.389 -77.7935 -189.389 -11425.7 94.2836 -71.9694 87.1562 -13355.1 GPRESSURE: 723900 946.549 -228.211 -69.1111 -166.322 1024.89 172.706 -123.13 58.0465 -898.767 PRESSAVG: 723900 458.342 15.4757 19.7654 15.4757 615.491 -67.1923 26.6662 -73.9165 -1088.46 GPRESSAVG: 723900 461.399 25.69 22.9042 8.94428 622.517 -60.1526 26.2746 -71.8693 -1093.09 ENERGY: 723900 6269.7168 12237.0801 5015.9604 245.3224 -113751.7090 1318.8828 2.7387 0.0000 35050.8352 -53611.1726 307.0936 -88662.0078 -53423.6515 307.2121 -12115.4349 357.5559 454480.0008 -4.8769 -3.0593 SMD 724000 -7.23531 -12.3527 0.306726 0 0 -753.405 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 724000 -10884.1 -55.7138 -115.17 -55.7138 -11936.2 -94.8415 -106.371 -104.971 -13184.7 GPRESSURE: 724000 1174.88 80.7637 127.531 -11.5613 566.505 -225.48 -99.2026 -104.119 -1028.43 PRESSAVG: 724000 585.88 -5.00706 -26.9376 -5.00706 637.775 -20.5955 -18.4498 -27.7657 -1242.77 GPRESSAVG: 724000 584.043 -2.39852 -25.1836 2.4573 633.914 -31.3221 -26.6332 -41.5411 -1240 TIMING: 724000 CPU: 16522.8, 0.0228206/step Wall: 16522.8, 0.0228206/step, 33.4448 hours remaining, 176.097656 MB of memory 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 6287.7472 12330.8982 5081.4298 260.0841 -113905.6687 1415.9075 2.9745 0.0000 34873.3497 -53653.2776 305.5386 -88526.6273 -53471.0196 306.9379 -12001.6598 237.6546 454544.0701 -6.3729 -7.3476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 724000 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 SMD 724100 -7.02066 -12.694 0.247171 0 0 -733.063 PRESSURE: 724100 -12015.6 88.0178 -13.5383 88.0178 -11617.2 -229.351 -3.1356 -246.549 -13771.8 GPRESSURE: 724100 64.8004 169.356 -12.9809 -56.4068 488.607 -169.281 -86.0786 -97.6345 -1464.1 PRESSAVG: 724100 536.38 55.6012 -34.3621 55.6012 740.728 -118.172 -28.4064 -130.378 -1245.77 GPRESSAVG: 724100 526.645 47.0439 -41.3822 62.4713 736.355 -116.591 -22.462 -117.282 -1247.42 ENERGY: 724100 6316.0030 12196.8412 5029.7609 243.9347 -113423.4195 1073.7303 4.3443 0.0000 34851.1727 -53707.6324 305.3443 -88558.8052 -53525.3282 306.7732 -12468.2148 -303.5656 455993.6232 10.4466 5.1920 SMD 724200 -7.21442 -12.5522 0.405284 0 0 -788.338 PRESSURE: 724200 -11941 21.2319 -293.353 21.2319 -11680.3 -284.587 -290.239 -297.805 -13918.1 GPRESSURE: 724200 295.866 175.365 -83.6304 79.193 551.611 -71.3712 -76.3166 -199.662 -1442.53 PRESSAVG: 724200 490.474 8.75208 -39.4563 8.75208 821.997 -84.5957 -34.0902 -99.6874 -1324.02 GPRESSAVG: 724200 500.91 2.25505 -35.3426 2.49248 818.576 -68.7239 -30.1656 -104.258 -1321.77 ENERGY: 724200 6291.4654 12291.2673 5042.0229 241.7706 -113795.4015 1289.3643 4.1008 0.0000 34925.5985 -53709.8116 305.9964 -88635.4101 -53526.6533 306.4807 -12513.1069 -198.3504 454261.1050 -3.8485 -0.7619 LDB: ============= START OF LOAD BALANCING ============== 16536.1 LDB: ============== END OF LOAD BALANCING =============== 16536.1 SMD 724300 -7.46449 -12.3895 0.467748 0 0 -810.385 PRESSURE: 724300 -11537.7 -11.7777 8.84831 -11.7777 -11665.2 -141.246 12.2246 -161.557 -13606 GPRESSURE: 724300 468.561 82.3151 28.5046 -7.43331 563.802 -162.765 184.153 -387.305 -1357.29 PRESSAVG: 724300 531.736 -27.711 -7.62289 -27.711 730.481 -115.219 -4.09099 -133.005 -1350.56 GPRESSAVG: 724300 534.892 -27.8693 -10.2293 -26.072 727.859 -118.162 -1.36064 -138.448 -1356.82 ENERGY: 724300 6292.1517 12182.7223 5086.5430 256.3054 -113560.2699 1147.0299 3.2071 0.0000 34818.9188 -53773.3917 305.0617 -88592.3105 -53596.4503 306.2036 -12269.6255 -108.3082 455015.1213 -29.4469 -31.3554 LDB: ============= START OF LOAD BALANCING ============== 16538.3 LDB: TIME 16538.3 LOAD: AVG 1.56636 MAX 1.61718 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28454 LDB: TIME 16538.3 LOAD: AVG 1.56636 MAX 1.61718 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28454 LDB: ============== END OF LOAD BALANCING =============== 16538.3 SMD 724400 -7.12678 -12.2991 0.313725 0 0 -757.226 PRESSURE: 724400 -11779.5 -63.489 27.1128 -63.489 -11566.1 54.6812 25.7164 34.2264 -13863.1 GPRESSURE: 724400 335.283 78.8092 83.3551 -8.48553 664.701 36.9506 29.5519 -13.024 -1281.56 PRESSAVG: 724400 624.184 -107.194 -16.9114 -107.194 757.219 -190.619 -15.5723 -209.785 -1377.39 GPRESSAVG: 724400 625.18 -105.084 -25.2757 -95.8261 763.361 -204.905 -23.1558 -207.198 -1373.58 ENERGY: 724400 6287.6284 12273.8143 5096.4674 239.9027 -114050.1975 1426.2688 2.2691 0.0000 35018.4071 -53705.4397 306.8095 -88723.8468 -53519.4845 307.2658 -12402.9060 -93.8592 454231.9123 1.3389 4.9853 SMD 724500 -7.46737 -12.0396 0.305372 0 0 -754.671 PRESSURE: 724500 -12106.6 -122.964 -148.075 -122.964 -11544.1 -195.751 -147.285 -219.226 -13918.5 GPRESSURE: 724500 602.721 -92.1893 -212.943 -60.2918 949.391 -206.698 -245.765 3.86845 -1432.61 PRESSAVG: 724500 577.487 -12.5077 26.6879 -12.5077 789.78 -40.6495 26.5878 -62.5083 -1295.27 GPRESSAVG: 724500 582.039 -13.3124 25.412 -27.5125 788.707 -25.772 28.4917 -63.4058 -1294.48 ENERGY: 724500 6279.2933 12204.8107 5040.8367 237.2649 -113920.2936 1497.5499 3.6378 0.0000 34967.1088 -53689.7915 306.3601 -88656.9003 -53506.6646 307.2710 -12523.0778 39.8348 454819.9678 23.9978 25.4228 SMD 724600 -7.17361 -12.3021 -0.0815009 0 0 -620.621 PRESSURE: 724600 -11559.3 -278.186 38.1201 -278.186 -11232.1 96.2094 35.8577 76.7765 -13184.6 GPRESSURE: 724600 842.773 -232.685 118.35 -106.791 1134.68 262.973 101.875 62.724 -790.114 PRESSAVG: 724600 622.645 -78.2829 11.3194 -78.2829 821.185 -11.5797 11.9583 -35.4311 -1464.91 GPRESSAVG: 724600 617.365 -70.0067 17.0323 -69.1296 811.796 -9.3085 4.75573 -30.839 -1469.63 ENERGY: 724600 6230.5932 12197.1259 5053.1174 237.5808 -113647.7544 1189.1612 4.9869 0.0000 34994.0507 -53741.1383 306.5961 -88735.1890 -53556.5325 307.1501 -11991.9910 395.7791 454549.6194 -7.0277 -13.4898 SMD 724700 -7.32097 -11.7104 0.0669224 0 0 -672.53 PRESSURE: 724700 -11224.1 73.6294 -7.83415 73.6294 -11154.9 18.8413 -8.63763 -3.65184 -13618.1 GPRESSURE: 724700 774.27 123.125 -44.1335 -127.896 974.18 42.7641 24.6218 52.7913 -1425.07 PRESSAVG: 724700 575.27 -1.40588 34.5259 -1.40588 744.783 -43.1884 33.2947 -65.7676 -1343.5 GPRESSAVG: 724700 570.322 -9.59818 34.1377 -6.94616 742.94 -48.4127 34.1583 -61.5609 -1338.8 ENERGY: 724700 6268.1319 12090.9387 5063.5296 248.0141 -113583.8174 1275.6794 4.4828 0.0000 34882.4359 -53750.6050 305.6182 -88633.0410 -53568.0049 306.5316 -11999.0047 107.7949 456379.2423 -7.8140 -8.5129 SMD 724800 -7.71218 -11.6239 -0.326279 0 0 -536.281 PRESSURE: 724800 -11857 -76.5816 -382.406 -76.5816 -11676 -249.972 -375.616 -278.518 -13823.4 GPRESSURE: 724800 386.905 -38.1861 -151.075 39.4333 415.95 25.2926 -195.854 135.988 -1751.14 PRESSAVG: 724800 681.38 -18.7423 72.8601 -18.7423 664.651 21.4126 75.6251 -1.88415 -1345.11 GPRESSAVG: 724800 687.312 -15.3083 74.5094 -31.4733 675.164 17.6333 84.2553 -16.8832 -1345.69 ENERGY: 724800 6348.4366 12146.9781 5120.6448 256.3005 -113823.0859 1356.4723 5.8160 0.0000 34859.0468 -53729.3908 305.4133 -88588.4377 -53551.9979 306.0202 -12452.1346 -316.0953 456494.3916 0.3081 5.5964 SMD 724900 -7.77262 -11.5011 -0.33248 0 0 -534.474 PRESSURE: 724900 -11781.5 132.916 -67.0241 132.916 -11614.5 20.1288 -61.3411 -12.1105 -13320.3 GPRESSURE: 724900 472.755 21.5949 109.729 92.6456 506.855 252.313 23.9806 -40.505 -1070.09 PRESSAVG: 724900 575.733 16.0176 45.128 16.0176 698.455 -76.1003 50.3718 -108.636 -1282.06 GPRESSAVG: 724900 573.021 15.4926 41.1443 25.7666 695.894 -70.1838 47.6207 -106.991 -1285.78 ENERGY: 724900 6349.2629 12161.0559 5046.0160 236.0428 -113725.3734 1278.6103 6.1789 0.0000 34964.2180 -53683.9886 306.3347 -88648.2066 -53504.5847 306.7926 -12238.7757 -30.1583 455895.0978 -2.6227 -5.6210 SMD 725000 -8.237 -11.4133 -0.494136 0 0 -478.663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 725000 -12032.5 210.723 150.033 210.723 -12025 99.2589 155.159 65.8157 -13735.8 GPRESSURE: 725000 423.708 197.705 78.0988 8.64792 382.201 -65.3251 58.1826 -222.889 -1434.32 PRESSAVG: 725000 501.309 111.935 143.992 111.935 783.654 -43.547 150.899 -75.9355 -1266.93 GPRESSAVG: 725000 499.352 121.362 148.892 101.528 786.498 -47.4477 145.806 -73.4272 -1262.01 TIMING: 725000 CPU: 16545.6, 0.0227969/step Wall: 16545.6, 0.0227969/step, 33.4037 hours remaining, 176.097656 MB of memory 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 6386.5439 12310.8477 5078.2161 237.6396 -113605.0786 1256.6610 4.1344 0.0000 34705.2899 -53625.7461 304.0662 -88331.0360 -53445.5754 306.7572 -12597.7311 -209.4694 455918.7878 6.0116 7.9452 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 -8.31456 -11.2233 -0.638617 0 0 -428.818 PRESSURE: 725100 -11353.9 106.151 300.249 106.151 -11291.5 -128.821 306.373 -164.276 -13224.9 GPRESSURE: 725100 1068.6 137.384 233.183 235.222 1070.92 -227.956 388.385 -315.317 -790.809 PRESSAVG: 725100 549.441 97.5057 66.4988 97.5057 813.226 52.2241 72.6463 17.4059 -1412.97 GPRESSAVG: 725100 550.19 87.2435 63.4368 111.974 810.674 50.6582 70.5203 21.5727 -1406.95 ENERGY: 725100 6288.2076 12203.5614 5089.0583 235.3244 -114110.4781 1593.5617 4.8791 0.0000 35156.7562 -53539.1295 308.0216 -88695.8857 -53357.7713 307.8585 -11956.7577 449.5692 454119.9914 -16.7664 -15.3616 SMD 725200 -8.77353 -10.9867 -1.02309 0 0 -295.601 PRESSURE: 725200 -12131.2 146.886 -102.379 146.886 -11667.5 131.139 -101.673 94.1086 -13022.9 GPRESSURE: 725200 333.851 -92.6478 -113.169 28.2475 947.493 -78.281 -6.44631 -71.6083 -871.504 PRESSAVG: 725200 608.497 -0.263084 -126.128 -0.263084 874.771 7.29211 -122.884 -30.5752 -1411.55 GPRESSAVG: 725200 606.261 8.74576 -127.175 1.71544 874.294 8.88029 -104.502 -29.06 -1417.27 ENERGY: 725200 6267.8748 12162.7555 5037.5800 246.8453 -113485.9072 1214.4871 5.3970 0.0000 35008.0813 -53542.8864 306.7190 -88550.9677 -53358.6646 307.6784 -12273.8571 136.6130 455082.1386 23.9074 21.0937 SMD 725300 -8.99573 -10.3855 -1.2452 0 0 -218.789 PRESSURE: 725300 -12048.5 22.1815 -220.516 22.1815 -11802.8 39.139 -211.378 -4.88402 -13467 GPRESSURE: 725300 229.072 -88.7617 -103.703 -71.9937 365.673 -89.3109 73.7503 -102.091 -1312.76 PRESSAVG: 725300 532.342 43.0397 -67.3956 43.0397 776.519 66.062 -63.2864 24.314 -1197.88 GPRESSAVG: 725300 526.404 39.9585 -66.3427 35.9919 775.637 64.9882 -72.2708 23.1475 -1197.04 ENERGY: 725300 6333.0098 12245.9475 5079.4584 234.4605 -113583.2176 1116.3554 7.8704 0.0000 35045.9508 -53520.1649 307.0508 -88566.1157 -53332.8061 307.9085 -12439.4350 -239.3367 455165.9674 36.9942 35.0005 SMD 725400 -8.59141 -10.6075 -1.05383 0 0 -285.618 PRESSURE: 725400 -10857.9 -18.4473 139.446 -18.4473 -11549.8 -26.6211 143.126 -61.1326 -12773.6 GPRESSURE: 725400 1025.75 31.7937 -92.7191 -177.58 718.624 57.3061 353.485 -31.8338 -591.627 PRESSAVG: 725400 541.404 85.1683 17.951 85.1683 716.374 -13.5927 25.6112 -54.2098 -1305.81 GPRESSAVG: 725400 539.654 88.1645 18.5382 82.6248 718.076 -8.91317 25.4305 -47.273 -1304.73 ENERGY: 725400 6311.1947 12137.7464 5048.7707 223.9594 -113536.9092 1268.4388 6.5051 0.0000 34962.4268 -53577.8675 306.3190 -88540.2942 -53392.7384 307.7221 -11727.0922 384.2494 454796.1584 -16.0094 -15.6659 SMD 725500 -8.37869 -10.7455 -0.927677 0 0 -329.79 PRESSURE: 725500 -11445.4 120.074 12.9372 120.074 -11553.2 189.263 20.6563 172.183 -13602.5 GPRESSURE: 725500 363.763 129.621 56.262 21.5675 630 -61.9759 33.2723 146.602 -1453.76 PRESSAVG: 725500 535.538 41.8927 -5.11256 41.8927 698.233 -9.07278 -0.799622 -34.4097 -1290.97 GPRESSAVG: 725500 547.39 46.5957 0.351906 53.4979 695.499 -4.87677 -6.38455 -50.2154 -1297.19 ENERGY: 725500 6312.4903 12135.8158 4993.7231 239.8311 -113661.3710 1309.4169 4.6130 0.0000 35031.7355 -53633.7453 306.9263 -88665.4808 -53457.7173 307.1688 -12200.3889 -153.3321 454827.0389 -19.0674 -18.1000 SMD 725600 -8.52993 -10.7124 -0.833483 0 0 -362.86 PRESSURE: 725600 -11236.9 5.35163 47.3374 5.35163 -11694.2 63.8767 57.1701 46.9343 -13494 GPRESSURE: 725600 673.642 19.1015 158.902 -263.041 782.834 -13.872 99.1205 47.4841 -1455.88 PRESSAVG: 725600 664.188 16.3042 35.7341 16.3042 681.33 -19.1498 45.9412 -34.9065 -1358.11 GPRESSAVG: 725600 657.009 20.0527 37.9292 8.6595 685.486 -29.0858 43.4206 -26.7659 -1348.69 ENERGY: 725600 6328.4252 12119.9909 5035.1411 225.5864 -113565.0701 1242.1973 2.5747 0.0000 34977.5876 -53633.5670 306.4519 -88611.1546 -53451.1849 307.4872 -12141.6910 0.1987 454435.9397 -4.1969 -2.0643 SMD 725700 -9.33616 -10.3346 -0.858237 0 0 -354.608 PRESSURE: 725700 -11229.3 131.718 17.3887 131.718 -11109.5 337.197 27.72 310.364 -13993.1 GPRESSURE: 725700 1210.11 190.798 171.589 92.1848 1313.02 174.683 108.537 129.336 -1594.96 PRESSAVG: 725700 717.936 50.9533 118.531 50.9533 783.177 58.0132 128.515 39.0219 -1454.75 GPRESSAVG: 725700 721.919 38.211 115.493 44.3683 788.081 60.7462 135.707 39.4011 -1462.3 ENERGY: 725700 6323.2512 12155.7692 5046.7666 243.4244 -113482.7282 1271.8107 3.0071 0.0000 34867.1346 -53571.5646 305.4841 -88438.6992 -53397.0776 307.0365 -12110.6209 309.3902 454088.5949 15.4531 15.8992 SMD 725800 -9.36545 -9.9645 -0.610303 0 0 -441.086 PRESSURE: 725800 -11461.3 6.23353 -318.225 6.23353 -11433.9 366.952 -319.073 339.431 -13512.5 GPRESSURE: 725800 833.816 263.695 -294.929 174.9 891.339 374.409 -249.248 67.8542 -970.6 PRESSAVG: 725800 678.365 -9.80987 -0.12191 -9.80987 749.673 9.72572 7.40178 -14.841 -1417.18 GPRESSAVG: 725800 674.513 -7.52884 -11.7922 -6.27408 738.36 10.4965 22.2386 -12.5444 -1419.3 ENERGY: 725800 6210.1682 12119.9476 5067.2072 259.8494 -113520.5207 1193.9470 3.8575 0.0000 35157.5956 -53507.9482 308.0290 -88665.5438 -53321.1581 307.3088 -12135.9044 251.5182 454657.8104 3.6195 -2.1418 SMD 725900 -9.19081 -9.81756 -0.536022 0 0 -467.239 PRESSURE: 725900 -11398.4 34.4416 51.0128 34.4416 -11845.7 -149.361 56.3836 -172.638 -13876.3 GPRESSURE: 725900 750.445 232.861 106.58 5.92142 516.953 -44.6458 -9.05715 124.927 -1381.64 PRESSAVG: 725900 605.401 56.0315 -44.4185 56.0315 667.492 54.2649 -41.4412 26.2635 -1288.18 GPRESSAVG: 725900 605.789 54.1129 -40.7321 58.4293 673.255 47.0315 -61.0199 28.2576 -1282.84 ENERGY: 725900 6383.9826 12101.7476 5031.3311 258.8655 -113109.8081 1044.5970 4.8014 0.0000 34823.7342 -53460.7486 305.1039 -88284.4828 -53285.3280 307.4721 -12373.4705 -38.0801 455619.5906 -5.0944 -1.2638 SMD 726000 -8.95738 -10.2752 -0.633971 0 0 -433.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 726000 -11360.6 -82.5328 -328.772 -82.5328 -11238.7 -18.9297 -324.563 -42.0781 -13491.7 GPRESSURE: 726000 473.42 14.5028 -144.749 102.686 859.821 8.3523 -74.3282 -36.9808 -1149.58 PRESSAVG: 726000 606.122 -28.5889 -67.1623 -28.5889 681.731 1.5814 -61.5367 -21.6164 -1244.72 GPRESSAVG: 726000 605.638 -33.4528 -57.5439 -30.8771 682.365 6.03424 -52.1198 -19.6132 -1251.05 TIMING: 726000 CPU: 16568.4, 0.0228036/step Wall: 16568.4, 0.0228036/step, 33.4072 hours remaining, 176.097656 MB of memory 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 6282.9193 12197.1299 5011.5938 262.7796 -113628.2645 1340.2957 3.9795 0.0000 35083.4574 -53446.1093 307.3794 -88529.5668 -53259.4137 307.3076 -12030.3470 61.2209 455098.8767 14.3774 12.3163 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 -8.56611 -10.1707 -0.438419 0 0 -501.84 PRESSURE: 726100 -12168.7 -10.1765 -167.448 -10.1765 -11183.5 33.2964 -159.775 7.21858 -13512.6 GPRESSURE: 726100 -108.219 -148.29 -144.175 116.024 826.33 -24.7751 11.725 -150.479 -1430.84 PRESSAVG: 726100 561.162 31.5825 -32.8879 31.5825 742.743 -43.3262 -25.5084 -67.8262 -1327.53 GPRESSAVG: 726100 566.246 34.5816 -31.7966 38.7469 736.068 -44.8352 -26.7185 -74.3133 -1317.42 ENERGY: 726100 6290.0487 12065.5532 5038.6302 251.3007 -112900.0381 829.1618 3.5790 0.0000 35039.4487 -53382.3158 306.9939 -88421.7646 -53195.6523 307.2728 -12288.2858 -237.5771 455702.8268 -7.8736 -5.0347 SMD 726200 -8.83741 -10.4549 -0.990604 0 0 -310.361 PRESSURE: 726200 -10988.3 213.63 -15.3214 213.63 -10994.4 -175.971 -8.15048 -199.113 -12979.3 GPRESSURE: 726200 887.752 40.7635 68.1066 118.612 1232.69 -29.5936 101.918 -175.386 -878.066 PRESSAVG: 726200 388.544 31.2249 -32.5887 31.2249 768.007 -57.7506 -24.281 -80.4706 -1125.11 GPRESSAVG: 726200 384.4 29.1141 -37.606 26.8194 777.405 -49.4678 -14.5243 -75.5296 -1125.12 ENERGY: 726200 6308.8523 12051.8570 5039.0378 254.2788 -113632.7680 1384.7345 2.9511 0.0000 35209.9940 -53381.0626 308.4881 -88591.0566 -53207.7517 307.7421 -11654.0143 414.1266 454410.5806 10.4791 12.2269 SMD 726300 -8.8877 -10.5833 -1.24857 0 0 -221.094 PRESSURE: 726300 -11920.9 42.9302 173.522 42.9302 -11956.6 -360.745 173.64 -382.249 -12456 GPRESSURE: 726300 458.588 50.7018 135.12 -153.042 318.014 -235.622 267.944 -130.149 -496.518 PRESSAVG: 726300 547.627 12.1441 46.3437 12.1441 728.239 -115.224 50.9681 -138.162 -1239.99 GPRESSAVG: 726300 553.707 15.1835 50.1588 -1.60824 726.08 -119.35 39.798 -131.04 -1246.77 ENERGY: 726300 6392.2794 12217.9256 5062.6470 249.0743 -113667.6118 1249.9521 4.7083 0.0000 35071.5568 -53419.4684 307.2752 -88491.0252 -53242.5914 307.8406 -12111.1524 93.3614 454578.9856 11.9577 11.0049 SMD 726400 -9.2221 -10.5298 -1.10929 0 0 -269.825 PRESSURE: 726400 -12282.5 294.134 -81.4178 294.134 -12380.7 299.117 -73.5305 281.596 -13269.9 GPRESSURE: 726400 228.319 65.1649 -7.11035 -172.076 180.79 134.503 -104.511 205.19 -1112.99 PRESSAVG: 726400 504.712 33.0319 63.5746 33.0319 664.363 -36.0493 68.8946 -55.0655 -1199.14 GPRESSAVG: 726400 500.079 29.6703 55.2513 44.6523 665.924 -36.011 68.1273 -66.8248 -1197.54 ENERGY: 726400 6278.3534 12083.7262 5022.7920 255.2842 -113071.2309 853.4273 4.5680 0.0000 35121.8960 -53451.1836 307.7162 -88573.0796 -53259.9730 307.3738 -12644.3890 -234.6279 456335.9305 -10.0205 -10.5108 SMD 726500 -9.09146 -10.7829 -0.914683 0 0 -337.778 PRESSURE: 726500 -11975.8 273.4 38.4725 273.4 -12058.5 -233.435 43.0922 -242.262 -12804.5 GPRESSURE: 726500 359.276 -73.9387 12.2704 -41.101 449.314 -107.452 130.878 13.2224 -933.013 PRESSAVG: 726500 552.216 77.8741 44.846 77.8741 691.116 130.679 48.8758 116.892 -1224.89 GPRESSAVG: 726500 549.739 87.0238 44.5758 84.3521 691.127 117.564 52.28 130.69 -1228.76 ENERGY: 726500 6254.0689 12229.7417 5061.3886 253.7912 -113100.1601 1194.4257 3.0294 0.0000 34700.8566 -53402.8580 304.0273 -88103.7145 -53215.8063 306.3815 -12279.5950 -41.4740 456689.6276 6.1487 4.0348 SMD 726600 -9.04726 -10.6768 -0.697335 0 0 -413.631 PRESSURE: 726600 -11829.3 202.912 295.072 202.912 -11640.6 -151.414 296.465 -152.436 -13462.8 GPRESSURE: 726600 613.165 -48.6951 255.709 -184.405 1070.15 133.726 263.693 -15.4311 -1095.66 PRESSAVG: 726600 624.855 60.5113 -9.95358 60.5113 593.251 -20.415 -9.4162 -26.1939 -1217.8 GPRESSAVG: 726600 628.055 61.0991 -3.98946 57.3423 594.897 -3.31334 -11.4921 -32.407 -1212.67 ENERGY: 726600 6348.8297 12197.3615 5069.7392 238.5094 -113656.0467 1492.3624 2.5838 0.0000 34931.9829 -53374.6777 306.0523 -88306.6606 -53190.7215 306.7678 -12310.8943 195.8848 455995.8171 0.1036 3.4268 SMD 726700 -9.24624 -10.5661 -0.532405 0 0 -471.274 PRESSURE: 726700 -11969 294.923 36.4105 294.923 -11426.3 -305.861 36.8333 -308.86 -13602.9 GPRESSURE: 726700 380.871 180.235 -82.398 138.358 791.508 -73.9613 11.2224 -238.181 -1369.67 PRESSAVG: 726700 553.681 94.3062 28.8292 94.3062 694.909 49.6147 29.2156 49.0677 -1189.2 GPRESSAVG: 726700 545.789 96.9694 25.1751 91.7885 687.853 50.4977 33.2098 36.3938 -1190.51 ENERGY: 726700 6245.9896 12212.4967 5043.0314 248.7361 -113367.7446 1189.3266 1.2901 0.0000 35034.3125 -53392.5615 306.9489 -88426.8741 -53206.0138 306.1356 -12332.7453 -65.7633 456741.7382 19.7952 14.3768 SMD 726800 -9.44999 -10.4563 -0.725284 0 0 -404.616 PRESSURE: 726800 -11651 7.05542 141.043 7.05542 -12123.9 97.8272 145.215 83.7133 -13179.7 GPRESSURE: 726800 441.268 185.426 190.89 143.564 275.657 88.7628 157.478 -7.61322 -1182.5 PRESSAVG: 726800 487.297 46.5313 -40.2685 46.5313 656.782 84.2466 -38.7076 76.0766 -1226.24 GPRESSAVG: 726800 492.597 38.7348 -38.922 48.3418 658.819 70.9076 -42.9861 87.5479 -1231.88 ENERGY: 726800 6252.6208 12102.7778 5061.0057 261.1601 -113438.2267 1248.3933 2.8968 0.0000 35181.0361 -53328.3360 308.2344 -88509.3722 -53139.2447 307.2530 -12318.1838 -155.1899 456126.4789 -27.3886 -26.8202 SMD 726900 -9.32761 -10.5884 -1.13559 0 0 -262.427 PRESSURE: 726900 -11385.3 -11.7094 195.901 -11.7094 -11213.1 44.2893 198.045 23.1386 -12876 GPRESSURE: 726900 965.295 -30.7093 64.8849 -151.189 938.289 43.4113 -103.808 -89.368 -1060.05 PRESSAVG: 726900 503.669 95.7073 115.072 95.7073 675.618 49.8748 117.31 33.6764 -1178.45 GPRESSAVG: 726900 510.142 89.8233 114.649 108.858 683.011 54.3839 116.756 21.8575 -1183.06 ENERGY: 726900 6383.2935 12082.2614 5039.4334 239.6424 -113542.9076 1464.3311 2.6832 0.0000 35008.0924 -53323.1701 306.7191 -88331.2626 -53145.0755 307.8868 -11824.8046 281.1795 455933.3895 0.2780 3.3638 SMD 727000 -8.82093 -10.5098 -1.29125 0 0 -208.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 727000 -11790.5 394.656 247.734 394.656 -11678.9 209.157 251.82 186.282 -13448.4 GPRESSURE: 727000 261.517 159.358 32.2011 185.429 471.9 228.467 135.996 126.389 -1401.88 PRESSAVG: 727000 459.523 55.3215 31.4202 55.3215 796.121 152.654 32.9157 131.054 -1253.43 GPRESSAVG: 727000 452.804 64.9829 23.7365 36.8677 784.836 157.364 38.7665 136.593 -1247.68 TIMING: 727000 CPU: 16591.3, 0.022944/step Wall: 16591.3, 0.022944/step, 33.6066 hours remaining, 176.097656 MB of memory 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 6342.2186 12182.6311 5013.9697 247.3361 -113769.6806 1482.0070 3.7255 0.0000 35165.9847 -53331.8080 308.1025 -88497.7927 -53154.1235 308.4637 -12305.9230 -222.8218 457164.5836 0.7369 -3.3461 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 -8.94725 -10.8066 -1.12855 0 0 -265.565 PRESSURE: 727100 -10419 -101.374 423.007 -101.374 -11160.2 278.271 430.972 250.182 -12290.8 GPRESSURE: 727100 1562.78 -6.06531 353.365 15.5004 1007.97 90.7546 271.956 84.0163 -606.893 PRESSAVG: 727100 570.113 46.734 62.6036 46.734 690.957 184.377 68.8874 158.723 -1321.19 GPRESSAVG: 727100 566.789 56.2227 64.4534 45.4653 695.946 176.896 65.4595 157.241 -1324.51 ENERGY: 727100 6277.6175 12122.7171 5073.3355 250.6773 -113479.5925 1413.3730 5.2892 0.0000 35039.2858 -53297.2972 306.9924 -88336.5830 -53111.8494 307.5105 -11290.0193 654.6190 456866.0007 -20.0396 -20.5913 SMD 727200 -8.60727 -10.7683 -1.09778 0 0 -276.603 PRESSURE: 727200 -11252.6 211.402 312.764 211.402 -11896.7 237.793 321.198 204.43 -13376.1 GPRESSURE: 727200 701.731 101.23 228.575 -15.0748 287.173 4.03727 285.508 121.208 -1303.06 PRESSAVG: 727200 602.949 36.8011 67.1005 36.8011 643.144 296.081 73.9039 265.268 -1222.32 GPRESSAVG: 727200 611.185 17.1102 76.3528 39.2526 644.765 289.035 77.4039 271.027 -1216.67 ENERGY: 727200 6270.4879 12192.6103 5010.5342 248.9977 -113237.0227 1177.3488 5.5176 0.0000 35064.4122 -53267.1140 307.2126 -88331.5262 -53083.7800 306.6881 -12175.1374 -104.7201 456221.4880 7.9226 13.0935 SMD 727300 -8.64195 -10.6392 -0.807005 0 0 -377.964 PRESSURE: 727300 -11091.9 27.6313 -186.671 27.6313 -12543 333.746 -172.089 318.571 -14365.2 GPRESSURE: 727300 601.406 29.8466 -33.3049 -41.2428 -31.1632 227.041 47.7104 338.771 -1946.46 PRESSAVG: 727300 538.962 96.0196 154.014 96.0196 678.317 122.276 167.803 100.224 -1223.14 GPRESSAVG: 727300 534.182 99.1825 151.042 83.8347 679.633 127.751 167.301 92.807 -1217.26 ENERGY: 727300 6321.6586 12277.4068 5019.3041 245.8997 -113240.3666 988.5453 4.4702 0.0000 35143.3433 -53239.7385 307.9041 -88383.0818 -53050.9293 308.4030 -12666.7007 -458.7408 455719.2993 -1.9552 -1.1481 SMD 727400 -8.57917 -10.8735 -0.872418 0 0 -355.587 PRESSURE: 727400 -12293.5 439.723 31.1923 439.723 -11254.4 670.456 39.2914 653.501 -13835.8 GPRESSURE: 727400 350.156 341.593 273.357 196.454 973.22 473.953 17.5363 518.972 -1416.53 PRESSAVG: 727400 587.702 -9.16175 79.4591 -9.16175 737.45 184.935 88.7943 167.808 -1343.66 GPRESSAVG: 727400 598.907 -0.891914 88.5156 7.24098 734.461 191.386 79.7178 172.255 -1352.53 ENERGY: 727400 6381.6149 12172.7988 5032.2337 256.2113 -113103.5074 1110.9500 3.2307 0.0000 34930.0756 -53216.3923 306.0356 -88146.4680 -53030.1345 307.4911 -12461.2619 -31.0522 456722.4010 -6.1688 -6.3867 SMD 727500 -8.49967 -10.7174 -0.735745 0 0 -403.414 PRESSURE: 727500 -12421.3 326.667 193.535 326.667 -11506 397.954 202.472 386.108 -13568.2 GPRESSURE: 727500 485.393 9.41671 23.8531 34.7108 716.613 172.476 80.4214 143.289 -995.345 PRESSAVG: 727500 466.011 8.76542 85.2845 8.76542 695.86 142.724 96.9062 130.432 -1167.19 GPRESSAVG: 727500 462.975 -1.3457 73.4059 13.3894 693.034 143.947 95.1589 129.022 -1168.21 ENERGY: 727500 6355.6914 12303.0856 5022.4062 258.7022 -113547.8123 1254.2725 4.0003 0.0000 35211.4073 -53138.2469 308.5005 -88349.6542 -52958.0242 307.9212 -12498.5026 68.8870 454912.2465 -1.7739 -4.0653 SMD 727600 -8.56587 -10.8498 -0.939014 0 0 -333.147 PRESSURE: 727600 -11469.4 209.644 -301.337 209.644 -10630.3 359.623 -295.406 343.819 -12862.1 GPRESSURE: 727600 1005.64 29.4691 -302.027 222.411 1299.49 252.264 -138.243 161.784 -796.167 PRESSAVG: 727600 472.63 -33.8532 63.0374 -33.8532 679.021 122.935 70.8977 109.289 -1072.15 GPRESSAVG: 727600 467.001 -22.1513 58.268 -34.0727 676.722 111.031 89.3226 110.896 -1070.44 ENERGY: 727600 6399.6490 12219.7584 5035.8613 219.7457 -113510.6830 1439.8532 4.2866 0.0000 35100.4721 -53091.0566 307.5285 -88191.5287 -52918.5242 308.9862 -11653.9317 502.9888 455784.1534 26.5019 24.4285 SMD 727700 -8.49921 -10.7004 -0.797023 0 0 -382.821 PRESSURE: 727700 -12104.1 44.3412 -92.6251 44.3412 -11158.2 170.717 -90.5628 166.553 -13647.1 GPRESSURE: 727700 180.173 133.656 232.134 -109.541 746.425 175.036 -87.6445 3.58135 -1669.66 PRESSAVG: 727700 457.448 44.1177 30.2676 44.1177 816.226 -25.8475 35.2274 -35.5683 -1232.09 GPRESSAVG: 727700 457.733 43.8912 27.9125 39.358 817.029 -20.0133 26.1604 -31.2585 -1238.93 ENERGY: 727700 6327.4994 12058.6871 5051.0740 247.6124 -113378.1980 1162.5232 3.4322 0.0000 35480.8305 -53046.5391 310.8610 -88527.3696 -52861.9092 309.9379 -12303.1421 -247.6859 455920.1914 13.8621 11.9441 SMD 727800 -8.50788 -10.9651 -0.794664 0 0 -383.988 PRESSURE: 727800 -11744.9 210.281 -173.9 210.281 -11400.8 -180.52 -174.932 -190.684 -13735.6 GPRESSURE: 727800 562.006 90.8196 -9.81882 264.414 663.64 -139.354 67.6332 -48.2996 -1689.63 PRESSAVG: 727800 423.758 105.49 79.1382 105.49 825.572 54.4976 79.6033 49.5672 -1296.96 GPRESSAVG: 727800 430.724 99.0212 86.2528 111.311 820.98 64.1975 73.6665 43.9376 -1292.98 ENERGY: 727800 6459.1861 12309.7452 5091.3966 249.5778 -113484.7379 1135.4799 1.5929 0.0000 35099.9643 -53137.7951 307.5241 -88237.7594 -52956.2435 309.5968 -12293.7617 -154.6610 456362.5926 -15.8764 -13.7584 SMD 727900 -8.45824 -10.932 -1.12495 0 0 -269.595 PRESSURE: 727900 -11761 187.304 -306.294 187.304 -11152.6 -10.6471 -298.581 -24.4813 -13314.9 GPRESSURE: 727900 490.654 133.591 -121.453 172.261 977.999 -10.0626 -205.528 140.101 -1358.63 PRESSAVG: 727900 407.452 70.0204 108.042 70.0204 825.236 -14.4804 110.595 -29.1566 -1149.76 GPRESSAVG: 727900 402.51 65.5812 102.408 74.3662 832.999 -27.6659 111.265 -31.2719 -1143.23 ENERGY: 727900 6398.1708 12200.0336 5124.9926 238.9471 -113298.5571 1140.3474 2.4772 0.0000 34992.6391 -53200.9492 306.5837 -88193.5883 -53016.2222 308.9740 -12076.1501 36.6740 455756.0127 27.6424 30.7587 SMD 728000 -8.83925 -10.8777 -0.965889 0 0 -325.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 728000 -12294.9 -149.893 -125.078 -149.893 -10742.7 48.6545 -117.114 29.1143 -13425.3 GPRESSURE: 728000 504.211 -124.603 -75.1649 61.3994 1140.97 -0.801271 -70.5203 -38.1859 -856.657 PRESSAVG: 728000 490.646 43.5094 134.583 43.5094 818.384 31.3312 140.811 12.0916 -1323.08 GPRESSAVG: 728000 498.402 47.5758 135.93 38.5309 814.087 26.2103 139.567 21.8886 -1324.78 TIMING: 728000 CPU: 16614.3, 0.0229639/step Wall: 16614.3, 0.0229639/step, 33.6293 hours remaining, 176.097656 MB of memory 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 6315.0989 12144.9874 5039.2800 231.0061 -113580.5337 1413.4516 2.2896 0.0000 35192.8944 -53241.5257 308.3383 -88434.4200 -53054.2721 308.0512 -12154.2669 262.8407 455172.9617 -4.6840 -4.0981 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 -8.81913 -10.6193 -1.23893 0 0 -230.695 PRESSURE: 728100 -12691.1 -555.972 38.5038 -555.972 -11693.7 -62.8724 43.5348 -82.3838 -14023.1 GPRESSURE: 728100 111.848 -308.194 -150.853 -294.264 607.359 -58.4067 -229.707 -281.967 -1385.4 PRESSAVG: 728100 507.549 -122.578 65.9851 -122.578 814.758 8.04448 72.2481 -8.50144 -1264.94 GPRESSAVG: 728100 503.191 -115.866 66.4044 -127.595 815.235 18.7819 71.0703 -11.9588 -1259.3 ENERGY: 728100 6407.4082 12251.5011 5065.2736 232.9205 -113755.9922 1393.3136 2.4774 0.0000 35050.6105 -53352.4873 307.0916 -88403.0977 -53167.5805 309.1703 -12802.6535 -222.0637 455092.4075 19.1215 19.7073 SMD 728200 -8.49309 -10.5201 -0.814958 0 0 -378.328 PRESSURE: 728200 -11591.6 -402.393 553.971 -402.393 -11816.2 -233.593 564.63 -250.736 -13410.8 GPRESSURE: 728200 618.895 -189.119 187.655 88.4597 404.794 -150.007 285.369 67.4111 -1061.83 PRESSAVG: 728200 433.341 -51.5329 126.92 -51.5329 719.179 13.5404 134.35 -4.70611 -1165.79 GPRESSAVG: 728200 425.005 -47.56 130.941 -45.2408 719.498 17.8461 137.145 -9.3732 -1171.96 ENERGY: 728200 6306.8947 12277.4139 5047.0856 231.9946 -113527.7511 1213.5146 2.6125 0.0000 35039.7807 -53408.4545 306.9968 -88448.2352 -53220.0262 307.5372 -12272.8595 -12.7133 456158.9788 -4.4233 -9.1536 LDB: ============= START OF LOAD BALANCING ============== 16627.5 LDB: ============== END OF LOAD BALANCING =============== 16627.5 SMD 728300 -8.23904 -10.965 -0.743454 0 0 -403.515 PRESSURE: 728300 -11539 -526.339 287.049 -526.339 -11002 0.48713 291.369 -13.6302 -13145.5 GPRESSURE: 728300 844.925 -333.351 180.49 -366.874 1019.32 27.8653 185.677 2.9549 -972.082 PRESSAVG: 728300 484.249 -35.5716 58.9541 -35.5716 700.245 26.1991 65.555 10.2431 -1202.3 GPRESSAVG: 728300 491.701 -44.8887 63.0925 -40.8061 696.879 18.7872 66.3464 13.1947 -1203.38 ENERGY: 728300 6326.9933 12147.4805 5073.0915 230.5854 -113900.7027 1651.1736 2.4250 0.0000 35070.0194 -53398.9339 307.2617 -88468.9533 -53210.5971 307.8547 -11895.5369 297.3886 454899.6075 -5.9362 -4.9326 LDB: ============= START OF LOAD BALANCING ============== 16629.8 LDB: TIME 16629.8 LOAD: AVG 1.56936 MAX 1.6015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29116 LDB: TIME 16629.8 LOAD: AVG 1.56936 MAX 1.6015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29116 LDB: ============== END OF LOAD BALANCING =============== 16629.8 SMD 728400 -8.4299 -10.9361 -0.628078 0 0 -443.944 PRESSURE: 728400 -11633.5 -55.1034 332.231 -55.1034 -11222.2 -239.285 345.593 -252.463 -13388.3 GPRESSURE: 728400 340.335 32.6735 364.74 93.1649 623.339 -148.665 216.97 -38.1505 -1182.29 PRESSAVG: 728400 439.059 1.81525 71.582 1.81525 807.503 45.3862 82.2086 32.4618 -1232.73 GPRESSAVG: 728400 433.851 0.899317 62.6401 -0.256733 809.951 39.9394 84.3238 34.3471 -1237.09 ENERGY: 728400 6216.5721 12141.5074 5034.0888 251.2893 -113500.9140 1356.0446 2.7853 0.0000 35120.7626 -53377.8639 307.7063 -88498.6266 -53192.4010 308.0205 -12081.3674 -72.8720 455503.6602 4.6123 2.2363 SMD 728500 -8.5275 -10.5225 -0.710776 0 0 -415.562 PRESSURE: 728500 -11580.8 -390.848 9.56553 -390.848 -11093.1 305.404 25.0184 286.681 -13342.1 GPRESSURE: 728500 437.599 -155.777 -50.3293 45.3321 894.948 231.267 24.6175 350.976 -1231.14 PRESSAVG: 728500 490.725 -63.6707 171.451 -63.6707 736.817 101.455 187.517 85.4242 -1289.94 GPRESSAVG: 728500 490.588 -57.5811 175.048 -66.4652 736.131 109.501 189.605 81.4694 -1285.2 ENERGY: 728500 6313.9961 12128.9795 5022.7149 250.5629 -113319.1787 1194.7969 4.3476 0.0000 35093.2221 -53310.5587 307.4650 -88403.7807 -53126.7548 308.3651 -12005.3387 33.8037 456779.7461 -20.7999 -19.4951 SMD 728600 -8.35387 -10.8234 -1.02629 0 0 -306.301 PRESSURE: 728600 -11757.1 -220.619 -125.416 -220.619 -11487 232.659 -115.977 222.154 -12828.3 GPRESSURE: 728600 455.45 -18.5569 -211.391 225.395 755.44 364.687 -267.378 178.213 -722.505 PRESSAVG: 728600 406.406 -104.213 51.5429 -104.213 816.99 71.3179 64.194 56.0913 -1175.9 GPRESSAVG: 728600 407.159 -104.753 54.7757 -88.9514 826.393 67.5403 64.1301 53.2353 -1178.57 ENERGY: 728600 6374.2578 12161.4269 5074.0636 228.5679 -113377.8102 1310.0674 1.8143 0.0000 34997.9406 -53229.6717 306.6302 -88227.6124 -53049.8372 306.9694 -12024.1309 162.7948 456264.2154 15.8308 18.3269 SMD 728700 -8.2245 -10.9557 -0.446383 0 0 -508.106 PRESSURE: 728700 -12036.3 104.057 -26.565 104.057 -11247.5 -254.851 -16.0659 -261.543 -13828.8 GPRESSURE: 728700 296.765 94.1571 3.93315 211.959 763.487 -149.428 72.3533 -98.6771 -1581.18 PRESSAVG: 728700 395.127 -78.933 103.001 -78.933 802.11 33.6717 111.196 24.193 -1288.49 GPRESSAVG: 728700 405.587 -80.305 100.058 -82.5486 796.969 31.8758 105.138 33.6326 -1289.63 ENERGY: 728700 6232.3688 12225.9711 5123.8132 272.7677 -113505.3288 1325.0274 1.9712 0.0000 35114.8188 -53208.5905 307.6542 -88323.4093 -53018.7274 307.8338 -12370.8495 -173.6417 455081.1008 -30.4173 -29.0240 SMD 728800 -8.59071 -11.0416 -0.853093 0 0 -367.164 PRESSURE: 728800 -11821 -249.557 105.261 -249.557 -11305.4 -251.046 110.832 -255.261 -13276.6 GPRESSURE: 728800 554.906 -207.9 -32.8996 -69.0345 831.113 -318.68 -103.144 -234.245 -1090.03 PRESSAVG: 728800 438.475 20.785 62.4191 20.785 880.129 -102.653 71.8089 -106.77 -1368.16 GPRESSAVG: 728800 432.173 14.4492 62.4864 2.9928 879.913 -101.421 77.7694 -97.2652 -1359.68 ENERGY: 728800 6355.0921 12212.1433 5058.7997 245.5504 -113485.8743 1215.3494 2.7507 0.0000 35088.3665 -53307.8220 307.4224 -88396.1885 -53122.1819 307.2459 -12134.3388 98.6624 456180.2472 -16.5199 -15.8652 SMD 728900 -8.37072 -11.0824 -0.837509 0 0 -372.925 PRESSURE: 728900 -11924.3 -90.5912 188.592 -90.5912 -11200 12.6427 193.433 3.62922 -13068.4 GPRESSURE: 728900 543.313 -26.8579 128.732 2.99653 849.486 -112.807 138.978 -1.68247 -1033.92 PRESSAVG: 728900 489.813 -86.0004 24.7766 -86.0004 763.478 -30.1409 30.421 -34.9681 -1156.69 GPRESSAVG: 728900 492.657 -84.4564 15.5584 -81.1807 769.437 -32.1711 29.4763 -42.8717 -1165.55 ENERGY: 728900 6251.8270 12284.8840 5089.1026 260.0519 -113495.3671 1351.2876 2.8557 0.0000 34984.5514 -53270.8069 306.5129 -88255.3583 -53086.6547 307.9987 -12064.2135 119.6251 455070.5177 32.2007 32.1806 SMD 729000 -8.49779 -11.0214 -0.831702 0 0 -375.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 729000 -12090 96.4367 110.545 96.4367 -11149.5 -209.081 122.821 -218.391 -13420.8 GPRESSURE: 729000 261.279 93.6487 116.199 -16.1333 860.137 -64.0823 138.642 4.38425 -1523.6 PRESSAVG: 729000 387.267 -69.751 66.4976 -69.751 771.07 3.26956 76.4111 -7.01896 -1234.98 GPRESSAVG: 729000 385.875 -65.6569 73.1863 -69.0404 768.686 15.4191 76.9889 -18.9608 -1227.27 TIMING: 729000 CPU: 16637.2, 0.0229378/step Wall: 16637.2, 0.0229378/step, 33.5847 hours remaining, 176.097656 MB of memory 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 6243.8621 12250.8997 5060.5520 239.0089 -113419.6157 1238.9667 1.4212 0.0000 35073.9425 -53310.9626 307.2961 -88384.9051 -53127.0589 308.4367 -12220.0937 -134.0615 455475.2339 -25.5480 -24.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 729000 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 SMD 729100 -8.6749 -10.8962 -0.503246 0 0 -489.741 PRESSURE: 729100 -11396.7 -323.802 249.893 -323.802 -11960.9 10.7163 258.135 4.10325 -13830.6 GPRESSURE: 729100 839.918 -136.207 203.987 -299.353 435.658 46.1598 135.014 171.989 -1701 PRESSAVG: 729100 583.008 -91.8488 160.795 -91.8488 725.487 22.1165 169.053 13.6476 -1263.3 GPRESSAVG: 729100 580.412 -100.018 158.233 -87.5323 721.211 14.1323 164.577 25.4306 -1269.63 ENERGY: 729100 6388.9411 12248.2734 5055.1225 228.1488 -113251.5519 1036.9973 1.1596 0.0000 35020.4951 -53272.4141 306.8278 -88292.9092 -53089.1015 307.6349 -12396.0617 -141.8072 456131.7811 15.0656 10.6650 SMD 729200 -8.59708 -11.1198 -0.321054 0 0 -553.381 PRESSURE: 729200 -11596.4 102.023 315.205 102.023 -12251.5 62.3884 332.199 63.1898 -13772.3 GPRESSURE: 729200 562.763 14.3724 198.209 64.9605 450.932 100.271 -51.0092 162.719 -1338.41 PRESSAVG: 729200 607.272 -9.54979 -4.97772 -9.54979 710.54 -77.1978 7.16059 -80.0037 -1307.26 GPRESSAVG: 729200 611.899 -13.0138 0.516218 -2.76697 716.045 -77.4753 3.91049 -91.632 -1314.98 ENERGY: 729200 6314.1148 12139.0094 5094.1216 231.4307 -113275.2721 1240.1508 2.0795 0.0000 35089.7192 -53164.6460 307.4343 -88254.3652 -52984.2417 308.4125 -12540.0701 -108.2393 456040.9766 3.5184 4.3212 SMD 729300 -8.5999 -11.146 -0.329498 0 0 -550.796 PRESSURE: 729300 -10952.5 167.313 -3.46215 167.313 -11499.5 87.3669 4.2058 93.027 -13536.3 GPRESSURE: 729300 922.026 -58.0848 -198.345 135.239 842.444 -153.762 -149.024 60.924 -1408.46 PRESSAVG: 729300 516.292 -33.9828 98.1892 -33.9828 674.914 71.117 111.294 75.7652 -1208.81 GPRESSAVG: 729300 510.521 -30.2207 86.3309 -37.0873 679.284 75.9846 116.55 73.3704 -1210.94 ENERGY: 729300 6349.8805 12265.5049 5038.5940 253.2446 -113365.7043 1303.6707 1.7553 0.0000 35068.7368 -53084.3175 307.2505 -88153.0544 -52905.9229 308.3395 -11996.1218 118.6711 455218.7503 -5.8688 -7.0444 SMD 729400 -8.64156 -10.7986 -0.44895 0 0 -509.646 PRESSURE: 729400 -11884.6 112.621 144.364 112.621 -11746.7 275.031 156.325 281.693 -14062.4 GPRESSURE: 729400 691.797 36.5925 -132.923 -76.1792 522.057 -15.4887 -35.2474 -121.825 -1597.4 PRESSAVG: 729400 652.419 22.3781 69.0088 22.3781 737.177 -39.8733 78.4206 -31.7357 -1360.04 GPRESSAVG: 729400 657.482 28.3145 82.8032 16.5792 734.278 -50.4836 79.054 -33.6034 -1347.98 ENERGY: 729400 6414.4792 12247.2105 5009.8852 255.7130 -113185.8474 1127.1051 2.4581 0.0000 35122.5242 -53006.4721 307.7217 -88128.9963 -52823.7945 308.8588 -12564.5436 -127.8482 456029.2127 9.8515 14.5947 SMD 729500 -8.657 -10.6506 -1.18429 0 0 -254.541 PRESSURE: 729500 -11387.1 -376.099 65.0533 -376.099 -11166.5 212.544 76.4018 211.289 -13339.5 GPRESSURE: 729500 948.029 -316.45 -240.634 -236.389 1035.92 38.9619 -101.659 -61.6014 -1243.05 PRESSAVG: 729500 567.274 -34.9599 98.9532 -34.9599 726.396 -17.9933 110.927 -15.0514 -1230.47 GPRESSAVG: 729500 559.911 -41.79 90.1704 -33.6397 722.95 -2.65041 116.374 -7.79678 -1231.66 ENERGY: 729500 6317.1180 12152.7980 5091.0292 235.5628 -113248.9056 1372.3199 2.5013 0.0000 35096.4608 -52981.1156 307.4934 -88077.5764 -52805.6432 308.7813 -11964.3382 246.9665 454203.7624 21.0655 17.0662 SMD 729600 -8.52116 -10.3828 -1.18141 0 0 -255.889 PRESSURE: 729600 -11627.9 -229.618 -160.314 -229.618 -11412 -60.7129 -152.079 -64.4199 -13104.7 GPRESSURE: 729600 465.061 -285.485 6.87097 -240.494 775.936 -67.8958 17.734 -63.6386 -1049.33 PRESSAVG: 729600 568.306 -149.183 67.1698 -149.183 619.413 0.855872 76.0727 0.047221 -1314.11 GPRESSAVG: 729600 571.908 -144.649 79.2066 -142.269 619.861 0.940093 78.9177 -6.41856 -1314.64 ENERGY: 729600 6332.3186 12164.6533 5050.9021 247.5832 -113543.1507 1185.0274 1.7204 0.0000 35408.0322 -53152.9134 310.2232 -88560.9457 -52966.2243 308.6707 -12048.1962 63.8878 455719.4280 -42.1307 -40.9585 SMD 729700 -8.37602 -10.6925 -0.575006 0 0 -466.897 PRESSURE: 729700 -11912 -128.493 -59.5077 -128.493 -11867.1 24.375 -55.7971 22.5907 -13400.6 GPRESSURE: 729700 152.886 68.5975 146.033 1.32772 340.524 83.7125 135.057 29.1009 -1194.21 PRESSAVG: 729700 619.203 -70.9363 -2.74192 -70.9363 669.169 112.805 0.655359 109.356 -1232.52 GPRESSAVG: 729700 617.739 -62.7599 -0.0770077 -79.8744 666.235 107.402 -10.6626 116.963 -1227.26 ENERGY: 729700 6302.5083 12190.5476 5065.8531 271.2708 -113398.2364 1183.8515 2.9185 0.0000 35254.9691 -53126.3175 308.8821 -88381.2866 -52939.2834 309.4735 -12393.2476 -233.5995 456116.2323 18.6167 18.9058 SMD 729800 -8.81913 -10.8107 -0.546871 0 0 -477.018 PRESSURE: 729800 -11746.6 -36.2879 13.4841 -36.2879 -11268.5 53.4444 21.5462 46.9294 -13590.4 GPRESSURE: 729800 641.835 36.4927 60.6839 22.4837 911.913 -147.635 -18.9239 90.2301 -1155.78 PRESSAVG: 729800 554.858 -51.2828 32.1934 -51.2828 641.63 59.7753 40.079 54.0012 -1227.83 GPRESSAVG: 729800 555.826 -51.994 23.1615 -48.4464 648.615 56.3556 41.1683 60.1389 -1229.41 ENERGY: 729800 6320.7440 12039.4774 4995.6906 235.9287 -113297.2071 1267.3884 2.4895 0.0000 35273.8135 -53161.6751 309.0472 -88435.4886 -52972.8199 309.3860 -12201.8152 132.6549 455248.5260 -10.4475 -8.3235 SMD 729900 -9.20408 -10.677 -0.803194 0 0 -388.32 PRESSURE: 729900 -12238.3 -217.788 -267.568 -217.788 -11029.5 223.758 -259.535 220.431 -13442.1 GPRESSURE: 729900 300.677 -71.409 -235.946 59.6069 776.765 50.3052 -68.5725 307.527 -1350.72 PRESSAVG: 729900 456.977 1.86563 79.675 1.86563 875.537 73.3198 88.6698 69.8753 -1348.57 GPRESSAVG: 729900 453.855 0.0845899 75.9711 0.412268 868.587 75.6581 90.1181 64.4211 -1348.69 ENERGY: 729900 6317.8249 12341.2591 5041.7345 243.0851 -113392.0045 1114.9694 1.9674 0.0000 35197.5608 -53133.6032 308.3791 -88331.1640 -52950.6290 308.9032 -12236.6132 -91.0924 455361.8753 -5.3507 -8.7480 SMDTITLE: TS CURRENT_POSITION FORCE SMD 730000 -9.16017 -10.6158 -1.46416 0 0 -159.052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 730000 -12401.5 -158.734 292.399 -158.734 -11951 254.007 299.914 245.614 -13442.6 GPRESSURE: 730000 152.697 -331.491 186.364 -155.373 332.917 79.9788 214.929 305.488 -1300.96 PRESSAVG: 730000 400.505 -75.955 18.5562 -75.955 803.761 90.9725 24.5883 85.0755 -1263.78 GPRESSAVG: 730000 408.027 -80.3779 18.9264 -68.4867 809.413 90.6305 31.904 82.7057 -1266.79 TIMING: 730000 CPU: 16660.2, 0.022906/step Wall: 16660.2, 0.022906/step, 33.5319 hours remaining, 176.097656 MB of memory 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 6361.1756 12155.4790 5066.7307 232.0124 -113207.8254 1011.7015 2.8353 0.0000 35264.7070 -53113.1841 308.9674 -88377.8910 -52928.0079 309.7286 -12598.3624 -271.7830 455302.9267 -19.8392 -16.4512 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 -9.09202 -10.5163 -0.693709 0 0 -427.05 PRESSURE: 730100 -11993.8 -221.351 -4.34708 -221.351 -11730.5 35.1991 -4.53502 34.171 -13279.2 GPRESSURE: 730100 545.54 -58.7848 -166.38 -149.672 502.244 15.2584 -29.6035 36.3991 -1007.48 PRESSAVG: 730100 416.598 -74.4242 -12.911 -74.4242 804.954 141.842 -9.51646 135.346 -1206.62 GPRESSAVG: 730100 412.733 -64.8785 -11.3234 -87.0762 811.927 146.527 -13.3415 135.996 -1208.03 ENERGY: 730100 6366.7161 12300.5268 5020.2540 237.1670 -113505.6135 1214.6338 2.7669 0.0000 35300.4962 -53063.0528 309.2810 -88363.5489 -52873.9510 309.0280 -12334.5170 13.4349 454330.9989 4.9780 5.5426 SMD 730200 -8.70799 -10.1245 -0.580499 0 0 -466.726 PRESSURE: 730200 -11994.3 -460.47 6.06137 -460.47 -11213.9 -136.108 16.0081 -138.856 -13456.1 GPRESSURE: 730200 437.272 -14.6349 44.2161 -145.408 757.936 237.348 30.5798 -9.79784 -1128.91 PRESSAVG: 730200 454.361 -80.7027 71.9263 -80.7027 774.639 -54.4012 77.1271 -55.9139 -1225.03 GPRESSAVG: 730200 455.6 -79.2065 75.6392 -75.2833 758.067 -52.9429 73.628 -55.1104 -1219.52 ENERGY: 730200 6351.0896 12299.9851 4940.5892 238.9068 -113286.5031 1174.2336 2.1458 0.0000 35254.3078 -53025.2451 308.8763 -88279.5530 -52846.7088 309.5891 -12221.4246 22.1004 454691.4502 1.3224 -1.9508 SMD 730300 -8.73873 -10.3332 -1.25189 0 0 -233.836 PRESSURE: 730300 -11180.7 -328.721 156.637 -328.721 -11645.1 -7.72707 166.12 -4.23514 -13493.1 GPRESSURE: 730300 697.49 -29.025 11.4319 -63.7332 545.943 -161.278 354.976 -136.128 -1459.32 PRESSAVG: 730300 524.358 -141.405 -16.5712 -141.405 709.924 92.0314 -5.62002 92.8909 -1268.17 GPRESSAVG: 730300 523.92 -139.938 -22.4555 -132.906 713.256 85.4876 -2.69988 82.6063 -1264.64 ENERGY: 730300 6295.1022 12243.5265 5032.7836 254.2892 -113226.5118 995.5000 2.7878 0.0000 35375.9938 -53026.5287 309.9425 -88402.5225 -52833.8664 309.8873 -12106.2889 -71.9627 455493.6398 -11.2971 -9.1560 SMD 730400 -8.84767 -10.4068 -1.36565 0 0 -194.662 PRESSURE: 730400 -11844.5 -16.2963 138.025 -16.2963 -12471 94.9571 155.776 96.1022 -13505.2 GPRESSURE: 730400 205.955 250.366 263.252 10.1705 14.3282 -48.6637 98.158 93.1853 -1649.92 PRESSAVG: 730400 525.897 19.7416 -57.2248 19.7416 747.418 108.909 -44.9492 110.718 -1196.87 GPRESSAVG: 730400 529.038 0.616232 -56.1723 10.0196 751.275 115.043 -38.7185 118.468 -1207.29 ENERGY: 730400 6358.3559 12246.1343 5051.0551 238.0958 -113179.3813 1108.4286 1.6865 0.0000 35124.5963 -53051.0288 307.7399 -88175.6251 -52868.5434 309.5754 -12606.9084 -476.5472 456604.8548 25.4812 24.3426 SMD 730500 -8.70516 -10.5767 -0.795042 0 0 -393.236 PRESSURE: 730500 -11679.8 -48.9186 16.8992 -48.9186 -11886.1 171.428 40.8361 174.175 -13331.1 GPRESSURE: 730500 704.147 3.43547 -164.77 77.9541 704.663 -2.12927 -20.5066 60.0618 -1456.68 PRESSAVG: 730500 549.509 16.095 47.8299 16.095 664.847 88.7372 67.5381 89.5471 -1219.99 GPRESSAVG: 730500 553.494 14.7661 42.4557 11.0939 664.902 83.463 56.0097 90.1011 -1226.93 ENERGY: 730500 6488.6117 12242.5848 4972.3148 240.2445 -113246.6234 1127.7071 3.4136 0.0000 35268.5631 -52903.1838 309.0012 -88171.7469 -52719.5456 309.3875 -12298.9997 -15.9571 456398.9491 -1.8767 -2.8437 SMD 730600 -8.56264 -10.7629 -0.54 0 0 -482.184 PRESSURE: 730600 -12053.3 -12.2143 -177.726 -12.2143 -11735.5 268.697 -157.328 270.142 -13873.3 GPRESSURE: 730600 243.404 55.4581 -117.511 3.92912 560.657 149.417 -233.245 176.683 -1770 PRESSAVG: 730600 437.108 56.0102 -78.188 56.0102 773.441 109.133 -56.1867 112.059 -1144.48 GPRESSAVG: 730600 426.699 68.5218 -74.302 59.4676 771.971 120.766 -46.983 104.71 -1144.29 ENERGY: 730600 6390.6337 12233.5784 5004.9997 229.3212 -113007.4030 1098.5840 2.9345 0.0000 35201.2141 -52846.1374 308.4111 -88047.3514 -52663.3465 309.3332 -12554.0035 -321.9800 456858.4533 22.0233 18.1266 SMD 730700 -8.83607 -10.7426 -0.9328 0 0 -346.075 PRESSURE: 730700 -12333 -220.335 -145.915 -220.335 -11812 172.57 -131.684 167.156 -13422.9 GPRESSURE: 730700 21.7872 -133.714 -168.57 -97.8261 533.59 -191.983 -72.2972 -97.2022 -1580.3 PRESSAVG: 730700 455.568 -39.5802 -55.2029 -39.5802 682.075 25.6457 -40.9053 22.9564 -1160.94 GPRESSAVG: 730700 467.126 -43.2558 -51.2992 -31.2429 677.284 18.3179 -39.6843 25.3802 -1160.16 ENERGY: 730700 6403.4621 12375.8640 5055.7893 250.0909 -113275.8411 1220.1482 2.3622 0.0000 35196.2573 -52771.8672 308.3677 -87968.1244 -52587.5690 310.0486 -12522.6344 -341.6406 457248.6246 -7.7645 -5.2490 SMD 730800 -8.93244 -10.6268 -0.983389 0 0 -328.848 PRESSURE: 730800 -11895.1 111.223 -113.43 111.223 -11229.2 328.655 -97.9551 316.337 -12740.4 GPRESSURE: 730800 404.117 174.748 23.6408 114.34 964.116 70.6403 27.6011 203.452 -933.078 PRESSAVG: 730800 321.838 -78.0315 -80.5446 -78.0315 743.283 97.5881 -64.254 90.8289 -1160.94 GPRESSAVG: 730800 318.699 -82.0888 -81.0967 -84.3416 750.838 91.7849 -66.4208 97.6367 -1157.09 ENERGY: 730800 6335.7584 12290.8025 5040.0797 236.1768 -113513.2377 1381.7952 4.1509 0.0000 35396.6365 -52827.8376 310.1233 -88224.4741 -52637.8553 309.8687 -11954.9248 145.0519 456232.1028 -31.9395 -29.1836 SMD 730900 -8.42345 -11.0895 -0.402606 0 0 -530.956 PRESSURE: 730900 -11955.9 -211.43 56.3355 -211.43 -11375.6 94.1065 61.3021 77.6127 -13198.3 GPRESSURE: 730900 394.459 -128.052 -23.4297 -112.373 591.254 205.982 9.32999 57.483 -1200.5 PRESSAVG: 730900 335.598 -52.8205 -40.6646 -52.8205 777.529 54.6479 -30.0005 39.4552 -1109.93 GPRESSAVG: 730900 330.93 -49.7427 -40.265 -54.8544 776.458 57.5205 -35.8158 30.4859 -1109.69 ENERGY: 730900 6324.8727 12309.5214 5018.2639 258.2701 -113322.8518 1119.6222 2.7045 0.0000 35451.8901 -52837.7069 310.6074 -88289.5970 -52650.2463 309.6111 -12176.6086 -71.5941 455944.1602 1.0654 -0.7669 SMD 731000 -7.74975 -11.2117 -0.260874 0 0 -580.541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 731000 -11831.8 -52.7801 54.583 -52.7801 -11129.4 147.246 60.9558 146.488 -13127 GPRESSURE: 731000 524.079 -233.129 -9.03682 -76.1563 819.095 172.332 61.7127 18.9883 -1344.65 PRESSAVG: 731000 256.425 39.872 -44.4943 39.872 732.155 140.02 -37.5598 130.767 -1019.95 GPRESSAVG: 731000 265.662 46.2182 -49.3359 47.693 739.391 142.19 -39.2354 139.842 -1018.41 TIMING: 731000 CPU: 16683, 0.0228448/step Wall: 16683, 0.0228448/step, 33.4359 hours remaining, 176.097656 MB of memory 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 6391.7107 12329.3200 5062.9791 263.1751 -113219.0838 1124.7646 2.1715 0.0000 35178.1653 -52866.7974 308.2092 -88044.9626 -52685.9648 309.7136 -12029.3979 -0.4909 456092.4899 -10.4574 -4.4525 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 -8.20851 -10.8178 -0.604474 0 0 -461.523 PRESSURE: 731100 -12160.8 166.696 85.9833 166.696 -11500.8 320.552 81.6728 313.491 -13096.9 GPRESSURE: 731100 385.553 34.0176 -96.0401 -63.9679 553.975 436.306 -15.3595 253.463 -1199.03 PRESSAVG: 731100 393.406 30.098 -84.8135 30.098 732.252 166.684 -84.868 162.228 -1059.91 GPRESSAVG: 731100 381.785 12.2998 -79.2122 29.136 727.882 163.077 -79.193 144.899 -1062.29 ENERGY: 731100 6330.3938 12503.1632 5033.2200 242.7693 -113479.3262 1262.9781 1.9426 0.0000 35319.3989 -52785.4602 309.4466 -88104.8591 -52596.3884 309.8311 -12252.8255 -86.5001 455964.1786 21.9173 15.7926 SMD 731200 -8.57678 -10.4464 -0.814719 0 0 -388.833 PRESSURE: 731200 -12111.1 -62.816 38.8278 -62.816 -11466.9 198.473 32.6094 181.66 -13088.5 GPRESSURE: 731200 395.644 -181.861 112.557 -101.181 704.688 169.801 151.648 143.785 -1169.01 PRESSAVG: 731200 437.477 -22.6143 -42.4461 -22.6143 651.242 51.5828 -46.6421 41.2749 -1085.76 GPRESSAVG: 731200 435.289 -22.8308 -43.3609 -19.8078 648.822 44.1604 -42.6796 53.1348 -1081.85 ENERGY: 731200 6340.3582 12432.5200 5003.7883 258.4080 -113167.2111 1170.1942 2.2954 0.0000 35192.7129 -52766.9342 308.3367 -87959.6471 -52583.7411 310.0088 -12222.1642 -22.8915 455645.2316 0.9850 0.7549 SMD 731300 -8.53701 -10.4544 -1.12404 0 0 -281.723 PRESSURE: 731300 -12315 293.195 -182.169 293.195 -11026.7 13.6903 -182.356 0.281752 -13459.9 GPRESSURE: 731300 338.53 80.7169 -92.5355 117.616 937.055 14.7744 -4.54562 105.305 -1122.4 PRESSAVG: 731300 353.014 29.1137 -126.767 29.1137 713.485 18.1906 -128.388 0.360023 -1134.5 GPRESSAVG: 731300 355.934 33.4339 -122.446 17.5431 713.763 25.193 -131.141 -1.28942 -1131.81 ENERGY: 731300 6347.5083 12184.6772 5074.0169 235.4079 -113296.5394 1389.4830 2.1851 0.0000 35171.4831 -52891.7779 308.1507 -88063.2610 -52708.8313 310.0343 -12267.1934 51.0632 455368.0331 -22.6664 -20.7060 SMD 731400 -8.47941 -10.3916 -0.720341 0 0 -422.314 PRESSURE: 731400 -13212 219.282 -282.612 219.282 -11729.8 -79.5515 -286.454 -87.2341 -13343.2 GPRESSURE: 731400 -545.78 71.6896 -150.774 154.277 416.724 -107.276 -141.306 -137.554 -1129.03 PRESSAVG: 731400 322.481 -22.3117 -26.1783 -22.3117 731.095 52.4686 -29.7202 40.1144 -1093.17 GPRESSAVG: 731400 323.064 -12.2508 -36.3298 -19.1912 726.929 60.7842 -23.6485 35.6159 -1098.58 ENERGY: 731400 6371.5397 12274.7354 5045.8830 258.9098 -113201.6837 1124.4788 1.4855 0.0000 35245.8675 -52878.7839 308.8024 -88124.6514 -52691.0398 309.0297 -12761.7003 -419.3618 455950.2379 -13.1964 -16.1947 SMD 731500 -8.26364 -10.577 -0.344794 0 0 -553.124 PRESSURE: 731500 -11800.9 166.461 -501.389 166.461 -11218.9 -368.497 -505.495 -372.227 -12657.6 GPRESSURE: 731500 784.782 -32.6689 -184.678 171.369 1108.84 -109.101 -311.218 -122.869 -573.939 PRESSAVG: 731500 258.878 119.355 -68.5651 119.355 749.546 -35.3533 -73.0793 -39.0894 -1046.64 GPRESSAVG: 731500 267.047 110.569 -59.3475 131.094 755.827 -37.9039 -86.616 -30.8405 -1050.06 ENERGY: 731500 6371.1566 12270.0489 5028.2558 232.7265 -113467.3339 1407.0991 2.4568 0.0000 35210.4938 -52945.0964 308.4924 -88155.5902 -52765.3110 308.8920 -11892.4525 439.8945 453842.7709 -12.7378 -9.0631 SMD 731600 -8.38753 -10.5625 -0.360101 0 0 -548.154 PRESSURE: 731600 -11874.2 -84.2062 -47.9874 -84.2062 -11810.6 27.8341 -46.6048 25.5146 -12636.4 GPRESSURE: 731600 339.718 -122.026 -28.5909 -173.603 511.788 -71.5256 81.8766 -138.879 -922.979 PRESSAVG: 731600 423.792 -54.9107 -25.4559 -54.9107 689.355 11.1856 -24.3933 7.43517 -1123.01 GPRESSAVG: 731600 414.718 -64.1234 -25.9034 -55.184 692.292 2.96693 -18.5215 10.8249 -1120.82 ENERGY: 731600 6329.9460 12292.1673 5034.0753 239.8822 -113214.2302 1197.7034 2.3683 0.0000 35243.2265 -52874.8613 308.7792 -88118.0878 -52692.4372 308.5288 -12107.0770 -23.8243 455921.2261 -3.2885 -4.6024 SMD 731700 -8.37718 -10.3427 -0.495346 0 0 -501.518 PRESSURE: 731700 -11830.8 -160.819 -124.059 -160.819 -11398.4 47.784 -115.993 44.9942 -13224.9 GPRESSURE: 731700 555.166 -245.352 -38.2358 -200.949 1064.43 28.0268 -115.067 62.904 -1393.65 PRESSAVG: 731700 532.268 -48.1116 -110.389 -48.1116 609.061 -48.4542 -106.816 -52.1676 -1151.03 GPRESSAVG: 731700 525.2 -39.5477 -112.075 -53.0869 604.395 -42.7506 -110.382 -68.5404 -1144.29 ENERGY: 731700 6301.1583 12302.1360 4995.7424 234.3879 -113283.1151 1352.9692 3.4302 0.0000 35082.7250 -53010.5662 307.3730 -88093.2911 -52822.6726 309.0034 -12151.3505 75.3158 454729.3173 -3.2347 -4.8990 SMD 731800 -8.07482 -10.641 -0.674807 0 0 -439.522 PRESSURE: 731800 -11687.9 -30.1708 -118.56 -30.1708 -11946.4 -247.089 -112.533 -245.574 -12619.9 GPRESSURE: 731800 536.821 -72.596 -108.532 -23.2377 196.707 -242.908 -28.5137 -134.328 -783.744 PRESSAVG: 731800 479.817 -64.067 -37.6566 -64.067 631.312 -108.777 -29.2826 -110.388 -1159.38 GPRESSAVG: 731800 489.63 -62.4562 -39.7614 -65.7114 625.315 -110.081 -16.0601 -98.2887 -1166.81 ENERGY: 731800 6338.7167 12165.2492 5023.7345 235.4001 -113186.1828 1088.1027 1.6485 0.0000 35303.3632 -53029.9678 309.3061 -88333.3311 -52843.0978 308.6712 -12084.7425 -16.7387 454613.0220 -16.0843 -17.2866 SMD 731900 -8.72064 -10.2656 -0.836073 0 0 -383.846 PRESSURE: 731900 -11365.9 145.071 10.9988 145.071 -11403.4 35.9454 15.0994 31.7969 -12921.8 GPRESSURE: 731900 699.862 -63.6223 182.467 10.6035 578.151 102.9 271.116 -45.5409 -942.328 PRESSAVG: 731900 631.229 -40.2212 -78.1499 -40.2212 674.169 6.67271 -72.663 5.51224 -1306.34 GPRESSAVG: 731900 625.849 -41.3757 -74.2015 -35.8434 681.007 10.2906 -76.5182 -3.05827 -1302.85 ENERGY: 731900 6307.6077 12280.6089 5007.5635 250.4894 -113433.7640 1305.9111 1.2290 0.0000 35207.1031 -53073.2512 308.4627 -88280.3543 -52887.8554 308.0014 -11897.0444 111.8950 455827.1544 -0.3135 1.3349 SMD 732000 -8.80339 -10.4067 -0.582596 0 0 -472.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 732000 -11699.5 -377.819 6.1153 -377.819 -11920.4 -67.5878 7.76281 -76.9496 -13440.7 GPRESSURE: 732000 746.052 -246.559 66.0364 -250.168 376.633 -26.6775 19.726 -94.3216 -1376.78 PRESSAVG: 732000 536.669 -60.0196 39.3825 -60.0196 746.147 30.5182 42.5398 21.7682 -1264.01 GPRESSAVG: 732000 543.999 -68.8046 29.412 -61.3326 751.719 23.2356 36.8799 22.7933 -1260.34 TIMING: 732000 CPU: 16705.8, 0.0228321/step Wall: 16705.8, 0.0228321/step, 33.4109 hours remaining, 176.097656 MB of memory 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 6334.9722 12171.0629 5026.9061 236.2755 -113265.0316 1093.7576 2.7390 0.0000 35302.2036 -53097.1147 309.2960 -88399.3183 -52910.1776 308.9921 -12353.5386 -84.6970 456395.1121 6.2684 11.7926 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 -8.59193 -10.4565 -0.801339 0 0 -396.607 PRESSURE: 732100 -12240.2 -207.103 -47.2087 -207.103 -11455.1 -450.728 -46.2866 -462.819 -13106.3 GPRESSURE: 732100 500.478 -113.51 -73.5049 -128.935 589.61 -156.723 66.9435 -371.349 -897.307 PRESSAVG: 732100 546.771 -98.4103 -11.9719 -98.4103 595.072 0.370282 -11.2711 -10.7449 -1192.52 GPRESSAVG: 732100 546.369 -86.1276 -11.6147 -108.238 588.392 5.31805 -22.5665 4.30437 -1190.66 ENERGY: 732100 6316.3021 12214.1213 5057.1865 237.6138 -113371.2674 1255.4220 4.5214 0.0000 35226.2828 -53059.8175 308.6308 -88286.1003 -52877.0775 308.5447 -12267.2190 64.2602 455537.0676 -16.8922 -18.6314 SMD 732200 -7.98921 -10.7252 -0.75313 0 0 -413.702 PRESSURE: 732200 -12222.1 95.3001 -169.267 95.3001 -11672.7 34.527 -174.31 28.3693 -13321.7 GPRESSURE: 732200 192.43 -70.6173 -202.243 102.924 643.198 107.5 -122.382 45.4354 -1200.28 PRESSAVG: 732200 581.735 -68.9947 -23.3948 -68.9947 756.001 27.6248 -26.1873 20.9111 -1256.82 GPRESSAVG: 732200 579.167 -69.271 -13.2626 -60.6113 755.154 35.1769 -21.5807 6.46631 -1260.08 ENERGY: 732200 6397.9316 12313.4626 4994.7111 261.6029 -113307.9459 1185.7885 3.3950 0.0000 35099.6643 -53051.3898 307.5214 -88151.0542 -52870.2302 308.7944 -12405.4704 -121.5496 455511.4622 26.9716 24.7469 LDB: ============= START OF LOAD BALANCING ============== 16719 LDB: ============== END OF LOAD BALANCING =============== 16719 SMD 732300 -8.09681 -10.6002 -0.649509 0 0 -450.047 PRESSURE: 732300 -11622.8 -300.705 288.459 -300.705 -11703 281.957 287.095 275.6 -13768.6 GPRESSURE: 732300 664.094 -362.162 216.11 -206.851 398.938 317.798 177.074 290.473 -1422.35 PRESSAVG: 732300 617.4 -157.162 145.628 -157.162 751.827 50.903 143.54 45.8574 -1399.76 GPRESSAVG: 732300 616.842 -157.162 133.951 -159.852 749.582 37.3637 147.521 38.0407 -1398.05 ENERGY: 732300 6359.2323 12242.3772 5024.4713 258.9406 -113491.6725 1272.5786 2.9724 0.0000 35300.5026 -53030.5975 309.2810 -88331.1001 -52845.3533 308.6553 -12364.8056 -119.7725 455240.0113 -10.1762 -10.5408 LDB: ============= START OF LOAD BALANCING ============== 16721.3 LDB: TIME 16721.3 LOAD: AVG 1.57143 MAX 1.62534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29379 LDB: TIME 16721.3 LOAD: AVG 1.57143 MAX 1.62534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29379 LDB: ============== END OF LOAD BALANCING =============== 16721.3 SMD 732400 -8.58267 -10.56 -0.922173 0 0 -355.673 PRESSURE: 732400 -11205.5 -303.364 375.92 -303.364 -11659.1 296.577 375.541 287.379 -13108.2 GPRESSURE: 732400 848.033 -258.835 252.398 -230.183 566.001 318.035 266.167 180.623 -927.902 PRESSAVG: 732400 541.239 -118.617 156.559 -118.617 627.228 158.084 155.213 149.96 -1209.82 GPRESSAVG: 732400 537.538 -111.702 153.663 -120.193 633.917 170.939 153.22 149.077 -1208.15 ENERGY: 732400 6346.9655 12273.7012 5085.9439 248.7770 -113446.0951 1293.5913 2.7331 0.0000 35247.7449 -52946.6381 308.8188 -88194.3830 -52763.5795 309.0709 -11990.9156 162.0442 455710.4849 -13.7834 -12.2326 SMD 732500 -8.78299 -10.2867 -0.69375 0 0 -435.373 PRESSURE: 732500 -12112.3 -394.416 279.037 -394.416 -11726.2 261.728 279.874 253.323 -13710.1 GPRESSURE: 732500 439.037 -313.73 70.863 -264.678 409.354 22.3883 262.398 14.6753 -1444.58 PRESSAVG: 732500 731.037 -92.9281 190.484 -92.9281 553.34 136.163 191.622 129.462 -1269.99 GPRESSAVG: 732500 741.08 -100.61 187.252 -100.031 558.75 133.375 190.045 139.909 -1280.95 ENERGY: 732500 6335.7677 12459.9672 5036.2925 277.2256 -113507.6616 1235.1844 1.8404 0.0000 35208.9250 -52952.4588 308.4787 -88161.3839 -52764.3846 309.3360 -12516.2202 -198.7284 455998.3280 4.7962 6.2941 SMD 732600 -8.10983 -10.784 -0.407726 0 0 -535.083 PRESSURE: 732600 -11952.2 -270.413 453.587 -270.413 -11622.2 84.0884 456.66 76.3661 -13198.3 GPRESSURE: 732600 669.559 -158.952 232.516 -191.371 731.671 -206.955 251.635 -140.187 -1017.87 PRESSAVG: 732600 604.187 -145.378 49.4946 -145.378 685.1 25.7979 52.0022 17.4669 -1281.04 GPRESSAVG: 732600 599.712 -155.524 68.3278 -129.251 675.523 30.5737 47.0268 14.1789 -1273.3 ENERGY: 732600 6357.3889 12217.8728 4970.7287 237.3978 -113381.0411 1300.1674 1.8408 0.0000 35367.4656 -52928.1792 309.8677 -88295.6448 -52745.1298 309.6604 -12257.5837 127.7854 455046.3034 2.7503 0.6459 SMD 732700 -8.30985 -10.9358 -0.467603 0 0 -514.63 PRESSURE: 732700 -11681 -98.2897 -34.9245 -98.2897 -11913.3 592.587 -24.6624 573.596 -13711.2 GPRESSURE: 732700 439.491 89.7218 -100.479 -173.229 503.246 420.026 144.12 388.898 -1599.05 PRESSAVG: 732700 549.396 -128.068 114.338 -128.068 656.246 129.774 119.28 116.846 -1279.96 GPRESSAVG: 732700 546.008 -123.998 109.665 -137.489 659.166 122.496 140.638 120.308 -1288.4 ENERGY: 732700 6382.1171 12287.4032 5080.9291 246.7911 -113345.5265 1209.1300 2.3586 0.0000 35147.6311 -52989.1662 307.9417 -88136.7973 -52805.5895 309.5742 -12435.1759 -218.7705 455769.2153 -24.7742 -27.7419 SMD 732800 -8.26401 -10.9221 -1.0398 0 0 -316.199 PRESSURE: 732800 -11971.7 -278.4 50.1996 -278.4 -11203.6 -312.665 66.043 -336.425 -13654.5 GPRESSURE: 732800 494.32 -298.271 74.3413 -155.238 783.854 -78.3205 18.2434 -38.956 -1252.38 PRESSAVG: 732800 480.045 -141.125 25.3059 -141.125 750.429 59.2785 37.462 36.7645 -1257.35 GPRESSAVG: 732800 482.393 -138.243 25.4398 -135.501 741.477 56.3778 32.2974 41.0541 -1241.43 ENERGY: 732800 6496.1592 12147.7262 4993.5001 239.8019 -113373.8631 1222.6766 3.4954 0.0000 35215.5484 -53054.9553 308.5367 -88270.5037 -52877.0411 309.2271 -12276.6007 8.5987 455688.4870 -8.9599 -5.8518 SMD 732900 -8.7659 -10.7085 -1.00823 0 0 -327.515 PRESSURE: 732900 -12075.1 104.5 56.7213 104.5 -11258.9 -149.686 70.7423 -176.543 -13185.1 GPRESSURE: 732900 365.033 42.2196 187.192 90.4825 583.272 77.9024 66.1599 89.8051 -1298.35 PRESSAVG: 732900 591.331 -11.2587 44.1967 -11.2587 734.282 48.4308 57.835 20.1035 -1244.46 GPRESSAVG: 732900 597.136 -9.66858 49.0706 -10.556 732.996 53.2243 53.3855 24.7751 -1249.48 ENERGY: 732900 6353.1479 12311.8041 5014.8049 254.2652 -113135.5409 1112.7451 3.5512 0.0000 35042.2480 -53042.9745 307.0184 -88085.2224 -52852.4702 309.0197 -12173.0418 -116.6825 455234.3133 27.0523 26.8830 SMD 733000 -8.1546 -11.2442 -0.521881 0 0 -496.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 733000 -11287.2 275.098 -336.3 275.098 -11296.9 144.729 -321.813 115.19 -12410.5 GPRESSURE: 733000 777.233 111.936 -117.291 40.3361 884.173 213.8 -127.204 120.144 -539.165 PRESSAVG: 733000 588.733 -45.4075 44.9065 -45.4075 711.265 100.928 59.4212 72.3973 -1318.4 GPRESSAVG: 733000 583.109 -47.7039 38.4885 -52.7485 718.947 94.6813 60.9785 56.6359 -1323.21 TIMING: 733000 CPU: 16728.6, 0.0227218/step Wall: 16728.6, 0.0227218/step, 33.2433 hours remaining, 176.097656 MB of memory 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 6273.2549 12303.5869 5038.7158 238.7960 -113164.5111 1179.4829 5.5530 0.0000 35107.4468 -53017.6748 307.5896 -88125.1216 -52825.7783 308.5978 -11664.8816 374.0804 455190.5400 -6.1335 -7.0506 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 -8.2025 -11.4085 -0.219207 0 0 -602.311 PRESSURE: 733100 -11612.1 -37.9121 -234.827 -37.9121 -11733.1 -32.9666 -220.952 -58.9929 -13513 GPRESSURE: 733100 580.786 100.606 -20.632 -111.889 491.882 -69.6761 -89.6981 -71.9818 -1474.85 PRESSAVG: 733100 684.06 -43.2948 -0.248764 -43.2948 431.73 136.547 14.2385 109.399 -1162.98 GPRESSAVG: 733100 684.573 -44.4718 5.88126 -35.7827 430.29 146.425 -0.551585 115.177 -1161.84 ENERGY: 733100 6333.3553 12150.3697 5112.4736 223.3171 -113362.1736 1206.5675 5.1170 0.0000 35306.9370 -53024.0365 309.3374 -88330.9735 -52833.0051 308.7860 -12286.0560 -134.0598 454708.9039 -15.7301 -15.6594 SMD 733200 -8.70344 -11.0187 -0.613673 0 0 -465.623 PRESSURE: 733200 -11415.4 15.9727 -11.1179 15.9727 -11470.1 148.713 0.815208 119.791 -13108.7 GPRESSURE: 733200 635.134 -81.3054 123.554 79.9401 569.607 20.8525 32.8059 18.6874 -1188.61 PRESSAVG: 733200 637.208 -123.529 76.5647 -123.529 638.38 69.969 89.9743 38.8381 -1282.98 GPRESSAVG: 733200 638.461 -114.197 65.8902 -129.459 642.152 63.6488 94.8465 35.4456 -1282.03 ENERGY: 733200 6346.3549 12159.8771 5040.3824 266.8089 -113233.8613 1156.8669 6.6969 0.0000 35372.2680 -52884.6061 309.9098 -88256.8741 -52692.9950 310.0416 -11998.0903 5.3770 455020.2064 -2.4631 -0.4735 SMD 733300 -9.12998 -10.7373 -1.21724 0 0 -256.294 PRESSURE: 733300 -11102.3 -293.566 126.933 -293.566 -10678.8 20.7677 138.582 -2.71742 -13018 GPRESSURE: 733300 913.19 -333.243 123.609 -113.1 1245.1 -89.0285 295.502 52.4436 -839.811 PRESSAVG: 733300 581.777 -146.476 75.8735 -146.476 713.61 -12.6199 88.7072 -37.4566 -1275.22 GPRESSAVG: 733300 581.66 -137.651 74.4662 -142.762 704.5 -6.277 106.938 -38.5396 -1267.91 ENERGY: 733300 6307.0827 12210.0014 5083.7421 240.4154 -113192.8024 1265.3639 4.0587 0.0000 35206.7450 -52875.3932 308.4596 -88082.1382 -52689.3181 308.9038 -11599.6797 439.4930 456447.0334 6.7241 6.0842 SMD 733400 -9.00872 -10.2454 -1.26126 0 0 -241.349 PRESSURE: 733400 -11603.8 -113.505 212.941 -113.505 -11269.4 -126.528 220.341 -137.452 -14033.1 GPRESSURE: 733400 512.398 -150.984 330.658 22.4281 748.886 62.0123 201.302 100.421 -1795.9 PRESSAVG: 733400 523.686 -181.047 190.263 -181.047 635.286 58.6125 200.367 41.9323 -1218.52 GPRESSAVG: 733400 526.075 -190.468 192.972 -181.423 639.34 56.8421 184.528 42.4292 -1224.22 ENERGY: 733400 6469.5184 12149.9064 5087.2666 254.6368 -113326.3040 1224.3373 2.3836 0.0000 35305.2211 -52833.0337 309.3224 -88138.2549 -52645.0288 309.6261 -12302.1163 -178.2047 455923.3050 -19.8486 -19.6029 SMD 733500 -8.56245 -10.3701 -0.905359 0 0 -365.335 PRESSURE: 733500 -11555.2 -345.161 -30.9457 -345.161 -11163.3 5.88537 -24.7657 -12.696 -13545.1 GPRESSURE: 733500 720.598 -103.321 -216.128 -114.787 1015.53 71.4185 91.1686 28.6413 -1445.86 PRESSAVG: 733500 624.184 -92.9096 184.074 -92.9096 777.226 11.9405 191.473 -2.81992 -1342.46 GPRESSAVG: 733500 631.543 -83.8938 191.612 -93.8786 782.422 13.8667 187.378 12.7167 -1334.77 ENERGY: 733500 6347.0371 12234.0596 5007.7862 245.7557 -113180.5383 1080.8064 2.2389 0.0000 35366.9734 -52895.8811 309.8634 -88262.8545 -52710.7991 309.6700 -12087.8533 96.7568 455960.6864 19.6505 26.3984 SMD 733600 -8.45052 -10.3345 -1.15296 0 0 -279.668 PRESSURE: 733600 -11559.5 -215.525 332.104 -215.525 -11630.3 157.417 341.062 131.78 -13955.4 GPRESSURE: 733600 912.721 -123.435 199.924 -106.545 619.972 174.225 161.21 2.88017 -1602.38 PRESSAVG: 733600 527.391 -76.9175 139.352 -76.9175 781.843 242.388 147.077 221.866 -1398.1 GPRESSAVG: 733600 525.937 -95.0798 132.808 -69.0098 784.793 235.878 156.338 200.315 -1408.07 ENERGY: 733600 6348.7706 12223.4257 5039.5703 261.8017 -113274.8619 1117.2200 2.7541 0.0000 35370.0596 -52911.2600 309.8905 -88281.3196 -52725.7380 308.3912 -12381.7438 -23.2290 455397.9109 -29.6214 -32.4452 SMD 733700 -8.68311 -10.5658 -1.13944 0 0 -284.712 PRESSURE: 733700 -12546 -262.534 102.415 -262.534 -11420.1 277.95 101.972 253.872 -13951.7 GPRESSURE: 733700 127.96 -353.584 120.932 -124.482 710.251 31.5164 -64.4407 118.008 -1634.04 PRESSAVG: 733700 520.303 -78.3022 155.607 -78.3022 859.762 70.7432 159.962 45.5295 -1384.83 GPRESSAVG: 733700 511.544 -72.1699 160.553 -80.6154 857.272 75.1505 151.147 49.1747 -1384.9 ENERGY: 733700 6344.9049 12277.5354 5033.5647 256.3618 -113044.9417 899.5810 2.1325 0.0000 35320.1252 -52910.7361 309.4530 -88230.8614 -52720.8685 309.1546 -12639.2820 -265.2767 455835.7848 -1.5897 -5.3608 SMD 733800 -8.64218 -10.4953 -0.626634 0 0 -463.205 PRESSURE: 733800 -11534.4 -276.682 77.1717 -276.682 -11215.9 541.317 83.5398 509.071 -13698.8 GPRESSURE: 733800 531.872 -67.8518 -79.2774 -195.885 820.546 337.499 116.308 235.179 -1540.91 PRESSAVG: 733800 542.243 -104.413 45.8319 -104.413 853.604 164.87 49.7794 137.498 -1315.41 GPRESSAVG: 733800 544.977 -102.85 31.4933 -105.191 852.005 161.052 54.2363 148.759 -1314.2 ENERGY: 733800 6385.4889 12233.5902 4990.2415 234.8316 -113182.3111 1060.1358 4.0461 0.0000 35378.5861 -52895.3908 309.9652 -88273.9769 -52702.0703 308.8955 -12149.6893 -62.8299 455520.2123 26.8112 27.5954 SMD 733900 -8.34185 -10.6208 -1.03947 0 0 -320.133 PRESSURE: 733900 -11609.9 -193.498 -29.0129 -193.498 -11160.5 390.823 -18.6779 369.661 -14101.5 GPRESSURE: 733900 456.858 -17.8496 -79.4235 50.0098 939.208 175.348 -162.06 161.972 -1790.2 PRESSAVG: 733900 624.871 -89.4837 121.479 -89.4837 816.04 111.667 129.976 85.495 -1446.93 GPRESSAVG: 733900 615.862 -82.9645 130.616 -84.3899 813.121 119.497 130.965 83.2481 -1446.23 ENERGY: 733900 6468.9804 12243.1604 5038.3102 262.3696 -113231.8136 1128.7128 2.6854 0.0000 35221.5359 -52866.0589 308.5892 -88087.5948 -52680.8494 309.8220 -12290.6406 -131.3793 455606.5433 -2.0074 -5.7499 SMD 734000 -8.41909 -10.0995 -0.887822 0 0 -373.164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 734000 -11033.5 -276.795 -463.845 -276.795 -11047.9 7.58386 -464.689 -17.1047 -13273.6 GPRESSURE: 734000 863.442 -91.2356 -313.91 -40.3344 877.061 115.971 -244.097 -79.0745 -970.91 PRESSAVG: 734000 663.424 20.7335 76.7858 20.7335 722.518 62.6465 83.8864 38.7143 -1398.2 GPRESSAVG: 734000 665.24 11.5882 83.627 10.767 724.819 58.5628 88.8475 33.9485 -1402.05 TIMING: 734000 CPU: 16751.3, 0.0227652/step Wall: 16751.3, 0.0227652/step, 33.3004 hours remaining, 176.097656 MB of memory 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 6412.3821 12338.1883 5030.6608 264.9246 -113138.7327 1073.5154 2.3481 0.0000 35122.6941 -52894.0194 307.7232 -88016.7135 -52707.3937 309.5390 -11785.0375 256.5308 456343.2221 -4.0866 -3.9982 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 -8.18977 -10.1984 -0.48187 0 0 -514.537 PRESSURE: 734100 -11225.1 103.838 11.8123 103.838 -11442.4 -326.452 7.73138 -335.405 -13497.5 GPRESSURE: 734100 663.582 164.776 -84.1454 8.69714 461.682 -164.662 -24.9745 -217.686 -1237.55 PRESSAVG: 734100 649.939 -111.054 24.5044 -111.054 790.75 57.4981 20.7794 42.4545 -1386.75 GPRESSAVG: 734100 653.415 -106.591 19.5699 -115.307 791.406 63.7967 33.1616 43.5977 -1384.39 ENERGY: 734100 6455.7655 12229.3687 5101.7515 260.7767 -113495.9059 1387.6637 1.7865 0.0000 35189.6192 -52869.1741 308.3096 -88058.7932 -52684.2544 310.2426 -12054.9999 -37.4288 455367.2780 17.9786 20.1448 SMD 734200 -8.08934 -10.5427 -0.273079 0 0 -587.417 PRESSURE: 734200 -11184.5 95.2 38.6298 95.2 -11114.3 -105.406 40.9722 -117.142 -13227.7 GPRESSURE: 734200 774.829 -60.141 -4.40787 60.9161 1017.81 15.6107 91.4189 -122.508 -985.624 PRESSAVG: 734200 514.115 -40.3767 137.224 -40.3767 736.598 72.4176 137.577 61.0672 -1300.09 GPRESSAVG: 734200 513.027 -44.8981 137.439 -28.9454 743.424 69.9678 127.654 58.6576 -1296.01 ENERGY: 734200 6442.9975 12275.4089 5084.4149 262.0321 -113377.5614 1283.0883 2.5730 0.0000 35132.9893 -52894.0573 307.8134 -88027.0467 -52710.6974 308.9390 -11842.1823 269.0042 455591.6209 -16.4578 -13.1866 SMD 734300 -8.54401 -10.6952 -0.435513 0 0 -531.336 PRESSURE: 734300 -11391 -269.554 52.2315 -269.554 -11385.4 250.255 66.6784 241.51 -13816.6 GPRESSURE: 734300 564.536 -438.969 109.842 -277.061 856.201 195.701 114.749 87.346 -1662.6 PRESSAVG: 734300 577.345 -38.1111 126.538 -38.1111 830.099 20.2105 135.005 12.4327 -1278.45 GPRESSAVG: 734300 587.395 -34.8226 124.485 -37.5856 829.159 20.7015 133.302 19.2639 -1287.04 ENERGY: 734300 6470.8700 12368.9251 5057.1793 244.7090 -113265.2856 1174.0321 2.8783 0.0000 35114.4105 -52832.2814 307.6506 -87946.6918 -52652.0768 309.3095 -12197.6808 -80.6209 456509.2513 42.9996 43.1714 SMD 734400 -8.44385 -10.6267 -0.387622 0 0 -548.321 PRESSURE: 734400 -11440.3 208.015 169.072 208.015 -11017.6 32.6644 186.062 19.896 -13353.1 GPRESSURE: 734400 839.795 -95.1452 50.5333 102.454 1163.39 65.0543 240.858 -195.697 -1073.49 PRESSAVG: 734400 521.245 -33.9786 147.536 -33.9786 800.422 31.4092 164.762 21.9001 -1405.76 GPRESSAVG: 734400 516.402 -37.5425 147.111 -47.8206 795.668 29.4212 163.973 19.907 -1403.02 ENERGY: 734400 6421.3340 12216.0774 5087.1343 233.2770 -113538.6208 1465.1434 2.3002 0.0000 35285.4886 -52827.8658 309.1495 -88113.3545 -52642.2903 309.8074 -11936.9914 309.8985 455419.6101 -28.0327 -30.3181 SMD 734500 -8.33156 -10.9465 -0.427994 0 0 -534.643 PRESSURE: 734500 -11859.5 -429.969 696.4 -429.969 -11733.1 433.105 713.356 426.437 -13311.6 GPRESSURE: 734500 526.91 -263.791 591.311 -125.621 566.416 286.875 407.731 425.871 -1369.98 PRESSAVG: 734500 510.211 -115.624 179.348 -115.624 828.743 76.6436 195.939 67.7926 -1362.04 GPRESSAVG: 734500 517.605 -111.005 180.134 -98.8502 821.309 74.3475 189.895 66.6311 -1366.55 ENERGY: 734500 6415.9966 12410.7036 5054.6127 244.0802 -112991.8479 1025.3366 1.4244 0.0000 34970.9246 -52868.7692 306.3935 -87839.6938 -52686.6972 309.8104 -12301.3825 -92.2164 455942.2155 -7.6962 -9.2111 SMD 734600 -8.85434 -10.775 -0.783893 0 0 -411.353 PRESSURE: 734600 -11794.9 -122.629 367.325 -122.629 -11879.7 15.6058 385.486 12.0037 -14195.3 GPRESSURE: 734600 357.57 -3.17682 297.103 -68.5114 319.225 -176.178 210.38 -57.2496 -1839.4 PRESSAVG: 734600 489.5 -21.1349 209.237 -21.1349 664.292 -63.5548 222.597 -69.451 -1093.67 GPRESSAVG: 734600 472.01 -17.3105 210.052 -28.5994 673.962 -66.8115 228.646 -58.2369 -1088.34 ENERGY: 734600 6421.2901 12341.7199 5048.7775 241.4708 -113089.0223 882.0686 2.1637 0.0000 35237.4563 -52914.0754 308.7287 -88151.5317 -52725.9302 309.4455 -12623.2941 -387.5347 455873.7932 20.0414 19.2120 SMD 734700 -8.60957 -10.4478 -1.02384 0 0 -328.343 PRESSURE: 734700 -11336.4 -53.4518 90.2908 -53.4518 -11653.1 361.903 107.733 360.496 -13691.2 GPRESSURE: 734700 840.121 -256.666 -73.4128 -100.635 708.164 86.1888 58.2515 128.739 -1275.21 PRESSAVG: 734700 511.287 -46.5669 224.697 -46.5669 713.481 123.295 241.194 118.652 -1179.61 GPRESSAVG: 734700 521.226 -51.0093 228.732 -44.4852 707.568 128.234 239.685 108.312 -1187.28 ENERGY: 734700 6381.8868 12264.0755 5062.4216 249.4218 -113306.1318 1149.7732 2.1319 0.0000 35432.1744 -52764.2466 310.4347 -88196.4210 -52580.1072 310.4671 -12226.8940 91.0247 455370.6814 15.0522 13.8392 SMD 734800 -8.20118 -10.5878 -0.975899 0 0 -345.346 PRESSURE: 734800 -12010.9 -185.615 337.891 -185.615 -11575.1 303.651 353.449 299.406 -13563.2 GPRESSURE: 734800 124.067 -191.085 263.095 -257.986 568.863 260.507 384.667 292.61 -1547.5 PRESSAVG: 734800 572.757 -15.341 163.206 -15.341 809.223 107.548 180.19 105.396 -1366.37 GPRESSAVG: 734800 574.191 -13.6717 164.833 -20.0342 810.233 102.15 171.312 113.871 -1356.28 ENERGY: 734800 6332.9148 12313.8757 5054.4190 249.0258 -113444.9322 1271.2620 2.3551 0.0000 35407.0665 -52814.0131 310.2147 -88221.0796 -52622.3514 310.2665 -12383.0736 -284.8579 455701.8528 5.2032 9.3827 SMD 734900 -8.09978 -10.6403 -0.932017 0 0 -360.938 PRESSURE: 734900 -11604 173.534 -0.387219 173.534 -11131.8 -127.882 16.815 -140.168 -13573.6 GPRESSURE: 734900 340.365 195.701 83.1156 144.344 839.854 144.788 21.5861 -48.4464 -1592.38 PRESSAVG: 734900 587.61 -171.305 13.9006 -171.305 790.908 25.4467 31.2002 21.7761 -1338.76 GPRESSAVG: 734900 590.786 -169.277 1.17972 -166.467 793.424 16.9247 45.8082 22.0021 -1339.14 ENERGY: 734900 6316.3526 12236.3781 5034.3194 248.3061 -113316.8154 1212.5425 3.2320 0.0000 35350.7271 -52914.9577 309.7211 -88265.6848 -52728.0500 309.7494 -12103.1714 -137.3865 455912.8584 13.2535 15.0236 SMD 735000 -8.51623 -10.73 -0.78425 0 0 -412.618 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 735000 -11469 -231.442 60.7466 -231.442 -11324.1 -720.982 64.7009 -725.543 -13201.4 GPRESSURE: 735000 771.734 -136.893 4.39655 -283.756 1136.76 -419.816 -41.1992 -391.151 -1093.9 PRESSAVG: 735000 574.49 0.942449 14.4138 0.942449 810.154 -2.82559 24.7695 -10.7657 -1313.26 GPRESSAVG: 735000 574.131 -1.60395 26.4584 -6.45854 813.98 15.7089 12.0306 -23.1161 -1315.62 TIMING: 735000 CPU: 16774.2, 0.0228339/step Wall: 16774.2, 0.0228339/step, 33.3946 hours remaining, 176.097656 MB of memory 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 6407.0241 12330.8384 5097.2272 231.6263 -113732.4875 1519.1693 1.0870 0.0000 35156.0521 -52989.4631 308.0155 -88145.5152 -52807.8563 309.7105 -11998.1792 271.5304 454535.1484 23.7937 24.1622 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 -8.67278 -10.5565 -1.12517 0 0 -294.531 PRESSURE: 735100 -11884.9 -259.492 -123.139 -259.492 -11885.8 170.562 -112.792 164.338 -13617.9 GPRESSURE: 735100 619.947 -43.8452 23.7574 -212.434 344.087 264.316 34.9569 199.326 -1248.5 PRESSAVG: 735100 483.643 -103.41 66.1071 -103.41 808.553 -31.2977 70.6271 -36.861 -1289.62 GPRESSAVG: 735100 481.794 -108.836 64.4201 -90.0739 802.715 -42.9556 73.9694 -32.7345 -1282.41 ENERGY: 735100 6460.3765 12345.6631 5076.5969 243.0591 -113413.7721 1259.1765 1.8325 0.0000 35066.6342 -52960.4333 307.2320 -88027.0675 -52775.7897 309.7091 -12462.8544 -94.8218 455091.1041 0.8594 0.7009 SMD 735200 -8.72781 -10.3508 -0.841939 0 0 -393.272 PRESSURE: 735200 -12538.4 -46.5826 -33.47 -46.5826 -11848.8 262.574 -24.6961 250.949 -13803.3 GPRESSURE: 735200 270.399 -100.019 -16.0602 -113.293 262.789 156.052 -40.4338 38.769 -1334.45 PRESSAVG: 735200 477.192 -115.228 -48.5815 -115.228 787.717 78.1717 -43.2841 65.5476 -1240.58 GPRESSAVG: 735200 480.357 -114.815 -65.5543 -127.421 786.75 77.2497 -39.6069 61.6946 -1242.47 ENERGY: 735200 6492.1635 12325.8160 5029.8810 245.8499 -113412.3155 991.1204 1.1964 0.0000 35427.5893 -52898.6991 310.3945 -88326.2883 -52715.2868 310.4840 -12730.1773 -267.0857 455831.8292 8.1088 8.2124 SMD 735300 -8.61934 -10.2768 -1.01315 0 0 -334.143 PRESSURE: 735300 -12209.7 -98.2688 -131.499 -98.2688 -11750.7 117.895 -120.753 104.214 -13417 GPRESSURE: 735300 514.077 -181.252 -111.388 -37.5053 511.881 34.7747 -92.3066 -159.589 -1119.7 PRESSAVG: 735300 514.542 -18.5365 -29.7999 -18.5365 676.165 4.14979 -17.5579 -7.06568 -1245.89 GPRESSAVG: 735300 508.507 -15.1936 -23.5359 -24.4189 677.448 -1.77612 -19.7752 3.72076 -1250.66 ENERGY: 735300 6424.8546 12295.8198 5104.9298 252.2542 -113163.0098 1011.0069 2.1765 0.0000 35215.8102 -52856.1578 308.5390 -88071.9680 -52674.9824 310.5862 -12459.1327 -31.2484 455943.9981 -18.3954 -21.5679 SMD 735400 -8.20801 -10.5102 -0.53513 0 0 -500.551 PRESSURE: 735400 -11556.9 -152.337 98.1933 -152.337 -11233.4 192.51 105.567 181.492 -13107.7 GPRESSURE: 735400 692.447 -44.1147 145.288 -297.622 744.911 159.615 69.9806 111.512 -1073.24 PRESSAVG: 735400 532.934 -173.246 11.6452 -173.246 629.531 81.5582 20.6086 70.5344 -1143.7 GPRESSAVG: 735400 530.441 -170.698 17.7829 -159.555 628.854 88.6763 26.7669 55.3726 -1149.09 ENERGY: 735400 6316.7515 12289.7663 5026.4771 249.2681 -113370.0393 1284.9256 1.3611 0.0000 35347.3204 -52854.1691 309.6912 -88201.4895 -52664.1272 309.8299 -11965.9845 121.3729 455635.4150 6.2543 3.4014 SMD 735500 -8.72584 -10.5046 -0.500273 0 0 -513.008 PRESSURE: 735500 -11276.7 -214.93 -32.994 -214.93 -11358.3 47.0909 -18.77 43.758 -13596.7 GPRESSURE: 735500 815.988 -130.827 30.7216 -303.681 920.928 126.598 169.83 12.6623 -1293.42 PRESSAVG: 735500 500.457 -136.796 -46.7849 -136.796 759.739 -25.4955 -34.3373 -33.8336 -1227.67 GPRESSAVG: 735500 505.238 -138.364 -45.4918 -145.432 759.568 -19.7551 -47.3268 -17.9981 -1222.63 ENERGY: 735500 6400.3703 12335.6545 5024.5875 254.7062 -113513.3406 1305.2965 1.5573 0.0000 35317.9634 -52873.2049 309.4340 -88191.1683 -52687.5956 309.6338 -12077.2506 147.8307 454726.4695 10.8430 14.0585 SMD 735600 -8.88943 -10.8287 -0.898625 0 0 -374.97 PRESSURE: 735600 -11623.5 -46.3436 295.313 -46.3436 -11702.1 274.163 311.203 270.334 -13280.1 GPRESSURE: 735600 723.811 7.7866 159.955 -56.4137 631.151 150.888 140.205 146.523 -1261.62 PRESSAVG: 735600 551.665 -38.075 89.6787 -38.075 674.81 93.3926 105.393 89.2512 -1209.05 GPRESSAVG: 735600 551.733 -34.5847 102.272 -41.1306 679.113 98.2592 106.502 85.7457 -1210.64 ENERGY: 735600 6380.4959 12195.4101 5057.8218 248.4581 -113241.3925 1197.5845 1.2135 0.0000 35209.7339 -52950.6748 308.4858 -88160.4086 -52765.5167 310.3907 -12201.9019 31.1132 455587.5286 5.8090 6.7345 SMD 735700 -8.85789 -10.5956 -0.751935 0 0 -426.276 PRESSURE: 735700 -11788.9 -175.455 -186.36 -175.455 -11599.6 -135.367 -169.039 -142.189 -13174.3 GPRESSURE: 735700 812.698 -42.6012 -170.647 -28.9003 530.082 -291.331 54.5326 -104.828 -1111.92 PRESSAVG: 735700 609.295 -187.837 16.1257 -187.837 649.725 -22.9632 31.7411 -27.3866 -1239.51 GPRESSAVG: 735700 614.749 -186.694 -1.68151 -188.805 643.542 -35.301 44.8701 -30.8124 -1243.14 ENERGY: 735700 6375.0134 12219.4741 5055.3031 244.9475 -113648.6816 1360.2360 2.1496 0.0000 35406.0524 -52985.5057 310.2058 -88391.5581 -52800.8092 309.7116 -12187.5733 76.9522 454857.6307 6.5034 5.0505 SMD 735800 -8.73524 -10.6549 -0.724837 0 0 -436.037 PRESSURE: 735800 -11631.9 -328.905 34.2063 -328.905 -12098.9 66.5533 49.9276 65.9513 -13348.3 GPRESSURE: 735800 771.238 -376.355 161 -387.31 313.319 -48.0711 128.237 46.3572 -1131.19 PRESSAVG: 735800 625.13 -183.775 -44.4404 -183.775 594.353 22.4256 -28.2268 19.8955 -1190.63 GPRESSAVG: 735800 620.881 -191.271 -34.5918 -178.714 589.455 19.9005 -42.8809 26.0058 -1176.31 ENERGY: 735800 6479.6870 12232.2069 5035.5942 242.9745 -113222.3097 1209.4363 1.9186 0.0000 35086.3612 -52934.1308 307.4049 -88020.4921 -52753.5733 309.2452 -12359.7167 -15.5443 455747.7177 9.6193 11.3422 SMD 735900 -8.35473 -10.9352 -0.750566 0 0 -427.447 PRESSURE: 735900 -11648.5 -236.027 29.352 -236.027 -11789.5 20.9176 40.9876 25.5196 -13500.6 GPRESSURE: 735900 600.65 -117.374 300.266 -75.9476 665.543 -23.3145 181.951 53.1875 -1186.95 PRESSAVG: 735900 638.928 -156.968 103.664 -156.968 551.311 -3.13296 116.592 -0.0313939 -1180.64 GPRESSAVG: 735900 639.131 -150.535 99.2999 -156.061 555.454 1.63459 120.099 -3.6531 -1186.13 ENERGY: 735900 6453.1381 12160.5653 5044.0500 260.3759 -113350.3693 1152.3547 0.9893 0.0000 35236.9997 -53041.8964 308.7247 -88278.8961 -52855.1571 309.5351 -12312.8730 26.4144 455557.1985 3.2008 2.8190 SMD 736000 -8.1769 -10.8514 -0.744633 0 0 -429.855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 736000 -11927 79.4231 -118.613 79.4231 -11801.4 26.0782 -99.464 28.8027 -13522.9 GPRESSURE: 736000 277.97 -154.471 1.31987 -105.597 258.8 -31.8859 96.0045 119.234 -1519.47 PRESSAVG: 736000 627.934 -124.544 127.743 -124.544 677.927 60.7191 145.287 64.8972 -1261.7 GPRESSAVG: 736000 617.953 -125.997 126.959 -115.84 679.252 59.5774 144.593 71.9023 -1262.71 TIMING: 736000 CPU: 16797, 0.0228106/step Wall: 16797, 0.0228106/step, 33.3542 hours remaining, 176.097656 MB of memory 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 6459.5823 12364.7601 5019.7860 250.8602 -112952.5526 934.0143 1.8271 0.0000 34948.2341 -52973.4884 306.1947 -87921.7226 -52786.5784 308.8557 -12417.1098 -327.5669 457142.1430 14.7202 11.4987 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 -8.60927 -10.559 -1.09685 0 0 -307.845 PRESSURE: 736100 -12301.7 -408.625 -293.519 -408.625 -11998.8 -5.29421 -272.487 -1.08554 -13487.7 GPRESSURE: 736100 178.947 -220.125 -33.9394 -111.112 403.077 125.61 -109.62 159.641 -1091.97 PRESSAVG: 736100 594.116 -49.0184 37.2732 -49.0184 662.703 -41.3687 56.2519 -36.9547 -1227.44 GPRESSAVG: 736100 605.818 -58.2618 33.8298 -52.7457 665.172 -36.9163 61.7433 -46.0759 -1227.19 ENERGY: 736100 6421.2167 12395.8613 5019.8670 240.5791 -113531.0470 1155.9570 2.1325 0.0000 35320.5635 -52974.8698 309.4568 -88295.4333 -52790.6435 308.6122 -12596.0758 -169.9804 456310.2969 9.7945 14.6013 SMD 736200 -8.84626 -10.4562 -0.870375 0 0 -386.868 PRESSURE: 736200 -11838.5 -290.726 -235.73 -290.726 -11469.9 21.0565 -214.131 8.8079 -13038.3 GPRESSURE: 736200 490.402 -257.761 65.3773 -190.644 702.567 -140.725 -192.566 -151.576 -994.864 PRESSAVG: 736200 540.578 -152.77 -56.8957 -152.77 594.357 -55.8078 -34.7032 -59.2753 -1189.45 GPRESSAVG: 736200 535.986 -143.361 -56.771 -163.563 590.473 -63.1951 -40.3434 -54.9112 -1188.78 ENERGY: 736200 6328.9591 12326.0262 5048.8951 249.5594 -113537.2379 1333.5709 3.6687 0.0000 35289.1323 -52957.4262 309.1814 -88246.5585 -52766.1369 309.8327 -12115.6015 66.0349 455796.1231 -18.1706 -20.7727 LDB: ============= START OF LOAD BALANCING ============== 16810.2 LDB: ============== END OF LOAD BALANCING =============== 16810.2 SMD 736300 -8.79359 -10.6905 -1.2445 0 0 -257.247 PRESSURE: 736300 -12001.3 25.5475 -280.403 25.5475 -12032.9 177.454 -258.496 165.011 -13061.8 GPRESSURE: 736300 -34.1116 156.71 -151.681 208.347 108.215 75.2472 -72.0885 24.9954 -1496.38 PRESSAVG: 736300 512.517 -52.9044 -36.7615 -52.9044 641.259 -24.0003 -14.4078 -35.1154 -1221.04 GPRESSAVG: 736300 503.301 -56.4687 -31.6756 -51.0334 640.394 -23.3102 -9.8206 -33.6325 -1234.12 ENERGY: 736300 6355.8071 12244.5703 5053.0555 244.4618 -113207.1086 1057.4624 3.5348 0.0000 35382.4609 -52865.7557 309.9991 -88248.2166 -52673.5065 309.9717 -12365.3360 -474.0938 456822.4769 -22.4219 -30.1424 LDB: ============= START OF LOAD BALANCING ============== 16812.5 LDB: TIME 16812.5 LOAD: AVG 1.57186 MAX 1.6164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29406 LDB: TIME 16812.5 LOAD: AVG 1.57186 MAX 1.6164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29406 LDB: ============== END OF LOAD BALANCING =============== 16812.5 SMD 736400 -8.96321 -10.3163 -1.02636 0 0 -333.374 PRESSURE: 736400 -11769.5 141.964 -5.75279 141.964 -11435.5 151.976 18.4742 149.814 -12977.9 GPRESSURE: 736400 544.267 160.556 -80.6576 -0.25365 643.511 -6.36841 10.5648 -52.0251 -1063.5 PRESSAVG: 736400 474.533 -16.6563 -28.404 -16.6563 680.458 -45.4414 -7.03221 -55.2525 -1095.71 GPRESSAVG: 736400 480.005 -21.5379 -24.3075 -13.5847 682.992 -38.5274 -13.7445 -60.739 -1089.59 ENERGY: 736400 6427.0590 12192.3277 5030.5823 247.6860 -113398.7618 1300.0102 2.9123 0.0000 35364.7601 -52833.4240 309.8440 -88198.1842 -52641.7198 310.2378 -12060.9888 41.4260 455568.4512 19.7599 24.4684 SMD 736500 -8.63319 -10.3753 -0.519203 0 0 -509.905 PRESSURE: 736500 -11628.8 -228.875 -59.8407 -228.875 -10856.7 495.334 -42.5054 485.263 -13300 GPRESSURE: 736500 464.914 -168.238 -285.262 -113.209 856.98 313.736 -126.864 236.13 -879.55 PRESSAVG: 736500 566.863 -2.8852 51.9913 -2.8852 714.5 28.3833 74.1835 23.064 -1130 GPRESSAVG: 736500 565.314 -5.08342 49.8487 -2.61126 713.367 21.6899 76.1645 18.6902 -1122.66 ENERGY: 736500 6361.5215 12208.3669 5068.0108 237.8684 -113415.1642 1418.1013 1.9259 0.0000 35306.4655 -52812.9039 309.3333 -88119.3694 -52617.1811 309.5950 -11928.5061 147.4480 455574.0755 50.4542 52.0083 SMD 736600 -8.30816 -10.6567 -0.543765 0 0 -501.72 PRESSURE: 736600 -11194.5 -405.294 114.954 -405.294 -10856.4 2.90679 136.021 -18.6265 -12901.2 GPRESSURE: 736600 923.701 -283.932 -12.9908 -187.877 930.449 -53.7654 172.411 -124.188 -801.827 PRESSAVG: 736600 554.009 -114.873 2.48928 -114.873 624.64 -18.2534 21.2287 -34.2334 -1217.63 GPRESSAVG: 736600 554.472 -114.926 -7.84135 -123.329 622.835 -15.0668 15.1316 -33.4048 -1218.78 ENERGY: 736600 6295.7306 12296.9015 5041.0244 250.7656 -113221.7841 1170.0303 3.5853 0.0000 35347.9915 -52815.7550 309.6971 -88163.7465 -52624.8234 309.6156 -11650.6995 350.7741 455150.4716 -12.9940 -13.8230 SMD 736700 -8.57295 -10.505 -0.966188 0 0 -355.32 PRESSURE: 736700 -11421.6 -499.651 147.872 -499.651 -10683.5 -61.1918 173.341 -77.9008 -13166.9 GPRESSURE: 736700 796.544 -339.242 95.188 -326.274 1020.26 35.7092 113.566 90.0925 -1249.39 PRESSAVG: 736700 538.485 -93.2795 6.77091 -93.2795 667.908 -10.4486 30.2948 -31.5538 -1259.82 GPRESSAVG: 736700 540.982 -83.542 16.0013 -87.5111 677.888 -9.34354 33.8695 -26.9889 -1265.55 ENERGY: 736700 6355.1450 12197.7171 5002.0161 266.0761 -113269.0732 1167.3206 4.0037 0.0000 35473.3818 -52803.4128 310.7957 -88276.7945 -52611.9313 309.8749 -11757.3380 189.1365 455242.1321 -17.8092 -15.5599 SMD 736800 -8.97031 -10.6883 -0.874644 0 0 -387.469 PRESSURE: 736800 -12089.1 -61.9006 21.9197 -61.9006 -12018.7 10.5423 47.9402 -2.23221 -13641.4 GPRESSURE: 736800 313.591 38.6527 54.094 43.1322 289.025 156.587 -3.1365 148.266 -1623.66 PRESSAVG: 736800 576.046 -216.022 -38.0075 -216.022 689.706 -30.577 -12.2927 -44.1824 -1225.04 GPRESSAVG: 736800 580.69 -219.128 -42.026 -215.401 694.226 -26.4077 -1.35622 -36.8182 -1216.3 ENERGY: 736800 6421.0678 12243.5468 5063.3137 244.7877 -113137.2080 1169.3207 4.2638 0.0000 35190.5370 -52800.3704 308.3176 -87990.9075 -52616.6042 309.3087 -12583.0807 -340.3490 456751.1122 13.5719 19.5380 SMD 736900 -9.07333 -10.8099 -1.12347 0 0 -301.375 PRESSURE: 736900 -12243.6 41.9374 -111.578 41.9374 -11590.5 -123.64 -88.8989 -140.264 -13406.9 GPRESSURE: 736900 472.548 124.731 -197.159 53.633 647.346 -142.587 -75.8877 -104.783 -1241.9 PRESSAVG: 736900 549.366 -74.2752 -22.909 -74.2752 651.581 85.1591 1.27344 70.0932 -1232.39 GPRESSAVG: 736900 550.24 -72.8625 -26.2913 -67.3005 645.467 84.5118 -4.44311 61.2155 -1232.28 ENERGY: 736900 6397.3836 12377.0595 5080.8101 219.0943 -113181.6144 1142.1801 3.9506 0.0000 35185.0191 -52776.1172 308.2693 -87961.1363 -52596.9516 309.0820 -12413.6725 -40.6687 456615.1218 -10.4814 -12.1894 SMD 737000 -9.0278 -10.6642 -1.35242 0 0 -222.188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 737000 -11842.5 -420.41 137.591 -420.41 -10855.5 -216.45 156.664 -237.826 -13493.4 GPRESSURE: 737000 922.253 -298.791 111.908 -277.747 1293.65 -119.504 211.087 -197.588 -1046.99 PRESSAVG: 737000 571.773 -155.114 40.0269 -155.114 703.217 -40.6591 61.3915 -58.1672 -1308.58 GPRESSAVG: 737000 566.605 -154.412 43.9808 -159.511 696.167 -49.6707 64.5973 -59.2955 -1309.4 TIMING: 737000 CPU: 16819.9, 0.0229494/step Wall: 16819.9, 0.0229494/step, 33.5507 hours remaining, 176.097656 MB of memory 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 6361.5722 12343.0848 5037.3166 231.2643 -113340.7253 1432.1339 3.9744 0.0000 35126.1228 -52805.2562 307.7532 -87931.3790 -52624.6067 309.2138 -12063.8075 389.6357 455446.0065 -11.1966 -15.5413 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 -9.04609 -10.3432 -1.07927 0 0 -317.425 PRESSURE: 737100 -11810.6 -323.262 206.9 -323.262 -11887.4 -307.29 227.019 -326.239 -13933.7 GPRESSURE: 737100 523.411 -112.904 107.236 -295.286 335.563 -312.355 174.911 -53.4506 -1533.18 PRESSAVG: 737100 570.868 -103.863 -50.9782 -103.863 693.932 -72.5552 -31.3702 -91.5295 -1333.16 GPRESSAVG: 737100 557.175 -112.502 -46.9824 -96.2593 694.39 -69.1793 -38.0204 -86.1861 -1328.84 ENERGY: 737100 6440.9211 12387.0791 5100.0741 242.3011 -113403.0800 1293.8243 3.9683 0.0000 35089.8198 -52845.0922 307.4352 -87934.9119 -52666.3464 309.3366 -12543.9338 -224.7364 456512.7800 -22.7850 -25.7577 SMD 737200 -8.81404 -10.3516 -0.711833 0 0 -445.418 PRESSURE: 737200 -11661.5 -701.146 121.684 -701.146 -12107.5 -183.021 148.996 -198.016 -13453 GPRESSURE: 737200 530.509 -335.451 263.087 -547.851 268.397 -269.849 202.408 -239.734 -1253.11 PRESSAVG: 737200 721.563 -191.159 46.9792 -191.159 621.97 -95.5628 70.0649 -114.728 -1282.51 GPRESSAVG: 737200 731.406 -180.772 41.9187 -199.994 625.068 -92.2097 77.9261 -105.088 -1290.44 ENERGY: 737200 6456.5310 12270.1194 5105.3137 222.2822 -113314.4138 1149.6336 4.7963 0.0000 35293.0885 -52812.6491 309.2161 -88105.7376 -52628.6857 309.7314 -12407.3619 -151.4017 456060.1557 20.3400 22.0110 SMD 737300 -8.79094 -10.6988 -0.690029 0 0 -453.341 PRESSURE: 737300 -11427.6 -386.603 118.552 -386.603 -11780 31.6958 140.03 19.8515 -13481.7 GPRESSURE: 737300 652.694 -200.032 468.246 -132.108 624.149 -51.5276 257.145 -91.2557 -1438.54 PRESSAVG: 737300 603.218 -86.4498 40.4217 -86.4498 615.517 -54.5037 64.548 -66.915 -1182.63 GPRESSAVG: 737300 598.571 -88.8527 48.8741 -90.8102 618.845 -61.7806 49.2673 -67.9246 -1187.86 ENERGY: 737300 6405.8504 12084.2719 5084.9456 244.9795 -113457.1945 1356.8627 3.5114 0.0000 35434.5977 -52842.1754 310.4559 -88276.7731 -52651.2016 310.2907 -12229.7546 -53.8989 455017.4155 12.0333 9.8528 SMD 737400 -9.17987 -10.7623 -1.01562 0 0 -340.58 PRESSURE: 737400 -11460.4 -231.833 37.1115 -231.833 -10918.8 -175.376 61.6424 -190.774 -13308.3 GPRESSURE: 737400 493.746 -49.1332 142.818 -114.124 1122.72 -51.9506 254.877 -116.32 -1132.43 PRESSAVG: 737400 621.063 -89.1257 10.6759 -89.1257 693.897 -70.7146 36.3912 -82.4733 -1288.76 GPRESSAVG: 737400 633.012 -93.2131 8.7438 -96.7479 685.584 -60.8208 45.4684 -93.8274 -1288.13 ENERGY: 737400 6381.3614 12265.8948 5096.2238 236.7435 -113168.4798 1061.9873 3.8349 0.0000 35287.5289 -52834.9052 309.1674 -88122.4341 -52642.2446 309.9190 -11895.8282 161.3454 455736.6449 8.7334 10.1567 SMD 737500 -9.17072 -10.7766 -0.674958 0 0 -459.271 PRESSURE: 737500 -11644.5 -338.312 -182.291 -338.312 -11950.1 -358.779 -165.569 -378.763 -13561.2 GPRESSURE: 737500 737.653 -170.817 6.43891 -343.226 630.923 -254.124 10.4724 -411.996 -1724.28 PRESSAVG: 737500 640.314 -78.8391 -20.6413 -78.8391 681.073 -58.8039 -0.539056 -74.8922 -1320.5 GPRESSAVG: 737500 639.981 -60.3739 -23.5203 -70.3855 690.542 -61.9967 5.07738 -68.6597 -1315.94 ENERGY: 737500 6384.6433 12218.6798 5066.5870 245.4458 -113322.4217 1221.0177 2.8675 0.0000 35286.3681 -52896.8125 309.1572 -88183.1805 -52712.2867 308.9107 -12385.2674 -118.5687 455120.1048 0.2948 4.8596 SMD 737600 -8.87086 -10.9198 -0.654657 0 0 -466.67 PRESSURE: 737600 -12332.5 -186.661 -53.4215 -186.661 -12556.3 -49.6827 -32.6443 -58.7978 -14298.2 GPRESSURE: 737600 -18.6263 -224.128 -69.5816 -127.499 104.158 -17.9905 33.0983 197.507 -2103.22 PRESSAVG: 737600 568.729 -73.4582 21.251 -73.4582 637.991 -87.5212 37.6896 -103.361 -1221.56 GPRESSAVG: 737600 571.198 -79.2347 29.9241 -75.0156 636.568 -91.0491 21.996 -104.568 -1223.76 ENERGY: 737600 6377.7277 12210.1096 5076.9020 246.5027 -113046.3597 922.1600 3.8076 0.0000 35348.2628 -52860.8872 309.6995 -88209.1501 -52671.9598 308.9401 -13062.3401 -672.5622 456114.5602 -4.9460 -5.3328 SMD 737700 -8.45022 -10.8532 -0.887959 0 0 -385.97 PRESSURE: 737700 -11518 -355.593 289.418 -355.593 -11790.6 -44.2129 318.482 -50.7624 -13567.7 GPRESSURE: 737700 540.677 -221.233 63.5903 -224.705 590.922 17.3069 276.668 -95.1381 -1244.12 PRESSAVG: 737700 590.235 -145.001 62.6175 -145.001 700.937 -59.8954 88.3742 -69.2707 -1212.27 GPRESSAVG: 737700 584.486 -157.152 55.9896 -146.463 701.544 -57.6364 95.5501 -78.1583 -1208.61 ENERGY: 737700 6256.3363 12238.2353 5047.7094 229.7971 -113260.4168 1197.6980 4.3695 0.0000 35414.2713 -52871.9999 310.2778 -88286.2712 -52683.5545 309.3037 -12292.0766 -37.5084 456344.7302 26.3009 25.8080 SMD 737800 -8.35774 -10.7741 -1.04957 0 0 -330.175 PRESSURE: 737800 -11301.2 124.571 218.51 124.571 -11821.4 -241.859 235.761 -243.425 -13193 GPRESSURE: 737800 869.909 2.01313 138.195 -5.68179 606.307 91.8702 -91.1151 -73.8336 -791.293 PRESSAVG: 737800 577.087 -174.762 -25.4358 -174.762 602.892 -5.27849 -1.4983 -8.48483 -1170.37 GPRESSAVG: 737800 574.767 -164.169 -20.796 -165.039 602.659 -5.41769 5.24721 -11.4539 -1177.83 ENERGY: 737800 6419.1164 12267.5020 5057.2565 236.2932 -113626.0268 1516.7005 1.7221 0.0000 35235.3724 -52892.0637 308.7104 -88127.4361 -52710.4734 309.4743 -12105.2046 228.3075 456698.4989 3.2031 -0.1360 SMD 737900 -8.17336 -10.9651 -1.26455 0 0 -255.839 PRESSURE: 737900 -11360.4 285.723 440.974 285.723 -10829.6 -94.694 453.433 -93.794 -13211.8 GPRESSURE: 737900 868.886 -61.009 109.113 15.3822 1168.65 -140.821 230.368 31.3542 -911.318 PRESSAVG: 737900 523.236 -39.0671 50.2846 -39.0671 661.414 -46.2351 64.164 -44.5892 -1206.57 GPRESSAVG: 737900 530.134 -46.8996 36.1517 -44.6003 646.552 -54.358 63.2851 -35.4804 -1203.59 ENERGY: 737900 6400.6780 12246.8040 5000.5687 254.4031 -113494.6939 1392.9277 1.3279 0.0000 35335.0443 -52862.9401 309.5837 -88197.9845 -52680.4513 309.3944 -11800.6059 375.4048 457213.8317 -7.3061 -8.9684 SMD 738000 -8.19077 -10.8401 -0.991268 0 0 -351.123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 738000 -12220.8 213.475 107.642 213.475 -11209 -137.626 112.501 -131.045 -13857.3 GPRESSURE: 738000 140.016 -61.9643 69.0604 -19.8702 922.008 -133.207 87.1694 200.688 -1723.64 PRESSAVG: 738000 538.86 -46.083 71.5143 -46.083 641.862 -19.0775 77.7064 -15.6492 -1122.68 GPRESSAVG: 738000 538.308 -44.7986 71.4479 -42.9073 644.6 -7.6056 77.2115 -19.3265 -1124.42 TIMING: 738000 CPU: 16842.7, 0.0228082/step Wall: 16842.7, 0.0228082/step, 33.338 hours remaining, 176.097656 MB of memory 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 6484.9969 12281.3809 5041.8971 259.0076 -113394.0621 1155.8719 0.8081 0.0000 35297.4982 -52872.6014 309.2547 -88170.0996 -52689.5755 309.3515 -12429.0176 -220.5377 456918.2357 19.3482 19.4963 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 -8.44179 -10.9312 -0.666886 0 0 -464.159 PRESSURE: 738100 -11253.4 243.652 -90.1159 243.652 -10780.8 -291.734 -77.6634 -284.482 -12474.9 GPRESSURE: 738100 1145.5 -105.587 -38.6076 -38.1274 1133.37 -60.5652 -119.464 14.8423 -585.257 PRESSAVG: 738100 486.635 -77.4986 11.7396 -77.4986 660.275 -97.5549 22.0727 -88.9801 -1148.21 GPRESSAVG: 738100 487.577 -78.8716 16.8505 -68.1866 671.804 -98.6738 18.2059 -87.6153 -1145.29 ENERGY: 738100 6320.1128 12364.0543 5030.0520 248.3472 -113587.0245 1465.6310 1.0615 0.0000 35325.7148 -52832.0508 309.5019 -88157.7656 -52643.6454 309.4179 -11503.0484 564.5372 456182.8915 -0.4348 4.6960 SMD 738200 -8.55115 -10.7589 -0.606973 0 0 -485.32 PRESSURE: 738200 -11984 -141.525 -216.448 -141.525 -11367 -171.479 -196.438 -170.911 -13520.5 GPRESSURE: 738200 544.688 -223.45 -96.2595 -242.724 682.412 17.1866 -64.6391 79.2799 -1477.36 PRESSAVG: 738200 491.708 -81.8814 31.855 -81.8814 641.258 -221.418 48.9046 -215.202 -1173.04 GPRESSAVG: 738200 493.581 -75.0273 32.153 -95.1956 642.127 -218.672 51.1041 -210.189 -1179.81 ENERGY: 738200 6387.0667 12229.1966 5021.9209 243.9593 -113454.7149 1183.5064 2.5413 0.0000 35514.5012 -52872.0224 311.1560 -88386.5236 -52685.6563 310.2116 -12290.5019 -83.4212 456613.9430 -13.3570 -14.6998 SMD 738300 -8.43716 -10.5293 -0.648094 0 0 -471.382 PRESSURE: 738300 -12377 -147.184 -52.483 -147.184 -11704.9 -280.77 -39.0956 -292.569 -13399.2 GPRESSURE: 738300 135.417 -7.74533 59.2495 -79.7634 302.053 -189.302 9.67717 21.0019 -1177.6 PRESSAVG: 738300 569.717 -57.8667 85.3596 -57.8667 587.646 -137.163 103.968 -144.47 -1190.48 GPRESSAVG: 738300 568.794 -49.6737 75.362 -63.645 575.777 -148.243 102.567 -148.401 -1183.16 ENERGY: 738300 6593.2632 12267.7003 5030.7091 250.6824 -113532.9298 1244.9836 2.0092 0.0000 35309.2484 -52834.3336 309.3577 -88143.5820 -52657.2095 310.1047 -12493.7295 -246.7105 456487.7256 -11.0387 -12.8635 SMD 738400 -8.25564 -11.0355 -0.802906 0 0 -417.949 PRESSURE: 738400 -11445.9 -253.907 -412.783 -253.907 -11733.5 -51.3458 -397.511 -63.9792 -13295.5 GPRESSURE: 738400 793.252 -243.011 -110.825 -36.9914 720.655 69.2443 -136.483 33.0873 -996.266 PRESSAVG: 738400 572.799 -75.619 -136.513 -75.619 648.618 -74.4936 -122.464 -86.8491 -1172.98 GPRESSAVG: 738400 567.981 -84.3149 -127.782 -61.9661 656.219 -66.9019 -113.746 -81.5321 -1178.08 ENERGY: 738400 6453.2430 12226.8559 5003.9427 254.4437 -113444.0192 1454.5314 3.0284 0.0000 35226.6423 -52821.3319 308.6339 -88047.9742 -52633.1280 310.0109 -12158.3130 172.5468 456493.0652 16.1454 15.3722 SMD 738500 -8.54657 -11.1733 -0.523781 0 0 -515.263 PRESSURE: 738500 -11663 93.1109 -362.356 93.1109 -11861.1 -120.973 -347.969 -129.594 -13552.6 GPRESSURE: 738500 279.361 -20.5157 -270.824 231.053 244.293 -9.5803 -306.478 -70.8292 -1410.63 PRESSAVG: 738500 597.569 -58.3279 -79.0437 -58.3279 676.07 -13.4679 -63.4924 -25.8043 -1265.29 GPRESSAVG: 738500 602.884 -54.5807 -76.6367 -73.9379 674.37 -9.01588 -70.6766 -24.108 -1265.31 ENERGY: 738500 6497.0498 12260.1881 5020.7784 233.0218 -113183.1870 1330.9263 1.7776 0.0000 35132.0939 -52707.3511 307.8056 -87839.4450 -52523.8496 309.6238 -12358.8904 -295.6587 456837.2294 2.7834 3.9809 SMD 738600 -8.15541 -11.4233 -0.409477 0 0 -555.319 PRESSURE: 738600 -11476.7 -85.6422 85.1743 -85.6422 -11908.7 -397.978 92.4976 -404.396 -12585.3 GPRESSURE: 738600 596.886 23.2058 7.35276 121.91 500.496 -320.165 91.1413 -156.085 -523.863 PRESSAVG: 738600 615.058 -16.3573 17.9406 -16.3573 523.008 -14.0934 30.2103 -22.0994 -1106.89 GPRESSAVG: 738600 617.721 -21.6822 24.9535 -11.7673 527.185 -24.6605 15.9934 -26.3462 -1103.66 ENERGY: 738600 6445.6692 12260.1469 5079.4084 243.5952 -113587.9759 1361.8669 1.7995 0.0000 35463.1903 -52732.2996 310.7064 -88195.4899 -52541.0323 309.7535 -11990.2223 191.1730 455654.3696 10.3910 13.7498 SMD 738700 -7.74743 -11.3838 -0.292713 0 0 -596.229 PRESSURE: 738700 -11801.8 -341.137 154.668 -341.137 -11704.5 -16.9461 169.377 -19.4962 -13108.2 GPRESSURE: 738700 379.864 -143.526 54.297 -292.146 695.027 -113.796 -6.22999 -170.235 -1074.87 PRESSAVG: 738700 631.537 -0.0377629 26.3222 -0.0377629 497.898 27.2173 38.1695 25.0499 -1137.95 GPRESSAVG: 738700 630.58 4.25984 18.8221 2.03467 494.549 29.3944 46.4051 22.4681 -1129.81 ENERGY: 738700 6401.6466 12278.4384 5043.2861 249.5327 -113533.3836 1344.9918 1.5734 0.0000 35403.8498 -52810.0647 310.1865 -88213.9145 -52622.0924 310.3779 -12204.8536 0.0079 456713.3912 -2.8394 -1.5589 SMD 738800 -8.20524 -10.6789 -0.203074 0 0 -627.717 PRESSURE: 738800 -12108.3 -17.9544 106.665 -17.9544 -11968.8 215.845 125.939 211.779 -13112.5 GPRESSURE: 738800 314.901 136.328 100.279 -103.725 376.141 109.595 51.1856 291.345 -1192.48 PRESSAVG: 738800 562.521 -4.60114 -66.844 -4.60114 666.745 2.62107 -48.8715 -3.89762 -1180.71 GPRESSAVG: 738800 561.49 -3.99548 -62.8782 -0.637614 669.385 5.11955 -35.6766 0.248685 -1178.03 ENERGY: 738800 6427.6388 12385.3821 5039.3000 241.0620 -113279.9878 1108.5435 1.8004 0.0000 35193.4745 -52882.7865 308.3433 -88076.2611 -52697.8305 309.8510 -12396.5225 -167.1451 457133.9485 16.1869 17.6144 SMD 738900 -8.72111 -10.8919 -0.500676 0 0 -524.679 PRESSURE: 738900 -11312.3 -253.346 121.87 -253.346 -11786.6 -118.726 145.568 -121.141 -12902.2 GPRESSURE: 738900 1135.42 -14.9234 78.0431 -136.013 771.154 -108.703 -24.3203 -61.5031 -693.08 PRESSAVG: 738900 598.133 -97.5829 6.96921 -97.5829 473.537 133.609 28.3113 130.672 -1067.37 GPRESSAVG: 738900 600.277 -98.6722 6.85785 -107.323 478.426 138.013 21.295 135.928 -1078.87 ENERGY: 738900 6364.7542 12250.1271 5024.1761 248.2358 -113704.0714 1511.5280 2.7299 0.0000 35396.9492 -52905.5711 310.1261 -88302.5203 -52723.7611 309.8333 -12000.3497 404.4979 456270.9021 1.4347 -0.0549 SMD 739000 -8.89985 -10.866 -0.887412 0 0 -390.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 739000 -11910.1 -106.058 129.332 -106.058 -11743 79.2193 152.803 81.4191 -13330.4 GPRESSURE: 739000 453.28 -273.257 -80.2888 -15.18 781.366 -16.1495 141.214 104.875 -1121.65 PRESSAVG: 739000 514.598 -65.6218 32.7769 -65.6218 592.638 36.3947 57.2488 37.2165 -1142.78 GPRESSAVG: 739000 514.77 -76.1543 36.1636 -48.9217 587.242 23.4709 62.0344 21.13 -1135.9 TIMING: 739000 CPU: 16865.5, 0.02275/step Wall: 16865.5, 0.0227499/step, 33.2465 hours remaining, 176.097656 MB of memory 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 6476.7034 12203.0422 5070.9017 262.0402 -113350.5529 1240.6816 2.4081 0.0000 35117.0780 -52977.6979 307.6740 -88094.7758 -52797.4694 309.1723 -12327.8472 37.6654 456581.5387 -11.8484 -11.2968 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 -8.73581 -10.949 -0.701331 0 0 -455.667 PRESSURE: 739100 -12033.4 -320.883 192.822 -320.883 -11997.5 -321.632 214.579 -320.697 -14309.5 GPRESSURE: 739100 152.938 -190.938 233.374 -381.778 416.658 -189.933 376.197 -299.897 -2002.72 PRESSAVG: 739100 548.692 -117.193 -6.69156 -117.193 621.028 -34.7864 13.7905 -33.1495 -1111.99 GPRESSAVG: 739100 533.664 -116.207 -7.42896 -123.602 628.212 -42.97 4.6476 -17.9805 -1108.27 ENERGY: 739100 6402.5205 12295.7661 5066.7299 258.6814 -113028.3448 1134.4363 1.8872 0.0000 34881.8537 -52986.4697 305.6131 -87868.3234 -52802.6186 308.4044 -12780.1370 -477.7082 457388.3820 19.2449 17.8695 SMD 739200 -8.64958 -11.0883 -0.574486 0 0 -500.08 PRESSURE: 739200 -11583.2 -464.178 -178.624 -464.178 -11076 -123.007 -162.208 -129.562 -13334.5 GPRESSURE: 739200 703.358 -402.986 -25.9483 -361.974 1239.83 33.9957 79.9341 50.9349 -940.342 PRESSAVG: 739200 507.209 -132.347 -43.6171 -132.347 704.003 35.0137 -23.0181 31.7186 -1235.52 GPRESSAVG: 739200 512.715 -126.422 -44.0009 -138.03 693.594 52.4243 -5.65365 29.2286 -1242.33 ENERGY: 739200 6485.2754 12304.9157 5053.3870 239.4233 -113506.2916 1415.5870 1.8341 0.0000 35063.6385 -52942.2307 307.2058 -88005.8692 -52753.2611 308.9221 -11997.9150 334.2825 456182.0552 -8.1013 -12.0057 SMD 739300 -9.19208 -11.0585 -0.795384 0 0 -423.689 PRESSURE: 739300 -10896 -189.138 -255.641 -189.138 -11451.4 -9.65647 -240.638 -7.0271 -13613.2 GPRESSURE: 739300 1040.24 -78.7453 -227.004 -14.3389 947.568 61.7611 -17.0637 2.62294 -1168.8 PRESSAVG: 739300 519.18 -138.168 -11.5868 -138.168 660.036 -66.6563 3.91107 -68.678 -1230.79 GPRESSAVG: 739300 512.432 -127.89 -14.301 -138.86 665.199 -65.9321 -6.71984 -69.2745 -1230.21 ENERGY: 739300 6294.7290 12263.9147 5052.8780 250.5818 -113542.7746 1404.2023 2.6159 0.0000 35266.7666 -53007.0863 308.9855 -88273.8529 -52820.9258 308.6032 -11986.8803 273.0029 457091.2396 -17.1931 -17.5275 SMD 739400 -9.2769 -10.8266 -0.889536 0 0 -391.328 PRESSURE: 739400 -12018.3 4.88614 -412.264 4.88614 -11512.7 -70.492 -398.444 -66.3233 -13336.1 GPRESSURE: 739400 135.1 -38.7658 -111.559 -57.1264 586.677 -62.0111 -129.31 -38.8319 -1554.85 PRESSAVG: 739400 543.264 -140.222 -25.4164 -140.222 687.538 -63.3282 -10.2019 -58.8209 -1267.03 GPRESSAVG: 739400 552.361 -147.932 -32.8069 -138.897 693.972 -72.865 -11.0804 -47.5639 -1268.01 ENERGY: 739400 6411.0822 12291.5715 5047.0134 245.8516 -113463.8570 1220.4057 1.9963 0.0000 35257.9815 -52987.9546 308.9085 -88245.9361 -52795.7120 308.5278 -12289.0388 -277.6900 458751.4370 -12.0746 -7.2264 SMD 739500 -8.98318 -11.1904 -0.650346 0 0 -474.769 PRESSURE: 739500 -11383 -302.394 117.858 -302.394 -11615.6 -238.565 129.184 -244.171 -13119.9 GPRESSURE: 739500 555.239 -161.226 108.897 -184.022 731.263 -34.9849 59.4108 10.4954 -1272.73 PRESSAVG: 739500 546.048 -140.445 17.6369 -140.445 703.506 -108.426 28.3942 -110.366 -1314.29 GPRESSAVG: 739500 550.205 -139.388 24.6968 -142.093 691.181 -94.0147 26.1151 -115.053 -1308.11 ENERGY: 739500 6433.0533 12312.3317 5062.1041 253.3355 -113597.2666 1382.3485 2.0310 0.0000 35097.4420 -53054.6204 307.5020 -88152.0624 -52869.2501 308.8913 -12039.4933 4.5910 458016.9496 -21.5786 -22.2401 SMD 739600 -8.99574 -11.1314 -1.14736 0 0 -302.457 PRESSURE: 739600 -11709.6 -445.43 -52.4182 -445.43 -11945.4 -38.4414 -33.6563 -47.3405 -13515 GPRESSURE: 739600 426.635 -344.617 17.993 -53 258.934 208.208 29.4453 12.6666 -1605.8 PRESSAVG: 739600 436.697 -159.113 33.0633 -159.113 617.807 -36.2088 48.0451 -41.978 -1162.32 GPRESSAVG: 739600 442.183 -156.548 39.5118 -164.824 610.906 -31.7259 41.9433 -47.3439 -1163.4 ENERGY: 739600 6435.1690 12329.5721 5025.7729 260.5168 -113487.0626 1226.9997 2.7449 0.0000 35248.8490 -52957.4381 308.8285 -88206.2872 -52771.5788 309.8583 -12390.0105 -306.7437 458110.2735 -35.9399 -36.7708 SMD 739700 -9.07309 -11.1755 -1.26405 0 0 -262.267 PRESSURE: 739700 -11693.2 -467.435 183.099 -467.435 -11314.5 -382.951 202.324 -393.321 -12841.1 GPRESSURE: 739700 575.052 35.1115 79.7636 -46.5845 600.905 -149.524 202.668 -336.413 -857.987 PRESSAVG: 739700 526.298 -118.104 -128.821 -118.104 702.97 -42.0813 -111.489 -52.0345 -1184.52 GPRESSAVG: 739700 522.787 -124.625 -142.651 -102.52 713.149 -51.0221 -101.29 -60.5465 -1186.71 ENERGY: 739700 6328.3360 12193.8390 5071.4027 257.0705 -113764.6614 1531.9830 3.0882 0.0000 35389.4112 -52989.5308 310.0600 -88378.9419 -52799.8333 309.4903 -11949.5789 105.9899 456788.2919 14.9153 16.4094 SMD 739800 -9.23371 -11.1546 -0.905401 0 0 -387.206 PRESSURE: 739800 -12362.1 26.3979 96.7019 26.3979 -11790.1 -80.7463 122.911 -87.0756 -13032.1 GPRESSURE: 739800 333.91 264.16 -29.2798 40 462.202 -98.9157 248.593 18.1937 -1246.43 PRESSAVG: 739800 453.988 -168.322 95.455 -168.322 523.189 -53.2671 116.977 -62.5461 -1047.05 GPRESSAVG: 739800 450.348 -165.409 94.6674 -171.165 529.741 -52.078 117.858 -63.6012 -1056.42 ENERGY: 739800 6374.2699 12163.5858 5082.3181 256.6599 -113581.5694 1439.0019 3.7923 0.0000 35194.9092 -53067.0323 308.3559 -88261.9415 -52882.8291 308.9438 -12394.7544 -150.1044 457430.2911 -23.2923 -25.4436 SMD 739900 -9.00664 -11.3385 -0.948736 0 0 -372.499 PRESSURE: 739900 -11796 138.681 267.2 138.681 -12028.7 -448.204 291.675 -461.692 -13551.8 GPRESSURE: 739900 546.908 58.0429 86.4483 109.42 395.005 -211.835 252.741 -465.541 -1540.79 PRESSAVG: 739900 596.196 -94.2209 21.7367 -94.2209 651.012 -122.969 47.5433 -133.89 -1231.82 GPRESSAVG: 739900 593.029 -96.7554 27.8523 -107.623 643.23 -122.13 40.3958 -125.828 -1220.66 ENERGY: 739900 6383.3803 12209.3056 5044.4311 241.7676 -113303.5779 1273.2158 4.5458 0.0000 35108.9691 -53037.9625 307.6030 -88146.9316 -52850.4741 308.2371 -12458.8358 -199.6272 456647.1005 5.1304 5.1983 SMDTITLE: TS CURRENT_POSITION FORCE SMD 740000 -9.01287 -11.1904 -0.83602 0 0 -412.004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 740000 -11596.8 -137.468 38.0919 -137.468 -11689.3 91.1179 57.1185 72.7829 -13128.6 GPRESSURE: 740000 839.888 -79.5967 -236.154 -141.637 655.969 -78.3047 55.9509 -113.693 -996.173 PRESSAVG: 740000 535.366 -92.9915 47.2969 -92.9915 655.633 -117.017 70.8973 -133.381 -1198.86 GPRESSAVG: 740000 530.402 -95.5348 50.4492 -83.3319 659.01 -120.717 70.9648 -146.549 -1198.86 TIMING: 740000 CPU: 16888.3, 0.0228409/step Wall: 16888.3, 0.0228409/step, 33.3731 hours remaining, 176.097656 MB of memory 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 6258.3722 12231.7802 5071.6424 259.0210 -113328.0322 1295.0821 4.3401 0.0000 35110.0030 -53097.7912 307.6120 -88207.7942 -52906.0083 308.6511 -12138.2238 166.5616 456344.2576 -2.6220 -3.1504 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 -8.99142 -11.1452 -0.630847 0 0 -483.627 PRESSURE: 740100 -11376.5 68.6098 57.2596 68.6098 -11379 -175.549 74.5419 -190.215 -12494.4 GPRESSURE: 740100 833.029 -138.283 -151.513 42.1263 820.456 -143.456 -1.63005 -59.3449 -714.029 PRESSAVG: 740100 574.577 -35.6638 -3.08901 -35.6638 565.909 -85.9139 13.0577 -101.103 -1127.94 GPRESSAVG: 740100 574.148 -39.3621 -15.9955 -46.6773 563.728 -84.9744 22.8364 -88.1929 -1134.89 ENERGY: 740100 6196.6806 12249.3122 5108.3293 257.5444 -113576.7993 1373.8419 3.1812 0.0000 35326.5232 -53061.3866 309.5090 -88387.9098 -52868.1404 308.4193 -11749.9603 313.1524 456576.7108 4.1821 0.9953 SMD 740200 -8.70697 -11.3418 -0.811085 0 0 -421.361 PRESSURE: 740200 -11610.2 -40.5887 133.775 -40.5887 -11861.7 -143.735 162.324 -157.644 -13360.3 GPRESSURE: 740200 356.877 -48.6152 34.7017 105.418 72.596 -205.015 196.638 -302.369 -1632.61 PRESSAVG: 740200 509.439 -72.3377 144.58 -72.3377 588.885 -183.972 166.405 -199.977 -1071.44 GPRESSAVG: 740200 515.576 -67.5326 150.028 -61.1307 588.263 -175.796 157.298 -199.83 -1071.85 ENERGY: 740200 6374.0318 12275.1865 5075.5464 234.9707 -113197.7019 1081.9237 4.2529 0.0000 35087.7218 -53064.0680 307.4168 -88151.7898 -52879.2471 308.5182 -12277.4006 -401.0475 456995.2952 8.9616 10.6622 LDB: ============= START OF LOAD BALANCING ============== 16901.5 LDB: ============== END OF LOAD BALANCING =============== 16901.5 SMD 740300 -8.78435 -11.1575 -1.34541 0 0 -236.085 PRESSURE: 740300 -11292.5 125.026 -258.504 125.026 -11577.8 -131.737 -236.311 -147.883 -13052.9 GPRESSURE: 740300 691.218 -98.7102 -313.83 -96.518 679.098 -177.206 -138.019 -270.63 -922.496 PRESSAVG: 740300 597.923 -93.609 108.057 -93.609 597.917 -147.752 134.049 -165.374 -1157.07 GPRESSAVG: 740300 600.538 -87.5494 106.849 -99.296 593.375 -154.157 134.072 -167.003 -1147.13 ENERGY: 740300 6352.2993 12175.6494 5078.3102 246.6401 -113830.8256 1566.4342 2.4422 0.0000 35348.6055 -53060.4447 309.7025 -88409.0502 -52877.1958 308.3352 -11974.4128 149.2734 455988.0376 12.9236 15.5944 LDB: ============= START OF LOAD BALANCING ============== 16903.8 LDB: TIME 16903.8 LOAD: AVG 1.57055 MAX 1.62 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28994 LDB: TIME 16903.8 LOAD: AVG 1.57055 MAX 1.62 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28994 LDB: ============== END OF LOAD BALANCING =============== 16903.8 SMD 740400 -8.91165 -11.0273 -1.02432 0 0 -347.98 PRESSURE: 740400 -11335.5 -271.305 89.5999 -271.305 -11441.1 -53.3577 107.518 -70.2492 -12498 GPRESSURE: 740400 731.81 -232.476 -40.3061 -86.4875 542.271 -87.6243 8.62435 -142.925 -545.295 PRESSAVG: 740400 542.1 12.0534 25.7573 12.0534 550.266 -21.0676 43.5828 -34.1521 -1127.56 GPRESSAVG: 740400 543.635 3.71409 24.8507 20.1793 557.009 -33.0867 55.5528 -30.6162 -1134.6 ENERGY: 740400 6400.1856 12285.3744 5101.3231 236.2107 -113715.8890 1316.6662 2.1975 0.0000 35266.0152 -53107.9163 308.9789 -88373.9315 -52920.5342 309.1866 -11758.2172 242.9286 455328.7397 -11.7309 -11.3190 SMD 740500 -8.92373 -11.3815 -0.887976 0 0 -395.691 PRESSURE: 740500 -12064.8 -434.101 778.56 -434.101 -11390.1 188.694 801.633 180.494 -13670.2 GPRESSURE: 740500 108.025 -163.519 515.298 -287.084 770.631 -134.499 555.197 29.0667 -1521.53 PRESSAVG: 740500 534.704 -148.481 54.9678 -148.481 580.081 -1.18295 78.6052 -13.89 -1129.26 GPRESSAVG: 740500 532.906 -140.299 61.986 -146.832 579.903 4.77009 69.8655 -17.4342 -1126.31 ENERGY: 740500 6414.8338 12347.6908 5081.8123 244.4620 -113530.5900 1155.1972 2.5155 0.0000 35160.7762 -53123.3021 308.0569 -88284.0783 -52935.9162 308.1733 -12375.0259 -214.2908 455462.4660 -4.8264 -4.5010 SMD 740600 -9.07436 -11.156 -0.563317 0 0 -508.824 PRESSURE: 740600 -11453.1 -116.141 55.6156 -116.141 -12680.4 -190.883 71.5851 -197.309 -13653.7 GPRESSURE: 740600 474.423 197.397 -129.13 240.938 229.74 -256.932 -2.69211 -236.005 -1451.19 PRESSAVG: 740600 470.47 -111.779 -46.7931 -111.779 633.36 -58.9312 -27.9861 -66.4677 -1014.28 GPRESSAVG: 740600 471.696 -121.423 -48.3885 -117.334 637.508 -47.4126 -27.3903 -57.6353 -1008.31 ENERGY: 740600 6384.2006 12233.1155 5047.7902 252.4059 -113532.0172 1377.5171 0.9870 0.0000 35054.0801 -53181.9208 307.1220 -88236.0009 -52995.3675 309.2904 -12595.7266 -249.0080 456495.1017 29.8490 33.6297 SMD 740700 -9.04675 -11.1885 -0.796623 0 0 -428.122 PRESSURE: 740700 -12107.6 -438.931 -84.7651 -438.931 -11697.7 107.12 -69.4308 101.866 -13223.3 GPRESSURE: 740700 388.946 -223.78 -83.8544 -123.181 895.932 25.9316 -49.3086 -21.7443 -1059.39 PRESSAVG: 740700 569.114 -113.673 -32.8841 -113.673 578.462 0.0182097 -17.709 -5.48374 -1223.99 GPRESSAVG: 740700 568.894 -110.447 -31.6077 -109.499 577.792 -6.45324 -14.7827 -13.9483 -1230.57 ENERGY: 740700 6292.3996 12266.1712 5095.5965 258.2190 -113704.4480 1390.1258 0.9348 0.0000 35316.0838 -53084.9173 309.4176 -88401.0011 -52901.6108 308.8788 -12342.8398 75.1630 457120.4681 -25.4709 -27.9619 SMD 740800 -9.03602 -11.2847 -0.703303 0 0 -460.888 PRESSURE: 740800 -12262.9 -123.196 -39.1997 -123.196 -11630.1 110.887 -28.4733 117.605 -12939.9 GPRESSURE: 740800 517.349 -33.8197 20.9829 -214.724 628.301 185.353 -66.7537 19.3156 -1009.92 PRESSAVG: 740800 403.518 -105.339 -96.1435 -105.339 726.867 0.80206 -85.7756 0.690666 -1175.37 GPRESSAVG: 740800 407.581 -104.507 -93.872 -114.024 710.298 0.431695 -98.2887 4.96984 -1178.07 ENERGY: 740800 6341.7791 12274.4823 5024.4286 249.3865 -113743.2119 1560.4384 0.9947 0.0000 35183.9094 -53107.7929 308.2595 -88291.7023 -52923.2005 308.8809 -12277.6582 45.2430 455769.5884 -14.9941 -20.0630 SMD 740900 -9.02243 -11.3154 -0.643664 0 0 -481.954 PRESSURE: 740900 -11679.7 -391.557 -341.361 -391.557 -11395.4 51.0839 -319.628 60.8419 -12736.1 GPRESSURE: 740900 774.609 -278.082 -150.251 -240.575 873.373 72.3854 -195.285 -63.7671 -716.271 PRESSAVG: 740900 504.465 -185.783 49.4873 -185.783 715.531 78.0131 66.9566 86.0686 -1199.9 GPRESSAVG: 740900 497.415 -189.16 61.8923 -173.848 719.05 84.9302 70.1775 84.9034 -1201.81 ENERGY: 740900 6361.8677 12181.1292 5082.6093 233.3281 -113710.1086 1614.5925 3.2446 0.0000 35116.7186 -53116.6185 307.6708 -88233.3371 -52931.1083 309.3451 -11937.0592 310.5705 455344.8471 6.6987 4.8851 SMD 741000 -8.65244 -10.9604 -0.858996 0 0 -407.496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 741000 -11816.5 1.3029 -88.086 1.3029 -11222.1 182.267 -68.6786 189.001 -12999.3 GPRESSURE: 741000 287.413 -41.9867 -89.1748 -124.629 856.125 -158.228 -88.6459 -94.5039 -999.221 PRESSAVG: 741000 445.47 -111.334 82.8803 -111.334 638.484 38.9076 101.574 46.1332 -1201.5 GPRESSAVG: 741000 436.553 -114.659 76.1406 -121.036 650.522 28.7889 112.645 57.744 -1204.84 TIMING: 741000 CPU: 16911, 0.022715/step Wall: 16911, 0.022715/step, 33.1828 hours remaining, 176.097656 MB of memory 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 6374.6356 12197.0471 5145.3808 262.2035 -113330.6160 1038.9525 3.5922 0.0000 35209.0874 -53099.7170 308.4801 -88308.8044 -52915.1384 309.4553 -12012.6428 48.1057 455099.9524 -39.1815 -39.2534 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 -8.22309 -11.047 -1.10491 0 0 -322.415 PRESSURE: 741100 -11848.4 35.0615 333.551 35.0615 -11430.8 311.365 349.13 310.203 -13740.4 GPRESSURE: 741100 153.747 163.022 247.975 -30.856 469.292 108.167 288.201 114.043 -1837.02 PRESSAVG: 741100 547.43 -29.386 88.6025 -29.386 736.355 45.2072 107.892 46.8232 -1180.97 GPRESSAVG: 741100 554.249 -33.2024 78.8539 -25.5809 731.402 52.0865 114.38 32.9622 -1173.9 ENERGY: 741100 6369.3298 12219.5320 5053.2244 259.3555 -113556.5215 1276.9575 1.6680 0.0000 35243.0046 -53133.4497 308.7773 -88376.4543 -52946.4023 309.0950 -12339.8850 -404.6610 455458.1385 34.2726 37.2507 SMD 741200 -8.43373 -11.2223 -1.24662 0 0 -273.532 PRESSURE: 741200 -11501.4 80.0213 -25.8724 80.0213 -11731.8 -36.5488 -13.2749 -42.1957 -13072.9 GPRESSURE: 741200 455.897 104.927 -46.3862 3.26649 698.822 -196.393 100.792 -58.2935 -954.978 PRESSAVG: 741200 561.113 -87.9422 106.888 -87.9422 640.441 73.6145 118.144 71.658 -1280.28 GPRESSAVG: 741200 559.963 -82.5735 114.77 -88.4974 647.368 74.7306 112.934 76.4594 -1273.85 ENERGY: 741200 6382.7130 12296.0079 5031.0786 243.3823 -113466.0782 1278.9588 1.4809 0.0000 35133.9862 -53098.4704 307.8221 -88232.4565 -52913.2286 309.4812 -12102.0451 66.5804 455740.0046 -26.2432 -22.1733 SMD 741300 -8.59893 -10.8757 -0.80289 0 0 -428.029 PRESSURE: 741300 -11209.6 -93.2917 109.041 -93.2917 -11218.6 -9.6519 117.873 -10.0253 -13284.5 GPRESSURE: 741300 864.628 -36.5526 8.00106 -137.522 949.274 -120.968 78.9586 -115.423 -1211.41 PRESSAVG: 741300 580.724 -125.331 51.8399 -125.331 671.872 56.1569 62.9688 54.7439 -1310.01 GPRESSAVG: 741300 576.866 -118.523 40.4502 -124.748 675.608 57.1035 60.0695 53.1175 -1312.52 ENERGY: 741300 6329.2882 12236.6141 5045.7022 232.4042 -113439.5700 1228.7208 1.6603 0.0000 35245.9094 -53119.2708 308.8027 -88365.1802 -52936.1946 308.9228 -11904.2537 200.8316 455508.6444 -19.1385 -20.0162 SMD 741400 -8.94507 -10.8391 -0.788212 0 0 -433.475 PRESSURE: 741400 -12048 -68.1284 67.8625 -68.1284 -11482.8 123.883 80.8393 115.867 -14024.9 GPRESSURE: 741400 477.619 -169.834 191.343 -177.599 561.768 16.7075 120.503 133.927 -1784.55 PRESSAVG: 741400 557.542 -120.754 21.906 -120.754 649.585 39.9603 34.0058 36.1874 -1246.25 GPRESSAVG: 741400 568.601 -138.608 33.477 -109.309 644.223 39.9287 29.7613 36.2858 -1241.05 ENERGY: 741400 6344.0001 12192.4878 5105.4582 243.0853 -113550.0063 1165.1049 1.5430 0.0000 35305.1096 -53193.2174 309.3214 -88498.3270 -53005.8443 309.8065 -12518.5456 -248.3889 455166.4670 -13.0407 -9.4075 SMD 741500 -8.77418 -10.6825 -0.577497 0 0 -507.024 PRESSURE: 741500 -11731.7 52.7019 59.3859 52.7019 -11774.6 376.262 73.5458 357.999 -13437.6 GPRESSURE: 741500 883.819 -156.98 8.36562 -296.093 695.503 255.195 144.734 265.417 -981.948 PRESSAVG: 741500 570.444 -86.8102 -10.7348 -86.8102 663.028 31.2337 1.10452 18.7287 -1209.57 GPRESSAVG: 741500 567.627 -81.12 -6.98397 -97.7033 659.311 27.2955 8.9264 23.2933 -1209.26 ENERGY: 741500 6347.9131 12026.3243 5051.1088 255.2669 -113228.2734 1205.1489 2.8292 0.0000 35062.4991 -53277.1832 307.1958 -88339.6823 -53102.4835 308.1350 -12314.6473 199.1250 455305.7957 7.9679 5.8945 SMD 741600 -8.18854 -11.2658 -0.657658 0 0 -479.524 PRESSURE: 741600 -11796.3 141.735 -35.7107 141.735 -11416.9 -45.5076 -24.5642 -52.8807 -12843.4 GPRESSURE: 741600 612.146 -54.8027 -31.3242 43.5047 918.5 68.1395 -54.8712 -143.759 -701.662 PRESSAVG: 741600 465.988 -61.2591 45.4564 -61.2591 602.19 -27.3946 57.6949 -39.667 -1113.07 GPRESSAVG: 741600 464.202 -54.5421 47.709 -72.4883 600.247 -18.8363 47.4486 -43.8269 -1121.18 ENERGY: 741600 6317.6987 12315.6789 5044.1941 236.8316 -113456.6487 1259.7694 2.0360 0.0000 35036.7476 -53243.6924 306.9702 -88280.4399 -53060.9501 308.4265 -12018.8651 276.3280 455570.9132 -14.9646 -18.9097 SMD 741700 -8.39254 -11.0066 -0.524887 0 0 -525.995 PRESSURE: 741700 -12085.4 39.2657 -221.58 39.2657 -12579.3 117.123 -209.86 115.78 -14529 GPRESSURE: 741700 139.105 -4.08175 -109.782 -103.126 -69.0984 -55.3425 125.079 -10.5143 -2308.97 PRESSAVG: 741700 638.292 -132.974 -1.98024 -132.974 660.822 22.1545 9.3973 16.6108 -1300.16 GPRESSAVG: 741700 631.854 -134.721 -11.4705 -124.224 667.046 15.4428 18.5448 8.40852 -1300.83 ENERGY: 741700 6350.8952 12006.3153 5055.0663 236.3843 -113608.3783 1103.4581 1.3634 0.0000 35610.2882 -53244.6074 311.9952 -88854.8957 -53053.6532 308.9193 -13064.6018 -746.3226 455905.2343 -0.3493 -0.6429 SMD 741800 -8.68443 -10.9255 -0.600455 0 0 -500.091 PRESSURE: 741800 -11176.9 112.678 -239.541 112.678 -11661.2 -275.508 -220.471 -280.017 -12827.5 GPRESSURE: 741800 990.457 208.608 46.5824 191.616 1048.69 -286.813 -61.225 -322.365 -740.421 PRESSAVG: 741800 685.079 -54.4245 46.685 -54.4245 623.079 -16.8036 60.9913 -17.7991 -1269.62 GPRESSAVG: 741800 686.632 -51.1235 40.5467 -44.6011 623.315 -19.3153 53.8541 -7.26156 -1276.02 ENERGY: 741800 6313.6140 12053.9922 5077.9585 261.0559 -113543.9440 1326.1375 3.1604 0.0000 35269.6577 -53238.3679 309.0108 -88508.0256 -53052.2371 308.9034 -11888.5256 432.9084 454944.5662 12.8471 11.3095 SMD 741900 -8.49263 -11.175 -0.773868 0 0 -440.195 PRESSURE: 741900 -11112.1 37.9396 19.115 37.9396 -12009.8 28.5485 23.1081 37.364 -13209.7 GPRESSURE: 741900 1092.61 97.47 -44.6533 60.647 614.084 -32.3141 4.76227 -119.622 -1290.61 PRESSAVG: 741900 658.558 -27.7326 -69.917 -27.7326 659.741 -3.27981 -56.8545 -0.753376 -1342.46 GPRESSAVG: 741900 661.796 -27.872 -59.2451 -26.1439 657.9 1.69742 -59.1356 -8.02053 -1347.69 ENERGY: 741900 6392.5543 12198.4922 5052.9673 263.9331 -113662.6458 1549.7717 2.4615 0.0000 35043.3782 -53159.0875 307.0283 -88202.4657 -52976.5622 308.9201 -12110.5389 138.6935 454595.8350 -8.0524 -9.3305 SMD 742000 -8.70955 -10.9539 -0.624505 0 0 -492.431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 742000 -11815.7 298.812 237.87 298.812 -11726 338.236 256.374 342.842 -13319.5 GPRESSURE: 742000 13.3957 99.9802 162.892 242.086 411.941 185.111 177.601 317.211 -1506.36 PRESSAVG: 742000 540.626 -65.5998 90.8495 -65.5998 715.141 59.9969 101.413 65.3747 -1217.95 GPRESSAVG: 742000 533.269 -62.0122 86.4509 -75.9777 711.011 45.2683 102.67 62.7693 -1209.37 TIMING: 742000 CPU: 16933.8, 0.0227622/step Wall: 16933.8, 0.0227622/step, 33.2455 hours remaining, 176.097656 MB of memory 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 6357.1345 12203.4835 5044.4718 253.7981 -113376.5545 1251.7909 1.9507 0.0000 35189.7212 -53074.2039 308.3105 -88263.9251 -52888.1901 309.0589 -12287.0612 -360.3405 455433.3457 12.6073 11.6381 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 -9.065 -11.0097 -0.613912 0 0 -496.458 PRESSURE: 742100 -11443.7 188.193 -8.4777 188.193 -11710.1 185.676 13.9136 184.162 -12953.9 GPRESSURE: 742100 322.837 162.541 17.5652 74.6107 709.925 44.232 -19.9952 130.322 -1054.33 PRESSAVG: 742100 475.549 -28.0145 106.723 -28.0145 676.071 64.3743 124.527 63.7737 -1125.09 GPRESSAVG: 742100 479.876 -29.5706 103.105 -25.0327 680.265 78.7778 123.826 68.8783 -1123.2 ENERGY: 742100 6346.1337 12253.0835 5026.5472 247.7119 -113165.7553 1161.8030 4.3297 0.0000 35065.5449 -53060.6015 307.2225 -88126.1464 -52875.4969 308.6160 -12035.8922 -7.1891 455657.8572 8.8436 12.3134 SMD 742200 -9.32269 -10.6364 -0.325311 0 0 -597.064 PRESSURE: 742200 -11574.3 -87.1358 253.085 -87.1358 -11692.4 58.6413 281.38 50.4299 -12802 GPRESSURE: 742200 909.135 -22.7124 236.806 48.1022 798.633 -49.5467 -30.9914 233.846 -700.638 PRESSAVG: 742200 529.43 33.3488 58.5267 33.3488 590.537 -29.1575 87.2722 -32.1707 -1166.97 GPRESSAVG: 742200 532.527 25.8333 70.7681 38.0396 590.137 -38.005 96.992 -29.5464 -1162.19 ENERGY: 742200 6376.8262 12279.6682 5075.0795 247.2999 -113545.8043 1407.7396 5.1600 0.0000 35108.4452 -53045.5857 307.5984 -88154.0308 -52866.0768 308.9812 -12022.9169 335.7099 454435.4018 -15.6687 -13.1746 SMD 742300 -9.48327 -10.9947 -0.152925 0 0 -657.297 PRESSURE: 742300 -10962.7 -245.601 -191.486 -245.601 -12061.3 7.9447 -163.621 -2.62368 -13266.5 GPRESSURE: 742300 997.635 -21.3751 30.8356 -161.951 431.816 -119.296 44.5172 65.3249 -1362.43 PRESSAVG: 742300 606.959 27.7574 51.0729 27.7574 664.527 -24.5133 78.1108 -30.8598 -1286.08 GPRESSAVG: 742300 603.229 40.4191 34.3502 17.6686 661.937 -35.4356 82.5625 -17.7169 -1288.79 ENERGY: 742300 6351.5701 12329.0590 5039.2543 265.6190 -113381.0010 1170.7076 4.5681 0.0000 35217.2895 -53002.9334 308.5520 -88220.2229 -52820.1358 309.9593 -12096.8461 22.3404 455165.3575 -4.8664 -7.8746 SMD 742400 -9.71215 -10.8335 -0.812837 0 0 -428.395 PRESSURE: 742400 -11452.4 -247.068 123.384 -247.068 -11569.7 -123.083 142.043 -136.431 -13496.8 GPRESSURE: 742400 742.254 79.1485 129.916 23.5225 774.392 -167.469 129.581 -287.637 -1177.57 PRESSAVG: 742400 572.67 19.0726 -7.58994 19.0726 547.578 84.3959 15.5407 75.7115 -1141.25 GPRESSAVG: 742400 575.216 15.3485 9.03829 20.1073 550.806 100.687 2.88183 58.0018 -1139.67 ENERGY: 742400 6382.1855 12251.8157 5025.4149 258.1041 -113293.7139 1010.7882 2.3237 0.0000 35396.6855 -52966.3962 310.1237 -88363.0818 -52782.0440 309.2877 -12172.9486 113.0263 454838.8408 -6.9991 -4.5510 SMD 742500 -10.2039 -10.8856 -0.57186 0 0 -512.456 PRESSURE: 742500 -11450.6 49.9748 499.862 49.9748 -12155.3 18.0534 517.34 3.60485 -13694.8 GPRESSURE: 742500 590.61 175.005 216.226 161.838 303.001 -87.9567 217.84 -86.3038 -1430.7 PRESSAVG: 742500 744.273 67.8967 137.059 67.8967 603.017 -78.9427 154.764 -93.4422 -1216.4 GPRESSAVG: 742500 740.023 60.0032 119.784 73.1198 599.24 -73.6126 150.197 -79.3336 -1215.57 ENERGY: 742500 6386.3629 12418.6757 5014.4282 250.0350 -113110.8230 1003.4827 2.5059 0.0000 35099.8343 -52935.4983 307.5229 -88035.3326 -52755.5022 309.3870 -12433.5417 -179.0295 455843.3746 43.6311 41.2326 SMD 742600 -10.1789 -10.9647 -1.05706 0 0 -344.249 PRESSURE: 742600 -11954.8 94.0481 105.035 94.0481 -11960.1 -201.919 129.563 -203.475 -13602.3 GPRESSURE: 742600 254.153 97.4863 267.2 5.16659 243.772 -240.476 256.717 -173.693 -1467.71 PRESSAVG: 742600 634.913 39.0286 -74.2516 39.0286 613.542 -45.1828 -54.502 -53.2963 -1356.14 GPRESSAVG: 742600 637.66 38.1968 -64.7767 32.4804 611.313 -43.8749 -36.2485 -49.2268 -1361.67 ENERGY: 742600 6422.4590 12271.9031 5029.8021 270.7891 -113154.3810 894.4350 2.5571 0.0000 35317.3243 -52945.1113 309.4284 -88262.4356 -52760.8602 309.8634 -12505.7285 -323.2621 455452.3311 -35.8948 -37.5646 SMD 742700 -9.82862 -11.1136 -1.45558 0 0 -206.15 PRESSURE: 742700 -11420.6 254.096 -15.4289 254.096 -11117.5 10.6268 10.3689 19.127 -13795.2 GPRESSURE: 742700 697.542 262.935 -17.4765 97.1483 874.692 -43.4612 75.2005 -174.107 -1415.45 PRESSAVG: 742700 654.101 109.129 20.1711 109.129 619.815 -75.3193 47.006 -68.4453 -1321 GPRESSAVG: 742700 651.305 107.8 19.4044 108.888 623.599 -84.2603 37.1778 -78.8211 -1320.68 ENERGY: 742700 6480.2082 12271.5830 5076.2656 264.8162 -113409.0946 1165.4440 4.7811 0.0000 35198.7816 -52947.2150 308.3898 -88145.9966 -52757.3123 309.8105 -12111.0914 52.2616 456373.3539 -15.6949 -15.2584 SMD 742800 -9.84017 -10.8524 -0.90296 0 0 -398.476 PRESSURE: 742800 -12181.9 244.621 247.358 244.621 -12096.8 -18.4537 270.192 -14.6725 -13213.6 GPRESSURE: 742800 374.491 -15.66 18.1277 81.4349 323.381 81.1251 95.4877 51.4506 -1104.02 PRESSAVG: 742800 554.491 72.5301 100.36 72.5301 607.112 146.591 124.53 150.053 -1249.55 GPRESSAVG: 742800 563.29 79.906 105.469 83.7175 606.718 149.927 123.887 149.411 -1248.28 ENERGY: 742800 6400.4592 12200.5795 5078.1607 255.5870 -113039.2612 1079.2367 3.5408 0.0000 35265.3812 -52756.3162 308.9733 -88021.6974 -52572.1852 309.5806 -12497.4587 -135.3843 455750.5634 -29.3161 -26.0904 SMD 742900 -9.28181 -10.8746 -0.393181 0 0 -575.918 PRESSURE: 742900 -11550.9 228.899 258.25 228.899 -11256.3 213.401 280.024 222.445 -13085.5 GPRESSURE: 742900 753.052 -59.5913 280.6 9.93181 906.209 168.468 148.307 -61.5023 -1217.96 PRESSAVG: 742900 540.488 102.93 127.367 102.93 745.419 -25.2367 147.69 -16.141 -1184.69 GPRESSAVG: 742900 541.712 85.7931 115.799 101.488 738.424 -24.0011 147.291 -12.9841 -1189.41 ENERGY: 742900 6360.3088 12269.0174 5043.4890 257.1648 -113102.6790 996.5146 3.6452 0.0000 35357.5374 -52815.0018 309.7808 -88172.5392 -52630.5068 309.8858 -11964.2450 147.1015 455105.6896 33.7384 30.2421 SMD 743000 -9.47609 -10.3731 -0.722856 0 0 -461.738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 743000 -11671.6 128.156 132.824 128.156 -11678.6 109.026 156.039 112.591 -12653.1 GPRESSURE: 743000 304.659 -77.8014 72.3525 -19.8242 597.063 70.8179 46.5375 -158.791 -1039.38 PRESSAVG: 743000 531.66 139.109 86.2218 139.109 565.355 -26.916 110.412 -19.5853 -1140.44 GPRESSAVG: 743000 521.69 152.796 90.6228 136.303 571.474 -32.0261 110.995 -17.5606 -1144.46 TIMING: 743000 CPU: 16956.6, 0.0227901/step Wall: 16956.6, 0.0227901/step, 33.2799 hours remaining, 176.097656 MB of memory 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 6384.4919 12233.0948 5015.1564 253.6439 -112960.4232 906.7312 4.0386 0.0000 35297.6263 -52865.6401 309.2558 -88163.2664 -52682.3127 309.8157 -12001.0840 -45.8858 455499.7252 -14.4763 -17.0982 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 -9.40341 -10.7424 -0.5344 0 0 -527.554 PRESSURE: 743100 -11357.6 244.218 -109.653 244.218 -11768.9 5.4389 -90.7819 -0.806268 -12758.2 GPRESSURE: 743100 406.729 288.455 -235.219 332.413 573.008 88.6366 -140.845 -22.4177 -1093.91 PRESSAVG: 743100 470.427 195.94 124.372 195.94 503.739 39.9617 145.631 36.2672 -1054.21 GPRESSAVG: 743100 468.069 201.941 122.438 196.774 502.272 44.5913 140.185 29.7507 -1046.88 ENERGY: 743100 6352.2806 12210.0673 5058.9731 262.8097 -113111.3427 1041.9730 3.2638 0.0000 35231.1265 -52950.8487 308.6732 -88181.9752 -52762.6931 309.0541 -11961.5695 -38.0589 454977.3695 -26.6805 -25.5137 SMD 743200 -9.88441 -10.6115 -0.623759 0 0 -496.859 PRESSURE: 743200 -11449 107.464 -26.6061 107.464 -11869.3 71.5599 -10.3748 63.5886 -12799.6 GPRESSURE: 743200 433.643 123.871 45.7841 163.701 616.312 119.468 -4.58935 39.1086 -1128.16 PRESSAVG: 743200 508.791 104.023 55.6768 104.023 552.845 72.7058 73.0828 66.6029 -1045.35 GPRESSAVG: 743200 515.055 106.215 73.0382 92.5532 552.72 67.3298 74.1807 72.6243 -1044.16 ENERGY: 743200 6365.4450 12164.2314 5084.1732 268.2209 -113096.2840 984.0526 3.7843 0.0000 35330.9180 -52895.4586 309.5475 -88226.3766 -52703.0358 308.9171 -12039.3149 -26.0677 456051.4230 5.4299 7.8705 SMD 743300 -10.1147 -10.5437 -1.26174 0 0 -275.575 PRESSURE: 743300 -11771 239.282 253.062 239.282 -11499 190.721 273.662 199.26 -13305 GPRESSURE: 743300 360.744 220.702 85.2599 246.913 755.236 111.392 170.892 246.164 -1210.08 PRESSAVG: 743300 548.547 90.6895 48.5938 90.6895 573.318 8.19689 68.1254 9.93854 -1173.03 GPRESSAVG: 743300 550.77 70.4789 37.6774 96.0374 584.584 8.7153 69.8051 4.07859 -1177.25 ENERGY: 743300 6411.8660 12166.9031 5075.3494 258.1960 -113324.7394 1262.0960 4.8074 0.0000 35295.9536 -52849.5679 309.2412 -88145.5216 -52660.7844 309.7137 -12191.6506 -31.3661 455506.7332 -17.0565 -13.9651 SMD 743400 -10.1656 -10.576 -1.06534 0 0 -344.15 PRESSURE: 743400 -11354.5 37.4326 328.031 37.4326 -11632.9 73.7844 342.027 77.7853 -13711 GPRESSURE: 743400 677.273 174.868 109.055 82.5274 721.113 162.77 207.219 59.6785 -1598.66 PRESSAVG: 743400 621.35 72.3313 122.286 72.3313 645.426 60.0144 137.976 63.2945 -1243.62 GPRESSAVG: 743400 620.385 89.5042 114.636 76.6664 639.777 56.6772 138.403 53.8592 -1237.81 ENERGY: 743400 6437.4151 12261.3815 5002.3841 263.3159 -112857.2800 990.2763 1.8615 0.0000 35037.3115 -52863.3341 306.9751 -87900.6456 -52683.0841 309.0708 -12232.7916 -66.7578 455421.2210 7.7176 7.4509 SMD 743500 -10.1102 -10.3845 -1.57881 0 0 -166.12 PRESSURE: 743500 -11627 146.546 155.634 146.546 -11843.2 406.209 169.119 400.678 -13645.1 GPRESSURE: 743500 735.485 36.6779 -167.288 -10.444 365.953 237.371 9.93118 273.661 -1599.46 PRESSAVG: 743500 585.973 -4.28009 4.71372 -4.28009 710.291 110.514 16.8154 110.968 -1281.41 GPRESSAVG: 743500 579.126 -15.3624 10.4056 -1.47423 707.889 117.643 25.4023 114.575 -1282.56 ENERGY: 743500 6291.4592 12157.5839 5053.2345 249.3438 -113109.0048 1019.4594 1.8381 0.0000 35396.3354 -52939.7505 310.1207 -88336.0860 -52751.0472 309.1187 -12371.7748 -166.0060 455530.8015 4.9505 1.4836 SMD 743600 -10.4653 -10.6311 -1.54767 0 0 -177.285 PRESSURE: 743600 -11763.6 -56.0024 276.229 -56.0024 -11868.1 75.0743 291.786 61.8401 -13530.2 GPRESSURE: 743600 285.194 -54.2799 101.804 -188.957 519.51 120.005 105.465 84.2397 -1468.12 PRESSAVG: 743600 616.47 -1.69437 93.5233 -1.69437 583.318 15.4711 107.178 8.36493 -1212.94 GPRESSAVG: 743600 620.128 12.3364 109.541 -10.2992 573.969 21.6448 89.3399 18.6499 -1219.19 ENERGY: 743600 6306.3667 12337.5472 5059.1103 238.2395 -113149.8852 997.4477 1.8324 0.0000 35308.5495 -52900.7918 309.3516 -88209.3414 -52715.5547 309.2443 -12387.2962 -221.1371 456074.8672 -4.3852 -8.3637 SMD 743700 -10.7267 -10.6056 -1.74765 0 0 -108.162 PRESSURE: 743700 -11316 315.436 -14.3614 315.436 -11878.5 -262.72 -2.24604 -273.38 -12706.7 GPRESSURE: 743700 723.593 158.398 163.254 261.643 543.227 -360.664 18.3149 -151.437 -788.493 PRESSAVG: 743700 574.349 32.7789 70.4037 32.7789 673.876 39.5372 84.9582 27.662 -1219.79 GPRESSAVG: 743700 573.597 31.8297 55.1647 40.1487 680.859 44.485 105.491 20.5141 -1214.55 ENERGY: 743700 6422.3499 12316.0574 5060.0246 248.6698 -113042.0481 1034.9648 1.2121 0.0000 35130.7793 -52827.9901 307.7940 -87958.7694 -52646.1865 309.9821 -11967.0791 159.4424 455370.3298 9.4790 13.3007 SMD 743800 -11.0419 -10.601 -2.07103 0 -0 3.83139 PRESSURE: 743800 -11771.5 39.8313 175.077 39.8313 -11624.7 481.097 175.158 471.71 -13496.1 GPRESSURE: 743800 379.772 112.687 317.216 8.87421 554.476 257.469 172.858 328.93 -1138.45 PRESSAVG: 743800 484.554 -29.8305 65.1756 -29.8305 689.292 69.9394 71.458 61.0233 -1132.93 GPRESSAVG: 743800 488.435 -35.9407 76.0006 -34.9021 690.158 53.4763 50.4659 65.9391 -1134.12 ENERGY: 743800 6337.2868 12219.6129 5099.3771 252.7421 -113189.7965 1097.3708 0.5139 0.0000 35310.5519 -52872.3410 309.3691 -88182.8929 -52679.8898 309.8516 -12297.4207 -68.0659 454163.7186 13.6395 14.8235 SMD 743900 -10.8183 -10.6182 -1.4956 0 0 -196.417 PRESSURE: 743900 -11532.1 -66.371 -313.744 -66.371 -11211.3 22.8954 -306.541 0.500341 -13084.2 GPRESSURE: 743900 745.197 157.718 -108.918 71.9335 1130.9 64.3611 -128.806 -107.676 -739.25 PRESSAVG: 743900 517.52 6.83562 116.642 6.83562 697.427 146.133 121.03 129.763 -1198.93 GPRESSAVG: 743900 527.714 19.9444 107.919 10.2805 685.198 150.368 120.923 126.318 -1187.94 ENERGY: 743900 6312.7546 12256.8749 5070.4855 268.8922 -113410.2121 1268.1769 2.5578 0.0000 35256.5475 -52973.9227 308.8959 -88230.4702 -52785.8222 309.7587 -11942.5279 378.9475 453371.7144 5.3383 8.3240 SMD 744000 -11.3374 -10.6222 -2.12057 0 -0 20.3455 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 744000 -11206.6 -141.915 -141.993 -141.915 -11671.8 207.132 -137.602 180.174 -13479.1 GPRESSURE: 744000 907.815 -32.2315 -32.1917 -135.043 876.961 124.704 127.409 56.3103 -1380.03 PRESSAVG: 744000 607.195 20.185 18.8164 20.185 686.142 72.809 24.7528 49.3307 -1286.65 GPRESSAVG: 744000 604.653 3.34782 20.5085 24.774 695.345 74.7737 32.1586 39.5224 -1295.88 TIMING: 744000 CPU: 16979.4, 0.0227966/step Wall: 16979.4, 0.0227966/step, 33.2831 hours remaining, 176.097656 MB of memory 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 6342.0353 12191.5288 5038.9604 264.1371 -113295.4350 1269.6893 2.8180 0.0000 35325.6321 -52860.6340 309.5012 -88186.2661 -52677.2114 310.0120 -12119.1688 134.9160 453730.9109 2.2277 1.3727 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 -11.3329 -10.6243 -2.29425 0 -0 80.3361 PRESSURE: 744100 -11545.3 85.7847 -12.9193 85.7847 -11781.5 351.064 -13.0544 328.619 -13457.5 GPRESSURE: 744100 890.831 83.8642 176.042 168.54 729.539 227.574 166.312 209.086 -1261.13 PRESSAVG: 744100 567.799 -42.5953 35.6601 -42.5953 812.607 121.447 37.9766 96.8568 -1387.08 GPRESSAVG: 744100 558.462 -40.6258 35.8205 -40.4793 819.321 122.877 37.6478 111.324 -1389.69 ENERGY: 744100 6341.3643 12265.6157 5057.3436 264.5541 -113385.1488 1300.0962 2.7802 0.0000 35239.8904 -52913.5044 308.7500 -88153.3948 -52735.0140 309.2635 -12261.4093 119.7451 453762.2863 -2.2258 -3.9706 SMD 744200 -11.4169 -10.5917 -2.2152 0 -0 52.5272 PRESSURE: 744200 -11641.9 -75.0136 127.215 -75.0136 -11409.4 375.579 128.395 350.518 -13493 GPRESSURE: 744200 745.459 68.0589 263.915 79.4247 801.84 379.047 327.465 13.6926 -1450.84 PRESSAVG: 744200 590.025 -63.8819 88.1483 -63.8819 712.286 107.449 88.4235 83.0076 -1326.68 GPRESSAVG: 744200 588.284 -65.7235 81.7323 -65.3809 705.517 111.286 80.4855 70.4599 -1322.91 ENERGY: 744200 6352.8121 12232.1883 5006.8080 254.3383 -113435.4792 1240.4354 3.1179 0.0000 35373.8494 -52971.9298 309.9237 -88345.7792 -52788.0243 310.1458 -12181.4228 32.1524 454544.8325 -8.1228 -9.7014 LDB: ============= START OF LOAD BALANCING ============== 16992.6 LDB: ============== END OF LOAD BALANCING =============== 16992.6 SMD 744300 -11.4873 -10.7862 -1.81423 0 0 -87.1145 PRESSURE: 744300 -11714.6 186.369 -26.4307 186.369 -11341.4 304.815 -25.2429 287.763 -13489.1 GPRESSURE: 744300 450.194 135.938 238.455 127.767 694.089 -77.7904 50.465 132.107 -1293.97 PRESSAVG: 744300 491.114 8.23284 37.5494 8.23284 755.39 63.8113 38.8536 42.6656 -1330.24 GPRESSAVG: 744300 496.291 12.3123 39.6056 3.40061 748.157 60.2622 51.4037 50.4594 -1331.99 ENERGY: 744300 6329.5522 12241.6637 5055.5681 253.1221 -113153.1154 1079.6751 2.5991 0.0000 35249.8208 -52941.1143 308.8370 -88190.9351 -52756.4500 309.3843 -12181.7137 -49.8957 456014.0884 -27.9111 -29.1803 LDB: ============= START OF LOAD BALANCING ============== 16994.9 LDB: TIME 16994.9 LOAD: AVG 1.56165 MAX 1.60058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28303 LDB: TIME 16994.9 LOAD: AVG 1.56165 MAX 1.60058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28303 LDB: ============== END OF LOAD BALANCING =============== 16994.9 SMD 744400 -10.9238 -10.751 -1.61464 0 0 -156.801 PRESSURE: 744400 -11549.1 52.6391 98.0424 52.6391 -11385.6 331.616 95.5749 318.028 -13605.8 GPRESSURE: 744400 857.613 -86.1352 27.9616 118.756 750.276 257.243 23.8237 141.007 -1377.31 PRESSAVG: 744400 647.135 -14.503 35.5636 -14.503 666.836 202.379 35.2587 185.322 -1229.86 GPRESSAVG: 744400 640.993 -16.9143 26.9886 -15.4887 676.079 191.375 27.6757 183.338 -1226.15 ENERGY: 744400 6384.9661 12192.4203 5022.8468 241.0865 -113445.1952 1342.0517 2.4256 0.0000 35309.0351 -52950.3631 309.3558 -88259.3982 -52765.9458 309.1249 -12180.1856 76.8608 455148.4504 28.0382 30.3075 SMD 744500 -11.4434 -10.5893 -2.22401 0 -0 54.5442 PRESSURE: 744500 -11946.4 -92.9816 497.799 -92.9816 -11182.5 634.54 498.33 618.725 -13632.6 GPRESSURE: 744500 255.019 84.5723 301.811 -76.5636 695.91 556.338 280.693 312.065 -1423.81 PRESSAVG: 744500 627.951 -50.0875 -49.5639 -50.0875 682.24 49.1114 -50.1376 34.0527 -1406.62 GPRESSAVG: 744500 629.557 -47.552 -54.1295 -46.3851 686.008 55.1392 -48.8284 42.1656 -1408.1 ENERGY: 744500 6394.2741 12221.1694 5086.9573 241.9528 -113333.6478 1116.6529 1.7351 0.0000 35309.4637 -52961.4425 309.3596 -88270.9062 -52777.3798 309.2178 -12253.8393 -157.6278 455274.1102 -32.1418 -30.8440 SMD 744600 -11.4881 -10.7878 -2.10893 0 -0 14.2181 PRESSURE: 744600 -11065.2 70.3752 103.776 70.3752 -11500.6 -99.7727 105.137 -112.072 -13143.1 GPRESSURE: 744600 1036.05 -103.317 -7.75959 -14.6164 548.995 -129.417 -54.768 -1.7219 -1192.14 PRESSAVG: 744600 638.416 -49.6351 -27.2576 -49.6351 703.161 7.77395 -27.2111 -6.56447 -1330.43 GPRESSAVG: 744600 641.768 -54.5493 -22.3208 -45.9072 703.198 11.4916 -28.3952 -14.5294 -1322.97 ENERGY: 744600 6297.9347 12294.3748 5026.6317 228.0811 -113615.4938 1543.6249 1.5564 0.0000 35302.9642 -52920.3260 309.3026 -88223.2902 -52739.5107 308.8618 -11902.9727 130.9700 455003.8490 3.7151 7.3331 SMD 744700 -11.6688 -10.7673 -1.90099 0 0 -58.3671 PRESSURE: 744700 -11843 -40.337 369.437 -40.337 -12474.6 143.165 371.98 139.238 -12882.7 GPRESSURE: 744700 436.991 -124.047 201.892 -149.522 15.2756 89.8131 17.5567 110.387 -1044.04 PRESSAVG: 744700 684.905 15.4796 22.4412 15.4796 619.786 16.7732 24.0705 7.76278 -1306.56 GPRESSAVG: 744700 691.42 19.2045 31.1084 7.879 616.254 5.09248 22.8572 7.18565 -1314.15 ENERGY: 744700 6320.3296 12219.3167 5077.1798 243.5672 -112963.4458 1059.5310 1.7996 0.0000 35121.9397 -52919.7823 307.7166 -88041.7219 -52734.6977 309.6877 -12400.0977 -197.2591 456196.9132 -0.6242 -2.1582 SMD 744800 -11.7687 -10.5551 -2.38648 0 -0 109.943 PRESSURE: 744800 -11479.6 -138.391 445.248 -138.391 -11900 -73.7015 456.67 -73.564 -13419.9 GPRESSURE: 744800 661.723 -87.2693 304.219 -111.795 706.006 -43.7645 294.901 59.4035 -1236.82 PRESSAVG: 744800 684.277 -168.735 172.26 -168.735 649.425 -22.0266 178.851 -24.7871 -1312.53 GPRESSAVG: 744800 672.69 -169.367 169.745 -160.287 645.651 -15.9773 175.77 -16.585 -1316 ENERGY: 744800 6302.8767 12348.1744 5063.1303 256.2674 -113174.2102 1048.9836 1.5575 0.0000 35212.0616 -52941.1585 308.5062 -88153.2201 -52762.7923 309.3296 -12266.5045 43.6351 455877.1951 7.0574 0.7799 SMD 744900 -11.5293 -10.7805 -2.14263 0 -0 24.8847 PRESSURE: 744900 -11289.7 -135.269 39.222 -135.269 -11261.1 71.7671 54.4195 73.1927 -13076.5 GPRESSURE: 744900 1069.47 -178.771 101.519 -195.513 1201.49 130.685 -8.74849 -103.672 -741.77 PRESSAVG: 744900 650.097 -139.595 130.969 -139.595 654.524 70.2131 142.951 71.6294 -1282.12 GPRESSAVG: 744900 648.053 -141.708 138.207 -143.221 665.45 69.5468 146.705 67.6382 -1280.99 ENERGY: 744900 6367.0999 12124.2301 5122.3271 265.4186 -113447.3467 1442.6917 1.6345 0.0000 35256.6032 -52867.3415 308.8964 -88123.9448 -52686.2082 309.7046 -11875.7739 509.7307 455262.5523 7.5012 10.8392 SMD 745000 -11.2853 -10.9568 -1.86899 0 0 -70.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 745000 -11216.3 -189.092 155.406 -189.092 -11797.4 183.35 171.741 164.855 -13598.9 GPRESSURE: 745000 746.835 -78.6042 278.486 -195.657 655.721 22.4551 158.499 178.682 -1277.66 PRESSAVG: 745000 664.729 -136.571 104.864 -136.571 554.415 23.316 121.075 11.7127 -1322.84 GPRESSAVG: 745000 672.884 -137.334 112.457 -132.105 545.938 27.0035 117.309 17.611 -1328.22 TIMING: 745000 CPU: 17002.3, 0.022876/step Wall: 17002.3, 0.022876/step, 33.3927 hours remaining, 176.097656 MB of memory 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 6408.1217 12253.8191 5022.0409 254.7297 -113299.2843 1227.0257 2.5157 0.0000 35173.6285 -52957.4030 308.1695 -88131.0315 -52775.8363 309.4761 -12204.1904 41.6332 455364.9400 -34.5657 -36.4646 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 -11.469 -10.905 -2.25539 0 -0 63.36 PRESSURE: 745100 -11453.9 -166.753 148.237 -166.753 -12216.6 296.15 166.151 281.239 -13464.3 GPRESSURE: 745100 505.294 -22.6723 -70.1134 -181.099 408.563 184.379 -120.125 187.051 -1143.17 PRESSAVG: 745100 652.201 -167.436 210.363 -167.436 576.468 52.0304 226.284 35.8007 -1272.48 GPRESSAVG: 745100 649.862 -158.436 192.011 -176.941 574.173 48.5046 225.061 20.1702 -1267.74 ENERGY: 745100 6367.7758 12268.5358 5128.5947 237.0066 -113183.6681 1070.1479 2.8390 0.0000 35169.5130 -52939.2553 308.1334 -88108.7683 -52756.4862 308.7730 -12378.2580 -76.4375 455367.3078 -14.6050 -14.5667 SMD 745200 -11.3215 -10.8534 -1.94019 0 0 -46.4865 PRESSURE: 745200 -11431.3 -278.617 241.554 -278.617 -11824.7 116.202 263.086 106.874 -13594.1 GPRESSURE: 745200 603.993 -283.651 9.62638 -427.868 332.256 14.729 -52.4945 93.8465 -1599 PRESSAVG: 745200 651.424 -114.035 135.098 -114.035 638.456 18.5825 153.495 4.47726 -1264.52 GPRESSAVG: 745200 643.81 -120.199 132.949 -114.387 643.787 21.2169 163.033 10.3593 -1263.28 ENERGY: 745200 6425.6863 12226.2338 5049.5496 233.0930 -113112.6158 1043.3840 3.1450 0.0000 35165.7108 -52965.8133 308.1001 -88131.5241 -52785.4231 308.9243 -12283.3800 -220.9182 454630.5898 8.4537 8.1068 SMD 745300 -10.9658 -10.7351 -2.18452 0 -0 38.046 PRESSURE: 745300 -11553.2 -406.603 488.231 -406.603 -11257.7 290.607 508.824 279.403 -12908.6 GPRESSURE: 745300 605.273 -265.168 417.32 -140.264 979.747 216.037 261.16 257.061 -844.972 PRESSAVG: 745300 547.001 -121.381 80.5343 -121.381 613.043 47.0648 101.538 35.1414 -1204.48 GPRESSAVG: 745300 554.773 -121.503 88.2106 -121.704 614.259 44.9811 107.317 41.2629 -1203.2 ENERGY: 745300 6251.5982 12190.7086 5048.8090 244.5720 -113143.2466 1172.8982 3.2858 0.0000 35302.2298 -52929.1451 309.2962 -88231.3749 -52738.7423 309.1458 -11906.5086 246.6825 454487.1520 -14.8135 -11.3912 SMD 745400 -10.8709 -10.9063 -2.06907 0 0 -2.40726 PRESSURE: 745400 -11997.9 -478.433 266.364 -478.433 -11487.9 5.60118 276.829 -17.1855 -13414.3 GPRESSURE: 745400 125.383 -186.9 117.833 -390.095 534.893 -88.6536 80.0111 -103.984 -1209.92 PRESSAVG: 745400 689.175 -182.881 146.792 -182.881 665.734 55.6541 160.339 42.4003 -1277.18 GPRESSAVG: 745400 682.844 -181.86 149.59 -184.402 666.251 58.9993 155.888 41.1601 -1276.15 ENERGY: 745400 6361.2565 12214.9079 5028.3301 250.9783 -112928.1595 962.4848 2.4756 0.0000 35203.2164 -52904.5099 308.4287 -88107.7263 -52722.1447 308.6819 -12300.0337 -183.2147 455416.4859 25.9097 24.3138 SMD 745500 -11.0517 -10.6639 -2.18515 0 -0 37.5691 PRESSURE: 745500 -11453.4 -412.226 -64.5217 -412.226 -11927.1 694.151 -46.6291 673.152 -13612.2 GPRESSURE: 745500 530.08 -422.56 132.828 -246.984 486.302 374.313 27.986 453.39 -1606.36 PRESSAVG: 745500 741.85 -283.438 -24.5391 -283.438 480.255 98.0587 -12.3529 75.064 -1233.89 GPRESSAVG: 745500 752.579 -281.56 -25.0414 -281.867 472.525 106.503 -10.3657 62.3145 -1242.24 ENERGY: 745500 6376.0067 12266.8587 5037.9172 257.3244 -113118.1608 1041.1234 3.3166 0.0000 35234.9434 -52900.6705 308.7067 -88135.6138 -52715.2534 309.4699 -12330.9136 -196.6607 454670.7153 -3.9297 -5.7110 SMD 745600 -11.2904 -10.6967 -1.98311 0 0 -32.9657 PRESSURE: 745600 -11681.4 -7.54311 90.665 -7.54311 -11991.2 342.404 117.55 325.213 -13423.1 GPRESSURE: 745600 292.031 64.0626 323.305 -57.558 474.745 71.9799 227.602 94.4611 -1514.31 PRESSAVG: 745600 631.217 -162.857 100.529 -162.857 568.012 71.9389 121.316 51.6702 -1200.82 GPRESSAVG: 745600 626.057 -166.696 104.293 -153.906 585.015 64.1441 114.9 61.0584 -1201.47 ENERGY: 745600 6361.8827 12202.0441 5111.2478 250.5156 -113122.5941 920.4848 4.8065 0.0000 35340.3553 -52931.2574 309.6302 -88271.6127 -52744.8546 309.9963 -12365.2367 -249.1771 453686.0672 -0.5314 3.2005 SMD 745700 -11.2698 -10.3098 -2.3282 0 -0 86.5709 PRESSURE: 745700 -11172.8 -11.3071 -149.374 -11.3071 -11494.5 -83.76 -124.703 -113.611 -13450.8 GPRESSURE: 745700 747.46 -46.6306 -39.9435 -21.8831 1000.16 -245.966 225.161 -166.798 -1243.58 PRESSAVG: 745700 632.114 -67.9918 15.9251 -67.9918 681.847 47.0389 44.2884 27.0137 -1291.12 GPRESSAVG: 745700 632.657 -77.6426 9.44835 -73.0466 676.931 45.6797 43.4319 30.4936 -1280.26 ENERGY: 745700 6470.6660 12211.5819 5046.4524 240.7355 -113279.4516 1092.6403 4.6102 0.0000 35360.8169 -52851.9484 309.8095 -88212.7654 -52675.9403 310.3397 -12039.3386 168.0123 454623.9387 7.6133 9.7750 SMD 745800 -11.6408 -10.2954 -2.18794 0 -0 37.4995 PRESSURE: 745800 -11740.5 -250.908 -57.323 -250.908 -11711.4 -190.004 -32.7233 -224.454 -13542 GPRESSURE: 745800 421.052 -221.941 -145.87 -271.548 699.786 -130.481 -72.8424 -297.551 -1575.84 PRESSAVG: 745800 574.567 -186.933 55.6669 -186.933 550.881 122.411 82.2123 92.4064 -1145.68 GPRESSAVG: 745800 570.492 -171.457 58.1014 -186.235 549.696 124.719 86.8575 84.1079 -1143.51 ENERGY: 745800 6421.7243 12311.1882 5085.7277 250.2481 -113039.3824 995.9279 4.8607 0.0000 35098.2810 -52871.4246 307.5093 -87969.7055 -52683.3372 309.6316 -12331.3204 -151.6666 455763.7670 -6.7439 -7.7734 SMD 745900 -11.1231 -10.4503 -1.86609 0 0 -74.6592 PRESSURE: 745900 -11447.4 -436.554 -346.423 -436.554 -11500.4 -95.9614 -325.47 -126.743 -12932.6 GPRESSURE: 745900 883.448 -214.709 -323.247 -360.892 957.142 -167.883 -240.643 -88.4777 -929.683 PRESSAVG: 745900 420.733 -137.802 91.7006 -137.802 703.263 62.3611 113.303 29.5778 -1211.39 GPRESSAVG: 745900 431.192 -141.769 79.4041 -136.235 696.85 68.023 108.645 31.6257 -1218.52 ENERGY: 745900 6309.3072 12308.8175 5115.7768 247.7878 -113050.5743 1040.3437 4.3560 0.0000 35086.8065 -52937.3787 307.4088 -88024.1852 -52755.2716 309.0135 -11960.1260 303.6355 454345.0313 -29.1325 -30.1589 SMD 746000 -11.3053 -10.5061 -1.56827 0 0 -178.466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 746000 -11917.3 -483.517 -429.533 -483.517 -11892.8 -141.74 -402.988 -156.318 -13928.2 GPRESSURE: 746000 562.203 -106.785 -288.163 -291.374 432.202 -62.3477 -208.065 -223.561 -1710.75 PRESSAVG: 746000 724.789 -185.119 -11.3131 -185.119 594.324 53.4413 11.6566 27.516 -1283.66 GPRESSAVG: 746000 719.75 -187.462 5.77629 -187.28 601.75 40.209 14.6322 31.6861 -1286.14 TIMING: 746000 CPU: 17025.1, 0.0228959/step Wall: 17025.1, 0.0228959/step, 33.4153 hours remaining, 176.097656 MB of memory 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 6435.3939 12349.4554 5028.8146 255.1898 -113188.9718 956.2821 3.2939 0.0000 35349.0694 -52811.4727 309.7066 -88160.5420 -52632.8190 309.1876 -12579.4429 -238.7833 454003.0538 11.8191 11.7870 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 -10.8158 -10.467 -2.00976 0 0 -25.4428 PRESSURE: 746100 -12017 -677.746 322.776 -677.746 -11870.4 298.911 352.521 282.362 -13490.8 GPRESSURE: 746100 570.851 -279.43 129.499 -384.169 495.227 118.34 182.898 84.681 -1525.72 PRESSAVG: 746100 619.655 -190.794 83.0282 -190.794 599.732 122.277 113.431 106.776 -1255.64 GPRESSAVG: 746100 621.976 -193.99 75.0485 -188.37 593.209 132.394 103.976 97.607 -1251.05 ENERGY: 746100 6364.6145 12170.9282 5094.0649 227.6730 -113194.6529 1156.1292 4.6414 0.0000 35455.0809 -52721.5208 310.6354 -88176.6017 -52544.5843 309.8749 -12459.4017 -153.2147 454429.2502 -12.0845 -11.9565 SMD 746200 -11.1257 -10.7928 -1.72325 0 0 -125.324 PRESSURE: 746200 -11314 -328.716 345.987 -328.716 -11683 84.7587 368.813 71.4505 -13301.1 GPRESSURE: 746200 828.978 32.0861 103.712 -106.278 789.367 128.733 105.759 136.049 -1106.22 PRESSAVG: 746200 590.724 -211.983 31.5511 -211.983 659.371 163.545 58.7596 150.783 -1262.81 GPRESSAVG: 746200 587.513 -200.948 25.5815 -218.333 655.77 154.849 61.6802 155.618 -1264.55 ENERGY: 746200 6430.5827 12217.2398 5038.2481 256.2292 -113366.7475 1197.4091 3.2372 0.0000 35416.8649 -52806.9364 310.3005 -88223.8012 -52623.7652 310.3193 -12099.3815 170.7086 454228.4030 -4.2379 -7.0888 SMD 746300 -11.2695 -10.4395 -2.41628 0 -0 115.084 PRESSURE: 746300 -11349.1 -438.815 169.237 -438.815 -11666.8 75.8596 189.949 49.9429 -13155.4 GPRESSURE: 746300 817.52 -168.842 141.921 -209.13 449.827 46.4074 166.833 -19.7063 -968.85 PRESSAVG: 746300 743.114 -178.552 45.9523 -178.552 503.282 93.6469 69.6012 75.1086 -1227.04 GPRESSAVG: 746300 738.039 -177.957 59.3881 -173.735 506.475 101.772 73.7196 72.1634 -1227.16 ENERGY: 746300 6411.6473 12272.2694 5053.8011 252.2832 -113271.2749 1130.1037 3.9670 0.0000 35317.4460 -52829.7573 309.4295 -88147.2033 -52643.6362 310.1359 -12057.0865 99.4990 454598.7868 6.4510 5.7846 SMD 746400 -11.6937 -10.5472 -2.27409 0 -0 65.3423 PRESSURE: 746400 -11542.9 -224.354 304.172 -224.354 -11437.3 285.102 325.524 258.768 -13935.6 GPRESSURE: 746400 631.934 -372.561 20.8598 -188.172 748.37 85.0299 451.689 113.468 -1774.95 PRESSAVG: 746400 732.468 -131.262 44.2613 -131.262 685.148 47.1637 63.4779 17.2884 -1353.58 GPRESSAVG: 746400 729.187 -143.267 38.4044 -131.501 682.906 47.6653 67.2733 24.366 -1349.11 ENERGY: 746400 6496.4751 12251.3332 5063.9372 242.4575 -113306.6691 1239.2613 4.0858 0.0000 35191.2453 -52817.8738 308.3238 -88009.1191 -52627.8340 309.6795 -12305.2595 -131.5498 454487.1529 21.3441 20.9929 SMD 746500 -11.4875 -10.7678 -2.03756 0 0 -17.1744 PRESSURE: 746500 -11407.8 -583.162 233.973 -583.162 -12600.3 -43.6504 256.467 -68.7114 -13558.6 GPRESSURE: 746500 512.882 -435.287 300.289 -373.647 -79.3928 -117.454 406.696 153.198 -1421.22 PRESSAVG: 746500 655.863 -140.147 23.7762 -140.147 669.102 60.7765 45.4737 32.6024 -1351.67 GPRESSAVG: 746500 657.736 -133.542 23.4918 -138.701 679.491 54.5177 46.7526 33.1447 -1355 ENERGY: 746500 6435.3093 12195.7954 5119.8932 236.9636 -112929.2152 875.8434 4.2701 0.0000 35209.9146 -52851.2255 308.4874 -88061.1401 -52660.8086 309.4319 -12522.2644 -329.2437 455464.3212 -8.9029 -5.9234 SMD 746600 -11.2904 -10.7746 -2.0432 0 0 -15.5644 PRESSURE: 746600 -11104.1 -163.248 495.741 -163.248 -11598.7 76.333 520.848 55.7193 -13704.8 GPRESSURE: 746600 586.319 -96.1879 408.199 -0.41971 736.155 226.962 330.237 224.295 -1393.25 PRESSAVG: 746600 724.562 -180.017 86.8021 -180.017 596.484 78.7768 111.896 53.938 -1294.36 GPRESSAVG: 746600 728.016 -174.908 90.8959 -183.783 587.157 80.1485 104.836 51.3431 -1297.59 ENERGY: 746600 6360.8673 12304.5474 4981.5902 255.4874 -113315.7433 1142.3254 4.3884 0.0000 35396.4471 -52870.0901 310.1217 -88266.5372 -52671.7157 308.9890 -12135.8884 -23.5919 454880.8005 8.8960 5.8601 SMD 746700 -11.4774 -10.6633 -2.16755 0 -0 27.2882 PRESSURE: 746700 -11258 -25.8783 193.949 -25.8783 -11155.2 -2.60344 216.686 -18.4263 -13259.9 GPRESSURE: 746700 689.661 21.9178 -114.361 -120.176 870.833 36.5867 137.107 -140.109 -1122.3 PRESSAVG: 746700 682.26 33.9994 -13.4264 33.9994 671.967 99.8875 7.69571 81.2282 -1368.77 GPRESSAVG: 746700 681.981 32.3467 -14.4642 43.4553 668.965 95.4209 0.392367 82.5741 -1359.25 ENERGY: 746700 6374.4793 12181.9748 5125.3885 248.5424 -113123.2146 1134.1629 3.6478 0.0000 35213.5216 -52841.4974 308.5190 -88055.0190 -52654.2598 309.8249 -11891.0499 146.0654 454525.1699 -4.8493 -2.7688 SMD 746800 -10.8854 -10.5341 -1.95376 0 0 -47.3294 PRESSURE: 746800 -12206.8 -251.285 52.6724 -251.285 -12061.3 74.8542 68.1305 51.655 -14308 GPRESSURE: 746800 43.8505 -179.198 -3.39887 -171.037 328.302 41.7625 4.45821 -24.9081 -1852.92 PRESSAVG: 746800 637.209 -23.0896 -29.6567 -23.0896 637.465 41.4665 -10.0688 18.3799 -1298.27 GPRESSAVG: 746800 643.673 -35.3129 -34.7179 -25.9782 644.371 46.1758 9.27752 18.5962 -1303.68 ENERGY: 746800 6445.1877 12155.3124 5096.1753 247.0222 -113041.8353 842.2669 2.7464 0.0000 35420.0410 -52833.0834 310.3284 -88253.1244 -52651.8392 309.9914 -12858.7078 -493.5881 455257.6060 -7.8661 -5.2123 SMD 746900 -10.9973 -10.3928 -1.33565 0 0 -262.406 PRESSURE: 746900 -11475.8 -78.5421 464.647 -78.5421 -12299 147.07 481.269 126.136 -13685.3 GPRESSURE: 746900 316.309 -114.483 149.16 -134.617 367.207 101.458 -26.9659 198.071 -1552.28 PRESSAVG: 746900 740.774 -94.0716 92.6728 -94.0716 614.675 -33.2104 105.348 -55.7419 -1306.89 GPRESSAVG: 746900 727.813 -86.8298 89.4308 -92.8624 609.736 -27.3308 94.2659 -42.8109 -1309.13 ENERGY: 746900 6403.9561 12130.5170 5029.7468 245.5940 -113269.8706 1075.1527 2.2727 0.0000 35413.7520 -52968.8793 310.2733 -88382.6313 -52778.3998 309.7789 -12486.7148 -289.5866 454832.7127 16.1865 9.4746 SMD 747000 -11.6001 -10.565 -1.65385 0 0 -152.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 747000 -11006.1 390.696 -4.3813 390.696 -12005 -80.3462 21.0099 -100.74 -13861.1 GPRESSURE: 747000 793.12 137.458 -105.41 68.646 506.622 -40.4254 -92.0959 -71.444 -1515.35 PRESSAVG: 747000 784.724 -18.4597 71.2838 -18.4597 584.307 31.9236 92.3237 10.8417 -1271.75 GPRESSAVG: 747000 785.314 -25.551 79.4858 -26.1779 586.623 32.5738 91.2812 0.418896 -1269.16 TIMING: 747000 CPU: 17047.9, 0.0227711/step Wall: 17047.9, 0.0227711/step, 33.2268 hours remaining, 176.097656 MB of memory 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 6343.0798 12154.2453 5006.5597 236.6897 -113358.7610 1170.0870 3.5945 0.0000 35468.0754 -52976.4296 310.7492 -88444.5050 -52789.2195 309.4665 -12290.7483 -71.8699 454263.9093 32.4274 34.2594 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 -11.676 -10.48 -1.80512 0 0 -100.007 PRESSURE: 747100 -10918.9 -48.8933 -48.4035 -48.8933 -12098.3 -219.088 -30.1364 -234.659 -13092.4 GPRESSURE: 747100 1052.47 -119.208 -38.9063 -11.9603 141.786 -125.071 -42.1403 -66.1821 -1110.96 PRESSAVG: 747100 752.559 -0.105106 -9.63103 -0.105106 543.171 1.88451 10.1715 -14.8644 -1271.03 GPRESSAVG: 747100 757.593 3.99701 -13.8294 4.70008 537.016 -7.57875 16.5662 -11.426 -1271.44 ENERGY: 747100 6417.0859 12275.5557 5069.3808 261.5709 -113318.2591 1288.4503 3.0454 0.0000 35093.8001 -52909.3702 307.4700 -88003.1702 -52726.0952 309.5604 -12036.5246 27.7650 455113.0874 8.2351 7.7241 SMD 747200 -11.5604 -10.6556 -1.55023 0 0 -188.904 PRESSURE: 747200 -10665.4 -287.048 -158.109 -287.048 -11842.3 86.4169 -139.311 71.5504 -12904.7 GPRESSURE: 747200 1452.66 -127.769 -209.466 -408.639 521.214 175.949 -164.425 -26.7187 -757.57 PRESSAVG: 747200 738.227 -127.304 31.6059 -127.304 489.669 14.2047 52.8017 1.50485 -1280.42 GPRESSAVG: 747200 738.246 -126.202 34.4483 -125.151 490.927 33.4149 50.7332 6.78652 -1284.37 ENERGY: 747200 6397.7782 12321.0863 5084.5251 241.0672 -113624.3328 1547.8923 3.2993 0.0000 35237.4706 -52791.2138 308.7288 -88028.6844 -52607.0214 309.0076 -11804.1767 405.4346 454514.7680 -17.5067 -18.3996 SMD 747300 -11.396 -10.8761 -2.06311 0 0 -11.0769 PRESSURE: 747300 -12427.3 -57.8547 -122.117 -57.8547 -11934.6 186.559 -96.2665 176.553 -13803.4 GPRESSURE: 747300 -104.4 -27.4311 -11.2303 -109.802 80.0055 -22.6961 -189.933 194.859 -1630.77 PRESSAVG: 747300 698.149 -92.949 21.0464 -92.949 442.077 8.82275 42.8459 -3.65005 -1116.37 GPRESSAVG: 747300 702.556 -96.7474 25.5304 -97.4039 446.243 -11.2702 43.1771 -4.59118 -1110.61 ENERGY: 747300 6474.7219 12293.0921 5058.3729 264.3744 -113022.5385 799.6300 3.3818 0.0000 35283.4282 -52845.5372 309.1315 -88128.9654 -52660.6385 310.4608 -12721.7913 -551.7232 456082.0630 7.9523 12.7297 SMD 747400 -11.3666 -10.8326 -1.76248 0 0 -115.862 PRESSURE: 747400 -11636.3 -41.9925 155.661 -41.9925 -11500.2 -2.85693 189.014 -18.0651 -12529.9 GPRESSURE: 747400 1017.02 -122.848 282.834 144.781 811.161 -157.891 226.432 -177.417 -538.589 PRESSAVG: 747400 607.101 33.1921 -1.22009 33.1921 543.599 -50.6941 30.5635 -64.286 -1112.63 GPRESSAVG: 747400 604.924 30.7272 -7.38674 33.889 543.229 -40.5198 36.0784 -86.1969 -1119.62 ENERGY: 747400 6403.8569 12341.4833 5032.9502 254.0344 -113686.9493 1334.3178 6.1268 0.0000 35431.5394 -52882.6406 310.4291 -88314.1800 -52701.4428 310.4913 -11888.7880 429.8650 453886.2471 12.6911 9.5114 SMD 747500 -11.3369 -10.3361 -2.05752 0 0 -13.7151 PRESSURE: 747500 -11729.1 192.297 -298.242 192.297 -11784.4 90.6043 -275.088 72.7083 -13454.4 GPRESSURE: 747500 767.936 124.754 -167.547 148.257 609.421 -273.105 -160.144 -190.241 -1344.07 PRESSAVG: 747500 598.292 36.7389 27.7457 36.7389 576.609 -0.095378 54.5602 -16.2042 -1217.89 GPRESSAVG: 747500 597.114 39.0153 23.4655 42.7016 577.611 -6.71621 62.9809 -4.75838 -1220.07 ENERGY: 747500 6443.8370 12336.2619 5065.0279 248.7508 -113165.4350 1065.0200 3.4488 0.0000 35135.2214 -52867.8672 307.8330 -88003.0886 -52681.5742 309.6382 -12322.6400 11.0968 455034.8571 -14.3305 -15.1143 SMD 747600 -11.344 -10.8189 -1.63097 0 0 -162.243 PRESSURE: 747600 -11663 -164.056 -190.485 -164.056 -11846.1 -366.535 -170.127 -375.226 -13638.2 GPRESSURE: 747600 772.21 -229.992 -71.0961 -26.0582 605.824 -273.778 -142.242 -197.902 -1550.72 PRESSAVG: 747600 572.81 41.4746 27.4505 41.4746 563.692 87.5871 48.2503 74.177 -1195.83 GPRESSAVG: 747600 571.583 38.5992 35.3044 34.8349 560.911 88.3829 40.1286 76.9782 -1190.65 ENERGY: 747600 6353.4964 12325.5745 5072.5250 250.1053 -113265.9604 1093.6827 2.2020 0.0000 35228.6414 -52939.7331 308.6514 -88168.3744 -52753.5531 309.5108 -12382.4366 -57.5614 455380.3066 -19.7762 -19.3855 SMD 747700 -11.9681 -10.7928 -1.63085 0 0 -162.632 PRESSURE: 747700 -11992.7 41.419 94.2124 41.419 -11072.7 -38.0078 115.372 -50.9314 -13885.6 GPRESSURE: 747700 379.947 4.51843 127.411 -143.061 942.246 -251.526 -31.8305 -77.3262 -1685.04 PRESSAVG: 747700 594.331 -86.2738 -120.036 -86.2738 776.407 66.4715 -97.6353 54.2295 -1380.3 GPRESSAVG: 747700 603.703 -80.539 -121.464 -90.7187 766.588 70.5776 -110.125 44.7556 -1382.72 ENERGY: 747700 6447.0532 12455.3189 5013.7050 245.1537 -113336.7785 1079.8464 2.8229 0.0000 35112.6160 -52980.2624 307.6349 -88092.8784 -52797.3870 309.3716 -12317.0051 -120.9476 455498.9105 -3.1882 -4.1428 SMD 747800 -11.9788 -10.7562 -1.95005 0 0 -52.0911 PRESSURE: 747800 -11744.6 -174.459 204.911 -174.459 -11664.2 392.502 227.406 379.809 -13715 GPRESSURE: 747800 359.246 -109.904 201.425 -53.5911 548.576 129.151 275.663 336.735 -1569.32 PRESSAVG: 747800 641.138 -19.0953 18.297 -19.0953 773.04 31.7567 39.6776 19.4581 -1423.33 GPRESSAVG: 747800 629.421 -14.3568 18.033 -17.6012 781.539 30.1261 43.595 24.7073 -1421.4 ENERGY: 747800 6405.7087 12319.3026 5033.1629 270.2236 -113260.3645 999.1392 2.6221 0.0000 35288.8002 -52941.4051 309.1785 -88230.2053 -52760.2562 309.4280 -12374.5846 -220.5001 455226.6112 -3.0508 -3.4795 SMD 747900 -12.6442 -10.5645 -2.09118 0 0 -3.40982 PRESSURE: 747900 -11501.7 -187.787 -202.157 -187.787 -10827.6 -115.617 -184.607 -120.916 -13209.2 GPRESSURE: 747900 646.098 -279.479 -54.6557 -288.558 1144.22 -66.8839 -27.5943 -33.3291 -1232.75 PRESSAVG: 747900 588.342 -22.0441 62.8573 -22.0441 753.397 111.763 82.6505 102.797 -1310.3 GPRESSAVG: 747900 597.075 -42.7095 62.6832 -9.46794 754.349 117.444 73.9916 105.328 -1315.71 ENERGY: 747900 6437.1246 12176.9450 5070.6301 234.2623 -113353.8695 1132.7252 2.2771 0.0000 35275.6004 -53024.3049 309.0629 -88299.9053 -52833.1675 309.5510 -11846.1909 185.8557 454684.0924 10.4813 11.9053 SMD 748000 -13.0211 -11.4559 -2.1618 0 -0 20.7729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 748000 -11583.1 -303.481 143.472 -303.481 -11686.9 128.153 166.007 116.667 -13179.5 GPRESSURE: 748000 168.582 -181.415 18.4742 -295.154 383.834 157.044 175.046 136.554 -1373.63 PRESSAVG: 748000 600.295 -147.455 46.1892 -147.455 710.634 90.7498 64.8762 84.1564 -1278.87 GPRESSAVG: 748000 593.437 -125.209 46.1539 -159.556 701.048 93.0688 71.8804 79.6205 -1270.8 TIMING: 748000 CPU: 17070.9, 0.0230003/step Wall: 17070.9, 0.0230003/step, 33.5549 hours remaining, 176.097656 MB of memory 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 6389.7208 12300.4401 5049.2408 251.4876 -113163.4900 669.2264 2.9301 0.0000 35433.8522 -53066.5920 310.4494 -88500.4442 -52878.9818 308.8114 -12149.8505 -273.7385 455378.1699 10.6869 7.8954 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 -13.1404 -11.7889 -1.52784 0 0 -199.807 PRESSURE: 748100 -12032.1 -5.88877 186.25 -5.88877 -11533.7 -21.4567 206.051 -35.1721 -13293.1 GPRESSURE: 748100 140.094 -46.7446 193.568 81.7735 880.737 -114.906 85.4186 -198.097 -1161.09 PRESSAVG: 748100 530.342 -109.881 60.0879 -109.881 620.551 99.0827 82.5288 87.117 -1134 GPRESSAVG: 748100 538.75 -117.892 56.4376 -100.288 630.124 94.3462 87.2598 89.1163 -1135.26 ENERGY: 748100 6368.0844 12225.3810 5011.7752 244.1997 -113531.1130 1170.1640 3.3323 0.0000 35503.0390 -53005.1374 311.0555 -88508.1764 -52816.8141 309.1972 -12286.2713 -46.7516 454929.1985 5.6320 11.2057 SMD 748200 -13.7827 -12.0733 -1.91399 0 0 -66.0089 PRESSURE: 748200 -11679.7 59.3641 305.993 59.3641 -12068.6 148.225 334.87 129.797 -13135.8 GPRESSURE: 748200 568.589 23.0059 287.988 -50.434 310.882 109.876 257.762 11.1288 -1114.61 PRESSAVG: 748200 665.296 -16.0181 87.2809 -16.0181 604.345 66.7282 110.817 49.9663 -1244.28 GPRESSAVG: 748200 672.948 -17.796 94.0508 -24.9569 600.037 62.8769 107.009 50.7484 -1245.88 ENERGY: 748200 6445.8581 12226.7328 5036.4442 250.8780 -113571.8759 1267.0490 4.7213 0.0000 35319.6813 -53020.5111 309.4491 -88340.1924 -52837.8581 309.9098 -12294.7056 -78.3815 454628.6877 8.4523 9.0343 LDB: ============= START OF LOAD BALANCING ============== 17084.2 LDB: ============== END OF LOAD BALANCING =============== 17084.2 SMD 748300 -14.5064 -12.1765 -1.93779 0 0 -58.0868 PRESSURE: 748300 -11511.1 -206.171 271.076 -206.171 -12121.1 219.942 293.606 200.043 -13104.7 GPRESSURE: 748300 903.949 -241.092 174.479 -98.2685 438.168 43.824 269.117 -95.7681 -973.037 PRESSAVG: 748300 555.94 -147.32 170.82 -147.32 672.541 31.42 196.438 13.3269 -1279.14 GPRESSAVG: 748300 547.244 -143.547 162.753 -152.241 674.68 27.2093 204.379 14.374 -1280.18 ENERGY: 748300 6307.4552 12336.4420 5038.4651 234.5572 -113577.2494 1221.5795 3.6408 0.0000 35377.0815 -53058.0282 309.9520 -88435.1097 -52866.8392 309.9876 -12245.6419 123.0267 454834.8401 -16.8849 -19.4177 LDB: ============= START OF LOAD BALANCING ============== 17086.5 LDB: TIME 17086.5 LOAD: AVG 1.56506 MAX 1.6077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2871 LDB: TIME 17086.5 LOAD: AVG 1.56506 MAX 1.6077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2871 LDB: ============== END OF LOAD BALANCING =============== 17086.5 SMD 748400 -14.4534 -12.3302 -1.70691 0 0 -138.641 PRESSURE: 748400 -11596.1 -462.92 407.124 -462.92 -11759.1 -129.556 428.404 -164.477 -13227.1 GPRESSURE: 748400 913.218 -478.413 235.351 -348.302 676.684 -241.627 221.073 -200.655 -1078.33 PRESSAVG: 748400 685.723 -153.232 62.1371 -153.232 740.094 81.6014 82.7692 53.5609 -1361.41 GPRESSAVG: 748400 686.712 -143.926 59.3164 -143.21 736.957 84.6163 72.5772 53.4421 -1355.8 ENERGY: 748400 6491.0592 12206.7129 5060.3734 244.2039 -113337.5369 1231.0236 4.0327 0.0000 35105.0297 -52995.1015 307.5684 -88100.1312 -52807.8519 309.2447 -12194.1081 170.5236 454741.3825 21.4700 22.6236 SMD 748500 -13.9705 -12.6954 -1.72462 0 0 -132.837 PRESSURE: 748500 -11849 -569.91 173.376 -569.91 -11235.9 87.3386 189.23 66.0051 -13219.9 GPRESSURE: 748500 583.089 -388.085 205.879 -313.796 1000.34 -35.763 284.246 -80.3986 -1061.04 PRESSAVG: 748500 657.306 -311.408 158.63 -311.408 669.236 -2.19497 176.931 -30.8103 -1241.98 GPRESSAVG: 748500 650.8 -308.895 164.266 -309.913 663.689 4.2564 176.417 -31.5032 -1241.06 ENERGY: 748500 6438.3888 12245.4322 5019.9771 247.6786 -113649.8259 1285.8979 1.6306 0.0000 35478.2757 -52932.5450 310.8386 -88410.8208 -52752.2210 310.3037 -12101.6110 174.1298 454340.8633 28.1877 24.4765 SMD 748600 -13.0997 -12.4776 -1.40343 0 0 -244.763 PRESSURE: 748600 -11003.9 40.8059 89.7799 40.8059 -11188.8 -19.3449 100.863 -38.8893 -13408.7 GPRESSURE: 748600 873.624 -38.8211 388.603 -19.5972 888.582 -162.448 280.87 -135.089 -990.225 PRESSAVG: 748600 673.991 -150.8 88.0815 -150.8 641.377 -7.23584 100.593 -27.3912 -1250.54 GPRESSAVG: 748600 668.908 -161.277 87.0477 -148.897 654.045 -8.1906 104.22 -36.3359 -1251.46 ENERGY: 748600 6377.6240 12327.8689 5040.4846 243.1970 -113439.0982 1218.1840 1.5822 0.0000 35195.2596 -53034.8980 308.3590 -88230.1576 -52846.5234 309.3798 -11867.1521 257.3269 455310.2782 21.6105 23.8318 SMD 748700 -13.0967 -12.0572 -1.38353 0 0 -252.025 PRESSURE: 748700 -11688.3 -4.78971 46.7145 -4.78971 -12321.1 37.5983 54.6667 17.8766 -14268.1 GPRESSURE: 748700 102.449 -13.933 73.7445 123.861 -60.2112 -24.5626 144.793 -15.1215 -2173.88 PRESSAVG: 748700 679.05 -104.183 172.118 -104.183 633.392 25.0045 183.567 4.22395 -1306.31 GPRESSAVG: 748700 685.182 -109.887 173.151 -112.7 629.319 26.1236 194.333 5.75238 -1309.18 ENERGY: 748700 6401.3738 12293.9563 5050.4555 253.8010 -113101.5819 920.8433 2.0900 0.0000 35179.9807 -52999.0814 308.2251 -88179.0621 -52808.4223 308.5473 -12759.1666 -710.5469 456902.2169 2.0423 1.7729 SMD 748800 -13.6312 -12.1018 -1.3426 0 0 -266.592 PRESSURE: 748800 -11816.3 -73.1145 536.479 -73.1145 -11936.7 225.561 548.901 214.011 -13827.6 GPRESSURE: 748800 350.1 -101.944 426.15 -121.874 239.676 143.594 520.057 187.316 -1610.37 PRESSAVG: 748800 658.892 -11.367 76.7387 -11.367 602.945 32.1896 85.779 17.3185 -1171.09 GPRESSAVG: 748800 663.201 -9.69398 75.8001 -6.67662 591.265 32.8558 72.6988 24.5132 -1159.76 ENERGY: 748800 6453.4735 12318.5796 5047.0694 262.5421 -113335.2820 1056.6001 2.0270 0.0000 35305.5288 -52889.4615 309.3251 -88194.9903 -52702.6227 309.2038 -12526.8617 -340.1973 456145.2054 30.2488 31.5686 SMD 748900 -14.2672 -12.0063 -1.80479 0 0 -106.376 PRESSURE: 748900 -11597.2 -170.798 223.916 -170.798 -11619.9 241.587 239.658 227.841 -14047.1 GPRESSURE: 748900 570.537 -339.857 53.7316 -221.216 631.225 46.4106 145.899 176.502 -1629.91 PRESSAVG: 748900 667.014 -67.2952 125.25 -67.2952 628.515 56.8819 139.009 44.2856 -1334.06 GPRESSAVG: 748900 665.234 -66.0744 124.96 -60.5194 650.642 54.9684 134.087 40.1525 -1343.5 ENERGY: 748900 6387.3743 12196.1106 5048.1639 253.1886 -113267.0060 1080.3919 2.9925 0.0000 35307.4902 -52991.2942 309.3423 -88298.7843 -52801.7469 309.2426 -12421.3974 -142.7174 455649.6610 -12.8428 -9.2075 SMD 749000 -14.4793 -11.9253 -1.73993 0 0 -129.254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 749000 -11561.7 96.9912 174.561 96.9912 -11901.5 317.314 191.556 308.314 -13954.4 GPRESSURE: 749000 516.799 51.6015 46.8328 -129.442 536.638 84.9059 135.891 300.918 -1561.96 PRESSAVG: 749000 593.365 18.3131 47.0556 18.3131 696.856 85.133 64.9715 74.7243 -1323.52 GPRESSAVG: 749000 599.23 24.6967 47.685 6.73507 686.327 79.0346 67.565 87.9136 -1320.56 TIMING: 749000 CPU: 17093.8, 0.0229152/step Wall: 17093.8, 0.0229152/step, 33.4243 hours remaining, 176.097656 MB of memory 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 6417.1975 12297.2154 4989.1049 246.9963 -113139.9978 1004.5592 2.1086 0.0000 35251.2890 -52931.5268 308.8499 -88182.8159 -52749.3808 308.8729 -12472.5333 -169.5086 454922.2392 -11.1008 -11.6667 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 -14.4657 -11.4317 -1.85051 0 0 -91.1863 PRESSURE: 749100 -11262.4 160.566 491.121 160.566 -11629.4 172.522 513.182 168.727 -12969.2 GPRESSURE: 749100 901.122 46.7217 334.503 -17.9143 964.39 27.2542 318.915 135.818 -768.635 PRESSAVG: 749100 581.152 38.4092 137.511 38.4092 770.744 68.001 157.479 63.1665 -1282.58 GPRESSAVG: 749100 571.527 36.8446 135.232 46.5034 766.379 73.0095 168.535 50.324 -1284.25 ENERGY: 749100 6383.7422 12260.2727 5028.1181 267.9692 -113188.4273 1150.7901 3.0393 0.0000 35216.6561 -52877.8396 308.5464 -88094.4957 -52689.2066 309.6892 -11953.6396 365.6256 455058.3314 23.1068 17.8858 SMD 749200 -14.2712 -10.8923 -2.2574 0 -0 49.8182 PRESSURE: 749200 -11115.7 393.072 403.809 393.072 -11798.7 -21.8785 425.208 -32.0893 -13624.3 GPRESSURE: 749200 904.817 250.623 169.37 291.248 793.726 113.616 333.19 -1.57168 -1234.57 PRESSAVG: 749200 456.852 31.6994 201.447 31.6994 688.182 26.543 224.374 19.9969 -1264.59 GPRESSAVG: 749200 457.618 31.8153 213.963 22.5229 690.917 15.0654 217.838 21.2674 -1269.59 ENERGY: 749200 6401.5114 12319.8625 5070.3775 253.0662 -113253.7876 1096.1862 3.4261 0.0000 35251.7480 -52857.6097 308.8539 -88109.3577 -52673.0439 309.3797 -12179.5880 154.6586 456119.0088 -39.8521 -40.3528 SMD 749300 -14.1313 -11.0079 -2.31179 0 -0 68.3635 PRESSURE: 749300 -11138.7 -245.897 190.77 -245.897 -11505.3 -105.682 203.423 -116.558 -13348 GPRESSURE: 749300 616.986 -195.553 -33.7131 -70.8506 783.222 -77.2255 23.4455 -103.054 -1297.68 PRESSAVG: 749300 652.031 34.112 154.15 34.112 648.416 -69.4691 168.937 -81.7091 -1267.12 GPRESSAVG: 749300 650.961 36.4071 138.713 34.6181 654.05 -60.3272 178.704 -74.6074 -1268.31 ENERGY: 749300 6410.2923 12218.3816 5053.2389 237.5777 -113036.4884 1103.7573 2.1229 0.0000 35219.0626 -52792.0552 308.5675 -88011.1178 -52604.1831 309.5746 -11997.3188 34.1766 456584.6150 11.1091 12.2340 SMD 749400 -13.9275 -11.2284 -1.91378 0 0 -70.2499 PRESSURE: 749400 -11157.7 -235.977 -14.8539 -235.977 -11631.3 -123.998 7.31227 -118.414 -13455.1 GPRESSURE: 749400 642.255 -70.9388 -59.3082 -12.6805 699.815 -222.813 -178.351 -140.762 -1643.31 PRESSAVG: 749400 578.389 -0.744624 135.543 -0.744624 765.409 3.47284 152.88 0.840304 -1284.26 GPRESSAVG: 749400 578.385 -0.995698 136.605 3.69182 754.49 4.02366 151.975 -6.81949 -1285.45 ENERGY: 749400 6291.0139 12298.9695 5037.5547 262.3473 -113480.1599 1282.2594 2.9161 0.0000 35491.3985 -52813.7004 310.9536 -88305.0990 -52616.7858 309.4678 -12081.3386 -100.4122 455283.4206 19.8444 15.8073 SMD 749500 -13.6091 -11.3161 -1.66091 0 0 -158.443 PRESSURE: 749500 -11989.2 -393.04 196.555 -393.04 -12194.8 -90.6144 226.104 -88.3334 -13554.9 GPRESSURE: 749500 182.133 -37.9495 171.82 -133.765 390.671 -22.9987 69.2782 -190.947 -1465.64 PRESSAVG: 749500 712.724 -38.8839 179.76 -38.8839 755.696 -10.8464 205.441 -4.81136 -1422.96 GPRESSAVG: 749500 713.332 -39.7683 185.376 -34.0241 755.628 -15.4714 207.041 -8.27979 -1412.42 ENERGY: 749500 6360.5834 12110.8438 4995.1395 261.1209 -113151.3201 990.6738 4.1835 0.0000 35532.5387 -52896.2366 311.3140 -88428.7753 -52700.6852 309.5953 -12579.6378 -297.6108 456186.0360 15.1545 18.8482 SMD 749600 -13.5474 -11.3406 -1.48903 0 0 -218.502 PRESSURE: 749600 -11972.2 52.482 88.6696 52.482 -11845.3 222.228 124.424 225.302 -13220.5 GPRESSURE: 749600 287.058 100.826 190.768 83.2262 496.209 140.625 -3.87214 -20.8748 -1268.29 PRESSAVG: 749600 659.258 20.2492 103.832 20.2492 641.84 5.49292 136.352 8.59084 -1271 GPRESSAVG: 749600 663.383 17.0878 109.823 6.38206 643.567 1.96468 118.904 19.3702 -1272.98 ENERGY: 749600 6350.3821 12292.7530 5030.3795 249.6436 -113285.0268 1197.4456 6.2310 0.0000 35264.8515 -52893.3407 308.9687 -88158.1921 -52710.3451 309.8457 -12345.9811 -161.6755 456264.6128 10.0314 11.3226 SMD 749700 -13.7001 -11.0299 -1.7682 0 0 -121.866 PRESSURE: 749700 -11102.7 95.4754 174.355 95.4754 -11023.9 267.226 205.653 253.464 -13111.6 GPRESSURE: 749700 1061.78 -121.822 204.888 246.948 1153.49 90.4782 246.168 -12.9314 -894.725 PRESSAVG: 749700 604.65 9.87311 178.676 9.87311 801.926 63.4154 215.05 58.0354 -1355.03 GPRESSAVG: 749700 608.71 9.42971 164.407 16.0616 791.019 71.728 223.584 51.5325 -1357.47 ENERGY: 749700 6382.6863 12261.3133 5068.7150 254.3061 -113377.3409 1317.2585 5.5852 0.0000 35181.1754 -52906.3012 308.2356 -88087.4766 -52723.8109 309.5180 -11746.0898 440.1822 455223.6734 17.1832 14.0856 SMD 749800 -13.9146 -10.6586 -2.29992 0 -0 62.5049 PRESSURE: 749800 -11800.6 -223.174 159.267 -223.174 -11344.1 253.656 181.588 239.386 -13415.4 GPRESSURE: 749800 605.351 -226.445 135.843 -154.878 1079.15 65.1806 149.877 161.846 -1099.01 PRESSAVG: 749800 625.114 -19.601 122.832 -19.601 717.045 -40.4412 147.706 -59.8811 -1338.56 GPRESSAVG: 749800 633.507 -23.636 119.356 -12.0877 732.388 -38.5849 147.791 -49.5263 -1338.68 ENERGY: 749800 6308.3298 12466.6310 5028.2793 259.6318 -113246.0247 1119.2313 3.7320 0.0000 35085.5388 -52974.6506 307.3977 -88060.1895 -52787.4041 308.3445 -12186.6700 195.1632 455759.2981 1.1993 9.0723 SMD 749900 -14.1458 -10.4702 -2.56008 0 -0 152.535 PRESSURE: 749900 -11644.5 4.07026 212.247 4.07027 -11653.1 264.79 233.483 255.266 -13824.2 GPRESSURE: 749900 658.515 -49.7599 21.8794 -9.825 403.598 339.471 132.794 281.878 -1433.07 PRESSAVG: 749900 686.339 -51.609 95.8447 -51.609 745.225 118.015 116.62 104.942 -1454.53 GPRESSAVG: 749900 672.023 -50.7931 100.352 -52.6269 746.74 110.138 118.977 100.224 -1454.13 ENERGY: 749900 6397.1846 12279.9337 5026.2081 244.3150 -113170.3843 1190.1525 3.7794 0.0000 35141.9412 -52886.8698 307.8918 -88028.8110 -52711.3919 308.7951 -12373.9053 -123.6534 455757.4406 -7.6553 -11.7886 SMDTITLE: TS CURRENT_POSITION FORCE SMD 750000 -14.0852 -10.5708 -2.4018 0 -0 97.2022 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 750000 -11736.5 -308.744 10.3135 -308.744 -12089.1 15.1514 29.6864 3.56754 -14082.5 GPRESSURE: 750000 829.271 -193.954 -35.1543 -104.653 402.306 46.1832 71.9847 -16.6086 -1624.8 PRESSAVG: 750000 560.585 -91.6515 78.3236 -91.6515 738.585 66.8455 97.9734 59.4387 -1351.94 GPRESSAVG: 750000 558.01 -89.1596 85.5591 -89.9475 733.939 75.7722 89.3022 55.6372 -1355.9 TIMING: 750000 CPU: 17116.8, 0.0229809/step Wall: 17116.8, 0.0229809/step, 33.5138 hours remaining, 176.097656 MB of memory 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 6394.0969 12320.6810 5052.9629 242.0102 -113145.9269 1176.1242 3.2252 0.0000 35086.3607 -52870.4659 307.4049 -87956.8266 -52684.0645 309.3027 -12636.0526 -131.0748 455465.4110 -17.5904 -21.3158 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 -13.7182 -10.9714 -1.9411 0 0 -63.1912 PRESSURE: 750100 -11683 -79.3032 40.6017 -79.3032 -11989.3 117.294 54.4466 117.637 -13539.5 GPRESSURE: 750100 726.309 -6.50905 13.2442 -72.1899 712.506 187.717 90.5106 92.3208 -1406.27 PRESSAVG: 750100 660.539 -62.7514 55.6063 -62.7514 714.402 78.4464 74.304 71.1985 -1326.58 GPRESSAVG: 750100 661.725 -54.5041 50.7345 -63.2887 710.191 72.7859 89.9973 77.9036 -1317.61 ENERGY: 750100 6509.3570 12232.9784 5065.8098 249.9563 -113013.6569 1074.9126 3.0112 0.0000 35145.1172 -52732.5144 307.9197 -87877.6316 -52556.0923 308.5294 -12403.9411 10.8490 455143.6267 16.1219 18.1006 SMD 750200 -13.6033 -11.4888 -1.82876 0 0 -102.564 PRESSURE: 750200 -11171.6 -60.6143 173.529 -60.6143 -11873.3 108.272 192.486 101.312 -13873.9 GPRESSURE: 750200 491.508 -10.5017 -33.3092 -0.0236005 436.863 230.872 44.1352 -28.0392 -1745.69 PRESSAVG: 750200 654.199 -55.3176 72.9988 -55.3176 761.009 58.8917 90.7088 54.35 -1406.11 GPRESSAVG: 750200 641.707 -60.1187 71.9419 -66.5548 761.879 55.9464 77.8025 49.82 -1413.33 ENERGY: 750200 6473.4472 12227.1588 5062.3804 254.9493 -113012.8961 1075.3350 5.4544 0.0000 35215.4413 -52698.7297 308.5358 -87914.1710 -52524.3141 309.3039 -12306.2833 -272.4389 455472.6458 3.0344 -3.2496 SMD 750300 -13.5482 -11.8191 -1.92806 0 0 -68.4159 PRESSURE: 750300 -11766.9 -308.113 449.259 -308.113 -11187.5 30.8605 461.427 19.1178 -13756.4 GPRESSURE: 750300 255.721 -127.534 274.459 -90.5551 896.998 111.908 327.129 -46.7085 -1510.25 PRESSAVG: 750300 681.685 -106.604 161.656 -106.604 574.854 130.619 175.674 120.193 -1273.98 GPRESSAVG: 750300 680.392 -109.701 158.677 -93.7919 577.099 130.414 190.637 125.177 -1277.18 ENERGY: 750300 6508.6704 12370.2438 5049.2464 243.7309 -113171.1849 1134.1592 3.9367 0.0000 35179.9313 -52681.2662 308.2247 -87861.1975 -52489.7818 309.4358 -12236.9581 -119.1779 455731.1215 -5.8133 -6.5626 SMD 750400 -13.774 -11.341 -1.70242 0 0 -147.15 PRESSURE: 750400 -11027.8 -38.0857 42.4231 -38.0857 -11879.4 41.1983 54.5393 21.706 -13663.6 GPRESSURE: 750400 605.114 48.7407 -99.0695 133.96 296.56 50.5043 100.789 -87.523 -1462.94 PRESSAVG: 750400 645.362 -76.8365 20.0318 -76.8365 733.97 58.4345 31.5778 43.5046 -1387.51 GPRESSAVG: 750400 661.319 -68.4178 23.6191 -76.2917 727.485 68.4347 24.1103 38.6932 -1382.39 ENERGY: 750400 6418.6543 12224.5148 5101.9046 235.2215 -113293.6879 1223.2969 3.4685 0.0000 35444.0144 -52642.6128 310.5384 -88086.6272 -52453.2060 310.2898 -12190.2773 -187.0877 456706.4248 -2.7270 2.1375 SMD 750500 -13.6281 -10.7349 -2.26137 0 -0 46.6784 PRESSURE: 750500 -9824.88 -54.9488 -80.896 -54.9488 -10824.8 -0.633427 -60.8087 -20.1582 -12951.5 GPRESSURE: 750500 1463.42 3.21221 23.1679 28.0255 1171.27 96.7961 -13.0163 115.964 -829.666 PRESSAVG: 750500 734.43 -22.7359 57.8557 -22.7359 655.974 -47.1056 77.4524 -69.2039 -1405.23 GPRESSAVG: 750500 731.128 -27.132 51.1379 -13.1205 668.204 -39.5834 86.3217 -77.4711 -1411.38 ENERGY: 750500 6271.2920 12300.7051 5041.8908 239.9523 -113024.8196 1304.7782 4.2729 0.0000 35207.2563 -52654.6720 308.4641 -87861.9283 -52472.9166 309.9038 -11200.3840 601.6744 455560.1457 -4.9429 -4.0158 SMD 750600 -13.6606 -10.0513 -2.50298 0 -0 130.264 PRESSURE: 750600 -11526.4 -244.257 -218.262 -244.257 -12392 -128.283 -201.14 -144.558 -13681.6 GPRESSURE: 750600 498.729 -100.73 -101.208 -67.3151 -81.705 87.8421 -9.5817 4.52701 -1471.48 PRESSAVG: 750600 697.814 -38.5358 76.9456 -38.5358 701.005 63.9693 97.4355 45.1484 -1382.31 GPRESSAVG: 750600 709.734 -50.2067 78.495 -53.8378 701.788 52.4506 91.368 59.5296 -1376.41 ENERGY: 750600 6340.0638 12260.6043 5082.0525 239.8123 -112707.3395 986.9480 4.4002 0.0000 35168.2782 -52625.1802 308.1226 -87793.4584 -52439.1458 309.3778 -12533.3287 -351.4861 455901.1116 5.5044 11.7046 SMD 750700 -13.7281 -9.79233 -2.13165 0 -0 0.922156 PRESSURE: 750700 -11646.3 -121.809 146.791 -121.809 -11410 -47.3898 159.739 -66.6599 -14216.3 GPRESSURE: 750700 907.441 129.628 180.299 99.2122 703.133 -110.653 134.303 -70.6794 -1798.87 PRESSAVG: 750700 757.219 -33.5782 53.0311 -33.5782 712.278 17.7293 68.4728 1.61808 -1532.85 GPRESSAVG: 750700 762.496 -31.5635 70.3789 -21.0508 710.174 13.6836 61.361 4.1784 -1527.22 ENERGY: 750700 6386.9139 12294.5054 5060.1366 264.1163 -113271.0064 1144.9640 2.9354 0.0000 35484.2256 -52633.2094 310.8907 -88117.4349 -52444.2357 310.4868 -12424.2043 -62.7668 454839.9138 -21.1186 -18.1846 SMD 750800 -14.1104 -9.7094 -2.21758 0 -0 30.4241 PRESSURE: 750800 -11507.6 -364.804 -36.1982 -364.804 -11345.7 149.009 -21.633 118.878 -13964.9 GPRESSURE: 750800 732.548 -167.088 -57.0193 -205.58 542.586 115.105 -35.1713 -129.928 -1747.03 PRESSAVG: 750800 717.016 -19.1612 89.2377 -19.1612 780.736 53.0462 100.963 25.371 -1431.35 GPRESSAVG: 750800 701.83 0.766322 79.0358 -38.6626 777.999 53.4364 100.338 7.38314 -1439.08 ENERGY: 750800 6393.2190 12310.3902 4983.9405 260.4331 -113020.6481 1191.7619 3.0534 0.0000 35364.8760 -52512.9741 309.8450 -87877.8501 -52323.0430 310.6458 -12272.7591 -157.2973 455255.8249 22.1346 13.5838 SMD 750900 -14.7245 -9.26635 -2.26992 0 -0 48.2588 PRESSURE: 750900 -11419.4 -28.7118 472.496 -28.7118 -11115.5 75.6636 482.381 52.9454 -13365.2 GPRESSURE: 750900 962.862 -90.6614 200.441 -59.0251 966.007 91.6339 79.4405 -41.0578 -925.375 PRESSAVG: 750900 687.256 -107.617 62.2575 -107.617 630.094 -36.5312 79.0888 -60.9906 -1376.59 GPRESSAVG: 750900 689.929 -120.766 54.6813 -103.116 627.968 -39.4401 75.2974 -60.2108 -1375.35 ENERGY: 750900 6395.7328 12350.4439 5018.1267 256.0052 -113420.6980 1426.7585 1.9120 0.0000 35440.4140 -52531.3048 310.5069 -87971.7188 -52347.3702 310.9775 -11966.6912 334.4979 453886.7042 -19.7465 -19.1514 SMD 751000 -15.5459 -9.40924 -2.92172 0 -0 274.344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 751000 -11888.9 -50.672 339.857 -50.672 -11496.1 259.274 347.21 240.394 -13782 GPRESSURE: 751000 331.115 -221.093 155.822 -138.999 551.018 179.656 17.7463 121.935 -1750.8 PRESSAVG: 751000 615.912 -55.679 78.4274 -55.679 734.414 -3.63918 84.7175 -24.2898 -1293.65 GPRESSAVG: 751000 606.74 -58.0718 87.2817 -54.4151 743.083 -6.41172 75.8349 -14.2075 -1295.31 TIMING: 751000 CPU: 17139.6, 0.0228216/step Wall: 17139.6, 0.0228216/step, 33.2752 hours remaining, 176.097656 MB of memory 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 6316.6126 12392.0161 4947.6057 238.6700 -113004.1849 1069.3607 2.5463 0.0000 35341.9815 -52695.3920 309.6445 -88037.3735 -52509.1493 310.2767 -12389.0028 -289.5541 456269.8483 18.8934 18.1725 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 -16.2105 -9.40891 -2.91125 0 -0 270.359 PRESSURE: 751100 -11726.6 -259.694 31.011 -259.694 -11301.6 309.851 34.8772 292.529 -13839.2 GPRESSURE: 751100 600.005 80.5946 29.249 38.15 900.623 175.27 -37.3648 30.1568 -1500.65 PRESSAVG: 751100 633.094 -87.5223 97.3188 -87.5223 737.177 80.1757 102.327 63.1654 -1344.89 GPRESSAVG: 751100 642.785 -95.4719 97.9903 -75.7666 733.916 87.5237 118.875 52.4939 -1342.17 ENERGY: 751100 6448.5594 12220.3422 5045.4431 275.8826 -113103.1100 1160.0246 2.2135 0.0000 35249.3120 -52701.3328 308.8325 -87950.6448 -52525.0229 309.4624 -12289.1560 -0.0072 455217.4063 8.4604 11.5102 SMD 751200 -16.0784 -9.46305 -2.35679 0 -0 77.3973 PRESSURE: 751200 -12147.5 -266.775 194.449 -266.775 -11548.2 511.094 200.534 485.354 -13933.1 GPRESSURE: 751200 294.332 -308.807 64.6359 -4.64346 757.547 158.974 -103.391 393.77 -1837.99 PRESSAVG: 751200 639.979 -175.494 93.7692 -175.494 752.392 78.9525 96.9272 55.0932 -1290.54 GPRESSAVG: 751200 642.657 -172.025 99.096 -183.272 752.085 75.9732 104.752 68.9566 -1296.61 ENERGY: 751200 6449.7704 12300.6659 5058.3463 273.6261 -113169.1960 1046.8214 2.1275 0.0000 35277.6637 -52760.1747 309.0809 -88037.8384 -52573.2597 310.2695 -12542.9598 -262.0356 454798.5738 33.9427 32.7118 SMD 751300 -15.4207 -9.72087 -2.3682 0 -0 81.0115 PRESSURE: 751300 -11006.4 -330.313 265.233 -330.313 -11306.1 369.013 268.966 346.529 -13417 GPRESSURE: 751300 948.241 -203 -26.9602 -42.8727 1112.36 200.218 45.9753 164.912 -1201.8 PRESSAVG: 751300 635.31 -162.86 158.302 -162.86 788.419 210.282 161.986 186.394 -1389.17 GPRESSAVG: 751300 630.686 -145.653 154.352 -163.881 785.097 222.663 140.658 182.468 -1384.89 ENERGY: 751300 6307.9265 12302.4024 5026.8935 236.3175 -113254.3026 1258.5345 1.6057 0.0000 35311.3865 -52809.2360 309.3764 -88120.6225 -52630.0243 310.0966 -11909.8373 286.2696 456210.3846 11.5196 10.2981 SMD 751400 -14.9948 -9.60812 -2.00025 0 0 -47.1594 PRESSURE: 751400 -11120.9 -444.548 55.2768 -444.548 -11783.3 -17.0774 57.5022 -42.2206 -13044.2 GPRESSURE: 751400 829.885 -232.584 145.433 -253.199 672.473 -91.3476 155.416 2.41772 -1131.05 PRESSAVG: 751400 501.783 -183.37 99.9885 -183.37 822.162 128.012 102.397 106.767 -1292.67 GPRESSAVG: 751400 497.302 -190.424 94.5123 -187.64 821.323 120.141 115.071 103.524 -1293.37 ENERGY: 751400 6474.2629 12168.5582 5017.5293 238.7600 -113356.3373 1296.3171 2.5037 0.0000 35333.0560 -52825.3501 309.5663 -88158.4061 -52639.9281 309.2084 -11982.8171 123.7679 455392.2109 10.4242 8.4193 SMD 751500 -14.6257 -9.5822 -2.61214 0 -0 165.061 PRESSURE: 751500 -11255.2 -231.435 160.6 -231.435 -11987.2 12.5983 168.062 -14.2064 -13412.3 GPRESSURE: 751500 327.858 -64.9899 266.442 -243.859 185.673 -4.3084 171.816 79.884 -1459.15 PRESSAVG: 751500 646.352 -185.402 122.116 -185.402 660.979 155.107 128.558 128.709 -1366.98 GPRESSAVG: 751500 649.819 -191.383 132.333 -171.112 659.101 161.293 119.289 129.837 -1357.82 ENERGY: 751500 6312.5610 12318.4448 5022.2063 246.8351 -112953.7133 950.7475 2.8305 0.0000 35251.6287 -52848.4593 308.8528 -88100.0880 -52662.2269 309.5406 -12218.2232 -315.2060 456740.8682 -19.8832 -16.3016 SMD 751600 -14.839 -9.39098 -2.56719 0 -0 149.099 PRESSURE: 751600 -11235.3 150.356 29.8046 150.356 -11198.7 240.549 44.4841 205.048 -13482.5 GPRESSURE: 751600 703.281 -106.909 145.487 -7.38579 754.828 255.886 192.439 176.295 -1317.2 PRESSAVG: 751600 503.551 -94.7042 150.633 -94.7042 843.986 33.6174 160.22 0.912537 -1343.24 GPRESSAVG: 751600 509.247 -97.4385 146.201 -112.369 835.88 18.5523 165.191 9.99106 -1344.83 ENERGY: 751600 6340.8999 12206.4158 5024.8255 249.8073 -112917.7187 1032.5247 5.0963 0.0000 35184.6273 -52873.5219 308.2658 -88058.1492 -52697.3735 309.0262 -11972.1771 46.9711 455599.0665 1.4324 0.0979 SMD 751700 -15.2821 -9.38259 -3.26248 0 -0 390.293 PRESSURE: 751700 -11782.7 -363.791 226.735 -363.791 -11210.5 221.717 235.203 198.231 -13739.7 GPRESSURE: 751700 394.239 -170.825 186.659 -246.456 833.049 228.342 149.69 157.644 -1507 PRESSAVG: 751700 551.283 -149.086 129.474 -149.086 681.048 36.0486 143.052 6.13758 -1259.22 GPRESSAVG: 751700 558.254 -141.624 121.428 -140.947 686.153 36.7829 146.28 2.63939 -1265 ENERGY: 751700 6324.8260 12198.7417 5004.4341 247.8188 -112715.1656 941.4021 3.7398 0.0000 35113.0865 -52881.1167 307.6390 -87994.2032 -52694.5457 308.0539 -12244.3019 -93.2362 456822.9925 -8.9621 -6.8661 SMD 751800 -15.6265 -9.11139 -2.15071 0 -0 3.72094 PRESSURE: 751800 -11588 -467.236 23.4047 -467.236 -11618.8 61.9604 36.8463 51.1524 -13773.6 GPRESSURE: 751800 571.911 -282.856 79.9901 -271.821 361.354 16.8373 56.9979 185.356 -1603.71 PRESSAVG: 751800 540.097 -196.668 94.415 -196.668 777.884 146.52 107.911 131.217 -1345.59 GPRESSAVG: 751800 532.729 -201.014 104.823 -196.553 789.515 154.844 103.012 126.418 -1349.75 ENERGY: 751800 6377.0387 12246.6504 5029.8484 246.9896 -112983.3606 979.1011 1.7227 0.0000 35167.9288 -52934.0809 308.1195 -88102.0097 -52756.8660 307.8833 -12326.8028 -223.4833 455954.8376 -9.2034 -9.1687 SMD 751900 -16.2274 -8.57808 -1.92982 0 0 -73.3636 PRESSURE: 751900 -11341.6 -134.547 -150.485 -134.547 -11542.6 40.9028 -147.221 34.5588 -13456.6 GPRESSURE: 751900 922.752 -56.7842 -106.994 175.989 491.032 69.126 19.0426 63.1265 -1281.38 PRESSAVG: 751900 608.771 -134.554 59.2475 -134.554 735.072 41.6363 66.822 32.1937 -1422.27 GPRESSAVG: 751900 606.336 -112.91 54.4615 -137.516 730.288 42.7118 67.9355 30.9171 -1416.23 ENERGY: 751900 6398.7502 12208.0769 5105.7488 260.5970 -113363.9965 1426.1087 1.9167 0.0000 35068.5456 -52894.2527 307.2488 -87962.7983 -52709.7259 309.4008 -12113.5960 44.1342 455715.8923 -26.1420 -26.5345 SMD 752000 -15.6147 -8.6892 -1.69201 0 0 -156.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 752000 -11556.1 110.284 212.88 110.284 -11577.3 64.6823 219.322 52.0453 -14033.9 GPRESSURE: 752000 800.719 -72.9293 149.011 13.4952 651.396 68.3367 167.658 33.4392 -1426.05 PRESSAVG: 752000 711.778 -73.0145 112.199 -73.0145 693.105 14.8115 116.843 5.51304 -1384.49 GPRESSAVG: 752000 709.809 -96.7751 115.472 -76.2134 696.302 9.73981 116.101 11.4283 -1384.84 TIMING: 752000 CPU: 17162.5, 0.0228924/step Wall: 17162.5, 0.0228924/step, 33.3721 hours remaining, 176.097656 MB of memory 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 6296.3191 12211.2523 4976.9395 232.3774 -112848.7966 991.8109 1.5473 0.0000 35202.1775 -52936.3726 308.4196 -88138.5501 -52746.8384 308.6569 -12389.1101 8.6896 456845.6161 6.7975 7.0907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 752000 SMD 752100 -15.7518 -8.86858 -2.1124 0 0 -10.6317 PRESSURE: 752100 -11679 79.6559 121.861 79.6559 -11573.4 265.11 130.001 243.562 -13552.5 GPRESSURE: 752100 581.641 36.8038 -60.7185 30.7186 682.525 64.0941 30.1853 -18.4523 -1265.61 PRESSAVG: 752100 663.709 -57.4236 26.2629 -57.4236 663.764 73.5562 32.3372 55.6798 -1281.9 GPRESSAVG: 752100 666.603 -52.7152 13.7505 -50.6839 657.491 75.043 40.4991 53.3073 -1282.06 ENERGY: 752100 6397.1708 12110.5116 4940.5863 245.0900 -112975.1877 1028.9213 3.5628 0.0000 35317.0367 -52932.3083 309.4259 -88249.3450 -52750.1138 308.7754 -12268.3130 -0.4825 456741.8263 15.1899 14.0112 SMD 752200 -15.5662 -9.05243 -2.38471 0 -0 83.6222 PRESSURE: 752200 -11629.6 231.065 43.8616 231.065 -11125.7 -76.5334 56.7572 -95.8276 -13670.3 GPRESSURE: 752200 468.62 194.835 122.002 67.8933 729.353 -45.2081 122.157 -254.719 -1449.03 PRESSAVG: 752200 641.15 62.339 14.1072 62.339 681.012 77.4162 25.7022 55.986 -1317.78 GPRESSAVG: 752200 634.095 67.5356 13.7694 50.5466 682.391 86.1894 34.0294 53.904 -1328.05 ENERGY: 752200 6317.9127 12252.0039 5009.3961 252.2208 -113243.2533 1340.5392 4.7936 0.0000 35165.7190 -52900.6680 308.1002 -88066.3869 -52714.2607 309.1694 -12141.9053 -83.6841 456225.9709 1.4596 -3.8536 LDB: ============= START OF LOAD BALANCING ============== 17175.7 LDB: ============== END OF LOAD BALANCING =============== 17175.7 SMD 752300 -15.754 -9.12803 -2.54101 0 -0 137.572 PRESSURE: 752300 -11628.3 273.197 -270.407 273.197 -11319.4 -104.822 -259.741 -118.827 -13577.6 GPRESSURE: 752300 485.068 2.58596 -151.774 175.69 720.61 -69.4545 -263.119 96.9881 -1332.26 PRESSAVG: 752300 579.831 44.8199 21.4446 44.8199 691.029 77.6408 33.784 60.6376 -1313.22 GPRESSAVG: 752300 584.578 31.3865 33.2324 55.6655 690.499 77.3559 17.2522 62.6063 -1307.09 ENERGY: 752300 6357.4718 12150.4814 5056.1008 243.3828 -113012.8609 1129.9767 4.4962 0.0000 35235.9446 -52835.0067 308.7154 -88070.9513 -52648.4207 309.0677 -12175.0838 -42.1946 456522.4119 -14.1214 -10.6717 LDB: ============= START OF LOAD BALANCING ============== 17178 LDB: TIME 17178 LOAD: AVG 1.57042 MAX 1.62024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29133 LDB: TIME 17178 LOAD: AVG 1.57042 MAX 1.62024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29133 LDB: ============== END OF LOAD BALANCING =============== 17178 SMD 752400 -15.8135 -9.20665 -2.21346 0 -0 23.4343 PRESSURE: 752400 -11362.6 196.319 153.15 196.319 -11360.7 -462.421 169.871 -475.295 -13518.1 GPRESSURE: 752400 740.065 95.9579 -35.4746 69.8732 851.812 -334.682 65.8823 -418.548 -1334.69 PRESSAVG: 752400 619.555 98.122 17.2494 98.122 553.036 -148.237 28.715 -163.049 -1135.58 GPRESSAVG: 752400 620.715 109.636 12.6218 99.0091 552.802 -155.006 30.8209 -160.596 -1131.83 ENERGY: 752400 6358.5134 12234.7285 5057.3386 242.0051 -113285.4183 1245.4042 4.5972 0.0000 35322.9603 -52819.8709 309.4778 -88142.8313 -52639.7663 308.5279 -12080.4766 85.7298 456414.6203 12.3384 13.8940 SMD 752500 -15.6614 -8.59734 -1.95764 0 0 -65.7828 PRESSURE: 752500 -11757.1 560.065 -131.651 560.065 -12051.4 -251.154 -113.087 -260.566 -13684.7 GPRESSURE: 752500 477.596 241.442 -28.9318 374.172 383.013 -290.814 -114.867 -260.119 -1417.58 PRESSAVG: 752500 642.43 33.1432 15.1713 33.1432 653.819 10.5441 32.0769 -1.46525 -1212.54 GPRESSAVG: 752500 641.06 28.0373 19.88 26.734 652.437 22.2999 31.0284 -14.8626 -1219.06 ENERGY: 752500 6457.0528 12265.0261 5045.9278 261.3088 -113491.1267 1260.0156 4.8962 0.0000 35278.2779 -52918.6215 309.0863 -88196.8994 -52727.6189 309.0822 -12497.7228 -185.6572 456319.3510 27.9026 24.8131 SMD 752600 -15.7661 -8.39344 -1.43106 0 0 -249.06 PRESSURE: 752600 -11400.3 -156.128 -135.611 -156.128 -11554.3 52.047 -112.654 47.3995 -12936.3 GPRESSURE: 752600 863.568 -184.081 89.0106 -216.383 831.918 -108.687 -106.79 -75.763 -841.071 PRESSAVG: 752600 660.407 41.8115 -53.6051 41.8115 560.087 9.16122 -31.0442 5.69193 -1179.81 GPRESSAVG: 752600 668.609 39.6961 -53.0894 35.608 562.121 -7.23985 -21.7044 19.5459 -1175.15 ENERGY: 752600 6397.3530 12159.8297 5071.5344 239.2158 -113530.1602 1438.4809 3.6598 0.0000 35276.8029 -52943.2836 309.0734 -88220.0865 -52766.7053 309.5435 -11963.6204 284.8049 455509.9501 13.5613 18.5271 SMD 752700 -16.0442 -8.56076 -1.41516 0 0 -254.931 PRESSURE: 752700 -11677 79.6784 -244.43 79.6784 -11949.2 393.757 -219.09 396.778 -13112.6 GPRESSURE: 752700 569.011 121.118 -65.0496 -5.17252 358.417 175.559 -30.1197 135.762 -1019.45 PRESSAVG: 752700 674.318 -58.7041 -68.6288 -58.7041 594.779 -43.1841 -42.4467 -42.368 -1241.86 GPRESSAVG: 752700 674.96 -58.3128 -59.0561 -43.9124 586.668 -44.7909 -49.6866 -45.9896 -1237.01 ENERGY: 752700 6334.3316 12210.4751 5010.9450 260.2322 -113367.6676 1227.1938 3.4991 0.0000 35322.8869 -52998.1039 309.4772 -88320.9908 -52811.6703 309.2137 -12246.2596 -30.6732 455388.2218 9.0794 8.2047 SMD 752800 -15.0711 -8.72199 -1.9183 0 0 -80.4899 PRESSURE: 752800 -11012.6 111.215 283.895 111.215 -11748 -56.1661 304.351 -57.9292 -13104.9 GPRESSURE: 752800 1152.81 66.3813 189.688 -22.5431 807.646 -110.047 108.188 37.1498 -1010.3 PRESSAVG: 752800 713.867 -1.13284 9.57007 -1.13284 505.846 41.7579 32.5586 39.5217 -1256.64 GPRESSAVG: 752800 703.959 6.37562 0.0233992 -10.2655 509.949 40.8912 23.2786 40.6674 -1257.95 ENERGY: 752800 6284.9129 12367.0238 5021.0781 275.4627 -113230.8481 1256.5592 2.6587 0.0000 35080.0671 -52943.0856 307.3497 -88023.1527 -52760.6358 308.7274 -11955.1918 316.7168 456337.7315 -12.3082 -14.6800 SMD 752900 -14.7515 -9.08325 -2.38802 0 -0 82.3382 PRESSURE: 752900 -11733.8 -22.3334 -63.3425 -22.3334 -11538.4 142.298 -52.6063 129.589 -13536.4 GPRESSURE: 752900 298.453 35.5003 -11.0352 47.3416 519.611 156.089 -0.135124 152.509 -1459.81 PRESSAVG: 752900 694.055 41.8117 49.6491 41.8117 608.773 -89.4588 63.4235 -95.1973 -1251.75 GPRESSAVG: 752900 697.155 31.181 51.9608 49.3267 607.088 -69.3222 69.375 -104.049 -1258.77 ENERGY: 752900 6381.0155 12230.8265 5027.2508 255.3592 -113311.1583 1154.4467 2.1987 0.0000 35339.0072 -52921.0537 309.6184 -88260.0609 -52741.9741 308.7035 -12269.5347 -213.9169 455846.5399 17.0258 15.1570 SMD 753000 -15.4382 -9.20632 -2.38484 0 -0 80.8885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 753000 -10841.1 -73.3529 43.0131 -73.3529 -11336.5 0.885372 46.6165 -7.76052 -13605.5 GPRESSURE: 753000 686.531 -23.791 148.251 32.9717 900.818 -222.636 -3.16359 -172.117 -1412.17 PRESSAVG: 753000 695.213 -63.3787 -32.7151 -63.3787 632.549 -130.368 -25.6763 -140.086 -1318.67 GPRESSAVG: 753000 699.86 -56.0022 -30.9651 -61.3445 639.703 -145.438 -19.3053 -130.523 -1319.35 TIMING: 753000 CPU: 17185.3, 0.0227655/step Wall: 17185.3, 0.0227655/step, 33.1807 hours remaining, 176.097656 MB of memory 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 6199.9158 12170.4023 5076.2519 244.9227 -113340.4328 1280.6975 3.0962 0.0000 35397.5103 -52967.6360 310.1310 -88365.1463 -52788.3313 308.9060 -11927.7268 58.3941 455881.5860 3.0306 6.7393 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 -16.1872 -9.01998 -2.58736 0 -0 150.894 PRESSURE: 753100 -11585.6 75.1063 -119.349 75.1063 -11541.1 -134.944 -111.295 -148.947 -13484.2 GPRESSURE: 753100 574.115 23.1526 -137.202 22.814 891.604 -129.487 -201.389 -74.373 -1131.93 PRESSAVG: 753100 668.528 -48.7601 -21.4681 -48.7601 678.638 -78.8734 -16.4446 -89.9574 -1332.78 GPRESSAVG: 753100 663.97 -42.7302 -29.2241 -58.8001 675.402 -80.8183 -26.4902 -94.764 -1320.62 ENERGY: 753100 6299.8647 12431.7047 5079.3544 252.8641 -113409.2433 1258.7523 2.3427 0.0000 35125.9113 -52958.4491 307.7514 -88084.3604 -52777.4416 309.3235 -12203.6413 111.2631 455008.0257 4.7957 6.2491 SMD 753200 -16.0116 -9.1613 -2.04255 0 0 -38.7168 PRESSURE: 753200 -11102.8 -166.133 -123.304 -166.133 -11340.4 -177.179 -119.725 -191.111 -13377.3 GPRESSURE: 753200 1355.6 -225.286 -246.051 -207.406 1202.22 -178.023 -259.59 -281.494 -1055.56 PRESSAVG: 753200 697.24 -1.94245 -44.9068 -1.94245 713.635 -39.6509 -40.4083 -54.7074 -1389.59 GPRESSAVG: 753200 702.04 -10.7619 -36.7426 -0.558916 715.381 -41.7139 -38.2449 -49.702 -1401.86 ENERGY: 753200 6351.9737 12296.6887 5097.4515 248.4544 -113243.2416 1215.1034 2.2215 0.0000 35067.9727 -52963.3758 307.2438 -88031.3485 -52787.1830 308.3748 -11940.2091 500.7514 455113.7791 7.0939 5.1877 SMD 753300 -15.9277 -8.74909 -1.94511 0 0 -72.9153 PRESSURE: 753300 -11151.2 -75.949 1.98375 -75.949 -11310.4 70.1636 5.16202 61.6882 -13466.5 GPRESSURE: 753300 894.864 40.0152 -269.96 140.508 1069.2 46.0575 -70.4274 30.1387 -1324.66 PRESSAVG: 753300 574.819 -70.3847 -11.0997 -70.3847 650.012 -36.9223 -6.42876 -46.829 -1284.24 GPRESSAVG: 753300 568.268 -62.8627 -6.20124 -66.3964 654.055 -40.5546 -5.46868 -54.452 -1279.37 ENERGY: 753300 6340.9729 12211.2225 5068.3096 249.2300 -113128.5490 1113.7317 2.0350 0.0000 35091.8303 -53051.2171 307.4528 -88143.0473 -52871.7737 308.8512 -11976.0304 213.1376 454416.5096 -19.8017 -19.0156 SMD 753400 -15.9562 -8.73826 -1.87387 0 0 -98.0104 PRESSURE: 753400 -11449.5 -402.179 93.5403 -402.179 -11680.9 -161.058 99.8257 -161.141 -13267.7 GPRESSURE: 753400 542.572 -166.104 171.687 -184.003 725.745 -66.9454 67.9316 -17.204 -873.226 PRESSAVG: 753400 561.246 -54.121 -116.196 -54.121 648.065 -69.3609 -109.343 -73.8378 -1214.57 GPRESSAVG: 753400 563.46 -56.3768 -121.86 -47.6408 642.092 -60.8112 -97.9353 -66.4949 -1218.3 ENERGY: 753400 6319.7905 12163.4589 5058.3519 250.6334 -113218.1874 1047.6559 2.8581 0.0000 35407.5105 -52967.9283 310.2186 -88375.4388 -52783.6130 309.4205 -12132.7188 131.6969 454871.2973 -1.7544 -4.2480 SMD 753500 -16.0005 -8.77917 -1.93166 0 0 -78.2803 PRESSURE: 753500 -11492.4 5.12653 244.358 5.12653 -11465.3 -230.011 250.648 -226.353 -13635.1 GPRESSURE: 753500 423.518 137.806 190.447 -13.513 793.653 -214.791 106.781 -185.037 -1404.09 PRESSAVG: 753500 672.61 -98.8824 48.653 -98.8824 597.666 -220.151 54.1592 -219.552 -1367.13 GPRESSAVG: 753500 666.754 -102.585 38.9823 -101.129 603.818 -221.918 41.0377 -223.248 -1364.88 ENERGY: 753500 6423.7543 12325.7697 5055.8805 226.7245 -113001.5571 939.8055 1.3639 0.0000 35157.2741 -52870.9846 308.0262 -88028.2587 -52686.7039 309.4866 -12197.5832 -62.3081 455774.2626 -32.2849 -31.4348 SMD 753600 -15.753 -8.63995 -1.97594 0 0 -63.2474 PRESSURE: 753600 -11477.3 -14.882 -82.6924 -14.882 -11186.9 -425.604 -71.521 -427.01 -13549.8 GPRESSURE: 753600 470.211 -61.781 62.9432 -250.692 739.526 -364.401 126.023 -383.224 -1489.7 PRESSAVG: 753600 603.328 -165.612 -57.5096 -165.612 737.629 -130.473 -47.1431 -126.409 -1257.74 GPRESSAVG: 753600 605.841 -156.221 -52.5806 -175.374 733.697 -132.834 -35.8144 -124.53 -1263.85 ENERGY: 753600 6415.1823 12268.8122 5068.5368 225.0866 -112972.5591 944.8104 1.5322 0.0000 35234.2239 -52814.3745 308.7004 -88048.5984 -52633.6674 309.6119 -12071.3158 -93.3197 456360.9872 27.7401 25.2308 SMD 753700 -15.9109 -8.66185 -2.12199 0 0 -12.8587 PRESSURE: 753700 -11427.1 -109.891 164.133 -109.891 -11626.9 -186.294 185.053 -200.147 -13193 GPRESSURE: 753700 716.971 -145.742 231.966 -151.222 655.83 -125.035 67.2122 -135.542 -1145.62 PRESSAVG: 753700 566.771 -153.839 -64.8851 -153.839 631.348 -109.292 -47.4763 -121.744 -1263.45 GPRESSAVG: 753700 569.536 -167.41 -57.1301 -146.61 632.452 -105.968 -42.3868 -120.347 -1262.31 ENERGY: 753700 6377.9452 12369.8040 5035.5635 271.9333 -113222.2648 1165.9949 3.5879 0.0000 35178.4948 -52818.9411 308.2121 -87997.4359 -52632.6493 309.6292 -12082.3100 75.7272 455219.9030 -21.7756 -20.1067 SMD 753800 -15.5936 -8.70938 -2.22994 0 -0 24.2983 PRESSURE: 753800 -11554.4 -327.139 129.76 -327.139 -12290.8 76.317 143.038 61.5131 -13450 GPRESSURE: 753800 597.251 -179.372 18.4055 -125.861 407.209 -30.2408 -32.6858 26.2403 -1257.21 PRESSAVG: 753800 536.219 -167.242 -1.27844 -167.242 645.099 -245.891 17.9461 -262.224 -1230.25 GPRESSAVG: 753800 536.755 -152.769 -11.0462 -174.415 643.588 -249.707 5.18228 -262.152 -1226.43 ENERGY: 753800 6432.5891 12208.7905 5082.1666 253.3689 -113104.8235 959.9013 2.9948 0.0000 35305.9486 -52859.0637 309.3288 -88165.0123 -52680.1205 309.5269 -12431.7039 -84.2513 455170.1357 -16.3103 -15.3611 SMD 753900 -15.4172 -8.75818 -2.18463 0 -0 8.21055 PRESSURE: 753900 -11557 -182.56 161.297 -182.56 -12116 108.128 172.822 88.2224 -13402.2 GPRESSURE: 753900 396.766 -118.359 230.86 89.0139 454.202 233.613 115.046 220.939 -1352.93 PRESSAVG: 753900 560.03 -180.653 74.9552 -180.653 672.979 -57.8325 84.9703 -73.1206 -1164.93 GPRESSAVG: 753900 549.708 -182.134 78.9993 -169.803 679.978 -56.3275 93.4506 -77.1187 -1163.67 ENERGY: 753900 6432.4880 12408.6591 5034.9064 247.9985 -113234.2667 942.5378 1.3406 0.0000 35299.8435 -52866.4927 309.2753 -88166.3362 -52688.4624 310.0148 -12358.4017 -167.3200 455155.9517 22.6915 22.0068 SMD 754000 -15.7349 -8.96215 -1.89992 0 0 -91.0444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 754000 -11478.7 -210.127 -16.2916 -210.127 -11643.1 -333.952 0.246113 -346.739 -13276.9 GPRESSURE: 754000 672.587 -312.47 -13.6872 -403.18 554.998 -264.613 -96.7084 -164.513 -1155.09 PRESSAVG: 754000 567.9 -107.543 86.7389 -107.543 609.826 29.3059 99.2609 11.7765 -1299.59 GPRESSAVG: 754000 563.203 -116.864 86.5399 -114.187 604.465 33.3157 92.2593 18.9523 -1290.85 TIMING: 754000 CPU: 17208.2, 0.0228942/step Wall: 17208.2, 0.0228942/step, 33.3619 hours remaining, 176.097656 MB of memory 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 6375.0257 12162.4056 5019.4059 253.0580 -113137.9392 1094.0136 1.8733 0.0000 35333.2168 -52898.9403 309.5677 -88232.1571 -52709.8304 309.7696 -12132.9014 24.1644 455073.9796 -40.6219 -41.0593 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 -15.8116 -9.10534 -1.87487 0 0 -100.096 PRESSURE: 754100 -11465.6 15.4606 -430.075 15.4606 -11820.1 73.0242 -417.373 62.9509 -13210.7 GPRESSURE: 754100 731.618 107.217 -323.446 -110.673 480.562 211.222 -329.408 139.339 -1085.15 PRESSAVG: 754100 549.879 -112.429 86.276 -112.429 688.613 -6.52678 98.7083 -17.8565 -1230.14 GPRESSAVG: 754100 565.205 -109.374 93.8574 -118.067 690.62 -15.0599 100.705 -21.8067 -1236.2 ENERGY: 754100 6299.6586 12318.3139 5036.7786 254.0228 -113212.9808 1151.6861 1.1637 0.0000 35203.5727 -52947.7844 308.4318 -88151.3572 -52764.5816 309.4330 -12165.4630 42.3433 455190.3559 2.7829 6.5401 SMD 754200 -15.3976 -9.40585 -2.27686 0 -0 39.206 PRESSURE: 754200 -11306.6 136.249 -94.9776 136.249 -11208 175.503 -82.9452 165.568 -13102.6 GPRESSURE: 754200 852.494 2.37329 22.4842 41.5821 891.696 143.866 17.8639 74.1964 -832.097 PRESSAVG: 754200 678.319 -51.2948 -49.3963 -51.2948 578.193 -49.5882 -40.1179 -60.6601 -1196.76 GPRESSAVG: 754200 676.073 -55.0155 -49.1703 -43.148 573.752 -44.5294 -39.7596 -63.2696 -1200.91 ENERGY: 754200 6326.5587 12442.9803 4959.7196 238.6837 -113178.9002 1054.0944 2.1946 0.0000 35199.4658 -52955.2031 308.3958 -88154.6689 -52771.2059 309.2853 -11872.4136 304.0309 454553.4253 19.9165 16.3040 SMD 754300 -15.3375 -9.17328 -2.67354 0 -0 176.665 PRESSURE: 754300 -11515.6 -215.967 185.779 -215.967 -11256.4 -131.721 201.145 -141.454 -13565.9 GPRESSURE: 754300 451.664 -250.576 -89.7563 -218.318 815.721 -110.99 78.4702 -67.7828 -1486.1 PRESSAVG: 754300 589.681 -64.5581 26.3498 -64.5581 744.774 -160.026 42.5757 -168.279 -1319.52 GPRESSAVG: 754300 588.829 -62.9115 13.3769 -60.9501 745.644 -149.659 43.6027 -159.806 -1320.11 ENERGY: 754300 6318.3372 12120.8667 5021.8515 266.6510 -112987.4383 1042.0358 3.8262 0.0000 35217.4628 -52996.4071 308.5535 -88213.8699 -52813.2647 307.9444 -12112.6085 -72.9048 454509.1815 4.9782 4.7866 SMD 754400 -15.8993 -9.50652 -2.47689 0 -0 108.003 PRESSURE: 754400 -11448.7 -71.137 379.022 -71.137 -10967.4 -150.316 408.643 -161.416 -14045.3 GPRESSURE: 754400 825.06 53.1918 130.809 -79.1686 1056.9 -65.3052 315.299 -172.475 -1751.75 PRESSAVG: 754400 618.647 -71.1508 -15.5423 -71.1508 789.733 -17.7547 8.10815 -25.9959 -1426.65 GPRESSAVG: 754400 617.115 -62.6808 -14.6026 -70.6237 796.354 -23.2414 4.77462 -29.6739 -1422.74 ENERGY: 754400 6299.6937 12268.3152 4989.0252 241.1690 -113038.4395 990.0766 4.3570 0.0000 35175.7448 -53070.0580 308.1880 -88245.8028 -52881.7380 307.3986 -12153.7930 43.4009 455492.9564 -6.0911 -3.0914 SMD 754500 -15.3543 -9.46415 -2.17207 0 -0 1.76071 PRESSURE: 754500 -11555.2 -297.808 -18.1914 -297.808 -11796.4 -261.115 2.35997 -271.412 -13502.3 GPRESSURE: 754500 1098.5 -171.947 -66.6999 -160.296 550.605 -383.929 -38.7898 -173.288 -1044.12 PRESSAVG: 754500 652 -24.2568 -25.086 -24.2568 733.74 -115.481 -1.74335 -127.024 -1331.44 GPRESSAVG: 754500 650.717 -34.7538 -20.4418 -27.5519 725.155 -124.08 -4.88661 -127.454 -1330.56 ENERGY: 754500 6413.5954 12255.3097 5055.9509 256.1922 -113445.6535 1324.6343 2.3781 0.0000 35121.0978 -53016.4951 307.7092 -88137.5928 -52833.1595 308.4148 -12284.6182 201.6649 454293.7718 18.1004 15.1032 SMD 754600 -15.8993 -9.26372 -2.08758 0 0 -27.9365 PRESSURE: 754600 -11775.2 -48.7593 155.043 -48.7593 -11367.9 70.435 176.409 58.4756 -13708.3 GPRESSURE: 754600 626.587 10.3013 213.948 -123.351 857.991 -94.2004 57.4793 -40.7909 -1246.33 PRESSAVG: 754600 705.082 -10.0802 -58.1028 -10.0802 733.126 -39.4876 -36.8649 -50.5934 -1414.94 GPRESSAVG: 754600 705.404 -2.20935 -55.2854 -4.4784 728.656 -35.4354 -25.0964 -54.5707 -1414.99 ENERGY: 754600 6316.3848 12394.2606 5051.2804 258.2773 -113221.3453 1125.5261 3.0041 0.0000 34981.6978 -53090.9142 306.4879 -88072.6120 -52906.1868 307.7790 -12283.7886 79.4167 455190.2520 7.7575 6.3559 SMD 754700 -16.1562 -9.08355 -1.61643 0 0 -191.961 PRESSURE: 754700 -11233.6 -321.241 -164.153 -321.241 -11477.8 294.929 -148.087 287.539 -13592 GPRESSURE: 754700 800.669 -179.589 44.4388 -302.789 824.97 33.7699 80.0587 220.47 -1259.61 PRESSAVG: 754700 724.025 26.6654 -17.5632 26.6654 583.514 -125.516 1.4737 -135.816 -1329.26 GPRESSAVG: 754700 718.788 24.9495 -16.3237 21.443 593.238 -121.778 -10.8596 -140.901 -1327.99 ENERGY: 754700 6335.8196 12392.4912 4985.0016 246.8552 -113314.4873 1095.4981 2.4814 0.0000 35277.3891 -52978.9511 309.0785 -88256.3402 -52790.7802 308.0945 -12101.1334 122.0081 455894.1633 -7.2409 -5.3209 SMD 754800 -15.781 -8.74298 -1.50842 0 0 -229.831 PRESSURE: 754800 -11394.8 -9.58748 -27.7464 -9.58748 -12131.5 118.154 -7.6014 113.308 -13615.3 GPRESSURE: 754800 534.048 52.2004 149.395 133.894 152.051 -27.3223 29.8216 118.161 -1600.29 PRESSAVG: 754800 768.253 -76.3225 40.174 -76.3225 763.075 60.8857 57.5697 55.0747 -1485.32 GPRESSAVG: 754800 766.167 -82.1049 28.951 -77.2146 763.313 56.0765 60.886 51.3729 -1489.96 ENERGY: 754800 6346.0840 12297.3282 5030.8590 250.9738 -113269.1123 1128.1323 3.6564 0.0000 35243.7444 -52968.3342 308.7838 -88212.0785 -52778.1268 309.4026 -12380.5373 -304.7302 455751.4657 15.3373 13.1736 SMD 754900 -16.0312 -9.2183 -1.85995 0 0 -108.057 PRESSURE: 754900 -11486.4 -31.5958 -461.431 -31.5958 -12055.8 -262.566 -441.729 -271.473 -13475.4 GPRESSURE: 754900 698.019 20.5753 -233.464 97.6162 298.28 -244.828 -177.777 -86.1971 -1376 PRESSAVG: 754900 711.216 -4.31374 -4.27558 -4.31374 607.956 -62.4574 17.1526 -65.5886 -1365.45 GPRESSAVG: 754900 729.293 -0.284977 1.97682 -12.0878 607.096 -60.0757 29.5366 -56.0921 -1371.83 ENERGY: 754900 6364.7932 12190.3150 5035.8548 229.1680 -113248.2766 1171.7984 2.8898 0.0000 35181.5633 -53071.8941 308.2390 -88253.4574 -52886.3331 308.9101 -12339.2105 -126.5652 454615.3208 -15.4244 -11.8150 SMD 755000 -16.0955 -9.55149 -2.47399 0 -0 104.911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 755000 -10966.4 -108.369 -63.8881 -108.369 -11917.7 45.3128 -47.8376 41.3063 -13352.7 GPRESSURE: 755000 805.972 -88.3981 45.8746 -39.2126 531.527 -17.5198 -62.7994 -74.3824 -1410.1 PRESSAVG: 755000 632.555 43.5696 25.1031 43.5696 727.609 3.6147 40.311 -3.68948 -1321.16 GPRESSAVG: 755000 625.651 42.0582 23.4131 48.5853 725.599 13.2941 36.4986 -9.09796 -1320.15 TIMING: 755000 CPU: 17231.1, 0.0228703/step Wall: 17231.1, 0.0228703/step, 33.3208 hours remaining, 176.097656 MB of memory 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 6384.6586 12296.3835 5103.2176 239.0732 -113420.7053 1225.5047 2.6031 0.0000 35146.9033 -53022.3612 307.9353 -88169.2646 -52825.7738 308.6257 -12078.9324 -24.2016 456163.4946 12.9997 10.3656 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 -16.078 -9.6701 -2.61169 0 -0 152.399 PRESSURE: 755100 -11307.6 -125.763 -203.255 -125.763 -11590 -28.1279 -185.739 -25.6424 -13376.1 GPRESSURE: 755100 907.069 -91.3679 -98.6272 220.176 652.053 -159.798 -79.7025 3.34636 -1353.89 PRESSAVG: 755100 590.388 -13.9508 30.0546 -13.9508 766.316 13.2665 47.0444 13.7296 -1417.55 GPRESSAVG: 755100 587.051 -13.0843 28.9215 -20.0097 762.312 4.6035 39.7332 12.4352 -1410.95 ENERGY: 755100 6312.7923 12323.0480 5028.2616 235.9711 -113370.3656 1284.6983 3.2663 0.0000 35125.6429 -53056.6851 307.7490 -88182.3280 -52870.4170 308.1627 -12091.2243 68.4116 456795.4553 -20.2815 -20.5284 SMD 755200 -15.9108 -9.68027 -2.57732 0 -0 140.11 PRESSURE: 755200 -11554.1 -344.177 -63.7022 -344.177 -11335.7 -129.903 -49.1463 -128.722 -12871.5 GPRESSURE: 755200 916.167 -179.076 -41.6045 -267.809 1112.34 -247.927 26.7629 -314.931 -856.05 PRESSAVG: 755200 599.827 -123.163 -3.7378 -123.163 669.51 39.5803 12.0563 42.251 -1286.53 GPRESSAVG: 755200 611.347 -137.604 -1.13545 -94.3172 667.357 48.4895 12.1501 45.2793 -1287.56 ENERGY: 755200 6375.7408 12272.2191 5034.4540 247.9143 -113579.6357 1423.1229 2.4472 0.0000 35161.4427 -53062.2948 308.0627 -88223.7374 -52878.4215 308.3739 -11920.4232 390.8174 455076.5828 -5.7321 -2.9527 SMD 755300 -16.2105 -9.40381 -2.48153 0 -0 106.487 PRESSURE: 755300 -11715.9 6.7646 -113.732 6.7646 -11775.5 214.881 -100.916 216.093 -13828.2 GPRESSURE: 755300 525.337 -148.044 -240.772 -104.555 193.741 -22.8333 -125.633 -14.7505 -1688.47 PRESSAVG: 755300 611.178 18.7297 88.057 18.7297 676.017 28.2112 102.723 32.7984 -1268.92 GPRESSAVG: 755300 600.409 26.8225 90.4378 -6.33561 676.756 6.84148 109.951 29.9786 -1276.09 ENERGY: 755300 6431.2232 12307.3253 5056.6786 248.5209 -113417.3226 1103.0781 2.6657 0.0000 35006.0116 -53261.8192 306.7009 -88267.8308 -53078.9662 308.3999 -12439.8722 -323.1294 455099.1321 6.0932 0.3576 SMD 755400 -16.3641 -9.1571 -2.06277 0 0 -39.3348 PRESSURE: 755400 -11664.2 -124.151 140.97 -124.151 -11226.9 -24.1993 155.175 -25.334 -13017.8 GPRESSURE: 755400 569.298 -235.003 56.2129 -360.622 845.299 120.647 91.9944 -94.9081 -820.92 PRESSAVG: 755400 619.363 0.426386 -9.46807 0.426386 602.167 -38.9972 2.88745 -41.2973 -1263.83 GPRESSAVG: 755400 619.748 12.8558 -16.6607 -3.24663 607.387 -31.541 -2.47157 -34.7961 -1257.8 ENERGY: 755400 6333.5759 12112.2187 5079.0776 247.0781 -113356.8972 1140.7270 2.5036 0.0000 35251.7369 -53189.9793 308.8538 -88441.7162 -53002.8961 308.5921 -11969.6408 197.8923 454960.1268 -14.1011 -10.2200 SMD 755500 -16.1969 -8.71804 -1.56604 0 0 -212.243 PRESSURE: 755500 -10904 -15.543 -87.8497 -15.543 -10982.6 30.5921 -73.2409 12.5837 -13309.6 GPRESSURE: 755500 933.037 -43.9025 -71.7088 -101.149 1024.65 54.104 -205.408 -33.1559 -1130.14 PRESSAVG: 755500 568.074 -112.982 50.2249 -112.982 646.602 -79.3725 64.6098 -87.8359 -1187 GPRESSAVG: 755500 565.458 -127.949 53.9916 -107.473 654.652 -71.2925 73.5641 -92.4343 -1182.94 ENERGY: 755500 6279.5045 12304.7044 5008.2416 247.6867 -113386.2293 1202.0868 3.1584 0.0000 35064.3773 -53276.4696 307.2123 -88340.8469 -53089.2365 307.9200 -11732.0606 275.8501 454704.2551 9.2260 12.3915 SMD 755600 -15.9221 -8.56035 -1.45088 0 0 -252.598 PRESSURE: 755600 -11508.1 239.997 173.719 239.997 -11555.4 -104.751 186.723 -116.01 -13691.8 GPRESSURE: 755600 1031.21 143.502 287.347 240.301 749.642 9.47598 204.233 -241.779 -1325.44 PRESSAVG: 755600 611.718 -6.85346 52.5567 -6.85346 705.895 -59.0819 66.8755 -74.9039 -1359.96 GPRESSAVG: 755600 616.144 0.195301 60.168 -3.36574 701.366 -65.01 52.1475 -69.2215 -1366.41 ENERGY: 755600 6394.4063 12153.3486 5025.1422 267.6828 -113422.0444 1074.0605 2.4846 0.0000 35220.2576 -53284.6619 308.5780 -88504.9195 -53098.5670 308.4996 -12251.7655 151.8038 456276.9303 -14.1159 -16.3003 SMD 755700 -15.5228 -8.72997 -1.43467 0 0 -258.576 PRESSURE: 755700 -11304.5 -228.288 54.6512 -228.288 -11332.1 351.084 79.3897 334.791 -13622.6 GPRESSURE: 755700 1063.89 -320.637 19.3434 -336.84 965.081 260.459 -126.489 300.83 -1110.82 PRESSAVG: 755700 653.357 19.0369 96.3626 19.0369 697.768 -22.7056 114.874 -34.2237 -1323.59 GPRESSAVG: 755700 652.94 23.4865 91.2705 6.21023 695.533 -18.0989 115.625 -46.0977 -1325.21 ENERGY: 755700 6302.6969 12200.1783 5020.4339 230.6701 -113556.6526 1380.0314 4.1511 0.0000 35092.7807 -53325.7101 307.4611 -88418.4908 -53137.1161 308.4540 -12086.3973 306.0517 455321.4093 9.1799 7.7534 SMD 755800 -15.4159 -8.65889 -1.60301 0 0 -200.445 PRESSURE: 755800 -11744.4 130.209 134.921 130.209 -11412.6 -54.957 157.411 -69.8415 -14697.1 GPRESSURE: 755800 255.178 116.848 233.242 32.2283 583.737 -73.132 -39.6399 -113.299 -2526.45 PRESSAVG: 755800 768.673 -34.5618 178.969 -34.5618 728.589 49.0507 203.442 34.061 -1397.11 GPRESSAVG: 755800 762.78 -47.7445 183.088 -20.6526 726.718 49.0803 210.113 44.9419 -1396.81 ENERGY: 755800 6347.7563 12237.0763 4969.5709 250.3070 -113286.9833 935.8505 3.0333 0.0000 35253.5288 -53289.8601 308.8695 -88543.3889 -53101.8269 308.9105 -12618.0607 -562.5122 456385.8522 33.3843 30.8946 SMD 755900 -15.6634 -9.31877 -1.7511 0 0 -149.347 PRESSURE: 755900 -11113.2 -148.345 2.08851 -148.345 -12231.9 -226.554 30.7702 -240.1 -14116.1 GPRESSURE: 755900 523.124 -67.282 -29.257 -267.441 147.383 -107.753 -221.339 -40.8016 -1986.57 PRESSAVG: 755900 755.66 46.8544 45.6462 46.8544 649.683 -2.18725 69.4277 -18.4486 -1357.69 GPRESSAVG: 755900 754.91 65.6437 46.3533 55.6709 646.164 4.62403 67.4378 -24.4173 -1345.95 ENERGY: 755900 6440.5802 12317.2382 4990.2137 255.6629 -113350.0497 1054.2863 4.2463 0.0000 34942.5947 -53345.2275 306.1453 -88287.8222 -53161.4438 308.8482 -12487.0714 -438.6890 455418.7889 15.8844 18.3738 SMD 756000 -15.7591 -9.34147 -2.41526 0 -0 81.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 756000 -10971.5 -85.2564 99.4216 -85.2564 -11826 -200.3 120.323 -214.119 -12920.1 GPRESSURE: 756000 1215.41 -144.248 36.5318 -31.0966 871.294 -227.595 43.3044 53.8765 -913.375 PRESSAVG: 756000 680.813 -26.1499 156.566 -26.1499 473.279 60.1079 180.507 46.1427 -1226.69 GPRESSAVG: 756000 689.23 -39.7325 158.599 -25.9198 490.574 53.7937 181.175 47.3553 -1234.07 TIMING: 756000 CPU: 17253.9, 0.0228338/step Wall: 17253.9, 0.0228338/step, 33.2613 hours remaining, 176.097656 MB of memory 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 6361.8021 12201.1815 5014.7405 255.8635 -113465.3986 1263.5073 3.8314 0.0000 34930.9640 -53433.5083 306.0434 -88364.4723 -53247.4466 307.7679 -11905.8457 391.1088 454987.6554 -24.2009 -18.0895 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 -15.8358 -9.6408 -2.292 0 -0 37.8675 PRESSURE: 756100 -11771.1 -213.65 459.949 -213.65 -11902.9 85.8603 476.648 70.8592 -13114.5 GPRESSURE: 756100 553.582 -199.329 291.851 -84.3082 541.437 -40.3152 369.407 -72.2906 -1050.24 PRESSAVG: 756100 707.869 -53.3488 169.882 -53.3488 539.653 124.555 188.627 110.797 -1310.08 GPRESSAVG: 756100 703.233 -50.0368 174.48 -68.7995 534.867 120.091 176.89 106.222 -1315.43 ENERGY: 756100 6415.6686 12135.5371 4956.9560 248.6283 -113600.6465 1207.1204 2.7899 0.0000 35220.7886 -53413.1575 308.5826 -88633.9461 -53232.8482 308.1008 -12262.8248 14.9263 454597.4405 -20.8510 -25.7774 SMD 756200 -15.4931 -9.33825 -1.93941 0 0 -84.9681 PRESSURE: 756200 -11659.3 -179.716 484.266 -179.716 -11380.8 -18.1693 501.589 -30.6226 -13803.7 GPRESSURE: 756200 565.132 20.682 117.936 41.5979 1059.69 72.8379 346.074 -46.8177 -1635.08 PRESSAVG: 756200 547.895 -82.7496 175.147 -82.7496 734.596 -24.1951 193.177 -34.6449 -1293.8 GPRESSAVG: 756200 550.912 -85.4476 172.173 -79.4388 727.221 -20.0701 198.05 -36.3925 -1291.52 ENERGY: 756200 6444.6158 12309.0115 5010.0985 256.6308 -113318.1221 1058.6835 2.7078 0.0000 34856.8539 -53379.5204 305.3941 -88236.3743 -53195.8158 308.3922 -12281.2731 -3.4190 455695.7757 -3.7684 -4.4615 LDB: ============= START OF LOAD BALANCING ============== 17267.2 LDB: ============== END OF LOAD BALANCING =============== 17267.2 SMD 756300 -15.8488 -9.14708 -1.75611 0 0 -148.994 PRESSURE: 756300 -12009.3 -287.767 291.602 -287.767 -12484.8 86.2959 306.547 80.6634 -13938.6 GPRESSURE: 756300 267.814 -317.43 182.076 -66.9143 399.916 -131.374 272.804 -55.9564 -1449.99 PRESSAVG: 756300 600.756 -9.97912 148.158 -9.97912 660.896 52.2007 163.025 45.2249 -1192.16 GPRESSAVG: 756300 606.578 -3.94328 138.138 -11.898 663.372 65.4166 169.837 48.7636 -1187.33 ENERGY: 756300 6490.3279 12164.0261 5016.9591 243.3707 -113259.1075 1216.7829 1.8055 0.0000 34789.2904 -53336.5448 304.8021 -88125.8353 -53153.3154 307.3322 -12810.9106 -260.7545 455853.3575 23.1626 27.5416 LDB: ============= START OF LOAD BALANCING ============== 17269.4 LDB: TIME 17269.4 LOAD: AVG 1.56731 MAX 1.62767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28982 LDB: TIME 17269.4 LOAD: AVG 1.56731 MAX 1.62767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28982 LDB: ============== END OF LOAD BALANCING =============== 17269.4 SMD 756400 -15.4976 -9.12798 -1.94215 0 0 -84.7106 PRESSURE: 756400 -11307 -234.107 63.2729 -234.107 -11345.8 52.8939 83.0763 44.4445 -13228 GPRESSURE: 756400 844.313 -275.624 51.7421 -270.281 1300.18 -19.9303 6.9854 -101.203 -807.027 PRESSAVG: 756400 589.318 -77.1224 -15.3186 -77.1224 705.967 47.1174 1.59092 37.8012 -1279.78 GPRESSAVG: 756400 581.955 -77.8686 -16.0885 -79.7007 703.278 36.0542 -12.0103 50.5632 -1284.36 ENERGY: 756400 6368.7785 12285.9600 4966.8617 241.8130 -113909.0545 1616.3856 3.0846 0.0000 35019.8559 -53406.3153 306.8222 -88426.1712 -53225.8645 307.1485 -11960.2517 445.8229 455296.5165 5.1684 0.2912 SMD 756500 -15.8587 -9.37889 -2.50821 0 -0 111.586 PRESSURE: 756500 -12731.4 89.0747 341.402 89.0747 -11703.5 -397.476 367.289 -400.1 -13599.1 GPRESSURE: 756500 87.3666 59.8294 186 -94.1279 463.588 -265.411 371.748 -306.254 -1556.68 PRESSAVG: 756500 559.363 -38.15 147.049 -38.15 757.017 -80.2324 171.292 -83.4704 -1297.83 GPRESSAVG: 756500 560.257 -46.6364 141.302 -33.0859 755.05 -70.9762 181.613 -88.4915 -1306.28 ENERGY: 756500 6390.9200 12180.2793 4969.9340 268.3161 -113451.0729 1240.7433 3.1700 0.0000 34989.2283 -53408.4819 306.5539 -88397.7102 -53226.8397 308.4036 -12677.9939 -335.2421 456587.7360 6.1830 3.0086 SMD 756600 -15.7004 -9.40054 -2.67247 0 -0 168.302 PRESSURE: 756600 -11910.9 -166.853 239.876 -166.853 -11826.4 90.0733 258.694 77.2745 -13220.5 GPRESSURE: 756600 706.375 -132.997 95.3525 -70.0261 266.532 287.49 115.347 238.643 -1214.14 PRESSAVG: 756600 562.657 -59.2182 92.5668 -59.2182 584.812 -25.2865 116.1 -32.1167 -1192.97 GPRESSAVG: 756600 572.997 -56.7294 96.5203 -50.3986 591.22 -41.2928 118.297 -31.4429 -1192.68 ENERGY: 756600 6430.9029 12206.4061 4969.6807 266.7197 -113762.1461 1395.7909 2.5725 0.0000 35097.2666 -53392.8065 307.5004 -88490.0732 -53211.7455 307.9781 -12319.2895 -80.4102 455820.6687 -15.1657 -9.4886 SMD 756700 -15.6255 -9.16051 -2.41149 0 -0 77.2917 PRESSURE: 756700 -11784.7 -165.486 112.217 -165.486 -11758.4 -215.114 133.54 -228.665 -13347.5 GPRESSURE: 756700 615.947 -272.696 -12.0025 -116.649 193.018 -96.8865 15.0779 -287.585 -1563.71 PRESSAVG: 756700 667.225 -176.807 14.3245 -176.807 601.355 -120.46 33.6831 -135.375 -1239.6 GPRESSAVG: 756700 654.964 -172.012 27.754 -187.7 592.544 -113.749 25.8287 -137.771 -1228.46 ENERGY: 756700 6330.9022 12169.7863 4993.5274 238.6352 -113194.4828 1144.0359 2.5265 0.0000 35018.1493 -53296.9200 306.8072 -88315.0693 -53111.4638 308.6095 -12296.8736 -251.5824 456332.3891 9.6602 6.3509 SMD 756800 -15.7491 -9.13141 -2.26385 0 -0 25.6547 PRESSURE: 756800 -11622.7 -16.6256 578.611 -16.6256 -11462.1 2.75326 602.686 -6.14186 -12796 GPRESSURE: 756800 804.74 -32.5517 245.376 292.575 556.113 18.2143 256.309 52.1096 -796.278 PRESSAVG: 756800 520.25 -122.459 82.4135 -122.459 567.008 -128.902 107.007 -141.073 -1047.73 GPRESSAVG: 756800 521.362 -132.869 72.439 -115.526 574.736 -126.944 112.953 -137.956 -1057.09 ENERGY: 756800 6364.5048 12105.7827 4925.2514 254.7798 -113400.3186 1285.2993 2.2951 0.0000 35185.2532 -53277.1524 308.2713 -88462.4056 -53087.9676 308.3145 -11960.2752 188.1914 455688.9967 13.1757 13.0014 SMD 756900 -15.8447 -9.20728 -2.53039 0 -0 117.902 PRESSURE: 756900 -11857.3 -57.1504 -1.16649 -57.1504 -11465 -132.832 24.7567 -132.202 -12738.3 GPRESSURE: 756900 556.322 -107.139 5.06073 -101.809 531.051 -8.0701 118.75 -66.1639 -855.414 PRESSAVG: 756900 648.218 -99.7551 34.284 -99.7551 518.611 -0.193949 59.0346 -6.73768 -1178.77 GPRESSAVG: 756900 647.968 -84.656 32.0802 -104.22 518.278 -3.70864 60.1592 -2.41774 -1177.01 ENERGY: 756900 6414.7393 12250.1465 5045.0677 244.4504 -113487.5279 1280.6750 3.5501 0.0000 35081.9902 -53166.9086 307.3666 -88248.8989 -52982.5371 308.3093 -12020.2037 77.3198 456576.5101 -3.9787 -3.5864 SMD 757000 -15.6261 -9.88392 -2.29001 0 -0 34.0471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 757000 -12105.3 196.596 114.806 196.596 -11529.6 -265.671 133.36 -265.316 -12842.6 GPRESSURE: 757000 493.665 175.509 56.8193 145.249 908.814 -213.397 -12.1556 -404.013 -817.948 PRESSAVG: 757000 535.222 -106.914 79.7624 -106.914 591.177 -61.3788 102.838 -61.7662 -1105.74 GPRESSAVG: 757000 539.65 -110.651 96.6144 -107.692 592.809 -68.2594 87.2912 -72.3616 -1100.65 TIMING: 757000 CPU: 17276.8, 0.0229045/step Wall: 17276.8, 0.0229045/step, 33.3578 hours remaining, 176.097656 MB of memory 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 6400.1619 12170.0882 5040.1372 256.0088 -113768.8185 1452.7064 3.0643 0.0000 35260.5070 -53186.1447 308.9306 -88446.6518 -53000.1064 308.6285 -12159.1782 194.8439 455097.4360 6.8871 10.6031 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 -15.8563 -9.72805 -2.51057 0 -0 110.321 PRESSURE: 757100 -11900.8 -142.863 -178.398 -142.863 -11775.7 -194.427 -153.984 -194.572 -13878.3 GPRESSURE: 757100 202.322 -86.0398 -203.386 -230.034 562.304 -260.341 81.1939 -230.571 -1729.11 PRESSAVG: 757100 498.564 -132.426 -60.1309 -132.426 647.623 -107.592 -39.2239 -106.088 -1169.47 GPRESSAVG: 757100 499.995 -134.171 -71.8422 -127.612 652.73 -104.958 -26.4391 -108.158 -1173.08 ENERGY: 757100 6330.6816 12250.3454 5022.7080 262.5763 -113331.3974 1027.4335 4.0553 0.0000 35155.9932 -53277.6042 308.0149 -88433.5974 -53095.2769 308.7216 -12518.2781 -321.4936 456709.9044 -7.7604 -6.7842 SMD 757200 -15.3741 -9.77346 -2.18579 0 0 -2.85051 PRESSURE: 757200 -11657.2 -427.134 274.883 -427.134 -11281.5 -47.0112 298.92 -40.5572 -12917.9 GPRESSURE: 757200 668.528 -280.051 365.258 -219.827 977.614 -103.974 248.984 -143.621 -852.074 PRESSAVG: 757200 431.332 -66.376 112.928 -66.376 614.543 -50.2831 137.862 -47.6923 -1072.02 GPRESSAVG: 757200 425.847 -61.4568 111.973 -71.069 609.933 -47.3466 139.366 -39.6832 -1068.41 ENERGY: 757200 6310.3480 12158.8310 5006.3660 258.8452 -113526.5333 1255.4326 3.3616 0.0000 35395.3106 -53138.0383 310.1117 -88533.3489 -52948.1300 309.1005 -11952.2305 264.6895 455614.0205 -8.7159 -10.8780 SMD 757300 -15.3732 -9.40531 -2.15391 0 0 -14.2749 PRESSURE: 757300 -11453.1 -342.17 244.521 -342.17 -11957.1 -279.014 264.976 -281.823 -13881.1 GPRESSURE: 757300 665.052 -201.853 191.168 -367.33 512.126 -304.677 356.997 -221.544 -1685.5 PRESSAVG: 757300 597.383 -173.239 42.9884 -173.239 705.129 -41.7847 63.7753 -42.358 -1227.54 GPRESSAVG: 757300 601.874 -178.851 42.25 -171.53 703.051 -32.8839 73.6844 -56.8561 -1225.13 ENERGY: 757300 6363.9960 12201.1356 4990.9868 246.7446 -113200.2695 1130.6688 1.8491 0.0000 35117.9182 -53146.9705 307.6814 -88264.8887 -52962.9842 308.9749 -12430.4353 -169.4417 455641.1505 24.9918 26.5996 SMD 757400 -15.7125 -9.5719 -2.41489 0 -0 76.0425 PRESSURE: 757400 -11498.4 67.1353 110.37 67.1353 -11806.9 -157.439 135.156 -161.418 -13284.6 GPRESSURE: 757400 586.865 349.362 -122.678 206.62 621.911 -327.793 136.059 -406.571 -1162.97 PRESSAVG: 757400 511.407 -157.985 170.259 -157.985 615.474 -121.671 193.096 -121.955 -1164.93 GPRESSAVG: 757400 509.784 -160.477 170.867 -149.859 608.331 -133.687 180.031 -111.427 -1169.16 ENERGY: 757400 6366.2297 12199.0100 5043.7096 260.2658 -113421.4512 1242.7974 3.0569 0.0000 35125.9274 -53180.4544 307.7515 -88306.3818 -52995.5771 308.0187 -12196.6310 15.2702 456405.0256 -12.6828 -17.0160 SMD 757500 -15.5637 -9.99268 -2.72812 0 -0 184.508 PRESSURE: 757500 -11232.8 -34.6114 8.67311 -34.6114 -11583.4 -287.496 29.8002 -295.624 -13227.5 GPRESSURE: 757500 984.835 62.1135 -27.3762 132.364 958.222 -135.018 167.789 -8.66088 -1072.77 PRESSAVG: 757500 634.821 -108.559 68.0977 -108.559 549.505 -74.3305 90.3725 -80.3988 -1238.52 GPRESSAVG: 757500 637.462 -107.41 65.633 -106.347 558.739 -68.7398 97.8743 -83.71 -1243.21 ENERGY: 757500 6455.2528 12100.7886 5030.6999 245.6803 -113790.7141 1494.3975 3.4120 0.0000 35278.7741 -53181.7089 309.0907 -88460.4830 -52996.8473 308.5255 -12014.5708 290.0960 455384.5754 -18.0639 -15.6689 SMD 757600 -15.4704 -10.0208 -2.36659 0 -0 58.569 PRESSURE: 757600 -11619.3 -453.505 239.157 -453.505 -11637.4 -368.119 273.159 -385.121 -13836.5 GPRESSURE: 757600 239.839 -357.514 243.981 -204.013 291.008 -207.679 204.695 -328.094 -1792.57 PRESSAVG: 757600 618.44 -98.1008 171.672 -98.1008 693.179 -119.505 199.66 -133.13 -1322.81 GPRESSAVG: 757600 611.953 -96.4622 161.699 -107.428 689.787 -109.894 201.833 -120.948 -1322.4 ENERGY: 757600 6381.7651 12233.9271 4943.2948 254.6263 -113291.9903 1038.4446 5.6398 0.0000 35266.6505 -53167.6419 308.9845 -88434.2925 -52986.8405 309.0748 -12364.4159 -420.5732 457462.0171 -3.7294 -6.8867 SMD 757700 -15.9628 -9.82358 -2.4683 0 -0 93.5527 PRESSURE: 757700 -11377.9 -461.037 321.053 -461.037 -11421.2 93.7158 351.743 77.7399 -13138.4 GPRESSURE: 757700 697.119 -376.709 86.6337 -247.546 532.842 95.7997 229.25 63.5025 -1160.76 PRESSAVG: 757700 649.993 -198.54 148.807 -198.54 563.117 -81.5985 180.462 -100.707 -1278.73 GPRESSAVG: 757700 656.003 -207.958 161.355 -193.099 566.677 -90.6184 170.291 -106.862 -1280.69 ENERGY: 757700 6344.3442 12178.9668 5036.8197 239.2388 -113383.8961 1217.4632 4.3913 0.0000 35169.2690 -53193.4031 308.1313 -88362.6721 -53013.6692 309.0653 -11979.1732 23.0677 456694.7409 -21.8744 -19.3373 SMD 757800 -15.7414 -10.2748 -2.62147 0 -0 146.416 PRESSURE: 757800 -11635.6 -499.018 25.9954 -499.018 -11367.5 -499.544 52.689 -515.039 -13428.8 GPRESSURE: 757800 667.72 -308.317 -61.1995 -483.191 726.501 -306.895 -45.7627 -438.741 -1149.42 PRESSAVG: 757800 544.289 -117.498 132.191 -117.498 643.98 -133.87 162.968 -151.486 -1126.08 GPRESSAVG: 757800 548.11 -118.719 118.96 -129.077 645.918 -127.426 170 -149.558 -1118.78 ENERGY: 757800 6333.4888 12202.7535 5060.7586 253.3510 -113605.6246 1271.2392 4.6531 0.0000 35251.1010 -53228.2792 308.8482 -88479.3803 -53040.8240 308.2919 -12143.9950 81.6008 455740.9722 20.7287 25.0817 SMD 757900 -15.5308 -10.0327 -3.0728 0 -0 302.86 PRESSURE: 757900 -12045.9 -135.722 443.042 -135.722 -11322.9 -158.333 465.978 -177.488 -13328.8 GPRESSURE: 757900 368.875 -19.7188 383.193 -123.573 779.267 -111.504 344.761 -39.4733 -1093.93 PRESSAVG: 757900 598.019 -66.9734 -6.95535 -66.9734 671.693 -14.6328 16.7608 -32.9719 -1343.89 GPRESSAVG: 757900 596.798 -55.1931 3.13989 -64.3009 671.473 -20.6819 16.0759 -40.6397 -1347.36 ENERGY: 757900 6300.2131 12213.9228 5055.0373 242.8571 -113626.4616 1327.2338 4.8700 0.0000 35153.1759 -53329.1516 307.9903 -88482.3276 -53143.8500 308.8069 -12232.5188 18.0707 455456.8748 -24.7267 -26.3631 SMD 758000 -15.5952 -9.88102 -2.54087 0 -0 117.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 758000 -12182 93.3881 -1.11666 93.3881 -12076.1 -375.335 23.4587 -390.704 -14283.8 GPRESSURE: 758000 38.936 92.7783 -116.104 -61.2211 300.428 -315.01 86.7231 -296.398 -2003.08 PRESSAVG: 758000 653.298 -175.703 58.8235 -175.703 656.24 -128.223 82.3455 -143.933 -1280.98 GPRESSAVG: 758000 650.185 -185.999 56.2898 -178.892 656.166 -122.918 94.483 -141.542 -1278.52 TIMING: 758000 CPU: 17299.6, 0.0227914/step Wall: 17299.6, 0.0227914/step, 33.1869 hours remaining, 176.097656 MB of memory 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 6444.1380 12110.2207 5038.3557 254.6908 -113290.4441 1044.6935 4.9374 0.0000 35089.9111 -53303.4970 307.4360 -88393.4080 -53113.1073 308.4896 -12847.2832 -554.5717 455397.6853 9.5180 9.2766 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 -15.7779 -9.5565 -2.50349 0 -0 104.389 PRESSURE: 758100 -11151.2 264.805 250.32 264.805 -11639 78.7376 268.756 64.9506 -13184.2 GPRESSURE: 758100 1370.37 194.491 63.8861 -44.0896 1048.42 140.126 175.262 178.276 -717.533 PRESSAVG: 758100 502.727 -131.003 57.9043 -131.003 820.945 -11.6865 79.748 -27.6067 -1234.88 GPRESSAVG: 758100 500.462 -123.889 56.0585 -127.623 817.629 -21.3425 69.1254 -30.7349 -1233.34 ENERGY: 758100 6381.4698 12241.7626 5083.1318 251.5512 -114068.2555 1666.8242 3.7081 0.0000 35133.7569 -53306.0510 307.8201 -88439.8078 -53121.4152 308.5624 -11991.4650 567.0872 453385.2505 29.5981 28.2494 SMD 758200 -15.4148 -9.69321 -2.58171 0 -0 131.215 PRESSURE: 758200 -11313.2 -186.923 377.9 -186.923 -11440.2 -242.913 393.798 -254.324 -13083.6 GPRESSURE: 758200 1011.94 -228.156 205.508 -189.951 1035.29 -106.048 128.154 -157.734 -779.062 PRESSAVG: 758200 578.715 -123.204 10.991 -123.204 676.339 -87.4188 31.6081 -99.0824 -1271.94 GPRESSAVG: 758200 576.195 -131.276 5.758 -121.618 681.307 -81.6567 38.5021 -90.7664 -1281.27 ENERGY: 758200 6374.0884 12369.2398 5067.4686 234.7730 -113876.5284 1423.7053 3.5547 0.0000 35101.0949 -53302.6036 307.5340 -88403.6985 -53127.2334 308.3987 -11945.6466 422.7242 454711.2697 -5.6285 -7.9215 SMD 758300 -15.803 -9.57537 -2.53281 0 -0 113.88 PRESSURE: 758300 -11912.6 -304.624 -125.446 -304.624 -11590.1 -344.706 -111.43 -370.223 -13430.7 GPRESSURE: 758300 307.917 -61.65 -292.284 -90.5418 486.719 -260.833 177.5 -269.983 -1344.45 PRESSAVG: 758300 608.938 -156.029 58.8578 -156.029 760.984 -67.3436 72.178 -85.4628 -1207.37 GPRESSAVG: 758300 604.987 -147.615 68.1165 -153.661 752.435 -67.3762 72.4924 -87.8029 -1201.35 ENERGY: 758300 6436.4870 12252.5533 5004.5189 268.9152 -113604.6663 1281.8366 3.5861 0.0000 35081.3249 -53275.4443 307.3608 -88356.7691 -53096.3921 308.6194 -12311.1195 -183.2729 455602.1651 54.1855 52.0235 SMD 758400 -15.8529 -9.72468 -2.39476 0 -0 65.5748 PRESSURE: 758400 -11854.9 -205.132 52.146 -205.132 -10922.1 -116.457 62.209 -143.319 -13008.9 GPRESSURE: 758400 491.597 -285.16 30.4736 -233.734 1053.44 -61.277 48.7995 12.4526 -1021.13 PRESSAVG: 758400 633.655 -172 78.6836 -172 686.964 -99.9639 91.8351 -125.343 -1344.86 GPRESSAVG: 758400 641.333 -182.281 83.1853 -164.828 685.028 -100.345 84.5722 -130.776 -1345.64 ENERGY: 758400 6312.2541 12293.7752 4987.4627 270.8257 -113707.6342 1407.4845 3.4933 0.0000 35121.4889 -53310.8497 307.7126 -88432.3387 -53125.7520 308.4065 -11928.6399 174.6368 455725.0566 -8.0799 -6.4263 SMD 758500 -15.8202 -9.74292 -2.5008 0 -0 102.063 PRESSURE: 758500 -11537.3 -153.526 354.69 -153.526 -11456.3 -9.4234 362.618 -35.2658 -13633.5 GPRESSURE: 758500 512.55 -100.975 190.25 -371.778 296.211 24.07 186.918 -108.024 -1562.58 PRESSAVG: 758500 496.265 -137.598 64.2665 -137.598 745.178 -78.0295 74.0086 -106.615 -1309.17 GPRESSAVG: 758500 496.61 -129.205 58.0253 -145.054 742.16 -81.4092 73.9054 -109.155 -1303.28 ENERGY: 758500 6327.0066 12414.7356 5051.9588 232.6861 -113512.3285 1153.9694 3.8762 0.0000 34998.8580 -53329.2379 306.6382 -88328.0959 -53143.0417 307.6288 -12209.0470 -251.2723 456608.4432 -22.5767 -21.5038 SMD 758600 -16.2641 -9.54978 -2.39637 0 -0 65.4394 PRESSURE: 758600 -11247 -238.376 384.544 -238.376 -11593.2 39.9375 403.242 17.9401 -13196 GPRESSURE: 758600 729.556 -131.895 94.4205 -5.50391 708.29 113.985 186.138 -176.53 -1273.02 PRESSAVG: 758600 616.938 -133.91 187.43 -133.91 652.167 -0.452296 201.196 -24.5932 -1298.69 GPRESSAVG: 758600 625.131 -142.047 188.417 -140.269 663.861 2.74995 190.558 -13.3891 -1306.41 ENERGY: 758600 6355.0836 12187.1507 5016.1840 258.0490 -113762.9613 1291.1730 3.6500 0.0000 35368.2602 -53283.4109 309.8747 -88651.6711 -53100.2539 308.8966 -12012.0922 54.9423 454717.0685 -9.8614 -5.8050 SMD 758700 -16.2877 -9.38502 -2.28151 0 -0 25.1892 PRESSURE: 758700 -11525.9 -295.232 355.603 -295.232 -11719.5 55.0356 374.524 39.8831 -13861.4 GPRESSURE: 758700 471.247 -157.47 225.952 37.9167 790.304 -189.271 253.107 -88.6427 -1513.86 PRESSAVG: 758700 652.801 -154.063 266.939 -154.063 722.212 -120.143 286.605 -136.553 -1335.29 GPRESSAVG: 758700 647.879 -146.348 268.605 -154.096 721.618 -132.348 288.528 -134.329 -1331.71 ENERGY: 758700 6359.2206 12233.5037 5022.3925 243.5515 -113532.3894 1225.2596 3.0060 0.0000 35183.2318 -53262.2236 308.2536 -88445.4555 -53080.7696 309.1023 -12368.9575 -84.1021 454737.9249 13.2427 12.5957 SMD 758800 -15.927 -9.68642 -2.46129 0 -0 87.2973 PRESSURE: 758800 -12124.5 26.7662 456.849 26.7662 -11954.9 46.0989 471.956 24.375 -13458.8 GPRESSURE: 758800 443.088 137.606 238.339 -28.3123 514.94 -41.2937 214.574 -139.37 -1404.08 PRESSAVG: 758800 603.815 -179.589 305.779 -179.589 723.608 7.12466 321.207 -11.6099 -1267.32 GPRESSAVG: 758800 608.397 -169.307 307.747 -181.461 722.734 9.42048 324.272 -17.91 -1270.27 ENERGY: 758800 6356.2340 12263.3083 5018.4031 249.4360 -113707.2996 1128.1134 2.5350 0.0000 35377.9759 -53311.2940 309.9598 -88689.2699 -53128.7914 309.0368 -12512.7315 -148.6824 455275.3287 20.0331 20.2882 SMD 758900 -15.8563 -9.78636 -2.67009 0 -0 159.487 PRESSURE: 758900 -11788.8 -132.214 686.662 -132.214 -11499.3 -48.2238 698.37 -72.5905 -13721.1 GPRESSURE: 758900 369.18 -109.318 369.013 -61.5995 722.355 27.0177 244.421 -172.825 -1306.9 PRESSAVG: 758900 605.862 -37.3431 161.913 -37.3431 707.353 36.9916 175.08 13.1047 -1291.2 GPRESSAVG: 758900 602.431 -58.389 151.385 -39.0344 706.579 41.9002 169.355 10.4883 -1288.24 ENERGY: 758900 6435.9920 12280.7944 5022.2182 260.2311 -113797.2957 1302.0292 2.4295 0.0000 35082.8616 -53410.7397 307.3742 -88493.6013 -53226.6218 308.7423 -12336.3647 -71.7893 455424.3935 7.3390 6.9238 SMD 759000 -15.9411 -9.71379 -2.80766 0 -0 206.929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 759000 -11576.5 -166.66 619.449 -166.66 -11913.5 128.835 632.66 115.733 -13603.7 GPRESSURE: 759000 639.159 -263.285 301.113 -72.9888 507.744 263.081 218.254 -48.637 -1270.82 PRESSAVG: 759000 776.334 -209.218 254.765 -209.218 709.334 18.4474 265.12 3.88177 -1459.02 GPRESSAVG: 759000 772.786 -221.45 257.885 -206.979 700.244 9.99751 261.537 13.4112 -1445.34 TIMING: 759000 CPU: 17322.5, 0.0229084/step Wall: 17322.5, 0.0229084/step, 33.3508 hours remaining, 176.097656 MB of memory 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 6443.2725 12153.5999 5040.7663 239.3921 -113522.2833 1187.1792 2.6951 0.0000 34953.3151 -53502.0631 306.2392 -88455.3782 -53314.4241 307.3737 -12364.5658 -41.3070 456374.5254 8.8840 9.2302 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 -15.9571 -9.90184 -2.69443 0 -0 167.248 PRESSURE: 759100 -11919.1 -121.189 458.343 -121.189 -11451 527.541 471.862 508.881 -13569.9 GPRESSURE: 759100 471.215 -74.6719 187.771 -178.188 620.354 317.165 265.09 260.625 -1274.12 PRESSAVG: 759100 568.689 -105.458 171.846 -105.458 741.038 62.8457 186.853 46.8742 -1304.16 GPRESSAVG: 759100 570.272 -87.9635 179.796 -97.0955 752.237 70.8333 190.156 39.7933 -1322.02 ENERGY: 759100 6482.2827 12274.2576 5073.0612 239.2204 -113833.3986 1406.2142 3.6745 0.0000 34932.8846 -53421.8035 306.0602 -88354.6881 -53240.5992 306.9201 -12313.3198 -60.8519 456136.9829 1.8551 0.1620 SMD 759200 -16.2128 -9.74271 -2.59894 0 -0 133.727 PRESSURE: 759200 -11605.5 -200.254 -64.9199 -200.254 -10731.8 -136.961 -55.6197 -163.356 -12815.5 GPRESSURE: 759200 811.075 2.89705 -143.347 -83.5002 1214.63 -192.322 -125.995 -294.453 -845.254 PRESSAVG: 759200 589.054 -128.388 181.55 -128.388 785.664 56.6577 192.661 34.3307 -1316.15 GPRESSAVG: 759200 588.675 -128.052 183.864 -128.08 782.703 53.5699 203.333 37.5693 -1318.23 ENERGY: 759200 6347.1917 12352.6123 4991.4140 240.6529 -113960.2565 1440.2252 2.6902 0.0000 35053.8012 -53531.6688 307.1196 -88585.4701 -53343.3228 307.0956 -11717.5680 393.4845 455489.8235 19.5237 17.7166 SMD 759300 -16.532 -9.87858 -2.34187 0 -0 44.073 PRESSURE: 759300 -11170.2 -172.059 361.476 -172.059 -11682.9 -18.5329 371.319 -26.5233 -12985.8 GPRESSURE: 759300 1101.95 -329.897 309.388 -171.591 720.444 95.3694 244.508 -219.649 -914.227 PRESSAVG: 759300 625.991 -126.153 204.706 -126.153 644.038 -32.3366 213.283 -50.732 -1358.85 GPRESSAVG: 759300 621.49 -137.445 194.653 -115.038 642.266 -24.0859 214.564 -57.0232 -1348.54 ENERGY: 759300 6386.7494 12135.3715 4984.1750 245.1551 -113916.2561 1545.3023 2.9726 0.0000 35061.6480 -53554.8822 307.1884 -88616.5302 -53368.2363 307.9895 -11946.3140 302.7214 455337.7432 -29.6065 -28.2621 SMD 759400 -16.0202 -9.69933 -2.74136 0 -0 182.508 PRESSURE: 759400 -11753.4 -163.927 258.646 -163.927 -12127.8 147.967 275.62 135.999 -13763.6 GPRESSURE: 759400 580.126 -41.4378 316.28 -87.4227 293.103 133.245 212.699 -1.50948 -1477.72 PRESSAVG: 759400 646.16 -112.466 137.211 -112.466 587.886 -26.691 148.577 -33.3314 -1180.26 GPRESSAVG: 759400 646.874 -103.798 142.152 -124.841 593.125 -36.4098 143.764 -34.3548 -1175.16 ENERGY: 759400 6444.4159 12274.8125 4919.0441 252.3932 -113675.2427 1298.0958 2.6237 0.0000 34962.4913 -53521.3662 306.3196 -88483.8575 -53331.8486 307.7179 -12548.2617 -201.4972 456681.8302 17.9296 21.6119 SMD 759500 -15.7947 -10.1987 -2.73005 0 -0 178.23 PRESSURE: 759500 -11275.8 -386.749 220.842 -386.749 -11769.6 -31.2694 230.004 -47.682 -13656.4 GPRESSURE: 759500 1060.8 -199.559 177.893 -258.181 518.333 -97.0404 187.04 -71.3274 -1013.51 PRESSAVG: 759500 694.45 86.757 143.421 86.757 692.759 -22.2813 157.057 -35.4995 -1319.36 GPRESSAVG: 759500 696.57 97.121 141.949 82.726 687.418 -23.3395 164.213 -40.967 -1317.92 ENERGY: 759500 6343.7150 12252.4546 4964.3537 246.5953 -113798.9597 1451.1709 1.7652 0.0000 35114.4182 -53424.4868 307.6507 -88538.9050 -53237.9017 307.5813 -12233.9381 188.5419 456231.4545 22.6169 22.0223 SMD 759600 -15.9557 -9.86717 -2.84128 0 -0 216.526 PRESSURE: 759600 -11337.8 -134.974 435.136 -134.974 -12098.9 -33.1187 446.927 -58.3836 -13303 GPRESSURE: 759600 852.255 -48.1173 393.773 -156.957 306.014 48.1644 410.067 -270.886 -958.683 PRESSAVG: 759600 702.744 -30.2353 207.66 -30.2353 578.005 -40.7149 218.51 -62.794 -1275.32 GPRESSAVG: 759600 705.923 -46.3461 202.662 -27.3181 571.035 -33.395 203.845 -61.7421 -1282.17 ENERGY: 759600 6416.2746 12126.3941 5047.4972 262.2587 -113861.8830 1278.1576 2.6608 0.0000 35280.7447 -53447.8953 309.1079 -88728.6400 -53258.3734 307.7862 -12246.5496 66.5285 455570.9833 1.8081 -1.7363 SMD 759700 -15.7187 -9.87061 -2.29401 0 -0 26.0579 PRESSURE: 759700 -10740 -284.591 151.597 -284.591 -11650.5 146.253 171.446 114.172 -13252 GPRESSURE: 759700 1091.7 -183.252 146.197 -198.536 876.36 76.0241 160.873 96.2619 -953.616 PRESSAVG: 759700 637.546 -204.138 148.799 -204.138 710.432 -36.1427 162.93 -67.4422 -1271.85 GPRESSAVG: 759700 629.682 -206.038 167.407 -198.073 721.185 -36.5984 151.49 -43.4665 -1275.65 ENERGY: 759700 6361.8362 12198.7553 4981.4248 246.6527 -113756.0390 1404.7245 5.2473 0.0000 35185.8934 -53371.5048 308.2769 -88557.3982 -53188.7115 308.7908 -11880.8369 338.1488 455884.0857 25.3746 25.0723 SMD 759800 -15.9442 -9.70158 -2.22349 0 -0 1.21089 PRESSURE: 759800 -12003 -218.145 245.325 -218.145 -11792.1 116.935 265.794 101.519 -13543.7 GPRESSURE: 759800 215.886 -172.642 110.898 -324.704 420.936 -17.4205 146.546 -19.2754 -1370.06 PRESSAVG: 759800 553.845 -166.789 106.174 -166.789 699.919 -68.5889 128.623 -93.1096 -1215.87 GPRESSAVG: 759800 556.503 -158.246 92.6289 -168.711 701.912 -74.958 150.914 -106.15 -1212.56 ENERGY: 759800 6431.0566 12231.6760 4999.8125 232.3372 -113550.1285 1210.2386 3.2303 0.0000 35048.0736 -53393.7039 307.0694 -88441.7774 -53210.1078 308.1097 -12446.2864 -244.4114 456309.5631 12.6301 15.2854 SMD 759900 -16.0818 -9.14627 -2.12829 0 0 -32.2076 PRESSURE: 759900 -11655.9 -158.11 306.929 -158.11 -11570.7 78.1823 324.247 61.7856 -13147.7 GPRESSURE: 759900 679.356 -162.67 115.791 -138.258 735.967 189.484 120.743 95.1106 -1112 PRESSAVG: 759900 544.526 -168.58 85.2008 -168.58 635.911 37.437 101.97 23.2193 -1170.33 GPRESSAVG: 759900 552.472 -171.398 87.8841 -167.313 630.488 46.9859 97.8006 18.4695 -1175.65 ENERGY: 759900 6434.4704 12267.2481 4965.3401 244.7115 -113803.0139 1202.7337 3.9806 0.0000 35303.7506 -53380.7789 309.3095 -88684.5295 -53196.1373 308.8025 -12124.7624 101.1059 454514.1652 3.3698 2.4374 SMDTITLE: TS CURRENT_POSITION FORCE SMD 760000 -16.1505 -8.73273 -1.73307 0 0 -169.852 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 760000 -11648.9 -77.9408 -15.9875 -77.9408 -11030.1 -53.2281 11.8618 -76.4822 -13441.8 GPRESSURE: 760000 758.041 -82.8106 28.8953 -13.4442 1232.56 -81.3726 -11.704 46.4647 -1367.3 PRESSAVG: 760000 609.654 -70.4293 104.687 -70.4293 705.654 -82.144 128.492 -100.432 -1260.12 GPRESSAVG: 760000 604.659 -64.4393 102.803 -76.6715 700.302 -83.2812 128.523 -83.463 -1249.54 TIMING: 760000 CPU: 17345.5, 0.0230056/step Wall: 17345.5, 0.0230056/step, 33.4859 hours remaining, 176.097656 MB of memory 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 6373.7889 12318.6211 4972.6873 251.0114 -113624.6519 1163.0328 4.5125 0.0000 35099.5901 -53441.4078 307.5208 -88540.9979 -53260.7434 308.8721 -12040.2786 207.7687 454680.4635 18.3973 18.4733 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 -16.038 -9.04482 -2.0167 0 0 -71.6667 PRESSURE: 760100 -11399.7 -292.481 312.97 -292.481 -11673.6 -134.261 335.819 -148.996 -12927 GPRESSURE: 760100 983.181 -178.637 272.44 -25.2331 668.327 -219.967 382.761 -138.397 -870.023 PRESSAVG: 760100 588.169 -70.5815 27.4154 -70.5815 659.375 41.2549 51.9181 19.4668 -1238.38 GPRESSAVG: 760100 585.961 -72.3908 42.585 -65.867 660.912 33.1722 55.3623 14.2851 -1243.34 ENERGY: 760100 6399.0309 12276.7516 4984.0473 256.6010 -113582.9726 1212.1658 4.5911 0.0000 35049.3498 -53400.4349 307.0806 -88449.7848 -53220.6406 308.3675 -12000.0830 260.4948 455224.1571 3.0541 1.1763 SMD 760200 -15.8729 -9.40734 -2.5091 0 -0 99.0435 PRESSURE: 760200 -11897.3 -591.794 187.59 -591.794 -11632 -149.56 202.567 -158.438 -13527.6 GPRESSURE: 760200 83.0141 -301.144 271.286 -522.486 646.921 -18.2947 224.817 -64.3536 -1364.33 PRESSAVG: 760200 644.642 -121.76 194.01 -121.76 647.184 23.2423 209.69 12.0935 -1170.89 GPRESSAVG: 760200 640.023 -106.948 181.248 -130.682 644.009 28.1617 217.372 8.74993 -1172.87 ENERGY: 760200 6428.0166 12260.8387 4976.6793 245.5555 -113613.5378 1205.3097 2.7989 0.0000 35021.0576 -53473.2815 306.8327 -88494.3390 -53291.2858 308.8807 -12352.2926 -211.4638 456223.7316 40.3133 37.0546 LDB: ============= START OF LOAD BALANCING ============== 17358.8 LDB: ============== END OF LOAD BALANCING =============== 17358.8 SMD 760300 -16.2018 -9.38363 -2.27119 0 -0 16.0456 PRESSURE: 760300 -10900.7 -553.379 79.06 -553.379 -10795.3 -366.64 94.5176 -382.534 -12937.2 GPRESSURE: 760300 1087.74 -429.219 160.041 -325.804 1235.94 -267.991 330.091 -234.478 -851.661 PRESSAVG: 760300 525.173 -91.9819 266.215 -91.9819 634.714 -54.7217 279.873 -67.8898 -1311.99 GPRESSAVG: 760300 531.389 -101.461 274.122 -84.1572 646.237 -59.3505 270.243 -52.6205 -1312.99 ENERGY: 760300 6396.4714 12370.7713 5011.6941 246.8582 -113984.4498 1373.9329 3.0437 0.0000 35110.0539 -53471.6244 307.6125 -88581.6783 -53288.0871 307.6026 -11544.3783 490.6732 455511.6299 -50.7006 -45.1198 LDB: ============= START OF LOAD BALANCING ============== 17361.1 LDB: TIME 17361.1 LOAD: AVG 1.56295 MAX 1.60179 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28413 LDB: TIME 17361.1 LOAD: AVG 1.56295 MAX 1.60179 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28413 LDB: ============== END OF LOAD BALANCING =============== 17361.1 SMD 760400 -16.0839 -9.48174 -2.29864 0 -0 25.2341 PRESSURE: 760400 -12103.6 96.4401 -52.6678 96.4401 -11847.1 -232.911 -36.0443 -246.625 -14154.2 GPRESSURE: 760400 402.497 70.2044 -21.9915 44.0644 280.634 -41.8438 219.009 -160.37 -1815.4 PRESSAVG: 760400 557.618 -148.484 126.452 -148.484 679.69 -70.4552 142.328 -85.8636 -1292.37 GPRESSAVG: 760400 564.614 -146.158 120.287 -146.98 680.454 -58.8544 146.266 -98.0233 -1292.69 ENERGY: 760400 6367.1823 12205.9663 5013.1261 243.7689 -113500.7359 1050.3478 3.5942 0.0000 35166.0698 -53450.6805 308.1032 -88616.7503 -53253.6108 307.9484 -12701.6182 -377.4244 456501.8394 -18.3544 -15.8739 SMD 760500 -16.0285 -9.50913 -2.60053 0 -0 129.761 PRESSURE: 760500 -12340.1 -58.4093 29.0328 -58.4093 -11542.7 -153.701 43.7155 -167.74 -13978.8 GPRESSURE: 760500 498.384 -143.981 71.7902 156.57 758.006 84.4414 108.472 190.262 -1691.03 PRESSAVG: 760500 630.545 -166.315 129.383 -166.315 737.915 -33.9396 143.842 -49.5828 -1251.37 GPRESSAVG: 760500 630.33 -174.836 134.134 -160.812 728.783 -36.7662 146.785 -51.2194 -1247.66 ENERGY: 760500 6409.4131 12301.5468 5025.3217 247.5642 -113699.7752 1113.8917 3.0229 0.0000 35204.0256 -53394.9893 308.4358 -88599.0149 -53211.4950 308.1772 -12620.5549 -144.8795 456347.0323 39.0294 37.1498 SMD 760600 -16.1847 -9.46923 -2.46254 0 -0 81.4768 PRESSURE: 760600 -11286 -205.237 340.477 -205.237 -10984.2 293.607 356.417 282.411 -12911.9 GPRESSURE: 760600 1302.17 -181.277 365.47 -101.482 1232.94 327.214 324.769 278.081 -762.261 PRESSAVG: 760600 627.065 -182.085 101.504 -182.085 753.906 2.64956 116.204 -9.18358 -1327.33 GPRESSAVG: 760600 618.702 -180.241 99.4091 -190.899 755.652 -0.98586 105.988 -11.7212 -1335.17 ENERGY: 760600 6404.8252 12219.5910 5009.5284 258.4803 -113925.5911 1556.1622 1.7404 0.0000 35107.4756 -53367.7880 307.5899 -88475.2636 -53184.2323 308.9069 -11727.3501 590.9512 455408.4046 17.8796 13.0606 SMD 760700 -15.7926 -9.48791 -2.55004 0 -0 111.527 PRESSURE: 760700 -11948 -348.702 288.678 -348.702 -11538.1 -53.2961 297.234 -60.9197 -13296.2 GPRESSURE: 760700 565.032 -362.28 247.419 -355.115 799.948 -141.453 275.534 -124.606 -1394.55 PRESSAVG: 760700 599.096 -257.073 92.0061 -257.073 579.181 -67.5479 106.263 -76.2396 -1192.16 GPRESSAVG: 760700 601.539 -254.646 99.6237 -251.274 578.84 -60.2374 102.506 -75.1337 -1189.14 ENERGY: 760700 6305.6170 12212.8264 5051.1524 242.0529 -113236.3626 1063.7136 1.4227 0.0000 34949.3403 -53410.2372 306.2044 -88359.5774 -53221.3759 307.7702 -12260.7914 -9.8565 456016.5610 -4.6284 -2.9215 SMD 760800 -15.697 -9.5534 -2.70973 0 -0 166.656 PRESSURE: 760800 -12275.8 126.623 248.345 126.623 -11839.2 17.8125 262.379 8.56022 -13117.7 GPRESSURE: 760800 343.476 133.149 187.035 -1.33024 485.275 -27.5077 112.687 -101.769 -1156.98 PRESSAVG: 760800 622.016 -168.409 175.106 -168.409 638.868 -17.2923 186.967 -25.2665 -1226.48 GPRESSAVG: 760800 625.377 -168.51 172.14 -172.995 643.68 -9.4977 200.678 -35.3009 -1231.07 ENERGY: 760800 6386.4146 12294.0805 5001.2535 259.4049 -113590.6092 1089.1432 1.8689 0.0000 35208.2357 -53350.2080 308.4727 -88558.4436 -53165.4704 307.8996 -12410.9135 -109.4110 456268.8860 11.4677 12.6610 SMD 760900 -16.4022 -9.75647 -2.42266 0 -0 66.5814 PRESSURE: 760900 -11752 -290.035 369.795 -290.035 -11650.6 -199.983 387.83 -208.262 -13680.4 GPRESSURE: 760900 556.21 -271.863 244.995 -153.251 380.389 -210.917 410.272 -218.798 -1226.74 PRESSAVG: 760900 699.13 -203.736 253.565 -203.736 629.048 -1.63986 270.928 -9.8718 -1300.49 GPRESSAVG: 760900 695.747 -214.006 251.153 -200.122 627.807 -13.306 264.655 -3.21307 -1298.9 ENERGY: 760900 6379.5898 12250.4462 5045.7679 256.3688 -113863.6079 1290.5644 2.4298 0.0000 35351.7317 -53286.7095 309.7299 -88638.4411 -53093.9459 308.8697 -12360.9965 -96.7154 456787.8430 9.2282 8.2186 SMD 761000 -16.493 -9.5868 -2.66845 0 -0 151.621 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 761000 -11330.6 -247.988 84.082 -247.988 -11127.9 -57.3809 98.5398 -69.4565 -13958.7 GPRESSURE: 761000 729.218 -196.691 23.784 -173.597 892.059 -62.5003 152.326 -202.032 -1623.45 PRESSAVG: 761000 592.218 -185.854 88.1485 -185.854 684.458 -19.484 105.617 -28.224 -1289.68 GPRESSAVG: 761000 588.757 -181.68 86.4544 -182.994 676.995 -26.712 102.721 -29.7999 -1289.15 TIMING: 761000 CPU: 17368.4, 0.0228927/step Wall: 17368.4, 0.0228927/step, 33.3152 hours remaining, 176.097656 MB of memory 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 6360.9835 12256.0760 4983.4294 242.0186 -113504.3601 1152.5932 2.7493 0.0000 35256.8237 -53249.6864 308.8984 -88506.5101 -53061.4164 309.5254 -12139.0652 -0.7257 457299.6058 -4.3348 -7.8006 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 -15.9005 -9.84768 -2.97831 0 -0 258.916 PRESSURE: 761100 -10975.2 -266.043 324.452 -266.043 -10938.2 -314.842 338.06 -340.288 -13244.9 GPRESSURE: 761100 965.435 -99.9369 233.014 -375.887 1190.52 -100.686 154.728 -162.093 -972.03 PRESSAVG: 761100 610.432 -153.977 103.766 -153.977 762.114 -112.826 116.342 -133.968 -1350.7 GPRESSAVG: 761100 615.256 -155.344 101.284 -158.378 763.17 -109.085 117.748 -127.068 -1346.32 ENERGY: 761100 6337.4380 12130.8836 5099.6709 254.1627 -113471.1772 1318.4305 3.4166 0.0000 35037.2852 -53289.8897 306.9749 -88327.1750 -53103.2402 308.0786 -11719.4309 394.6406 456818.7051 7.2833 10.7034 SMD 761200 -16.261 -9.46766 -2.86239 0 -0 218.3 PRESSURE: 761200 -11527.8 -93.7053 264.549 -93.7053 -11711.8 46.6918 273.713 24.2262 -13361.8 GPRESSURE: 761200 367.868 19.089 91.6447 -18.5034 603.922 -99.5641 54.5002 91.5035 -1233.24 PRESSAVG: 761200 645.636 -249.593 101.989 -249.593 640.618 -86.4972 114.665 -109.753 -1246.42 GPRESSAVG: 761200 649.876 -249.435 106.369 -247.205 648.113 -84.0386 119.896 -113.052 -1254.82 ENERGY: 761200 6375.0103 12280.8438 5073.8679 245.1365 -113608.0546 1387.1758 4.0516 0.0000 34978.9781 -53262.9906 306.4641 -88241.9687 -53075.4512 307.7006 -12200.4655 -87.1498 455883.5451 13.2772 14.3889 SMD 761300 -16.7589 -9.75728 -2.39334 0 -0 55.0052 PRESSURE: 761300 -10902 22.2341 263.916 22.2341 -11773.5 -14.6318 277.491 -30.9325 -13774.3 GPRESSURE: 761300 985.824 2.40288 93.8913 -41.2945 593.463 -180.484 227.48 -351.751 -1449.45 PRESSAVG: 761300 642.107 -167.318 69.2107 -167.318 694.218 7.87037 81.1815 -13.5883 -1350.72 GPRESSAVG: 761300 630.483 -155.583 72.0462 -167.666 690.825 3.8397 76.502 -17.3709 -1339.37 ENERGY: 761300 6361.4389 12197.2206 5001.0135 228.5818 -113493.7112 1337.2791 2.7544 0.0000 35123.3986 -53242.0243 307.7294 -88365.4229 -53057.0370 308.2614 -12149.9646 43.2789 456228.4216 -4.7980 -6.0205 SMD 761400 -16.093 -9.52926 -2.79301 0 -0 193.502 PRESSURE: 761400 -11167.2 -11.883 114.786 -11.883 -11600.6 15.1707 123.573 -10.0379 -12781.7 GPRESSURE: 761400 788.375 43.2822 -41.2205 -21.6143 614.986 1.52144 -57.2783 -164.928 -1091.65 PRESSAVG: 761400 654.813 -161.785 -1.37589 -161.785 638.988 144.725 9.51815 123.055 -1330.33 GPRESSAVG: 761400 662.413 -162.187 -7.61553 -158.547 639.221 143.723 14.7514 126.365 -1339.03 ENERGY: 761400 6443.6469 12256.0969 4957.4314 249.5853 -113479.2877 1413.5759 3.5635 0.0000 34847.7407 -53307.6472 305.3142 -88155.3878 -53126.0934 307.7017 -11849.8447 103.9022 454901.9063 -12.1762 -12.4644 SMD 761500 -15.6351 -9.73698 -2.90355 0 -0 231.557 PRESSURE: 761500 -11202.4 28.9261 356.879 28.9261 -11408.5 -133.631 362.417 -162.758 -13045.7 GPRESSURE: 761500 1025.56 -16.4078 211.294 -75.6468 966.559 -21.6259 62.679 -163.633 -1091.73 PRESSAVG: 761500 709.599 -126.722 54.5906 -126.722 684.458 -3.81223 62.206 -31.3646 -1316.4 GPRESSAVG: 761500 708.636 -133.569 60.9307 -130.193 695.619 -5.69951 56.8614 -22.1604 -1320.44 ENERGY: 761500 6320.4268 12205.9676 4994.5324 260.3497 -113650.5641 1323.1752 3.5284 0.0000 35322.1409 -53220.4430 309.4706 -88542.5839 -53035.4819 308.4516 -11885.5656 300.1276 454853.9322 25.8873 27.9396 SMD 761600 -15.7886 -9.39038 -2.49775 0 -0 90.2362 PRESSURE: 761600 -11638.8 -353.183 -52.2935 -353.183 -11522.8 108.419 -50.1648 83.4254 -13121.9 GPRESSURE: 761600 1051.02 88.8969 -6.15008 -186.589 836.084 327.934 -59.8011 142.433 -780.465 PRESSAVG: 761600 689.2 -159.198 14.8098 -159.198 633.61 -45.5074 20.9696 -73.9302 -1378.62 GPRESSAVG: 761600 694.287 -152.176 9.80527 -166.826 634.236 -42.7719 21.6237 -83.6786 -1376.77 ENERGY: 761600 6482.4822 12218.0921 5000.5888 246.5953 -113527.1979 1372.0975 2.5758 0.0000 35003.2617 -53201.5045 306.6768 -88204.7662 -53020.5114 308.2020 -12094.4921 368.8809 455966.5578 -18.6045 -16.0830 SMD 761700 -15.696 -8.96841 -2.12215 0 0 -40.594 PRESSURE: 761700 -12150.9 -232.057 46.9901 -232.057 -11628.8 -249.231 53.2563 -261.307 -14225.6 GPRESSURE: 761700 162.772 -121.528 158.283 -297.147 437.598 -116.776 167.277 -253.384 -1812.37 PRESSAVG: 761700 617.312 -211.401 65.3555 -211.401 734.598 -42.1938 66.2469 -59.3369 -1344.71 GPRESSAVG: 761700 612.314 -209.661 66.1602 -197.776 722.458 -49.5313 63.4499 -51.0101 -1331.9 ENERGY: 761700 6453.6841 12376.7926 5024.1605 250.4364 -113286.4270 1069.2886 2.0610 0.0000 34969.2843 -53140.7195 306.3791 -88110.0038 -52955.5742 308.9708 -12668.4306 -403.9997 457037.6338 2.4006 0.9584 SMD 761800 -15.2878 -9.16904 -2.02668 0 0 -74.1075 PRESSURE: 761800 -11245.4 72.2685 -82.2622 72.2685 -11383.3 -219.89 -71.0983 -236.585 -13644.1 GPRESSURE: 761800 906.99 4.06469 35.0173 -37.1964 918.635 -138.157 26.732 -225.6 -1364.75 PRESSAVG: 761800 524.401 -84.861 -7.04188 -84.861 743.805 27.7317 5.29653 10.7894 -1315.77 GPRESSAVG: 761800 517.968 -82.3378 -12.155 -95.4117 749.431 39.0293 18.9073 3.19887 -1321.79 ENERGY: 761800 6401.7286 12008.9369 5030.3291 256.5706 -113500.4943 1328.6226 2.1921 0.0000 35240.2002 -53231.9141 308.7527 -88472.1143 -53038.6865 308.6570 -12090.9471 153.6246 456755.5804 -15.8546 -18.1291 SMD 761900 -15.9622 -9.21078 -2.62255 0 -0 132.547 PRESSURE: 761900 -12038.7 -434.985 239.363 -434.985 -11547.5 98.0593 249.843 87.0874 -13575.3 GPRESSURE: 761900 409.455 -249.91 409.657 -54.7562 642.909 -54.9714 163.751 28.8704 -1602.2 PRESSAVG: 761900 621.482 -226.444 44.5159 -226.444 807.605 23.2178 52.9915 6.86179 -1431.04 GPRESSAVG: 761900 621.044 -231.253 43.8168 -224.482 809.261 19.3054 43.4386 11.2385 -1431.04 ENERGY: 761900 6419.2524 12305.3986 4997.2899 261.6769 -113655.2121 1341.7549 1.6059 0.0000 35018.4018 -53309.8316 306.8095 -88328.2334 -53121.7269 308.3567 -12387.1796 -183.2770 455859.2579 -0.6498 -0.2449 SMD 762000 -15.6059 -9.28406 -2.89331 0 -0 226.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 762000 -11111.4 -423.789 -32.2909 -423.789 -12028.7 285.656 -21.7398 276.195 -13262.7 GPRESSURE: 762000 773.922 -55.7222 -7.01393 -134.983 413.971 196.028 -107.05 205.542 -1143.81 PRESSAVG: 762000 551.06 -92.4816 77.8511 -92.4816 676.013 47.8367 88.8021 39.6647 -1174.74 GPRESSAVG: 762000 554.466 -86.0401 84.0873 -91.7125 667.958 46.0676 78.1564 37.2818 -1178.88 TIMING: 762000 CPU: 17391.3, 0.0229099/step Wall: 17391.3, 0.0229099/step, 33.3339 hours remaining, 176.097656 MB of memory 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 6502.6261 12230.6796 5022.5056 251.1411 -113485.2301 1233.2274 1.5591 0.0000 34961.2748 -53282.2166 306.3089 -88243.4914 -53104.6131 308.6170 -12134.2780 14.6948 455428.0543 17.4433 14.5156 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 -16.0566 -9.50515 -2.94634 0 -0 244.338 PRESSURE: 762100 -11146.6 -318.404 42.1009 -318.404 -11605.6 88.8569 62.6287 73.3909 -13161.7 GPRESSURE: 762100 935.469 -107.095 93.5381 27.4719 568.633 240.874 126.278 116.041 -1303.04 PRESSAVG: 762100 636.914 -130.965 29.4804 -130.965 620.045 -32.8842 46.3968 -45.6393 -1218.92 GPRESSAVG: 762100 634.94 -136.684 35.4258 -124.934 620.499 -28.69 61.9086 -51.8103 -1215.39 ENERGY: 762100 6398.7462 12201.8785 5031.3577 250.4496 -113604.6412 1301.9765 3.0713 0.0000 35130.6694 -53286.4920 307.7931 -88417.1614 -53097.7948 308.1350 -11971.3272 67.0195 455847.0298 12.6785 13.3513 SMD 762200 -16.1145 -9.22097 -2.85744 0 -0 213.106 PRESSURE: 762200 -11988.2 -264.212 -42.0745 -264.212 -11932.3 -53.2583 -22.8866 -67.296 -13010.1 GPRESSURE: 762200 672.633 -95.4367 84.3815 -171.692 715.963 77.4061 190.724 109.767 -1042.54 PRESSAVG: 762200 668.657 -147.331 102.652 -147.331 641.69 35.7413 122.734 19.4394 -1275.58 GPRESSAVG: 762200 675.96 -146.967 99.0294 -149.825 647.179 37.3278 126.201 16.3637 -1269.24 ENERGY: 762200 6403.9704 12208.4957 5014.0910 245.3483 -113577.7099 1216.9292 2.7593 0.0000 35186.1392 -53299.9768 308.2791 -88486.1160 -53107.2433 308.8941 -12310.2051 115.3521 456259.5903 11.5879 17.9652 SMD 762300 -15.744 -9.4519 -3.02164 0 -0 269.8 PRESSURE: 762300 -11128.7 28.5942 -217.687 28.5942 -11765.2 174.838 -197.67 158.064 -13414.2 GPRESSURE: 762300 1148.47 -2.31633 -54.9175 -70.3617 832.242 1.19023 -89.0123 38.1718 -1024.92 PRESSAVG: 762300 813.243 -58.8302 56.423 -58.8302 609.864 -37.0224 76.5837 -52.1693 -1343.83 GPRESSAVG: 762300 812.601 -68.8122 53.4547 -61.8374 605.545 -45.1853 62.2339 -36.0492 -1343.88 ENERGY: 762300 6476.6543 12326.9309 4961.1068 240.0863 -113855.6730 1503.0733 4.8146 0.0000 35168.2606 -53174.7462 308.1224 -88343.0068 -52986.2953 308.2513 -12102.7025 318.5995 455009.5589 26.4241 24.7546 SMD 762400 -16.0556 -9.40661 -2.85281 0 -0 210.804 PRESSURE: 762400 -11872.6 -115.088 273.781 -115.088 -12102.4 122.346 307.629 107.826 -14429 GPRESSURE: 762400 462.931 -137.433 157.1 -204.257 376.67 -70.0966 379.765 46.7626 -1978.69 PRESSAVG: 762400 769.056 -132.682 100.287 -132.682 670.904 108.604 125.849 93.1138 -1397 GPRESSAVG: 762400 770.154 -126.031 102.306 -131.149 672.952 114.572 130.675 84.817 -1404.93 ENERGY: 762400 6440.8347 12162.8724 5039.7644 255.0852 -113216.6497 976.5195 5.7106 0.0000 35215.4975 -53120.3655 308.5363 -88335.8630 -52930.1064 308.5970 -12801.3192 -379.6970 455718.8760 14.3211 12.7236 SMD 762500 -15.9616 -9.58927 -2.6529 0 -0 141.008 PRESSURE: 762500 -10851.2 -321.627 -118.826 -321.627 -11392.7 -204.561 -89.406 -220.695 -13990.2 GPRESSURE: 762500 1310.36 -227.842 -144.943 -230.423 1112.15 -179.435 63.3386 -18.9279 -1617.39 PRESSAVG: 762500 806.809 -196.543 23.9146 -196.543 721.596 115.01 54.8558 102.488 -1437.07 GPRESSAVG: 762500 800.382 -198.874 24.6076 -195.316 724.956 111.555 59.0758 95.926 -1428.86 ENERGY: 762500 6489.8846 12334.4413 4981.3816 246.3168 -113629.0121 1253.7924 4.6142 0.0000 35162.0634 -53156.5178 308.0681 -88318.5812 -52973.8148 308.9180 -12077.9986 268.3763 455922.8859 30.4464 32.1602 SMD 762600 -15.6974 -9.21588 -2.56114 0 -0 108.784 PRESSURE: 762600 -12102.3 294.337 -132.169 294.337 -12036.4 -229.788 -106.877 -240.965 -13108.2 GPRESSURE: 762600 214.616 203.003 -187.28 351.644 261.434 29.0422 227.507 -34.2159 -1215.31 PRESSAVG: 762600 561.909 -164.252 92.0838 -164.252 703.586 -7.66351 118.61 -21.9695 -1332.86 GPRESSAVG: 762600 559.857 -156.119 87.7319 -171.174 700.713 -4.36778 120.758 -14.8149 -1336.82 ENERGY: 762600 6498.7488 12182.4299 5042.0608 256.3758 -113386.6982 1074.0467 3.9761 0.0000 35088.3559 -53240.7043 307.4224 -88329.0602 -53064.0659 309.1790 -12415.6408 -246.4211 456325.5603 -22.4546 -25.4175 SMD 762700 -15.7449 -9.21183 -2.24624 0 0 -0.960507 PRESSURE: 762700 -12024.7 -487.444 251.595 -487.444 -12726.5 48.4755 282.475 43.8966 -13442.7 GPRESSURE: 762700 401.155 -358.061 159.107 -416.368 -21.2441 89.1196 86.6411 29.2951 -1426.79 PRESSAVG: 762700 662.236 -108.845 90.2555 -108.845 725.234 40.3082 115.156 30.5619 -1333.2 GPRESSAVG: 762700 662.639 -117.659 80.732 -107.844 720.89 39.0196 115.214 34.6171 -1339.69 ENERGY: 762700 6398.2153 12286.9475 5000.5311 245.7350 -113637.1107 1233.5763 4.9410 0.0000 35234.2202 -53232.9443 308.7003 -88467.1645 -53046.6019 308.0434 -12731.3064 -348.9587 456676.0841 18.0884 14.6121 SMD 762800 -15.616 -8.95974 -1.89778 0 0 -122.358 PRESSURE: 762800 -11309.6 -711.513 112.184 -711.513 -11140.7 -128.051 131.172 -130.322 -13791.2 GPRESSURE: 762800 995.191 -622.912 -11.7319 -506.219 1206.87 102.016 9.08871 117.789 -1382.35 PRESSAVG: 762800 623.777 -171.702 -56.4615 -171.702 798.083 -59.5315 -30.1164 -62.0307 -1366.3 GPRESSAVG: 762800 620.851 -164.901 -41.1119 -165.163 797.59 -49.4468 -39.7551 -66.9877 -1362.03 ENERGY: 762800 6361.1018 12262.1106 4958.2831 257.0092 -113955.5956 1441.0335 2.8914 0.0000 35434.8629 -53238.3032 310.4582 -88673.1661 -53043.7300 309.0504 -12080.5100 273.2350 455212.9682 18.5188 18.8021 SMD 762900 -15.9751 -9.09175 -2.23076 0 0 -7.0313 PRESSURE: 762900 -11375.7 -489.674 -136.541 -489.674 -11438.6 -123.236 -122.873 -132.562 -13450.8 GPRESSURE: 762900 582.693 -266.956 -104.947 -78.6771 591.389 -111.864 20.2928 -86.5241 -1455.84 PRESSAVG: 762900 682.72 -153.346 14.8194 -153.346 749.478 -31.1716 29.5013 -35.8011 -1498.26 GPRESSAVG: 762900 675.229 -155.992 16.844 -157.507 751.114 -30.872 37.6022 -26.7874 -1503.26 ENERGY: 762900 6398.7732 12227.5697 5041.9814 260.7439 -113367.3133 1059.3664 2.0562 0.0000 35123.4894 -53253.3330 307.7302 -88376.8224 -53066.2089 309.2345 -12088.3661 -93.9208 456870.5203 -22.0216 -25.6377 SMD 763000 -15.526 -9.49411 -2.32857 0 -0 26.6001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 763000 -11615 -340.203 -217.547 -340.203 -11874 198.419 -203.25 196.187 -13294.8 GPRESSURE: 763000 399.164 -19.0378 -17.3659 -227.734 331.584 110.81 17.5894 23.5915 -1241.98 PRESSAVG: 763000 738.45 -208.197 51.7398 -208.197 638.46 10.0156 66.3752 2.68403 -1409.68 GPRESSAVG: 763000 742.847 -202.338 53.4225 -207.129 636.014 5.44791 61.6934 -8.60554 -1396.3 TIMING: 763000 CPU: 17414.2, 0.022881/step Wall: 17414.2, 0.022881/step, 33.2855 hours remaining, 176.097656 MB of memory 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 6431.4036 12285.6854 5006.5106 226.0551 -113426.5961 1262.7357 2.4606 0.0000 34997.0517 -53214.6935 306.6224 -88211.7452 -53024.1606 308.0025 -12261.2350 -170.4094 457138.9156 -10.9228 -5.8128 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 -15.4314 -9.15607 -2.35659 0 -0 35.9874 PRESSURE: 763100 -11340.2 254.049 44.5277 254.049 -11713.6 208.05 56.6058 201.373 -13540.6 GPRESSURE: 763100 573.309 -6.65908 73.2499 110.371 355.78 218.624 214.068 58.1648 -1429.62 PRESSAVG: 763100 773.044 6.95807 -16.9878 6.95807 669.286 37.3257 -3.82363 33.0712 -1341.57 GPRESSAVG: 763100 777.16 2.34464 -27.8202 4.95765 687.045 41.8077 3.46489 32.3676 -1349.46 ENERGY: 763100 6351.9126 12280.6917 5032.5034 251.7015 -113415.0969 1299.4332 2.0431 0.0000 34936.1876 -53260.6238 306.0891 -88196.8114 -53075.6651 308.1543 -12198.1415 -166.8420 456683.3725 33.5857 38.2497 SMD 763200 -15.5929 -8.93143 -2.12882 0 0 -43.4881 PRESSURE: 763200 -10536.2 -215.391 -10.3875 -215.391 -10685 259.688 12.9323 243.368 -13536.4 GPRESSURE: 763200 1418.18 -273.951 -44.3397 -385.452 1100.64 208.259 16.6405 102.206 -1058.69 PRESSAVG: 763200 540.726 -45.1507 16.8291 -45.1507 731.863 111.105 33.6391 101.165 -1392.03 GPRESSAVG: 763200 549.372 -51.1432 30.0567 -44.4919 717.035 101.325 32.3711 107.682 -1391.6 ENERGY: 763200 6465.9938 12299.3179 4972.5263 243.9474 -113838.0018 1615.3738 4.8919 0.0000 35051.5255 -53184.4251 307.0997 -88235.9507 -52998.5498 308.5775 -11585.8575 486.7112 455809.1556 -39.8141 -41.7305 SMD 763300 -15.8146 -9.0902 -2.13204 0 0 -42.7142 PRESSURE: 763300 -11387.9 -106.095 -127.959 -106.095 -11487.4 344.937 -112.614 326.472 -14406.2 GPRESSURE: 763300 647 -35.037 -92.6149 -76.3775 617.62 192.481 -41.3828 10.8714 -1886.97 PRESSAVG: 763300 622.824 -95.6143 23.2648 -95.6143 761.621 139.239 43.0704 122.844 -1463.35 GPRESSAVG: 763300 623.592 -83.5401 6.54797 -101.115 758.199 138.466 39.9063 116.169 -1461.84 ENERGY: 763300 6423.7615 12233.5584 5020.7993 235.5326 -113352.3201 1137.1288 3.2261 0.0000 35186.9428 -53111.3707 308.2861 -88298.3135 -52929.4074 308.9654 -12427.1285 -207.4513 457571.3933 -26.3026 -26.6848 SMD 763400 -15.5749 -8.99978 -2.40164 0 -0 50.5963 PRESSURE: 763400 -11585 -603.335 -333.519 -603.335 -11558.5 -301.286 -318.983 -312.225 -13803.9 GPRESSURE: 763400 553.099 -348.179 -94.742 -390.314 485.702 -366.155 -71.3842 -159.952 -1583.47 PRESSAVG: 763400 679.53 -181.312 -41.8663 -181.312 748.118 116.893 -26.8322 100.165 -1363.3 GPRESSAVG: 763400 680.892 -179.804 -25.5084 -183.536 750.554 115.289 -22.6145 112.167 -1362.27 ENERGY: 763400 6430.2435 12270.1725 5022.6421 288.2414 -113626.2073 1150.8341 2.6468 0.0000 35364.0315 -53097.3953 309.8376 -88461.4268 -52906.4891 309.5959 -12315.7960 -181.5577 456383.7123 21.4491 23.0594 SMD 763500 -15.4545 -9.25941 -2.81255 0 -0 192.995 PRESSURE: 763500 -11181.8 123.003 52.81 123.003 -11801.3 69.0164 58.7871 66.9936 -13254.4 GPRESSURE: 763500 1044.14 71.6734 36.7567 11.9163 877.564 58.049 45.8679 -56.544 -822.092 PRESSAVG: 763500 664.896 -171.17 56.3146 -171.17 629.672 50.0485 69.9883 41.3302 -1313.37 GPRESSAVG: 763500 650.337 -181.45 51.4313 -157.7 638.327 45.3935 68.283 25.8745 -1321.51 ENERGY: 763500 6547.7644 12271.0526 4980.6106 242.4567 -113720.3424 1461.4747 1.3793 0.0000 35073.4903 -53142.1137 307.2921 -88215.6040 -52960.5627 309.2448 -12079.1489 366.5382 455806.8681 -6.2691 -10.9497 SMD 763600 -15.4154 -9.48595 -2.52383 0 -0 92.3464 PRESSURE: 763600 -11770.8 -117.03 36.6056 -117.03 -11851 -73.1774 45.881 -70.5022 -13929.7 GPRESSURE: 763600 445.339 -66.3672 7.07482 -250.461 475.367 -116.111 139.461 -38.4377 -1407.25 PRESSAVG: 763600 728.214 -76.9791 12.039 -76.9791 682.169 16.6545 19.3102 15.1594 -1347.38 GPRESSAVG: 763600 727.427 -66.9535 9.59527 -84.7272 681.407 19.7448 13.7338 23.9674 -1341.47 ENERGY: 763600 6472.9251 12274.4730 4963.6400 234.6189 -113336.3219 929.2568 1.1369 0.0000 35285.3043 -53174.9667 309.1479 -88460.2710 -52992.9766 308.4294 -12517.1393 -162.1804 456467.6301 21.0005 22.4545 SMD 763700 -15.8712 -9.5444 -2.92123 0 -0 230.055 PRESSURE: 763700 -11309.1 -188.419 116.244 -188.419 -11215.9 88.2883 122.75 78.7857 -13262.6 GPRESSURE: 763700 794.729 -31.5273 -96.4843 -196.411 966.006 13.172 -36.7268 58.6537 -1113.25 PRESSAVG: 763700 658.099 -159.337 54.5744 -159.337 650.269 -0.883211 62.0597 -2.22904 -1329.52 GPRESSAVG: 763700 665.816 -163.255 48.4114 -159.547 637.547 4.12754 67.4955 -5.13155 -1321.88 ENERGY: 763700 6464.8904 12336.0388 5005.3468 252.3579 -113093.8582 964.0001 0.8432 0.0000 34900.5007 -53169.8802 305.7765 -88070.3809 -52988.1433 308.1662 -11929.2176 215.8293 455279.9012 -7.0518 -6.1730 SMD 763800 -15.6146 -9.82964 -2.99023 0 -0 253.679 PRESSURE: 763800 -12432.4 -61.0226 552.703 -61.0226 -12283 -30.2826 558.886 -28.2912 -13581.6 GPRESSURE: 763800 106.153 -220.492 312.207 -32.0971 69.6157 -4.50677 98.089 -37.5425 -1349.73 PRESSAVG: 763800 656.845 -87.0082 134.64 -87.0082 712.998 96.8223 142.016 88.1205 -1270.34 GPRESSAVG: 763800 660.779 -98.0165 141.358 -79.8826 717.675 93.4654 135.318 83.4745 -1277.65 ENERGY: 763800 6507.7125 12236.6295 4968.3627 243.0183 -113239.9771 1024.7270 0.5592 0.0000 35063.1470 -53195.8209 307.2015 -88258.9680 -53013.6698 308.4031 -12765.6463 -391.3213 455687.4493 33.1680 33.6001 SMD 763900 -15.5883 -9.60749 -2.6611 0 -0 138.992 PRESSURE: 763900 -11651.1 126.996 92.4506 126.996 -12177.7 94.5796 107.25 93.7277 -13502.4 GPRESSURE: 763900 631.421 -63.8224 40.1168 -21.2311 539.11 117.366 52.1568 157.621 -1398.15 PRESSAVG: 763900 586.846 -86.6101 54.3348 -86.6101 706.395 147.375 63.6337 148.953 -1307.95 GPRESSAVG: 763900 581.974 -79.6644 46.7773 -93.8626 707.228 145.01 72.2055 156.655 -1311.23 ENERGY: 763900 6425.6139 12081.2608 4989.7772 261.4563 -113207.3461 1029.8563 1.9485 0.0000 35120.4972 -53296.9359 307.7040 -88417.4331 -53108.9549 307.5638 -12443.7152 -75.8713 456032.1988 -4.9028 -7.3431 SMD 764000 -15.9902 -9.65237 -2.76863 0 -0 175.999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 764000 -11327.1 141.141 -105.416 141.141 -11068.5 5.25185 -93.0805 -3.43189 -12836.8 GPRESSURE: 764000 816.687 -137.403 -175.412 -39.7714 1127.15 -52.1499 -240.05 -16.8419 -824.713 PRESSAVG: 764000 568.064 -130.134 121.001 -130.134 721.514 -39.023 133.65 -44.9084 -1284.68 GPRESSAVG: 764000 558.275 -125.156 124.745 -128.553 720.781 -31.1811 130.355 -53.2172 -1285.74 TIMING: 764000 CPU: 17437, 0.0228577/step Wall: 17437, 0.0228577/step, 33.2453 hours remaining, 176.097656 MB of memory 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 6344.5692 12356.4725 4990.2300 240.7669 -113589.5217 1257.1064 2.0939 0.0000 35196.3669 -53201.9158 308.3687 -88398.2827 -53010.9126 308.4914 -11744.1218 373.0397 455247.4162 1.6329 -2.2287 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 -16.0334 -9.89702 -2.76863 0 -0 175.653 PRESSURE: 764100 -11944.1 -41.7421 -95.0027 -41.7421 -11563.5 129.325 -80.6492 113.318 -13541.2 GPRESSURE: 764100 406.125 -205.571 -61.5806 -48.1514 381.779 171.333 -47.3241 -10.9092 -1483.45 PRESSAVG: 764100 690.462 -77.4888 -12.9619 -77.4888 646.447 74.0811 -0.384908 58.8355 -1348.07 GPRESSAVG: 764100 696.613 -76.4202 -11.4168 -78.3803 643.558 71.8736 -1.19087 68.3676 -1350.92 ENERGY: 764100 6421.3674 12168.2409 4999.8356 254.2403 -113157.0985 973.9492 1.8438 0.0000 35143.2946 -53194.3268 307.9037 -88337.6214 -53005.4642 308.6337 -12349.6085 -231.8470 455451.6563 -3.7200 -3.5819 SMD 764200 -15.9818 -9.57842 -2.766 0 -0 174.391 PRESSURE: 764200 -11716.9 -105.64 -32.935 -105.64 -11141.9 245.905 -26.413 237.761 -13133 GPRESSURE: 764200 708.825 -291.27 -57.2515 -24.9211 775.477 233.24 251.147 174.492 -1196.24 PRESSAVG: 764200 557.075 -22.1131 -14.4525 -22.1131 718.146 79.4826 -3.81063 69.6397 -1328.66 GPRESSAVG: 764200 563.727 -34.0801 -18.218 -25.0538 713.806 86.2879 -4.4746 68.7571 -1324.26 ENERGY: 764200 6359.3216 12349.9255 4940.9433 247.7456 -113679.9955 1375.8906 0.7543 0.0000 35162.7375 -53242.6770 308.0740 -88405.4145 -53049.4546 308.7329 -11997.2544 96.0202 454105.2134 -17.8129 -15.5763 LDB: ============= START OF LOAD BALANCING ============== 17450.3 LDB: ============== END OF LOAD BALANCING =============== 17450.3 SMD 764300 -15.675 -9.75447 -2.67995 0 -0 144.151 PRESSURE: 764300 -11334.6 14.598 -255.716 14.598 -11930.2 569.399 -258.991 560.139 -13561.8 GPRESSURE: 764300 803.805 204.439 -111.195 123.936 246.037 282.194 -39.5412 230.987 -1247.72 PRESSAVG: 764300 568.862 -60.7917 7.98576 -60.7917 755.424 99.1929 12.2522 92.316 -1335.86 GPRESSAVG: 764300 552.9 -58.7154 14.2891 -60.4811 773.687 87.5897 23.6969 89.8301 -1336.7 ENERGY: 764300 6368.9534 12116.1205 5038.7495 260.1088 -113246.7060 1032.3159 1.0466 0.0000 35226.7822 -53202.6292 308.6352 -88429.4114 -53012.7602 308.5153 -12275.5115 -65.9590 454626.5343 -3.8581 -3.3696 LDB: ============= START OF LOAD BALANCING ============== 17452.5 LDB: TIME 17452.5 LOAD: AVG 1.55911 MAX 1.6151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28151 LDB: TIME 17452.5 LOAD: AVG 1.55911 MAX 1.6151 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28151 LDB: ============== END OF LOAD BALANCING =============== 17452.5 SMD 764400 -15.4208 -9.66313 -2.86277 0 -0 207.316 PRESSURE: 764400 -11644.6 56.8074 -391.289 56.8074 -12040.8 319.314 -389.588 304.162 -14073.2 GPRESSURE: 764400 276.746 27.0703 -232.904 11.9094 14.5119 53.6462 -332.887 1.30821 -1948.8 PRESSAVG: 764400 612.18 -90.1855 -7.58272 -90.1855 672.277 130.267 -9.32838 116.667 -1244.66 GPRESSAVG: 764400 624.939 -89.0857 0.211705 -80.1488 662.421 125.068 -12.9457 114.49 -1239.25 ENERGY: 764400 6428.3242 12289.7191 5016.3293 251.0902 -113327.6923 967.6899 1.4667 0.0000 35053.1381 -53319.9347 307.1138 -88373.0728 -53131.8616 307.9199 -12586.1874 -552.5133 456035.3073 13.2665 16.0365 SMD 764500 -15.1143 -9.5453 -2.29284 0 -0 8.9782 PRESSURE: 764500 -10927.7 -232.514 28.0324 -232.514 -10809.2 290.335 37.6815 279.479 -13164.9 GPRESSURE: 764500 1321.91 -194.52 52.0342 -315.153 1343.76 173.908 -48.7313 -23.2129 -930.498 PRESSAVG: 764500 585.117 44.6588 -6.45746 44.6588 651.731 92.04 0.0466952 76.753 -1347.83 GPRESSAVG: 764500 597.644 48.8457 -14.6946 30.5594 649.375 96.6987 -5.76365 81.1027 -1345.82 ENERGY: 764500 6378.9709 12028.0817 4973.8538 241.0509 -113437.6130 1189.8091 1.9857 0.0000 35402.9002 -53220.9607 310.1782 -88623.8609 -53028.2571 308.5711 -11633.9648 578.3880 455124.8690 -36.9926 -32.9328 SMD 764600 -15.6224 -9.26837 -2.36 0 -0 31.9614 PRESSURE: 764600 -11190 -283.777 -57.4482 -283.777 -12103.9 174.202 -37.4598 164.978 -13769.2 GPRESSURE: 764600 592.767 -48.0389 -41.0244 71.7464 384.447 287.622 -40.5505 8.10745 -1545.86 PRESSAVG: 764600 518.366 3.55268 60.7884 3.55268 783.038 65.0273 74.2453 57.2706 -1312.73 GPRESSAVG: 764600 518.038 -2.31904 59.0274 13.999 780.61 62.6287 77.3469 56.484 -1315.04 ENERGY: 764600 6358.5111 12379.0374 4987.4637 245.4468 -113284.6499 1124.2155 3.4096 0.0000 35000.2193 -53186.3466 306.6502 -88186.5659 -53001.4490 308.5636 -12354.3837 -189.5501 455940.3811 -3.7767 -5.4654 SMD 764700 -15.518 -9.08142 -1.96106 0 0 -106.977 PRESSURE: 764700 -11441 -216.961 59.6014 -216.961 -11123.8 -7.265 90.9697 -20.2009 -14099.2 GPRESSURE: 764700 920.677 -44.8303 74.3325 -72.4462 940.45 16.7136 68.1649 8.95793 -1636.39 PRESSAVG: 764700 605.229 -20.8951 -46.8072 -20.8951 750.674 138.989 -24.6451 129.998 -1417.59 GPRESSAVG: 764700 586.777 -15.6878 -49.3838 -27.6068 758.728 145.342 -29.9944 126.363 -1424.7 ENERGY: 764700 6365.0748 12177.1750 5012.8125 249.5331 -113697.0385 1442.8650 4.9987 0.0000 35131.9195 -53312.6599 307.8040 -88444.5794 -53125.7036 308.8331 -12221.3247 74.9132 454709.1585 -20.5614 -26.3971 SMD 764800 -15.893 -8.44279 -2.06923 0 0 -69.7467 PRESSURE: 764800 -11980.8 -58.6362 285.555 -58.6362 -11323.9 331.415 301.216 316.82 -13303 GPRESSURE: 764800 619.421 -127.809 180.263 -158.355 849.972 87.946 45.7484 149.468 -995.236 PRESSAVG: 764800 663.758 -47.2956 3.87951 -47.2956 742.016 89.0057 28.0247 74.5799 -1352.9 GPRESSAVG: 764800 670.13 -50.7962 11.0184 -34.1029 737.045 88.2822 39.7461 67.3152 -1354.67 ENERGY: 764800 6302.3917 12296.1160 4972.6738 233.4380 -113540.6238 1177.4736 2.9117 0.0000 35257.9633 -53297.6557 308.9083 -88555.6190 -53103.8005 307.5862 -12202.5492 158.0523 455270.7777 17.6234 17.5023 SMD 764900 -15.3214 -8.63735 -2.25605 0 0 -5.19516 PRESSURE: 764900 -11660.1 125.234 78.0172 125.234 -11173.1 306.722 91.6311 303.815 -13251.9 GPRESSURE: 764900 559.633 108.967 -22.5349 183.672 866.911 194.74 2.51816 95.7735 -900.26 PRESSAVG: 764900 566.552 -39.2148 66.4293 -39.2148 750.695 35.8982 77.9272 25.5505 -1334.64 GPRESSAVG: 764900 562.044 -40.9325 61.9169 -38.4168 753.489 41.9381 68.7902 27.5449 -1325.11 ENERGY: 764900 6405.5802 12159.9647 5022.8872 247.5918 -113455.7864 1090.6939 1.6136 0.0000 35306.7513 -53220.7036 309.3358 -88527.4549 -53032.5142 308.2452 -12028.3935 175.4279 455011.6269 -5.7968 -3.1937 SMD 765000 -15.7909 -9.00881 -2.541 0 -0 93.4493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 765000 -11425.3 -495.636 223.729 -495.636 -11539.7 379.921 235.919 364.718 -13008.8 GPRESSURE: 765000 657.597 -452.982 233.54 -239.381 566.939 159.773 146.308 87.5856 -890.699 PRESSAVG: 765000 751.995 -5.9199 21.861 -5.9199 653.559 189.737 36.1419 181.639 -1387.81 GPRESSAVG: 765000 751.076 -8.84617 18.4389 -12.2895 655.569 182.97 44.616 187.856 -1383.68 TIMING: 765000 CPU: 17459.8, 0.0228023/step Wall: 17459.8, 0.0228023/step, 33.1583 hours remaining, 176.097656 MB of memory 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 6426.1997 12230.2916 4981.2378 232.4111 -113662.9092 1393.1908 2.3417 0.0000 35117.7578 -53279.4788 307.6800 -88397.2365 -53088.3771 308.6850 -11991.2559 111.2793 454877.3198 5.9134 7.6556 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 -15.7639 -8.85276 -2.15145 0 0 -42.225 PRESSURE: 765100 -11775.9 -300.916 159.43 -300.916 -12049.8 341.005 176.154 325.607 -14018.6 GPRESSURE: 765100 443.245 -5.52562 336.683 -70.0964 344.111 219.273 83.8502 138.471 -1612.6 PRESSAVG: 765100 729.464 -134.675 70.0396 -134.675 568.77 -7.81068 83.7217 -21.596 -1285.71 GPRESSAVG: 765100 738.618 -137.21 69.8038 -137.186 568.199 -7.45119 85.014 -25.7767 -1291.4 ENERGY: 765100 6419.8812 12129.8383 4977.3576 269.0035 -113035.6620 852.9935 3.2213 0.0000 35223.8148 -53159.5518 308.6092 -88383.3666 -52970.5392 308.6928 -12614.7768 -275.0809 456341.6375 4.1755 5.1402 SMD 765200 -15.4143 -8.9839 -2.15529 0 0 -41.2378 PRESSURE: 765200 -11582.3 -110.88 -67.4836 -110.88 -11679.6 -123.752 -54.5169 -125.174 -13262.2 GPRESSURE: 765200 640.48 -14.5507 -84.8386 -102.481 789.52 -166.808 -252.577 -220.087 -955.674 PRESSAVG: 765200 826.051 -19.0779 13.9924 -19.0779 520.158 6.60298 28.436 -3.46747 -1389.56 GPRESSAVG: 765200 821.666 -19.05 14.3789 -16.4244 520.897 9.32653 30.9006 3.57802 -1393.39 ENERGY: 765200 6357.8681 12179.2749 4972.8116 237.0948 -113167.5590 988.8691 2.2796 0.0000 35220.7491 -53208.6117 308.5823 -88429.3609 -53017.2092 307.8628 -12174.7010 158.1088 455557.3748 -14.4495 -16.9425 SMD 765300 -15.6361 -9.21828 -2.37627 0 -0 35.1804 PRESSURE: 765300 -11843.6 -316.035 195.399 -316.035 -11598 4.74753 207.176 -0.611697 -13514.2 GPRESSURE: 765300 457.684 -221.368 184.864 -339.384 759.802 -3.53026 150.856 -62.0149 -1467.04 PRESSAVG: 765300 644.481 -78.439 -23.9449 -78.439 715.469 -12.1497 -12.1826 -19.2273 -1313.27 GPRESSAVG: 765300 636.934 -66.8189 -22.3453 -85.1121 720.856 -11.0636 -20.6261 -17.9148 -1311.58 ENERGY: 765300 6396.8202 12133.5101 5001.1466 245.6896 -113221.1635 1037.8449 2.2599 0.0000 35267.1395 -53136.7527 308.9887 -88403.8922 -52947.7404 308.9234 -12318.6116 -83.1863 455498.5162 15.5600 15.4023 SMD 765400 -15.2443 -9.31166 -2.23794 0 0 -13.2203 PRESSURE: 765400 -11180.2 245.444 -208.166 245.444 -11187.9 3.98274 -196.292 -3.69468 -12937.7 GPRESSURE: 765400 1113.92 12.6978 -191.853 176.585 992.879 151.254 -58.9129 5.49239 -959.519 PRESSAVG: 765400 592.845 -47.8645 67.6316 -47.8645 735.191 88.0426 80.2031 81.3809 -1340.7 GPRESSAVG: 765400 602.958 -48.9215 69.6415 -49.9184 722.907 86.6526 84.4332 82.6049 -1342.45 ENERGY: 765400 6395.9619 12113.0468 5009.5423 225.6910 -113528.8013 1379.4065 2.7968 0.0000 35334.8646 -53067.4913 309.5821 -88402.3560 -52881.8714 308.9208 -11768.5907 382.4254 455209.1726 -4.2217 -5.5272 SMD 765500 -15.6536 -8.98692 -2.37712 0 -0 34.7803 PRESSURE: 765500 -11861.2 179.096 -53.5979 179.096 -11711.2 -5.44975 -38.5115 -24.0199 -13350.5 GPRESSURE: 765500 250.928 24.2407 -83.9977 -116.857 479.38 180.278 -94.5821 21.2808 -1502.24 PRESSAVG: 765500 571.381 -48.7637 47.2506 -48.7637 755.534 74.5954 61.9523 58.9191 -1280.93 GPRESSAVG: 765500 562.773 -57.0403 49.3025 -36.9225 758.589 76.1096 48.7007 55.7797 -1278.35 ENERGY: 765500 6437.5830 12351.5248 5024.8741 239.8291 -113238.7871 1125.9854 4.1225 0.0000 35038.2918 -53016.5763 306.9837 -88054.8681 -52842.7921 309.0177 -12307.6571 -257.3095 456778.3606 15.3274 14.3378 SMD 765600 -15.7392 -9.01989 -2.08712 0 0 -66.3092 PRESSURE: 765600 -11251.2 -207.318 -319.615 -207.318 -11825.9 -51.8554 -306.116 -73.0086 -13196.8 GPRESSURE: 765600 766.378 -183.666 -153.994 -335.857 385.228 36.0068 -162.555 -45.9849 -1052.21 PRESSAVG: 765600 662.368 -25.6439 -6.19546 -25.6439 591.432 65.2235 8.97027 46.5969 -1367.93 GPRESSAVG: 765600 664.515 -27.181 -5.20818 -19.5096 592.069 66.5843 22.5327 44.4226 -1364.81 ENERGY: 765600 6420.5806 12163.5124 5030.6526 233.5069 -113373.9647 1199.6960 3.8331 0.0000 35228.8829 -53093.3002 308.6536 -88322.1831 -52909.1557 308.7156 -12091.3047 33.1335 456703.0819 -38.0432 -36.0764 SMD 765700 -16.3028 -9.54839 -2.99338 0 -0 248.17 PRESSURE: 765700 -11784.7 -158.256 213.173 -158.256 -11992.6 88.8637 211.723 58.1553 -13839.5 GPRESSURE: 765700 273.465 -106.145 299.782 -30.2558 367.781 19.5987 282.943 92.7052 -1444.69 PRESSAVG: 765700 649.687 -68.3785 -23.6029 -68.3785 582.081 9.06946 -15.8542 -17.0738 -1224.37 GPRESSAVG: 765700 662.658 -52.103 -25.81 -74.3582 582.225 9.20419 -24.766 -19.1907 -1224.5 ENERGY: 765700 6342.5830 12253.5054 5044.4013 229.6852 -113416.9915 1182.2968 4.1609 0.0000 35190.1001 -53170.2587 308.3138 -88360.3588 -52981.4689 308.4864 -12538.9126 -267.8142 456965.6600 2.4652 6.7959 SMD 765800 -16.2099 -9.45823 -2.78129 0 -0 174.145 PRESSURE: 765800 -11335.7 220.731 126.97 220.731 -11612.5 168.334 125.307 136.173 -13893.9 GPRESSURE: 765800 556.805 -51.1679 203.004 39.9062 921.056 -57.5574 53.2392 -14.9369 -1364.42 PRESSAVG: 765800 607.332 -3.67029 29.8177 -3.67029 690.462 136.21 27.305 105.474 -1323.27 GPRESSAVG: 765800 598.405 -11.3178 25.7974 -8.18856 699.845 133.032 28.7232 113.599 -1324.33 ENERGY: 765800 6358.7005 12267.4527 5038.3673 233.9184 -113535.8696 1237.4557 3.7734 0.0000 35266.0164 -53130.1853 308.9789 -88396.2017 -52939.7273 308.8842 -12280.7038 37.8143 455035.0689 -8.4914 -8.6923 SMD 765900 -15.819 -8.74559 -1.9795 0 0 -104.739 PRESSURE: 765900 -11399.9 -109.341 326.298 -109.341 -11922.6 429.087 340.263 394.427 -13723.2 GPRESSURE: 765900 628.573 -12.3356 170.59 -98.4015 513.597 329.17 241.438 133.078 -1251.17 PRESSAVG: 765900 575.554 19.8536 -31.0403 19.8536 699.525 50.1576 -27.0405 19.0346 -1294.16 GPRESSAVG: 765900 577.325 8.70333 -34.2021 25.396 695.869 52.7149 -25.0576 21.0137 -1296.88 ENERGY: 765900 6414.8432 12271.7478 4962.9139 256.7818 -113593.2256 1201.5017 4.9542 0.0000 35396.6603 -53083.8227 310.1235 -88480.4830 -52894.5781 308.9812 -12348.5640 -36.3334 455282.6796 -6.3596 -7.8947 SMD 766000 -16.317 -8.32046 -1.75544 0 0 -182.925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 766000 -11331.3 347.532 54.3409 347.532 -11986.4 96.5309 72.7197 73.1716 -13759.3 GPRESSURE: 766000 926.505 287.067 -23.9323 306.019 417.596 165.493 -289.399 -2.74281 -1539.4 PRESSAVG: 766000 745.568 -12.0885 -4.52092 -12.0885 681.524 164.832 11.8427 139.814 -1380.23 GPRESSAVG: 766000 741.929 -1.35244 4.13603 -15.0835 681.678 161.654 1.49671 129.16 -1380.63 TIMING: 766000 CPU: 17482.6, 0.0227716/step Wall: 17482.6, 0.0227716/step, 33.1074 hours remaining, 176.097656 MB of memory 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 6435.2284 12243.7820 5033.4194 245.3176 -113296.3602 1096.6365 4.0925 0.0000 35128.3220 -53109.5618 307.7725 -88237.8838 -52923.6876 308.8941 -12359.0040 -65.0996 457059.3363 15.6204 14.3248 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 -15.9728 -8.3241 -1.71672 0 0 -196.721 PRESSURE: 766100 -11875.1 269.742 172.905 269.742 -11995.4 498.048 192.417 464.243 -13512 GPRESSURE: 766100 486.095 22.7175 3.66127 45.7536 375.063 331.594 162.844 161.358 -1429.3 PRESSAVG: 766100 583.029 -43.6482 27.0949 -43.6482 559.258 100.593 44.0444 72.2252 -1304.59 GPRESSAVG: 766100 587.015 -40.8022 18.2641 -44.1054 549.219 97.2269 58.5896 78.6176 -1302.03 ENERGY: 766100 6549.3298 12249.4177 5044.2784 243.8844 -113412.6002 1121.8427 4.7832 0.0000 35194.3917 -53004.6722 308.3514 -88199.0639 -52824.8811 309.1979 -12460.8250 -189.3805 456632.8362 -54.0996 -55.2656 SMD 766200 -16.014 -8.60949 -2.20674 0 0 -26.8408 PRESSURE: 766200 -11739.4 -4.50873 -33.9067 -4.50873 -11263.2 10.6179 -29.8662 -19.1925 -13364.8 GPRESSURE: 766200 713.409 -188.138 -29.326 -60.8003 946.448 -155.69 116.402 -95.1656 -1424.29 PRESSAVG: 766200 607.687 -127.39 -42.2318 -127.39 649.801 60.7371 -30.6966 29.5195 -1253.15 GPRESSAVG: 766200 602.391 -135.024 -36.0012 -126.191 657.017 70.0211 -31.0687 25.7823 -1256.45 ENERGY: 766200 6493.8973 12257.3474 5018.9722 281.0588 -113591.1762 1381.9692 4.2706 0.0000 35096.7005 -53056.9602 307.4955 -88153.6607 -52878.2943 309.1010 -12122.4600 78.5228 455384.5495 1.4476 0.9854 SMD 766300 -15.6566 -8.86198 -2.57824 0 -0 101.869 PRESSURE: 766300 -12117.6 7.98823 161.544 7.98823 -11301.4 97.2692 170.611 64.4146 -13404.5 GPRESSURE: 766300 81.553 89.5731 149.828 26.3411 817.98 -43.9546 98.7902 -71.6357 -1301.72 PRESSAVG: 766300 449.643 -104.636 -90.6878 -104.636 739.817 86.4596 -82.5144 56.9783 -1281.86 GPRESSAVG: 766300 447.326 -112.516 -94.061 -106.428 741.921 85.1145 -77.8101 54.1371 -1278.27 ENERGY: 766300 6380.8321 12228.9000 5103.9005 256.4297 -113351.3283 1225.2455 4.8003 0.0000 35171.5452 -52979.6751 308.1512 -88151.2203 -52794.3526 308.9913 -12274.5222 -134.0626 455854.1579 -30.7988 -29.6735 SMD 766400 -15.8379 -9.41451 -2.66445 0 -0 131.472 PRESSURE: 766400 -11631.4 -128.14 -97.1545 -128.14 -11432.3 160.449 -87.3547 125.876 -13331.5 GPRESSURE: 766400 634.529 16.8249 -72.272 -1.29759 873.576 85.8603 -107.551 42.1196 -1133.01 PRESSAVG: 766400 511.894 -127.984 37.0945 -127.984 721.45 137.693 47.4034 104.877 -1204.92 GPRESSAVG: 766400 513.346 -115.808 35.5201 -121.945 718.634 145.147 36.6001 99.6469 -1202.77 ENERGY: 766400 6335.4193 12252.9967 5047.1849 247.5419 -113540.8155 1403.6550 5.1951 0.0000 35212.2833 -53036.5393 308.5081 -88248.8226 -52853.5889 309.7060 -12131.7174 125.0333 455458.1559 9.4756 9.7376 SMD 766500 -15.7316 -9.17717 -2.7651 0 -0 166.09 PRESSURE: 766500 -11676.7 -310.007 -416.24 -310.007 -11299.3 369.817 -402.431 338.704 -13109.1 GPRESSURE: 766500 534.19 -67.4286 -229.089 -23.3333 1001.88 189.952 -64.4045 153.115 -1051.2 PRESSAVG: 766500 565.317 -124.685 -36.7698 -124.685 691.152 57.9415 -21.6012 27.7238 -1198.7 GPRESSAVG: 766500 566.297 -123.333 -27.1154 -136.494 695.682 55.431 -7.77193 38.4333 -1196.72 ENERGY: 766500 6380.2630 12188.8548 5028.3605 252.7929 -113335.8506 1215.9129 5.5625 0.0000 35300.7179 -52963.3861 309.2829 -88264.1040 -52776.4391 309.2526 -12028.3545 161.6244 455995.5452 19.2580 21.7521 SMD 766600 -15.8837 -9.13304 -2.36418 0 -0 26.4633 PRESSURE: 766600 -11664.4 29.3885 75.039 29.3885 -11306.2 -434.415 94.592 -461.754 -13487.6 GPRESSURE: 766600 507.699 29.5739 125.507 60.1644 1064.06 -222.071 189.893 -277.837 -1172.94 PRESSAVG: 766600 657.831 -84.8106 -70.0727 -84.8106 625.654 74.8918 -54.353 44.5862 -1289.18 GPRESSAVG: 766600 657.092 -89.4887 -77.9951 -79.0816 630.318 67.5935 -56.5661 37.062 -1293.48 ENERGY: 766600 6390.0831 12239.7940 5041.2218 246.5742 -113396.4898 1328.4573 5.6300 0.0000 35165.6279 -52979.1017 308.0994 -88144.7296 -52796.5767 309.1488 -12152.7153 132.9412 455699.3717 -1.8995 -2.0225 SMD 766700 -15.6878 -8.62734 -2.34661 0 -0 20.0117 PRESSURE: 766700 -12115.8 -173.169 336.145 -173.169 -11943.3 -181.27 354.058 -209.705 -13707.3 GPRESSURE: 766700 311.188 -326.028 385.797 -85.6847 655.48 114.937 237.921 145.723 -1410.44 PRESSAVG: 766700 681.198 -123.607 51.1013 -123.607 700.906 20.0318 69.8345 -8.82518 -1292.15 GPRESSAVG: 766700 683.086 -124.396 39.2935 -129.303 689.435 23.5276 54.0625 -2.68153 -1289.77 ENERGY: 766700 6458.9505 12225.6651 5042.0584 269.5058 -113211.9056 1126.3129 4.7773 0.0000 35133.6969 -52950.9388 307.8196 -88084.6357 -52768.4343 308.8003 -12588.7829 -147.9246 457287.8083 29.9843 27.5844 SMD 766800 -15.2445 -8.67157 -1.87888 0 0 -142.821 PRESSURE: 766800 -12065.1 -473.061 -90.5218 -473.061 -11674.2 116.051 -77.1392 88.7164 -13277.7 GPRESSURE: 766800 551.688 -490.344 44.47 -476.206 375.139 178.971 136.674 -159.372 -1238.27 PRESSAVG: 766800 599.318 -160.041 -3.08685 -160.041 643.109 46.2847 14.5143 20.1664 -1156.33 GPRESSAVG: 766800 594.215 -164.193 8.87543 -154.351 636.906 42.8298 18.5717 17.6364 -1164.87 ENERGY: 766800 6409.0292 12354.1860 4977.9398 252.0383 -113315.8593 1130.5216 4.5395 0.0000 35232.3543 -52955.2506 308.6840 -88187.6050 -52768.4253 308.8391 -12339.0046 -103.8153 456642.4095 28.6978 22.0826 SMD 766900 -15.7719 -8.70423 -2.05 0 0 -83.7208 PRESSURE: 766900 -11950.3 -214.77 133.943 -214.77 -11599.3 263.775 141.266 237.621 -13363.3 GPRESSURE: 766900 184.317 -342.724 27.0465 -213.193 294.741 90.3709 159.468 151.639 -1465.02 PRESSAVG: 766900 542.163 -156.092 -22.9861 -156.092 617.104 56.4234 -13.6907 30.2849 -1165.65 GPRESSAVG: 766900 547.119 -154.842 -21.6052 -151.261 613.951 54.1727 3.27565 32.4288 -1159.75 ENERGY: 766900 6448.5701 12273.3503 5057.9914 241.9471 -113234.2726 975.9823 3.6776 0.0000 35219.8349 -53012.9188 308.5743 -88232.7537 -52819.3314 310.1305 -12304.2819 -328.6538 456681.3314 -2.1287 0.4393 SMD 767000 -15.5349 -9.10798 -2.36789 0 -0 26.3652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 767000 -11746.5 -188.356 228.701 -188.356 -11181.9 101.168 230.564 79.7922 -13501.5 GPRESSURE: 767000 481.583 -254.999 28.7959 -200.307 640.978 -29.4916 163.365 119.097 -1414.5 PRESSAVG: 767000 534.623 -124.537 117.12 -124.537 556.392 46.2643 120.924 23.4337 -1125.95 GPRESSAVG: 767000 540.472 -131.152 119.077 -131.409 557.975 38.9811 99.4546 18.8883 -1125.89 TIMING: 767000 CPU: 17505.4, 0.0228116/step Wall: 17505.4, 0.0228116/step, 33.1592 hours remaining, 176.097656 MB of memory 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 6404.4576 12230.9671 5022.1960 246.5690 -113397.2367 1079.4720 2.8522 0.0000 35359.4320 -53051.2909 309.7974 -88410.7229 -52862.1762 308.7117 -12143.2716 -97.3112 455733.2507 -11.6457 -9.1464 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 -15.4244 -8.81477 -2.74224 0 -0 156.064 PRESSURE: 767100 -11372.9 -456.759 33.0409 -456.759 -11271.8 123.306 37.1544 100.215 -13161.5 GPRESSURE: 767100 486.924 -230.587 61.5021 -387.118 862.042 32.4687 -65.0785 -34.4359 -1156.39 PRESSAVG: 767100 695.776 -200.847 95.9799 -200.847 591.389 51.4708 100.415 28.8027 -1249.09 GPRESSAVG: 767100 687.667 -184.049 97.2265 -203.155 595.905 63.2896 107.478 37.6837 -1246.62 ENERGY: 767100 6388.7625 12288.5429 4975.9014 249.4694 -113367.7171 1118.2773 3.0134 0.0000 35304.9937 -53038.7566 309.3204 -88343.7503 -52857.3886 310.0886 -11935.3959 64.1927 455729.4763 12.6911 12.3191 SMD 767200 -15.5495 -8.63621 -2.49721 0 -0 70.5944 PRESSURE: 767200 -11892.8 -337.263 6.14482 -337.263 -11473.9 269.442 17.8849 239.859 -13934.4 GPRESSURE: 767200 443.563 -195.464 -198.656 -205.24 764.071 135.761 -158.442 198.148 -1776.97 PRESSAVG: 767200 671.228 -146.624 10.8515 -146.624 543.515 160.672 18.5549 133.356 -1250.83 GPRESSAVG: 767200 685.334 -153.835 16.8138 -135.033 545.023 163.842 23.7158 119.321 -1249.5 ENERGY: 767200 6417.4810 12310.9238 4979.6247 256.5847 -113485.4979 1283.5824 3.4964 0.0000 35196.9810 -53036.8239 308.3741 -88233.8048 -52860.6533 309.1297 -12433.7179 -189.7782 457120.6225 -12.0276 -6.3800 SMD 767300 -16.0864 -9.10585 -2.45385 0 -0 55.1837 PRESSURE: 767300 -11840.6 -199.392 561.361 -199.392 -11862 155.057 573.475 130.006 -14148.4 GPRESSURE: 767300 550.507 -139.072 296.464 -45.0696 455.199 98.4109 233.647 155.03 -1843.12 PRESSAVG: 767300 722.793 -30.9915 73.035 -30.9915 629.496 31.4729 84.1717 4.56388 -1356.37 GPRESSAVG: 767300 711.307 -30.244 66.0938 -41.2813 636.857 24.5129 78.8339 0.818731 -1353.27 ENERGY: 767300 6406.9186 12232.8629 4980.6435 256.0063 -113488.5045 1009.6593 3.0386 0.0000 35503.5850 -53095.7903 311.0603 -88599.3753 -52906.6112 309.8242 -12616.9901 -279.1374 456414.9524 -1.3614 -1.7011 SMD 767400 -15.9068 -9.39799 -2.68735 0 -0 135.953 PRESSURE: 767400 -11604.9 -235.831 301.807 -235.831 -12281.9 187.476 312.97 164.061 -13572.6 GPRESSURE: 767400 638.253 -141.639 156.654 -93.8925 194.992 244.44 28.6402 345.116 -1261.31 PRESSAVG: 767400 674.461 -65.1085 4.50137 -65.1085 594.01 110.591 18.0657 85.0353 -1263.65 GPRESSAVG: 767400 667.099 -75.7099 8.98751 -54.2982 588.852 112.944 26.5074 99.6852 -1271.77 ENERGY: 767400 6493.9481 12492.1960 4990.3163 238.2454 -113484.5728 1141.6291 3.3043 0.0000 35015.0276 -53109.9061 306.7799 -88124.9337 -52931.9038 309.4728 -12486.4645 -142.6872 456462.9938 1.6064 -5.2742 SMD 767500 -15.3025 -9.68413 -2.63528 0 -0 117.516 PRESSURE: 767500 -11802.2 -182.739 -46.0609 -182.739 -11775.5 208.979 -31.9247 190.488 -12912.2 GPRESSURE: 767500 720.394 -248.747 55.5393 -293.276 802.704 161.331 54.5936 6.8622 -634.204 PRESSAVG: 767500 705.095 -30.1579 77.8279 -30.1579 512.697 83.6545 87.7075 62.5591 -1119.35 GPRESSAVG: 767500 709.835 -21.8701 72.252 -40.1477 511.583 89.1028 84.0159 65.7077 -1120.39 ENERGY: 767500 6433.1954 12202.1894 4977.7006 238.4883 -113471.4531 1268.0437 4.0601 0.0000 35241.3192 -53106.4564 308.7625 -88347.7756 -52922.2817 309.2828 -12163.2804 296.2979 456105.4731 32.8143 33.6763 SMD 767600 -15.4757 -9.54389 -2.42078 0 -0 42.6515 PRESSURE: 767600 -11426.6 -218.565 299.202 -218.565 -11571.1 -34.7465 309.962 -50.7832 -12689.6 GPRESSURE: 767600 542.247 -132.685 146.119 -171.383 769.513 -112.942 377.035 -33.5302 -979.188 PRESSAVG: 767600 585.216 -126.432 -7.12351 -126.432 564.373 55.8332 6.35912 36.297 -1287.67 GPRESSAVG: 767600 584.043 -126.849 -15.214 -117.212 558.928 55.1361 22.3745 31.7335 -1287.05 ENERGY: 767600 6381.6893 12379.9831 4974.4310 219.8836 -113514.2847 1202.6831 3.1972 0.0000 35262.5441 -53089.8732 308.9485 -88352.4173 -52899.5508 309.3898 -11895.7510 110.8571 456211.4216 -46.0256 -48.0264 SMD 767700 -15.7126 -9.3078 -2.4148 0 -0 40.2292 PRESSURE: 767700 -11473.6 -676.88 176.693 -676.88 -11654.3 -167.037 186.55 -188.181 -13166.3 GPRESSURE: 767700 375.574 -275.005 183.129 -513.623 551.666 -163.023 79.1947 -106.491 -1173.48 PRESSAVG: 767700 557.212 -87.4969 65.2582 -87.4969 588.714 27.4299 75.1504 8.8587 -1115.07 GPRESSAVG: 767700 558.294 -89.8884 81.74 -93.9804 601.736 30.0824 62.4311 8.36393 -1117.19 ENERGY: 767700 6472.0001 12324.4662 5049.0949 255.0597 -113383.9763 1166.1920 2.8336 0.0000 35090.5573 -53023.7726 307.4416 -88114.3299 -52830.9140 309.2372 -12098.0597 -82.0813 456478.4087 10.2838 14.2786 SMD 767800 -15.2655 -9.31635 -2.50203 0 -0 70.1843 PRESSURE: 767800 -11972.7 -339.268 90.3115 -339.268 -12033.9 -152.216 95.1178 -176.352 -13539.1 GPRESSURE: 767800 97.108 -318.56 21.1922 -254.102 153.551 -12.7601 59.0813 -64.1964 -1450.47 PRESSAVG: 767800 563.468 -188.159 49.5925 -188.159 589.668 84.663 56.5877 62.8988 -1038.66 GPRESSAVG: 767800 560.322 -185.22 51.2938 -185.156 595.627 87.4049 52.039 67.2377 -1032.09 ENERGY: 767800 6428.6766 12211.5180 5024.4751 265.9755 -113204.9764 980.5870 1.7868 0.0000 35258.7649 -53033.1925 308.9154 -88291.9574 -52847.5231 308.8157 -12515.2488 -399.9378 456770.5406 38.1596 41.2869 SMD 767900 -15.4807 -8.95361 -2.22437 0 0 -26.6215 PRESSURE: 767900 -12221.8 -96.7625 -106.464 -96.7625 -11721.3 187.287 -102.317 167.042 -12887.8 GPRESSURE: 767900 465.459 -142.123 -217.94 -244.055 729.839 136.058 -48.0528 84.635 -878.645 PRESSAVG: 767900 637.801 -145.503 -25.0334 -145.503 472.279 93.3371 -19.3002 68.1913 -1140.4 GPRESSAVG: 767900 640.903 -158.311 -31.6152 -141.991 470.796 81.863 -18.0414 62.6338 -1138.82 ENERGY: 767900 6352.9036 12191.4918 5059.7720 265.0503 -113632.2912 1359.8353 2.1660 0.0000 35366.1885 -53034.8837 309.8565 -88401.0722 -52852.0547 309.2702 -12276.9823 105.5511 455885.7529 -10.1076 -9.0415 SMD 768000 -15.7088 -8.81723 -2.22833 0 0 -25.5928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 768000 -11751.6 -146.713 -293.517 -146.713 -11333.1 -43.3963 -291.265 -60.3985 -13186.6 GPRESSURE: 768000 593.978 18.993 -13.4421 -223.776 1130.27 -70.001 -154.195 23.5823 -1272.97 PRESSAVG: 768000 538.644 -44.8206 -41.8794 -44.8206 581.747 67.8058 -37.1873 44.9831 -1101.95 GPRESSAVG: 768000 538.579 -30.4128 -50.9871 -51.3569 575.396 69.2035 -35.4358 40.3979 -1109.44 TIMING: 768000 CPU: 17528.3, 0.022886/step Wall: 17528.3, 0.022886/step, 33.2611 hours remaining, 176.097656 MB of memory 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 6413.8476 12373.3112 4957.7195 241.7243 -113513.7574 1210.5644 1.1265 0.0000 35229.7005 -53085.7634 308.6607 -88315.4639 -52901.9400 309.2221 -12090.4147 150.4249 456052.7558 6.1484 1.5123 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 -15.5634 -8.90964 -2.21925 0 0 -29.093 PRESSURE: 768100 -11238.2 -5.78054 -302.868 -5.78054 -12106.3 69.2771 -295.368 57.1939 -13149.3 GPRESSURE: 768100 1176.03 2.0708 -211.392 -135.871 639.608 113.398 -204.402 -90.5914 -1254.76 PRESSAVG: 768100 619.539 -0.267438 -84.1939 -0.267438 564.109 63.413 -78.4029 51.7438 -1168.23 GPRESSAVG: 768100 618.091 -2.41855 -82.2985 -0.309717 568.867 57.851 -79.388 55.438 -1166.48 ENERGY: 768100 6340.9607 12218.0529 4993.0509 262.6604 -113808.7784 1432.7379 1.5214 0.0000 35512.7544 -53047.0398 311.1407 -88559.7943 -52858.3193 310.2962 -12164.6261 186.9580 455831.1011 5.1396 6.8251 SMD 768200 -15.5208 -8.89308 -2.5132 0 -0 72.6767 PRESSURE: 768200 -12172.7 -152.177 -169.27 -152.177 -12275.1 30.5941 -159.844 23.637 -13732.2 GPRESSURE: 768200 37.085 -84.9023 -137.85 -197.194 147.999 -14.8331 -238.112 99.3805 -1815.66 PRESSAVG: 768200 566.456 3.43838 36.6259 3.43838 519.156 172.327 44.7013 164.389 -1041.31 GPRESSAVG: 768200 567.107 3.19584 36.4048 9.31267 513.763 173.338 41.7303 160.943 -1048.53 ENERGY: 768200 6365.6100 12360.9644 4958.7221 256.4077 -113441.3476 1192.0086 1.8136 0.0000 35182.3631 -53123.4581 308.2460 -88305.8212 -52939.7874 309.3731 -12726.6401 -543.5262 457910.6731 14.7664 10.7795 LDB: ============= START OF LOAD BALANCING ============== 17541.6 LDB: ============== END OF LOAD BALANCING =============== 17541.6 SMD 768300 -15.4275 -9.17737 -2.53892 0 -0 81.2611 PRESSURE: 768300 -11355.1 37.0056 -144.177 37.0056 -11481.9 241.006 -138.935 235.878 -12777.7 GPRESSURE: 768300 620.429 -55.2009 -213.796 19.4373 879.898 181.098 -85.7892 55.5398 -855.576 PRESSAVG: 768300 607.377 -55.4529 -117.681 -55.4529 599.512 32.2763 -111.047 27.8871 -1199.54 GPRESSAVG: 768300 610.623 -56.2474 -128.603 -64.5981 591.784 29.3852 -94.0389 30.3381 -1197.58 ENERGY: 768300 6383.1541 12089.3976 5026.5946 239.5269 -113597.1381 1410.2022 1.5045 0.0000 35303.9130 -53142.8452 309.3109 -88446.7582 -52956.0782 308.6370 -11871.5801 214.9170 457479.0821 2.4483 1.6106 LDB: ============= START OF LOAD BALANCING ============== 17543.8 LDB: TIME 17543.8 LOAD: AVG 1.56536 MAX 1.60491 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28545 LDB: TIME 17543.8 LOAD: AVG 1.56536 MAX 1.60491 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28545 LDB: ============== END OF LOAD BALANCING =============== 17543.8 SMD 768400 -15.1005 -8.66185 -2.40058 0 -0 32.8573 PRESSURE: 768400 -10823.9 -63.568 -73.1736 -63.568 -11420.9 -4.36842 -63.8568 -9.03011 -13115.1 GPRESSURE: 768400 1047.52 -26.6149 -84.0135 -39.8788 684.342 -40.2802 -125.712 -38.149 -911.381 PRESSAVG: 768400 614.487 -119.802 7.78912 -119.802 617.854 75.7504 13.9457 69.4265 -1152.48 GPRESSAVG: 768400 613.647 -109.014 19.295 -126.473 623.608 75.4167 -0.862772 81.1237 -1150.9 ENERGY: 768400 6380.7869 12328.1311 4998.7602 260.5568 -113445.4940 1420.4601 2.1579 0.0000 34956.3701 -53098.2709 306.2660 -88054.6410 -52917.6223 308.8523 -11786.6522 273.4933 456364.6192 26.6208 28.7838 SMD 768500 -15.3393 -8.7794 -2.21418 0 0 -32.2441 PRESSURE: 768500 -11976.9 -143.755 232.939 -143.755 -11557.8 2.47809 245.306 -5.90635 -13604.1 GPRESSURE: 768500 453.489 -27.6879 39.2273 8.41387 420.286 -83.2807 -80.7688 36.4731 -1319.39 PRESSAVG: 768500 590.489 -4.77133 19.9269 -4.77133 607.04 -22.527 31.6689 -27.9908 -1374.49 GPRESSAVG: 768500 593.052 -14.4946 33.2299 3.48603 612.965 -20.0403 23.4248 -34.7497 -1370.79 ENERGY: 768500 6499.2556 12101.9909 5081.9160 255.2219 -113575.2250 1319.6075 1.1447 0.0000 35242.8089 -53073.2796 308.7756 -88316.0885 -52886.7021 309.1910 -12379.5795 -148.5371 454578.1728 -58.9854 -54.9245 SMD 768600 -15.4086 -8.5701 -2.18882 0 0 -41.4027 PRESSURE: 768600 -11760.5 -189.821 65.1378 -189.821 -11144.7 158.858 75.3204 150.869 -13051.7 GPRESSURE: 768600 828.391 -215.943 -76.6123 -86.3669 981.349 116.138 11.998 6.00007 -879.083 PRESSAVG: 768600 618.737 -44.5937 -21.4242 -44.5937 756.301 54.4993 -13.8618 46.0422 -1345.75 GPRESSAVG: 768600 623.998 -41.0602 -27.2719 -41.1499 757.396 65.1131 -9.23594 45.8073 -1350.72 ENERGY: 768600 6411.6870 12306.6467 5049.1329 271.3691 -113411.1816 1160.4975 1.1626 0.0000 35222.4313 -52988.2546 308.5970 -88210.6859 -52806.8726 308.9941 -11985.6121 310.2192 453527.5598 9.7609 10.2247 SMD 768700 -15.5093 -8.63921 -2.02593 0 0 -98.3382 PRESSURE: 768700 -11643.6 233.112 305.583 233.112 -11954.4 289.949 318.796 279.426 -14082.6 GPRESSURE: 768700 638.93 187.283 269.906 94.1635 535.166 45.6623 278.278 237.326 -1747.29 PRESSAVG: 768700 617.727 -97.8015 97.8987 -97.8015 594.572 159.694 110.021 148.386 -1232.93 GPRESSAVG: 768700 611.271 -106.715 97.5285 -89.6494 590.458 152.366 118.238 143.816 -1222.36 ENERGY: 768700 6375.2264 12304.9253 5005.8759 251.7288 -113111.7275 1092.6449 2.8438 0.0000 35122.4995 -52955.9830 307.7215 -88078.4825 -52765.3691 309.2743 -12560.2065 -191.0660 454204.1860 -6.8774 -6.8781 SMD 768800 -15.1117 -9.40512 -2.73781 0 -0 148.619 PRESSURE: 768800 -11011.7 113.472 128.099 113.472 -11095 -230.465 132.096 -241.573 -13181.7 GPRESSURE: 768800 1211.43 72.7155 173.507 197.518 1252.84 -316.508 23.3666 -68.5644 -1196.08 PRESSAVG: 768800 650.953 -5.88042 16.0786 -5.88042 701.276 33.3755 23.9482 25.497 -1385.28 GPRESSAVG: 768800 645.249 -0.761012 28.0441 -14.6447 695.064 29.895 10.846 32.3565 -1382.5 ENERGY: 768800 6351.9481 12223.1040 4993.6810 236.4101 -113551.3030 1365.6243 1.8264 0.0000 35504.5197 -52874.1894 311.0685 -88378.7092 -52679.9694 309.5721 -11762.7854 422.7276 453321.4912 -11.0164 -14.0626 SMD 768900 -15.058 -9.62319 -3.14378 0 -0 289.304 PRESSURE: 768900 -11484.2 9.86721 59.0407 9.86721 -11675.9 43.6483 61.7417 37.5413 -13514 GPRESSURE: 768900 739.98 94.3066 -11.2241 95.6503 572.446 99.8383 -30.0692 81.2241 -1254.76 PRESSAVG: 768900 708.909 -19.8216 115.227 -19.8216 714.324 44.5212 119.742 34.3881 -1343.58 GPRESSAVG: 768900 710.553 -22.4796 97.711 -26.5808 715.042 50.8129 123.207 28.1698 -1345.25 ENERGY: 768900 6432.0900 12327.2367 5045.2916 253.7023 -113376.3538 1071.6317 1.1034 0.0000 35423.3706 -52821.9274 310.3575 -88245.2980 -52634.8256 310.2830 -12224.6900 19.2210 453035.8878 26.5528 26.7828 SMD 769000 -15.3903 -9.2274 -2.34722 0 -0 12.2359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 769000 -11861 -248.146 -297.253 -248.146 -11663 -294.085 -288.997 -303.183 -13992.6 GPRESSURE: 769000 539.795 -151.714 -160.898 -264.375 750.766 -265.442 -169.704 -250.621 -1711.57 PRESSAVG: 769000 635.555 27.0779 -2.77678 27.0779 706.672 -87.4372 -1.34513 -96.2147 -1355.25 GPRESSAVG: 769000 643.339 24.4329 -5.06655 51.6044 713.051 -94.4392 8.06948 -100.512 -1356.37 TIMING: 769000 CPU: 17551.1, 0.022777/step Wall: 17551.1, 0.022777/step, 33.0962 hours remaining, 176.097656 MB of memory 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 6455.4837 12080.5213 5058.9833 273.0838 -113321.8581 1146.4026 1.1259 0.0000 35456.7992 -52849.4583 310.6504 -88306.2575 -52661.1660 311.0956 -12505.5170 -140.3369 453801.6721 -4.3402 0.0060 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 -16.0526 -8.53548 -1.69391 0 0 -215.07 PRESSURE: 769100 -10502.1 26.2058 -244.734 26.2058 -11654.5 79.2483 -227.903 68.9219 -13102.9 GPRESSURE: 769100 1026.91 -99.9078 -48.5894 63.7817 922.785 -67.6184 -203.171 -13.7513 -900.042 PRESSAVG: 769100 624.899 -33.9784 -61.3868 -33.9784 764.552 -72.9227 -49.1511 -84.8306 -1456.11 GPRESSAVG: 769100 611.879 -28.5631 -62.8743 -43.3867 766.674 -73.4939 -56.1652 -76.0626 -1459.9 ENERGY: 769100 6448.2646 12312.2035 4980.7654 251.9424 -113346.6062 1176.3754 1.6256 0.0000 35245.2412 -52930.1881 308.7969 -88175.4293 -52747.4492 310.4754 -11753.1797 349.8828 454691.6123 -22.2183 -27.1147 SMD 769200 -15.8735 -8.52959 -1.87304 0 0 -153.188 PRESSURE: 769200 -11511.9 70.193 58.3447 70.193 -12117.9 -96.9698 72.8605 -113.178 -14094.7 GPRESSURE: 769200 296.344 -140.424 16.9568 -220.76 304.219 -216.45 132.359 -234.125 -1694.59 PRESSAVG: 769200 672.14 -149.131 -60.5973 -149.131 662.503 -86.2908 -42.84 -98.8533 -1374.67 GPRESSAVG: 769200 675.977 -151.332 -55.4295 -155.61 655.278 -74.2872 -42.6502 -100.64 -1370.41 ENERGY: 769200 6513.3256 12259.5050 4969.4837 260.8736 -113400.7696 1079.2820 1.8930 0.0000 35365.8242 -52950.5826 309.8534 -88316.4068 -52761.2939 309.8736 -12574.8540 -364.6751 453779.8203 -13.3416 -13.0502 SMD 769300 -15.4459 -9.14908 -2.23982 0 0 -26.1179 PRESSURE: 769300 -10834.8 -384.198 511.162 -384.198 -11727.5 220.075 536.001 214.405 -13486 GPRESSURE: 769300 800.425 -207.382 287.012 -350.957 585.795 243.197 187.056 117.696 -1040.15 PRESSAVG: 769300 647.844 -68.3626 65.232 -68.3626 667.835 -48.0448 83.7953 -57.0652 -1302.25 GPRESSAVG: 769300 650.517 -71.5577 67.2077 -58.0248 668.454 -50.5554 73.1784 -55.7777 -1300.1 ENERGY: 769300 6391.2194 12277.6769 4966.5187 264.4736 -113578.4539 1267.9870 3.3922 0.0000 35428.6696 -52978.5164 310.4040 -88407.1860 -52787.7004 310.4761 -12016.1076 115.3570 454584.6911 4.4753 6.2919 SMD 769400 -15.0407 -9.38761 -2.45497 0 -0 48.2762 PRESSURE: 769400 -11407.8 -252.401 378.153 -252.401 -11822.1 -34.8015 398.829 -38.5125 -13617.9 GPRESSURE: 769400 584.267 -302.539 20.538 -262.098 566.862 13.4935 196.2 -51.3824 -1346.33 PRESSAVG: 769400 730.514 -75.7498 71.2635 -75.7498 712.986 -14.9341 93.5786 -18.5753 -1261.25 GPRESSAVG: 769400 733.318 -70.3883 65.8047 -80.6959 710.135 -21.8295 107.596 -19.2926 -1266.15 ENERGY: 769400 6491.8103 12262.4714 5002.9506 260.1978 -113487.5501 1228.8741 3.7753 0.0000 35314.2090 -52923.2616 309.4011 -88237.4706 -52737.7345 310.0259 -12282.6066 -65.0678 454574.3587 60.7490 59.1012 SMD 769500 -15.5771 -9.67744 -2.31155 0 0 -1.89351 PRESSURE: 769500 -11546.2 55.0671 185.229 55.0671 -11498.2 2.08063 206.005 -14.9157 -13256.5 GPRESSURE: 769500 878.927 -124.563 117.971 9.563 680.708 9.91022 140.318 123.7 -832.849 PRESSAVG: 769500 588.918 -45.6615 84.5058 -45.6615 718.813 8.97197 103.812 0.409003 -1323.69 GPRESSAVG: 769500 591.142 -56.1842 85.6137 -47.0327 715.819 18.8762 102.854 -1.30013 -1317.92 ENERGY: 769500 6339.6294 12276.6321 4966.9758 247.8512 -113523.8638 1347.8957 3.6427 0.0000 35434.2136 -52907.0232 310.4525 -88341.2368 -52722.2518 309.6858 -12100.3094 242.2621 455255.6811 -5.3183 -3.6517 SMD 769600 -15.6767 -9.52297 -2.52729 0 -0 72.705 PRESSURE: 769600 -11373.3 -17.5332 423.056 -17.5332 -10946.3 -8.54349 438.728 -26.6541 -13141.2 GPRESSURE: 769600 709.176 135.021 185.928 -111.781 1022.68 104.048 197.335 27.0919 -773.767 PRESSAVG: 769600 670.418 -89.7201 33.505 -89.7201 567.215 -65.312 52.4149 -86.7516 -1206.88 GPRESSAVG: 769600 681.205 -74.5299 42.604 -90.4043 566.859 -78.0451 49.5574 -68.5544 -1214.74 ENERGY: 769600 6376.9604 12333.6770 5011.9797 272.2468 -113397.3912 1294.4478 2.6756 0.0000 35323.0831 -52782.3208 309.4789 -88105.4039 -52592.6434 310.0918 -11820.2473 319.3647 455760.7887 10.2528 11.1068 SMD 769700 -15.1426 -9.40523 -2.34691 0 -0 9.69602 PRESSURE: 769700 -12172.6 -69.3509 258.525 -69.3509 -11478.4 85.335 284.129 73.478 -13743.7 GPRESSURE: 769700 222.872 -174.174 -32.3047 -17.5687 387.489 141.901 95.2823 180.639 -1321.97 PRESSAVG: 769700 647.978 -3.91304 114.599 -3.91304 707.218 12.0682 134.996 -2.9827 -1342.46 GPRESSAVG: 769700 636.839 -13.3326 93.7031 -5.30635 707.621 18.9695 133.782 -24.5556 -1342.74 ENERGY: 769700 6385.0458 12392.3618 4939.9577 262.1143 -113349.7966 1131.7706 3.4982 0.0000 35377.0892 -52857.9590 309.9521 -88235.0481 -52674.9429 309.6768 -12464.8711 -237.2033 456336.9758 4.2462 0.5726 SMD 769800 -15.7764 -9.37311 -2.46975 0 -0 52.0209 PRESSURE: 769800 -11846.8 -108.667 86.2939 -108.667 -11403.1 -186.673 110.133 -191.797 -13827.6 GPRESSURE: 769800 620.918 -219.562 74.1917 -196.033 445.271 -109.469 -0.215906 -191.644 -1253.63 PRESSAVG: 769800 650.031 -28.9597 27.0182 -28.9597 659.38 33.5214 49.5 27.2169 -1351.58 GPRESSAVG: 769800 646.126 -19.671 28.1888 -30.437 661.93 36.9189 50.9152 27.9575 -1345.19 ENERGY: 769800 6448.6772 12286.1116 4996.8827 263.3284 -113256.1798 1193.2000 3.1648 0.0000 35221.8324 -52842.9827 308.5918 -88064.8151 -52658.2052 310.0674 -12359.1736 -62.4815 455705.0933 -14.0559 -12.3794 SMD 769900 -15.9797 -9.57458 -2.56067 0 -0 83.2609 PRESSURE: 769900 -11635.4 -1.50831 -142.789 -1.50831 -11103.4 141.445 -120.239 132.768 -13487.1 GPRESSURE: 769900 450.691 -30.5283 -124.882 -50.362 543.089 39.6225 -146.761 178.989 -1146.21 PRESSAVG: 769900 465.842 -12.6817 29.7656 -12.6817 660.339 -9.58082 51.4827 -17.4361 -1113.85 GPRESSAVG: 769900 466.154 -16.0799 31.0349 -2.59851 655.329 -17.8094 61.4425 -9.11321 -1115.96 ENERGY: 769900 6328.8944 12193.9946 5005.3473 263.5721 -113091.2188 1099.3655 4.0607 0.0000 35350.2137 -52845.7705 309.7166 -88195.9842 -52663.2453 309.4770 -12075.2732 -50.8084 456959.9458 4.1101 1.8420 SMDTITLE: TS CURRENT_POSITION FORCE SMD 770000 -16.0304 -9.2292 -2.74005 0 -0 145.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 770000 -11345.9 32.142 -230.811 32.142 -10908.5 12.5273 -214 1.59968 -12747.9 GPRESSURE: 770000 693.844 -17.1917 -126.915 47.5017 956.288 -244.056 11.5303 -260.965 -767.824 PRESSAVG: 770000 574.472 90.0352 79.8052 90.0352 599.394 0.912145 100.746 -9.35147 -1237.49 GPRESSAVG: 770000 573.933 85.2949 87.3705 75.0039 602.259 0.658045 93.9883 -23.0057 -1243.82 TIMING: 770000 CPU: 17573.9, 0.0228001/step Wall: 17573.9, 0.0228001/step, 33.1235 hours remaining, 176.097656 MB of memory 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 6365.6246 12214.5162 4940.2621 246.7688 -113262.4358 1272.0175 2.0636 0.0000 35451.7798 -52769.4031 310.6064 -88221.1829 -52584.6169 310.1025 -11667.4715 294.1027 457394.1324 -21.2067 -22.5438 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 -15.9021 -9.60124 -2.83201 0 -0 176.826 PRESSURE: 770100 -11252.9 146.089 -20.9142 146.089 -11321.2 -403.315 -1.61627 -421.004 -13010.2 GPRESSURE: 770100 1028.71 164.315 -56.6012 18.4452 603.333 -276.136 -122.736 -254.676 -1116.32 PRESSAVG: 770100 572.368 -13.4597 25.3545 -13.4597 656.842 -24.267 43.1657 -38.1524 -1240.54 GPRESSAVG: 770100 571.183 -17.2575 20.5547 -10.5473 658.389 -10.2234 40.0663 -37.7216 -1231.68 ENERGY: 770100 6325.3022 12258.7179 4996.1938 257.6666 -113250.4764 1288.8418 2.7534 0.0000 35331.2950 -52789.7057 309.5508 -88121.0007 -52604.7579 309.7116 -11861.4315 171.9072 456536.1353 -3.7763 -0.7043 SMD 770200 -15.6222 -9.46614 -2.63148 0 -0 106.818 PRESSURE: 770200 -12135.5 -215.116 88.0657 -215.116 -10859.6 -383.793 105.702 -399.154 -13639.7 GPRESSURE: 770200 370.194 -0.478959 -34.0453 -266.357 907.859 -292.683 -91.8707 -205.759 -1776.69 PRESSAVG: 770200 532.201 -55.7392 -42.7855 -55.7392 723.631 -87.658 -25.8426 -104.195 -1353.69 GPRESSAVG: 770200 534.117 -58.9707 -29.1562 -57.0996 730.747 -99.4304 -27.7006 -98.1996 -1355.27 ENERGY: 770200 6401.7844 12217.1976 4984.3346 238.0164 -113171.7791 1185.9968 2.9082 0.0000 35325.5512 -52815.9898 309.5005 -88141.5410 -52634.3683 309.6497 -12211.5961 -166.2114 456453.8602 -32.6207 -30.1354 SMD 770300 -15.8707 -9.47827 -2.38864 0 -0 22.1099 PRESSURE: 770300 -11463.8 174.159 -73.576 174.159 -11590.9 -209.099 -50.8382 -218.697 -13643.8 GPRESSURE: 770300 659.161 132.222 -15.4787 74.9691 808.029 -173.943 -152.674 -249.08 -1612.12 PRESSAVG: 770300 473.985 -26.7088 55.3095 -26.7088 759.135 32.5857 77.9665 22.4667 -1127.83 GPRESSAVG: 770300 478.501 -24.0031 53.923 -17.8663 754.63 34.1854 79.4232 27.2108 -1123.05 ENERGY: 770300 6384.1970 12243.6821 4957.2828 237.2781 -112974.0825 1063.0758 3.4749 0.0000 35219.3518 -52865.7401 308.5701 -88085.0919 -52679.3092 309.2302 -12232.8316 -48.3096 456341.5167 35.0959 36.6945 SMD 770400 -15.9169 -9.38689 -2.34831 0 -0 7.75044 PRESSURE: 770400 -12269.9 105.016 -31.6287 105.016 -11494.2 -134.773 -1.84356 -138.401 -13746.1 GPRESSURE: 770400 69.2516 105.416 4.05133 -16.2165 631.333 -85.1881 20.0232 -56.7388 -1517.01 PRESSAVG: 770400 523.292 45.8218 71.0482 45.8218 688.288 37.3305 98.0676 29.4899 -1147.09 GPRESSAVG: 770400 520.725 59.0452 63.7304 43.2533 689.912 36.1187 97.9483 22.0567 -1147.85 ENERGY: 770400 6339.1298 12281.4397 4985.7749 241.9394 -113277.1072 1152.5420 4.7678 0.0000 35418.6495 -52852.8640 310.3162 -88271.5136 -52664.9416 310.2342 -12503.4267 -272.1423 456282.6592 21.4973 20.9303 SMD 770500 -15.7127 -9.0273 -2.44001 0 -0 39.2601 PRESSURE: 770500 -11763.9 157.912 -25.3669 157.912 -11183.3 6.20115 -0.532363 -6.26887 -13453.1 GPRESSURE: 770500 477.535 -145.367 37.0353 -6.85969 807.501 -140.557 106.886 -39.2242 -1050.14 PRESSAVG: 770500 475.402 -2.81379 27.1513 -2.81379 728.698 -72.9284 54.8834 -83.3616 -1221.5 GPRESSAVG: 770500 473.674 -15.2874 25.662 -12.8483 730.914 -74.8806 65.9276 -77.0424 -1221.13 ENERGY: 770500 6317.3455 12291.8384 5002.7343 245.9113 -113061.7915 1088.0822 4.0501 0.0000 35296.2725 -52815.5572 309.2440 -88111.8297 -52631.2305 309.9185 -12133.4334 78.2984 456365.3375 -5.8006 -5.5133 SMD 770600 -15.6603 -9.18321 -2.36479 0 -0 12.7821 PRESSURE: 770600 -11837 473.05 -111.999 473.05 -11395.1 -84.0164 -89.7386 -98.8798 -13658.8 GPRESSURE: 770600 644.985 74.1203 87.1679 96.7252 774.346 -100.629 123.542 -44.8636 -1488.71 PRESSAVG: 770600 502.265 104.253 -85.1862 104.253 765.482 -2.54334 -61.0754 -18.1937 -1336.07 GPRESSAVG: 770600 511.571 108.511 -77.4999 110.598 755.482 0.869655 -63.3412 -17.1069 -1346.38 ENERGY: 770600 6391.4554 12345.2431 5016.8813 244.2332 -113253.9961 1190.2456 2.9790 0.0000 35328.4405 -52734.5181 309.5258 -88062.9586 -52549.6919 309.7495 -12296.9582 -23.1265 455845.8265 -22.7751 -26.4426 SMD 770700 -15.8462 -9.4121 -2.45298 0 -0 43.0708 PRESSURE: 770700 -12459.5 79.6532 -359.703 79.6532 -12089.2 53.3027 -336.17 55.7108 -13759.4 GPRESSURE: 770700 385.082 -77.954 43.6837 1.29395 248.727 -8.45141 -27.8395 -155.985 -1642.06 PRESSAVG: 770700 582.07 18.9303 -45.1351 18.9303 691.555 -24.2961 -22.0704 -30.8146 -1325.63 GPRESSAVG: 770700 575.301 28.1673 -42.6702 18.4201 703.733 -27.383 -24.4807 -29.9428 -1328.53 ENERGY: 770700 6479.7945 12268.3288 4987.5369 247.1911 -113428.6137 1290.1393 2.7941 0.0000 35360.7199 -52792.1091 309.8086 -88152.8290 -52607.5566 311.2719 -12769.3686 -336.0844 455907.4049 -17.3349 -16.4985 SMD 770800 -15.8862 -9.33504 -2.62524 0 -0 102.565 PRESSURE: 770800 -11463.9 -3.20077 -203.081 -3.20077 -11818.4 -289.455 -186.924 -293.116 -13502.2 GPRESSURE: 770800 741.83 -37.9948 -22.2446 -11.3559 668.561 -260.465 -328.502 -249.951 -1442.01 PRESSAVG: 770800 592.567 89.4242 1.13158 89.4242 776.174 -113.486 20.9236 -114.062 -1248.74 GPRESSAVG: 770800 591.131 80.5163 2.36049 97.1139 775.958 -112.451 6.37365 -116.164 -1246.7 ENERGY: 770800 6320.1264 12213.6848 4995.0898 226.6363 -113067.7342 995.8996 2.7212 0.0000 35410.4068 -52903.1692 310.2440 -88313.5760 -52714.3726 310.1788 -12261.5070 -10.5391 456440.7745 39.9992 40.1311 SMD 770900 -15.9879 -9.37823 -2.64151 0 -0 107.87 PRESSURE: 770900 -12130.4 -403.966 -50.5681 -403.966 -11567.7 -180.892 -37.8559 -196.425 -12661.9 GPRESSURE: 770900 417.136 -247.86 103.366 -206.801 880.988 -32.0142 -99.3841 -58.9627 -729.213 PRESSAVG: 770900 574.605 -111.831 26.3738 -111.831 614.825 109.037 42.0943 99.2455 -1258.97 GPRESSAVG: 770900 574.671 -107.047 20.4976 -114.005 617.671 105.564 49.7236 91.5151 -1260.01 ENERGY: 770900 6507.3866 12177.7150 5043.9058 230.1316 -113270.3330 1325.5274 2.0889 0.0000 35100.3333 -52883.2444 307.5273 -87983.5776 -52705.7635 309.6228 -12120.0131 189.6372 456091.5722 -23.1799 -22.5566 SMD 771000 -15.9579 -9.34449 -2.40462 0 -0 25.2274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 771000 -11316.4 -245.088 -331.513 -245.088 -11771.1 -152.945 -313.525 -170.124 -12419.2 GPRESSURE: 771000 1135.29 -62.5729 -91.9488 -165.639 1021.04 -49.3577 -3.85762 -106.17 -616.63 PRESSAVG: 771000 479.404 -40.1144 -36.9255 -40.1144 689.846 -76.5453 -21.3075 -92.8037 -1233 GPRESSAVG: 771000 483.319 -51.9447 -29.9071 -30.31 686.134 -69.5993 -26.8316 -79.7132 -1232.07 TIMING: 771000 CPU: 17596.7, 0.0228192/step Wall: 17596.7, 0.0228192/step, 33.1449 hours remaining, 176.097656 MB of memory 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 6396.4464 12161.6213 5051.9612 237.0378 -113567.3211 1355.8237 2.1867 0.0000 35472.8563 -52889.3876 310.7911 -88362.2439 -52701.9595 310.0283 -11835.5555 513.2357 454701.4823 -21.2516 -20.8710 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 -15.8344 -9.63536 -2.45014 0 -0 40.6945 PRESSURE: 771100 -11897.9 25.7766 -206.571 25.7766 -11444.8 -130.261 -197.413 -145.624 -12991.6 GPRESSURE: 771100 288.784 -67.5678 -60.6732 77.8817 845.314 -234.876 -128.086 -10.1263 -1204.53 PRESSAVG: 771100 608.72 -95.2109 92.0461 -95.2109 605.283 75.3636 105.58 57.8129 -1163.78 GPRESSAVG: 771100 603.896 -93.7902 73.9408 -98.6856 598.799 71.443 114.563 53.4317 -1167.54 ENERGY: 771100 6338.9517 12270.3917 4991.9574 239.0287 -113429.0011 1200.0757 1.7597 0.0000 35496.3211 -52890.5151 310.9967 -88386.8362 -52708.5909 310.4774 -12111.4253 -23.4768 455288.0516 16.7398 11.7180 SMD 771200 -15.8037 -9.69825 -2.99184 0 -0 228.532 PRESSURE: 771200 -12135.1 64.0749 23.0806 64.0749 -11275.3 57.1223 33.9862 50.4203 -12831.2 GPRESSURE: 771200 432.213 -59.5598 81.111 -164.311 970.746 15.4551 -26.2903 20.8629 -884.24 PRESSAVG: 771200 448.855 21.7044 -87.2132 21.7044 784.045 -149.365 -76.3284 -161.907 -1238.72 GPRESSAVG: 771200 455.813 19.6314 -74.6275 14.5496 781.267 -147.421 -75.4705 -164.485 -1233.75 ENERGY: 771200 6321.3213 12238.5231 5008.1840 244.0532 -113257.0521 1183.7941 1.7690 0.0000 35376.6682 -52882.7390 309.9484 -88259.4072 -52699.9419 310.6555 -12080.5010 172.9063 455208.9684 -1.9392 1.1114 SMD 771300 -15.7469 -9.78812 -2.58249 0 -0 85.9767 PRESSURE: 771300 -11809.1 227.357 133.5 227.357 -12007.6 -261.264 139.353 -270.462 -13826.6 GPRESSURE: 771300 225.647 121.585 65.2288 298.968 -40.6995 -145.859 -126.561 -204.499 -1771.38 PRESSAVG: 771300 554.995 38.9279 -13.6681 38.9279 675.525 -63.6177 -5.40122 -72.807 -1238.63 GPRESSAVG: 771300 552.229 42.1337 -14.0203 34.8276 680.056 -73.7929 -6.55185 -72.7325 -1237.41 ENERGY: 771300 6347.3188 12341.5657 5005.0440 225.1798 -112884.9209 922.4473 1.4364 0.0000 35226.0320 -52815.8968 308.6286 -88041.9288 -52623.6905 309.6529 -12547.7711 -528.8121 456885.1638 -2.7017 -1.7089 SMD 771400 -16.1245 -9.13318 -2.16724 0 0 -58.6248 PRESSURE: 771400 -11604.4 42.8627 -157.931 42.8627 -11658 107.903 -150.473 93.0893 -14227.6 GPRESSURE: 771400 411.99 31.8319 -214.496 127.314 312.363 93.9715 -62.8003 52.6807 -1976.29 PRESSAVG: 771400 582.047 -35.8631 -40.1536 -35.8631 753.589 -77.1132 -34.316 -89.6617 -1401.61 GPRESSAVG: 771400 579.514 -31.8095 -42.3452 -37.7403 744.854 -65.4971 -42.3133 -88.2518 -1394.67 ENERGY: 771400 6399.8050 12276.7121 5007.1548 246.5542 -112942.7043 908.8058 2.3709 0.0000 35308.1709 -52793.1306 309.3482 -88101.3015 -52610.4323 310.1764 -12496.6552 -417.3124 456896.7442 -21.9926 -23.4337 SMD 771500 -15.7318 -9.33064 -2.33938 0 -0 0.826886 PRESSURE: 771500 -11441.8 -376.224 91.7568 -376.224 -11218.9 20.2224 100.144 12.4744 -13388.4 GPRESSURE: 771500 712.541 -340.508 59.4641 -150.468 837.169 -62.7333 -80.0353 147.793 -1087.57 PRESSAVG: 771500 520.112 -185.641 -18.0103 -185.641 703.042 -35.5415 -12.6237 -46.1015 -1258.3 GPRESSAVG: 771500 520.723 -188.384 -12.2689 -181.398 702.553 -39.106 -2.55153 -49.8931 -1254.93 ENERGY: 771500 6376.1550 12342.4546 5055.5494 266.8029 -113231.4893 1147.2921 1.7760 0.0000 35262.7956 -52778.6638 308.9507 -88041.4593 -52591.0376 309.7747 -12016.3530 154.0474 456503.2896 -11.7153 -10.5506 SMD 771600 -15.8332 -9.56298 -3.03323 0 -0 241.52 PRESSURE: 771600 -11892.1 -66.1919 -73.2408 -66.1919 -11586.8 -19.8865 -59.6887 -27.716 -13557.6 GPRESSURE: 771600 535.879 -82.1412 54.5723 -129.372 626.883 -5.97165 -18.3184 131.388 -1145.46 PRESSAVG: 771600 568.969 -167.899 -21.4623 -167.899 703.465 -31.5688 -12.4828 -37.648 -1281.09 GPRESSAVG: 771600 573.936 -168.739 -23.2245 -171.968 708.893 -31.2706 -13.9584 -29.8119 -1282.93 ENERGY: 771600 6350.5485 12240.5309 5046.6470 266.8318 -113526.2923 1258.8983 2.6337 0.0000 35591.7688 -52768.4334 311.8329 -88360.2022 -52577.8395 310.3009 -12345.5272 5.7673 455824.3795 -2.8851 -0.0337 SMD 771700 -15.9079 -9.31608 -2.8371 0 -0 173.038 PRESSURE: 771700 -11690.8 -107.533 -85.3373 -107.533 -12314.8 -130.003 -71.0275 -146.646 -13170 GPRESSURE: 771700 809.647 -122.337 -158.469 -150.338 355.105 91.9319 -75.9446 -63.426 -905.876 PRESSAVG: 771700 672.534 -167.52 -16.9953 -167.52 598.064 -64.2439 -0.886216 -78.0709 -1217.1 GPRESSAVG: 771700 667.143 -159.726 -16.196 -167.908 602.545 -59.2919 -14.3596 -79.485 -1220.49 ENERGY: 771700 6462.7743 12275.0306 5029.3030 267.7251 -113591.8118 1462.1681 2.4430 0.0000 35377.3621 -52715.0057 309.9544 -88092.3678 -52531.9004 310.6609 -12391.8809 86.2917 454952.7541 17.8328 16.3996 SMD 771800 -15.9724 -9.26679 -2.08778 0 0 -87.6188 PRESSURE: 771800 -11978.4 -54.3231 -49.8854 -54.3231 -11497.8 121.818 -37.7308 108.432 -13103.6 GPRESSURE: 771800 443.757 -110.6 -203.936 -108.825 642.011 173.764 -52.9914 301.052 -1067.52 PRESSAVG: 771800 397.84 -166.657 -89.2047 -166.657 800.592 -55.3376 -74.8864 -70.4867 -1217.06 GPRESSAVG: 771800 395.182 -160.595 -86.5924 -162.568 794.651 -64.8068 -70.0561 -76.9877 -1224.46 ENERGY: 771800 6315.1297 12296.7457 5061.2722 238.3268 -113211.8797 1071.4511 2.7121 0.0000 35475.6598 -52750.5825 310.8157 -88226.2422 -52562.1185 311.1962 -12193.2575 6.0821 455798.7043 -6.2094 -11.5411 SMD 771900 -16.3088 -8.97644 -2.28298 0 0 -20.1551 PRESSURE: 771900 -11792.3 28.7504 -240.634 28.7504 -11612.8 -22.5256 -233.499 -37.52 -13652.9 GPRESSURE: 771900 101.341 -59.2105 -43.7618 -15.0436 454.505 42.3295 -113.209 45.9769 -1400.63 PRESSAVG: 771900 526.773 -14.4177 4.09136 -14.4177 705.847 16.7515 13.9984 0.669477 -1264.76 GPRESSAVG: 771900 520.334 -19.4916 6.09705 -15.3407 710.515 12.7946 25.8692 8.0365 -1264.78 ENERGY: 771900 6369.9843 12351.1982 5042.3207 274.0711 -113465.8642 1228.3946 2.2816 0.0000 35359.6912 -52837.9225 309.7996 -88197.6136 -52650.2898 310.3857 -12352.6764 -281.5940 455750.9921 -10.7117 -11.3100 SMD 772000 -16.0751 -9.1645 -2.48126 0 -0 48.3791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 772000 -11736 160.156 -156.073 160.156 -12023.4 -107.468 -149.274 -124.506 -13628.2 GPRESSURE: 772000 387.813 23.5196 226.189 13.5702 352.602 -78.8366 27.2791 -137.738 -1285.68 PRESSAVG: 772000 580.435 -77.1194 12.0955 -77.1194 769.099 -110.384 19.0633 -127.441 -1296.71 GPRESSAVG: 772000 584.706 -81.1382 6.62154 -83.413 767.574 -94.5406 11.818 -136.475 -1292.56 TIMING: 772000 CPU: 17619.6, 0.0228504/step Wall: 17619.6, 0.0228504/step, 33.1838 hours remaining, 176.097656 MB of memory 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 6395.7312 12243.0629 5017.9744 244.3893 -113345.9714 1248.0738 2.5160 0.0000 35327.6583 -52866.5656 309.5190 -88194.2238 -52681.5657 310.8064 -12462.5162 -181.7549 455875.6903 17.6065 19.9064 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 -16.2263 -9.46777 -2.53822 0 -0 67.8179 PRESSURE: 772100 -11884.3 -57.0056 -64.7086 -57.0056 -11313.7 -103.099 -47.5855 -128.778 -14006.8 GPRESSURE: 772100 227.577 -119.678 176.34 -65.4952 727.31 -60.4793 97.1671 -38.8521 -1726.89 PRESSAVG: 772100 564.722 -114.808 46.9443 -114.808 743.071 -20.3592 56.7521 -43.2087 -1292.46 GPRESSAVG: 772100 566.058 -115.667 33.4996 -110.236 740.868 -20.7672 59.7837 -41.3484 -1291.81 ENERGY: 772100 6441.4502 12374.9810 4994.1118 251.9000 -113261.4022 1032.4197 5.2914 0.0000 35345.4083 -52815.8398 309.6745 -88161.2481 -52624.3170 310.0326 -12401.5967 -257.3350 455689.5575 5.1109 5.0381 SMD 772200 -15.8328 -9.38298 -2.68154 0 -0 117.26 PRESSURE: 772200 -11357.3 157.19 391.918 157.19 -11278.3 -243.138 410.741 -258.98 -13430.5 GPRESSURE: 772200 368.727 -66.5751 472.453 38.7438 529.421 -148.884 423.627 -84.7076 -1583.87 PRESSAVG: 772200 546.446 -181.747 217.998 -181.747 705.985 -43.1858 238.839 -65.1449 -1242.76 GPRESSAVG: 772200 549.01 -175.423 231.379 -168.865 703.178 -41.0174 238.472 -61.0978 -1237.79 ENERGY: 772200 6346.2080 12289.6730 5074.4513 244.3248 -113087.9500 1075.7286 4.6046 0.0000 35194.4995 -52858.4604 308.3523 -88052.9599 -52670.5471 309.4510 -12022.0193 -228.5745 454979.4435 3.2239 4.8007 LDB: ============= START OF LOAD BALANCING ============== 17632.9 LDB: ============== END OF LOAD BALANCING =============== 17632.9 SMD 772300 -16.3203 -9.59985 -2.68833 0 -0 119.271 PRESSURE: 772300 -11364.1 208.381 11.9275 208.381 -10838.5 -252.118 31.8159 -275.183 -12603 GPRESSURE: 772300 1005.41 65.4909 97.9663 53.0344 1073.8 18.3015 105.779 -5.78152 -935.156 PRESSAVG: 772300 532.154 -6.69531 31.9837 -6.69531 601.809 -36.8106 50.3345 -53.4442 -1180.57 GPRESSAVG: 772300 538.512 -7.8846 29.7953 -5.65986 613.354 -43.7837 37.7516 -50.2922 -1180.31 ENERGY: 772300 6323.9506 12279.5942 5046.4534 241.9121 -113440.0844 1454.2164 4.7822 0.0000 35241.3218 -52847.8537 308.7625 -88089.1755 -52664.8596 310.0011 -11601.8537 381.3521 454749.9399 -15.5348 -9.4802 LDB: ============= START OF LOAD BALANCING ============== 17635.2 LDB: TIME 17635.2 LOAD: AVG 1.57992 MAX 1.6564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29761 LDB: TIME 17635.2 LOAD: AVG 1.57992 MAX 1.6564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29761 LDB: ============== END OF LOAD BALANCING =============== 17635.2 SMD 772400 -15.9694 -9.56463 -2.70433 0 -0 124.483 PRESSURE: 772400 -11940.1 -188.468 -107.177 -188.468 -11548.1 -214.573 -95.5423 -244.34 -12765.2 GPRESSURE: 772400 442.605 -71.4118 -113.539 -194.976 716.071 -10.0316 -157 -176.642 -1133.41 PRESSAVG: 772400 511.462 -72.9865 48.6979 -72.9865 680.339 16.3074 62.3474 -10.5525 -1194.72 GPRESSAVG: 772400 508.144 -83.2517 39.8413 -75.9791 676.882 16.7625 74.354 -14.7405 -1201.68 ENERGY: 772400 6417.4554 12360.7081 5055.3749 260.4050 -113534.2036 1430.2389 3.4795 0.0000 35188.4932 -52818.0486 308.2997 -88006.5417 -52629.0027 309.4601 -12084.4572 8.4218 454897.8211 -0.9743 -5.5500 SMD 772500 -16.3771 -9.3468 -2.5215 0 -0 60.6202 PRESSURE: 772500 -12127 -416.972 187.562 -416.972 -11889.5 -469.168 196.736 -487.977 -13507.2 GPRESSURE: 772500 458.178 -261.094 -22.4744 -267.341 392.751 -229.778 202.179 -151.691 -1428.19 PRESSAVG: 772500 557.56 -120.201 45.4568 -120.201 720.343 -68.6448 55.7447 -92.3317 -1183.65 GPRESSAVG: 772500 558.755 -106.199 52.6076 -125.695 717.094 -69.889 45.3333 -86.4255 -1181.73 ENERGY: 772500 6428.5365 12396.2441 5024.3940 248.0777 -113237.9266 1026.9874 2.1866 0.0000 35392.5115 -52718.9887 310.0872 -88111.5002 -52529.9363 310.1149 -12507.8809 -192.4200 456406.3306 31.4176 31.3719 SMD 772600 -16.3828 -9.3029 -2.2223 0 0 -43.6665 PRESSURE: 772600 -11346.8 20.8543 361.36 20.8543 -11018.2 -237.962 371.539 -243.652 -12909.6 GPRESSURE: 772600 908.548 101.54 233.422 207.657 1247.07 -7.05383 412.839 -232.748 -756.334 PRESSAVG: 772600 475.985 -139.607 28.2289 -139.607 836.633 -61.3918 37.6562 -74.2806 -1287.99 GPRESSAVG: 772600 475.07 -151.61 36.4167 -143.434 830.071 -74.3619 39.9957 -71.4376 -1284.36 ENERGY: 772600 6463.4796 12251.7312 5033.7486 257.8779 -113453.1824 1447.6022 0.6792 0.0000 35348.8298 -52649.2339 309.7045 -87998.0636 -52469.9973 310.8312 -11758.1768 466.4265 455419.8832 8.2097 6.9281 SMD 772700 -16.2068 -9.61178 -2.52116 0 -0 59.8081 PRESSURE: 772700 -11855.2 -349.775 225.84 -349.775 -11547.4 -152.776 248.705 -148.226 -13440.2 GPRESSURE: 772700 457.374 -147.657 177.632 -207.206 575.651 133.693 198.269 124.895 -1579.09 PRESSAVG: 772700 503.383 -63.7184 135.682 -63.7184 764.813 -13.8728 154.151 -14.9398 -1331.15 GPRESSAVG: 772700 500.017 -63.7938 127.896 -66.3225 763.172 -6.33166 167.273 -23.7934 -1332.12 ENERGY: 772700 6461.8302 12266.8875 5037.3179 243.6025 -113255.6604 1167.4253 3.2221 0.0000 35483.8803 -52591.4945 310.8877 -88075.3749 -52406.1784 311.2456 -12280.9181 -182.0214 455471.9282 -20.9850 -22.9767 SMD 772800 -16.0136 -9.67644 -2.39046 0 -0 14.0564 PRESSURE: 772800 -11932.3 -247.522 367.405 -247.522 -11533.6 132.07 388.372 134.018 -13502.4 GPRESSURE: 772800 501.809 -92.0097 417.082 -90.1362 639.054 291.219 332.899 171.772 -1506.37 PRESSAVG: 772800 468.58 -88.3209 76.3803 -88.3209 785.097 -51.6272 97.4113 -47.6266 -1240.96 GPRESSAVG: 772800 473.018 -89.4709 79.7702 -82.5229 783.202 -37.3417 98.4971 -45.7806 -1236.29 ENERGY: 772800 6376.3341 12235.5919 5007.0961 226.2549 -113086.3723 1089.3223 2.7375 0.0000 35454.7927 -52694.2427 310.6328 -88149.0354 -52502.9602 310.3091 -12322.7390 -121.8348 455161.4468 4.2374 6.6447 SMD 772900 -16.3178 -9.79191 -2.54388 0 -0 67.004 PRESSURE: 772900 -11862.3 234.975 348.519 234.975 -11294.5 -287.355 359.346 -285.192 -13315.1 GPRESSURE: 772900 430.051 123.738 327.686 223.072 505.73 -144.336 211.957 -104.126 -1379.91 PRESSAVG: 772900 494.428 -94.741 132.407 -94.741 799.684 -22.7044 148.834 -23.0061 -1286.82 GPRESSAVG: 772900 482.628 -85.3317 133.784 -95.2141 812.258 -30.7058 146.496 -35.78 -1290.02 ENERGY: 772900 6323.3731 12329.0423 5046.7929 236.9161 -112991.4990 1086.2931 2.0310 0.0000 35359.4037 -52607.6469 309.7971 -87967.0506 -52415.4854 310.2089 -12157.2840 -148.0428 455089.4782 2.4323 1.6232 SMD 773000 -15.8774 -9.62553 -2.16365 0 0 -65.4306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 773000 -11374.7 -39.1174 -128.748 -39.1174 -11283.3 -609.801 -110.829 -603.956 -12981.2 GPRESSURE: 773000 1086.28 -122.507 -322.442 -212.863 484.61 -249.652 -210.964 -319.932 -1041.04 PRESSAVG: 773000 455.471 -74.0047 118.017 -74.0047 729.877 -34.9064 131.898 -29.0853 -1289.98 GPRESSAVG: 773000 462.39 -79.737 116.773 -74.9004 726.855 -35.7477 130.279 -18.2032 -1300.78 TIMING: 773000 CPU: 17642.6, 0.023048/step Wall: 17642.6, 0.023048/step, 33.4643 hours remaining, 176.097656 MB of memory 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 6405.9108 12338.2623 5070.8321 230.3659 -113268.8923 1249.9426 2.6586 0.0000 35286.0548 -52684.8653 309.1545 -87970.9200 -52500.9365 310.9158 -11879.7523 176.6163 455477.4786 -34.8765 -37.1782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 773000 SMD 773100 -15.9533 -9.59596 -2.34935 0 0 -1.26686 PRESSURE: 773100 -12146 -128.323 187.546 -128.323 -11829.3 187.847 205.737 186.162 -13476.8 GPRESSURE: 773100 132.353 -126.838 45.2433 -133.369 303.302 99.9111 8.54092 -15.6951 -1496.92 PRESSAVG: 773100 358.812 -147.999 -7.3794 -147.999 726.443 -103.358 12.29 -100.254 -1117.79 GPRESSAVG: 773100 366.772 -145.767 -13.7943 -150.257 727.929 -104.249 8.4834 -100.546 -1107.24 ENERGY: 773100 6440.4766 12333.4605 5027.6894 258.2926 -113311.3575 1087.0197 3.5827 0.0000 35407.7937 -52753.0422 310.2211 -88160.8359 -52566.9780 310.0558 -12484.0693 -353.7546 454861.0703 -10.8445 -4.1783 SMD 773200 -15.4337 -9.60843 -2.62204 0 -0 93.1172 PRESSURE: 773200 -11459.3 68.6519 103.228 68.6519 -11335.1 -489.64 112.482 -492.006 -12915.2 GPRESSURE: 773200 794.451 248.578 58.1234 144.946 1062.7 -219.027 42.6391 -326.435 -860.142 PRESSAVG: 773200 452.78 -61.4861 110.925 -61.4861 800.179 -83.792 124.325 -87.8227 -1213.81 GPRESSAVG: 773200 447.564 -71.8544 116.594 -53.9655 804.984 -75.924 122.982 -90.2756 -1219.02 ENERGY: 773200 6423.3110 12343.2157 5037.5864 258.4612 -113363.1981 1355.3260 1.9154 0.0000 35235.6987 -52707.6836 308.7133 -87943.3823 -52520.4799 310.1935 -11903.1574 332.3380 455562.1003 13.0486 11.1771 SMD 773300 -15.5799 -9.22579 -2.5791 0 -0 77.8502 PRESSURE: 773300 -12098.6 -544.91 182.126 -544.91 -11684 -361.297 191.75 -365.786 -13703.2 GPRESSURE: 773300 404.294 -123.199 168.94 -408.574 296.972 -122.113 231.92 -100.729 -1740 PRESSAVG: 773300 586.192 -145.172 91.5765 -145.172 639.925 -167.966 100.664 -170.392 -1248.45 GPRESSAVG: 773300 585.707 -140.204 94.8675 -148.889 633.142 -164.672 105.726 -173.891 -1244.71 ENERGY: 773300 6446.6474 12213.0613 4966.8695 238.1618 -113158.4119 1178.4340 2.1241 0.0000 35320.1699 -52792.9440 309.4534 -88113.1139 -52605.0798 309.2455 -12495.2648 -346.2442 457158.7765 -7.4432 -8.6191 SMD 773400 -15.8519 -9.02642 -2.09067 0 0 -92.1741 PRESSURE: 773400 -11535.2 -107.087 152.155 -107.087 -11657.3 -343.44 172.038 -342.984 -13658.8 GPRESSURE: 773400 573.821 -94.4965 153.894 -97.2053 315.118 -206.745 192.472 -136.6 -1644.71 PRESSAVG: 773400 510.625 -74.1445 156.507 -74.1445 705.502 -131.271 170.985 -132.473 -1203.95 GPRESSAVG: 773400 510.608 -62.5767 161.489 -76.1645 705.379 -135.601 171.473 -129.193 -1205.05 ENERGY: 773400 6400.3957 12319.8246 4992.9765 238.7562 -113042.4021 1146.0845 2.3725 0.0000 35241.5119 -52700.4803 308.7642 -87941.9922 -52518.8589 309.3792 -12283.7767 -251.9239 457001.0192 4.0576 3.6461 SMD 773500 -16.0355 -8.66279 -1.88122 0 0 -165.284 PRESSURE: 773500 -11263 83.4362 110.779 83.4362 -11179.5 -16.5429 132.63 -11.5086 -13462.8 GPRESSURE: 773500 828.288 -112.52 293.718 -43.6978 1102.53 94.4654 159.636 -94.6839 -1313.24 PRESSAVG: 773500 591.339 -64.5339 225.494 -64.5339 666.955 -146.471 247.243 -141.897 -1226.56 GPRESSAVG: 773500 594.438 -70.1513 210.461 -60.0422 654.773 -158.256 248.546 -141.829 -1223.78 ENERGY: 773500 6440.2111 12258.3555 5029.0004 244.9694 -113148.7364 1237.2022 2.4976 0.0000 35267.9318 -52668.5683 308.9957 -87936.5001 -52478.6101 310.5874 -11968.4281 205.8617 455473.4374 10.5769 8.4753 SMD 773600 -15.9842 -9.1895 -1.7999 0 0 -193.881 PRESSURE: 773600 -11632.1 37.3169 247.131 37.3169 -11203.9 -134.075 263.816 -128.701 -13569.1 GPRESSURE: 773600 407.668 -83.1351 263.127 -161.496 825.101 -108.433 388.88 -49.9135 -1606.73 PRESSAVG: 773600 549.32 -82.744 223.871 -82.744 752.035 -16.1944 242.583 -15.3937 -1428.69 GPRESSAVG: 773600 548.524 -82.8029 232.741 -85.933 758.143 -12.5268 250.088 -9.88198 -1431.28 ENERGY: 773600 6489.8277 12309.9539 5033.4401 251.9318 -113216.8101 1014.3240 3.3369 0.0000 35528.8000 -52585.1958 311.2812 -88113.9957 -52408.9658 310.9780 -12135.0380 -124.6547 455208.4024 -42.4463 -41.5384 SMD 773700 -15.6249 -9.26414 -2.79005 0 -0 149.746 PRESSURE: 773700 -11262 121.636 318.563 121.636 -11521 -286.737 332.842 -281.502 -13549.2 GPRESSURE: 773700 635.992 14.5983 208.916 -45.4518 491.706 -315.426 86.7929 -45.6368 -1374.39 PRESSAVG: 773700 695.191 11.8474 195.305 11.8474 703.211 8.94487 210.727 15.6045 -1228.21 GPRESSAVG: 773700 695.775 9.81826 186.581 11.718 708.952 14.8005 195.227 7.05137 -1233.8 ENERGY: 773700 6454.1477 12314.0764 5020.7228 251.9785 -113197.5380 1140.2765 3.4044 0.0000 35450.8561 -52562.0755 310.5984 -88012.9316 -52374.6749 311.5156 -12110.7081 -82.2299 454507.6705 56.7310 56.9771 SMD 773800 -15.8165 -9.34009 -2.95155 0 -0 205.502 PRESSURE: 773800 -11621.8 -72.5121 383.63 -72.5121 -10945.7 50.2222 396.298 48.1949 -13764.1 GPRESSURE: 773800 854.676 -48.3622 133.137 30.7291 858.456 243.549 287.98 265.529 -1623.35 PRESSAVG: 773800 606.858 -36.3686 186.836 -36.3686 641.631 98.7977 200.029 98.8729 -1278.99 GPRESSAVG: 773800 604.096 -44.1798 196.134 -30.7859 639.626 94.7958 197.875 108.521 -1272.48 ENERGY: 773800 6256.2212 12594.3075 5027.4006 233.7561 -113185.6670 1006.1507 2.0887 0.0000 35488.1383 -52577.6040 310.9250 -88065.7422 -52388.6995 311.3864 -12110.5236 29.9278 454844.6868 -10.1652 -9.5875 SMD 773900 -15.8339 -9.56341 -2.57029 0 -0 72.7064 PRESSURE: 773900 -11913.8 157.452 234.635 157.452 -11274.3 7.10122 245.741 6.52445 -13674.4 GPRESSURE: 773900 755.33 77.1265 173.661 17.0293 1159.52 187.362 239.551 215.706 -1209.51 PRESSAVG: 773900 671.886 2.16471 111.715 2.16471 584 70.998 124.459 70.5891 -1262 GPRESSAVG: 773900 682.581 8.31962 113.667 -12.172 584.786 69.4474 123.897 66.3719 -1263.75 ENERGY: 773900 6473.8556 12256.7812 5004.4972 262.7706 -113413.5922 1200.2938 1.6848 0.0000 35633.4071 -52580.3019 312.1978 -88213.7090 -52396.0688 311.5519 -12287.4868 235.1132 454261.4020 -2.0393 1.2045 SMD 774000 -16.0876 -9.17275 -2.62534 0 -0 91.4818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 774000 -12031.4 -44.7823 325.873 -44.7823 -11569.2 333.675 337.878 327.303 -13772 GPRESSURE: 774000 617.675 -239.139 312.327 -20.803 1000.71 22.2808 266.776 250.856 -1460.6 PRESSAVG: 774000 689.822 -49.2281 281.035 -49.2281 721.738 75.9988 291.525 73.5686 -1325.55 GPRESSAVG: 774000 682.085 -60.1846 273.554 -39.2551 724.283 73.8203 299.179 69.8855 -1328.24 TIMING: 774000 CPU: 17665.5, 0.0228728/step Wall: 17665.5, 0.0228728/step, 33.2037 hours remaining, 176.097656 MB of memory 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 6536.1034 12358.8531 5062.0048 260.1175 -113400.3413 1148.8958 2.0113 0.0000 35486.2962 -52546.0593 310.9089 -88032.3554 -52363.2882 311.0499 -12457.5204 52.5956 455897.5784 28.6703 26.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 774000 SMD 774100 -16.1941 -9.28018 -2.39306 0 -0 10.4421 PRESSURE: 774100 -11812.5 254.68 454.327 254.68 -12191.4 35.9308 469.518 26.7416 -13966.2 GPRESSURE: 774100 440.438 -25.3001 280.15 96.8298 395.766 -46.0783 343.068 -62.7192 -1451.35 PRESSAVG: 774100 710.653 -156.144 174.034 -156.144 656.094 69.9815 189.274 59.1753 -1356.66 GPRESSAVG: 774100 700.184 -148.473 179.747 -162.376 658.597 60.0559 181.47 67.6709 -1362.53 ENERGY: 774100 6438.8341 12323.0829 4977.6565 241.3010 -113409.8149 1339.5326 2.9463 0.0000 35592.2262 -52494.2355 311.8369 -88086.4616 -52303.7872 311.4724 -12656.6945 -205.0487 455959.5713 3.3639 -1.2497 SMD 774200 -16.12 -9.2546 -2.33621 0 0 -9.65582 PRESSURE: 774200 -11578.4 230.556 285.431 230.556 -11632.2 79.8518 305.462 76.0997 -13303.9 GPRESSURE: 774200 448.872 -92.9219 214.463 -236.36 557.908 188.325 137.511 144.862 -1424.5 PRESSAVG: 774200 582.26 -106.983 267.946 -106.983 704.904 64.5309 285.192 56.0484 -1342.47 GPRESSAVG: 774200 582.769 -100.084 267.429 -113.831 693.294 74.1975 297.403 51.8619 -1342.1 ENERGY: 774200 6439.6929 12319.9997 5034.6815 243.8434 -113179.4209 1144.5056 3.3434 0.0000 35452.5013 -52540.8532 310.6128 -87993.3545 -52346.6412 310.7437 -12171.5254 -139.2405 457275.6330 -18.4370 -22.0123 SMD 774300 -16.4448 -9.37432 -2.42343 0 -0 20.2976 PRESSURE: 774300 -11149.7 -77.7198 590.029 -77.7198 -11542.7 167.025 610.613 164.399 -13351.7 GPRESSURE: 774300 515.292 -98.4352 391.689 -137.801 769.978 153.006 266.709 146.69 -1407.58 PRESSAVG: 774300 579.074 -116.3 112.222 -116.3 609.279 31.5695 130.166 24.9639 -1177.65 GPRESSAVG: 774300 583.606 -104.005 112.22 -112.599 612.401 36.5653 123.503 28.7531 -1183.5 ENERGY: 774300 6459.3842 12325.6808 5043.7504 246.4249 -113206.0817 1248.0075 2.7446 0.0000 35311.1303 -52568.9590 309.3742 -87880.0893 -52382.5093 310.6151 -12014.6811 -40.7687 456336.2588 3.5672 4.1698 SMD 774400 -16.0311 -9.44353 -2.48287 0 -0 40.6009 PRESSURE: 774400 -11353.8 -11.4902 241.864 -11.4902 -11732.1 459.016 260.415 462.735 -13537.9 GPRESSURE: 774400 708.522 196.871 180.686 156.297 655.909 364.548 109.258 333.07 -1268.89 PRESSAVG: 774400 566.823 -64.6468 258.394 -64.6468 686.852 48.0627 279.275 51.8234 -1320.64 GPRESSAVG: 774400 572.497 -84.4491 262.503 -47.2674 690.205 46.897 279.323 52.7082 -1311.01 ENERGY: 774400 6528.9023 12200.0000 5063.3268 267.3761 -113261.9946 1259.5021 3.9206 0.0000 35367.1127 -52571.8539 309.8646 -87938.9666 -52390.6327 311.1340 -12207.9190 31.8475 455711.4433 -22.3212 -16.1041 SMD 774500 -15.627 -9.50312 -2.78714 0 -0 145.954 PRESSURE: 774500 -11515.8 -240.42 314.892 -240.42 -11222.9 43.4039 327.344 43.4849 -12975.4 GPRESSURE: 774500 533.203 -161.026 56.5336 -137.962 821.214 -34.3505 112.375 -13.1088 -839.502 PRESSAVG: 774500 615.331 -61.9489 267.343 -61.9489 787.032 79.6051 282.532 81.9169 -1358.67 GPRESSAVG: 774500 613.118 -60.8738 259.449 -75.5838 790.302 77.5655 295.248 70.5623 -1360.52 ENERGY: 774500 6421.4328 12460.6119 5047.3451 240.4599 -113288.1371 1242.0061 2.5117 0.0000 35361.8885 -52511.8812 309.8189 -87873.7697 -52323.9772 310.8127 -11904.6823 171.6382 456111.8910 14.5632 14.3015 SMD 774600 -15.9349 -9.65048 -2.63685 0 -0 93.3961 PRESSURE: 774600 -11527.8 -574.647 498.682 -574.647 -11595.5 85.9698 508.27 80.668 -13025.7 GPRESSURE: 774600 635.76 -311.496 198.706 -240.53 849.396 108.787 311.222 -53.0619 -810.696 PRESSAVG: 774600 533.213 5.69463 174.794 5.69463 614.067 104.178 185.746 101.747 -1097.12 GPRESSAVG: 774600 528.424 8.22195 179.709 12.2481 618.288 110.497 178.538 103.895 -1092.06 ENERGY: 774600 6495.1646 12287.3238 5091.3387 257.1923 -113318.0391 1245.7140 2.2765 0.0000 35412.6938 -52526.3355 310.2640 -87939.0293 -52341.0922 311.2388 -12049.6576 224.8199 455735.3534 16.7208 18.2173 SMD 774700 -16.3216 -9.34725 -2.17997 0 0 -65.6672 PRESSURE: 774700 -11955.4 71.9866 341.144 71.9866 -11474.2 125.173 354.335 124.377 -13686.9 GPRESSURE: 774700 254.818 231.813 176.032 176.783 908.88 179.947 440.976 102.229 -1324.32 PRESSAVG: 774700 511.848 -55.2716 264.949 -55.2716 780.146 -5.96661 276.713 -6.46366 -1242.2 GPRESSAVG: 774700 520.826 -57.8594 252.154 -58.3423 768.886 -0.509453 273.622 -7.82308 -1239.88 ENERGY: 774700 6391.6550 12443.0897 5101.2530 265.1626 -113603.2165 1307.4405 3.6756 0.0000 35513.0981 -52577.8419 311.1437 -88090.9401 -52386.3987 311.1871 -12372.1760 -53.5410 454926.5670 16.5992 16.6094 SMD 774800 -16.2689 -9.14458 -2.24887 0 0 -42.0796 PRESSURE: 774800 -12195.7 -487.29 518.917 -487.29 -12077.8 -162.47 538.248 -165.957 -13486.6 GPRESSURE: 774800 349.293 -112.892 314.69 -97.5204 460.574 -85.6971 532.763 -143.395 -1078.14 PRESSAVG: 774800 535.858 -23.8883 330.28 -23.8883 750.569 143.088 346.737 140.463 -1216.06 GPRESSAVG: 774800 532.399 -21.7573 340.327 -21.3761 748.543 134.352 348.151 142.804 -1217.44 ENERGY: 774800 6435.5999 12315.6521 5017.6321 253.2570 -113365.9580 1122.1227 5.5228 0.0000 35563.1112 -52653.0601 311.5819 -88216.1714 -52467.3948 311.7155 -12586.7375 -89.4258 455656.0088 23.4564 21.1679 SMD 774900 -15.9147 -9.33308 -2.41389 0 -0 14.8993 PRESSURE: 774900 -11115.5 -73.5701 276.23 -73.5701 -11155.3 300.882 291.284 299.529 -13435.4 GPRESSURE: 774900 1008.22 174.247 75.5745 8.1931 994.044 244.185 -30.9739 359.786 -1289 PRESSAVG: 774900 591.301 -75.6779 285.16 -75.6779 724.229 106.522 303.109 100.932 -1264.34 GPRESSAVG: 774900 597.944 -69.2508 279.675 -77.8626 721.124 112.003 304.162 102.117 -1274.38 ENERGY: 774900 6437.5014 12386.7874 5077.0582 259.8227 -113470.6098 1300.8974 4.6662 0.0000 35425.3915 -52578.4849 310.3752 -88003.8764 -52395.1365 310.8306 -11902.0496 237.7547 454451.5482 17.0637 14.8963 SMD 775000 -15.9795 -9.53325 -2.62117 0 -0 86.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 775000 -11217.9 -291.855 203.325 -291.855 -11449.6 93.3126 216.844 90.4244 -13692.9 GPRESSURE: 775000 842.185 -94.0268 181.976 -2.50284 681.669 106.503 -135.401 201.059 -1595.17 PRESSAVG: 775000 663.063 -20.5972 82.0598 -20.5972 548.353 23.2606 97.4814 20.7578 -1317.23 GPRESSAVG: 775000 657.291 -31.3737 92.4653 -20.7361 550.295 22.0839 88.8082 25.579 -1315.23 TIMING: 775000 CPU: 17688.3, 0.0228324/step Wall: 17688.3, 0.0228324/step, 33.1387 hours remaining, 176.097656 MB of memory 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 6350.6415 12402.9357 5040.7620 258.5641 -113322.6476 1104.1070 4.0709 0.0000 35591.2563 -52570.3102 311.8285 -88161.5665 -52386.4961 311.2394 -12120.1449 -23.7723 455516.9581 -35.2706 -35.8804 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 -15.5325 -9.86383 -2.93469 0 -0 195.128 PRESSURE: 775100 -11810.4 161.214 278.129 161.214 -11545.8 239.603 287.703 233.97 -12983.1 GPRESSURE: 775100 593.73 -29.3195 -75.6935 191.064 661.726 174.204 14.3578 18.2305 -876.633 PRESSAVG: 775100 643.185 8.15502 56.9986 8.15502 672.646 -52.6391 68.1226 -59.6333 -1354.19 GPRESSAVG: 775100 637.987 2.18829 50.2239 6.7044 685.572 -50.0531 72.2889 -73.5152 -1349.75 ENERGY: 775100 6388.5915 12394.8856 5073.4394 259.2990 -113593.6487 1262.2434 4.4120 0.0000 35577.6056 -52633.1721 311.7089 -88210.7777 -52447.0300 311.9240 -12113.1058 126.2744 455337.1408 -12.7872 -8.7305 SMD 775200 -15.2419 -9.6697 -2.37888 0 -0 1.69571 PRESSURE: 775200 -11936.9 -57.7743 476.975 -57.7743 -12181.5 -283.085 490.725 -291.58 -13406.6 GPRESSURE: 775200 383.806 -258.578 168.433 -79.6206 210.123 -281.073 318.43 -101.116 -1230.08 PRESSAVG: 775200 576.661 -0.707542 206.719 -0.707542 648.565 -67.8923 218.876 -73.8545 -1227.41 GPRESSAVG: 775200 573.691 9.00301 214.733 -5.13116 644.209 -64.2749 226.359 -70.6179 -1224.44 ENERGY: 775200 6413.4010 12383.4713 5057.6807 272.5176 -113600.4737 1319.0231 3.5437 0.0000 35504.1448 -52646.6915 311.0652 -88150.8363 -52453.4924 310.9008 -12508.3330 -212.0505 455482.6053 -0.7296 -2.1801 SMD 775300 -15.6556 -9.50315 -2.4922 0 -0 40.7142 PRESSURE: 775300 -11751.2 100.743 570.726 100.743 -12066.8 -159.056 578.819 -176.113 -13580.6 GPRESSURE: 775300 541.259 -110.796 436.559 -53.4061 681.66 -86.8806 430.882 -117.801 -1267.48 PRESSAVG: 775300 619.376 52.6736 177.425 52.6736 633.084 4.36997 188.452 -10.1908 -1255.81 GPRESSAVG: 775300 620.083 51.0903 178.183 54.034 636.625 -8.10806 179.783 0.94896 -1254.25 ENERGY: 775300 6411.5529 12423.3410 5065.4388 249.4098 -113323.8101 1271.2429 3.8953 0.0000 35189.6987 -52709.2308 308.3103 -87898.9294 -52526.4403 310.5583 -12466.2110 -14.8545 454595.4921 -1.1151 0.8210 SMD 775400 -16.1919 -9.14894 -2.35614 0 0 -6.90065 PRESSURE: 775400 -11748.7 -405.614 290.857 -405.614 -12072.9 -239.061 306.314 -253.677 -13581.1 GPRESSURE: 775400 721.144 -256.008 281.84 -301.486 497.148 -72.0893 393.572 -349.389 -1216.64 PRESSAVG: 775400 644.63 -146.01 153.295 -146.01 618.418 -47.3036 167.688 -64.4287 -1190.6 GPRESSAVG: 775400 642.604 -139.158 145.408 -139.973 620.193 -45.2083 168.933 -66.2843 -1197.8 ENERGY: 775400 6510.9285 12320.7075 5052.0487 242.0858 -113288.7493 1103.8346 3.1325 0.0000 35355.7370 -52700.2747 309.7650 -88056.0117 -52516.3707 310.1080 -12467.5479 0.5500 454661.8017 24.1494 21.6673 SMD 775500 -15.4958 -9.05298 -1.85719 0 0 -180.579 PRESSURE: 775500 -11488.6 52.5824 -119.734 52.5824 -11984.8 -177.622 -103.672 -183.151 -13461.8 GPRESSURE: 775500 795.116 -31.2455 -62.4855 -21.4438 471.033 45.1241 -8.31283 -238.884 -1413.68 PRESSAVG: 775500 580.929 -146.484 143.814 -146.484 699.489 -90.91 157.914 -99.8803 -1261.73 GPRESSAVG: 775500 575.64 -148.753 155.687 -151.224 693.28 -88.5552 153.718 -96.8652 -1267.21 ENERGY: 775500 6357.0367 12345.7393 5022.5110 253.3898 -113576.2933 1292.9161 2.9374 0.0000 35560.1609 -52741.6021 311.5560 -88301.7630 -52549.6039 310.3373 -12311.7471 -49.1789 454232.2609 6.2296 0.5714 SMD 775600 -15.7759 -9.22083 -2.47701 0 -0 34.3952 PRESSURE: 775600 -11112 20.6994 188.357 20.6994 -11185.3 -310.171 205.255 -315.986 -13399 GPRESSURE: 775600 875.95 -14.018 141.374 -124.618 1124.94 -182.735 65.9514 -240.385 -1282.76 PRESSAVG: 775600 666.796 -33.3385 115.688 -33.3385 602.986 -60.8986 131.35 -69.8308 -1240.13 GPRESSAVG: 775600 678.351 -31.5974 112.699 -31.2654 595.925 -57.1805 127.129 -76.038 -1234.13 ENERGY: 775600 6497.7131 12388.0812 5103.4332 246.6783 -113314.8470 1220.2852 3.1536 0.0000 35189.7369 -52665.7655 308.3106 -87855.5025 -52481.0243 310.5088 -11898.7683 239.3752 455205.1509 9.8842 13.3832 SMD 775700 -15.621 -9.36147 -2.93423 0 -0 192.884 PRESSURE: 775700 -12042.8 -354.274 170.188 -354.274 -12115.9 40.5753 193.587 42.2238 -13178.8 GPRESSURE: 775700 295.77 -282.798 -35.6331 -247.493 248.655 106.68 -21.3525 51.8084 -1277.67 PRESSAVG: 775700 569.693 -41.6491 28.5791 -41.6491 642.555 -13.3042 53.0931 -12.46 -1302.65 GPRESSAVG: 775700 574.553 -48.5819 30.6575 -39.054 650.14 -12.1044 55.2708 -19.1176 -1304.99 ENERGY: 775700 6460.0343 12397.4116 5051.8169 237.7423 -113217.4680 1042.2431 3.9169 0.0000 35351.5463 -52672.7566 309.7283 -88024.3028 -52492.5376 309.8375 -12445.8481 -244.4161 455173.1474 -30.1339 -26.7653 SMD 775800 -15.4936 -9.61713 -2.60888 0 -0 79.5119 PRESSURE: 775800 -11653.5 26.5169 403.391 26.5169 -12097.9 -128.258 418.9 -122.758 -13328.8 GPRESSURE: 775800 504.05 -59.388 177.495 127.022 111.863 165.677 239.802 69.0261 -1527.89 PRESSAVG: 775800 700.738 1.50112 153.376 1.50112 578.959 112.459 172.854 115.87 -1209.78 GPRESSAVG: 775800 695.556 1.37874 149.908 -1.778 572.087 110.052 172.659 120.798 -1208.07 ENERGY: 775800 6410.0522 12392.8185 5062.5182 249.7295 -113059.2545 898.7967 3.6092 0.0000 35431.6650 -52610.0651 310.4302 -88041.7301 -52424.0293 310.6363 -12360.0704 -303.9915 456538.0781 23.3056 19.8581 SMD 775900 -15.8489 -9.50059 -2.38222 0 -0 0.424048 PRESSURE: 775900 -11627.7 455.773 451.274 455.773 -11731.7 -359.129 471.516 -361.172 -13519.6 GPRESSURE: 775900 638.018 -11.7535 398.057 203.61 775.278 -24.9996 287.438 11.1935 -1210.61 PRESSAVG: 775900 617.048 71.8732 89.6329 71.8732 581.906 -37.2427 106.218 -35.849 -1151.31 GPRESSAVG: 775900 613.933 72.5981 92.3049 81.4752 583.567 -36.9203 111.803 -31.2197 -1145.97 ENERGY: 775900 6387.8140 12271.5999 5017.3533 258.4515 -113477.6669 1341.3661 4.4346 0.0000 35665.6636 -52530.9841 312.4804 -88196.6477 -52342.1286 310.9177 -12292.9945 67.5627 455909.3773 15.8819 17.1770 SMD 776000 -16.1074 -9.59939 -2.68396 0 -0 104.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 776000 -12130.3 131.022 -68.4292 131.022 -11519.6 -210.75 -52.5401 -214.317 -13124.9 GPRESSURE: 776000 467.186 -38.2198 -12.4797 -62.1601 578.759 -165.293 41.4552 37.8645 -1175.05 PRESSAVG: 776000 536.548 47.5151 137.06 47.5151 574.558 -48.4005 155.633 -47.2401 -1138.56 GPRESSAVG: 776000 545.892 39.7128 130.111 31.2777 578.651 -49.5935 158.259 -51.7299 -1141.06 TIMING: 776000 CPU: 17711.2, 0.022867/step Wall: 17711.2, 0.022867/step, 33.1825 hours remaining, 176.097656 MB of memory 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 6473.4687 12226.8688 5034.7069 266.7301 -113216.7669 1099.0512 3.6654 0.0000 35566.4255 -52545.8503 311.6109 -88112.2758 -52358.2011 311.5527 -12258.2453 -43.0335 456770.7634 -9.1519 -5.5051 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 -16.0773 -9.63982 -2.74194 0 -0 124.694 PRESSURE: 776100 -12050.7 203.273 196.703 203.273 -11514.1 -317.05 209.714 -320.298 -12614.5 GPRESSURE: 776100 484.478 269.103 87.7692 191.067 799.881 -215.94 319.351 -206.55 -728.059 PRESSAVG: 776100 433.099 43.5166 157.253 43.5166 649.18 15.1655 172.967 12.428 -1064.52 GPRESSAVG: 776100 426.719 47.3255 156.253 48.6045 649.32 15.2947 173.279 17.4954 -1061.68 ENERGY: 776100 6409.9113 12317.8936 5080.2794 250.8782 -113241.8122 1269.2189 2.4214 0.0000 35379.5895 -52531.6197 309.9740 -87911.2093 -52338.7058 310.8254 -12059.7388 185.4332 456028.9952 5.9203 4.7878 SMD 776200 -16.0008 -9.88826 -2.55086 0 -0 57.968 PRESSURE: 776200 -11750 314.295 -328.794 314.295 -11028.9 -242.945 -314.206 -251.486 -13369.2 GPRESSURE: 776200 489.386 286.629 -195.511 238.255 799.851 -18.859 -143.288 -121.878 -1244.82 PRESSAVG: 776200 485.059 56.4269 65.1406 56.4269 580.606 -1.67161 80.414 -9.8769 -1068.36 GPRESSAVG: 776200 487.799 51.7756 77.126 67.0546 573.425 6.82123 71.703 -17.0559 -1071.93 ENERGY: 776200 6407.0011 12485.7003 5033.8676 260.7737 -113038.3551 936.6004 2.8494 0.0000 35343.3667 -52568.1958 309.6566 -87911.5625 -52378.7856 310.2358 -12049.3601 14.8042 457617.6734 -0.8980 -3.5690 LDB: ============= START OF LOAD BALANCING ============== 17724.5 LDB: ============== END OF LOAD BALANCING =============== 17724.5 SMD 776300 -16.051 -9.62975 -2.97649 0 -0 205.482 PRESSURE: 776300 -11929.7 99.0925 128.769 99.0925 -11255.1 -172.991 149.318 -185.481 -12943.8 GPRESSURE: 776300 496.805 -8.853 -77.5441 -243.975 671.927 23.2461 208.905 -142.994 -1110.78 PRESSAVG: 776300 487.314 36.5393 84.1426 36.5393 640.846 20.1946 100.547 7.28207 -1144.32 GPRESSAVG: 776300 493.052 45.648 79.882 28.207 644.194 5.72737 103.877 12.1625 -1152.03 ENERGY: 776300 6477.3136 12209.4170 5072.2572 254.1538 -113180.8720 1206.5662 5.0439 0.0000 35447.5982 -52508.5220 310.5698 -87956.1202 -52316.5900 310.7039 -12042.8687 19.3167 457073.9903 -5.3863 -4.9285 LDB: ============= START OF LOAD BALANCING ============== 17726.8 LDB: TIME 17726.8 LOAD: AVG 1.57124 MAX 1.63279 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29167 LDB: TIME 17726.8 LOAD: AVG 1.57124 MAX 1.63279 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29167 LDB: ============== END OF LOAD BALANCING =============== 17726.8 SMD 776400 -15.9054 -9.72845 -2.88289 0 -0 172.615 PRESSURE: 776400 -11939.8 304.633 145.026 304.633 -11763.2 -167.145 166.287 -182.989 -13738.5 GPRESSURE: 776400 131.911 63.718 -142.264 129.256 252.867 -111.592 -43.5183 -89.1254 -1483.19 PRESSAVG: 776400 590.058 48.6546 160.022 48.6546 647.699 49.8913 180.913 35.0163 -1125.16 GPRESSAVG: 776400 584.094 37.8396 151.889 45.4768 657.342 49.8875 180.593 34.526 -1120.72 ENERGY: 776400 6412.5255 12401.3387 5055.4625 263.9174 -113150.6506 1131.8916 4.9076 0.0000 35437.3175 -52443.2899 310.4797 -87880.6073 -52257.7680 312.0306 -12480.5188 -366.1386 457232.3445 37.5328 40.2396 SMD 776500 -15.6035 -9.39708 -2.76921 0 -0 132.778 PRESSURE: 776500 -11569.7 -151.39 194.458 -151.39 -11434.1 108.768 214.698 93.2585 -13211.7 GPRESSURE: 776500 785.489 -145.909 -99.7425 -201.306 1047.76 235.758 287.793 -32.1057 -749.455 PRESSAVG: 776500 600.048 -103.447 102.709 -103.447 547.055 1.86034 124.382 -12.5544 -1168.47 GPRESSAVG: 776500 596.548 -89.5697 113.408 -105.305 543.369 8.27918 122.696 -6.31773 -1158.61 ENERGY: 776500 6337.5423 12458.4117 5058.7679 272.8257 -113514.0088 1531.4615 3.9320 0.0000 35413.0311 -52438.0366 310.2670 -87851.0677 -52254.6916 311.0005 -12071.8404 361.2651 456167.4415 -7.1229 -6.2311 SMD 776600 -15.5498 -8.91181 -2.08937 0 0 -103.743 PRESSURE: 776600 -12202.5 133.889 -220.493 133.889 -12182.2 131.404 -200.961 116.216 -14084 GPRESSURE: 776600 176.754 130.031 -155.407 82.8098 321.6 144.791 -118.105 177.015 -1789.87 PRESSAVG: 776600 568.307 -26.1398 70.7802 -26.1398 668.351 -20.5486 90.3249 -34.8883 -1212.8 GPRESSAVG: 776600 564.967 -29.5789 66.2533 -21.8629 664.955 -24.0739 86.8566 -36.4336 -1217 ENERGY: 776600 6448.8938 12327.0888 5019.0332 260.9629 -113274.1667 1236.6720 2.2490 0.0000 35516.2103 -52463.0567 311.1709 -87979.2670 -52278.1159 311.4332 -12822.9162 -430.5042 457910.1220 7.9516 4.3078 SMD 776700 -15.9266 -9.26748 -1.98951 0 0 -138.782 PRESSURE: 776700 -12324.4 -257.742 -47.2148 -257.742 -12190.2 -30.5931 -19.7794 -36.6017 -13696 GPRESSURE: 776700 -159.671 -243.565 53.3709 -221.358 269.272 -38.0665 40.8157 -63.8582 -1467.76 PRESSAVG: 776700 592.125 -119.774 55.1279 -119.774 660.608 -7.11264 79.7888 -17.9324 -1250.38 GPRESSAVG: 776700 592.678 -123.557 45.6599 -118.565 661.627 -9.29904 93.0991 -5.21767 -1259.8 ENERGY: 776700 6501.5523 12282.1648 5045.2969 245.5789 -113363.2237 1341.6807 2.9845 0.0000 35451.8104 -52492.1551 310.6067 -87943.9655 -52305.0884 310.9683 -12736.8693 -452.7192 457271.8320 0.7832 -1.8307 SMD 776800 -15.9153 -9.45187 -2.42688 0 -0 12.8119 PRESSURE: 776800 -11387.5 -54.8016 367.618 -54.8016 -10948.1 120.183 386.088 114.625 -13145.2 GPRESSURE: 776800 881.364 -190.366 267.304 -90.1767 986.575 308.912 186.709 17.733 -1039.94 PRESSAVG: 776800 516.481 -80.9644 118.809 -80.9644 719.66 27.7096 140.109 21.1463 -1198.37 GPRESSAVG: 776800 513.309 -70.0703 123.666 -86.918 722.687 31.6314 126.129 9.00283 -1196.76 ENERGY: 776800 6407.1228 12285.3072 5049.7771 232.0230 -113407.8557 1475.9761 2.9258 0.0000 35485.4520 -52469.2717 310.9015 -87954.7237 -52283.7926 311.0786 -11826.9328 275.9982 455567.8649 12.5902 13.0794 SMD 776900 -15.9475 -9.41364 -2.09208 0 0 -103.843 PRESSURE: 776900 -11324.1 37.9255 197.181 37.9255 -11294.2 -39.6562 213.041 -49.7055 -13167.9 GPRESSURE: 776900 766.875 -23.7287 -31.579 -108.571 649.545 78.3308 110.445 118.192 -1165.82 PRESSAVG: 776900 555.527 33.203 168.329 33.203 723.044 39.8824 187.132 33.9074 -1207.62 GPRESSAVG: 776900 565.133 26.6637 164.927 37.5131 718.792 25.9721 193.226 21.893 -1208.19 ENERGY: 776900 6394.1697 12316.8500 5089.0914 258.1219 -113282.4087 1224.2822 3.4340 0.0000 35498.8178 -52497.6418 311.0186 -87996.4596 -52305.4382 311.2162 -11928.7376 83.5338 456205.9328 23.6489 25.2439 SMD 777000 -16.069 -9.43728 -2.30755 0 0 -29.3366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 777000 -11171.4 -127.213 139.73 -127.213 -11135 -63.9597 149.699 -74.3037 -13266 GPRESSURE: 777000 759.951 -209.686 87.2637 -186.72 775.117 66.4158 18.2736 -140.237 -1076.98 PRESSAVG: 777000 618.295 -10.8561 95.3877 -10.8561 681.128 46.3693 109.205 34.7826 -1372.07 GPRESSAVG: 777000 618.264 -8.57588 96.5296 -10.9622 681.87 65.6484 106.238 37.946 -1369.49 TIMING: 777000 CPU: 17734.1, 0.0229551/step Wall: 17734.1, 0.0229551/step, 33.304 hours remaining, 176.097656 MB of memory 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 6433.9866 12359.7209 5049.1476 273.6967 -113735.1606 1593.7013 2.2666 0.0000 35608.3515 -52414.2895 311.9782 -88022.6410 -52225.9142 311.1662 -11857.4771 152.6962 455848.5981 -24.2154 -23.1177 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 -15.7421 -9.89028 -3.04118 0 -0 225.173 PRESSURE: 777100 -11448.6 -36.2745 -71.0181 -36.2745 -11146.5 329.666 -58.2572 324.212 -13443.2 GPRESSURE: 777100 710.925 148.512 -27.2943 129.906 843.812 282.513 -23.79 208.699 -1306.5 PRESSAVG: 777100 585.092 -96.2351 80.8366 -96.2351 582.181 68.9204 90.7551 60.8247 -1197.01 GPRESSAVG: 777100 584.86 -96.2095 74.2413 -91.4971 588.81 59.7414 103.652 66.1106 -1196.57 ENERGY: 777100 6416.8968 12368.2103 5088.2579 277.9914 -113314.1244 1208.8414 2.8897 0.0000 35468.4438 -52482.5931 310.7524 -87951.0369 -52294.5039 311.5287 -12012.7511 82.7449 456682.6714 -9.9132 -7.6330 SMD 777200 -15.5297 -10.0403 -3.03224 0 -0 221.72 PRESSURE: 777200 -11004.1 -87.308 -137.229 -87.308 -11687.1 26.0366 -126.401 11.8166 -13273 GPRESSURE: 777200 1167.96 -80.6589 -90.1796 -86.4745 714.557 111.711 -59.408 -71.8646 -1134.05 PRESSAVG: 777200 747.946 -101.663 35.587 -101.663 629.545 71.052 47.2254 64.5075 -1352.88 GPRESSAVG: 777200 746.821 -99.4687 47.8278 -96.2176 626.693 69.5616 38.4626 67.3904 -1346.13 ENERGY: 777200 6431.6556 12319.6773 5057.7675 234.7156 -113462.6747 1388.9080 2.3371 0.0000 35492.1933 -52535.4202 310.9605 -88027.6136 -52355.7070 310.7379 -11988.0621 249.4901 456310.4996 8.2035 9.1294 SMD 777300 -15.5509 -9.42218 -2.57917 0 -0 63.9814 PRESSURE: 777300 -11333.5 -161.534 -290.871 -161.534 -11675.9 60.1224 -277.899 44.0167 -13254.6 GPRESSURE: 777300 952.277 -51.412 -207.684 42.2689 626.148 140.248 -99.1814 106.58 -1176.55 PRESSAVG: 777300 604.396 -78.5016 86.1521 -78.5016 588.942 78.4132 100.109 65.8479 -1186.68 GPRESSAVG: 777300 604.02 -76.4433 84.6195 -90.4665 587.142 83.6599 101.325 60.5128 -1195.16 ENERGY: 777300 6391.8280 12249.0820 5066.0565 240.3572 -113238.8570 1117.7031 2.2584 0.0000 35517.0555 -52654.5163 311.1784 -88171.5718 -52471.2362 310.7584 -12087.9736 133.9576 456905.3330 2.2205 -1.3313 SMD 777400 -16.4582 -9.48453 -2.29594 0 0 -34.7598 PRESSURE: 777400 -11482.7 -206.012 298.61 -206.012 -11817.1 72.4727 313.198 61.1858 -13377.1 GPRESSURE: 777400 922.992 -165.297 179.4 -64.6751 519.774 49.1346 173.804 -178.578 -1225.49 PRESSAVG: 777400 697.244 -85.6702 70.4291 -85.6702 582.833 48.4005 83.3343 36.0472 -1274.09 GPRESSAVG: 777400 691.198 -79.927 65.0089 -83.5801 590.632 43.1391 73.1169 48.916 -1272.14 ENERGY: 777400 6433.2009 12360.5109 5062.7628 250.0789 -113453.6665 1355.8999 3.2257 0.0000 35342.2462 -52645.7413 309.6468 -87987.9875 -52462.1117 310.1007 -12225.6249 72.4249 456336.7563 1.9966 3.2298 SMD 777500 -16.3047 -9.34754 -2.52139 0 -0 43.2113 PRESSURE: 777500 -11557.2 -131.523 -14.2156 -131.523 -11561.7 469.678 4.42991 449.352 -12826.3 GPRESSURE: 777500 888.732 -11.0289 98.9171 -86.9927 646.585 261.152 112.21 85.225 -1020.17 PRESSAVG: 777500 848.271 -58.3744 162.573 -58.3744 467.106 -12.902 180.67 -30.5419 -1185.13 GPRESSAVG: 777500 850.249 -68.5818 163.612 -51.5502 467.67 -14.5589 182.94 -34.5866 -1188.26 ENERGY: 777500 6464.6089 12380.6143 5062.2774 241.3855 -113197.3415 1101.5708 4.0836 0.0000 35263.5276 -52679.2734 308.9571 -87942.8010 -52490.3499 309.9655 -11981.7524 171.7148 457755.0376 43.4162 43.2208 SMD 777600 -16.3142 -9.57693 -2.51421 0 -0 40.3711 PRESSURE: 777600 -12425.1 61.1615 -54.9806 61.1615 -12184.5 164.672 -38.4584 149.279 -13850.9 GPRESSURE: 777600 8.00755 158.912 -11.4627 220.28 99.7003 179.525 -35.7108 0.578888 -1726.71 PRESSAVG: 777600 611.237 -13.6458 65.9337 -13.6458 536.667 71.9323 83.0522 54.1863 -1182.79 GPRESSAVG: 777600 614.968 -14.8419 73.7963 -15.3684 528.758 72.3466 95.2422 48.7811 -1180.42 ENERGY: 777600 6427.9603 12327.8204 5063.0887 220.5672 -113364.4706 1090.9491 4.3777 0.0000 35526.0327 -52703.6744 311.2570 -88229.7071 -52512.9252 310.9676 -12820.1639 -539.6690 457161.4353 -11.6270 -12.2328 SMD 777700 -15.6864 -9.41217 -2.73018 0 -0 115.05 PRESSURE: 777700 -11625.6 -328.407 5.67899 -328.407 -11697.8 239.489 20.0435 226.46 -13397.7 GPRESSURE: 777700 238.808 -116.933 -105.177 -157.801 526.64 228.084 9.85392 236.053 -1375.08 PRESSAVG: 777700 580.54 4.01872 -45.7336 4.01872 641.177 83.1442 -29.935 66.2368 -1261.85 GPRESSAVG: 777700 581.442 8.74246 -45.9328 -3.12099 640.26 91.8191 -46.8791 62.2071 -1263.94 ENERGY: 777700 6457.9469 12312.5644 5019.9749 235.9239 -113344.3055 1200.2554 4.2359 0.0000 35378.1948 -52735.2093 309.9617 -88113.4041 -52547.8106 310.8818 -12240.3866 -203.2097 457623.2784 -13.3786 -14.0797 SMD 777800 -15.7081 -10.042 -2.75058 0 -0 121.791 PRESSURE: 777800 -11066.8 114.906 206.944 114.906 -12200.7 35.3624 216.121 16.5682 -13660.1 GPRESSURE: 777800 808.944 235.931 76.3395 255.642 303.507 -6.08595 280.7 83.4295 -1550.35 PRESSAVG: 777800 685.404 -69.2628 90.3084 -69.2628 486.487 -50.8057 101.49 -66.2883 -1151.15 GPRESSAVG: 777800 681.289 -83.5106 84.8381 -69.5024 492.608 -56.1469 115.379 -56.0206 -1144.83 ENERGY: 777800 6448.8769 12370.6261 5040.9969 252.1568 -113483.6611 1322.9074 3.9975 0.0000 35348.1254 -52695.9742 309.6983 -88044.0995 -52507.1896 310.8356 -12309.2065 -145.9666 456490.6954 6.9131 9.6903 SMD 777900 -16.1645 -9.56391 -2.85937 0 -0 159.234 PRESSURE: 777900 -11765.8 94.3415 361.599 94.3415 -11639.3 -287.461 371.638 -310.614 -13437.1 GPRESSURE: 777900 631.325 16.3898 270.834 144.383 801.721 -407.043 205.424 -366.171 -1339.83 PRESSAVG: 777900 719.353 -76.8753 30.8784 -76.8753 532.399 -69.4619 40.3669 -91.9722 -1244.67 GPRESSAVG: 777900 720.781 -65.6488 33.6099 -74.6082 526.32 -73.647 33.5263 -98.2471 -1242.39 ENERGY: 777900 6447.9244 12270.9359 5052.7076 235.4465 -113397.9408 1231.7679 3.3281 0.0000 35468.2249 -52687.6054 310.7505 -88155.8303 -52504.9426 310.4398 -12280.6983 31.0729 457582.3920 2.3590 1.5717 SMD 778000 -16.2002 -9.43886 -2.17211 0 0 -79.8629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 778000 -11293.2 3.51169 419.926 3.51169 -11782.1 236.776 437.796 213.741 -13816.7 GPRESSURE: 778000 980.669 -25.46 269.12 -180.292 640.919 129.383 451.253 188.95 -1445.12 PRESSAVG: 778000 790.757 -25.7417 154.318 -25.7417 511.541 -99.2131 169.265 -125.025 -1224.66 GPRESSAVG: 778000 783.595 -16.5284 157.575 -39.4278 514.817 -85.5249 160.786 -126.066 -1231.28 TIMING: 778000 CPU: 17757, 0.0228277/step Wall: 17757, 0.0228277/step, 33.1128 hours remaining, 176.097656 MB of memory 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 6578.6686 12252.5705 5112.2733 257.4488 -113554.1287 1359.2060 3.4728 0.0000 35355.7013 -52634.7874 309.7647 -87990.4887 -52450.9413 310.8008 -12297.3498 58.8237 456108.3699 25.8809 22.3767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 778000 SMD 778100 -16.2125 -9.23965 -2.20865 0 0 -67.5163 PRESSURE: 778100 -11926.9 290.441 13.1632 290.441 -11845.5 -63.2031 31.5656 -85.7638 -13718.6 GPRESSURE: 778100 222.916 173.119 254.566 137.738 388.716 61.2104 119.853 33.2215 -1533.55 PRESSAVG: 778100 590.614 92.0248 91.907 92.0248 643.738 -53.3146 109.198 -77.489 -1308.73 GPRESSAVG: 778100 595.05 74.7166 83.7527 105.371 644.124 -63.9295 118.807 -65.7602 -1310.9 ENERGY: 778100 6412.0947 12406.1974 5074.9337 231.6601 -113491.9793 1093.7973 3.3344 0.0000 35633.5567 -52636.4051 312.1991 -88269.9618 -52449.0083 311.1008 -12496.9821 -307.3063 456998.0131 -24.7941 -23.9101 SMD 778200 -15.9655 -9.44412 -2.60177 0 -0 68.7038 PRESSURE: 778200 -11270.8 -87.9822 283.326 -87.9822 -11130.1 29.01 295.238 11.011 -12745.7 GPRESSURE: 778200 790.032 -59.0037 297.441 -73.4898 1131.68 44.227 239.527 1.98656 -683.176 PRESSAVG: 778200 601.017 -66.597 54.1145 -66.597 678.708 -48.9894 69.8539 -67.8926 -1258.78 GPRESSAVG: 778200 598.744 -59.3957 64.7785 -59.7174 680.173 -46.8951 67.3815 -82.7712 -1252.61 ENERGY: 778200 6434.2867 12225.5933 5091.1491 242.5711 -113314.9272 1224.4011 3.6622 0.0000 35381.3919 -52711.8718 309.9898 -88093.2638 -52528.9491 310.3462 -11715.5612 412.8444 455474.1793 6.9820 8.7691 SMD 778300 -16.1151 -9.59725 -2.4579 0 -0 18.3787 PRESSURE: 778300 -11947 -331.428 -17.5301 -331.428 -11419.6 -219.525 -0.195448 -250.437 -13169.7 GPRESSURE: 778300 460.54 -206.911 -54.0718 -38.702 645.488 -198.924 -70.6809 -195.587 -1026.87 PRESSAVG: 778300 631.041 -88.587 138.772 -88.587 668.154 -38.9736 154.482 -64.3742 -1301.71 GPRESSAVG: 778300 634.619 -87.3313 130.594 -99.2893 663.028 -36.5286 165.136 -61.8689 -1300.11 ENERGY: 778300 6419.2570 12424.0884 5043.9250 254.9533 -113601.4260 1200.3714 4.7268 0.0000 35520.7319 -52733.3722 311.2106 -88254.1041 -52540.2308 311.1472 -12178.7605 26.3863 454868.6860 -0.8393 -0.8203 SMD 778400 -16.1794 -9.4448 -2.43029 0 -0 8.43731 PRESSURE: 778400 -11404.3 -255.001 699.303 -255.001 -11340 -391.548 718.161 -426.789 -13086.7 GPRESSURE: 778400 803.377 -257.677 385.062 -172.136 887.507 -419.428 337.208 -212.725 -1082.91 PRESSAVG: 778400 633.014 -97.014 310.796 -97.014 607.262 -31.2023 327.659 -63.781 -1180.48 GPRESSAVG: 778400 631.975 -103.721 314.765 -95.9587 605.62 -35.8307 319.297 -59.8187 -1182.48 ENERGY: 778400 6398.1622 12317.2769 5044.5562 244.4026 -113549.4169 1375.0956 7.6000 0.0000 35485.8924 -52676.4310 310.9053 -88162.3233 -52488.9655 310.9790 -11943.6555 202.6596 455763.3111 19.9327 18.3715 SMD 778500 -16.1098 -9.44354 -2.98035 0 -0 199.179 PRESSURE: 778500 -11515.8 -334.053 693.237 -334.053 -10823.1 -285.524 700.289 -304.438 -12902 GPRESSURE: 778500 1003.99 -191.374 318.322 -156.399 1145.55 -232.829 473.191 -95.764 -954.707 PRESSAVG: 778500 599.321 -164.366 276.583 -164.366 626.664 -52.318 289.302 -78.9881 -1244.92 GPRESSAVG: 778500 603.515 -149.348 267.823 -163.259 627.479 -57.9565 301.989 -87.9347 -1241.62 ENERGY: 778500 6340.2385 12349.0542 5029.1723 243.7973 -113425.0677 1447.2214 3.6569 0.0000 35230.2935 -52781.6336 308.6659 -88011.9271 -52599.3033 310.2534 -11746.9776 398.2758 456299.5790 -6.3112 -3.5415 SMD 778600 -16.5195 -9.40957 -2.64777 0 -0 83.2939 PRESSURE: 778600 -12333.2 -345.977 215.044 -345.977 -12015.2 -54.4321 223.572 -74.5932 -13564.5 GPRESSURE: 778600 288.229 -328.467 -37.904 -54.5972 189.831 21.0652 4.24714 -110.807 -1777.97 PRESSAVG: 778600 583.99 -133.261 190.256 -133.261 644.769 -32.3838 198.771 -51.0631 -1210.21 GPRESSAVG: 778600 580.163 -141.331 185.041 -125.003 645.05 -32.6241 191.754 -40.5017 -1214.27 ENERGY: 778600 6343.5155 12337.7785 5071.7656 252.8244 -113197.5805 1186.4666 3.8859 0.0000 35343.2442 -52658.0999 309.6555 -88001.3440 -52469.1984 309.5914 -12637.6663 -433.3045 458605.6785 6.1832 3.6479 SMD 778700 -16.1167 -8.92097 -2.28348 0 0 -43.606 PRESSURE: 778700 -11690.9 -326.286 182.157 -326.286 -11418.1 319.699 192.018 289.539 -13266.3 GPRESSURE: 778700 489.614 -366.81 29.1172 -393.587 729.67 213.632 159.742 91.3529 -1519.95 PRESSAVG: 778700 634.831 -218.692 182.636 -218.692 561.154 60.8438 191.928 39.0115 -1133.17 GPRESSAVG: 778700 630.781 -222.194 196.281 -213.28 569.818 65.7722 189.948 32.9749 -1137.28 ENERGY: 778700 6393.4083 12354.7475 5069.6248 240.9296 -113351.2842 1070.6240 4.3393 0.0000 35530.0052 -52687.6054 311.2918 -88217.6106 -52501.0319 310.5168 -12125.1210 -100.2213 457699.5728 20.9375 21.1065 SMD 778800 -16.3099 -9.087 -2.22715 0 0 -63.5213 PRESSURE: 778800 -11538 -17.4315 592.009 -17.4315 -11452.8 250.987 599.986 221.366 -13138 GPRESSURE: 778800 618.161 63.6385 378.9 0.883403 742.994 37.6284 472.716 -47.8381 -1211.69 PRESSAVG: 778800 537.822 -85.1331 144.178 -85.1331 548.402 56.0511 156.912 26.7939 -1178.3 GPRESSAVG: 778800 535.99 -95.0549 145.208 -96.9649 546.106 51.5365 157.945 24.0744 -1172.66 ENERGY: 778800 6520.4765 12346.2534 5004.5458 249.9944 -113393.0926 1279.6801 6.0707 0.0000 35247.7619 -52738.3099 308.8190 -87986.0718 -52553.2144 310.0450 -12042.9285 49.8225 457393.5567 -30.6921 -30.1880 SMD 778900 -16.1499 -9.67583 -2.85841 0 -0 155.428 PRESSURE: 778900 -11098 188.234 248.928 188.234 -12351.3 485.666 247.805 456.127 -14046.2 GPRESSURE: 778900 767.76 49.2795 209.543 97.9317 -36.4948 226.108 179.208 160.087 -1970.2 PRESSAVG: 778900 652.414 -64.6892 190.612 -64.6892 624.241 99.2826 192.394 67.1785 -1265.53 GPRESSAVG: 778900 649.764 -47.8924 178.117 -64.2208 621.078 102.902 191.985 66.7105 -1265.76 ENERGY: 778900 6415.8664 12356.0345 5019.2068 251.7927 -113225.1008 1132.8298 4.0643 0.0000 35277.0862 -52768.2202 309.0759 -88045.3063 -52579.7589 310.6220 -12498.5192 -412.9779 458146.1475 3.7085 1.6936 SMD 779000 -16.0273 -9.71938 -3.0114 0 -0 208.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 779000 -11008.2 328.412 450.789 328.412 -11621.2 368.311 456.542 343.095 -13258.4 GPRESSURE: 779000 751.539 271.709 374.725 243.203 651.044 6.14898 357.168 192.962 -1063.85 PRESSAVG: 779000 689.475 70.9407 163.18 70.9407 603.988 198.098 164.83 172.949 -1238.57 GPRESSAVG: 779000 693.498 63.2397 158.545 74.5925 605.902 191.302 164.932 179.232 -1238.8 TIMING: 779000 CPU: 17779.8, 0.0227878/step Wall: 17779.8, 0.0227878/step, 33.0487 hours remaining, 176.097656 MB of memory 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 6382.3615 12360.9401 5107.4588 247.6674 -113219.8718 1196.4995 3.9716 0.0000 35246.3581 -52674.6149 308.8067 -87920.9730 -52491.0763 309.7864 -11962.6090 112.9123 457882.2486 18.2994 20.1988 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 -15.6708 -9.40709 -2.40398 0 0 -3.13177 PRESSURE: 779100 -11255.3 -9.16374 150.377 -9.16374 -11593.2 -147.592 151.779 -167.004 -12834 GPRESSURE: 779100 1037.9 13.9662 305.389 -118.706 696.832 -65.9265 232.954 -71.0927 -719.231 PRESSAVG: 779100 642.11 41.5703 231.31 41.5703 587.437 169.432 235.821 146.968 -1294.28 GPRESSAVG: 779100 649.864 44.6498 236.003 35.0503 589.316 183.009 229.859 139.364 -1292.97 ENERGY: 779100 6507.4435 12280.8536 5019.4708 241.6092 -113762.3982 1572.4039 4.3813 0.0000 35424.3411 -52711.8948 310.3660 -88136.2359 -52530.4079 310.1408 -11894.1737 338.4998 456516.5114 -21.5771 -17.9317 SMD 779200 -15.852 -9.20114 -2.28308 0 0 -45.4815 PRESSURE: 779200 -11702.6 181.445 313.952 181.445 -11920.3 236.368 321.633 210.673 -13072.6 GPRESSURE: 779200 406.892 -136.578 196.14 138.816 314.16 258.04 249.559 101.174 -1309.45 PRESSAVG: 779200 695.175 -9.65629 151.44 -9.65629 595.554 129.962 157.369 108.486 -1271.04 GPRESSAVG: 779200 694.663 -20.3907 157.025 -3.28901 586.279 124.311 154.755 121.842 -1271.38 ENERGY: 779200 6411.0593 12370.5681 5082.4403 238.8383 -113234.5205 1141.7140 5.1975 0.0000 35238.5617 -52746.1413 308.7384 -87984.7029 -52566.1227 311.0068 -12231.8421 -196.1323 457530.6036 6.5615 3.1865 SMD 779300 -16.0377 -9.5055 -2.48679 0 -0 24.9394 PRESSURE: 779300 -11122.1 -78.0063 25.1804 -78.0063 -11246.2 -131.325 37.2727 -145.913 -13138.2 GPRESSURE: 779300 711.258 -63.5455 -32.7002 -188.159 750.382 -119.8 -105.274 -130.905 -951.81 PRESSAVG: 779300 650.294 71.7724 115.05 71.7724 559.596 102.377 125.951 85.0198 -1131.73 GPRESSAVG: 779300 650.199 78.7495 108.32 66.4709 557.478 98.7591 126.3 72.5417 -1133.02 ENERGY: 779300 6325.5116 12380.1261 4983.1003 254.7250 -113246.7107 1070.2067 3.0288 0.0000 35472.0662 -52757.9461 310.7842 -88230.0123 -52565.2307 310.6119 -11835.4926 169.9431 457103.7192 26.0522 24.8856 SMD 779400 -15.9094 -9.46229 -2.32245 0 0 -32.4986 PRESSURE: 779400 -10716.4 -54.5241 221.711 -54.5241 -10892.1 227.429 234.551 214.81 -13005.9 GPRESSURE: 779400 965.151 -49.3719 242.4 -45.8566 1205.29 172.771 201.452 199.487 -826.844 PRESSAVG: 779400 594.533 -8.51407 201.384 -8.51407 628.042 130.33 213.869 115.147 -1249.39 GPRESSAVG: 779400 589.96 -6.64627 204.607 -8.78935 639.059 134.799 213.834 118.436 -1253.54 ENERGY: 779400 6416.2880 12305.6939 5065.2733 234.2695 -113366.9248 1336.0028 3.3499 0.0000 35334.4509 -52671.5964 309.5785 -88006.0473 -52495.9596 310.5800 -11538.1366 447.8647 455386.4313 -8.9382 -8.1744 SMD 779500 -15.8319 -9.38434 -2.0709 0 0 -120.232 PRESSURE: 779500 -12140.3 125.562 158.582 125.562 -11413.6 264.284 179.172 248.205 -13628.3 GPRESSURE: 779500 155.729 -45.4688 74.4839 72.7237 695.185 111.295 108.836 154.066 -1369.94 PRESSAVG: 779500 627.137 -50.131 92.9854 -50.131 683.847 119.543 111.566 107.472 -1408.16 GPRESSAVG: 779500 628.797 -45.7355 96.8676 -51.7956 688.38 124.995 115.788 103.317 -1405.74 ENERGY: 779500 6469.2582 12255.7185 4978.8682 236.9612 -113077.6876 1139.9933 4.1797 0.0000 35371.2037 -52621.5048 309.9005 -87992.7085 -52441.3155 310.8348 -12394.0730 -173.0069 456310.2802 -32.3924 -29.5200 SMD 779600 -15.8071 -9.61196 -2.48229 0 -0 22.3326 PRESSURE: 779600 -11893.3 74.3904 438.635 74.3904 -11835.3 482.297 448.328 463.008 -13789.4 GPRESSURE: 779600 462.573 -400.598 249.13 -178.168 518.804 267.474 277.825 269.765 -1483.21 PRESSAVG: 779600 527.406 -48.3825 195.491 -48.3825 665.299 147.122 211.575 126.337 -1228.39 GPRESSAVG: 779600 531.459 -56.1211 192.226 -59.5566 658.983 137.712 197.441 133.389 -1231.88 ENERGY: 779600 6377.1457 12415.2601 5059.3960 245.9130 -113247.3566 1095.6883 3.6508 0.0000 35349.2359 -52701.0667 309.7080 -88050.3026 -52516.0268 310.6818 -12505.9950 -167.2777 456793.1365 -11.8967 -13.8131 SMD 779700 -15.8958 -9.69322 -3.05975 0 -0 222.593 PRESSURE: 779700 -11690.3 38.4527 115.08 38.4527 -11385.3 366.917 126.812 342.446 -13277.9 GPRESSURE: 779700 932.02 -43.2627 60.6729 -247.236 1027.74 170.38 177.996 218.555 -1219.68 PRESSAVG: 779700 414.308 -38.3314 110.205 -38.3314 742.536 151.261 121.256 131.139 -1227.71 GPRESSAVG: 779700 414.386 -41.9314 111.458 -24.3642 745.023 165.357 134.077 126.627 -1230.23 ENERGY: 779700 6473.5454 12473.1858 5064.0002 215.1545 -113452.4376 1378.4966 6.0822 0.0000 35185.8717 -52656.1012 308.2767 -87841.9729 -52480.7983 311.0177 -12117.8202 246.6951 455288.9074 -23.6209 -23.6084 SMD 779800 -15.5309 -9.77784 -2.57806 0 -0 54.9096 PRESSURE: 779800 -11821.5 206.432 96.8029 206.432 -11071.1 150.64 112.301 129.622 -13181.1 GPRESSURE: 779800 636.086 -28.489 70.1477 -10.7198 930.977 -58.2516 186.723 210.05 -1158.78 PRESSAVG: 779800 648.566 -3.24512 139.535 -3.24512 702.448 226.943 156.002 206.24 -1312.1 GPRESSAVG: 779800 632.996 9.27183 144.004 -4.54008 706.363 215.049 158.478 215.239 -1313.1 ENERGY: 779800 6467.0997 12355.8145 5044.0779 242.6819 -113267.2517 1298.0149 6.8213 0.0000 35211.0201 -52641.7214 308.4971 -87852.7415 -52452.7812 310.0399 -12024.5758 136.0928 456362.8028 12.9712 8.7545 SMD 779900 -15.4506 -9.39333 -2.49279 0 -0 24.9398 PRESSURE: 779900 -11143 51.2224 285.463 51.2224 -11219.1 65.1847 301.545 47.8293 -13141.1 GPRESSURE: 779900 1141.99 -169.686 266.724 -97.2027 825.26 -40.5804 175.659 32.0743 -790.628 PRESSAVG: 779900 529.536 -120.082 231.851 -120.082 736.408 44.3465 247.25 25.1298 -1288.59 GPRESSAVG: 779900 535.198 -115.25 229.213 -117.524 735.465 38.736 254.775 24.7745 -1287.39 ENERGY: 779900 6373.0612 12290.6656 5051.0944 244.3888 -113789.8345 1582.5649 6.5170 0.0000 35441.2095 -52800.3330 310.5138 -88241.5425 -52620.1394 310.4984 -11834.3668 392.2066 455294.6062 -7.5486 -5.5742 SMDTITLE: TS CURRENT_POSITION FORCE SMD 780000 -15.6102 -9.15902 -2.26 0 0 -56.2794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 780000 -11142.6 81.4958 97.0818 81.4958 -10917.2 261.881 114.326 252.287 -13476.9 GPRESSURE: 780000 766.563 -108.335 33.1689 -50.1444 940.415 333.907 207.901 60.2276 -1357.42 PRESSAVG: 780000 571.151 -23.8698 158.937 -23.8698 822.96 114.538 177.08 102.312 -1353.95 GPRESSAVG: 780000 571.901 -36.1299 153.382 -18.606 811.087 125.395 163.964 97.5153 -1339.59 TIMING: 780000 CPU: 17802.5, 0.0227509/step Wall: 17802.5, 0.0227509/step, 32.9887 hours remaining, 176.097656 MB of memory 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 6384.9064 12280.1751 5027.7554 237.5436 -113442.8670 1247.9316 5.5241 0.0000 35506.6710 -52752.3596 311.0874 -88259.0307 -52563.0041 310.3299 -11845.5699 116.5194 455793.9940 13.3884 14.4662 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 -15.8189 -9.33204 -2.22879 0 0 -67.4688 PRESSURE: 780100 -11624.1 -63.2313 163.047 -63.2313 -11309.9 321.476 182.411 313.948 -13506 GPRESSURE: 780100 435.538 84.7889 121.74 201.952 526.892 193.892 245.685 112.715 -1703.36 PRESSAVG: 780100 526.617 -60.3263 140.515 -60.3263 762.085 134.671 158.59 126.254 -1260.89 GPRESSAVG: 780100 531.789 -53.4559 148.149 -70.1284 761.723 136.116 167.896 122.618 -1272.12 ENERGY: 780100 6449.6538 12255.6239 5046.6370 255.0197 -113200.2155 1099.4764 5.4543 0.0000 35391.8809 -52696.4695 310.0816 -88088.3504 -52507.5127 310.5870 -12146.6800 -246.9754 456094.5417 9.2703 7.1315 SMD 780200 -15.4865 -9.41771 -2.35789 0 0 -22.9663 PRESSURE: 780200 -11166 -278.822 196.5 -278.822 -11082.4 308.027 212.09 302.151 -13306 GPRESSURE: 780200 1000.29 -229.369 208.074 -73.5531 993.755 136.152 166.147 103.821 -1044.27 PRESSAVG: 780200 461.228 -130.2 222.179 -130.2 733.837 19.6219 241.052 12.4423 -1307.91 GPRESSAVG: 780200 465.788 -136.658 222.181 -125.005 742.797 16.3256 243.221 16.5788 -1306.07 ENERGY: 780200 6403.7705 12301.6965 5042.3313 227.1386 -113288.5302 1174.8136 3.5875 0.0000 35439.3549 -52695.8373 310.4976 -88135.1922 -52503.7580 310.2998 -11851.4501 316.5938 456269.6603 -37.6157 -32.4965 LDB: ============= START OF LOAD BALANCING ============== 17815.7 LDB: ============== END OF LOAD BALANCING =============== 17815.7 SMD 780300 -15.6276 -9.45829 -2.44321 0 -0 6.3244 PRESSURE: 780300 -11628.5 91.2598 -18.3264 91.2598 -11576.7 -77.7082 -1.39471 -91.2281 -13767.8 GPRESSURE: 780300 633.745 -3.58224 62.3187 166.347 541.633 -202.674 210.879 -125.425 -1651.62 PRESSAVG: 780300 526.717 34.6964 88.3186 34.6964 743.492 97.756 104.288 85.9193 -1238.91 GPRESSAVG: 780300 518.55 27.9898 85.5748 18.2838 746.931 94.1542 95.8051 87.2239 -1229.17 ENERGY: 780300 6490.6677 12208.9341 5012.1046 242.5658 -113308.1888 1183.9851 3.4669 0.0000 35390.3867 -52776.0779 310.0686 -88166.4646 -52589.7625 311.0687 -12324.3228 -158.7466 456398.9311 10.4321 12.1022 LDB: ============= START OF LOAD BALANCING ============== 17818 LDB: TIME 17818 LOAD: AVG 1.56014 MAX 1.60138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28271 LDB: TIME 17818 LOAD: AVG 1.56014 MAX 1.60138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28271 LDB: ============== END OF LOAD BALANCING =============== 17818 SMD 780400 -15.6517 -9.43403 -2.26494 0 0 -55.9504 PRESSURE: 780400 -11802.1 171.273 247.171 171.273 -11839.2 59.5761 263.977 46.4878 -14042.3 GPRESSURE: 780400 371.773 130.429 194.662 181.37 507.395 -33.0368 119.165 123.102 -1590.52 PRESSAVG: 780400 527.72 -17.4519 49.7681 -17.4519 781.975 36.0412 67.38 23.3906 -1341.36 GPRESSAVG: 780400 531.54 -20.7655 46.859 -10.0215 772.424 43.4383 73.4194 15.115 -1350.78 ENERGY: 780400 6485.6401 12205.7847 4998.2517 248.5478 -113128.2261 971.7691 5.0082 0.0000 35393.9140 -52819.3105 310.0995 -88213.2245 -52623.9235 309.7905 -12561.1888 -237.1169 456441.7942 -10.5555 -15.6050 SMD 780500 -15.809 -9.34126 -2.86272 0 -0 151.368 PRESSURE: 780500 -11374.6 -299.822 59.669 -299.822 -11678.8 111.987 69.2792 98.0873 -13902 GPRESSURE: 780500 870.715 -196.397 17.071 -186.981 834.667 145.268 129.515 112.255 -1321.65 PRESSAVG: 780500 625.777 -71.6248 -6.24227 -71.6248 752.892 71.4471 6.62232 58.4989 -1329.33 GPRESSAVG: 780500 626.433 -69.4139 -5.1132 -72.5407 759.102 78.1417 -0.406827 58.0849 -1326.47 ENERGY: 780500 6557.8533 12316.9017 4978.0976 247.3447 -113382.7796 1343.6696 4.5236 0.0000 35143.0357 -52791.3534 307.9014 -87934.3892 -52613.3380 310.5065 -12318.4980 127.9098 455577.3519 16.4476 19.6873 SMD 780600 -15.6544 -9.52085 -3.08772 0 -0 229.183 PRESSURE: 780600 -12145.1 -291.931 82.5897 -291.931 -11170.3 189.073 93.4249 175.066 -13791.2 GPRESSURE: 780600 124.985 -27.0248 -84.6716 -94.1367 619.141 12.8704 55.98 156.597 -1917.91 PRESSAVG: 780600 526.389 -27.5238 39.8255 -27.5238 753.179 42.1393 44.559 26.2148 -1310.21 GPRESSAVG: 780600 522.671 -12.0903 51.0862 -21.1629 747.196 30.2314 42.4734 36.6475 -1310.65 ENERGY: 780600 6379.1191 12355.6805 5077.8505 261.3033 -113034.8108 857.5093 4.1200 0.0000 35363.1962 -52736.0319 309.8303 -88099.2281 -52548.0870 310.4874 -12368.8494 -391.2602 456270.4034 -10.2149 -13.5942 SMD 780700 -15.8497 -9.2913 -2.57929 0 -0 52.2092 PRESSURE: 780700 -11551.7 -294.721 122.383 -294.721 -10914.7 14.9043 141.746 0.435505 -12777.2 GPRESSURE: 780700 662.87 -117.492 -32.994 -110.288 902.761 55.2093 -9.88646 76.0668 -1122.29 PRESSAVG: 780700 455.887 -195.309 152.821 -195.309 849.624 55.3689 168.951 40.3118 -1260.61 GPRESSAVG: 780700 456.785 -207.611 132.891 -187.971 838.385 62.702 177.702 32.3755 -1268.28 ENERGY: 780700 6431.9562 12356.4609 4992.8570 276.5058 -113470.1130 1270.5437 5.0900 0.0000 35308.6630 -52828.0365 309.3525 -88136.6995 -52640.5342 310.5979 -11747.8791 147.7790 455529.2447 14.9677 8.9626 SMD 780800 -15.7965 -9.19872 -2.59134 0 -0 56.0471 PRESSURE: 780800 -11723.9 -72.9395 87.6088 -72.9395 -11387.8 157.542 111.74 145.524 -13558.4 GPRESSURE: 780800 481.038 -102.829 112.465 -280.623 743.101 120.064 196.862 112.576 -1465.2 PRESSAVG: 780800 539.178 -96.7773 164.488 -96.7773 738.86 99.5215 187.343 85.2586 -1287.65 GPRESSAVG: 780800 540.248 -85.7228 177.424 -113.515 759.916 103.772 184.434 80.9109 -1285.01 ENERGY: 780800 6421.2195 12277.9424 5041.7937 228.1615 -113284.7326 1095.3761 5.2678 0.0000 35351.9456 -52863.0260 309.7318 -88214.9716 -52674.1565 309.3523 -12223.3386 -80.3520 455800.0965 -3.2032 5.0519 SMD 780900 -16.0645 -9.38924 -2.93739 0 -0 175.918 PRESSURE: 780900 -11777.7 -248.056 277.191 -248.056 -11437.7 100.821 305.026 92.7494 -13093.9 GPRESSURE: 780900 621.052 -326.487 289.325 -182.504 741.096 74.1948 233.048 68.8568 -994.394 PRESSAVG: 780900 608.746 -160.08 90.2917 -160.08 725.033 60.7243 116.637 50.0907 -1223.94 GPRESSAVG: 780900 607.651 -167.995 87.1658 -151.055 726.01 60.5352 115.022 68.2122 -1223.19 ENERGY: 780900 6482.1807 12339.6555 5030.0323 258.8639 -113637.5263 1433.3122 5.7848 0.0000 35269.8222 -52817.8748 309.0122 -88087.6969 -52635.3700 310.3184 -12103.0866 122.5849 455456.0274 36.6145 36.8244 SMD 781000 -16.13 -9.46381 -3.13751 0 -0 245.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 781000 -11924.8 -604.035 93.7615 -604.035 -11093 239.493 115.293 236.159 -13277.8 GPRESSURE: 781000 701.701 -175.333 17.1155 -343.068 1013.11 205.405 92.1768 289.192 -1291.36 PRESSAVG: 781000 484.827 -113.068 132.525 -113.068 781.854 32.0606 157.707 26.8533 -1206.88 GPRESSAVG: 781000 486.256 -99.302 135.447 -118.121 766.511 32.8613 157.148 17.0672 -1200.43 TIMING: 781000 CPU: 17825.3, 0.0228106/step Wall: 17825.3, 0.0228106/step, 33.0691 hours remaining, 176.097656 MB of memory 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 6483.0117 12247.4679 5046.6656 252.1740 -113419.0474 1262.0618 3.6384 0.0000 35222.9447 -52901.0832 308.6015 -88124.0279 -52719.1052 309.5786 -12098.5488 141.1511 455020.5354 19.9342 17.4459 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 -15.4192 -9.86879 -3.13997 0 -0 245.598 PRESSURE: 781100 -11563.4 -116.312 446.217 -116.312 -11461.6 555.804 470.566 542.272 -13510.5 GPRESSURE: 781100 654.75 -112.382 117.652 -199.405 835.829 288.282 189.121 175.304 -1325.34 PRESSAVG: 781100 542.078 -165.664 90.5586 -165.664 871.175 74.4552 113.242 67.1093 -1392.82 GPRESSAVG: 781100 540.059 -180.419 85.0649 -158.461 881.222 65.8288 112.108 71.8861 -1394.45 ENERGY: 781100 6401.2965 12407.1703 5060.0568 255.2460 -113345.2659 1255.5677 4.5797 0.0000 35157.6016 -52803.7474 308.0290 -87961.3489 -52619.1772 309.9615 -12178.5142 55.0808 454861.6750 6.8094 8.9443 SMD 781200 -15.4322 -10.1365 -3.01348 0 -0 201.307 PRESSURE: 781200 -11158.7 -682.798 -9.0629 -682.798 -10810.6 -188.523 20.8864 -205.134 -13730.7 GPRESSURE: 781200 745.83 -392 -94.5404 -296.11 1244.7 -62.9008 -16.2675 3.81156 -1394.12 PRESSAVG: 781200 540.728 -146.142 58.5698 -146.142 754.958 -8.12347 85.8828 -22.499 -1325.09 GPRESSAVG: 781200 542.587 -142.69 52.193 -141.244 750.76 -6.95261 88.2633 -26.9436 -1328.61 ENERGY: 781200 6490.8976 12295.5736 5006.4087 264.9276 -113509.5478 1202.8268 7.1826 0.0000 35510.0915 -52731.6394 311.1173 -88241.7309 -52546.8808 310.3133 -11900.0014 198.8039 454257.8940 -9.8009 -11.7539 SMD 781300 -16.0732 -9.92892 -2.89386 0 -0 159.405 PRESSURE: 781300 -11204 -222.028 -160.76 -222.028 -11261.3 -139.403 -135.412 -155.499 -13841.9 GPRESSURE: 781300 598.193 148.417 -7.75067 -95.3868 718.312 34.302 151.08 -97.9372 -1714.19 PRESSAVG: 781300 565.385 -149.058 47.1734 -149.058 791.374 100.076 74.3224 82.3207 -1339.72 GPRESSAVG: 781300 562.688 -142.102 58.4423 -157.339 789.634 99.41 78.322 81.8587 -1340.8 ENERGY: 781300 6443.7429 12407.9399 5023.2687 268.0887 -113534.3770 1227.7942 4.3033 0.0000 35344.7933 -52814.4459 309.6691 -88159.2392 -52627.7936 310.8409 -12102.4034 -132.5630 455275.9429 5.6806 3.8420 SMD 781400 -15.5871 -9.67084 -2.63346 0 -0 68.596 PRESSURE: 781400 -11588.3 -183.394 -315.767 -183.394 -11195.8 243.988 -292.809 233.795 -13869.9 GPRESSURE: 781400 661.307 -35.0708 -188.396 -43.7916 672.838 215.302 -141.604 57.5822 -1682.95 PRESSAVG: 781400 565.3 -240.539 33.2184 -240.539 749.612 -20.0504 56.0026 -32.8042 -1276.48 GPRESSAVG: 781400 566.397 -247.185 43.6074 -238.705 755.363 -23.8463 50.6775 -27.7403 -1271.01 ENERGY: 781400 6416.3127 12408.6604 5022.9970 271.8794 -113020.5099 946.2231 3.0915 0.0000 35209.4813 -52741.8644 308.4836 -87951.3457 -52553.6309 309.7189 -12218.0070 -116.2698 455550.4029 12.8112 16.9166 SMD 781500 -15.7321 -9.75631 -2.71521 0 -0 96.649 PRESSURE: 781500 -11772.8 -329.607 -185.331 -329.607 -11275.4 168.665 -172.036 159.6 -13275 GPRESSURE: 781500 484.584 -292.459 -188.561 -213.387 720.48 281.07 16.4328 239.579 -1090.22 PRESSAVG: 781500 572.432 -111.721 81.0658 -111.721 722.862 130.079 98.4569 121.143 -1300.4 GPRESSAVG: 781500 570.489 -109.399 72.6424 -115.31 721.651 144.435 100.351 117.572 -1304.92 ENERGY: 781500 6524.4852 12244.9706 5027.8670 238.9477 -113354.7792 1200.2089 3.3474 0.0000 35293.4233 -52821.5292 309.2190 -88114.9525 -52644.3464 309.8939 -12107.7038 38.2808 454976.0581 -1.7006 -4.2600 SMD 781600 -15.1124 -9.58308 -2.53581 0 -0 33.9778 PRESSURE: 781600 -12328.8 -114.009 137.426 -114.009 -11319.4 -140.003 153.105 -148.286 -13942.6 GPRESSURE: 781600 -71.4967 -40.586 10.6602 38.0245 481.34 22.2643 -34.5864 90.5885 -1586.79 PRESSAVG: 781600 517.889 -61.1541 74.9695 -61.1541 702.058 112.805 88.0818 100.923 -1228.96 GPRESSAVG: 781600 522.862 -67.0813 71.8887 -74.3146 697.994 104.143 87.6612 98.0149 -1232.11 ENERGY: 781600 6552.1465 12298.9075 5024.1025 253.3386 -113071.9845 916.4955 3.4358 0.0000 35148.5608 -52874.9971 307.9498 -88023.5580 -52681.5135 310.1370 -12530.2483 -392.3140 456222.9493 -3.0036 -3.7496 SMD 781700 -15.4853 -9.57366 -2.6035 0 -0 57.1458 PRESSURE: 781700 -11599.4 -358.701 221.385 -358.701 -11074.3 96.924 241.839 89.0781 -13526.2 GPRESSURE: 781700 650.538 -217.808 -9.2444 -345.119 970.355 178.351 170.231 49.2669 -1125.61 PRESSAVG: 781700 529.628 -194.437 -15.0528 -194.437 679.065 64.8803 3.29371 58.602 -1210.26 GPRESSAVG: 781700 528.542 -191.555 -18.7756 -178.621 693.357 59.4161 5.49088 60.0618 -1205.31 ENERGY: 781700 6404.4627 12189.6358 5016.4289 239.7694 -113188.8426 1240.4931 2.7503 0.0000 35171.6747 -52923.6276 308.1523 -88095.3023 -52731.0240 309.1607 -12066.6413 165.0933 455735.4718 -0.5241 5.5299 SMD 781800 -15.2173 -9.12098 -2.89781 0 -0 159.041 PRESSURE: 781800 -11840.4 -184.033 251.88 -184.033 -11671.5 46.979 269.73 42.237 -13957.8 GPRESSURE: 781800 618.286 -158.972 201.319 8.49366 409.696 26.716 150.712 56.8083 -1683.85 PRESSAVG: 781800 510.867 -141.968 191.19 -141.968 825.946 92.6906 210.838 87.2024 -1312.83 GPRESSAVG: 781800 511.523 -136.597 189.886 -140.316 822.875 109.368 217.907 81.0252 -1315.9 ENERGY: 781800 6540.1598 12090.1302 5054.6309 224.7128 -113161.2252 1128.2845 2.8285 0.0000 35195.8317 -52924.6468 308.3640 -88120.4785 -52745.2834 308.6958 -12489.8923 -218.6220 456563.5014 7.9931 6.1672 SMD 781900 -15.4557 -8.94974 -2.52188 0 -0 28.0968 PRESSURE: 781900 -12076.9 -4.19674 302.811 -4.19674 -11075.9 267.175 323.614 257.574 -13406.8 GPRESSURE: 781900 588.668 -196.917 359.786 26.5287 736.264 90.6632 367.255 131.067 -1157.61 PRESSAVG: 781900 529.275 -229.975 186.347 -229.975 785.623 95.3847 205.978 86.292 -1321.08 GPRESSAVG: 781900 534.549 -233.409 194.696 -238.425 777.758 74.8288 202.355 91.6742 -1323.51 ENERGY: 781900 6403.7027 12234.3702 5047.3862 244.4748 -113521.8076 1325.1408 2.2908 0.0000 35532.0267 -52732.4153 311.3095 -88264.4420 -52538.6100 309.1561 -12186.5647 55.7738 455181.9811 -2.0602 -3.7332 SMD 782000 -15.123 -8.98532 -2.27059 0 0 -59.5468 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 782000 -11874.3 -214.229 543.046 -214.229 -11099.5 522.546 562.981 508.143 -13394.5 GPRESSURE: 782000 291.509 -202.64 289.322 -90.6949 785.64 481.063 324.463 339.072 -1340.66 PRESSAVG: 782000 525.282 -165.811 223.057 -165.811 789.071 273.456 242.589 261.332 -1244.44 GPRESSAVG: 782000 517.316 -161.603 219.745 -158.622 784.17 283.855 227.847 254.321 -1240.92 TIMING: 782000 CPU: 17848, 0.0227324/step Wall: 17848, 0.0227324/step, 32.9493 hours remaining, 176.097656 MB of memory 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 6466.3575 12298.9690 5057.6970 232.0496 -113225.0814 1035.8429 2.2638 0.0000 35323.3134 -52808.5884 309.4809 -88131.9017 -52624.0636 310.7141 -12122.7654 -87.8384 455442.0234 23.3052 20.1871 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 -15.388 -8.86862 -2.33098 0 0 -38.9168 PRESSURE: 782100 -11366 -114.152 370.991 -114.152 -10260.7 216.61 393.474 215.739 -12826.4 GPRESSURE: 782100 852.557 47.0115 228.492 -112.588 1391.45 291.627 182.944 346.049 -821.716 PRESSAVG: 782100 354.951 -164.895 300.604 -164.895 896.008 85.4259 321.874 80.0122 -1200.29 GPRESSAVG: 782100 355.776 -169.804 288.552 -157.222 897.469 75.6968 329.569 81.3443 -1200.63 ENERGY: 782100 6435.4532 12097.2598 5087.3145 252.2124 -113220.1536 1295.3677 2.1799 0.0000 35088.6317 -52961.7343 307.4248 -88050.3660 -52778.2670 309.2214 -11484.3490 474.0959 455644.8207 16.8903 17.5396 SMD 782200 -15.6054 -9.00691 -2.26378 0 0 -62.6067 PRESSURE: 782200 -12184.5 -307.705 14.2221 -307.705 -10562.4 151.436 33.8447 147.879 -12914.6 GPRESSURE: 782200 572.127 -180.397 -41.9957 -195.269 956.853 128.384 182.007 141.758 -583.611 PRESSAVG: 782200 447.008 -191.996 252.848 -191.996 732.6 117.786 272.989 115.266 -1169.9 GPRESSAVG: 782200 443.567 -194.311 267.751 -195.231 741.335 128.146 278.924 122.339 -1162.14 ENERGY: 782200 6466.3169 12134.4405 4956.2994 253.3424 -113216.0216 1327.5500 1.9658 0.0000 35193.1428 -52882.9637 308.3404 -88076.1065 -52704.7621 309.1741 -11887.1380 315.1230 455970.9288 3.2366 7.5881 SMD 782300 -15.6502 -8.92219 -2.05705 0 0 -134.771 PRESSURE: 782300 -11947.1 -519.714 442.595 -519.714 -11142.2 251.679 460.899 239.551 -12741.4 GPRESSURE: 782300 678.902 -260.067 417.307 -271.951 687.478 80.5543 259.018 15.5927 -400.016 PRESSAVG: 782300 370.042 -165.471 172.763 -165.471 712.224 95.6892 191.287 86.1684 -1136.72 GPRESSAVG: 782300 375.21 -163.911 175.248 -167.238 714.698 98.0858 192.716 86.5537 -1143.35 ENERGY: 782300 6335.0660 12205.2838 4970.6698 264.4949 -113108.3399 1279.0472 1.9204 0.0000 35200.6323 -52851.2255 308.4060 -88051.8577 -52667.9129 308.9298 -11943.5594 322.1212 456447.8309 -18.1527 -17.8143 SMD 782400 -15.7246 -9.11112 -2.01841 0 0 -148.544 PRESSURE: 782400 -12540.8 -533.639 219.091 -533.639 -11779.6 171.579 236.65 147.181 -13496.3 GPRESSURE: 782400 -37.6266 -335.273 201.346 -308.652 562.621 -52.3346 103.569 96.233 -1372.8 PRESSAVG: 782400 425.441 -206.173 145.632 -206.173 668.423 120.584 163.879 101.307 -1054.47 GPRESSAVG: 782400 425.988 -195.665 141.498 -201.26 666.525 118.948 157.094 100.031 -1052.54 ENERGY: 782400 6385.6037 12192.4840 5038.5539 261.4160 -113000.5608 1147.6847 2.1543 0.0000 35088.3651 -52884.2991 307.4224 -87972.6642 -52696.8834 309.4000 -12605.5495 -282.6013 456424.9861 13.1307 13.3249 SMD 782500 -16.1016 -9.59438 -2.78363 0 -0 116.943 PRESSURE: 782500 -11888.1 -462.741 -340.576 -462.741 -11902.9 42.2074 -324.003 18.872 -13858.1 GPRESSURE: 782500 539.765 -277.48 -48.3406 -172.792 415.754 155.932 -237.856 84.8011 -1509.24 PRESSAVG: 782500 502.152 -272.07 129.391 -272.07 687.154 67.3335 148.627 44.1836 -1241.7 GPRESSAVG: 782500 501.935 -280.078 126.067 -274.303 681.741 67.5222 151.698 57.4969 -1238.52 ENERGY: 782500 6327.8677 12342.1255 5022.2230 247.5572 -113109.3467 1214.8414 2.9344 0.0000 35107.5282 -52844.2694 307.5903 -87951.7975 -52653.3065 309.2508 -12549.7131 -184.5725 456003.4167 -17.4639 -18.2805 SMD 782600 -16.0326 -9.82868 -3.36212 0 -0 317.559 PRESSURE: 782600 -12180.6 -351.55 64.9379 -351.55 -11434.6 350.473 81.4854 335.639 -12752.4 GPRESSURE: 782600 693.101 -265.765 67.1423 -207.447 949.067 173.859 137.506 239.129 -754.722 PRESSAVG: 782600 606.366 -248.175 114.792 -248.175 673.521 13.471 130.243 -1.52812 -1226.68 GPRESSAVG: 782600 594.855 -247.734 116.16 -254.079 680.984 8.4258 128.281 -14.0169 -1231.63 ENERGY: 782600 6417.0250 12125.6104 4974.2000 268.8749 -113113.6829 1200.7355 3.2824 0.0000 35291.2901 -52832.6646 309.2003 -88123.9547 -52649.5043 309.2087 -12122.5357 295.8154 455428.9396 17.7370 14.7379 SMD 782700 -16.1919 -10.0877 -3.19732 0 -0 259.962 PRESSURE: 782700 -12638.7 -73.9469 128.413 -73.9469 -11566.1 -53.5658 151.07 -70.3745 -13260.8 GPRESSURE: 782700 86.2191 7.65478 -85.0815 -97.2921 461.879 -110.439 -107.406 -9.31135 -1372.72 PRESSAVG: 782700 527.277 -152.06 161.115 -152.06 695.381 54.9167 181.239 36.3293 -1247.78 GPRESSAVG: 782700 533.012 -154.814 165.622 -153.437 689.729 53.3166 177.825 34.401 -1257.23 ENERGY: 782700 6491.1548 12226.6027 4968.5452 261.5488 -112859.6936 926.6398 4.7953 0.0000 35160.1596 -52820.2474 308.0515 -87980.4070 -52636.7074 309.5789 -12488.5249 -274.8749 455659.3237 -8.3755 -11.4973 SMD 782800 -17.0595 -10.1693 -2.60916 0 -0 55.293 PRESSURE: 782800 -12185.4 -216.177 -118.353 -216.177 -10823.8 124.947 -90.8508 112.184 -12777 GPRESSURE: 782800 414.68 -140.88 -304.285 -177.638 979.377 99.1282 -262.563 342.081 -739.075 PRESSAVG: 782800 411.502 -222.669 120.09 -222.669 712.609 93.9352 147.036 79.5333 -1185.71 GPRESSAVG: 782800 412.102 -217.79 110.721 -217.412 706.589 98.3661 150.576 86.0967 -1186.73 ENERGY: 782800 6374.7902 12205.0719 5023.3991 256.8423 -113111.8014 1222.4509 4.5592 0.0000 35153.9586 -52870.7291 307.9971 -88024.6877 -52682.4996 309.5717 -11928.7124 218.3273 455338.5426 -20.5321 -22.6785 SMD 782900 -16.8043 -10.165 -2.74304 0 -0 101.453 PRESSURE: 782900 -11731.8 -185.203 104.641 -185.203 -11344.2 -173.417 130.04 -192.036 -13184.9 GPRESSURE: 782900 636.173 -210.013 -81.8657 -128.765 435.239 -30.0268 -36.2488 -39.9896 -1108.12 PRESSAVG: 782900 422.133 -136.858 39.526 -136.858 735.399 136.548 63.6987 122.971 -1177.62 GPRESSAVG: 782900 425.559 -131.429 41.7173 -145.113 737.563 136.545 62.2274 119.789 -1164.03 ENERGY: 782900 6400.8958 12143.5856 4999.1675 247.8433 -112894.5526 1069.7874 4.7339 0.0000 35127.2053 -52901.3337 307.7627 -88028.5390 -52716.9399 309.4996 -12086.9931 -12.2370 455899.9178 -6.6947 -0.3012 SMD 783000 -16.2636 -10.2189 -3.04595 0 -0 206.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 783000 -11897.8 147.72 -126.384 147.72 -11446.2 18.5105 -101.055 4.07926 -13566.9 GPRESSURE: 783000 524.293 -62.2636 -315.14 -97.988 608.96 -27.2014 -205.997 -35.642 -1512.85 PRESSAVG: 783000 388.364 -125.089 -7.04931 -125.089 801.54 29.0776 17.6699 11.7475 -1156.85 GPRESSAVG: 783000 386.653 -128.451 -0.465405 -128.579 803.842 28.6553 21.1991 9.46267 -1153.55 TIMING: 783000 CPU: 17870.8, 0.0227826/step Wall: 17870.8, 0.0227826/step, 33.0158 hours remaining, 176.097656 MB of memory 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 6408.3878 12196.3485 5065.4255 243.0334 -112967.3812 897.9078 5.2607 0.0000 35278.7863 -52872.2312 309.0908 -88151.0175 -52677.7029 309.5537 -12303.6163 -126.5309 455065.0680 11.0170 12.3164 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 -16.3897 -10.0035 -2.55674 0 -0 36.0375 PRESSURE: 783100 -11237.4 -273.423 66.0542 -273.423 -11106 -130.5 85.9386 -135.438 -12800.3 GPRESSURE: 783100 1029.45 -234.159 -124.078 -118.906 893.415 116.181 4.29354 -158.038 -871.023 PRESSAVG: 783100 409.915 -52.3823 -32.7848 -52.3823 819.669 -17.0654 -10.7332 -28.1895 -1178.81 GPRESSAVG: 783100 407.289 -48.1372 -38.1155 -38.3026 822.228 -14.8583 -11.8799 -37.8325 -1176.13 ENERGY: 783100 6422.0213 12245.3108 5022.5672 246.8004 -113014.0902 1158.3449 2.4896 0.0000 35057.2017 -52859.3543 307.1494 -87916.5560 -52682.2243 309.2519 -11714.5531 350.6131 454660.2170 16.9247 17.7953 SMD 783200 -16.189 -9.67953 -1.91071 0 0 -188.737 PRESSURE: 783200 -11813.8 -116.314 90.6922 -116.314 -11766.9 -11.8351 112.881 -15.0073 -13261.1 GPRESSURE: 783200 626.82 -27.9928 -127.555 -135.566 508.559 -103.531 86.7063 -108.896 -1198.59 PRESSAVG: 783200 572.99 -151.937 103.552 -151.937 644.832 -92.6309 125.426 -96.7115 -1185.27 GPRESSAVG: 783200 582.994 -162.104 103.011 -153.378 644.549 -93.3898 120.762 -93.3831 -1191.28 ENERGY: 783200 6396.5941 12327.8993 5010.2950 236.0466 -113147.1270 1135.5043 2.6192 0.0000 35099.1000 -52939.0685 307.5165 -88038.1685 -52761.8620 309.1846 -12280.5903 -21.0706 455359.1963 10.8520 12.0864 SMD 783300 -16.0798 -9.64814 -2.4575 0 -0 0.86843 PRESSURE: 783300 -12091.3 -55.4241 273.643 -55.4241 -11300.9 25.3079 290.022 11.033 -13236 GPRESSURE: 783300 118.595 -258.307 188.327 -347.494 937.65 48.3399 392.904 -150.324 -1058.24 PRESSAVG: 783300 482.845 -135.905 152.762 -135.905 753.982 -1.86529 172.497 -7.22621 -1236.95 GPRESSAVG: 783300 478.056 -142.619 150.139 -148.723 759.049 -3.1218 176.357 1.33401 -1237.94 ENERGY: 783300 6340.5865 12283.7157 5088.3098 254.8806 -113096.8602 1165.0067 2.5987 0.0000 34973.9910 -52987.7712 306.4204 -87961.7622 -52802.9540 308.6544 -12209.3700 -0.6656 455164.2435 -0.0405 -0.2786 SMD 783400 -15.3575 -9.93595 -2.58891 0 -0 46.1716 PRESSURE: 783400 -11732 -286.45 66.7511 -286.45 -11539.4 188.691 97.5719 179.943 -13850.2 GPRESSURE: 783400 442.18 16.201 15.4432 -323.481 515.138 57.5497 -4.12553 208.819 -1455.58 PRESSAVG: 783400 584.517 -169.53 -8.10883 -169.53 711.989 -58.0701 15.0845 -67.7498 -1220.55 GPRESSAVG: 783400 583.119 -169.585 -1.92326 -166.214 704.161 -53.6182 13.5249 -65.6051 -1225.79 ENERGY: 783400 6346.5178 12195.7317 5054.6676 250.0353 -113244.6915 1123.5094 4.9758 0.0000 35215.5089 -53053.7451 308.5364 -88269.2540 -52873.2874 308.7233 -12373.8301 -166.0870 454710.1560 25.3190 20.4952 SMD 783500 -15.7876 -10.091 -2.684 0 -0 78.8584 PRESSURE: 783500 -11190.1 -324.743 117.711 -324.743 -10968 -82.6991 150.729 -97.8617 -13049 GPRESSURE: 783500 1161.79 -224.841 32.1747 -161.229 927.906 10.6244 155.432 -93.7959 -683.842 PRESSAVG: 783500 569.065 -113.354 -7.65586 -113.354 611.595 90.3259 23.8432 75.9352 -1135.75 GPRESSAVG: 783500 567.236 -99.7604 -13.1612 -113.266 612.136 91.2518 26.2868 70.4654 -1132.64 ENERGY: 783500 6257.5719 12153.4550 5082.3552 254.6809 -113071.2301 1130.9684 5.6947 0.0000 35095.6020 -53090.9022 307.4858 -88186.5041 -52909.2299 308.1796 -11735.7053 468.6196 454303.3399 14.9699 15.5759 SMD 783600 -15.9045 -9.42463 -2.26093 0 0 -68.4595 PRESSURE: 783600 -11176 42.5176 393.116 42.5176 -11484.4 -59.9338 434.143 -67.9315 -13139.6 GPRESSURE: 783600 903.39 -138.747 332.014 -60.0808 857.238 94.8383 268.703 -63.0413 -1028.47 PRESSAVG: 783600 641.34 -135.583 21.7365 -135.583 573.651 3.36658 57.2933 -7.11722 -1285.7 GPRESSAVG: 783600 636.039 -130.748 33.5937 -140.752 575.991 -3.53645 55.9281 -8.67902 -1287.5 ENERGY: 783600 6349.9072 12093.8852 5062.2920 258.8235 -113298.5357 1308.9577 7.4588 0.0000 35078.9271 -53138.2842 307.3397 -88217.2112 -52952.5297 307.8167 -11933.3382 244.0514 454267.7377 -23.5706 -25.1577 SMD 783700 -16.064 -9.72718 -2.13996 0 0 -110.833 PRESSURE: 783700 -11858.4 -312.306 206.508 -312.306 -11857.2 93.5693 243.299 85.0751 -13350.3 GPRESSURE: 783700 271.336 -247.338 200.683 -405.11 315.369 130.248 142.902 85.1307 -1291.82 PRESSAVG: 783700 611.133 -174.635 151.316 -174.635 437.128 122.923 192.932 119.928 -1132.01 GPRESSAVG: 783700 610.186 -184.377 143.012 -180.738 437.822 129.77 194.048 120.428 -1128.46 ENERGY: 783700 6400.6548 12183.6919 5036.6813 248.5343 -113060.2008 894.9152 6.4599 0.0000 35201.1712 -53088.0922 308.4108 -88289.2634 -52897.9027 307.3225 -12355.2973 -235.0377 456085.3441 -27.9150 -26.8162 SMD 783800 -16.0182 -9.90664 -2.5061 0 -0 16.0159 PRESSURE: 783800 -11346.6 -109.694 -7.82996 -109.694 -11224.8 210.369 24.7324 205.651 -13612.3 GPRESSURE: 783800 754.948 -40.6463 45.9092 -135.428 785.064 89.9912 145.062 210.95 -1415.95 PRESSAVG: 783800 555.272 -209.514 64.5313 -209.514 636.018 21.2882 99.2967 13.3987 -1219.89 GPRESSAVG: 783800 561.724 -206.42 64.323 -202.276 631.128 23.2478 97.7374 23.4255 -1209.83 ENERGY: 783800 6313.1233 12158.4754 5058.9135 243.9253 -113081.6062 1017.0543 4.5969 0.0000 35168.8716 -53116.6459 308.1278 -88285.5175 -52928.7570 307.8731 -12061.2122 41.3529 455572.8510 -9.5328 -5.6579 SMD 783900 -15.7145 -10.1427 -2.31494 0 0 -50.7394 PRESSURE: 783900 -11383.4 151.237 430.074 151.237 -11612.6 -389.646 463.722 -397.987 -13356.2 GPRESSURE: 783900 563.554 43.7532 481.127 167.844 498.248 -362.621 327.403 -269.685 -1354.28 PRESSAVG: 783900 617.636 -115.139 143.588 -115.139 658.341 118.21 176.582 110.552 -1269.58 GPRESSAVG: 783900 622.069 -132.281 143.04 -107.624 666.3 120.182 171.969 104.387 -1282.13 ENERGY: 783900 6324.0939 12221.9236 5011.0294 249.4445 -113178.6953 1010.9301 5.8595 0.0000 35210.4384 -53144.9761 308.4920 -88355.4145 -52960.6873 308.3552 -12117.3930 -97.4938 454418.1905 2.1320 2.0782 SMD 784000 -15.7601 -9.78427 -2.37516 0 0 -30.169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 784000 -11687.4 -29.7866 268.633 -29.7866 -11658.2 98.2194 296.157 81.0104 -13326.3 GPRESSURE: 784000 490.59 -227.361 225.313 -64.5981 702.361 298.322 207.45 72.0809 -1197.87 PRESSAVG: 784000 552.507 -118.643 80.1304 -118.643 636.221 69.4099 110.802 59.8628 -1212.36 GPRESSAVG: 784000 551.02 -101.543 77.43 -128.525 632.613 64.0153 114.407 60.396 -1208.73 TIMING: 784000 CPU: 17893.6, 0.0227883/step Wall: 17893.6, 0.0227883/step, 33.0178 hours remaining, 176.097656 MB of memory 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 6247.0630 12197.0205 5060.2165 249.1050 -113183.8109 993.1477 6.0193 0.0000 35307.6930 -53123.5459 309.3440 -88431.2389 -52936.6053 308.8401 -12223.9537 -1.6394 455736.7961 -7.8781 -8.3659 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 -16.0166 -10.2735 -2.34956 0 0 -39.4069 PRESSURE: 784100 -11652.2 -153.721 147.087 -153.721 -11675.6 54.7136 173.027 46.9934 -13136.2 GPRESSURE: 784100 320.544 -373.83 -76.0726 -112.631 654.504 16.8253 -28.9145 96.1808 -1001.02 PRESSAVG: 784100 642.24 -118.029 40.6683 -118.029 470.803 20.2034 67.8617 6.08051 -1219.65 GPRESSAVG: 784100 644.598 -130.862 54.0793 -103.013 479.227 10.626 66.2669 -0.816907 -1220.82 ENERGY: 784100 6326.2442 12244.3158 5046.0810 258.3314 -113282.9817 1137.3621 4.4819 0.0000 35059.8005 -53206.3647 307.1722 -88266.1652 -53022.7113 308.4583 -12154.6882 -8.6585 456096.3585 -35.5363 -32.3328 SMD 784200 -15.7929 -9.92671 -2.78146 0 -0 110.283 PRESSURE: 784200 -11892.3 -332.352 -182.922 -332.352 -11946.3 10.1645 -166.642 0.973686 -13721.6 GPRESSURE: 784200 243.242 -188.338 -290.151 -39.5008 251.295 90.5068 -154.584 10.4014 -1757.2 PRESSAVG: 784200 595.704 -145.239 164.662 -145.239 627.896 55.1815 185.017 49.3994 -1164.51 GPRESSAVG: 784200 591.675 -132.984 162.627 -144.472 618.121 67.6246 182.191 61.6199 -1170.09 ENERGY: 784200 6375.4036 12130.8357 5008.6028 235.1031 -113119.9789 971.2427 2.6656 0.0000 35077.6301 -53318.4954 307.3284 -88396.1255 -53139.1674 309.0324 -12520.0714 -420.8864 456695.9148 19.6985 13.2343 LDB: ============= START OF LOAD BALANCING ============== 17906.8 LDB: ============== END OF LOAD BALANCING =============== 17906.8 SMD 784300 -15.4852 -9.93438 -2.73035 0 -0 92.1826 PRESSURE: 784300 -10738.1 -13.7512 -52.4299 -13.7512 -11563.3 141.531 -32.5459 135.364 -12896.8 GPRESSURE: 784300 1380.37 -57.4022 -134.168 16.072 774.47 208.352 -12.2493 -22.1969 -815.213 PRESSAVG: 784300 646.446 -26.9171 52.3076 -26.9171 615.958 42.1741 68.7842 35.3612 -1265.62 GPRESSAVG: 784300 650.314 -33.28 49.808 -36.0757 614.119 39.8683 85.0434 20.2636 -1260.54 ENERGY: 784300 6328.6016 12221.8599 4959.9084 236.9483 -113376.6351 1333.1582 4.2091 0.0000 35026.9693 -53264.9802 306.8845 -88291.9495 -53081.3394 308.1667 -11732.7587 446.5431 455906.2055 -1.0721 1.2978 LDB: ============= START OF LOAD BALANCING ============== 17909.1 LDB: TIME 17909.1 LOAD: AVG 1.5592 MAX 1.60817 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27782 LDB: TIME 17909.1 LOAD: AVG 1.5592 MAX 1.60817 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27782 LDB: ============== END OF LOAD BALANCING =============== 17909.1 SMD 784400 -15.5366 -9.5778 -2.61742 0 -0 52.6042 PRESSURE: 784400 -11526.6 63.7276 417.172 63.7276 -11281.3 -313.44 440.025 -315.957 -13321 GPRESSURE: 784400 515.937 -86.3177 348.913 -110.69 651.187 -427.401 270.961 -329.911 -1319.4 PRESSAVG: 784400 654.413 12.3425 -18.7245 12.3425 563.752 66.577 2.27208 59.1823 -1244.01 GPRESSAVG: 784400 648.433 9.50997 -11.1906 13.9231 571.102 53.5483 -5.7188 63.2701 -1245.28 ENERGY: 784400 6315.3407 12090.2220 5035.5821 232.2054 -113060.6694 1037.0874 5.9288 0.0000 35083.0740 -53261.2291 307.3761 -88344.3031 -53076.1444 307.9753 -12042.9857 -50.7599 457168.2860 -8.6137 -8.5809 SMD 784500 -15.867 -9.67949 -2.39314 0 0 -25.6596 PRESSURE: 784500 -12132.6 -126.834 241.546 -126.834 -11551.5 446.752 256.673 437.494 -13616.4 GPRESSURE: 784500 210.433 -213.621 274.899 -161.171 454.329 250.009 346.328 74.3225 -1701.24 PRESSAVG: 784500 468.561 -23.3646 94.8309 -23.3646 814.623 104.049 114.365 97.5006 -1226.55 GPRESSAVG: 784500 476.654 -27.1653 76.7687 -18.1671 809.673 117.96 115.291 101.727 -1223.91 ENERGY: 784500 6341.1658 12005.4251 5033.8400 248.0017 -113286.6413 1081.1419 3.1525 0.0000 35260.7887 -53313.1256 308.9331 -88573.9144 -53123.9004 308.1732 -12433.5103 -345.4923 457506.6987 18.8794 20.8053 SMD 784600 -15.8003 -9.71667 -2.5009 0 -0 11.4283 PRESSURE: 784600 -11367.2 130.715 227.521 130.715 -11003.1 -0.234331 250.465 -9.4576 -13126.5 GPRESSURE: 784600 914.397 176.485 264.659 116.61 981.548 101.552 328.319 -58.923 -978.594 PRESSAVG: 784600 647.41 -25.8529 159.93 -25.8529 706.097 55.7676 182.436 47.4799 -1245.69 GPRESSAVG: 784600 646.113 -24.2341 172.139 -29.9069 707.403 60.0634 180.075 32.9978 -1243.57 ENERGY: 784600 6302.5585 12183.0186 5042.2638 239.4385 -113404.4794 1216.9240 4.6764 0.0000 35144.4799 -53271.1197 307.9141 -88415.5996 -53085.4569 308.1250 -11832.2753 305.7836 455788.4557 35.9399 36.6498 SMD 784700 -16.1136 -10.004 -2.95594 0 -0 169.161 PRESSURE: 784700 -11842.2 -184.6 308.02 -184.6 -11341.8 -241.467 328.402 -249.93 -12805.2 GPRESSURE: 784700 453.324 -50.819 88.3486 -169.017 710.465 2.47145 155.988 -124.52 -875.23 PRESSAVG: 784700 515.493 6.38459 84.5491 6.38459 626.952 -0.190835 105.574 -6.44247 -1229.36 GPRESSAVG: 784700 515.133 10.0809 81.4388 1.66612 622.243 2.08964 95.86 2.31123 -1230.25 ENERGY: 784700 6352.9206 12086.9516 4980.6746 241.1155 -113181.4201 1189.8348 4.8836 0.0000 35061.7143 -53263.3251 307.1889 -88325.0393 -53080.2431 308.5295 -11996.3885 96.1863 456089.3752 -28.9727 -30.9594 SMD 784800 -15.9346 -9.87478 -3.08574 0 -0 213.906 PRESSURE: 784800 -12093.5 43.8067 298.858 43.8067 -11650.9 17.0104 318.574 3.68873 -13129.1 GPRESSURE: 784800 219.474 -6.10694 138.205 46.1067 338.161 -74.6054 64.4269 -136.112 -1323.54 PRESSAVG: 784800 508.96 -27.5051 160.475 -27.5051 636.561 112.067 182.853 98.9122 -1115.1 GPRESSAVG: 784800 509.052 -26.5124 156.381 -22.3583 642.204 97.8819 191.95 100.704 -1122.28 ENERGY: 784800 6243.5557 12043.7032 4989.0312 269.3511 -113328.1471 1118.9981 4.5845 0.0000 35388.5747 -53270.3486 310.0527 -88658.9233 -53078.4440 308.3941 -12291.1857 -255.3015 455558.3444 10.1389 9.6596 SMD 784900 -16.2106 -10.1016 -2.93443 0 -0 160.993 PRESSURE: 784900 -11931.8 59.2086 -263.49 59.2086 -11875.8 -2.30848 -242.96 -10.6022 -13802.3 GPRESSURE: 784900 461.48 9.67075 -91.5144 -35.639 340.1 62.7873 -136.957 129.773 -1580.11 PRESSAVG: 784900 609.332 -79.9479 52.97 -79.9479 689.868 67.8839 72.3557 57.7486 -1330.73 GPRESSAVG: 784900 610.575 -79.9626 55.8416 -78.0797 689.641 80.3335 75.4037 53.573 -1329.54 ENERGY: 784900 6336.3117 12266.7809 5011.4179 275.6422 -113509.5342 1210.4917 4.8953 0.0000 35133.2866 -53270.7078 307.8160 -88403.9944 -53084.2062 308.2033 -12536.6193 -259.5086 455294.7745 -10.5084 -9.7757 SMD 785000 -16.109 -10.2485 -2.66107 0 -0 65.6831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 785000 -12129.1 83.2459 44.6796 83.2459 -11439.9 101.373 65.3732 83.5997 -13465.9 GPRESSURE: 785000 631.432 -57.4667 99.4274 97.993 961.779 95.4725 138.842 17.8763 -1264.96 PRESSAVG: 785000 585.83 -96.0314 13.2115 -96.0314 635.528 136.408 33.3512 121.913 -1225.35 GPRESSAVG: 785000 590.527 -91.3355 9.06102 -103.475 637.049 130.698 29.9032 119.078 -1221.68 TIMING: 785000 CPU: 17916.4, 0.0227537/step Wall: 17916.4, 0.0227537/step, 32.9613 hours remaining, 176.097656 MB of memory 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 6317.0761 12050.2502 5045.6072 254.8546 -113467.1312 1318.6525 4.8831 0.0000 35150.0890 -53325.7185 307.9632 -88475.8074 -53141.4202 308.1140 -12344.9676 109.4182 455799.0297 -1.3308 1.9658 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 -15.5004 -9.77196 -2.21133 0 0 -90.902 PRESSURE: 785100 -11381.3 -105.849 -594.488 -105.849 -11386.6 367.9 -572.645 349.555 -13094.1 GPRESSURE: 785100 1025.89 -123.622 -253.482 -10.7068 822.987 187.734 -167.314 298.082 -931.205 PRESSAVG: 785100 639.597 -66.1706 -2.60315 -66.1706 618.618 38.5088 19.4677 23.2393 -1237.59 GPRESSAVG: 785100 629.577 -65.9182 1.98869 -57.5962 608.813 37.3499 30.3998 32.3538 -1245.8 ENERGY: 785100 6315.4269 12196.3519 5034.7170 264.5144 -113441.0830 1472.0878 3.2714 0.0000 34870.7381 -53283.9755 305.5157 -88154.7136 -53104.1806 307.4459 -11953.9859 305.8907 455816.5120 6.8733 -2.4692 SMD 785200 -15.8684 -9.50373 -2.53696 0 -0 21.8734 PRESSURE: 785200 -11653.4 -464.899 -108.073 -464.899 -11482.3 168.877 -90.0784 147.825 -13094.6 GPRESSURE: 785200 685.811 -293.023 105.141 -63.0712 725.99 61.7531 102.412 140.242 -941.349 PRESSAVG: 785200 586.3 -101.884 55.0938 -101.884 590.729 189.528 75.4827 172.987 -1184.9 GPRESSAVG: 785200 588.471 -103.136 49.9939 -103.29 598.06 190.812 71.4272 174.509 -1179.88 ENERGY: 785200 6333.0868 12124.0321 5045.2176 244.8554 -113391.2274 1271.4433 2.7009 0.0000 35029.5535 -53340.3378 306.9072 -88369.8914 -53159.8582 307.7750 -12076.7622 156.8176 455420.7803 -2.6230 2.2167 SMD 785300 -15.4153 -9.71984 -2.64479 0 -0 58.9829 PRESSURE: 785300 -12067.7 -226.012 250.452 -226.012 -11662.2 255.095 269.121 224.779 -13547 GPRESSURE: 785300 370.636 -42.5278 148.508 71.0363 309.191 42.8732 225.881 151.808 -1410.33 PRESSAVG: 785300 577.796 -33.1761 42.5026 -33.1761 673.142 127.26 61.1306 97.8559 -1231.76 GPRESSAVG: 785300 571.192 -33.4814 39.4832 -43.803 669.762 109.752 55.1129 110.638 -1222.1 ENERGY: 785300 6324.6629 12193.3419 4993.8015 223.2874 -113640.0660 1266.3360 3.6179 0.0000 35227.1173 -53407.9012 308.6381 -88635.0185 -53223.9851 307.8185 -12425.6533 -243.5004 455282.2246 6.3926 6.2853 SMD 785400 -15.3003 -9.07427 -3.02924 0 -0 192.194 PRESSURE: 785400 -12475.5 -361.474 253.873 -361.474 -11841 -127.187 273.088 -153.989 -13626.2 GPRESSURE: 785400 -183.802 -185.636 -75.9021 -141.749 262.148 18.9811 109.672 -120.968 -1501.87 PRESSAVG: 785400 518.363 0.411636 109.782 0.411636 713.782 88.8097 127.223 58.5519 -1179.87 GPRESSAVG: 785400 519.165 5.42787 120.087 0.678732 709.942 101.836 130.421 46.0521 -1186.23 ENERGY: 785400 6394.5263 12278.3064 5005.0526 254.1983 -113424.1143 1035.0344 3.6048 0.0000 35047.4254 -53405.9661 307.0637 -88453.3916 -53223.9099 308.0659 -12647.5500 -474.5081 455853.9397 17.4243 14.2922 SMD 785500 -15.3538 -9.51127 -2.46368 0 0 -4.62837 PRESSURE: 785500 -11606.2 100.335 115.819 100.335 -11303.2 17.4624 138.28 -10.1883 -12966.1 GPRESSURE: 785500 445.822 223.84 -20.8092 124.037 851.133 127.397 -21.6797 39.3902 -1084.55 PRESSAVG: 785500 485.269 -96.9526 28.0478 -96.9526 680.347 -19.8042 49.538 -46.1069 -1114.86 GPRESSAVG: 785500 487.893 -101.902 23.6017 -86.9709 692.119 -20.5338 43.3362 -42.5704 -1119.29 ENERGY: 785500 6380.3876 12196.2845 4972.3732 242.2199 -113653.7918 1424.0753 4.0752 0.0000 35131.6093 -53302.7668 307.8013 -88434.3761 -53117.7468 308.3849 -11958.4784 70.8017 456146.3087 16.9181 20.2417 SMD 785600 -15.9631 -9.16738 -2.32551 0 0 -52.976 PRESSURE: 785600 -11591 -170.119 -141.386 -170.119 -11114.7 -92.0108 -120.927 -106.178 -13442.9 GPRESSURE: 785600 441.374 -102.574 15.0246 -39.0193 803.249 -200.089 -153.87 54.7673 -1345.12 PRESSAVG: 785600 411.8 -129.819 32.5296 -129.819 657.318 103.039 53.0691 81.8803 -1199.59 GPRESSAVG: 785600 408.169 -129.78 36.9264 -135.612 657.882 105.391 60.8896 72.5087 -1203.97 ENERGY: 785600 6223.2715 12277.0009 4933.1738 235.0000 -113536.2587 1393.9065 2.1303 0.0000 35157.5920 -53314.1837 308.0290 -88471.7757 -53128.1488 308.0582 -12049.5399 -33.4979 456575.8962 -43.4896 -45.9734 SMD 785700 -15.4649 -9.15047 -2.20225 0 0 -96.1421 PRESSURE: 785700 -12004.9 -262.869 166.782 -262.869 -11364.4 376.734 187.756 353.252 -13360.6 GPRESSURE: 785700 193.005 -279.305 -1.4137 -72.9043 865.957 383.944 311.74 391.577 -1364.29 PRESSAVG: 785700 444.35 -128.056 21.1012 -128.056 773.179 -37.2418 44.2737 -58.4813 -1232.42 GPRESSAVG: 785700 458.903 -116.708 19.4475 -123.848 768.535 -44.0857 46.1674 -50.5979 -1222.61 ENERGY: 785700 6407.2702 12211.7714 4969.1185 224.9594 -113778.9354 1377.2581 3.2329 0.0000 35175.9960 -53409.3289 308.1902 -88585.3249 -53227.8010 308.7939 -12243.3076 -101.7766 456493.5014 -4.9622 1.6083 SMD 785800 -15.4123 -9.56763 -2.52357 0 -0 15.136 PRESSURE: 785800 -11946.4 -256.861 -312.073 -256.861 -12000.9 -225.054 -287.162 -243.176 -13271.4 GPRESSURE: 785800 139.181 -91.4303 -118.402 -33.0923 482.05 -195.845 -11.1517 -272.019 -1418.4 PRESSAVG: 785800 350.479 -132.292 77.2275 -132.292 681.842 -45.0243 103.293 -66.5867 -1090.78 GPRESSAVG: 785800 355.01 -137.932 65.883 -136.049 686.785 -37.7391 113.048 -60.639 -1084.89 ENERGY: 785800 6328.8725 12167.4602 5033.6402 233.4523 -113544.3936 1175.4295 4.2318 0.0000 35323.2316 -53278.0756 309.4802 -88601.3072 -53089.3741 307.4753 -12406.2302 -265.7227 456615.5868 -19.4871 -14.3649 SMD 785900 -15.1085 -9.74069 -2.66564 0 -0 64.1435 PRESSURE: 785900 -12403.8 -212.59 142.373 -212.59 -11832.1 178.904 158.638 167.243 -12924.4 GPRESSURE: 785900 371.896 -91.7645 10.2604 -51.8741 591.039 64.5466 342.048 128.473 -872.869 PRESSAVG: 785900 512.488 -85.5652 174.261 -85.5652 630.557 -50.7501 196.489 -63.1895 -1046.29 GPRESSAVG: 785900 508.487 -88.0584 182.606 -88.3969 631.751 -55.3273 183.199 -65.1209 -1058.81 ENERGY: 785900 6420.7468 12177.6077 4962.5492 247.2818 -113449.4349 1267.5502 2.9049 0.0000 35106.0637 -53264.7305 307.5775 -88370.7942 -53086.3703 308.8066 -12386.7922 30.0221 456416.1319 32.2525 27.1437 SMD 786000 -15.5569 -9.80326 -2.60293 0 -0 42.0094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 786000 -12422.1 -92.9467 525.329 -92.9467 -11743.3 70.382 545.008 60.8475 -13306.3 GPRESSURE: 786000 459.888 -4.25376 430.21 -105.925 736.183 59.8002 326.354 83.2722 -1051.52 PRESSAVG: 786000 410.139 -191.702 92.2882 -191.702 637.645 -77.4064 108.44 -88.2169 -1144.22 GPRESSAVG: 786000 409.565 -190.905 98.1075 -191.87 628.294 -79.1065 99.7675 -82.3778 -1137.05 TIMING: 786000 CPU: 17939.1, 0.0227776/step Wall: 17939.1, 0.0227776/step, 32.9896 hours remaining, 176.097656 MB of memory 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 6385.8455 12178.4522 4985.2527 238.6869 -113464.7259 1358.1740 2.5069 0.0000 35088.3528 -53227.4549 307.4223 -88315.8077 -53041.4448 308.5930 -12490.5662 48.1835 456536.0247 -32.1453 -33.0653 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 -16.3978 -9.70908 -2.71275 0 -0 79.8131 PRESSURE: 786100 -11748.4 -142.111 711.434 -142.111 -11347.5 83.0731 729.036 64.7426 -13191.3 GPRESSURE: 786100 785.501 -224.85 479.252 -187.879 822.867 49.542 320.476 -17.6954 -1129.51 PRESSAVG: 786100 500.631 -215.245 259.559 -215.245 660.204 -46.7396 279.377 -61.9259 -1111.91 GPRESSAVG: 786100 491.483 -220.791 253.217 -200.284 660.984 -45.6724 280.481 -63.9096 -1110.01 ENERGY: 786100 6378.1323 12267.9291 5006.0588 234.5559 -113467.9297 1257.5560 2.3923 0.0000 35199.6432 -53121.6621 308.3974 -88321.3053 -52936.6312 309.3006 -12095.7168 159.6182 456129.5529 16.3073 14.1505 SMD 786200 -15.866 -9.36772 -2.63708 0 -0 53.1781 PRESSURE: 786200 -12189.1 -5.62499 420.103 -5.62499 -12217.2 -117.055 434.052 -140.388 -13687.7 GPRESSURE: 786200 163.919 -182.055 212.697 -88.4207 -38.2606 -16.7499 158.85 -53.4194 -1543.35 PRESSAVG: 786200 583.711 -35.3217 170.457 -35.3217 633.353 -23.6773 185.924 -44.9104 -1119.14 GPRESSAVG: 786200 585.475 -29.132 174.737 -39.4716 628.92 -26.8007 188.867 -49.5892 -1126.37 ENERGY: 786200 6354.3799 12179.9648 4953.0903 263.6636 -113115.7339 1099.9103 2.2392 0.0000 35066.6261 -53195.8597 307.2320 -88262.4858 -53008.4394 308.7483 -12697.9824 -472.5647 455602.3562 32.6423 29.3424 SMD 786300 -16.0232 -9.51534 -2.63641 0 -0 52.5986 PRESSURE: 786300 -11388.2 99.8506 138.946 99.8506 -11159.7 -183.497 150.049 -215.681 -13458.5 GPRESSURE: 786300 823.119 -125.794 174.145 -71.0977 921.249 -95.6855 145.179 -196.811 -1167 PRESSAVG: 786300 520.545 -22.5081 129.976 -22.5081 648.175 59.8808 143.225 35.5358 -1142.75 GPRESSAVG: 786300 525.795 -23.6236 135.538 -25.6562 645.506 71.5595 137.441 24.2016 -1139.97 ENERGY: 786300 6286.0944 12281.2678 4978.0012 250.7265 -113680.1927 1485.2415 3.5907 0.0000 35092.9275 -53302.3433 307.4624 -88395.2708 -53115.0440 308.2004 -12002.1268 192.4547 454826.0179 8.6564 10.4426 SMD 786400 -15.8459 -9.43435 -2.56934 0 -0 28.9512 PRESSURE: 786400 -11913.4 158.77 -13.5006 158.77 -11105.5 45.1457 1.31532 22.7857 -13671 GPRESSURE: 786400 307.15 130.445 -122.234 222.37 588.823 -96.2203 71.8928 41.8459 -1581.41 PRESSAVG: 786400 448.843 28.4522 115.399 28.4522 659.794 -73.0866 129.02 -99.0369 -1165.6 GPRESSAVG: 786400 452.841 32.2329 106.817 28.0894 664.517 -80.2377 140.502 -93.719 -1168.62 ENERGY: 786400 6304.0884 12075.0069 4968.5738 248.7359 -113325.2734 1271.1626 3.4150 0.0000 35225.7040 -53228.5868 308.6257 -88454.2908 -53040.2280 308.5218 -12229.9433 -228.4778 455452.2272 -18.9862 -17.0876 SMD 786500 -15.9146 -9.6765 -2.39524 0 0 -31.8787 PRESSURE: 786500 -11527.5 -77.889 282.004 -77.889 -10801.9 304.118 302.352 292.866 -13416.9 GPRESSURE: 786500 1062.79 121.868 215.068 -117.27 1244.77 211.891 164.934 169.417 -1247.68 PRESSAVG: 786500 569.296 3.10108 82.1345 3.10108 622.892 110.07 102.821 93.7585 -1239.08 GPRESSAVG: 786500 570.054 -9.55724 76.6012 2.01187 632.785 116.966 92.2133 79.3328 -1235.9 ENERGY: 786500 6365.5471 12218.7393 5034.4094 273.0493 -113758.7125 1467.3283 4.0044 0.0000 35149.1213 -53246.5134 307.9547 -88395.6347 -53067.5092 309.1432 -11915.4428 353.2940 455108.2049 -15.6291 -11.0190 SMD 786600 -15.5841 -9.40816 -2.90096 0 -0 143.461 PRESSURE: 786600 -11852.1 -156.413 183.224 -156.413 -12049.2 63.0653 195.328 41.3691 -12873.7 GPRESSURE: 786600 638.531 45.1508 82.628 -80.1037 304.523 48.1721 -114.054 33.4971 -908.548 PRESSAVG: 786600 545.614 -88.4877 179.882 -88.4877 601.222 -63.6849 197.68 -80.2643 -1198.99 GPRESSAVG: 786600 530.875 -86.0291 176.493 -82.22 599.107 -81.4666 200.574 -59.2861 -1193.5 ENERGY: 786600 6338.9158 12012.3603 5025.5119 262.8161 -113458.1706 1114.0737 3.0274 0.0000 35380.1894 -53321.2760 309.9792 -88701.4654 -53128.3785 308.8502 -12258.3375 11.5021 456203.1367 -17.3838 -21.1713 SMD 786700 -15.7835 -9.61839 -2.76479 0 -0 95.8097 PRESSURE: 786700 -11725.6 -366.162 387.347 -366.162 -11341.9 -99.4141 397.786 -116.625 -12653.3 GPRESSURE: 786700 411.631 -166.096 239.563 -303.092 632.958 -42.709 341.592 -42.5155 -971.521 PRESSAVG: 786700 437.164 -183.46 37.3052 -183.46 658.972 40.1714 47.3039 22.0566 -1153.81 GPRESSAVG: 786700 439.577 -178.264 43.6463 -181.314 650.316 46.8686 45.0107 21.3098 -1166.57 ENERGY: 786700 6295.2789 12292.2899 5019.7878 237.3755 -113354.1987 1106.7911 2.2590 0.0000 35020.2039 -53380.2126 306.8252 -88400.4165 -53196.7322 307.5347 -11906.9329 24.3558 456572.5114 -19.2254 -25.5596 SMD 786800 -16.1003 -9.3018 -2.39664 0 0 -32.4325 PRESSURE: 786800 -11487.4 -208.794 250.605 -208.794 -11196.3 35.2142 260.137 22.4712 -13337 GPRESSURE: 786800 625.633 -288.232 199.92 -240.992 1058.72 172.541 150.425 154.243 -1308.76 PRESSAVG: 786800 594.469 -96.8847 84.0494 -96.8847 478.189 22.8991 94.1065 8.00041 -1027.67 GPRESSAVG: 786800 602.172 -95.2084 82.0185 -106.302 487.75 23.5003 107.281 7.9557 -1028.61 ENERGY: 786800 6349.2069 11969.0935 5018.7959 243.5490 -113741.7620 1437.3318 2.4010 0.0000 35339.2742 -53382.1097 309.6207 -88721.3839 -53198.1115 308.2620 -12006.8986 125.1977 455145.6229 14.9957 20.4369 SMD 786900 -15.6756 -9.01614 -1.86384 0 0 -217.874 PRESSURE: 786900 -11034 -191.398 -22.3881 -191.398 -11754.8 -205.248 -4.24778 -216.138 -13587.8 GPRESSURE: 786900 746.148 -114.332 -16.6456 67.1849 441.315 -209.941 28.7328 -399.735 -1342.59 PRESSAVG: 786900 687.791 -86.8808 151.447 -86.8808 498.153 -59.9869 166.846 -75.6358 -1130.31 GPRESSAVG: 786900 682.535 -84.3817 153.514 -89.56 506.131 -49.5651 154.409 -85.8617 -1118.54 ENERGY: 786900 6354.7962 12181.8065 4981.3808 242.3866 -113454.4474 1296.2402 2.6129 0.0000 35111.4245 -53283.7996 307.6245 -88395.2242 -53090.4394 307.9077 -12125.5398 -51.7081 456317.7497 18.5431 23.3747 SMD 787000 -15.7134 -8.92145 -2.06626 0 0 -147.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 787000 -11708.1 109.608 -8.98048 109.608 -11888.6 -306.678 12.6539 -311.703 -13423.8 GPRESSURE: 787000 583.752 156.779 210.629 17.3191 275.767 -125.173 246.663 -271.594 -1293.23 PRESSAVG: 787000 682.772 -79.2352 76.0278 -79.2352 645.892 -154.709 96.5971 -161.682 -1188.26 GPRESSAVG: 787000 686.177 -88.6148 70.7973 -70.2565 636.946 -152.667 103.82 -161.224 -1188.54 TIMING: 787000 CPU: 17961.9, 0.0227182/step Wall: 17961.9, 0.0227182/step, 32.8973 hours remaining, 176.097656 MB of memory 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 6399.4005 12170.0922 4959.7740 241.1201 -113503.1997 1277.6773 5.0677 0.0000 35109.4974 -53340.5704 307.6076 -88450.0678 -53154.4536 308.1921 -12340.1917 -144.5693 456022.9012 46.8001 44.8597 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 -15.5871 -9.20883 -2.44934 0 0 -15.1683 PRESSURE: 787100 -10814 -488.336 451.997 -488.336 -11146.3 -170.44 469.838 -179.748 -12803.9 GPRESSURE: 787100 1287.28 -276.875 402.448 -338.237 1068.97 38.5069 269.006 -79.2069 -613.259 PRESSAVG: 787100 660.255 -144.553 107.674 -144.553 546.038 -59.0198 128.338 -64.853 -1153.88 GPRESSAVG: 787100 658.606 -138.403 104.772 -153.605 546.75 -74.0708 129.537 -64.7274 -1162.92 ENERGY: 787100 6311.9704 12234.4656 5020.4145 254.3182 -113688.9131 1501.5575 3.8812 0.0000 35009.9424 -53352.3632 306.7353 -88362.3056 -53169.1104 308.1390 -11588.0926 580.9978 455384.2960 17.4703 14.1445 SMD 787200 -15.5015 -9.81862 -2.75698 0 -0 91.3582 PRESSURE: 787200 -11741.2 -451.436 235.492 -451.436 -12017.4 -384.904 260.365 -380.484 -13199.9 GPRESSURE: 787200 346.054 -136.81 69.4714 -237.076 466.667 -177.945 181.357 -161.128 -1183.8 PRESSAVG: 787200 497.881 -200.787 170.039 -200.787 643.052 -59.5981 189.132 -59.816 -1146.82 GPRESSAVG: 787200 505.404 -204.558 170.293 -190.465 633.489 -52.211 184.5 -59.4254 -1139.51 ENERGY: 787200 6415.5794 12151.9543 5005.7937 248.6173 -113238.0479 1129.6715 4.9834 0.0000 34894.9772 -53386.4711 305.7281 -88281.4483 -53200.4719 307.5801 -12319.4882 -123.6926 456595.6287 -1.9638 -0.2073 SMD 787300 -15.2771 -9.83705 -3.06015 0 -0 196.329 PRESSURE: 787300 -11704 -243.405 631.944 -243.405 -11817.2 -247.774 652.276 -247.422 -13021.1 GPRESSURE: 787300 505.765 -35.5351 175.457 80.9128 628.617 -105.838 170.247 -317.35 -1142.5 PRESSAVG: 787300 612.417 -160.135 116.201 -160.135 618.15 -62.1595 137.859 -60.3177 -1304.72 GPRESSAVG: 787300 611.252 -156.208 130.021 -166.425 627.944 -57.6154 133.688 -61.9352 -1303.82 ENERGY: 787300 6343.5130 12183.9339 5070.1335 233.3315 -113565.7277 1375.8210 3.8101 0.0000 34990.8709 -53364.3137 306.5682 -88355.1846 -53177.1381 307.2661 -12180.7628 -2.7046 456340.9072 -24.7173 -21.5404 SMD 787400 -15.6488 -10.515 -2.90204 0 -0 141.057 PRESSURE: 787400 -12111.6 -408.347 368.384 -408.347 -11629.6 76.0096 382.593 68.2259 -13872.2 GPRESSURE: 787400 526.393 -170.346 136.919 -273.015 709.519 82.7045 133.685 -45.3085 -1675.86 PRESSAVG: 787400 541.537 -220.616 201.59 -220.616 708.373 -4.57456 216.536 -6.90329 -1171.57 GPRESSAVG: 787400 538.874 -224.842 201.068 -218.769 703.84 -12.1371 225.507 -2.01648 -1166.57 ENERGY: 787400 6427.2256 12140.9346 5001.1519 249.6917 -113735.7697 1299.0158 2.8756 0.0000 35199.6633 -53415.2110 308.3976 -88614.8744 -53232.6793 307.6935 -12537.8081 -146.6499 455750.3334 26.1135 25.3799 SMD 787500 -16.0669 -9.56407 -2.55267 0 -0 19.3394 PRESSURE: 787500 -11744.6 -765.771 429.642 -765.771 -11945.9 -78.6253 443.513 -88.2861 -13326.8 GPRESSURE: 787500 831.178 -449.656 99.0483 -482.561 445.561 -92.8811 196.084 -116.487 -1361.29 PRESSAVG: 787500 593.666 -180.17 251.634 -180.17 636.422 73.1657 265.407 66.4353 -1309.54 GPRESSAVG: 787500 593.648 -184.551 244.582 -180.867 644.274 72.8402 267.629 79.9375 -1321.23 ENERGY: 787500 6304.1749 12174.8412 5008.3238 268.0438 -113472.0857 1277.1867 2.7430 0.0000 35100.2972 -53336.4751 307.5270 -88436.7723 -53151.5635 307.6636 -12339.0950 -28.1834 455957.1945 -26.4849 -27.7678 SMD 787600 -15.6097 -9.79771 -2.744 0 -0 85.4576 PRESSURE: 787600 -11619.4 -138.225 -152.74 -138.225 -11753.3 126.193 -137.594 111.493 -12822.9 GPRESSURE: 787600 724.697 -171.215 -74.5771 -69.0378 514.968 244.076 -54.7462 208.504 -888.23 PRESSAVG: 787600 536.554 -52.8595 122.865 -52.8595 646.029 -3.94918 139.785 -17.725 -1090.37 GPRESSAVG: 787600 533.955 -43.7662 132.082 -48.9287 639.86 -2.17453 132.139 -31.9136 -1086.61 ENERGY: 787600 6322.3453 12191.6978 5042.2399 245.6539 -113119.8017 843.9421 2.4615 0.0000 35147.1712 -53324.2901 307.9377 -88471.4612 -53136.6808 308.0172 -12065.1943 117.1449 456127.8588 30.7376 29.0684 SMD 787700 -15.7068 -9.80972 -2.91004 0 -0 142.795 PRESSURE: 787700 -11951.7 50.8134 -37.1176 50.8134 -11699 219.631 -22.1371 206.039 -13364.9 GPRESSURE: 787700 -7.65514 74.2413 32.3284 -49.7239 433.974 281.84 -170.701 314.49 -1441.06 PRESSAVG: 787700 582.29 -66.6058 236.573 -66.6058 511.876 13.1126 251.331 -1.18252 -1090.63 GPRESSAVG: 787700 578.447 -71.9333 229.147 -76.256 505.949 12.2108 256.763 1.98474 -1084.47 ENERGY: 787700 6336.1026 12139.6494 5043.2817 250.6823 -113289.9669 1108.5321 3.1014 0.0000 35098.4548 -53310.1627 307.5108 -88408.6175 -53119.4263 307.7225 -12338.5093 -338.2478 457093.1572 1.1781 -0.0236 SMD 787800 -15.6131 -9.80056 -3.02904 0 -0 183.786 PRESSURE: 787800 -11682.7 -249.645 12.7481 -249.645 -11625.9 -38.3124 24.0626 -48.8457 -13602.8 GPRESSURE: 787800 552.009 -147.576 167.009 -85.8438 695.195 -75.7586 49.6379 -198.873 -1242.4 PRESSAVG: 787800 457.902 -85.1901 201.764 -85.1901 616.525 141.354 213.561 129.438 -1149.85 GPRESSAVG: 787800 465.723 -77.7206 208.112 -90.5811 623.792 151.214 207.62 130.289 -1152.56 ENERGY: 787800 6397.3000 12223.8914 5037.6772 253.4263 -113500.8514 1154.0513 2.3999 0.0000 35227.6321 -53204.4733 308.6426 -88432.1053 -53024.0192 307.9636 -12303.8098 1.6014 456537.1999 -25.1420 -21.0143 SMD 787900 -15.7082 -9.89424 -2.59468 0 -0 32.5456 PRESSURE: 787900 -12201.7 -171.805 -87.9597 -171.805 -12024.5 186.661 -75.2131 168.035 -14185.1 GPRESSURE: 787900 383.139 40.5515 -167.639 104.834 244.444 -39.6224 -184.236 19.8117 -1868.62 PRESSAVG: 787900 507.176 -33.6454 105.987 -33.6454 681.152 -4.96772 117.159 -17.9303 -1177.92 GPRESSAVG: 787900 514.34 -37.0827 104.095 -21.3532 678.604 -11.2396 117.317 -14.4974 -1179.92 ENERGY: 787900 6455.6931 12236.1165 5045.5398 249.4997 -113430.9009 1120.2963 2.6345 0.0000 35163.6556 -53157.4654 308.0821 -88321.1210 -52976.1306 308.9642 -12803.7487 -413.6782 456182.0764 3.4680 4.3413 SMD 788000 -15.8373 -9.59863 -1.99174 0 0 -177.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 788000 -12154.3 -36.497 352.814 -36.497 -11371.9 174.127 378.581 161.525 -13291.4 GPRESSURE: 788000 243.687 83.544 123.235 44.2491 775.132 99.7318 42.9521 163.063 -946.196 PRESSAVG: 788000 520.96 -113.985 227.244 -113.985 656.747 55.2086 247.052 38.536 -1077.85 GPRESSAVG: 788000 512.147 -118.264 222.146 -105.495 653.134 51.0816 243.024 37.0285 -1076.69 TIMING: 788000 CPU: 17984.6, 0.022741/step Wall: 17984.6, 0.022741/step, 32.9239 hours remaining, 176.097656 MB of memory 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 6368.5345 12132.1451 5040.1369 267.3419 -113234.4147 997.1043 2.9720 0.0000 35241.8649 -53184.3151 308.7673 -88426.1801 -52994.7432 308.2956 -12272.5538 24.2075 456026.7764 33.2871 29.5317 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 -15.7587 -9.43368 -2.19516 0 0 -106.94 PRESSURE: 788100 -11739.9 -181.841 518.207 -181.841 -11349.2 277.539 541.106 272.414 -12912.4 GPRESSURE: 788100 666.012 -136.731 224.854 -66.7409 996.775 175.074 214.484 95.2351 -893.622 PRESSAVG: 788100 482.677 -88.9643 97.1392 -88.9643 734.548 96.9404 121.626 86.3098 -1204.46 GPRESSAVG: 788100 482.203 -86.4118 97.4852 -98.2079 735.059 101.927 128.547 78.5751 -1206.43 ENERGY: 788100 6284.4810 12245.7249 4996.8824 249.7527 -113470.4267 1324.2480 2.2960 0.0000 35190.1815 -53176.8600 308.3145 -88367.0415 -52985.3811 309.1900 -12000.5289 256.3883 455659.6077 4.2537 3.6104 SMD 788200 -15.9102 -9.93544 -2.6304 0 -0 43.9103 PRESSURE: 788200 -11830.9 -477.019 32.4331 -477.019 -11335.3 394.262 59.2017 381.826 -13601.7 GPRESSURE: 788200 596.233 -372.05 -204.83 -183.55 780.023 86.3974 71.7091 91.3611 -1471.55 PRESSAVG: 788200 576.555 -179.21 58.2251 -179.21 717.774 80.9713 81.4009 73.0387 -1253.32 GPRESSAVG: 788200 574.776 -177.621 50.2745 -175.91 724.026 77.4075 75.6531 71.5496 -1256.16 ENERGY: 788200 6335.5801 12311.5715 4993.6613 260.5256 -113374.6445 1070.3930 3.1448 0.0000 35296.6670 -53103.1012 309.2474 -88399.7682 -52916.6874 309.3752 -12255.9437 -31.7654 456456.0785 13.6680 14.2151 LDB: ============= START OF LOAD BALANCING ============== 17997.9 LDB: ============== END OF LOAD BALANCING =============== 17997.9 SMD 788300 -16.1467 -9.772 -2.90183 0 -0 137.858 PRESSURE: 788300 -11298.3 -252.496 108.83 -252.496 -11431.8 98.8399 133.642 86.5763 -13839.7 GPRESSURE: 788300 829.617 -69.5365 -8.48651 -121.974 703.761 98.8314 4.8616 123.193 -1534.76 PRESSAVG: 788300 692.777 -152.849 66.8672 -152.849 672.116 -86.314 88.882 -98.7871 -1365.75 GPRESSAVG: 788300 693.617 -141.458 77.1327 -150.262 663.282 -75.7615 93.2216 -99.6403 -1363.76 ENERGY: 788300 6371.4916 12207.5802 5041.1554 242.0693 -113483.0772 1324.5529 3.0250 0.0000 35152.1879 -53141.0149 307.9816 -88293.2028 -52958.4556 308.9841 -12189.9306 -0.4610 456004.8058 -0.2844 -2.2864 LDB: ============= START OF LOAD BALANCING ============== 18000.2 LDB: TIME 18000.2 LOAD: AVG 1.56795 MAX 1.61146 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2889 LDB: TIME 18000.2 LOAD: AVG 1.56795 MAX 1.61146 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2889 LDB: ============== END OF LOAD BALANCING =============== 18000.2 SMD 788400 -15.8895 -9.84387 -2.59917 0 -0 32.3654 PRESSURE: 788400 -12271 -1.40412 439.691 -1.40412 -11543.2 -142.16 456.581 -157.371 -14086.5 GPRESSURE: 788400 -13.2553 18.0903 233.965 -5.59428 717.933 -131.014 216.591 29.4831 -1880.2 PRESSAVG: 788400 657.89 -43.8628 119.226 -43.8628 626.917 -23.5294 139.097 -36.0059 -1220.93 GPRESSAVG: 788400 655.574 -51.3558 110.597 -56.4983 637.228 -26.9895 133.662 -30.5081 -1221.38 ENERGY: 788400 6466.6669 12169.6672 5026.3224 251.8352 -113436.7879 1112.7940 1.7534 0.0000 35249.8147 -53157.9340 308.8370 -88407.7487 -52974.4054 308.9373 -12633.5621 -391.8403 456371.2126 21.2918 23.8075 SMD 788500 -15.581 -9.78362 -2.29042 0 0 -75.2389 PRESSURE: 788500 -11713 -323.537 181.284 -323.537 -11507.5 148.83 203.621 130.907 -13581.4 GPRESSURE: 788500 436.841 -199.246 114.6 -96.7091 643.505 42.8758 43.2603 31.6921 -1496.82 PRESSAVG: 788500 561.54 -57.8849 188.969 -57.8849 684.439 11.4532 210.087 -8.09112 -1293.76 GPRESSAVG: 788500 568.569 -62.1154 183.551 -52.1113 679.957 12.3137 211.214 -3.86671 -1290.22 ENERGY: 788500 6351.8207 12360.6347 5003.7534 253.5320 -113338.1555 1140.7822 3.3016 0.0000 35180.1798 -53044.1511 308.2269 -88224.3310 -52859.2776 309.3083 -12267.2744 -138.8245 457256.8090 -15.9286 -13.8984 SMD 788600 -15.8103 -9.97099 -2.41349 0 0 -32.8329 PRESSURE: 788600 -11086 -249.602 390.349 -249.602 -11580.6 313.843 414.728 293.641 -13426 GPRESSURE: 788600 1034.46 -200.993 193.697 -122.674 889.267 295.976 85.5557 96.6663 -1219.59 PRESSAVG: 788600 659.998 -166.368 73.1884 -166.368 604.05 114.968 96.3813 94.1969 -1327.59 GPRESSAVG: 788600 654.598 -168.518 87.0335 -159.652 601.824 110.778 98.2803 89.6543 -1328.3 ENERGY: 788600 6419.3493 12202.6395 4990.7372 241.8701 -113555.9403 1372.0056 5.0250 0.0000 35211.4769 -53112.8368 308.5011 -88324.3136 -52927.1279 309.0767 -12030.8632 234.7123 455446.8098 -21.1804 -23.9607 SMD 788700 -16.0461 -9.73602 -2.6521 0 -0 49.7114 PRESSURE: 788700 -11207.9 -77.9113 726.322 -77.9113 -12188.5 134.432 743.327 121.418 -13185.5 GPRESSURE: 788700 798.914 -27.9474 413.133 -132.089 120.521 139.915 250.354 -48.7331 -1165.72 PRESSAVG: 788700 742.789 -78.804 228.988 -78.804 615.385 42.0305 250.513 25.7009 -1335.28 GPRESSAVG: 788700 740.22 -74.7355 215.961 -74.6227 614.702 39.1712 258.105 28.9578 -1340.05 ENERGY: 788700 6338.7540 12281.6522 5005.4157 267.8292 -113360.9737 1141.5340 2.6309 0.0000 35219.6068 -53103.5510 308.5723 -88323.1578 -52910.1373 308.5491 -12193.9691 -82.0944 455852.3200 7.6301 4.9560 SMD 788800 -16.2527 -9.98038 -2.81133 0 -0 104.679 PRESSURE: 788800 -11118.1 -60.0448 445.219 -60.0448 -11899.3 -266.839 456.302 -285.74 -13598.4 GPRESSURE: 788800 800.833 -87.57 256.444 -115.121 383.523 -68.8841 77.7001 -136.86 -1444.09 PRESSAVG: 788800 670.254 -47.9289 70.2155 -47.9289 601.682 56.969 83.2219 40.1474 -1183.27 GPRESSAVG: 788800 669.641 -42.0206 82.4044 -59.9821 609.143 63.9301 73.8181 27.1905 -1183.73 ENERGY: 788800 6357.3457 12074.0991 5044.2340 252.0211 -113561.9607 1316.5836 2.9048 0.0000 35404.8370 -53109.9353 310.1952 -88514.7724 -52922.3920 308.4470 -12205.2471 -86.5771 455612.5254 29.5568 31.6853 SMD 788900 -16.2734 -9.91502 -2.88623 0 -0 130.352 PRESSURE: 788900 -11044.6 -328.734 452.402 -328.734 -11130.9 177.193 470.61 156.875 -13511.8 GPRESSURE: 788900 935.436 -314.631 389.283 -1.09369 867.576 168.948 274.369 10.8938 -1112.82 PRESSAVG: 788900 716.723 -58.8824 175.458 -58.8824 584.832 92.9158 193.112 73.7654 -1302.22 GPRESSAVG: 788900 719.848 -73.5998 175.671 -40.8519 574.219 81.7645 197.82 94.9955 -1302.85 ENERGY: 788900 6438.9119 12192.7543 5049.4666 249.3972 -113623.7068 1285.9567 5.0179 0.0000 35261.8884 -53140.3139 308.9427 -88402.2023 -52952.5272 308.9011 -11895.7744 230.0633 455357.0842 -0.2216 -2.9288 SMD 789000 -15.644 -9.85039 -2.86197 0 -0 121.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 789000 -10939.6 -500.63 -87.2109 -500.63 -11600.9 247.651 -72.3378 223.844 -13245.6 GPRESSURE: 789000 993.906 -135.45 -26.8814 -292.431 650.333 143.123 74.5756 194.388 -827.514 PRESSAVG: 789000 742.279 -120.938 95.1005 -120.938 498.291 98.2707 111.784 79.0186 -1236.21 GPRESSAVG: 789000 743.702 -108.827 95.5428 -127.223 502.537 99.4257 107.918 59.2386 -1232.47 TIMING: 789000 CPU: 18007.5, 0.0228712/step Wall: 18007.5, 0.0228712/step, 33.1061 hours remaining, 176.097656 MB of memory 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 6390.9641 12212.6478 5092.4287 249.0931 -113508.2859 1190.3487 4.7155 0.0000 35201.2478 -53166.8403 308.4114 -88368.0880 -52981.1761 309.1303 -11928.7042 272.2415 455457.5211 1.4529 4.5884 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 -15.7781 -9.77097 -2.71051 0 -0 68.6141 PRESSURE: 789100 -12041.5 -72.4551 234.287 -72.4551 -11435.2 275.375 250.257 242.661 -13243.4 GPRESSURE: 789100 114.512 102.283 60.3506 -111.407 582.811 279.06 47.9966 -18.61 -1081.64 PRESSAVG: 789100 627.16 -109.554 75.4701 -109.554 563.847 96.8459 92.3203 66.6109 -1166.86 GPRESSAVG: 789100 633.854 -107.492 68.9501 -121.811 564.353 96.8617 91.5129 72.8786 -1163.47 ENERGY: 789100 6404.0316 12138.4778 5049.4255 237.4988 -113566.2890 1217.6661 5.6649 0.0000 35352.4798 -53161.0446 309.7364 -88513.5244 -52975.0741 308.4179 -12240.0276 -128.1065 456686.3157 8.0484 11.5782 SMD 789200 -15.8007 -9.90323 -2.77718 0 -0 91.4258 PRESSURE: 789200 -11436.7 -136.077 46.0449 -136.077 -11507.8 665.649 57.6247 647.579 -13494.7 GPRESSURE: 789200 776.588 -359.234 47.0715 -46.3595 817.9 447.52 248.595 354.759 -882.629 PRESSAVG: 789200 526.352 -186.484 41.1739 -186.484 723.253 124.671 56.3906 99.3485 -1211.26 GPRESSAVG: 789200 523.617 -182.267 36.2953 -172.386 726.309 126.75 59.1634 100.272 -1209.73 ENERGY: 789200 6397.9439 12185.9027 5032.3700 245.6781 -113533.7754 1276.2319 3.9724 0.0000 35227.0574 -53164.6189 308.6376 -88391.6763 -52975.4626 308.4291 -12146.4079 237.2865 456347.5503 12.7800 13.3997 SMD 789300 -15.3386 -9.67762 -2.60293 0 -0 30.5471 PRESSURE: 789300 -11600.5 -251.233 -29.6054 -251.233 -11874.3 29.3343 -15.7262 17.4923 -13905.6 GPRESSURE: 789300 677.156 -286.597 -149.911 -270.474 452.594 -206.376 -4.76684 -98.8711 -1390.63 PRESSAVG: 789300 518.473 -146.629 69.771 -146.629 618.454 6.98346 81.2069 -7.39822 -1199.66 GPRESSAVG: 789300 507.313 -160.194 75.8292 -157.184 620.881 11.3326 81.8531 -7.49681 -1203.75 ENERGY: 789300 6428.4448 12150.5995 5077.6243 237.8686 -113377.8336 1256.5471 1.9818 0.0000 35057.7478 -53167.0198 307.1542 -88224.7675 -52984.7259 309.0655 -12460.1377 -86.9612 456487.1650 -20.9098 -25.1842 SMD 789400 -15.4869 -9.84798 -2.74612 0 -0 79.941 PRESSURE: 789400 -11640.8 -215.632 -0.775417 -215.632 -11787.3 185.324 10.7584 170.395 -13732.7 GPRESSURE: 789400 494.444 -205.15 -161.218 -120.577 450.744 -147.617 -21.5258 -223.542 -1391.65 PRESSAVG: 789400 546.781 -186.56 62.152 -186.56 685.678 66.4311 74.0861 53.0304 -1216.2 GPRESSAVG: 789400 547.788 -177.252 67.0166 -184.927 680.186 55.01 77.0802 56.0452 -1217.78 ENERGY: 789400 6452.5207 12290.2213 5041.3844 240.6504 -113539.2472 1266.5042 2.3307 0.0000 35101.3902 -53144.2454 307.5365 -88245.6356 -52958.4594 308.6604 -12386.9208 -148.8221 456793.0593 5.4205 3.3977 SMD 789500 -15.6165 -9.92505 -2.79531 0 -0 96.6838 PRESSURE: 789500 -11542.7 -198.728 102.148 -198.728 -11268.5 7.23995 111.568 -11.6532 -13825.7 GPRESSURE: 789500 743.239 -184.206 -100.146 -129.365 894.945 -54.4385 167.651 40.1102 -1246.56 PRESSAVG: 789500 563.962 -77.2461 129.144 -77.2461 791.752 62.2467 144.135 47.7001 -1312.87 GPRESSAVG: 789500 565.923 -89.8329 124.613 -70.8969 788.62 73.4689 140.179 45.3538 -1307.22 ENERGY: 789500 6382.1530 12283.0849 5013.3013 239.7683 -113683.9249 1396.6214 2.8484 0.0000 35213.7667 -53152.3811 308.5211 -88366.1478 -52971.7249 308.5074 -12212.3059 130.5402 455727.4362 14.2813 15.7748 SMD 789600 -16.0122 -9.88171 -2.31134 0 0 -71.7919 PRESSURE: 789600 -11146.2 -108.961 470.679 -108.961 -11762.6 236.36 476.945 218.646 -13773.8 GPRESSURE: 789600 572.94 -118.036 290.178 -235.601 386.053 95.9563 495.464 63.7213 -1273.9 PRESSAVG: 789600 641.564 -163.29 114.038 -163.29 687.558 154.215 121.448 135.075 -1305.34 GPRESSAVG: 789600 642.393 -152.265 112.745 -174.266 689.734 147.599 131.801 129.208 -1314.09 ENERGY: 789600 6392.3709 12231.1490 5074.5050 226.0329 -113437.8220 1129.9657 2.6184 0.0000 35210.1192 -53171.0609 308.4892 -88381.1801 -52988.1132 308.5169 -12227.5679 -104.9675 456236.1958 7.9264 6.0137 SMD 789700 -15.8298 -9.64682 -2.57412 0 -0 19.1472 PRESSURE: 789700 -11420.8 -46.1426 204.449 -46.1426 -10386.3 -123.163 214.137 -148.022 -13756.8 GPRESSURE: 789700 631.88 77.6338 105.719 -50.4908 1166.02 -59.3852 55.3699 -88.1647 -1259.92 PRESSAVG: 789700 592.509 68.4995 116.666 68.4995 667.969 4.058 122.962 -16.7017 -1298.9 GPRESSAVG: 789700 593.148 62.3977 115.417 70.352 666.4 7.17361 117.08 -8.13564 -1296.45 ENERGY: 789700 6445.7135 12253.7625 5044.0665 249.2491 -113229.4186 1038.2703 3.5655 0.0000 35044.0862 -53150.7049 307.0345 -88194.7911 -52968.1318 308.8091 -11854.6516 179.3295 456920.2901 -12.8067 -12.3008 SMD 789800 -15.5363 -9.75842 -3.07385 0 -0 192.405 PRESSURE: 789800 -11242.1 -51.5454 396.803 -51.5454 -11296.3 -0.296667 407.045 -25.0694 -13788.7 GPRESSURE: 789800 567.73 -90.3162 87.1572 -57.4569 628.639 10.3127 33.7058 -30.5762 -1697.02 PRESSAVG: 789800 542.576 17.9899 177.64 17.9899 774.249 51.841 187.853 26.053 -1324.89 GPRESSAVG: 789800 548.168 16.3142 175.581 21.8262 779.965 48.4538 178.817 22.1709 -1321.47 ENERGY: 789800 6454.1484 12189.4899 5077.4388 238.3036 -113322.7206 1140.2574 5.5734 0.0000 35029.2623 -53188.2468 306.9046 -88217.5091 -53012.6062 308.5445 -12109.0388 -166.8830 456280.8228 -2.6897 2.2212 SMD 789900 -15.8389 -9.76753 -2.95223 0 -0 149.808 PRESSURE: 789900 -11698.9 -244.675 442.301 -244.675 -11497.7 -166.789 464.272 -180.641 -13155.2 GPRESSURE: 789900 443.368 -289.232 77.9695 -366.811 515.032 -65.0541 193.872 -165.867 -1028.96 PRESSAVG: 789900 567.68 -19.6579 273.626 -19.6579 691.229 -49.0411 287.065 -67.5741 -1344.76 GPRESSAVG: 789900 572.931 -32.5902 276.395 -15.5088 683.556 -38.6069 288.549 -73.6498 -1349.4 ENERGY: 789900 6327.0617 12223.8170 5010.7593 259.3270 -113293.9667 977.4766 5.0601 0.0000 35313.4000 -53177.0650 309.3940 -88490.4649 -52987.0050 308.7596 -12117.2654 -23.5202 456521.1264 -28.6169 -30.9720 SMDTITLE: TS CURRENT_POSITION FORCE SMD 790000 -16.1437 -9.60602 -3.19788 0 -0 234.798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 790000 -11524.6 149.425 348.521 149.425 -12180 191.307 363.825 175.563 -13501.2 GPRESSURE: 790000 826.721 242.969 95.1264 123.188 488.44 -25.6779 52.8203 -138.282 -1120.99 PRESSAVG: 790000 632.618 44.2451 204.258 44.2451 541.165 30.9272 223.01 13.6646 -1171.44 GPRESSAVG: 790000 623.916 47.7611 212.945 33.9094 546.631 27.1925 231.435 29.533 -1169.51 TIMING: 790000 CPU: 18030.3, 0.0228653/step Wall: 18030.3, 0.0228653/step, 33.0911 hours remaining, 176.097656 MB of memory 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 6349.9898 12162.4264 4994.7470 267.7882 -113619.8828 1367.5987 4.3612 0.0000 35382.3352 -53090.6364 309.9980 -88472.9716 -52903.9356 309.0120 -12401.9527 64.7253 454967.8610 0.7814 0.3446 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 -16.0249 -9.70878 -2.84128 0 -0 110.568 PRESSURE: 790100 -12114 -59.7565 196.786 -59.7565 -11344.3 147.062 215.085 124.657 -13431.2 GPRESSURE: 790100 130.848 85.1088 34.304 -53.6901 947.171 -20.9723 79.3641 122.275 -1415.76 PRESSAVG: 790100 673.582 -31.9521 115.383 -31.9521 651.724 21.3831 133.741 3.98381 -1385.89 GPRESSAVG: 790100 672.588 -27.5505 110.036 -29.9241 652.01 16.6846 132.8 -8.71067 -1381.22 ENERGY: 790100 6395.7713 12141.5366 4964.4212 232.8345 -113153.6049 1029.7653 3.1763 0.0000 35326.6887 -53059.4112 309.5105 -88386.0999 -52877.1470 309.2806 -12296.5187 -112.5816 456110.7605 -20.1928 -18.8743 SMD 790200 -16.2445 -9.47077 -2.47294 0 0 -17.7394 PRESSURE: 790200 -11544.8 -44.1305 -135.173 -44.1305 -11217.2 6.31039 -115.434 -4.61725 -13112.1 GPRESSURE: 790200 560.239 -202.767 -350.594 -191.901 764.02 99.0414 -57.0277 -37.6447 -980.912 PRESSAVG: 790200 704.199 16.5466 98.002 16.5466 716.702 -19.7907 119.02 -36.1285 -1299.14 GPRESSAVG: 790200 703.743 16.3023 93.3567 19.0975 709.558 -16.9004 130.978 -29.9598 -1299.31 ENERGY: 790200 6383.2401 12259.9993 5025.5807 241.2511 -113312.6767 1224.7824 2.5759 0.0000 35144.9989 -53030.2484 307.9186 -88175.2473 -52851.6692 309.6433 -11958.0219 114.4491 455336.0443 40.5887 37.9982 SMD 790300 -16.1195 -9.96358 -3.19792 0 -0 233.77 PRESSURE: 790300 -11856.8 403.262 180.131 403.262 -11661.2 -172.622 191.151 -181.216 -13986.9 GPRESSURE: 790300 501.418 223.394 76.304 -61.5538 614.294 -165.016 122.593 -162.554 -1472.76 PRESSAVG: 790300 667.667 -39.3878 29.112 -39.3878 756.786 21.9504 44.0777 13.2411 -1422.4 GPRESSAVG: 790300 666.578 -35.6995 27.7678 -35.3073 763.37 18.2215 27.3942 11.4466 -1424.22 ENERGY: 790300 6378.4330 12311.6527 5065.6428 246.9547 -113240.1089 1057.4803 2.1564 0.0000 35090.2184 -53087.5706 307.4387 -88177.7890 -52901.7845 308.7100 -12501.6080 -119.0157 455690.9795 0.6836 1.9106 SMD 790400 -15.7328 -10.4113 -3.34263 0 -0 283.692 PRESSURE: 790400 -11140.8 57.2812 -80.426 57.2812 -11402.4 127.87 -66.6431 122.111 -12952.1 GPRESSURE: 790400 1346.78 -62.6076 164.358 -97.2806 1189.03 -41.1015 207.28 -205.147 -728.794 PRESSAVG: 790400 564.419 -104.407 55.1016 -104.407 707.941 16.8366 66.1301 6.82563 -1322.98 GPRESSAVG: 790400 562.56 -105.446 55.6203 -101.922 713.294 11.6223 73.0383 -3.49388 -1323.28 ENERGY: 790400 6352.5704 12191.7673 5085.3343 241.0734 -113607.4092 1433.6280 2.8179 0.0000 35309.5684 -52990.6496 309.3605 -88300.2179 -52803.8996 308.6336 -11831.8022 602.3377 454190.5198 -16.8746 -15.8105 SMD 790500 -15.7373 -9.69194 -2.81903 0 -0 101.45 PRESSURE: 790500 -11243.1 -202.783 377.727 -202.783 -11540.7 42.8978 395.498 38.4495 -13482.7 GPRESSURE: 790500 1107.17 -53.5296 275.938 -170.21 600.888 -130.737 249.727 6.07625 -1308.65 PRESSAVG: 790500 638.547 -103.596 111.247 -103.596 740.247 62.479 126.05 56.0268 -1362.7 GPRESSAVG: 790500 635.098 -101.642 109.149 -110.646 727.194 65.7993 133.623 58.3542 -1362 ENERGY: 790500 6372.7233 12270.9816 5009.5269 249.8258 -113427.0221 1253.8764 3.3888 0.0000 35339.8498 -52926.8496 309.6258 -88266.6993 -52744.3184 309.9073 -12088.8495 133.1355 454412.7246 5.3660 0.0976 SMD 790600 -16.2649 -9.6866 -2.20827 0 0 -111.073 PRESSURE: 790600 -11809 -252.926 183.582 -252.926 -12240.8 351.017 204.293 347.208 -14415.8 GPRESSURE: 790600 398.089 -95.0245 -13.5526 48.9553 309.465 246.183 44.3776 174.531 -2123.12 PRESSAVG: 790600 583.072 -143.657 197.455 -143.657 569.034 110.367 218.622 106.073 -1195.01 GPRESSAVG: 790600 584.718 -139.387 199.304 -136.709 566.622 102.582 210.413 114.524 -1191.21 ENERGY: 790600 6449.0359 12261.7877 5097.1727 245.8700 -113204.7231 961.2156 2.4467 0.0000 35343.9722 -52843.2222 309.6619 -88187.1944 -52660.7045 309.5461 -12821.9053 -471.8538 456137.5464 -14.3010 -13.2896 SMD 790700 -15.6964 -10.0503 -3.16304 0 -0 220.262 PRESSURE: 790700 -11285.8 -410.942 526.204 -410.942 -11856.8 72.9915 544.963 59.2459 -13547.6 GPRESSURE: 790700 776.792 -138.477 320.012 -102.787 296.202 79.0087 242.968 -13.9822 -1229.98 PRESSAVG: 790700 615.61 -210.538 178.47 -210.538 636.15 16.1534 195.485 6.2479 -1227.61 GPRESSAVG: 790700 616.362 -209.75 179.484 -214.013 639.682 19.9163 186.726 9.85163 -1230.9 ENERGY: 790700 6497.8931 12201.5876 5015.7356 245.8996 -113400.3962 1173.0073 2.8343 0.0000 35384.0959 -52879.3429 310.0134 -88263.4388 -52688.7346 309.7895 -12230.1048 -52.3281 456011.0044 8.0507 8.3803 SMD 790800 -15.6811 -10.6237 -3.46555 0 -0 325.007 PRESSURE: 790800 -11784.3 -512.427 278.109 -512.427 -11700.1 -174.373 290.651 -185.947 -13882.1 GPRESSURE: 790800 387.104 -333.781 106.8 -314.014 436.154 -173.647 205.532 -84.2787 -1500.39 PRESSAVG: 790800 708.47 -231.981 140.697 -231.981 598.875 -34.6136 157.804 -47.3206 -1288.13 GPRESSAVG: 790800 703.651 -231.482 144.711 -235.591 605.219 -26.7267 166.015 -43.1903 -1288.98 ENERGY: 790800 6460.1831 12312.4587 5066.4347 254.3559 -113203.8443 988.5684 2.2124 0.0000 35221.1573 -52898.4738 308.5859 -88119.6311 -52708.9131 309.0363 -12455.4868 -225.7121 455976.4907 6.4067 6.6292 SMD 790900 -15.9403 -10.257 -3.0989 0 -0 197.285 PRESSURE: 790900 -11365.5 -392.026 239.944 -392.026 -11486.2 -321.627 235.331 -333.697 -13334.3 GPRESSURE: 790900 904.81 -131.596 162.089 -102.068 700.287 -110.187 171.11 -167.589 -1032.93 PRESSAVG: 790900 555.904 -78.8384 56.6358 -78.8384 694.908 96.8879 59.4507 84.9412 -1319.67 GPRESSAVG: 790900 563.469 -88.4619 56.1351 -72.1025 696.22 93.7914 64.8629 82.5062 -1318.85 ENERGY: 790900 6531.3523 12229.8298 5040.7250 260.1952 -113850.7803 1456.1398 2.1758 0.0000 35339.2442 -52991.1181 309.6205 -88330.3623 -52807.3328 309.7715 -12061.9829 190.7219 454365.8557 -22.9526 -19.7216 SMD 791000 -15.9352 -10.302 -2.79464 0 -0 91.2402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 791000 -11176.7 -415.286 195.333 -415.286 -11020.6 -330.82 207.419 -346.238 -13119.2 GPRESSURE: 791000 1223.13 -274.274 143.239 -144.567 1211.69 -262.244 408.731 -130.677 -1063.95 PRESSAVG: 791000 566.22 -63.7352 142.867 -63.7352 746.875 56.854 147.294 43.145 -1268.41 GPRESSAVG: 791000 572.121 -52.2335 145.504 -66.7295 742.466 64.7606 136.906 37.0507 -1271.2 TIMING: 791000 CPU: 18053, 0.022703/step Wall: 18053, 0.022703/step, 32.85 hours remaining, 176.097656 MB of memory 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 6403.2373 12279.2133 5036.4357 261.3908 -113309.7346 1282.3500 2.5986 0.0000 35080.0876 -52964.4212 307.3499 -88044.5089 -52783.7018 309.5367 -11772.1823 456.9554 455148.1471 14.8945 14.4628 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 -16.0791 -9.88473 -2.81222 0 -0 96.9987 PRESSURE: 791100 -12138.6 -321.788 257.802 -321.788 -11267.9 -303.52 263.72 -316.968 -13828.8 GPRESSURE: 791100 451.656 -242.02 245.928 -54.8589 889.57 -110.531 137.157 -67.7409 -1683.27 PRESSAVG: 791100 586.562 -254.674 64.7853 -254.674 698.992 -82.7555 76.9077 -98.3141 -1285.05 GPRESSAVG: 791100 590.483 -257.662 63.7647 -251.923 696.867 -90.0478 87.8198 -93.3539 -1289.7 ENERGY: 791100 6533.4934 12339.5095 5055.4980 252.7930 -113550.2118 1253.4501 1.6744 0.0000 35182.7163 -52931.0770 308.2491 -88113.7933 -52745.1691 309.1701 -12411.7864 -114.0157 454598.5830 0.1678 -0.7844 SMD 791200 -16.1869 -9.98168 -2.49968 0 0 -11.924 PRESSURE: 791200 -12047.5 -734.62 227.899 -734.62 -11698.8 -301.892 239.73 -311.323 -13229.7 GPRESSURE: 791200 375.757 -299.434 161.787 -301.286 657.228 -230.687 331.046 -161.617 -1238.33 PRESSAVG: 791200 663.448 -131.71 -6.09535 -131.71 740.525 95.269 4.21646 85.6198 -1393.38 GPRESSAVG: 791200 658.199 -132.639 -3.64621 -129.103 740.089 85.7481 -8.31231 90.703 -1396.88 ENERGY: 791200 6575.2733 12348.8942 5038.7763 240.0481 -113400.5562 1213.7265 1.2166 0.0000 35071.6460 -52910.9752 307.2759 -87982.6212 -52729.9237 309.4946 -12325.3350 -68.4498 454607.0880 3.5303 0.4704 SMD 791300 -16.0393 -9.46357 -2.43695 0 0 -34.0637 PRESSURE: 791300 -12089.1 -136.407 256.238 -136.407 -11900 227.747 272.024 213.87 -14357.2 GPRESSURE: 791300 117.253 -92.6607 193.167 -190.77 161.203 169.089 263.321 114.841 -2310.95 PRESSAVG: 791300 574.18 -205.942 62.4069 -205.942 694.352 42.3663 78.6876 30.7518 -1269.59 GPRESSAVG: 791300 563.16 -214.712 60.3603 -213.682 695.699 60.137 86.2429 26.9286 -1260.74 ENERGY: 791300 6616.9592 12157.2789 5009.5214 262.8363 -113252.1670 1004.9933 2.7909 0.0000 35209.4237 -52988.3632 308.4831 -88197.7869 -52802.6954 309.2213 -12782.1104 -677.4963 456567.1610 -0.3539 -0.6266 SMD 791400 -16.0516 -10.0724 -2.5254 0 0 -3.68197 PRESSURE: 791400 -11381 -296.863 125.414 -296.863 -11647.8 87.5919 139.296 65.8687 -12704.5 GPRESSURE: 791400 872.472 -382.084 23.0824 -279.967 739.098 -9.53417 -152.386 78.5731 -626.387 PRESSAVG: 791400 587.839 -142.166 84.8942 -142.166 580.596 -11.0544 98.5224 -31.7317 -1182.72 GPRESSAVG: 791400 594.515 -133.95 76.1035 -140.998 591.794 -14.1942 100.352 -35.5323 -1187.96 ENERGY: 791400 6422.5826 12163.3637 4973.9108 290.7370 -113399.7909 1276.2689 2.9375 0.0000 35272.0739 -52997.9164 309.0320 -88269.9903 -52815.6402 309.2584 -11911.1000 328.3946 456567.7645 -4.7625 -0.5507 SMD 791500 -16.1757 -10.1306 -3.40202 0 -0 300.503 PRESSURE: 791500 -11362.3 191.396 396.692 191.396 -11773.4 -158.237 407.216 -192.57 -13147.2 GPRESSURE: 791500 879.879 198.051 311.549 244.642 588.867 -8.8332 310.791 26.5631 -1176.07 PRESSAVG: 791500 566.256 -71.2999 12.7586 -71.2999 565.838 68.5884 26.2665 41.8479 -1078.91 GPRESSAVG: 791500 564.033 -68.4629 21.3449 -66.8263 556.934 72.2779 16.7975 46.4821 -1074.65 ENERGY: 791500 6435.1180 12190.4149 4994.5855 247.2818 -113338.0832 1099.4356 4.4296 0.0000 35297.3392 -53069.4786 309.2533 -88366.8178 -52880.6244 308.4215 -12094.2859 97.5596 456145.0022 17.7277 15.4389 SMD 791600 -16.271 -10.0341 -3.11724 0 -0 201.224 PRESSURE: 791600 -11294.7 -431.867 143.297 -431.867 -11434.6 -360.345 157.316 -390.191 -12800.7 GPRESSURE: 791600 825.641 -35.8552 23.5347 -135.169 735.401 -203.02 149.978 -254.942 -830.39 PRESSAVG: 791600 644.265 -129.612 6.66795 -129.612 527.258 -56.8435 18.9054 -89.131 -1133.23 GPRESSAVG: 791600 640.095 -128.847 12.0187 -122.595 523.506 -61.5015 20.7791 -98.9607 -1132.08 ENERGY: 791600 6482.8060 12092.4950 5012.1854 250.0430 -113336.4619 1139.4761 5.5047 0.0000 35318.2470 -53035.7046 309.4365 -88353.9517 -52857.3156 308.9919 -11843.3392 243.5506 455967.5848 12.7646 10.5055 SMD 791700 -16.3193 -9.81412 -3.25822 0 -0 249.855 PRESSURE: 791700 -11213.9 -188.924 -173.701 -188.924 -11534.1 132.448 -154.441 100.203 -13527.2 GPRESSURE: 791700 650.089 78.1148 20.2482 -173.365 473.567 128.933 162.06 113.662 -1697.36 PRESSAVG: 791700 698.24 -84.1236 29.1825 -84.1236 422.657 31.9312 45.2506 0.596394 -1100.61 GPRESSAVG: 791700 702.501 -86.6181 27.2826 -90.2736 423.377 32.7046 50.8301 2.40055 -1097.09 ENERGY: 791700 6460.1185 12312.4552 5030.9411 251.8462 -112964.9574 1003.5770 6.3399 0.0000 34890.5491 -53009.1304 305.6893 -87899.6795 -52832.5614 307.8643 -12091.7218 -191.2356 456759.8918 6.7622 9.5970 SMD 791800 -16.2603 -10.0802 -3.09263 0 -0 191.981 PRESSURE: 791800 -11956.4 -169.138 -276.732 -169.138 -11459.2 -156.708 -259.212 -190.974 -13501 GPRESSURE: 791800 426.655 -7.81468 -174.645 53.7539 565.035 -64.6846 -88.7419 -68.7283 -1314.89 PRESSAVG: 791800 602.079 -203.478 77.2764 -203.478 510.597 42.6882 95.5846 7.06716 -1139.05 GPRESSAVG: 791800 605.878 -200.227 72.4995 -205.505 513.274 42.7085 96.9042 20.4697 -1142.38 ENERGY: 791800 6371.0865 12273.5819 5027.3223 245.2128 -113442.7892 1179.5829 5.6841 0.0000 35337.0306 -53003.2882 309.6011 -88340.3188 -52815.7303 308.3561 -12305.5268 -107.7343 454563.4784 -8.7916 -7.7425 SMD 791900 -16.3539 -9.90316 -2.37544 0 0 -57.5147 PRESSURE: 791900 -11090.9 -171.381 292.827 -171.381 -11532.2 0.842529 311.792 -35.1085 -13036.6 GPRESSURE: 791900 1250.78 -122.954 182.327 -190.232 943.795 10.6764 287.196 -37.7029 -851.165 PRESSAVG: 791900 540.003 -106.66 18.1482 -106.66 771.163 83.0114 36.885 46.6906 -1321.57 GPRESSAVG: 791900 539.85 -107.016 21.0798 -112.424 779.886 85.3487 30.7557 36.0037 -1323.55 ENERGY: 791900 6483.0138 12274.5893 5026.0255 263.3478 -113632.2841 1395.2483 5.2248 0.0000 35100.5000 -53084.3346 307.5288 -88184.8346 -52897.3207 309.2928 -11886.5797 447.8033 453900.1180 -3.4675 -1.2717 SMD 792000 -16.4819 -10.2093 -2.76127 0 -0 76.175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 792000 -12165 -609.863 236.546 -609.863 -11956 -271.132 247.361 -311.327 -13201 GPRESSURE: 792000 217.142 -518.204 104.733 -559.322 324.753 -335.099 163.415 -177.38 -1253.51 PRESSAVG: 792000 598.65 -104.771 129.092 -104.771 542.99 -5.64436 145.478 -42.4857 -1183.07 GPRESSAVG: 792000 598.252 -106.072 117.719 -103.815 534.43 -9.09044 151.206 -36.5147 -1177.48 TIMING: 792000 CPU: 18075.8, 0.0227304/step Wall: 18075.8, 0.0227304/step, 32.8833 hours remaining, 176.097656 MB of memory 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 6339.4911 12306.1292 5013.5820 246.9339 -112890.8489 825.1721 4.7897 0.0000 35080.4994 -53074.2515 307.3535 -88154.7509 -52883.1073 309.0115 -12440.6838 -237.2041 455703.1642 -13.8088 -14.9334 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 -16.0458 -10.2307 -3.45694 0 -0 317.5 PRESSURE: 792100 -11768.1 -622.736 56.6653 -622.736 -11937 38.9855 71.8706 1.65635 -13150.9 GPRESSURE: 792100 755.137 -381.638 81.3381 -497.914 731.302 24.9101 202.939 95.8097 -975.795 PRESSAVG: 792100 594.478 -186.798 61.1203 -186.798 641.03 15.1803 74.621 -26.0788 -1189.23 GPRESSAVG: 792100 591.335 -189.207 69.0407 -179.663 642.517 4.82413 73.6268 -34.3656 -1184.25 ENERGY: 792100 6348.0594 12225.1344 5032.7838 252.7860 -113381.2071 1085.1440 6.6429 0.0000 35358.6523 -53072.0043 309.7905 -88430.6566 -52882.2675 308.3931 -12285.3577 170.2146 453756.5734 15.4263 16.5334 SMD 792200 -15.79 -10.6295 -2.98253 0 -0 152.343 PRESSURE: 792200 -12130.2 190.523 213.721 190.523 -12619.7 -3.14133 228.428 -38.4528 -13571.9 GPRESSURE: 792200 484.13 126.005 229.094 229.427 176.942 122.867 1.96257 -43.3471 -1320.24 PRESSAVG: 792200 610.215 -94.8799 52.2257 -94.8799 612.099 16.2225 66.9951 -18.1385 -1287.91 GPRESSAVG: 792200 615.824 -93.0634 48.8028 -93.7634 607.531 26.1122 59.3604 -16.1759 -1299.36 ENERGY: 792200 6373.0554 12190.0404 5041.9827 246.8010 -113331.1868 972.5248 5.8549 0.0000 35375.0221 -53125.9056 309.9339 -88500.9277 -52935.8698 309.9003 -12773.9260 -219.7221 454394.6177 -21.8653 -25.3351 LDB: ============= START OF LOAD BALANCING ============== 18089 LDB: ============== END OF LOAD BALANCING =============== 18089 SMD 792300 -16.0746 -10.3222 -3.20012 0 -0 227.587 PRESSURE: 792300 -10790 -10.3072 133.499 -10.3072 -11597.7 -288.254 147.917 -322.399 -12765 GPRESSURE: 792300 1100.97 78.9264 -291.473 -64.3713 800.202 -337.72 69.6934 -259.092 -544.56 PRESSAVG: 792300 626.591 -26.7267 55.6144 -26.7267 619.415 94.9935 72.4267 61.9122 -1287.93 GPRESSAVG: 792300 609.685 -22.0409 51.3124 -28.0007 622.537 96.8084 85.1621 59.0427 -1289.36 ENERGY: 792300 6405.7475 12331.8639 5029.6202 249.1027 -113378.7090 1284.8951 5.9738 0.0000 34924.0514 -53147.4544 305.9828 -88071.5058 -52964.5266 308.7316 -11717.5742 452.2046 453574.5032 -13.9745 -19.0445 LDB: ============= START OF LOAD BALANCING ============== 18091.3 LDB: TIME 18091.3 LOAD: AVG 1.55531 MAX 1.60613 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27765 LDB: TIME 18091.3 LOAD: AVG 1.55531 MAX 1.60613 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27765 LDB: ============== END OF LOAD BALANCING =============== 18091.3 SMD 792400 -16.3984 -9.87276 -2.89524 0 -0 121.325 PRESSURE: 792400 -11117.1 24.7948 158.757 24.7948 -12022.4 64.7764 181.288 31.4461 -12582.1 GPRESSURE: 792400 766.438 -245.223 25.6251 -109.287 585.985 121.675 98.7742 7.92913 -706.868 PRESSAVG: 792400 628.715 -53.4838 26.7681 -53.4838 639.682 111.688 45.7344 77.2133 -1349.15 GPRESSAVG: 792400 630.162 -62.8036 34.7316 -61.1502 637.699 104.338 44.2376 77.428 -1344.15 ENERGY: 792400 6388.3804 12270.5791 5075.2517 254.9449 -113460.8643 1095.7665 5.5705 0.0000 35190.1277 -53180.2436 308.3140 -88370.3713 -52986.0846 308.1895 -11907.1731 215.1848 453729.4066 -26.9182 -25.4298 SMD 792500 -16.2851 -9.78822 -2.66245 0 -0 40.1066 PRESSURE: 792500 -11990.7 -218.837 296.263 -218.837 -11612.5 -71.6479 310.361 -109.098 -13233.9 GPRESSURE: 792500 -19.1045 -190.587 208.303 -161.411 476.153 19.717 353.027 192.453 -1174.77 PRESSAVG: 792500 655.573 -162.602 44.7069 -162.602 663.049 -85.2904 65.5884 -118.95 -1346.13 GPRESSAVG: 792500 661.895 -165.759 46.2634 -159.112 662.846 -76.7126 61.2865 -105.296 -1346.15 ENERGY: 792500 6454.5338 12240.6311 4950.8715 247.3877 -113211.3652 956.3068 3.8349 0.0000 35150.8528 -53206.9465 307.9699 -88357.7993 -53025.5008 308.5179 -12279.0329 -239.2414 454126.0610 -9.1679 -7.1355 SMD 792600 -16.2933 -9.49011 -2.78552 0 -0 82.5145 PRESSURE: 792600 -11464.8 129.09 188.032 129.09 -11324.2 -125.655 199.234 -159.531 -13223.7 GPRESSURE: 792600 647.54 -17.5609 180.34 -68.4353 559.689 18.4223 106.09 -105.58 -1152.44 PRESSAVG: 792600 650.756 -117.124 -17.8716 -117.124 715.996 14.7639 -6.24813 -18.9867 -1287.71 GPRESSAVG: 792600 659.929 -103.666 -20.4996 -114.2 706.263 2.97341 -11.6651 -25.581 -1287.58 ENERGY: 792600 6403.6091 12252.7356 5053.4812 235.5518 -113500.8965 1039.4340 3.9401 0.0000 35215.8464 -53296.2983 308.5393 -88512.1447 -53111.8145 308.8372 -12004.2363 18.2645 453772.3262 26.3481 26.2026 SMD 792700 -15.9328 -9.54913 -2.43271 0 0 -40.3997 PRESSURE: 792700 -12448 24.532 24.0095 24.532 -11368.5 -29.3281 43.8054 -58.7165 -13347.6 GPRESSURE: 792700 93.2693 -67.7825 80.0139 -129.29 803.045 -39.8395 177.728 -86.5688 -1202.12 PRESSAVG: 792700 610.127 -113.383 -9.26724 -113.383 639.902 -62.2614 6.44636 -94.3037 -1264.71 GPRESSAVG: 792700 608.755 -124.029 0.767012 -112.924 654.499 -61.1726 3.24049 -101.94 -1267.34 ENERGY: 792700 6347.7087 12181.7423 5027.1592 255.1346 -113654.4604 1226.1236 3.8469 0.0000 35339.9341 -53272.8110 309.6265 -88612.7451 -53086.0382 308.5936 -12388.0511 -101.9343 453750.6076 -4.8929 -1.3626 SMD 792800 -16.0284 -9.49173 -2.85296 0 -0 105.247 PRESSURE: 792800 -11815.7 -146.598 -109.005 -146.598 -11340.9 -146.069 -87.2364 -183.306 -13258.9 GPRESSURE: 792800 572.186 -355.392 33.4299 -327.152 874.627 -77.6874 100.567 -74.1896 -1089.86 PRESSAVG: 792800 531.481 -263.56 40.8871 -263.56 709.583 -112.551 60.5682 -144.702 -1300.58 GPRESSAVG: 792800 524.329 -254.442 42.1172 -273.149 711.803 -112.025 59.8523 -138.798 -1303.57 ENERGY: 792800 6336.6716 12239.6451 5048.1656 248.0033 -113270.5372 1128.9495 5.0103 0.0000 34898.7766 -53365.3152 305.7614 -88264.0918 -53177.9781 308.2530 -12138.4678 118.9855 454061.0576 -19.8371 -22.4810 SMD 792900 -16.0653 -9.69717 -2.65241 0 -0 35.228 PRESSURE: 792900 -11525.5 -20.23 -18.2441 -20.23 -11553.6 -196.082 -3.26958 -240.739 -13375.1 GPRESSURE: 792900 738.355 47.5767 107.405 123.111 544.404 -42.5866 20.9958 -140.955 -1187.71 PRESSAVG: 792900 571.174 -160.847 45.7106 -160.847 659.278 -129.556 63.9305 -168.221 -1228.64 GPRESSAVG: 792900 573.079 -159.26 44.7209 -151.734 654.872 -123.131 68.2803 -167.061 -1228.89 ENERGY: 792900 6383.0665 12155.2244 5081.7338 243.5605 -113295.0349 1242.8460 5.3745 0.0000 34857.8976 -53325.3316 305.4032 -88183.2292 -53143.9817 307.2759 -12151.4100 31.6831 454727.9196 0.6051 -0.3130 SMD 793000 -16.2792 -9.37609 -2.25012 0 0 -104.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 793000 -11716.4 -250.149 -99.6356 -250.149 -12087.2 -82.3216 -83.1598 -127.442 -13308.6 GPRESSURE: 793000 351.897 -186.853 10.3229 -301.071 561.11 162.597 -146.436 -52.0995 -1042.46 PRESSAVG: 793000 641.673 -145.498 91.0636 -145.498 607.937 -85.9562 108.361 -131.403 -1224.55 GPRESSAVG: 793000 637.132 -156.807 78.2836 -143.567 608.513 -80.7507 105.844 -137.411 -1219.7 TIMING: 793000 CPU: 18098.6, 0.0228463/step Wall: 18098.6, 0.0228463/step, 33.0447 hours remaining, 176.097656 MB of memory 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 6497.9309 12144.6895 5080.8784 261.7507 -113640.2560 1180.5836 6.5968 0.0000 35180.7692 -53287.0568 308.2320 -88467.8261 -53099.7857 308.1742 -12370.7087 -43.1496 453460.0332 8.3540 8.6472 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 -16.3184 -9.53195 -2.48588 0 0 -23.3174 PRESSURE: 793100 -11467.3 -14.9529 -426.843 -14.9529 -11574.6 -21.5305 -405.499 -58.4798 -13296.6 GPRESSURE: 793100 819.723 -73.375 -124.437 -50.0328 1110.81 51.0388 -236.803 0.0296266 -1128.39 PRESSAVG: 793100 511.049 -143.408 29.5439 -143.408 794.473 -59.2648 49.0932 -101.891 -1290.95 GPRESSAVG: 793100 515.763 -140.788 33.3288 -145.668 792.237 -68.2412 60.0282 -97.7957 -1289.63 ENERGY: 793100 6292.1443 12162.4277 5064.0350 256.2918 -113333.8077 1004.6329 5.7921 0.0000 35228.8394 -53319.6445 308.6532 -88548.4839 -53122.5025 308.4897 -12112.8283 267.3797 453851.7579 4.8566 6.1233 SMD 793200 -16.1115 -9.66653 -2.92442 0 -0 128.682 PRESSURE: 793200 -11504.7 -521.876 275.579 -521.876 -11644.4 -253.282 296.505 -299.676 -13515.1 GPRESSURE: 793200 606.505 -244.14 174.027 -350.831 458.209 -25.1477 163.373 -174.38 -1343.05 PRESSAVG: 793200 560.321 -127.472 19.09 -127.472 684.029 -123.506 39.4567 -168.767 -1217.24 GPRESSAVG: 793200 561.026 -131.428 20.1606 -127.031 686.974 -117.587 27.7932 -169.635 -1221.85 ENERGY: 793200 6300.2350 12167.2927 5072.2442 241.2758 -113310.1353 1033.1941 7.4534 0.0000 35193.1709 -53295.2692 308.3407 -88488.4401 -53100.6807 308.0717 -12221.4073 -92.7774 454815.7190 9.0379 8.7158 SMD 793300 -15.7256 -9.8401 -2.83112 0 -0 95.9224 PRESSURE: 793300 -12137.3 -372.851 220.29 -372.851 -11466.9 -337.569 228.678 -380.556 -13298.3 GPRESSURE: 793300 324.403 -144.895 194.863 -98.5657 575.32 -281.235 85.8081 -251.011 -1023.26 PRESSAVG: 793300 534.918 -152.443 118.344 -152.443 690.235 -64.1779 133.018 -108.258 -1256.13 GPRESSAVG: 793300 535.588 -147.338 115.824 -161.668 688.64 -61.5466 126.552 -95.0673 -1251.3 ENERGY: 793300 6386.0362 12236.1747 5091.6143 256.7695 -113666.9215 1265.2964 6.2461 0.0000 35180.0276 -53244.7568 308.2255 -88424.7843 -53058.4545 308.1877 -12300.8314 -41.1783 453677.4815 -10.3242 -9.0240 SMD 793400 -15.8846 -9.95939 -2.56317 0 -0 2.49003 PRESSURE: 793400 -11946.1 -411.005 -165.457 -411.005 -11684.9 -152.945 -153.211 -189.627 -13460.7 GPRESSURE: 793400 683.009 -243.488 -58.3948 -298.039 657.18 -86.4051 78.987 -149.351 -1445.12 PRESSAVG: 793400 638.522 -187.158 -16.497 -187.158 710.353 -80.6007 -7.24464 -122.536 -1307.09 GPRESSAVG: 793400 646.385 -187.029 -10.9584 -182.683 708.764 -80.4955 6.47428 -141.69 -1304.07 ENERGY: 793400 6508.6396 12109.3375 5072.8450 240.8414 -113549.0255 1118.8709 5.5568 0.0000 35216.4273 -53276.5070 308.5444 -88492.9343 -53096.0297 308.9179 -12363.9058 -34.9786 452816.5244 13.9289 17.0262 SMD 793500 -15.8359 -9.71238 -2.97195 0 -0 144.15 PRESSURE: 793500 -11527.1 -346.518 -79.1286 -346.518 -11286 -250.55 -74.0117 -290.315 -13702.5 GPRESSURE: 793500 822.745 -118.595 -35.8583 -34.4499 906.977 -276.427 120.45 -230.966 -1309.24 PRESSAVG: 793500 632.665 -138.728 -85.0243 -138.728 712.168 -118.248 -77.0106 -156.935 -1310.63 GPRESSAVG: 793500 624.387 -144.657 -88.5725 -132.031 714.394 -125.147 -71.3829 -140.067 -1320.41 ENERGY: 793500 6361.2422 12277.2812 5033.1812 236.1684 -113492.8850 1062.7246 5.1582 0.0000 35188.5754 -53328.5537 308.3004 -88517.1291 -53140.5433 308.9647 -12171.8571 140.1617 452745.7210 11.4019 6.1230 SMD 793600 -16.1012 -10.4063 -3.24839 0 -0 239.839 PRESSURE: 793600 -11591.3 -300.463 -75.7659 -300.463 -11618.9 -197.673 -80.3908 -234.12 -13545.6 GPRESSURE: 793600 680.117 -208.276 -159.041 -229.553 699.537 -269.375 39.7738 -337.239 -1313.01 PRESSAVG: 793600 480.999 -56.2233 -43.0128 -56.2233 686.36 19.8363 -42.3204 -20.823 -1236.61 GPRESSAVG: 793600 480.84 -58.5311 -35.1151 -61.8553 681.272 23.9534 -48.2213 -26.8395 -1225.81 ENERGY: 793600 6332.0898 12259.1723 5036.6699 256.5923 -113723.8742 1153.3705 3.7411 0.0000 35370.7180 -53311.5204 309.8962 -88682.2384 -53118.3107 309.1246 -12251.9342 22.2139 453050.6423 -23.0830 -21.2329 SMD 793700 -16.3409 -9.82675 -3.12374 0 -0 196.188 PRESSURE: 793700 -12082.7 -268.378 -50.0044 -268.378 -11550.9 259.515 -57.0883 231.11 -13280.2 GPRESSURE: 793700 242.634 -229.666 -62.8128 -232.796 489.963 -7.09821 141.191 55.1427 -1178.66 PRESSAVG: 793700 514.15 -109.729 34.4525 -109.729 729.298 6.65531 27.9486 -26.0286 -1107.78 GPRESSAVG: 793700 516.888 -106.018 27.2585 -107.835 735.095 -4.03831 23.6884 -36.6655 -1116.16 ENERGY: 793700 6219.3057 12206.1178 5020.2343 272.0717 -113349.8685 1010.6543 3.7570 0.0000 35230.8559 -53386.8717 308.6708 -88617.7277 -53188.3588 309.0254 -12304.5626 -148.6861 454307.1601 45.2233 45.2742 SMD 793800 -16.6557 -10.0191 -2.31325 0 0 -85.7194 PRESSURE: 793800 -11821.9 57.3785 169.642 57.3785 -11426.6 -82.5588 171.441 -114.889 -13546.2 GPRESSURE: 793800 475.883 -164.114 249.822 -21.8937 536.075 153.542 264.95 17.5511 -1325.61 PRESSAVG: 793800 543.555 -37.0245 -30.3636 -37.0245 741.837 50.0248 -33.2478 20.3272 -1297.92 GPRESSAVG: 793800 540.647 -39.5154 -29.3185 -31.4453 728.65 58.1562 -24.1244 27.8701 -1293.09 ENERGY: 793800 6414.1876 12252.1031 5022.2007 245.2563 -113461.1867 1158.0777 4.7764 0.0000 35049.5850 -53314.9999 307.0827 -88364.5849 -53131.9656 308.2046 -12264.9157 -104.5521 454851.3143 -4.1760 -7.9318 SMD 793900 -16.6731 -10.0473 -2.50041 0 0 -21.0494 PRESSURE: 793900 -11374.7 66.2936 315.039 66.2936 -10948.6 226.315 313.758 190.651 -12894.7 GPRESSURE: 793900 1035.92 -51.1121 122.434 116.814 869.85 155.992 188.734 13.0775 -770.891 PRESSAVG: 793900 464.688 -129.526 41.8236 -129.526 757.574 -32.2672 42.5129 -69.5516 -1203.22 GPRESSAVG: 793900 462.279 -116.186 45.6911 -138.823 768.735 -33.5055 35.6951 -60.1011 -1203.83 ENERGY: 793900 6289.9400 12211.7365 4972.4528 239.4398 -113387.7906 1295.7766 3.8443 0.0000 35090.1138 -53284.4867 307.4378 -88374.6005 -53099.5255 307.8912 -11739.3140 378.2929 454338.7296 6.3461 9.0623 SMD 794000 -16.3176 -10.2825 -3.1623 0 -0 208.543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 794000 -12141.1 -25.8037 320.888 -25.8037 -11950.9 298 314.398 263.836 -13319.6 GPRESSURE: 794000 336.728 -145.334 194.056 -104.224 495.72 -30.9923 233.982 32.542 -1505.2 PRESSAVG: 794000 521.137 54.0853 68.7002 54.0853 768.291 -31.7916 62.278 -63.6922 -1352.86 GPRESSAVG: 794000 527.294 43.0518 65.7112 54.9881 766.916 -29.0866 69.4559 -91.8336 -1351.32 TIMING: 794000 CPU: 18121.4, 0.0227911/step Wall: 18121.4, 0.0227911/step, 32.9584 hours remaining, 176.097656 MB of memory 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 6397.3723 12294.1361 5023.9324 227.9166 -113110.9420 815.2073 3.0579 0.0000 35037.1587 -53312.1607 306.9738 -88349.3195 -53129.0852 307.6037 -12470.5386 -224.2516 455261.3870 -21.1438 -19.0359 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 -16.3616 -10.2336 -2.86292 0 -0 104.19 PRESSURE: 794100 -12387.1 -139.789 -20.1862 -139.789 -11571.6 -69.0895 -18.2553 -111.437 -13514.8 GPRESSURE: 794100 228.054 -194.195 36.8901 -117.93 728.268 45.6907 -21.2342 -51.8079 -1550.71 PRESSAVG: 794100 471.885 -91.8343 147.346 -91.8343 669.558 15.1421 145.572 -24.4689 -1242.1 GPRESSAVG: 794100 474.757 -91.3458 140.15 -94.261 659.049 10.3424 130.708 -7.38632 -1243.79 ENERGY: 794100 6382.4115 12268.2280 4958.8422 262.4491 -113350.9024 962.9034 5.4734 0.0000 35218.5955 -53291.9993 308.5634 -88510.5948 -53108.4708 308.3946 -12491.1834 -198.1310 454961.2519 -33.5514 -36.6600 SMD 794200 -16.5935 -9.89111 -2.32926 0 0 -81.5469 PRESSURE: 794200 -11942.4 -78.8199 217.444 -78.8199 -11425.6 97.3753 228.016 64.314 -13312.6 GPRESSURE: 794200 115.179 0.492988 112.406 104.532 777.159 -66.7382 120.072 -105.897 -1031.86 PRESSAVG: 794200 660.581 -96.086 117.45 -96.086 699.927 -51.461 121.942 -89.0391 -1244.4 GPRESSAVG: 794200 649.331 -103.221 120.001 -84.2199 706.337 -42.9104 123.674 -86.0049 -1243.79 ENERGY: 794200 6390.4069 12132.0153 5030.3832 235.0605 -113374.6986 1091.7843 3.7432 0.0000 35129.8252 -53361.4801 307.7857 -88491.3053 -53181.4624 307.8429 -12226.8703 -46.5062 454897.4546 38.7027 37.2928 SMD 794300 -16.1012 -10.0066 -2.31212 0 0 -87.8496 PRESSURE: 794300 -11685.6 -102.701 69.1081 -102.701 -11240 -61.0375 84.6435 -84.6855 -13568.7 GPRESSURE: 794300 379.753 -74.808 25.3429 -115.5 677.59 -172.109 117.019 -232.905 -1398.24 PRESSAVG: 794300 602.347 -39.3814 162.617 -39.3814 570.951 82.3607 175.908 51.1462 -1161.2 GPRESSAVG: 794300 603.808 -30.0901 162.862 -47.0195 575.021 76.6829 172.143 50.736 -1169.43 ENERGY: 794300 6343.4701 12245.3095 5031.1946 255.6374 -113317.0358 990.6347 2.8907 0.0000 35074.3016 -53373.5973 307.2992 -88447.8988 -53188.6349 307.8543 -12164.7575 -113.6337 454856.2083 4.0316 3.1327 SMD 794400 -15.8541 -9.85969 -2.40767 0 0 -55.0033 PRESSURE: 794400 -11063.4 83.0338 96.1944 83.0338 -10947.3 28.3802 110.882 -1.67653 -12854.7 GPRESSURE: 794400 1114.1 129.761 -12.8692 -13.7069 1219.4 -166.651 161.318 28.3307 -520.587 PRESSAVG: 794400 559.111 15.5128 135.179 15.5128 682.925 -28.6693 150.43 -53.9843 -1253.17 GPRESSAVG: 794400 568.181 7.96642 138.193 11.7013 675.668 -24.3945 167.293 -70.0431 -1245.38 ENERGY: 794400 6325.8178 12245.5564 5077.8949 239.5892 -113783.6114 1350.5043 2.8914 0.0000 35082.6306 -53458.7269 307.3722 -88541.3575 -53268.2264 307.1377 -11621.7943 604.3062 453722.3258 -3.7107 -0.5103 SMD 794500 -16.1043 -9.84167 -2.51964 0 0 -16.4518 PRESSURE: 794500 -12280.5 -293.364 334.283 -293.364 -12037.9 -273.47 351.66 -305.606 -13904.9 GPRESSURE: 794500 -182.867 -66.4607 267.68 -118.703 19.1209 -354.706 245.151 -377.783 -1756.19 PRESSAVG: 794500 465.785 -56.5444 186.568 -56.5444 659.396 64.208 203.142 36.1196 -1217.62 GPRESSAVG: 794500 469.314 -45.3171 191.651 -46.7594 664.872 62.1706 196.856 47.6912 -1217.77 ENERGY: 794500 6354.1790 12227.1928 5072.8812 247.6966 -113306.1950 949.4166 3.0330 0.0000 34981.9934 -53469.8024 306.4905 -88451.7958 -53281.9198 306.8851 -12741.1150 -639.9785 455257.7422 -30.8143 -27.8605 SMD 794600 -16.132 -9.72693 -2.71938 0 -0 52.5904 PRESSURE: 794600 -11759.2 -129.851 94.3861 -129.851 -12294.8 89.0844 109.044 58.7098 -13422.2 GPRESSURE: 794600 811.637 -150.885 111.734 -21.6974 286.884 35.5604 -3.37479 -26.9406 -1160.77 PRESSAVG: 794600 562.038 -64.4896 147.811 -64.4896 660.73 18.5412 162.163 -15.9138 -1223.74 GPRESSAVG: 794600 557.57 -74.1086 141.147 -80.2306 667.284 16.9682 162.409 -13.6063 -1226.02 ENERGY: 794600 6406.7332 12182.1370 5011.4031 254.5614 -113567.8620 1114.5021 2.5534 0.0000 35075.1152 -53520.8567 307.3063 -88595.9719 -53341.8296 307.3883 -12492.0641 -20.7481 453816.1270 -0.3235 -0.3874 SMD 794700 -16.1737 -9.64077 -2.87287 0 -0 105.562 PRESSURE: 794700 -11346.4 -367.08 180.322 -367.08 -11765.4 89.4344 192.575 50.6842 -13593.3 GPRESSURE: 794700 1064.91 -90.8758 204.048 59.1207 885.628 6.76945 142.207 204.866 -1259.87 PRESSAVG: 794700 633.931 -111.169 84.6104 -111.169 680.488 32.498 100.831 -1.88171 -1250.53 GPRESSAVG: 794700 623.987 -108.213 80.8754 -104.776 687.116 31.5535 110.611 5.70962 -1251.65 ENERGY: 794700 6285.3769 12258.8558 5052.4866 231.6735 -113817.0423 1423.0031 4.6702 0.0000 35149.4050 -53411.5711 307.9572 -88560.9761 -53225.7271 307.3916 -12235.0570 230.2238 453271.4849 21.2971 19.8187 SMD 794800 -16.2743 -9.47176 -2.49456 0 0 -26.2088 PRESSURE: 794800 -11814.3 -188.192 163.372 -188.192 -11700.4 -473.75 181.99 -505.633 -13378 GPRESSURE: 794800 598.397 30.7245 223.968 53.3822 509.092 -319.42 155.751 -526.8 -1294.3 PRESSAVG: 794800 567.614 -80.3361 106.334 -80.3361 653.823 -32.6895 122.148 -67.0854 -1148.19 GPRESSAVG: 794800 562.118 -84.4361 117.083 -72.092 641.872 -25.9358 111.841 -77.6795 -1149.62 ENERGY: 794800 6384.2473 12206.9778 5010.1614 253.2686 -113481.1980 1069.0665 4.4757 0.0000 35092.5151 -53460.4856 307.4588 -88553.0007 -53279.2060 308.6894 -12297.5824 -62.2699 453996.7235 24.4150 18.1238 SMD 794900 -16.0092 -9.43951 -2.2059 0 0 -126.832 PRESSURE: 794900 -11572.8 153.814 -14.2428 153.814 -10976 -247.158 9.89451 -274.971 -13103 GPRESSURE: 794900 899.315 308.888 113.608 42.7009 1160.67 -157.255 174.054 16.8089 -954.996 PRESSAVG: 794900 579.535 -52.1237 58.5597 -52.1237 677.081 -134.074 81.6131 -162.112 -1269.5 GPRESSAVG: 794900 583.299 -39.577 55.6412 -55.5653 683.289 -140.659 82.0879 -162.504 -1270.98 ENERGY: 794900 6338.5023 12159.1417 5041.5855 234.8206 -113329.9606 1136.7470 3.6876 0.0000 34950.6203 -53464.8556 306.2156 -88415.4759 -53282.4457 308.0283 -11883.9462 368.3291 453737.4843 -4.2946 -1.4627 SMD 795000 -16.0787 -9.53028 -2.46406 0 0 -37.4974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 795000 -11540.1 326.958 92.9276 326.958 -11961.8 -214.157 117.316 -242.964 -13659.9 GPRESSURE: 795000 424.857 103.597 85.5906 -23.1625 302.809 -79.0828 -24.4091 -3.42633 -1597.02 PRESSAVG: 795000 594.975 44.5193 -43.787 44.5193 659.452 -68.0992 -21.3296 -96.9392 -1230.7 GPRESSAVG: 795000 600.052 41.924 -47.5951 36.2177 655.066 -63.0119 -19.0218 -94.4802 -1225.68 TIMING: 795000 CPU: 18144.1, 0.0226916/step Wall: 18144.1, 0.0226916/step, 32.8083 hours remaining, 176.097656 MB of memory 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 6331.5431 12235.1514 5022.6381 243.3165 -113227.7755 796.9674 4.4053 0.0000 35104.4160 -53489.3377 307.5631 -88593.7537 -53303.3382 307.8881 -12387.2737 -289.7861 454298.5950 7.9103 9.8128 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 -16.1697 -9.63857 -2.90665 0 -0 115.909 PRESSURE: 795100 -11184.3 289.904 23.4349 289.904 -11245.4 144.621 48.762 122.261 -12977.8 GPRESSURE: 795100 595.435 -16.7234 -101.534 -122.026 961.568 180.725 76.023 -208.42 -1062.66 PRESSAVG: 795100 551.201 -14.1118 89.8681 -14.1118 560.968 -5.40652 116.216 -28.9693 -1143.92 GPRESSAVG: 795100 546.399 -27.5115 92.8472 -8.77667 554.327 -5.22442 109.947 -35.3341 -1143.54 ENERGY: 795100 6355.8253 12218.6919 5063.4842 254.1611 -113529.1222 1168.9409 4.7439 0.0000 35027.0930 -53436.1820 306.8856 -88463.2750 -53256.4665 307.0789 -11802.4938 164.7814 454053.9185 -10.5843 -14.2701 SMD 795200 -15.6812 -9.59493 -2.80774 0 -0 81.1989 PRESSURE: 795200 -11596.2 -196.064 -24.6496 -196.064 -12176.1 200.458 -3.79463 177.307 -13519.5 GPRESSURE: 795200 358.654 -319.891 -113.039 -376.205 327.294 -20.1894 9.24802 160.84 -1677.71 PRESSAVG: 795200 548.583 30.3513 38.3447 30.3513 667.022 37.5781 60.0445 16.3899 -1265.1 GPRESSAVG: 795200 555.147 36.1924 27.6153 30.8089 683.453 28.5441 67.4792 18.031 -1263.32 ENERGY: 795200 6502.8143 12119.6894 5069.1943 231.9119 -113297.2312 969.4690 4.2770 0.0000 34979.1323 -53420.7430 306.4654 -88399.8753 -53246.2612 307.9613 -12430.5836 -330.5867 454471.4953 -16.4992 -8.2413 SMD 795300 -15.6053 -9.57675 -2.88813 0 -0 108.778 PRESSURE: 795300 -11726.6 171.515 -167.337 171.515 -11719.5 27.3249 -144.35 5.28433 -13447.7 GPRESSURE: 795300 338.659 90.5211 -409.968 -66.5723 582.926 -158.256 -187.305 -30.7036 -1248.26 PRESSAVG: 795300 528.366 -53.7719 -41.8196 -53.7719 737.256 21.9647 -20.7217 -2.06374 -1222.48 GPRESSAVG: 795300 533.875 -45.7616 -34.0064 -38.8442 726.111 24.8355 -15.2609 7.45335 -1228.61 ENERGY: 795300 6323.7993 12291.0849 5045.3991 252.1016 -113244.4778 1109.2082 4.5159 0.0000 34831.6291 -53386.7397 305.1731 -88218.3687 -53199.1212 307.2940 -12297.9440 -108.8908 455448.1032 14.3794 10.4583 SMD 795400 -16.0663 -9.58206 -2.70934 0 -0 46.3212 PRESSURE: 795400 -11663.2 -44.7626 -113.162 -44.7626 -11982.9 -232.776 -86.3258 -258.107 -13411 GPRESSURE: 795400 318.985 -140.015 -31.5485 -40.6362 744.465 -133.815 -22.101 -352.242 -1071.97 PRESSAVG: 795400 561.35 -56.6108 -93.9186 -56.6108 666.352 -40.9083 -69.1906 -64.9739 -1283.05 GPRESSAVG: 795400 550.357 -54.4165 -87.7832 -63.8764 665.844 -33.8446 -78.6719 -72.4445 -1287.02 ENERGY: 795400 6309.6477 12113.3845 5043.0152 255.5840 -113379.0078 1132.1443 4.9346 0.0000 35110.6810 -53409.6166 307.6180 -88520.2976 -53221.4203 307.8833 -12352.3654 -2.8400 455811.3515 -18.4506 -23.6073 SMD 795500 -16.1732 -9.32732 -2.52707 0 0 -17.3469 PRESSURE: 795500 -11139.7 48.8181 -212.317 48.8181 -11292.6 -115.472 -188.277 -144.637 -13319.1 GPRESSURE: 795500 791.062 -96.5366 -64.2649 -38.4471 1071.08 -66.6347 -32.3803 -163.757 -1244.29 PRESSAVG: 795500 642.37 -31.386 -19.3116 -31.386 642.737 -49.0293 7.76386 -76.6692 -1290.04 GPRESSAVG: 795500 650.685 -40.9894 -23.7854 -41.4424 634.983 -51.3622 3.17281 -73.4774 -1282.19 ENERGY: 795500 6321.3814 12281.5719 5023.5928 238.9243 -113538.6078 1304.6854 4.8329 0.0000 35061.9091 -53301.7099 307.1906 -88363.6191 -53117.9153 308.1204 -11917.1305 205.9501 455645.3534 -1.6438 1.1607 SMD 795600 -15.89 -9.74894 -2.56465 0 0 -4.63881 PRESSURE: 795600 -11564.5 -38.0055 -79.3439 -38.0055 -11115.4 -103.817 -54.1487 -145.086 -13114.4 GPRESSURE: 795600 812.508 -18.3043 -28.688 -89.1911 1181.41 -124.357 101.487 -21.1493 -1116.9 PRESSAVG: 795600 613.33 -28.0237 -77.1824 -28.0237 711.228 -94.0066 -52.698 -133.03 -1295.99 GPRESSAVG: 795600 613.683 -22.3021 -76.5029 -29.4881 717.943 -94.2763 -56.6376 -132.948 -1296.25 ENERGY: 795600 6258.9553 12301.0416 5065.5449 254.9477 -113604.9818 1459.8950 6.7403 0.0000 34976.2118 -53281.6451 306.4398 -88257.8569 -53098.8775 308.6466 -11931.4111 292.3378 454847.8436 9.5227 11.7922 SMD 795700 -16.0768 -9.79067 -2.55277 0 0 -9.1137 PRESSURE: 795700 -11962.3 -260.637 -90.3124 -260.637 -12123.1 -121.414 -70.1313 -147.384 -13274.7 GPRESSURE: 795700 320.801 -237.045 -63.9906 -141.086 448.711 -63.0925 -116.765 -107.704 -1335.47 PRESSAVG: 795700 660.633 93.4629 -100.075 93.4629 674.667 35.2325 -77.4065 2.88052 -1377.77 GPRESSAVG: 795700 656.867 88.1337 -97.9555 98.4361 677.972 29.9114 -70.5111 4.90697 -1379.37 ENERGY: 795700 6291.4192 12269.1199 5026.9324 244.7308 -113304.8582 1130.1768 3.6853 0.0000 35135.5730 -53203.2208 307.8360 -88338.7938 -53020.8793 307.9459 -12453.3992 -188.6538 455256.8998 -14.1553 -14.8435 SMD 795800 -16.3011 -9.70684 -2.64495 0 -0 22.5618 PRESSURE: 795800 -11391.1 -44.3029 358.731 -44.3029 -11996.2 26.214 381.179 4.17756 -14193.3 GPRESSURE: 795800 683.954 34.701 98.1311 -161.061 258.12 23.5248 90.9159 -190.097 -1741.31 PRESSAVG: 795800 681.646 -22.8695 -57.7772 -22.8695 665.377 -54.4281 -37.787 -78.0912 -1303.92 GPRESSAVG: 795800 677.205 -16.1498 -69.1158 -25.1732 659.512 -53.5831 -29.3049 -89.3217 -1302.65 ENERGY: 795800 6322.8609 12282.5317 5014.1001 250.6857 -113260.0500 1116.4815 3.9814 0.0000 35168.6768 -53100.7320 308.1261 -88269.4087 -52920.0551 308.5370 -12526.8638 -266.4123 455644.8981 14.3669 11.3571 SMD 795900 -15.8741 -9.97181 -2.95099 0 -0 128.533 PRESSURE: 795900 -10943.6 -98.1764 64.162 -98.1764 -10913.3 174.474 85.8094 153.07 -13328.5 GPRESSURE: 795900 1091.55 -50.1855 35.6533 -188.642 1041.79 35.3041 -7.83817 -59.1682 -1095.22 PRESSAVG: 795900 662.49 -62.2553 61.2623 -62.2553 669.442 43.0859 85.859 23.4026 -1377.88 GPRESSAVG: 795900 664.112 -65.8177 62.428 -65.1713 671.079 40.9473 77.0673 18.9197 -1381.15 ENERGY: 795900 6279.1734 12163.3995 5021.9324 245.0108 -113379.8293 1327.2979 3.6373 0.0000 35220.8103 -53118.5676 308.5828 -88339.3779 -52933.1816 308.7083 -11728.4642 346.0417 455223.5522 -15.3162 -15.3208 SMD 796000 -16.0532 -9.67403 -3.11312 0 -0 184.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 796000 -11606.2 -122.016 472.142 -122.016 -11848.2 -31.8333 491.593 -47.5116 -13083.1 GPRESSURE: 796000 685.713 -114.995 181.861 41.0647 645.153 -32.4287 324.048 -107.24 -805.825 PRESSAVG: 796000 599.765 -82.2465 17.98 -82.2465 670.297 3.18701 35.9765 -14.1044 -1297.9 GPRESSAVG: 796000 604.078 -85.286 21.9801 -69.15 663.477 1.57384 42.7208 1.61185 -1294.59 TIMING: 796000 CPU: 18166.9, 0.0227969/step Wall: 18166.9, 0.0227969/step, 32.9541 hours remaining, 176.097656 MB of memory 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 6308.5932 12162.3374 5046.9844 234.5932 -113441.4876 1206.0091 3.4655 0.0000 35314.4282 -53165.0765 309.4031 -88479.5048 -52973.8580 308.7378 -12179.1823 175.0137 454527.0516 -9.2798 -9.0119 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 -15.5543 -9.93779 -3.06538 0 -0 167.575 PRESSURE: 796100 -11472.5 57.745 157.261 57.745 -11623.6 132.724 172.145 109.809 -13083.7 GPRESSURE: 796100 622.039 1.06713 -61.6537 51.0152 669.5 25.3332 225.364 -67.2216 -1123.9 PRESSAVG: 796100 720.477 -86.9939 34.6213 -86.9939 675.686 -15.4751 56.153 -34.0877 -1351.91 GPRESSAVG: 796100 717.876 -77.4093 31.8136 -87.7473 680.85 -13.0293 56.015 -34.3843 -1351.06 ENERGY: 796100 6242.2594 12309.4003 4951.7358 245.6366 -113171.2469 1033.4560 3.5337 0.0000 35205.5647 -53179.6604 308.4493 -88385.2251 -52995.4234 308.2048 -12059.9066 55.8792 454856.2271 14.7494 15.8894 SMD 796200 -15.4929 -10.086 -3.43587 0 -0 295.935 PRESSURE: 796200 -11222.8 9.24889 168.794 9.24889 -11279.7 616.258 179.45 591.253 -13594.4 GPRESSURE: 796200 925.769 -190.606 111.66 -53.0796 1010.99 220.439 102.627 76.1896 -1616.1 PRESSAVG: 796200 573.149 -111.094 37.0421 -111.094 845.914 89.6774 51.5212 68.7192 -1379.11 GPRESSAVG: 796200 576.425 -117.702 43.3833 -119.026 854.026 85.8909 49.2724 58.3578 -1388.03 ENERGY: 796200 6278.8160 12162.7195 4969.7702 244.9338 -113196.2239 1163.3462 3.2780 0.0000 35164.6954 -53208.6646 308.0912 -88373.3601 -53027.5565 308.5257 -12032.2940 106.8859 455869.4478 13.3182 14.1400 LDB: ============= START OF LOAD BALANCING ============== 18180.1 LDB: ============== END OF LOAD BALANCING =============== 18180.1 SMD 796300 -15.9256 -9.73967 -3.12993 0 -0 189.306 PRESSURE: 796300 -11615 36.9872 132.154 36.9872 -11749.7 419.701 141.262 392.11 -13850.7 GPRESSURE: 796300 795.674 19.1008 123.34 -68.3511 588.018 196.445 145.699 176.575 -1688.2 PRESSAVG: 796300 647.648 -28.6839 112.815 -28.6839 777.78 256.878 123.559 231.412 -1416.33 GPRESSAVG: 796300 653.402 -12.4795 103.365 -32.4231 769.014 261.842 127.043 230.927 -1411.93 ENERGY: 796300 6338.0577 12213.8394 5008.5575 257.9604 -113156.8075 1013.2004 3.7545 0.0000 35105.8857 -53215.5519 307.5759 -88321.4376 -53028.4757 308.4262 -12405.1424 -101.5043 454972.7385 3.0332 3.4941 LDB: ============= START OF LOAD BALANCING ============== 18182.4 LDB: TIME 18182.4 LOAD: AVG 1.56373 MAX 1.61322 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28471 LDB: TIME 18182.4 LOAD: AVG 1.56373 MAX 1.61322 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28471 LDB: ============== END OF LOAD BALANCING =============== 18182.4 SMD 796400 -16.1651 -9.23656 -2.41682 0 0 -58.7728 PRESSURE: 796400 -11654.7 158.51 241.424 158.51 -11264 81.1312 262.7 62.0248 -13848.9 GPRESSURE: 796400 336.071 74.6853 54.8027 207.086 751.33 -82.4633 120.272 -163.649 -1866.83 PRESSAVG: 796400 618.197 -50.7601 81.5566 -50.7601 708.424 123.907 98.9447 98.741 -1371.11 GPRESSAVG: 796400 615.195 -56.0611 92.4447 -46.3158 703.184 123.953 91.794 107.611 -1372.68 ENERGY: 796400 6270.6788 12216.8822 5069.3457 255.2431 -112923.6945 941.2761 2.7756 0.0000 34902.1742 -53265.3188 305.7911 -88167.4930 -53089.3104 308.0215 -12255.8703 -259.8079 455511.2843 -14.8307 -18.0999 SMD 796500 -15.7787 -9.43109 -2.47437 0 0 -39.1283 PRESSURE: 796500 -11828.3 -439.17 -45.2749 -439.17 -11082.4 316.415 -25.7855 307.333 -13250.1 GPRESSURE: 796500 505.765 -332.183 34.3372 -560.14 1279.75 161.365 117.047 7.43987 -1204.86 PRESSAVG: 796500 661.885 -101.516 43.4541 -101.516 809.153 34.9093 61.3332 21.2298 -1416.47 GPRESSAVG: 796500 665.525 -105.575 31.738 -104.132 810.488 30.856 65.4716 19.5266 -1415.64 ENERGY: 796500 6323.8769 12181.6050 5006.2464 273.4210 -113487.6986 1314.9450 2.0752 0.0000 35126.3306 -53259.1984 307.7551 -88385.5290 -53072.8521 307.9622 -12053.5883 193.5504 455330.4778 18.1880 20.1239 SMD 796600 -15.9662 -9.21101 -3.29426 0 -0 245.35 PRESSURE: 796600 -11875 -553.012 -171.251 -553.012 -11821.8 308.311 -155.317 279.935 -13769.5 GPRESSURE: 796600 582.117 -345.201 -43.5056 -318.533 565.103 240.568 -42.885 355.477 -1684.59 PRESSAVG: 796600 650.696 -89.2338 49.3997 -89.2338 787.242 107.895 67.3207 88.3186 -1364.66 GPRESSAVG: 796600 649.676 -85.2049 56.194 -86.0245 786.868 123.097 72.2902 91.0561 -1363.27 ENERGY: 796600 6381.4913 12199.5459 5061.3253 265.3396 -113296.8503 1115.8159 3.7053 0.0000 35092.6287 -53176.9984 307.4598 -88269.6271 -52995.5368 308.7696 -12488.7524 -179.1227 455980.5763 24.4257 24.4233 SMD 796700 -15.6104 -9.49461 -3.14387 0 -0 192.759 PRESSURE: 796700 -11536.6 -169.548 372.209 -169.548 -11956.3 94.3349 384.706 58.394 -13812.5 GPRESSURE: 796700 527.554 -233.217 274.66 -332.278 67.8273 88.0473 269.295 71.3629 -1804.22 PRESSAVG: 796700 589.106 -169.14 100.588 -169.14 799.852 27.7011 114.407 -7.06216 -1410.92 GPRESSAVG: 796700 586.492 -177.361 95.6147 -168.247 802.375 21.9342 109.08 -7.19886 -1409.88 ENERGY: 796700 6368.7092 12190.7883 5039.7204 227.1892 -113089.4946 992.1179 4.1655 0.0000 35084.1142 -53182.6900 307.3852 -88266.8042 -52999.8315 308.5900 -12435.1055 -402.9454 456212.4062 -7.3203 -7.0049 SMD 796800 -15.779 -9.03759 -3.03868 0 -0 155.869 PRESSURE: 796800 -11368.3 65.9402 293.786 65.9402 -11342.3 208.689 314 172.668 -13709.3 GPRESSURE: 796800 932.8 -253.549 -26.2387 15.6119 604.423 311.909 82.0981 197.365 -1440.24 PRESSAVG: 796800 718.917 -177.326 126.885 -177.326 736.628 39.8557 141.509 2.52396 -1462.04 GPRESSAVG: 796800 720.628 -172.573 125.794 -174.6 741.325 35.6082 138.428 -5.30354 -1463.14 ENERGY: 796800 6423.5873 12198.8154 4986.1241 252.4001 -113585.6462 1353.9687 5.2261 0.0000 35135.1665 -53230.3580 307.8325 -88365.5245 -53043.0394 308.3652 -12139.9391 32.3271 455861.8622 -2.1644 -0.3951 SMD 796900 -15.6798 -9.47503 -2.46284 0 0 -44.5221 PRESSURE: 796900 -12022.4 115.588 -75.428 115.588 -12153.3 29.867 -55.8693 -2.69463 -14133.9 GPRESSURE: 796900 65.3281 46.2745 -125.939 21.4764 61.5283 70.5857 -7.00778 -123.952 -1981.22 PRESSAVG: 796900 684.892 -56.42 6.3947 -56.42 701.821 54.261 25.7668 21.0194 -1500.92 GPRESSAVG: 796900 682.193 -60.809 15.3957 -58.4349 703.665 59.4108 29.8362 26.22 -1501.77 ENERGY: 796900 6431.4910 12158.1067 5037.3206 234.0754 -113084.4307 1043.3553 5.8944 0.0000 34942.5053 -53231.6821 306.1445 -88174.1874 -53050.2630 308.8754 -12769.8523 -618.1196 457198.6625 -38.0699 -38.6370 SMD 797000 -15.6318 -9.26359 -2.56352 0 0 -9.8934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 797000 -11787.7 246.565 -109.842 246.565 -11763.4 -173.346 -98.0202 -206.763 -13837.8 GPRESSURE: 797000 411.826 78.0633 -79.3164 -53.9479 361.997 -341.586 -109.521 -172.624 -1565.81 PRESSAVG: 797000 764.304 9.94079 58.5742 9.94079 707.678 35.1947 74.6524 4.96686 -1406.95 GPRESSAVG: 797000 762.019 8.99164 57.6603 0.087341 698.955 44.9834 71.6846 2.17107 -1402.8 TIMING: 797000 CPU: 18189.7, 0.0228095/step Wall: 18189.7, 0.0228095/step, 32.9661 hours remaining, 176.097656 MB of memory 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 6467.1711 12050.8257 5010.0617 226.2446 -113287.9370 1089.4938 6.1588 0.0000 35270.2733 -53167.7081 309.0162 -88437.9814 -52982.0232 308.6004 -12462.9691 -263.9947 456133.1421 21.6789 19.3913 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 -16.335 -9.68223 -2.61716 0 -0 8.39441 PRESSURE: 797100 -11375.2 -25.9781 -152.1 -25.9781 -11601.6 75.0904 -147.561 47.8204 -12985.8 GPRESSURE: 797100 759.395 -63.8548 -153.569 -132.852 946.802 116.197 -150.701 -165.025 -833.208 PRESSAVG: 797100 677.483 5.47181 -57.6276 5.47181 728.441 -15.3305 -50.8139 -48.7364 -1385.59 GPRESSAVG: 797100 679.896 9.35674 -54.372 7.15162 742.089 -27.2375 -53.5403 -40.2131 -1387.46 ENERGY: 797100 6355.4695 12195.3345 5044.8911 270.2846 -113586.8226 1307.4094 4.7471 0.0000 35198.9251 -53209.7614 308.3911 -88408.6865 -53024.5261 308.7730 -11987.5211 290.9964 455903.3516 6.7777 11.5084 SMD 797200 -15.975 -9.55407 -2.49098 0 0 -35.7901 PRESSURE: 797200 -11815.7 131.003 83.002 131.003 -12189.2 -471.096 83.1913 -494.867 -14149.2 GPRESSURE: 797200 483.33 126.036 122.678 -34.5828 191.759 -214.448 -6.66431 -195.829 -1639.78 PRESSAVG: 797200 610.415 -53.3008 -20.8948 -53.3008 779.258 -66.5713 -15.7863 -90.5565 -1368.61 GPRESSAVG: 797200 612.451 -56.5453 -27.1019 -53.3841 774.977 -59.1333 -14.3839 -97.8303 -1362.94 ENERGY: 797200 6468.7237 12173.7567 4961.4273 252.2247 -113744.4073 1369.3437 3.6955 0.0000 35237.8618 -53277.3739 308.7322 -88515.2358 -53097.7924 308.2106 -12718.0133 -321.5653 455436.4783 7.0210 8.1644 SMD 797300 -15.9307 -9.55475 -2.29071 0 0 -105.708 PRESSURE: 797300 -12119.5 -57.5183 -69.4232 -57.5183 -12095.3 -311.104 -67.9359 -350.411 -13712.8 GPRESSURE: 797300 478.92 2.96088 -256.299 -31.5614 89.4656 57.4051 -179.601 -23.6706 -1732.97 PRESSAVG: 797300 631.18 -52.783 6.80715 -52.783 737.327 -121.608 7.62099 -151.922 -1267.66 GPRESSAVG: 797300 628.896 -55.7642 9.84569 -51.43 722.399 -122.718 6.14244 -148.389 -1278.38 ENERGY: 797300 6344.4946 12244.9213 5044.7554 253.6581 -113146.3331 1023.8690 5.1672 0.0000 34908.2371 -53321.2303 305.8443 -88229.4675 -53132.7415 308.3102 -12642.5213 -388.1961 456666.5568 33.6149 24.3062 SMD 797400 -16.1188 -9.35079 -2.55657 0 0 -13.6983 PRESSURE: 797400 -11843 14.9816 74.0242 14.9816 -11951.2 -313.824 74.8044 -347.944 -12828.4 GPRESSURE: 797400 544.399 -133.829 -31.2184 -111.582 382.218 -12.4995 -75.4156 -197.354 -642.195 PRESSAVG: 797400 488.124 -145.296 105.66 -145.296 601.04 -103.407 105.987 -141.935 -1218.32 GPRESSAVG: 797400 486.086 -141.287 106.641 -142.553 614.885 -119.968 102.17 -130.113 -1220.31 ENERGY: 797400 6371.7769 12074.8701 5065.6933 241.7249 -113302.9293 1142.7187 5.2316 0.0000 35157.2915 -53243.6222 308.0263 -88400.9138 -53066.2641 307.8644 -12207.5514 94.8073 455528.8313 -43.0505 -39.7790 SMD 797500 -15.7884 -9.55564 -2.86334 0 -0 92.5257 PRESSURE: 797500 -11109 -295.639 130.632 -295.639 -11252.2 -207.264 138.452 -228.938 -12989.9 GPRESSURE: 797500 821.761 -204.965 290.437 -249.457 823.092 -65.1541 27.5886 -29.1629 -1079.37 PRESSAVG: 797500 582.755 -136.509 119.868 -136.509 718.071 -135.748 125.686 -165.232 -1304.01 GPRESSAVG: 797500 584.138 -140.882 123.4 -125.24 713.293 -123.934 126.71 -183.227 -1297.95 ENERGY: 797500 6289.0106 12227.0662 5062.8303 240.4561 -113403.8168 1248.6402 4.4488 0.0000 35068.0024 -53263.3622 307.2440 -88331.3646 -53082.8479 307.8875 -11783.6742 188.4945 455370.1982 -1.0598 -0.1730 SMD 797600 -16.2015 -9.48342 -2.95134 0 -0 122.749 PRESSURE: 797600 -11812.6 185.61 183.228 185.61 -11396 -300.459 191.832 -315.336 -13323.3 GPRESSURE: 797600 511.337 45.6842 38.7833 68.5541 755.978 -190.303 -8.75351 -201.967 -1282.93 PRESSAVG: 797600 455.347 -51.2694 30.9561 -51.2694 773.798 -81.322 36.1101 -96.0306 -1178.67 GPRESSAVG: 797600 453.91 -48.653 32.9244 -61.6338 770.122 -80.6652 39.9088 -93.2987 -1180.3 ENERGY: 797600 6305.6935 12133.0433 4958.6982 235.9062 -113123.8928 1192.4711 2.6603 0.0000 35088.3280 -53207.0923 307.4221 -88295.4203 -53019.5502 307.8904 -12177.2954 -5.2040 455954.7311 16.8256 14.5777 SMD 797700 -16.4644 -9.71767 -3.10614 0 -0 176.178 PRESSURE: 797700 -12121.5 -259.022 502.302 -259.022 -11532 -76.5652 499.323 -93.1312 -14031.3 GPRESSURE: 797700 209.927 90.1375 152.67 -197.009 461.508 -118.527 128.415 -292.334 -1764.61 PRESSAVG: 797700 468.25 -44.6878 113.511 -44.6878 820.054 -132.384 117.117 -146.207 -1280.86 GPRESSAVG: 797700 469.857 -53.7083 110.837 -47.5208 818.963 -131.181 117.426 -145.258 -1277.01 ENERGY: 797700 6393.5056 12155.7304 5044.7005 245.7315 -113038.7454 989.6161 2.2285 0.0000 35045.7155 -53161.5174 307.0488 -88207.2329 -52982.7106 308.1624 -12561.5988 -364.3909 456731.2720 2.4813 3.9358 SMD 797800 -16.0915 -9.29002 -3.2287 0 -0 218.408 PRESSURE: 797800 -11874.4 -271.33 118.767 -271.33 -10837 -93.1093 119.158 -106.74 -13121.6 GPRESSURE: 797800 419.679 -135.811 141.973 -350.254 1200.16 -50.6527 92.1671 -244.99 -1089.36 PRESSAVG: 797800 607.212 -103.553 71.584 -103.553 617.5 -38.9486 71.6676 -57.0135 -1229.62 GPRESSAVG: 797800 608.951 -94.5696 76.6544 -101.556 627.114 -38.4971 68.8848 -57.3791 -1230.62 ENERGY: 797800 6293.6004 12113.3840 5046.1173 249.4408 -113700.8747 1491.4879 3.0360 0.0000 35215.6487 -53288.1598 308.5376 -88503.8084 -53099.9849 308.3563 -11944.3587 176.8252 455326.0461 -1.6359 1.8150 SMD 797900 -16.389 -9.04992 -2.72794 0 -0 44.0973 PRESSURE: 797900 -12470.2 75.3232 235.063 75.3232 -12450.6 61.6821 244.699 47.2599 -13981.8 GPRESSURE: 797900 -95.075 -85.2775 58.5734 78.2166 19.0863 -16.8905 58.7096 11.439 -1804.35 PRESSAVG: 797900 609.468 5.85532 66.0224 5.85532 642.766 -125.525 72.7478 -135.976 -1238.24 GPRESSAVG: 797900 609.868 -1.19049 62.4479 16.38 644.807 -136.165 72.6255 -140.362 -1244.65 ENERGY: 797900 6357.2275 12176.2966 5052.6743 251.9738 -113286.0061 1160.4622 2.3600 0.0000 34974.5727 -53310.4390 306.4255 -88285.0117 -53130.3847 308.4439 -12967.5593 -626.7812 456362.4938 4.6654 3.3401 SMD 798000 -16.4424 -9.17083 -2.24972 0 0 -122.382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 798000 -11579.9 74.9416 412.215 74.9416 -12137.8 -331.492 415.651 -348.394 -13109.9 GPRESSURE: 798000 1092.78 64.8078 205.431 133.857 695.801 -144.899 253.486 -215.058 -914.723 PRESSAVG: 798000 669.533 -61.9086 103.617 -61.9086 625.797 -103.979 111.967 -119.863 -1209.21 GPRESSAVG: 798000 667.203 -59.2293 102.799 -67.2118 626.272 -92.8834 113.978 -117.417 -1199.9 TIMING: 798000 CPU: 18212.5, 0.0227478/step Wall: 18212.5, 0.0227478/step, 32.8705 hours remaining, 176.097656 MB of memory 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 6370.6217 12158.2928 5037.1795 244.2478 -113489.6088 1281.9566 2.2266 0.0000 35164.2733 -53230.8105 308.0875 -88395.0838 -53046.9735 307.5064 -12275.8798 291.2871 455531.5328 28.7073 31.1913 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 -16.0655 -9.18648 -2.33963 0 0 -91.4947 PRESSURE: 798100 -11645.8 -193.046 207.64 -193.046 -11479 -294.553 207.064 -308.134 -13820.7 GPRESSURE: 798100 451.761 -17.2606 228.379 -21.2499 686.581 -100.568 144.838 -159.394 -1668.31 PRESSAVG: 798100 661.944 -53.5065 95.7602 -53.5065 593.37 -182.26 98.345 -199.625 -1257.6 GPRESSAVG: 798100 667.095 -49.2691 92.4938 -59.8418 585.916 -184.589 89.8251 -195.683 -1269.47 ENERGY: 798100 6371.8737 12360.6341 4935.8525 238.0254 -113506.8480 1243.9288 2.1959 0.0000 35151.7963 -53202.5411 307.9782 -88354.3375 -53020.8893 308.0939 -12315.1447 -176.6575 455554.2544 -0.7620 -5.4864 SMD 798200 -16.2327 -9.17014 -2.29072 0 0 -108.831 PRESSURE: 798200 -11173.7 -151.002 -81.7758 -151.002 -11348.9 -120.041 -72.8419 -132.281 -12726.1 GPRESSURE: 798200 1026.22 -86.7706 -335.081 -170.009 1151.88 96.7553 3.28563 -142.794 -668.683 PRESSAVG: 798200 665.537 -43.6323 10.6294 -43.6323 719.945 -89.5017 14.9965 -101.745 -1333.01 GPRESSAVG: 798200 655.714 -42.6948 12.4137 -38.7873 708.648 -92.9072 33.3844 -106.709 -1321.23 ENERGY: 798200 6397.0613 12067.5097 4994.0844 259.1983 -113390.3305 1354.6271 1.7727 0.0000 35177.0116 -53139.0654 308.1991 -88316.0771 -52958.2762 308.2173 -11749.5617 503.1395 454572.4079 17.4917 14.3760 SMD 798300 -16.1731 -9.07432 -2.2544 0 0 -121.797 PRESSURE: 798300 -11266.4 -172.393 270.903 -172.393 -11840.9 -208.521 270.822 -211.136 -13353.8 GPRESSURE: 798300 611.91 -65.4407 174.246 64.6909 437.354 -214.775 284.807 -96.7325 -1376.94 PRESSAVG: 798300 634.506 -46.7569 99.2119 -46.7569 647.111 -89.7102 103.362 -95.7274 -1260.83 GPRESSAVG: 798300 644.474 -53.6995 93.3908 -52.6312 654.294 -86.701 107.075 -95.4549 -1262.8 ENERGY: 798300 6301.0988 12207.8158 5036.1770 244.3336 -112999.0918 966.2375 1.1176 0.0000 35123.4014 -53118.9101 307.7294 -88242.3116 -52934.7405 307.9846 -12153.6925 -109.2262 456130.7150 6.9283 11.9888 SMD 798400 -16.2461 -9.67027 -2.33636 0 0 -93.6704 PRESSURE: 798400 -10995.6 4.95738 250.85 4.95738 -10746.3 44.3176 257.756 36.8186 -13443.8 GPRESSURE: 798400 804.666 64.3112 435.462 -104.638 1004.59 -98.2946 296.17 -98.3616 -1185.42 PRESSAVG: 798400 665.801 -135.355 20.2246 -135.355 688.36 -48.6188 23.331 -53.94 -1299.75 GPRESSAVG: 798400 655.024 -127.733 20.6486 -137.491 690.398 -54.2162 9.30398 -49.2132 -1296.83 ENERGY: 798400 6269.9902 12235.3792 4902.2878 240.0613 -113332.6852 1339.6155 0.6561 0.0000 35206.5614 -53138.1337 308.4580 -88344.6951 -52950.9879 308.2728 -11728.5931 207.9438 455954.9161 18.1373 16.1973 SMD 798500 -16.2853 -9.71243 -3.13865 0 -0 184.691 PRESSURE: 798500 -11224.4 -443.896 265.065 -443.896 -11818.7 -43.7656 279.423 -45.8497 -13065.6 GPRESSURE: 798500 656.249 -281.132 174.24 -286.118 687.907 -2.25421 244.486 -107.934 -962.819 PRESSAVG: 798500 711.158 -213.056 90.6647 -213.056 646.887 7.29707 101.57 3.52688 -1290.91 GPRESSAVG: 798500 723.864 -206.799 95.4699 -211.748 651.289 6.90426 96.8637 -11.3323 -1296.76 ENERGY: 798500 6330.8984 12167.0607 4971.7026 248.4901 -113100.4993 1197.8917 1.8893 0.0000 35023.6233 -53158.9431 306.8552 -88182.5664 -52981.5597 307.9727 -12036.2456 127.1121 455937.9550 22.3795 26.1295 SMD 798600 -16.0651 -9.94475 -3.10933 0 -0 174.159 PRESSURE: 798600 -11716.4 -307.944 422.453 -307.944 -11735.3 -186.332 435.879 -188.824 -13814.3 GPRESSURE: 798600 572.102 -77.7163 233.657 -95.8376 641.543 -198.997 193.211 -144.591 -1556.56 PRESSAVG: 798600 621.348 -57.2768 63.5035 -57.2768 664.475 -0.303432 77.2737 -4.27041 -1293.13 GPRESSAVG: 798600 623.863 -50.8886 56.5875 -50.9585 664.281 -7.25336 89.229 15.9417 -1289.27 ENERGY: 798600 6396.4670 12097.8245 4970.1002 252.0810 -113275.8941 1230.7061 3.3228 0.0000 35108.3357 -53217.0568 307.5974 -88325.3925 -53036.8788 308.0440 -12421.9750 -114.3058 455031.6638 -2.4340 -0.3749 SMD 798700 -16.0974 -9.45902 -2.74271 0 -0 46.4505 PRESSURE: 798700 -11644.6 -359.511 181.175 -359.511 -11584.7 3.82627 193.912 -2.48019 -13742.7 GPRESSURE: 798700 559.323 -237.086 -82.6044 -184.467 882.335 -59.9575 24.5413 -244.448 -1300.57 PRESSAVG: 798700 606.634 -106.039 152.428 -106.039 703.081 -93.2118 164.755 -98.1097 -1228.92 GPRESSAVG: 798700 599.26 -105.693 150.942 -104.572 703.776 -81.9171 155.891 -101.952 -1231.96 ENERGY: 798700 6355.4334 12157.9569 4968.8901 240.1802 -112862.8851 931.4969 2.2933 0.0000 35044.0148 -53162.6194 307.0339 -88206.6342 -52976.7876 308.0135 -12324.0025 47.0297 456236.7350 26.9327 23.6933 SMD 798800 -16.5955 -9.31013 -2.56966 0 0 -14.0136 PRESSURE: 798800 -12219.6 -377.277 505.782 -377.277 -11939.4 -275.884 524.356 -288.878 -13648.4 GPRESSURE: 798800 289.439 -362.377 243.269 -69.8063 451.513 -239.671 72.6639 -122.874 -1435.52 PRESSAVG: 798800 524.452 -94.2016 138.977 -94.2016 667.925 -17.6891 155.455 -24.3524 -1290.52 GPRESSAVG: 798800 519.677 -104.056 145.93 -101.513 665.992 -19.1667 154.242 -29.2559 -1283.87 ENERGY: 798800 6364.9684 12238.8883 5072.5628 241.1834 -113084.0370 977.3125 2.1890 0.0000 35093.8110 -53093.1215 307.4701 -88186.9324 -52910.2347 308.0693 -12602.4764 -231.5214 456397.5834 -32.7136 -32.7326 SMD 798900 -16.5772 -9.1156 -2.49194 0 0 -41.3607 PRESSURE: 798900 -11172.3 -401.939 287.181 -401.939 -11184.9 -151.597 299.474 -155.446 -13218 GPRESSURE: 798900 910.24 -309.59 118.405 -120.574 985.459 -223.778 216.146 -171.078 -891.343 PRESSAVG: 798900 608.478 -115.83 71.6126 -115.83 687.284 21.9349 87.6299 12.8182 -1310.52 GPRESSAVG: 798900 611.896 -124.583 66.9662 -109.906 683.224 19.0078 93.5132 15.7237 -1317.95 ENERGY: 798900 6325.3395 12290.3976 4985.0958 259.0008 -113096.2691 936.4841 0.8731 0.0000 35135.5973 -53163.4809 307.8363 -88299.0783 -52984.2302 308.1584 -11858.3950 334.7854 455135.1512 -4.9180 -7.6090 SMD 799000 -16.4059 -9.16165 -2.37139 0 0 -83.5868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 799000 -11603.3 -175.518 25.7072 -175.518 -11187.5 -204.744 45.6899 -225.518 -13990.2 GPRESSURE: 799000 376.625 -204.422 81.6627 92.6482 1094.82 -48.5475 -45.015 -210.408 -1526.33 PRESSAVG: 799000 574.09 -120.148 107.757 -120.148 778.312 -5.63127 121.826 -19.6958 -1361.22 GPRESSAVG: 799000 569.711 -122.062 107.65 -121.678 776.126 -6.46594 128.029 -17.9209 -1359.06 TIMING: 799000 CPU: 18235.3, 0.0227975/step Wall: 18235.3, 0.0227975/step, 32.936 hours remaining, 176.097656 MB of memory 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 6267.0095 12223.7461 4977.5018 248.0621 -113436.8286 1239.3140 2.5949 0.0000 35266.8893 -53211.7108 308.9865 -88478.6001 -53029.2756 308.6396 -12260.3159 -18.2947 455514.9428 -2.9405 -4.4065 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 -16.3969 -9.65292 -2.49059 0 0 -42.5255 PRESSURE: 799100 -11378.8 150.726 -46.3688 150.726 -11390.2 -130.082 -25.0987 -144.311 -13199.9 GPRESSURE: 799100 550.757 52.1306 -47.1964 87.7988 844.761 -30.9546 -52.7427 -185.949 -1010.64 PRESSAVG: 799100 637.028 -70.6259 53.5508 -70.6259 770.934 13.418 73.8479 -5.30006 -1386.77 GPRESSAVG: 799100 634.016 -55.0306 40.6841 -77.4729 779.333 15.8323 73.0367 -22.7786 -1387.67 ENERGY: 799100 6307.7541 12383.4862 4979.1762 244.6121 -113160.6416 1157.6738 2.7523 0.0000 34814.3714 -53270.8154 305.0219 -88085.1869 -53083.2089 308.3179 -11989.6576 128.2929 455273.3186 7.0651 8.5584 SMD 799200 -16.3139 -9.94776 -2.89605 0 -0 97.981 PRESSURE: 799200 -11265 -203.714 79.6159 -203.714 -11041.6 -37.5913 89.5735 -50.1376 -13383.2 GPRESSURE: 799200 726.424 -86.9519 34.0776 -168.795 771.17 175.324 73.6408 158.523 -1315.6 PRESSAVG: 799200 579.602 -142.541 57.0974 -142.541 707.062 55.295 73.3113 43.6328 -1251.49 GPRESSAVG: 799200 578.97 -148.203 73.7976 -136.587 711.171 56.0022 65.872 71.8345 -1252.2 ENERGY: 799200 6276.9400 12249.7130 4979.6737 247.9324 -112861.7032 876.8205 2.5649 0.0000 35064.9943 -53163.0646 307.2177 -88228.0588 -52976.6062 307.0696 -11896.6144 60.6659 455339.2916 11.7252 12.6477 SMD 799300 -15.8506 -9.86161 -2.95633 0 -0 118.577 PRESSURE: 799300 -11387.9 -173.466 -26.0889 -173.466 -12173.3 10.4579 -16.9358 2.2577 -14085.3 GPRESSURE: 799300 607.043 -114.098 -97.6534 64.4602 242.323 170.044 126.03 331.328 -1740.28 PRESSAVG: 799300 640.076 -139.74 27.3468 -139.74 619.88 81.257 35.2204 68.089 -1303.63 GPRESSAVG: 799300 644.964 -149.429 38.1032 -130.078 622.432 87.7957 40.2493 54.3055 -1307.66 ENERGY: 799300 6324.4967 12194.2828 5049.9564 243.4576 -113022.1092 800.6751 2.7195 0.0000 35297.4895 -53109.0315 309.2547 -88406.5211 -52919.6596 308.4963 -12548.8289 -296.9702 455303.6607 -14.5570 -13.4210 SMD 799400 -15.7203 -9.76826 -2.70587 0 -0 31.2209 PRESSURE: 799400 -11211.2 -474.537 228.568 -474.537 -12019.8 420.534 244.041 409.704 -13156.1 GPRESSURE: 799400 821.36 -297.035 129.033 -335.653 566.488 411.571 270.381 319.609 -1045.82 PRESSAVG: 799400 625.738 -156.63 21.1218 -156.63 724.935 89.1284 31.9703 76.2796 -1270.46 GPRESSAVG: 799400 634.494 -147.742 3.45072 -159.559 716.073 76.6768 19.4114 82.3823 -1265.36 ENERGY: 799400 6337.6474 12136.5229 4996.3867 233.9307 -113372.4312 1112.5117 3.3518 0.0000 35418.1816 -53133.8984 310.3121 -88552.0800 -52943.7276 309.1039 -12129.0251 114.0086 454418.1295 26.7361 28.4008 SMD 799500 -15.9131 -9.45054 -2.60375 0 0 -4.60177 PRESSURE: 799500 -11717 124.753 87.2575 124.753 -11501.4 155.144 106.571 157.948 -13253 GPRESSURE: 799500 284.971 113.531 213.751 136.072 556.003 221.642 268.562 253.644 -1164.66 PRESSAVG: 799500 675.116 -156.754 33.4538 -156.754 639.754 66.1153 46.9827 60.5377 -1366.77 GPRESSAVG: 799500 669.694 -151.641 37.5414 -163.98 638.523 78.3799 60.741 42.2799 -1362 ENERGY: 799500 6386.0995 12214.4116 5008.6478 241.4297 -113258.9557 1006.1324 2.7929 0.0000 35286.8152 -53112.6267 309.1611 -88399.4419 -52932.7375 309.4297 -12157.1641 -107.8959 455088.4054 -17.2982 -17.9266 SMD 799600 -15.867 -9.6346 -2.67009 0 -0 18.0957 PRESSURE: 799600 -11317.3 -217.393 -254.192 -217.393 -12119.2 150.097 -242.372 153.198 -14372.4 GPRESSURE: 799600 688.138 -7.63604 -47.6778 3.32386 315.663 160.717 75.6987 168.971 -1892.5 PRESSAVG: 799600 550.568 -32.0519 -45.0399 -32.0519 710.023 121.566 -27.7057 124.428 -1295.54 GPRESSAVG: 799600 543.893 -25.619 -42.8184 -37.4895 715.144 116.422 -39.6071 136.799 -1299.13 ENERGY: 799600 6336.8754 12291.1021 5038.5575 258.9970 -113285.4809 951.7651 1.6574 0.0000 35413.4437 -52993.0827 310.2706 -88406.5264 -52802.1385 309.2092 -12603.0053 -296.2317 455956.4341 -11.6508 -13.3648 SMD 799700 -16.0337 -9.81809 -2.90488 0 -0 99.3138 PRESSURE: 799700 -11647.3 -60.844 -252.165 -60.844 -11514.7 105.756 -236.924 96.5131 -13569.9 GPRESSURE: 799700 414.997 141.139 -64.0196 -66.0746 486.569 41.7209 -17.9283 134.19 -1422.77 PRESSAVG: 799700 630.352 -67.2131 -117.009 -67.2131 691.47 131.432 -104.87 128.128 -1304.02 GPRESSAVG: 799700 637.618 -79.5479 -126.176 -58.2512 687.325 130.551 -94.2716 123.633 -1305.99 ENERGY: 799700 6320.0504 12384.4941 5016.6565 252.3262 -113171.9817 1016.7701 2.0059 0.0000 35202.6853 -52976.9932 308.4240 -88179.6785 -52795.6624 309.0927 -12243.9700 -173.7358 456577.4928 5.9329 6.3168 SMD 799800 -16.1141 -10.093 -2.52221 0 0 -33.97 PRESSURE: 799800 -11434 -159.472 -106.887 -159.472 -11285.8 -34.8762 -94.4112 -43.9666 -13266.9 GPRESSURE: 799800 649.941 -0.122158 -86.0738 -49.5873 914.27 32.0572 -288.106 -170.264 -1221.11 PRESSAVG: 799800 506.533 -59.2867 -112.872 -59.2867 699.326 151.149 -98.767 142.474 -1175.11 GPRESSAVG: 799800 504.788 -63.8685 -107.208 -64.9874 694.924 152.884 -110.971 142.776 -1174.61 ENERGY: 799800 6270.5161 12295.9931 5008.4032 259.5437 -113337.3783 1134.1889 1.5761 0.0000 35383.1572 -52984.0000 310.0052 -88367.1573 -52799.3099 309.1446 -11995.5708 114.3659 455189.3494 10.2501 8.3672 SMD 799900 -16.1587 -9.50301 -2.33603 0 0 -98.9983 PRESSURE: 799900 -12054.8 -208.033 325.724 -208.033 -11413.8 34.3876 342.53 26.3706 -13676.9 GPRESSURE: 799900 465.805 -126.993 231.492 -172.01 1130.53 47.1305 292.837 -67.1713 -1244.03 PRESSAVG: 799900 593.488 -178.608 -24.0115 -178.608 674.059 70.2532 -10.8465 62.4632 -1338.24 GPRESSAVG: 799900 600.301 -177.529 -18.0075 -173.795 675.307 67.9052 -14.6326 65.6162 -1330.99 ENERGY: 799900 6367.7060 12353.4046 5060.7528 256.9678 -113658.7902 1589.1508 2.6822 0.0000 35058.8601 -52969.2660 307.1639 -88028.1261 -52783.9027 309.4787 -12381.8384 117.4347 454917.5362 -23.5655 -18.4622 SMDTITLE: TS CURRENT_POSITION FORCE SMD 800000 -16.0746 -9.42044 -2.34241 0 0 -97.1271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 800000 -12277.7 -310.765 228.726 -310.765 -11889.1 300.37 250.053 289.368 -13831.8 GPRESSURE: 800000 244.893 -254.285 87.3924 -90.8086 244.615 143.852 148.992 70.6668 -1643.4 PRESSAVG: 800000 629.052 -107.438 -9.13161 -107.438 772.975 177.603 12.0178 165.768 -1369.97 GPRESSAVG: 800000 619.873 -110.533 -14.1796 -113.824 775.767 176.918 26.5524 166.647 -1370.72 TIMING: 800000 CPU: 18258, 0.022748/step Wall: 18258, 0.022748/step, 32.8583 hours remaining, 176.097656 MB of memory 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 6405.9137 12285.3374 5022.3978 236.6090 -113510.3997 1381.4741 4.1508 0.0000 35209.9654 -52964.5514 308.4878 -88174.5168 -52788.8204 309.9912 -12666.2040 -384.6294 455825.9044 10.6861 8.3083 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 -16.1852 -9.22214 -2.49824 0 0 -43.3404 PRESSURE: 800100 -11974.9 -476.676 284.699 -476.676 -11740.9 497.242 295.672 483.088 -13132 GPRESSURE: 800100 621.03 -170.343 202.38 -227.495 554.279 396.154 181.387 173.52 -986.898 PRESSAVG: 800100 579.079 -170.367 126.253 -170.367 724.164 174.315 143.267 160.6 -1146.53 GPRESSAVG: 800100 580.445 -167.468 126.02 -166.085 717.606 171.811 143.352 161.773 -1148.68 ENERGY: 800100 6230.9573 12342.4025 5031.6300 253.7916 -113551.0618 1175.4051 3.4666 0.0000 35450.5491 -53062.8594 310.5957 -88513.4086 -52873.8082 309.6202 -12282.5939 62.8037 454463.1828 52.2381 49.7909 SMD 800200 -16.1246 -9.61015 -2.17612 0 0 -155.592 PRESSURE: 800200 -11792.4 -797.557 -279.724 -797.557 -11429.5 552.912 -257.607 542.99 -13509.9 GPRESSURE: 800200 1068.91 -554.728 -194.34 -460.301 947.256 326.582 -270.035 203.383 -1036.25 PRESSAVG: 800200 599.658 -294.016 8.80737 -294.016 754.525 271.424 25.6251 258.428 -1353.31 GPRESSAVG: 800200 594.554 -297.149 9.36098 -289.979 761.379 271.919 21.2728 251.317 -1361.53 ENERGY: 800200 6296.9374 12321.0869 5065.2415 251.1591 -113736.7410 1311.7748 3.2638 0.0000 35363.4835 -53123.7940 309.8328 -88487.2776 -52945.5912 309.7648 -12243.9608 326.6372 454512.6199 0.2906 -1.8640 LDB: ============= START OF LOAD BALANCING ============== 18271.2 LDB: ============== END OF LOAD BALANCING =============== 18271.2 SMD 800300 -16.2595 -9.4003 -2.41571 0 0 -72.7075 PRESSURE: 800300 -11562.9 -118.338 -266.709 -118.338 -11376.6 279.062 -244.007 274.491 -12988.5 GPRESSURE: 800300 649.088 -175.935 -73.9851 -112.677 772.604 231.498 -183.92 223.487 -919.072 PRESSAVG: 800300 509.479 -225.673 20.6193 -225.673 814.884 161.191 42.8932 154.493 -1281.86 GPRESSAVG: 800300 506.269 -219.044 22.8867 -225.501 812.777 163.673 48.0035 155.461 -1287.97 ENERGY: 800300 6350.1263 12182.8502 5053.6488 253.5647 -113401.1644 1171.3247 2.3840 0.0000 35367.5637 -53019.7021 309.8686 -88387.2658 -52837.9137 309.2251 -11976.0316 167.5402 454743.8647 14.1660 10.3596 LDB: ============= START OF LOAD BALANCING ============== 18273.5 LDB: TIME 18273.5 LOAD: AVG 1.56195 MAX 1.60858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28241 LDB: TIME 18273.5 LOAD: AVG 1.56195 MAX 1.60858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28241 LDB: ============== END OF LOAD BALANCING =============== 18273.5 SMD 800400 -15.9974 -9.73915 -2.52246 0 0 -35.9707 PRESSURE: 800400 -11419.5 -229.435 -89.8086 -229.435 -10979.6 639.185 -73.8638 630.21 -13340.6 GPRESSURE: 800400 639.026 -216.502 50.3909 -82.6424 821.358 460.208 28.1808 379.224 -1267.39 PRESSAVG: 800400 510.082 -194.672 -17.4637 -194.672 879.846 211.335 3.97937 203.052 -1303.27 GPRESSAVG: 800400 504.641 -196.971 -22.9509 -197.764 875.661 214.099 2.76194 201.178 -1294.32 ENERGY: 800400 6366.6592 12277.5484 5008.0628 258.7263 -113444.1908 1225.1381 2.8898 0.0000 35357.0211 -52948.1451 309.7762 -88305.1662 -52765.4063 309.9712 -11913.2273 64.3312 455563.0112 28.8864 28.6616 SMD 800500 -16.1921 -9.7027 -2.52174 0 0 -36.5668 PRESSURE: 800500 -11537.1 -99.8233 -268.184 -99.8233 -11312.6 345.758 -249.141 335.209 -13573 GPRESSURE: 800500 536.543 16.3517 -113.867 11.9793 701.208 111.719 -103.249 161.361 -1518.08 PRESSAVG: 800500 524.736 -221.261 35.0798 -221.261 723.8 120.829 53.8852 112.622 -1316.31 GPRESSAVG: 800500 532.088 -215.022 40.7162 -227.865 729.062 115.655 47.5039 117.966 -1310.07 ENERGY: 800500 6354.9251 12283.1145 5011.4875 261.2858 -113106.7975 895.4567 3.0949 0.0000 35304.0329 -52993.4001 309.3120 -88297.4329 -52808.6768 309.3217 -12140.9217 -93.4447 456098.6505 -22.5928 -16.3058 SMD 800600 -16.6029 -9.82655 -2.70574 0 -0 27.0065 PRESSURE: 800600 -11683 -108.85 -69.5865 -108.85 -10832.1 466.887 -56.2862 460.64 -13489 GPRESSURE: 800600 439.371 -50.4864 -145.953 -110.377 1222.82 412.596 -61.1081 546.11 -1143.53 PRESSAVG: 800600 475.424 -162.048 -79.7487 -162.048 838.277 217.694 -64.7644 208.97 -1287.18 GPRESSAVG: 800600 489.277 -179.691 -80.635 -148.967 839.047 210.315 -68.7742 216.008 -1288.37 ENERGY: 800600 6361.7277 12093.0766 5039.4580 238.5977 -113559.9882 1291.1335 3.2814 0.0000 35456.1525 -53076.5609 310.6448 -88532.7134 -52888.2313 309.4311 -12001.3599 172.8893 454331.2363 8.8410 13.3177 SMD 800700 -16.3296 -10.1611 -2.22901 0 0 -138.954 PRESSURE: 800700 -11881 -259.319 104.617 -259.319 -11256.8 36.8882 125.64 29.6776 -13058.7 GPRESSURE: 800700 643.415 -144.203 -166.643 -329.756 930.309 19.1395 69.0193 43.1167 -982.677 PRESSAVG: 800700 456.923 -182.649 7.59133 -182.649 815.659 107.616 24.1434 99.9026 -1302.93 GPRESSAVG: 800700 449.058 -173.35 2.19219 -195.363 815.859 118.652 28.7471 91.561 -1302.52 ENERGY: 800700 6393.5439 12386.2235 5090.3538 242.6921 -113435.9485 1109.8506 3.8773 0.0000 35107.5839 -53101.8235 307.5908 -88209.4074 -52916.3388 308.9839 -12065.4947 197.0154 454471.1045 -10.1165 -12.5338 SMD 800800 -16.7892 -9.97628 -2.56064 0 0 -24.097 PRESSURE: 800800 -12362.2 -268.43 -309.872 -268.43 -11824.1 419.929 -294.409 417.108 -13929.9 GPRESSURE: 800800 301.719 -81.4089 -138.345 -221.649 798.989 41.7553 96.2002 157.347 -1771.3 PRESSAVG: 800800 445.44 -187.956 30.3315 -187.956 863.872 199.796 50.2173 194.975 -1317.52 GPRESSAVG: 800800 444.799 -180.438 28.3096 -182.506 866.297 200.782 57.5625 200.352 -1321.57 ENERGY: 800800 6454.8422 12225.9211 5060.3875 242.3237 -113501.3234 1217.8054 2.3551 0.0000 35255.8689 -53041.8194 308.8900 -88297.6883 -52861.2216 309.2657 -12705.4093 -223.5293 455225.0445 -2.7373 -3.4913 SMD 800900 -16.5464 -10.4822 -2.54751 0 0 -29.0049 PRESSURE: 800900 -11509 -130.18 40.5733 -130.18 -11335.9 555.952 54.0697 567.881 -13586 GPRESSURE: 800900 766.679 -2.41324 -82.0991 112.542 1058.55 286.123 36.8515 290.436 -1441.95 PRESSAVG: 800900 588.475 -247.981 96.8053 -247.981 738.117 218.141 113.035 223.198 -1343.68 GPRESSAVG: 800900 587.05 -245.466 96.3897 -242.323 733.192 215.697 112.359 215.433 -1345.66 ENERGY: 800900 6400.3359 12303.9227 5051.5655 248.0922 -113441.7732 1320.9455 1.5247 0.0000 35133.3812 -52982.0056 307.8168 -88115.3867 -52794.0767 309.4765 -12143.6327 127.7624 455414.7349 -5.6949 -8.4730 SMD 801000 -16.2591 -10.0677 -2.69505 0 -0 21.9039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 801000 -11789.6 -323.406 199.735 -323.406 -11820 252.913 217.801 262.424 -13946.2 GPRESSURE: 801000 408.845 -218.56 113.806 -228.212 368.32 319.141 275.326 328.871 -1738.3 PRESSAVG: 801000 561.956 -93.8947 149.831 -93.8947 669.14 222.414 164.413 233.899 -1268.83 GPRESSAVG: 801000 561.521 -104.234 150.976 -105.416 658.047 221.217 148.081 229.881 -1264.72 TIMING: 801000 CPU: 18280.7, 0.022701/step Wall: 18280.7, 0.022701/step, 32.784 hours remaining, 176.097656 MB of memory 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 6379.0168 12308.4740 5041.6835 244.0580 -113522.4011 1171.2939 2.1343 0.0000 35284.0190 -53091.7217 309.1366 -88375.7406 -52900.6276 309.5839 -12518.5815 -320.3783 455471.3767 -12.5781 -15.0506 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 -16.3101 -10.1634 -2.46751 0 0 -57.4901 PRESSURE: 801100 -11386.9 -38.0985 -324.172 -38.0985 -11146 633.382 -295.316 637.48 -13850.2 GPRESSURE: 801100 625.292 -63.9986 -210.949 15.8922 719.1 421.039 -201.973 261.538 -1509.69 PRESSAVG: 801100 598.495 -114.618 68.5548 -114.618 683.42 239.173 90.9231 247.845 -1293.59 GPRESSAVG: 801100 595.292 -113.484 66.6044 -99.8052 692.835 245.176 109.234 252.519 -1292.13 ENERGY: 801100 6342.2492 12407.8965 5030.3618 246.7670 -113385.9486 1000.6731 3.2312 0.0000 35282.0612 -53072.7087 309.1195 -88354.7699 -52884.4663 309.8079 -12127.6599 -55.0997 455171.0413 -3.8917 -1.3348 SMD 801200 -16.3058 -10.0614 -2.61289 0 0 -7.33264 PRESSURE: 801200 -11398.9 -227.265 -67.3666 -227.265 -11163 459.028 -46.9951 459.825 -13236.3 GPRESSURE: 801200 526.528 -281.456 -122.876 -215.583 812.95 47.3883 94.6734 256.312 -877.591 PRESSAVG: 801200 620.2 -151.946 8.60723 -151.946 687.948 249.521 34.3767 251.636 -1345.16 GPRESSAVG: 801200 618.39 -140.711 10.1725 -165.955 694.145 245.492 23.6991 246.158 -1344.2 ENERGY: 801200 6315.3515 12362.7441 5019.5754 241.5259 -113667.4501 1325.2157 2.0872 0.0000 35338.1602 -53062.7902 309.6110 -88400.9504 -52878.4762 309.5117 -11932.7338 153.9624 454707.4248 -12.3362 -10.5546 SMD 801300 -16.8071 -9.98815 -2.72378 0 -0 30.8416 PRESSURE: 801300 -11507.9 -86.9792 -16.4858 -86.9792 -11313.3 167.09 6.87932 162.138 -13738.5 GPRESSURE: 801300 770.281 5.86461 -36.9183 90.4298 730.42 -168.833 118.348 -111.268 -1500.89 PRESSAVG: 801300 677.912 -145.318 -80.4833 -145.318 648.611 239.648 -61.2053 237.311 -1313.16 GPRESSAVG: 801300 686.564 -154.628 -81.1833 -130.906 648.895 233.541 -59.7153 245.1 -1310.72 ENERGY: 801300 6378.8015 12417.6033 4998.5350 256.3437 -113248.0870 1029.3286 3.2242 0.0000 35069.2108 -53095.0399 307.2546 -88164.2507 -52916.8036 309.4669 -12186.5956 -0.0626 454218.0013 4.4550 8.2451 SMD 801400 -16.5976 -9.63733 -2.39098 0 0 -85.1176 PRESSURE: 801400 -11876.4 199.677 -172.589 199.677 -11346.9 234.799 -150.838 217.8 -13765.2 GPRESSURE: 801400 678.91 264.707 -37.9984 223.117 897.642 54.6624 -111.185 -2.2265 -1553.92 PRESSAVG: 801400 724.223 5.37109 -10.4534 5.37109 729.902 114.246 9.39067 104.28 -1426.13 GPRESSAVG: 801400 721.584 2.3246 1.07313 -15.4153 728.019 124.186 2.48585 105.571 -1434.02 ENERGY: 801400 6383.5136 12378.6175 5057.0088 234.6238 -113414.0608 1163.1784 3.7755 0.0000 35094.0407 -53099.3026 307.4722 -88193.3433 -52919.4238 309.1472 -12329.5094 7.5451 453467.8072 9.3321 5.1954 SMD 801500 -16.4063 -9.64523 -2.27768 0 0 -124.824 PRESSURE: 801500 -11297.6 -142.056 -230.64 -142.056 -11317.1 -1.2422 -202.184 0.560497 -12970.8 GPRESSURE: 801500 1308.85 -134.658 -25.7966 -152.733 867.925 157.368 -59.8408 73.8297 -589.2 PRESSAVG: 801500 683.502 -73.5977 -43.7627 -73.5977 678.892 243.466 -15.9862 236.392 -1296.24 GPRESSAVG: 801500 683.758 -62.4583 -57.0391 -66.0307 664.184 240.798 -8.20285 239.008 -1294.55 ENERGY: 801500 6375.1326 12369.9919 5049.8151 242.9408 -113538.6854 1296.4164 3.4456 0.0000 35076.2465 -53124.6964 307.3163 -88200.9429 -52939.8575 308.9846 -11861.8528 529.1915 452965.0624 22.0508 17.7989 SMD 801600 -16.2616 -9.89494 -2.49346 0 0 -50.2125 PRESSURE: 801600 -12014.1 -84.6042 -53.7884 -84.6042 -11459.3 143.125 -23.9275 147.433 -14048.3 GPRESSURE: 801600 232.09 59.8164 -123.046 65.5155 482.638 220.493 -116.652 23.3649 -1671.9 PRESSAVG: 801600 718.829 -99.4562 -92.0383 -99.4562 669.716 35.7073 -60.4507 39.6397 -1435.29 GPRESSAVG: 801600 711.666 -111.335 -93.5857 -95.3106 677.564 30.2463 -56.1625 41.8483 -1434.77 ENERGY: 801600 6307.1262 12287.4559 5030.1435 233.7407 -113236.8265 1049.2333 4.4011 0.0000 35154.6282 -53170.0976 308.0030 -88324.7258 -52982.8867 308.4968 -12507.2326 -319.0585 454351.2911 -15.5827 -15.1807 SMD 801700 -15.9861 -9.61485 -2.67327 0 -0 11.9044 PRESSURE: 801700 -11329.7 -79.0723 6.39926 -79.0723 -11052.6 245.281 31.6586 243.429 -13515.4 GPRESSURE: 801700 963.905 67.905 -2.60042 -101.561 1012.22 128.227 33.4126 172.235 -1063.56 PRESSAVG: 801700 721.683 -79.0875 -27.5796 -79.0875 713.493 180.225 -1.155 181.266 -1477.07 GPRESSAVG: 801700 722.237 -79.1852 -18.3554 -69.5529 710.742 184.246 -8.26866 177.002 -1477.53 ENERGY: 801700 6395.9165 12301.3013 5018.9318 246.8409 -113447.4079 1181.3423 3.4015 0.0000 35177.3544 -53122.3192 308.2021 -88299.6735 -52947.4776 308.4136 -11965.9093 304.1894 453228.6835 -13.9642 -14.8513 SMD 801800 -15.7363 -9.74818 -2.50438 0 0 -47.1145 PRESSURE: 801800 -11637.7 -269.857 29.5618 -269.857 -11485.6 -48.7388 60.0809 -42.5173 -14054.6 GPRESSURE: 801800 511.434 -169.956 -79.2552 -218.129 757.473 -49.8834 230.907 41.4271 -1568.95 PRESSAVG: 801800 689.122 -125.401 -34.0274 -125.401 708.341 120.986 -5.87862 123.727 -1410.71 GPRESSAVG: 801800 691.366 -121.37 -47.0799 -136.415 711.995 120.621 0.522636 123.518 -1407.28 ENERGY: 801800 6392.5027 12241.4331 4993.4655 237.9604 -113338.8085 1075.7382 5.3641 0.0000 35350.0328 -53042.3117 309.7150 -88392.3445 -52853.4651 308.8435 -12392.6189 -100.0152 454134.2072 -4.4159 -1.3060 SMD 801900 -16.1195 -9.41901 -2.68203 0 -0 14.2542 PRESSURE: 801900 -11496.4 -444.887 -64.2957 -444.887 -11420.1 213.224 -35.8568 217.325 -13028.2 GPRESSURE: 801900 765.72 -105.923 -294.008 -239.468 648.76 85.7764 127.655 122.235 -1071.14 PRESSAVG: 801900 535.756 -124.207 -74.669 -124.207 719.955 173.953 -46.0355 181.764 -1287.57 GPRESSAVG: 801900 540.543 -119.083 -70.1824 -130.948 728.026 162.98 -44.8915 186.592 -1295.01 ENERGY: 801900 6345.8570 12295.2933 5023.7285 232.0901 -113619.7939 1342.8458 4.4438 0.0000 35451.0206 -52924.5148 310.5998 -88375.5354 -52739.5476 310.1320 -11981.5825 114.4466 453681.6240 -10.6209 -8.8129 SMD 802000 -16.2965 -9.34377 -2.3071 0 0 -116.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 802000 -11840.6 -544.117 274.233 -544.117 -11381.7 130.855 299.809 130.986 -13149.6 GPRESSURE: 802000 306.561 -245.095 0.433486 -356.933 560.967 -43.1638 149.662 49.5918 -1300.34 PRESSAVG: 802000 594.489 -231.312 116.485 -231.312 730.675 60.0556 143.494 62.294 -1309.29 GPRESSAVG: 802000 591.17 -236.972 120.232 -224.296 728.604 62.6852 143.59 60.6586 -1305.31 TIMING: 802000 CPU: 18303.5, 0.022779/step Wall: 18303.5, 0.022779/step, 32.8904 hours remaining, 176.097656 MB of memory 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 6277.7041 12356.6905 4977.0332 245.9599 -113230.7204 1074.9798 2.4979 0.0000 35366.8672 -52928.9877 309.8625 -88295.8549 -52740.2813 309.5117 -12123.9546 -144.2719 454209.4623 5.2917 4.8223 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 -16.0005 -9.37624 -2.22 0 0 -146.947 PRESSURE: 802100 -11460.8 -88.7789 -183.025 -88.7789 -11761 60.3378 -156.765 55.2862 -13372.7 GPRESSURE: 802100 495.261 -216.612 -144.998 -46.2491 566.311 -26.7716 -114.275 -65.9947 -1222.59 PRESSAVG: 802100 685.545 -102.583 -37.9595 -102.583 685.959 12.8367 -9.45698 10.8677 -1368.36 GPRESSAVG: 802100 690.403 -108.806 -41.2967 -110.325 683.873 15.2581 -9.40452 6.08422 -1368.81 ENERGY: 802100 6296.7306 12234.3587 4971.1306 225.4760 -113178.7265 1166.7811 2.4899 0.0000 35282.9598 -52998.7998 309.1273 -88281.7596 -52813.3056 308.8413 -12198.1739 -53.6711 454720.5455 1.0463 1.8231 SMD 802200 -16.0773 -9.4814 -2.61565 0 0 -9.8492 PRESSURE: 802200 -12199.6 -140.494 95.3375 -140.494 -11908.7 365.841 113.636 349.22 -13638.6 GPRESSURE: 802200 50.4692 123.408 191.809 84.1739 486.113 203.437 20.9413 132.263 -1407.54 PRESSAVG: 802200 668.111 -169.196 53.7936 -169.196 791.908 64.9154 74.1683 56.4088 -1373.83 GPRESSAVG: 802200 662.975 -165.577 68.1984 -161.082 793.48 71.8214 65.1185 54.17 -1368.04 ENERGY: 802200 6531.4225 12231.3767 5014.4413 230.0887 -113195.1902 879.7472 2.2961 0.0000 35296.0506 -53009.7671 309.2420 -88305.8177 -52830.9931 309.4730 -12582.2821 -290.3206 454810.3959 28.7280 29.4729 SMD 802300 -16.1255 -9.99691 -2.70579 0 -0 21.1171 PRESSURE: 802300 -11241.8 -184.539 -11.4075 -184.539 -11335.9 -73.3341 4.96892 -101.413 -13042.5 GPRESSURE: 802300 1308.83 -140.69 -7.79111 -45.7601 1046.09 -31.5187 63.2142 -201.226 -757.856 PRESSAVG: 802300 633.434 -93.9192 21.7623 -93.9192 853.263 21.4644 39.5775 -0.401922 -1497.91 GPRESSAVG: 802300 637.351 -93.4381 13.7834 -89.3449 853.489 15.0034 51.8041 5.13575 -1502.8 ENERGY: 802300 6372.7689 12376.1558 4984.1595 243.8766 -113641.2211 1442.5388 2.4735 0.0000 35163.3287 -53055.9194 308.0792 -88219.2480 -52873.8585 309.7462 -11873.3991 532.3558 452937.3185 -3.7375 -3.9869 SMD 802400 -16.0428 -9.60516 -2.68304 0 -0 12.867 PRESSURE: 802400 -11505.2 -265.269 23.7042 -265.269 -11329.4 136.08 39.2875 125.106 -14008.6 GPRESSURE: 802400 794.506 -140.326 227.772 -359.738 944.649 87.6552 90.7538 97.4754 -1539.54 PRESSAVG: 802400 554.297 -160.829 60.5107 -160.829 921.21 51.7577 79.5303 32.6127 -1453.94 GPRESSAVG: 802400 555.22 -156.964 64.2871 -178.874 909.359 49.3357 75.3768 45.7383 -1453.93 ENERGY: 802400 6440.6606 12207.1501 5071.8849 250.1427 -113210.5858 982.6364 1.5149 0.0000 35171.1301 -53085.4661 308.1476 -88256.5962 -52898.9149 308.9098 -12281.0638 66.5371 453386.1140 7.1882 3.5495 SMD 802500 -16.2271 -9.60174 -2.31173 0 0 -116.471 PRESSURE: 802500 -11876.4 -22.225 -211.051 -22.225 -11427.9 153.662 -190.155 141.208 -13956.4 GPRESSURE: 802500 742.837 9.04792 -79.2143 60.4229 740.208 125.602 -68.0701 116.623 -1345.32 PRESSAVG: 802500 678.464 -212.636 69.0919 -212.636 892.001 85.5041 84.8077 74.2608 -1444.36 GPRESSAVG: 802500 683.131 -216.181 65.6585 -204.261 892.903 84.7754 87.2494 67.2385 -1442.53 ENERGY: 802500 6404.8119 12278.9307 5030.6904 255.2968 -113422.9668 1041.9532 1.9006 0.0000 35402.8158 -53006.5674 310.1775 -88409.3832 -52815.8060 309.4606 -12420.2046 45.9082 453674.0974 42.0355 44.5027 SMD 802600 -16.1559 -9.40561 -2.16401 0 0 -168.135 PRESSURE: 802600 -11832.4 -213.068 -242.468 -213.068 -11964.5 61.6344 -225.197 53.3927 -13548.4 GPRESSURE: 802600 564.392 -291.518 154.366 -183.593 123.682 -56.5349 -102.952 135.405 -1244.78 PRESSAVG: 802600 551.49 -156.048 -6.91919 -156.048 846.101 84.4022 13.8917 72.8129 -1363.9 GPRESSAVG: 802600 550.772 -143.65 -7.08647 -153.407 847.83 93.4069 13.6886 66.4094 -1371.37 ENERGY: 802600 6464.6320 12289.7340 5019.6637 260.7406 -113594.2377 1129.4349 1.6735 0.0000 35432.9429 -52995.4161 310.4414 -88428.3590 -52807.3162 310.3890 -12448.4256 -185.5682 454123.3445 11.2308 9.0787 SMD 802700 -16.144 -9.57284 -2.5408 0 0 -37.5877 PRESSURE: 802700 -11742 -120.964 -95.2996 -120.964 -11168.1 44.5734 -71.5258 37.793 -13467.4 GPRESSURE: 802700 576.493 234.053 129.536 -71.0083 793.039 -31.5417 227.999 -139.333 -1290.89 PRESSAVG: 802700 528.834 -126.372 14.8353 -126.372 822.919 135.639 37.4868 129.509 -1237.99 GPRESSAVG: 802700 523.801 -128.812 7.64798 -120.171 821.34 124.531 32.6443 130.551 -1242.06 ENERGY: 802700 6404.2754 12219.8756 5006.9246 247.9595 -113243.6987 977.7885 2.1395 0.0000 35346.3238 -53038.4117 309.6825 -88384.7354 -52850.8121 309.5719 -12125.8464 26.2135 453976.8309 37.9224 34.3592 SMD 802800 -16.0644 -9.77787 -2.79535 0 -0 50.4942 PRESSURE: 802800 -11823.2 -26.1216 -146.636 -26.1216 -11602.4 -539.243 -122.471 -549.181 -13775.7 GPRESSURE: 802800 390.921 277.146 61.5943 64.6091 469.309 -324.465 -23.2612 -334.559 -1623.64 PRESSAVG: 802800 666.95 -167.144 29.8733 -167.144 702.452 14.2143 56.1627 2.74804 -1320.97 GPRESSAVG: 802800 666.258 -180.098 33.3593 -176.838 718.099 18.8761 66.544 10.6138 -1319.92 ENERGY: 802800 6417.1647 12250.1502 4999.0693 235.8527 -113532.2036 1198.6208 2.3064 0.0000 35380.9698 -53048.0697 309.9861 -88429.0395 -52852.7457 309.4551 -12400.4173 -254.4686 454799.7473 16.1446 21.4772 SMD 802900 -15.881 -9.75086 -2.80357 0 -0 53.0014 PRESSURE: 802900 -11032.3 -179.009 -111.367 -179.009 -11765.4 174.877 -86.513 174.849 -12846.7 GPRESSURE: 802900 1273.91 9.48093 57.7198 35.7637 547.146 136.187 -123.633 89.9863 -921.335 PRESSAVG: 802900 620.838 -157.761 52.5545 -157.761 652.49 -5.52761 75.6949 -11.6191 -1323.03 GPRESSAVG: 802900 618.677 -151.957 57.7231 -157.233 653.088 -6.06059 69.1867 -12.5488 -1319.16 ENERGY: 802900 6506.9811 12241.3134 4989.5195 246.7911 -113415.8009 1250.5876 2.5482 0.0000 35201.4218 -52976.6382 308.4130 -88178.0600 -52796.7838 310.0200 -11881.4347 299.9055 454500.4863 -16.5677 -15.7964 SMD 803000 -15.8483 -10.0298 -2.81986 0 -0 58.3152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 803000 -11770.1 -95.5372 241.444 -95.5372 -11531.7 -45.7595 267.838 -46.765 -13376.1 GPRESSURE: 803000 568.462 -9.65841 104.445 -51.4696 895.592 151.594 334.616 -73.3837 -1308.17 PRESSAVG: 803000 670.252 -121.802 17.2627 -121.802 698.625 33.1377 44.0766 37.1103 -1326.28 GPRESSAVG: 803000 676.75 -124.13 10.5306 -121.172 681.935 37.5709 35.7029 30.7289 -1317.29 TIMING: 803000 CPU: 18326.5, 0.0229904/step Wall: 18326.5, 0.0229904/step, 33.1893 hours remaining, 176.097656 MB of memory 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 6483.1893 12463.9547 4970.9791 241.3060 -113655.4232 1312.3004 4.2010 0.0000 35255.3085 -52924.1842 308.8851 -88179.4927 -52738.6512 309.6665 -12225.9573 51.9611 454958.2397 14.1978 13.7991 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 -16.1184 -9.83135 -2.76129 0 -0 37.6195 PRESSURE: 803100 -11406.9 139.997 -193.389 139.997 -11747.4 -16.771 -165.554 -22.5789 -13920.6 GPRESSURE: 803100 745.941 11.6575 -161.25 128.157 798.831 55.7812 90.7764 -77.8942 -1546.95 PRESSAVG: 803100 627.642 -100.592 -15.7971 -100.592 668.891 -19.1332 11.3757 -22.5716 -1339.54 GPRESSAVG: 803100 621.04 -93.7554 -12.8538 -100.4 685.715 -18.2519 4.67507 -26.4982 -1337.29 ENERGY: 803100 6451.7956 12280.4692 5009.3409 239.4864 -113595.8448 1257.2573 4.1733 0.0000 35356.1881 -52997.1340 309.7689 -88353.3221 -52812.4878 310.5342 -12358.2852 -0.7271 454916.7591 -14.3340 -10.1789 SMD 803200 -16.6837 -9.87278 -2.82362 0 -0 58.9255 PRESSURE: 803200 -11732.7 79.381 -36.5005 79.381 -12006.2 -243.092 -12.2678 -240.751 -13563.2 GPRESSURE: 803200 483.207 -64.9436 82.5897 -91.1633 506.575 -97.7788 158.601 -153.561 -1263.51 PRESSAVG: 803200 606.595 -80.8583 -19.8967 -80.8583 747.685 -12.6004 5.84892 -11.8413 -1288.33 GPRESSAVG: 803200 608.689 -74.2309 -23.5237 -76.4957 735.14 -18.0768 14.8085 -9.30378 -1289.38 ENERGY: 803200 6426.6134 12294.1321 5042.0459 238.1377 -113492.5348 1261.9897 3.0759 0.0000 35122.4503 -53104.0897 307.7211 -88226.5400 -52919.9988 309.5219 -12434.0264 -91.2417 453989.1750 21.9824 18.1500 SMD 803300 -16.7839 -9.856 -2.80937 0 -0 53.6289 PRESSURE: 803300 -11932 -92.8014 23.5832 -92.8014 -11493.7 -28.5758 45.3201 -29.0249 -13545.8 GPRESSURE: 803300 527.764 -42.5596 40.1203 137.789 868.835 -32.9876 82.0939 -101.436 -1342.33 PRESSAVG: 803300 446.047 -109.077 82.3746 -109.077 663.813 -62.3896 104.782 -59.3335 -1193.49 GPRESSAVG: 803300 451.347 -112.278 83.8101 -108.414 667.262 -60.0194 106.817 -60.6831 -1207.45 ENERGY: 803300 6388.6779 12139.3469 5003.0117 255.0609 -113435.8975 1093.0667 1.8151 0.0000 35436.7661 -53118.1522 310.4749 -88554.9183 -52931.5601 309.4196 -12323.8538 18.0904 454509.7566 -27.8781 -29.6127 SMD 803400 -16.115 -9.871 -2.58245 0 0 -25.5503 PRESSURE: 803400 -11549.8 -167.674 61.2717 -167.674 -11897.5 -132.352 80.1325 -137.589 -13938.4 GPRESSURE: 803400 529.93 -95.454 151.188 -141.321 170.136 -69.0852 257.046 39.2053 -1754.14 PRESSAVG: 803400 699.92 -107.72 -4.05216 -107.72 611.029 -63.6302 17.3195 -66.1247 -1355.61 GPRESSAVG: 803400 700.293 -107.545 -4.49371 -104.656 604.701 -58.5836 12.5225 -63.3094 -1350.02 ENERGY: 803400 6462.6217 12212.6012 4970.3791 232.5047 -113201.8175 911.9708 1.3957 0.0000 35305.3093 -53105.0351 309.3232 -88410.3443 -52917.2685 309.2385 -12461.9151 -351.3574 453774.0164 -14.8861 -15.0086 SMD 803500 -15.6262 -10.3435 -2.91906 0 -0 91.04 PRESSURE: 803500 -11522.7 -289.089 15.8629 -289.089 -11507.8 -169.661 29.9126 -175.565 -13365 GPRESSURE: 803500 657.987 -180.648 -27.5318 -201.876 845.679 -112.436 -28.4964 -43.9311 -1270.93 PRESSAVG: 803500 583.221 -15.341 -11.2148 -15.341 668.722 -133.886 4.97618 -141.868 -1259.56 GPRESSAVG: 803500 574.648 -22.9509 -13.7427 -26.2634 676.81 -138.629 9.37361 -142.186 -1254.24 ENERGY: 803500 6433.9229 12172.7986 5003.1463 233.6252 -113451.8350 1217.6095 1.2297 0.0000 35309.6396 -53079.8632 309.3611 -88389.5028 -52894.2896 308.8174 -12131.8347 77.5791 453677.3074 -2.5391 -0.9264 SMD 803600 -15.6133 -10.3877 -3.39561 0 -0 256.244 PRESSURE: 803600 -11812.1 -103.219 109.913 -103.219 -11915.6 -363.333 124.918 -372.82 -13224.1 GPRESSURE: 803600 595.793 -9.10077 105.363 27.2578 606.256 -348.58 -155.448 -123.896 -986.717 PRESSAVG: 803600 548.55 -24.1837 32.8013 -24.1837 722.637 -201.662 48.6306 -210.104 -1359.58 GPRESSAVG: 803600 549.533 -21.1484 35.3608 -15.092 724.942 -198.464 36.7939 -214.035 -1359.81 ENERGY: 803600 6484.2734 12286.4478 5048.1936 234.8061 -113600.0690 1138.4351 1.3991 0.0000 35365.3444 -53041.1695 309.8492 -88406.5139 -52859.2373 309.0149 -12317.2522 71.7774 453068.3922 -29.4654 -28.4442 SMD 803700 -15.9172 -9.95866 -3.28568 0 -0 217.706 PRESSURE: 803700 -11741.2 193.687 147.941 193.687 -11724 -112.881 161.565 -118.907 -13279.1 GPRESSURE: 803700 421.716 118.194 -103.271 80.683 675.474 -216.997 -51.5238 -121.731 -1146.88 PRESSAVG: 803700 610.825 16.2413 50.96 16.2413 736.21 -142.401 64.1927 -149.28 -1179.48 GPRESSAVG: 803700 611.446 16.0492 52.0031 20.6812 734.227 -145.533 79.1889 -139.154 -1181.59 ENERGY: 803700 6406.9881 12147.2492 4982.9557 253.6004 -113049.8882 930.4631 1.2003 0.0000 35278.5989 -53048.8327 309.0891 -88327.4315 -52861.1174 310.0840 -12248.0775 -16.5649 453730.1916 55.8502 54.6937 SMD 803800 -16.4417 -9.47014 -2.30405 0 0 -123.654 PRESSURE: 803800 -11869 267.242 131.558 267.242 -11483.2 224.956 152.278 225.805 -13655.8 GPRESSURE: 803800 268.025 140.177 -25.7158 28.4489 727.945 63.6217 -123.325 154.13 -1524.68 PRESSAVG: 803800 573.296 25.8188 49.9455 25.8188 739.523 -115.786 68.1258 -117.468 -1182.24 GPRESSAVG: 803800 567.45 23.9117 56.7317 12.6265 740.484 -117.689 59.2409 -118.628 -1184.19 ENERGY: 803800 6455.7708 12203.9331 5002.3819 239.4741 -113283.5756 1058.0145 2.1761 0.0000 35299.9050 -53021.9201 309.2758 -88321.8251 -52837.0841 309.9359 -12336.0213 -176.2376 453304.8275 43.5249 41.2465 SMD 803900 -15.926 -9.45028 -2.42511 0 0 -81.947 PRESSURE: 803900 -11537.5 -101.207 -31.8709 -101.207 -11489.3 -301.407 -12.091 -309.864 -13628.7 GPRESSURE: 803900 693.624 -324.817 -4.43353 -93.5187 758.664 -282.927 12.7744 -93.4762 -1270.01 PRESSAVG: 803900 550.585 41.43 33.243 41.43 920.29 -42.5175 52.3481 -46.1128 -1380.75 GPRESSAVG: 803900 561.198 40.6501 17.7602 41.9298 914.412 -31.9565 64.5938 -50.6567 -1379.55 ENERGY: 803900 6481.6189 12286.0822 5019.2562 257.6067 -113201.3451 1039.0511 3.0715 0.0000 35214.7860 -52899.8725 308.5301 -88114.6585 -52711.5210 310.3999 -12218.4706 60.7585 454372.0981 30.0412 32.0194 SMD 804000 -15.8557 -9.41396 -3.23701 0 -0 199.755 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 804000 -11929.2 -355.221 289.397 -355.221 -11892.4 -61.6505 302.773 -86.7967 -13502 GPRESSURE: 804000 145.251 -411.861 90.8525 -225.82 277.681 107.909 21.051 -8.1032 -1418.93 PRESSAVG: 804000 585.296 19.1539 36.9816 19.1539 704.101 42.8143 54.5584 24.8293 -1290.53 GPRESSAVG: 804000 583.781 16.245 36.0329 22.7302 701.335 37.0666 47.2667 22.8508 -1285.68 TIMING: 804000 CPU: 18349.2, 0.0227092/step Wall: 18349.2, 0.0227092/step, 32.7769 hours remaining, 176.097656 MB of memory 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 6404.1340 12171.5378 5065.4199 259.6734 -113122.4817 1102.4421 4.1616 0.0000 35230.2035 -52884.9092 308.6651 -88115.1128 -52695.1954 309.9395 -12441.2071 -332.0006 453889.1191 -0.3771 -0.1885 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 -15.7694 -9.33161 -3.3544 0 -0 240.189 PRESSURE: 804100 -10883.1 349.415 256.968 349.415 -11512.1 364.772 268.952 342.072 -13109.9 GPRESSURE: 804100 1031.92 228.877 89.1814 60.3438 811.026 343.447 22.5751 269.67 -836.161 PRESSAVG: 804100 539.345 -99.0543 195.229 -99.0543 822.373 57.6293 206.42 34.343 -1406.83 GPRESSAVG: 804100 536.66 -82.6836 199.164 -92.9846 826.834 55.0532 198.794 47.1152 -1411.84 ENERGY: 804100 6371.6745 12289.7761 4968.1112 245.9722 -113295.9244 1078.2019 3.9911 0.0000 35452.5571 -52885.6404 310.6133 -88338.1975 -52692.6326 309.6325 -11835.0358 335.5950 454353.5511 -15.0365 -16.1150 SMD 804200 -15.7729 -9.90274 -2.81983 0 -0 54.1335 PRESSURE: 804200 -12167.1 197.314 -42.8045 197.314 -11732 83.2786 -23.7203 66.386 -13551.8 GPRESSURE: 804200 166.199 219.905 -21.2955 188.363 709.587 62.2161 255.465 287.484 -1325.18 PRESSAVG: 804200 470.433 156.209 -35.9809 156.209 686.639 55.439 -18.812 36.31 -1189.05 GPRESSAVG: 804200 475.265 145.193 -22.0656 149.725 689.001 58.9568 -11.7083 19.7008 -1190.14 ENERGY: 804200 6481.1867 12359.8241 5024.4504 246.2735 -113388.3415 1010.0681 5.3166 0.0000 35239.7493 -53021.4729 308.7488 -88261.2222 -52836.0098 310.1777 -12483.6277 -149.7970 454836.3781 -10.6594 -8.6249 LDB: ============= START OF LOAD BALANCING ============== 18362.4 LDB: ============== END OF LOAD BALANCING =============== 18362.4 SMD 804300 -15.8429 -9.65706 -2.63945 0 0 -8.87653 PRESSURE: 804300 -11869.2 -165.566 -59.8688 -165.566 -11961 454.503 -36.8858 426.249 -13587.4 GPRESSURE: 804300 412.331 78.1257 -13.6649 -117.618 319.994 381.884 64.2146 314.835 -1371 PRESSAVG: 804300 631.912 20.4496 -35.7615 20.4496 631.397 53.4835 -11.2697 33.7266 -1259.05 GPRESSAVG: 804300 638.242 20.7006 -42.8676 24.3066 630.861 46.5908 -5.39083 39.3586 -1259.6 ENERGY: 804300 6468.9005 12235.6210 5003.1824 251.5544 -113356.3202 1172.2779 5.1986 0.0000 35211.9396 -53007.6457 308.5051 -88219.5854 -52825.0842 309.8025 -12472.5258 -212.8916 455852.5775 1.4206 3.1664 LDB: ============= START OF LOAD BALANCING ============== 18364.7 LDB: TIME 18364.7 LOAD: AVG 1.56251 MAX 1.60623 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28349 LDB: TIME 18364.7 LOAD: AVG 1.56251 MAX 1.60623 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28349 LDB: ============== END OF LOAD BALANCING =============== 18364.7 SMD 804400 -15.5934 -9.39002 -2.91665 0 -0 87.0743 PRESSURE: 804400 -11726.3 -396.817 17.6649 -396.817 -11622.2 129.443 44.4907 102.023 -13372 GPRESSURE: 804400 836.184 -181.911 -156.179 -105.021 572.628 52.5054 -328.948 0.704023 -1140.43 PRESSAVG: 804400 698.974 -44.9375 -15.1431 -44.9375 588.867 156.902 10.1272 126.548 -1169.13 GPRESSAVG: 804400 697.18 -42.316 -22.7535 -36.129 588.216 156.148 1.10618 128.802 -1170.86 ENERGY: 804400 6473.3576 12277.7297 5026.6528 239.7403 -113620.2237 1320.6673 5.0622 0.0000 35165.5167 -53111.4970 308.0984 -88277.0137 -52925.7960 309.3493 -12240.1956 89.4614 454899.7995 39.5717 38.1776 SMD 804500 -15.3751 -9.80244 -3.06174 0 -0 137.13 PRESSURE: 804500 -11626.3 -184.594 -202.23 -184.594 -12115.6 449.691 -182.299 437.273 -13627.4 GPRESSURE: 804500 694.304 -162.002 -341.192 -72.6524 391.399 185.451 -177.271 279.895 -1433.2 PRESSAVG: 804500 765.086 -33.629 -48.5751 -33.629 555.528 121.946 -27.2573 101.165 -1324.65 GPRESSAVG: 804500 759.322 -29.8684 -43.7376 -57.5266 556.263 123.915 -25.7939 105 -1322.12 ENERGY: 804500 6468.9073 12256.4291 4963.8999 263.7002 -113219.6284 977.5265 3.3064 0.0000 35207.8735 -53077.9855 308.4695 -88285.8590 -52893.0602 308.9376 -12456.4178 -115.8339 454986.4260 -1.3469 -2.1774 SMD 804600 -15.968 -9.65321 -3.09352 0 -0 147.825 PRESSURE: 804600 -11199.1 -26.9338 -195.252 -26.9338 -11650 -62.6217 -175.083 -82.4983 -12669.8 GPRESSURE: 804600 712.933 -50.6352 -127.492 -115.879 945.659 -149.304 -168.187 -54.9857 -738.541 PRESSAVG: 804600 688.112 -104.367 -26.0314 -104.367 586.34 57.868 -7.2854 43.4013 -1156.75 GPRESSAVG: 804600 679.753 -107.226 -20.2526 -91.8171 579.756 63.2426 -0.211667 40.2314 -1153.9 ENERGY: 804600 6453.3262 12324.9210 5000.1736 231.9124 -113486.2715 1253.8573 3.1288 0.0000 35179.9010 -53039.0512 308.2244 -88218.9522 -52858.5174 309.8720 -11839.6154 306.6837 454634.5756 39.2348 35.2011 SMD 804700 -16.1039 -9.46546 -2.30634 0 0 -125.985 PRESSURE: 804700 -11328.1 147.726 396.859 147.726 -12535.1 124.491 421.556 118.998 -13066 GPRESSURE: 804700 479.305 57.1266 337.017 -28.177 145.57 133.545 206.631 -15.9968 -1362.92 PRESSAVG: 804700 600.27 16.7301 71.524 16.7301 568.527 -33.2721 93.888 -45.3562 -1170.26 GPRESSAVG: 804700 606.46 11.429 61.8414 9.88704 571.018 -34.8415 93.3358 -45.7526 -1175.82 ENERGY: 804700 6491.9284 12213.2844 5017.2291 249.6753 -113383.5912 1158.3006 2.2765 0.0000 35277.9406 -52972.9563 309.0834 -88250.8969 -52785.5344 310.2665 -12309.7174 -246.0165 454509.4989 -0.4895 0.5533 SMD 804800 -16.6394 -9.44384 -1.95731 0 0 -247.585 PRESSURE: 804800 -11656.8 -117.68 448.337 -117.68 -12393.4 -187.761 481.321 -191.086 -13056 GPRESSURE: 804800 481.086 -52.783 406.278 -198.694 269.164 -167.574 231.221 31.0474 -909.017 PRESSAVG: 804800 577.213 -56.3134 39.9066 -56.3134 610.756 98.3856 71.9611 91.501 -1189.13 GPRESSAVG: 804800 580.573 -58.4314 34.795 -42.8853 607.082 102.838 58.7011 87.5381 -1186.01 ENERGY: 804800 6400.9006 12254.4544 4991.6679 259.7535 -113288.5046 1189.4631 3.1609 0.0000 35186.8917 -53002.2124 308.2857 -88189.1041 -52810.2150 309.5300 -12368.7653 -52.9224 454758.8210 -0.3862 0.5490 SMD 804900 -16.0469 -9.36832 -2.58842 0 0 -28.6887 PRESSURE: 804900 -11089.9 -347.351 76.0375 -347.351 -12277.4 222.914 98.7953 221.039 -14403 GPRESSURE: 804900 665.374 -270.509 -6.04063 -260.744 253.429 176.166 93.3345 169.61 -2075.59 PRESSAVG: 804900 709.162 -53.0569 55.4112 -53.0569 602.793 110.753 83.2859 106.251 -1311.86 GPRESSAVG: 804900 704.675 -52.7603 63.7303 -53.5122 602.933 107.41 87.7288 112.71 -1307.77 ENERGY: 804900 6416.5496 12272.7998 5020.0086 243.0578 -113239.6463 895.4455 2.2073 0.0000 35445.1532 -52944.4245 310.5484 -88389.5777 -52755.5134 309.6475 -12590.0980 -385.5956 456375.3876 0.0310 -0.0544 SMD 805000 -14.9445 -10.1644 -3.16223 0 -0 170.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 805000 -11297.8 -373.413 280.688 -373.413 -11565.1 60.0442 299.143 45.9505 -12812 GPRESSURE: 805000 804.366 -340.164 18.5542 -156.055 886.223 64.5035 285.052 122.337 -911.498 PRESSAVG: 805000 691.602 -60.8335 -18.9224 -60.8335 579.06 54.5101 2.42665 47.8916 -1290.69 GPRESSAVG: 805000 695.27 -62.6152 -23.6747 -59.193 577.855 56.7025 14.0753 41.5679 -1294.08 TIMING: 805000 CPU: 18372, 0.0227648/step Wall: 18372, 0.0227648/step, 32.8508 hours remaining, 176.097656 MB of memory 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 6407.9821 12299.7245 5038.4226 239.5760 -113429.7615 1181.9792 3.0835 0.0000 35383.9635 -52875.0300 310.0123 -88258.9935 -52689.7107 309.8208 -11891.6531 259.6972 455373.8986 -6.6755 -6.9861 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 -14.3816 -10.1524 -3.7616 0 -0 378.175 PRESSURE: 805100 -11585.5 -290.929 -222.336 -290.929 -11974.1 -260.224 -211.326 -260.295 -13541.8 GPRESSURE: 805100 598.862 -191.686 -28.8896 96.7832 451.653 -397.76 -258.556 -168.243 -1596.99 PRESSAVG: 805100 662.455 -17.6391 70.8108 -17.6391 601 -54.1061 86.9523 -59.8209 -1278.09 GPRESSAVG: 805100 659.769 -11.9904 83.5966 -18.1484 604.215 -46.547 91.6466 -56.392 -1278.47 ENERGY: 805100 6403.0715 12382.8213 5033.4819 246.6336 -113551.7774 1215.4047 3.3472 0.0000 35383.5260 -52883.4912 310.0084 -88267.0173 -52698.7770 309.7048 -12367.1389 -182.1572 456151.4645 -4.8780 -4.8275 SMD 805200 -14.2768 -10.0633 -3.34088 0 -0 231.67 PRESSURE: 805200 -11339.8 -92.2977 -65.6474 -92.2977 -11576.7 -121.997 -51.8031 -119.482 -13039.9 GPRESSURE: 805200 561.27 -83.7288 -25.7545 14.6651 951.531 -46.9554 -69.425 -164.439 -1030.21 PRESSAVG: 805200 703.238 -56.0263 90.2853 -56.0263 579.94 80.9897 100.842 82.3 -1274.18 GPRESSAVG: 805200 707.583 -50.716 89.7579 -52.8306 589.13 73.0091 92.6999 77.3714 -1278.46 ENERGY: 805200 6412.8662 12197.3026 5043.2652 254.5840 -113478.4295 1249.5357 2.0985 0.0000 35368.1385 -52950.6388 309.8736 -88318.7774 -52761.2735 309.7243 -11985.4606 160.8622 455836.4301 2.9983 6.0835 SMD 805300 -15.0054 -10.2144 -3.00666 0 -0 115.218 PRESSURE: 805300 -10915.2 -60.709 30.6342 -60.709 -11816.4 -191.565 38.2505 -198.508 -13370.2 GPRESSURE: 805300 1025.94 -89.8285 28.2668 -57.5721 574.923 65.0525 94.0341 -34.8834 -1164.37 PRESSAVG: 805300 720.88 -43.8271 32.0398 -43.8271 724.303 25.7732 45.6684 23.0625 -1324.85 GPRESSAVG: 805300 719.336 -48.3115 25.9767 -51.0553 714.64 20.4298 48.0517 18.0799 -1321.77 ENERGY: 805300 6388.6077 12314.8864 4969.2154 236.3868 -113579.8853 1265.4123 1.6370 0.0000 35461.8501 -52941.8897 310.6947 -88403.7398 -52755.1187 310.6216 -12033.9068 145.4980 454945.7610 40.1118 37.4012 SMD 805400 -16.2196 -9.33225 -2.95989 0 -0 98.6229 PRESSURE: 805400 -11295.2 -281.148 -323.337 -281.148 -11740.1 -74.8034 -315.196 -74.7352 -13615.8 GPRESSURE: 805400 721.553 -316.612 -134.461 -398.019 528.577 36.2027 -83.8853 6.82488 -1434.53 PRESSAVG: 805400 750.307 -48.1253 -62.254 -48.1253 458.145 21.1869 -57.1265 19.2323 -1330 GPRESSAVG: 805400 746.183 -53.725 -72.7899 -50.1148 463.729 23.9753 -66.6141 27.3468 -1321.9 ENERGY: 805400 6424.7074 12291.6014 5066.6535 261.8857 -113242.7404 1170.5043 1.5974 0.0000 35140.0996 -52885.6912 307.8757 -88025.7908 -52704.1213 309.9982 -12217.0565 -61.4669 455190.4129 -40.5154 -37.3286 SMD 805500 -16.4217 -9.33059 -2.58063 0 0 -33.4771 PRESSURE: 805500 -11765.5 -118.567 -319.534 -118.567 -11639.3 324.626 -313.141 331.78 -13239.4 GPRESSURE: 805500 582.545 -197.49 -61.9554 -171.808 951.238 176.935 -148.169 174.885 -974.747 PRESSAVG: 805500 601.762 -37.6445 -41.3808 -37.6445 652.921 55.2924 -32.4002 57.6866 -1282.31 GPRESSAVG: 805500 603.413 -43.1972 -35.9433 -37.7791 659.659 63.8421 -25.2308 59.9546 -1286.65 ENERGY: 805500 6443.2714 12137.3702 5063.5161 254.4393 -113462.9237 1223.5767 1.0793 0.0000 35460.5048 -52879.1659 310.6829 -88339.6707 -52685.7768 310.0028 -12214.7091 186.3453 454969.1875 -9.2088 -7.8608 SMD 805600 -16.3654 -9.45929 -2.46646 0 0 -73.4886 PRESSURE: 805600 -11865.6 -198.158 -362.755 -198.158 -12137.5 -371.142 -354.75 -372.587 -14330.5 GPRESSURE: 805600 292.78 -149.866 -214.529 34.3324 265.286 -245.44 -234.437 -474.595 -1943.46 PRESSAVG: 805600 558.397 -55.5814 -105.252 -55.5814 640.504 25.4362 -98.388 30.0028 -1248.6 GPRESSAVG: 805600 558.849 -35.5344 -100.318 -59.2645 626.781 22.4889 -102.816 28.1546 -1257.38 ENERGY: 805600 6385.5748 12345.3409 5091.2756 251.9532 -113143.4965 994.4940 0.3964 0.0000 35133.4005 -52941.0611 307.8170 -88074.4616 -52749.8033 309.6165 -12777.8965 -461.7973 456267.8535 -16.5674 -23.9172 SMD 805700 -16.239 -9.86272 -2.94437 0 -0 92.1891 PRESSURE: 805700 -11881.8 -16.1741 97.9863 -16.1741 -12140.1 -166.975 107.649 -178.917 -13494.8 GPRESSURE: 805700 422.219 -281.801 78.9217 -49.6628 229.333 -27.1868 70.0155 -212.972 -1348.28 PRESSAVG: 805700 657.932 -42.0789 -10.7297 -42.0789 579.425 -93.3844 -0.902774 -100.378 -1229.1 GPRESSAVG: 805700 654.64 -57.5533 -10.0229 -39.1407 584.614 -91.7718 6.77483 -108.309 -1223.71 ENERGY: 805700 6418.0648 12290.9001 5036.3862 229.4629 -112995.6021 1016.9399 1.4105 0.0000 35076.7668 -52925.6708 307.3208 -88002.4376 -52747.7114 308.9626 -12505.5468 -232.2433 456284.6363 2.7534 5.1810 SMD 805800 -15.9281 -9.84457 -2.56645 0 0 -39.4481 PRESSURE: 805800 -11353.1 209.912 -98.5587 209.912 -11633.6 -174.09 -81.129 -175.93 -12958.1 GPRESSURE: 805800 731.153 385.892 -112.366 250.251 681.056 46.2199 -85.3731 -138.398 -1272.23 PRESSAVG: 805800 502.703 -69.9025 107.428 -69.9025 558.039 -43.2302 119.34 -54.2501 -1074.45 GPRESSAVG: 805800 502.338 -72.257 106.956 -70.3191 561.622 -44.5496 111.553 -48.8171 -1077.24 ENERGY: 805800 6304.4367 12372.8830 5062.3452 247.8920 -113249.8957 1140.0550 1.1825 0.0000 35268.2893 -52852.8119 308.9988 -88121.1012 -52664.4755 309.0342 -11981.6245 46.6596 456063.3787 -4.5685 -4.4275 SMD 805900 -15.9691 -9.49576 -2.37233 0 0 -107.229 PRESSURE: 805900 -11712.3 59.8091 211.179 59.8091 -11805.9 -492.07 231.672 -490.733 -13005.3 GPRESSURE: 805900 538.738 52.7654 76.1178 -0.347646 559.85 -210.199 194.554 -168.582 -1257.18 PRESSAVG: 805900 557.024 19.8346 2.13984 19.8346 678.212 -69.9051 20.9996 -69.809 -1284.94 GPRESSAVG: 805900 562.991 32.15 -4.36889 19.9527 670.326 -78.535 33.955 -68.1565 -1287.89 ENERGY: 805900 6275.2575 12259.2156 5018.7145 251.1252 -113330.3794 1254.3283 1.6964 0.0000 35336.9756 -52933.0663 309.6006 -88270.0419 -52735.8712 309.7632 -12174.5188 -52.8644 455889.4633 -16.5682 -18.1895 SMD 806000 -15.9879 -9.63839 -2.52383 0 0 -54.9476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 806000 -11343.7 94.436 349.578 94.436 -11420.8 -514.706 362.697 -516.574 -13229.1 GPRESSURE: 806000 557.967 41.1295 162.474 12.7205 997.161 -53.2067 82.0503 -111.114 -1221.99 PRESSAVG: 806000 660.429 35.433 85.5804 35.433 657.065 -16.0756 101.831 -17.2091 -1273.51 GPRESSAVG: 806000 655.303 30.6198 94.0592 36.4017 660.478 -6.13149 94.791 -17.6326 -1267.93 TIMING: 806000 CPU: 18394.7, 0.0227938/step Wall: 18394.7, 0.0227938/step, 32.8864 hours remaining, 176.097656 MB of memory 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 6387.3206 12230.1022 5044.8907 236.8256 -113151.8943 1051.6861 0.7181 0.0000 35242.1167 -52958.2343 308.7695 -88200.3509 -52780.5495 309.4850 -11997.8463 111.0453 455638.8562 14.6615 15.9494 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 -16.0721 -9.97634 -2.79572 0 -0 39.1585 PRESSURE: 806100 -12167.2 15.7967 391.575 15.7967 -11737.7 -270.129 397.139 -270.365 -13153.4 GPRESSURE: 806100 6.62653 97.4799 171.835 -70.9586 309.119 -131.442 169.02 -178.09 -1277.25 PRESSAVG: 806100 513.137 -67.9791 84.884 -67.9791 677.334 -0.98836 93.8853 -4.07957 -1248.16 GPRESSAVG: 806100 514.426 -59.8098 78.877 -73.6856 673.402 -13.7524 100.353 -7.56384 -1245.62 ENERGY: 806100 6400.9255 12350.7715 5093.8859 250.6835 -113207.9270 942.7895 0.7593 0.0000 35282.7225 -52885.3893 309.1253 -88168.1118 -52705.9439 309.8342 -12352.7750 -320.5009 455162.7127 -19.2281 -19.2624 SMD 806200 -16.2357 -9.97122 -2.90519 0 -0 76.8397 PRESSURE: 806200 -11377.9 195.388 102.612 195.388 -11308 -109.832 108.976 -103.837 -13034.8 GPRESSURE: 806200 731.953 111.389 215.067 60.4608 1109.27 -177.126 179.567 20.0274 -747.794 PRESSAVG: 806200 514.659 -25.3226 83.2767 -25.3226 657.582 5.03981 88.6615 10.7406 -1260.85 GPRESSAVG: 806200 518.998 -33.9259 80.7526 -29.7353 663.451 12.395 90.6724 13.4111 -1263.63 ENERGY: 806200 6365.5986 12319.4761 5053.8753 258.1460 -113477.2417 1230.1793 0.8824 0.0000 35324.7326 -52924.3514 309.4933 -88249.0840 -52737.3867 309.6631 -11906.9042 364.4769 454165.7628 -29.5356 -27.0609 SMD 806300 -16.2095 -9.64906 -2.6208 0 0 -22.3041 PRESSURE: 806300 -11349.3 313.046 228.102 313.046 -11839.4 242.587 231.486 249.623 -13224 GPRESSURE: 806300 646.553 236.313 167.918 79.1093 747.374 138.026 176.067 307.239 -1111.33 PRESSAVG: 806300 558.453 -28.5726 -43.8798 -28.5726 534.642 -47.069 -38.7363 -38.9733 -1077.11 GPRESSAVG: 806300 563.179 -27.1873 -29.6693 -25.745 541.553 -46.0563 -51.0629 -42.6432 -1076.14 ENERGY: 806300 6378.0242 12299.3819 5051.2651 244.7743 -113629.1919 1410.8231 0.8016 0.0000 35223.1071 -53021.0145 308.6030 -88244.1215 -52837.6689 309.9857 -12137.5402 94.1988 454584.6953 5.3275 9.5294 SMD 806400 -16.0918 -9.13888 -2.22175 0 0 -161.277 PRESSURE: 806400 -11805.8 -20.0912 258.9 -20.0912 -11362.1 178.28 269.553 180.291 -13721.8 GPRESSURE: 806400 657.083 -1.36521 43.6195 -130.217 690.64 48.58 284.937 277.929 -1645.35 PRESSAVG: 806400 580.995 -83.9667 56.7179 -83.9667 592.024 -56.0814 64.8086 -48.3987 -1180.79 GPRESSAVG: 806400 583.207 -89.1402 37.4477 -68.9032 585.907 -50.1618 78.1496 -42.5589 -1183.82 ENERGY: 806400 6389.4525 12234.5403 5023.6548 263.3151 -113122.6467 969.1590 1.5309 0.0000 35256.0536 -52984.9404 308.8916 -88240.9941 -52803.2577 309.4442 -12296.5878 -99.2082 454827.0261 -2.5897 -4.9018 SMD 806500 -16.1331 -9.02125 -2.70567 0 -0 6.48598 PRESSURE: 806500 -11822.9 137.033 229.752 137.033 -11816.9 110.103 236.292 107.841 -12759.2 GPRESSURE: 806500 938.576 72.1141 179.673 38.3848 659.735 155.438 161.103 91.3003 -845.65 PRESSAVG: 806500 506.235 -125.355 36.5533 -125.355 655.419 87.9351 45.3528 90.846 -1187.41 GPRESSAVG: 806500 506.686 -122.433 46.3441 -118.688 648.293 79.4056 47.3835 89.3809 -1188.85 ENERGY: 806500 6372.5990 12177.1983 5001.8515 247.3060 -113268.5504 1186.9388 1.8136 0.0000 35288.4426 -52992.4006 309.1754 -88280.8432 -52811.7918 309.7772 -12132.9861 250.8868 453553.5316 -8.5855 -11.2911 SMD 806600 -16.0243 -9.74857 -3.03789 0 -0 121.549 PRESSURE: 806600 -12040.6 -145.492 -78.9534 -145.492 -11417.9 41.1926 -73.4192 41.0764 -13300.9 GPRESSURE: 806600 499.469 50.0093 197.618 110.214 730.435 39.9826 -44.961 43.8131 -1397.72 PRESSAVG: 806600 516.143 -132.694 54.4202 -132.694 647.79 44.207 58.043 38.9061 -1188.93 GPRESSAVG: 806600 498.532 -120.561 58.9227 -143.574 660.554 38.5571 41.9327 40.8613 -1190.05 ENERGY: 806600 6354.7611 12282.7846 4989.8171 264.5180 -113223.0036 983.4869 2.2622 0.0000 35390.7442 -52954.6295 310.0717 -88345.3737 -52770.1175 309.9161 -12253.1400 -55.9378 454117.2793 -8.3319 -10.3232 SMD 806700 -15.9361 -9.30429 -2.98183 0 -0 101.727 PRESSURE: 806700 -11844.3 -314.494 -120.452 -314.494 -11583.8 135.41 -101.705 134.268 -13046.9 GPRESSURE: 806700 422.49 -218.009 -41.6517 -205.995 759.598 141.72 -58.2471 217.061 -1118.41 PRESSAVG: 806700 582.79 -85.1041 -2.54272 -85.1041 799.18 98.9804 9.16777 99.1636 -1285.75 GPRESSAVG: 806700 582.475 -95.6284 -18.7747 -75.5568 795.013 100.361 18.4921 108.425 -1280.52 ENERGY: 806700 6350.4327 12298.0143 5015.7873 253.8067 -113374.6111 1128.4819 2.8870 0.0000 35270.9468 -53054.2545 309.0221 -88325.2013 -52866.1335 310.0296 -12158.3288 21.2255 453934.6708 32.0726 32.3218 SMD 806800 -16.2081 -9.60069 -2.58706 0 0 -35.7615 PRESSURE: 806800 -11456.5 -73.5175 -20.2747 -73.5175 -11648.4 59.9868 -2.44203 48.2067 -12807.2 GPRESSURE: 806800 632.676 -177.17 170.333 -50.5525 806.589 52.6667 21.9248 -61.4772 -1051.73 PRESSAVG: 806800 583.443 16.0363 -60.9126 16.0363 707.275 51.2067 -44.0545 43.8137 -1250.6 GPRESSAVG: 806800 589.465 21.6741 -47.6318 5.9763 696.956 52.0724 -51.7657 33.4584 -1244.44 ENERGY: 806800 6346.4344 12147.4776 4993.9329 238.1842 -113256.2948 1121.5337 2.6586 0.0000 35353.6576 -53052.4159 309.7468 -88406.0735 -52870.8107 309.7713 -11970.6780 129.1791 454103.1436 13.3716 13.9931 SMD 806900 -15.8759 -10.1056 -2.87497 0 -0 63.912 PRESSURE: 806900 -11689.7 136.395 -374.882 136.395 -11410.3 107.645 -359.705 103.642 -13209.8 GPRESSURE: 806900 338.266 129.694 -144.742 165.578 815.552 178.632 -22.2635 -3.95393 -1339.91 PRESSAVG: 806900 587.617 34.2131 1.28657 34.2131 692.099 112.076 18.4793 108.527 -1197.56 GPRESSAVG: 806900 581.173 38.9201 1.53991 35.7573 699.45 109.154 23.8074 103.835 -1206.76 ENERGY: 806900 6413.3738 12341.6974 5013.3138 252.7181 -113241.0330 884.9226 1.4680 0.0000 35343.8470 -52989.6922 309.6608 -88333.5392 -52800.4495 309.2770 -12103.2610 -62.0307 454171.9466 27.3848 24.6196 SMD 807000 -15.8344 -9.94426 -3.07835 0 -0 134.215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 807000 -11790 -97.4977 -58.1231 -97.4977 -11777.6 -313.094 -49.109 -313.658 -13145.4 GPRESSURE: 807000 571.083 -142.925 2.89634 -51.4152 719.687 -348.096 20.8177 -422.326 -926.796 PRESSAVG: 807000 521.826 48.5696 11.5215 48.5696 591.303 128.183 22.6759 123.738 -1177.94 GPRESSAVG: 807000 528.882 38.9013 10.8186 51.3345 596.273 128.393 26.1121 116.439 -1172.2 TIMING: 807000 CPU: 18417.5, 0.022769/step Wall: 18417.5, 0.022769/step, 32.8443 hours remaining, 176.097656 MB of memory 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 6425.4067 12125.4194 4994.7127 250.4831 -113032.6519 953.4795 1.5556 0.0000 35407.8816 -52873.7133 310.2218 -88281.5949 -52685.3383 309.5785 -12237.6576 121.3247 454228.8020 -21.6035 -15.6815 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 -15.9663 -10.3096 -2.72627 0 -0 11.5587 PRESSURE: 807100 -11716.3 -220.761 71.163 -220.761 -11191 22.3746 87.3009 20.7623 -13684.3 GPRESSURE: 807100 549.135 -182.089 8.35318 -120.034 679.712 180.226 -156.326 -7.14164 -1730.02 PRESSAVG: 807100 644.14 -86.584 126.943 -86.584 621.447 107.044 138.232 106.912 -1299.75 GPRESSAVG: 807100 649.235 -90.3577 124.859 -77.0826 611.758 110.17 138.872 117.672 -1289.04 ENERGY: 807100 6419.0199 12267.4505 4974.0750 231.1092 -113022.8168 940.8525 1.5090 0.0000 35312.1476 -52876.6530 309.3831 -88188.8006 -52690.0295 310.0787 -12197.2041 -167.0587 453883.2674 -11.3894 -9.3489 SMD 807200 -16.179 -10.1201 -2.73789 0 -0 15.2466 PRESSURE: 807200 -10879.3 -292.812 413.718 -292.812 -11211.9 211.994 422.715 208.687 -13452.1 GPRESSURE: 807200 1313.79 -144.532 353.855 -189.404 802.93 373.375 297.815 142.092 -1516.36 PRESSAVG: 807200 594.135 -69.1685 160.75 -69.1685 703.792 167.675 173.791 164.561 -1294.17 GPRESSAVG: 807200 593.223 -73.3195 161.276 -69.6435 702.98 167.446 165.723 155.883 -1302.46 ENERGY: 807200 6436.8011 12290.2369 4978.0578 254.0722 -113295.9054 1054.1392 1.7113 0.0000 35295.5362 -52985.3507 309.2375 -88280.8869 -52798.9792 309.4072 -11847.7858 200.1205 452510.8730 1.2512 -2.0860 SMD 807300 -15.9345 -10.2981 -3.11185 0 -0 144.812 PRESSURE: 807300 -11664.9 -225.188 13.3945 -225.188 -12352.1 -3.5929 25.4318 -9.10872 -13785.6 GPRESSURE: 807300 553.393 -292.791 217.209 -240.79 36.147 -47.952 78.1794 -179.207 -1855.7 PRESSAVG: 807300 750.073 -114.2 125.438 -114.2 611.002 119.843 136.098 114.655 -1341.85 GPRESSAVG: 807300 747.048 -102.822 131.454 -118.125 626.38 110.831 123.782 113.358 -1347.43 ENERGY: 807300 6537.9711 12224.3068 4950.9311 246.6278 -113068.4531 830.4389 1.8991 0.0000 35358.7935 -52917.4848 309.7918 -88276.2784 -52725.1026 310.2311 -12600.8571 -422.0516 452557.6765 6.4076 8.6671 SMD 807400 -15.4877 -10.2673 -3.55285 0 -0 297.665 PRESSURE: 807400 -11673.2 -79.2768 -238.002 -79.2768 -11436.9 564.975 -227.094 563.342 -13187.1 GPRESSURE: 807400 618.635 27.9876 80.2393 154.297 758.921 312.596 -51.7767 264.097 -1079.03 PRESSAVG: 807400 738.052 29.0308 -5.17114 29.0308 698.977 47.0856 7.16921 43.6573 -1373.15 GPRESSAVG: 807400 741.819 37.9445 -10.2432 28.966 685.402 49.2521 17.5799 38.6619 -1372.86 ENERGY: 807400 6350.8585 12333.0397 4980.7277 242.9720 -113014.5530 866.2421 3.6644 0.0000 35230.2728 -53006.7760 308.6657 -88237.0488 -52814.1717 309.8794 -12099.0287 99.5079 453826.7965 21.2939 18.1201 SMD 807500 -15.5384 -10.2352 -3.10223 0 -0 140.774 PRESSURE: 807500 -12358.9 154.954 -24.3463 154.954 -12185.6 235.241 -13.5847 227.063 -14043.6 GPRESSURE: 807500 295.354 -32.7634 -35.1359 26.5529 180.088 84.4836 -144.879 77.55 -1813.26 PRESSAVG: 807500 669.499 12.043 108.496 12.043 648.974 105.792 119.312 101.632 -1377.83 GPRESSAVG: 807500 674.148 0.010566 105.182 -3.4695 654.196 108.013 115.896 112.874 -1378.99 ENERGY: 807500 6438.4414 12382.2874 4977.4628 265.5442 -113180.7978 899.4774 2.6101 0.0000 35163.8728 -53051.1017 308.0840 -88214.9745 -52862.5441 309.4313 -12862.7178 -445.9404 454868.7857 -19.7857 -16.8822 SMD 807600 -15.9687 -9.10464 -2.39344 0 0 -105.803 PRESSURE: 807600 -11649.8 274.232 90.1755 274.232 -12093.4 109.599 101.755 92.3777 -13862.1 GPRESSURE: 807600 819.335 95.5583 60.7475 2.80855 478.261 -8.90401 156.731 31.4056 -1444.4 PRESSAVG: 807600 593.309 -15.245 104.111 -15.245 714.556 70.5587 115.682 58.2365 -1307.16 GPRESSAVG: 807600 589.646 -18.3403 103.196 -7.10516 708.63 70.9035 124.767 54.9544 -1299.92 ENERGY: 807600 6430.8917 12250.9158 5044.3392 240.4220 -113468.3860 1214.8201 3.3703 0.0000 35162.4232 -53121.2038 308.0713 -88283.6270 -52935.0916 308.7783 -12535.0828 -48.9346 452958.2591 0.2342 -0.5466 SMD 807700 -15.8987 -9.23387 -1.80276 0 0 -311.348 PRESSURE: 807700 -11561.4 106.106 199.845 106.106 -11985 134.498 222.969 121.791 -13334.3 GPRESSURE: 807700 792.787 -7.58776 29.1023 -172.797 652.329 100.932 256.953 38.4573 -1048.36 PRESSAVG: 807700 637.278 20.6919 73.9273 20.6919 731.351 128.428 90.7337 116.164 -1297.79 GPRESSAVG: 807700 631.875 27.865 73.6732 20.5162 730.709 131.141 82.3488 124.178 -1294.61 ENERGY: 807700 6341.7483 12342.4542 5043.0867 248.2102 -113274.1306 1113.0345 3.0161 0.0000 35115.3137 -53067.2668 307.6585 -88182.5805 -52887.8205 309.5904 -12293.5681 132.2515 454135.0818 23.6128 22.6566 SMD 807800 -16.0318 -8.96825 -2.49915 0 0 -69.7736 PRESSURE: 807800 -11279.2 -176.535 -102.947 -176.535 -11599.2 262.17 -88.1911 235.373 -13311.5 GPRESSURE: 807800 1075.88 15.1475 76.5075 53.1115 818.347 286.484 -10.2165 342.011 -1176.5 PRESSAVG: 807800 538.47 -128.404 63.2578 -128.404 606.244 29.5964 82.6029 12.9074 -1188.42 GPRESSAVG: 807800 539.402 -137.819 68.0693 -117.677 606.759 29.7852 88.3493 15.6955 -1192.06 ENERGY: 807800 6456.0362 12298.2322 4970.7556 232.2754 -113358.7079 1323.9344 4.3839 0.0000 34964.6134 -53108.4768 306.3382 -88073.0902 -52931.3200 308.9007 -12063.3072 239.2423 455034.9639 -14.5678 -15.3008 SMD 807900 -15.9421 -9.40305 -2.97315 0 -0 94.5438 PRESSURE: 807900 -11689.7 257.488 309.351 257.488 -11643 201.571 323.544 174.156 -13577.4 GPRESSURE: 807900 517.011 121.935 363.625 277.846 702.03 240.177 231.782 172.336 -1550.02 PRESSAVG: 807900 669.685 -105.376 167.315 -105.376 645.74 104.586 183.14 78.591 -1345.02 GPRESSAVG: 807900 667.341 -92.0116 167.602 -106.097 636.721 106.858 180.63 70.5144 -1348.99 ENERGY: 807900 6445.5146 12183.6772 4976.8992 259.8824 -113345.2333 1319.1915 4.0150 0.0000 35043.4681 -53112.5855 307.0291 -88156.0535 -52923.8830 308.2599 -12303.3635 -110.3262 454372.3472 -9.8664 -14.9765 SMD 808000 -15.9909 -9.62135 -3.21031 0 -0 176.583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 808000 -11934.1 -153.202 267.888 -153.202 -11913.6 -32.9041 281.394 -57.3747 -13871.5 GPRESSURE: 808000 40.1893 -213.56 148.478 -9.6008 160.256 80.38 103.351 52.2805 -1880.56 PRESSAVG: 808000 568.273 -158.34 13.2137 -158.34 723.91 117.28 27.1471 92.8523 -1253.04 GPRESSAVG: 808000 569.514 -162.61 12.8809 -162.045 722.952 118.672 24.1114 97.4484 -1257.54 TIMING: 808000 CPU: 18440.2, 0.0227207/step Wall: 18440.2, 0.0227207/step, 32.7683 hours remaining, 176.097656 MB of memory 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 6372.7501 12178.5921 5046.1182 237.3057 -113046.8838 1006.7444 5.4704 0.0000 35143.3632 -53056.5397 307.9043 -88199.9028 -52869.5021 308.7336 -12573.0457 -560.0389 455881.9803 13.0484 11.6413 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 -15.6772 -9.78358 -3.03871 0 -0 116.624 PRESSURE: 808100 -11261.6 -501.235 108.814 -501.235 -11235.4 -322.537 121.358 -338.199 -13301.8 GPRESSURE: 808100 651.004 -144.358 57.2783 -248.932 564.824 -94.7892 -99.6905 -113.816 -1130.73 PRESSAVG: 808100 653.177 -184.452 -68.133 -184.452 493.85 47.0549 -55.9613 26.6891 -1281.13 GPRESSAVG: 808100 651.063 -180.282 -56.6391 -182.653 510.636 43.9422 -48.6587 29.4096 -1283.9 ENERGY: 808100 6343.6480 12204.3264 4997.5752 256.7036 -113150.9892 1152.1626 5.7779 0.0000 35153.7591 -53037.0363 307.9954 -88190.7955 -52848.3845 307.8208 -11932.9431 28.3656 455409.0907 -44.7018 -40.7350 SMD 808200 -16.1726 -9.9895 -2.92009 0 -0 75.0688 PRESSURE: 808200 -11276.8 -103.412 193.512 -103.412 -11141.9 -315.314 208.382 -332.814 -13565.9 GPRESSURE: 808200 714.548 68.2614 15.0803 -154.829 800.759 -165 -222.316 -140.519 -1256.37 PRESSAVG: 808200 594.182 -223.454 38.8283 -223.454 700.033 -8.9854 52.6712 -24.1456 -1364.29 GPRESSAVG: 808200 596.944 -229.593 19.3533 -215.558 696.026 -14.3266 53.3554 -29.1539 -1351.35 ENERGY: 808200 6429.3690 12096.6848 4992.2717 250.2118 -113257.0220 1059.8513 4.1340 0.0000 35280.6880 -53143.8113 309.1074 -88424.4993 -52957.3252 308.6761 -11994.8856 86.3114 454278.8182 -23.3587 -19.4600 LDB: ============= START OF LOAD BALANCING ============== 18453.5 LDB: ============== END OF LOAD BALANCING =============== 18453.5 SMD 808300 -16.3057 -9.89445 -3.01032 0 -0 106.066 PRESSURE: 808300 -11904.6 -303.633 34.1618 -303.633 -11019.6 159.669 41.8076 143.807 -13585.5 GPRESSURE: 808300 692.951 14.9553 -72.1057 -84.3646 1231.26 243.382 80.632 175.12 -1159.57 PRESSAVG: 808300 627.298 -24.2732 47.8008 -24.2732 639.201 46.1094 58.5989 32.06 -1249.53 GPRESSAVG: 808300 628.843 -28.4758 50.3857 -31.9398 641.585 57.726 55.0621 28.9341 -1254.32 ENERGY: 808300 6396.0726 12280.0680 5033.8041 270.1272 -113525.2388 1326.7253 2.7499 0.0000 35101.1671 -53114.5245 307.5346 -88215.6915 -52935.7884 308.3189 -12169.8821 254.8787 454658.3948 5.6565 5.3686 LDB: ============= START OF LOAD BALANCING ============== 18455.7 LDB: TIME 18455.7 LOAD: AVG 1.57108 MAX 1.61148 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.292 LDB: TIME 18455.7 LOAD: AVG 1.57108 MAX 1.61148 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.292 LDB: ============== END OF LOAD BALANCING =============== 18455.7 SMD 808400 -15.6529 -9.72066 -3.30144 0 -0 206.854 PRESSURE: 808400 -11552.7 -258.037 115.364 -258.037 -11619.5 -88.8152 123.924 -105.003 -14310 GPRESSURE: 808400 643.052 -54.4566 124.929 -101.613 757.296 -157.527 109.243 -75.3092 -2015.35 PRESSAVG: 808400 670.798 -62.8742 33.7782 -62.8742 649.546 -97.716 40.2394 -113.774 -1275.25 GPRESSAVG: 808400 673.406 -56.0008 41.2545 -66.1186 655.191 -99.1507 48.2588 -118.492 -1276.33 ENERGY: 808400 6453.0417 12301.2880 4980.3717 260.0288 -113337.1740 1211.6186 2.2730 0.0000 34987.8715 -53140.6805 306.5420 -88128.5521 -52956.1433 308.6173 -12494.0514 -205.0003 455659.7167 15.0327 17.4217 SMD 808500 -16.0098 -9.64582 -3.22148 0 -0 178.728 PRESSURE: 808500 -12200 -31.289 48.2085 -31.289 -11724.5 -209.973 53.3316 -230 -12915.7 GPRESSURE: 808500 131.286 -65.4099 3.5281 12.6456 623.483 17.7347 -28.2326 -208.146 -1174.33 PRESSAVG: 808500 674.252 -76.334 74.0365 -76.334 633.482 -15.8664 81.306 -36.1983 -1313.73 GPRESSAVG: 808500 672.967 -72.608 71.8354 -80.5631 617.717 -21.3739 79.0306 -18.6095 -1309.48 ENERGY: 808500 6419.1686 12360.4691 4906.8381 247.3528 -113397.5989 1155.3592 1.6877 0.0000 35200.6389 -53106.0845 308.4061 -88306.7234 -52921.3560 309.1104 -12280.0809 -139.8523 454558.0931 -2.0002 -6.2662 SMD 808600 -16.315 -9.69168 -2.52589 0 0 -63.263 PRESSURE: 808600 -11611.8 -324.026 42.0137 -324.026 -11257.8 33.4634 50.0955 21.258 -12494.8 GPRESSURE: 808600 732.557 -278.125 -17.954 -226.102 1099.76 104.322 3.28786 94.587 -703.448 PRESSAVG: 808600 536.898 -102.81 79.1789 -102.81 598.631 84.6665 87.1349 71.4571 -1172.67 GPRESSAVG: 808600 535.189 -106.795 90.1963 -106.311 598.551 85.5551 71.9868 64.1331 -1180.81 ENERGY: 808600 6313.3544 12298.5649 4975.9816 264.1365 -113236.2745 1132.5779 2.5167 0.0000 35130.8768 -53118.2656 307.7949 -88249.1424 -52933.6485 308.3185 -11788.1188 376.2892 454687.7137 -12.3794 -15.6907 SMD 808700 -16.3272 -9.3474 -2.74236 0 -0 11.5878 PRESSURE: 808700 -11639.6 -322.157 231.576 -322.157 -11628.2 154.802 234.401 145.005 -13881.9 GPRESSURE: 808700 305.907 54.6327 96.9662 -81.4607 456.453 233.494 111.378 116.283 -1968.17 PRESSAVG: 808700 550.382 -61.5162 104.484 -61.5162 607.903 2.40553 109.611 -7.15204 -1159.95 GPRESSAVG: 808700 551.033 -59.137 84.5626 -53.5419 613.662 -1.12797 122.376 -1.41768 -1155.75 ENERGY: 808700 6353.2254 12306.5152 5007.0407 250.8685 -113135.3548 936.1753 2.3019 0.0000 35075.1834 -53204.0444 307.3069 -88279.2278 -53010.9121 308.1737 -12383.2122 -401.9359 455565.3000 -0.5546 2.9806 SMD 808800 -16.0693 -9.62365 -2.88534 0 -0 60.9118 PRESSURE: 808800 -11656.1 -319.951 -3.35637 -319.951 -12232.9 -62.7494 5.76782 -74.9333 -14054.4 GPRESSURE: 808800 410.566 -156.879 63.4031 -242.628 56.6936 165.512 7.48962 181.142 -1879.69 PRESSAVG: 808800 684.468 -154.438 40.1675 -154.438 608.849 86.3539 44.8616 73.6105 -1218.26 GPRESSAVG: 808800 684.85 -158.317 50.9571 -151.35 607.794 96.7067 44.2912 63.5761 -1212.87 ENERGY: 808800 6332.0227 12242.4149 5000.4490 259.9341 -113079.3628 927.6456 1.1949 0.0000 35104.2061 -53211.4954 307.5612 -88315.7015 -53014.9873 307.8931 -12647.8036 -470.8086 454575.3930 25.0195 26.5903 SMD 808900 -15.7569 -9.6421 -3.10595 0 -0 137.203 PRESSURE: 808900 -11136.1 -350.297 141.149 -350.297 -11740.5 258.17 147.249 240.456 -13495.9 GPRESSURE: 808900 1060.89 -287.342 73.9689 -438.889 647.582 309.385 -19.2296 147.047 -1260.58 PRESSAVG: 808900 732.258 -111.916 30.3498 -111.916 659.731 182.681 40.7651 166.132 -1369.66 GPRESSAVG: 808900 734.049 -114.312 32.6228 -117.177 658.501 173.153 33.996 167.957 -1367.31 ENERGY: 808900 6325.2159 12226.4833 5010.3625 252.8565 -113210.2217 1180.7139 2.0373 0.0000 34969.1350 -53243.4173 306.3778 -88212.5523 -53056.4540 307.9221 -12124.1338 149.2974 454725.1701 7.4441 8.4146 SMD 809000 -15.7712 -9.67152 -3.30399 0 -0 205.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 809000 -11212.6 -74.3361 -278.683 -74.3361 -12100 324.07 -275.334 309.477 -13397.4 GPRESSURE: 809000 1055.6 -254.809 -304.1 -72.1943 417.231 183.419 -347.77 207.222 -1077.75 PRESSAVG: 809000 754.013 -133.992 64.8033 -133.992 558.034 75.5965 69.0523 60.1354 -1276.84 GPRESSAVG: 809000 757.152 -133.207 55.8389 -128.787 561.631 72.9546 77.9297 63.1656 -1275.98 TIMING: 809000 CPU: 18463, 0.0227781/step Wall: 18463, 0.0227781/step, 32.8447 hours remaining, 176.097656 MB of memory 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 6449.7893 12142.6883 4975.4625 247.7363 -113549.4342 1338.4420 1.6438 0.0000 35141.6097 -53252.0622 307.8889 -88393.6719 -53070.5600 308.0875 -12236.6848 131.6910 454402.0106 11.7361 14.2676 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 -16.121 -9.47517 -2.82732 0 -0 39.7138 PRESSURE: 809100 -11393.8 -171.419 -269.892 -171.419 -12066.1 371.742 -255.357 361.61 -13353.4 GPRESSURE: 809100 562.161 36.5055 -129.05 26.4561 354.509 7.04088 -357.271 251.813 -1330.73 PRESSAVG: 809100 699.419 -126.182 85.5572 -126.182 523.908 167.786 92.3692 155.359 -1196.37 GPRESSAVG: 809100 689.584 -121.462 96.3645 -130.629 520.874 164.727 80.7118 150.618 -1203.71 ENERGY: 809100 6394.9240 12286.0942 4954.2106 268.8915 -113296.1959 931.7080 2.1478 0.0000 35189.6088 -53268.6110 308.3095 -88458.2198 -53077.6998 308.1648 -12271.0809 -138.0184 455285.2866 8.9863 2.2506 SMD 809200 -15.9478 -9.20865 -2.46501 0 0 -86.498 PRESSURE: 809200 -11820 -51.6866 -202.346 -51.6866 -12171.2 0.616949 -191.241 -15.2053 -13597.8 GPRESSURE: 809200 361.659 27.7756 35.885 219.792 379.268 26.6418 -28.7168 -187.308 -1571.08 PRESSAVG: 809200 663.009 -58.8397 34.9625 -58.8397 612.919 138.569 47.5894 122.585 -1199.43 GPRESSAVG: 809200 671.746 -70.1152 19.1065 -52.8207 609.079 137.356 69.2881 136.313 -1193.29 ENERGY: 809200 6260.3727 12230.0714 4983.6558 269.3416 -113370.7582 1038.2163 2.9364 0.0000 35266.6574 -53319.5066 308.9845 -88586.1640 -53122.2683 308.3721 -12529.6711 -276.7171 455099.9949 25.4989 29.1780 SMD 809300 -15.6676 -9.60232 -3.00229 0 -0 99.8021 PRESSURE: 809300 -11796.4 -242.178 78.7731 -242.178 -11818.7 -14.9955 81.732 -30.2655 -13283.5 GPRESSURE: 809300 600.677 -225.379 102.361 -241.919 751.356 94.6883 13.6525 -17.6674 -1254.96 PRESSAVG: 809300 608.395 -104.905 157.27 -104.905 587.098 83.2555 164.284 67.4285 -1282.73 GPRESSAVG: 809300 607.254 -90.7696 170.567 -102.786 595.288 88.5472 150.041 59.033 -1292.24 ENERGY: 809300 6396.3761 12185.9778 4963.0030 257.1567 -113331.5230 1118.6655 1.7685 0.0000 35118.3063 -53290.2691 307.6848 -88408.5754 -53106.2119 307.3680 -12299.5463 32.3576 454546.4519 -29.0777 -29.8991 SMD 809400 -16.0404 -9.61415 -3.34928 0 -0 219.999 PRESSURE: 809400 -11367.1 45.0545 247.949 45.0545 -12124.2 -333.556 257.301 -341.985 -13344.2 GPRESSURE: 809400 839.172 8.0231 343.134 -53.9437 563.932 -244.105 46.1902 -68.5613 -1421.23 PRESSAVG: 809400 746.516 -131.598 17.5934 -131.598 624.542 -30.2062 24.1501 -42.3792 -1373.3 GPRESSAVG: 809400 745.712 -133.592 11.5522 -148.719 622.779 -29.6671 29.3176 -49.117 -1370.85 ENERGY: 809400 6360.8100 12217.4653 4997.3655 242.9103 -113265.3729 1167.9148 1.8020 0.0000 35056.9627 -53220.1422 307.1473 -88277.1050 -53035.9923 307.8653 -12278.5098 -6.0408 455865.7602 -0.7465 -0.7869 SMD 809500 -15.7608 -9.52179 -2.79747 0 -0 27.9555 PRESSURE: 809500 -11267.4 -433.908 169.364 -433.908 -12013.6 281.3 176.2 280.649 -13511.1 GPRESSURE: 809500 953.034 -399.21 64.6352 -22.5982 747.699 94.2367 59.999 96.0385 -1248.34 PRESSAVG: 809500 787.697 -91.1381 13.0487 -91.1381 709.735 -52.8262 18.35 -58.2633 -1476.71 GPRESSAVG: 809500 777.083 -83.7791 11.7497 -88.5217 707.219 -51.4758 8.24726 -50.2117 -1479 ENERGY: 809500 6344.8652 12116.4522 5010.4402 244.7794 -113741.1565 1466.0879 1.4035 0.0000 35256.8991 -53300.2291 308.8990 -88557.1282 -53110.8348 308.4340 -12264.0541 150.7977 454890.5278 6.9067 1.7658 SMD 809600 -15.8337 -9.01522 -2.36077 0 0 -124.1 PRESSURE: 809600 -12085.2 -165.678 -66.5698 -165.678 -11707.8 318.991 -58.4572 312.921 -13568.3 GPRESSURE: 809600 241.918 -5.06389 -16.1578 104.283 332.725 150.729 13.8133 65.7193 -1344.97 PRESSAVG: 809600 662.906 -33.1694 63.7441 -33.1694 682.899 67.1772 72.2285 64.8976 -1401.61 GPRESSAVG: 809600 671.766 -47.3951 67.605 -30.6247 675.999 60.7917 76.9822 59.3766 -1395.31 ENERGY: 809600 6398.5186 12109.8750 4992.6528 255.5599 -113197.9547 1139.5057 1.0494 0.0000 35069.5582 -53231.2351 307.2577 -88300.7933 -53048.3280 308.0922 -12453.7856 -256.7741 456104.7674 -18.6027 -15.8470 SMD 809700 -16.071 -9.16278 -2.60969 0 0 -37.9727 PRESSURE: 809700 -11469.8 -242.123 98.2888 -242.123 -11729.4 -28.085 109.797 -42.6764 -13892.5 GPRESSURE: 809700 593.858 -29.443 5.97822 -235.135 276.093 -41.9395 -73.3615 -84.2537 -1545.89 PRESSAVG: 809700 741.182 -120.379 -37.3645 -120.379 597.946 -27.9081 -27.3922 -37.9419 -1307.11 GPRESSAVG: 809700 736.957 -115.902 -37.3587 -129.342 606.672 -20.4376 -22.3224 -34.336 -1310.79 ENERGY: 809700 6458.0399 12210.9251 5008.2041 247.6746 -113518.7154 1257.8362 1.9266 0.0000 35054.8482 -53279.2606 307.1288 -88334.1088 -53097.9663 307.5267 -12363.8904 -225.3123 455177.9433 10.6715 10.9463 SMD 809800 -15.7847 -9.20981 -2.91147 0 -0 66.5171 PRESSURE: 809800 -10783.9 233.711 18.738 233.711 -10986.1 114.084 27.935 103.324 -12846.5 GPRESSURE: 809800 1188.04 153.405 -46.6494 262.923 1317.97 -65.3068 -19.7317 -126.956 -685.267 PRESSAVG: 809800 584.58 -70.7225 65.23 -70.7225 697.786 -10.3357 75.1905 -21.5172 -1371.2 GPRESSAVG: 809800 585.75 -80.7371 53.8356 -63.0548 708.262 -8.09644 70.1875 -22.707 -1369.23 ENERGY: 809800 6339.1597 12185.6604 5047.0693 255.4206 -113751.8332 1467.8992 1.9888 0.0000 35294.7226 -53159.9126 309.2304 -88454.6352 -52976.2432 307.7110 -11538.8272 606.9137 455050.3745 -29.6119 -25.0717 SMD 809900 -16.0571 -9.38713 -3.12062 0 -0 138.827 PRESSURE: 809900 -11511.6 171.976 -187.232 171.976 -11406.4 150.869 -172.36 133.49 -13306.6 GPRESSURE: 809900 613.928 -14.9003 -140.278 15.9763 656.52 130.374 -137.142 106.289 -1345.43 PRESSAVG: 809900 524.214 -48.4632 42.686 -48.4632 733.667 29.6679 57.2597 16.9908 -1340.28 GPRESSAVG: 809900 529.966 -44.3889 45.5262 -45.9445 725.378 13.541 60.6572 26.0355 -1338.2 ENERGY: 809900 6355.1940 12339.8192 5057.6688 246.8041 -113558.6926 1193.9094 2.4237 0.0000 35133.4928 -53229.3805 307.8178 -88362.8733 -53045.1919 308.2991 -12074.8590 -24.9947 455290.9102 -27.4657 -27.6184 SMDTITLE: TS CURRENT_POSITION FORCE SMD 810000 -16.2194 -9.58228 -3.05031 0 -0 114.052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 810000 -11829.4 -235.261 -118.243 -235.261 -11949.3 491.003 -105.923 479.939 -14428.9 GPRESSURE: 810000 424.418 -341.421 -106.946 -170.148 325.337 485.037 -46.628 162.423 -2101.1 PRESSAVG: 810000 695.724 -1.58768 -154.925 -1.58768 796.984 15.8907 -139.889 3.56045 -1379.93 GPRESSAVG: 810000 688.337 -5.56229 -145.101 3.0987 798.102 29.0514 -144.805 -6.31848 -1374.68 TIMING: 810000 CPU: 18485.8, 0.0227376/step Wall: 18485.8, 0.0227376/step, 32.7801 hours remaining, 176.097656 MB of memory 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 6365.3946 12348.4979 5061.2283 239.7413 -113358.2689 889.7375 2.7393 0.0000 35219.5230 -53231.4071 308.5716 -88450.9301 -53042.1320 309.1576 -12735.8703 -450.4498 455667.1839 37.5936 37.2520 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 -16.0394 -9.58628 -2.74775 0 -0 8.59741 PRESSURE: 810100 -11859.4 -235.736 -220.464 -235.736 -11710.8 28.2265 -206.213 17.3888 -13286.5 GPRESSURE: 810100 774.411 -198.613 -312.27 -87.3041 794.738 152.81 -159.374 7.07479 -1014.39 PRESSAVG: 810100 630.82 -41.1451 -98.3943 -41.1451 691.77 -7.74581 -84.8881 -19.1797 -1322.91 GPRESSAVG: 810100 638.05 -37.8494 -104.881 -52.8632 685.817 -5.44164 -74.6263 -16.0421 -1329.84 ENERGY: 810100 6429.8368 12311.0024 5041.0931 245.6207 -113867.1498 1553.4460 3.0782 0.0000 35173.0676 -53110.0050 308.1645 -88283.0726 -52920.3558 309.1285 -12285.5835 184.9183 455168.7890 -0.1070 -1.9909 SMD 810200 -15.8649 -9.55127 -2.72372 0 0 -0.0967971 PRESSURE: 810200 -12238.1 -59.6119 48.7457 -59.6119 -11448.6 -9.68394 59.1049 -29.6168 -13576.3 GPRESSURE: 810200 278.563 -51.3037 15.421 -185.111 926.023 -332.292 -127.09 -50.2443 -1280.02 PRESSAVG: 810200 622.813 -121.932 -38.7907 -121.932 710.988 -54.5442 -25.0015 -67.1117 -1399.39 GPRESSAVG: 810200 621.932 -115.624 -32.7919 -114.749 710.04 -48.0822 -30.9693 -72.0217 -1399.52 ENERGY: 810200 6406.4880 12278.2227 5061.6396 247.7210 -113749.5724 1424.4126 2.5733 0.0000 35184.3752 -53144.1399 308.2636 -88328.5152 -52958.2190 308.7727 -12421.0149 -25.1443 455460.0878 -21.8628 -22.5145 SMD 810300 -16.0711 -9.85597 -2.9556 0 -0 80.1109 PRESSURE: 810300 -11831.3 -498.992 -7.20317 -498.992 -12078.9 158.488 -2.51912 128.743 -13557.2 GPRESSURE: 810300 624.072 -341.999 16.0273 -486.581 308.395 -125.215 17.316 -39.6307 -1299.5 PRESSAVG: 810300 485.651 -2.32721 -7.96387 -2.32721 775.888 110.632 -1.32956 85.1418 -1230.79 GPRESSAVG: 810300 479.648 -4.63591 -12.3259 -0.187968 779.392 96.8725 0.244984 89.8329 -1228.05 ENERGY: 810300 6418.2393 12257.9729 5067.7417 243.2465 -113677.4936 1390.9162 2.7220 0.0000 35218.4985 -53078.1564 308.5626 -88296.6550 -52891.7416 309.2630 -12489.1034 -122.3430 455625.3280 10.2491 10.3301 SMD 810400 -16.3231 -9.79335 -3.16065 0 -0 150.996 PRESSURE: 810400 -11219.9 -379.924 391.501 -379.924 -11483.5 -358.054 402.47 -384.844 -13162.8 GPRESSURE: 810400 858.363 -362.972 338.857 -144.457 1003.49 -334.365 307.751 -279.226 -1247.98 PRESSAVG: 810400 636.674 -146.963 -18.6263 -146.963 676.64 -16.4486 -10.8368 -46.3145 -1301.56 GPRESSAVG: 810400 639.673 -142.986 -14.5349 -143.32 683.248 -4.84347 -16.1432 -62.1355 -1305.28 ENERGY: 810400 6470.2440 12192.8735 5034.3152 247.5800 -113755.1276 1503.4082 2.5571 0.0000 35256.9352 -53047.2144 308.8993 -88304.1496 -52862.4449 309.3796 -11955.4106 204.6228 455403.7614 3.9184 5.8796 SMD 810500 -16.4445 -9.95653 -2.89089 0 -0 56.9338 PRESSURE: 810500 -11802.3 -333.17 18.2101 -333.17 -11337.5 -25.1008 30.9582 -42.9541 -13142.2 GPRESSURE: 810500 409.524 -278.291 14.5287 58.2921 1014.49 70.6957 62.1123 36.8534 -1185.05 PRESSAVG: 810500 609.425 -89.9779 -39.1063 -89.9779 590.958 61.0665 -26.9494 37.1069 -1314.79 GPRESSAVG: 810500 610.952 -86.8902 -33.6008 -101.51 583.893 51.8634 -22.1218 56.6866 -1313.28 ENERGY: 810500 6398.7703 12249.7477 5045.2249 248.4497 -113499.1034 1223.9382 3.4794 0.0000 35232.9449 -53096.5482 308.6892 -88329.4932 -52909.3619 308.4698 -12094.0091 79.6531 455327.7985 -38.1375 -39.4776 SMD 810600 -16.4675 -10.1139 -3.10311 0 -0 130.31 PRESSURE: 810600 -11163.4 -148.114 -297.719 -148.114 -11306.8 55.4763 -284.628 35.1094 -13158.1 GPRESSURE: 810600 982.866 -73.7742 -225.618 -29.4062 1040.79 6.32291 -116.732 155.454 -893.092 PRESSAVG: 810600 592.211 -159.911 -24.717 -159.911 711.493 54.0779 -13.1612 33.2783 -1296.74 GPRESSAVG: 810600 588.083 -163.99 -32.8931 -160.791 710.77 43.8788 -10.3047 29.7859 -1291.42 ENERGY: 810600 6335.7704 12142.9002 5114.4966 258.0276 -113471.9001 1334.0122 3.2065 0.0000 35212.3328 -53071.1538 308.5086 -88283.4866 -52882.4805 308.7884 -11876.0871 376.8535 455374.9196 2.3203 2.4792 SMD 810700 -15.7501 -10.1823 -3.15588 0 -0 148.296 PRESSURE: 810700 -11899.1 -107.669 347.419 -107.669 -11296 -95.3 358.3 -114.943 -13725.2 GPRESSURE: 810700 604.527 -116.501 244.928 -241.822 1009.11 -6.64619 158.21 -60.083 -1595.07 PRESSAVG: 810700 617.576 -86.9896 41.8114 -86.9896 835.425 130.966 55.8059 107.039 -1414.2 GPRESSAVG: 810700 625.115 -86.5275 48.8652 -73.9381 834.575 128.526 54.5046 107.035 -1416.84 ENERGY: 810700 6424.5733 12350.2872 5064.9776 248.0673 -113533.9235 1239.9500 2.6875 0.0000 35126.8358 -53076.5448 307.7595 -88203.3806 -52890.4994 309.0062 -12306.7447 6.1870 455733.3942 12.9354 14.2839 SMD 810800 -15.6508 -10.369 -2.86849 0 -0 48.1091 PRESSURE: 810800 -11734.6 -246.201 450.695 -246.201 -11582.5 -156.192 465.934 -179.978 -13380.8 GPRESSURE: 810800 736.064 -52.2811 232.598 -150.854 653.506 -75.5635 410.724 -137.382 -1390.93 PRESSAVG: 810800 595.6 -122.405 124.009 -122.405 695.893 147.602 139.289 124.002 -1320.55 GPRESSAVG: 810800 592.096 -117.08 114.214 -129.704 694.93 156.954 140.167 120.852 -1325.4 ENERGY: 810800 6465.5756 12208.2157 5069.2989 237.4833 -113360.5890 1226.2300 2.6348 0.0000 35015.0983 -53136.0525 306.7805 -88151.1507 -52955.0640 308.5797 -12232.6398 -0.4536 456139.8160 -9.6850 -12.7904 SMD 810900 -16.1706 -10.0434 -2.3922 0 0 -117.696 PRESSURE: 810900 -11795.3 -323.45 55.3765 -323.45 -12057.9 38.6987 71.6509 17.6403 -14101.9 GPRESSURE: 810900 394.656 -407.062 50.4076 -383.325 201.833 191.597 152.374 116.637 -1936.14 PRESSAVG: 810900 681.061 -195.319 106.907 -195.319 618.307 63.9767 121.015 39.2691 -1341.31 GPRESSAVG: 810900 675.047 -210.401 117.4 -187.443 618.974 69.7572 119.965 37.6765 -1339.08 ENERGY: 810900 6370.5113 12328.1156 5043.6351 227.5623 -113264.5018 1086.2799 2.2715 0.0000 34988.7613 -53217.3649 306.5498 -88206.1262 -53034.4801 308.1699 -12651.7341 -446.5486 456846.4304 -13.9815 -15.0206 SMD 811000 -16.5855 -10.3973 -2.27787 0 0 -157.763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 811000 -11117.3 -152.568 -152.642 -152.568 -11546.9 66.0873 -137.314 51.3903 -13726.1 GPRESSURE: 811000 1157.38 19.9026 63.776 -18.2979 845.465 128.959 -245.107 7.66703 -1456.75 PRESSAVG: 811000 681.729 -121.269 72.3489 -121.269 745.757 67.1709 89.1668 47.0324 -1474.94 GPRESSAVG: 811000 676.12 -115.106 70.4541 -125.543 750.375 51.2546 87.907 58.9135 -1470.69 TIMING: 811000 CPU: 18508.5, 0.0227331/step Wall: 18508.5, 0.0227331/step, 32.7672 hours remaining, 176.097656 MB of memory 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 6442.0988 12299.1909 5065.6896 249.1767 -113558.9840 1367.6286 3.4708 0.0000 34936.6013 -53195.1273 306.0928 -88131.7286 -53013.4838 308.3497 -12130.0930 182.0311 455471.5099 -15.8195 -14.7328 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 -16.4113 -9.99821 -2.48641 0 0 -85.6657 PRESSURE: 811100 -11738.1 5.01632 -104.726 5.01632 -12085.6 -19.7593 -86.6399 -38.9693 -13635 GPRESSURE: 811100 451.713 86.3676 72.4764 36.7832 452.735 45.9908 197.139 -83.322 -1736.78 PRESSAVG: 811100 792.784 -5.48502 37.4025 -5.48502 696.538 109.02 52.1345 94.036 -1462.7 GPRESSAVG: 811100 804.505 -3.49913 27.3451 -3.53273 686.696 122.86 54.4318 72.7193 -1466.04 ENERGY: 811100 6435.4729 12162.6349 5075.8402 254.0715 -113364.4425 1135.3966 3.2615 0.0000 35106.7396 -53191.0253 307.5834 -88297.7650 -53010.4246 308.4253 -12486.2205 -277.4426 456104.8290 8.8748 8.3875 SMD 811200 -16.2764 -10.1126 -2.71796 0 0 -5.5726 PRESSURE: 811200 -10953.3 -177.147 180.718 -177.147 -12018.1 335.672 202.486 314.528 -13841.4 GPRESSURE: 811200 924.916 -70.673 169.034 17.8657 455.496 189.377 146.526 223.545 -1545.05 PRESSAVG: 811200 860.418 -175.578 42.9698 -175.578 642.354 144.679 63.4911 124.505 -1517.84 GPRESSAVG: 811200 857.081 -180.612 49.151 -161.897 648.505 145.124 57.8669 130.313 -1521.11 ENERGY: 811200 6429.3832 12294.9570 5022.6773 243.0035 -113589.3841 1112.2973 3.0735 0.0000 35247.9457 -53236.0465 308.8206 -88483.9922 -53045.1462 309.0370 -12270.9494 -54.8789 455889.1002 -5.0243 -5.1750 SMD 811300 -16.4397 -10.0689 -2.58503 0 0 -52.1004 PRESSURE: 811300 -11419.8 -296.697 -353.321 -296.697 -11559.9 23.9683 -346.102 11.8001 -13555.4 GPRESSURE: 811300 560.926 -193.014 -294.065 -22.8882 533.65 99.7366 -209.553 -5.25008 -1422.32 PRESSAVG: 811300 773.579 -194.952 50.701 -194.952 627.641 3.08878 63.1342 -13.5533 -1414.17 GPRESSAVG: 811300 774.992 -194.647 57.611 -203.075 624.347 -1.4721 54.4301 -12.5042 -1412.87 ENERGY: 811300 6354.2070 12272.2214 4980.5030 260.6186 -113449.6935 1033.3985 1.2367 0.0000 35324.0204 -53223.4879 309.4871 -88547.5083 -53039.4611 309.0816 -12178.3695 -109.2467 455337.9256 -4.3180 -4.5088 SMD 811400 -16.4883 -9.76319 -2.50194 0 0 -81.313 PRESSURE: 811400 -11678.4 -770.763 -211.605 -770.763 -11445.8 172.025 -200.119 175.558 -14039.1 GPRESSURE: 811400 578.742 -478.777 -187.045 -420.577 807.044 112.817 -3.95468 -37.5178 -1610.77 PRESSAVG: 811400 728.898 -214.429 -29.2191 -214.429 661.982 -1.39358 -18.7291 -3.74801 -1444.45 GPRESSAVG: 811400 730.891 -211.179 -41.6906 -215.453 670.709 10.807 -12.5263 -8.76701 -1445.64 ENERGY: 811400 6430.9014 12197.2337 5056.2847 267.5328 -113588.1386 1306.9242 2.0584 0.0000 35130.3804 -53196.8230 307.7905 -88327.2033 -53008.4004 309.1613 -12387.7703 -74.9949 455272.7206 -17.8566 -14.6801 SMD 811500 -15.6344 -10.2235 -2.89102 0 -0 53.5069 PRESSURE: 811500 -11137.8 -600.079 -82.4696 -600.079 -12070.9 -6.83321 -76.7048 -12.4233 -13910 GPRESSURE: 811500 833.581 -401.061 29.4843 -168.196 551.59 56.1076 -256.693 -5.48767 -1665.54 PRESSAVG: 811500 660.374 -266.056 -22.3083 -266.056 667.999 -64.222 -16.3639 -65.7851 -1301.62 GPRESSAVG: 811500 654.379 -262.136 -20.1863 -265.599 657.969 -67.5393 -13.6466 -51.5112 -1292.63 ENERGY: 811500 6486.0800 12230.6012 5007.5693 249.8624 -113611.4458 1237.7157 1.8516 0.0000 35322.6065 -53075.1591 309.4747 -88397.7656 -52888.4591 309.2085 -12372.8965 -93.4550 455727.6051 8.9188 6.5724 SMD 811600 -15.744 -10.2875 -3.163 0 -0 147.641 PRESSURE: 811600 -11216.5 -766.989 -43.5706 -766.989 -11903.5 -212.663 -36.1062 -220.78 -13418.7 GPRESSURE: 811600 701.917 -436.306 63.7611 -432.4 594.451 -72.2024 52.2583 61.5236 -1218.22 PRESSAVG: 811600 735.563 -228.237 -60.3997 -228.237 660.975 42.0858 -52.636 36.5661 -1465.68 GPRESSAVG: 811600 741.207 -228.431 -56.6651 -235.178 661.272 33.6566 -49.1414 39.0735 -1472.62 ENERGY: 811600 6456.2222 12313.0638 5001.1885 241.0854 -113578.3147 1297.8452 0.6440 0.0000 35214.7591 -53053.5065 308.5298 -88268.2656 -52868.3483 308.7444 -12179.5856 26.0488 455130.1088 -23.0488 -23.3814 SMD 811700 -16.2798 -9.71179 -2.58999 0 0 -51.7669 PRESSURE: 811700 -10984.5 -341.842 107.252 -341.842 -11513.7 -119.808 109.908 -130.75 -13415 GPRESSURE: 811700 795.215 -0.839285 54.6621 166.545 439.31 41.0846 117.576 -139.857 -1196.11 PRESSAVG: 811700 595.224 -158.963 88.8025 -158.963 678.684 82.2669 93.9492 71.4089 -1258.36 GPRESSAVG: 811700 589.313 -166.511 94.0484 -155.312 676.74 83.3107 86.5842 63.8244 -1250.36 ENERGY: 811700 6378.5525 12264.6039 5007.7478 246.7334 -113439.5636 1253.7101 0.8531 0.0000 35296.4723 -52990.8905 309.2457 -88287.3628 -52804.0683 309.4558 -11971.0520 12.8058 454568.2292 5.1830 5.2294 SMD 811800 -16.6857 -9.62743 -1.93318 0 0 -280.284 PRESSURE: 811800 -10767.8 -184.621 -160.783 -184.621 -11083.8 -37.9577 -133.299 -42.318 -13313.3 GPRESSURE: 811800 1010.46 -20.6815 -172.79 -132.508 648.943 -60.7455 -173.173 0.151492 -1250.68 PRESSAVG: 811800 700.061 -203.419 72.1929 -203.419 665.13 17.8689 85.6301 8.92596 -1394.98 GPRESSAVG: 811800 707.347 -203.389 64.3626 -197.181 672.797 22.3509 89.763 16.3903 -1397.18 ENERGY: 811800 6325.4068 12335.0343 4991.3733 236.9494 -113283.1739 1254.8367 2.2407 0.0000 35199.8099 -52937.5227 308.3988 -88137.3326 -52750.8219 309.1939 -11721.6404 136.2401 455347.8990 -9.9314 -5.6779 SMD 811900 -16.4602 -9.58536 -2.06322 0 0 -235.458 PRESSURE: 811900 -11866.7 -771.322 239.844 -771.322 -11427.2 215.178 255.372 206.279 -13090.6 GPRESSURE: 811900 423.431 -636.918 131.145 -492.475 950.603 48.6917 171.134 252.655 -967.138 PRESSAVG: 811900 573.831 -156.769 144.46 -156.769 694.692 146.486 165.501 138.446 -1428.98 GPRESSAVG: 811900 574.93 -159.051 143.309 -162.909 701.402 146.302 162.241 122.273 -1429.89 ENERGY: 811900 6443.0545 12221.7075 4998.0368 264.0171 -113599.7047 1513.3385 2.6351 0.0000 35137.4562 -53019.4589 307.8525 -88156.9151 -52841.3780 308.9719 -12128.1669 135.6323 454865.0120 -53.4875 -51.1848 SMD 812000 -16.3436 -9.93087 -2.61112 0 0 -45.4669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 812000 -11975.9 -449.589 -30.2977 -449.589 -11871.9 415.499 -12.1771 405.921 -13969.3 GPRESSURE: 812000 138.398 -233.965 -50.87 -291.749 465.41 216.975 -68.4926 285.384 -1684.58 PRESSAVG: 812000 613.093 -150.009 78.9099 -150.009 698.756 163.792 98.0077 151.95 -1304.36 GPRESSAVG: 812000 614.222 -133.82 79.5994 -150.506 693.268 164.635 86.1947 156.811 -1299.51 TIMING: 812000 CPU: 18531.2, 0.0227084/step Wall: 18531.2, 0.0227084/step, 32.7253 hours remaining, 176.097656 MB of memory 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 6471.1127 12352.1812 5014.3814 251.5947 -113302.1710 1152.7211 2.9273 0.0000 35121.8376 -52935.4151 307.7157 -88057.2527 -52751.8648 308.7939 -12605.6899 -360.2589 456333.5348 2.4960 2.6608 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 -15.7025 -9.82269 -3.09355 0 -0 121.778 PRESSURE: 812100 -11518.6 -304.867 52.365 -304.867 -11636.1 -68.9364 64.1816 -80.7259 -14016.4 GPRESSURE: 812100 593.443 -216.064 -250.963 -154.65 978.833 -92.6003 -125.499 -12.5559 -1554.61 PRESSAVG: 812100 639.423 -167.505 73.9152 -167.505 668.799 135.353 90.2336 124.739 -1266.44 GPRESSAVG: 812100 638.496 -178.579 67.2725 -164.042 671.504 140.857 96.2002 122.439 -1270.41 ENERGY: 812100 6368.8127 12230.8847 5002.2616 238.8227 -113810.8675 1545.9236 2.3071 0.0000 35430.9352 -52990.9200 310.4238 -88421.8552 -52806.1051 310.0109 -12390.3791 5.8895 455767.3821 13.9283 13.1961 SMD 812200 -15.443 -9.71946 -3.16852 0 -0 147.475 PRESSURE: 812200 -11044.7 -210.398 121.769 -210.398 -11253.6 19.9862 129.091 8.39582 -13603.7 GPRESSURE: 812200 976.199 83.9703 -79.1387 53.4568 1131.25 83.9059 -76.9936 147.742 -1230.35 PRESSAVG: 812200 518.578 -127.432 -33.9502 -127.432 921.207 130.221 -23.5751 118.084 -1444.98 GPRESSAVG: 812200 519.457 -113.558 -24.9178 -132.818 914.657 119.761 -26.938 129.828 -1441.5 ENERGY: 812200 6362.8703 12348.0764 5000.6520 262.3646 -113620.9462 1331.4348 1.1069 0.0000 35359.6341 -52954.8071 309.7991 -88314.4412 -52764.7944 310.0509 -11967.3536 292.3652 455970.1912 -1.7330 -2.4624 LDB: ============= START OF LOAD BALANCING ============== 18544.4 LDB: ============== END OF LOAD BALANCING =============== 18544.4 SMD 812300 -15.5844 -9.61923 -2.93951 0 -0 67.5718 PRESSURE: 812300 -12099.6 -289.613 107.325 -289.613 -11683.4 -390.187 113.36 -399.489 -13990.5 GPRESSURE: 812300 288.948 -21.9898 87.1005 -79.8755 547.175 -122.639 -71.4264 -239.85 -1645.55 PRESSAVG: 812300 495.418 -56.0936 13.6871 -56.0936 899.853 -45.8892 21.7439 -53.9918 -1452.12 GPRESSAVG: 812300 495.745 -61.4547 5.04756 -62.282 905.996 -42.108 33.7361 -64.1564 -1455.01 ENERGY: 812300 6482.5869 12206.8439 4985.2114 253.9236 -113508.3546 1313.1378 1.2153 0.0000 35307.4097 -52958.0261 309.3416 -88265.4357 -52771.0428 309.8560 -12591.1619 -269.8097 455565.2324 -18.9496 -17.7567 LDB: ============= START OF LOAD BALANCING ============== 18546.7 LDB: TIME 18546.7 LOAD: AVG 1.57421 MAX 1.62223 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2932 LDB: TIME 18546.7 LOAD: AVG 1.57421 MAX 1.62223 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2932 LDB: ============== END OF LOAD BALANCING =============== 18546.7 SMD 812400 -16.0928 -9.64535 -2.58639 0 0 -55.4466 PRESSURE: 812400 -11492.2 -110.484 135.214 -110.484 -11305.3 -95.7281 145.468 -100.453 -13601.5 GPRESSURE: 812400 560.261 65.3271 187.163 106.489 836.975 89.6272 -34.2281 -10.4727 -1516.91 PRESSAVG: 812400 639.962 -88.1196 106.403 -88.1196 927.028 12.1807 114.637 6.13229 -1506.09 GPRESSAVG: 812400 636.202 -104.122 108.082 -90.1333 920.174 13.7276 111.986 4.18922 -1503.31 ENERGY: 812400 6430.4639 12347.9767 5018.6765 237.5249 -113217.4793 1169.5758 1.0591 0.0000 35048.9376 -52963.2647 307.0770 -88012.2023 -52782.4000 308.7730 -12132.9900 -39.8901 456513.2907 20.2994 17.6877 SMD 812500 -16.352 -9.63418 -2.46336 0 0 -98.5345 PRESSURE: 812500 -11616.8 -161.239 178.535 -161.239 -11216 -80.939 194.022 -82.7442 -14069.1 GPRESSURE: 812500 665.322 -335.818 -173.554 -75.181 833.825 -64.0272 35.779 -78.4841 -1493.26 PRESSAVG: 812500 631.542 -124.311 57.1959 -124.311 798.137 -22.8314 69.2116 -25.9368 -1437.57 GPRESSAVG: 812500 636.375 -110.137 53.7169 -124.277 792.363 -31.1508 68.6991 -20.21 -1440.7 ENERGY: 812500 6348.7808 12256.6580 5004.1435 261.2605 -113412.9067 1238.9435 1.1004 0.0000 35397.3800 -52904.6399 310.1298 -88302.0199 -52717.7254 309.7357 -12300.6269 1.9627 457800.5506 -2.6319 -3.9875 SMD 812600 -15.8654 -9.54632 -2.79729 0 -0 17.1244 PRESSURE: 812600 -12088.9 138.589 -84.175 138.589 -10982.1 -89.021 -74.6794 -86.3218 -14154.4 GPRESSURE: 812600 185.361 -82.7518 -65.3513 -172.716 979.085 -143.925 -14.881 -165.846 -1635.4 PRESSAVG: 812600 587.486 -78.9729 66.3205 -78.9729 919.35 -82.9123 76.3985 -81.6838 -1495.47 GPRESSAVG: 812600 585.001 -92.1589 77.1063 -71.4933 919.145 -81.7332 76.3094 -84.274 -1494.18 ENERGY: 812600 6476.3280 12210.8772 5038.1937 252.5002 -113484.5620 1321.0280 0.9434 0.0000 35407.1761 -52777.5153 310.2157 -88184.6914 -52592.8699 309.5109 -12408.4684 -156.9861 457796.7901 3.7879 3.3232 SMD 812700 -16.1696 -10.1023 -3.00121 0 -0 87.616 PRESSURE: 812700 -11737.5 -166.778 -83.9727 -166.778 -10680.3 -256.996 -79.9128 -258.572 -13437.4 GPRESSURE: 812700 562.242 -321.997 182.396 -132.461 1295.18 -224.744 61.0765 -205.02 -1327.22 PRESSAVG: 812700 516.637 -179.663 -7.01631 -179.663 879.488 -77.3418 -0.880015 -75.1966 -1380.69 GPRESSAVG: 812700 519.322 -167.264 -10.9251 -185.115 885.313 -67.6958 7.48844 -67.458 -1387.76 ENERGY: 812700 6420.0006 12271.8287 5017.3377 271.1579 -113275.1993 1253.9041 0.9112 0.0000 35266.4377 -52773.6214 308.9826 -88040.0591 -52587.6826 309.9057 -11951.7680 176.7328 457197.9602 5.1457 5.6263 SMD 812800 -16.2055 -10.0825 -2.90935 0 -0 55.359 PRESSURE: 812800 -11954.4 -573.941 34.3598 -573.941 -11150.6 165.46 36.3587 160.195 -14357.4 GPRESSURE: 812800 425.4 -231.467 -63.3505 -301.811 828.295 106.461 201.734 238.124 -1879.94 PRESSAVG: 812800 599.829 -231.95 96.2972 -231.95 804.163 -52.2077 100.581 -55.1457 -1489.02 GPRESSAVG: 812800 594.674 -224.275 95.2543 -219.368 799.641 -44.596 98.3156 -60.4643 -1482.68 ENERGY: 812800 6391.4401 12359.5210 5006.4106 259.2555 -113012.5543 960.4279 1.1147 0.0000 35224.8763 -52809.5082 308.6185 -88034.3845 -52629.1948 309.3248 -12487.4609 -208.7471 457157.0254 -28.3443 -29.4565 SMD 812900 -15.707 -10.063 -2.92554 0 -0 60.6331 PRESSURE: 812900 -12570.2 -506.487 267.255 -506.487 -11581.4 107.971 272.249 100.277 -13674.1 GPRESSURE: 812900 131.563 -402.522 350.142 -251.012 591.551 243.342 353.64 161.026 -1307.15 PRESSAVG: 812900 618.599 -258.891 153.594 -258.891 910.717 -23.881 157.696 -31.3375 -1354.06 GPRESSAVG: 812900 618.031 -263.376 155.02 -262.018 916.165 -31.2637 143.999 -35.5191 -1351.99 ENERGY: 812900 6470.2776 12161.5953 5023.7757 260.5084 -113269.4899 1168.7111 1.2916 0.0000 35309.3635 -52873.9668 309.3587 -88183.3303 -52686.5301 310.2168 -12608.5536 -194.6784 457033.1668 58.4176 60.7361 SMD 813000 -16.0311 -10.1197 -3.53272 0 -0 271.219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 813000 -11587.7 -230.783 -30.3774 -230.783 -11079.1 -167.223 -24.0096 -170.543 -13288.4 GPRESSURE: 813000 782.118 -154.213 -63.2534 -281.253 862.556 75.4709 225.969 -89.0996 -1439.92 PRESSAVG: 813000 375.991 -186.332 73.4748 -186.332 904.984 -52.1493 80.1896 -57.8673 -1294.79 GPRESSAVG: 813000 375.412 -192.589 72.8593 -196.32 900.228 -43.0764 87.8785 -65.3771 -1297.24 TIMING: 813000 CPU: 18553.9, 0.0227229/step Wall: 18553.9, 0.0227229/step, 32.7399 hours remaining, 176.097656 MB of memory 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 6332.9639 12344.8746 5005.5018 238.5585 -113411.1209 1260.5823 3.4559 0.0000 35317.8456 -52907.3384 309.4330 -88225.1840 -52722.3548 310.0807 -11985.0606 68.2506 456458.3932 -4.6047 -7.1988 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 -16.0618 -10.1468 -3.08657 0 -0 115.882 PRESSURE: 813100 -12035.6 17.6598 572.072 17.6598 -10956.1 299.186 585.039 292.951 -13256 GPRESSURE: 813100 390.918 -79.9319 412.562 -132.939 1148.92 301.009 557.665 375.008 -1320.78 PRESSAVG: 813100 447.878 -176.199 210.603 -176.199 903.85 6.3306 219.609 1.72192 -1351.37 GPRESSAVG: 813100 450.406 -178.507 207.018 -175.4 903.801 -9.16906 217.661 17.6045 -1359 ENERGY: 813100 6468.2220 12286.9809 4953.0368 257.1639 -113304.3526 1308.7395 3.5098 0.0000 35048.7712 -52977.9285 307.0755 -88026.6996 -52801.6966 309.1425 -12082.5582 73.0194 457130.6692 0.1194 -1.5963 SMD 813200 -15.9016 -9.87287 -2.62899 0 0 -43.4276 PRESSURE: 813200 -11591 -173.028 395.942 -173.028 -11408.9 -6.68885 409.018 -3.88321 -13743 GPRESSURE: 813200 619.116 -106.151 498.63 -79.9166 932.199 -16.6771 257.436 -7.01694 -1543.55 PRESSAVG: 813200 487.71 -255.835 135.449 -255.835 819.408 78.5012 148.537 74.6444 -1380.41 GPRESSAVG: 813200 488.933 -255.52 136.034 -246.793 820.998 84.441 154.259 64.1853 -1367.12 ENERGY: 813200 6360.7820 12344.5622 5003.5511 239.1685 -113580.5175 1489.0617 1.7418 0.0000 35189.7965 -52951.8536 308.3111 -88141.6501 -52768.8416 308.9822 -12247.6373 2.5874 456374.2063 -24.4320 -19.0614 SMD 813300 -15.7047 -10.1332 -2.92182 0 -0 57.9523 PRESSURE: 813300 -11269 -158.293 281.957 -158.293 -11135.6 79.6989 291.276 82.0934 -13621.9 GPRESSURE: 813300 863.645 -353.448 138.445 16.4204 1035.76 -23.608 194.729 -69.5435 -1299.28 PRESSAVG: 813300 516.672 -205.189 74.0008 -205.189 860.407 -39.4624 84.7474 -38.6048 -1390.37 GPRESSAVG: 813300 511.208 -200.827 80.6987 -208.093 854.652 -30.8198 88.7579 -32.1236 -1390.39 ENERGY: 813300 6401.2747 12224.8836 5028.9610 241.8214 -113518.5684 1492.7293 1.6954 0.0000 35188.0641 -52939.1388 308.2959 -88127.2029 -52761.8285 309.5626 -12008.8108 200.0429 456708.5391 -4.4318 -8.1766 SMD 813400 -15.5165 -10.272 -3.02969 0 -0 95.0777 PRESSURE: 813400 -11287.5 -167.961 233.988 -167.961 -11223.6 -33.1924 247.287 -34.6973 -13563.6 GPRESSURE: 813400 898.983 -82.4754 254.272 -38.922 1114.44 -52.2564 137.818 61.7523 -867.444 PRESSAVG: 813400 578.025 -170.5 142.207 -170.5 817.789 31.1317 152.792 34.1826 -1415.74 GPRESSAVG: 813400 572.743 -171.808 136.669 -175.672 820.028 28.7863 146.863 36.4825 -1422.14 ENERGY: 813400 6399.5360 12227.1796 5042.7740 261.7182 -113649.6376 1528.9163 1.8555 0.0000 35276.0754 -52911.5825 309.0670 -88187.6578 -52719.5004 309.3371 -12024.9281 381.9917 456599.8018 -6.6436 -9.7906 SMD 813500 -15.4628 -10.4935 -2.95101 0 -0 67.397 PRESSURE: 813500 -11321.9 -212.27 147.414 -212.27 -11251.2 -392.644 162.225 -401.436 -13619.1 GPRESSURE: 813500 675.131 -16.4401 178.281 -164.335 781.741 -273.059 160.464 -405.417 -1212.58 PRESSAVG: 813500 575.359 -138.859 35.3821 -138.859 725.836 -10.5344 48.7176 -14.0729 -1299.52 GPRESSAVG: 813500 582.314 -141.331 38.3816 -135.814 722.497 -19.3778 46.1128 -14.6011 -1292.21 ENERGY: 813500 6398.4477 12295.8813 5040.3794 237.6968 -113531.6334 1474.5510 1.5413 0.0000 35172.6611 -52910.4749 308.1610 -88083.1359 -52725.1810 309.6999 -12064.0651 81.4296 457515.4188 0.5589 4.2012 SMD 813600 -15.7642 -9.87681 -2.92321 0 -0 57.3944 PRESSURE: 813600 -11461.6 -160.525 -136.322 -160.525 -11842.8 -290.234 -122.822 -301.7 -13130.1 GPRESSURE: 813600 273.011 -120.615 -167.126 -162.139 437.944 -14.0212 -23.7774 -159.781 -1225.9 PRESSAVG: 813600 542.723 -80.2389 122.77 -80.2389 847.909 -122.001 138.73 -129.504 -1288.21 GPRESSAVG: 813600 536.197 -88.4212 125.538 -75.8507 852.732 -114.915 143.991 -126.021 -1295.46 ENERGY: 813600 6401.5089 12375.3436 5011.3395 238.5904 -113492.1623 1262.0527 1.4565 0.0000 35332.4115 -52869.4592 309.5606 -88201.8707 -52679.3252 309.3518 -12144.8158 -171.6469 457292.1235 34.1397 31.1570 SMD 813700 -15.8039 -9.76943 -2.71806 0 0 -14.2227 PRESSURE: 813700 -11302.5 -215.805 220.565 -215.805 -11139.1 -295.413 226.797 -301.874 -13160.8 GPRESSURE: 813700 446.102 -178.489 159.144 -240.362 707.782 -170.126 155.326 -87.0569 -909.343 PRESSAVG: 813700 601.041 -165.031 95.858 -165.031 735.44 -86.1827 102.428 -95.0849 -1296.58 GPRESSAVG: 813700 606.54 -166.893 99.4468 -162.075 737.962 -89.7458 90.6424 -102.164 -1303.1 ENERGY: 813700 6345.5881 12308.3443 5036.0302 250.9564 -113149.7890 1179.1455 1.3676 0.0000 35106.8160 -52921.5410 307.5841 -88028.3570 -52733.6027 308.9113 -11867.4773 81.5138 458193.7951 13.2989 13.7994 SMD 813800 -15.7364 -10.0465 -2.72079 0 0 -13.6222 PRESSURE: 813800 -11626.5 -288.349 185.816 -288.349 -11647.7 -208.38 186.912 -213.117 -13652.3 GPRESSURE: 813800 332.993 -426.183 88.8305 -113.379 383.297 -262.029 113.593 -221.55 -1624.97 PRESSAVG: 813800 549.679 -179.528 126.385 -179.528 746.252 -61.3512 132.436 -66.6444 -1349.92 GPRESSAVG: 813800 561.121 -173.237 121.069 -189.132 741.723 -55.6056 143.36 -65.5107 -1344.86 ENERGY: 813800 6434.9323 12253.7663 5030.6401 254.0872 -113314.4272 1224.8326 1.3489 0.0000 35189.1219 -52925.6979 308.3052 -88114.8198 -52745.3660 308.5566 -12308.8422 -302.8932 458648.7197 -17.9958 -14.0060 SMD 813900 -15.99 -9.73394 -2.67098 0 0 -31.2733 PRESSURE: 813900 -11418.4 -594.435 272.47 -594.435 -11813.2 148.682 273.132 145.47 -13630.3 GPRESSURE: 813900 657.089 -406.44 23.573 -532.564 586.125 36.3138 197.436 -90.0402 -1530.06 PRESSAVG: 813900 574.601 -221.561 181.975 -221.561 779.876 7.96821 182.12 7.27591 -1366.98 GPRESSAVG: 813900 573.987 -215.322 175.523 -218.256 783.389 4.80348 180.362 7.46979 -1367.6 ENERGY: 813900 6407.6313 12189.1339 5042.7673 249.1391 -113420.6842 1287.1209 1.0791 0.0000 35373.4508 -52870.3619 309.9202 -88243.8127 -52687.5859 309.9123 -12287.3027 -95.6148 457101.4421 -4.1687 -3.4064 SMD 814000 -16.1069 -9.28252 -2.34478 0 0 -144.942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 814000 -11534.7 -218.675 -103.884 -218.675 -11707.3 197.948 -100.013 192.003 -13994.5 GPRESSURE: 814000 735.034 6.31617 -119.921 -165.541 667.105 6.41375 -109.374 -11.8389 -1684.74 PRESSAVG: 814000 643.978 -171.602 -21.4857 -171.602 718.654 -90.0453 -19.5204 -97.1441 -1397.16 GPRESSAVG: 814000 639.551 -182.183 -14.0939 -173.005 719.129 -98.4574 -13.8529 -92.5547 -1391.54 TIMING: 814000 CPU: 18576.6, 0.0227128/step Wall: 18576.6, 0.0227128/step, 32.7191 hours remaining, 176.097656 MB of memory 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 6420.3378 12189.1891 4970.5335 236.1189 -113446.4782 1287.1853 0.8503 0.0000 35440.6462 -52901.6169 310.5089 -88342.2631 -52716.7255 310.1448 -12412.1457 -94.1999 457151.6764 -11.5097 -10.9548 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 -15.7696 -9.63299 -2.53741 0 0 -78.3701 PRESSURE: 814100 -11837.5 -48.6474 -133.783 -48.6474 -10996.1 10.8293 -129.679 14.2348 -12996 GPRESSURE: 814100 507.023 -18.5425 -148.29 -25.9968 986.182 -50.0782 -4.59045 -115.665 -896.798 PRESSAVG: 814100 490.799 -153.954 73.5985 -153.954 654.104 -4.18455 76.7356 -7.4999 -1138.82 GPRESSAVG: 814100 489.094 -151.028 63.4421 -163.524 650.347 6.48881 71.8193 -9.81951 -1146.57 ENERGY: 814100 6390.9965 12283.8662 5020.1284 251.6826 -113424.0390 1395.5328 0.9534 0.0000 35201.0960 -52879.7832 308.4101 -88080.8792 -52698.9366 309.3793 -11943.2347 198.8023 457855.2734 2.0271 -2.3768 SMD 814200 -15.8312 -9.79039 -2.83064 0 -0 23.1496 PRESSURE: 814200 -11335 -472.967 -242.871 -472.967 -11487.6 11.087 -244.461 10.8356 -12585.4 GPRESSURE: 814200 587.315 -402.94 -170.184 -397.91 572.661 63.616 -98.69 45.7085 -636.739 PRESSAVG: 814200 465.691 -172.197 6.61609 -172.197 638.332 110.868 7.22342 112.329 -1104.24 GPRESSAVG: 814200 465.463 -176.655 22.9629 -158.603 640.948 108.101 10.7624 110.468 -1107.08 ENERGY: 814200 6297.7226 12321.0077 5005.4586 242.1220 -113472.8700 1364.6180 2.1085 0.0000 35329.4853 -52910.3473 309.5350 -88239.8327 -52723.3468 308.9310 -11802.6867 174.4122 456754.0531 -0.0726 -0.2221 SMD 814300 -15.6076 -9.77208 -2.65888 0 0 -36.8659 PRESSURE: 814300 -11452.4 -0.0778119 26.9359 -0.0778119 -11374.9 -109.403 23.6854 -110.8 -13393.3 GPRESSURE: 814300 615.833 -43.6416 101.661 177.685 1028.08 -80.2362 -91.9996 218.501 -1365.76 PRESSAVG: 814300 420.345 -121.256 0.350536 -121.256 805.11 87.6302 0.387416 87.2845 -1253.53 GPRESSAVG: 814300 424.46 -108.422 -4.50908 -126.75 804.02 80.0844 1.22016 94.73 -1252.1 ENERGY: 814300 6436.2112 12185.7051 4992.1256 242.8263 -113411.5105 1263.6669 1.1260 0.0000 35427.6324 -52862.2170 310.3949 -88289.8494 -52678.7040 309.7878 -12073.5218 92.7182 457283.3565 -9.3590 -7.8748 SMD 814400 -15.0375 -9.98158 -2.40289 0 0 -126.142 PRESSURE: 814400 -11929.6 -213.84 61.535 -213.84 -11406.7 -177.417 66.8086 -179.662 -13195.9 GPRESSURE: 814400 520.248 -202.71 210.266 -199.361 713.493 -44.7991 50.8356 45.2874 -1211.74 PRESSAVG: 814400 511.669 -115.974 2.98017 -115.974 797.265 89.725 5.81004 85.862 -1311.9 GPRESSAVG: 814400 505.121 -124.494 -0.777881 -116.67 804.098 95.7403 -1.12862 76.7014 -1308.84 ENERGY: 814400 6433.7533 12164.3271 4984.9359 249.7677 -113206.0303 1293.2949 1.0541 0.0000 35257.3423 -52821.5551 308.9029 -88078.8974 -52642.9489 309.3279 -12177.4223 7.3324 457119.1477 -0.9879 0.1278 SMD 814500 -15.1469 -10.0791 -2.57081 0 0 -68.1567 PRESSURE: 814500 -12508.6 -88.3141 -95.3362 -88.3141 -11548.2 -222.297 -81.8977 -219.217 -13368.6 GPRESSURE: 814500 142.094 8.88218 -34.5507 -98.5938 363.224 -58.5076 -86.3249 -114.545 -1264.41 PRESSAVG: 814500 518.75 -299.797 62.3142 -299.797 719.71 32.01 72.1354 33.2423 -1271.33 GPRESSAVG: 814500 510.656 -296.306 58.2929 -286.955 720.224 26.9584 72.7606 37.9651 -1276.05 ENERGY: 814500 6360.7462 12299.9374 4942.7338 247.4667 -113178.1594 1138.4087 1.1825 0.0000 35297.7982 -52889.8858 309.2574 -88187.6840 -52703.0383 309.1078 -12475.1300 -253.0319 457661.3772 -10.9555 -15.0572 SMD 814600 -15.8362 -9.96554 -3.05341 0 -0 99.151 PRESSURE: 814600 -11585.6 -350.884 146.453 -350.884 -11351.5 -8.10961 148.936 -13.9207 -13516.1 GPRESSURE: 814600 939.843 -162.282 186.698 -241.071 821.396 160.518 290.241 105.274 -1376.46 PRESSAVG: 814600 513.287 -171.062 7.02685 -171.062 773.029 117.522 15.2334 115.768 -1346.37 GPRESSAVG: 814600 527.27 -174.547 12.7523 -178.314 765.144 127.817 18.8645 107.202 -1348.8 ENERGY: 814600 6424.1261 12177.1831 5017.1515 240.6060 -113465.1310 1422.2238 0.3028 0.0000 35272.6417 -52910.8960 309.0369 -88183.5377 -52726.0299 309.1278 -12151.0940 128.2581 455871.3007 -20.0178 -18.7965 SMD 814700 -16.1016 -10.1723 -3.09894 0 -0 114.618 PRESSURE: 814700 -11641.9 -286.837 -40.2259 -286.837 -11377.3 209.378 -40.6738 204.226 -13838 GPRESSURE: 814700 353.715 -81.1833 127.051 -230.467 557.351 -1.83144 56.0747 100.627 -1636.45 PRESSAVG: 814700 667.296 -205.095 128.839 -205.095 695.313 119.737 128.291 112.738 -1390.9 GPRESSAVG: 814700 659.058 -202.274 136.852 -206.17 704.275 118.328 130.263 117.808 -1388.23 ENERGY: 814700 6437.8747 12249.3332 4958.6989 233.3891 -112937.4824 1088.9337 0.2952 0.0000 35115.4542 -52853.5035 307.6598 -87968.9577 -52662.3480 308.9175 -12285.7561 -241.7950 457249.1157 -9.4313 -8.2980 SMD 814800 -15.8895 -10.3103 -2.77272 0 -0 0.944337 PRESSURE: 814800 -12084.7 -221.947 -38.9171 -221.947 -11471.5 134.741 -37.223 132.623 -13800.5 GPRESSURE: 814800 375.383 120.654 122.952 -117.025 520.286 -76.7087 194.88 -143.872 -1699.32 PRESSAVG: 814800 707.546 -108.876 119.11 -108.876 805.603 119.643 118.325 116.413 -1396.6 GPRESSAVG: 814800 705.906 -109.284 104.736 -105.242 806.374 113.38 120.223 121.723 -1398.48 ENERGY: 814800 6480.2980 12295.5089 5001.4344 247.4442 -113130.6532 1085.4389 1.5801 0.0000 35199.5612 -52819.3874 308.3967 -88018.9487 -52636.4043 309.7831 -12452.2500 -267.8848 457257.8316 38.8499 37.9339 SMD 814900 -15.8875 -9.85209 -2.82341 0 -0 18.2072 PRESSURE: 814900 -11692.4 -410.948 81.1736 -410.948 -11431 73.2441 86.0975 65.6113 -13818.7 GPRESSURE: 814900 620.951 -360.287 62.373 -413.976 826.355 29.5343 351.901 41.1034 -1637.8 PRESSAVG: 814900 500.384 -125.076 58.0705 -125.076 806.763 79.473 61.0782 73.2363 -1255.91 GPRESSAVG: 814900 519.43 -123.876 71.7563 -123.679 789.379 73.9818 51.2615 72.9072 -1254.14 ENERGY: 814900 6501.8152 12339.6226 4934.5709 240.9884 -113167.9530 1088.1075 2.9840 0.0000 35222.1073 -52837.7570 308.5942 -88059.8643 -52658.3700 309.9003 -12314.0485 -63.4988 456218.1665 17.0775 18.2226 SMD 815000 -15.8923 -9.67221 -2.64301 0 0 -44.8098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 815000 -11865.7 -132.508 -231.321 -132.508 -11905.9 -204.614 -222.174 -210.808 -13280 GPRESSURE: 815000 260.966 -100.077 -205.88 -98.7767 166.056 118.12 -171.737 -138.501 -1268.74 PRESSAVG: 815000 518.379 -147.735 98.6045 -147.735 738.325 -26.3915 103.947 -35.4182 -1248.99 GPRESSAVG: 815000 500.748 -150.126 91.1576 -154.854 749.406 -9.72179 111.123 -36.2817 -1247.89 TIMING: 815000 CPU: 18599.3, 0.0226926/step Wall: 18599.3, 0.0226926/step, 32.6836 hours remaining, 176.097656 MB of memory 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 6462.0042 12255.0680 4951.6174 265.4669 -113530.7350 1324.5857 1.9753 0.0000 35411.6715 -52858.3459 310.2550 -88270.0174 -52666.2463 310.5025 -12350.5724 -280.5729 456665.5952 2.5729 0.7555 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 -16.2077 -9.94844 -2.67593 0 0 -33.7233 PRESSURE: 815100 -11826.4 119.896 233.827 119.896 -11298.7 -113.603 245.445 -101.579 -12951.1 GPRESSURE: 815100 541.147 11.1096 263.082 42.064 835.724 6.73244 43.5697 -203.618 -1147.08 PRESSAVG: 815100 536.332 -118.39 10.8983 -118.39 687.307 -69.5689 20.6527 -67.4092 -1236.48 GPRESSAVG: 815100 541.298 -121.772 4.68464 -131.907 687.038 -76.9178 10.5135 -62.6356 -1238.81 ENERGY: 815100 6448.8177 12358.0926 5023.5702 251.0179 -113688.6970 1557.7950 2.1337 0.0000 35137.8162 -52909.4537 307.8557 -88047.2699 -52728.6308 310.1707 -12025.4244 76.5976 456913.6297 -4.2790 -3.4902 SMD 815200 -16.6709 -10.0325 -2.90104 0 -0 44.1333 PRESSURE: 815200 -11622.2 57.8439 69.3099 57.8439 -11557.7 -81.9133 79.8175 -78.2791 -13132.1 GPRESSURE: 815200 850.695 13.3492 -1.8718 -27.5855 639.761 -0.434065 27.3347 -189.674 -1098.55 PRESSAVG: 815200 589.56 -107.418 -17.1174 -107.418 609.629 -0.998903 -6.82485 4.94298 -1152.53 GPRESSAVG: 815200 591.457 -112.381 -16.1595 -94.8397 609.36 2.00426 8.08504 -9.58423 -1152.74 ENERGY: 815200 6412.8252 12391.5703 4981.3777 254.4856 -113465.9766 1249.2447 1.3239 0.0000 35222.4430 -52952.7061 308.5971 -88175.1491 -52764.7770 309.8106 -12104.0224 130.6348 456327.0596 15.5541 16.0256 SMD 815300 -16.4751 -10.2443 -2.39557 0 0 -131.812 PRESSURE: 815300 -11533.9 86.0567 -44.5093 86.0567 -11712.8 -93.5452 -35.8511 -97.0093 -12659 GPRESSURE: 815300 692.829 -134.941 67.2284 -281.901 635.007 -52.2578 -111.733 -204.043 -660.469 PRESSAVG: 815300 635.182 -38.4812 73.112 -38.4812 585.372 -115.137 79.7197 -116.789 -1250.04 GPRESSAVG: 815300 638.48 -37.0659 78.4479 -40.1131 582.66 -116.217 76.039 -112.316 -1243.59 ENERGY: 815300 6503.2862 12313.2436 4932.5296 269.5465 -113522.3341 1372.4199 0.7289 0.0000 35191.5013 -52939.0782 308.3260 -88130.5795 -52759.4350 309.7950 -11968.5734 222.4557 456126.8116 -9.8292 -7.4824 SMD 815400 -15.9097 -9.8562 -2.06457 0 0 -247.147 PRESSURE: 815400 -11906.3 -415.415 94.1698 -415.415 -11308.8 55.219 108.282 52.2838 -13238.4 GPRESSURE: 815400 375.28 -494.027 167.436 -213.296 723.289 150.952 186.813 58.7654 -1278.9 PRESSAVG: 815400 570.048 -113.824 40.0399 -113.824 685.2 -60.2152 51.6663 -63.8949 -1261.59 GPRESSAVG: 815400 565.922 -106.14 39.4143 -117.537 686.333 -66.2311 49.1918 -49.9499 -1267.64 ENERGY: 815400 6486.9162 12255.8857 4959.4464 261.1517 -113260.3380 1169.0756 0.6263 0.0000 35240.7091 -52886.5270 308.7572 -88127.2361 -52703.7131 309.6040 -12151.1500 -60.1119 456645.3955 -2.1146 -5.1291 SMD 815500 -15.6749 -9.92064 -2.50439 0 0 -94.704 PRESSURE: 815500 -11594.7 31.4801 76.3907 31.4801 -11586 -101.601 81.7401 -98.914 -13621.7 GPRESSURE: 815500 597.132 -111 209.213 -93.1138 513.998 -15.0718 219.483 -27.556 -1664.01 PRESSAVG: 815500 566.938 -41.1665 77.4329 -41.1665 839.252 -86.8891 87.7632 -89.253 -1364.15 GPRESSAVG: 815500 563.128 -48.2054 73.0633 -38.4545 842.301 -78.7513 80.5142 -98.3433 -1368.86 ENERGY: 815500 6436.1135 12275.4414 5020.9646 252.8722 -113072.9632 988.6072 0.4940 0.0000 35150.8163 -52947.6541 307.9696 -88098.4704 -52764.1829 308.9747 -12267.4756 -184.2921 456373.7329 14.0147 12.1893 SMD 815600 -15.7848 -10.1782 -2.93655 0 -0 55.0809 PRESSURE: 815600 -11149 -29.9068 112.679 -29.9068 -11234.3 -140.71 113.671 -123.533 -13712.3 GPRESSURE: 815600 763.615 57.1468 77.7774 -150.809 594.361 -24.6805 189.053 -83.2963 -1611.03 PRESSAVG: 815600 544.698 -46.8613 42.8562 -46.8613 752.536 1.24506 45.1142 9.33989 -1340.87 GPRESSAVG: 815600 547.792 -49.8509 50.8456 -48.8595 748.293 -2.41972 57.2511 3.97344 -1337.08 ENERGY: 815600 6397.1571 12229.2978 5061.1094 247.8385 -113227.5410 1209.2665 0.9835 0.0000 35134.0775 -52947.8107 307.8229 -88081.8882 -52763.8281 308.4402 -12031.8340 -84.3516 456398.0113 -14.5467 -13.6658 SMD 815700 -15.6069 -9.66353 -2.77486 0 0 -1.43726 PRESSURE: 815700 -12121.4 165.98 -13.9728 165.98 -11705.5 28.0444 -3.80945 50.8385 -13335.8 GPRESSURE: 815700 -17.1125 -1.31827 99.0519 -1.04927 445.617 182.864 -133.826 229.327 -1602.67 PRESSAVG: 815700 583.605 -145.441 71.3567 -145.441 677.359 -89.956 73.2232 -72.5924 -1235.83 GPRESSAVG: 815700 587.927 -140.784 73.2164 -144.289 672.889 -94.1211 62.7086 -74.493 -1231.65 ENERGY: 815700 6430.8824 12165.2622 5025.5425 234.5650 -113162.7912 1034.0109 1.8046 0.0000 35310.1803 -52960.5433 309.3658 -88270.7236 -52775.1459 309.6059 -12387.5467 -391.3894 457251.7738 8.3785 9.7212 SMD 815800 -16.0253 -9.694 -2.54448 0 0 -81.8189 PRESSURE: 815800 -11390.8 -292.07 -280.516 -292.07 -11164.9 11.2435 -257.986 28.2073 -13304.3 GPRESSURE: 815800 1026.31 -528.807 -362.733 -198.745 837.976 141.932 -85.9193 35.3988 -1479.99 PRESSAVG: 815800 695.322 -134.672 68.5285 -134.672 623.067 52.6185 86.0314 72.4718 -1304.83 GPRESSAVG: 815800 696.691 -127.42 64.3801 -142.654 630.697 51.4652 85.4815 84.9527 -1308.21 ENERGY: 815800 6440.8127 12243.7872 4996.8900 249.4883 -113392.5374 1248.8611 3.0702 0.0000 35256.8645 -52952.7635 308.8987 -88209.6280 -52769.3346 309.7516 -11953.3139 128.0989 456412.4894 4.5196 6.3930 SMD 815900 -15.7353 -9.8465 -2.56177 0 0 -76.1604 PRESSURE: 815900 -11547.9 10.6368 -165.385 10.6368 -11780.7 56.7267 -138.526 67.4714 -13504.9 GPRESSURE: 815900 964.52 -67.836 -168.839 -84.5328 242.181 -86.9958 -112.179 -12.938 -1598.99 PRESSAVG: 815900 646.288 -137.165 131.493 -137.165 643.5 9.59946 156.633 24.6563 -1309.71 GPRESSAVG: 815900 643.645 -137.55 127.914 -120.353 645.64 18.4757 165.542 6.72744 -1306.82 ENERGY: 815900 6292.8045 12292.2566 4963.4979 236.3742 -113210.5962 1147.9001 5.4617 0.0000 35329.8428 -52942.4584 309.5381 -88272.3011 -52746.0156 309.2724 -12277.8350 -130.7629 457615.8883 -6.6423 -5.8462 SMD 816000 -15.6769 -9.74519 -2.67255 0 0 -38.0226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 816000 -11221.4 -258.503 138.227 -258.503 -11550.2 -277.98 163.852 -273.445 -13123.3 GPRESSURE: 816000 888.485 41.9678 242.936 -118.395 785.956 -121.035 311.64 -290.703 -1235.6 PRESSAVG: 816000 622.257 -48.0369 -14.4724 -48.0369 693.485 -42.8486 9.45015 -35.9628 -1294.55 GPRESSAVG: 816000 628.481 -50.5065 -20.5013 -53.5859 687.359 -45.9192 1.2114 -32.4302 -1297.86 TIMING: 816000 CPU: 18622.1, 0.0228193/step Wall: 18622.1, 0.0228193/step, 32.8598 hours remaining, 176.097656 MB of memory 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 6390.7825 12275.2775 4999.9224 225.4012 -113293.9771 1250.7309 4.5195 0.0000 35163.0086 -52984.3345 308.0764 -88147.3432 -52804.6622 308.3790 -11964.9788 146.2797 457095.6775 7.0641 5.9927 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 -15.961 -9.63106 -2.55267 0 0 -80.0165 PRESSURE: 816100 -11613.4 -494.974 -314.973 -494.974 -11375.5 450.11 -303.251 461.878 -13469.4 GPRESSURE: 816100 806.381 -243.336 -83.4783 -188.539 602.135 205.409 -92.6568 257.202 -1460.36 PRESSAVG: 816100 599.927 -22.4928 -35.7151 -22.4928 715.583 -9.30474 -18.3695 -2.40313 -1350.65 GPRESSAVG: 816100 583.715 -27.2635 -29.767 -12.0152 719.675 -4.37519 -15.6736 4.53084 -1343.55 ENERGY: 816100 6391.9754 12309.2361 4991.1722 231.3356 -113107.9062 1228.2334 2.1411 0.0000 35045.0436 -52908.7690 307.0429 -87953.8126 -52725.7817 308.6422 -12152.7606 -17.2817 456306.4922 -11.7123 -13.3879 SMD 816200 -16.0272 -9.74067 -3.16608 0 -0 132.733 PRESSURE: 816200 -11570.8 -118.869 111.515 -118.869 -11181.1 122.811 127.933 128.569 -13028.5 GPRESSURE: 816200 794.588 -172.397 195.909 -140.415 932.812 -14.1162 99.2407 -4.9468 -1180.16 PRESSAVG: 816200 548.266 -100.613 21.46 -100.613 658.178 73.3487 35.1152 82.8159 -1242.05 GPRESSAVG: 816200 563.462 -103.112 32.1774 -107.383 654.008 70.9474 39.016 83.3679 -1246.35 ENERGY: 816200 6371.8487 12252.3315 4988.6718 248.1587 -113483.3583 1434.7445 2.6312 0.0000 35274.2719 -52910.7001 309.0512 -88184.9720 -52723.1040 309.4432 -11926.8048 182.4138 456062.8713 -11.8695 -9.6281 LDB: ============= START OF LOAD BALANCING ============== 18635.4 LDB: ============== END OF LOAD BALANCING =============== 18635.4 SMD 816300 -16.109 -10.4936 -3.3224 0 -0 186.69 PRESSURE: 816300 -11996.4 -233.889 27.8218 -233.889 -11658.5 11.9607 38.2009 18.5887 -13168.8 GPRESSURE: 816300 341.803 -65.106 106.528 -342.575 659.21 -188.21 -33.9398 -8.81897 -1164.36 PRESSAVG: 816300 617.787 -148.271 19.071 -148.271 653.543 -66.6541 32.4273 -62.7502 -1200.77 GPRESSAVG: 816300 619.464 -156.187 19.1396 -153.51 662.447 -64.5293 23.112 -66.3802 -1201.52 ENERGY: 816300 6339.3415 12233.6700 5009.1833 241.8094 -113296.4749 1130.8219 2.0623 0.0000 35570.9777 -52768.6088 311.6508 -88339.5865 -52588.4718 309.9103 -12274.5886 -54.4484 456639.8447 23.5211 26.7975 LDB: ============= START OF LOAD BALANCING ============== 18637.7 LDB: TIME 18637.7 LOAD: AVG 1.5585 MAX 1.61811 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28062 LDB: TIME 18637.7 LOAD: AVG 1.5585 MAX 1.61811 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28062 LDB: ============== END OF LOAD BALANCING =============== 18637.7 SMD 816400 -15.6733 -10.4786 -2.9964 0 -0 73.0921 PRESSURE: 816400 -12167.6 -440.989 414.755 -440.989 -11994.4 -134.039 426.791 -121.739 -13325.9 GPRESSURE: 816400 51.295 -295.365 241.163 -340.602 274.166 -122.101 253.333 -77.2655 -1355.81 PRESSAVG: 816400 586.808 -252.742 112.577 -252.742 603.72 14.7532 123.785 24.546 -1209.09 GPRESSAVG: 816400 582.457 -236.906 106.508 -254.94 601.758 8.01452 131.711 28.0713 -1207.16 ENERGY: 816400 6475.7785 12181.9222 4950.2924 252.5407 -112954.4465 1069.3765 1.9453 0.0000 35192.8775 -52829.7135 308.3381 -88022.5910 -52649.6319 310.1014 -12495.9491 -343.4505 457602.1553 -6.1889 -7.6487 SMD 816500 -15.5926 -10.2026 -2.60642 0 0 -62.7326 PRESSURE: 816500 -11878.7 -506.055 162.226 -506.055 -11510 38.7249 172.632 44.6525 -13568.8 GPRESSURE: 816500 550.047 -240.823 24.6129 -377.469 802.02 4.05237 195.061 -103.42 -1331.29 PRESSAVG: 816500 609.29 -195.079 15.5448 -195.079 708.429 -38.3269 25.3366 -29.1774 -1227.04 GPRESSAVG: 816500 607.594 -192.682 28.7295 -184.24 703.608 -37.7071 20.875 -38.922 -1221.26 ENERGY: 816500 6343.0527 12226.0793 5041.5003 248.9966 -112949.1195 1056.9917 1.0207 0.0000 35242.7828 -52788.6954 308.7753 -88031.4782 -52606.3336 309.7358 -12319.1588 6.9257 457865.8438 30.2269 29.9805 SMD 816600 -16.0785 -10.1738 -2.71812 0 0 -24.2758 PRESSURE: 816600 -11338.7 -540.592 -268.201 -540.592 -11534.7 154.878 -259.314 156.531 -13728.3 GPRESSURE: 816600 787.023 -254.502 -109.763 -258.498 869.803 -74.8529 -172.748 -101.749 -1565.98 PRESSAVG: 816600 630.893 -277.608 -7.27177 -277.608 684.102 12.3423 1.49603 14.4515 -1340.46 GPRESSAVG: 816600 635.042 -283.509 -20.6989 -270.108 683.666 17.6868 4.0633 21.7672 -1349.57 ENERGY: 816600 6367.1464 12315.0679 5032.4624 221.3423 -113284.5476 1282.7673 0.8563 0.0000 35220.5981 -52844.3070 308.5810 -88064.9051 -52663.3137 309.0634 -12200.5824 30.2816 457141.7439 -8.4882 -10.2870 SMD 816700 -16.3877 -10.3659 -2.91531 0 -0 43.88 PRESSURE: 816700 -11677.4 -474.363 -157.179 -474.363 -11589.7 241.853 -148.66 248.656 -13082.4 GPRESSURE: 816700 582.63 -208.351 -9.03786 -365.465 710.645 109.441 -105.571 96.9023 -1092.7 PRESSAVG: 816700 546.021 -177.038 -38.5256 -177.038 715.924 -1.40605 -29.0951 2.47923 -1268.44 GPRESSAVG: 816700 545 -178.156 -39.2928 -192.952 720.045 -1.87561 -24.3233 8.10043 -1268.89 ENERGY: 816700 6372.6894 12366.1450 4995.3023 253.8027 -113208.3546 1192.8947 1.3330 0.0000 35214.7712 -52811.4162 308.5299 -88026.1875 -52624.9375 310.0388 -12116.5048 66.8586 457526.2061 -2.1637 -1.2833 SMD 816800 -16.2296 -9.88098 -2.92836 0 -0 48.0659 PRESSURE: 816800 -11886.1 -491.672 253.45 -491.672 -12014.3 -61.1268 267.19 -60.4092 -13560.7 GPRESSURE: 816800 419.584 -364.96 232.034 -331.647 425.996 -130.868 197.481 -148.653 -1280.32 PRESSAVG: 816800 596.71 -185.469 68.6684 -185.469 812.406 -75.031 79.2862 -72.4696 -1366.88 GPRESSAVG: 816800 603.839 -175.415 69.2841 -186.919 797.977 -70.1988 87.5665 -79.247 -1353.46 ENERGY: 816800 6362.0604 12400.7361 5012.3915 239.9278 -113269.5624 1156.0722 2.5659 0.0000 35259.0738 -52836.7346 308.9181 -88095.8085 -52640.4723 309.3637 -12487.0312 -144.9136 457178.0589 14.0788 16.1188 SMD 816900 -16.4942 -10.1826 -2.76603 0 0 -8.67293 PRESSURE: 816900 -11475.9 -360.522 -17.4977 -360.522 -11475.5 -120.814 0.730337 -118.741 -13556.6 GPRESSURE: 816900 658.018 -191.423 123.228 -188.669 694.849 -136.536 55.5314 30.1137 -1353.03 PRESSAVG: 816900 649.552 -115.969 126.326 -115.969 772.757 -32.8937 142.472 -30.9656 -1441.6 GPRESSAVG: 816900 639.511 -124.19 126.64 -114.58 775.918 -35.8312 136.864 -32.8828 -1444.22 ENERGY: 816900 6338.4238 12215.6664 5043.5006 240.8245 -113204.0658 1216.7665 2.2279 0.0000 35303.0105 -52843.6455 309.3030 -88146.6560 -52660.5081 309.9015 -12169.3662 -0.0538 455806.8921 -6.4288 -9.5968 SMD 817000 -16.2572 -10.6007 -2.42503 0 0 -127.485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 817000 -11535.3 50.8517 -297.104 50.8517 -10608.8 -247.256 -270.958 -243.666 -13397.7 GPRESSURE: 817000 646.099 61.3593 -187.719 -204.291 1048.43 -227.914 -5.15758 -77.2937 -1173.86 PRESSAVG: 817000 586.215 -209.824 33.3721 -209.824 831.747 -29.529 56.1489 -25.7228 -1400.03 GPRESSAVG: 817000 590.013 -207.966 47.1775 -206.005 828.764 -31.6164 45.4595 -29.8172 -1410.11 TIMING: 817000 CPU: 18644.9, 0.0227627/step Wall: 18644.9, 0.0227627/step, 32.772 hours remaining, 176.097656 MB of memory 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 6394.1453 12249.9018 5053.7796 258.8455 -113099.3596 1189.8937 3.5273 0.0000 35085.0260 -52864.2404 307.3932 -87949.2664 -52678.3637 308.7402 -11847.2582 173.5550 456660.9863 5.9764 2.8875 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 -15.781 -9.92214 -2.83836 0 -0 15.7577 PRESSURE: 817100 -11350.4 39.9335 -241.46 39.9335 -10997.5 -69.0614 -219.993 -63.4286 -13481.6 GPRESSURE: 817100 738.428 -84.7545 -214.312 12.824 746.034 -144.21 -77.8161 55.9015 -1172.05 PRESSAVG: 817100 525.899 -105.241 78.058 -105.241 731.427 -1.74864 101.721 4.90785 -1343.54 GPRESSAVG: 817100 526.668 -112.708 69.0703 -109.086 734.07 -9.62687 113.606 12.1229 -1337.25 ENERGY: 817100 6273.4031 12259.1839 5028.1005 253.7640 -113164.4128 1265.3970 3.4516 0.0000 35200.5976 -52880.5150 308.4057 -88081.1127 -52696.0757 308.8028 -11943.1745 104.1377 455917.2596 -28.7367 -25.5041 SMD 817200 -15.6088 -10.2426 -2.8444 0 -0 17.5084 PRESSURE: 817200 -11386.8 -335.556 -126.132 -335.556 -11171.1 -215.409 -92.9016 -216.293 -13784.1 GPRESSURE: 817200 472.63 -67.4231 -9.6868 93.4735 659.618 -320.228 -94.773 -247.191 -1650.42 PRESSAVG: 817200 618.323 -144.917 40.0723 -144.917 766.958 -24.6553 64.1313 -22.6377 -1458.15 GPRESSAVG: 817200 614.866 -140.49 47.9393 -144.582 774.598 -12.2012 59.969 -23.5598 -1455.44 ENERGY: 817200 6306.7125 12259.3302 5017.1387 255.6358 -113185.0297 1192.0054 4.8215 0.0000 35171.7278 -52977.6580 308.1528 -88149.3857 -52789.8272 309.1705 -12113.9845 -172.7248 456621.4223 -24.2904 -21.9929 SMD 817300 -15.8952 -9.75974 -2.99457 0 -0 69.3299 PRESSURE: 817300 -11374.2 -360.311 260.221 -360.311 -11953.7 -13.7369 288.624 -18.3221 -14049.1 GPRESSURE: 817300 505.076 -216.96 292.837 -143.046 465.388 147.916 421.946 -96.8232 -1782.5 PRESSAVG: 817300 604.335 -190.897 93.7455 -190.897 712.022 36.5395 125.475 35.3415 -1294.36 GPRESSAVG: 817300 599.063 -185.133 82.2503 -185.127 719.728 23.7151 121.547 25.145 -1298.7 ENERGY: 817300 6351.4526 12215.9535 5041.7574 259.1759 -113525.8143 1373.5541 3.7213 0.0000 35296.9152 -52983.2843 309.2496 -88280.1995 -52795.6414 309.2662 -12459.0057 -270.6795 456531.4384 7.3320 6.6987 SMD 817400 -16.2345 -10.0183 -3.04642 0 -0 86.9941 PRESSURE: 817400 -11528.4 -83.7862 -87.8663 -83.7862 -11668.2 -328.222 -70.489 -332.871 -13849.5 GPRESSURE: 817400 359.782 -389.245 -26.116 -110.653 577.205 -97.1658 110.186 -110.673 -1383.26 PRESSAVG: 817400 701.536 -131.897 72.7044 -131.897 636.091 -103.442 96.4828 -108.177 -1420.35 GPRESSAVG: 817400 707.289 -135.716 77.7625 -133.303 626.068 -94.9302 101.204 -93.0419 -1417.89 ENERGY: 817400 6261.7022 12267.0590 5006.7324 257.2775 -113155.4732 1191.3835 1.7790 0.0000 35226.3662 -52943.1734 308.6315 -88169.5396 -52752.2235 309.1389 -12348.7327 -148.7563 457148.5881 -27.5750 -28.1774 SMD 817500 -15.7326 -10.1628 -2.98923 0 -0 66.7789 PRESSURE: 817500 -10992.9 -7.09393 362.276 -7.09393 -11393.8 268.342 368.967 272.149 -13447.6 GPRESSURE: 817500 786.12 -160.507 121.005 -420.934 963.122 262.14 268.444 265.664 -1183.96 PRESSAVG: 817500 729.258 -100.335 10.9789 -100.335 663.91 33.1545 22.8144 32.0728 -1365.71 GPRESSAVG: 817500 733.776 -101.005 9.50611 -99.1614 667.595 32.1589 25.1203 18.9666 -1368.5 ENERGY: 817500 6213.1610 12297.3346 5020.7823 252.6543 -113295.9368 1314.2673 1.2938 0.0000 35261.9549 -52934.4887 308.9433 -88196.4436 -52743.0827 308.7908 -11944.7937 188.4269 457922.3113 9.1531 10.9557 SMD 817600 -15.6801 -9.8813 -2.96327 0 -0 57.4154 PRESSURE: 817600 -10972.6 19.4828 189.844 19.4828 -12271.4 -429.402 193.905 -424.574 -13139.6 GPRESSURE: 817600 850.044 -239.159 -68.2403 73.5497 498.702 -346.354 5.42757 -232.1 -991.656 PRESSAVG: 817600 756.941 -121.106 52.9343 -121.106 585.912 105.601 59.0417 109.264 -1335.59 GPRESSAVG: 817600 747.569 -124.728 59.558 -126.033 585.648 100.84 40.0718 119.043 -1338.09 ENERGY: 817600 6372.4997 12222.0280 5033.7840 250.5680 -113594.9336 1592.9766 0.9202 0.0000 35145.2912 -52976.8659 307.9212 -88122.1570 -52788.8088 308.9126 -12127.8756 119.0300 457413.8022 2.4194 -1.6247 SMD 817700 -16.2098 -9.68299 -2.91196 0 -0 39.2418 PRESSURE: 817700 -11675.7 -182.833 284.173 -182.833 -11900.4 39.7385 293.179 38.8204 -13536.1 GPRESSURE: 817700 485.064 -18.0958 -7.16788 -22.1839 271.324 -31.4328 163.036 -1.53121 -1468.56 PRESSAVG: 817700 829.863 -44.9217 16.5978 -44.9217 570.285 -31.5048 21.6611 -28.8536 -1417.98 GPRESSAVG: 817700 834.216 -32.9343 4.70297 -43.6669 568.62 -36.1011 32.5641 -28.0795 -1417.39 ENERGY: 817700 6265.8058 12247.4121 5016.1766 238.3323 -113362.2146 1389.8426 1.0949 0.0000 35224.8620 -52978.6882 308.6183 -88203.5502 -52780.6145 308.3999 -12370.7454 -237.3897 458530.1372 -5.9452 -4.8525 SMD 817800 -16.2845 -9.82465 -2.6822 0 0 -40.9225 PRESSURE: 817800 -11055.4 -105.274 -146.526 -105.274 -11111 -24.2299 -131.74 -23.8983 -12888.6 GPRESSURE: 817800 888.938 -68.0817 -137.463 -58.5271 1025.21 -193.883 -181.218 -123.796 -1045.71 PRESSAVG: 817800 723.796 -18.79 18.6024 -18.79 567.826 41.1243 32.5379 40.3913 -1318.24 GPRESSAVG: 817800 721.247 -25.3274 25.4187 -8.29326 557.804 46.2706 29.6821 27.3856 -1309.86 ENERGY: 817800 6274.2365 12259.7009 5005.6600 241.7570 -113561.5611 1442.3706 2.8496 0.0000 35296.9542 -53038.0322 309.2500 -88334.9864 -52847.9886 308.6537 -11685.0093 289.4791 458060.2911 -8.8724 -10.2691 SMD 817900 -16.1465 -9.91229 -3.16913 0 -0 127.888 PRESSURE: 817900 -11953.5 74.7339 245.431 74.7339 -11230.6 366.18 258.462 352.289 -13203.4 GPRESSURE: 817900 601.234 35.5983 65.9605 -160.569 667 276.738 323.111 277.804 -1329.94 PRESSAVG: 817900 645.731 -70.1735 134.868 -70.1735 593.307 116 151.219 105.925 -1312.66 GPRESSAVG: 817900 650.093 -85.1656 138.382 -74.6183 597.083 118.982 158.228 111.094 -1327.44 ENERGY: 817900 6365.7927 12266.5533 5023.9211 248.6812 -113496.1791 1290.5758 3.9482 0.0000 35302.9911 -52993.7158 309.3029 -88296.7069 -52813.1205 309.6495 -12129.1723 -20.5672 457051.3479 -24.5423 -26.7533 SMD 818000 -15.8622 -10.1551 -3.09354 0 -0 101.279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 818000 -11810 -563.194 36.7628 -563.194 -11479.6 254.283 40.6487 249.861 -13547.2 GPRESSURE: 818000 428.318 -421.838 35.0715 -271.944 514.996 177.391 17.7605 189.349 -1545.03 PRESSAVG: 818000 647.326 -89.0501 13.8867 -89.0501 649.868 95.8287 23.0104 90.6975 -1213.51 GPRESSAVG: 818000 640.912 -75.7557 8.12696 -82.0397 659.484 92.3906 26.3001 96.4029 -1203.93 TIMING: 818000 CPU: 18667.7, 0.0228329/step Wall: 18667.7, 0.0228329/step, 32.8667 hours remaining, 176.097656 MB of memory 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 6394.9826 12170.1133 5022.2473 250.9859 -113349.5112 1264.2821 1.0884 0.0000 35174.3466 -53071.4650 308.1757 -88245.8116 -52887.6747 308.6425 -12278.9302 -200.5729 457754.2365 27.8956 32.1564 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 -16.0182 -10.1372 -2.75348 0 0 -17.2044 PRESSURE: 818100 -11437.6 28.9215 43.5468 28.9215 -11303.4 766.959 58.2726 767.136 -13302.1 GPRESSURE: 818100 628.634 1.63163 18.242 94.7629 726.779 530.309 163.115 479.324 -1337.34 PRESSAVG: 818100 639.185 -179.149 25.7681 -179.149 711.877 171.435 36.2962 168.947 -1299.82 GPRESSAVG: 818100 636.828 -183.21 26.3136 -177.621 707.196 171.994 32.6303 161.508 -1302.7 ENERGY: 818100 6338.4816 12194.9449 4983.9007 256.8942 -113341.6311 1328.3454 1.1774 0.0000 35143.0375 -53094.8494 307.9014 -88237.8869 -52909.5174 307.8183 -12014.3441 6.0227 459010.0055 17.0791 13.7738 SMD 818200 -16.078 -9.99989 -2.65267 0 0 -52.5729 PRESSURE: 818200 -11531.5 -302.305 -389.12 -302.305 -11734.4 357.716 -381.348 353.642 -13941.9 GPRESSURE: 818200 354.14 -206.759 -185.676 -271.169 195.003 411.446 -267.31 179.763 -1876.96 PRESSAVG: 818200 598.053 -164.836 -25.8957 -164.836 709.708 55.5486 -12.5577 52.116 -1220.41 GPRESSAVG: 818200 597.995 -161.196 -26.6494 -176.721 705.055 67.9563 -17.5164 48.8662 -1213.44 ENERGY: 818200 6334.3516 12274.7754 5021.9443 243.6832 -113253.1605 1140.7549 1.2675 0.0000 35189.3833 -53047.0003 308.3075 -88236.3835 -52858.5717 308.2940 -12402.5881 -442.6041 459409.7417 29.1184 29.8693 SMD 818300 -15.0343 -10.1518 -3.07493 0 -0 93.7737 PRESSURE: 818300 -10550.4 -402.581 -105.786 -402.581 -10559.2 -25.3472 -101.662 -30.4454 -12688.4 GPRESSURE: 818300 1426.35 -331.712 -39.4449 -267.055 1402.87 100.542 -52.1879 -124.67 -721.942 PRESSAVG: 818300 472.104 -72.4754 -105.818 -72.4754 685.453 48.1445 -97.9865 45.6834 -1242.35 GPRESSAVG: 818300 490.772 -69.1256 -107.16 -76.0521 692.668 36.8073 -99.9534 53.3081 -1256.05 ENERGY: 818300 6272.4354 12291.0504 4993.9007 255.5361 -113466.5394 1622.6641 0.7215 0.0000 34997.8582 -53032.3730 306.6295 -88030.2312 -52851.7398 308.2616 -11265.9848 702.4267 458252.5296 -28.2643 -24.2024 SMD 818400 -14.9516 -10.7779 -3.21362 0 -0 141.604 PRESSURE: 818400 -11247.9 78.8534 60.9079 78.8534 -11278.3 116.59 62.7926 105.857 -13037 GPRESSURE: 818400 961.819 116.489 -7.95728 190.18 870.624 187.901 -92.13 196.557 -873.678 PRESSAVG: 818400 601.843 -46.1082 -50.5028 -46.1082 702.311 -73.5354 -44.6076 -82.4026 -1287.39 GPRESSAVG: 818400 595.084 -45.2721 -56.1864 -43.2461 692.3 -70.7099 -39.6911 -79.2323 -1275.69 ENERGY: 818400 6411.2639 12118.5792 5003.7680 257.4257 -113504.7021 1477.3072 0.6600 0.0000 35100.1166 -53135.5814 307.5254 -88235.6980 -52957.3078 307.4177 -11854.4218 319.5885 457736.2921 5.5877 3.8979 SMD 818500 -15.1862 -10.7147 -2.91914 0 -0 38.9571 PRESSURE: 818500 -11778.9 -315.346 -353.155 -315.346 -12026.3 -58.6817 -344.413 -63.6713 -13421 GPRESSURE: 818500 483.995 -198.624 -292.544 -303.849 444.272 40.8693 -200.354 -157.891 -1246.01 PRESSAVG: 818500 740.255 5.8771 -101.091 5.8771 592.394 -0.322817 -96.3235 -7.77573 -1259.29 GPRESSAVG: 818500 736.309 2.01756 -97.2462 9.06961 614.62 -8.23255 -93.5359 -11.0621 -1265.65 ENERGY: 818500 6357.2932 12327.1140 5039.0351 279.6815 -113514.8942 1353.1288 0.9697 0.0000 35001.0348 -53156.6371 306.6573 -88157.6719 -52975.9531 308.1534 -12408.7503 -105.9131 457836.6793 24.4536 28.4251 SMD 818600 -15.9037 -9.91717 -2.98812 0 -0 62.5742 PRESSURE: 818600 -11645.8 110.737 -350.468 110.737 -12089.5 -205.718 -333.395 -221.961 -13457.3 GPRESSURE: 818600 714.961 -18.4499 -283.737 75.0301 368.424 -122.097 -191.557 33.9443 -1081.86 PRESSAVG: 818600 800.859 -2.36765 -139.641 -2.36765 497.789 -95.6475 -125.127 -106.352 -1342.55 GPRESSAVG: 818600 802.893 -10.9908 -139.197 -8.16446 494.108 -93.9805 -126.336 -101.528 -1349.27 ENERGY: 818600 6349.7827 12214.5942 4975.8261 240.2423 -113459.7515 1284.5272 3.1696 0.0000 35231.1084 -53160.5009 308.6731 -88391.6093 -52966.9146 307.7747 -12397.5096 0.5072 457606.4430 -14.6340 -17.4221 SMD 818700 -16.1727 -9.797 -2.85921 0 -0 17.4421 PRESSURE: 818700 -11653.7 -394.987 -235.489 -394.987 -11734.5 -240.23 -220.8 -258.922 -13463.7 GPRESSURE: 818700 712.635 -354.305 -92.6753 -505.173 842.37 -86.5049 -132.888 -190.206 -1233.29 PRESSAVG: 818700 768.103 -86.3098 -170.205 -86.3098 668.544 -119.192 -155.084 -141.085 -1361.9 GPRESSAVG: 818700 756.554 -82.1474 -170.92 -81.0904 652.555 -108.768 -154.132 -144.342 -1352.81 ENERGY: 818700 6381.7319 12366.9236 5041.3464 236.9568 -113674.4018 1424.1098 3.3290 0.0000 35043.2799 -53176.7244 307.0274 -88220.0043 -52995.6850 307.8677 -12283.9544 107.2374 457153.8616 24.9169 18.7658 SMD 818800 -16.2147 -9.86584 -2.71097 0 0 -34.4041 PRESSURE: 818800 -11596.3 -37.3729 -433.505 -37.3729 -11586.8 -219.808 -416.787 -239.105 -13383.6 GPRESSURE: 818800 462.771 113.179 -280.202 6.78018 496.793 -219.409 -214.789 -253 -1713.73 PRESSAVG: 818800 730.979 -91.7455 -109.161 -91.7455 594.34 -134.381 -92.746 -150.456 -1435.08 GPRESSAVG: 818800 735.987 -88.5711 -100.551 -92.5722 597.991 -145.513 -89.8567 -151.224 -1447.72 ENERGY: 818800 6350.8981 12252.2952 5040.9863 258.1265 -113227.3970 1048.2179 1.9119 0.0000 35120.4998 -53154.4613 307.7040 -88274.9611 -52972.3917 308.0311 -12188.8929 -251.3876 457316.6053 -36.5871 -37.9153 SMD 818900 -16.1613 -9.68166 -2.75619 0 0 -19.0391 PRESSURE: 818900 -10469.7 -222.865 -12.0985 -222.865 -11422.8 30.1442 3.31262 -0.0961992 -13306.7 GPRESSURE: 818900 1162.51 -176.505 109.017 -144.241 794.742 -49.9752 155.474 97.9848 -1329.25 PRESSAVG: 818900 775.642 -171.595 -33.381 -171.595 704.817 -148.339 -18.0402 -173.211 -1461.22 GPRESSAVG: 818900 778.95 -164.534 -44.027 -172.573 704.103 -144.369 -15.5447 -178.159 -1452.54 ENERGY: 818900 6323.3432 12251.0553 5051.1330 240.3005 -113105.4168 1060.9982 3.8219 0.0000 34989.0707 -53185.6940 306.5525 -88174.7648 -53000.2523 308.1055 -11733.0647 209.3326 457083.8157 6.4137 10.1708 SMD 819000 -15.9789 -9.48291 -2.78995 0 0 -7.65974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 819000 -11769.9 -258.892 -10.481 -258.892 -11657.9 -163.657 9.5743 -192.115 -14264 GPRESSURE: 819000 266.068 -132.861 228.449 -230.052 407.862 40.9088 120.421 -157.945 -1883.41 PRESSAVG: 819000 735.155 -135.06 41.0124 -135.06 686.399 -94.4206 56.9228 -122.892 -1375.85 GPRESSAVG: 819000 730.579 -144.825 45.1726 -142.666 686.656 -86.1441 56.7659 -126.016 -1366.3 TIMING: 819000 CPU: 18690.5, 0.0228004/step Wall: 18690.5, 0.0228004/step, 32.8136 hours remaining, 176.097656 MB of memory 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 6321.9647 12248.0157 5007.1869 247.8032 -113365.6195 1203.2387 2.9923 0.0000 35136.2255 -53198.1924 307.8418 -88334.4179 -53008.4440 307.8322 -12563.9502 -403.1600 457221.6659 15.2353 16.9781 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 -15.6339 -10.0405 -2.7688 0 0 -15.3546 PRESSURE: 819100 -11337.6 -391.63 -107.412 -391.63 -11439.6 -259.191 -87.3042 -280.723 -13286.7 GPRESSURE: 819100 608.883 -8.00398 95.7234 -144.299 992.034 -22.9127 -64.2079 -250.656 -1027.73 PRESSAVG: 819100 692.232 -161.081 10.0308 -161.081 664.381 -119.465 30.4592 -144.529 -1343.15 GPRESSAVG: 819100 690.934 -157.299 12.637 -160.417 674.841 -123.044 28.2591 -135.329 -1350.73 ENERGY: 819100 6292.6869 12176.3045 4992.3938 264.4752 -113664.3413 1494.7507 3.3974 0.0000 35274.4576 -53165.8751 309.0529 -88440.3328 -52976.0356 308.6731 -12021.2978 191.0616 456477.8998 4.4861 5.0159 SMD 819200 -15.2505 -9.47321 -3.42371 0 -0 211.81 PRESSURE: 819200 -10952.1 -11.5336 -321.993 -11.5336 -11654.1 41.3096 -314.006 14.6931 -13383.8 GPRESSURE: 819200 864.882 101.68 -164.953 -52.7066 520.572 -24.5317 -96.3315 -14.6539 -1189.58 PRESSAVG: 819200 670.926 -21.5347 -52.3182 -21.5347 665.679 -23.6698 -37.2742 -47.8738 -1315.21 GPRESSAVG: 819200 680.902 -12.947 -65.0285 -18.6637 663.023 -25.4517 -40.1282 -43.2561 -1315.3 ENERGY: 819200 6311.5715 12247.6137 5024.0268 268.3134 -113344.2640 1220.2860 2.5763 0.0000 35093.8958 -53175.9805 307.4709 -88269.8763 -52989.5768 308.6920 -11996.7028 65.2916 456542.2975 7.1304 9.5424 SMD 819300 -15.7569 -10.0288 -2.99549 0 -0 62.703 PRESSURE: 819300 -11701.5 -739.29 -75.7155 -739.29 -11573.8 249.628 -66.2073 222.196 -14027.8 GPRESSURE: 819300 489.041 -480.299 49.1211 -353.538 683.613 28.9869 -53.7632 -117.106 -1444.13 PRESSAVG: 819300 713.796 -162.786 -124.204 -162.786 653.628 1.35411 -115.098 -25.1022 -1347.39 GPRESSAVG: 819300 707.908 -165.703 -111.868 -168.343 653.088 2.98832 -123.052 -35.5745 -1343.44 ENERGY: 819300 6453.6950 12301.8782 4980.8249 249.8574 -113522.1574 1410.8843 3.7740 0.0000 35078.8218 -53042.4217 307.3388 -88121.2436 -52861.1185 308.8517 -12434.3718 -90.4930 456696.2384 6.6785 5.8511 SMD 819400 -15.9269 -9.39245 -2.63447 0 0 -63.0618 PRESSURE: 819400 -11393.2 -301.197 211.09 -301.197 -11462.3 -141.691 224.484 -163.633 -13217.8 GPRESSURE: 819400 983.793 -97.2059 243.336 -310.905 1199.72 -131.152 147.778 -460.743 -847.747 PRESSAVG: 819400 606.413 -232.159 -88.3343 -232.159 690.332 137.647 -75.3971 117.608 -1273.21 GPRESSAVG: 819400 600.548 -237.416 -91.136 -226.751 682.431 118.706 -76.3076 115.743 -1276.95 ENERGY: 819400 6339.1982 12161.2769 4938.5345 263.4334 -113373.8503 1338.0892 2.1576 0.0000 35314.0351 -53017.1254 309.3996 -88331.1605 -52836.4555 308.6139 -12024.4568 445.2551 456634.9561 7.8456 2.0090 SMD 819500 -16.3439 -9.57359 -2.59995 0 0 -75.4028 PRESSURE: 819500 -11684.6 -34.3419 -213.379 -34.3419 -11814.9 -28.1657 -191.736 -47.0172 -13942.3 GPRESSURE: 819500 360.941 -104.81 -188.877 -5.52973 607.027 -97.918 -196.788 -14.8558 -1552.71 PRESSAVG: 819500 624.768 -116.567 -65.1637 -116.567 755.574 60.7239 -47.0022 40.4571 -1358.5 GPRESSAVG: 819500 619.513 -114.365 -60.7476 -120.378 750.161 75.0767 -39.7651 55.1192 -1357.73 ENERGY: 819500 6292.0515 12255.6575 5002.4612 246.0963 -113329.5632 1270.9305 2.9644 0.0000 35205.0525 -53054.3493 308.4448 -88259.4018 -52864.2871 307.7832 -12480.6149 -194.9135 457963.4564 7.2812 3.9819 SMD 819600 -16.2676 -9.81412 -2.75693 0 0 -21.2169 PRESSURE: 819600 -11583.1 -256.079 163.212 -256.079 -11871.8 -29.8916 181.099 -40.3638 -14108 GPRESSURE: 819600 165.41 -62.6807 -5.12496 68.1174 251.511 -63.6301 281.146 -170.632 -1867.57 PRESSAVG: 819600 618.251 -39.222 -103.039 -39.222 593.937 10.2591 -82.7867 -3.25527 -1235.18 GPRESSAVG: 819600 622.834 -35.9358 -109.801 -35.1735 599.272 6.896 -79.4718 -4.90566 -1240.8 ENERGY: 819600 6333.9983 12232.9276 5023.0478 259.0754 -113152.5521 1059.9536 2.0647 0.0000 35167.8042 -53073.6805 308.1184 -88241.4846 -52886.3341 308.5965 -12520.9765 -483.5491 458585.3415 -7.6630 -6.2320 SMD 819700 -15.8592 -9.41908 -3.17793 0 -0 124.69 PRESSURE: 819700 -11529 -87.184 -156.698 -87.184 -11246.8 -15.0848 -142.902 -27.4597 -13550.5 GPRESSURE: 819700 568.142 89.1652 -151.658 66.3825 810.187 -90.373 -195.667 -23.2851 -1378.05 PRESSAVG: 819700 711.14 -175.072 -5.38374 -175.072 666.096 -54.8277 10.8318 -61.4771 -1402.39 GPRESSAVG: 819700 713.436 -171.183 -3.13516 -167.092 668.824 -51.448 5.67706 -72.8326 -1400.97 ENERGY: 819700 6327.7054 12326.5538 5028.6085 244.3101 -113570.1370 1400.6674 2.7224 0.0000 35168.6066 -53070.9628 308.1255 -88239.5695 -52887.6295 308.5250 -12108.7696 0.0939 457636.0548 -8.3828 -6.2379 SMD 819800 -16.0875 -9.74404 -3.70386 0 -0 307.048 PRESSURE: 819800 -11180.5 -163.152 -191.748 -163.152 -11401.7 32.7538 -178.462 15.1549 -12992.9 GPRESSURE: 819800 701.607 -32.3553 -155.071 -25.3113 599.709 141.466 -120.353 -17.1951 -1266.63 PRESSAVG: 819800 640.819 -118.718 -109.11 -118.718 705.571 11.2681 -92.751 -5.22736 -1283.63 GPRESSAVG: 819800 641.914 -125.038 -116.891 -117.207 706.917 11.6312 -100.057 0.203596 -1280.01 ENERGY: 819800 6319.4076 12225.3960 4977.3417 234.9766 -113526.1179 1398.3833 2.6488 0.0000 35290.6182 -53077.3456 309.1944 -88367.9638 -52896.1429 309.1039 -11858.3926 11.5630 457629.8884 20.9191 22.9398 SMD 819900 -15.8571 -9.98443 -2.87414 0 -0 18.4622 PRESSURE: 819900 -11547.4 -181.567 -150.127 -181.567 -11783.8 -196.629 -140.632 -219.132 -13372.6 GPRESSURE: 819900 542.369 -172.211 -216.601 -326.239 379.015 -45.6844 -130.513 56.1924 -1777.95 PRESSAVG: 819900 661.435 -234.866 -69.1502 -234.866 600.425 15.116 -57.4462 -6.11563 -1313.41 GPRESSAVG: 819900 659.874 -242.967 -57.8872 -233.26 603.455 10.4867 -46.3269 -0.211405 -1310.21 ENERGY: 819900 6392.3049 12226.4495 4929.7825 247.1251 -113111.3844 1130.0059 2.1188 0.0000 35042.1627 -53141.4349 307.0176 -88183.5976 -52954.8693 308.6118 -12234.6204 -285.5204 458701.4186 -17.1827 -15.6268 SMDTITLE: TS CURRENT_POSITION FORCE SMD 820000 -15.9023 -9.26416 -2.52089 0 0 -104.603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 820000 -12225.6 -39.8989 244.666 -39.8989 -12118.2 78.9443 250.662 52.6891 -13425.5 GPRESSURE: 820000 186.208 -168.347 121.357 -115.687 334.313 47.8394 -43.0426 -121.847 -1191.73 PRESSAVG: 820000 624.309 -89.4404 21.4432 -89.4404 589.453 -32.8716 28.8765 -60.1365 -1142.74 GPRESSAVG: 820000 627.599 -74.764 15.3632 -101.276 589.532 -34.6904 16.2132 -59.7755 -1136.3 TIMING: 820000 CPU: 18713.3, 0.0227316/step Wall: 18713.3, 0.0227316/step, 32.7082 hours remaining, 176.097656 MB of memory 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 6341.7099 12287.3545 4985.2735 255.8988 -113468.5882 1267.3769 1.6986 0.0000 35196.4717 -53132.8044 308.3696 -88329.2761 -52947.7917 308.0595 -12589.7951 -223.7350 457885.6419 23.6755 26.9427 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 -15.9813 -9.95705 -2.27533 0 0 -190.258 PRESSURE: 820100 -11386.3 -299.967 -58.5375 -299.967 -11642.1 -72.177 -56.3421 -76.8555 -13149.6 GPRESSURE: 820100 1018.17 -52.9515 39.6234 -118.272 790.565 27.7761 51.5601 -72.7757 -613.755 PRESSAVG: 820100 599.156 -119.531 25.3467 -119.531 586.483 -7.57538 30.9762 -23.776 -1207.94 GPRESSAVG: 820100 602.885 -119.528 20.3543 -113.844 585.647 -2.85906 49.4961 -35.2829 -1212.73 ENERGY: 820100 6341.3440 12182.1370 5015.7338 261.9884 -113402.6006 1320.8797 1.0296 0.0000 35172.8856 -53106.6024 308.1629 -88279.4880 -52913.7471 308.6522 -12059.3421 398.3259 457329.2701 -7.4348 -8.0643 SMD 820200 -16.2832 -9.71665 -2.67167 0 0 -52.9198 PRESSURE: 820200 -11238.7 -174.137 -222.968 -174.137 -11231.9 11.6096 -224.459 11.1441 -12575.7 GPRESSURE: 820200 782.637 -60.0124 113.737 -47.9149 1191.54 90.4685 -66.7597 66.7055 -439.863 PRESSAVG: 820200 541.222 -163.532 -53.9297 -163.532 633.312 -98.2344 -50.5297 -100.969 -1213.6 GPRESSAVG: 820200 539.902 -170.866 -49.9926 -158.918 624.913 -93.0516 -50.5901 -94.8967 -1213.55 ENERGY: 820200 6243.3640 12179.9263 5045.7474 243.3175 -113666.7174 1596.7604 2.6945 0.0000 35168.3444 -53186.5629 308.1232 -88354.9073 -53002.9898 308.6233 -11682.0913 511.4365 456727.9334 -13.0213 -16.2453 LDB: ============= START OF LOAD BALANCING ============== 18726.5 LDB: ============== END OF LOAD BALANCING =============== 18726.5 SMD 820300 -15.3667 -10.03 -2.54924 0 0 -95.796 PRESSURE: 820300 -12174 -94.7092 285.646 -94.7092 -12070.8 -194.542 288.847 -202.08 -13849.5 GPRESSURE: 820300 -33.2736 -212.118 140.871 -171.93 416.462 -13.0783 133.976 -94.6259 -1592.48 PRESSAVG: 820300 570.85 12.0469 -10.5742 12.0469 810.277 -68.9231 -9.51255 -73.1347 -1285.72 GPRESSAVG: 820300 567.04 14.1168 -9.83739 -2.47765 817.908 -74.153 -21.9054 -67.0567 -1289.83 ENERGY: 820300 6423.5025 12199.5301 5012.5652 253.7069 -113277.0317 1136.0507 1.0786 0.0000 34933.4076 -53317.1901 306.0648 -88250.5977 -53135.5398 308.8792 -12698.0961 -403.0974 456247.2456 31.8024 31.7055 LDB: ============= START OF LOAD BALANCING ============== 18728.8 LDB: TIME 18728.8 LOAD: AVG 1.56467 MAX 1.63057 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28576 LDB: TIME 18728.8 LOAD: AVG 1.56467 MAX 1.63057 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28576 LDB: ============== END OF LOAD BALANCING =============== 18728.8 SMD 820400 -15.1804 -10.3001 -2.86825 0 -0 14.678 PRESSURE: 820400 -11177.9 -157.558 202.763 -157.558 -11631.4 -229.829 202.889 -238.56 -13233.7 GPRESSURE: 820400 869.696 -200.455 173.811 -202.323 700.777 -88.4836 160.868 101.088 -1171.01 PRESSAVG: 820400 480.233 -166.609 -27.0177 -166.609 751.022 -57.8839 -24.0816 -67.2662 -1180.77 GPRESSAVG: 820400 485.902 -167.877 -24.2502 -158.447 742.147 -49.1499 -30.5282 -74.8884 -1178.12 ENERGY: 820400 6300.9311 12309.8790 4951.3130 230.5587 -113299.0923 1233.2115 0.7702 0.0000 34973.5106 -53298.9182 306.4161 -88272.4287 -53116.8745 308.0183 -12014.3424 133.1529 456327.8479 16.8272 16.6422 SMD 820500 -15.3953 -10.096 -3.25734 0 -0 149.499 PRESSURE: 820500 -11277.4 -286.409 348.02 -286.409 -11774.7 75.3373 348.58 71.5176 -12605.4 GPRESSURE: 820500 742.313 -145.879 249.89 -148.179 583.827 206.964 210.513 45.6847 -921.099 PRESSAVG: 820500 529.895 -101.634 77.511 -101.634 658.706 33.5095 76.7955 23.0614 -1218.29 GPRESSAVG: 820500 517.549 -107.26 66.3145 -95.5743 664.326 24.7494 88.0802 13.9094 -1223.96 ENERGY: 820500 6273.6308 12302.2629 4960.2303 266.9246 -113105.9236 958.2772 0.9998 0.0000 35022.6871 -53320.9109 306.8470 -88343.5980 -53134.0399 307.2020 -11885.8010 135.0137 456979.2440 -9.8962 -14.0279 SMD 820600 -15.8392 -10.0796 -3.33823 0 -0 177.252 PRESSURE: 820600 -11865.8 -200.164 134.492 -200.164 -11761.6 242.612 136.62 242.935 -13235.2 GPRESSURE: 820600 446.577 -302.274 94.218 -220.581 613.165 256.136 -260.411 166.881 -1386.24 PRESSAVG: 820600 444.286 -152.63 68.9501 -152.63 713.669 75.4918 71.337 73.9188 -1134.59 GPRESSAVG: 820600 459.961 -150.626 72.9714 -156.27 704.056 76.3316 60.9187 76.4355 -1130.31 ENERGY: 820600 6322.1307 12272.8330 4960.7299 264.6969 -113372.5016 1276.6779 1.4781 0.0000 34980.3711 -53293.5839 306.4763 -88273.9550 -53105.9330 307.0611 -12287.5446 -108.8341 456341.3255 7.7893 11.2364 SMD 820700 -15.5451 -10.063 -2.76968 0 0 -20.6073 PRESSURE: 820700 -11221.9 -235.925 61.8372 -235.925 -11486.5 -84.1218 72.1353 -82.3778 -13093.9 GPRESSURE: 820700 650.676 -337.385 -70.671 -264.344 568.447 -217.451 -150.289 -90.154 -1180.69 PRESSAVG: 820700 623.612 -205.196 18.8372 -205.196 681.638 53.0459 27.2047 54.256 -1241.04 GPRESSAVG: 820700 623.015 -207.686 28.1642 -211.379 686.662 53.2946 27.8498 57.5058 -1242.43 ENERGY: 820700 6145.2554 12127.4589 5006.2427 214.8736 -113313.0226 1053.4160 1.4834 0.0000 35471.6090 -53292.6838 310.7802 -88764.2927 -53099.0891 308.4533 -11934.1026 12.8112 457017.8397 21.4039 22.4145 SMD 820800 -15.6938 -9.77848 -2.74305 0 0 -30.2047 PRESSURE: 820800 -11880.7 -254.672 192.381 -254.672 -11774.9 153.022 198.614 145.706 -13866.5 GPRESSURE: 820800 312.244 55.3864 30.6013 -158.744 509.282 -37.0728 162.615 -112.439 -1566.89 PRESSAVG: 820800 590.425 -124.106 -47.3026 -124.106 636.352 92.3467 -37.7527 86.7725 -1350.68 GPRESSAVG: 820800 589.833 -118.169 -58.3884 -121.707 642.814 89.1579 -29.3134 90.2 -1351.2 ENERGY: 820800 6327.3544 12166.1033 4971.6395 255.8856 -113460.0964 1313.7324 2.3795 0.0000 35173.7328 -53249.2690 308.1704 -88423.0018 -53065.7980 307.7681 -12507.3804 -248.4541 456436.8787 -41.2998 -39.5176 SMD 820900 -15.5391 -10.1266 -2.57766 0 0 -88.0103 PRESSURE: 820900 -11264.5 -222.625 81.3557 -222.625 -11339.8 23.5188 86.7439 17.9279 -13157.2 GPRESSURE: 820900 942.802 -17.3832 126.67 -208.716 770.759 -39.532 -53.7392 -144.962 -967.528 PRESSAVG: 820900 674.37 -61.6374 10.0791 -61.6374 680.282 89.1281 14.3099 84.5092 -1387.46 GPRESSAVG: 820900 661.574 -62.8654 10.3046 -49.0603 677.216 90.3464 19.6235 79.4331 -1382.03 ENERGY: 820900 6416.0372 12117.7376 5000.0887 263.5409 -113160.2142 1243.9422 1.2209 0.0000 34968.1544 -53149.4922 306.3692 -88117.6467 -52971.7388 307.5515 -11920.5042 248.6775 457464.3610 -10.9361 -14.4128 SMD 821000 -15.3837 -9.58667 -3.02374 0 -0 66.6099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 821000 -11700.7 35.1451 23.8278 35.1451 -11904.3 149.909 29.982 136.174 -13495.9 GPRESSURE: 821000 382.647 1.3205 -53.4051 -17.0398 52.9414 26.7247 -2.43905 101.642 -1569.17 PRESSAVG: 821000 707.06 -118.598 15.1953 -118.598 576.323 51.8953 21.4339 42.7599 -1253.74 GPRESSAVG: 821000 717.583 -119.446 11.4935 -132.435 574.525 63.5089 18.3597 39.6882 -1260.52 TIMING: 821000 CPU: 18736.2, 0.0229032/step Wall: 18736.2, 0.0229032/step, 32.9489 hours remaining, 176.097656 MB of memory 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 6464.6143 12198.2047 4948.3812 254.5803 -113253.6902 1138.0775 1.6765 0.0000 35115.8837 -53132.2720 307.6635 -88248.1557 -52946.0128 307.8434 -12366.9712 -377.8598 457041.3504 9.8797 10.5286 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 -15.5023 -10.086 -2.92524 0 -0 32.0447 PRESSURE: 821100 -11358.9 -169.683 292.289 -169.683 -11433 24.0109 298.694 12.381 -12743.7 GPRESSURE: 821100 603.153 -286.124 215.749 -68.8466 577.146 -69.9253 122.801 -173.33 -671.743 PRESSAVG: 821100 608.002 -186.913 49.995 -186.913 583.452 113.902 57.6182 100.22 -1170.32 GPRESSAVG: 821100 604.545 -189.253 60.7896 -196.428 584.413 95.1205 54.4385 116.923 -1172.44 ENERGY: 821100 6366.2223 12232.5506 4993.7427 271.8642 -113322.4930 1202.7634 1.6098 0.0000 35144.4469 -53109.2930 307.9138 -88253.7399 -52923.7549 307.7364 -11845.2028 169.5190 455603.4670 7.0444 5.5047 SMD 821200 -15.5369 -9.6042 -2.47247 0 0 -125.593 PRESSURE: 821200 -11300.9 -216.859 170.818 -216.859 -11547.8 89.2389 177.45 81.4516 -13166.4 GPRESSURE: 821200 981.71 -190.66 136.813 -81.7836 920.644 85.5731 139.585 -31.4083 -788.767 PRESSAVG: 821200 729.113 -144.728 -65.7833 -144.728 533.23 120.643 -60.0185 111.597 -1137.76 GPRESSAVG: 821200 724.676 -142.128 -64.4094 -131.993 539.122 136.446 -57.9833 92.0024 -1136.2 ENERGY: 821200 6328.9706 12276.6353 4932.1207 246.6339 -113517.3218 1419.7014 2.3403 0.0000 35158.3449 -53152.5746 308.0356 -88310.9196 -52973.8071 308.2269 -12005.0508 371.1954 455537.1008 41.5267 42.5325 SMD 821300 -15.9607 -9.67185 -2.40626 0 0 -148.944 PRESSURE: 821300 -11780.5 -332.042 -125.774 -332.042 -11697.9 8.87265 -117.91 4.97918 -13417.2 GPRESSURE: 821300 521.905 -307.003 -9.70622 -213.085 264.328 17.7516 126.794 39.0058 -1215.98 PRESSAVG: 821300 675.745 -190.174 -106.439 -190.174 560.922 180.028 -97.2997 173.047 -1116.98 GPRESSAVG: 821300 682.599 -195.115 -114.746 -184.766 555.957 168.227 -95.2255 182.944 -1121.83 ENERGY: 821300 6472.7993 12109.9392 5045.3260 254.1912 -113032.5598 1003.0671 1.0360 0.0000 34932.3568 -53213.8443 306.0556 -88146.2011 -53034.8539 307.8934 -12298.5213 -143.2485 455842.3049 39.8972 38.9077 SMD 821400 -15.8117 -9.42113 -2.75299 0 0 -28.8369 PRESSURE: 821400 -10519 -119.939 -364.99 -119.939 -11356.8 -106.635 -355.593 -112.902 -13452.5 GPRESSURE: 821400 1367.07 -60.0937 -246.401 -131.681 912.459 -163.133 -237.872 -305.404 -1188.23 PRESSAVG: 821400 671.385 -147.757 -139.475 -147.757 541.289 23.7598 -131.837 18.19 -1224.4 GPRESSAVG: 821400 671.193 -148.358 -131.081 -165.532 535.118 30.4032 -125.277 18.6398 -1220.81 ENERGY: 821400 6378.4369 12205.6710 5004.9230 250.1853 -113248.8099 1227.7271 0.8293 0.0000 35119.7822 -53061.2552 307.6977 -88181.0373 -52877.6729 307.6525 -11776.1007 363.7650 455603.4240 -3.9091 -4.8337 SMD 821500 -15.4689 -9.92537 -2.59591 0 0 -83.7523 PRESSURE: 821500 -11318.6 -219.694 -48.3077 -219.694 -12126.4 275.819 -26.9721 262.062 -13369.7 GPRESSURE: 821500 599.993 -173.477 53.8233 -178.242 46.8573 -47.8027 -146.598 31.002 -1366.92 PRESSAVG: 821500 688.606 -196.463 -96.6257 -196.463 581.312 -1.29574 -83.4765 -15.1313 -1290.49 GPRESSAVG: 821500 692.828 -187.665 -96.3214 -188.68 582.862 -0.769078 -93.8111 -18.7313 -1284.6 ENERGY: 821500 6256.8220 12286.5988 4949.8326 244.7618 -112964.6760 965.1108 2.7773 0.0000 35174.3024 -53084.4703 308.1754 -88258.7727 -52892.0885 308.1556 -12271.5854 -240.0234 456864.6226 -6.8576 -2.9685 SMD 821600 -15.692 -9.82653 -3.10185 0 -0 91.6603 PRESSURE: 821600 -12027 -212.689 -219.146 -212.689 -11216.7 40.784 -196.775 39.4956 -14072.9 GPRESSURE: 821600 63.0331 -1.13975 -112.764 -212.944 667.32 103.347 -4.00564 -110.315 -1797.37 PRESSAVG: 821600 562.35 -134.521 -5.40307 -134.521 668.231 -25.4722 16.5614 -34.3298 -1302.45 GPRESSAVG: 821600 567.058 -141.736 -19.7041 -136.411 667.486 -27.0798 27.363 -32.0617 -1311.19 ENERGY: 821600 6406.3773 12183.1017 5010.9025 242.6385 -113084.1738 932.1775 2.4058 0.0000 35149.0877 -53157.4830 307.9544 -88306.5707 -52975.2338 308.1378 -12438.8705 -355.6708 457542.0336 -23.9572 -25.5486 SMD 821700 -16.134 -9.96408 -3.22495 0 -0 134.078 PRESSURE: 821700 -11438.3 -311.575 111.138 -311.575 -11140 -186.645 127.135 -187.606 -13851 GPRESSURE: 821700 647.113 -121.19 335.873 -205.928 549.261 -352.01 172.127 -258.406 -1497.71 PRESSAVG: 821700 631.109 -117.106 14.5838 -117.106 719.648 -2.21381 32.7248 -2.47248 -1362.21 GPRESSAVG: 821700 615.716 -115.471 24.7318 -111.795 725.137 4.3045 32.7572 3.56838 -1351.49 ENERGY: 821700 6356.6038 12383.9780 5001.4352 260.6436 -113307.7152 1162.6847 1.8680 0.0000 35037.3968 -53103.1052 306.9759 -88140.5019 -52919.3466 308.1666 -12143.0964 -100.4468 455870.6578 -3.8186 -3.5443 SMD 821800 -15.9516 -9.79171 -3.17881 0 -0 117.7 PRESSURE: 821800 -12224.9 -352.562 21.8084 -352.562 -11476.7 349.326 31.6456 346.12 -13746.5 GPRESSURE: 821800 398.559 -46.2704 72.8981 -365.852 781.738 142.828 227.364 132.383 -1624.21 PRESSAVG: 821800 633.529 -155.66 107.269 -155.66 680.222 32.8206 119.678 30.9145 -1377.83 GPRESSAVG: 821800 640.711 -153.372 108.475 -150.875 680.277 26.8355 105.634 29.6064 -1385.32 ENERGY: 821800 6342.7917 12372.7054 4974.4541 252.4600 -113571.1284 1147.5526 1.2558 0.0000 35333.3254 -53146.5836 309.5686 -88479.9090 -52959.8341 309.4183 -12482.6954 -147.9705 454147.9923 -21.3598 -21.4454 SMD 821900 -15.7631 -9.98992 -3.23385 0 -0 136.473 PRESSURE: 821900 -11555 -220.361 -37.6489 -220.361 -11509.3 129.202 -26.1852 125.596 -13281.3 GPRESSURE: 821900 809.126 -162.892 7.16483 -146.284 927.698 280.609 -93.4997 100.992 -1119.9 PRESSAVG: 821900 612.213 -166.592 79.0174 -166.592 681.209 -13.889 87.2117 -15.6665 -1299.23 GPRESSAVG: 821900 609.607 -163.782 68.0651 -174.665 683.572 -16.6075 93.9945 -11.9403 -1300.69 ENERGY: 821900 6366.3102 12177.0550 5042.9054 241.7229 -113286.4087 1201.9279 0.8784 0.0000 35193.3165 -53062.2923 308.3420 -88255.6089 -52877.9048 309.1340 -12115.2122 205.6410 454693.4672 -1.9372 -2.5025 SMD 822000 -15.8094 -10.1396 -2.60368 0 0 -82.7898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 822000 -11551.2 -142.628 -115.861 -142.628 -11340 244.906 -94.0792 242.188 -13355.4 GPRESSURE: 822000 739.501 -23.6125 -57.0701 -213.108 845.596 296.336 -0.783394 465.184 -1235.45 PRESSAVG: 822000 626.057 -158.007 125.986 -158.007 764.434 -10.0677 140.637 -14.1326 -1363.47 GPRESSAVG: 822000 630.357 -158.938 131.697 -164.384 761.587 -7.61635 135.296 -16.3707 -1362.16 TIMING: 822000 CPU: 18758.9, 0.0227485/step Wall: 18758.9, 0.0227485/step, 32.7199 hours remaining, 176.097656 MB of memory 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 6348.1292 12204.4277 4978.2512 255.8396 -113191.2952 1063.2936 1.4229 0.0000 35292.3978 -53047.5332 309.2100 -88339.9310 -52861.6963 308.5171 -12082.2121 116.5487 456265.0145 9.0059 9.9292 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 -15.7266 -9.67668 -2.338 0 0 -175.435 PRESSURE: 822100 -12128.2 312.607 21.4381 312.607 -11669.4 -16.1557 42.8597 -8.71752 -13832.8 GPRESSURE: 822100 84.235 33.7253 100.41 165.22 353.676 -49.3817 101.701 82.0442 -1669.64 PRESSAVG: 822100 586.797 -92.3404 27.5996 -92.3404 735.264 15.8006 48.7784 16.8379 -1316.08 GPRESSAVG: 822100 590.237 -106.604 28.1301 -76.3749 731.728 15.7677 46.1696 14.514 -1315.46 ENERGY: 822100 6368.7441 12084.1858 5048.9281 237.7930 -113283.7296 1173.0535 1.5917 0.0000 35299.8841 -53069.5493 309.2756 -88369.4335 -52882.7427 308.7756 -12543.4495 -410.5757 456363.7983 1.9942 2.1670 SMD 822200 -15.7423 -9.83516 -2.60553 0 0 -82.8419 PRESSURE: 822200 -11545.6 303.468 267.919 303.468 -11237.5 259.501 281.293 262.015 -13501.4 GPRESSURE: 822200 676.251 84.5926 257.052 136.852 748.255 343.044 79.9476 224.794 -1335 PRESSAVG: 822200 639.253 89.6359 69.6372 89.6359 797.649 101.043 88.7824 106.41 -1361.37 GPRESSAVG: 822200 634.03 94.974 73.352 82.2563 799.177 105.208 93.2318 101.61 -1352.26 ENERGY: 822200 6408.3324 12396.6443 4993.7240 241.3122 -113536.5024 1311.7034 1.1401 0.0000 35139.3627 -53044.2833 307.8692 -88183.6460 -52860.9221 308.9451 -12094.8287 29.8338 455778.6968 25.1765 26.9817 SMD 822300 -16.1415 -9.72488 -2.8196 0 0 -8.82401 PRESSURE: 822300 -11546.7 416.73 209.959 416.73 -11332 -346.462 224.271 -352.655 -13305.8 GPRESSURE: 822300 849.83 144.515 214.677 161.011 914.481 -121.402 305.25 -120.565 -1182.48 PRESSAVG: 822300 642.759 47.0504 154.499 47.0504 711.001 118.106 169.367 115.803 -1336 GPRESSAVG: 822300 646.136 45.3418 157.519 50.8958 712.728 114.015 178.321 114.64 -1341.97 ENERGY: 822300 6313.7779 12173.9284 4998.2615 238.7152 -113277.9702 1223.2516 1.8645 0.0000 35305.6109 -53022.5603 309.3258 -88328.1711 -52842.2286 309.1915 -12061.4897 193.9436 455559.9865 5.9194 5.6319 SMD 822400 -16.4993 -9.70201 -2.51492 0 0 -115.017 PRESSURE: 822400 -11263.7 28.4896 -311.084 28.4896 -11176.8 60.6586 -290.598 58.0654 -13134 GPRESSURE: 822400 911.544 14.9795 -84.5061 -244.438 830.894 87.057 45.001 226.673 -1017.07 PRESSAVG: 822400 695.366 19.534 77.5581 19.534 647.521 97.5261 95.5142 93.1312 -1342.78 GPRESSAVG: 822400 686.499 26.9093 79.2633 11.7535 657.664 92.7632 89.6667 98.6407 -1345.57 ENERGY: 822400 6220.7796 12347.6531 4967.3963 255.4118 -113158.9300 1136.0582 1.6294 0.0000 35216.9052 -53013.0963 308.5486 -88230.0016 -52819.7886 308.1085 -11858.1891 241.7893 455250.5392 0.0361 -0.4684 SMD 822500 -16.0056 -9.86785 -2.71567 0 0 -45.6229 PRESSURE: 822500 -11888 355.732 199.575 355.732 -10993.1 170.637 227.261 175.26 -12841.1 GPRESSURE: 822500 466.047 123.887 334.252 151.374 807.889 160.777 338.862 103.011 -707.375 PRESSAVG: 822500 523.986 38.6307 -0.322558 38.6307 760.94 97.1105 23.7304 99.5587 -1259.01 GPRESSAVG: 822500 528.894 41.8584 0.874239 49.5149 751.629 105.332 24.4693 100.662 -1251.67 ENERGY: 822500 6421.6075 12237.9958 5007.1967 251.9885 -113276.7732 1246.1553 2.8771 0.0000 35122.8709 -52986.0813 307.7248 -88108.9523 -52808.3244 308.7338 -11907.3800 188.8536 455753.8179 8.6392 9.6179 SMD 822600 -15.8109 -10.1293 -3.12286 0 -0 95.4836 PRESSURE: 822600 -11878.7 48.175 166.928 48.175 -11644.1 -147.495 197.418 -156.413 -13726.5 GPRESSURE: 822600 485.422 -22.9034 172.337 65.8569 754.79 -64.749 142.185 -157.797 -1282.42 PRESSAVG: 822600 576.448 150.766 154.121 150.766 685.547 141.461 184.373 139.791 -1237.76 GPRESSAVG: 822600 572.371 147.893 150.774 140.451 692.091 134.811 182.94 141.136 -1242.03 ENERGY: 822600 6437.5796 12255.0267 4983.6541 244.8821 -113093.2098 1171.6056 4.4640 0.0000 34971.5336 -53024.4639 306.3988 -87995.9975 -52838.6063 308.5763 -12416.4384 -14.0698 456116.1644 8.0786 7.4771 SMD 822700 -15.6819 -10.0215 -2.97104 0 -0 42.3977 PRESSURE: 822700 -11170.6 312.325 165.902 312.325 -11862 289.736 189.853 276.604 -13007.5 GPRESSURE: 822700 872.082 157.063 263.251 123.487 590.08 116.423 176.086 120.053 -752.999 PRESSAVG: 822700 621.165 62.9503 66.6877 62.9503 756.59 126.953 93.6999 114.145 -1413.36 GPRESSAVG: 822700 623.344 70.2763 61.3906 69.0523 754.202 125.649 98.7539 112.135 -1412.94 ENERGY: 822700 6347.1721 12259.3710 4995.4584 250.1838 -113177.1776 1179.1304 3.4226 0.0000 35134.8355 -53007.6038 307.8296 -88142.4393 -52820.3637 308.7098 -12013.3741 236.3878 456653.3141 -11.8697 -11.7981 SMD 822800 -15.6223 -9.78565 -2.53199 0 0 -110.474 PRESSURE: 822800 -11405.3 85.8506 178.033 85.8506 -11886.2 18.3324 196.961 16.5567 -13086.6 GPRESSURE: 822800 559.503 -244.217 215.403 -68.9775 398.524 -187.049 -53.9772 -107.026 -1075.67 PRESSAVG: 822800 654.767 179.792 73.0409 179.792 584.101 65.8379 93.8124 55.4642 -1244.79 GPRESSAVG: 822800 643.183 168.761 77.8053 168.617 582.66 68.0763 90.7911 60.1889 -1249.67 ENERGY: 822800 6324.0593 12095.3597 4987.9779 245.9248 -113230.5489 1219.9354 2.0764 0.0000 35304.0576 -53051.1579 309.3122 -88355.2155 -52867.1942 308.1474 -12126.0324 -39.2144 457396.6180 -1.9735 -7.9438 SMD 822900 -15.7479 -10.2888 -2.54828 0 0 -105.164 PRESSURE: 822900 -11724 -28.8895 95.2057 -28.8895 -11507.6 -343.958 114.328 -345.724 -12954 GPRESSURE: 822900 144.42 165.319 -12.6156 32.2043 471.932 -369.652 25.0074 -253.145 -1080.8 PRESSAVG: 822900 549.141 98.1096 74.6259 98.1096 683.919 -10.7479 93.8116 -8.76488 -1222.04 GPRESSAVG: 822900 560.065 98.9773 65.1813 108.735 678.46 -1.85709 97.2551 -13.2581 -1225.46 ENERGY: 822900 6402.7000 12226.1697 4974.5718 231.6967 -113258.6441 1113.5566 2.0368 0.0000 35282.0244 -53025.8880 309.1192 -88307.9124 -52836.3054 309.0066 -12061.8657 -154.8159 456832.9401 3.6742 4.3547 SMD 823000 -15.9303 -10.3101 -3.36185 0 -0 177.12 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 823000 -11924.2 347.924 -309.475 347.924 -11496 -45.5178 -285.337 -46.2434 -13701.6 GPRESSURE: 823000 -51.6131 289.905 -258.02 480.73 108.233 -87.5281 -31.8928 -30.7877 -1938.68 PRESSAVG: 823000 569.51 148.116 27.9988 148.116 668.765 144.042 50.1092 146.505 -1207.95 GPRESSAVG: 823000 572.905 151.053 41.7271 147.692 668.202 136.222 33.8187 146.568 -1200.07 TIMING: 823000 CPU: 18781.6, 0.0226599/step Wall: 18781.6, 0.0226599/step, 32.5861 hours remaining, 176.097656 MB of memory 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 6520.9333 12210.0964 4990.0558 255.1533 -112886.6513 925.7454 3.8503 0.0000 35004.0381 -52976.7786 306.6836 -87980.8168 -52786.6835 308.9142 -12373.9486 -627.3549 458423.2524 10.1092 13.6797 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 -15.8066 -10.0656 -3.34871 0 -0 172.208 PRESSURE: 823100 -11667.7 328.965 -145.948 328.965 -11727.3 -106.119 -129.215 -116.429 -13347.7 GPRESSURE: 823100 448.422 14.4166 -46.8668 117.969 496.494 -79.3878 -35.9289 -259.87 -1667.87 PRESSAVG: 823100 503.327 119.071 136.641 119.071 622.358 -48.5784 155.493 -57.7701 -1191.43 GPRESSAVG: 823100 503.584 117.985 134.615 124.337 632.728 -47.9783 163.056 -62.3445 -1195.82 ENERGY: 823100 6460.4805 12039.5421 5002.7396 263.4320 -113165.8222 1204.7959 2.5022 0.0000 35109.7554 -53082.5746 307.6098 -88192.3300 -52893.4391 307.9448 -12247.5634 -240.9835 457483.5699 -21.9167 -19.8345 SMD 823200 -16.2746 -9.84481 -2.65494 0 0 -69.154 PRESSURE: 823200 -11640.8 208.933 191.087 208.933 -11813.3 -81.041 215.479 -91.3569 -13270.4 GPRESSURE: 823200 560.303 54.2896 144.522 36.3859 574.962 -2.9856 26.1951 -86.5667 -1426.74 PRESSAVG: 823200 450.684 73.2856 40.5678 73.2856 773.887 20.0286 61.9512 13.0302 -1223.81 GPRESSAVG: 823200 460.07 77.0593 41.2771 65.1223 775.756 18.4079 64.6276 15.4048 -1222.89 ENERGY: 823200 6364.5377 12248.4608 5002.3897 250.7325 -113405.5688 1232.6438 2.1138 0.0000 35068.6447 -53236.0458 307.2497 -88304.6905 -53037.7652 308.0314 -12241.4946 -97.1582 457878.4285 0.2529 4.3122 SMD 823300 -16.0796 -9.85757 -2.71922 0 0 -47.1704 PRESSURE: 823300 -12127.5 242.159 298.57 242.159 -11467.4 122.942 320.797 110.208 -13102.8 GPRESSURE: 823300 378.702 40.5712 150.88 -125.679 994.379 -23.2396 -130.718 191.55 -1027.74 PRESSAVG: 823300 480.379 74.839 -6.35741 74.839 727.917 81.758 18.9475 67.7917 -1288.94 GPRESSAVG: 823300 481.936 73.3177 -3.38642 70.044 727.468 81.5615 26.7916 68.4606 -1284.23 ENERGY: 823300 6313.8207 12118.8702 4949.1311 249.8964 -113356.0063 1390.4618 2.2687 0.0000 35101.6743 -53229.8830 307.5390 -88331.5574 -53042.7147 307.6581 -12232.5593 115.1121 457590.0207 -26.8808 -24.9406 SMD 823400 -15.4609 -10.1301 -3.36091 0 -0 175.404 PRESSURE: 823400 -11854.8 418.225 60.4127 418.225 -11348.6 270.023 80.7238 251.172 -13027.9 GPRESSURE: 823400 770.036 -16.9384 -95.5273 241.568 1075.1 164.853 -185.311 154.001 -896.242 PRESSAVG: 823400 487.557 120.909 61.6581 120.909 778.353 156.814 81.0736 137.878 -1224.81 GPRESSAVG: 823400 479.647 121.758 50.4504 128.909 776.463 163.655 83.766 126.985 -1228.97 ENERGY: 823400 6392.4750 12148.8368 4940.7817 235.5035 -113346.9872 1447.7717 2.5277 0.0000 35018.5908 -53160.5002 306.8111 -88179.0909 -52983.4085 308.1697 -12077.1133 316.2963 457652.0172 13.7010 9.0457 SMD 823500 -15.4874 -10.1458 -3.50456 0 -0 224.96 PRESSURE: 823500 -12326.9 85.1895 92.2255 85.1895 -12161.9 294.577 111.709 287.574 -13864.5 GPRESSURE: 823500 302.706 -119.865 227.948 -75.9981 460.733 10.6727 122.751 104.375 -1521.17 PRESSAVG: 823500 508.164 59.3143 93.8024 59.3143 782.906 28.2376 110.596 17.8828 -1238.1 GPRESSAVG: 823500 496.785 53.4377 84.1173 61.9863 780.695 22.3238 105.185 27.9221 -1235.5 ENERGY: 823500 6418.1066 12242.4988 4987.9600 257.2458 -113765.9134 1516.1216 1.9008 0.0000 35269.5429 -53072.5369 309.0098 -88342.0798 -52888.4551 309.4951 -12784.4342 -252.5762 456972.1309 17.6582 13.9934 SMD 823600 -15.9717 -10.1239 -2.48254 0 0 -130.433 PRESSURE: 823600 -11282.2 366.639 -182.163 366.639 -11039.3 320.064 -155.248 309.203 -13435.9 GPRESSURE: 823600 875.958 217.756 -160.343 181.618 1162.68 243.462 31.0103 204.164 -1270.24 PRESSAVG: 823600 603.58 15.1239 85.7671 15.1239 868.522 110.646 108.286 102.93 -1438.8 GPRESSAVG: 823600 606.206 14.9458 98.5158 7.98241 861.024 109.511 99.3571 98.9086 -1446.91 ENERGY: 823600 6402.5693 12378.2755 5013.9727 262.3396 -113446.4396 1298.5460 2.3723 0.0000 35080.0565 -53008.3076 307.3496 -88088.3641 -52825.7268 309.3492 -11919.1459 256.1340 457045.1134 11.1018 6.7745 SMD 823700 -15.9682 -9.79658 -2.42813 0 0 -149.684 PRESSURE: 823700 -11104 148.814 -15.0065 148.814 -10758.4 -262.946 7.40184 -275.867 -13303.7 GPRESSURE: 823700 898.477 -69.2274 -8.55256 -28.4946 1056.96 -116.715 59.3491 -69.4153 -1292.69 PRESSAVG: 823700 582.796 5.06309 127.875 5.06309 753.94 66.146 153.317 56.1253 -1380.58 GPRESSAVG: 823700 586.164 3.83394 127.503 7.0585 751.457 55.9358 160.154 62.3981 -1381.16 ENERGY: 823700 6322.9386 12182.2466 4899.2264 256.0988 -113473.1770 1307.8846 1.9705 0.0000 35412.4739 -53090.3376 310.2621 -88502.8114 -52912.2184 309.1362 -11722.0267 220.9150 456041.7617 -14.6147 -14.5116 SMD 823800 -15.9359 -10.2736 -2.83819 0 0 -7.57576 PRESSURE: 823800 -11296.8 -298.753 214.093 -298.753 -10597.6 -348.195 231.41 -356.996 -13044.9 GPRESSURE: 823800 830.316 -203.223 -17.051 -254.338 1208.59 -59.1244 152.359 -178.494 -1160.38 PRESSAVG: 823800 621.796 20.1656 -41.4202 20.1656 820.906 -4.84709 -22.3653 -18.5117 -1498.52 GPRESSAVG: 823800 623.32 28.1812 -40.0804 19.5236 830.492 8.50488 -29.3619 -18.918 -1492.33 ENERGY: 823800 6364.2765 12229.9603 4958.1188 239.6523 -113394.2464 1226.5641 2.0582 0.0000 35267.5018 -53106.1144 308.9919 -88373.6162 -52928.3046 308.9840 -11646.4162 292.8420 455717.4664 -18.6060 -12.8409 SMD 823900 -15.2726 -10.4129 -3.05464 0 -0 67.269 PRESSURE: 823900 -11741.7 33.6034 -214.943 33.6034 -10806.5 -89.0661 -200.915 -99.135 -13925.6 GPRESSURE: 823900 344.608 -251.632 -5.24068 -164.983 865.146 -78.2039 1.99203 -256.608 -2024.22 PRESSAVG: 823900 560.771 -76.7873 -11.4675 -76.7873 940.486 -106.823 -1.0674 -114.027 -1421.26 GPRESSAVG: 823900 563.446 -75.3563 -11.3701 -72.9653 940.409 -112.722 3.07964 -117.229 -1429.88 ENERGY: 823900 6409.4673 12167.0159 4955.1987 242.8698 -113156.0494 1053.5246 1.3863 0.0000 35219.6002 -53106.9866 308.5722 -88326.5868 -52922.9198 308.8644 -12157.9274 -271.4900 456675.5735 26.6661 24.6571 SMD 824000 -15.2219 -10.1483 -2.95119 0 -0 30.984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 824000 -11838.9 -68.6643 -153.83 -68.6643 -11666.9 -190.374 -142.713 -192.228 -14017.5 GPRESSURE: 824000 386.117 -185.95 -200.786 -79.6865 532.413 -221.547 -135.965 -308.729 -1863.22 PRESSAVG: 824000 554.033 -82.5595 -56.8529 -82.5595 881.339 20.996 -43.4377 17.7729 -1483.04 GPRESSAVG: 824000 552.258 -87.8459 -55.691 -80.7181 881.803 25.2019 -44.2036 5.69085 -1475.89 TIMING: 824000 CPU: 18804.4, 0.0227946/step Wall: 18804.4, 0.0227946/step, 32.7736 hours remaining, 176.097656 MB of memory 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 6450.2074 12334.9580 4950.0335 244.2577 -113373.6824 1169.6278 1.0418 0.0000 35114.6889 -53108.8671 307.6531 -88223.5561 -52924.3863 308.9162 -12507.7454 -314.8974 456081.2543 -15.8884 -13.9439 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 -16.1414 -9.97578 -2.95329 0 -0 31.3666 PRESSURE: 824100 -11739.7 -56.6793 -57.8976 -56.6793 -10655.3 16.2665 -38.059 10.7516 -13407.8 GPRESSURE: 824100 849.694 -178.569 -66.1809 13.9425 1388.59 -85.6394 -31.5539 31.651 -1190.97 PRESSAVG: 824100 559.27 -125.969 51.8316 -125.969 868.702 5.83821 66.304 2.46324 -1377.26 GPRESSAVG: 824100 557.049 -120.414 55.3096 -127.595 870.084 3.53903 70.9681 5.41898 -1366.98 ENERGY: 824100 6395.6949 12243.4485 5020.8228 234.4365 -113399.9197 1286.6675 3.1719 0.0000 35226.9380 -52988.7395 308.6365 -88215.6775 -52803.4175 309.0842 -11934.2691 349.1038 456301.7666 16.9052 20.0495 SMD 824200 -16.0746 -10.3746 -3.00995 0 -0 50.7018 PRESSURE: 824200 -12436.8 28.3656 174.751 28.3656 -11827.9 322.407 190.904 311.046 -13905.4 GPRESSURE: 824200 -12.2261 40.9202 277.079 12.3005 277.511 54.5698 -2.30178 -21.8501 -1869.26 PRESSAVG: 824200 615.426 -104.363 -41.5152 -104.363 805.586 41.0563 -23.1545 30.7624 -1399.12 GPRESSAVG: 824200 616.281 -99.1305 -52.7794 -107.909 801.774 46.5375 -31.5876 44.323 -1405.9 ENERGY: 824200 6340.1132 12296.1743 5007.3880 260.4126 -113159.7844 1008.0403 2.6810 0.0000 35291.3594 -52953.6155 309.2009 -88244.9749 -52759.8722 309.4157 -12723.3833 -534.6568 456698.1561 7.2978 4.0502 LDB: ============= START OF LOAD BALANCING ============== 18817.7 LDB: ============== END OF LOAD BALANCING =============== 18817.7 SMD 824300 -15.9852 -10.0857 -2.95559 0 -0 31.4711 PRESSURE: 824300 -11034.1 68.3774 -348.404 68.3775 -10882.9 52.1554 -333.514 55.4606 -13205 GPRESSURE: 824300 1276.22 114.275 -185.963 99.8258 1466.4 47.7053 -214.587 -76.8096 -887.288 PRESSAVG: 824300 622.796 -65.7231 -61.1913 -65.7231 785.125 60.1251 -46.3568 57.7372 -1485.93 GPRESSAVG: 824300 625.117 -65.9852 -50.6445 -67.3444 782.053 64.107 -41.0803 50.1697 -1484.26 ENERGY: 824300 6340.3471 12155.6836 5008.6686 232.1498 -113192.6660 1320.2634 1.5917 0.0000 35236.2493 -52897.7124 308.7181 -88133.9617 -52705.5358 309.6361 -11707.3512 618.4445 455791.6419 -26.0038 -25.6955 LDB: ============= START OF LOAD BALANCING ============== 18819.9 LDB: TIME 18819.9 LOAD: AVG 1.56665 MAX 1.60663 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28774 LDB: TIME 18819.9 LOAD: AVG 1.56665 MAX 1.60663 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28774 LDB: ============== END OF LOAD BALANCING =============== 18819.9 SMD 824400 -15.7016 -9.77458 -2.87995 0 -0 4.84629 PRESSURE: 824400 -11440.8 135.753 -516.947 135.753 -11100.4 -49.7795 -499.958 -40.3792 -13537.6 GPRESSURE: 824400 794.639 106.9 -401.104 87.5856 846.488 -149.913 -332.903 -65.6411 -1331.36 PRESSAVG: 824400 609.45 -116.5 -117.653 -116.5 800.013 41.0328 -97.4565 46.4204 -1408.47 GPRESSAVG: 824400 603.172 -129.831 -125.759 -106.017 802.942 38.6239 -91.7009 49.6733 -1407.16 ENERGY: 824400 6445.8400 12227.3428 4978.6734 257.2759 -113331.2681 1226.2818 1.3266 0.0000 35206.7253 -52987.8023 308.4594 -88194.5276 -52806.0651 309.7818 -12026.2499 103.2572 456257.7785 0.3294 -0.3481 SMD 824500 -16.1205 -9.78934 -2.97798 0 -0 38.5554 PRESSURE: 824500 -12310.7 47.8056 -423.497 47.8056 -11366.1 -313.969 -411.501 -302.806 -13288.8 GPRESSURE: 824500 29.0108 -195.104 -313.226 -74.9096 695.739 -183.082 -113.694 -204.195 -1222.98 PRESSAVG: 824500 610.649 -105.257 -138.337 -105.257 895.039 85.6266 -124.329 96.0271 -1512.24 GPRESSAVG: 824500 616.193 -113.443 -130.486 -111.927 893.626 85.4753 -129.368 97.932 -1511.43 ENERGY: 824500 6322.3553 12285.3561 5027.6563 261.6228 -113257.8378 1174.1764 0.8612 0.0000 35200.0742 -52985.7355 308.4012 -88185.8097 -52789.0039 309.3891 -12321.8438 -166.0775 456365.2324 -2.1846 -0.5386 SMD 824600 -16.0464 -9.69386 -2.93404 0 -0 22.9423 PRESSURE: 824600 -11265.2 -168.316 -13.0828 -168.316 -11256.4 -5.86009 -5.80945 13.1329 -13379.7 GPRESSURE: 824600 901.701 45.9369 83.2665 -97.3815 1091.42 -104.128 129.745 113.339 -1221.89 PRESSAVG: 824600 630.941 -82.4013 -57.2335 -82.4013 733.969 163.996 -48.8791 179.058 -1291.59 GPRESSAVG: 824600 630.643 -65.6541 -61.6929 -85.2669 732.717 166.264 -52.7226 187.312 -1291.09 ENERGY: 824600 6416.8066 12241.0443 5065.4587 261.7391 -113320.4694 1338.8695 1.1293 0.0000 35047.0200 -52948.4018 307.0602 -87995.4218 -52767.1602 308.9395 -11967.1095 257.0780 457219.1801 24.4411 24.0901 SMD 824700 -15.8729 -9.27166 -2.63857 0 0 -80.0502 PRESSURE: 824700 -11454.5 -123.209 361.144 -123.209 -11625.6 460.398 364.712 468.304 -13285.9 GPRESSURE: 824700 705.19 -68.3216 253.688 -50.3877 861.625 244.913 328.449 424.384 -1180.22 PRESSAVG: 824700 575.026 -53.9425 187.186 -53.9425 748.987 109.742 191.412 121.6 -1369.81 GPRESSAVG: 824700 572.915 -57.8087 190.55 -43.1788 753.865 102.768 193.433 108.525 -1375.7 ENERGY: 824700 6406.3512 12249.1717 4996.8735 248.4263 -113481.9246 1303.1985 0.5068 0.0000 35346.1588 -52931.2378 309.6811 -88277.3967 -52741.4376 309.4746 -12122.0079 128.8661 457453.7499 -15.2638 -16.3073 SMD 824800 -15.7894 -9.42631 -2.42074 0 0 -156.069 PRESSURE: 824800 -11100.7 -292.737 312.313 -292.737 -11938.4 138.917 314.109 151.801 -13547.6 GPRESSURE: 824800 816.825 -172.559 211.454 -157.863 469.649 168.083 255.288 239.376 -1342.66 PRESSAVG: 824800 702.133 -90.8119 90.4838 -90.8119 555.158 173.73 94.0623 184.69 -1296.19 GPRESSAVG: 824800 697.852 -87.2234 90.1908 -92.0945 551.401 178.659 95.5241 183.361 -1304.66 ENERGY: 824800 6383.3418 12291.0599 4956.5061 248.9221 -113446.6030 1308.5447 0.8756 0.0000 35255.0121 -53002.3407 308.8825 -88257.3528 -52816.8659 309.9256 -12195.5904 -18.7285 457513.7927 -12.9653 -18.4697 SMD 824900 -15.9871 -9.56649 -2.58236 0 0 -100.271 PRESSURE: 824900 -10904.1 -46.4691 193.476 -46.4691 -11818.7 265.835 201.612 274.714 -13312.6 GPRESSURE: 824900 857.675 -60.4269 201.543 -94.7059 465.508 114.753 39.9522 295.274 -1178.87 PRESSAVG: 824900 739.67 -86.2541 31.5464 -86.2541 550.872 141.023 34.8206 153.789 -1367.93 GPRESSAVG: 824900 740.603 -91.8354 22.7786 -101.806 555.04 137.138 31.1931 160.145 -1360.56 ENERGY: 824900 6287.2158 12283.9435 4988.7499 257.8882 -113400.9825 1243.4166 0.6639 0.0000 35331.9441 -53007.1606 309.5565 -88339.1047 -52815.7208 309.2321 -12011.8058 48.1061 457265.0936 -25.7964 -21.6401 SMD 825000 -15.7079 -9.67097 -2.35843 0 0 -178.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 825000 -10889.5 -186.621 318.202 -186.621 -11496 224.745 323.184 229.431 -13617.1 GPRESSURE: 825000 775.886 -73.3566 177.095 -247.236 634.014 176.829 254.102 266.025 -1567.35 PRESSAVG: 825000 594.871 -98.352 -65.4259 -98.352 604.298 36.1273 -58.4517 42.8187 -1218.49 GPRESSAVG: 825000 599.852 -92.7934 -63.1287 -99.6008 606.872 38.1417 -55.7373 41.2185 -1221.37 TIMING: 825000 CPU: 18827.2, 0.022793/step Wall: 18827.2, 0.022793/step, 32.7649 hours remaining, 176.097656 MB of memory 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 6375.5551 12248.4182 5006.5931 254.9914 -113248.6075 1140.7510 0.5439 0.0000 35214.9959 -53006.7589 308.5319 -88221.7548 -52821.4704 309.2665 -12000.8483 -52.4827 456636.1599 -6.4416 -4.8809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 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 SMD 825100 -15.3029 -9.26734 -2.38437 0 0 -169.747 PRESSURE: 825100 -11575.3 -63.1939 -88.3448 -63.1939 -11732.3 11.5072 -82.1995 14.3667 -13580 GPRESSURE: 825100 688.245 -42.0138 -167.817 -140.991 589.232 -41.542 -100.338 208.296 -1640.07 PRESSAVG: 825100 629.169 -61.6211 86.945 -61.6211 691.35 -11.4067 92.7189 -9.10381 -1318.41 GPRESSAVG: 825100 629.444 -66.6271 79.9253 -51.1146 690.539 -16.3698 95.1349 -25.5012 -1312.83 ENERGY: 825100 6281.2168 12209.6651 5033.3153 256.1281 -113064.5205 1046.3816 1.0382 0.0000 35220.2627 -53016.5128 308.5780 -88236.7755 -52830.0579 308.9885 -12295.8684 -120.8637 456630.4721 0.7023 2.3850 SMD 825200 -15.0545 -9.56566 -2.20405 0 0 -232.737 PRESSURE: 825200 -11119.9 -87.4797 391.761 -87.4797 -11657 -99.3681 397.835 -99.6546 -12746.7 GPRESSURE: 825200 1372.65 -189.396 100.467 -170.05 1000.15 107.258 211.765 118.932 -593.299 PRESSAVG: 825200 657.386 -59.874 40.8862 -59.874 674.11 -86.8287 48.3955 -85.5088 -1361.28 GPRESSAVG: 825200 666.289 -64.9122 52.758 -46.64 681.693 -81.4311 38.5917 -67.8992 -1367.21 ENERGY: 825200 6427.2005 12164.3480 5037.4672 279.3419 -113724.4474 1528.2676 0.4719 0.0000 35341.5384 -52945.8119 309.6406 -88287.3503 -52757.1862 309.8133 -11841.2280 593.1663 455258.6616 -9.9288 -6.4105 SMD 825300 -15.4618 -9.32957 -2.38833 0 0 -169.068 PRESSURE: 825300 -12564.3 -59.5671 126.896 -59.5671 -11755.4 -193.817 135.703 -183.966 -13499.9 GPRESSURE: 825300 9.73011 -104.18 90.7589 -155.693 598.327 1.79977 171.435 -181.595 -1414.81 PRESSAVG: 825300 673.429 -77.6563 87.3829 -77.6563 701.024 -5.42815 91.4526 0.0825243 -1244.36 GPRESSAVG: 825300 675.394 -76.5199 86.5397 -86.9849 692.926 -10.6583 103.164 -8.24361 -1245.96 ENERGY: 825300 6400.7496 12181.4158 5017.2159 274.8870 -112950.3679 982.4792 1.1222 0.0000 35184.7404 -52907.7578 308.2668 -88092.4982 -52723.5206 309.7297 -12606.5535 -268.9172 456271.5430 43.3626 40.7862 SMD 825400 -15.9896 -9.43381 -2.48239 0 0 -136.737 PRESSURE: 825400 -11945.5 -247.479 259.232 -247.479 -11128.1 8.36558 262.104 14.0047 -13135.4 GPRESSURE: 825400 545.626 -101.947 410.777 -135.309 1127.13 -64.4704 254.882 -95.6708 -892.322 PRESSAVG: 825400 581.446 -39.6265 62.5783 -39.6265 727.627 -48.9204 70.0158 -41.6717 -1324.76 GPRESSAVG: 825400 580.775 -40.7952 61.3817 -47.8107 722.609 -42.8135 69.0909 -40.2078 -1322.78 ENERGY: 825400 6490.8787 12219.9571 4976.5042 230.9775 -113634.0102 1531.4198 0.6661 0.0000 35264.7260 -52918.8808 308.9676 -88183.6067 -52737.5628 309.5777 -12069.6843 260.1458 455448.1853 -5.2283 -6.4650 SMD 825500 -15.7104 -9.95039 -2.79071 0 0 -29.9758 PRESSURE: 825500 -11444.1 -297.375 344.844 -297.375 -11812.1 -121.021 342.684 -121.113 -14066 GPRESSURE: 825500 825.7 -155.1 275.024 -323.785 331.737 -138.886 357.291 -247.432 -1572.16 PRESSAVG: 825500 680.772 -96.9203 140.884 -96.9203 636.954 -57.2395 142.735 -55.3256 -1330.92 GPRESSAVG: 825500 672.46 -82.2861 137.08 -104.635 629.391 -59.7892 137.282 -50.5279 -1325.75 ENERGY: 825500 6471.1836 12180.7932 5051.6429 242.1891 -112915.7976 1151.0925 0.5212 0.0000 34875.0919 -52943.2831 305.5539 -87818.3750 -52764.7013 308.9747 -12440.7133 -138.2411 456985.1952 -4.3981 -7.9666 SMD 825600 -15.3379 -9.7082 -3.16315 0 -0 99.0592 PRESSURE: 825600 -11278 360.566 380.725 360.566 -11768.5 -210.601 374.258 -218.721 -14246.5 GPRESSURE: 825600 767.882 -88.9924 187.227 153.855 508.711 -178.83 252.463 -193.88 -1727.14 PRESSAVG: 825600 709.648 -42.4921 96.9147 -42.4921 523.923 24.7053 92.7342 21.2579 -1187.46 GPRESSAVG: 825600 702.916 -50.0052 97.9063 -34.9667 528.274 17.6117 88.2546 16.7316 -1185.38 ENERGY: 825600 6494.1728 12237.1742 4974.3140 260.6411 -113317.6861 1233.7373 1.1577 0.0000 35220.4817 -52896.0074 308.5800 -88116.4891 -52717.2814 309.2117 -12430.9788 -150.1829 456074.4475 15.3714 15.2688 SMD 825700 -15.3488 -9.74381 -3.04896 0 -0 59.0433 PRESSURE: 825700 -10793.7 68.962 -93.8782 68.962 -10936.9 -381.572 -98.8496 -379.582 -13021.4 GPRESSURE: 825700 1354.48 55.2451 57.985 -41.5849 844.05 -387.209 -140.538 -373.951 -880.49 PRESSAVG: 825700 797.152 -26.0008 164.705 -26.0008 550.808 -151.4 157.95 -155.148 -1314.4 GPRESSAVG: 825700 794.809 -23.7514 168.086 -24.1348 554.126 -134.187 162.772 -149.196 -1319.4 ENERGY: 825700 6331.0927 12182.5113 4977.5048 246.2680 -113158.4782 1281.6152 1.2945 0.0000 35235.4151 -52902.7765 308.7108 -88138.1917 -52718.8212 309.1267 -11584.0152 439.3458 456447.5750 11.1860 9.8443 SMD 825800 -16.1194 -10.1266 -2.95764 0 -0 26.9705 PRESSURE: 825800 -11471.1 -174.637 -88.5739 -174.637 -11131.6 -376.525 -88.2336 -367.363 -13473.5 GPRESSURE: 825800 614.331 -252.074 34.7158 -173.06 672.682 -255.376 4.98796 -332.02 -1203.6 PRESSAVG: 825800 710.94 -40.3458 135.297 -40.3458 600.169 -91.0674 131.623 -84.2358 -1334.15 GPRESSAVG: 825800 724.021 -39.7879 131.992 -35.7652 600.664 -97.7235 134.643 -79.9536 -1338.97 ENERGY: 825800 6345.0255 12265.3224 4984.8387 246.6759 -113170.9196 1207.8661 1.4452 0.0000 35174.5793 -52945.1665 308.1778 -88119.7458 -52756.8934 308.3135 -12025.3802 27.8041 456499.4329 -7.6789 -4.7619 SMD 825900 -16.1726 -9.92983 -2.90106 0 -0 6.96717 PRESSURE: 825900 -11697.9 -54.1263 175.974 -54.1263 -11150.9 -115.082 181.797 -115.328 -13361.3 GPRESSURE: 825900 412.716 -18.7712 54.1239 -37.4282 616.972 3.25501 284.715 -184.023 -1156.44 PRESSAVG: 825900 654.566 -75.6526 109.828 -75.6526 700.746 0.0800296 113.072 6.33269 -1412.17 GPRESSAVG: 825900 654.417 -75.7107 105.531 -79.744 699.762 -3.18516 122.635 -3.56942 -1405.51 ENERGY: 825900 6377.6613 12232.5035 4977.0351 237.9879 -113298.3984 1220.5536 0.9707 0.0000 35409.0940 -52842.5923 310.2325 -88251.6863 -52647.9862 309.0818 -12070.0401 -42.2495 457435.7580 -18.9517 -17.1114 SMD 826000 -15.6143 -10.0026 -2.71952 0 0 -56.4461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 826000 -11750.2 123.257 -111.969 123.257 -10740.7 -189.208 -98.8206 -192.454 -13594.5 GPRESSURE: 826000 773.735 67.1678 -121.863 203.59 1059.58 -49.8372 127.768 -103.362 -1321.64 PRESSAVG: 826000 589.511 -70.219 59.61 -70.219 746.685 5.08051 69.2086 5.1306 -1305.75 GPRESSAVG: 826000 593.631 -63.8686 66.4622 -68.2929 746.822 -0.17959 60.7797 6.60901 -1307.81 TIMING: 826000 CPU: 18850, 0.022819/step Wall: 18850, 0.022819/step, 32.796 hours remaining, 176.097656 MB of memory 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 6462.6531 12195.9863 4966.4083 233.5740 -113350.7593 1364.2392 1.8034 0.0000 35217.6568 -52908.4382 308.5552 -88126.0951 -52722.3915 309.9971 -12028.4484 170.5571 456695.0035 10.1479 10.8816 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 -15.4793 -9.7149 -2.83787 0 0 -15.6796 PRESSURE: 826100 -11622.7 -427.728 -46.5557 -427.728 -11164.6 -83.6883 -41.4102 -84.7677 -12734.2 GPRESSURE: 826100 686.37 -287.887 118.807 -165.367 1154.94 79.0402 69.6665 -100.692 -1078.4 PRESSAVG: 826100 602.388 -22.748 157.102 -22.748 746.877 -61.6084 164.879 -63.5475 -1374.9 GPRESSAVG: 826100 596.25 -36.3356 162.736 -22.1464 747.717 -59.6136 161.11 -59.515 -1370.7 ENERGY: 826100 6453.4048 12413.7875 4874.1937 253.4668 -113281.6594 1254.8598 1.0888 0.0000 35068.3395 -52962.5184 307.2470 -88030.8580 -52777.3024 308.9938 -11840.4831 254.3032 456664.0345 -8.5465 -8.9099 SMD 826200 -16.0584 -9.57543 -3.19242 0 -0 107.143 PRESSURE: 826200 -11656.6 -511.125 -244.833 -511.125 -11500 154.045 -235.456 151.538 -13608.1 GPRESSURE: 826200 538.513 -227.63 -171.133 -191.193 731.016 136.52 -83.9545 -43.9216 -1285.24 PRESSAVG: 826200 636.989 -193.732 8.41819 -193.732 731.639 -11.0991 13.5077 -10.87 -1314.12 GPRESSAVG: 826200 632.935 -186.414 7.59295 -192.365 736.182 -12.2328 8.56718 -24.7973 -1312.5 ENERGY: 826200 6401.2396 12166.1155 4934.6436 259.9633 -113419.9485 1263.9060 1.5275 0.0000 35525.8252 -52866.7279 311.2552 -88392.5530 -52674.9204 310.1944 -12254.8980 -5.2375 456474.6422 18.1688 18.8729 SMD 826300 -16.0879 -9.83355 -2.87629 0 0 -3.027 PRESSURE: 826300 -11396.6 -552.647 -144.021 -552.647 -11851.5 -376.282 -137.444 -376.991 -13257.7 GPRESSURE: 826300 995.885 -222.124 -278.869 -215.8 612.065 -234.963 -16.3663 -181.695 -857.363 PRESSAVG: 826300 652.699 -198.881 -3.3139 -198.881 690.609 -58.8967 3.69906 -59.4566 -1340.16 GPRESSAVG: 826300 648.942 -205.582 1.41401 -193.036 694.332 -64.7284 15.5996 -46.7909 -1344.29 ENERGY: 826300 6438.4505 12282.9878 4920.5986 266.6428 -113560.2809 1401.0070 1.2045 0.0000 35382.5202 -52866.8693 309.9996 -88249.3895 -52684.2164 310.3228 -12168.6104 250.1956 456224.0734 1.0477 -0.3402 SMD 826400 -15.9876 -9.82407 -2.88712 0 -0 0.389616 PRESSURE: 826400 -11590.9 -595.392 160.864 -595.392 -11589.7 -98.4225 166.063 -111.041 -13323.9 GPRESSURE: 826400 673.965 -297.329 197.706 -303.691 630.514 -172.947 25.9686 -85.4551 -1127.64 PRESSAVG: 826400 751.235 -285.156 108.584 -285.156 593.989 -31.7288 116.119 -37.3815 -1314.67 GPRESSAVG: 826400 758.139 -286.294 97.5708 -284.5 584.975 -22.7439 111.436 -38.8272 -1317.27 ENERGY: 826400 6415.6401 12292.7514 4913.2718 239.4312 -113831.4331 1588.0286 1.5187 0.0000 35506.0384 -52874.7529 311.0818 -88380.7913 -52689.5349 309.9895 -12168.1509 58.9462 455982.7674 10.1840 8.6150 SMD 826500 -15.6894 -9.75565 -3.1621 0 -0 95.5682 PRESSURE: 826500 -11184.7 -249.708 -34.063 -249.708 -11960.4 -226.268 -30.4788 -227.38 -13378.9 GPRESSURE: 826500 717.97 -112.507 232.466 -166.764 558.258 -260.303 70.2834 -231.848 -1514.68 PRESSAVG: 826500 793.403 -253.143 88.8063 -253.143 681.694 -93.9431 93.7829 -99.5375 -1452.96 GPRESSAVG: 826500 787.452 -247.634 93.3246 -261.775 682.269 -93.1729 93.3165 -96.2569 -1452.39 ENERGY: 826500 6380.0968 12243.1369 4989.3309 256.0972 -113291.8442 1264.2604 1.0161 0.0000 35256.7729 -52901.1329 308.8979 -88157.9058 -52710.7088 310.1543 -12174.6466 -79.4836 457142.3360 7.3798 5.7767 SMD 826600 -15.4531 -9.98749 -3.42898 0 -0 187.932 PRESSURE: 826600 -11647.7 -27.3609 403.962 -27.3609 -11640.4 129.409 408.966 123.704 -13908.5 GPRESSURE: 826600 610.211 -204.795 525.485 59.4839 705.95 281.456 339.37 316.195 -1984.5 PRESSAVG: 826600 694.373 -135.512 112.913 -135.512 681.982 37.7997 117.201 35.9117 -1332.78 GPRESSAVG: 826600 698.61 -141.561 102.354 -135.129 679.743 34.1774 123.816 34.4487 -1332.15 ENERGY: 826600 6466.1342 12287.4833 4998.7776 261.8785 -113276.1055 1071.8752 1.4857 0.0000 35277.9352 -52910.5359 309.0833 -88188.4711 -52716.9370 309.6739 -12398.8758 -222.7788 456298.7864 14.5264 15.4000 SMD 826700 -15.2352 -10.109 -2.9983 0 -0 37.9687 PRESSURE: 826700 -11734.6 112.723 77.3814 112.723 -11467.6 -232.953 85.7819 -234.219 -13848.3 GPRESSURE: 826700 514.883 83.5825 20.3242 39.5596 754.303 101.865 124.219 -25.3933 -1696.95 PRESSAVG: 826700 533.013 -116.184 247.007 -116.184 734.308 -64.7423 251.589 -68.0872 -1342.77 GPRESSAVG: 826700 531.204 -103.885 249.646 -112.405 732.586 -66.4125 244.836 -62.8604 -1338.15 ENERGY: 826700 6422.1482 12189.9621 5033.0169 245.6314 -113121.7381 1020.3813 1.2086 0.0000 35257.3334 -52952.0560 308.9028 -88209.3895 -52759.1109 309.8574 -12350.1520 -142.5896 456075.5009 -25.1511 -24.7875 SMD 826800 -15.5429 -9.95057 -3.06128 0 -0 59.502 PRESSURE: 826800 -11856.7 -124.341 356.274 -124.341 -11714.5 -278.291 370.276 -288.335 -14075.3 GPRESSURE: 826800 83.5425 -233.287 268.651 -44.7713 363.075 -60.2664 146.355 -101.873 -1862.3 PRESSAVG: 826800 584.088 -179.561 118.148 -179.561 892.759 -33.3113 131.689 -37.735 -1490.33 GPRESSAVG: 826800 583.365 -187.804 121.385 -185.826 886.17 -32.8299 129.324 -33.3336 -1489.24 ENERGY: 826800 6478.6773 12319.6993 4992.3730 264.7825 -113044.8568 851.0595 1.7289 0.0000 35276.8402 -52859.6961 309.0737 -88136.5363 -52665.6870 308.7896 -12548.8303 -471.8952 456015.6698 -4.4942 -6.5683 SMD 826900 -15.9419 -10.1927 -3.07675 0 -0 64.53 PRESSURE: 826900 -11274.7 -343.928 -90.7233 -343.928 -11603.1 -374.581 -78.2938 -382.238 -13678.8 GPRESSURE: 826900 561.092 -151.94 81.5116 -2.73194 427.457 -73.9006 -53.6777 -226.704 -1606.21 PRESSAVG: 826900 631.893 -197.344 124.733 -197.344 781.375 -104.254 135.804 -112.912 -1415.94 GPRESSAVG: 826900 636.704 -194.466 122.944 -195.278 786.582 -96.0229 137.655 -126.419 -1420.41 ENERGY: 826900 6411.4122 12409.9503 4919.4390 253.3741 -113293.9582 1032.4200 1.6546 0.0000 35460.0347 -52805.6733 310.6788 -88265.7081 -52620.6566 311.0826 -12185.5363 -205.8853 455815.3486 -0.8907 0.9605 SMD 827000 -15.4761 -9.96844 -2.79725 0 0 -32.916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 827000 -11496.7 -272.677 116.905 -272.677 -11638.6 -335.431 135.539 -342.643 -13330.3 GPRESSURE: 827000 599.025 -191.825 267.75 -285.426 464.569 -39.8421 213.189 -61.5197 -1057.56 PRESSAVG: 827000 636.787 -200.738 112.074 -200.738 596.073 -107.71 129.24 -116.795 -1269.01 GPRESSAVG: 827000 632.359 -202.279 123.06 -189.812 596.683 -113.516 135.501 -111.689 -1268.35 TIMING: 827000 CPU: 18872.8, 0.0228273/step Wall: 18872.8, 0.0228273/step, 32.8016 hours remaining, 176.097656 MB of memory 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 6503.0401 12308.0001 5024.0044 240.5257 -113367.0794 1232.7601 2.1064 0.0000 35296.9110 -52759.7316 309.2496 -88056.6426 -52577.5714 310.4296 -12155.1668 2.0115 456159.4562 -12.0518 -13.1042 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 -15.8894 -10.2527 -2.8372 0 0 -19.3862 PRESSURE: 827100 -11472.1 -178.841 -66.4714 -178.841 -11842 -79.2775 -50.3652 -80.082 -13339.2 GPRESSURE: 827100 808.579 48.9632 32.0285 43.6441 698.029 -129.384 -70.022 187.213 -1057.34 PRESSAVG: 827100 668.955 -126.751 119.35 -126.751 652.233 -120.577 135.819 -121.8 -1402.64 GPRESSAVG: 827100 668.846 -119.902 112.47 -132.666 661.175 -116.253 130.394 -121.023 -1404.12 ENERGY: 827100 6354.7739 12278.7427 4962.8506 263.9450 -113073.5906 1128.0815 1.4858 0.0000 35312.3566 -52771.3545 309.3849 -88083.7110 -52581.0534 310.3442 -12217.7809 149.7555 455927.0118 -27.1508 -24.6993 SMD 827200 -15.7773 -9.60938 -2.9515 0 -0 19.9765 PRESSURE: 827200 -11446.1 -654.217 -164.49 -654.217 -11375.3 -389.997 -150.12 -388.745 -13384.6 GPRESSURE: 827200 618.85 -536.852 152.46 -585.894 1013.82 -405.917 -25.4101 -351.619 -1171.68 PRESSAVG: 827200 672.481 -117.873 65.9214 -117.873 671.108 -99.6642 83.8068 -100.61 -1314.59 GPRESSAVG: 827200 672.474 -119.736 60.0207 -128.117 667.694 -95.9255 82.8358 -104.945 -1319.51 ENERGY: 827200 6424.5693 12355.4684 5007.0126 254.0457 -113446.9618 1357.8288 1.5297 0.0000 35428.4527 -52618.0547 310.4021 -88046.5073 -52433.5433 310.4218 -12068.6572 153.6608 455326.1793 9.6672 6.8863 SMD 827300 -15.7473 -9.8322 -2.80437 0 0 -31.4834 PRESSURE: 827300 -11375.2 -202.981 -92.4371 -202.981 -11752.8 -188.321 -73.8175 -176.978 -13657.5 GPRESSURE: 827300 722.651 -229.053 78.5728 -333.708 724.823 -137.165 -95.9018 -115.233 -1814.32 PRESSAVG: 827300 621.837 -264.141 183.719 -264.141 742.13 -87.2616 201.5 -83.5436 -1394.3 GPRESSAVG: 827300 622.157 -266.05 194.363 -259.003 735.92 -88.9931 205.234 -85.0789 -1396.87 ENERGY: 827300 6339.0547 12257.6930 4931.4588 231.9620 -113116.8314 1138.3424 1.4910 0.0000 35485.9188 -52730.9107 310.9056 -88216.8295 -52533.2793 311.4985 -12261.8537 -122.2810 455056.8192 -10.1114 -12.9306 SMD 827400 -15.5459 -9.82039 -3.18117 0 -0 99.0658 PRESSURE: 827400 -11940.6 -636.433 307.841 -636.433 -11819.2 -651.804 324.896 -647.801 -13675.7 GPRESSURE: 827400 349.23 -456.349 72.7486 -513.481 393.079 -225.277 43.9166 -217.698 -1581.1 PRESSAVG: 827400 670.205 -209.603 94.2392 -209.603 604.54 -95.2497 110.427 -87.5166 -1348.87 GPRESSAVG: 827400 672.786 -202.425 86.9092 -209.374 599.172 -103.397 101.009 -76.4685 -1338.69 ENERGY: 827400 6511.8598 12389.4096 4989.1154 243.9495 -113277.2539 974.6445 1.2331 0.0000 35460.2166 -52706.8253 310.6804 -88167.0419 -52523.3032 311.0638 -12478.5135 -279.5969 455805.9386 -24.7073 -22.2425 SMD 827500 -15.695 -10.5225 -3.78939 0 -0 310.013 PRESSURE: 827500 -11554.3 -306.713 411.159 -306.713 -11792 -290.928 422.033 -295.697 -13353.5 GPRESSURE: 827500 578.02 -324.042 48.2441 -210.339 431.639 -149.068 248.51 -297.681 -1484.53 PRESSAVG: 827500 706.314 -115.827 178.287 -115.827 657.714 -166.226 191.013 -164.504 -1426.4 GPRESSAVG: 827500 707.153 -121.515 182.939 -105.91 661.862 -157.64 194.341 -179.414 -1424.07 ENERGY: 827500 6457.5418 12292.4020 5010.5629 264.7261 -112973.0378 888.7884 1.1685 0.0000 35407.4774 -52650.3707 310.2183 -88057.8481 -52462.3485 311.3721 -12233.2820 -158.2921 456211.3712 -20.7890 -18.3527 SMD 827600 -15.5621 -10.1652 -3.78967 0 -0 309.76 PRESSURE: 827600 -11811.4 -7.38102 346.48 -7.38102 -11846.6 6.0272 358.111 0.484157 -12965.7 GPRESSURE: 827600 310.593 -159.893 -47.0075 48.8641 278.297 -64.5042 242.538 -191.918 -1186.63 PRESSAVG: 827600 646.064 -147.792 160.12 -147.792 687.338 -84.852 171.61 -89.8074 -1315.07 GPRESSAVG: 827600 647.011 -143.556 155.057 -158.793 693.71 -84.8432 174.354 -86.8384 -1327.4 ENERGY: 827600 6486.9383 12353.6444 4984.3551 237.3273 -113352.2116 1120.5255 1.0395 0.0000 35550.7749 -52617.6066 311.4738 -88168.3815 -52429.6128 310.7149 -12207.9066 -199.2462 456072.8419 6.1116 4.4413 SMD 827700 -15.533 -9.40505 -2.70021 0 0 -69.0578 PRESSURE: 827700 -11850.6 -849.984 89.518 -849.984 -11061 147.194 102.279 135.708 -13329.6 GPRESSURE: 827700 481.767 -743.177 -55.527 -400.688 801.674 70.8429 48.039 -36.4506 -1201.63 PRESSAVG: 827700 637.102 -227.146 122.105 -227.146 613.926 -23.8064 134.225 -32.5361 -1210.22 GPRESSAVG: 827700 642.22 -235.302 132.834 -221.582 609.108 -32.8526 140.668 -22.9321 -1206.18 ENERGY: 827700 6370.8309 12390.8167 4958.5536 223.6676 -113045.2722 1211.0310 1.4699 0.0000 35253.3208 -52635.5818 308.8677 -87888.9026 -52454.3256 310.7527 -12080.3722 27.2711 456606.1502 13.6036 15.0483 SMD 827800 -16.0405 -10.002 -2.49729 0 0 -139.901 PRESSURE: 827800 -11923.9 -467.545 -271.911 -467.545 -11232.9 172.462 -258.882 152.412 -13549.3 GPRESSURE: 827800 328.867 -185.809 -235.254 -191.099 813.558 196.988 -353.129 75.8072 -1429.4 PRESSAVG: 827800 597.82 -243.559 77.2114 -243.559 700.28 -62.3863 89.9402 -76.9956 -1299.36 GPRESSAVG: 827800 601.58 -238.274 70.6791 -240.96 697.234 -60.0975 84.4581 -83.8153 -1294.41 ENERGY: 827800 6393.0776 12410.6486 4967.7693 242.2235 -113338.9920 1250.5840 1.5212 0.0000 35400.9407 -52672.2271 310.1610 -88073.1677 -52480.2669 310.0336 -12235.3665 -95.6598 456679.1953 -0.4206 1.4670 SMD 827900 -15.4705 -10.0669 -2.97908 0 -0 27.1242 PRESSURE: 827900 -11857.2 -385.542 336.159 -385.542 -11737.5 41.1134 351.907 41.2438 -12631.4 GPRESSURE: 827900 650.349 -269.397 316.661 -129.999 680.075 178.354 85.9677 100.659 -620.709 PRESSAVG: 827900 517.248 -267.789 92.0564 -267.789 613.893 -36.0972 110.666 -46.8243 -1236.06 GPRESSAVG: 827900 510.771 -258.904 83.0674 -275.606 624.027 -30.4536 108.935 -43.5901 -1244.73 ENERGY: 827900 6414.9268 12236.2625 5022.8052 252.4005 -113480.6928 1417.9580 0.9540 0.0000 35450.3560 -52685.0299 310.5940 -88135.3859 -52500.9838 310.6457 -12075.3764 236.5716 456293.3479 -34.9721 -36.6437 SMD 828000 -15.6441 -10.2538 -2.88158 0 0 -7.09279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 828000 WRITING COORDINATES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART COORDINATES PRESSURE: 828000 -11934.8 -176.727 38.7577 -176.727 -11956.8 -129.744 57.1987 -133.778 -13526.6 GPRESSURE: 828000 477.248 67.8669 9.2094 -124.782 470.472 -88.4705 155.543 -86.4803 -1427.27 PRESSAVG: 828000 583.731 -90.0957 96.7357 -90.0957 649.282 5.56123 112.074 3.14665 -1274.74 GPRESSAVG: 828000 580.913 -104.003 99.2694 -88.8424 646.115 -1.26836 109.825 4.585 -1268.57 TIMING: 828000 CPU: 18895.6, 0.0228082/step Wall: 18895.6, 0.0228082/step, 32.7677 hours remaining, 176.097656 MB of memory 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 6551.5274 12424.3777 5016.4739 245.9890 -113124.2221 1152.2289 1.5802 0.0000 35050.0491 -52681.9961 307.0867 -87732.0452 -52503.2157 310.7436 -12472.7577 -159.8491 456734.4947 -13.9103 -13.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 828000 WRITING VELOCITIES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART VELOCITIES SMD 828100 -15.8041 -10.2571 -2.57964 0 0 -112.333 PRESSURE: 828100 -11792.2 -429.787 -111.93 -429.787 -11618.2 -59.1189 -98.1958 -64.4823 -13687.6 GPRESSURE: 828100 508.333 -308.274 -97.5675 -344.768 464.928 47.1008 -131.116 -84.765 -1539.23 PRESSAVG: 828100 609.908 -172.32 141.455 -172.32 693.407 18.776 157.662 14.5646 -1269.09 GPRESSAVG: 828100 609.279 -164.214 152.938 -169.973 681.832 12.3206 157.766 9.31029 -1267.3 ENERGY: 828100 6488.5522 12242.3598 5027.4001 265.8958 -113114.2326 1035.6632 0.9179 0.0000 35411.0630 -52642.3806 310.2497 -88053.4436 -52452.3643 310.6085 -12366.0198 -188.6557 457254.3550 11.4090 7.9361 SMD 828200 -16.1111 -10.0088 -2.31897 0 0 -203.238 PRESSURE: 828200 -11192.5 -51.5209 149.575 -51.5209 -10870.8 -406.506 157.951 -410.317 -13046.1 GPRESSURE: 828200 830.05 -102.945 100.043 -204.887 1227.39 -244.238 56.6076 -318.479 -1050.07 PRESSAVG: 828200 674.295 -167.329 109.133 -167.329 706.07 -12.9556 121.652 -16.4252 -1470.64 GPRESSAVG: 828200 673.357 -173.845 98.721 -156.163 704.17 -8.84734 116.875 -17.102 -1467.88 ENERGY: 828200 6428.3434 12500.6857 5064.6882 241.6096 -113583.3579 1576.4185 0.4776 0.0000 35252.5675 -52518.5675 308.8611 -87771.1350 -52332.9875 310.3162 -11703.1511 335.7896 456756.3992 -30.0933 -30.1186 LDB: ============= START OF LOAD BALANCING ============== 18908.8 LDB: ============== END OF LOAD BALANCING =============== 18908.8 SMD 828300 -15.8998 -10.0291 -2.42054 0 0 -168.298 PRESSURE: 828300 -10821.8 -374.781 276.551 -374.781 -10974.6 -112.033 283.303 -115.733 -13503.8 GPRESSURE: 828300 1058.3 -321.24 113.965 -384.804 866.814 76.3708 -77.7305 -78.3328 -1223.92 PRESSAVG: 828300 663.718 -134.791 96.6192 -134.791 678.26 -68.3776 106.305 -70.4461 -1383.85 GPRESSAVG: 828300 661.984 -129.095 91.8566 -143.058 688.056 -70.3848 110.651 -66.844 -1389.98 ENERGY: 828300 6525.4947 12218.8043 4955.8751 243.8691 -113192.7164 1326.5601 0.3648 0.0000 35357.3395 -52564.4087 309.7790 -87921.7482 -52385.3535 311.4027 -11766.7428 233.7332 457021.3418 -13.9558 -13.3120 LDB: ============= START OF LOAD BALANCING ============== 18911.1 LDB: TIME 18911.1 LOAD: AVG 1.56996 MAX 1.62527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28774 LDB: TIME 18911.1 LOAD: AVG 1.56996 MAX 1.62527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28774 LDB: ============== END OF LOAD BALANCING =============== 18911.1 SMD 828400 -15.0115 -9.8554 -3.04172 0 -0 47.1478 PRESSURE: 828400 -11430.9 -330.542 330.838 -330.542 -11171.5 203.937 338.32 208.315 -13912.6 GPRESSURE: 828400 976.009 -220.786 262.605 -178.966 622.322 283.251 420.802 -22.6801 -1591.15 PRESSAVG: 828400 734.117 -206.417 113.812 -206.417 729.08 -62.2888 118.347 -63.9007 -1449.83 GPRESSAVG: 828400 738.914 -207.935 123.832 -204.403 732.809 -52.607 121.894 -74.9672 -1448.42 ENERGY: 828400 6438.3375 12404.0791 5025.1348 225.9156 -113769.2984 1548.3650 0.7951 0.0000 35601.2659 -52525.4054 311.9161 -88126.6713 -52339.2928 310.9805 -12171.6681 2.3936 457240.7007 4.4544 7.7692 SMD 828500 -14.8262 -10.5722 -3.43787 0 -0 184.423 PRESSURE: 828500 -11799.3 -462.76 290.431 -462.76 -11147.8 295.928 306.448 316.954 -13284.4 GPRESSURE: 828500 497.279 -475.235 258.077 -233.972 950.053 158.585 422.397 101.382 -1181.53 PRESSAVG: 828500 781.581 -175.42 120.263 -175.42 750.632 -6.79205 129.287 4.89219 -1459.84 GPRESSAVG: 828500 780.233 -171.313 113.015 -176.563 745.776 -13.7309 135.576 22.9567 -1459.09 ENERGY: 828500 6475.5455 12465.8682 5029.0476 243.7943 -113483.9678 1440.3997 3.1518 0.0000 35271.7465 -52554.4140 309.0291 -87826.1605 -52371.4854 310.6047 -12077.1498 88.6013 457147.8910 24.1234 22.3046 SMD 828600 -14.7254 -10.26 -3.36405 0 -0 158.428 PRESSURE: 828600 -11581 -117.976 -214.692 -117.976 -11809.7 -108.673 -197.749 -97.3359 -13835.7 GPRESSURE: 828600 651.547 27.1369 -204.406 -39.451 532.513 95.2076 -142.15 4.67891 -1624.6 PRESSAVG: 828600 701.222 -184.993 -39.0774 -184.993 676.123 29.2989 -21.5487 46.8928 -1245.91 GPRESSAVG: 828600 697.247 -179.175 -34.703 -197.084 684.225 31.8257 -23.5148 32.296 -1245.8 ENERGY: 828600 6475.0280 12273.2470 5066.0677 244.4565 -113171.5617 1276.3023 2.9616 0.0000 35287.2481 -52546.2505 309.1649 -87833.4986 -52363.0211 310.2760 -12408.8309 -146.8450 457345.9128 43.8105 45.2237 SMD 828700 -15.4574 -10.0108 -2.66625 0 0 -84.3307 PRESSURE: 828700 -11131.6 -261.091 314.192 -261.091 -11304.4 338.948 322.48 334.141 -13043 GPRESSURE: 828700 961.503 -127.193 290.183 -54.7147 864.821 139.229 208.753 165.878 -904.016 PRESSAVG: 828700 762.887 -107.91 38.2334 -107.91 673.024 -23.9072 49.7974 -19.2139 -1528.3 GPRESSAVG: 828700 761.306 -118.257 32.5907 -101.202 675.773 -24.7335 43.8933 -14.5022 -1532.46 ENERGY: 828700 6412.9033 12350.5824 4990.9239 244.3640 -113368.8652 1385.8756 0.8776 0.0000 35410.0343 -52573.3041 310.2407 -87983.3385 -52382.8299 310.5394 -11826.3127 307.4358 456694.1130 -30.7946 -31.7947 SMD 828800 -16.2091 -10.0762 -2.52935 0 0 -132.235 PRESSURE: 828800 -11445.2 -324.694 147.218 -324.694 -11519.4 434.345 164.5 432.586 -13652.6 GPRESSURE: 828800 874.273 -240.383 2.69281 -136.505 812.739 127.207 12.1035 104.374 -1427.91 PRESSAVG: 828800 717.167 -200.71 39.7464 -200.71 758.043 99.8629 51.2581 96.6671 -1429.64 GPRESSAVG: 828800 722.733 -194.361 48.4055 -190.444 751.147 105.405 47.4931 94.8613 -1428.82 ENERGY: 828800 6454.2283 12297.0233 5003.6641 242.7094 -113794.7982 1432.2535 0.9629 0.0000 35801.3429 -52562.6137 313.6691 -88363.9566 -52373.5006 311.2022 -12205.7429 86.3689 456142.8083 15.1890 15.0184 SMD 828900 -15.5751 -10.3779 -2.57796 0 0 -115.696 PRESSURE: 828900 -11249 21.0505 379.226 21.0505 -11333.7 200.363 403.001 201.322 -13686.2 GPRESSURE: 828900 697.275 -33.853 200.906 15.6456 792.562 -67.5219 266.604 -44.1531 -1529.41 PRESSAVG: 828900 752.549 -174.521 8.02235 -174.521 660.802 119.015 30.8097 116.301 -1420.9 GPRESSAVG: 828900 745.908 -185.579 6.52356 -185.266 665.063 105.635 43.9505 120.901 -1409.29 ENERGY: 828900 6386.6719 12321.9467 5017.1637 262.9389 -113581.9675 1469.5254 1.6208 0.0000 35448.5651 -52673.5350 310.5783 -88122.1001 -52486.4332 311.0950 -12089.6079 -13.1908 456039.2328 -2.5166 0.5599 SMD 829000 -15.2982 -10.0231 -2.96263 0 -0 17.5885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 829000 -11290.7 -471.805 74.7405 -471.805 -11694.8 131.927 84.8887 135.503 -13898.9 GPRESSURE: 829000 679.133 -71.0159 184.818 -115.239 639.718 120.224 79.141 42.3822 -1655.48 PRESSAVG: 829000 826.11 -203.997 28.5953 -203.997 601.853 -55.9566 43.5476 -54.5209 -1469.28 GPRESSAVG: 829000 826.42 -205.86 32.8406 -203.028 588.286 -50.0195 39.1403 -49.2778 -1470.46 TIMING: 829000 CPU: 18918.4, 0.0227551/step Wall: 18918.4, 0.0227551/step, 32.6852 hours remaining, 176.097656 MB of memory 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 6448.3653 12346.3126 5008.5924 251.8007 -113373.0717 1244.1736 1.0258 0.0000 35407.4401 -52665.3612 310.2180 -88072.8013 -52477.5382 310.0983 -12294.7953 -112.2104 456919.7290 -13.7707 -18.5843 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 -15.4522 -10.2714 -2.98099 0 -0 23.6201 PRESSURE: 829100 -11623 -778.913 -141.457 -778.913 -11965.7 -35.0897 -141.278 -35.2925 -13560 GPRESSURE: 829100 669.153 -390.403 -111.623 -428.593 495.535 -153.527 -34.7539 38.2585 -1298.17 PRESSAVG: 829100 707.633 -156.52 -1.35222 -156.52 685.484 -74.5924 1.80634 -69.6425 -1325.84 GPRESSAVG: 829100 709.303 -146.143 -2.44182 -156.368 695.531 -72.2845 -2.50063 -77.1579 -1342.31 ENERGY: 829100 6406.1182 12297.6909 5060.4125 253.4780 -113242.6412 1188.3015 1.1405 0.0000 35321.8096 -52713.6901 309.4677 -88035.4997 -52525.4303 310.6759 -12382.9033 -44.4937 455531.4374 22.4243 20.8404 SMD 829200 -15.2536 -10.3687 -2.89501 0 0 -6.59576 PRESSURE: 829200 -11144.6 -279.818 -225.539 -279.818 -11239.7 -125.131 -216.949 -124.015 -13109.5 GPRESSURE: 829200 1124.75 -104.337 71.7518 -320.182 1064.23 35.8295 -38.477 -110.793 -1148.82 PRESSAVG: 829200 762.284 -203.177 24.6233 -203.177 642.432 -27.0703 31.6089 -24.0151 -1472.7 GPRESSAVG: 829200 769.399 -202.682 26.175 -209.647 642.946 -21.9462 40.5617 -31.248 -1472.52 ENERGY: 829200 6430.9271 12424.1122 4991.8146 256.0445 -113569.4706 1413.9585 0.9985 0.0000 35375.6866 -52675.9285 309.9398 -88051.6151 -52491.6367 310.0577 -11831.2526 346.7222 455226.7603 -22.6607 -20.0574 SMD 829300 -14.8482 -10.1242 -2.96657 0 -0 17.9145 PRESSURE: 829300 -12181 -356.473 -163.115 -356.473 -11675.4 122.461 -159.801 126.637 -13374.2 GPRESSURE: 829300 107.551 -337.896 -156.507 -227.861 475.55 -34.038 -6.9459 -59.6997 -1493.26 PRESSAVG: 829300 595.001 -243.958 -35.5403 -243.958 661.747 59.3727 -28.5348 61.7302 -1363.54 GPRESSAVG: 829300 595.186 -248.377 -39.5887 -239.514 662.356 54.2204 -32.5848 61.1748 -1363.02 ENERGY: 829300 6419.1402 12286.0609 5008.0522 251.1967 -113186.3386 1057.3196 0.2831 0.0000 35479.0872 -52685.1986 310.8457 -88164.2858 -52498.5466 310.5382 -12410.2045 -303.3873 456267.5653 -35.5978 -35.1610 SMD 829400 -14.7965 -10.0681 -3.03272 0 -0 40.5487 PRESSURE: 829400 -12067.6 -286.474 123.073 -286.474 -11568.1 -304.895 121.876 -301.154 -13341.1 GPRESSURE: 829400 309.022 111.688 -176.677 -89.9168 659.252 -268.223 -34.5971 -231.949 -1111.81 PRESSAVG: 829400 555.879 -169.104 42.6512 -169.104 735.204 -28.331 44.1178 -22.9132 -1316.66 GPRESSAVG: 829400 551.614 -166.351 48.4198 -178.981 731.502 -30.8928 36.1946 -13.5203 -1305.97 ENERGY: 829400 6494.5634 12372.2279 5057.7321 260.2799 -113457.7211 1243.6889 0.2017 0.0000 35386.5474 -52642.4798 310.0349 -88029.0272 -52462.4881 310.5567 -12325.6042 -47.8451 455925.9817 -8.5272 -7.6170 SMD 829500 -14.9256 -10.1839 -2.92021 0 -0 1.11666 PRESSURE: 829500 -11273 -760.33 -286.503 -760.33 -11733.8 194.286 -284.011 204.104 -13108.6 GPRESSURE: 829500 1035.02 -456.196 -263.303 -399.258 711.904 59.3146 18.8987 166.923 -1100.89 PRESSAVG: 829500 664.423 -125.355 -15.5599 -125.355 621.574 -15.3239 -13.936 -7.98578 -1248.93 GPRESSAVG: 829500 663.167 -133.453 -24.1198 -110.188 624.717 -24.3416 -6.97955 -2.96899 -1257.29 ENERGY: 829500 6426.3713 12342.0903 5006.8360 247.6686 -113429.6734 1423.3935 0.9282 0.0000 35387.4096 -52594.9757 310.0425 -87982.3854 -52409.3804 311.0015 -12038.4938 215.3452 455909.9374 12.3558 10.1966 SMD 829600 -15.2775 -10.0684 -2.8393 0 0 -27.3404 PRESSURE: 829600 -11816 157.609 -277.804 157.609 -11411.6 173.311 -260.452 180.708 -13293.1 GPRESSURE: 829600 695.819 99.9129 118.931 105.43 990.119 23.3374 188.86 -86.1191 -1040.07 PRESSAVG: 829600 696.775 -139.621 13.5167 -139.621 689.175 78.0634 24.0919 86.3039 -1414.36 GPRESSAVG: 829600 704.883 -138.774 20.938 -157.147 688.071 77.7011 29.4629 79.1036 -1413.26 ENERGY: 829600 6481.9199 12448.2096 5011.1138 250.6628 -113795.1153 1565.5981 1.5316 0.0000 35497.2920 -52538.7875 311.0052 -88036.0796 -52357.8494 311.8707 -12173.5711 215.2880 455683.6197 -9.4718 -6.7680 SMD 829700 -16.0033 -10.2202 -2.78247 0 0 -47.4302 PRESSURE: 829700 -11541.8 -76.9349 142.22 -76.9349 -12187.7 231.009 160.217 239.598 -13965.7 GPRESSURE: 829700 662.201 -123.307 195.597 -126.083 341.704 21.46 249.166 163.067 -1734.5 PRESSAVG: 829700 651.721 -142.634 75.3834 -142.634 629.506 -25.1567 93.1613 -14.5297 -1270.14 GPRESSAVG: 829700 645.77 -147.21 66.3038 -124.79 627.853 -24.6887 85.9688 -13.7348 -1273.22 ENERGY: 829700 6531.7011 12342.4798 4972.7412 253.8680 -113047.5980 1007.2802 1.8956 0.0000 35356.2703 -52581.3618 309.7697 -87937.6321 -52401.6492 310.8420 -12565.0494 -243.5331 456825.2455 3.6955 0.1333 SMD 829800 -15.6379 -10.4824 -2.9713 0 -0 17.8224 PRESSURE: 829800 -11321.3 -453.204 57.4387 -453.204 -11560.5 453.566 68.868 451.999 -13471.6 GPRESSURE: 829800 721.381 -249.691 228.511 -251.609 680.386 220.285 67.5374 253.77 -1257.46 PRESSAVG: 829800 631.788 -234.59 -55.7317 -234.59 610.441 126.199 -42.039 128.586 -1200.41 GPRESSAVG: 829800 625.708 -229.355 -57.4947 -244.724 606.415 140.967 -43.3056 136.264 -1199.09 ENERGY: 829800 6479.1224 12397.4075 4954.2959 244.2083 -113573.9353 1248.9282 1.6943 0.0000 35646.7788 -52601.5000 312.3149 -88248.2788 -52415.1276 311.0872 -12117.8023 48.1039 456114.1836 13.9412 11.0127 SMD 829900 -15.4686 -10.7109 -3.1204 0 -0 69.2714 PRESSURE: 829900 -11492.9 -367.056 45.2661 -367.056 -11817.1 -108.728 55.7189 -119.14 -13875.3 GPRESSURE: 829900 468.19 -185.258 -61.5194 -336.288 247.427 108.113 -34.3293 -240.586 -1856.87 PRESSAVG: 829900 670.075 -135.149 -9.35335 -135.149 635.037 26.874 -0.0179215 19.7685 -1279.07 GPRESSAVG: 829900 669.838 -139.295 -8.3851 -127.657 637.953 20.8024 5.55666 20.8767 -1284.49 ENERGY: 829900 6499.0319 12304.3856 4956.8989 241.8082 -113144.7329 936.2324 1.7842 0.0000 35461.8384 -52742.7532 310.6946 -88204.5916 -52554.0732 311.8369 -12395.0818 -380.4174 457074.5262 8.6792 7.7673 SMDTITLE: TS CURRENT_POSITION FORCE SMD 830000 -15.5429 -10.4866 -3.41904 0 -0 172.669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 830000 -10991.8 -179.075 297.294 -179.075 -10788.6 -146.215 295.216 -153.444 -12630.4 GPRESSURE: 830000 1238.41 -211.257 207.165 -153.22 1057.12 -160.148 121.275 -84.4741 -863.684 PRESSAVG: 830000 763.703 -169.617 40.2471 -169.617 523.557 59.9144 45.0299 48.5298 -1239.68 GPRESSAVG: 830000 765.768 -160.526 47.5604 -174.011 523.625 62.6732 45.6655 32.0922 -1233.29 TIMING: 830000 CPU: 18941.1, 0.0227142/step Wall: 18941.1, 0.0227142/step, 32.6201 hours remaining, 176.097656 MB of memory 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 6286.5467 12396.8694 4983.9268 250.4057 -113222.6565 1353.2681 0.9497 0.0000 35180.0749 -52770.6152 308.2259 -87950.6901 -52579.2454 309.8294 -11470.2652 477.2812 456150.8107 15.8586 18.7007 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 -15.8816 -10.5447 -2.91486 0 0 -2.82909 PRESSURE: 830100 -11397.8 -461.308 385.538 -461.308 -11074.4 -45.1447 390.16 -41.0047 -13588.9 GPRESSURE: 830100 661.685 -222.543 334.872 -228.543 735.399 -128.738 229.551 21.7965 -1679.18 PRESSAVG: 830100 476.835 -156.994 38.4609 -156.994 717.618 27.2898 40.7248 27.9233 -1255.4 GPRESSAVG: 830100 487.296 -159.334 35.8714 -155.109 718.215 19.435 43.6673 34.2727 -1254.56 ENERGY: 830100 6419.0380 12354.7995 5010.4343 251.6517 -113282.8466 1138.1124 0.8956 0.0000 35440.6203 -52667.2949 310.5087 -88107.9152 -52478.0767 309.7881 -12020.3772 -94.0305 457192.8913 -20.3174 -16.3496 SMD 830200 -16.184 -10.35 -2.3 0 0 -216.773 PRESSURE: 830200 -11639.9 -245.069 225.159 -245.069 -11535 -5.5368 231.075 1.22239 -13367 GPRESSURE: 830200 541.78 -224.141 326.275 -177.864 350.999 -75.865 174.917 92.2744 -1503.55 PRESSAVG: 830200 707.736 -68.4859 124.875 -68.4859 590.121 -112.857 129.843 -106.309 -1392.64 GPRESSAVG: 830200 707.45 -72.7506 125.163 -62.4026 585.494 -102.333 120.373 -103.629 -1387.36 ENERGY: 830200 6436.3272 12248.5368 4961.5759 244.3272 -113091.0860 959.8281 0.9315 0.0000 35610.0310 -52629.5282 311.9929 -88239.5593 -52438.1185 310.5873 -12180.6476 -203.5912 457511.0775 -31.5937 -31.4726 SMD 830300 -15.8911 -10.379 -2.9624 0 -0 12.9914 PRESSURE: 830300 -11112.4 -430.981 155.309 -430.981 -11572.3 86.6697 156.671 93.8997 -13366.9 GPRESSURE: 830300 1044.84 -460.709 223.934 -392.275 664.911 324.518 387.009 -63.0964 -1042 PRESSAVG: 830300 692.118 -128.846 84.3839 -128.846 548.556 37.7107 84.6495 44.8377 -1252.91 GPRESSAVG: 830300 693.044 -123.859 83.9387 -142.115 550.748 36.6864 78.3658 51.0734 -1251.97 ENERGY: 830300 6394.2136 12321.3262 5011.0810 279.5345 -113170.0977 1223.1858 1.0080 0.0000 35288.5346 -52651.2141 309.1762 -87939.7487 -52461.5168 310.2765 -12017.1918 222.5835 456620.8385 -4.0771 -2.7256 SMD 830400 -15.502 -10.5213 -3.65863 0 -0 254.51 PRESSURE: 830400 -10711.4 -262.699 35.6603 -262.699 -11648.5 -36.8415 42.2444 -47.0884 -13051.1 GPRESSURE: 830400 1246.24 -183.99 64.352 -204.133 939.243 89.9591 153.295 -80.7673 -957.266 PRESSAVG: 830400 732.611 -86.627 95.7202 -86.627 498.959 -60.6841 102 -63.8717 -1331.72 GPRESSAVG: 830400 725.905 -88.476 93.816 -81.0917 502.916 -56.5821 115.367 -65.2016 -1332.32 ENERGY: 830400 6380.3315 12248.7010 4949.5355 246.5873 -113029.7672 1208.5361 1.2040 0.0000 35465.0267 -52529.8451 310.7225 -87994.8718 -52335.9248 310.2943 -11803.6541 409.4067 456195.9189 -33.3821 -34.5005 SMD 830500 -15.362 -10.1123 -3.20363 0 -0 96.0993 PRESSURE: 830500 -11070.1 -73.1204 518.341 -73.1204 -12150.9 -243.507 523.977 -255.482 -13516.9 GPRESSURE: 830500 1002.56 34.3066 502.744 -92.5701 426.201 32.8166 380.573 -76.5227 -1388.12 PRESSAVG: 830500 946.455 -118.994 128.1 -118.994 572.8 -108.684 131.333 -123.997 -1456.86 GPRESSAVG: 830500 939.59 -105.707 128.554 -118.636 569.086 -107.99 129.796 -131.728 -1455.94 ENERGY: 830500 6426.3808 12353.4986 4979.5119 244.2887 -112904.0546 1149.6373 1.8024 0.0000 35146.2631 -52602.6717 307.9297 -87748.9348 -52419.9361 310.4783 -12245.9802 13.5457 455804.1980 20.7973 17.5791 SMD 830600 -15.8205 -10.2719 -2.71787 0 0 -72.9966 PRESSURE: 830600 -11455.7 -37.3209 269.52 -37.3209 -11744 14.5593 277.472 10.1225 -13849.3 GPRESSURE: 830600 579.909 -65.1358 281.853 -101.552 316.636 -21.1001 213.051 -83.4474 -1700.23 PRESSAVG: 830600 856.723 -112.907 171.979 -112.907 701.549 -10.3752 178.28 -18.6035 -1486.73 GPRESSAVG: 830600 873.062 -130.345 180.319 -123.381 703.315 -22.6063 167.926 -18.721 -1494.43 ENERGY: 830600 6502.8039 12369.7496 4993.4399 266.6992 -113164.9522 1153.7467 1.1984 0.0000 35237.9180 -52639.3964 308.7327 -87877.3144 -52452.3923 310.2536 -12349.6519 -267.8944 455584.0242 23.8479 27.3167 SMD 830700 -15.4973 -10.6792 -2.81365 0 0 -40.0724 PRESSURE: 830700 -11359.2 -267.862 -188.722 -267.862 -11238.7 -439.173 -184.916 -440.214 -13051.1 GPRESSURE: 830700 800.799 -319.857 -117.79 -342.759 685.116 -122.9 46.5168 -331.468 -1135.35 PRESSAVG: 830700 701.208 -97.7244 81.5086 -97.7244 629.371 32.3077 88.9409 31.7656 -1396.27 GPRESSAVG: 830700 693.985 -103.614 71.2065 -80.8303 625.094 40.5548 102.651 20.6214 -1392.05 ENERGY: 830700 6342.1144 12240.2121 5041.8646 272.1895 -113339.5492 1086.6115 0.5769 0.0000 35634.9243 -52721.0558 312.2110 -88355.9801 -52531.1645 310.5247 -11883.0179 116.8559 455053.6164 -21.8960 -24.3227 SMD 830800 -14.8823 -10.6874 -3.31803 0 -0 134.801 PRESSURE: 830800 -11361.7 51.9589 306.043 51.9589 -12170.4 -700.624 310.857 -692.427 -13508.9 GPRESSURE: 830800 739.885 -41.5439 147.141 -17.3654 171.958 -354.545 216.565 -285.761 -1139.35 PRESSAVG: 830800 700.038 -40.9917 126.416 -40.9917 615.871 -130.837 132.158 -125.151 -1327.18 GPRESSAVG: 830800 704.22 -30.0649 136.352 -39.4623 621.452 -132.62 133.739 -113.784 -1328.7 ENERGY: 830800 6444.1716 12278.1375 4951.6480 253.5348 -113089.6468 985.0826 1.1476 0.0000 35463.4090 -52712.5156 310.7083 -88175.9246 -52529.5424 310.6963 -12346.9950 -75.8358 454400.0724 -3.7571 -1.0090 SMD 830900 -14.5608 -10.2524 -3.51309 0 -0 202.216 PRESSURE: 830900 -12131.3 -284.038 -78.3555 -284.038 -11929.4 -39.1522 -66.1029 -24.1771 -14110.2 GPRESSURE: 830900 239.296 -343.756 -153.452 -178.826 479.606 -135.104 -106.748 -17.4946 -1890.51 PRESSAVG: 830900 758.655 -129.558 158.292 -129.558 537.509 -114.57 166.229 -105.055 -1274.54 GPRESSAVG: 830900 759.973 -124.418 146.321 -131.972 533.083 -106.229 164.694 -101.605 -1265.7 ENERGY: 830900 6446.8518 12395.9692 5039.8171 240.7961 -112933.6904 892.1653 1.7292 0.0000 35123.9011 -52792.4605 307.7338 -87916.3616 -52611.8708 310.7459 -12723.6128 -390.5372 456674.0050 7.2090 9.1191 SMD 831000 -15.2055 -10.4041 -2.83345 0 0 -34.236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 831000 -11384.1 -17.4566 119.477 -17.4566 -11385.8 -424.371 135.982 -421.931 -13525.6 GPRESSURE: 831000 932.932 82.0893 106.13 106.062 941.22 -389.148 170.474 -324.599 -1324.83 PRESSAVG: 831000 722.556 -42.6811 114.388 -42.6811 592.305 -46.468 129.14 -39.9389 -1316.88 GPRESSAVG: 831000 715.806 -50.495 117.889 -49.7226 599.978 -49.2556 130.928 -31.6968 -1327.59 TIMING: 831000 CPU: 18964, 0.0229089/step Wall: 18964, 0.0229089/step, 32.8934 hours remaining, 176.097656 MB of memory 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 6365.8325 12279.3873 4986.3443 257.5031 -113316.7518 1234.6853 2.1801 0.0000 35373.4832 -52817.3357 309.9205 -88190.8190 -52628.3507 310.1751 -12098.4769 183.1067 455636.2312 -0.6743 -3.9361 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 -15.8417 -10.1215 -2.53531 0 0 -138.156 PRESSURE: 831100 -11596.2 -51.0818 295.468 -51.0818 -11990.7 188.15 311.871 182.093 -13594.1 GPRESSURE: 831100 557.46 97.6371 284.371 20.5947 545.974 -41.4241 153.815 42.3271 -1606.39 PRESSAVG: 831100 660.516 -84.7073 101.908 -84.7073 569.235 5.88828 116.569 5.13074 -1258.23 GPRESSAVG: 831100 666.378 -84.9463 97.3476 -71.3025 563.825 -4.25208 114.2 1.77943 -1257.3 ENERGY: 831100 6490.5949 12221.2175 4963.1563 213.7670 -112901.5517 1042.7072 1.7578 0.0000 35103.0559 -52865.2952 307.5511 -87968.3511 -52675.9857 309.6116 -12393.6482 -167.6509 456405.1087 -9.4939 -9.0331 SMD 831200 -15.5138 -10.0953 -2.94993 0 -0 5.5335 PRESSURE: 831200 -11614.3 216.583 212.253 216.583 -11828.1 -239.616 224.129 -241.272 -12703.3 GPRESSURE: 831200 684.429 38.372 112.443 181.988 509.411 16.6868 164.52 -146.436 -888.708 PRESSAVG: 831200 628.885 -13.8734 152.707 -13.8734 524.996 -88.9485 167.26 -89.8582 -1125.19 GPRESSAVG: 831200 624.396 -5.49413 154.402 -21.8374 524.41 -82.6687 153.519 -96.4253 -1126.3 ENERGY: 831200 6462.0001 12214.9814 4998.5998 256.0474 -113044.2746 924.9081 0.9762 0.0000 35269.8921 -52916.8697 309.0129 -88186.7617 -52732.0144 308.8935 -12048.6005 101.7104 456160.5987 9.5650 7.5003 SMD 831300 -15.1895 -9.69537 -3.46622 0 -0 184.544 PRESSURE: 831300 -10912.6 428.556 415.607 428.556 -11655.9 -476.236 428.354 -481.255 -13413.3 GPRESSURE: 831300 1001.54 91.217 75.3506 159.114 650.689 -121.877 333.27 -199.764 -1394.96 PRESSAVG: 831300 722.154 7.42471 204.621 7.42471 527.11 32.8772 218.55 31.9974 -1237.34 GPRESSAVG: 831300 720.154 -8.06496 215.019 5.60526 522.052 30.2221 222.244 41.3442 -1237.02 ENERGY: 831300 6502.3464 12334.1592 4965.4270 270.0182 -113384.3113 1227.0369 1.9435 0.0000 35219.4926 -52863.8876 308.5713 -88083.3802 -52682.8971 309.3985 -11993.9451 85.7547 454668.6600 3.9749 1.7272 SMD 831400 -14.9526 -10.4085 -3.17594 0 -0 83.3548 PRESSURE: 831400 -11669.2 -202.576 242.713 -202.576 -12007.3 -402.096 250.563 -403.48 -13617 GPRESSURE: 831400 295.092 -98.1318 95.0341 -66.1353 183.146 -141.798 333.368 -288.633 -1385.61 PRESSAVG: 831400 666.675 0.32909 231.848 0.32909 569.565 -2.08768 241.492 -8.8427 -1289.94 GPRESSAVG: 831400 669.425 9.0417 225.858 5.64483 572.31 3.34183 247.52 -14.4931 -1288.14 ENERGY: 831400 6519.5480 12369.9910 4925.2572 244.7108 -113059.5818 940.2067 2.5455 0.0000 35277.4936 -52779.8290 309.0795 -88057.3227 -52594.4712 310.0747 -12431.1989 -302.4576 454482.5221 -17.9009 -15.4683 SMD 831500 -14.8031 -10.2091 -2.93851 0 -0 0.523555 PRESSURE: 831500 -11722.4 -329.844 -134.161 -329.844 -11394.5 -318.714 -129.304 -318.29 -13154.9 GPRESSURE: 831500 587.788 -263.439 -8.98881 -162.138 932.592 -33.7813 43.5569 -26.3245 -1072.76 PRESSAVG: 831500 672.955 -97.0941 209.09 -97.0941 599.407 -99.7709 217.899 -100.127 -1239.59 GPRESSAVG: 831500 664.865 -96.9571 213.726 -94.24 607.595 -102.292 215.915 -103.282 -1235.86 ENERGY: 831500 6499.0686 12359.7384 5022.7825 254.6729 -113006.6096 1006.5838 1.1365 0.0000 35179.7601 -52682.8668 308.2232 -87862.6270 -52496.9717 310.0507 -12090.5830 149.2058 454071.7796 10.9230 12.2007 SMD 831600 -15.0811 -10.0808 -2.70789 0 0 -79.94 PRESSURE: 831600 -11908.6 -479.381 -48.6531 -479.381 -12155.1 -13.3764 -37.2 -19.3531 -13429.2 GPRESSURE: 831600 407.685 -371.007 -88.8307 -241.736 545.723 -129.142 112.394 142.54 -1255.78 PRESSAVG: 831600 647.602 -76.5767 113.846 -76.5767 605.397 -33.4156 123.433 -36.3586 -1161.31 GPRESSAVG: 831600 643.8 -86.1674 104.312 -73.4665 607.453 -43.5039 125.349 -32.7962 -1159.5 ENERGY: 831600 6409.1590 12273.2398 4984.2299 258.6579 -113075.3695 1051.7306 0.9515 0.0000 35417.4899 -52679.9109 310.3060 -88097.4008 -52496.8602 310.0592 -12497.6329 -100.7899 455264.8642 30.5636 30.5848 SMD 831700 -15.8381 -10.11 -3.02632 0 -0 30.334 PRESSURE: 831700 -11311.5 -132.102 -254.273 -132.102 -11758 2.89145 -245.123 -6.72956 -13188.9 GPRESSURE: 831700 744.53 -89.9737 -220.008 -44.6708 608.282 -128.951 -127.746 -88.6355 -1184.3 PRESSAVG: 831700 596.347 -217.977 65.632 -217.977 582.71 -63.2203 75.1813 -73.3861 -1106.82 GPRESSAVG: 831700 607.187 -206.767 68.3396 -222.499 577.144 -52.7706 71.5772 -79.0622 -1117.06 ENERGY: 831700 6406.6658 12334.8326 4966.8454 244.3202 -113154.9951 990.0116 1.2977 0.0000 35544.5962 -52666.4256 311.4196 -88211.0218 -52485.7023 310.5580 -12086.1147 56.1717 455164.7125 24.0791 22.4246 SMD 831800 -15.2648 -10.3259 -2.70624 0 0 -81.2065 PRESSURE: 831800 -11459.8 -114.441 261.292 -114.441 -11511.2 242.948 274.04 246.679 -13447.6 GPRESSURE: 831800 700.533 -34.8467 208.861 -72.0731 766.488 47.5043 317.095 67.5689 -1490.65 PRESSAVG: 831800 687.425 -140.181 80.1277 -140.181 636.677 -73.3646 90.8375 -77.2209 -1328.26 GPRESSAVG: 831800 681.955 -142.387 82.2111 -150.023 641.342 -85.7694 91.6288 -78.8597 -1321.95 ENERGY: 831800 6458.5462 12325.1747 4993.6966 240.2146 -113095.7782 983.7552 1.2969 0.0000 35334.5683 -52758.5257 309.5795 -88093.0940 -52572.0203 310.3686 -12139.5366 -7.8747 455553.6960 -1.3860 0.4496 SMD 831900 -15.1529 -10.5223 -3.19309 0 -0 87.5745 PRESSURE: 831900 -11343.5 -226.259 404.922 -226.259 -11884.6 18.8562 408.428 21.3894 -13239.2 GPRESSURE: 831900 694.313 -296.191 395.161 -327.834 301.573 100.2 439.478 65.2343 -1036.66 PRESSAVG: 831900 778.731 -38.5307 160.13 -38.5307 481.893 61.4838 169.165 60.1978 -1294.11 GPRESSAVG: 831900 774.864 -35.8064 150.104 -36.2902 476.922 78.3884 167.994 60.1857 -1289.07 ENERGY: 831900 6404.4462 12408.0931 4969.8827 245.7853 -112901.6658 867.2537 0.9557 0.0000 35290.1668 -52715.0824 309.1905 -88005.2492 -52530.3882 310.1186 -12155.7910 -13.5916 455851.8336 -11.1629 -12.4295 SMD 832000 -15.1144 -11.4928 -3.41609 0 -0 164.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 832000 -10798.3 -224.173 -23.1174 -224.173 -12192.4 42.1794 -14.7537 42.561 -13433.9 GPRESSURE: 832000 1051.77 -277.858 62.5168 -276.627 146.917 184.867 218.772 6.08967 -1193.81 PRESSAVG: 832000 774.842 -207.357 171.317 -207.357 432.64 3.89203 176.321 6.09842 -1215.17 GPRESSAVG: 832000 778.667 -217.876 175.802 -195.178 435.053 -10.7842 181.757 22.851 -1215.28 TIMING: 832000 CPU: 18986.9, 0.0228687/step Wall: 18986.9, 0.0228687/step, 32.8292 hours remaining, 176.097656 MB of memory 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 6358.3414 12170.1618 5016.8608 271.7083 -112998.8281 1060.0246 0.7563 0.0000 35391.9921 -52728.9828 310.0826 -88120.9749 -52545.6899 309.6777 -12141.5435 1.6263 455303.9007 -2.5629 -0.5194 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 -15.0897 -11.0554 -3.27488 0 -0 115.293 PRESSURE: 832100 -11440.2 -354.263 130.974 -354.263 -11921.9 -108.462 140.362 -113.146 -13436.3 GPRESSURE: 832100 584.797 -466.322 168.362 -268.197 297.025 -125.468 126.848 -47.2678 -1285.02 PRESSAVG: 832100 683.058 -181.965 164.93 -181.965 502.863 -24.4643 175.116 -25.4353 -1161.89 GPRESSAVG: 832100 680.591 -177.779 168.192 -191.902 507.395 -13.5272 175.144 -35.9039 -1166.9 ENERGY: 832100 6383.7639 12429.4647 5001.3360 263.0356 -113164.1624 1026.6230 0.6628 0.0000 35428.8362 -52630.4401 310.4054 -88059.2764 -52442.5400 310.3634 -12266.1244 -134.4002 456392.1831 8.0089 7.0288 SMD 832200 -15.5576 -9.87562 -3.30069 0 -0 123.911 PRESSURE: 832200 -11500.5 -325.329 322.788 -325.329 -11712.6 106.373 331.977 102.35 -13573.7 GPRESSURE: 832200 850.286 -100.681 128.68 -164.681 424.469 114.782 307.545 138.137 -1183.29 PRESSAVG: 832200 651.565 -179.919 206.423 -179.919 560.772 95.3077 215.097 90.6176 -1161.38 GPRESSAVG: 832200 657.906 -162.925 201.667 -178.852 552.636 87.0527 205.405 91.7879 -1159.17 ENERGY: 832200 6383.7530 12360.2294 4970.9312 247.2906 -112931.5167 967.3176 0.7650 0.0000 35361.0199 -52640.2099 309.8113 -88001.2298 -52452.1810 310.8540 -12262.2400 30.4896 456231.6320 16.9864 17.1226 LDB: ============= START OF LOAD BALANCING ============== 19000.1 LDB: ============== END OF LOAD BALANCING =============== 19000.1 SMD 832300 -15.1949 -10.152 -2.52093 0 0 -147.319 PRESSURE: 832300 -11562.5 95.4918 -65.6585 95.4918 -11290.5 149.63 -39.4046 151.2 -13181 GPRESSURE: 832300 916.079 44.3169 135.047 -162.092 929.704 222.882 -20.704 307.143 -1033 PRESSAVG: 832300 661.761 -112.802 -24.3375 -112.802 615.427 28.995 -5.4056 30.121 -1264.73 GPRESSAVG: 832300 663.886 -127.691 -13.1899 -118.827 611.817 34.7142 -5.36359 30.2347 -1264.53 ENERGY: 832300 6445.5288 12360.1759 4913.2628 258.1946 -113152.0428 1138.3797 2.5115 0.0000 35472.7886 -52561.2008 310.7905 -88033.9894 -52375.4191 310.3607 -12011.3373 270.9284 456866.6180 4.1534 3.7259 LDB: ============= START OF LOAD BALANCING ============== 19002.4 LDB: TIME 19002.4 LOAD: AVG 1.56266 MAX 1.60999 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28413 LDB: TIME 19002.4 LOAD: AVG 1.56266 MAX 1.60999 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28413 LDB: ============== END OF LOAD BALANCING =============== 19002.4 SMD 832400 -15.7758 -10.1946 -3.3312 0 -0 133.816 PRESSURE: 832400 -11157.2 182.482 283.936 182.482 -11233.1 -188.37 303.617 -194.827 -13311.3 GPRESSURE: 832400 979.239 198.178 315.881 217.574 814.573 -178.832 141.259 -113.08 -1430.84 PRESSAVG: 832400 688.463 -106.967 134.987 -106.967 677.917 51.803 159.418 51.1579 -1365.74 GPRESSAVG: 832400 686.531 -108.479 127.742 -98.4005 682.499 55.9985 171.749 54.4721 -1367.05 ENERGY: 832400 6348.3405 12428.5593 4953.2202 239.4230 -113009.6725 1122.8251 2.2815 0.0000 35339.6352 -52575.3877 309.6239 -87915.0229 -52386.3325 310.4313 -11900.5367 120.9917 457263.1393 0.2142 0.6602 SMD 832500 -15.7363 -10.342 -3.60285 0 -0 227.839 PRESSURE: 832500 -11847.2 -12.3842 488.062 -12.3842 -12090 111.025 508.624 103.847 -13321 GPRESSURE: 832500 325.936 81.4237 290.293 -99.8032 257.969 113.778 170.215 16.7471 -1176.18 PRESSAVG: 832500 580.76 -62.1091 214.902 -62.1091 619.838 89.216 231.991 84.9803 -1173.1 GPRESSAVG: 832500 586.057 -53.107 216.535 -73.6394 623.412 88.8867 224.807 83.4094 -1174.65 ENERGY: 832500 6408.8785 12217.4140 4968.2227 258.8448 -112943.0374 1133.6854 2.0062 0.0000 35296.2469 -52657.7388 309.2438 -87953.9858 -52470.8263 310.1347 -12419.3630 -197.4239 457026.0713 9.1667 11.6048 SMD 832600 -15.444 -10.369 -2.8708 0 0 -26.8172 PRESSURE: 832600 -11840.6 174.149 109.842 174.149 -11380.5 344.6 130.08 340.404 -13365.8 GPRESSURE: 832600 418.553 203.216 -29.0814 160.952 945.405 339.697 53.2272 -22.0119 -1212.65 PRESSAVG: 832600 595.102 -93.4209 141.326 -93.4209 576.177 26.4234 160.217 22.7373 -1154.57 GPRESSAVG: 832600 592.883 -110.599 138.55 -79.3836 576.628 16.2391 167.528 27.5914 -1153.56 ENERGY: 832600 6336.1872 12421.1009 4962.5152 245.2063 -113333.4441 1416.0770 1.7657 0.0000 35364.8716 -52585.7202 309.8450 -87950.5918 -52399.0807 309.7001 -12195.6392 50.4345 456737.5037 5.5697 5.3174 SMD 832700 -15.4765 -10.1073 -2.10963 0 0 -291.594 PRESSURE: 832700 -11682.2 86.4208 -7.14466 86.4208 -11961.9 83.6008 22.5769 72.8887 -14225.4 GPRESSURE: 832700 422.364 171.642 189.809 82.903 400.538 -96.3621 33.8104 1.68442 -2013.86 PRESSAVG: 832700 602.939 -102.998 151.16 -102.998 686.11 56.5659 178.031 45.272 -1275.81 GPRESSAVG: 832700 603.953 -88.4365 160.039 -101.871 686.773 59.8943 172.276 44.1927 -1283.14 ENERGY: 832700 6359.5475 12364.5072 4984.7018 253.0902 -112924.8335 969.6939 2.8750 0.0000 35367.7744 -52622.6436 309.8704 -87990.4180 -52439.7119 310.2086 -12623.1701 -396.9866 457420.7741 4.4132 2.5291 SMD 832800 -15.7478 -10.0263 -2.38096 0 0 -197.681 PRESSURE: 832800 -11631.1 -233.456 -223.654 -233.456 -11984.6 -55.9319 -200.74 -71.3576 -14065.4 GPRESSURE: 832800 696.755 -226.917 170.348 -98.1559 481.025 -138.629 159.526 -157.642 -1491.91 PRESSAVG: 832800 711.247 -28.8061 199.923 -28.8061 566.669 27.6498 225.255 13.1841 -1356.34 GPRESSAVG: 832800 704.729 -26.801 192.779 -20.4715 569.696 33.1968 230.737 -2.79333 -1347.62 ENERGY: 832800 6431.5366 12385.8527 4993.4034 232.1998 -113172.5666 1121.4017 2.2711 0.0000 35311.6609 -52694.2404 309.3788 -88005.9014 -52512.7852 309.9998 -12560.3528 -104.7095 455037.7240 -26.1401 -24.3990 SMD 832900 -15.7792 -10.0513 -3.5628 0 -0 212.535 PRESSURE: 832900 -11968.1 -202.752 136.24 -202.752 -11948.9 81.5812 156.963 77.3691 -13931.5 GPRESSURE: 832900 82.5205 -130.9 296.152 -120.062 611.245 148.467 138.05 209.333 -1679.76 PRESSAVG: 832900 645.108 -67.4358 236.501 -67.4358 737.872 131.657 259.327 123.03 -1338.43 GPRESSAVG: 832900 647.682 -74.2792 238.547 -83.7841 729.767 133.418 251.931 128.086 -1340.96 ENERGY: 832900 6374.7435 12309.8199 4994.0096 242.8758 -112962.4658 971.7697 2.0623 0.0000 35394.7526 -52672.4324 310.1068 -88067.1850 -52488.4711 310.1150 -12616.1419 -328.6634 456088.0445 14.8505 12.1644 SMD 833000 -15.637 -9.77424 -3.83573 0 -0 307.002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 833000 -10807.7 -104.155 85.3586 -104.155 -10610 -17.7094 96.0353 -24.4698 -13166 GPRESSURE: 833000 1144.51 -54.1991 119.426 -319.437 1279.74 117.233 97.9768 34.7201 -1048.93 PRESSAVG: 833000 545.45 -47.5519 230.512 -47.5519 762.839 112.589 244.067 107.61 -1350.7 GPRESSAVG: 833000 539.572 -53.6935 222.155 -52.8608 766.649 110.518 244.625 112 -1351.61 TIMING: 833000 CPU: 19009.7, 0.0228759/step Wall: 19009.7, 0.0228759/step, 32.8332 hours remaining, 176.097656 MB of memory 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 6335.2000 12373.3216 4952.9173 230.7756 -113161.1860 1230.2968 1.4133 0.0000 35323.9197 -52713.3418 309.4862 -88037.2614 -52523.3558 310.0611 -11527.9041 458.4411 456345.7791 -14.1358 -15.1289 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 -15.748 -10.155 -2.91022 0 0 -14.8619 PRESSURE: 833100 -11803.9 -212.751 -127.654 -212.751 -11364.2 197.023 -112.82 195.887 -13425.8 GPRESSURE: 833100 492.193 -437.056 186.917 -227.334 539.665 44.3953 135.395 147.214 -1451.61 PRESSAVG: 833100 660.196 -171.318 117.743 -171.318 837.538 75.2486 128.936 67.6249 -1401.09 GPRESSAVG: 833100 660.766 -161.858 124.433 -162.252 837.434 64.1454 130.32 57.9669 -1399.56 ENERGY: 833100 6367.1686 12281.6416 4919.9159 248.7695 -113082.8412 1111.6913 1.6214 0.0000 35510.1225 -52641.9104 311.1176 -88152.0329 -52451.6622 310.2111 -12197.9596 -139.9158 457105.8040 32.2156 32.8802 SMD 833200 -15.8846 -9.92173 -2.51862 0 0 -151.247 PRESSURE: 833200 -11042.6 178.76 192.678 178.76 -10909 409.935 202.99 406.597 -12879.3 GPRESSURE: 833200 1026.95 -88.3213 141.282 -14.9636 1317.14 253.608 116.454 55.2381 -832.65 PRESSAVG: 833200 606.728 -160.468 185.611 -160.468 693.652 99.5722 200.251 98.1627 -1377 GPRESSAVG: 833200 619.582 -168.875 182.365 -160.912 686.76 113.262 194.287 94.7786 -1380.36 ENERGY: 833200 6332.7616 12377.5011 4968.5780 240.3968 -112939.8239 1074.3649 0.9754 0.0000 35372.7565 -52572.4897 309.9141 -87945.2461 -52392.2142 309.7393 -11610.2949 503.8125 457179.3674 -25.5407 -24.6716 SMD 833300 -15.872 -10.1648 -3.13993 0 -0 64.245 PRESSURE: 833300 -10941.2 -55.0588 261.495 -55.0588 -11349.1 325.077 268.476 303.352 -13292.1 GPRESSURE: 833300 1144.17 -121.24 82.0056 43.1579 847.319 36.4358 202.563 52.6912 -1142.41 PRESSAVG: 833300 742.529 -116.955 129.946 -116.955 610.953 94.6329 135.365 84.6338 -1354.94 GPRESSAVG: 833300 732.441 -119.055 131.252 -110.652 615.838 83.8534 145.099 90.1132 -1350.7 ENERGY: 833300 6259.7497 12341.2978 4933.8983 243.7549 -113513.6131 1431.1860 1.4861 0.0000 35718.9696 -52583.2708 312.9474 -88302.2403 -52395.2727 310.0884 -11860.7891 283.0253 456301.2193 -0.4877 -0.8055 SMD 833400 -15.5647 -10.6617 -3.33945 0 -0 133.207 PRESSURE: 833400 -11637 -67.5459 -90.5934 -67.5459 -12084.5 57.3093 -81.9477 42.7517 -13712.7 GPRESSURE: 833400 260.659 -20.8875 -47.3267 -14.9321 -71.6154 -53.5829 -2.74851 87.2378 -1784.33 PRESSAVG: 833400 755.313 -83.5318 82.3761 -83.5318 724.912 144.091 92.7966 125.725 -1387.48 GPRESSAVG: 833400 756.238 -76.2318 85.1148 -88.4935 723.372 153.565 96.094 135.953 -1379.58 ENERGY: 833400 6440.2446 12185.6175 4984.5900 240.3049 -112949.0554 1081.1843 1.1273 0.0000 35367.0646 -52648.9222 309.8642 -88015.9868 -52473.3373 310.6947 -12478.0774 -531.7637 457628.5834 30.9165 33.3433 SMD 833500 -15.4745 -10.4924 -3.03129 0 -0 25.8086 PRESSURE: 833500 -10819.2 -406.924 243.205 -406.924 -11137.3 281.712 253.348 282.32 -12283.9 GPRESSURE: 833500 1327 -342.068 216.385 -386.168 1090.52 401.305 6.89609 200.548 -202.775 PRESSAVG: 833500 673.248 -174.853 124.911 -174.853 458.619 125.605 132.133 116.358 -1148.22 GPRESSAVG: 833500 673.6 -181.066 130.708 -170.875 462.231 128.631 123.807 103.382 -1155.26 ENERGY: 833500 6392.0622 12173.1967 5003.8356 260.5553 -113228.1334 1487.7617 0.6579 0.0000 35254.1477 -52655.9162 308.8749 -87910.0639 -52469.6468 309.8437 -11413.4816 738.2501 456569.0842 -5.4504 -6.4778 SMD 833600 -15.7672 -10.003 -3.19589 0 -0 82.6433 PRESSURE: 833600 -11018.4 64.8515 418.49 64.8515 -11150.7 77.3827 427.267 71.9996 -13040.7 GPRESSURE: 833600 991.138 -160.842 310.195 -5.22647 892.22 76.3526 190.393 45.7314 -1036.66 PRESSAVG: 833600 697.261 -54.1937 128.809 -54.1937 569.555 24.3372 139.223 24.6025 -1334.97 GPRESSAVG: 833600 689.393 -54.4215 118.387 -64.6551 572.717 25.1445 141.223 20.5835 -1336.85 ENERGY: 833600 6359.5730 12314.9654 4936.9489 239.1369 -113387.2076 1435.8698 0.8148 0.0000 35434.8540 -52665.0448 310.4582 -88099.8988 -52479.7185 309.3835 -11736.6059 282.2340 456701.0512 -22.7192 -24.9124 SMD 833700 -15.533 -10.42 -2.85058 0 0 -37.6632 PRESSURE: 833700 -11226 -31.9516 249.599 -31.9516 -11193.2 -67.8988 263.321 -77.3284 -13621.8 GPRESSURE: 833700 555.855 16.7736 257.845 -91.5877 511.529 -102.611 204.476 67.8696 -1413.73 PRESSAVG: 833700 679.267 -133.151 89.5389 -133.151 547.497 111.988 101.479 104.399 -1281.99 GPRESSAVG: 833700 688.531 -131.908 90.651 -120.031 552.071 111.874 100.899 104.642 -1283.91 ENERGY: 833700 6381.2634 12302.4641 5012.6229 241.5501 -113080.7003 1067.7019 1.4873 0.0000 35434.6800 -52638.9306 310.4566 -88073.6106 -52449.2729 309.8589 -12013.6753 -115.4494 457742.2785 -18.4072 -14.4358 SMD 833800 -15.3446 -10.0167 -2.8034 0 0 -54.4027 PRESSURE: 833800 -11576.9 -106.534 311.889 -106.534 -11879.6 -62.9402 329.093 -61.4356 -13973.1 GPRESSURE: 833800 507.075 -175.81 247.687 -1.25045 244.978 -93.6455 225.795 -84.3737 -1679.94 PRESSAVG: 833800 759.275 -119.328 183.878 -119.328 596.388 9.82412 200.548 5.22567 -1325.95 GPRESSAVG: 833800 754.226 -115.725 181.578 -127.108 597.846 5.11518 200.443 16.9312 -1319.95 ENERGY: 833800 6424.9106 12416.5060 4990.2457 267.0123 -113345.7105 1243.8136 1.9315 0.0000 35307.3665 -52693.9244 309.3412 -88001.2909 -52514.2344 310.2559 -12476.5235 -309.2945 457293.2688 9.9037 10.7063 SMD 833900 -15.6253 -9.67776 -2.65088 0 0 -107.735 PRESSURE: 833900 -11829.9 -114.811 309.389 -114.811 -11871 163.905 318.254 160.553 -13424.3 GPRESSURE: 833900 514.527 -165.218 212.417 -10.0624 467.46 160.625 190.137 53.3686 -1161.91 PRESSAVG: 833900 709.523 -114.851 221.993 -114.851 613.531 -4.89365 233.152 -8.16389 -1261.62 GPRESSAVG: 833900 720.418 -114.32 220.219 -112.651 606.387 5.59054 236.889 -17.2705 -1262.35 ENERGY: 833900 6323.7409 12300.4181 5025.5602 268.1812 -113182.4380 1176.7180 0.8592 0.0000 35368.1375 -52718.8230 309.8736 -88086.9604 -52533.7836 310.1820 -12375.0842 -59.9744 457008.9120 20.4791 21.4858 SMD 834000 -15.622 -9.6839 -2.14599 0 0 -283.478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 834000 -11959.6 -136.66 190.555 -136.66 -11845.1 421.611 205.235 429.508 -13342.7 GPRESSURE: 834000 488.195 -120.138 3.27927 -86.8193 423.093 301.443 148.035 63.687 -1161.07 PRESSAVG: 834000 686.439 -104.364 201.682 -104.364 570.849 132.706 211.307 137.332 -1236.72 GPRESSAVG: 834000 681.762 -106.724 204.473 -95.5543 578.087 122.773 203.585 128.03 -1236.34 TIMING: 834000 CPU: 19032.6, 0.0228423/step Wall: 19032.6, 0.0228423/step, 32.7787 hours remaining, 176.097656 MB of memory 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 6311.2577 12296.6033 5030.9703 255.6688 -113392.9472 1322.2479 0.8172 0.0000 35527.1080 -52648.2739 311.2664 -88175.3820 -52456.4254 309.8195 -12382.4649 -83.2609 456744.1354 6.8574 7.8370 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 -15.5995 -9.63152 -2.24372 0 0 -249.873 PRESSURE: 834100 -11125.3 217.062 -58.8643 217.062 -11361.5 355.661 -44.4334 352.447 -13090 GPRESSURE: 834100 884.415 128.582 -52.6825 102.918 1118.12 47.5653 20.4838 68.0621 -1056.45 PRESSAVG: 834100 611.695 -57.4268 152.111 -57.4268 689.204 112.884 170.035 115.932 -1363.38 GPRESSAVG: 834100 610.52 -61.5528 159.592 -69.0024 681.708 108.556 180.262 132.905 -1360.7 ENERGY: 834100 6373.0788 12226.0732 4942.3803 241.6053 -113205.1915 1335.7381 0.5932 0.0000 35356.1283 -52729.5942 309.7684 -88085.7225 -52541.8560 310.0385 -11858.9383 315.3611 457652.1251 -20.8281 -22.8247 SMD 834200 -15.509 -9.81136 -2.97619 0 -0 4.23398 PRESSURE: 834200 -11919.2 -176.314 273.45 -176.314 -12509.2 210.629 282.535 202.908 -13307.4 GPRESSURE: 834200 354.849 -315.459 370.18 -197.251 75.455 113.993 241.852 6.37584 -1435.87 PRESSAVG: 834200 612.044 -64.5742 367.916 -64.5742 639.185 141.082 380.322 134.674 -1211.29 GPRESSAVG: 834200 610.621 -59.9069 375.155 -60.2498 637.473 143.984 365.355 136.485 -1220.01 ENERGY: 834200 6473.9682 12314.6242 5020.0510 240.6577 -113294.3260 1244.5972 0.4629 0.0000 35222.2955 -52777.6695 308.5958 -87999.9650 -52592.0974 309.5543 -12578.6016 -335.1887 457115.9767 13.3119 9.3600 SMD 834300 -15.7193 -10.54 -3.38525 0 -0 145.994 PRESSURE: 834300 -10821.5 -9.51617 168.816 -9.51617 -11469.6 -61.2047 169.917 -66.201 -12779.6 GPRESSURE: 834300 1172.94 30.8411 83.8034 22.7107 732.959 160.052 314.649 85.6985 -907.491 PRESSAVG: 834300 747.586 -25.7435 213.66 -25.7435 536.535 79.5319 216.097 74.4604 -1248.59 GPRESSAVG: 834300 753.243 -27.7336 202.02 -26.8535 535.551 81.2504 219.089 68.123 -1247.75 ENERGY: 834300 6361.0916 12244.8911 4952.8670 226.1583 -113227.1002 1246.8919 1.3641 0.0000 35450.3194 -52743.5168 310.5937 -88193.8363 -52553.4087 309.3362 -11690.2652 332.8038 456146.9475 11.8447 13.6798 SMD 834400 -15.4334 -10.171 -2.96659 0 -0 0.205597 PRESSURE: 834400 -11372.5 45.1504 -39.0851 45.1504 -11502.8 -110.294 -25.35 -105.604 -13389.3 GPRESSURE: 834400 527.586 -133.788 -34.614 24.0964 631.074 -64.3563 109.485 82.8967 -1816.85 PRESSAVG: 834400 728.287 -105.016 217.58 -105.016 611.745 6.80688 226.307 6.82884 -1415.61 GPRESSAVG: 834400 721.286 -99.083 208.688 -106.379 617.961 11.1428 227.484 14.5062 -1417.12 ENERGY: 834400 6438.5567 12288.9767 4979.3274 246.1572 -113294.0494 1248.8534 1.9566 0.0000 35305.2784 -52784.9429 309.3229 -88090.2213 -52599.3848 309.8601 -12088.1979 -219.3975 456831.4908 -25.1927 -25.9584 SMD 834500 -15.9803 -10.2271 -2.61838 0 0 -121.108 PRESSURE: 834500 -11518.9 174.146 226.06 174.146 -11779.2 266.595 246.24 264.958 -13452.3 GPRESSURE: 834500 573.029 38.9675 351.664 158.024 589.56 297.001 350.581 250.067 -1562.57 PRESSAVG: 834500 735.023 -14.0945 212.747 -14.0945 636.099 99.04 231.053 102.273 -1339.92 GPRESSAVG: 834500 743.064 -17.1339 223.661 -21.8516 638.243 95.3193 246.731 96.012 -1333.54 ENERGY: 834500 6390.6894 12292.7731 4979.8378 248.3960 -113204.7671 1057.6942 1.4923 0.0000 35407.5537 -52826.3305 310.2190 -88233.8842 -52634.0462 309.8097 -12250.1371 -133.3253 456900.9980 10.4022 15.9238 SMD 834600 -15.9154 -10.2732 -3.09027 0 -0 42.476 PRESSURE: 834600 -11077.1 -99.0365 274.098 -99.0365 -11713.6 183.62 287.755 177.388 -12964.1 GPRESSURE: 834600 1160.19 -109.133 429.45 -158.524 968.497 133.674 250.35 167.724 -909.918 PRESSAVG: 834600 669.935 15.4583 174.138 15.4583 555.9 32.8862 190.905 29.095 -1255.05 GPRESSAVG: 834600 671.782 19.1852 169.649 19.3574 554.435 29.3327 175.06 26.2592 -1251.28 ENERGY: 834600 6402.0545 12197.9970 4997.7913 245.6068 -113459.4638 1438.9198 1.1767 0.0000 35242.3311 -52933.5866 308.7714 -88175.9177 -52747.2703 309.2078 -11918.2940 406.2549 456017.6771 -9.7377 -8.3559 SMD 834700 -15.6683 -10.139 -3.38318 0 -0 143.883 PRESSURE: 834700 -11870.5 176.375 61.5065 176.375 -12394.5 -169.595 71.2423 -174.612 -13331 GPRESSURE: 834700 686.42 70.9789 131.251 31.2645 289.802 -87.6623 156.728 -34.2181 -1044.55 PRESSAVG: 834700 652.774 84.6969 60.7319 84.6969 562.536 52.0654 73.1474 45.6852 -1194.79 GPRESSAVG: 834700 645.183 81.41 59.8541 82.3272 560.704 56.2759 74.3631 59.1739 -1189.14 ENERGY: 834700 6482.0867 12362.8898 5014.8059 253.7583 -113511.3107 1229.2847 0.8868 0.0000 35205.7536 -52961.8449 308.4509 -88167.5985 -52780.1270 309.4050 -12532.0100 -22.7776 455704.2799 6.8383 5.5827 SMD 834800 -15.7546 -10.4018 -2.80345 0 0 -57.8586 PRESSURE: 834800 -11331.5 146.068 347.967 146.068 -11968.2 335.328 358.831 329.902 -13342.1 GPRESSURE: 834800 696.104 75.0821 220.85 77.2986 648.372 234.968 204.312 -109.459 -1175.97 PRESSAVG: 834800 679.952 46.4143 162.179 46.4143 455.187 -52.3486 170.515 -57.3754 -1169.6 GPRESSAVG: 834800 683.277 55.3991 168.921 52.6181 452.627 -61.7558 163.014 -65.3795 -1174.99 ENERGY: 834800 6441.5988 12292.8542 5009.2792 255.0523 -113166.5341 1267.6684 0.9840 0.0000 35088.0742 -52811.0231 307.4199 -87899.0972 -52632.1229 308.7719 -12213.9184 56.1680 457161.6650 -11.4863 -13.0299 SMD 834900 -15.7259 -9.85205 -2.45994 0 0 -177.54 PRESSURE: 834900 -10910.4 86.987 179.477 86.987 -11906.6 33.9246 187.302 27.3078 -13238.9 GPRESSURE: 834900 1270.29 141.267 128.072 100.835 757.8 39.0367 31.6957 -63.5835 -1213.16 PRESSAVG: 834900 648.014 24.5256 139.112 24.5256 584.916 15.4785 148.253 5.76718 -1263.12 GPRESSAVG: 834900 645.371 17.4686 139.962 17.3727 583.875 14.4754 148.531 8.92115 -1270.45 ENERGY: 834900 6389.0184 12413.6875 4968.0868 222.6208 -113578.3982 1524.9310 1.0105 0.0000 35192.2898 -52866.7534 308.3330 -88059.0432 -52679.4888 309.5116 -12018.6141 271.6410 455608.6371 -10.0632 -13.7334 SMD 835000 -15.5881 -9.83273 -2.66822 0 0 -105.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 835000 -11229.4 139.479 122.079 139.479 -12178.8 108.653 129.662 111.029 -13334.8 GPRESSURE: 835000 559.724 82.403 213.933 78.6143 113.027 109.708 207.521 -32.5823 -1500.38 PRESSAVG: 835000 648.683 -47.9626 98.9642 -47.9626 660.414 28.7644 104.875 25.5144 -1165.24 GPRESSAVG: 835000 648.983 -41.6682 92.1525 -38.9991 659.366 30.8707 114.013 15.2755 -1166.98 TIMING: 835000 CPU: 19055.4, 0.0228517/step Wall: 19055.4, 0.0228517/step, 32.7859 hours remaining, 176.097656 MB of memory 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 6392.9618 12198.0842 5002.8405 245.0352 -113000.8996 1153.1476 1.6233 0.0000 35199.5236 -52807.6834 308.3963 -88007.2070 -52620.1216 309.5930 -12247.6773 -275.8758 456195.2572 47.9509 47.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING COORDINATES TO DCD FILE AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES SMD 835100 -15.9862 -10.2634 -2.9994 0 -0 9.17087 PRESSURE: 835100 -11825.7 53.3367 -201.724 53.3367 -11929.6 3.98408 -187.065 13.179 -13579.9 GPRESSURE: 835100 -20.0016 26.9586 32.8345 -193.889 226.429 115.524 -7.28404 24.6553 -1658.75 PRESSAVG: 835100 657.5 43.8732 79.211 43.8732 620.84 63.4908 91.6304 69.5226 -1284.91 GPRESSAVG: 835100 661.432 26.1582 83.1682 42.9861 624.049 81.1263 96.1354 73.4904 -1283.82 ENERGY: 835100 6382.4445 12393.1283 5021.1704 238.4446 -112998.4514 925.0894 1.5722 0.0000 35227.5523 -52809.0497 308.6419 -88036.6020 -52624.4664 309.3058 -12445.0814 -484.1063 456126.3902 -2.1900 0.5528 SMD 835200 -15.9276 -10.2079 -3.0073 0 -0 11.5682 PRESSURE: 835200 -12005.3 -90.1592 -50.6732 -90.1592 -11629.1 -8.51139 -39.6264 3.12769 -13093.1 GPRESSURE: 835200 394.306 -68.9267 -8.47561 -35.9243 797.034 127.797 -84.0859 161.139 -777.476 PRESSAVG: 835200 680.355 9.10717 64.6927 9.10717 659.875 57.1337 77.4736 66.7785 -1334.11 GPRESSAVG: 835200 683.587 10.4575 67.3353 5.27314 665.244 43.7882 74.3711 72.0705 -1329.89 ENERGY: 835200 6406.7433 12377.3258 4983.2594 234.1687 -113407.5738 1220.3802 1.6596 0.0000 35368.2744 -52815.7622 309.8748 -88184.0366 -52631.2818 309.7669 -12242.5138 137.9546 455579.5304 2.0398 6.3145 SMD 835300 -15.6663 -9.98203 -3.0868 0 -0 38.8386 PRESSURE: 835300 -11396.7 210.773 251.913 210.773 -11309.2 -115.933 252.534 -108.562 -13717.2 GPRESSURE: 835300 729.507 113.361 326.077 341.37 997.977 -105.637 78.0913 76.8893 -1329.71 PRESSAVG: 835300 657.689 -46.9102 73.9693 -46.9102 657.724 73.2215 81.516 83.7991 -1342.99 GPRESSAVG: 835300 637.809 -39.3963 72.6023 -41.0189 652.755 71.1752 74.8889 92.3216 -1337.57 ENERGY: 835300 6428.4877 12306.1771 4940.4520 241.9288 -113353.9605 1172.9196 0.5630 0.0000 35480.4301 -52783.0022 310.8575 -88263.4323 -52597.1249 310.3422 -12141.0345 132.5915 455929.1279 -9.1910 -15.6698 SMD 835400 -15.6489 -10.6904 -2.99254 0 -0 5.74431 PRESSURE: 835400 -11697.8 -342.532 -135.492 -342.532 -11971.1 230.844 -130.629 237.445 -12944.2 GPRESSURE: 835400 525.97 -319.693 -137.423 -161.958 415.478 244.569 74.4481 434.561 -1045.93 PRESSAVG: 835400 681.137 -105.772 -26.8542 -105.772 491.512 69.5841 -22.9238 79.9538 -1263.53 GPRESSAVG: 835400 690.892 -100.893 -24.9334 -106.262 486.668 69.6195 -19.6721 75.7032 -1264.87 ENERGY: 835400 6471.3692 12307.4377 4989.9869 237.9527 -113428.8848 1215.9938 0.7365 0.0000 35397.7533 -52807.6547 310.1331 -88205.4080 -52623.2138 310.3261 -12204.3661 -34.8282 456377.1906 -30.2946 -29.1044 SMD 835500 -15.4078 -10.5554 -3.58311 0 -0 210.56 PRESSURE: 835500 -11111 -432.376 -202.08 -432.376 -11102.9 -30.3253 -202.758 -21.2721 -12970.5 GPRESSURE: 835500 1053.9 -336.587 -132.379 -315.621 1076.27 -13.7869 43.9738 190.703 -749.131 PRESSAVG: 835500 627.324 -127.114 130.928 -127.114 576.297 64.3458 133.722 69.5182 -1279.05 GPRESSAVG: 835500 630.181 -124.684 137.547 -131.335 583.091 64.6981 126.019 65.7141 -1283.15 ENERGY: 835500 6492.2128 12205.5201 4967.5752 249.8848 -113455.8629 1324.0827 0.3783 0.0000 35426.0316 -52790.1775 310.3809 -88216.2091 -52609.4420 310.5807 -11728.1468 460.3446 455478.9347 -25.1439 -23.2919 SMD 835600 -14.9719 -10.3293 -3.32564 0 -0 120.767 PRESSURE: 835600 -11875.9 -124.468 -217.932 -124.468 -11971 -299.192 -209.604 -291.091 -13941.6 GPRESSURE: 835600 -65.8382 5.11372 -78.9141 -52.412 185.707 -83.25 17.6652 10.3896 -1452.62 PRESSAVG: 835600 724.804 -160.39 73.6077 -160.39 639.743 23.8763 77.717 32.7702 -1313.81 GPRESSAVG: 835600 723.103 -162.734 73.0649 -159.868 634.407 22.1418 92.4365 31.5728 -1314.01 ENERGY: 835600 6651.5111 12246.1867 5006.0876 249.3710 -113294.1487 1180.4949 0.8839 0.0000 35181.6046 -52778.0090 308.2393 -87959.6136 -52598.0336 310.2565 -12596.1652 -444.2514 456943.8844 16.9121 14.5015 SMD 835700 -14.8875 -10.5909 -2.71332 0 0 -92.2953 PRESSURE: 835700 -11599.3 -177.859 -36.2111 -177.859 -11736.8 -193.699 -26.3855 -184.55 -13692.1 GPRESSURE: 835700 391.881 -67.2885 -47.5422 48.3005 435.958 -44.7887 126.329 -37.0159 -1422.39 PRESSAVG: 835700 645.097 -168.03 80.0628 -168.03 568.192 -54.2895 89.5385 -46.6459 -1280.36 GPRESSAVG: 835700 639.643 -172.084 69.7349 -168.111 572.678 -42.7397 78.8941 -52.8508 -1275.91 ENERGY: 835700 6488.7568 12278.1933 5034.2510 234.4891 -113267.5746 1197.2623 0.8825 0.0000 35194.4841 -52839.2554 308.3522 -88033.7396 -52653.3343 310.7895 -12342.7095 -198.1838 456392.4794 -22.3584 -21.1953 SMD 835800 -15.2516 -10.4125 -2.52248 0 0 -158.94 PRESSURE: 835800 -11579 137.129 -105.683 137.129 -11060.2 -107.255 -95.4757 -108.025 -13150 GPRESSURE: 835800 810.295 -7.27049 -40.9345 -95.2711 1017.23 -79.2006 -113.476 -68.2688 -925.404 PRESSAVG: 835800 738.114 -204.577 43.8729 -204.577 535.046 -48.4833 51.3441 -41.8581 -1245.72 GPRESSAVG: 835800 746.368 -205.655 41.5949 -207.72 542.771 -52.2057 57.0631 -37.281 -1255.96 ENERGY: 835800 6369.5399 12338.6124 5031.7022 234.9430 -113276.2184 1328.7796 0.6287 0.0000 35166.0220 -52805.9906 308.1028 -87972.0127 -52615.3750 309.7393 -11929.7442 300.7075 456325.2740 9.1459 11.0610 SMD 835900 -15.9543 -9.78436 -2.62241 0 0 -124.573 PRESSURE: 835900 -11693.6 -424.056 -152.417 -424.056 -11526.2 -526.69 -136.745 -529.551 -13387 GPRESSURE: 835900 780.517 -351.312 -208.166 -542.164 657.279 -351.557 -152.125 -255.361 -1073.19 PRESSAVG: 835900 647.609 -154.427 80.8841 -154.427 564.445 -25.8781 92.0262 -28.1347 -1281.21 GPRESSAVG: 835900 643.666 -152.277 91.3292 -156.6 556.442 -18.4802 92.5093 -35.1171 -1284.78 ENERGY: 835900 6427.8692 12312.3662 5011.8098 249.8093 -113214.6301 1273.6895 1.4742 0.0000 35161.3359 -52776.2762 308.0618 -87937.6120 -52595.4122 309.3962 -12202.2570 121.5338 455671.7325 -23.0504 -28.2230 SMD 836000 -15.4293 -10.2227 -2.617 0 0 -126.8 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 836000 -11267.5 6.26578 359.2 6.26578 -11548 15.7761 364.516 8.40002 -12971.3 GPRESSURE: 836000 754.354 -100.565 172.162 199.213 798.481 -39.8232 115.763 28.7791 -1006.1 PRESSAVG: 836000 755.302 -90.9544 76.0092 -90.9544 612.805 2.96953 89.0915 -3.50852 -1227.83 GPRESSAVG: 836000 752.925 -96.917 67.0974 -78.3306 606.641 -6.57726 86.6875 8.52873 -1219.64 TIMING: 836000 CPU: 19078.2, 0.0228037/step Wall: 19078.2, 0.0228037/step, 32.7106 hours remaining, 176.097656 MB of memory 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 6381.9478 12333.8488 4984.3961 242.7868 -113183.7516 1222.5665 0.7030 0.0000 35332.6138 -52684.8887 309.5624 -88017.5025 -52497.5533 309.5150 -11928.9350 182.2450 455690.5775 46.7582 46.6435 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 -15.2313 -10.5735 -2.93769 0 0 -15.7416 PRESSURE: 836100 -11756.1 -100.401 363.764 -100.401 -11333.3 353.149 360.88 347.362 -12610.5 GPRESSURE: 836100 361.02 1.79967 314.965 -118.257 822.833 106.181 142.857 147.3 -1073.11 PRESSAVG: 836100 697.289 -83.8222 12.486 -83.8222 568.884 106.268 14.2273 99.8874 -1316.24 GPRESSAVG: 836100 698.037 -75.8053 19.0043 -87.7458 585.91 98.7045 19.7852 98.0582 -1320.74 ENERGY: 836100 6330.7581 12411.3931 5028.7867 252.8963 -113113.6896 1132.7566 0.5519 0.0000 35305.0513 -52651.4956 309.3209 -87956.5468 -52457.8009 310.5104 -11899.9833 36.9128 456468.7051 -16.6891 -12.2655 SMD 836200 -15.4676 -10.5434 -3.27436 0 -0 100.87 PRESSURE: 836200 -10924.9 -196.859 -41.3371 -196.859 -11675.9 330.281 -36.8308 325.056 -13029.3 GPRESSURE: 836200 1132.53 -219.463 120.951 -264.729 685.01 272.392 78.7975 158.692 -1019.17 PRESSAVG: 836200 743.579 -107.978 157.693 -107.978 631.92 -4.43736 157.172 -10.8562 -1288.47 GPRESSAVG: 836200 749.862 -111.804 156.247 -107.567 622.174 6.55101 151.98 -20.0816 -1286.53 ENERGY: 836200 6329.2801 12384.2501 5020.7334 231.3859 -113461.3337 1350.0859 0.4239 0.0000 35450.1659 -52695.0085 310.5923 -88145.1744 -52504.3676 310.0305 -11876.7244 266.1222 456063.0895 29.0102 28.5005 LDB: ============= START OF LOAD BALANCING ============== 19091.5 LDB: ============== END OF LOAD BALANCING =============== 19091.5 SMD 836300 -15.93 -10.4534 -2.9582 0 0 -9.3088 PRESSURE: 836300 -11251.6 260.761 -382.335 260.761 -11852.4 135.276 -372.835 138.8 -13738 GPRESSURE: 836300 479.897 -112.607 -212.422 -2.81821 444.515 -136.645 -30.9364 -233.458 -1702.63 PRESSAVG: 836300 796.876 0.936684 -105.389 0.936684 605.629 32.411 -100.029 35.2503 -1404.55 GPRESSAVG: 836300 800.269 -5.77932 -96.9441 -3.50895 598.995 25.2685 -90.9477 32.2442 -1394.71 ENERGY: 836300 6489.2104 12268.7454 4922.6602 244.7194 -113249.0783 1166.0670 0.4403 0.0000 35370.1454 -52787.0901 309.8912 -88157.2355 -52602.0615 310.2995 -12280.6734 -259.4073 456651.2289 -0.6809 1.5178 LDB: ============= START OF LOAD BALANCING ============== 19093.7 LDB: TIME 19093.7 LOAD: AVG 1.5611 MAX 1.60507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28127 LDB: TIME 19093.7 LOAD: AVG 1.5611 MAX 1.60507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28127 LDB: ============== END OF LOAD BALANCING =============== 19093.7 SMD 836400 -15.7821 -10.318 -2.60675 0 0 -131.748 PRESSURE: 836400 -10422.1 137.469 -265.491 137.469 -11723.5 340.747 -261.57 344.568 -13569.9 GPRESSURE: 836400 1348.13 92.2277 15.7899 105.905 706.407 59.0922 -4.78459 150.331 -1523.03 PRESSAVG: 836400 828.435 -56.8601 18.2185 -56.8601 521.029 40.4192 25.9675 45.768 -1419.24 GPRESSAVG: 836400 819.788 -43.1075 14.8587 -62.3344 533.68 39.2393 21.8381 47.395 -1424.42 ENERGY: 836400 6331.4845 12261.2116 4981.2790 244.7700 -113410.0635 1315.1584 0.4469 0.0000 35542.2799 -52733.4332 311.3994 -88275.7131 -52543.1669 310.9085 -11905.1714 177.1696 456219.3222 -23.2594 -23.6516 SMD 836500 -15.8231 -10.3113 -3.03751 0 -0 17.5486 PRESSURE: 836500 -11198.7 -91.1669 -116.056 -91.1669 -11228.2 505.217 -112.011 513.864 -13894.3 GPRESSURE: 836500 1045.34 -37.2944 181.386 71.7342 1098.35 180.71 84.0029 234.428 -1661.78 PRESSAVG: 836500 820.717 -27.1697 -75.8544 -27.1697 610.891 120.5 -71.1966 127.019 -1459.78 GPRESSAVG: 836500 819.231 -28.6247 -78.6862 -23.8633 606.938 123.89 -73.4821 136.484 -1466.1 ENERGY: 836500 6463.6354 12270.4342 4962.8412 256.3960 -113088.1976 1176.7710 0.9033 0.0000 35235.0312 -52722.1853 308.7074 -87957.2165 -52543.8809 310.6591 -12107.0343 160.6376 456159.3504 -9.3908 -13.3098 SMD 836600 -15.9137 -10.0992 -3.03781 0 -0 17.3033 PRESSURE: 836600 -11213.6 -269.159 -200.854 -269.159 -12060.9 574.992 -193.332 586.031 -13886.8 GPRESSURE: 836600 743.3 -226.013 -85.8422 -85.3055 419.904 245.117 -259.563 130.067 -1798.43 PRESSAVG: 836600 662.746 -45.2964 -32.1111 -45.2964 636.338 145.623 -27.7099 153.793 -1340.56 GPRESSAVG: 836600 662.022 -55.0816 -30.442 -35.313 640.301 137.07 -40.0667 160.399 -1336.86 ENERGY: 836600 6456.1185 12283.1010 5004.8840 238.2571 -113269.1877 1135.1698 0.8162 0.0000 35446.5924 -52704.2488 310.5610 -88150.8411 -52517.2471 310.3847 -12387.1156 -211.7433 456270.3775 -13.8260 -11.5113 SMD 836700 -16.3374 -10.3431 -2.96791 0 0 -7.32575 PRESSURE: 836700 -11242.3 250.385 -157.022 250.385 -12196.2 181.836 -149.95 194.111 -13241.4 GPRESSURE: 836700 1001.15 111.996 -137.85 146.572 461.94 -32.1013 -113.5 -39.9438 -1367.98 PRESSAVG: 836700 774.985 -102.602 -50.7028 -102.602 639.167 85.9532 -41.553 99.6281 -1353.67 GPRESSAVG: 836700 779.253 -95.5399 -56.9881 -105.238 631.799 88.7354 -29.8985 95.6382 -1354.98 ENERGY: 836700 6403.7700 12430.6380 5026.8432 248.9664 -113461.3951 1219.8962 0.8924 0.0000 35425.8241 -52704.5648 310.3790 -88130.3889 -52516.2312 311.0638 -12226.6424 31.7028 455763.0609 20.1611 18.6905 SMD 836800 -16.0721 -10.1623 -3.17634 0 -0 64.7338 PRESSURE: 836800 -11418.1 -12.2743 47.3588 -12.2743 -11733.2 -17.7205 49.8935 -9.72408 -13559.3 GPRESSURE: 836800 775.997 -238.108 -5.22837 -58.2744 731.084 15.4695 68.4223 100.205 -1526.21 PRESSAVG: 836800 801.225 -6.75889 -21.2234 -6.75889 631.024 78.99 -14.9961 86.7588 -1479.28 GPRESSAVG: 836800 800.177 -12.1011 -28.7718 -20.1538 626.205 75.2019 -9.04173 89.9481 -1478.64 ENERGY: 836800 6479.9378 12350.8165 4964.8881 242.8788 -113433.1919 1210.6728 0.4944 0.0000 35438.4495 -52745.0539 310.4897 -88183.5034 -52569.9641 311.5074 -12236.8721 -6.3754 455852.9567 -15.6786 -17.4200 SMD 836900 -15.8852 -10.3313 -3.15839 0 -0 58.1511 PRESSURE: 836900 -11140.7 -253.234 192.525 -253.234 -11351.2 373.507 195.974 375.523 -12658.5 GPRESSURE: 836900 1142.68 -182.325 71.6358 -239.624 1292.11 338.147 111.985 247.176 -687.277 PRESSAVG: 836900 638.256 3.44142 -3.22661 3.44142 655.993 104.426 -0.580519 111.058 -1401.59 GPRESSAVG: 836900 646.34 7.71667 1.33752 2.72491 659.684 112.312 6.14272 95.9564 -1398.11 ENERGY: 836900 6459.2882 12363.0812 4993.6142 261.5196 -113348.4611 1336.7557 0.6992 0.0000 35272.0766 -52661.4265 309.0320 -87933.5031 -52480.4964 310.4472 -11716.7842 582.5029 456146.8830 -35.7788 -30.6957 SMD 837000 -15.5905 -10.0262 -3.05338 0 -0 21.3243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 837000 -11345.7 98.4953 -153.008 98.4953 -11655.9 430.099 -146.904 438.25 -13087 GPRESSURE: 837000 707.445 76.5482 -43.8881 53.7211 629.542 362.652 -174.729 448.156 -1279.74 PRESSAVG: 837000 712.671 -52.8511 88.157 -52.8511 637.756 49.2914 93.7471 53.5982 -1319.3 GPRESSAVG: 837000 704.876 -54.4667 98.7477 -37.6229 636.012 51.1253 78.0863 67.0518 -1322.13 TIMING: 837000 CPU: 19101.1, 0.0228396/step Wall: 19101.1, 0.0228396/step, 32.7557 hours remaining, 176.097656 MB of memory 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 6480.2093 12338.1458 4993.9668 235.7785 -113319.8294 1314.4943 0.9727 0.0000 35298.6874 -52657.5747 309.2651 -87956.2621 -52474.3202 310.1820 -12029.5611 19.0829 456807.0868 10.3764 6.2522 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 -15.8819 -10.1636 -2.96231 0 0 -10.6605 PRESSURE: 837100 -11667.2 -15.9026 344.438 -15.9026 -11693.5 420.983 357.274 442.154 -13005.6 GPRESSURE: 837100 482.389 -86.353 183.654 -18.3741 248.457 275.943 259.577 292.425 -1009.1 PRESSAVG: 837100 714.895 -67.2924 54.7361 -67.2924 632.024 181.271 64.5094 194.525 -1391.68 GPRESSAVG: 837100 714.019 -68.1999 51.9843 -65.1235 633.243 173.39 73.8201 193.94 -1391.72 ENERGY: 837100 6423.0420 12299.9474 5019.2809 254.0566 -113103.2259 1080.4119 2.0654 0.0000 35371.8592 -52652.5624 309.9062 -88024.4217 -52459.5813 310.0755 -12122.0871 -92.7509 457284.0141 -14.9209 -14.8196 SMD 837200 -15.964 -10.2488 -2.94228 0 0 -17.967 PRESSURE: 837200 -11982.9 -55.944 110.045 -55.944 -11386.9 114.57 121.263 134.848 -12858 GPRESSURE: 837200 469.382 113.626 70.7478 144.323 616.322 209.685 -78.006 334.349 -964.162 PRESSAVG: 837200 708.84 40.8336 28.1791 40.8336 646.557 0.120363 39.7461 19.5458 -1340.92 GPRESSAVG: 837200 720.643 35.2513 24.743 43.2211 648.799 7.38348 34.3554 10.627 -1347.2 ENERGY: 837200 6399.2909 12250.4770 5054.2644 261.5259 -112987.5409 1064.0644 1.6419 0.0000 35398.5180 -52557.7585 310.1398 -87956.2765 -52372.1307 310.6110 -12075.9180 40.5141 456214.0226 4.8249 7.4129 SMD 837300 -15.7915 -10.1286 -2.84106 0 0 -53.4794 PRESSURE: 837300 -12118.4 -272.353 -190.328 -272.353 -12152.2 -424.63 -177.439 -415.945 -13935.6 GPRESSURE: 837300 140.109 77.1848 -5.20558 -214.775 228.107 -224.194 82.7882 -209.35 -2069.6 PRESSAVG: 837300 719.464 -43.7385 22.0878 -43.7385 721.58 2.0479 33.8733 16.6709 -1466.04 GPRESSAVG: 837300 714.077 -43.157 24.7139 -48.1522 719.858 -4.57468 32.8801 28.1566 -1461.25 ENERGY: 837300 6504.5379 12398.0899 4995.7781 248.2529 -112714.4972 751.6176 1.3679 0.0000 35195.0124 -52619.8405 308.3568 -87814.8529 -52432.3315 310.7650 -12735.3844 -567.1276 456809.6078 -8.3314 -9.1040 SMD 837400 -15.7178 -10.0563 -2.91057 0 0 -29.6793 PRESSURE: 837400 -11168.4 -14.277 -475.817 -14.277 -11710.7 -288.898 -461.075 -286.612 -13499.6 GPRESSURE: 837400 913.863 64.2327 -137.328 -156.663 830.934 -38.9784 -147.43 -63.3416 -1233.24 PRESSAVG: 837400 640.632 -60.3019 -42.7143 -60.3019 618.913 17.8529 -28.4182 23.8639 -1353.03 GPRESSAVG: 837400 642.469 -58.8547 -50.3691 -72.8984 618.243 32.3867 -22.1972 19.1858 -1352.25 ENERGY: 837400 6482.9042 12311.4220 5015.3034 239.9504 -113282.0956 1218.1137 1.1705 0.0000 35264.2504 -52748.9811 308.9634 -88013.2315 -52563.0093 310.6462 -12126.2541 170.5204 455066.3856 -31.1611 -30.5115 SMD 837500 -15.6084 -10.3238 -2.85321 0 0 -49.9526 PRESSURE: 837500 -11614.7 50.738 -244.991 50.738 -11694.6 -242.128 -236.353 -242.743 -13161.1 GPRESSURE: 837500 493.136 -78.7984 101.699 -191 551.99 -248.694 -249.698 -284.078 -1034.63 PRESSAVG: 837500 825.211 6.82237 -49.2879 6.82237 548.526 -79.8469 -36.1696 -78.8074 -1346.72 GPRESSAVG: 837500 820.624 5.55088 -45.1042 6.09554 543.574 -86.889 -40.0432 -89.2987 -1345.02 ENERGY: 837500 6473.4482 12186.9872 5003.3625 244.2759 -113086.0019 1083.0500 0.9839 0.0000 35433.5410 -52660.3531 310.4466 -88093.8941 -52468.6283 310.6702 -12156.7886 3.4994 456076.3145 9.0048 6.3942 SMD 837600 -15.5536 -10.2753 -2.79289 0 0 -71.2535 PRESSURE: 837600 -12187.2 63.7586 -247.733 63.7586 -12295.3 46.4087 -242.448 56.5291 -12985.8 GPRESSURE: 837600 99.1967 106.132 -4.80022 -60.0638 -91.965 45.9015 -26.1994 131.587 -896.152 PRESSAVG: 837600 678.243 -19.406 -69.5359 -19.406 658.278 -122.452 -63.6712 -115.451 -1310.57 GPRESSAVG: 837600 680.393 -24.9106 -69.5654 -8.039 663.037 -127.594 -65.8835 -109.738 -1313.44 ENERGY: 837600 6459.6584 12396.8497 5041.1940 258.9142 -113194.2440 983.4507 1.2668 0.0000 35349.7669 -52703.1433 309.7127 -88052.9102 -52519.7764 310.5988 -12489.4183 -296.3069 455714.8636 8.6495 9.9955 SMD 837700 -15.2919 -10.5668 -2.99965 0 -0 0.22644 PRESSURE: 837700 -11109.1 104.175 -318.358 104.175 -10931.1 -153.065 -304.012 -142.502 -13229.4 GPRESSURE: 837700 1010.11 65.5094 -37.46 -6.62338 1083.59 125.034 -154.322 22.5274 -879.665 PRESSAVG: 837700 589.853 -25.3301 -71.5072 -25.3301 659.188 -182.696 -61.6231 -170.88 -1273.3 GPRESSAVG: 837700 588.894 -21.592 -68.7392 -20.1289 663.565 -184.192 -54.8695 -162.918 -1273.94 ENERGY: 837700 6451.3313 12031.0724 4905.9867 246.8357 -113077.0404 1210.3536 2.2447 0.0000 35490.4588 -52738.7572 310.9453 -88229.2160 -52551.0273 311.1415 -11756.5197 404.6781 455805.7662 -8.0850 -7.1609 SMD 837800 -15.4972 -10.3558 -2.98668 0 0 -4.62799 PRESSURE: 837800 -11025.3 457.586 173.774 457.586 -10862.4 -179.415 180.991 -176.584 -13101.2 GPRESSURE: 837800 867.954 205.309 76.2371 235.117 1210.98 16.984 43.0965 65.0366 -1018.97 PRESSAVG: 837800 626.428 -10.424 -0.0733126 -10.424 734.376 -70.2002 9.66902 -60.9912 -1410.02 GPRESSAVG: 837800 619.696 -9.90362 -4.68893 -17.6639 725.295 -65.2642 -2.61631 -63.7176 -1405.39 ENERGY: 837800 6418.7261 12190.5572 4970.9211 244.9681 -113170.4961 1233.0537 0.7542 0.0000 35445.1358 -52666.3799 310.5482 -88111.5157 -52467.9290 310.4289 -11662.9992 353.3202 454904.8140 -16.4044 -20.1325 SMD 837900 -16.0543 -10.0147 -2.68043 0 0 -111.364 PRESSURE: 837900 -11709.2 130.123 125.716 130.123 -10842.8 -256.726 129.42 -259.068 -13809.8 GPRESSURE: 837900 292.394 14.852 78.5099 47.6833 843.592 28.3479 -47.4905 -23.2317 -1888.35 PRESSAVG: 837900 727.305 -90.8593 17.231 -90.8593 637.779 -152.898 21.4551 -151.8 -1435.09 GPRESSAVG: 837900 731.95 -83.6534 15.9249 -96.6981 643.122 -143.588 32.7114 -151.612 -1438.38 ENERGY: 837900 6363.8820 12225.1138 4946.0165 254.0083 -112931.2533 1006.5025 0.2543 0.0000 35462.8746 -52672.6012 310.7037 -88135.4757 -52474.0790 310.2021 -12120.5692 -250.7866 455566.4561 -23.3361 -21.1018 SMD 838000 -15.9002 -9.82601 -2.55686 0 0 -154.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 838000 -11535.3 -7.24255 46.9262 -7.24255 -10897.5 11.4804 54.6345 11.9319 -14274.4 GPRESSURE: 838000 509.507 -2.39002 56.7173 -150.981 718.196 101.819 -108.81 122.145 -2296.38 PRESSAVG: 838000 715.506 -83.7094 33.0898 -83.7094 774.897 -90.3254 37.4512 -94.3311 -1437.38 GPRESSAVG: 838000 717.177 -76.7509 32.295 -80.8317 778.132 -94.408 31.1778 -95.545 -1437.41 TIMING: 838000 CPU: 19123.9, 0.0228636/step Wall: 19123.9, 0.0228636/step, 32.7839 hours remaining, 176.097656 MB of memory 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 6431.5774 12158.3045 4988.1523 249.9760 -112897.7428 1006.1841 0.7357 0.0000 35430.0501 -52632.7628 310.4161 -88062.8128 -52443.3797 310.2925 -12235.7323 -356.2247 456071.1040 17.6758 19.3008 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 -15.7726 -10.2652 -2.97143 0 0 -10.9685 PRESSURE: 838100 -11626.3 -238.087 -46.2544 -238.087 -11483 -270.854 -38.955 -268.47 -13647.3 GPRESSURE: 838100 458.343 -73.4095 60.1151 -142.131 635.356 -38.57 44.6739 -34.7507 -1796.78 PRESSAVG: 838100 706.982 -90.1946 -48.1031 -90.1946 738.836 -105.04 -41.7276 -104.468 -1462.52 GPRESSAVG: 838100 704.555 -91.891 -46.0068 -93.692 733.874 -103.846 -39.7612 -103.905 -1454.04 ENERGY: 838100 6469.8327 12309.1353 4953.5488 250.1899 -113063.4565 1106.0571 0.5996 0.0000 35306.8900 -52667.2031 309.3370 -87974.0931 -52483.3233 310.0516 -12252.1775 -234.3591 455997.4744 -5.5660 -5.2047 SMD 838200 -15.67 -10.1515 -3.66274 0 -0 228.843 PRESSURE: 838200 -11462 -157.489 -147.008 -157.489 -11580.4 -270.065 -140.858 -257.619 -13489.2 GPRESSURE: 838200 741.489 -120.955 9.56884 -121.491 523.099 -5.32877 75.4898 -299.269 -1608.61 PRESSAVG: 838200 667.54 -32.6957 30.8095 -32.6957 689.321 -68.5657 36.0462 -59.5773 -1383.94 GPRESSAVG: 838200 674.667 -34.7624 33.0917 -29.7587 690.598 -70.1712 41.6021 -62.9525 -1389.32 ENERGY: 838200 6422.5548 12243.0134 4955.6045 265.3303 -112877.8681 935.4616 1.1004 0.0000 35332.0613 -52722.7417 309.5575 -88054.8030 -52535.1451 310.5473 -12177.2133 -114.6741 455913.9144 -9.0252 -8.0192 SMD 838300 -15.7817 -10.3437 -3.27058 0 -0 92.26 PRESSURE: 838300 -11889 60.1326 -187.773 60.1326 -10969 -46.3305 -178.452 -36.9402 -12964 GPRESSURE: 838300 622.412 -67.0037 -83.1603 42.3643 819.924 -44.1511 -97.8509 -84.6505 -1051.14 PRESSAVG: 838300 676.067 -49.4132 -68.9496 -49.4132 760.003 -71.1026 -59.9513 -59.972 -1399.33 GPRESSAVG: 838300 675.51 -55.4764 -72.75 -54.1655 763.447 -65.384 -50.6217 -59.8985 -1396.96 ENERGY: 838300 6479.4646 12156.0359 4946.1588 227.7440 -113058.9608 1133.9192 0.9767 0.0000 35368.1779 -52746.4838 309.8740 -88114.6617 -52566.1908 309.7690 -11940.6562 130.3985 455906.7428 12.2451 13.9991 SMD 838400 -15.9637 -10.2906 -3.32004 0 -0 109.094 PRESSURE: 838400 -11689.1 123.664 -34.1342 123.664 -11325 -872.907 -27.6861 -870.823 -13617.4 GPRESSURE: 838400 886.367 193.722 19.5162 221.573 791.316 -490.508 98.4035 -525.261 -1424.44 PRESSAVG: 838400 647.353 100.468 10.0211 100.468 752.359 -204.609 17.8262 -198.093 -1382.41 GPRESSAVG: 838400 649.408 100.325 5.51028 97.0921 753.641 -213.413 6.88833 -189.938 -1380.6 ENERGY: 838400 6489.6760 12224.0516 4971.7851 257.8376 -113418.7103 1317.6107 1.0357 0.0000 35403.3151 -52753.3985 310.1818 -88156.7137 -52565.5327 310.0391 -12210.5056 84.4136 455335.4392 5.7686 7.4836 SMD 838500 -15.4272 -10.5005 -3.27915 0 -0 94.5433 PRESSURE: 838500 -11365.9 219.889 -364.105 219.889 -11805.7 -455.63 -349.804 -450.226 -13320.9 GPRESSURE: 838500 894.657 29.1787 -115.247 115.724 482.458 -298.389 -84.0804 -228.7 -1411.38 PRESSAVG: 838500 718.831 48.2948 -97.1331 48.2948 734.187 -283.834 -86.8683 -284.573 -1358.49 GPRESSAVG: 838500 712.123 49.4727 -85.3761 61.2653 729.204 -278.299 -97.1304 -295.6 -1356.96 ENERGY: 838500 6410.3605 12289.6424 4991.9185 267.0537 -113316.1878 1302.8427 0.9795 0.0000 35268.3385 -52785.0520 308.9992 -88053.3905 -52590.4988 310.3580 -12164.1480 -11.4214 456828.3358 31.5095 28.1212 SMD 838600 -15.4551 -10.5104 -2.89211 0 0 -40.2598 PRESSURE: 838600 -12138.9 247.913 -247.645 247.913 -12014.1 35.3879 -239.135 32.1131 -13891.9 GPRESSURE: 838600 171.839 103.837 -162.851 116.209 472.521 55.8951 -212.358 -30.5564 -1925.4 PRESSAVG: 838600 679.24 102.315 -29.2088 102.315 724.419 -255.229 -18.2998 -254.317 -1386.7 GPRESSAVG: 838600 684.665 95.8407 -30.4492 109.21 729.59 -255.781 -4.10762 -245.204 -1397.87 ENERGY: 838600 6438.8598 12228.1090 4998.5402 258.5789 -113005.9532 1009.0437 0.5016 0.0000 35337.6618 -52734.6581 309.6066 -88072.3199 -52548.8650 309.7928 -12681.6462 -427.0149 457400.5169 5.6526 5.4613 SMD 838700 -16.0487 -10.0391 -2.82722 0 0 -63.1511 PRESSURE: 838700 -11436.2 45.5169 374.043 45.5169 -11763.5 -610.984 385.895 -616.279 -13699.7 GPRESSURE: 838700 995.881 105.733 305.679 67.702 657.237 -488.07 216.693 -524.301 -1332.89 PRESSAVG: 838700 739.089 93.7183 49.7637 93.7183 633.332 -187.255 59.1748 -189.047 -1319.66 GPRESSAVG: 838700 734.978 105.661 47.4023 81.2515 636.851 -191.399 55.4641 -188.967 -1316.44 ENERGY: 838700 6552.3916 12262.9578 4974.5286 243.4803 -113325.3809 1367.7787 0.8614 0.0000 35229.1389 -52694.2438 308.6558 -87923.3826 -52511.3182 309.6966 -12299.8191 106.7443 455283.0806 17.5872 18.4633 SMD 838800 -15.9363 -10.4108 -2.76148 0 0 -86.3359 PRESSURE: 838800 -11608 -246.536 182.057 -246.536 -12016.2 -220.678 195.899 -224.2 -13860.2 GPRESSURE: 838800 710.892 -22.5236 -199.623 -39.8321 352.315 -321.748 -106.904 -271.459 -1495.45 PRESSAVG: 838800 719.036 52.9034 72.6177 52.9034 765.109 -135.4 85.8663 -138.354 -1426.4 GPRESSAVG: 838800 720.729 49.0883 73.5101 49.7355 753.649 -131.409 76.3121 -150.503 -1422.88 ENERGY: 838800 6446.7190 12165.7430 4973.8813 280.2938 -112877.4864 1008.5306 1.2297 0.0000 35341.1539 -52659.9350 309.6372 -88001.0890 -52470.4865 309.8010 -12494.7764 -144.0800 457006.9305 19.2492 17.1659 SMD 838900 -15.7684 -10.4239 -3.00807 0 0 -1.01845 PRESSURE: 838900 -11572.2 380.721 201.982 380.721 -11606.3 -229.732 204.439 -241.461 -13269.3 GPRESSURE: 838900 808.413 260.856 -50.5218 294.587 670.647 -136.76 72.0331 -265.963 -1078.98 PRESSAVG: 838900 652.35 25.496 99.4453 25.496 587.983 -180.083 108.739 -185.759 -1229.09 GPRESSAVG: 838900 652.355 30.1885 91.1711 23.7672 584.55 -183.023 116.191 -177.966 -1231.47 ENERGY: 838900 6462.2845 12321.7582 4985.8359 248.1539 -113513.9220 1489.2064 1.5196 0.0000 35386.6081 -52618.5553 310.0355 -88005.1635 -52434.1161 309.3342 -12149.2528 133.3598 456107.6469 3.7471 1.8115 SMD 839000 -15.6262 -10.4109 -3.16835 0 -0 54.3144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 839000 -11283.9 409.245 536.944 409.245 -11054.3 -179.796 550.742 -191.899 -13304.4 GPRESSURE: 839000 864.112 114.037 174.418 200.439 917.115 -51.5499 426.582 -117.628 -1011.57 PRESSAVG: 839000 678.472 -9.81089 165.655 -9.81089 697.536 -155.805 173.884 -166.245 -1320.07 GPRESSAVG: 839000 673.412 -26.352 168.744 -6.5627 703.46 -152.303 173.653 -169.987 -1320.69 TIMING: 839000 CPU: 19146.7, 0.0227501/step Wall: 19146.7, 0.0227501/step, 32.6148 hours remaining, 176.097656 MB of memory 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 6534.4360 12082.6863 4968.1549 247.6373 -113472.2318 1457.5400 1.5155 0.0000 35537.0263 -52643.2354 311.3533 -88180.2618 -52455.1903 310.6313 -11880.8665 256.5528 455732.9302 18.6443 18.7255 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 -15.7063 -10.8313 -3.0185 0 -0 1.91095 PRESSURE: 839100 -11144.7 121.71 85.628 121.71 -11692 -19.0053 93.5435 -29.6324 -13335.7 GPRESSURE: 839100 346.452 -127.995 43.573 -141.396 330.293 80.541 80.5732 59.6493 -1551.44 PRESSAVG: 839100 648.856 131.596 1.80994 131.596 621.394 -117.477 11.1215 -130.887 -1260.17 GPRESSAVG: 839100 645.929 134.855 4.22547 131.452 625.702 -115.816 10.3102 -122.993 -1266.69 ENERGY: 839100 6538.7010 12194.3418 5038.8154 262.9330 -112706.5233 886.2715 0.8615 0.0000 35040.1695 -52744.4296 307.0002 -87784.5991 -52564.2117 309.8046 -12057.4530 -291.5637 457837.1201 3.3593 1.6467 SMD 839200 -15.2801 -10.4901 -2.78829 0 0 -78.409 PRESSURE: 839200 -10865.6 -41.492 -211.534 -41.492 -11743.8 280.954 -200.692 277.636 -13414.8 GPRESSURE: 839200 633.566 19.8671 -259.053 -186.892 529.557 155.478 7.05743 332.5 -1302.38 PRESSAVG: 839200 641.123 0.365414 62.2099 0.365414 609.402 -55.5938 72.7818 -60.4405 -1238.14 GPRESSAVG: 839200 649.506 8.17611 61.623 -5.19546 614.896 -52.6682 73.6595 -57.2769 -1237 ENERGY: 839200 6450.3583 12273.1502 4994.6224 241.2820 -113146.9017 1232.7438 0.8018 0.0000 35246.2218 -52707.7214 308.8055 -87953.9431 -52523.7314 309.5926 -12008.0704 -46.4204 456934.5927 4.1268 9.1326 SMD 839300 -15.3055 -10.3106 -3.09996 0 -0 29.5163 PRESSURE: 839300 -11452.6 27.3401 -15.1916 27.3401 -11275.7 17.9159 -6.40793 21.8036 -12955.5 GPRESSURE: 839300 553.678 -93.9552 -121.905 153.903 946.537 190.789 -137.333 80.7055 -1214.34 PRESSAVG: 839300 706.621 -74.8173 -27.5759 -74.8173 594.142 5.40931 -18.6327 6.55687 -1261.32 GPRESSAVG: 839300 713.295 -77.5986 -20.6864 -57.1801 586.408 -7.16489 -15.3869 7.88317 -1256.5 ENERGY: 839300 6445.1915 12130.2665 4923.2650 238.0061 -113187.1478 1261.3755 1.1679 0.0000 35372.7115 -52815.1638 309.9137 -88187.8753 -52630.3632 309.5162 -11894.5780 95.2917 456988.1262 13.1481 14.4022 SMD 839400 -15.6683 -10.4137 -3.00186 0 0 -4.91334 PRESSURE: 839400 -11634.7 -243.769 99.7132 -243.769 -12206.2 266.168 108.579 266.84 -13058.3 GPRESSURE: 839400 609.316 -76.6987 -77.8101 -147.231 412.534 244.132 -86.6801 245.465 -1165.86 PRESSAVG: 839400 606.271 15.3512 5.12497 15.3512 566.239 101.252 15.7324 105.423 -1208.71 GPRESSAVG: 839400 602.518 18.9035 0.260295 0.670771 567.7 104.397 26.1997 98.0912 -1205.04 ENERGY: 839400 6492.5814 12148.2474 4974.3627 229.1864 -113048.5509 1179.8498 1.2345 0.0000 35235.0250 -52788.0638 308.7074 -88023.0888 -52604.6172 309.1131 -12299.7227 -48.0030 457122.5108 -12.0674 -11.6088 SMD 839500 -15.9991 -10.2964 -3.02712 0 -0 3.51715 PRESSURE: 839500 -12003.4 -112.099 -280.718 -112.099 -12600.6 159.98 -269.963 164.453 -13178.1 GPRESSURE: 839500 416.82 5.15469 -396.546 -77.965 -43.0546 -16.9809 -256.604 27.3841 -1232.26 PRESSAVG: 839500 655.304 -90.551 2.68711 -90.551 531.305 20.9933 13.1209 22.8554 -1122.63 GPRESSAVG: 839500 652.765 -89.5291 5.96573 -87.3663 535.849 27.4531 4.16119 11.6163 -1126.78 ENERGY: 839500 6466.1894 12175.5242 4995.4140 235.8369 -112803.4533 948.3935 1.0279 0.0000 35149.1103 -52831.9571 307.9546 -87981.0674 -52649.1821 309.3864 -12594.0366 -286.1663 457657.1709 21.3279 20.6113 SMD 839600 -15.7704 -9.99559 -3.01046 0 0 -2.62062 PRESSURE: 839600 -11854.4 148.583 -20.1477 148.583 -11829.5 163.792 -6.88465 159.576 -13015.4 GPRESSURE: 839600 519.662 83.5089 93.6616 9.35961 631.855 -28.1706 -140.117 191.039 -1215.9 PRESSAVG: 839600 693.829 -38.5314 -64.6246 -38.5314 515.989 -57.361 -55.4683 -57.2747 -1232.5 GPRESSAVG: 839600 693.752 -40.7192 -58.6086 -28.5916 512.524 -62.7781 -41.4614 -42.2671 -1233.6 ENERGY: 839600 6465.4225 12292.2380 4979.2529 248.2667 -113260.8045 1095.6521 0.9239 0.0000 35275.1872 -52903.8612 309.0593 -88179.0485 -52720.5630 309.2964 -12233.0792 -21.4603 457134.7266 -7.5623 -9.1074 SMD 839700 -16.1274 -10.5243 -2.93911 0 0 -27.7531 PRESSURE: 839700 -11585.4 76.1273 17.2348 76.1273 -11733.7 293.842 30.0622 280.827 -13303.3 GPRESSURE: 839700 605.928 108.039 -29.9968 130.658 694.471 78.4735 141.19 281.755 -1376.03 PRESSAVG: 839700 764.908 -68.3286 70.4466 -68.3286 544.976 34.7619 85.251 26.1516 -1371.63 GPRESSAVG: 839700 756.946 -68.0347 61.0712 -72.9703 544.424 27.3289 73.0496 21.6973 -1366.39 ENERGY: 839700 6409.1060 12311.6183 5001.4695 236.8622 -113175.5481 1132.0089 1.6463 0.0000 35149.5120 -52933.3249 307.9582 -88082.8369 -52754.1731 308.8547 -12207.4485 -25.2093 457375.5588 -20.5820 -21.6722 SMD 839800 -16.438 -10.3304 -2.99855 0 0 -7.45215 PRESSURE: 839800 -10856 -247.031 -2.549 -247.031 -11826.8 215.582 18.4716 204.149 -12814.7 GPRESSURE: 839800 1141.23 -176.172 74.9495 -68.9123 621.028 342.212 75.4246 208.546 -931.885 PRESSAVG: 839800 704.474 -65.0324 69.5356 -65.0324 617.918 -2.47869 85.7405 -14.9861 -1193.11 GPRESSAVG: 839800 708.725 -60.7772 63.871 -67.3116 621.106 7.66577 91.3107 -20.2541 -1193.23 ENERGY: 839800 6427.9924 12189.5372 5004.2617 258.6616 -113195.7249 1245.8182 2.5900 0.0000 35136.8773 -52929.9864 307.8475 -88066.8637 -52744.8320 308.3659 -11832.5026 276.7913 456726.9150 43.0930 45.5327 SMD 839900 -16.0625 -10.4038 -2.87595 0 0 -50.3881 PRESSURE: 839900 -11342.3 -226.662 178.06 -226.662 -12075.9 410.648 192.583 405.041 -13219.8 GPRESSURE: 839900 830.777 -187.931 -111.363 -108.664 272.655 336.807 91.8017 349.653 -1481.43 PRESSAVG: 839900 743.323 -131.97 93.5562 -131.97 642.434 78.2334 112.851 70.1098 -1382.74 GPRESSAVG: 839900 742.578 -123.851 93.3669 -140.779 640.768 84.6828 103.127 72.0157 -1390.59 ENERGY: 839900 6423.9751 12189.6186 4940.1971 246.8852 -113321.0441 1167.6539 1.8769 0.0000 35379.3432 -52971.4941 309.9718 -88350.8373 -52779.0220 309.0155 -12212.6579 -125.9998 456779.7182 1.0059 -2.4160 SMDTITLE: TS CURRENT_POSITION FORCE SMD 840000 -15.7217 -10.5252 -2.56484 0 0 -158.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 840000 -11270.1 -270.658 -284.636 -270.658 -11507.6 396.047 -266.176 388.866 -13185 GPRESSURE: 840000 501.081 -87.4854 -145.954 -253.333 552.412 12.7933 -117.459 168.652 -1162.44 PRESSAVG: 840000 645.72 -161.091 -41.5676 -161.091 567.302 -47.4377 -26.0785 -51.8641 -1189.58 GPRESSAVG: 840000 647.271 -161.262 -38.6218 -156.018 560.493 -57.7204 -23.1369 -54.6568 -1184.67 TIMING: 840000 CPU: 19169.6, 0.0229062/step Wall: 19169.6, 0.0229062/step, 32.8322 hours remaining, 176.097656 MB of memory 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 6425.4388 12384.6573 4994.0712 239.0176 -112933.2045 956.4208 2.5571 0.0000 34959.6645 -52971.3771 306.2948 -87931.0416 -52792.1473 309.3363 -11987.5542 -36.3154 457500.9782 7.8132 7.6977 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 -16.1361 -10.5137 -2.96499 0 0 -20.1533 PRESSURE: 840100 -11654 -205.44 -40.5196 -205.44 -11700.1 -220.628 -26.5836 -228.638 -13472.6 GPRESSURE: 840100 435.166 -136.658 -78.9322 -244.046 531.565 -212.061 -115.624 -233.652 -1368.82 PRESSAVG: 840100 652.819 -130.888 76.4518 -130.888 586.236 -48.4135 92.8333 -55.6079 -1209.68 GPRESSAVG: 840100 660.734 -142.915 79.7556 -130.342 586.099 -43.764 88.694 -43.8043 -1202.73 ENERGY: 840100 6455.7483 12311.1983 5006.4848 232.2922 -113031.8605 1043.2839 2.9888 0.0000 35031.8652 -52947.9990 306.9274 -87979.8642 -52765.5846 308.5243 -12275.5463 -134.0281 456944.8033 9.7911 14.7002 SMD 840200 -16.1551 -10.3942 -3.02994 0 -0 2.06323 PRESSURE: 840200 -11386.1 -487.835 178.233 -487.835 -11988.9 61.5679 193.622 47.6271 -13843.2 GPRESSURE: 840200 880.654 -515.26 97.746 -278.953 366.974 56.9506 -152.835 -7.92771 -1494.79 PRESSAVG: 840200 753.108 -36.7872 -5.53409 -36.7872 615.386 19.3762 8.11827 10.2809 -1374.65 GPRESSAVG: 840200 748.288 -26.1165 -8.65585 -35.587 608.524 27.7608 3.9613 7.62247 -1374.74 ENERGY: 840200 6328.3974 12310.7979 4957.9483 234.2016 -113405.2744 1294.8446 3.7796 0.0000 35233.4789 -53041.8260 308.6938 -88275.3049 -52844.8300 309.8155 -12406.0601 -82.3878 456106.0715 -2.0533 -5.9757 LDB: ============= START OF LOAD BALANCING ============== 19182.9 LDB: ============== END OF LOAD BALANCING =============== 19182.9 SMD 840300 -16.045 -10.8233 -3.46992 0 -0 154.562 PRESSURE: 840300 -11098.4 -132.651 132.128 -132.651 -11736.5 168.254 148.529 158.587 -13673.1 GPRESSURE: 840300 1166.77 -42.4569 69.3657 152.75 430.296 53.9942 -195.937 262.917 -1486.29 PRESSAVG: 840300 809.861 -144.333 -35.0145 -144.333 622.507 -26.383 -19.3474 -40.5812 -1400.85 GPRESSAVG: 840300 806.122 -130.681 -34.7471 -153.755 625.067 -45.4232 -16.1763 -45.5173 -1407.81 ENERGY: 840300 6355.9316 12099.3002 4992.1816 240.1290 -113221.7430 1300.8649 3.2078 0.0000 35166.2944 -53063.8334 308.1052 -88230.1278 -52870.6028 308.7521 -12169.3092 36.9270 456689.0090 10.5044 7.7939 LDB: ============= START OF LOAD BALANCING ============== 19185.1 LDB: TIME 19185.1 LOAD: AVG 1.57526 MAX 1.6282 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29661 LDB: TIME 19185.1 LOAD: AVG 1.57526 MAX 1.6282 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29661 LDB: ============== END OF LOAD BALANCING =============== 19185.1 SMD 840400 -15.6691 -10.8825 -3.2994 0 -0 94.9775 PRESSURE: 840400 -11775.3 109.988 214.884 109.988 -11246.6 -444.633 229.35 -446.911 -13593.1 GPRESSURE: 840400 521.007 72.6931 42.5331 76.7399 855.151 22.6013 42.7897 -277.824 -1611.32 PRESSAVG: 840400 693.989 -94.6844 -94.4861 -94.6844 516.918 -93.8333 -80.3735 -100.745 -1263.18 GPRESSAVG: 840400 695.268 -118.547 -91.1903 -78.1561 522.965 -87.6489 -87.7599 -103.658 -1260.68 ENERGY: 840400 6450.2701 12323.9295 4943.0707 242.3233 -113299.3085 1286.6922 1.5910 0.0000 34940.4171 -53111.0145 306.1262 -88051.4316 -52930.1958 308.4996 -12204.9782 -78.3862 456363.0819 -17.4255 -14.1501 SMD 840500 -15.8876 -10.5536 -3.12124 0 -0 32.7397 PRESSURE: 840500 -11967.7 -149.629 -288.621 -149.629 -12109.4 -165.456 -278.668 -170.296 -13945.9 GPRESSURE: 840500 474.524 -141.413 -409.916 -157.568 179.669 -85.2362 -129.199 -0.582072 -1899.34 PRESSAVG: 840500 786.039 -121.166 4.37156 -121.166 507.437 -138.332 14.83 -145.891 -1227.72 GPRESSAVG: 840500 782.176 -121.24 -0.950981 -138.303 510.677 -133.152 18.2255 -142.981 -1225.95 ENERGY: 840500 6371.3499 12227.0420 4983.9926 228.8202 -113005.7123 1043.6291 2.1100 0.0000 35087.4481 -53061.3204 307.4144 -88148.7685 -52877.9234 308.5969 -12674.3221 -415.0504 456381.9575 21.9199 22.3007 SMD 840600 -15.8891 -10.7313 -3.11389 0 -0 29.839 PRESSURE: 840600 -11352.2 -113.156 -180.273 -113.156 -11789.5 65.7017 -168.159 69.1457 -13380.7 GPRESSURE: 840600 747.732 -83.4791 -3.08609 -107.268 469.993 76.621 -79.0837 15.6926 -1301.51 PRESSAVG: 840600 696.261 -24.3595 -137.014 -24.3595 544.976 -122.317 -124.43 -123.677 -1260.36 GPRESSAVG: 840600 697.532 -17.9442 -130.067 -13.8193 543.578 -123.554 -113.629 -127.115 -1267.51 ENERGY: 840600 6319.9028 12335.6130 4974.5400 244.0240 -113333.4932 1254.8413 1.6733 0.0000 35234.5205 -52968.3784 308.7030 -88202.8989 -52784.3899 308.6428 -12174.1201 -27.9282 456046.7915 -6.3726 -8.7998 SMD 840700 -15.6496 -10.5139 -3.12751 0 -0 34.2216 PRESSURE: 840700 -11197.6 76.6278 -349.368 76.6278 -11675.7 72.6197 -344.592 66.4386 -13183 GPRESSURE: 840700 700.711 -257.688 -150.321 35.2062 703.94 44.3472 -58.2023 159.333 -1127.36 PRESSAVG: 840700 653.775 48.0949 -105.643 48.0949 633.879 40.8948 -94.9076 38.973 -1248.68 GPRESSAVG: 840700 652.34 49.8232 -101.466 50.3825 639.168 37.4146 -92.6294 50.8799 -1245.11 ENERGY: 840700 6349.8231 12201.1407 5006.2417 230.0205 -113316.1256 1329.4171 0.7739 0.0000 35152.0647 -53046.6439 307.9805 -88198.7085 -52864.0188 309.2034 -12018.7513 92.4298 455970.6814 12.9923 15.4646 SMD 840800 -15.6291 -10.3558 -3.21866 0 -0 65.5401 PRESSURE: 840800 -11487.3 533.226 -578.626 533.226 -11774.8 -196.119 -568.031 -203.002 -13566.4 GPRESSURE: 840800 553.852 186.675 -342.883 324.402 404.47 -89.7372 -368.991 -191.083 -1409.14 PRESSAVG: 840800 665.423 89.4966 -128.074 89.4966 664.556 -10.0398 -121.936 -16.2973 -1275.01 GPRESSAVG: 840800 669.17 92.1295 -132.213 83.6002 656.536 -4.39243 -125.362 -26.9191 -1272.21 ENERGY: 840800 6376.9732 12254.6799 4999.4774 262.5814 -113246.7826 1194.3613 1.2817 0.0000 35133.8227 -53023.6050 307.8207 -88157.4277 -52843.0495 308.5968 -12276.1800 -150.2734 457533.1997 18.3231 17.8308 SMD 840900 -15.5141 -10.3454 -2.90676 0 0 -43.159 PRESSURE: 840900 -11001 76.644 -694.272 76.644 -11776.8 -379.783 -684.022 -386.75 -12674 GPRESSURE: 840900 1026.69 -37.2223 -332.711 -117.794 822.652 -141.123 -417.359 -185.693 -597.093 PRESSAVG: 840900 586.644 100.642 -43.0936 100.642 595.311 -39.7305 -31.2402 -44.27 -1197.48 GPRESSAVG: 840900 584.138 82.549 -39.4399 107.967 603.819 -43.9775 -37.1855 -42.628 -1198.12 ENERGY: 840900 6417.7612 12143.5440 4959.9474 251.7264 -113270.4425 1402.2801 0.8305 0.0000 35158.2918 -52936.0611 308.0351 -88094.3529 -52752.0812 308.5740 -11817.2848 417.4168 456290.0255 -5.1741 -3.3870 SMD 841000 -15.8251 -10.8056 -2.90024 0 0 -45.7714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 841000 -11435.3 -312.442 -290.503 -312.442 -11901.5 -78.1425 -280.581 -92.9328 -13116.2 GPRESSURE: 841000 673.865 -296.901 -98.7678 -208.044 375.158 -46.3229 -181.428 61.9009 -1198.12 PRESSAVG: 841000 622.39 31.7955 -108.017 31.7955 671.067 -42.4129 -95.6703 -53.4457 -1241.58 GPRESSAVG: 841000 625.068 41.7944 -114.143 26.8127 670.339 -28.8445 -98.6405 -52.5626 -1251.51 TIMING: 841000 CPU: 19192.4, 0.0227844/step Wall: 19192.4, 0.0227844/step, 32.6513 hours remaining, 176.097656 MB of memory 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 6448.2530 12097.9091 4995.8576 256.0690 -112912.7941 1101.4242 2.5146 0.0000 35093.7020 -52917.0646 307.4692 -88010.7666 -52732.0297 308.6118 -12151.0111 -49.6999 457056.5391 17.2939 14.6333 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 -15.6098 -10.6484 -3.24922 0 -0 75.1135 PRESSURE: 841100 -11778.4 -130.692 -371.848 -130.692 -11877.2 -192.125 -358.803 -205.642 -12984.7 GPRESSURE: 841100 746.087 -94.354 -198.576 -141.542 588.535 -78.6262 -181.474 -217.308 -818.818 PRESSAVG: 841100 496.196 -49.2896 -32.3944 -49.2896 690.376 -19.265 -21.5962 -33.5766 -1109.87 GPRESSAVG: 841100 498.492 -57.3368 -31.5002 -38.6203 680.196 -28.6083 -21.161 -35.1192 -1107.73 ENERGY: 841100 6316.8312 12299.8453 4947.7109 229.0643 -113201.0882 1130.4347 2.2817 0.0000 35293.9299 -52980.9901 309.2235 -88274.9201 -52786.2872 308.8126 -12213.4263 171.9348 456380.1648 25.5659 23.6541 SMD 841200 -15.6446 -10.3513 -3.31204 0 -0 96.5895 PRESSURE: 841200 -11577.6 -115.447 28.134 -115.447 -11519 -287.197 45.1261 -297.986 -13398.6 GPRESSURE: 841200 679.262 6.59754 256.055 -132.304 850.586 -359.123 79.8596 -291.376 -1153.37 PRESSAVG: 841200 547.705 6.23589 -18.1285 6.23589 699.858 38.9986 -3.69842 25.6763 -1301.04 GPRESSAVG: 841200 543.096 16.3532 -17.7394 -5.70844 695.051 45.5301 -5.01633 22.7205 -1291.51 ENERGY: 841200 6401.1079 12127.6321 4976.0230 254.4913 -113052.2506 1224.1775 1.9311 0.0000 35141.8255 -52925.0622 307.8908 -88066.8877 -52735.2160 308.8629 -12165.0675 125.4922 457350.6572 -17.8265 -17.7865 SMD 841300 -15.889 -10.5218 -2.78878 0 0 -85.5347 PRESSURE: 841300 -11592.1 254.071 7.54636 254.071 -11365.5 -223.136 21.5995 -232.823 -13071.8 GPRESSURE: 841300 387.874 170.9 173.536 58.9332 694.934 -176.284 231.339 -114.802 -1154.91 PRESSAVG: 841300 552.34 -28.0007 87.3994 -28.0007 688.635 44.3174 103.196 36.1973 -1224.87 GPRESSAVG: 841300 555.402 -32.7599 91.1809 -24.6807 693.911 21.6131 113.928 45.1074 -1228.05 ENERGY: 841300 6394.7897 12149.9099 4994.9824 238.4254 -113341.4776 1286.3376 1.3283 0.0000 35341.2390 -52934.4653 309.6380 -88275.7043 -52750.3325 309.7664 -12009.7787 -24.0327 457109.2017 5.3676 7.0875 SMD 841400 -16.1591 -9.96338 -2.41791 0 0 -214.72 PRESSURE: 841400 -11151.6 -121.936 242.175 -121.936 -10967.1 223.222 264.007 222.277 -13549.3 GPRESSURE: 841400 594.021 -171.757 303.464 -122.162 805.556 300.163 384.041 118.474 -1493.89 PRESSAVG: 841400 572.749 -86.2738 154.774 -86.2738 727.707 86.0406 172.836 79.3101 -1287.51 GPRESSAVG: 841400 577.016 -78.8737 148.989 -96.5882 722.439 102.069 164.156 70.2135 -1288.29 ENERGY: 841400 6419.0419 12244.5372 5035.6312 229.7651 -113382.3299 1204.2331 1.9859 0.0000 35313.8954 -52933.2400 309.3984 -88247.1354 -52750.9137 308.8287 -11889.3530 -31.4386 456472.0418 4.3172 3.7209 SMD 841500 -15.7483 -10.569 -2.82591 0 0 -73.3316 PRESSURE: 841500 -10805.7 -294.257 18.996 -294.257 -10817.2 125.162 37.7153 126.594 -13255.8 GPRESSURE: 841500 1063.05 -57.5098 57.526 -153.805 884.989 65.621 22.6517 61.3428 -1037.38 PRESSAVG: 841500 666.278 -35.697 -38.8578 -35.697 802.437 -13.6115 -16.094 -12.7576 -1435.28 GPRESSAVG: 841500 668.358 -41.4697 -44.1866 -23.8095 803.232 -15.7939 -26.1558 -14.3101 -1431.56 ENERGY: 841500 6390.8266 12192.4115 4998.8976 249.5111 -113211.8657 1266.5310 2.1630 0.0000 35242.2829 -52869.2421 308.7710 -88111.5250 -52680.3033 309.0841 -11626.2332 303.5529 456472.7691 11.1445 13.3445 SMD 841600 -15.1359 -10.6798 -3.19345 0 -0 54.0026 PRESSURE: 841600 -11487.5 214.426 -193.472 214.426 -11085.1 -62.8312 -178.395 -71.3148 -13228.2 GPRESSURE: 841600 372.491 89.0545 -297.418 -41.9522 624.354 3.93426 -55.9209 -131.373 -1335.41 PRESSAVG: 841600 617.346 -56.5746 -31.4656 -56.5746 754.895 -76.1544 -14.2422 -81.9582 -1388.52 GPRESSAVG: 841600 615.507 -58.9618 -20.1995 -49.2944 761.357 -74.9071 -8.27694 -67.5465 -1395.14 ENERGY: 841600 6427.3613 12162.2651 4960.7483 228.6143 -113016.6687 1052.7564 2.2381 0.0000 35314.9864 -52867.6987 309.4079 -88182.6851 -52681.8622 309.3145 -11933.5880 -112.8549 456783.4588 -5.4250 -6.0924 SMD 841700 -15.1984 -10.9995 -2.97591 0 0 -21.9174 PRESSURE: 841700 -11879.7 97.9853 215.813 97.9853 -12069.1 -305.492 231.791 -312.264 -13678.6 GPRESSURE: 841700 322.043 -111.138 59.384 -105.997 485.281 -162.841 77.4181 -224.701 -1403.35 PRESSAVG: 841700 617.563 28.0292 66.462 28.0292 741.613 3.39332 81.3642 -2.83431 -1406.04 GPRESSAVG: 841700 618.852 32.2243 59.9914 17.7334 742.289 3.10498 72.8979 -20.2751 -1396.53 ENERGY: 841700 6475.9265 12093.4260 4972.8831 240.1552 -113218.2853 1270.3645 3.0590 0.0000 35310.8938 -52851.5774 309.3721 -88162.4711 -52663.8274 309.1972 -12542.4417 -198.6743 456939.8827 -15.6215 -11.7957 SMD 841800 -15.5747 -10.491 -2.95938 0 0 -28.0078 PRESSURE: 841800 -12035.8 204.338 351.865 204.338 -11933.5 -589.546 367.497 -592.591 -13653.9 GPRESSURE: 841800 582.538 11.7835 102.27 43.6869 572.881 -272.083 263.74 -220.178 -914.521 PRESSAVG: 841800 606.648 26.4574 -8.4365 26.4574 851.185 -67.0437 7.43498 -73.9252 -1401.13 GPRESSAVG: 841800 608.12 18.0534 -13.8751 22.2039 853.252 -77.862 14.782 -54.3577 -1401.78 ENERGY: 841800 6412.6675 12277.1172 4944.2455 239.7279 -113340.0956 1303.7945 3.2924 0.0000 35308.1831 -52851.0674 309.3483 -88159.2505 -52668.4629 310.1501 -12541.0629 80.2992 456384.8955 18.9025 19.8637 SMD 841900 -15.6212 -10.2744 -2.84112 0 0 -69.4382 PRESSURE: 841900 -11865.8 139.686 107.741 139.686 -11667.3 30.135 122.952 32.5306 -13587.4 GPRESSURE: 841900 465.431 110.559 -71.5795 35.8843 614.205 -45.5654 84.8856 21.0519 -1482.48 PRESSAVG: 841900 727.687 -26.8828 177.764 -26.8828 643.039 17.8001 189.915 14.8727 -1428.24 GPRESSAVG: 841900 721.741 -21.4462 186.376 -23.3921 645.021 20.3775 189.029 6.15424 -1436.59 ENERGY: 841900 6523.3367 12272.3219 4962.4273 238.6508 -113090.4974 1057.6754 2.4063 0.0000 35106.9390 -52926.7400 307.5852 -88033.6791 -52741.2832 309.3186 -12373.4792 -134.2809 457080.5676 -19.1700 -23.2752 SMD 842000 -15.6193 -10.5708 -2.64679 0 0 -137.292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 842000 -11829.6 -211.51 237.975 -211.51 -11198.8 236.585 252.344 233.601 -13611.9 GPRESSURE: 842000 377.907 -45.6368 269.82 -280.282 879.254 86.8212 270.791 207.001 -1398.01 PRESSAVG: 842000 632.607 30.0119 25.6534 30.0119 855.322 -66.6983 38.7569 -65.7483 -1378.38 GPRESSAVG: 842000 629.041 43.0983 28.1637 20.7955 856.979 -63.8641 37.8154 -62.599 -1372.77 TIMING: 842000 CPU: 19215.1, 0.0227166/step Wall: 19215.1, 0.0227166/step, 32.5478 hours remaining, 176.097656 MB of memory 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 6434.6989 12220.3110 4957.9190 252.6864 -113096.8721 1095.2238 1.5257 0.0000 35225.5575 -52908.9499 308.6244 -88134.5074 -52718.4983 309.6524 -12213.4237 -46.9502 456526.3507 36.5154 37.7505 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 -15.5378 -10.5127 -2.8195 0 0 -77.6442 PRESSURE: 842100 -11857.9 -9.48331 88.6765 -9.48331 -11321.1 511.509 106.21 510.565 -13895.9 GPRESSURE: 842100 133.59 -167.054 104.115 -91.1463 637.474 119.917 207.078 237.724 -1742.83 PRESSAVG: 842100 497.158 -28.813 70.3778 -28.813 841.062 64.6638 84.9477 62.3732 -1371.43 GPRESSAVG: 842100 500.372 -45.8216 62.9806 -25.6558 832.014 73.1446 87.5722 51.8277 -1371.05 ENERGY: 842100 6470.4344 12189.0949 4978.1408 257.3526 -113144.3560 1234.0600 3.6044 0.0000 35220.2096 -52791.4594 308.5776 -88011.6690 -52613.3743 310.1820 -12358.2710 -323.9208 456959.8338 -11.0691 -12.8885 SMD 842200 -15.9795 -10.6094 -3.00525 0 0 -13.4615 PRESSURE: 842200 -11236.2 396.305 -293.325 396.305 -10823.8 -266.994 -273.535 -274.454 -13193 GPRESSURE: 842200 704.241 339.659 -140.235 268.688 1043.3 -190.634 -71.678 -315.762 -1185.69 PRESSAVG: 842200 591.092 10.9095 76.3943 10.9095 742.769 -38.7573 94.8276 -41.9477 -1369.27 GPRESSAVG: 842200 583.526 10.4383 81.3202 13.8958 739.983 -49.8089 102.316 -31.7571 -1371.35 ENERGY: 842200 6334.3625 12343.6192 4937.3238 236.2384 -112992.9739 1217.1505 3.0169 0.0000 35054.0185 -52867.2441 307.1215 -87921.2626 -52687.1041 309.1587 -11750.9919 187.2858 456931.4537 -11.8019 -15.9463 SMD 842300 -16.0848 -10.5782 -3.27603 0 -0 80.258 PRESSURE: 842300 -11595.9 -18.8278 223.085 -18.8278 -11428.5 -453.067 234.375 -458.059 -13604.2 GPRESSURE: 842300 491.4 -176.11 253.234 -52.8655 713.535 -234.372 244.417 -334.847 -1340.27 PRESSAVG: 842300 667.293 53.0874 120.352 53.0874 707.343 -44.8899 135.945 -49.5768 -1353.56 GPRESSAVG: 842300 674.286 66.2527 113.264 53.9267 713.268 -31.7915 131.981 -53.3476 -1351.44 ENERGY: 842300 6439.9072 12021.4386 5027.6896 250.7763 -113477.0999 1518.8537 0.7810 0.0000 35308.7078 -52908.9455 309.3529 -88217.6533 -52722.1190 309.6063 -12209.5029 -45.1100 456973.0717 7.0261 12.0376 SMD 842400 -15.5111 -10.4911 -2.92969 0 0 -40.4038 PRESSURE: 842400 -11361.8 107.989 -123.651 107.989 -11944.4 -392.647 -103.13 -401.537 -13884.6 GPRESSURE: 842400 652.518 -111.88 -207.568 94.786 322.342 -222.815 167.806 213.849 -1824.98 PRESSAVG: 842400 705.398 -45.9963 126.59 -45.9963 732.969 -160.491 143.07 -168.718 -1421.07 GPRESSAVG: 842400 708.207 -58.0628 127.446 -33.5491 730.091 -169.365 138.571 -161.117 -1419.49 ENERGY: 842400 6305.6515 12043.2003 5001.1593 250.6543 -112986.7375 1130.0911 1.6616 0.0000 35327.2832 -52927.0362 309.5157 -88254.3194 -52735.0337 309.3501 -12396.9523 -283.3726 458367.4385 5.7666 6.2709 SMD 842500 -16.0811 -10.8149 -3.10923 0 -0 21.6196 PRESSURE: 842500 -10954.7 -117.835 576.401 -117.835 -10916 24.1985 599.782 18.366 -13119.4 GPRESSURE: 842500 773.446 -174.105 244.546 -241.476 1116.91 42.1814 480.382 74.0779 -777.251 PRESSAVG: 842500 679.923 -120.17 196.257 -120.17 657.447 -33.0842 218.394 -39.5461 -1353.73 GPRESSAVG: 842500 680.107 -115.469 196.546 -125.786 658.336 -27.0344 219.255 -32.7839 -1364.06 ENERGY: 842500 6380.5569 12102.7176 4958.5605 242.3927 -113406.4646 1749.6470 1.9646 0.0000 35078.3775 -52892.2477 307.3349 -87970.6252 -52706.7923 308.3170 -11663.3730 371.0360 458020.6879 -5.4543 -8.5397 SMD 842600 -15.7135 -10.2703 -3.12268 0 -0 25.9443 PRESSURE: 842600 -11277.1 -145.38 123.98 -145.38 -11285.1 -326.081 150.377 -323.435 -14099.4 GPRESSURE: 842600 715.601 -49.8941 -66.915 -95.448 544.499 -237.137 156.092 -169.578 -1806.52 PRESSAVG: 842600 661.401 -126.483 115.533 -126.483 677.829 -97.8126 140.1 -99.1918 -1374.97 GPRESSAVG: 842600 657.265 -113.364 117.585 -137.01 684.592 -93.6745 144.966 -118.433 -1370.54 ENERGY: 842600 6312.9056 12096.7787 5028.3266 247.4364 -113337.9731 1468.3661 2.5189 0.0000 35299.5361 -52882.1047 309.2726 -88181.6407 -52695.5105 308.9952 -12220.5315 -182.1410 457971.7987 -11.9138 -9.5619 SMD 842700 -15.8548 -10.4831 -2.87541 0 0 -60.3059 PRESSURE: 842700 -11339.8 -200.109 -10.6529 -200.109 -11522.5 -370.399 13.1785 -357.334 -13307.1 GPRESSURE: 842700 892.279 -279.942 -3.2976 -293.221 657.878 -51.7673 336.282 -166.458 -1264.94 PRESSAVG: 842700 629.323 -97.7724 147.004 -97.7724 625.384 -4.13853 174.997 4.22149 -1339.27 GPRESSAVG: 842700 633.996 -96.9811 143.944 -90.2897 624.411 -8.71475 168.006 25.2369 -1333.01 ENERGY: 842700 6463.3706 12226.7153 4978.1109 259.8171 -113404.4156 1366.7254 3.2986 0.0000 35269.8677 -52836.5100 309.0126 -88106.3777 -52656.8867 309.2366 -12056.4501 95.0734 456272.4892 -28.1888 -24.8669 SMD 842800 -16.2128 -9.86748 -3.04899 0 0 -0.350992 PRESSURE: 842800 -11465 -344.599 -312.614 -344.599 -11640.7 193.526 -294.104 205.541 -13245.8 GPRESSURE: 842800 625.99 -236.283 -126.235 -278.072 592.189 249.542 -253.758 152.771 -1216.95 PRESSAVG: 842800 696.476 -109.766 0.204348 -109.766 606.738 -35.0832 22.3658 -20.1254 -1308.49 GPRESSAVG: 842800 697.514 -118.457 3.25553 -108.193 605.929 -42.4365 23.5623 -25.7786 -1309.42 ENERGY: 842800 6418.3890 12114.7978 4978.8465 255.0702 -113411.6816 1542.7009 2.0917 0.0000 35246.2982 -52853.4874 308.8061 -88099.7856 -52664.9397 309.2964 -12117.1715 0.4107 457411.6212 -1.7582 -1.9916 SMD 842900 -15.9859 -10.0168 -2.72151 0 0 -114.463 PRESSURE: 842900 -11399.6 -222.98 -85.6915 -222.98 -11602 -18.7927 -57.424 0.0714587 -12728 GPRESSURE: 842900 636.489 -87.2537 -88.7444 -264.14 660.788 37.7861 -203.206 23.6326 -974.484 PRESSAVG: 842900 529.777 -121.991 -33.1951 -121.991 731.094 162.168 -9.81683 178.236 -1213.93 GPRESSAVG: 842900 524.822 -120.951 -28.1031 -136.27 729.763 157.501 -8.31488 165.312 -1219.57 ENERGY: 842900 6262.9895 12195.2978 5011.8636 250.0451 -113383.2043 1433.1289 3.5056 0.0000 35401.2380 -52825.1359 310.1636 -88226.3739 -52636.3087 309.7488 -11909.8750 107.5978 457882.0404 15.6456 11.6725 SMD 843000 -15.7253 -9.81978 -2.68679 0 0 -126.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 843000 -11736 -156.533 84.6585 -156.533 -11118.5 218.036 118.771 230.567 -12694.8 GPRESSURE: 843000 702.489 99.5721 -46.2927 -272.276 885.684 327.296 59.2623 63.6577 -730.933 PRESSAVG: 843000 522.435 -93.7172 14.4129 -93.7172 641.437 50.2443 48.4741 67.5081 -1170.94 GPRESSAVG: 843000 527.774 -88.7905 4.98155 -82.7217 642.601 59.701 62.8375 73.0023 -1166.26 TIMING: 843000 CPU: 19237.9, 0.0227683/step Wall: 19237.9, 0.0227683/step, 32.6156 hours remaining, 176.097656 MB of memory 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 6400.0001 12130.4006 4989.2120 248.7608 -113368.7992 1466.5019 4.9863 0.0000 35345.3397 -52783.5979 309.6739 -88128.9376 -52595.7059 309.9646 -11849.7678 285.7467 456522.1292 -2.3563 1.3709 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 -15.9251 -10.214 -3.14015 0 -0 30.2762 PRESSURE: 843100 -11845.5 -373.992 -155.644 -373.992 -11608 209.804 -130.661 211.114 -13875.7 GPRESSURE: 843100 507.494 -351.329 -198.104 -182.106 740.399 262.907 -278.529 149.126 -1643.89 PRESSAVG: 843100 654.647 -118.204 80.789 -118.204 715.67 197.505 108.09 202.294 -1381.33 GPRESSAVG: 843100 642.684 -128.564 85.3453 -115.977 719.105 201.317 101.845 200.081 -1368.79 ENERGY: 843100 6469.8721 12299.3699 5061.8929 255.3099 -113178.0296 1161.7146 3.5828 0.0000 35213.0231 -52713.2643 308.5146 -87926.2874 -52531.7858 309.5303 -12443.0729 -131.9990 456822.2575 -3.6694 -2.3329 SMD 843200 -15.6272 -10.4075 -3.43419 0 -0 132.075 PRESSURE: 843200 -11784.2 -76.2966 203.586 -76.2966 -12155.3 400.751 230.638 400.787 -13263.7 GPRESSURE: 843200 549.127 -58.9038 68.5129 92.0807 418.742 215.947 135.485 194.157 -1100.69 PRESSAVG: 843200 525.967 -90.1032 100.62 -90.1032 712.949 130.351 125.923 130.803 -1316.76 GPRESSAVG: 843200 538.847 -90.8936 114.28 -90.2964 711.475 123.291 114.858 121.258 -1330.61 ENERGY: 843200 6346.0051 12320.0434 5042.9329 254.9316 -113194.6502 1314.8271 4.5087 0.0000 35134.8125 -52776.5889 307.8294 -87911.4014 -52593.7131 309.3636 -12401.0539 -44.2731 456773.7381 -25.9480 -26.7633 SMD 843300 -15.3275 -10.3942 -3.01576 0 0 -13.6331 PRESSURE: 843300 -11611.1 57.738 572.195 57.738 -11913.8 -241.563 602.612 -244.403 -13438.1 GPRESSURE: 843300 413.299 -89.1255 271.495 108.018 511.639 -52.1343 258.006 -101.389 -1209.07 PRESSAVG: 843300 680.721 -108.138 61.7155 -108.138 715.442 149.505 90.0691 146.212 -1352.82 GPRESSAVG: 843300 680.077 -100.935 50.7777 -110.679 710.568 148.391 87.2352 159.902 -1357.77 ENERGY: 843300 6467.3973 12189.0732 5028.2469 253.7532 -113218.6735 1173.2544 3.8063 0.0000 35341.8222 -52761.3201 309.6431 -88103.1423 -52575.5774 309.8493 -12321.0087 -94.7096 456395.2919 14.4465 10.9585 SMD 843400 -15.5622 -10.3022 -2.9399 0 0 -40.3338 PRESSURE: 843400 -11704.5 27.5929 267.004 27.5929 -11467.4 225.383 297.663 229.643 -13291.4 GPRESSURE: 843400 623.218 174.978 142.393 37.0818 772.812 159.478 262.118 110.956 -1447.51 PRESSAVG: 843400 603.499 -51.2381 179.506 -51.2381 680.878 78.7888 210.021 79.1591 -1339.07 GPRESSAVG: 843400 597.608 -58.3318 184.04 -58.0038 685.259 81.6104 205.487 74.2306 -1340.22 ENERGY: 843400 6354.6920 12203.0621 5044.5545 257.6871 -113300.8335 1252.6452 3.9814 0.0000 35373.8298 -52810.3814 309.9235 -88184.2112 -52623.6852 310.3578 -12154.4596 -17.1600 456475.1222 -18.2322 -19.1165 SMD 843500 -15.6076 -10.6261 -2.84875 0 0 -72.3434 PRESSURE: 843500 -11783.2 -176.729 59.7017 -176.729 -11736 -201.135 85.9518 -192.913 -13015.5 GPRESSURE: 843500 689.773 -28.6292 111.213 -23.4849 509.451 -242.668 116.006 -304.507 -1111.5 PRESSAVG: 843500 584.574 -36.6263 -25.9775 -36.6263 751.736 -36.9867 2.61575 -33.4703 -1378.8 GPRESSAVG: 843500 587.413 -36.8086 -22.3723 -25.7666 749.587 -30.5342 19.9617 -48.2603 -1378.53 ENERGY: 843500 6513.3096 12260.9984 5050.8368 260.9684 -113269.4939 1210.1729 3.5829 0.0000 35192.2405 -52777.3845 308.3325 -87969.6250 -52587.4661 310.2491 -12178.2289 29.2408 456173.5089 -14.1623 -13.8443 SMD 843600 -15.5695 -10.4397 -3.21427 0 -0 54.2871 PRESSURE: 843600 -11562.3 143.426 172.195 143.426 -11780.3 206.612 187.886 208.105 -14115.1 GPRESSURE: 843600 338.131 204.861 300.871 166.587 394.76 23.0627 -17.7769 88.9521 -2096.24 PRESSAVG: 843600 565.935 8.62847 41.7794 8.62847 753.589 -8.27861 63.6789 -3.40627 -1219.29 GPRESSAVG: 843600 566.076 7.66735 33.0161 1.64214 749.22 -26.1375 61.3109 0.015321 -1211.85 ENERGY: 843600 6401.1672 12218.5116 5062.3347 249.6961 -113021.8118 935.8086 2.1268 0.0000 35311.1054 -52841.0614 309.3739 -88152.1668 -52657.1327 310.5320 -12485.9191 -454.4498 457685.8145 33.4114 34.4804 SMD 843700 -15.8081 -10.6739 -3.37392 0 -0 109.402 PRESSURE: 843700 -11688.7 -329.257 39.3775 -329.257 -10896.1 192.004 48.2938 191.485 -12928.7 GPRESSURE: 843700 491.984 -179.932 189.913 -237.613 1229.22 56.5356 176.164 -12.2629 -1181.9 PRESSAVG: 843700 560.941 12.5324 47.002 12.5324 770.81 -9.62648 57.4778 -8.94164 -1336.66 GPRESSAVG: 843700 559.678 11.8186 48.9144 19.149 773.065 -4.87946 74.5018 9.52008 -1337.57 ENERGY: 843700 6357.0958 12321.7491 5008.9136 247.7335 -113077.0249 1168.4257 1.0762 0.0000 35154.4944 -52817.5366 308.0018 -87972.0310 -52634.0640 309.3370 -11837.8400 179.7690 456762.5184 -1.6350 -1.6081 SMD 843800 -15.7776 -10.2766 -3.40042 0 -0 118.259 PRESSURE: 843800 -11962.4 165.402 -43.5645 165.402 -11673.8 335.626 -30.0622 330.033 -13203.4 GPRESSURE: 843800 393.698 52.8268 -140.04 268.977 628.478 201.78 -99.3587 78.8833 -1320.78 PRESSAVG: 843800 468.29 -34.905 42.2202 -34.905 765.595 74.7927 50.9855 72.0796 -1290.66 GPRESSAVG: 843800 466.811 -35.5233 42.8745 -44.4676 773.299 85.1056 38.9645 60.0645 -1291.03 ENERGY: 843800 6442.8573 12161.9074 5033.4130 249.3671 -113289.3167 1281.3862 1.5485 0.0000 35359.2477 -52759.5893 309.7957 -88118.8371 -52577.0435 309.6380 -12279.8465 -99.5345 457216.5994 -18.9262 -16.9737 SMD 843900 -15.2863 -10.0279 -3.28764 0 -0 78.7344 PRESSURE: 843900 -12438.3 -60.602 -25.7447 -60.602 -11350.8 163.745 -9.25006 161.614 -13323 GPRESSURE: 843900 184.336 35.7645 22.7913 5.95797 674.318 58.4107 -171.528 23.0299 -1285.67 PRESSAVG: 843900 419.81 -133.766 44.815 -133.766 684.828 52.3414 58.7192 49.3033 -1091.29 GPRESSAVG: 843900 431.873 -133.713 39.0367 -135.56 681.781 52.4292 55.7547 62.3418 -1095.14 ENERGY: 843900 6427.0253 12202.6294 5070.4465 251.6435 -113368.4310 1220.1562 1.2908 0.0000 35468.8439 -52726.3954 310.7560 -88195.2394 -52536.8867 310.0901 -12370.6986 -142.3385 457408.6291 4.4490 6.1702 SMD 844000 -15.167 -10.1614 -3.31558 0 -0 88.0914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 844000 -12186.3 64.7445 187.416 64.7445 -11486.3 -144.39 206.879 -151.309 -12720.2 GPRESSURE: 844000 643.715 103.108 275.427 11.3677 813.252 -97.9186 356.449 -158.605 -525.733 PRESSAVG: 844000 515.162 -101.786 141.12 -101.786 698.598 59.3319 161.716 59.568 -1177.12 GPRESSAVG: 844000 507.67 -92.1457 145.267 -101.954 695.103 60.8193 154.912 47.7706 -1169.17 TIMING: 844000 CPU: 19260.6, 0.0227779/step Wall: 19260.6, 0.0227779/step, 32.623 hours remaining, 176.097656 MB of memory 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 6432.3378 12128.1333 4990.4975 264.3326 -113449.2557 1461.6778 1.9375 0.0000 35385.3281 -52785.0111 310.0242 -88170.3392 -52595.3505 309.7849 -12130.9555 310.4114 456642.8242 12.2126 11.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 844000 SMD 844100 -15.1991 -10.1115 -3.21738 0 -0 53.6325 PRESSURE: 844100 -12032.5 -4.57574 223.231 -4.57574 -12086.1 -319.965 246.812 -319.581 -13255.3 GPRESSURE: 844100 455.623 -28.9249 5.53982 -61.0191 122.381 -160.754 193.466 -156.367 -1428.82 PRESSAVG: 844100 438.205 -49.3192 178.212 -49.3192 692.747 86.7217 199.065 83.383 -1066.21 GPRESSAVG: 844100 434.32 -57.9304 184.552 -47.8586 691.693 87.8042 206.409 90.9365 -1072.87 ENERGY: 844100 6418.5471 12242.8318 5004.1796 248.6499 -113067.0933 1102.0784 2.0889 0.0000 35252.6496 -52796.0679 308.8618 -88048.7175 -52613.4589 309.3285 -12457.9710 -283.6052 457501.8181 21.5798 17.7141 SMD 844200 -15.5196 -10.1026 -3.4243 0 -0 125.165 PRESSURE: 844200 -12020.6 -368.114 297.835 -368.114 -10898.9 123.428 319.526 127.787 -13327 GPRESSURE: 844200 477.744 -153.886 71.9182 -126.976 1169.28 138.23 78.9579 179.658 -1356.65 PRESSAVG: 844200 433.219 -79.7784 160.936 -79.7784 676.947 -30.5398 185.361 -32.5952 -1182.38 GPRESSAVG: 844200 442.238 -83.6394 157.128 -75.8868 674.687 -29.2294 183.924 -30.5395 -1186.01 ENERGY: 844200 6431.7559 12295.6848 5028.4665 263.5677 -113379.0870 1245.2770 2.7393 0.0000 35266.9319 -52844.6638 308.9869 -88111.5957 -52660.2724 309.0388 -12082.1686 96.7900 457295.9578 -24.0725 -23.0289 LDB: ============= START OF LOAD BALANCING ============== 19273.9 LDB: ============== END OF LOAD BALANCING =============== 19273.9 SMD 844300 -15.6122 -10.3939 -3.60947 0 -0 189.145 PRESSURE: 844300 -11795.6 -83.018 363.158 -83.018 -11457.8 -462.146 379.373 -458.961 -13063.5 GPRESSURE: 844300 524.302 -112.879 254.234 -190.039 807.116 -243.394 191.8 -131.94 -863.221 PRESSAVG: 844300 550.603 -80.7568 59.6792 -80.7568 731.73 -160.456 79.4999 -156.139 -1339.36 GPRESSAVG: 844300 538.416 -73.0512 60.9683 -83.1715 732.216 -171.929 69.1385 -153.486 -1333.64 ENERGY: 844300 6412.9842 12383.2937 5022.8274 255.2945 -113318.4063 1236.0220 1.6094 0.0000 35200.0763 -52806.2987 308.4012 -88006.3750 -52617.6297 309.8630 -12105.6129 156.0657 456589.7037 -19.0096 -21.0022 LDB: ============= START OF LOAD BALANCING ============== 19276.1 LDB: TIME 19276.1 LOAD: AVG 1.56085 MAX 1.62891 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28217 LDB: TIME 19276.1 LOAD: AVG 1.56085 MAX 1.62891 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28217 LDB: ============== END OF LOAD BALANCING =============== 19276.1 SMD 844400 -15.307 -10.3584 -3.08159 0 -0 5.41526 PRESSURE: 844400 -11887.7 256.352 -90.8302 256.352 -11946.7 -558.79 -76.2261 -557.012 -13623.8 GPRESSURE: 844400 312.944 85.2834 -223.147 57.6191 -72.2753 -284 31.7271 -255.581 -1466.52 PRESSAVG: 844400 485.376 -72.8324 46.5483 -72.8324 663.619 -126.233 61.6561 -124.788 -1176.47 GPRESSAVG: 844400 484.153 -72.3214 38.0207 -66.8614 659.223 -110.947 69.3554 -139.073 -1178.6 ENERGY: 844400 6319.2885 12369.6931 5045.7703 250.2831 -113221.9656 1144.8460 1.1664 0.0000 35219.9585 -52870.9596 308.5754 -88090.9182 -52676.2417 308.8100 -12486.0404 -408.6178 457846.4661 -9.1586 -11.7399 SMD 844500 -15.8101 -10.4697 -3.30493 0 -0 82.6566 PRESSURE: 844500 -11835.2 -71.5268 399.943 -71.5268 -11275.5 16.2996 417.115 16.0051 -13527.6 GPRESSURE: 844500 382.76 -108.063 224.341 -27.3764 757.449 158.763 240.292 134.17 -1659.32 PRESSAVG: 844500 471.663 -49.1175 135.098 -49.1175 708.535 -42.8277 152.215 -43.3418 -1161.99 GPRESSAVG: 844500 486.859 -57.0568 133.019 -54.1298 713.506 -53.6474 157.295 -25.2804 -1168.59 ENERGY: 844500 6360.0242 12186.3284 5021.8862 248.4483 -113553.5276 1518.1550 1.6690 0.0000 35257.8577 -52959.1588 308.9074 -88217.0165 -52770.9606 309.0096 -12212.7488 -173.0357 457237.8034 6.0685 10.5920 SMD 844600 -15.7124 -10.7714 -3.22253 0 -0 53.6846 PRESSURE: 844600 -11561.1 -104.67 346.382 -104.67 -11170.8 25.4419 365.973 15.6128 -12888.9 GPRESSURE: 844600 748.609 -17.9859 353.139 -172.22 854.752 75.4285 83.8438 220.548 -1019.35 PRESSAVG: 844600 462.973 -64.1806 138.502 -64.1806 805.866 -26.7139 157.382 -33.3581 -1348.51 GPRESSAVG: 844600 461.171 -58.0053 149.992 -59.8068 803.241 -32.8047 143.146 -42.7224 -1337.81 ENERGY: 844600 6454.8056 12210.0477 5040.2422 237.0765 -113476.7306 1289.7377 2.6955 0.0000 35271.3829 -52970.7425 309.0259 -88242.1254 -52785.8427 309.4241 -11873.6181 194.6715 457140.2042 -26.5562 -24.4650 SMD 844700 -15.2973 -10.8049 -3.24297 0 -0 60.4347 PRESSURE: 844700 -11940.9 16.9195 312.14 16.9195 -11608.6 -342.741 331.652 -350.961 -13042.8 GPRESSURE: 844700 324.325 50.3918 262.49 12.2562 427.638 33.8276 262.833 -184.541 -1436.45 PRESSAVG: 844700 529.425 -97.1714 94.0694 -97.1714 628.019 -69.6868 113.827 -79.113 -1168.08 GPRESSAVG: 844700 521.029 -89.1222 90.4258 -96.9833 641.319 -64.1229 122.786 -88.2089 -1167.08 ENERGY: 844700 6413.9826 12283.2778 5058.2710 244.0158 -113173.7045 1132.9135 2.3884 0.0000 35044.5576 -52994.2978 307.0386 -88038.8555 -52807.7540 308.4388 -12197.4250 -228.1635 456572.0182 -3.5449 -1.5760 SMD 844800 -15.7109 -10.6602 -3.32906 0 -0 89.9965 PRESSURE: 844800 -11344.5 -110.353 -303.853 -110.353 -11508.9 -162.263 -283.024 -175.725 -13402.6 GPRESSURE: 844800 939.932 -85.5184 -225.888 -95.6991 838.954 -26.5461 -260.453 -105.025 -1371.43 PRESSAVG: 844800 674.176 -119.806 99.3063 -119.806 716.402 -106.705 121.572 -117.376 -1384.08 GPRESSAVG: 844800 682.038 -128.485 104.165 -124.097 717.172 -98.4796 119.279 -115.073 -1387.04 ENERGY: 844800 6433.2467 12249.8390 5043.0812 248.2766 -113532.7756 1329.7353 2.5730 0.0000 35299.3035 -52926.7203 309.2705 -88226.0238 -52746.3774 309.2765 -12085.3061 135.8171 456514.3683 2.1667 4.0555 SMD 844900 -16.0297 -10.3241 -2.82182 0 0 -86.5644 PRESSURE: 844900 -12308.2 15.3244 260.929 15.3244 -11883.5 342.598 285.504 325.504 -13634.2 GPRESSURE: 844900 118.656 -106.089 218.825 96.1224 572.36 247.24 21.5208 80.1763 -1493.12 PRESSAVG: 844900 646.209 -40.8706 33.735 -40.8706 738.013 -118.219 54.4753 -131.316 -1329.04 GPRESSAVG: 844900 652.858 -40.3758 31.4654 -47.8483 726.275 -122.107 58.91 -127.282 -1334.25 ENERGY: 844900 6463.0822 12242.8328 5044.0061 239.7290 -113409.7216 1391.0850 3.6424 0.0000 35082.9641 -52942.3799 307.3751 -88025.3440 -52761.5631 309.9710 -12608.5943 -267.3665 457342.2716 18.3931 14.9598 SMD 845000 -15.9716 -10.3762 -2.75712 0 0 -109.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 845000 -11903.1 -355.526 235.963 -355.526 -11464 87.4266 264.713 74.5332 -13906.3 GPRESSURE: 845000 334.576 -202.895 96.1617 -145.82 720.76 -77.4854 251.108 16.2423 -1499.98 PRESSAVG: 845000 566.371 -96.5961 8.19864 -96.5961 789.289 22.0744 36.552 8.16788 -1359.48 GPRESSAVG: 845000 558.943 -102.222 5.5748 -88.2411 784.752 20.1815 32.2701 13.2253 -1352.6 TIMING: 845000 CPU: 19283.4, 0.0227387/step Wall: 19283.4, 0.0227387/step, 32.5606 hours remaining, 176.097656 MB of memory 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 6428.5903 12332.8880 5066.8263 251.5640 -113076.4963 1106.2627 4.0558 0.0000 35013.4093 -52872.8999 306.7657 -87886.3091 -52697.0017 308.6703 -12424.4624 -148.2157 457540.3865 -1.2746 -2.9678 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 -15.7899 -10.3873 -3.38856 0 -0 109.626 PRESSURE: 845100 -11704.3 195.659 209.691 195.659 -10978 27.708 224.784 21.8479 -13327.2 GPRESSURE: 845100 688.26 102.071 283.093 52.8683 1225.56 -37.1512 269.16 -97.9522 -1062.65 PRESSAVG: 845100 485.573 -39.0027 43.994 -39.0027 854.793 43.3435 67.0636 33.8114 -1293.48 GPRESSAVG: 845100 476.572 -23.6055 40.3281 -43.3964 864.803 43.5353 71.9401 29.4127 -1296.04 ENERGY: 845100 6370.4564 12142.5928 5025.2369 256.2219 -113351.3647 1470.5397 1.5867 0.0000 35270.0387 -52814.6916 309.0141 -88084.7303 -52633.9708 308.8061 -12003.1626 283.7230 456429.4741 15.6277 15.1126 SMD 845200 -15.2096 -10.2634 -3.79817 0 -0 251.572 PRESSURE: 845200 -11905.4 -269.15 -86.9401 -269.15 -11739 217.372 -75.3099 205.71 -13410.4 GPRESSURE: 845200 415.721 -35.9964 -283.639 -108.204 322.001 81.2471 -54.1065 107.446 -1271.18 PRESSAVG: 845200 522.585 -61.1228 -47.2856 -61.1228 657.4 18.2633 -33.1452 11.6557 -1208.87 GPRESSAVG: 845200 522.488 -70.2305 -37.8351 -43.0598 657.168 13.4932 -37.8585 20.9394 -1214.7 ENERGY: 845200 6388.3054 12318.6482 5024.9595 238.5502 -113313.6162 1389.5007 2.2065 0.0000 35001.5762 -52949.8695 306.6620 -87951.4457 -52769.1923 309.4015 -12351.6048 -177.8178 457766.3179 -9.6284 -11.6825 SMD 845300 -14.7611 -10.5809 -3.47279 0 -0 138.191 PRESSURE: 845300 -10823.8 -369.381 228.17 -369.381 -10707.3 -343.079 235.055 -359.519 -12821.1 GPRESSURE: 845300 985.865 -236.237 126.98 -321.247 1322.7 -218.547 164.305 -191.165 -828.659 PRESSAVG: 845300 534.259 -143.646 50.3509 -143.646 763.417 20.3829 59.3856 7.97704 -1264.5 GPRESSAVG: 845300 536.352 -138.905 51.289 -159.179 754.52 21.6497 68.369 3.8057 -1253.04 ENERGY: 845300 6312.5185 12138.4556 5055.8383 231.3800 -113512.7357 1651.8235 1.5042 0.0000 35159.8350 -52961.3806 308.0486 -88121.2156 -52775.5608 308.7453 -11450.7300 493.3013 458329.5934 11.0589 12.6102 SMD 845400 -15.1699 -10.2617 -3.09547 0 -0 6.76382 PRESSURE: 845400 -11447.8 -327.728 19.2167 -327.728 -11694.7 -135.464 30.2806 -143.341 -13147 GPRESSURE: 845400 558.72 -267.048 67.7286 -138.545 575.08 -103.668 169.885 -273.402 -1277.34 PRESSAVG: 845400 559.445 -75.0496 17.2435 -75.0496 804.384 -60.6312 24.7537 -73.966 -1365.45 GPRESSAVG: 845400 557.023 -76.7253 10.7768 -73.0059 818.416 -49.6903 27.535 -78.6503 -1369.12 ENERGY: 845400 6398.8025 12192.2930 5077.2844 239.7717 -113432.2608 1339.8180 0.9915 0.0000 35254.0153 -52929.2843 308.8738 -88183.2996 -52741.5378 308.9380 -12096.4989 -47.8468 458374.5131 -0.5408 2.1059 SMD 845500 -15.4164 -10.3313 -3.16703 0 -0 31.2765 PRESSURE: 845500 -11927.7 87.9038 532.869 87.9038 -11895.9 93.9869 547.561 79.2637 -14113.4 GPRESSURE: 845500 248.45 199.959 551.405 -30.7713 298.067 135.788 359.193 65.3901 -1823.21 PRESSAVG: 845500 526.561 -161.315 81.2112 -161.315 796.798 -93.2732 92.9151 -104.319 -1383.25 GPRESSAVG: 845500 534.968 -165.048 87.4734 -164.731 791.613 -106.011 88.2114 -105.451 -1379.05 ENERGY: 845500 6431.5514 12199.5620 5018.1563 245.3136 -113405.9556 1245.6431 1.6291 0.0000 35334.9458 -52929.1544 309.5828 -88264.1001 -52743.9545 309.1237 -12645.6730 -425.5645 456886.7537 -19.9636 -17.4882 SMD 845600 -15.0239 -10.1849 -2.91341 0 0 -57.1761 PRESSURE: 845600 -11578.7 -231.246 235.704 -231.246 -11204.8 -370.945 245.789 -387.814 -13507.2 GPRESSURE: 845600 900.884 35.258 170.308 -142.809 822.227 -112.572 209.412 54.0787 -1070.98 PRESSAVG: 845600 509.891 -32.0055 117.464 -32.0055 893.823 -84.951 133.809 -101.869 -1389.5 GPRESSAVG: 845600 511.622 -28.9147 114.432 -27.4792 888.157 -80.7691 124.948 -98.7502 -1398.43 ENERGY: 845600 6395.1187 12277.0475 5034.3594 239.5276 -113541.0443 1480.7785 1.3039 0.0000 35269.7633 -52843.1453 309.0117 -88112.9087 -52660.3230 310.4979 -12096.9173 217.3785 456420.3180 4.7383 0.4511 SMD 845700 -15.2522 -10.447 -2.91119 0 0 -58.2977 PRESSURE: 845700 -12538.9 53.2696 255.9 53.2696 -11667 -65.4386 275.084 -70.0856 -13964.2 GPRESSURE: 845700 111.001 39.2253 202.805 127.693 357.406 -100.759 222.347 -107.599 -1681.36 PRESSAVG: 845700 586.011 -149.542 107.291 -149.542 842.33 3.09744 120.085 -7.74593 -1445.06 GPRESSAVG: 845700 577.281 -147.169 106.655 -166.147 842.907 5.58153 117.521 -11.118 -1437.95 ENERGY: 845700 6370.8717 12213.5115 4993.6560 236.1042 -113051.1978 979.3469 1.6049 0.0000 35452.8362 -52803.2665 310.6157 -88256.1027 -52614.6341 309.9516 -12723.3638 -404.3165 457876.7157 -5.5729 -5.9196 SMD 845800 -15.8622 -10.1353 -3.30632 0 -0 78.6238 PRESSURE: 845800 -11656 -359.124 191.774 -359.124 -11710.7 -102.412 209.238 -104.403 -13407.9 GPRESSURE: 845800 411.017 -203.897 57.3835 -217.052 176.676 -13.246 -28.7905 -89.8999 -1387.51 PRESSAVG: 845800 615.547 -193.277 102.744 -193.277 672.606 -56.3983 123.331 -60.8722 -1209.38 GPRESSAVG: 845800 610.217 -200.077 96.422 -180.589 677.378 -64.6993 138.121 -58.106 -1219.7 ENERGY: 845800 6320.8758 12230.7507 5031.3668 237.4277 -113031.5963 1156.8921 1.3280 0.0000 35312.9031 -52740.0521 309.3897 -88052.9551 -52556.6825 309.5612 -12258.2301 -266.6071 457513.1564 26.2559 22.6317 SMD 845900 -15.6879 -10.1284 -3.37661 0 -0 102.693 PRESSURE: 845900 -11304.5 -245.917 132.248 -245.917 -11812.9 -115.557 142.745 -115.89 -13172.9 GPRESSURE: 845900 967.891 -436.844 44.1135 -465.959 571.122 -144.437 -193.124 76.42 -1023.31 PRESSAVG: 845900 526.248 -109.472 36.8081 -109.472 775.395 -37.1832 47.3621 -36.8869 -1341.69 GPRESSAVG: 845900 533.083 -115.776 43.1837 -112.208 774.963 -29.3712 42.7901 -41.686 -1334.67 ENERGY: 845900 6346.0844 12230.4861 5002.1342 248.9889 -113305.0213 1325.4867 0.8713 0.0000 35446.8203 -52704.1495 310.5630 -88150.9698 -52514.1427 309.7587 -12096.8074 171.8996 456385.0268 -13.3494 -8.8746 SMD 846000 -15.436 -10.3087 -3.0766 0 0 -1.87526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 846000 -11330.2 65.5343 356.377 65.5343 -11314.3 -101.169 372.321 -98.3378 -13104.5 GPRESSURE: 846000 718.988 -174.36 190.471 47.4422 1110.83 -3.53585 206.659 -104.541 -1314.41 PRESSAVG: 846000 588.239 -38.118 75.6259 -38.118 815.499 -122.957 92.529 -122.869 -1408.17 GPRESSAVG: 846000 588.141 -32.918 70.3906 -33.846 824.97 -124.289 88.8681 -114.999 -1418.92 TIMING: 846000 CPU: 19306.1, 0.0226988/step Wall: 19306.1, 0.0226988/step, 32.4971 hours remaining, 176.097656 MB of memory 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 6443.3728 12297.9836 5010.8897 262.2338 -113765.7812 1668.3879 1.6752 0.0000 35303.9203 -52777.3179 309.3110 -88081.2382 -52598.8657 310.2578 -11916.3202 171.8036 457319.8453 -1.4775 -1.9356 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 -15.0552 -9.87011 -2.83625 0 0 -85.7188 PRESSURE: 846100 -11434.4 293.559 3.40114 293.559 -11402.9 17.0714 17.5351 20.3812 -13051.7 GPRESSURE: 846100 465.285 105.062 79.4554 41.8304 704.808 130.7 -45.0137 99.1298 -1357.38 PRESSAVG: 846100 627.915 -8.55272 151.67 -8.55272 638.381 -30.3518 167.7 -26.9447 -1313.74 GPRESSAVG: 846100 622.082 -1.7518 152.248 -10.8436 640.147 -28.6805 171.247 -30.0541 -1308.95 ENERGY: 846100 6365.8423 12313.6663 5006.5870 259.6162 -113169.2837 1255.7217 2.9096 0.0000 35245.2640 -52719.6766 308.7971 -87964.9406 -52534.8716 309.6060 -11963.0135 -62.4288 458183.1610 -15.8153 -15.5755 SMD 846200 -15.4876 -10.3003 -2.87686 0 0 -71.9593 PRESSURE: 846200 -11492.1 127.165 58.4549 127.165 -11774.6 -132.191 76.2808 -128.168 -13393.9 GPRESSURE: 846200 622.532 -192.349 195.758 49.8932 359.952 28.856 180.142 -227.763 -1431.95 PRESSAVG: 846200 782.719 32.9053 133.901 32.9053 587.099 -40.5559 149.135 -38.2213 -1306.57 GPRESSAVG: 846200 798.041 20.0156 133.877 23.6189 574.449 -33.7099 156.111 -34.6686 -1298.18 ENERGY: 846200 6496.2518 12185.7890 4977.5004 236.3704 -113444.2391 1440.3006 2.4285 0.0000 35304.5820 -52801.0163 309.3168 -88105.5983 -52615.3363 310.3055 -12220.1789 -149.8208 457173.0116 21.0826 24.7711 SMD 846300 -15.8383 -9.7011 -2.93858 0 0 -50.8663 PRESSURE: 846300 -10916.1 -83.1547 369.987 -83.1547 -11258.9 -234.761 381.064 -240.165 -13252 GPRESSURE: 846300 1064.61 73.5756 407.103 -113.86 1011.39 -170.502 201.188 -215.549 -1080.85 PRESSAVG: 846300 659.484 -59.6867 77.0719 -59.6867 716.557 72.7928 89.1814 70.1298 -1380.32 GPRESSAVG: 846300 659.305 -47.6587 79.6216 -51.4556 713.051 66.3151 80.7971 68.1922 -1385.53 ENERGY: 846300 6429.4957 12283.9363 4992.3792 272.5154 -113436.6634 1395.2731 1.4981 0.0000 35257.5025 -52804.0631 308.9043 -88061.5656 -52625.9174 309.8859 -11809.0040 331.7151 456144.7212 -1.4251 -4.3920 SMD 846400 -15.6172 -9.81892 -2.9355 0 0 -52.284 PRESSURE: 846400 -11980.7 80.3804 72.5601 80.3804 -11639.3 -515.66 77.2851 -522.584 -13401.2 GPRESSURE: 846400 361.054 -39.9992 -76.829 21.1315 883.404 -194.337 56.0954 -376.98 -1311.51 PRESSAVG: 846400 608.471 -22.9181 148.168 -22.9181 678.568 -24.3842 158.572 -31.0254 -1350.27 GPRESSAVG: 846400 597.017 -19.0061 148.885 -29.4585 686.44 -34.2459 159.713 -19.7565 -1348.23 ENERGY: 846400 6359.5049 12350.2063 5020.9307 275.4196 -113541.9600 1368.8584 1.0906 0.0000 35290.0765 -52875.8729 309.1897 -88165.9494 -52697.3976 309.8664 -12340.4055 -22.3510 456109.0553 -21.0761 -21.5903 SMD 846500 -15.326 -9.83481 -3.35454 0 -0 92.9404 PRESSURE: 846500 -12051.1 -5.41281 126.426 -5.41281 -11969.4 -351.267 131.291 -364.174 -13579.5 GPRESSURE: 846500 185.734 30.0506 -10.2882 -22.9791 454.152 -225.663 158.442 -217.479 -1589.83 PRESSAVG: 846500 519.088 26.4909 95.4732 26.4909 710.334 -53.3884 99.9617 -63.5966 -1236.3 GPRESSAVG: 846500 519.691 27.6039 88.9165 31.2596 712.532 -46.1692 97.4127 -77.4436 -1240.62 ENERGY: 846500 6495.9560 12314.6251 4989.7129 269.3551 -113174.0090 1136.7396 0.9777 0.0000 35128.1309 -52838.5117 307.7708 -87966.6426 -52653.7628 309.5916 -12533.3280 -316.6479 457542.8614 -2.2913 -2.8003 SMD 846600 -15.4577 -10.2654 -3.53152 0 -0 154.077 PRESSURE: 846600 -11542.3 25.6216 134.942 25.6216 -11572.6 -231.707 140.412 -238.877 -12845.6 GPRESSURE: 846600 685.545 -36.1202 116.215 -57.9023 725.047 -95.2099 25.8789 -139.589 -862.34 PRESSAVG: 846600 633.191 30.2772 59.598 30.2772 610.326 -99.5944 64.0762 -109.489 -1224.27 GPRESSAVG: 846600 627.819 23.6732 62.1748 33.7435 609.162 -109.18 62.7859 -110.859 -1219.12 ENERGY: 846600 6415.0102 12164.0866 5051.9267 237.5963 -113291.6250 1135.4438 0.5444 0.0000 35478.5629 -52808.4541 310.8411 -88287.0170 -52633.0365 309.5975 -11986.8195 182.7506 456379.5865 6.4144 5.9539 SMD 846700 -15.581 -10.0138 -3.48001 0 -0 135.835 PRESSURE: 846700 -11185 -132.06 41.914 -132.06 -12078.7 -388.02 49.3769 -394.628 -13327.4 GPRESSURE: 846700 868.589 -64.7664 -40.0392 -34.9902 348.014 -129.606 -13.8329 -246.016 -1269.07 PRESSAVG: 846700 580.053 -46.5462 6.42396 -46.5462 649.873 15.8986 13.9132 8.72174 -1242.52 GPRESSAVG: 846700 581.087 -50.9145 3.7918 -46.6561 652.676 16.378 20.2131 3.08023 -1238.51 ENERGY: 846700 6477.6110 12191.3319 5087.8337 244.8283 -112953.8870 997.2450 1.2052 0.0000 35190.3141 -52763.5178 308.3156 -87953.8319 -52576.1962 310.3384 -12197.0591 -17.4887 456118.3341 -4.1972 -1.5810 SMD 846800 -15.9611 -10.6327 -3.39839 0 -0 107.134 PRESSURE: 846800 -11374.7 -473.906 93.4691 -473.906 -11515.5 -263.09 94.648 -266.481 -13929.5 GPRESSURE: 846800 774.506 -372.944 92.27 -299.005 597.999 -26.3142 -278.733 -205.749 -1739.31 PRESSAVG: 846800 666.068 -47.7488 38.0265 -47.7488 704.695 -43.6263 39.213 -49.677 -1412.41 GPRESSAVG: 846800 678.969 -46.7469 28.5238 -42.175 697.883 -37.4321 38.6891 -36.0729 -1419.03 ENERGY: 846800 6396.1926 12297.7999 4952.6099 238.6333 -113028.9661 1201.1923 0.6703 0.0000 35274.6463 -52667.2214 309.0545 -87941.8678 -52480.0149 309.7750 -12273.2562 -122.2685 456227.8540 -13.8828 -14.0605 SMD 846900 -15.7279 -10.4853 -3.64035 0 -0 190.841 PRESSURE: 846900 -11931.9 698.383 103.666 698.383 -11501.5 -68.9056 114.644 -79.7574 -14173.7 GPRESSURE: 846900 334.196 377.345 3.11499 126.832 597.83 -80.5468 90.5697 -213.465 -1892.09 PRESSAVG: 846900 652.257 -18.163 0.414035 -18.163 788.12 5.89567 5.69426 -1.91602 -1396.9 GPRESSAVG: 846900 651.073 -15.3746 2.05441 -25.282 787.348 1.94695 4.12749 -4.21185 -1395.76 ENERGY: 846900 6502.6059 12302.7165 5022.6375 252.4394 -112990.6320 973.6284 2.0856 0.0000 35226.0722 -52708.4466 308.6289 -87934.5188 -52530.3571 310.2007 -12535.6866 -320.0227 456640.4606 14.4939 14.2215 SMD 847000 -15.8505 -10.1965 -3.16269 0 -0 24.5576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 847000 -11759.9 70.1231 -175.045 70.1231 -11778.6 -40.624 -157.536 -48.1115 -13717.6 GPRESSURE: 847000 379.23 60.3764 -343.774 54.035 586.739 -209.081 -235.314 -141.629 -1378.74 PRESSAVG: 847000 684.325 -97.734 6.08936 -97.734 737.557 19.5618 21.9505 8.54356 -1404.36 GPRESSAVG: 847000 676.107 -98.1289 14.9174 -99.3215 744.186 23.2702 21.2792 -4.95916 -1404.09 TIMING: 847000 CPU: 19328.8, 0.0227198/step Wall: 19328.8, 0.0227198/step, 32.5209 hours remaining, 176.097656 MB of memory 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 6410.5252 12253.0393 5077.5133 260.1320 -113187.0508 1120.0354 3.2602 0.0000 35395.0797 -52667.4655 310.1097 -88062.5452 -52486.9902 310.4395 -12418.7181 -137.5915 456571.5856 5.8412 5.4013 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 -15.8738 -10.0756 -2.74428 0 0 -121.143 PRESSURE: 847100 -10988.5 -145.373 129.321 -145.373 -11281 347.436 141.018 345.842 -13289.7 GPRESSURE: 847100 1285.32 -294.38 44.2295 -7.42536 1120.56 167.693 117.251 -80.3058 -1038.54 PRESSAVG: 847100 581.387 -75.3532 -33.0769 -75.3532 650.24 -31.4309 -19.4173 -34.8221 -1193.71 GPRESSAVG: 847100 583.141 -73.0325 -19.8887 -66.4995 644.236 -30.2709 -22.8397 -30.1027 -1193.78 ENERGY: 847100 6350.6773 12252.8300 5041.0050 248.2285 -113354.8243 1318.1578 4.6988 0.0000 35483.6197 -52655.6073 310.8854 -88139.2270 -52465.5477 310.4513 -11853.0562 455.7801 456267.7749 12.6407 11.1993 SMD 847200 -15.9446 -10.4773 -2.77696 0 0 -110.14 PRESSURE: 847200 -11419.4 41.3881 -246.401 41.3881 -11367.4 522.349 -235.616 534.973 -13310.7 GPRESSURE: 847200 741.929 -49.524 -345.471 -91.3306 709.14 300.809 -331.292 195.242 -1285.93 PRESSAVG: 847200 684.978 -99.8127 -15.0113 -99.8127 554.331 51.7641 -3.82691 58.9917 -1245.69 GPRESSAVG: 847200 678.734 -92.7117 -21.5894 -104.498 548.149 53.1079 3.9193 66.4237 -1244.56 ENERGY: 847200 6427.6993 12344.2149 4976.4668 239.0939 -113094.6695 1246.5939 3.0846 0.0000 35258.0296 -52599.4866 308.9089 -87857.5162 -52417.8137 311.0383 -12032.5368 55.0455 456772.0486 -2.1253 -5.8910 SMD 847300 -15.5812 -11.0186 -3.34482 0 -0 86.7851 PRESSURE: 847300 -11126.2 -16.3877 174.809 -16.3877 -10922.9 214.017 179.754 213.702 -13371.6 GPRESSURE: 847300 889.904 -108.261 40.7541 43.8593 916.713 101.445 16.4089 -97.2256 -1311.3 PRESSAVG: 847300 703.594 -160.502 -52.1634 -160.502 716.133 -11.5363 -42.524 -5.69106 -1473.98 GPRESSAVG: 847300 706.483 -171.19 -51.9707 -154.356 716.849 -10.5782 -45.4306 -3.36811 -1469.4 ENERGY: 847300 6473.3694 12219.8053 4981.6508 240.1007 -113372.0015 1490.6058 3.2447 0.0000 35352.4949 -52610.7301 309.7366 -87963.2249 -52427.6494 310.7379 -11806.8664 165.1072 456036.6018 -18.0843 -15.3548 SMD 847400 -15.5577 -10.6162 -2.8105 0 0 -99.1801 PRESSURE: 847400 -11497.5 -354.868 104.281 -354.868 -11217 118.563 111.416 123.287 -13992 GPRESSURE: 847400 587.48 -414.783 -78.4146 -181.387 561.453 -49.6612 184.337 -244.705 -2030.13 PRESSAVG: 847400 667.876 -112.178 -9.60899 -112.178 762.575 -42.0897 -7.42287 -39.2317 -1351.44 GPRESSAVG: 847400 664.769 -102.763 -20.3003 -110.208 769.856 -41.1004 -6.31498 -47.6938 -1350.93 ENERGY: 847400 6497.7407 12322.6803 4979.2608 243.3472 -113048.8493 1237.1806 2.9620 0.0000 35219.0306 -52546.6472 308.5672 -87765.6778 -52366.7280 310.5247 -12235.4988 -293.7337 457690.6095 26.3365 27.8985 SMD 847500 -15.4957 -10.7523 -2.48343 0 0 -213.15 PRESSURE: 847500 -11173.2 31.3476 -77.537 31.3476 -10922.1 -332.388 -68.8722 -340.195 -13170.8 GPRESSURE: 847500 1013.02 -99.1076 132.087 52.4092 1117.24 -185.197 99.3935 -183.239 -935.669 PRESSAVG: 847500 563.256 -138.749 15.7518 -138.749 762.289 -115.114 25.2337 -119.324 -1330.01 GPRESSAVG: 847500 568.969 -143.436 29.0403 -148.021 764.899 -108.593 21.197 -111.248 -1326.09 ENERGY: 847500 6450.4778 12160.7078 5002.8147 238.5357 -113335.0114 1454.2919 1.9744 0.0000 35415.1334 -52611.0758 310.2854 -88026.2092 -52426.3093 310.4664 -11755.3880 398.1962 456863.1895 -1.4889 2.5933 SMD 847600 -16.0478 -10.4416 -2.93431 0 0 -56.866 PRESSURE: 847600 -11744.2 -256.73 -101.519 -256.73 -11465.3 -85.307 -94.0857 -82.9581 -12920.8 GPRESSURE: 847600 463.78 -149.703 99.9011 -181.076 450.205 6.63869 4.75661 17.5854 -1146.93 PRESSAVG: 847600 589.451 -59.5125 39.5714 -59.5125 658.259 -137.139 50.8849 -138.951 -1332.28 GPRESSAVG: 847600 593.676 -57.2262 28.3081 -61.7989 656.777 -144.614 53.1791 -139.557 -1341.3 ENERGY: 847600 6452.2786 12180.0524 5053.3375 256.4598 -113224.6286 1179.2510 2.5991 0.0000 35456.3350 -52644.3151 310.6464 -88100.6501 -52453.7980 309.9239 -12043.4453 -77.6488 457490.5579 -28.1891 -30.2829 SMD 847700 -15.7322 -10.1874 -3.26945 0 -0 59.2146 PRESSURE: 847700 -11689.4 -248.708 63.942 -248.708 -11180.1 6.04377 78.4059 4.89485 -13837.7 GPRESSURE: 847700 465.688 -190.286 141.33 -287.997 852.832 67.2562 162.485 190.773 -1434.63 PRESSAVG: 847700 656.202 -111.253 10.9399 -111.253 661.565 -36.4748 19.4505 -37.4763 -1318.63 GPRESSAVG: 847700 660.082 -110.092 13.6315 -105.311 659.985 -38.2849 12.1048 -47.5541 -1316.15 ENERGY: 847700 6422.5993 12230.5478 4996.8993 245.2788 -113372.2749 1312.5540 2.9314 0.0000 35512.1891 -52649.2752 311.1357 -88161.4643 -52459.6054 310.2897 -12235.7192 -38.7051 457448.7503 -0.2887 1.3065 SMD 847800 -15.5346 -10.5161 -3.29613 0 -0 68.1353 PRESSURE: 847800 -10812.5 138.805 214.972 138.805 -11727.5 -177.903 230.541 -166.861 -13413.5 GPRESSURE: 847800 1242.91 -22.682 141.047 86.5402 934.386 34.1898 209.198 -65.2823 -987.441 PRESSAVG: 847800 677.227 -14.9147 132.76 -14.9147 682.257 -35.1898 147.405 -30.8997 -1356.83 GPRESSAVG: 847800 667.337 -19.8284 129.823 -23.4291 680.037 -32.8242 158.464 -23.7859 -1346 ENERGY: 847800 6428.6514 12249.6744 4971.9711 243.1592 -113362.7196 1380.1451 3.9000 0.0000 35534.6257 -52550.5926 311.3323 -88085.2183 -52359.5156 310.7742 -11984.4771 396.6181 458303.4057 0.8831 0.4589 SMD 847900 -15.6024 -10.6757 -3.35879 0 -0 89.5541 PRESSURE: 847900 -11941.7 127.697 75.894 127.697 -11752 -354.703 85.8298 -347.396 -13483.5 GPRESSURE: 847900 101.004 62.724 30.8619 30.011 476.631 -71.8878 -184.428 -274.313 -1264.83 PRESSAVG: 847900 669.141 -1.98222 72.3537 -1.98222 661.66 -30.8783 86.0111 -22.8104 -1229.56 GPRESSAVG: 847900 670.114 -0.786314 81.9697 16.8308 655.77 -34.4733 82.5109 -15.9811 -1239.17 ENERGY: 847900 6487.9161 12315.8719 4983.4658 276.7687 -112913.3447 1046.7299 2.2430 0.0000 35313.6445 -52486.7048 309.3962 -87800.3493 -52297.4040 310.3550 -12392.3912 -229.0645 459154.0749 33.7460 28.9039 SMD 848000 -15.5796 -10.3291 -3.0406 0 0 -21.33 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 848000 -11051.6 177.518 54.2052 177.518 -10321.2 -139.408 67.4455 -122.436 -13012.2 GPRESSURE: 848000 1213.29 89.0443 -125.5 112.315 1377.65 61.6712 -47.3524 134.647 -779.465 PRESSAVG: 848000 598.889 101.067 -7.34932 101.067 587.973 43.237 4.71453 54.9162 -1281.52 GPRESSAVG: 848000 604.584 104.75 -12.922 84.0561 585.959 43.9548 9.71128 46.3775 -1281.51 TIMING: 848000 CPU: 19351.6, 0.0227702/step Wall: 19351.6, 0.0227702/step, 32.5867 hours remaining, 176.097656 MB of memory 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 6450.2337 12223.3647 5044.6713 253.9736 -113523.6330 1625.2606 4.3579 0.0000 35444.9316 -52476.8396 310.5464 -87921.7711 -52284.3744 310.5975 -11461.6656 603.8263 457284.7917 -31.5520 -30.3227 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 -15.238 -10.1735 -3.38926 0 -0 99.445 PRESSURE: 848100 -11473.6 252.814 410.916 252.814 -10882.9 -61.2519 417.249 -50.6122 -13300.5 GPRESSURE: 848100 521.154 84.6594 155.1 -58.0531 843.103 -15.5339 90.5948 38.2166 -1124.8 PRESSAVG: 848100 669.957 102.039 119.967 102.039 705.08 -9.97253 129.754 4.09175 -1300.36 GPRESSAVG: 848100 674.023 99.915 124.844 105.054 708.969 -13.0047 123.647 0.289059 -1307.73 ENERGY: 848100 6429.8768 12220.4076 5014.8825 248.3968 -113154.0544 1281.8070 4.5173 0.0000 35557.6236 -52396.5426 311.5338 -87954.1662 -52198.5591 311.1702 -11885.6706 79.8193 457607.1302 24.8909 25.0864 SMD 848200 -15.0687 -10.3928 -3.79627 0 -0 240.492 PRESSURE: 848200 -11674.4 101.738 291.076 101.738 -11523 210.551 305.434 210.558 -12894.9 GPRESSURE: 848200 233.655 126.647 136.251 68.2454 542.951 2.2639 29.5382 202.363 -877.196 PRESSAVG: 848200 556.561 93.8357 115.799 93.8357 714.629 -52.8932 125.712 -48.1257 -1279.91 GPRESSAVG: 848200 554.307 93.3051 116.818 90.4009 719.532 -49.6354 131.168 -47.3435 -1275.29 ENERGY: 848200 6399.8005 12312.3977 4960.6691 243.9561 -113072.4977 1261.2749 5.1449 0.0000 35529.8706 -52359.3839 311.2906 -87889.2545 -52165.0376 311.0728 -12030.7737 -33.5298 458104.1356 -2.9058 -0.4833 LDB: ============= START OF LOAD BALANCING ============== 19364.8 LDB: ============== END OF LOAD BALANCING =============== 19364.8 SMD 848300 -15.2864 -10.7504 -3.51579 0 -0 142.707 PRESSURE: 848300 -11073.8 162.249 124.753 162.249 -11102.2 -49.8284 144.502 -65.1813 -12738 GPRESSURE: 848300 891.469 -71.8092 125.653 -144.984 940.115 -69.0754 53.9535 -98.9627 -873.667 PRESSAVG: 848300 601.181 65.1099 197.38 65.1099 654.813 75.9406 217.323 69.1634 -1182.22 GPRESSAVG: 848300 596.885 66.097 185.657 72.7911 660.295 80.6228 220.441 59.2779 -1187.44 ENERGY: 848300 6482.8390 12412.3912 4986.8315 230.8429 -113071.4238 1289.6221 3.5129 0.0000 35287.7182 -52377.6660 309.1690 -87665.3842 -52198.9981 310.6372 -11638.0200 319.3055 456832.4644 24.5923 23.2454 LDB: ============= START OF LOAD BALANCING ============== 19367.1 LDB: TIME 19367.1 LOAD: AVG 1.56817 MAX 1.62198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28828 LDB: TIME 19367.1 LOAD: AVG 1.56817 MAX 1.62198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28828 LDB: ============== END OF LOAD BALANCING =============== 19367.1 SMD 848400 -15.602 -10.3103 -3.13651 0 -0 10.5983 PRESSURE: 848400 -11399.2 226.692 197.999 226.692 -11711.8 488.69 219.231 478.296 -13782.7 GPRESSURE: 848400 537.864 96.4446 305.711 87.3446 313.832 285.002 300.682 67.0515 -1704.01 PRESSAVG: 848400 655.343 51.5779 183.234 51.5779 745.386 9.08438 204.788 -2.75765 -1406.75 GPRESSAVG: 848400 656.902 51.2459 185.396 47.9733 737.958 7.89709 198.224 7.95977 -1408.36 ENERGY: 848400 6543.9688 12322.8896 4999.7349 234.5263 -112864.6963 967.7175 3.0772 0.0000 35330.9711 -52461.8109 309.5480 -87792.7820 -52273.7194 311.3252 -12297.8847 -284.1051 457230.8624 -2.0077 -4.4999 SMD 848500 -15.7689 -10.4636 -2.78659 0 0 -111.309 PRESSURE: 848500 -11532.4 73.7229 269.842 73.7229 -11731.9 -78.2088 289.45 -82.5243 -13309.3 GPRESSURE: 848500 525.691 33.4063 254.079 0.169183 433.503 -185.744 72.2016 -58.1012 -1477.88 PRESSAVG: 848500 640.312 56.6241 118.617 56.6241 584.49 -18.8195 139.044 -26.4208 -1245.37 GPRESSAVG: 848500 639.049 59.5042 120.262 59.2726 580.112 -16.7172 146.137 -25.3406 -1236.11 ENERGY: 848500 6460.7395 12322.6854 4951.0014 235.6814 -112773.9356 871.7330 1.8183 0.0000 35392.6636 -52537.6130 310.0885 -87930.2766 -52349.0744 310.6344 -12191.1888 -172.8953 456296.8056 -6.8566 -5.6501 SMD 848600 -15.6336 -10.6278 -3.20724 0 -0 34.4744 PRESSURE: 848600 -11203.3 -7.32976 369.339 -7.32976 -11277 6.67716 394.096 5.80268 -12775.3 GPRESSURE: 848600 762.917 16.1259 264.967 186.706 709.564 82.2528 164.551 170.94 -820.328 PRESSAVG: 848600 533.439 -115.799 221.839 -115.799 674.053 31.2482 243.436 30.5141 -1247.88 GPRESSAVG: 848600 534.558 -118.323 230.152 -112.084 676.311 26.7231 233.525 37.9176 -1252.16 ENERGY: 848600 6459.8341 12288.2406 4980.7501 234.6751 -113366.1619 1377.3562 3.1580 0.0000 35555.4067 -52466.7412 311.5144 -88022.1479 -52286.9942 311.0784 -11751.8574 217.3842 456106.9259 -13.4628 -13.7646 SMD 848700 -15.2795 -10.2567 -3.21582 0 -0 37.1086 PRESSURE: 848700 -10967.4 47.3378 201.185 47.3378 -11676.3 -281.471 217.9 -290.34 -13547.3 GPRESSURE: 848700 808.87 30.5188 20.6702 -9.18234 489.17 -96.1309 305.526 -93.3662 -1425.96 PRESSAVG: 848700 553.53 -40.3179 192.863 -40.3179 705.8 -17.3439 214.855 -23.4676 -1339.19 GPRESSAVG: 848700 565.126 -39.5255 181.679 -43.9977 715.269 -6.99943 221.913 -28.1547 -1338.78 ENERGY: 848700 6483.9952 12219.4837 5023.1289 249.6782 -113268.0897 1215.9586 2.4293 0.0000 35644.8871 -52428.5287 312.2983 -88073.4158 -52233.3669 311.5129 -12063.6818 -42.6402 456037.4053 -26.6216 -19.4620 SMD 848800 -15.1248 -10.3576 -3.11754 0 -0 2.61843 PRESSURE: 848800 -11830.3 -172.434 237.907 -172.434 -10978.5 -98.2606 259.287 -122.545 -13521.9 GPRESSURE: 848800 496.448 -150.012 206.994 -166.674 997.553 65.8515 250.104 -122.494 -1302.58 PRESSAVG: 848800 619.021 -53.1432 144.235 -53.1432 789.434 2.90314 164.027 -12.9059 -1467.84 GPRESSAVG: 848800 618.042 -48.6289 160.354 -56.971 783.593 -9.01914 160.999 0.143144 -1460.98 ENERGY: 848800 6590.9512 12281.6084 5057.3016 260.4863 -113162.5600 1138.5930 4.7001 0.0000 35356.4839 -52472.4356 309.7715 -87828.9195 -52290.3057 310.0447 -12110.2360 63.8075 455335.9714 -19.7958 -19.7808 SMD 848900 -15.4601 -10.5749 -3.02992 0 0 -28.1651 PRESSURE: 848900 -11802.9 415.68 187.045 415.68 -11354.5 168.812 205.209 153.733 -13776.4 GPRESSURE: 848900 586.014 7.24974 76.9733 16.8874 734.845 78.424 184.262 103.921 -1557.91 PRESSAVG: 848900 636.106 -28.5838 172.802 -28.5838 792.933 -47.6776 196.156 -69.4722 -1413.86 GPRESSAVG: 848900 622.853 -28.5707 160.561 -31.1308 792.027 -48.3328 193.532 -88.3951 -1411.82 ENERGY: 848900 6498.1258 12385.3892 4993.2538 254.8986 -113012.3251 1132.3406 2.9611 0.0000 35301.8197 -52443.5364 309.2926 -87745.3561 -52258.5010 310.2706 -12311.2652 -79.0166 456597.9468 5.0592 1.0212 SMD 849000 -15.436 -10.677 -3.14288 0 -0 10.7292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 849000 -11627.4 237.134 342.251 237.134 -11282.9 -127.995 362.309 -131.801 -13455.9 GPRESSURE: 849000 715.929 -87.055 109.035 2.88532 839.843 -203.262 222.467 -118.444 -1087.57 PRESSAVG: 849000 710.999 -38.314 76.563 -38.314 726.03 154.191 94.399 144.918 -1383.24 GPRESSAVG: 849000 717.324 -34.2689 71.5392 -36.5718 721.704 150.944 108.449 144.185 -1391.63 TIMING: 849000 CPU: 19374.4, 0.0228018/step Wall: 19374.4, 0.0228018/step, 32.6256 hours remaining, 176.097656 MB of memory 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 6526.3063 12367.9450 5045.5948 261.7251 -113221.3100 1188.6007 4.3509 0.0000 35356.9796 -52469.8074 309.7759 -87826.7870 -52281.4551 311.0111 -12122.0602 156.0682 456370.0119 17.9305 15.7982 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 -15.6154 -10.325 -3.54858 0 -0 151.317 PRESSURE: 849100 -12047.9 19.4762 202.467 19.4762 -11001.1 -29.3697 225.469 -28.7641 -13315.9 GPRESSURE: 849100 683.703 139.358 -144.579 7.39591 936.559 -181.199 -35.4948 79.4274 -1104.77 PRESSAVG: 849100 753.936 46.9964 154.392 46.9964 692.328 -3.90174 178.264 -2.4448 -1308.5 GPRESSAVG: 849100 747.283 38.9897 160.248 54.3582 690.355 11.1213 151.514 -0.624025 -1301.72 ENERGY: 849100 6404.1568 12132.6749 5045.2424 261.3650 -113482.6069 1497.1325 4.3371 0.0000 35661.5788 -52476.1194 312.4446 -88137.6982 -52280.2551 311.4207 -12121.6326 171.8315 455819.3862 45.9199 45.3066 SMD 849200 -15.7584 -10.6896 -3.3992 0 -0 99.0781 PRESSURE: 849200 -11885.3 358.768 21.105 358.768 -11603.6 465.148 42.3689 462.354 -13514.5 GPRESSURE: 849200 446.971 160.829 -69.4388 267.758 434.819 494.978 -155.687 544.571 -1411.91 PRESSAVG: 849200 640.479 -1.25 47.6672 -1.25 774.08 63.1399 66.4767 61.9741 -1397.59 GPRESSAVG: 849200 644.68 15.1065 51.3278 -11.4413 782.301 49.8889 85.0888 58.6048 -1402.2 ENERGY: 849200 6519.0109 12276.6567 5071.6374 245.2025 -113218.5984 1255.0286 3.3436 0.0000 35360.3940 -52487.3248 309.8058 -87847.7188 -52299.0351 310.8856 -12334.4577 -176.7059 456180.4564 5.6579 8.2607 SMD 849300 -16.2853 -10.4214 -3.12149 0 -0 2.255 PRESSURE: 849300 -11567.7 241.928 67.0379 241.928 -11010.8 -576.096 94.3511 -569.624 -13268 GPRESSURE: 849300 631.73 118.249 84.2903 153.689 886.223 -268.166 300.336 -225.028 -1226.86 PRESSAVG: 849300 558.341 39.0539 79.8917 39.0539 689.634 -60.9919 103.071 -59.072 -1279.22 GPRESSAVG: 849300 554.418 20.7169 74.3174 46.6071 696.167 -59.0928 104.666 -54.8115 -1276.92 ENERGY: 849300 6511.1753 12279.6127 4994.8376 269.4345 -112910.0097 962.7225 3.6127 0.0000 35318.0106 -52570.6039 309.4344 -87888.6145 -52382.5184 310.5423 -11948.8191 97.0308 456118.9658 -10.4156 -8.7784 SMD 849400 -15.7457 -10.2233 -2.88224 0 0 -81.2068 PRESSURE: 849400 -11915.8 -61.582 84.8686 -61.582 -11658.4 141.817 103.789 142.773 -13204 GPRESSURE: 849400 274.983 3.91565 35.514 -103.099 681.011 304 173.015 231.995 -1282.6 PRESSAVG: 849400 648.714 -22.3628 80.8447 -22.3628 632.549 33.095 103.486 39.2462 -1223.21 GPRESSAVG: 849400 650.729 -14.9127 83.0999 -21.1167 628.081 34.3349 96.7496 36.7075 -1224.79 ENERGY: 849400 6494.2601 12276.0654 5059.2632 250.4928 -113298.0570 1212.2759 1.7928 0.0000 35453.2518 -52550.6551 310.6193 -88003.9069 -52356.6231 310.7153 -12259.4026 -108.8691 455667.7470 19.3519 18.0060 SMD 849500 -15.6697 -10.1971 -2.96506 0 0 -52.7833 PRESSURE: 849500 -11437.1 -203.836 -40.8033 -203.836 -11655.7 140.66 -15.3726 140.167 -13837.4 GPRESSURE: 849500 801.876 28.4398 -155.152 -109.056 707.895 88.7157 -88.9205 103.839 -1777.87 PRESSAVG: 849500 563.315 -25.4814 52.5201 -25.4814 683.572 74.4848 75.1204 76.3551 -1334.7 GPRESSAVG: 849500 564.155 -27.3404 44.3831 -14.1529 677.557 76.5917 77.8714 75.9918 -1330.29 ENERGY: 849500 6470.2403 12175.5534 5066.9959 265.0235 -113435.8471 1215.3016 2.3019 0.0000 35588.0417 -52652.3887 311.8003 -88240.4305 -52460.6749 311.7476 -12310.0844 -89.3660 455719.8701 -29.2696 -29.5254 SMD 849600 -15.7863 -10.1688 -3.51291 0 -0 137.189 PRESSURE: 849600 -11408.1 277.849 55.8747 277.849 -11801.1 154.717 73.8424 148.697 -13879.7 GPRESSURE: 849600 720.269 176.926 29.4176 47.7923 594.462 39.8908 90.7557 167.834 -1758.08 PRESSAVG: 849600 678.658 8.49646 87.3717 8.49646 659.465 21.5345 110.243 14.2717 -1330.11 GPRESSAVG: 849600 678.422 7.5708 88.9379 -12.175 661.629 27.2039 114.781 13.5309 -1328 ENERGY: 849600 6539.8800 12163.5899 5010.9211 256.0835 -113154.8350 924.5083 1.8817 0.0000 35484.0358 -52773.9348 310.8891 -88257.9705 -52584.3689 310.5511 -12362.9507 -147.7823 454663.4803 2.6704 4.0168 SMD 849700 -15.3846 -10.5906 -3.62421 0 -0 175.507 PRESSURE: 849700 -11499.2 102.862 453.875 102.862 -11619.3 402.82 462.176 407.398 -13467 GPRESSURE: 849700 670.112 135.53 428.103 21.1793 964.092 225.635 350.636 72.2701 -1249.9 PRESSAVG: 849700 752.791 59.3741 26.7434 59.3741 623.034 85.6255 41.0883 85.3899 -1348.77 GPRESSAVG: 849700 752.835 64.478 33.3973 69.7982 620.782 88.6373 26.8819 83.8051 -1346.68 ENERGY: 849700 6428.5179 12264.6606 5044.4109 265.4404 -113363.5010 1116.0219 1.0103 0.0000 35521.1605 -52722.2786 311.2143 -88243.4390 -52530.5024 311.0528 -12195.1769 128.1028 453801.2924 9.0199 8.9792 SMD 849800 -15.3237 -10.695 -3.2498 0 -0 45.0915 PRESSURE: 849800 -11142.6 297.073 253.278 297.073 -11358.1 -47.7821 266.241 -42.3002 -13041.2 GPRESSURE: 849800 1247.1 194.755 80.773 148.493 945.853 89.8685 298.302 -86.0459 -969.642 PRESSAVG: 849800 755.093 137.355 178.854 137.355 527.746 116.542 191.64 120.303 -1239.03 GPRESSAVG: 849800 754.697 127.461 171.949 133.125 527.523 107.903 202.297 129.729 -1247.56 ENERGY: 849800 6473.4136 12218.6363 5023.0693 249.7563 -113360.5349 1255.4809 1.3968 0.0000 35356.8448 -52781.9367 309.7747 -88138.7816 -52592.9945 310.3642 -11847.2880 407.7714 454443.9601 14.6038 11.5548 SMD 849900 -15.6165 -10.0162 -3.05964 0 0 -21.3174 PRESSURE: 849900 -11490 596.549 408.622 596.549 -12225.7 48.8039 428.974 55.8957 -13870.1 GPRESSURE: 849900 521.712 262.844 174.473 435.768 -145.964 47.0725 258.672 18.3268 -1727.38 PRESSAVG: 849900 767.003 246.238 190.335 246.238 474.169 120.217 205.13 125.1 -1189.9 GPRESSAVG: 849900 764.675 247.182 189.049 244.629 482.407 121.49 197.415 119.107 -1185.72 ENERGY: 849900 6425.9745 12230.9666 5084.1567 251.0862 -112977.3299 849.2745 2.0832 0.0000 35313.9942 -52819.7941 309.3993 -88133.7883 -52625.5239 310.4264 -12528.5856 -450.5438 455288.1125 17.0893 20.4556 SMDTITLE: TS CURRENT_POSITION FORCE SMD 850000 -16.4579 -9.86591 -2.5873 0 0 -185.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 850000 -11231.4 460.22 132.345 460.22 -11735.5 480.098 149.781 488.014 -13179.7 GPRESSURE: 850000 913.457 199.253 32.7608 222.194 464.171 88.668 47.9 434.755 -943.941 PRESSAVG: 850000 751.295 185.224 158.732 185.224 574.551 181.438 179.297 192.533 -1304.53 GPRESSAVG: 850000 756.613 177.128 162.348 195.756 566.468 174.342 188.431 186.862 -1309.34 TIMING: 850000 CPU: 19397.1, 0.0226797/step Wall: 19397.1, 0.0226797/step, 32.4446 hours remaining, 176.097656 MB of memory 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 6426.8462 12299.9329 4977.5607 239.9794 -113475.9962 1269.0735 1.9055 0.0000 35376.5311 -52884.1669 309.9472 -88260.6981 -52690.9403 309.6896 -12048.8565 144.5623 453760.8965 7.1051 4.5807 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 -16.1383 -10.0322 -2.52183 0 0 -208.842 PRESSURE: 850100 -11406 547.284 -248.209 547.284 -12110.6 -33.4224 -225.956 -21.5025 -13467.7 GPRESSURE: 850100 700.212 438.053 -204.771 317.62 163.813 -102.141 -100.873 -33.9104 -1355.78 PRESSAVG: 850100 772.757 141.542 39.9272 141.542 538.435 32.7492 61.7174 44.932 -1357.28 GPRESSAVG: 850100 774.315 149.965 48.7261 134.734 540.459 36.9556 61.8119 50.5232 -1359.62 ENERGY: 850100 6395.6419 12238.7549 4967.9264 231.1487 -113241.5243 925.3011 2.2072 0.0000 35477.1263 -53003.4178 310.8285 -88480.5441 -52805.3551 309.8812 -12328.1163 -163.9179 454581.7841 -15.3631 -14.9491 SMD 850200 -15.6171 -9.93271 -3.11883 0 0 -1.79532 PRESSURE: 850200 -11603 15.4003 163.903 15.4003 -11487.4 438.34 181.946 447.238 -13811.5 GPRESSURE: 850200 746.77 62.261 72.4721 -149.454 613.134 368.047 127.25 280.66 -1722.76 PRESSAVG: 850200 668.534 155.084 34.7868 155.084 625.067 -30.5331 54.2508 -19.123 -1353.08 GPRESSAVG: 850200 666.71 155.824 28.7913 149.854 634.079 -27.8738 54.6645 -11.197 -1358.21 ENERGY: 850200 6385.6950 12284.7377 5024.1823 248.8284 -113361.1280 1033.9024 2.2499 0.0000 35342.8804 -53038.6517 309.6523 -88381.5322 -52849.1734 309.6200 -12300.6101 -120.9503 454885.5608 -19.8276 -19.1407 SMD 850300 -15.5612 -10.7173 -3.46645 0 -0 118.617 PRESSURE: 850300 -11927.6 145.054 -84.0257 145.054 -11676.5 488.714 -76.9362 495.636 -13009.2 GPRESSURE: 850300 367.75 46.5274 -59.1976 18.7253 761.276 124.622 56.3893 212.032 -1103.99 PRESSAVG: 850300 650.719 77.6186 109.93 77.6186 697.869 29.2418 122.623 35.7372 -1327.75 GPRESSAVG: 850300 648.886 80.5804 116.131 69.6461 700.172 26.8826 116.293 32.059 -1323.03 ENERGY: 850300 6419.8382 12341.4665 5038.7636 245.3135 -113757.9942 1439.0866 1.3647 0.0000 35223.2009 -53048.9601 308.6038 -88272.1610 -52861.6551 309.6954 -12204.4362 8.3466 454068.0990 6.9465 8.6747 SMD 850400 -15.6996 -10.1829 -3.12406 0 0 -0.675115 PRESSURE: 850400 -11951.5 -66.5177 -329.352 -66.5177 -11885 179.745 -318.358 188.233 -12884.1 GPRESSURE: 850400 492.354 -108.253 -94.1796 40.0362 795.548 -187.416 -68.745 -18.3992 -887.418 PRESSAVG: 850400 568.707 30.6918 -13.7971 30.6918 654.559 15.4545 -5.32287 26.6328 -1129.83 GPRESSAVG: 850400 577.79 14.9972 -6.56687 43.0779 640.707 17.695 -12.1341 25.6368 -1129.66 ENERGY: 850400 6400.3041 12230.8113 5001.3210 276.8560 -113640.5752 1153.8525 2.6584 0.0000 35394.1268 -53180.6452 310.1013 -88574.7720 -52993.6917 309.7463 -12240.2157 133.4945 454616.3332 31.1447 29.6134 SMD 850500 -15.9582 -10.3269 -3.21931 0 -0 32.0675 PRESSURE: 850500 -11937 286.593 -101.615 286.593 -11369.8 -285.205 -93.2404 -281.957 -12855.7 GPRESSURE: 850500 215.623 227.298 -42.4506 183.261 811.412 -41.8439 -77.8617 -341.797 -1196.43 PRESSAVG: 850500 585.22 38.6005 -0.376462 38.6005 578.17 -145.03 8.70445 -143.205 -1238.15 GPRESSAVG: 850500 574.652 56.4849 -6.84356 27.4137 579.787 -133.104 8.85705 -145.423 -1233.42 ENERGY: 850500 6395.1864 12200.8261 5023.6621 245.7271 -113349.9511 1106.7818 1.7802 0.0000 35093.3770 -53282.6104 307.4663 -88375.9875 -53094.4600 309.4273 -12054.1779 -56.4653 455827.2951 -24.9203 -26.3264 SMD 850600 -16.1504 -10.4834 -3.37586 0 -0 86.105 PRESSURE: 850600 -12139.3 266.023 -220.519 266.023 -11833.9 -66.9865 -209.886 -72.6671 -13732.8 GPRESSURE: 850600 257.917 142.153 -269.073 306.996 200.851 106.601 -163.811 -24.0794 -1746.88 PRESSAVG: 850600 536.329 26.6196 -6.5917 26.6196 764.322 -23.925 2.41515 -26.6808 -1222.86 GPRESSAVG: 850600 535.904 26.7202 1.92585 35.2297 765.131 -33.1322 3.13473 -20.4681 -1221.07 ENERGY: 850600 6443.2490 12267.7942 5010.9392 233.3717 -113556.4335 1214.2793 1.8601 0.0000 35177.2676 -53207.6724 308.2013 -88384.9400 -53017.3511 308.7332 -12568.6806 -429.3720 455383.7815 25.9299 26.6550 SMD 850700 -16.3205 -10.2439 -2.96336 0 0 -57.5429 PRESSURE: 850700 -11787.4 60.9516 115.291 60.9516 -12172 102.795 128.418 99.047 -13598.5 GPRESSURE: 850700 435.555 182.26 25.2119 79.3694 144.734 60.6359 130.748 -12.5229 -1417.71 PRESSAVG: 850700 536.244 5.68191 32.299 5.68191 640.342 -40.3366 46.5075 -43.4946 -1218.35 GPRESSAVG: 850700 537.756 1.6998 16.3123 2.91275 643.33 -44.4152 42.312 -43.7735 -1224.63 ENERGY: 850700 6430.0078 12237.0607 4961.4102 267.1516 -113548.2483 1161.2470 2.9572 0.0000 35337.6130 -53150.8007 309.6062 -88488.4137 -52966.6635 308.9366 -12519.3315 -279.1412 454975.1582 -13.9210 -14.5153 SMD 850800 -15.9536 -10.3023 -2.78149 0 0 -121.069 PRESSURE: 850800 -11379.6 -69.2936 -263.215 -69.2936 -11249.3 -329.053 -247.992 -347.714 -13222.3 GPRESSURE: 850800 738.52 -2.94205 131.141 62.3518 698.055 -60.2311 -30.6431 -409.138 -1053.95 PRESSAVG: 850800 708.364 -2.07806 -74.8103 -2.07806 616.456 -29.2024 -61.056 -40.6083 -1281.07 GPRESSAVG: 850800 706.443 -0.128128 -77.4257 -0.465609 619.249 -27.637 -54.2713 -47.4011 -1275.04 ENERGY: 850800 6471.6229 12255.4480 5011.5918 260.0586 -113652.4661 1426.3326 2.8159 0.0000 35054.7375 -53169.8588 307.1278 -88224.5963 -52986.9241 308.9687 -11950.4233 127.5400 453789.2517 14.5823 16.8839 SMD 850900 -15.9889 -9.95167 -3.14082 0 -0 3.41095 PRESSURE: 850900 -11403.5 -121.39 -163.195 -121.39 -11674.2 -84.5518 -157.815 -96.8356 -13598.6 GPRESSURE: 850900 870.122 -79.0471 123.458 -126.234 881.786 112.608 -113.791 -84.5182 -1062.44 PRESSAVG: 850900 598.945 -9.50411 9.9894 -9.50411 689.136 28.4329 20.8495 10.4128 -1308.71 GPRESSAVG: 850900 601.855 -9.49114 18.9166 -7.43641 689.762 20.1046 19.8668 10.5415 -1304.88 ENERGY: 850900 6487.4355 12172.7698 5038.3083 244.2137 -113762.6803 1317.7634 1.4601 0.0000 35221.0292 -53279.7003 308.5848 -88500.7295 -53099.5585 309.3842 -12225.4445 229.8221 454021.5726 -6.8748 -4.4201 SMD 851000 -15.6352 -9.9693 -2.87211 0 0 -90.2855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 851000 -12016.8 104.324 -274.605 104.324 -12276.3 68.1223 -264.619 59.241 -13885.8 GPRESSURE: 851000 348.889 -91.2591 -262.412 214.927 659.189 44.6038 -314.966 80.8721 -1456.85 PRESSAVG: 851000 727.711 -34.0552 101.17 -34.0552 442.06 56.4576 109.05 45.7514 -1218.93 GPRESSAVG: 851000 735.68 -36.7587 96.0496 -31.1514 446.208 75.2568 105.637 43.6907 -1226.65 TIMING: 851000 CPU: 19419.8, 0.0227476/step Wall: 19419.8, 0.0227476/step, 32.5353 hours remaining, 176.097656 MB of memory 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 6491.8443 12107.4776 5044.6026 253.8156 -113722.6870 1172.5761 3.9314 0.0000 35324.9592 -53323.4802 309.4953 -88648.4395 -53134.0269 308.5713 -12726.2935 -149.5903 454182.8754 -16.3848 -14.9195 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 -15.5786 -10.0205 -3.12128 0 0 -4.06974 PRESSURE: 851100 -11647.3 -497.981 -53.9807 -497.981 -12032.4 -62.9545 -43.2201 -70.2544 -13292.6 GPRESSURE: 851100 766.858 -295.935 -91.6732 -306.065 617.182 -102.926 -78.4683 -218.914 -1114.07 PRESSAVG: 851100 699.118 -142.546 -23.8376 -142.546 580.456 -87.9636 -12.775 -93.9568 -1184.9 GPRESSAVG: 851100 686.185 -139.361 -30.5271 -145.891 571.825 -94.8671 -5.68357 -90.4163 -1181.72 ENERGY: 851100 6307.3220 12208.0195 5052.1211 264.0446 -113766.8828 1292.8971 3.5159 0.0000 35309.6546 -53329.3080 309.3612 -88638.9626 -53135.6196 309.5620 -12324.1298 89.9896 453960.0966 31.5569 25.4316 SMD 851200 -16.0351 -10.5076 -3.42816 0 -0 102.19 PRESSURE: 851200 -11654 -386.403 50.1769 -386.403 -11158.3 118.503 65.0524 103.184 -13097.3 GPRESSURE: 851200 835.316 -235.642 154.106 -17.0921 1043.11 142.18 130.028 73.4939 -885.876 PRESSAVG: 851200 645.696 -81.7826 28.786 -81.7826 566.628 53.726 41.6973 40.7955 -1167.96 GPRESSAVG: 851200 646.734 -71.977 40.224 -81.2419 560.862 48.8367 32.0951 38.7584 -1177.77 ENERGY: 851200 6344.7563 12216.9940 4984.7409 248.3369 -113582.5729 1308.6390 2.9126 0.0000 35132.6949 -53343.4984 307.8108 -88476.1933 -53150.8463 307.8624 -11969.8901 330.8492 453502.5034 14.7881 9.9435 SMD 851300 -15.8828 -11.0738 -3.89327 0 -0 263.418 PRESSURE: 851300 -10905.6 -199.43 -113.432 -199.43 -12001.4 -77.6224 -101.597 -93.716 -13487.3 GPRESSURE: 851300 1047.92 -128.482 185.386 -229.182 413.948 67.4841 152.062 78.2592 -1299.61 PRESSAVG: 851300 803.629 -125.817 -13.0499 -125.817 518.07 -50.9893 -1.55805 -64.7708 -1275.8 GPRESSAVG: 851300 796.321 -137.183 -7.94254 -108.919 514.614 -49.0934 6.63124 -62.5797 -1260.01 ENERGY: 851300 6459.3743 12093.8911 5082.8127 235.0522 -113652.6166 1213.1222 3.2708 0.0000 35209.1804 -53355.9128 308.4809 -88565.0933 -53166.8343 308.2420 -12131.4536 54.0873 453770.8865 15.3004 16.9736 SMD 851400 -15.5128 -10.6594 -3.80352 0 -0 231.893 PRESSURE: 851400 -11007.6 119.434 -231.227 119.434 -11659.9 -221.754 -212.489 -240.674 -13113 GPRESSURE: 851400 988.461 309.551 -10.9353 92.9459 600.465 -93.3269 -92.5899 -46.0529 -1305.34 PRESSAVG: 851400 751.184 -85.331 137.174 -85.331 546.501 -139.642 153.097 -157.822 -1264.83 GPRESSAVG: 851400 762.577 -85.1839 131.243 -101.599 559.31 -134.124 153.682 -154.233 -1271.6 ENERGY: 851400 6447.4286 12185.0311 5013.1119 243.4387 -113654.3857 1271.0253 3.5519 0.0000 35203.9353 -53286.8628 308.4350 -88490.7981 -53095.7322 308.1243 -11926.8298 94.5290 454939.2389 10.9501 16.7631 SMD 851500 -15.0148 -10.5132 -3.32555 0 -0 65.5001 PRESSURE: 851500 -11607.7 200.021 -141.708 200.021 -11636.1 -331.705 -132.424 -342.975 -13439.8 GPRESSURE: 851500 450.749 164.965 106.895 201.157 394.815 -210.712 197.777 -124.249 -1283.36 PRESSAVG: 851500 697.075 38.5702 -69.5656 38.5702 475.283 -3.71806 -54.9772 -19.7564 -1283.54 GPRESSAVG: 851500 694.227 25.8281 -73.625 55.1469 469.338 -13.5654 -43.1515 -21.0396 -1276.43 ENERGY: 851500 6402.3244 12248.3942 4951.1132 224.4401 -113295.1221 983.7097 2.0448 0.0000 35212.1398 -53270.9560 308.5069 -88483.0958 -53082.3182 309.0246 -12227.8562 -145.9333 455894.0775 -37.0593 -37.6202 SMD 851600 -15.3071 -10.4346 -2.76747 0 0 -128.719 PRESSURE: 851600 -11927.2 -261.695 -322.871 -261.695 -11876.1 -229.629 -302.716 -229.768 -13918.6 GPRESSURE: 851600 397.892 -27.7952 129.348 -36.6976 393.449 -191.16 53.0935 -48.9402 -1632.33 PRESSAVG: 851600 725.483 -64.5073 -82.2858 -64.5073 534.97 -33.2238 -66.6328 -38.9368 -1263.66 GPRESSAVG: 851600 728.694 -45.6772 -76.0947 -79.5441 538.539 -37.4805 -78.6936 -33.8968 -1267.39 ENERGY: 851600 6424.8963 12338.6441 4993.2219 242.4719 -113593.1723 1140.2897 1.9460 0.0000 35083.9520 -53367.7504 307.3838 -88451.7024 -53180.2992 308.8921 -12573.9790 -280.3292 455400.2215 -1.0700 -0.0513 SMD 851700 -15.7971 -9.73293 -2.83875 0 0 -104.307 PRESSURE: 851700 -11926.3 -131.141 -14.9004 -131.141 -11611.4 13.958 -5.45698 5.57795 -13859.6 GPRESSURE: 851700 463.504 -19.4275 -17.5317 -185.326 448.146 88.7558 63.4775 215.089 -1521.99 PRESSAVG: 851700 648.296 -86.6574 -39.168 -86.6574 514.101 35.426 -24.216 31.2403 -1228.21 GPRESSAVG: 851700 653.922 -87.8755 -42.3966 -81.9404 513.913 41.7768 -29.4143 26.8657 -1228.61 ENERGY: 851700 6378.7261 12244.3705 4985.1243 245.3395 -113373.2286 1074.3578 1.1421 0.0000 35167.5234 -53276.6450 308.1160 -88444.1684 -53083.2011 308.1939 -12465.7787 -203.4471 455777.2183 -21.9383 -20.2569 SMD 851800 -15.8433 -9.89026 -2.94694 0 0 -67.069 PRESSURE: 851800 -12146.7 -154.732 361.269 -154.732 -11435.4 15.1607 377.461 14.3679 -13627 GPRESSURE: 851800 440.242 -33.1844 253.005 -24.1837 764.074 -19.6744 160.945 266.882 -1658.94 PRESSAVG: 851800 734.319 0.356981 -72.1139 0.356981 648.258 -46.898 -59.8238 -51.0135 -1331.65 GPRESSAVG: 851800 722.49 -1.06316 -75.2244 -8.65815 648.052 -43.9881 -54.4055 -55.4209 -1336.99 ENERGY: 851800 6479.8721 12422.2326 4975.2643 244.5788 -113425.8902 1057.6997 0.8628 0.0000 34940.3803 -53304.9996 306.1259 -88245.3799 -53118.7911 307.9533 -12403.0419 -151.5420 455964.7655 16.9739 11.1855 SMD 851900 -15.5113 -10.443 -3.46989 0 -0 114.256 PRESSURE: 851900 -11832.6 -98.6828 -70.4221 -98.6828 -11626.6 -59.1043 -64.4095 -59.8197 -13281.8 GPRESSURE: 851900 635.406 -65.6772 -71.6307 -91.0623 478.112 -25.4631 -97.0447 -21.9113 -1465.68 PRESSAVG: 851900 610.471 -43.9523 11.6367 -43.9523 538.749 -44.0161 27.678 -42.9583 -1203.59 GPRESSAVG: 851900 619.514 -39.3522 13.8169 -56.9631 545.397 -48.41 14.8203 -36.1283 -1212.62 ENERGY: 851900 6423.8094 12198.0630 5058.0471 254.6151 -113414.6239 1064.4168 0.4738 0.0000 35203.7173 -53211.4814 308.4331 -88415.1987 -53021.9369 308.0325 -12247.0173 -117.3872 455966.4629 -18.1249 -15.9018 SMD 852000 -15.0368 -9.99999 -3.19695 0 -0 19.0889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 852000 -11693.3 -175.878 155.315 -175.878 -11525.8 -115.099 163.928 -121.614 -13544 GPRESSURE: 852000 615.162 -115.588 62.2346 -65.755 512.142 121.233 124.489 5.69628 -1399.6 PRESSAVG: 852000 609.127 -123.459 -98.6672 -123.459 675.159 11.3935 -95.1607 7.80288 -1250.91 GPRESSAVG: 852000 613.165 -129.979 -101.364 -111.998 668.534 12.5864 -70.7391 6.81347 -1242.27 TIMING: 852000 CPU: 19442.7, 0.0228793/step Wall: 19442.7, 0.0228793/step, 32.7174 hours remaining, 176.097656 MB of memory 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 6473.0772 12252.7481 4975.2997 245.7128 -113231.8701 1098.4756 0.4662 0.0000 34991.2647 -53194.8257 306.5717 -88186.0904 -53012.6848 308.4300 -12254.3409 -90.7670 456267.7507 11.1256 13.1418 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 -14.8831 -9.83584 -3.08595 0 0 -19.8192 PRESSURE: 852100 -11713.9 -15.6449 -203.061 -15.6449 -11876 -371.509 -199.611 -388.256 -13654.6 GPRESSURE: 852100 823.006 -119.547 -175.728 -173.397 833.196 -154.197 -258.236 -179.479 -1315.61 PRESSAVG: 852100 666.891 -117.785 -77.4347 -117.785 486.727 -93.3094 -71.7916 -104.713 -1274.47 GPRESSAVG: 852100 659.143 -119.968 -71.0825 -106.982 490.336 -97.1461 -76.6479 -111.891 -1276.81 ENERGY: 852100 6446.0216 12226.4353 4971.4624 245.0234 -113341.4881 1200.6464 1.7162 0.0000 35053.5286 -53196.6542 307.1172 -88250.1828 -53008.7519 308.1374 -12414.8448 113.5323 456433.1388 -40.2825 -42.4441 SMD 852200 -15.3789 -9.87656 -3.22746 0 -0 28.9947 PRESSURE: 852200 -10967 -156.827 -31.6408 -156.827 -11736.1 -200.013 -28.1627 -205.763 -13271.9 GPRESSURE: 852200 1107.83 -179.972 11.7325 -192.321 664.227 -43.2065 5.00807 26.5385 -1188.12 PRESSAVG: 852200 758.685 -46.3778 22.2492 -46.3778 616.997 -147.803 24.2326 -157.245 -1252.04 GPRESSAVG: 852200 748.756 -41.799 22.5723 -49.723 618.48 -143.774 22.3444 -153.499 -1245.6 ENERGY: 852200 6430.5880 12190.4714 4990.0687 255.6910 -113453.4403 1393.0934 1.4703 0.0000 35040.7356 -53151.3217 307.0051 -88192.0574 -52964.8706 308.9363 -11991.6349 194.6425 456352.3743 41.2139 40.5449 LDB: ============= START OF LOAD BALANCING ============== 19456 LDB: ============== END OF LOAD BALANCING =============== 19456 SMD 852300 -15.7759 -9.80664 -3.18388 0 -0 13.5056 PRESSURE: 852300 -11659.3 6.22472 -120.733 6.22472 -11274.5 42.4502 -110.594 41.3121 -13020.4 GPRESSURE: 852300 432.419 44.5418 105.267 -44.7441 847.403 -3.25883 -193.005 -175.348 -957.213 PRESSAVG: 852300 596.637 -4.196 84.4135 -4.196 643.242 -132.639 93.1134 -134.916 -1373.32 GPRESSAVG: 852300 600.831 -6.23638 82.0633 -7.5102 641.529 -135.368 94.1708 -146.524 -1381.92 ENERGY: 852300 6453.5520 12278.7239 4995.2265 234.0566 -113538.2594 1325.3393 1.2452 0.0000 35221.4467 -53028.6692 308.5884 -88250.1159 -52843.0253 309.2695 -11984.7336 107.5362 456396.0754 -44.4795 -46.5210 LDB: ============= START OF LOAD BALANCING ============== 19458.3 LDB: TIME 19458.3 LOAD: AVG 1.56846 MAX 1.60427 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28785 LDB: TIME 19458.3 LOAD: AVG 1.56846 MAX 1.60427 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28785 LDB: ============== END OF LOAD BALANCING =============== 19458.3 SMD 852400 -15.526 -10.3703 -2.84441 0 0 -104.772 PRESSURE: 852400 -11421.5 -298.961 -277.198 -298.961 -11718.4 -140.001 -270.731 -148.497 -13633.4 GPRESSURE: 852400 763.359 -204.031 -74.8803 -354.448 598.495 -27.6885 -84.6495 -314.18 -1320.66 PRESSAVG: 852400 624.659 36.9787 19.177 36.9787 699.379 -87.1208 27.4555 -94.3866 -1280.61 GPRESSAVG: 852400 632.342 26.1304 24.465 38.1249 693.442 -87.204 18.614 -82.9057 -1266.22 ENERGY: 852400 6493.9289 12203.3172 5031.0302 225.6881 -113538.9076 1228.5429 0.5421 0.0000 35289.4215 -53066.4365 309.1840 -88355.8581 -52878.9707 309.1475 -12257.7718 13.7320 455769.8164 14.4768 19.8549 SMD 852500 -15.7854 -9.93947 -3.26154 0 -0 39.7904 PRESSURE: 852500 -11386.9 -477.754 -100.054 -477.754 -11645.6 -13.3389 -82.0855 -17.8297 -13289.4 GPRESSURE: 852500 566.809 -240.602 -36.1211 -321.929 565.283 -77.8318 -49.936 -120.194 -1429.28 PRESSAVG: 852500 620.966 -111.453 -1.5429 -111.453 668.377 -71.2189 8.87162 -78.9836 -1255.27 GPRESSAVG: 852500 608.928 -103.077 -8.09934 -115.277 675.473 -67.1872 7.70135 -76.24 -1258.69 ENERGY: 852500 6388.2870 12169.2645 5006.3018 240.6752 -113258.6928 1090.1265 1.5033 0.0000 35334.1852 -53028.3492 309.5762 -88362.5344 -52832.0774 309.7108 -12107.2750 -99.0630 456473.0672 11.3582 8.5705 SMD 852600 -16.1833 -10.3611 -3.52486 0 -0 130.919 PRESSURE: 852600 -11372.9 -367.718 90.3508 -367.718 -11327.2 -50.0019 104.874 -50.1262 -13887.7 GPRESSURE: 852600 764.001 -77.2569 4.19675 -247.006 745.473 -180.313 37.7057 -267.405 -1493.26 PRESSAVG: 852600 731.69 -76.5956 40.2502 -76.5956 730.075 -20.2245 58.233 -22.4195 -1434.53 GPRESSAVG: 852600 738.274 -75.7095 45.0043 -75.0798 726.668 -27.497 60.5116 -31.3709 -1437.13 ENERGY: 852600 6487.0866 12256.8351 5003.6440 249.8207 -113390.2282 1084.1170 2.4193 0.0000 35346.9284 -52959.3770 309.6878 -88306.3055 -52774.3786 309.6730 -12195.9032 5.4056 455971.2873 9.0788 9.2694 SMD 852700 -16.0765 -10.3578 -3.26636 0 -0 40.77 PRESSURE: 852700 -11822.4 -265.697 -122.88 -265.697 -11754 -113.097 -106.646 -122.745 -14195.6 GPRESSURE: 852700 674.827 -25.2202 -100.531 -324.159 510.132 -158.51 -161.566 -4.24968 -1675.6 PRESSAVG: 852700 643.903 -90.3405 51.2878 -90.3405 742.456 -76.0288 66.9179 -82.9066 -1386.86 GPRESSAVG: 852700 649.267 -88.9863 57.8548 -91.7589 743.603 -73.6523 65.2241 -76.2778 -1379.55 ENERGY: 852700 6575.0263 12118.2934 5012.2952 255.2431 -113434.4024 1267.0580 3.0447 0.0000 35264.9880 -52938.4536 308.9699 -88203.4416 -52765.0184 309.8796 -12590.6754 -163.5468 455503.3872 -0.1678 4.4404 SMD 852800 -16.0243 -9.99186 -3.15697 0 -0 2.42078 PRESSURE: 852800 -11813.9 0.340176 15.6943 0.340176 -11431.9 -34.4859 35.418 -39.1129 -13840 GPRESSURE: 852800 645.698 -23.6929 88.1673 -12.1846 798.117 -61.8944 -0.786867 57.3253 -1332.6 PRESSAVG: 852800 580.952 -9.82889 54.7348 -9.82889 753.504 -62.8231 71.9091 -69.4266 -1339.96 GPRESSAVG: 852800 580.512 -15.1566 54.2973 3.40042 747.659 -65.754 81.9182 -68.7188 -1343.63 ENERGY: 852800 6343.8153 12396.8655 4995.1344 253.4483 -113430.1861 1218.8206 1.8593 0.0000 35276.7791 -52943.4635 309.0732 -88220.2426 -52758.8525 309.7264 -12361.9369 37.0711 454337.3403 -1.8348 -5.1532 SMD 852900 -15.8439 -10.1471 -3.62019 0 -0 162.993 PRESSURE: 852900 -11652.7 -9.37045 -386.676 -9.37045 -11283.7 -170.64 -367.495 -184.322 -14169.3 GPRESSURE: 852900 751.371 206.366 -220.415 -80.7334 799.455 -61.7851 58.9194 -71.0355 -1647.51 PRESSAVG: 852900 648.749 -17.0514 -69.8256 -17.0514 825.175 6.66631 -47.3385 -2.04256 -1447.85 GPRESSAVG: 852900 647.304 -18.464 -74.0674 -23.5789 823.176 15.8326 -41.3015 -3.05093 -1450.9 ENERGY: 852900 6529.7410 12214.1488 5074.1041 246.5123 -113452.4428 1158.1911 1.9443 0.0000 35260.3122 -52967.4889 308.9289 -88227.8012 -52775.5218 310.2463 -12368.5583 -32.2290 454085.3392 8.6927 6.5260 SMD 853000 -15.6013 -10.5244 -3.73229 0 -0 201.59 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 853000 -11591.7 -210.824 147.058 -210.824 -11176.2 -77.9914 169.224 -94.1999 -13311.1 GPRESSURE: 853000 744.819 -103.813 286.655 -46.1696 763.217 -95.0993 242.966 -50.6821 -1072.4 PRESSAVG: 853000 655.777 22.0864 50.9141 22.0864 759.69 -63.4326 73.4206 -81.9837 -1527.47 GPRESSAVG: 853000 654.9 35.7551 38.4772 9.68195 761.907 -58.416 71.583 -76.2837 -1525.66 TIMING: 853000 CPU: 19465.6, 0.0229286/step Wall: 19465.6, 0.0229286/step, 32.7815 hours remaining, 176.097656 MB of memory 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 6528.2223 12133.6448 5019.1340 231.4534 -113258.3535 1109.4232 3.6462 0.0000 35243.1372 -52989.6926 308.7784 -88232.8298 -52805.2890 309.1436 -12026.3568 145.2128 454772.7906 -37.3347 -36.2828 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 -15.5832 -10.4766 -3.25565 0 -0 35.6597 PRESSURE: 853100 -11111.5 -136.801 -314.068 -136.801 -11124.7 206.537 -295.226 200.319 -13098.1 GPRESSURE: 853100 834.814 121.289 -218.224 8.53264 956.208 170.831 -73.8991 159.656 -871.092 PRESSAVG: 853100 788.67 -158.984 89.0274 -158.984 566.366 -94.7581 109.367 -107.001 -1327.99 GPRESSAVG: 853100 784.491 -162.046 97.3164 -144.494 572.998 -106.616 98.8559 -108.274 -1328.47 ENERGY: 853100 6323.9396 12242.2363 5019.4381 244.0365 -113365.4223 1201.6777 2.9367 0.0000 35337.4054 -52993.7519 309.6044 -88331.1573 -52794.7459 308.4717 -11778.0770 306.6434 454790.0977 9.0148 9.6736 SMD 853200 -15.5796 -9.9244 -2.83884 0 0 -109.486 PRESSURE: 853200 -11513.2 -139.185 202.794 -139.185 -11607.4 -482.313 214.168 -495.507 -13439.6 GPRESSURE: 853200 667.817 -196.122 171.097 -182.836 630.561 -177.964 125.866 -173.901 -1138.52 PRESSAVG: 853200 694.741 -59.7291 87.6322 -59.7291 605.28 -66.1921 104.598 -76.6633 -1314.57 GPRESSAVG: 853200 696.806 -60.4743 90.5866 -55.5646 603.12 -64.2419 103.632 -81.4016 -1315.09 ENERGY: 853200 6423.0300 12251.0161 4984.8943 246.4653 -113510.5092 1124.8704 1.8015 0.0000 35398.2662 -53080.1655 310.1376 -88478.4316 -52890.1930 309.0522 -12186.7423 53.2861 454674.1472 -4.8486 -5.0553 SMD 853300 -15.9163 -9.89232 -3.45433 0 -0 103.987 PRESSURE: 853300 -12262 76.7608 101.02 76.7608 -11951.6 -436.297 105.898 -441.041 -14115 GPRESSURE: 853300 -95.8191 -173.663 85.3812 -224.3 371.462 -392.691 176.607 -511.199 -1727.94 PRESSAVG: 853300 696.326 -101.332 85.6294 -101.332 635.63 -123.07 90.6548 -133.654 -1262.52 GPRESSAVG: 853300 705.619 -107.975 82.0562 -121.574 638.409 -123.036 89.3261 -143.656 -1258.45 ENERGY: 853300 6432.3587 12186.9798 4985.8676 249.3800 -113013.6295 763.8063 2.4635 0.0000 35284.5340 -53108.2395 309.1411 -88392.7734 -52918.6749 309.2660 -12776.2125 -484.1006 455815.6142 23.1441 28.5247 SMD 853400 -15.6748 -9.81964 -3.77989 0 -0 216.737 PRESSURE: 853400 -12207.4 79.0981 -49.7246 79.0981 -11780.8 -301.661 -46.8706 -306.407 -13533.9 GPRESSURE: 853400 205.053 -261.318 154.645 109.015 587.231 -187.183 32.321 -204.346 -1146.74 PRESSAVG: 853400 694.891 -65.6084 9.56785 -65.6084 628.065 80.5939 13.0646 76.4823 -1330.46 GPRESSAVG: 853400 686.658 -68.8252 14.5299 -51.7557 630.886 84.1433 18.9777 83.4353 -1336.75 ENERGY: 853400 6407.4583 12173.2570 5025.1111 236.9334 -113386.7414 1199.4973 2.3356 0.0000 35159.0018 -53183.1467 308.0413 -88342.1486 -52999.2486 308.6535 -12507.4014 -118.1519 455727.0688 -2.5005 -6.4028 SMD 853500 -15.436 -9.87599 -3.00921 0 0 -51.3425 PRESSURE: 853500 -11038.9 -212.232 211.418 -212.232 -11491.9 59.8206 218.309 53.4525 -13438.6 GPRESSURE: 853500 894.107 -227.633 107.226 -98.6002 980.078 164.226 107.35 64.5081 -962.477 PRESSAVG: 853500 547.501 -201.273 -13.2085 -201.273 695.964 -84.7885 -6.75593 -88.8911 -1259.27 GPRESSAVG: 853500 548.04 -194.948 -17.844 -209.387 683.558 -92.2103 -17.46 -84.4204 -1260.46 ENERGY: 853500 6262.1220 12341.0561 5011.6210 228.8647 -113565.5099 1453.3225 1.9140 0.0000 35108.0920 -53158.5176 307.5953 -88266.6096 -52966.9916 308.0729 -11989.7937 303.9030 455723.3629 -5.2695 -9.6219 SMD 853600 -15.7145 -9.48506 -2.9322 0 0 -78.4424 PRESSURE: 853600 -11653.3 -281.693 258.976 -281.693 -11365.1 -327.602 267.525 -333.345 -13605.1 GPRESSURE: 853600 453.575 -133.95 134.832 -59.2787 1077.78 -263.61 185.979 -156.918 -1314.78 PRESSAVG: 853600 614.113 -77.9712 8.04871 -77.9712 641.91 -73.6097 15.1073 -79.3713 -1333.65 GPRESSAVG: 853600 611.296 -83.6576 5.91111 -71.9065 639.702 -68.8338 23.7434 -84.28 -1328.47 ENERGY: 853600 6392.3441 12399.2491 4983.9035 249.6241 -113633.2142 1363.4246 1.6177 0.0000 35069.0902 -53173.9609 307.2536 -88243.0511 -52991.0782 308.7782 -12207.8261 72.1907 455600.3271 -25.8767 -25.8254 SMD 853700 -16.1074 -9.36117 -3.0169 0 0 -49.3658 PRESSURE: 853700 -11765.8 -263.775 -510.591 -263.775 -11219.4 -219.802 -505.089 -219.988 -13542.7 GPRESSURE: 853700 801.397 -255.434 -449.694 -141.705 661.392 -145.783 -217.442 -65.5288 -1295.99 PRESSAVG: 853700 622.498 -142.878 -61.0666 -142.878 666.515 -132.137 -52.1545 -135.682 -1282.67 GPRESSAVG: 853700 622.344 -137.872 -61.841 -139.819 668.74 -133.234 -41.8426 -130.978 -1280.24 ENERGY: 853700 6364.8346 12148.4114 4963.0011 241.6001 -113457.1911 1224.2880 1.2828 0.0000 35345.6868 -53168.0862 309.6769 -88513.7730 -52975.4083 309.2742 -12175.9559 55.5978 456675.3595 2.1146 3.6140 SMD 853800 -15.3468 -9.91093 -2.98098 0 0 -62.1891 PRESSURE: 853800 -12377.7 -92.2101 -88.8006 -92.2101 -11018.5 -190.814 -77.9585 -184.032 -13582.8 GPRESSURE: 853800 395.652 -121.09 19.8937 -320.223 859.76 -176.171 -38.3536 -231.584 -1391.59 PRESSAVG: 853800 628.777 -165.575 -74.324 -165.575 684.625 -93.9246 -65.4901 -86.8261 -1279.74 GPRESSAVG: 853800 631.723 -170.817 -65.9529 -162.127 691.148 -92.4421 -70.0822 -92.396 -1287.98 ENERGY: 853800 6475.9758 12219.6293 4927.4130 236.3005 -113276.8689 1110.3046 1.5699 0.0000 35148.1197 -53157.5562 307.9460 -88305.6760 -52980.5521 308.8516 -12326.3335 -45.3929 456066.2458 11.2197 11.6303 SMD 853900 -15.0705 -9.81926 -2.98385 0 0 -61.5417 PRESSURE: 853900 -12260.9 -129.106 -2.6466 -129.106 -11495.1 243.917 4.69531 246.391 -13852.5 GPRESSURE: 853900 274.136 -133.77 -6.67434 -129.119 537.021 75.8417 -70.5431 -40.0535 -1386.47 PRESSAVG: 853900 581.577 -115.284 25.0876 -115.284 665.504 5.47972 34.563 12.091 -1287.2 GPRESSAVG: 853900 581.958 -113.008 18.0893 -120.851 665.688 4.44072 31.7295 4.01127 -1286.3 ENERGY: 853900 6450.9486 12185.0700 4941.0040 237.1949 -113164.2420 972.1135 0.9740 0.0000 35237.3474 -53139.5895 308.7277 -88376.9369 -52954.2198 309.1993 -12536.1954 -191.7713 455712.3913 -13.3740 -12.8860 SMD 854000 -15.3608 -9.61142 -3.17402 0 -0 4.17472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 854000 -11089 -109.498 -114.555 -109.498 -10894.6 119.61 -108.969 121.056 -13021.5 GPRESSURE: 854000 878.445 -249.115 -61.9081 -160.996 1073.02 -64.9745 40.0184 -120.433 -874.05 PRESSAVG: 854000 601.27 -105.784 93.889 -105.784 742.387 -51.0582 102.298 -49.5809 -1342.95 GPRESSAVG: 854000 589.903 -113.244 86.4526 -101.512 741.478 -51.2536 102.743 -45.6184 -1341.56 TIMING: 854000 CPU: 19488.4, 0.0227871/step Wall: 19488.4, 0.0227871/step, 32.5729 hours remaining, 176.097656 MB of memory 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 6418.1052 12371.2266 4938.1438 269.8968 -113565.5568 1302.7830 1.2082 0.0000 35147.4064 -53116.7868 307.9397 -88264.1933 -52934.3390 308.8375 -11668.3468 359.1385 455260.4735 0.2364 -3.3941 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 -15.7154 -9.93053 -2.90018 0 0 -91.303 PRESSURE: 854100 -11493.3 -270.179 -75.4333 -270.179 -11761.3 205.451 -57.2206 202.56 -13074.4 GPRESSURE: 854100 715.952 -125.353 2.67744 -24.9669 540.397 109.59 -3.46815 5.06057 -1011 PRESSAVG: 854100 558.108 -152.082 9.81357 -152.082 627.398 -29.461 21.7866 -28.9267 -1218.87 GPRESSAVG: 854100 562.726 -142.242 12.43 -153.351 632.383 -31.1475 22.8745 -27.5439 -1218.6 ENERGY: 854100 6395.5503 12328.5982 4987.0649 262.8478 -113525.8842 1323.0540 2.6615 0.0000 35086.7752 -53139.3323 307.4085 -88226.1075 -52960.3968 308.5759 -12109.6478 81.7834 456831.9393 -11.1219 -7.8308 SMD 854200 -15.6097 -9.86819 -2.75245 0 0 -142.972 PRESSURE: 854200 -11589 -357.236 -172.682 -357.236 -12026.2 -263.512 -157.438 -266.126 -13146.1 GPRESSURE: 854200 446.738 -247.964 28.9851 -296.32 411.759 -206.647 -42.2904 -198.29 -1094.86 PRESSAVG: 854200 581.521 -245.051 -50.3348 -245.051 533.97 -46.0523 -34.8649 -51.3804 -1208.49 GPRESSAVG: 854200 587.705 -243.724 -41.3229 -246.586 532.627 -37.9085 -39.9232 -43.888 -1196.71 ENERGY: 854200 6507.4016 12312.8156 4968.1859 253.2047 -113366.0150 1209.7120 2.0918 0.0000 35001.1577 -53111.4456 306.6584 -88112.6034 -52923.0232 308.7683 -12253.7746 -78.7891 456772.5695 -30.9988 -25.4597 SMD 854300 -15.9995 -10.0969 -3.02223 0 0 -49.599 PRESSURE: 854300 -11498.3 -47.3375 -109.123 -47.3375 -11169 -181.808 -100.969 -180.475 -12630.6 GPRESSURE: 854300 855.313 26.4884 178.518 69.519 1160.92 -193.33 139.399 -60.7203 -679.2 PRESSAVG: 854300 709.793 -183.65 75.9942 -183.65 534.58 -133.002 87.0967 -133.321 -1157.73 GPRESSAVG: 854300 708.874 -193.961 76.3323 -177.01 527.865 -138.568 83.2362 -122.241 -1167.11 ENERGY: 854300 6441.3914 12156.3852 4966.0988 265.5085 -113257.6121 1062.0976 1.4950 0.0000 35255.4435 -53109.1923 308.8863 -88364.6358 -52927.9431 308.6890 -11765.9909 445.6777 456074.4684 28.8815 23.2078 SMD 854400 -15.8787 -10.2836 -3.18928 0 -0 8.08772 PRESSURE: 854400 -11707.3 -465.024 104.776 -465.024 -12396.2 16.8674 117.827 20.7809 -14197.3 GPRESSURE: 854400 390.839 -231.95 49.6339 -261.609 54.1305 -173.043 182.099 -108.079 -2043.22 PRESSAVG: 854400 584.157 -62.4275 -56.6755 -62.4275 571.672 39.5317 -45.2645 39.5366 -1172.28 GPRESSAVG: 854400 598.069 -52.4796 -70.3656 -81.9042 565.998 39.8409 -49.8678 35.7187 -1176.23 ENERGY: 854400 6461.7330 12182.4510 5013.9333 267.5066 -112959.3421 900.5502 2.3263 0.0000 35021.9667 -53108.8750 306.8407 -88130.8417 -52923.0301 308.6759 -12766.9495 -532.7490 456538.2016 -5.4825 -4.0543 SMD 854500 -15.6124 -9.76588 -3.30578 0 -0 48.2115 PRESSURE: 854500 -11258 233.784 -81.5527 233.784 -11160.4 -122.893 -75.9528 -122.371 -13230.3 GPRESSURE: 854500 801.889 -72.0424 -156.942 -57.4982 847.039 -169.395 52.1954 -280.396 -1004.5 PRESSAVG: 854500 639.759 -65.2491 -34.7644 -65.2491 641.146 -10.6732 -25.9444 -8.35277 -1251.74 GPRESSAVG: 854500 630.428 -73.5769 -22.191 -59.5034 643.199 -12.5562 -20.6044 -17.8892 -1245.5 ENERGY: 854500 6336.6692 12241.6873 4995.4566 237.5215 -113362.2290 1159.0093 2.3163 0.0000 35375.4191 -53014.1496 309.9374 -88389.5687 -52826.1121 308.8601 -11882.9248 214.8081 454545.9938 9.7203 9.3763 SMD 854600 -15.7484 -9.90785 -2.93435 0 0 -81.1693 PRESSURE: 854600 -11194.9 94.0508 92.6852 94.0508 -11898.7 159.271 100.917 160.48 -13327.5 GPRESSURE: 854600 720.303 47.6555 39.2318 -56.9403 264.563 -111.077 17.7273 -60.9417 -1560.05 PRESSAVG: 854600 586.912 -60.4835 121.273 -60.4835 677.76 0.140232 127.343 1.33977 -1185.63 GPRESSAVG: 854600 576.085 -47.1343 115.536 -63.1763 677.363 -1.04433 128.34 2.70233 -1184.63 ENERGY: 854600 6392.8665 12266.8157 5013.7486 226.8738 -112979.8265 991.4314 2.8201 0.0000 35099.0693 -52986.2010 307.5162 -88085.2703 -52798.9049 308.8330 -12140.3679 -191.7267 454796.4083 26.3479 22.9410 SMD 854700 -15.9176 -9.58995 -2.86931 0 0 -104.11 PRESSURE: 854700 -10963.2 487.044 186.821 487.044 -10830.8 175.041 189.975 171.326 -12957.1 GPRESSURE: 854700 1225.58 352.979 105.3 329.565 1208.84 30.8101 212.667 -125.793 -959.117 PRESSAVG: 854700 654.174 -53.922 -10.3758 -53.922 630.786 -122.079 -4.16784 -123.703 -1238.23 GPRESSAVG: 854700 665.76 -65.1718 -3.35534 -50.5979 636.707 -122.656 -12.823 -118.628 -1241.51 ENERGY: 854700 6369.9596 12246.8165 4987.0630 231.2600 -113256.8502 1212.8033 2.0126 0.0000 35208.7661 -52998.1691 308.4773 -88206.9352 -52808.6958 308.8367 -11583.6865 491.7691 453645.3359 15.5758 20.3204 SMD 854800 -16.1324 -9.84574 -3.08882 0 0 -28.2019 PRESSURE: 854800 -11096.8 -222.369 189.143 -222.369 -11654.6 45.9588 195.919 47.9409 -13081.4 GPRESSURE: 854800 1329.58 -123.196 -24.7858 -81.7396 683.551 189.832 -76.9327 -28.9846 -837.576 PRESSAVG: 854800 691.012 -143.695 -6.50287 -143.695 448.532 -37.5392 0.519888 -43.9069 -1148.48 GPRESSAVG: 854800 702.199 -130.637 -9.65133 -133.655 452.638 -36.9506 7.35656 -56.6277 -1145.22 ENERGY: 854800 6352.8505 12204.3982 4973.1686 258.1992 -113507.1265 1419.2508 2.2630 0.0000 35337.0188 -52959.9774 309.6010 -88296.9962 -52775.4088 309.2657 -11944.2712 391.8508 453547.5643 -2.9773 3.2055 SMD 854900 -15.9156 -9.95696 -3.28594 0 -0 39.9288 PRESSURE: 854900 -11817.3 -223.882 -52.1307 -223.882 -12477.5 28.4516 -40.9652 19.2114 -13363 GPRESSURE: 854900 791.056 -0.0297766 -78.0622 -49.4181 -5.13406 79.6983 -213.004 150.247 -1372.46 PRESSAVG: 854900 671.291 -131.499 35.7029 -131.499 429.125 -47.8537 43.4463 -49.5019 -1096.43 GPRESSAVG: 854900 666.753 -137.31 34.4471 -133.017 438.931 -42.8869 37.6144 -38.456 -1091.87 ENERGY: 854900 6389.9232 12218.9988 5017.1881 257.2981 -113181.5191 1076.6388 1.7172 0.0000 35207.8029 -53011.9520 308.4689 -88219.7549 -52823.2330 309.7432 -12552.5999 -195.5133 454831.9081 1.3304 4.6034 SMD 855000 -15.6697 -9.90844 -3.03956 0 0 -46.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 855000 -12194.2 -171.246 135.684 -171.246 -12481.4 -310.927 153.149 -315.428 -13592.6 GPRESSURE: 855000 836.628 -122.565 80.8242 -87.6291 87.7205 -89.7292 -46.2458 -172.588 -1262.3 PRESSAVG: 855000 654.471 -140.4 18.0128 -140.4 539.72 -53.6881 34.4497 -58.6699 -1110.79 GPRESSAVG: 855000 649.186 -143.118 17.6575 -134.367 532.415 -58.1804 35.4033 -59.5616 -1110.97 TIMING: 855000 CPU: 19511.2, 0.0227535/step Wall: 19511.2, 0.0227535/step, 32.5186 hours remaining, 176.097656 MB of memory 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 6428.9690 12213.6831 4986.3898 265.0308 -113467.4828 1257.2309 1.8579 0.0000 35355.1001 -52959.2211 309.7594 -88314.3212 -52772.1432 309.0193 -12756.0689 -112.6510 454415.2503 27.8018 23.5436 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 -15.6073 -9.60724 -2.81907 0 0 -122.954 PRESSURE: 855100 -12229.8 -456.441 -208.93 -456.441 -11655.6 -261.732 -190.695 -267.049 -13371.6 GPRESSURE: 855100 720.305 -77.2687 -205.184 -325.208 1177.92 -52.5462 -189.976 12.389 -1106.6 PRESSAVG: 855100 701.538 -157.473 2.7597 -157.473 600.74 21.4434 22.4641 19.2958 -1278.03 GPRESSAVG: 855100 695.899 -148.428 14.3447 -168.421 599.054 17.9286 22.5384 13.8486 -1285.87 ENERGY: 855100 6347.5553 12306.8075 4996.9714 233.5054 -113741.8330 1443.1589 2.2245 0.0000 35432.9067 -52978.7033 310.4411 -88411.6100 -52794.0201 309.2169 -12419.0161 263.8732 453702.9184 8.0823 3.0282 SMD 855200 -15.7356 -10.114 -3.11278 0 0 -21.2665 PRESSURE: 855200 -11637 -301.854 207.471 -301.854 -11938.7 -148.698 225.546 -156.527 -13477 GPRESSURE: 855200 515.581 11.0347 206.357 -11.9548 587.849 -63.9074 248.272 -64.0574 -1050.94 PRESSAVG: 855200 511.862 -120.055 55.7074 -120.055 671.785 -90.3582 76.7419 -99.219 -1203.99 GPRESSAVG: 855200 509.099 -124.016 34.6807 -107.998 670.235 -95.4594 85.0701 -99.0233 -1204.61 ENERGY: 855200 6449.7304 12165.3506 5005.1187 245.2458 -113392.6893 1211.0721 2.8000 0.0000 35254.8160 -53058.5558 308.8808 -88313.3718 -52873.6356 309.7586 -12350.9067 17.4951 454061.5500 -6.7805 -8.4249 SMD 855300 -15.5749 -10.047 -3.79756 0 -0 216.273 PRESSURE: 855300 -11269.1 -253.962 101.548 -253.962 -11806.2 -239.812 111.689 -256.711 -13362.3 GPRESSURE: 855300 622.569 84.7742 255.979 59.62 346.571 -213.539 215.826 -66.9064 -1211.03 PRESSAVG: 855300 533.863 -178.378 128.484 -178.378 513.891 -8.52647 141.471 -21.537 -1070.37 GPRESSAVG: 855300 522.691 -179.772 133.365 -188.112 517.146 -1.85476 130.473 -24.3056 -1070.18 ENERGY: 855300 6331.9280 12291.0305 5101.2844 269.4317 -113155.7451 939.9989 2.4403 0.0000 35200.9685 -53018.6628 308.4090 -88219.6313 -52831.3444 309.3101 -12145.8551 -80.6304 454406.8904 -7.5379 -10.1130 SMD 855400 -15.2979 -10.0551 -3.51496 0 -0 117.753 PRESSURE: 855400 -11714.7 -376.331 474.309 -376.331 -11888.1 27.9085 483.234 25.3385 -13092.9 GPRESSURE: 855400 298.254 -253.423 341.131 -206.281 176.95 -8.55825 273.985 -147.564 -1416.59 PRESSAVG: 855400 732.227 -91.77 68.8635 -91.77 591.57 -39.2544 77.0021 -45.4119 -1155.84 GPRESSAVG: 855400 734.792 -87.2312 69.68 -105.514 589.476 -32.376 92.0276 -49.2637 -1155.52 ENERGY: 855400 6431.8136 12234.4447 5057.3386 265.6007 -112897.7279 727.8785 0.9692 0.0000 35220.4137 -52959.2690 308.5794 -88179.6826 -52771.1732 309.3782 -12231.8991 -313.7950 455358.8193 55.9861 56.2505 SMD 855500 -15.485 -10.0081 -2.72816 0 0 -155.926 PRESSURE: 855500 -11709.6 186.681 226.277 186.681 -11838.3 152.016 246.733 145.03 -13422.1 GPRESSURE: 855500 653.837 -36.6907 31.8394 387.543 739.183 144.075 116.721 240.552 -1380.72 PRESSAVG: 855500 621.155 -41.0708 159.731 -41.0708 612.543 58.3526 176.775 55.5465 -1189.85 GPRESSAVG: 855500 634.464 -59.0876 175.376 -26.453 611.428 54.717 172.107 54.8838 -1182.53 ENERGY: 855500 6441.1294 12279.1196 5020.8176 243.2053 -113282.4032 1020.9037 2.3277 0.0000 35346.3248 -52928.5751 309.6825 -88274.8999 -52742.8295 309.6147 -12323.3318 4.0985 455144.9452 14.6173 21.1221 SMD 855600 -15.9739 -10.2625 -3.27042 0 -0 32.1071 PRESSURE: 855600 -11459.3 -301.206 269.356 -301.206 -11643.4 -150.675 287.455 -164.161 -12938.9 GPRESSURE: 855600 675.285 -265.18 186.449 -392.643 720.199 -130.951 29.8663 54.4905 -967.114 PRESSAVG: 855600 675.398 -112.816 -2.36295 -112.816 568.777 97.6746 15.3234 88.9296 -1322.83 GPRESSAVG: 855600 677.902 -96.6412 -4.76261 -127.01 572.059 99.072 11.0643 97.1347 -1327.47 ENERGY: 855600 6395.3895 12329.9382 4940.2007 250.5053 -113191.3918 945.9085 2.5236 0.0000 35335.7370 -52991.1889 309.5898 -88326.9259 -52809.7364 309.9205 -12013.8881 142.7901 455770.6394 -26.2200 -25.8373 SMD 855700 -15.8631 -10.3932 -3.71513 0 -0 186.248 PRESSURE: 855700 -11809.4 70.4377 397.916 70.4377 -12213.9 122.308 416.732 105.442 -13580.8 GPRESSURE: 855700 350.102 -2.84158 220.726 -113.495 55.9086 173.99 396.297 313.003 -1490.33 PRESSAVG: 855700 631.357 -95.0909 106.265 -95.0909 661.994 -1.31851 124.574 -18.6418 -1210.04 GPRESSAVG: 855700 623.43 -98.8902 98.0719 -85.1282 656.761 2.36735 127.361 -9.65895 -1208.75 ENERGY: 855700 6489.9346 12304.4131 4967.3784 213.4401 -113135.5286 923.0515 2.6634 0.0000 35181.6060 -53053.0416 308.2394 -88234.6476 -52872.3868 308.9521 -12534.6917 -361.4411 455970.3973 27.7698 23.8154 SMD 855800 -15.5007 -10.6525 -3.62328 0 -0 153.994 PRESSURE: 855800 -11702.1 216.094 -640.8 216.094 -11581.7 271.023 -618.194 261.186 -13678.2 GPRESSURE: 855800 386.631 139.113 -476.35 150.493 380.029 65.2812 -251.001 263.695 -1521.76 PRESSAVG: 855800 712.426 -181.066 56.9395 -181.066 494.102 -11.1116 78.3235 -25.1826 -1217.76 GPRESSAVG: 855800 713.499 -184.885 64.5106 -180.686 493.021 -19.1742 75.6405 -32.6129 -1216.09 ENERGY: 855800 6433.8827 12287.1832 5092.0840 252.6705 -113014.6904 802.8538 2.5629 0.0000 35155.0284 -52988.4250 308.0065 -88143.4534 -52811.0333 309.2985 -12320.6785 -251.6985 455517.8737 -3.7451 -3.1890 SMD 855900 -15.634 -10.1408 -3.43609 0 -0 88.6155 PRESSURE: 855900 -11289.1 -416.576 -113.107 -416.576 -11341.2 -475.773 -103.37 -479.409 -13495.3 GPRESSURE: 855900 658.928 -392.151 36.0465 -542.436 460.555 -375.443 -143.449 -150.15 -1416.18 PRESSAVG: 855900 601.24 -125.413 1.49449 -125.413 690.673 47.3678 18.6169 45.1146 -1308.13 GPRESSAVG: 855900 605.949 -120.493 -5.662 -108.442 687.931 47.7657 24.9893 46.0683 -1307.17 ENERGY: 855900 6314.3059 12299.4959 5043.2772 251.4178 -113181.4586 887.3396 0.9406 0.0000 35354.0775 -53030.6040 309.7504 -88384.6815 -52838.6914 309.8180 -12041.8969 -98.8980 455118.0967 -5.4054 -4.4291 SMD 856000 -16.2653 -10.2838 -2.99689 0 0 -64.3076 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 856000 -11472.4 12.8193 -56.7561 12.8193 -11224.9 -73.1382 -43.5597 -72.2155 -13177 GPRESSURE: 856000 723.827 -10.3282 -35.4919 -189.034 673.288 1.7038 -13.4896 -57.8268 -1089.75 PRESSAVG: 856000 571.005 -131.375 80.4412 -131.375 669.08 -80.8342 91.4472 -85.233 -1164.86 GPRESSAVG: 856000 569.865 -123.413 76.7079 -145.019 680.67 -83.7112 89.5994 -81.4217 -1167.1 TIMING: 856000 CPU: 19534, 0.0228455/step Wall: 19534, 0.0228455/step, 32.6437 hours remaining, 176.097656 MB of memory 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 6459.7398 12268.7529 5041.6223 236.8882 -113226.8901 1172.9586 0.6909 0.0000 34977.4780 -53068.7593 306.4509 -88046.2374 -52887.9877 309.2686 -11958.1256 102.4555 455584.2872 25.0765 27.8115 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 -16.0291 -10.3721 -2.6344 0 0 -190.582 PRESSURE: 856100 -12178 -102.539 -364.715 -102.539 -11398.3 -198.301 -351.451 -198.911 -13234.5 GPRESSURE: 856100 398.891 -93.1403 -265.509 -7.09692 962.771 -211.46 -178.134 20.0695 -823.627 PRESSAVG: 856100 535.756 -77.7504 -19.0311 -77.7504 652.938 -11.0742 -5.83709 -10.4732 -1196.66 GPRESSAVG: 856100 543.968 -80.6609 -9.38645 -81.4834 654.814 -9.08612 -5.95428 -17.0881 -1191.84 ENERGY: 856100 6355.0923 12360.2507 4975.7552 247.3040 -113392.2178 1130.3907 0.9608 0.0000 35211.6219 -53110.8423 308.5023 -88322.4641 -52926.1055 309.3140 -12270.2924 179.3450 455168.9603 -2.6536 2.3136 SMD 856200 -15.6365 -10.257 -3.13868 0 0 -15.7446 PRESSURE: 856200 -11751 -127.777 265.303 -127.777 -12176.8 210.779 284.609 201.817 -13036.4 GPRESSURE: 856200 856.181 -35.9554 -15.2182 17.0869 489.083 66.5939 160.277 194.202 -728.379 PRESSAVG: 856200 562.07 -42.6937 24.9489 -42.6937 695.869 22.3896 40.6314 20.8531 -1222.35 GPRESSAVG: 856200 563.368 -47.0912 26.3749 -36.2923 690.109 27.2063 41.1166 17.1533 -1222.16 ENERGY: 856200 6415.9579 12334.8017 5017.6809 264.1184 -113167.6238 1107.4966 1.4537 0.0000 34892.0925 -53134.0221 305.7028 -88026.1146 -52952.3681 309.0723 -12321.4195 205.6284 454094.4961 11.8639 10.4403 LDB: ============= START OF LOAD BALANCING ============== 19547.2 LDB: ============== END OF LOAD BALANCING =============== 19547.2 SMD 856300 -15.7112 -10.3051 -3.56912 0 -0 133.442 PRESSURE: 856300 -12286.1 -56.0922 534.043 -56.0922 -12144.4 245.759 542.577 229.505 -13886.6 GPRESSURE: 856300 47.8459 -46.5127 77.2661 -200.896 378.704 145.273 269.022 67.184 -1295.6 PRESSAVG: 856300 615.192 40.7329 175.875 40.7329 609.458 -2.73491 191.126 -18.8619 -1171.08 GPRESSAVG: 856300 604.071 38.2366 165.037 41.2347 612.507 -3.90632 191.655 -25.4465 -1170.83 ENERGY: 856300 6498.6640 12330.1101 5021.7066 247.8566 -113028.7651 878.1325 1.3659 0.0000 34900.8290 -53150.1003 305.7794 -88050.9293 -52966.1364 307.5193 -12772.3558 -289.6836 455562.6090 17.8568 15.2488 LDB: ============= START OF LOAD BALANCING ============== 19549.5 LDB: TIME 19549.5 LOAD: AVG 1.56719 MAX 1.61818 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2878 LDB: TIME 19549.5 LOAD: AVG 1.56719 MAX 1.61818 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2878 LDB: ============== END OF LOAD BALANCING =============== 19549.5 SMD 856400 -15.9056 -10.5678 -3.68258 0 -0 172.511 PRESSURE: 856400 -11639.8 -72.3491 580.322 -72.3491 -11824.9 -211.011 584.872 -224.895 -12944.7 GPRESSURE: 856400 587.151 -141.031 450.872 11.4976 580.441 -94.312 367.96 122.889 -953.339 PRESSAVG: 856400 612.761 53.4053 62.3819 53.4053 651.467 34.1756 68.805 19.0367 -1237.35 GPRESSAVG: 856400 608.704 56.3652 60.4534 37.9938 648.398 38.1379 66.7083 22.2538 -1239.83 ENERGY: 856400 6394.9731 12406.9905 5038.5945 226.0186 -113142.1525 1094.7541 0.8215 0.0000 34927.6376 -53052.3626 306.0142 -87980.0002 -52871.6248 307.8127 -12136.4958 71.4177 454732.8068 8.9601 5.7555 SMD 856500 -15.4629 -10.2164 -3.75655 0 -0 197.859 PRESSURE: 856500 -11629.5 -271.076 -189.405 -271.076 -12713.2 -134.521 -170.509 -141.531 -13909.1 GPRESSURE: 856500 409.499 -172.461 -193.769 -225.792 29.7723 -144.821 -24.3632 7.65644 -1575.54 PRESSAVG: 856500 625.861 -31.5687 -12.4019 -31.5687 627.004 59.0569 -2.18218 49.0858 -1174.76 GPRESSAVG: 856500 627.039 -41.3364 6.16592 -19.8579 626.557 55.2883 1.17071 48.4629 -1183.59 ENERGY: 856500 6440.7602 12292.9777 5058.0059 241.4215 -113189.5723 1000.1226 1.9477 0.0000 35158.7236 -52995.6130 308.0389 -88154.3366 -52812.0504 308.9994 -12750.5756 -378.7567 454328.8029 26.0354 23.3359 SMD 856600 -15.1028 -10.6942 -3.42776 0 -0 83.2912 PRESSURE: 856600 -11574.2 57.6118 -140.771 57.6118 -11408 169.421 -129.321 167.917 -12970.6 GPRESSURE: 856600 683.722 0.496649 -30.5968 -13.8231 840.881 103.268 9.00649 5.22134 -848.51 PRESSAVG: 856600 580.996 39.6855 62.8332 39.6855 552.799 28.2833 76.4714 25.1291 -1044.43 GPRESSAVG: 856600 580.37 45.5043 51.4107 46.0336 555.451 34.1725 63.6485 21.202 -1039.36 ENERGY: 856600 6485.1500 12183.0787 5017.8598 279.9403 -113129.1990 1060.3843 0.6597 0.0000 35162.3264 -52939.7998 308.0704 -88102.1262 -52760.6157 309.8173 -11984.2985 225.3644 454214.5486 29.7870 32.1532 SMD 856700 -15.3248 -10.7006 -3.6499 0 -0 160.113 PRESSURE: 856700 -11405 190.594 193.014 190.594 -11261.4 -123.705 194.369 -128.227 -12833.6 GPRESSURE: 856700 931.053 75.8808 226.919 -38.2515 1046.29 -34.0176 88.7733 -48.9534 -960.564 PRESSAVG: 856700 466.602 -75.4159 146.969 -75.4159 701.159 16.7991 151.112 15.6883 -1185.13 GPRESSAVG: 856700 472.493 -72.913 147.253 -83.7429 692.556 3.99138 157.951 9.88897 -1180.81 ENERGY: 856700 6383.0671 12195.5202 5056.1858 254.8207 -113072.4799 1129.2143 0.5699 0.0000 35142.9809 -52910.1208 307.9009 -88053.1018 -52724.6333 309.3056 -11833.3415 338.9270 454893.5012 -5.7885 -5.2537 SMD 856800 -15.3438 -10.2394 -3.20285 0 -0 4.46318 PRESSURE: 856800 -11972.6 265.321 -105.911 265.321 -12196.3 -206.186 -105.967 -206.07 -12788.5 GPRESSURE: 856800 807.463 173.74 -195.741 -28.356 255.393 -174.86 -179.242 -154.187 -1137.6 PRESSAVG: 856800 533.414 -23.252 40.1042 -23.252 524.626 -23.8076 41.7688 -28.078 -1107.22 GPRESSAVG: 856800 537.401 -20.7252 45.4787 -28.565 527.554 -14.4471 51.3654 -25.0387 -1107.7 ENERGY: 856800 6387.4301 12203.7005 5029.7607 250.2702 -113074.1180 955.7599 1.3271 0.0000 35314.7723 -52931.0972 309.4061 -88245.8696 -52749.7252 309.6009 -12319.1085 -24.9133 454022.2071 -16.3933 -14.2491 SMD 856900 -15.9106 -10.5091 -3.00334 0 0 -65.1921 PRESSURE: 856900 -11527.6 134.27 314.836 134.27 -12003.8 -160.639 321.599 -162.45 -13517.3 GPRESSURE: 856900 747.677 -127.588 328.298 -177.691 517.481 -145.136 112.593 -57.4634 -1552.98 PRESSAVG: 856900 685.61 -98.5162 70.1367 -98.5162 582.021 -118.989 75.1217 -121.098 -1228.89 GPRESSAVG: 856900 684.691 -96.6914 65.4384 -93.1392 583.991 -111.31 63.9866 -117.315 -1228.51 ENERGY: 856900 6428.5608 12174.5077 5057.0180 257.9837 -113425.3388 1130.2302 0.7684 0.0000 35408.4477 -52967.8224 310.2268 -88376.2701 -52784.2448 309.8709 -12349.5810 -95.9413 454833.8463 12.9129 13.3913 SMD 857000 -16.1966 -10.1981 -3.075 0 0 -40.6441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 857000 -11570.2 90.1465 -74.6706 90.1465 -11688.2 9.92425 -55.9386 12.5272 -13085.5 GPRESSURE: 857000 486.667 73.9816 146.194 144.242 460.635 78.6881 80.6716 136.56 -1232.54 PRESSAVG: 857000 606.847 -93.741 62.6768 -93.741 714.324 0.156454 73.874 -0.116787 -1220.32 GPRESSAVG: 857000 594.24 -95.4956 57.1984 -92.8878 707.774 -7.91498 72.7485 11.0449 -1216.9 TIMING: 857000 CPU: 19556.8, 0.0228332/step Wall: 19556.8, 0.0228332/step, 32.6197 hours remaining, 176.097656 MB of memory 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 6369.4695 12246.5855 4994.9479 265.8007 -113090.4181 1035.8483 1.7556 0.0000 35184.9918 -52991.0189 308.2690 -88176.0107 -52806.7741 309.5516 -12114.6273 -95.0801 456476.7107 33.6171 28.3705 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 -15.9974 -10.3667 -3.40108 0 -0 72.2866 PRESSURE: 857100 -12100.4 160.055 -255.829 160.055 -11195.5 -385.791 -241.284 -388.368 -13739.5 GPRESSURE: 857100 212.559 78.1373 -148.588 127.96 749.128 -184.344 54.0126 -309.883 -1634.89 PRESSAVG: 857100 509.869 -16.2074 174.504 -16.2074 835.839 -73.0309 193.162 -74.1654 -1297.03 GPRESSAVG: 857100 510.06 -14.6216 166.54 -17.1734 845.57 -74.134 205.43 -84.6981 -1290.92 ENERGY: 857100 6395.2282 12244.4648 4972.1746 271.4174 -113216.1148 1228.5241 2.0924 0.0000 35027.8161 -53074.3973 306.8919 -88102.2134 -52898.3679 309.2938 -12345.1339 -224.3997 456392.4468 16.2271 21.5705 SMD 857200 -16.112 -10.2882 -3.60543 0 -0 142.93 PRESSURE: 857200 -11737.5 -407.414 31.8617 -407.414 -11336.2 -314.073 55.3342 -325.809 -12913.4 GPRESSURE: 857200 775.01 -375.993 67.6518 -325.093 766.989 -258.013 72.7234 -221.318 -673.183 PRESSAVG: 857200 574.445 -137.3 75.9423 -137.3 716.27 -83.0756 93.974 -90.7607 -1279.28 GPRESSAVG: 857200 580.503 -137.62 86.805 -124.262 718.012 -81.2091 80.7416 -79.159 -1277.71 ENERGY: 857200 6359.2114 12444.1285 5011.6180 253.4020 -113601.7470 1452.3021 3.8003 0.0000 34992.9031 -53084.3815 306.5861 -88077.2846 -52900.2887 309.0491 -11995.6833 289.6053 454963.0235 3.8115 6.9347 SMD 857300 -15.7015 -10.3071 -3.08667 0 0 -37.634 PRESSURE: 857300 -11460.1 -213.168 299.942 -213.168 -11920.7 -450.085 323.768 -454.876 -13414.9 GPRESSURE: 857300 661.034 -132.739 169.752 -41.5505 550.054 -162.434 364.959 -75.9616 -1077.51 PRESSAVG: 857300 509.217 -102.08 66.8093 -102.08 693.947 -35.0792 90.9664 -44.7186 -1249.89 GPRESSAVG: 857300 507.893 -89.884 63.7147 -108.203 694.261 -45.0643 106.486 -46.2754 -1263.77 ENERGY: 857300 6369.1801 12250.6257 5028.6149 250.0566 -113602.6368 1276.8912 3.6030 0.0000 35295.2394 -53128.4260 309.2349 -88423.6654 -52939.2393 309.3259 -12265.2234 44.5252 454134.7178 -15.5745 -20.5400 SMD 857400 -15.2923 -10.3465 -2.49493 0 0 -243.547 PRESSURE: 857400 -11908.6 31.7484 203.215 31.7484 -11956.7 -115.619 228.514 -121.411 -13305.4 GPRESSURE: 857400 46.6713 64.3396 49.0229 111.982 550.201 -147.697 -78.8709 -74.8553 -1274.6 PRESSAVG: 857400 519.334 -97.643 127.423 -97.643 673.195 -5.33288 154.552 -11.5815 -1180.09 GPRESSAVG: 857400 523.505 -114.243 127.325 -104.264 673.507 -0.915647 147.87 -12.7083 -1183.04 ENERGY: 857400 6443.5285 12206.6605 5016.3329 254.9462 -113201.8098 1040.9950 2.5300 0.0000 35134.9838 -53101.8329 307.8309 -88236.8167 -52917.2655 308.6023 -12390.2176 -225.9100 455270.3424 4.1476 4.6570 SMD 857500 -15.6709 -10.1451 -3.02445 0 0 -59.9441 PRESSURE: 857500 -11684.3 62.8907 315.386 62.8907 -11728.4 -287.588 337.977 -295.646 -12869 GPRESSURE: 857500 421.73 40.7504 130.144 247.813 511.371 -278.733 290.536 -321.949 -1233.81 PRESSAVG: 857500 490.046 13.9979 97.0569 13.9979 694.805 -27.6707 120.943 -34.4843 -1233.8 GPRESSAVG: 857500 494.275 23.0772 96.4288 10.4577 689.111 -25.9842 117.614 -35.279 -1231.43 ENERGY: 857500 6324.4468 12206.7606 5023.5567 246.3363 -113298.7352 1207.6554 2.6923 0.0000 35219.9617 -53067.3255 308.5754 -88287.2871 -52880.4438 308.4025 -12093.8791 -100.2351 454973.1790 -16.3160 -16.0130 SMD 857600 -16.0992 -10.1728 -3.58161 0 -0 133.263 PRESSURE: 857600 -11427.5 -178.839 312.578 -178.839 -11507.1 407.337 336.144 399.618 -12872.5 GPRESSURE: 857600 764.686 -226.393 274.624 -42.761 832.926 347.139 278.262 472.879 -1019.27 PRESSAVG: 857600 499.344 124.193 142.94 124.193 583.868 1.47128 164.993 -9.56788 -1112.1 GPRESSAVG: 857600 498.046 118.722 147.728 121.718 579.641 -2.32969 172.905 -11.3033 -1110 ENERGY: 857600 6414.1120 12107.3980 4980.7634 245.7866 -113192.9572 1035.3804 2.6542 0.0000 35287.4530 -53119.4096 309.1667 -88406.8626 -52937.4871 308.6747 -11935.6827 192.7796 455454.6803 -9.6287 -10.7718 SMD 857700 -15.7252 -10.022 -3.44557 0 -0 85.6576 PRESSURE: 857700 -12188.5 -53.2906 257.446 -53.2906 -11537.6 31.2988 273.381 20.6098 -13125.1 GPRESSURE: 857700 219.237 121.978 62.5154 125.165 739.136 95.1915 221.882 -100.746 -1067.18 PRESSAVG: 857700 496.509 -38.1395 135.301 -38.1395 552.218 -2.62076 153.586 -12.6161 -994.847 GPRESSAVG: 857700 490.479 -33.6858 135.299 -39.3801 558.92 -5.44449 153.657 -4.47863 -997.925 ENERGY: 857700 6403.9011 12162.8536 5041.5950 238.0613 -113321.7444 1206.6117 1.9012 0.0000 35169.5527 -53097.2677 308.1337 -88266.8204 -52908.3916 308.6286 -12283.7267 -36.2694 455697.8463 17.9599 17.1581 SMD 857800 -15.7112 -9.77548 -2.93347 0 0 -92.5895 PRESSURE: 857800 -11623.6 -276.114 179.635 -276.114 -11706.3 97.3444 199.945 87.2936 -13237.5 GPRESSURE: 857800 528.815 -113.211 147.52 -156.832 641.675 36.8466 61.8257 -38.7522 -1116.96 PRESSAVG: 857800 513.287 -38.8046 133.172 -38.8046 672.71 41.9198 150.47 31.465 -1259.25 GPRESSAVG: 857800 513.583 -42.9985 126.867 -32.8604 670.188 50.6491 134.43 22.6415 -1258.3 ENERGY: 857800 6386.6983 12294.6435 5013.5874 234.0941 -113636.5568 1263.7121 2.7001 0.0000 35265.2227 -53175.8988 308.9719 -88441.1215 -52982.6072 308.9131 -12189.1146 17.8436 455082.4821 -24.4169 -24.8432 SMD 857900 -16.0716 -9.92651 -2.7786 0 0 -146.74 PRESSURE: 857900 -11901.3 313.923 376.818 313.923 -11784.7 -134.498 395.053 -136.896 -12982.3 GPRESSURE: 857900 366.72 282.997 187.816 191.799 432.975 133.949 178.588 -262.818 -1124.62 PRESSAVG: 857900 569.235 -2.4736 139.126 -2.4736 572.856 8.61468 161.154 4.51278 -1111.48 GPRESSAVG: 857900 574.503 -7.01169 137.54 4.83543 572.028 -5.10634 171.29 17.7542 -1111.28 ENERGY: 857900 6470.0582 12230.6116 4957.4765 246.7450 -113556.9481 1190.2017 1.5587 0.0000 35264.9610 -53195.3352 308.9697 -88460.2962 -53017.7856 309.0100 -12222.7789 -108.3095 455295.8564 10.2036 11.7519 SMD 858000 -16.1785 -9.95009 -3.52016 0 -0 110.528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 858000 -12430.7 95.3752 447.768 95.3752 -12246.8 76.2591 467.869 69.9691 -14049.8 GPRESSURE: 858000 -66.0468 59.583 246.136 51.9336 127.185 73.3227 223.223 -8.01839 -1637.08 PRESSAVG: 858000 605.139 23.3201 138.97 23.3201 644.57 49.0667 158.21 44.6674 -1205.74 GPRESSAVG: 858000 607.868 29.1659 152.53 23.8821 647.035 66.5608 154.985 25.8986 -1199.62 TIMING: 858000 CPU: 19579.6, 0.0227585/step Wall: 19579.6, 0.0227585/step, 32.5067 hours remaining, 176.097656 MB of memory 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 6545.9619 12340.9500 5006.8314 234.5084 -113340.2175 1073.4896 2.0514 0.0000 35041.0399 -53095.3849 307.0078 -88136.4248 -52913.4259 308.9151 -12909.0871 -525.3138 455062.2870 14.6578 18.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 858000 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 SMD 858100 -15.7134 -10.1742 -3.52733 0 -0 112.672 PRESSURE: 858100 -11903.9 -143.975 344.632 -143.975 -11626.6 -267.737 372.264 -279.585 -13226.3 GPRESSURE: 858100 608.83 -132.267 294.013 -71.5927 601.468 -211.466 130.721 -280.386 -1103.75 PRESSAVG: 858100 616.647 -57.2034 223.722 -57.2034 615.171 25.8931 247.277 17.4486 -1150.26 GPRESSAVG: 858100 615.145 -52.8238 216.774 -53.9078 614.79 18.8776 246.67 13.1309 -1152.89 ENERGY: 858100 6338.9832 12308.2457 5041.6554 250.1823 -113173.5394 978.2638 3.5429 0.0000 35021.1124 -53231.5537 306.8332 -88252.6661 -53042.4926 308.8741 -12252.2894 35.5155 454422.3813 27.1863 25.6812 SMD 858200 -15.5076 -9.89909 -3.45568 0 -0 87.4338 PRESSURE: 858200 -11316.8 250.979 -118.803 250.979 -11511.1 -193.38 -96.3198 -220.062 -13092.7 GPRESSURE: 858200 961.224 152.842 176.37 403.41 807.557 -137.842 155.489 -318.403 -1192.43 PRESSAVG: 858200 731.234 -1.64174 93.4064 -1.64174 596.484 -16.2394 119.258 -34.1907 -1230.64 GPRESSAVG: 858200 729.733 -7.37976 92.8073 -4.98183 589.337 -8.63984 122.045 -18.969 -1237.45 ENERGY: 858200 6393.0021 12126.1434 5002.4167 249.3696 -113154.6059 1044.4175 3.6065 0.0000 35160.3034 -53175.3467 308.0527 -88335.6500 -52992.7222 309.6275 -11973.5199 192.1176 455168.2501 32.3598 27.2058 SMD 858300 -15.8442 -10.049 -3.33939 0 -0 46.6866 PRESSURE: 858300 -11753.8 -269.793 368.253 -269.793 -11849.4 250.33 390.847 233.872 -13769.9 GPRESSURE: 858300 432.939 -130.618 333.455 -240.351 493.312 -103.217 317.675 -151.524 -1807.94 PRESSAVG: 858300 672.642 17.9274 151.104 17.9274 521.223 -9.13397 173.04 -29.5005 -1241.77 GPRESSAVG: 858300 670.522 17.6302 154.284 14.8485 527.056 -19.5153 175.126 -38.0529 -1239.28 ENERGY: 858300 6483.1010 12312.8072 4970.2615 239.9572 -113344.7141 1143.4107 2.3955 0.0000 35075.3815 -53117.3994 307.3087 -88192.7809 -52934.9881 308.9617 -12457.6961 -293.8965 455236.2699 -15.9692 -13.9009 SMD 858400 -15.66 -10.0637 -3.23918 0 -0 11.5249 PRESSURE: 858400 -11600.7 -138.625 -24.7632 -138.625 -11264.4 59.7255 -5.11554 48.8975 -13446.8 GPRESSURE: 858400 608.287 20.834 146.079 55.0844 804.625 -249.927 178.345 -193.644 -1472.92 PRESSAVG: 858400 597.353 -49.6271 236.338 -49.6271 610.903 -20.0315 258.495 -33.0502 -1245.61 GPRESSAVG: 858400 592.56 -54.6693 227.75 -47.4626 612.498 -12.9956 254.483 -38.6547 -1239.63 ENERGY: 858400 6352.3598 12341.2279 5036.4991 238.1909 -113203.7582 874.4660 1.6367 0.0000 35298.8599 -53060.5180 309.2667 -88359.3778 -52869.0706 308.6938 -12103.9420 -20.0015 455045.4476 -12.4502 -11.5244 SMD 858500 -15.4883 -10.3005 -3.17868 0 0 -9.83774 PRESSURE: 858500 -12305.8 -265.56 254.336 -265.56 -11646.2 117.938 275.398 105.165 -13726.2 GPRESSURE: 858500 76.9281 -211.334 318.712 -86.2562 302.392 149.854 262.37 -11.4263 -1803.79 PRESSAVG: 858500 696.228 -47.9366 106.349 -47.9366 753.585 10.5259 125.105 3.46615 -1300.85 GPRESSAVG: 858500 703.749 -31.2342 111.571 -56.919 743.815 8.05225 119.154 13.8621 -1297.57 ENERGY: 858500 6505.7716 12411.6993 4958.8115 250.2759 -113076.3472 814.5932 2.2093 0.0000 35114.2040 -53018.7824 307.6488 -88132.9865 -52836.7869 309.2247 -12559.3991 -474.8246 455712.5584 49.6544 49.9995 SMD 858600 -15.9129 -10.1188 -3.51862 0 -0 107.906 PRESSURE: 858600 -11437.7 -172.963 54.9334 -172.963 -11264.3 -1.23154 65.3181 -21.1304 -12467.3 GPRESSURE: 858600 1003 143.878 213.044 -93.1148 918.938 15.9445 -36.3591 37.8661 -554.135 PRESSAVG: 858600 579.116 -113.613 140.967 -113.613 691.887 -3.04861 156.339 -20.3576 -1308.39 GPRESSAVG: 858600 578.438 -117.235 143.454 -102.416 699.704 11.6125 159.166 -18.84 -1315.38 ENERGY: 858600 6454.9174 12185.5123 5033.7835 254.8784 -113655.1836 1207.4522 1.7979 0.0000 35422.9331 -53093.9089 310.3537 -88516.8419 -52902.5646 309.9209 -11723.0923 455.9358 453646.9487 -12.4621 -12.4124 SMD 858700 -16.2982 -10.4082 -3.16299 0 0 -15.9847 PRESSURE: 858700 -11378.4 -175.552 213.199 -175.552 -10726.6 -32.7318 221.824 -50.8146 -12848.7 GPRESSURE: 858700 944.278 44.2912 -16.4154 -116.574 1126.88 -10.7386 -2.98417 41.6084 -842.787 PRESSAVG: 858700 669.607 14.7146 156.317 14.7146 598.941 64.5052 166.163 45.6382 -1253.51 GPRESSAVG: 858700 659.405 9.96037 149.584 6.07903 602.053 61.6544 173.215 38.6034 -1250.18 ENERGY: 858700 6365.4235 12272.8088 5081.2433 261.7893 -113582.9954 1343.5736 1.6855 0.0000 35242.6011 -53013.8702 308.7738 -88256.4713 -52828.9483 309.5877 -11651.2726 409.4564 453378.5085 5.0117 3.7578 SMD 858800 -16.3129 -9.75161 -2.91655 0 0 -101.942 PRESSURE: 858800 -12225.6 -15.0717 348.755 -15.0717 -12241 233.969 360.112 217.203 -13713.1 GPRESSURE: 858800 58.6594 62.5819 279.026 76.4778 125.439 153.62 305.563 82.8133 -1694.92 PRESSAVG: 858800 673.371 2.75111 187.092 2.75111 568.13 72.9689 195.64 55.4626 -1237.34 GPRESSAVG: 858800 681.862 4.63804 181.938 0.507981 569.49 54.5681 187.107 52.2283 -1236.99 ENERGY: 858800 6497.9838 12366.0504 5036.7297 222.2632 -113069.2905 808.0968 2.0234 0.0000 35046.2205 -53089.9227 307.0532 -88136.1432 -52907.9120 309.4033 -12726.5484 -503.6085 454538.7997 1.3864 4.7871 SMD 858900 -16.4335 -9.95243 -2.9071 0 0 -105.574 PRESSURE: 858900 -11322.1 13.6593 116.821 13.6593 -11658.4 345.964 120.506 332.715 -13050.5 GPRESSURE: 858900 910.171 -3.87217 172.936 53.1469 611.368 177.771 21.1267 146.719 -862.096 PRESSAVG: 858900 689.008 100.517 217.881 100.517 598.093 -15.8397 226.451 -32.5961 -1317.58 GPRESSAVG: 858900 690.926 102.357 218.919 104.111 595.895 -2.35772 228.007 -31.2129 -1314.22 ENERGY: 858900 6392.1297 12292.3225 5069.2000 266.5969 -113553.3098 1333.1575 1.2295 0.0000 35188.4444 -53010.2293 308.2993 -88198.6737 -52822.9489 308.8767 -12010.3434 219.8145 453935.9378 -10.1590 -9.1316 SMD 859000 -16.0716 -10.0814 -3.06144 0 0 -52.3036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 859000 -11729.1 202.84 160.163 202.84 -11476.6 154.969 165.72 142.877 -13529.9 GPRESSURE: 859000 270.825 104.585 210.817 105.827 644.314 89.9588 106.607 -56.5382 -1548.16 PRESSAVG: 859000 788.036 7.10078 132.215 7.10078 529.3 133.737 135.205 118.575 -1258.86 GPRESSAVG: 859000 793.019 2.53188 140.378 12.3272 527.062 129.451 144.887 120.568 -1259.88 TIMING: 859000 CPU: 19602.5, 0.0228966/step Wall: 19602.5, 0.0228966/step, 32.6976 hours remaining, 176.097656 MB of memory 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 6437.8705 12448.3776 5017.5607 252.1125 -113661.1462 1225.7824 0.9628 0.0000 35291.0708 -52987.4090 309.1984 -88278.4797 -52800.3280 310.3546 -12245.1926 -211.0062 454543.7384 19.4924 20.0674 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 -15.4686 -10.1223 -3.41804 0 -0 71.2284 PRESSURE: 859100 -11321.8 -51.4808 250.508 -51.4808 -11583.2 396.252 256.63 392.814 -13440.5 GPRESSURE: 859100 1129.93 -159.156 115.471 -140.042 936.906 94.886 239.1 144.445 -1073.45 PRESSAVG: 859100 682.625 25.8924 136.983 25.8924 531.555 55.4773 142.003 46.8336 -1277.18 GPRESSAVG: 859100 684.81 28.422 140.554 17.5307 540.954 46.7402 128.137 51.3223 -1277.07 ENERGY: 859100 6385.0660 12265.0240 4998.5518 259.6974 -113507.2051 1196.5838 1.3990 0.0000 35341.8086 -53059.0743 309.6429 -88400.8829 -52879.9393 310.0441 -12115.1727 331.1304 453645.6459 -21.0009 -17.1028 SMD 859200 -15.0907 -10.0147 -3.42283 0 -0 72.5472 PRESSURE: 859200 -10739.9 -96.6004 -3.29163 -96.6004 -11632.1 -195.243 -3.06646 -190.274 -13240.3 GPRESSURE: 859200 1702.48 -186.698 -10.8444 66.8641 1201.12 -161.67 89.4546 -248.052 -795.983 PRESSAVG: 859200 745.57 -1.02202 125.75 -1.02202 581.222 60.6632 129.167 61.6831 -1305.21 GPRESSAVG: 859200 746.968 -9.91465 114.545 3.07079 573.024 70.5952 139.572 60.9654 -1303.82 ENERGY: 859200 6404.5837 12187.7656 5050.2207 254.0667 -113355.4791 1167.0748 0.6335 0.0000 35269.0315 -53022.1026 309.0053 -88291.1341 -52841.0284 309.7162 -11870.7617 702.5394 453706.0138 7.1946 5.3898 SMD 859300 -15.0814 -10.0123 -3.29716 0 -0 28.5424 PRESSURE: 859300 -12487.1 -3.9206 166.44 -3.9206 -12827.6 -302.074 174.886 -294.224 -14010.1 GPRESSURE: 859300 -4.25151 117.8 262.771 144.593 -265.129 -187.772 257.559 -221.802 -1826.29 PRESSAVG: 859300 661.213 -7.30478 172.341 -7.30478 556.832 -83.9306 175.121 -78.7185 -1290.51 GPRESSAVG: 859300 646.191 -8.55412 186.912 -8.70073 551.622 -80.9642 179.174 -82.4083 -1290.1 ENERGY: 859300 6404.3301 12313.6049 4999.2034 240.4483 -112960.9295 601.2412 1.6207 0.0000 35436.4808 -52964.0001 310.4724 -88400.4809 -52777.7855 308.9996 -13108.2641 -698.5568 455044.3967 -24.1564 -30.7631 SMD 859400 -15.5369 -9.53103 -3.29336 0 -0 26.8733 PRESSURE: 859400 -11730.4 -302.964 76.8447 -302.964 -11901.2 -50.335 85.5122 -53.0618 -13946 GPRESSURE: 859400 772.429 -106.163 101.274 -169.923 542.748 -156.225 -1.01604 -100.395 -1527.65 PRESSAVG: 859400 693.426 -83.3753 55.5297 -83.3753 490.181 -32.0776 63.5753 -28.5264 -1168 GPRESSAVG: 859400 687.099 -76.0447 49.1487 -81.1692 491.708 -43.0979 55.8801 -13.3182 -1164.99 ENERGY: 859400 6413.0760 12319.3005 4991.4763 240.8557 -113623.1991 1254.4868 2.6104 0.0000 35325.5025 -53075.8909 309.5001 -88401.3934 -52883.6631 310.0545 -12525.8923 -70.8258 454310.8372 5.2036 4.6058 SMD 859500 -16.4221 -9.77873 -3.13263 0 0 -29.31 PRESSURE: 859500 -11396 -371.558 246.779 -371.558 -11530.6 121.503 254.272 112.965 -13761.5 GPRESSURE: 859500 779.368 -196.727 146.213 -184.614 570.274 278.975 156.351 64.2776 -1466.93 PRESSAVG: 859500 760.922 -41.2343 86.1117 -41.2343 565.789 -103.058 92.6351 -105.585 -1246.99 GPRESSAVG: 859500 768.872 -47.4512 86.1286 -49.0866 563.958 -100.941 92.5715 -109.964 -1258.95 ENERGY: 859500 6344.9021 12263.1367 4988.1777 244.2227 -113339.7649 1146.3141 4.0266 0.0000 35354.5759 -52994.4090 309.7548 -88348.9849 -52801.4227 309.7089 -12229.3643 -39.0970 455325.6690 26.5746 24.6262 SMD 859600 -16.4328 -9.97703 -2.7549 0 0 -160.88 PRESSURE: 859600 -11072.8 82.3289 -84.0434 82.3289 -11531.3 -215.897 -77.6504 -227.756 -13579.3 GPRESSURE: 859600 722.781 -153.689 22.7054 -31.9351 511.614 -70.7757 189.267 62.7128 -1526.53 PRESSAVG: 859600 762.755 -138.246 85.7587 -138.246 529.827 -82.2395 91.3828 -90.7304 -1302.34 GPRESSAVG: 859600 764.852 -134.308 78.8829 -134.141 526.989 -76.7667 99.4063 -93.242 -1294.95 ENERGY: 859600 6418.5021 12293.6091 5025.6949 237.9403 -113450.2985 1128.3928 3.4751 0.0000 35270.8856 -53071.7986 309.0216 -88342.6842 -52888.2280 309.1432 -12061.1336 -97.3785 455230.5258 -3.2543 -1.0353 SMD 859700 -16.0689 -9.93506 -3.15209 0 0 -23.2428 PRESSURE: 859700 -11385.8 154.759 134.125 154.759 -11915.7 -187.841 143.99 -200.846 -13354.9 GPRESSURE: 859700 576.415 -1.87951 181.88 25.8941 495.93 136.985 86.6661 51.045 -1431.9 PRESSAVG: 859700 831.151 -122.037 70.7029 -122.037 422.989 -164.424 76.8771 -175.12 -1260.19 GPRESSAVG: 859700 826.743 -122.387 69.2883 -123.661 440.07 -173.548 68.6481 -172.539 -1258.64 ENERGY: 859700 6392.8353 12251.4826 5035.1369 234.5230 -113411.8357 1181.0458 4.2913 0.0000 35336.6144 -52975.9064 309.5974 -88312.5207 -52789.8634 309.3345 -12218.8202 -119.8500 456123.1343 -2.0173 2.7258 SMD 859800 -16.2031 -10.2993 -3.37838 0 -0 55.0212 PRESSURE: 859800 -12002.4 -325.943 193.086 -325.943 -11565 -42.4206 208.671 -48.8761 -13646.3 GPRESSURE: 859800 396.443 -175.921 215.4 -216.893 514.615 -123.54 280.865 28.1229 -1605.89 PRESSAVG: 859800 725.502 -103.901 211.166 -103.901 506.1 -102.522 220.433 -113.106 -1191.22 GPRESSAVG: 859800 740.391 -101.635 219.24 -106.645 495.878 -95.6146 216.975 -113.671 -1194.89 ENERGY: 859800 6435.5347 12160.7135 4982.5324 244.3138 -112853.1200 938.0839 3.3432 0.0000 35055.8582 -53032.7404 307.1376 -88088.5986 -52849.1207 308.9772 -12404.5975 -231.6113 457955.7064 13.4600 13.7932 SMD 859900 -15.9974 -10.1036 -3.3457 0 -0 43.3194 PRESSURE: 859900 -11041.3 -420.921 299.881 -420.921 -11457.1 13.1327 307.935 8.73334 -13886.4 GPRESSURE: 859900 1204.83 -302.238 244.454 -310.631 852.048 -120.865 449.257 52.1962 -1637.01 PRESSAVG: 859900 733.588 -223.215 192.117 -223.215 562.361 -39.7352 203.527 -42.691 -1303.43 GPRESSAVG: 859900 729.851 -225.8 188.888 -213.822 562.263 -49.3562 200.847 -41.7435 -1302.81 ENERGY: 859900 6316.6009 12359.5422 4941.2247 245.3872 -113158.1829 1096.2143 2.4008 0.0000 35260.2686 -52936.5441 308.9285 -88196.8127 -52756.0248 308.9217 -12128.2861 139.9565 456374.8136 -2.4943 -3.5653 SMDTITLE: TS CURRENT_POSITION FORCE SMD 860000 -15.7927 -9.89544 -2.96865 0 0 -88.0109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 860000 -11347.7 -33.6372 336.696 -33.6372 -11773.6 239.869 349.086 235.026 -14221.3 GPRESSURE: 860000 556.424 88.0103 274.187 35.6982 670.595 211.249 213.49 140.578 -1861.4 PRESSAVG: 860000 755.225 -61.266 245.659 -61.266 663.313 -89.1525 255.309 -92.3255 -1372.37 GPRESSAVG: 860000 753.354 -60.4237 246.567 -62.6782 651.919 -87.2269 256.368 -91.8916 -1367.4 TIMING: 860000 CPU: 19625.3, 0.0227643/step Wall: 19625.3, 0.0227643/step, 32.5024 hours remaining, 176.097656 MB of memory 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 6479.5838 12276.6059 5060.0595 255.6281 -112926.7603 855.1108 2.0514 0.0000 35162.8659 -52834.8549 308.0752 -87997.7208 -52647.3010 309.4035 -12447.5116 -211.4612 456893.5842 15.3883 12.6259 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 -15.5365 -9.79978 -3.26807 0 -0 15.6568 PRESSURE: 860100 -11179.8 52.1746 307.845 52.1746 -11828.7 -13.8523 313.286 -17.6935 -13310 GPRESSURE: 860100 679.084 209.315 268.7 -119.281 293.797 60.0868 125.635 -29.0706 -1354.62 PRESSAVG: 860100 694.832 9.19392 234.731 9.19392 540.265 24.7235 246.374 22.1168 -1303.98 GPRESSAVG: 860100 692.939 9.58461 217.766 7.60805 547.55 31.6904 249.144 21.7003 -1311.44 ENERGY: 860100 6440.8267 12270.4173 4970.2012 225.3184 -112924.0657 1023.2187 1.4552 0.0000 35217.0897 -52775.5384 308.5502 -87992.6282 -52586.0301 310.1167 -12106.1689 -127.2448 456018.5083 -22.9624 -23.6518 SMD 860200 -15.7262 -9.93091 -3.32866 0 -0 36.3571 PRESSURE: 860200 -11173.1 -166.012 461.34 -166.012 -11380.6 -196.355 465.342 -185.333 -13693.6 GPRESSURE: 860200 833.342 -192.01 179.678 -64.9254 369.281 -76.8461 195.321 -174.735 -1260.74 PRESSAVG: 860200 759.091 -27.0114 179.923 -27.0114 594.901 0.0269112 184.688 4.68386 -1324.91 GPRESSAVG: 860200 761.301 -27.1114 191.189 -30.2138 592.794 10.415 188.523 -5.90254 -1314.79 ENERGY: 860200 6415.1043 12288.7392 5037.2406 252.0463 -112930.3536 931.4388 1.4740 0.0000 35232.9495 -52771.3611 308.6892 -88004.3105 -52592.7327 309.7155 -12082.4224 -19.3728 455352.9169 9.6940 13.1023 LDB: ============= START OF LOAD BALANCING ============== 19638.5 LDB: ============== END OF LOAD BALANCING =============== 19638.5 SMD 860300 -15.572 -9.52184 -3.23109 0 -0 2.11637 PRESSURE: 860300 -10999.3 121.549 260.79 121.549 -10577.1 -125.462 268.595 -117.676 -12961.1 GPRESSURE: 860300 1131.95 12.7345 -57.8274 -35.2538 1285.48 -171.828 -61.7288 -66.7066 -932.183 PRESSAVG: 860300 715.167 -134.422 206.302 -134.422 558.673 -59.6794 211.843 -52.7094 -1256.36 GPRESSAVG: 860300 705.553 -141.019 204.624 -131.332 569.915 -73.5363 213.604 -48.9546 -1256.48 ENERGY: 860300 6434.9675 12315.2868 4982.4462 224.9802 -113262.8018 1340.5262 1.4543 0.0000 35270.8110 -52692.3297 309.0209 -87963.1407 -52505.9937 310.2089 -11512.5023 495.0833 453981.9192 5.8263 6.3279 LDB: ============= START OF LOAD BALANCING ============== 19640.8 LDB: TIME 19640.8 LOAD: AVG 1.56193 MAX 1.60135 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28507 LDB: TIME 19640.8 LOAD: AVG 1.56193 MAX 1.60135 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28507 LDB: ============== END OF LOAD BALANCING =============== 19640.8 SMD 860400 -15.5291 -9.99028 -3.10285 0 0 -42.7823 PRESSURE: 860400 -11677.5 402.385 67.2536 402.385 -12105.6 -52.9156 80.513 -52.8 -14048.9 GPRESSURE: 860400 428.471 296.729 15.3925 138.008 302.537 -196.492 -21.3536 -43.9868 -1803.22 PRESSAVG: 860400 806.136 -51.1104 190.815 -51.1104 550.461 2.85539 202.148 6.55581 -1320.82 GPRESSAVG: 860400 820.289 -45.396 196.448 -56.455 547.27 3.22814 193.424 8.83889 -1324.7 ENERGY: 860400 6503.6347 12174.1728 4992.6185 244.4560 -112830.3786 926.8913 2.1940 0.0000 35270.1454 -52716.2659 309.0151 -87986.4113 -52526.6502 310.1476 -12610.7055 -357.4052 456032.8530 11.9260 14.2851 SMD 860500 -16.0202 -9.75483 -3.48163 0 -0 88.4571 PRESSURE: 860500 -11761.9 -57.5065 422.47 -57.5065 -12043.6 -174.657 425.313 -181.89 -13492.7 GPRESSURE: 860500 523.141 34.1688 56.1368 17.486 561.914 -46.5653 0.613621 -195.685 -1323.14 PRESSAVG: 860500 740.306 -85.1123 113.185 -85.1123 610.81 -15.7594 121.976 -20.325 -1355.45 GPRESSAVG: 860500 735.333 -81.8018 108.772 -76.3499 615.703 -22.9942 130.866 -16.0255 -1353.04 ENERGY: 860500 6485.3640 12173.6104 5024.4131 272.1502 -112977.1720 1149.5068 3.0168 0.0000 35133.3393 -52735.7715 307.8165 -87869.1108 -52554.3722 309.5742 -12432.7282 -79.3615 456162.9614 -1.4440 -0.6669 SMD 860600 -15.7272 -10.0327 -3.59208 0 -0 126.48 PRESSURE: 860600 -11558.1 -63.4693 248.648 -63.4693 -11545.8 12.8715 253.685 8.04357 -13459.4 GPRESSURE: 860600 784.176 -14.7867 63.1377 -80.9182 875.419 75.6447 39.473 119.558 -1243.19 PRESSAVG: 860600 729.569 -18.886 140.454 -18.886 529.253 37.7677 143.088 29.9705 -1253.58 GPRESSAVG: 860600 722.758 -17.8292 136.02 -19.7817 523.219 44.8814 144.966 28.8287 -1261.21 ENERGY: 860600 6387.1132 12226.9821 5016.5963 234.8659 -113033.6936 1044.8298 2.0761 0.0000 35410.2780 -52710.9522 310.2428 -88121.2302 -52523.2765 309.4906 -12187.8066 138.8011 455603.9990 1.7459 -5.0760 SMD 860700 -15.7056 -9.79107 -3.18502 0 0 -15.2786 PRESSURE: 860700 -11528.2 80.6376 444.003 80.6376 -11952.5 85.5234 455.056 85.0993 -13856 GPRESSURE: 860700 705.912 83.1429 97.7828 -62.3295 508.63 -42.4291 183.372 69.4309 -1764.17 PRESSAVG: 860700 818.551 -155.661 181.425 -155.661 566.358 -61.8009 188.753 -64.7867 -1374.25 GPRESSAVG: 860700 818.48 -154.883 183.016 -152.523 558.934 -68.6471 188.719 -60.4528 -1374.09 ENERGY: 860700 6397.3231 12228.4177 5015.1437 247.4499 -113076.5701 1205.2964 3.3321 0.0000 35260.4609 -52719.1464 308.9302 -87979.6072 -52527.8757 310.1361 -12445.5649 -183.2085 454357.3976 3.5518 1.1096 SMD 860800 -15.7292 -10.0371 -2.85954 0 0 -128.697 PRESSURE: 860800 -10988.5 -10.3634 363.897 -10.3634 -11284.4 -97.6403 367.697 -95.2478 -12608.9 GPRESSURE: 860800 1233.02 -54.367 -4.64763 -176.462 956.052 155.464 288.197 -87.6221 -521.173 PRESSAVG: 860800 760.728 -103.206 159.462 -103.206 478.998 -29.8425 165.02 -28.8334 -1297.11 GPRESSAVG: 860800 763.743 -108.794 166.284 -107.643 480.515 -26.6954 162.625 -24.0773 -1302.96 ENERGY: 860800 6261.9437 12227.3598 4983.9901 231.3015 -113105.8787 1142.0636 2.2804 0.0000 35444.9180 -52812.0216 310.5463 -88256.9396 -52614.3409 309.5344 -11627.2723 555.9674 455179.0013 -19.1287 -19.5676 SMD 860900 -16.1147 -9.92079 -3.72647 0 -0 172.122 PRESSURE: 860900 -11604.1 50.7199 55.4638 50.7199 -11932.8 -7.36957 49.6439 -7.94953 -13695.6 GPRESSURE: 860900 220.896 -57.0996 -87.1097 30.8433 261.862 207.593 -68.2209 34.3293 -1455.65 PRESSAVG: 860900 748.369 -46.8023 116.368 -46.8023 453.85 3.09637 115.246 8.47877 -1258.94 GPRESSAVG: 860900 748.42 -37.9869 113.462 -36.31 454.679 -0.240834 111.178 1.86044 -1253.44 ENERGY: 860900 6368.4110 12213.0846 4981.7240 255.7192 -112771.1316 794.6541 2.0694 0.0000 35333.2294 -52822.2399 309.5678 -88155.4693 -52636.1925 309.1539 -12410.8156 -324.2965 455538.9846 -18.9076 -16.7796 SMD 861000 -15.7079 -10.0088 -3.94684 0 -0 248.331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 861000 -11038.2 28.0792 -171.407 28.0792 -11753.1 -50.5292 -177.72 -51.7362 -12999.9 GPRESSURE: 861000 917.644 -62.6319 -33.574 -209.763 427.096 172.377 -76.5967 64.522 -871.044 PRESSAVG: 861000 713.715 -101.589 117.655 -101.589 538.292 -88.9737 110.939 -90.3659 -1233.94 GPRESSAVG: 861000 718.78 -93.7701 113.16 -109.099 535.95 -84.8754 113.757 -89.6865 -1224.66 TIMING: 861000 CPU: 19648.1, 0.0228278/step Wall: 19648.1, 0.0228278/step, 32.5866 hours remaining, 176.097656 MB of memory 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 6336.5526 12241.2416 5027.0018 225.6664 -112949.2827 1075.0229 1.5550 0.0000 35299.0887 -52743.1536 309.2687 -88042.2423 -52556.6462 309.9465 -11930.4252 157.8985 455599.8540 6.0216 10.0226 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 -14.876 -9.86258 -3.42161 0 -0 65.5221 PRESSURE: 861100 -11094.6 -283.663 -213.408 -283.663 -11664.1 -276.696 -214.588 -269.833 -13218 GPRESSURE: 861100 933.233 -186.837 -293.5 -177.83 463.357 -177.215 61.2286 -195.498 -1198.84 PRESSAVG: 861100 759.586 -76.9006 93.97 -76.9006 555.203 -61.8431 92.3548 -59.762 -1249.94 GPRESSAVG: 861100 755.187 -84.6007 92.5571 -80.0932 566.512 -51.3641 99.2251 -57.3723 -1257.04 ENERGY: 861100 6409.4286 12285.8528 5002.1526 262.7047 -113041.3004 1057.9340 1.4812 0.0000 35333.7568 -52687.9898 309.5724 -88021.7466 -52498.1784 309.9550 -11992.2033 65.9161 454822.0350 21.6147 21.5542 SMD 861200 -15.1751 -10.1753 -3.08834 0 0 -50.6023 PRESSURE: 861200 -11511.5 195.908 -236.173 195.908 -11764.4 251.31 -240.204 252.058 -13250.1 GPRESSURE: 861200 554.99 86.8479 -274.639 68.8703 552.49 432.707 -92.2594 120.703 -1214.3 PRESSAVG: 861200 581.987 -55.3875 76.6689 -55.3875 574.217 56.5225 74.2654 61.4889 -1194.45 GPRESSAVG: 861200 586.223 -52.628 71.5273 -63.3818 566.153 52.1967 63.2565 51.7298 -1198.18 ENERGY: 861200 6395.3484 12200.4813 5021.0729 261.1302 -112804.8680 925.2626 1.7608 0.0000 35254.3836 -52745.4283 308.8770 -87999.8119 -52559.1108 309.7710 -12175.3188 -35.6070 455644.3422 -12.7471 -15.2667 SMD 861300 -15.9002 -9.97631 -3.21401 0 0 -7.29264 PRESSURE: 861300 -11843.7 -329.707 98.265 -329.707 -11867.9 1.56563 94.9325 -0.822367 -13248.8 GPRESSURE: 861300 460.004 -98.5217 145.635 -106.997 617.578 120.111 25.4272 268.593 -1318.89 PRESSAVG: 861300 721.196 -59.7498 124.393 -59.7498 613.882 43.5284 120.543 46.1262 -1188.87 GPRESSAVG: 861300 723.255 -58.0435 141.022 -50.3158 610.747 45.7311 116.251 46.1688 -1183.71 ENERGY: 861300 6413.5543 12300.5109 4983.6129 246.1273 -112925.4196 1021.6053 2.1594 0.0000 35335.2048 -52622.6447 309.5851 -87957.8495 -52437.7099 309.3327 -12320.1150 -80.4358 455867.2021 48.7375 50.0960 SMD 861400 -15.5331 -9.89984 -3.49642 0 -0 90.4691 PRESSURE: 861400 -11682.1 -11.1456 266.04 -11.1456 -11243.5 -360.096 258.965 -368.029 -13622.3 GPRESSURE: 861400 665.188 10.9908 329.419 -74.864 734.21 25.7091 239.762 -103.889 -1375.27 PRESSAVG: 861400 629.899 -67.8225 165.708 -67.8225 592.974 -9.07828 160.401 -12.2744 -1148.99 GPRESSAVG: 861400 633.336 -92.3876 162.046 -60.6194 592.796 -13.3687 165.118 -6.322 -1156.75 ENERGY: 861400 6420.2547 12240.0142 5071.5198 255.6307 -113116.6225 1091.6798 3.0752 0.0000 35357.6082 -52676.8399 309.7814 -88034.4481 -52491.1774 310.1015 -12182.6257 8.0434 455685.6091 24.6283 23.1289 SMD 861500 -15.1677 -10.131 -3.44192 0 -0 71.189 PRESSURE: 861500 -11400.6 -218.619 272.552 -218.619 -11079 -196.305 263.463 -203.684 -13099.7 GPRESSURE: 861500 1005.75 -111.336 227.326 -242.276 994.98 66.5825 146.604 -162.219 -1148.93 PRESSAVG: 861500 652.842 -131.813 101.645 -131.813 654.124 23.8145 93.2993 14.2216 -1291.82 GPRESSAVG: 861500 647.369 -120.364 100.322 -134.51 653.518 20.9214 101.576 14.83 -1286.15 ENERGY: 861500 6400.6506 12304.7286 5029.8132 254.3477 -113268.7848 1242.7424 2.7470 0.0000 35344.5690 -52689.1863 309.6671 -88033.7553 -52508.3194 310.5975 -11859.7477 283.9332 455198.4520 5.0500 4.9135 SMD 861600 -15.4885 -10.3889 -3.27061 0 -0 11.3278 PRESSURE: 861600 -12000.2 300.573 430.675 300.573 -11686.2 101.949 431.03 102.317 -12957.6 GPRESSURE: 861600 582.931 285.75 350.701 199.851 382.609 173.425 113.53 99.7652 -1165.32 PRESSAVG: 861600 445.907 -37.2168 137.179 -37.2168 601.702 -0.654443 130.923 -4.18247 -1042.31 GPRESSAVG: 861600 452.227 -35.9804 129.182 -50.8174 609.626 0.22845 122.492 -14.9605 -1047.73 ENERGY: 861600 6505.8870 12226.3206 5094.0027 267.5626 -113445.0177 1368.1241 2.3303 0.0000 35251.5049 -52729.2856 308.8518 -87980.7905 -52541.6811 310.6031 -12214.6631 -66.5945 455134.4979 1.7669 4.7090 SMD 861700 -15.7708 -9.93347 -3.20269 0 0 -12.6131 PRESSURE: 861700 -12152.7 -161.969 33.0848 -161.969 -11092 -231.595 37.5264 -230.101 -13137.2 GPRESSURE: 861700 203.855 -207.845 159.937 -217.92 800.06 -212.551 141.225 -30.1374 -1246.21 PRESSAVG: 861700 498.523 -119.873 161.1 -119.873 620.488 -74.4264 164.091 -72.4792 -1058.47 GPRESSAVG: 861700 492.205 -121.054 167.52 -117.916 620.894 -74.836 174.523 -68.9114 -1057.74 ENERGY: 861700 6383.8805 12288.3141 5058.4391 243.2893 -113123.3783 1209.1765 1.9507 0.0000 35178.2137 -52760.1143 308.2096 -87938.3281 -52570.9444 309.5685 -12127.2826 -80.7637 455388.6667 20.1802 18.4536 SMD 861800 -15.719 -9.7637 -3.00539 0 0 -81.501 PRESSURE: 861800 -11643.9 -258.795 -138.403 -258.795 -11636.7 -155.661 -130.547 -166.396 -13154 GPRESSURE: 861800 667.659 -144.223 49.6759 -164.961 569.757 87.2912 -92.2535 24.6983 -1315.27 PRESSAVG: 861800 537.821 -33.715 68.6957 -33.715 719.335 22.3887 74.9791 18.7306 -1239.96 GPRESSAVG: 861800 548.121 -31.4287 79.3999 -31.4561 711.888 23.6885 61.092 31.3463 -1239.19 ENERGY: 861800 6406.7663 12350.0499 5050.2533 247.9795 -113256.0995 1134.6177 2.1884 0.0000 35235.4629 -52828.7815 308.7112 -88064.2444 -52641.6267 309.7941 -12144.8611 -25.9526 455365.0698 5.7307 6.9403 SMD 861900 -16.057 -10.0414 -2.99895 0 0 -84.0853 PRESSURE: 861900 -11869.2 253.316 -11.5814 253.316 -11870.9 269.316 -5.90638 247.95 -13218.2 GPRESSURE: 861900 260.859 84.6704 -12.3964 33.5269 193.726 437.298 59.1216 254.068 -1719.39 PRESSAVG: 861900 548.966 -30.6832 103.688 -30.6832 598.158 64.2179 111.953 49.2786 -1157.2 GPRESSAVG: 861900 538.37 -15.4232 100.901 -31.2514 609.195 59.9774 126.744 35.1701 -1159.08 ENERGY: 861900 6406.9953 12231.5519 5006.1066 234.3995 -112803.1049 772.4700 2.5552 0.0000 35256.2923 -52892.7340 308.8937 -88149.0264 -52700.5246 309.1090 -12319.4219 -421.6015 455697.9631 -3.3594 -3.8377 SMD 862000 -16.4091 -9.98106 -3.46435 0 -0 77.2438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 862000 -11811.2 309.826 -48.7295 309.826 -12161.6 13.9799 -49.5257 -2.29091 -12629 GPRESSURE: 862000 403.559 67.1897 -194.337 98.1929 78.6892 188.83 64.0697 127.499 -954.008 PRESSAVG: 862000 535.479 6.16261 51.8181 6.16261 630.277 70.087 53.9153 51.6788 -1132.12 GPRESSAVG: 862000 540.333 0.221634 50.2925 3.34245 625.832 80.2938 53.0537 50.6673 -1134.77 TIMING: 862000 CPU: 19670.8, 0.0227638/step Wall: 19670.8, 0.0227638/step, 32.489 hours remaining, 176.097656 MB of memory 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 6426.7848 12310.5363 4997.0323 245.2220 -112874.9531 803.8421 2.0390 0.0000 35192.4932 -52897.0035 308.3347 -88089.4967 -52710.8628 309.0847 -12200.5926 -157.2535 455620.4187 11.2116 10.4650 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 -15.56 -10.2014 -3.54463 0 -0 104.785 PRESSURE: 862100 -11542.7 308.993 188.881 308.993 -11328.3 -79.1933 178.105 -95.0049 -12967.4 GPRESSURE: 862100 868.99 147.227 141.919 202.075 946.071 32.6628 127.124 16.6724 -793.188 PRESSAVG: 862100 456.989 12.5241 -2.62656 12.5241 484.148 -52.0561 -8.66956 -67.2015 -1050.21 GPRESSAVG: 862100 450.931 -2.02242 -8.53645 19.2165 489.429 -48.4281 -13.1049 -63.8007 -1041.7 ENERGY: 862100 6418.3747 12238.9295 5008.7310 224.8478 -113391.3966 1225.0773 2.5011 0.0000 35338.0486 -52934.8866 309.6100 -88272.9352 -52749.7821 310.0112 -11946.1237 340.6243 454174.9047 -36.3583 -33.7818 SMD 862200 -15.1031 -10.4828 -3.35555 0 -0 38.7518 PRESSURE: 862200 -11667.2 492.357 225.994 492.357 -11196.5 128.727 215.963 114.42 -12856.5 GPRESSURE: 862200 579.733 266.435 317.334 207.197 930.685 247.531 267.629 165.3 -801.773 PRESSAVG: 862200 543.444 -33.1618 166.579 -33.1618 603.911 116.118 159.581 103.303 -1101.21 GPRESSAVG: 862200 550.106 -31.3495 164.298 -34.3671 601.043 108.191 160.541 98.4499 -1102.53 ENERGY: 862200 6376.8284 12230.6959 5098.3186 252.8715 -113149.5519 1034.9762 2.4825 0.0000 35288.6232 -52864.7556 309.1770 -88153.3788 -52679.1079 309.6051 -11906.7317 236.2151 455183.2788 15.3830 16.2076 SMD 862300 -14.9163 -10.0431 -3.40904 0 -0 56.9867 PRESSURE: 862300 -12077 108.102 -233.784 108.102 -11895.4 98.5841 -236.913 91.9424 -13447.4 GPRESSURE: 862300 370.67 -48.2948 -186.156 21.4462 605.662 61.731 -62.6975 -69.119 -1185.97 PRESSAVG: 862300 506.018 -18.1788 87.6598 -18.1788 547.343 59.0806 80.0453 49.522 -965.227 GPRESSAVG: 862300 503.138 -5.41218 94.2745 -12.6954 549.965 57.8716 78.3357 50.6674 -964.148 ENERGY: 862300 6373.3358 12264.5885 5018.9869 244.8590 -113136.8647 1088.6301 1.2125 0.0000 35251.1606 -52894.0914 308.8487 -88145.2519 -52711.5853 309.8979 -12473.2450 -69.8778 455450.4045 29.3777 29.6516 SMD 862400 -15.5005 -9.88085 -3.24225 0 0 -1.30431 PRESSURE: 862400 -11955.3 -9.31296 72.6341 -9.31296 -11842.7 84.9816 85.8075 66.8574 -13611.2 GPRESSURE: 862400 319.373 -226.337 64.6617 -105.734 352.032 2.59807 124.44 72.2137 -1388.38 PRESSAVG: 862400 610.269 5.8711 86.0122 5.8711 561.248 52.6525 90.8236 39.3616 -1175.84 GPRESSAVG: 862400 605.356 -7.41265 85.7466 14.4025 563.46 55.1878 93.9598 34.7018 -1174.66 ENERGY: 862400 6433.8171 12299.5716 5063.7945 234.7096 -113079.4682 944.7713 1.8084 0.0000 35234.8897 -52866.1060 308.7062 -88100.9957 -52676.4726 310.5058 -12469.7463 -238.9929 455651.3847 -1.4409 -1.9471 SMD 862500 -15.7188 -9.66718 -2.82136 0 0 -147.867 PRESSURE: 862500 -11753.9 108.334 183.675 108.334 -11471.4 -155.283 193.926 -164.16 -12934.2 GPRESSURE: 862500 569.248 174.671 95.9917 56.0931 517.758 -134.827 134.47 -129.134 -1016.67 PRESSAVG: 862500 632.717 -40.4565 115.811 -40.4565 601.094 -144.022 127.41 -156.274 -1221.38 GPRESSAVG: 862500 627.262 -35.2247 109.544 -61.5894 594.892 -144.402 118.454 -147.521 -1214.05 ENERGY: 862500 6385.4660 12169.9211 5042.2209 256.3820 -113166.8388 1079.1531 1.3846 0.0000 35313.0327 -52919.2783 309.3908 -88232.3109 -52736.9162 310.2551 -12053.1755 23.4454 455076.8660 4.1441 2.7016 SMD 862600 -15.5042 -9.44011 -3.02363 0 0 -77.945 PRESSURE: 862600 -11543 66.1903 74.2806 66.1903 -11231.2 -92.035 87.2739 -85.868 -13201.6 GPRESSURE: 862600 604.397 42.3654 -29.3568 115.556 442.121 -104.374 -87.1569 40.9221 -1359.68 PRESSAVG: 862600 486.88 -115.907 58.5632 -115.907 589.598 -54.2274 71.7766 -57.4831 -1212.69 GPRESSAVG: 862600 487.188 -113.849 72.7792 -109.445 598.696 -62.2116 70.5745 -63.9386 -1227.63 ENERGY: 862600 6421.4917 12188.6432 5043.4794 250.8424 -113309.3223 1212.9008 1.6940 0.0000 35255.6113 -52934.6594 308.8877 -88190.2707 -52754.4217 310.0248 -11991.9292 -104.3892 455839.3274 -45.4048 -47.2472 SMD 862700 -15.2639 -9.58559 -2.95951 0 0 -100.568 PRESSURE: 862700 -11422.6 -139.218 102.315 -139.218 -11469.6 27.003 112.868 29.1988 -13248.2 GPRESSURE: 862700 817.809 -138.485 -130.004 -248.876 550.579 105.805 -23.2374 22.4432 -1195.28 PRESSAVG: 862700 669.152 -76.3068 176.925 -76.3068 595.767 19.3162 189.362 25.1257 -1316.19 GPRESSAVG: 862700 677.466 -77.6565 169.714 -70.6618 592.538 23.118 197.068 30.7896 -1310.63 ENERGY: 862700 6436.1530 12151.8978 5000.0900 248.5760 -113273.0864 1167.5897 2.3769 0.0000 35342.5810 -52923.8219 309.6497 -88266.4029 -52735.6613 309.9987 -12046.8230 57.7033 455314.2822 -17.0916 -13.5406 SMD 862800 -15.6936 -10.0549 -3.06443 0 0 -64.4652 PRESSURE: 862800 -10693.1 95.1161 554.622 95.1161 -11763.5 74.9777 566.978 79.869 -13379 GPRESSURE: 862800 1410.65 -98.7899 270.718 88.6931 795.381 -71.7946 287.212 -51.0894 -1082.5 PRESSAVG: 862800 581.963 -98.686 170.072 -98.686 587.702 -12.8328 180.465 -11.5413 -1175.75 GPRESSAVG: 862800 585.014 -100.746 170.145 -101.923 588.605 -16.9016 178.773 -10.2503 -1169.77 ENERGY: 862800 6403.4954 12108.2352 5004.3794 260.3718 -113350.5083 1413.8755 1.8608 0.0000 35190.1955 -52968.0948 308.3146 -88158.2902 -52782.9148 309.4859 -11945.1996 374.5099 455293.6343 -2.0276 1.2814 SMD 862900 -16.0452 -9.81159 -3.22436 0 0 -9.25512 PRESSURE: 862900 -12114.4 -151.057 88.0402 -151.057 -12242.6 362.809 100.373 357.793 -13923.1 GPRESSURE: 862900 345.613 8.05025 174.828 69.8365 522.003 205.671 -77.885 25.6904 -1570.04 PRESSAVG: 862900 598.378 46.1006 156.61 46.1006 621.594 10.1103 169.945 9.85723 -1294.03 GPRESSAVG: 862900 596.699 46.9734 154.771 48.2744 616.045 23.3181 168.819 0.849333 -1300.13 ENERGY: 862900 6416.2749 12188.4459 4974.4292 262.5865 -113321.6960 1134.7533 1.7647 0.0000 35341.8658 -53001.5758 309.6434 -88343.4416 -52812.3482 310.0182 -12760.0359 -234.1408 455357.0357 -24.6862 -29.1280 SMD 863000 -15.3447 -9.79301 -2.97362 0 0 -96.7088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 863000 -12290.9 141.537 -161.831 141.537 -11968.1 250.144 -144.139 236.742 -13611.4 GPRESSURE: 863000 254.973 24.3706 16.9669 275.022 575.672 137.102 -103.996 123.562 -1330.26 PRESSAVG: 863000 565.728 -34.436 165.046 -34.436 619.311 -1.94732 181.104 -13.6787 -1200.17 GPRESSAVG: 863000 566.999 -39.2141 156.541 -38.3075 621.364 -10.3719 179.464 -3.68439 -1201.84 TIMING: 863000 CPU: 19693.8, 0.0229136/step Wall: 19693.8, 0.0229136/step, 32.6965 hours remaining, 176.097656 MB of memory 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 6503.2618 12244.4682 5038.3340 236.6947 -113256.0185 1140.0389 2.2154 0.0000 35269.1419 -52821.8637 309.0063 -88091.0056 -52640.1106 310.4065 -12623.4389 -166.5387 455087.1633 -5.0442 -4.4919 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 -15.2548 -9.99301 -3.28027 0 -0 9.4737 PRESSURE: 863100 -11959.7 77.6147 -247.994 77.6147 -12036.3 411.838 -234.952 411.64 -13179.9 GPRESSURE: 863100 476.554 348.027 -143.052 242.705 490.286 366.568 -143.564 448.436 -996.706 PRESSAVG: 863100 498.375 -110.869 111.675 -110.869 637.511 124.41 126.554 119.064 -1145.81 GPRESSAVG: 863100 495.855 -112.514 129.312 -106.532 635.829 128.69 134.759 121.456 -1143.22 ENERGY: 863100 6419.6882 12297.8326 4994.3008 273.4128 -113303.2978 1101.3957 1.5788 0.0000 35369.7199 -52845.3689 309.8875 -88215.0888 -52659.4583 310.1222 -12391.9578 -9.9557 454706.0044 -3.3098 -3.8445 SMD 863200 -15.3955 -10.1613 -3.27683 0 -0 7.93035 PRESSURE: 863200 -11224.3 188.84 95.8761 188.84 -11226.3 261.636 112.361 266.537 -12788.2 GPRESSURE: 863200 780.102 96.8737 74.1768 16.2665 1033.58 220.375 -35.5697 403.589 -660.721 PRESSAVG: 863200 581.381 18.8465 49.5585 18.8465 665.96 135.494 62.3977 137.173 -1260.36 GPRESSAVG: 863200 577.142 25.8511 37.4605 19.0171 664.309 124.082 56.972 131.385 -1266.61 ENERGY: 863200 6409.3235 12254.0819 4953.4506 276.1258 -113085.3283 1206.2672 2.5340 0.0000 35140.9102 -52842.6350 307.8828 -87983.5453 -52660.3661 309.9961 -11746.2789 384.3198 455750.5183 -4.3392 -8.3852 SMD 863300 -15.711 -9.99614 -3.22734 0 0 -9.60995 PRESSURE: 863300 -11498.2 549.3 383.637 549.3 -11598.4 341.763 395.712 348.522 -13426.5 GPRESSURE: 863300 620.578 353.977 464.722 214.249 561.421 385.794 336.123 346.228 -1433.48 PRESSAVG: 863300 657.128 51.3449 141.33 51.3449 588.44 89.9107 156.5 93.7333 -1194.81 GPRESSAVG: 863300 660.898 49.6346 136.434 47.7477 590.998 95.0363 147.57 95.5323 -1192.57 ENERGY: 863300 6343.0763 12161.4031 4973.9736 250.6535 -113062.8292 1096.6270 2.7490 0.0000 35398.7596 -52835.5871 310.1419 -88234.3467 -52643.7356 308.7759 -12174.3645 -83.8280 455945.9053 16.9188 19.7754 SMD 863400 -15.8875 -9.96818 -3.11017 0 0 -50.6599 PRESSURE: 863400 -11899.5 378.846 182.02 378.846 -11113 104.465 194.673 106.289 -13118.1 GPRESSURE: 863400 658.748 388.992 117.862 155.964 1029.31 140.194 88.5873 307.014 -896.859 PRESSAVG: 863400 691.649 34.3993 132.754 34.3993 616.046 87.5255 145.614 89.8839 -1299.49 GPRESSAVG: 863400 687.869 38.3243 144.423 36.2807 614.947 89.476 154.517 91.5871 -1299.47 ENERGY: 863400 6398.0638 12304.8301 4940.5720 232.5878 -113505.8356 1400.4248 4.4149 0.0000 35267.7296 -52957.2127 308.9939 -88224.9423 -52770.1596 309.6249 -12043.5142 263.7326 455030.2448 2.7344 1.1160 SMD 863500 -15.5691 -10.1499 -3.14026 0 0 -40.5539 PRESSURE: 863500 -11182.6 104.037 77.3192 104.037 -11511.3 46.6351 88.0772 53.1825 -13511.5 GPRESSURE: 863500 939.738 -97.7238 7.85497 -136.22 536.065 -39.6459 -1.49162 93.4563 -1168.86 PRESSAVG: 863500 607.256 60.343 58.0195 60.343 613.071 69.9678 70.1098 71.7338 -1189.63 GPRESSAVG: 863500 612.447 57.2044 49.7367 63.8148 608.071 75.4588 66.2268 74.0941 -1187.79 ENERGY: 863500 6479.1908 12212.4377 4955.4366 251.9833 -113259.6421 1140.3045 2.1869 0.0000 35340.3559 -52877.7464 309.6302 -88218.1024 -52693.3120 309.8682 -12068.4708 102.3139 455511.5570 10.2313 10.9103 SMD 863600 -15.4476 -9.72957 -3.46814 0 -0 73.0004 PRESSURE: 863600 -11398.9 17.1865 275.911 17.1865 -11308.5 268.089 286.278 262.263 -13730.1 GPRESSURE: 863600 777.883 13.2368 382.243 46.8206 584.476 270.756 415.363 300.138 -1165.34 PRESSAVG: 863600 673.792 -1.28758 -40.907 -1.28758 551.937 34.6271 -28.7032 37.9361 -1274.3 GPRESSAVG: 863600 668.399 -7.18882 -36.8412 -4.77025 557.202 29.2865 -27.3758 32.0017 -1266.13 ENERGY: 863600 6328.0494 12269.6404 4965.0686 267.5166 -113179.3360 1063.7673 2.3008 0.0000 35365.0217 -52917.9711 309.8463 -88282.9928 -52728.3336 309.5002 -12145.8346 65.6730 455582.6812 -16.1896 -13.5092 SMD 863700 -15.4855 -9.79762 -3.26177 0 -0 0.963196 PRESSURE: 863700 -11512.4 338.637 452.29 338.637 -11247.9 -196.439 465.533 -199.672 -13025.9 GPRESSURE: 863700 729.477 179.671 173.046 137.966 915.532 -43.5801 394.632 124.042 -889.006 PRESSAVG: 863700 639.086 98.6656 76.4503 98.6656 672.055 -41.8155 88.5488 -45.8585 -1326.76 GPRESSAVG: 863700 645.192 82.3611 78.3124 92.8729 669.167 -44.7505 84.752 -34.7904 -1330.42 ENERGY: 863700 6325.4378 12253.7428 4989.8276 244.3105 -113581.2029 1339.5033 3.6490 0.0000 35425.7557 -52998.9762 310.3784 -88424.7319 -52806.3322 310.0552 -11928.7443 252.0012 454627.5497 -5.2053 -5.3536 SMD 863800 -16.0366 -10.0568 -2.87894 0 0 -132.38 PRESSURE: 863800 -11416.9 242.477 403.382 242.477 -11516.1 -106.746 419.628 -115.202 -13216.5 GPRESSURE: 863800 673.452 171.941 228.503 44.6848 309.927 -6.106 278.16 -10.3349 -1344.72 PRESSAVG: 863800 748.733 -9.84655 145.667 -9.84655 566.551 -132.656 162.033 -139.006 -1266.55 GPRESSAVG: 863800 743.867 7.93876 153.111 -0.0724154 568.415 -122.107 162.971 -146.967 -1271.26 ENERGY: 863800 6385.1762 12338.0891 4929.5857 240.1992 -113292.0811 1182.9969 4.2605 0.0000 35296.5353 -52915.2382 309.2463 -88211.7735 -52724.8611 309.7289 -12049.8654 -120.4453 456050.9228 16.2433 13.6727 SMD 863900 -15.7092 -9.77898 -2.70466 0 0 -193.271 PRESSURE: 863900 -11832.5 196.309 409.681 196.309 -11806.5 210.594 422.13 211.958 -13410.4 GPRESSURE: 863900 163.496 80.2186 199.729 64.1839 159.375 213.431 89.6741 285.854 -1471.25 PRESSAVG: 863900 621.621 22.0828 177.2 22.0828 617.925 109.341 192.391 103.229 -1263.06 GPRESSAVG: 863900 623.867 24.7706 173.878 28.2623 616.336 112.931 183.333 97.6566 -1261.35 ENERGY: 863900 6415.7043 12296.4951 4939.8143 246.4140 -112973.0310 864.5817 2.1319 0.0000 35322.1017 -52885.7881 309.4703 -88207.8898 -52699.3522 309.9648 -12349.7919 -382.7943 457315.9150 -7.8369 -7.0481 SMD 864000 -15.6091 -9.8713 -3.18673 0 0 -26.1473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 864000 -11549.6 -290.324 305.278 -290.324 -11539.5 -87.6846 315.589 -89.3016 -13286.7 GPRESSURE: 864000 481.455 33.573 225.421 24.5914 435.456 -128.955 240.178 33.8009 -1141.05 PRESSAVG: 864000 640.77 -28.3934 173.174 -28.3934 522.504 47.2217 185.668 48.1843 -1173.56 GPRESSAVG: 864000 641.929 -21.4073 175.897 -31.7407 525.645 42.1556 196.838 49.9858 -1164.7 TIMING: 864000 CPU: 19716.6, 0.022834/step Wall: 19716.6, 0.022834/step, 32.5765 hours remaining, 176.097656 MB of memory 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 6356.4855 12233.9526 5016.9681 263.6458 -113473.5764 1326.6161 2.0932 0.0000 35246.1046 -53027.7105 308.8044 -88273.8151 -52836.4596 309.7915 -12125.2859 -74.7124 456533.8032 -3.4301 0.9587 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 -15.9194 -9.92463 -3.57776 0 -0 109.348 PRESSURE: 864100 -11671.8 -398.789 55.5951 -398.789 -12299.3 53.4138 64.9423 54.5419 -13948 GPRESSURE: 864100 596.713 -293.526 137.347 -224.234 143.153 -26.5304 153.629 4.92963 -1476.52 PRESSAVG: 864100 664.084 -85.5346 172.298 -85.5346 622.455 56.4849 181.585 57.3896 -1344.79 GPRESSAVG: 864100 664.761 -90.1406 173.315 -90.2712 626.001 54.9476 168.006 64.8901 -1350.24 ENERGY: 864100 6327.9882 12243.1405 4967.9087 239.9390 -113489.5567 1344.7449 2.1247 0.0000 35310.8585 -53052.8524 309.3718 -88363.7109 -52861.8829 309.0909 -12639.6896 -245.5524 457303.5835 -19.4158 -19.8261 SMD 864200 -16.125 -9.84505 -3.06487 0 0 -69.1773 PRESSURE: 864200 -11257 -84.2158 -39.4782 -84.2158 -11887.7 76.7091 -35.6043 71.5046 -13456.5 GPRESSURE: 864200 775.11 -22.801 180.644 -26.9899 670.219 -103.293 205.076 -64.1059 -882.453 PRESSAVG: 864200 609.292 -51.4065 114.947 -51.4065 620.294 65.1259 122.957 60.3745 -1297.12 GPRESSAVG: 864200 609.973 -61.6833 109.569 -53.8532 623.636 56.023 139.447 49.8035 -1297.95 ENERGY: 864200 6371.4640 12396.9293 5037.2690 242.4508 -113442.4746 1268.1901 2.1627 0.0000 35181.9394 -52942.0694 308.2423 -88124.0088 -52751.0017 308.9068 -12200.4076 187.6256 456297.2091 -22.5106 -21.4481 LDB: ============= START OF LOAD BALANCING ============== 19729.8 LDB: ============== END OF LOAD BALANCING =============== 19729.8 SMD 864300 -15.7323 -9.57722 -2.8086 0 0 -158.553 PRESSURE: 864300 -11298.3 15.9799 -364.028 15.9799 -11380.4 110.14 -353.45 105.567 -13410.1 GPRESSURE: 864300 794.594 -17.4205 -193.889 80.838 934.952 -84.0188 -218.761 -193.806 -1279.54 PRESSAVG: 864300 733.173 -86.0376 -59.4638 -86.0376 624.973 9.11897 -53.4311 4.62837 -1414.31 GPRESSAVG: 864300 734.745 -74.0913 -56.2096 -88.5596 610.792 15.7293 -59.1633 15.2433 -1413.58 ENERGY: 864300 6319.5617 12248.0101 4998.2527 256.5620 -113638.3211 1332.1451 2.4577 0.0000 35405.6466 -53075.6852 310.2023 -88481.3318 -52889.7442 309.7932 -12029.5855 150.0015 456727.1669 -18.7212 -22.6797 LDB: ============= START OF LOAD BALANCING ============== 19732.1 LDB: TIME 19732.1 LOAD: AVG 1.56515 MAX 1.6255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28682 LDB: TIME 19732.1 LOAD: AVG 1.56515 MAX 1.6255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28682 LDB: ============== END OF LOAD BALANCING =============== 19732.1 SMD 864400 -16.0937 -9.63599 -3.70359 0 -0 152.017 PRESSURE: 864400 -11473.1 -122.297 -365.182 -122.297 -12118.9 -32.2958 -369.598 -36.2522 -13586.3 GPRESSURE: 864400 795.917 8.89343 -155.626 -114.701 394.938 -13.9427 -208.09 -54.9805 -1385.15 PRESSAVG: 864400 759.965 -2.52263 -46.2477 -2.52263 474.462 -67.6883 -40.9635 -70.6193 -1284.07 GPRESSAVG: 864400 767.886 -2.29734 -53.9848 -0.405844 470.462 -69.5544 -42.7072 -73.979 -1280.59 ENERGY: 864400 6354.0023 12195.7906 4978.2426 232.2910 -113590.0381 1488.4573 1.2272 0.0000 35186.9871 -53153.0400 308.2865 -88340.0271 -52963.9784 309.8010 -12392.7666 -64.7643 456490.5494 -16.5493 -14.0802 SMD 864500 -15.2792 -9.97453 -4.06954 0 -0 278.799 PRESSURE: 864500 -11955.1 -197.354 -1.76811 -197.354 -11310.1 -378.795 -0.171755 -396.121 -13258.3 GPRESSURE: 864500 578.083 -34.734 54.6655 -123.367 922.899 -139.612 -35.5411 -237.787 -1242.69 PRESSAVG: 864500 593.07 -140.227 1.03815 -140.227 588.367 -125.309 -4.23982 -131.772 -1193.74 GPRESSAVG: 864500 590.293 -150.565 4.66264 -140.95 601.461 -118.39 9.56693 -138.196 -1203.02 ENERGY: 864500 6316.7891 12304.1687 4972.6365 253.1023 -113435.4568 1198.3986 2.1463 0.0000 35289.0567 -53099.1586 309.1808 -88388.2153 -52909.6264 309.1953 -12174.5144 86.0961 456425.1668 -4.0996 -3.7548 SMD 864600 -14.625 -10.1256 -3.6263 0 -0 124.47 PRESSURE: 864600 -12056.6 -503.442 -96.0628 -503.442 -11166.7 5.61841 -91.3199 -8.31361 -13737.9 GPRESSURE: 864600 519.291 -304.664 -3.17872 -102.808 909.859 160.565 -178.299 61.7324 -1687.35 PRESSAVG: 864600 528.443 -160.249 81.4266 -160.249 650.797 -88.3316 84.0928 -103.958 -1254.41 GPRESSAVG: 864600 516.21 -149.62 85.9182 -168.45 646.892 -87.8059 78.3079 -98.2724 -1254.79 ENERGY: 864600 6334.1594 12211.4036 4991.6445 261.4290 -113162.3472 1186.7279 1.5292 0.0000 35097.5396 -53077.9140 307.5028 -88175.4536 -52892.0784 308.4266 -12320.4173 -86.0674 456425.5763 -25.0555 -30.5610 SMD 864700 -15.0047 -10.0464 -3.16708 0 0 -35.4079 PRESSURE: 864700 -11497 -344.275 -114.157 -344.275 -11475.7 -6.14133 -102.989 -18.5509 -12479.7 GPRESSURE: 864700 1047.54 -215.567 -231.548 -330.872 983.356 -30.8367 -25.1344 -93.9742 -588.687 PRESSAVG: 864700 625.599 -143.461 16.508 -143.461 578.515 -129.327 24.8268 -144.8 -1174.55 GPRESSAVG: 864700 636.254 -146.997 14.9192 -142.652 580.465 -126.184 29.4106 -144.787 -1180.62 ENERGY: 864700 6327.1900 12194.1437 4986.5742 261.2274 -113494.8856 1292.6060 2.0726 0.0000 35320.8870 -53110.1846 309.4596 -88431.0716 -52920.4807 308.5270 -11817.4799 480.7368 455677.2566 9.8532 12.0320 SMD 864800 -15.6152 -10.0546 -2.89337 0 0 -130.841 PRESSURE: 864800 -11946.1 -239.747 -60.7924 -239.747 -12072.5 192.384 -43.942 186.792 -13851.4 GPRESSURE: 864800 107.003 -47.496 119.379 -321.956 29.8631 61.6687 -95.8915 177.584 -1916.9 PRESSAVG: 864800 651.416 -118.838 35.0974 -118.838 512.962 -81.2878 47.5156 -86.8671 -1185.45 GPRESSAVG: 864800 638.171 -118.213 35.0265 -111.329 510.401 -93.7997 37.6046 -82.4562 -1173.14 ENERGY: 864800 6427.3816 12099.3761 5066.2075 242.6543 -112885.6021 1010.3389 1.8693 0.0000 35029.6225 -53008.1520 306.9078 -88037.7744 -52835.2125 308.2102 -12623.3105 -593.3433 457440.0432 -7.0230 -8.1879 SMD 864900 -15.8791 -9.84632 -2.93079 0 0 -118.186 PRESSURE: 864900 -11692.1 -266.361 -288.516 -266.361 -11980.2 -158.093 -274.218 -161.852 -13099.3 GPRESSURE: 864900 477.497 -210.673 -49.4813 -139.089 90.28 -38.9433 -110.338 -81.1175 -1271.74 PRESSAVG: 864900 740.402 -116.4 -2.93447 -116.4 539.155 -43.0551 14.4976 -46.5868 -1218.28 GPRESSAVG: 864900 740.417 -120.35 -4.73688 -110.24 529.339 -27.6852 16.3832 -44.6885 -1219.56 ENERGY: 864900 6390.0491 12197.3643 5027.3223 268.7105 -113286.4809 1235.6318 2.8426 0.0000 35134.3839 -53030.1763 307.8256 -88164.5603 -52843.1615 308.0465 -12257.2141 -234.6547 456762.1594 20.4252 16.7323 SMD 865000 -15.8333 -9.65177 -3.25119 0 0 -7.22774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 865000 -11314.8 -219.747 -298.221 -219.747 -11557.2 -365.912 -289.839 -370.929 -12554.6 GPRESSURE: 865000 1088.87 -126.302 -202.87 -93.9671 611.033 -71.6106 -9.99477 -121.702 -573.965 PRESSAVG: 865000 628.459 -104.184 -32.3986 -104.184 613.391 -154.281 -22.0007 -158.591 -1309.46 GPRESSAVG: 865000 637.902 -100.339 -33.1183 -103.647 622.245 -162.76 -12.6835 -160.607 -1307.55 TIMING: 865000 CPU: 19739.4, 0.0227938/step Wall: 19739.4, 0.0227938/step, 32.5128 hours remaining, 176.097656 MB of memory 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 6324.2033 12210.8991 5079.0217 263.2324 -113457.5386 1319.7041 3.2244 0.0000 35273.2428 -52984.0108 309.0422 -88257.2537 -52796.2360 308.9503 -11808.8851 375.3122 454642.7519 -22.5362 -15.8020 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 -15.7532 -9.94065 -3.45017 0 -0 61.549 PRESSURE: 865100 -12177.8 -139.563 -212.008 -139.563 -11549.2 -75.8793 -211.841 -68.3139 -13681.4 GPRESSURE: 865100 364.105 -121.312 -236.901 -74.8412 491.177 -8.69672 -24.6667 -41.7582 -1560.83 PRESSAVG: 865100 599.209 -58.8379 -0.842021 -58.8379 587.994 -28.6241 2.21154 -28.4197 -1091.87 GPRESSAVG: 865100 596.79 -70.4232 -0.99378 -62.8535 592.293 -24.0943 -17.7007 -33.5267 -1092.82 ENERGY: 865100 6329.8963 12130.0129 5129.5895 249.3621 -113145.6377 1156.7427 1.2675 0.0000 35284.0532 -52864.7136 309.1369 -88148.7668 -52677.5991 309.7468 -12469.4909 -235.1838 455851.3478 31.7788 32.0865 SMD 865200 -15.9359 -9.71887 -3.25331 0 0 -7.18605 PRESSURE: 865200 -11838.6 -82.4599 -137.673 -82.4599 -11954.9 -354.251 -129.751 -345.982 -12725.9 GPRESSURE: 865200 667.232 -134.475 -29.8575 -57.223 218.532 -149.723 55.5675 -265.022 -730.816 PRESSAVG: 865200 635.985 -116.889 47.1732 -116.889 492.499 -134.968 53.61 -126.28 -1086.59 GPRESSAVG: 865200 631.1 -97.6459 42.0485 -123.516 488.953 -140.652 67.3002 -118.231 -1091.49 ENERGY: 865200 6377.2122 12137.6580 5080.5647 228.8627 -112906.6042 1081.6977 1.0932 0.0000 35166.7869 -52832.7287 308.1095 -87999.5156 -52647.9134 309.3344 -12173.1416 51.6491 456071.6662 13.9654 9.5198 SMD 865300 -15.8242 -9.84258 -3.13768 0 0 -47.705 PRESSURE: 865300 -11719.7 10.1291 6.57386 10.1291 -11535.3 402.965 24.3295 403.797 -13038.8 GPRESSURE: 865300 341.817 -210.833 207.695 -180.78 515.869 615.484 209.814 353.959 -1076.47 PRESSAVG: 865300 600.847 -105.062 28.7521 -105.062 393.555 2.1176 39.1424 8.80579 -981.668 GPRESSAVG: 865300 599.685 -111.89 42.0069 -97.2379 391.344 0.946972 35.0123 5.4281 -975.69 ENERGY: 865300 6278.2770 12296.9606 5081.7972 271.3190 -113148.4361 1124.4586 2.9567 0.0000 35271.2061 -52821.4610 309.0244 -88092.6670 -52631.7190 308.9299 -12097.9169 -72.9278 456484.9969 4.2446 5.1130 SMD 865400 -15.4072 -10.0401 -3.61234 0 -0 116.842 PRESSURE: 865400 -10860.5 -9.39165 180.345 -9.39165 -11888.7 -306.3 199.054 -312.511 -12944.6 GPRESSURE: 865400 1016.65 35.3872 87.6653 140.238 541.921 -141.595 142.159 -24.8189 -1090.74 PRESSAVG: 865400 776.956 -126.941 38.3889 -126.941 434.425 32.9274 57.2782 26.5226 -1200.75 GPRESSAVG: 865400 778.032 -126.874 35.9764 -132.143 435.345 39.6654 53.4049 17.0918 -1204.77 ENERGY: 865400 6320.4224 12316.5188 5015.1616 252.3804 -113543.1213 1399.7994 3.6183 0.0000 35439.1641 -52796.0560 310.4959 -88235.2202 -52619.5548 309.9654 -11897.9694 155.9459 457008.3803 3.5428 2.8702 SMD 865500 -15.3553 -9.89933 -3.78655 0 -0 177.016 PRESSURE: 865500 -11216.8 -93.3974 20.4758 -93.3974 -12284.9 -198.964 42.5025 -198.69 -13646.3 GPRESSURE: 865500 464.067 -217.388 -63.7671 -126.265 11.8474 -273.669 1.53538 -40.5625 -1597.94 PRESSAVG: 865500 689.375 -20.3799 -26.2666 -20.3799 498.184 -102.459 -7.00095 -107.155 -1129.94 GPRESSAVG: 865500 684.945 -14.1463 -32.4085 -16.843 496.252 -101.252 0.592086 -101.874 -1129.57 ENERGY: 865500 6495.4700 12246.9304 5051.8162 270.7047 -112917.3951 998.8569 3.5986 0.0000 34996.5505 -52853.4677 306.6180 -87850.0182 -52676.2594 309.0183 -12382.6820 -374.0082 458796.7617 19.2059 17.2086 SMD 865600 -15.4686 -9.56326 -3.43542 0 -0 54.6886 PRESSURE: 865600 -11280.2 20.4865 -260.454 20.4865 -12031.6 -5.2585 -236.84 -18.9744 -12631.3 GPRESSURE: 865600 750.496 -138.106 -125.766 -338.866 504.611 -273.037 -125.57 -121.66 -853.528 PRESSAVG: 865600 614.067 -85.2031 53.8806 -85.2031 454.005 -64.3866 75.8869 -73.2652 -1150.18 GPRESSAVG: 865600 630.315 -90.6952 54.0835 -78.1379 457.97 -70.0356 72.7978 -83.9271 -1149.18 ENERGY: 865600 6401.7623 12417.2886 4980.2151 256.2628 -113491.2393 1511.6644 4.3737 0.0000 35053.3446 -52866.3277 307.1156 -87919.6723 -52692.2781 309.2370 -11981.0613 133.8599 457421.0023 -27.3693 -20.2984 SMD 865700 -15.6919 -9.57592 -2.98942 0 0 -100.599 PRESSURE: 865700 -11921.4 104.897 371.106 104.897 -11962.3 -76.9109 393.31 -89.496 -13013.2 GPRESSURE: 865700 253.65 -259.402 179.208 -227.111 460.001 -67.6321 200.316 -173.148 -1314.32 PRESSAVG: 865700 640.979 -84.8959 3.60622 -84.8959 419.372 -33.956 26.8372 -44.9834 -1045.99 GPRESSAVG: 865700 637.957 -101.355 13.7778 -84.816 418.445 -40.1677 15.7779 -34.5673 -1052.74 ENERGY: 865700 6379.7727 12260.4427 5115.2897 247.1692 -113367.1657 1284.7116 4.5886 0.0000 35181.7016 -52893.4897 308.2402 -88075.1913 -52707.8589 309.5248 -12298.9683 -200.2215 457629.9152 4.7877 1.2220 SMD 865800 -15.5195 -9.53597 -2.96574 0 0 -109.173 PRESSURE: 865800 -12000 359.391 -91.9904 359.391 -12190.7 -353.735 -71.6716 -367.25 -13731.5 GPRESSURE: 865800 476.733 147.591 -106.822 134.434 297.898 -235.798 -229.807 -159.613 -1457.34 PRESSAVG: 865800 611.209 -11.6505 83.7907 -11.6505 493.329 -82.0851 105.68 -94.8543 -1074.96 GPRESSAVG: 865800 607.857 -7.26595 79.9814 -11.3848 499.538 -84.2316 107.498 -82.9072 -1069.69 ENERGY: 865800 6501.0604 12196.1982 5020.9511 250.3350 -113170.1196 1319.6372 3.8574 0.0000 35070.9099 -52807.1704 307.2695 -87878.0803 -52618.9627 308.8463 -12640.7401 -227.5713 457728.1274 9.8602 12.5684 SMD 865900 -15.1459 -9.45333 -3.12708 0 0 -53.47 PRESSURE: 865900 -11594.7 248.474 242.676 248.474 -11305.2 -281.636 265.635 -318.361 -12695.6 GPRESSURE: 865900 1018.4 29.0553 27.7013 5.45591 1162.3 -281.117 40.0469 -203.66 -719.03 PRESSAVG: 865900 532.787 56.7166 -18.137 56.7166 547.333 -97.127 2.92894 -120.649 -944.215 GPRESSAVG: 865900 537.017 57.2554 -20.3877 42.6849 530.436 -87.5561 13.9881 -137.943 -949.226 ENERGY: 865900 6387.7165 12366.0264 4983.7633 219.9141 -113483.1731 1514.8883 6.6019 0.0000 35194.3342 -52809.9285 308.3509 -88004.2626 -52625.3806 309.4724 -11865.1748 487.2241 456095.7260 45.3017 39.4089 SMD 866000 -15.2416 -9.78363 -3.18183 0 0 -34.7989 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 866000 -11791.7 151.37 96.1512 151.37 -11939.8 -409.776 121.97 -449.015 -13243.5 GPRESSURE: 866000 566.188 106.581 -245.81 179.455 528.23 -38.2851 0.592366 -286.352 -1244.56 PRESSAVG: 866000 529.385 -2.87221 12.8366 -2.87221 621.859 -186.609 40.9409 -224.955 -1093.85 GPRESSAVG: 866000 519.756 6.7175 18.3788 8.04437 628.171 -183.51 31.7256 -216.933 -1091.56 TIMING: 866000 CPU: 19762.3, 0.0229255/step Wall: 19762.3, 0.0229255/step, 32.6943 hours remaining, 176.097656 MB of memory 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 6395.1842 12259.3574 4959.2256 221.4078 -113370.9420 1300.9405 9.3072 0.0000 35240.2976 -52985.2217 308.7536 -88225.5193 -52797.6382 309.7901 -12324.9834 -50.0468 456871.4745 19.1315 18.7903 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 -15.8289 -9.80625 -3.76366 0 -0 166.978 PRESSURE: 866100 -11283.9 51.8724 -146.946 51.8724 -12060.9 -624.82 -123.145 -659.624 -13170.4 GPRESSURE: 866100 707.443 -60.8437 -39.068 116.99 290.587 -285.47 23.7245 -304.378 -1452.33 PRESSAVG: 866100 666.774 21.0768 -50.2496 21.0768 541.579 -26.1149 -26.3538 -63.443 -1124.13 GPRESSAVG: 866100 660.675 24.5028 -54.2877 19.3016 545.572 -36.0422 -11.0334 -66.8235 -1121.45 ENERGY: 866100 6366.1304 12243.5010 5034.5917 237.5739 -113215.2157 1161.1600 5.9151 0.0000 35251.8206 -52914.5229 308.8545 -88166.3435 -52728.0155 309.2691 -12171.7561 -151.4333 457519.9858 28.0748 28.2648 SMD 866200 -15.6414 -9.47901 -3.88939 0 -0 210.309 PRESSURE: 866200 -11870.4 6.73269 -168.057 6.73269 -11578.3 -371.708 -144.946 -395.315 -12549.3 GPRESSURE: 866200 489.251 178.852 -36.5838 27.548 561.014 -145.426 103.455 -299.962 -1000.34 PRESSAVG: 866200 487.543 29.612 -8.74227 29.612 544.768 -107.97 12.2122 -137.964 -1038.95 GPRESSAVG: 866200 494.313 22.5959 -10.5468 34.0827 546.855 -101.748 9.80844 -152.538 -1046.61 ENERGY: 866200 6403.4860 12171.2223 5029.2010 229.8944 -113287.2494 1227.0240 3.5824 0.0000 35301.6436 -52921.1958 309.2910 -88222.8394 -52731.0451 309.0459 -11999.3139 16.6422 456850.6076 -2.2132 -1.8134 SMD 866300 -15.3796 -9.93983 -3.44766 0 -0 56.506 PRESSURE: 866300 -11499 11.9606 -175.316 11.9606 -11806.5 -300.093 -147.459 -316.768 -12729.6 GPRESSURE: 866300 584.698 165.146 -34.7321 -23.736 421.687 -79.9949 -85.7548 -241.415 -885.634 PRESSAVG: 866300 460.623 7.08664 -17.2487 7.08664 556.353 -127.797 11.0777 -149.132 -1080.85 GPRESSAVG: 866300 457.604 10.6351 -16.573 1.23615 552.435 -131.48 5.34477 -128.617 -1074.38 ENERGY: 866300 6366.4764 12156.0404 4975.3132 250.3755 -113231.5331 1140.9931 4.7866 0.0000 35442.9973 -52894.5506 310.5295 -88337.5479 -52702.2859 309.4199 -12011.6841 40.2503 456659.0541 -21.2907 -21.4476 SMD 866400 -15.3049 -9.83819 -3.15568 0 0 -45.272 PRESSURE: 866400 -11688 -19.1923 127.333 -19.1923 -11180.6 0.872892 147.996 -10.4194 -12937.1 GPRESSURE: 866400 509.625 18.0587 65.0966 169.649 1056.31 -47.7262 143.758 67.0823 -937.27 PRESSAVG: 866400 542.518 -30.9764 -29.3687 -30.9764 559.325 -86.3706 -4.44898 -102.656 -1041.22 GPRESSAVG: 866400 544.213 -31.14 -22.6854 -26.1556 562.683 -83.4558 -0.973079 -102.795 -1037.59 ENERGY: 866400 6462.7861 12211.8110 4969.4896 237.0772 -113341.2253 1300.3977 3.8636 0.0000 35250.9731 -52904.8268 308.8471 -88155.7999 -52720.6576 309.4860 -11935.2182 209.5549 456060.3599 20.2080 23.1019 SMD 866500 -15.5382 -10.0943 -2.87043 0 0 -144.713 PRESSURE: 866500 -11697.6 274.417 -13.7956 274.417 -11796.7 -11.9929 5.96901 -18.1184 -13432.4 GPRESSURE: 866500 205.34 103.432 -45.0399 59.626 421.914 65.6205 -37.9877 -155.804 -1755.86 PRESSAVG: 866500 573.883 3.31488 82.7838 3.31488 573.347 -45.5338 100.65 -55.2438 -1203.99 GPRESSAVG: 866500 576.065 -1.58839 67.9368 -6.80713 575.355 -49.4103 113.248 -65.4287 -1204.35 ENERGY: 866500 6451.1046 12316.5654 5018.5829 227.5960 -112963.9691 925.2770 3.6458 0.0000 35127.3880 -52893.8095 307.7643 -88021.1975 -52702.2205 308.7324 -12308.9003 -376.2015 457501.3151 -18.9210 -17.6417 SMD 866600 -15.8652 -10.2074 -2.66946 0 0 -214.876 PRESSURE: 866600 -11310.3 291.489 387.872 291.489 -11807.2 -304.847 416.32 -308.134 -13404.7 GPRESSURE: 866600 879.26 124.178 245.215 44.2225 870.619 31.8033 124.342 -54.8957 -1312.31 PRESSAVG: 866600 593.862 -25.4861 166.295 -25.4861 598.929 -107.715 192.08 -113.287 -1103.02 GPRESSAVG: 866600 592.789 -25.0351 178.251 -24.9349 605.514 -108.911 173.273 -104.827 -1110.17 ENERGY: 866600 6498.1027 12225.2015 5040.2076 239.3360 -113234.3519 1183.3621 4.4984 0.0000 35077.6383 -52966.0053 307.3285 -88043.6435 -52781.2569 308.8021 -12174.0630 145.8557 455892.2556 29.9247 29.3767 SMD 866700 -15.5024 -9.85936 -2.67556 0 0 -213.107 PRESSURE: 866700 -11510 361.447 405.435 361.447 -12172.7 74.6001 432.493 55.9991 -12851.7 GPRESSURE: 866700 768.453 100.007 118.791 191.253 498.74 -45.8446 313.377 107.388 -863.488 PRESSAVG: 866700 713.025 -35.0195 106.39 -35.0195 460.755 -18.9096 133.239 -26.5952 -1212.15 GPRESSAVG: 866700 718.764 -32.3961 103.35 -32.0785 454.635 -26.1196 138.862 -15.097 -1209.95 ENERGY: 866700 6337.4544 12197.2070 5037.0177 244.1279 -113107.6633 1016.7452 4.7718 0.0000 35302.4683 -52967.8710 309.2983 -88270.3394 -52782.9475 308.9306 -12178.1122 134.5682 455104.1247 -12.7896 -12.1819 SMD 866800 -15.3301 -9.95452 -3.18463 0 0 -36.6054 PRESSURE: 866800 -11192 265.296 189.267 265.296 -11898.9 187.757 213.955 167.285 -12632.8 GPRESSURE: 866800 680.181 105.26 209.71 -45.0421 795.06 109.518 254.315 -16.894 -983.834 PRESSAVG: 866800 669.706 -48.9749 157.171 -48.9749 452.714 -29.029 183.703 -48.7339 -1174.61 GPRESSAVG: 866800 664.751 -55.1277 163.483 -42.3373 455.751 -25.1054 178.411 -64.2271 -1175.36 ENERGY: 866800 6350.6583 12306.7744 5003.3985 237.6866 -112996.3740 1045.8374 4.3980 0.0000 35157.1621 -52890.4587 308.0252 -88047.6208 -52707.8998 308.9152 -11907.9000 163.8024 455149.4797 -17.3963 -18.2849 SMD 866900 -14.8861 -10.1263 -3.42553 0 -0 46.7343 PRESSURE: 866900 -11116.8 413.355 91.5166 413.355 -11846.4 -56.8229 108.895 -79.4471 -12695.5 GPRESSURE: 866900 1095.04 -8.19434 -49.6874 288.054 669.965 -111.244 -75.4419 57.7571 -607.585 PRESSAVG: 866900 649.24 29.6809 137.67 29.6809 541.876 -22.6241 156.89 -46.505 -1120.86 GPRESSAVG: 866900 654.976 39.0168 125.489 16.9735 538.714 -17.0042 155.656 -46.1122 -1118.53 ENERGY: 866900 6354.6444 12104.5451 4979.8023 253.4826 -113205.3058 1255.2070 4.0048 0.0000 35312.8548 -52940.7648 309.3893 -88253.6196 -52761.6628 309.8291 -11886.2166 385.8064 455072.2334 23.4180 25.0528 SMD 867000 -14.295 -10.2059 -3.13244 0 0 -55.4317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 867000 -11080.8 249.935 395.022 249.935 -12521.9 240.523 418.892 222.091 -13365.5 GPRESSURE: 867000 878.787 177.746 102.726 133.172 -136.867 29.966 273.499 69.3403 -1029.8 PRESSAVG: 867000 708.862 81.4705 128.346 81.4705 468.2 15.8255 151.046 -3.13286 -1100.45 GPRESSAVG: 867000 710.947 86.3653 128.683 82.547 464.292 14.621 153.162 0.114838 -1098 TIMING: 867000 CPU: 19785.2, 0.0228534/step Wall: 19785.2, 0.0228534/step, 32.5851 hours remaining, 176.097656 MB of memory 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 6497.7340 12172.5417 4996.7393 240.9417 -113352.6557 1213.7100 3.6417 0.0000 35272.5530 -52954.7942 309.0362 -88227.3472 -52773.2360 309.6707 -12322.7215 -95.9611 455286.1315 25.5380 25.7478 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 -14.2192 -9.79066 -3.35418 0 -0 21.2553 PRESSURE: 867100 -11625.1 402.066 -101.499 402.066 -11745.6 42.0444 -84.0756 25.2455 -13684.5 GPRESSURE: 867100 408.621 94.1408 -135.031 13.4643 516.07 -26.1287 -41.1043 6.47564 -1450.26 PRESSAVG: 867100 657.043 23.9773 119.571 23.9773 463.258 20.9744 137.843 6.38784 -1172.39 GPRESSAVG: 867100 651.887 9.57522 119.984 26.5262 461.479 10.6207 137.439 12.2815 -1173.98 ENERGY: 867100 6446.1926 12171.3988 5011.0729 240.4568 -113122.3019 1032.0629 3.3102 0.0000 35209.2903 -53008.5175 308.4819 -88217.8078 -52828.7662 309.8553 -12351.7197 -175.1897 455769.9756 -17.3624 -20.2036 SMD 867200 -14.7573 -10.0819 -3.27216 0 0 -7.58697 PRESSURE: 867200 -11804 335.344 238.194 335.344 -12030.1 -184.821 251.664 -197.98 -13309.7 GPRESSURE: 867200 678.084 257.598 162.779 -8.07342 213.4 -155.741 -7.07623 -116.132 -1272.99 PRESSAVG: 867200 752.634 15.3631 84.1821 15.3631 513.549 -12.2639 97.1198 -25.5258 -1191.45 GPRESSAVG: 867200 751.913 11.9811 88.5317 30.0845 513.689 -8.21043 102.778 -29.4732 -1201.54 ENERGY: 867200 6416.7746 12165.3822 4974.4425 260.0402 -112892.9163 970.0705 2.7863 0.0000 35128.8109 -52974.6091 307.7768 -88103.4200 -52784.4925 308.5218 -12381.2707 -127.1697 456308.3034 24.9103 21.3549 SMD 867300 -15.5923 -10.1393 -3.10191 0 0 -67.0778 PRESSURE: 867300 -11692.5 295.965 95.2635 295.965 -11163.3 125.007 115.26 114.831 -13191.6 GPRESSURE: 867300 768.724 217.784 159.73 47.6272 830.353 275.298 237.226 13.2788 -1041.29 PRESSAVG: 867300 580.957 15.626 135.64 15.626 546.988 -1.93614 152.956 -13.9437 -1274.82 GPRESSAVG: 867300 587.191 21.8316 144.772 8.58586 542.02 4.7251 147.747 -8.37921 -1273.1 ENERGY: 867300 6364.4499 12146.2320 4957.4187 233.6573 -113287.5457 1267.4855 2.6138 0.0000 35428.1920 -52887.4966 310.3998 -88315.6885 -52694.2352 308.6188 -12015.8139 185.9285 455555.8306 -48.9592 -47.9623 SMD 867400 -15.7754 -9.87416 -3.09372 0 0 -70.2705 PRESSURE: 867400 -11979.5 -65.0888 -264.306 -65.0888 -11065.3 380.946 -242.547 372.933 -13417.1 GPRESSURE: 867400 382.305 -72.3038 -137.293 -137.328 803.199 369.999 64.2176 88.565 -1401.88 PRESSAVG: 867400 695.872 -110.282 18.3926 -110.282 647.051 60.6594 39.5018 50.0216 -1265.61 GPRESSAVG: 867400 697.389 -96.4377 13.7369 -108.883 642.71 62.4725 46.7728 42.2401 -1265.13 ENERGY: 867400 6373.2138 12146.4005 4966.9912 261.9105 -113312.6916 1337.0053 2.5960 0.0000 35272.1910 -52952.3833 309.0330 -88224.5743 -52768.2342 309.9285 -12153.9391 -72.1251 456234.0446 25.7719 24.9909 SMD 867500 -14.8139 -9.62822 -3.22273 0 0 -25.8003 PRESSURE: 867500 -11927.9 -118.066 241.26 -118.066 -11239.9 331.75 263.381 320.463 -13546.5 GPRESSURE: 867500 455.439 -45.0422 266.212 -77.449 613.804 205.225 233.466 123.432 -1578.98 PRESSAVG: 867500 528.859 102.36 117.13 102.36 658.472 74.0804 138.785 66.897 -1247.68 GPRESSAVG: 867500 520.639 90.3479 108.152 98.742 670.691 73.5725 139.437 55.3956 -1243.41 ENERGY: 867500 6518.3217 12190.7535 5015.6398 242.9413 -113407.6056 1430.7901 3.8565 0.0000 35094.0243 -52911.2784 307.4720 -88005.3027 -52726.8283 309.0066 -12238.1147 -169.9137 456879.0313 -20.1153 -17.3590 SMD 867600 -14.626 -10.0697 -3.02102 0 0 -96.2231 PRESSURE: 867600 -11658.1 -0.0603771 258.333 -0.0603771 -11183 188.783 279.415 173.185 -13204.2 GPRESSURE: 867600 922.168 92.116 280.869 185.582 644.313 252.906 94.5457 -83.7815 -1255.25 PRESSAVG: 867600 573.157 -32.4754 101.694 -32.4754 626.455 73.0476 124.564 62.1569 -1187.27 GPRESSAVG: 867600 577.902 -28.8195 105.083 -25.0114 630.797 69.7815 121.353 74.1854 -1188.02 ENERGY: 867600 6408.8317 12184.6126 4977.5413 239.6392 -113315.1130 1155.3065 5.6791 0.0000 35411.4516 -52932.0509 310.2531 -88343.5026 -52744.7765 309.9664 -12015.0893 103.7425 455916.0354 4.1137 6.8944 SMD 867700 -14.779 -10.3525 -3.084 0 0 -74.6895 PRESSURE: 867700 -11195.1 -193.56 481.397 -193.56 -11171.3 -271.419 497.129 -279.461 -12997.9 GPRESSURE: 867700 682.498 -8.52474 398.164 -90.4417 862.122 -174.325 279.58 -96.8386 -1315.8 PRESSAVG: 867700 599.33 -42.5001 143.724 -42.5001 624.581 -17.1623 163.463 -30.1879 -1276.68 GPRESSAVG: 867700 598.262 -42.723 143.638 -42.3847 614.406 -15.4464 160.493 -24.8716 -1281.48 ENERGY: 867700 6350.8627 12242.1659 5010.1273 244.1144 -113120.3843 1120.3107 4.2425 0.0000 35131.8611 -53016.6997 307.8035 -88148.5608 -52821.5318 308.9879 -11788.1025 76.2726 455787.4427 -17.5891 -22.9373 SMD 867800 -15.0931 -10.6239 -3.35507 0 -0 19.1314 PRESSURE: 867800 -11126.5 166.12 260.56 166.12 -10995.9 -261.747 272.862 -257.035 -12689.6 GPRESSURE: 867800 997.824 118.767 190.075 188.902 1085.76 -18.1228 202.034 -136.368 -779.162 PRESSAVG: 867800 516.316 -94.3017 60.5055 -94.3017 617.982 35.8701 75.5994 35.9646 -1234.41 GPRESSAVG: 867800 509.016 -95.9736 62.972 -105.496 626.071 28.2497 73.4975 33.0982 -1227.74 ENERGY: 867800 6383.8552 12223.9592 4963.9734 236.1576 -113351.1295 1256.4137 3.2395 0.0000 35191.2499 -53092.2811 308.3238 -88283.5310 -52906.4264 308.2612 -11603.9825 434.8080 455433.8493 -33.3695 -30.8829 SMD 867900 -15.2333 -10.6245 -3.46763 0 -0 57.8864 PRESSURE: 867900 -11235 200.472 99.7187 200.472 -11288 -289.751 119.453 -286.389 -12970.3 GPRESSURE: 867900 735.948 151.818 17.5543 -3.83904 436.763 -86.9407 194.77 -294.931 -1076.03 PRESSAVG: 867900 596.139 -69.2437 74.2904 -69.2437 580.435 -25.3565 88.4272 -22.6092 -1236.32 GPRESSAVG: 867900 603.729 -68.7591 70.9077 -68.6389 582.634 -17.8278 97.3338 -26.5603 -1231.92 ENERGY: 867900 6299.5204 12279.3917 4993.8392 261.8789 -113181.7086 1057.9236 2.9450 0.0000 35216.9700 -53069.2399 308.5492 -88286.2099 -52873.8429 308.5575 -11831.0911 32.2257 455777.5732 -19.9153 -15.1862 SMD 868000 -15.6185 -10.2316 -3.49309 0 -0 66.3843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 868000 -11537.4 43.4807 306.619 43.4807 -11397.6 -326.996 325.202 -329.075 -13446.1 GPRESSURE: 868000 668.685 -17.9259 181.418 63.9151 594.906 -141.704 256.035 -313.956 -1357.43 PRESSAVG: 868000 671.136 -50.6415 61.8116 -50.6415 654.349 -133.564 81.4773 -133.675 -1316.17 GPRESSAVG: 868000 673.174 -60.7794 57.0302 -34.5179 656.351 -133.793 78.6542 -139.981 -1319.08 TIMING: 868000 CPU: 19808, 0.0228407/step Wall: 19808, 0.0228407/step, 32.5606 hours remaining, 176.097656 MB of memory 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 6416.7103 12154.6485 5022.3991 247.3938 -113600.5459 1326.3388 2.3109 0.0000 35262.3522 -53168.3924 308.9468 -88430.7446 -52985.4063 308.0867 -12127.0447 -31.2786 454722.4980 3.1051 3.4822 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 -15.877 -10.4552 -2.94635 0 0 -123.898 PRESSURE: 868100 -11684.1 53.3592 4.42164 53.3592 -11626.5 285.613 29.6418 281.72 -13488.4 GPRESSURE: 868100 548.188 267.474 39.4691 -47.3246 590.508 -9.29529 -144.623 165.563 -1283.72 PRESSAVG: 868100 558.999 -95.6408 23.3155 -95.6408 637.162 -70.1297 45.1694 -70.7377 -1200.52 GPRESSAVG: 868100 564.444 -82.9542 28.042 -104.557 638.818 -80.956 35.0372 -60.5735 -1198.45 ENERGY: 868100 6394.3717 12061.4813 4986.3365 246.6256 -113209.4667 1255.9443 3.0852 0.0000 35189.6140 -53072.0080 308.3095 -88261.6220 -52878.9881 308.5289 -12266.2983 -48.3399 456139.1985 -1.4537 1.6033 SMD 868200 -15.5252 -10.1788 -2.68211 0 0 -216.042 PRESSURE: 868200 -11641.5 100.854 211.661 100.854 -11241.2 158.695 240.279 149.284 -13256.7 GPRESSURE: 868200 657.986 123.934 266.285 95.6151 1007.07 -92.4648 114.091 -91.3645 -1135.63 PRESSAVG: 868200 507.024 -49.1942 138.677 -49.1942 656.386 -6.37619 165.239 -15.8076 -1193.44 GPRESSAVG: 868200 505.765 -43.7174 144.308 -53.75 648.579 -4.80442 161.006 -21.258 -1185.67 ENERGY: 868200 6371.8237 12154.5533 4987.2542 259.3689 -113496.4758 1439.1931 3.8088 0.0000 35100.2105 -53180.2632 307.5262 -88280.4737 -52999.2954 308.0985 -12046.4777 176.4750 456174.4438 -10.0115 -10.4407 LDB: ============= START OF LOAD BALANCING ============== 19821.2 LDB: ============== END OF LOAD BALANCING =============== 19821.2 SMD 868300 -15.4474 -10.274 -3.11818 0 0 -64.8996 PRESSURE: 868300 -12176.8 144.126 675.425 144.126 -11619 92.7152 698.928 93.7685 -13414.3 GPRESSURE: 868300 470.99 -1.95951 340.705 106.672 848.98 179.555 349.424 -113.535 -1138.72 PRESSAVG: 868300 624.188 -83.4916 30.0257 -83.4916 623.789 -75.4618 56.0861 -78.2713 -1269.85 GPRESSAVG: 868300 632.051 -91.7136 24.4433 -82.5104 619.938 -68.7845 61.024 -83.6349 -1277.35 ENERGY: 868300 6389.6534 12271.3834 5033.7603 243.9220 -113689.2321 1501.7834 3.8880 0.0000 35030.5130 -53214.3285 306.9156 -88244.8414 -53030.8873 308.4380 -12403.3834 60.4163 456200.8861 -7.2909 -8.4553 LDB: ============= START OF LOAD BALANCING ============== 19823.5 LDB: TIME 19823.5 LOAD: AVG 1.56369 MAX 1.61678 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28534 LDB: TIME 19823.5 LOAD: AVG 1.56369 MAX 1.61678 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28534 LDB: ============== END OF LOAD BALANCING =============== 19823.5 SMD 868400 -15.5177 -9.84616 -3.62414 0 -0 110.52 PRESSURE: 868400 -12249.1 -118.492 278.393 -118.492 -11772.1 -109.771 292.396 -100.87 -13397.6 GPRESSURE: 868400 406.399 -248.072 59.7765 -75.3285 618.299 -273.5 -105.353 -57.409 -1356.17 PRESSAVG: 868400 597.633 -82.4435 71.4247 -82.4435 614.94 44.4073 90.636 51.6648 -1130.49 GPRESSAVG: 868400 589.643 -75.0809 74.4291 -91.6476 614.299 52.4332 88.1187 53.8368 -1137.85 ENERGY: 868400 6342.1193 12200.3356 4997.4619 268.8821 -113306.9019 1153.8124 2.8271 0.0000 35088.4907 -53252.9727 307.4235 -88341.4634 -53070.0433 308.5381 -12472.9437 -110.4912 456235.1997 27.3614 22.0293 SMD 868500 -15.4863 -9.75831 -3.64423 0 -0 117.151 PRESSURE: 868500 -11390.3 -190.447 -302.244 -190.447 -11245.4 -44.7326 -285.592 -45.8457 -13282.3 GPRESSURE: 868500 914.573 138.017 -184.683 84.1594 981.556 -28.2835 -224.783 -83.2881 -939.52 PRESSAVG: 868500 628.06 -23.8023 -13.9001 -23.8023 717.471 2.02556 2.59251 6.53535 -1401.51 GPRESSAVG: 868500 615.832 -27.1724 -23.3507 -14.2731 716.725 -12.473 17.6903 14.9686 -1394.83 ENERGY: 868500 6462.9251 12089.4380 4973.6459 261.2596 -113704.2603 1603.1967 2.4375 0.0000 35185.5417 -53125.8158 308.2738 -88311.3575 -52946.8015 308.2002 -11972.6689 318.8698 455157.2176 -18.6583 -20.7577 SMD 868600 -15.4533 -9.85487 -3.14292 0 0 -57.3475 PRESSURE: 868600 -11262.1 -208.611 151.948 -208.611 -11844.1 -406.619 178.001 -402.687 -13401.3 GPRESSURE: 868600 806.147 46.541 150.45 -301.302 437.715 -271.092 252.922 -219.757 -1251 PRESSAVG: 868600 754.218 -65.5872 -19.0516 -65.5872 458.536 -54.9564 0.881934 -52.8066 -1217.64 GPRESSAVG: 868600 752.21 -65.5971 -3.49823 -68.7137 469.274 -48.4442 -10.7919 -54.5365 -1219.36 ENERGY: 868600 6323.5415 12182.7520 4971.6927 247.8322 -113063.9700 1172.0464 3.1761 0.0000 35074.3351 -53088.5941 307.2995 -88162.9292 -52902.6516 308.3752 -12169.1867 -2.3792 456334.6935 -1.6300 0.7087 SMD 868700 -15.577 -9.71592 -2.74634 0 0 -195.465 PRESSURE: 868700 -11806.2 -168.825 4.95475 -168.825 -11895 339.529 26.0025 346.478 -13862 GPRESSURE: 868700 557.619 -186.849 39.0171 -137.806 383.664 172.22 148.411 200.641 -1605.34 PRESSAVG: 868700 749.128 -182.992 -19.4637 -182.992 612.184 -56.7692 3.55226 -53.6258 -1298.73 GPRESSAVG: 868700 756.33 -186.302 -28.142 -181.835 606.563 -60.1227 14.6212 -50.45 -1293.11 ENERGY: 868700 6360.3204 12308.6986 4987.1758 244.3924 -113160.5115 963.3912 1.8035 0.0000 35172.6842 -53122.0454 308.1612 -88294.7296 -52935.4324 308.2388 -12521.0919 -221.3524 456323.3677 20.8614 23.2594 SMD 868800 -15.3892 -10.0549 -3.11587 0 0 -67.44 PRESSURE: 868800 -11620.4 -302.621 335.189 -302.621 -11620.7 88.0567 356.898 99.1387 -13749.8 GPRESSURE: 868800 679.104 -313.466 256.767 -225.06 592.807 7.65773 328.292 100.918 -1561.96 PRESSAVG: 868800 696.175 -137.356 109.829 -137.356 600.615 76.6386 129.608 85.1887 -1302.45 GPRESSAVG: 868800 698.176 -141.078 96.4327 -125.936 599.476 83.9818 129.338 74.8102 -1313.88 ENERGY: 868800 6398.1186 12096.5187 5003.9041 258.4798 -113369.8981 1325.2798 2.4826 0.0000 35204.6031 -53080.5114 308.4408 -88285.1145 -52894.0356 308.6624 -12330.2927 -96.6818 455249.8275 -1.8870 -5.4079 SMD 868900 -15.2537 -10.3366 -3.54082 0 -0 79.8377 PRESSURE: 868900 -10705.6 74.2313 139.09 74.2313 -11126 19.221 158.141 35.0701 -13814.7 GPRESSURE: 868900 1205.82 6.78469 196.652 25.7232 1009.72 -33.8176 127.46 18.5778 -1514.64 PRESSAVG: 868900 814.434 -51.6921 152.044 -51.6921 589.959 47.1481 175.888 60.5706 -1374.76 GPRESSAVG: 868900 811.126 -45.3476 163.787 -62.7206 587.96 42.6498 175.127 61.2649 -1373.71 ENERGY: 868900 6364.5618 12058.2826 4970.1427 243.5470 -113452.5501 1436.6059 3.3015 0.0000 35263.4100 -53112.6987 308.9561 -88376.1086 -52929.8405 308.9747 -11882.1098 233.6334 455354.5030 9.8763 8.4583 SMD 869000 -15.2662 -10.2417 -3.69056 0 -0 131.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 869000 -11459.9 100.725 86.4342 100.725 -11420.2 -68.2172 110.278 -49.6513 -13897.6 GPRESSURE: 869000 635.871 167.801 -26.4424 62.9446 678.605 136.285 39.2112 -68.6348 -1691.19 PRESSAVG: 869000 746.534 -14.4617 94.5341 -14.4617 645.929 -112.886 116.519 -98.7374 -1380.04 GPRESSAVG: 869000 747.255 -12.3064 95.5315 -9.55993 646.694 -103.067 113.351 -87.9524 -1372.81 TIMING: 869000 CPU: 19830.7, 0.0227158/step Wall: 19830.7, 0.0227158/step, 32.3763 hours remaining, 176.097656 MB of memory 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 6355.4128 12171.1072 5014.0683 276.4188 -113357.7044 1231.2354 4.5635 0.0000 35126.1802 -53178.7181 307.7537 -88304.8983 -53002.5034 308.4271 -12259.2374 -125.5726 455979.2450 4.1394 7.0468 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 -15.5348 -10.2829 -3.44138 0 -0 44.5994 PRESSURE: 869100 -11684.6 -25.1112 230.263 -25.1112 -11813.3 -351.229 262.123 -327.118 -14310.7 GPRESSURE: 869100 413.725 -161.208 158.149 19.7855 291.565 -124.794 265.612 -18.2267 -2175.83 PRESSAVG: 869100 815.926 -35.9458 94.6844 -35.9458 546.861 79.4569 124.77 99.1877 -1342.16 GPRESSAVG: 869100 812.563 -36.6119 91.0242 -45.3072 545.694 77.3673 129.297 92.0913 -1338.59 ENERGY: 869100 6382.1054 12207.4109 5003.7220 277.1319 -113441.1624 1165.3993 5.7588 0.0000 35198.5691 -53201.0650 308.3880 -88399.6340 -53010.9366 308.1899 -12602.8611 -490.1793 456170.5788 6.8762 6.5565 SMD 869200 -15.7602 -9.99189 -3.30376 0 0 -3.55608 PRESSURE: 869200 -11618.3 -185.09 184.643 -185.09 -11178.2 -465.446 205.561 -451.812 -13142.5 GPRESSURE: 869200 552.751 -83.3741 276.612 -68.2066 921.072 -384.485 118.586 -266.475 -980.089 PRESSAVG: 869200 805.307 -50.9415 160.044 -50.9415 649.05 -93.9543 185.943 -74.0835 -1427.52 GPRESSAVG: 869200 793.623 -59.7332 170.055 -47.9468 647.116 -100.185 177.308 -65.2825 -1430.44 ENERGY: 869200 6295.3075 12313.2945 5009.4573 253.8608 -113295.0791 1185.6737 3.6707 0.0000 35126.5224 -53107.2923 307.7567 -88233.8147 -52914.6981 308.5046 -11979.6682 164.5784 456922.4643 8.9457 3.4328 SMD 869300 -15.5324 -9.95024 -2.9151 0 0 -138.924 PRESSURE: 869300 -11080.6 -152.968 197.142 -152.968 -11736.8 -253.16 222.129 -233.726 -12713.5 GPRESSURE: 869300 923.932 17.5574 303.182 52.3874 529.443 -180.134 256.271 -46.3533 -817.673 PRESSAVG: 869300 710.596 11.8509 80.0788 11.8509 453.597 -100.799 104.524 -82.7159 -1307.78 GPRESSAVG: 869300 722.666 13.4995 74.1212 8.88903 449.318 -103.566 109.764 -78.7828 -1303.12 ENERGY: 869300 6403.8704 12200.5015 4962.8781 220.9505 -113292.4349 1244.5041 4.6394 0.0000 35104.1382 -53150.9527 307.5606 -88255.0910 -52969.4198 308.0514 -11843.6365 211.9008 454898.5287 -47.8639 -43.7107 SMD 869400 -15.5208 -10.1479 -3.30625 0 0 -3.38755 PRESSURE: 869400 -11008 -33.9164 74.1655 -33.9164 -11248.9 191.679 99.0918 209.479 -13215 GPRESSURE: 869400 761.272 -90.1779 146.719 -141.603 589.83 213.552 181.522 296.043 -1270.94 PRESSAVG: 869400 730.323 -46.5736 135.102 -46.5736 547.8 13.8597 160.746 32.5667 -1275.22 GPRESSAVG: 869400 731.461 -35.173 143.267 -42.6463 556.23 13.4655 150.41 20.0696 -1275.28 ENERGY: 869400 6355.1992 12172.9839 4995.0979 242.3170 -113152.1810 1173.9406 5.0865 0.0000 35138.4256 -53069.1302 307.8610 -88207.5558 -52890.1639 308.4449 -11823.9628 26.7209 456438.9435 0.9681 4.1355 SMD 869500 -15.4706 -9.97603 -3.73172 0 -0 144.071 PRESSURE: 869500 -11804.1 -93.5444 17.2706 -93.5444 -11724.8 -29.779 38.0866 -24.8251 -13566.3 GPRESSURE: 869500 424.414 56.7569 2.4305 -136.947 119.157 -6.90029 58.2959 116.989 -1303.12 PRESSAVG: 869500 644.98 -36.1401 47.3249 -36.1401 514.148 -30.5101 70.4234 -22.3624 -1153.8 GPRESSAVG: 869500 647.731 -40.8293 32.5845 -38.8364 511.474 -23.5544 72.9765 -27.2327 -1151.09 ENERGY: 869500 6292.8752 12295.2081 4978.9786 231.6327 -113145.4148 1103.5665 3.5435 0.0000 35153.8299 -53085.7804 307.9960 -88239.6102 -52904.8736 308.9285 -12365.0820 -253.1820 455287.4229 1.7744 2.7054 SMD 869600 -15.2758 -9.98121 -3.30143 0 0 -5.75597 PRESSURE: 869600 -11972.2 -26.225 136.214 -26.225 -12180 -154.635 159.46 -140.603 -13457 GPRESSURE: 869600 621.568 89.1352 -37.0972 12.4015 496.827 75.1171 -53.4041 83.2276 -1195.43 PRESSAVG: 869600 751.886 -31.8742 144.035 -31.8742 437.946 2.83475 166.069 14.8081 -1097.8 GPRESSAVG: 869600 753.232 -37.8565 143.272 -29.4429 446.615 -1.05965 168.731 22.4663 -1105.75 ENERGY: 869600 6359.0696 12270.6617 5001.4093 243.7875 -113182.1227 1094.0679 3.8865 0.0000 35035.4612 -53173.7790 306.9589 -88209.2402 -52992.1930 307.8046 -12536.4285 -25.6765 455122.4653 30.6781 31.3662 SMD 869700 -15.1611 -9.61719 -2.75535 0 0 -195.81 PRESSURE: 869700 -12028.9 -133.984 175.37 -133.984 -12178.6 174.488 204.223 181.351 -13266.8 GPRESSURE: 869700 652.909 -34.773 59.853 -70.8383 508.646 175.739 84.9028 191.923 -1076.22 PRESSAVG: 869700 781.712 -44.2879 76.0495 -44.2879 427.973 -9.96039 100.852 2.39195 -1220.09 GPRESSAVG: 869700 781.371 -42.2199 90.6195 -49.5406 420.106 -6.32392 105.134 0.609863 -1219.19 ENERGY: 869700 6360.3525 12222.9562 4929.0010 257.7876 -113475.5268 1317.2044 3.5951 0.0000 35145.6538 -53238.9763 307.9244 -88384.6301 -53053.3075 308.5676 -12491.4034 28.4454 454313.0492 -3.4672 -5.9032 SMD 869800 -15.5826 -9.98286 -2.90316 0 0 -144.81 PRESSURE: 869800 -12184.9 -457.688 -176.19 -457.688 -12458.9 539.861 -151.532 554.849 -13755.3 GPRESSURE: 869800 711.213 -139.624 -221.966 -126.8 554.231 352.549 -114.431 179.487 -1439.19 PRESSAVG: 869800 676.818 -62.2475 101.041 -62.2475 556.59 104.086 127.919 113.591 -1248.71 GPRESSAVG: 869800 673.82 -50.4386 92.6801 -54.8938 557.766 98.0184 126.981 110.375 -1253.15 ENERGY: 869800 6381.6342 12151.6396 5061.1102 243.7541 -113492.4519 1339.9892 3.5925 0.0000 35144.3337 -53166.3984 307.9128 -88310.7321 -52984.3483 308.6159 -12799.7014 -57.9152 454915.5572 -5.1012 -7.1885 SMD 869900 -15.7804 -10.4371 -3.46062 0 -0 48.5021 PRESSURE: 869900 -11901.3 -40.0267 -129.596 -40.0267 -11799.5 382.049 -109.791 380.999 -13746.8 GPRESSURE: 869900 332.316 -16.6348 -140.807 -9.55443 506.019 271.616 -229.742 172.085 -1447.45 PRESSAVG: 869900 731.8 -128.632 120.672 -128.632 468.643 157.801 141.781 166.759 -1234.27 GPRESSAVG: 869900 716.427 -128.138 114.195 -127.285 472.447 159.7 148.606 169.174 -1228.18 ENERGY: 869900 6313.9936 12214.9228 4992.6096 246.8569 -113233.1102 1083.1143 2.4112 0.0000 35241.3420 -53137.8599 308.7627 -88379.2019 -52949.5268 308.2051 -12482.5218 -203.0376 455588.4761 -11.2760 -13.1028 SMDTITLE: TS CURRENT_POSITION FORCE SMD 870000 -15.4024 -10.1842 -3.50971 0 -0 65.2105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 870000 -11604.8 -250.887 9.73843 -250.887 -11182.2 205.386 23.2824 205.261 -13368.3 GPRESSURE: 870000 677.212 -158.42 -177.055 -205.143 805.346 68.4475 -99.0542 75.9127 -1433.26 PRESSAVG: 870000 716.371 -93.0467 105.108 -93.0467 560.404 171.059 122.246 169.648 -1256.31 GPRESSAVG: 870000 718.52 -105.286 110.52 -101.276 552.037 164.167 116.763 176.868 -1262.37 TIMING: 870000 CPU: 19853.5, 0.0227581/step Wall: 19853.5, 0.0227581/step, 32.4303 hours remaining, 176.097656 MB of memory 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 6403.2397 12164.1770 5075.0938 257.1222 -113336.5800 1125.3727 2.2102 0.0000 35152.9877 -53156.3767 307.9886 -88309.3645 -52978.0445 308.7133 -12051.7732 16.4315 455827.9398 6.8204 2.7297 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 -15.5144 -10.386 -3.33878 0 -0 5.48159 PRESSURE: 870100 -11183.5 303.745 118.526 303.745 -11375.8 130.568 141.174 131.847 -12806.8 GPRESSURE: 870100 876.472 200.911 22.6706 232.161 939.226 173.93 3.80173 22.9193 -750.05 PRESSAVG: 870100 678.352 -74.8082 56.2379 -74.8082 616.747 121.035 70.6049 121.58 -1312.73 GPRESSAVG: 870100 682.078 -73.1256 55.4738 -73.9688 616.378 122.749 68.4785 121.486 -1306.54 ENERGY: 870100 6374.3318 12120.8155 4969.9262 270.0922 -113258.4205 1174.1097 2.6048 0.0000 35178.7524 -53167.7880 308.2143 -88346.5404 -52976.9532 308.4948 -11788.7015 355.2161 455023.5596 -5.8774 -2.6937 SMD 870200 -15.8058 -10.1501 -3.00663 0 0 -110.254 PRESSURE: 870200 -10642.7 27.0574 92.3376 27.0574 -10682.4 294.275 110.97 288.477 -13277.1 GPRESSURE: 870200 1125.34 -26.8386 140.369 176.138 1072.51 302.333 188.202 208.245 -1231.1 PRESSAVG: 870200 732.961 8.45556 -13.8548 8.45556 645.649 -25.6789 6.36423 -27.0481 -1478.19 GPRESSAVG: 870200 735.246 4.89932 -4.6848 8.87272 644.936 -13.0494 4.15398 -32.0782 -1475.46 ENERGY: 870200 6293.4374 12146.1243 4991.9503 248.7431 -113247.7801 1084.7112 1.8931 0.0000 35309.4390 -53171.4815 309.3593 -88480.9206 -52986.7952 308.0302 -11534.0335 322.2501 454373.6550 -33.1924 -31.7589 SMD 870300 -16.1371 -10.3444 -2.76837 0 0 -193.371 PRESSURE: 870300 -11018 306.553 53.7465 306.553 -11558.3 52.6352 81.6315 51.532 -13261.4 GPRESSURE: 870300 821.61 32.6902 33.6666 220.487 455.507 189.007 21.1033 103.134 -1212.68 PRESSAVG: 870300 722.483 34.755 149.655 34.755 646.93 84.7678 175.309 84.3314 -1327.9 GPRESSAVG: 870300 731.575 29.9034 143.606 43.9515 652.877 84.2497 181.804 80.1217 -1328.27 ENERGY: 870300 6270.7072 12159.2037 4974.2986 230.6454 -113426.0573 1252.0123 3.7586 0.0000 35448.6785 -53086.7531 310.5793 -88535.4316 -52900.2302 309.5380 -11945.9320 21.4795 453682.4228 13.8380 18.7278 SMD 870400 -16.3322 -10.0748 -3.15276 0 0 -60.1814 PRESSURE: 870400 -11357.1 -49.1508 187.836 -49.1508 -11163.4 -160.427 215.381 -162.141 -13186.3 GPRESSURE: 870400 1039.62 -34.845 144.853 -64.6403 1020.33 -6.61404 -39.3078 -388.855 -1029.31 PRESSAVG: 870400 734.448 -57.1892 -98.1731 -57.1892 690.913 -57.4844 -69.8636 -57.2204 -1443.66 GPRESSAVG: 870400 746.425 -51.4153 -105.428 -62.9903 684.421 -60.4508 -68.4839 -54.411 -1451.09 ENERGY: 870400 6197.6963 12354.1956 4963.0748 261.5630 -113166.8179 1167.8579 2.7215 0.0000 35210.7998 -53008.9090 308.4951 -88219.7088 -52817.6020 308.8373 -11902.2457 343.5485 455150.9271 -6.1000 -6.7481 SMD 870500 -15.7329 -10.0147 -3.3526 0 -0 8.89404 PRESSURE: 870500 -11844.5 -278.749 233.23 -278.749 -11742.3 110.015 262.364 108.852 -13888 GPRESSURE: 870500 495.02 -192.807 69.3269 -102.901 366.871 194.973 -27.6582 -129.226 -1734.96 PRESSAVG: 870500 794.937 -144.996 62.021 -144.996 573.993 47.1811 86.5431 43.3 -1339.34 GPRESSAVG: 870500 783.93 -141.829 65.8406 -146.626 579.598 51.6669 76.6853 48.0047 -1333.74 ENERGY: 870500 6357.2560 12143.4780 4970.2466 255.1788 -112939.1885 1030.7383 3.3325 0.0000 35237.8512 -52941.1072 308.7321 -88178.9584 -52747.4830 308.5235 -12491.5861 -291.0240 456575.0154 9.8640 9.9295 SMD 870600 -15.9813 -10.3732 -3.4579 0 -0 45.1267 PRESSURE: 870600 -11745.6 -404.76 -45.9529 -404.76 -11528.8 -121.415 -9.93481 -127.59 -14191.8 GPRESSURE: 870600 747.257 -343.91 -187.384 -432.2 427.748 -132.091 -149.245 55.4162 -1554.03 PRESSAVG: 870600 752.398 -74.2227 19.3487 -74.2227 648.515 53.9864 52.8938 48.4562 -1355.63 GPRESSAVG: 870600 752.947 -76.2401 20.6461 -66.0923 636.719 48.2117 59.156 48.999 -1353.2 ENERGY: 870600 6409.6795 12207.2436 5017.8920 239.0382 -112709.9846 1063.7374 5.6171 0.0000 34862.3812 -52904.3956 305.4425 -87766.7768 -52723.9496 308.4703 -12488.7151 -126.3405 457094.8369 15.0925 12.1546 SMD 870700 -15.8964 -10.0089 -3.29917 0 0 -10.3618 PRESSURE: 870700 -11406.3 -119.589 -33.7044 -119.589 -11369 -281.782 6.84067 -285.388 -13348.1 GPRESSURE: 870700 1098.03 -176.492 -185.535 -184.685 839.266 -58.939 -72.9992 -83.4395 -1021.35 PRESSAVG: 870700 775.12 -19.2049 92.5564 -19.2049 543.207 62.5188 132.057 55.9649 -1390.6 GPRESSAVG: 870700 773.244 -15.6024 105.777 -20.1625 545.234 63.1059 132.58 49.8292 -1396.03 ENERGY: 870700 6345.1759 12176.3145 4979.1221 244.3953 -113290.7706 1269.3698 5.6129 0.0000 35438.1408 -52832.6393 310.4869 -88270.7801 -52648.8176 308.8983 -12041.1366 305.3131 455702.4968 -24.0925 -25.8511 SMD 870800 -15.7308 -10.3246 -2.90639 0 0 -147.16 PRESSURE: 870800 -12006.8 -68.4252 -11.7695 -68.4252 -11854.2 -518.464 29.755 -506.469 -13741.4 GPRESSURE: 870800 255.438 -169.921 -31.6537 -116.008 -117.045 -78.9353 -6.86365 -233.258 -1794.09 PRESSAVG: 870800 854.996 -146.456 -68.6087 -146.456 558.473 57.7349 -27.9123 60.9298 -1386.02 GPRESSAVG: 870800 845.285 -144.034 -70.4898 -140.283 562.471 62.1101 -33.8257 54.9202 -1390.46 ENERGY: 870800 6465.7312 12231.0883 4954.4067 255.7485 -112818.1303 910.9462 6.2461 0.0000 35133.0063 -52860.9571 307.8136 -87993.9634 -52682.6013 310.0150 -12534.1421 -551.9000 456419.3960 9.1511 5.7648 SMD 870900 -16.0428 -9.99449 -3.29025 0 0 -14.1555 PRESSURE: 870900 -11387.7 -78.014 345.399 -78.014 -10993.1 -129.006 383.66 -125.649 -13242.7 GPRESSURE: 870900 595.633 -175.911 169.981 -99.0329 674.301 -204.871 206.842 -61.494 -1058.54 PRESSAVG: 870900 661.037 -101.353 142.838 -101.353 608.652 -10.1734 183.363 -2.69635 -1302.21 GPRESSAVG: 870900 661.714 -102.316 134.019 -104.347 608.212 -14.6732 189.002 3.16836 -1298.28 ENERGY: 870900 6330.0787 12237.7648 5023.6401 245.7457 -112919.0533 1165.5428 5.7554 0.0000 35046.9507 -52863.5751 307.0596 -87910.5258 -52684.9283 309.2935 -11874.4853 70.4636 456016.3646 -10.8392 -9.4504 SMD 871000 -15.4001 -9.99038 -3.69219 0 -0 125.129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 871000 -10736.3 -466.692 377.075 -466.692 -11147 380.199 406.162 371.029 -12766.7 GPRESSURE: 871000 922.753 -253.61 326.5 -238.075 959.459 255.166 258.125 290.183 -908.321 PRESSAVG: 871000 686.814 -61.6703 196.414 -61.6703 479.91 50.912 230.763 49.6619 -1327.01 GPRESSAVG: 871000 690.617 -60.6859 192.644 -68.9976 486.883 57.5933 230.054 48.5519 -1329 TIMING: 871000 CPU: 19876.3, 0.0228038/step Wall: 19876.3, 0.0228038/step, 32.489 hours remaining, 176.097656 MB of memory 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 6345.1102 12431.4245 5010.4147 249.1581 -113163.8504 1268.8777 5.2535 0.0000 34936.0556 -52917.5561 306.0880 -87853.6117 -52734.7712 308.6066 -11549.9886 324.6300 455803.6432 -53.4291 -50.5015 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 -15.2982 -10.0735 -3.5778 0 -0 85.041 PRESSURE: 871100 -11507.6 -185.926 346.061 -185.926 -12156.5 51.5324 374.015 36.1881 -13617.4 GPRESSURE: 871100 462.633 -126.716 214.946 -138.5 34.5257 27.762 209.791 17.3369 -1638.27 PRESSAVG: 871100 887.319 -152.676 173.252 -152.676 453.13 68.6929 201.742 57.4106 -1362.46 GPRESSAVG: 871100 885.916 -148.719 182.446 -155.731 463.732 61.636 196.35 49.6953 -1363.07 ENERGY: 871100 6318.6481 12211.4344 5013.3643 266.5429 -113040.4072 1061.3530 4.5149 0.0000 35283.9624 -52880.5873 309.1361 -88164.5497 -52695.2580 309.3780 -12427.1606 -380.3713 456451.8633 -7.3355 -4.4742 SMD 871200 -15.6126 -9.96303 -3.13155 0 0 -70.3303 PRESSURE: 871200 -11078.2 216.25 422.894 216.25 -11681 168.379 449.015 158.413 -12897.9 GPRESSURE: 871200 1036.34 59.7979 255.509 188.671 900.652 66.2573 347.521 -43.2126 -587.557 PRESSAVG: 871200 766.944 -99.1985 188.582 -99.1985 471.829 16.4772 215.44 1.77061 -1225.67 GPRESSAVG: 871200 773.491 -109.561 190.206 -90.5441 466.025 15.677 229.2 15.943 -1217.85 ENERGY: 871200 6412.9710 12295.0129 4949.1688 244.9329 -113131.4663 1143.5743 3.6747 0.0000 35228.0382 -52854.0936 308.6462 -88082.1317 -52672.6010 309.4390 -11885.7205 449.8118 456367.4238 4.3665 7.2229 SMD 871300 -15.7553 -10.1846 -3.23954 0 0 -33.163 PRESSURE: 871300 -11716.5 -514.89 -249.991 -514.89 -12169.4 150.979 -229.854 143.395 -13505.4 GPRESSURE: 871300 331.646 -451.523 -202.115 -338.62 296.126 234.806 -192.052 17.7863 -1450.52 PRESSAVG: 871300 681.326 -89.5594 56.2516 -89.5594 540.161 4.4986 80.6395 -0.610463 -1241.47 GPRESSAVG: 871300 681.148 -76.1563 54.6208 -95.1348 540.869 16.8127 72.1043 -6.20619 -1248.31 ENERGY: 871300 6329.1840 12123.1391 4993.4391 266.8116 -112921.3673 1143.1870 2.7634 0.0000 35297.5786 -52765.2646 309.2554 -88062.8432 -52580.6832 309.2052 -12463.7676 -274.2497 456923.0699 -6.6599 -8.7631 SMD 871400 -15.775 -10.2585 -3.36849 0 -0 11.2859 PRESSURE: 871400 -11980.7 -348.23 275.902 -348.23 -11977.7 285.744 299.126 277.042 -13572.3 GPRESSURE: 871400 554.914 -183.255 367.406 -101.434 116.413 222.22 436.709 169.225 -1549.93 PRESSAVG: 871400 674.215 -75.4166 135.264 -75.4166 671.972 27.3429 156.354 20.6416 -1221.44 GPRESSAVG: 871400 672.339 -83.4782 135.061 -65.3276 659.954 22.601 156.66 19.1706 -1224.08 ENERGY: 871400 6416.2564 12147.1461 4988.9195 248.3294 -112810.0877 900.5599 3.1542 0.0000 35270.4547 -52835.2674 309.0178 -88105.7221 -52657.6593 308.9727 -12510.2373 -292.8686 456830.1841 41.5816 36.0693 SMD 871500 -15.8029 -10.236 -3.41599 0 -0 27.4414 PRESSURE: 871500 -11905.7 -172.451 115.745 -172.451 -12061.8 -3.29556 145.058 -12.2282 -13340.6 GPRESSURE: 871500 681.774 -134.936 298.407 -190.897 409.027 152.562 387.9 -27.7366 -969.247 PRESSAVG: 871500 700.641 -137.873 187.076 -137.873 526.214 2.93488 214.199 -2.301 -1323.27 GPRESSAVG: 871500 701.174 -140.857 189.862 -143.594 527.534 -2.2014 214.511 -0.784862 -1309.25 ENERGY: 871500 6368.1604 12330.1586 4966.2102 259.8321 -113183.0364 1111.4048 4.4529 0.0000 35345.9751 -52796.8423 309.6795 -88142.8173 -52618.6730 309.4049 -12436.0104 40.5182 456559.9796 -32.1380 -26.8467 SMD 871600 -16.0208 -10.3764 -3.29846 0 0 -13.735 PRESSURE: 871600 -11403.1 -140.286 250.764 -140.286 -11391.1 280.369 270.398 276.976 -13221.3 GPRESSURE: 871600 774.831 -98.7795 266.37 -35.2432 779.716 203.439 438.582 41.6891 -1200.24 PRESSAVG: 871600 736.596 -193.037 57.5354 -193.037 604.504 -66.1266 80.0948 -74.7188 -1359.4 GPRESSAVG: 871600 731.937 -185.54 53.0846 -184.73 603.4 -68.4981 69.3217 -69.2072 -1370.31 ENERGY: 871600 6402.7733 12141.3109 4913.4504 251.6208 -113073.7347 1154.7437 2.0151 0.0000 35414.3455 -52793.4751 310.2785 -88207.8206 -52613.9003 310.2610 -12005.1836 118.1031 456530.0447 -6.0992 -11.6577 SMD 871700 -16.2124 -10.2095 -3.04096 0 0 -103.537 PRESSURE: 871700 -12110.2 -150.151 302.458 -150.151 -11665.7 57.4336 321.455 57.3995 -13056.8 GPRESSURE: 871700 81.0516 -327.097 244.812 -236.612 307.528 -107.472 298.459 -10.8686 -1044.8 PRESSAVG: 871700 718.738 -169.954 59.0609 -169.954 590.736 89.9129 80.456 88.9606 -1391.35 GPRESSAVG: 871700 707.25 -169.78 47.4684 -186.889 597.699 83.8035 90.9293 82.0835 -1392.52 ENERGY: 871700 6424.7523 12151.4204 4958.1330 242.4158 -112990.7319 1115.6384 1.8905 0.0000 35343.5786 -52752.9030 309.6585 -88096.4816 -52567.1743 309.9530 -12277.5568 -218.7415 457802.5262 -27.2910 -29.1895 SMD 871800 -15.902 -10.0046 -3.0621 0 0 -96.541 PRESSURE: 871800 -11567.3 -53.5933 322.011 -53.5933 -11512.3 428.44 344.116 432.706 -13488.1 GPRESSURE: 871800 581.903 -201.337 -92.4755 -93.8066 455.272 238.98 150.72 52.0883 -1328.81 PRESSAVG: 871800 644.795 -140.157 71.6137 -140.157 558.552 109.155 93.6536 112.562 -1234.49 GPRESSAVG: 871800 667.272 -147.232 85.1661 -123.852 551.766 107.898 94.1447 115.681 -1234.28 ENERGY: 871800 6372.5184 12248.2720 4962.8703 248.9045 -113019.9950 1233.6418 2.6883 0.0000 35251.1447 -52699.9550 308.8486 -87951.0997 -52514.1485 309.3472 -12189.2586 -97.2130 457692.5926 -10.3813 -5.0815 SMD 871900 -16.2064 -10.3723 -3.18767 0 0 -53.2659 PRESSURE: 871900 -11941.8 -194.886 407.495 -194.886 -11990.5 170.367 431.392 177.867 -13718.3 GPRESSURE: 871900 137.098 -82.6284 274.457 -80.5752 297.81 165.997 208.888 235.28 -1812.95 PRESSAVG: 871900 676.056 -84.994 60.9413 -84.994 556.458 72.8005 84.3782 77.8413 -1314.88 GPRESSAVG: 871900 671.345 -65.2296 61.3304 -90.1214 553.669 80.3601 83.5144 71.1297 -1316.5 ENERGY: 871900 6537.2915 12095.7536 4930.7872 278.3364 -112723.6040 880.0875 4.0739 0.0000 35338.1040 -52659.1698 309.6105 -87997.2738 -52472.7814 309.4994 -12550.2103 -459.3461 457174.2251 -27.4547 -30.4968 SMD 872000 -15.6622 -10.3516 -3.15042 0 0 -66.5523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 872000 -11127.4 -221 129.012 -221 -11654.5 389.173 155.11 397.47 -13141.7 GPRESSURE: 872000 861.224 -162.433 172.066 -20.2332 370.824 341.541 166.635 156.229 -1125.11 PRESSAVG: 872000 755.862 -158.603 173.331 -158.603 510.848 27.556 196.731 37.2945 -1267.46 GPRESSAVG: 872000 752.049 -163.482 165.611 -161.866 511.776 25.3586 200.517 37.0343 -1266.46 TIMING: 872000 CPU: 19899.1, 0.0228189/step Wall: 19899.1, 0.0228189/step, 32.5042 hours remaining, 176.097656 MB of memory 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 6390.7674 12262.9676 4976.3028 247.4167 -112895.4527 1124.6567 5.6596 0.0000 35247.7678 -52639.9143 308.8190 -87887.6820 -52458.1082 309.6342 -11974.5063 35.6467 456655.9562 -0.2487 -0.8769 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 -15.7153 -10.3336 -3.50965 0 -0 57.895 PRESSURE: 872100 -11522.6 104.291 -182.982 104.291 -11931.9 172.614 -160.134 186.9 -13659.7 GPRESSURE: 872100 695.624 -66.127 31.1368 39.707 455.629 -3.51629 -83.7915 109.524 -1444.38 PRESSAVG: 872100 726.181 -85.6469 176.532 -85.6469 575.343 65.5883 203.835 75.9841 -1337.82 GPRESSAVG: 872100 728.231 -94.8625 185.719 -80.7741 584.351 68.9505 196.013 85.2406 -1334.46 ENERGY: 872100 6428.1813 12300.4453 5003.0497 265.0574 -113024.1492 1148.0098 4.7604 0.0000 35171.6012 -52703.0441 308.1517 -87874.6453 -52518.2254 309.4267 -12371.3782 -97.7094 456108.2845 -12.0988 -7.2928 SMD 872200 -16.1127 -10.0365 -3.62421 0 -0 97.3429 PRESSURE: 872200 -11370 -165.528 -30.4592 -165.528 -11951 392.712 -7.44855 399.642 -13133.4 GPRESSURE: 872200 1081.78 -81.8269 38.413 -85.7291 416.467 239.443 44.8706 -25.883 -1075.39 PRESSAVG: 872200 778.437 -103.657 48.7803 -103.657 477.873 -37.6464 71.4214 -28.4115 -1269.97 GPRESSAVG: 872200 772.847 -101.195 48.4861 -105.545 475.214 -28.1003 80.7253 -35.0838 -1266.49 ENERGY: 872200 6397.6877 12221.8768 5002.3313 240.7195 -113561.6114 1609.9398 3.9380 0.0000 35281.2867 -52803.8315 309.1127 -88085.1182 -52622.0931 309.5701 -12151.4835 140.9522 455037.9708 -4.5538 -6.1416 LDB: ============= START OF LOAD BALANCING ============== 19912.3 LDB: ============== END OF LOAD BALANCING =============== 19912.3 SMD 872300 -15.9594 -10.3424 -3.15861 0 0 -64.7507 PRESSURE: 872300 -11211.5 -327.349 18.4899 -327.349 -11438.7 148.54 40.4714 163.317 -13285.4 GPRESSURE: 872300 797.294 -303.372 11.9128 -72.1617 606.082 -108.019 116.325 -20.0407 -1360.02 PRESSAVG: 872300 758.77 -96.8218 38.3254 -96.8218 579.682 84.9674 62.7134 100.132 -1339.81 GPRESSAVG: 872300 758.303 -107.137 33.0081 -85.1712 573.229 77.5996 64.297 95.5083 -1340.63 ENERGY: 872300 6300.5238 12293.3452 4990.2837 259.7318 -112932.6535 1073.8136 3.1192 0.0000 35250.1540 -52761.6822 308.8399 -88011.8362 -52574.7745 309.7764 -11978.5309 14.4535 457095.5875 -0.4513 -3.0318 LDB: ============= START OF LOAD BALANCING ============== 19914.6 LDB: TIME 19914.6 LOAD: AVG 1.56791 MAX 1.62252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29061 LDB: TIME 19914.6 LOAD: AVG 1.56791 MAX 1.62252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29061 LDB: ============== END OF LOAD BALANCING =============== 19914.6 SMD 872400 -15.6061 -10.0793 -3.3616 0 -0 5.41909 PRESSURE: 872400 -11517.3 130.385 -296.408 130.385 -11534.9 181.916 -274.189 195.592 -12878 GPRESSURE: 872400 481.63 135.595 -238.144 186.017 634.239 -70.5878 -174.225 -7.10936 -1227.92 PRESSAVG: 872400 789.105 -150.89 56.9874 -150.89 406.365 -29.5404 78.5956 -17.8072 -1228.45 GPRESSAVG: 872400 789.259 -141.4 60.8203 -162.662 410.267 -28.3973 73.2239 -6.69618 -1225.61 ENERGY: 872400 6450.6018 12217.0541 4955.7926 255.7380 -112870.9146 1097.0666 3.2695 0.0000 35114.2792 -52777.1127 307.6495 -87891.3920 -52597.2374 309.3056 -11976.7608 -37.3503 457016.7512 -10.9916 -8.6959 SMD 872500 -15.4704 -9.68445 -3.69683 0 -0 121.53 PRESSURE: 872500 -11300.3 -186.476 -68.3265 -186.476 -11366.5 -161.763 -44.7655 -143.797 -13170.6 GPRESSURE: 872500 842.105 -107.072 -60.3939 -171.66 721.913 -233.584 29.6032 -328.041 -1203.03 PRESSAVG: 872500 694.886 24.9827 35.2643 24.9827 615.458 102.191 60.2011 117.389 -1265.8 GPRESSAVG: 872500 686.919 28.6491 19.9173 16.7765 627.161 97.982 66.4038 126.429 -1268.23 ENERGY: 872500 6460.6381 12196.2655 5011.4564 239.9732 -113197.3495 1233.3881 3.5500 0.0000 35244.1894 -52807.8888 308.7877 -88052.0782 -52617.9834 309.5127 -11945.7878 120.3300 456370.5441 14.8495 15.2823 SMD 872600 -15.3884 -10.0329 -3.66998 0 -0 111.854 PRESSURE: 872600 -11969.2 -128.143 -195.71 -128.143 -11769.4 232.574 -178.944 255.89 -13736.9 GPRESSURE: 872600 441.81 -214.496 -48.6735 -172.203 450.373 49.3914 -3.72836 132.265 -1475.12 PRESSAVG: 872600 610.576 -73.3436 95.9215 -73.3436 607.44 -4.73017 114.913 18.1381 -1190.17 GPRESSAVG: 872600 622.823 -80.9956 103.094 -73.3775 592.825 -0.976221 112.066 -5.71377 -1189.44 ENERGY: 872600 6341.2660 12272.2006 4971.4738 246.6374 -112820.1075 892.5274 3.2514 0.0000 35273.7546 -52818.9963 309.0467 -88092.7509 -52624.9638 309.1494 -12491.8278 -194.3138 456789.5861 9.2812 8.7375 SMD 872700 -15.733 -9.7562 -3.51535 0 -0 57.7896 PRESSURE: 872700 -10829.8 116.182 -251.193 116.182 -11107.2 -90.6404 -221.789 -59.878 -13101 GPRESSURE: 872700 1217.8 133.912 -199.72 -15.5392 1258.43 50.2186 -76.8346 7.72097 -882.749 PRESSAVG: 872700 763.77 8.11527 -8.2075 8.11527 483.301 -17.5839 14.7594 7.85722 -1224.67 GPRESSAVG: 872700 750.372 8.54734 -8.32622 14.327 491.593 -14.2825 20.6333 19.1555 -1221.06 ENERGY: 872700 6314.4635 12243.2785 4939.2549 257.3257 -113402.7814 1408.5470 6.4059 0.0000 35294.6657 -52938.8402 309.2299 -88233.5059 -52747.4857 309.8902 -11679.3299 531.1607 455880.4976 7.4678 6.9693 SMD 872800 -15.4159 -9.90019 -3.01786 0 0 -115.384 PRESSURE: 872800 -11757.5 256.203 90.6006 256.203 -12600.1 -214.827 122.767 -192.488 -13660.9 GPRESSURE: 872800 269.82 -2.70429 -34.2552 109.552 -394.079 14.5833 201.75 -133.924 -1576.01 PRESSAVG: 872800 720.767 -105.296 26.6821 -105.296 543.948 -110.881 58.0483 -82.3023 -1226.03 GPRESSAVG: 872800 727.121 -95.1354 30.9889 -109.12 535.733 -108.968 58.137 -74.5118 -1225.18 ENERGY: 872800 6354.4016 12375.7260 4910.0074 232.5121 -112877.4965 932.9542 4.9713 0.0000 35055.3695 -53011.5545 307.1333 -88066.9239 -52826.3783 309.1308 -12672.8218 -566.7550 457884.0114 12.8965 12.5599 SMD 872900 -15.6793 -9.99 -3.24352 0 0 -37.3378 PRESSURE: 872900 -11557.2 -186.443 351.478 -186.443 -11743.4 -521.213 373.324 -482.648 -13355.7 GPRESSURE: 872900 728.452 -130.8 157.627 -159.358 511.509 -333.164 159.77 -398.37 -1156.04 PRESSAVG: 872900 662.853 -112.63 128.055 -112.63 560.481 -109.071 153.812 -74.597 -1182.75 GPRESSAVG: 872900 676.883 -122.134 119.721 -114.001 565.942 -117.77 150.136 -73.2071 -1196.08 ENERGY: 872900 6305.8228 12118.4039 4975.8066 249.8262 -112955.0331 1155.6728 5.3422 0.0000 35159.6877 -52984.4708 308.0473 -88144.1585 -52798.4510 308.7886 -12218.7703 27.9722 456917.3196 13.5284 15.5807 SMD 873000 -15.7322 -10.5937 -3.57322 0 -0 76.8517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 873000 -11720.5 -114.855 192.511 -114.855 -11702 -191.111 214.537 -157.701 -13477.7 GPRESSURE: 873000 502.269 -196.87 172.988 -355.043 699.036 -175.269 219.404 9.62691 -1169.42 PRESSAVG: 873000 717.686 -53.4019 84.1294 -53.4019 569.847 -110.11 108.615 -73.7065 -1273.27 GPRESSAVG: 873000 713.029 -54.876 88.6215 -61.8111 570.791 -109.284 103.363 -73.5229 -1265.61 TIMING: 873000 CPU: 19921.8, 0.0227093/step Wall: 19921.8, 0.0227093/step, 32.3419 hours remaining, 176.097656 MB of memory 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 6372.5455 12040.3591 4974.1539 247.1159 -113175.0667 1166.8396 5.1397 0.0000 35406.8681 -52962.0448 310.2130 -88368.9129 -52778.9823 309.5058 -12300.0390 10.6300 456097.2436 4.7543 6.0689 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 -15.6392 -10.3926 -3.67272 0 -0 111.069 PRESSURE: 873100 -11297 282.985 -6.31537 282.985 -11825.5 4.08559 9.00902 27.7546 -13436.2 GPRESSURE: 873100 833.586 28.9403 -14.0781 176.903 497.6 136.726 105.3 -90.5656 -1470.58 PRESSAVG: 873100 702.728 -54.7412 56.1242 -54.7412 523.899 -24.1761 72.919 3.13358 -1402.09 GPRESSAVG: 873100 690.645 -56.4403 60.5523 -46.6517 516.693 -24.8477 72.6184 -14.0626 -1406.07 ENERGY: 873100 6370.2003 12256.1516 4968.6783 256.5031 -112934.7359 1142.1774 2.5266 0.0000 35052.9360 -52885.5625 307.1120 -87938.4986 -52709.6846 308.7621 -12186.2373 -46.4651 457088.2863 -58.4884 -66.2430 SMD 873200 -15.253 -10.2964 -3.25215 0 0 -35.3825 PRESSURE: 873200 -11315.8 -129.231 -55.9414 -129.231 -11387 -123.904 -41.0523 -102.447 -12865.7 GPRESSURE: 873200 868.978 -134.843 18.254 -231.431 1130.04 -18.2698 -86.8525 -116.318 -766.591 PRESSAVG: 873200 636.119 -36.6012 8.79409 -36.6012 429.34 1.69603 26.5691 24.8514 -1119.68 GPRESSAVG: 873200 642.704 -27.6178 11.0756 -24.8354 436.887 9.33876 26.7031 28.2585 -1126.42 ENERGY: 873200 6417.7860 12223.6206 4952.1096 258.1314 -113351.1676 1334.2592 2.2963 0.0000 35371.8100 -52791.1545 309.9058 -88162.9645 -52599.5068 309.1873 -11856.1731 410.8075 455860.5242 -18.0748 -15.6099 SMD 873300 -15.0793 -10.2246 -3.17838 0 0 -61.3565 PRESSURE: 873300 -11295.2 -65.7968 177.488 -65.7968 -11949.3 2.00619 194.589 23.5249 -13560.1 GPRESSURE: 873300 536.242 -13.9922 95.3815 -93.4845 407.401 100.806 141.563 94.3156 -1684.33 PRESSAVG: 873300 735.996 -51.2765 44.5101 -51.2765 492.188 56.6067 64.9914 77.613 -1152.81 GPRESSAVG: 873300 733.887 -69.2727 32.0583 -49.4331 478.868 53.0474 66.9039 88.6844 -1147.87 ENERGY: 873300 6343.4865 12194.2875 5030.6025 244.1752 -112836.6611 1012.3329 2.3629 0.0000 35175.1673 -52834.2461 308.1829 -88009.4134 -52644.7633 309.4713 -12268.1964 -246.8952 456958.3494 25.1245 21.6280 SMD 873400 -15.7401 -10.4243 -3.33935 0 0 -5.78348 PRESSURE: 873400 -10868.8 -223.36 -225.936 -223.36 -12034.2 -36.6469 -215.907 -18.9787 -13828.3 GPRESSURE: 873400 762.831 -207.034 -205.932 -144.513 199.173 48.0609 -133.666 -62.6229 -1956.43 PRESSAVG: 873400 868.517 -86.2456 -47.853 -86.2456 514.393 -52.39 -35.0392 -35.0007 -1359.38 GPRESSAVG: 873400 866.803 -69.6846 -32.4059 -96.7834 526.328 -55.743 -37.3572 -50.3617 -1362.99 ENERGY: 873400 6383.8324 12134.7594 4991.8668 268.0711 -112807.2860 976.1820 1.4613 0.0000 35321.9295 -52729.1835 309.4688 -88051.1129 -52533.0875 309.3955 -12243.7839 -331.4744 456959.4336 7.8423 10.0457 SMD 873500 -16.1497 -10.0035 -3.24783 0 0 -37.9257 PRESSURE: 873500 -10757.1 -334.715 76.4588 -334.715 -11449.6 -23.1469 89.9524 -3.68532 -13231.5 GPRESSURE: 873500 1055.9 -148.614 266.004 -371.673 530.014 -124.233 187.101 -19.0063 -1427.05 PRESSAVG: 873500 805.149 -156.821 -34.5531 -156.821 466.259 -13.4068 -21.1715 6.92718 -1282.31 GPRESSAVG: 873500 803.679 -163.478 -46.2671 -155.181 464.477 -16.5346 -12.5829 19.9926 -1272.22 ENERGY: 873500 6452.0654 12191.4518 5024.2916 244.0879 -113118.9707 1283.2243 1.8554 0.0000 35175.2796 -52746.7147 308.1839 -87921.9943 -52564.3168 309.3533 -11812.7211 52.9525 456605.0290 -3.6336 -1.3544 SMD 873600 -15.7747 -10.0009 -2.86612 0 0 -170.878 PRESSURE: 873600 -10933.2 -432.084 249.859 -432.084 -11932.3 277.197 258.655 301.777 -13364.8 GPRESSURE: 873600 800.457 -440.711 263.901 -295.425 153.222 89.6258 85.6214 105.376 -1359.75 PRESSAVG: 873600 781.03 -123.467 173.376 -123.467 515.555 -83.1765 187.78 -60.9389 -1329.85 GPRESSAVG: 873600 792.532 -116.468 169.425 -119.429 514.532 -76.129 178.773 -65.9223 -1324.52 ENERGY: 873600 6419.4609 12180.0963 4953.9393 253.0845 -113093.1432 1234.6082 1.5120 0.0000 35291.9649 -52758.4770 309.2062 -88050.4419 -52570.8244 309.9086 -12076.7881 -135.3557 456448.3385 -11.0885 -5.8203 SMD 873700 -16.0547 -10.0467 -3.21102 0 0 -51.4089 PRESSURE: 873700 -11328.5 284.967 91.074 284.967 -12111.2 172.579 102.529 189.941 -13597.4 GPRESSURE: 873700 702.666 118.25 93.2184 -82.8176 360.181 -59.2062 -18.6291 139.98 -1351.96 PRESSAVG: 873700 827.448 -6.3778 84.8932 -6.3778 505.156 8.44625 94.326 29.7445 -1285.95 GPRESSAVG: 873700 827.81 -10.2995 93.9885 -10.0273 512.847 4.34188 90.1601 33.7576 -1287.42 ENERGY: 873700 6373.4192 12218.5953 4996.1906 243.1442 -113371.7388 1468.3634 1.1742 0.0000 35362.4742 -52708.3778 309.8240 -88070.8519 -52523.1741 309.8122 -12345.6587 -96.3702 455758.3852 15.5499 17.7453 SMD 873800 -16.0773 -10.0595 -3.44952 0 -0 31.1 PRESSURE: 873800 -11536.9 357.16 295.345 357.16 -12137.8 681.782 313.64 694.477 -13579.8 GPRESSURE: 873800 898.327 256.637 324.447 152.046 401.276 248.864 336.057 223.402 -1289.76 PRESSAVG: 873800 800.554 -9.18409 111.497 -9.18409 469.68 10.7352 125.642 27.9378 -1296.43 GPRESSAVG: 873800 796.868 -5.7745 106.185 -12.3973 469.954 5.3961 131.23 22.8174 -1300.53 ENERGY: 873800 6465.7098 12130.6589 4956.4031 236.0757 -112822.4985 1122.7224 1.6131 0.0000 35254.4867 -52654.8288 308.8779 -87909.3156 -52482.5073 308.9702 -12418.1818 3.2816 456114.4074 -8.7319 -11.2352 SMD 873900 -15.6685 -10.0419 -3.24873 0 0 -39.0037 PRESSURE: 873900 -11237.2 -144.392 -56.8293 -144.392 -12210.1 353.535 -38.7937 362.955 -13116 GPRESSURE: 873900 1120.7 -155.612 -103.462 -187.009 324.861 114.207 -161.1 79.8143 -921.994 PRESSAVG: 873900 826.173 -74.2128 39.6762 -74.2128 410.299 57.726 58.6436 70.3992 -1265.55 GPRESSAVG: 873900 822.352 -79.2192 41.9239 -67.2962 407.723 63.6525 55.6141 67.9007 -1265.72 ENERGY: 873900 6415.6596 12185.6904 4968.0148 245.3749 -113235.2749 1348.4990 1.6705 0.0000 35338.7899 -52731.5759 309.6165 -88070.3658 -52551.1944 309.6488 -12187.7955 174.5237 455295.4375 -9.6934 -11.8820 SMD 874000 -15.3183 -10.2333 -3.42585 0 -0 22.1797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 874000 -11697.9 126.395 -150.169 126.395 -12311 170.365 -132.312 173.848 -13598.7 GPRESSURE: 874000 546.112 126.255 -122.226 132.452 341.048 149.259 -85.8984 186.755 -1270.1 PRESSAVG: 874000 986.53 -7.13095 -48.7618 -7.13095 424.69 -7.24672 -28.7782 -0.839194 -1409.15 GPRESSAVG: 874000 985.72 -11.8274 -43.5435 -7.05856 424.026 -9.26626 -21.1358 13.6645 -1407.44 TIMING: 874000 CPU: 19944.6, 0.0227481/step Wall: 19944.6, 0.0227481/step, 32.3908 hours remaining, 176.097656 MB of memory 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 6404.1608 12025.2316 4977.7443 251.6053 -112675.4736 848.9849 1.5567 0.0000 35368.4031 -52797.7870 309.8760 -88166.1901 -52611.1058 309.6048 -12535.8550 -127.6478 455552.5200 0.6891 0.7696 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 -15.4371 -10.0378 -3.73838 0 -0 130.404 PRESSURE: 874100 -11162.7 156.182 111.42 156.182 -11641.4 -54.8568 126.999 -37.89 -13354.3 GPRESSURE: 874100 902.91 -124.776 54.9381 135.514 852.718 -200.59 82.6431 -58.2663 -936.39 PRESSAVG: 874100 813.399 -82.7064 3.40692 -82.7064 477.639 -62.5974 21.2487 -51.4319 -1320.22 GPRESSAVG: 874100 818.335 -74.9935 0.98483 -85.8207 473.339 -51.7265 16.4984 -62.3972 -1328.52 ENERGY: 874100 6350.1436 12215.4551 4989.6060 274.3436 -112868.8454 1114.8507 2.5869 0.0000 35152.9787 -52768.8807 307.9885 -87921.8594 -52589.9967 309.7176 -12052.8121 273.0793 455883.8853 -9.7269 -12.2827 SMD 874200 -15.366 -9.97192 -3.52218 0 -0 54.9507 PRESSURE: 874200 -11787 256.659 62.5719 256.659 -11872.1 144.756 85.9351 157.192 -13848.9 GPRESSURE: 874200 486.782 96.1202 39.1888 137.484 380.654 205.424 211.888 70.2043 -1595.98 PRESSAVG: 874200 733.824 5.0676 67.6988 5.0676 519.913 -66.1955 86.2047 -50.0037 -1388.91 GPRESSAVG: 874200 734.993 1.68339 66.286 13.0627 515.615 -77.9011 87.6835 -46.8196 -1397.06 ENERGY: 874200 6441.8831 12246.3502 5032.0291 250.4666 -112924.3269 1035.0804 3.5313 0.0000 35161.2085 -52753.7775 308.0606 -87914.9861 -52579.3832 309.5026 -12502.6524 -242.8492 455913.4916 -45.0564 -48.8181 SMD 874300 -15.526 -10.1654 -3.06246 0 0 -105.101 PRESSURE: 874300 -11961.7 -112.455 -77.543 -112.455 -12211.2 -118.121 -44.463 -108.048 -13742.7 GPRESSURE: 874300 438.012 -177.65 -11.4866 -157.047 204.462 84.2117 131.891 -1.1604 -1397.62 PRESSAVG: 874300 784.932 -41.9638 120.526 -41.9638 487.83 -76.0679 147.301 -63.4938 -1225.19 GPRESSAVG: 874300 783.467 -37.0769 125.064 -38.9115 492.688 -73.2274 152.528 -63.6252 -1213.61 ENERGY: 874300 6325.1599 12228.0423 4991.5940 249.5429 -112964.7541 1078.9385 4.3777 0.0000 35258.2003 -52828.8985 308.9104 -88087.0988 -52647.3960 309.5946 -12638.5237 -251.7152 455607.4665 15.8564 20.8488 SMD 874400 -15.6756 -10.0776 -2.63883 0 0 -252.615 PRESSURE: 874400 -11486.8 -109.036 81.7382 -109.036 -12115.7 -114.658 115.659 -100.81 -13306.8 GPRESSURE: 874400 635.968 -224.883 114.786 -135.024 165.035 -375.756 61.3134 -199.276 -1241.76 PRESSAVG: 874400 813.829 -62.1203 27.4964 -62.1203 514.203 50.162 63.9579 60.2371 -1219.44 GPRESSAVG: 874400 808.895 -61.0848 20.1878 -67.8857 511.87 48.3564 57.7817 50.0778 -1220.79 ENERGY: 874400 6429.2042 12288.9815 4909.3425 248.5243 -112852.8995 1054.7445 3.6590 0.0000 35124.1482 -52794.2953 307.7359 -87918.4436 -52613.0427 309.5118 -12303.0953 -146.9184 456752.1358 36.1986 33.3245 SMD 874500 -15.8591 -10.0762 -2.77245 0 0 -206.545 PRESSURE: 874500 -11010.1 -72.8686 -319.322 -72.8686 -11279.9 19.704 -283.834 29.0703 -12736.2 GPRESSURE: 874500 908.19 217.409 -287.033 13.5861 878.908 -9.21393 -69.2414 24.1011 -837.133 PRESSAVG: 874500 701.39 -70.7567 8.30654 -70.7567 547.59 -85.318 44.4939 -74.6418 -1245.4 GPRESSAVG: 874500 697.665 -68.3142 6.78201 -64.1605 544.426 -90.1213 55.9682 -81.3157 -1248.21 ENERGY: 874500 6282.1317 12293.5598 5003.2332 270.3299 -112867.9588 1061.2997 4.0532 0.0000 35233.3872 -52719.9641 308.6930 -87953.3513 -52534.9088 309.1707 -11675.4216 316.6551 456476.7423 1.1941 -2.0381 SMD 874600 -16.1704 -10.0213 -3.36847 0 -0 0.163033 PRESSURE: 874600 -10789.7 -225.218 30.6812 -225.218 -11711.6 -97.994 59.0366 -86.2064 -13616.7 GPRESSURE: 874600 868.998 -8.62976 -39.3371 -52.6455 570.293 -16.8077 24.8265 47.0219 -1340.47 PRESSAVG: 874600 818.587 -29.4146 54.493 -29.4146 551.832 17.336 85.8593 29.0736 -1347.33 GPRESSAVG: 874600 824.474 -31.4323 50.8542 -31.9461 553.962 19.8537 70.367 33.2608 -1346.9 ENERGY: 874600 6479.4548 12236.3321 5110.7255 237.5484 -113219.3246 1307.1683 3.4490 0.0000 35157.2970 -52687.3495 308.0264 -87844.6465 -52504.9541 309.9840 -12039.3493 32.9399 455592.0205 7.6957 10.5105 SMD 874700 -15.3974 -10.1538 -3.8002 0 -0 149.796 PRESSURE: 874700 -10999.7 118.769 -167.926 118.769 -11472 193.7 -140.059 207.059 -13299.6 GPRESSURE: 874700 810.233 -38.9234 -41.8116 -61.0686 583.826 32.6952 110.213 -124.763 -1193.47 PRESSAVG: 874700 781.16 -52.5726 -0.867542 -52.5726 607.104 56.4138 25.2585 67.857 -1345.06 GPRESSAVG: 874700 783.65 -52.5493 12.0965 -60.7127 602.122 52.4604 31.1188 86.7658 -1334.74 ENERGY: 874700 6312.1653 12224.1102 5044.3662 250.3218 -113177.5445 1325.2933 3.6434 0.0000 35270.6383 -52747.0060 309.0194 -88017.6442 -52560.1934 310.7289 -11923.7306 66.8629 455616.8880 14.4022 17.0098 SMD 874800 -15.0164 -10.2393 -3.59159 0 -0 76.9793 PRESSURE: 874800 -10731.8 274.014 28.8083 274.014 -11126.2 224.028 63.5603 231.594 -13265.1 GPRESSURE: 874800 1193.66 52.1706 -48.1697 54.7587 1001.36 -31.9398 14.8331 120.316 -833.811 PRESSAVG: 874800 782.543 13.4081 96.2462 13.4081 593.836 -45.4416 130.303 -36.1053 -1347.71 GPRESSAVG: 874800 782.77 6.50963 93.031 18.6246 599.683 -46.2726 130.025 -44.899 -1348.77 ENERGY: 874800 6403.3716 12139.3108 5037.6453 250.2555 -113543.1702 1413.6688 4.7694 0.0000 35563.0726 -52731.0762 311.5815 -88294.1488 -52540.6995 309.9745 -11707.7199 453.7343 455001.0496 9.5567 11.2267 SMD 874900 -14.8431 -9.79723 -2.84317 0 0 -183.365 PRESSURE: 874900 -10999.9 353.528 78.5067 353.528 -11663 -161.4 112.86 -150.154 -14141.2 GPRESSURE: 874900 895.63 24.626 -135.081 13.127 745.822 -195.973 -71.0195 46.0217 -1622.72 PRESSAVG: 874900 920.891 -17.7605 61.9565 -17.7605 513.832 37.9781 93.0438 50.0308 -1433.56 GPRESSAVG: 874900 922.626 -13.7196 56.3594 -20.6277 515.872 44.1622 91.6593 47.8351 -1434.11 ENERGY: 874900 6242.2099 12184.8115 4992.1949 270.5365 -113061.0902 990.1748 4.0065 0.0000 35560.3668 -52816.7894 311.5578 -88377.1562 -52616.3118 310.3066 -12268.0155 6.2434 457301.1177 0.3891 1.4626 SMD 875000 -15.5375 -9.75278 -3.12934 0 0 -84.2991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 875000 -11081 126.374 -480.941 126.374 -11148.7 -188.124 -448.916 -172.647 -13579.2 GPRESSURE: 875000 888.126 175.307 -195.447 -59.7817 822.896 -113.656 -330.425 -82.4396 -1304.35 PRESSAVG: 875000 803.004 44.017 -56.8359 44.017 554.825 -62.2303 -22.827 -49.5116 -1332.3 GPRESSAVG: 875000 802.187 43.34 -52.9907 44.9186 553.545 -60.2449 -24.2575 -42.5352 -1332.41 TIMING: 875000 CPU: 19967.4, 0.0228258/step Wall: 19967.4, 0.0228258/step, 32.495 hours remaining, 176.097656 MB of memory 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 6339.7364 12265.9195 5014.6462 249.0506 -113469.9320 1426.4154 4.6028 0.0000 35385.8411 -52783.7199 310.0287 -88169.5610 -52597.2222 309.8571 -11936.2973 135.5574 456105.3325 8.5089 7.7753 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 -15.4336 -10.3255 -3.47765 0 -0 36.3547 PRESSURE: 875100 -11483.1 12.3733 105.059 12.3733 -11984.8 -211.432 136.371 -207.712 -13665.1 GPRESSURE: 875100 807.419 91.3281 174.333 -189.176 199.621 -292.763 202.076 -178.955 -1576.86 PRESSAVG: 875100 773.452 -46.3042 84.0677 -46.3042 494.869 -140.441 112.625 -129.867 -1365.91 GPRESSAVG: 875100 766.034 -39.4426 82.2766 -44.6613 492.054 -137.953 110.703 -127.539 -1363.21 ENERGY: 875100 6256.6702 12366.3962 4973.8138 242.8352 -112876.7386 869.6843 4.5678 0.0000 35429.2756 -52733.4956 310.4093 -88162.7712 -52548.1290 310.6885 -12377.6866 -189.9390 456816.2195 -32.5278 -35.0396 SMD 875200 -15.0118 -10.0713 -3.81985 0 -0 154.887 PRESSURE: 875200 -11641.4 200.75 84.0123 200.75 -12241.4 5.02901 107.201 6.79564 -13587 GPRESSURE: 875200 899.847 -10.9565 6.736 9.87636 386.139 -45.1936 89.9996 4.4373 -1582.82 PRESSAVG: 875200 771.515 14.1595 84.9848 14.1595 531.605 -65.2068 111.704 -62.8707 -1270.42 GPRESSAVG: 875200 776.085 11.4138 88.8996 16.0594 537.016 -62.0081 110.729 -68.671 -1273.49 ENERGY: 875200 6329.5571 12505.2462 5021.3897 243.1255 -113132.5055 1070.9342 4.8517 0.0000 35197.0829 -52760.3182 308.3749 -87957.4011 -52578.8452 310.5303 -12489.9318 -98.9460 456122.6253 10.9011 13.2038 SMD 875300 -15.2112 -9.81138 -4.06798 0 -0 240.738 PRESSURE: 875300 -11647.1 286.42 262.378 286.42 -11907 -487.264 294.861 -490.046 -13326.1 GPRESSURE: 875300 858.071 112.378 110.68 59.9991 399.007 -217.675 142.827 -301.667 -1286.6 PRESSAVG: 875300 770.361 -49.3024 -0.288725 -49.3024 570.762 -139.956 27.4644 -145.091 -1310.47 GPRESSAVG: 875300 771.89 -49.3675 -3.25739 -48.9455 560.895 -145.833 27.3295 -132.214 -1308.37 ENERGY: 875300 6330.2542 12300.7411 5013.1639 257.3185 -113334.9957 1191.7209 6.4378 0.0000 35406.6716 -52828.6877 310.2112 -88235.3593 -52639.0906 309.6710 -12293.3881 -9.8396 456551.0485 10.2190 8.1384 SMD 875400 -15.346 -10.0285 -3.4302 0 -0 18.8281 PRESSURE: 875400 -11874.5 455.822 401.908 455.822 -11673.4 108.406 445.299 107.987 -13422.1 GPRESSURE: 875400 300.086 214.684 230.966 339.038 539.596 -72.7082 218.933 134.435 -1168.18 PRESSAVG: 875400 799.401 27.9475 171.781 27.9475 447.86 -59.1696 210.84 -59.2955 -1262.04 GPRESSAVG: 875400 798.78 31.3557 171.422 14.4214 456.038 -54.6531 213.218 -64.21 -1270.46 ENERGY: 875400 6376.2130 12233.9865 5052.4746 241.5808 -113053.5552 1030.1340 7.7632 0.0000 35266.5365 -52844.8666 308.9835 -88111.4031 -52664.3496 310.0452 -12323.3188 -109.4981 457270.7634 -4.9252 -5.2148 SMD 875500 -15.4336 -9.9674 -3.17503 0 0 -70.165 PRESSURE: 875500 -11401.7 77.8675 397.564 77.8675 -11850.7 -99.3244 432.712 -104.784 -13135.6 GPRESSURE: 875500 701.181 84.7206 264.129 210.696 362.374 -6.43878 174.915 64.7697 -864.802 PRESSAVG: 875500 849.147 85.4904 204.348 85.4904 506.646 -45.5566 241.304 -49.9217 -1320.2 GPRESSAVG: 875500 845.443 81.8455 207.874 89.3078 496.956 -48.1386 227.917 -48.2806 -1314.14 ENERGY: 875500 6390.1640 12320.7578 4999.7682 235.5183 -113411.2090 1322.0032 5.9371 0.0000 35135.0769 -53001.9836 307.8317 -88137.0604 -52817.0084 309.8331 -12129.3213 66.2507 456002.6733 11.8642 9.4183 SMD 875600 -15.3042 -10.3295 -2.96375 0 0 -143.909 PRESSURE: 875600 -11374.1 -83.7691 50.6185 -83.7691 -11351.5 13.333 92.6526 11.2778 -13543.1 GPRESSURE: 875600 942.161 -166.61 28.4382 132.531 618.141 88.4877 88.1793 80.3273 -1125.24 PRESSAVG: 875600 778.861 89.6507 144.489 89.6507 465.053 20.8713 183.091 18.1141 -1243.04 GPRESSAVG: 875600 778.757 87.9378 147.758 103.563 468.84 15.7762 191.966 7.08384 -1243.24 ENERGY: 875600 6370.1722 12169.6251 4965.7311 247.2469 -113496.1200 1286.0346 8.0086 0.0000 35270.2786 -53179.0229 309.0162 -88449.3015 -52991.9717 309.5490 -12089.5801 145.0201 455172.5698 0.2905 1.4526 SMD 875700 -15.1518 -10.24 -3.25253 0 0 -43.934 PRESSURE: 875700 -11219.4 51.7771 294.723 51.7771 -11594.9 52.1589 326.383 61.4473 -12930.2 GPRESSURE: 875700 830.434 16.1141 87.0015 107.039 605.961 81.4406 191.199 72.2499 -931.011 PRESSAVG: 875700 725.048 -47.4273 108.896 -47.4273 523.023 -54.5316 147.032 -50.092 -1272.24 GPRESSAVG: 875700 734.024 -58.1079 114.723 -60.7277 518.263 -48.5052 138.627 -55.5533 -1272.25 ENERGY: 875700 6325.8958 12237.9941 4990.8440 247.8986 -113182.2057 1241.8815 4.9548 0.0000 35060.9311 -53071.8059 307.1821 -88132.7370 -52888.0553 308.3912 -11914.8565 168.4610 455663.8950 -8.0558 -6.6538 SMD 875800 -15.1533 -10.2584 -3.61067 0 -0 80.1339 PRESSURE: 875800 -11874.4 -191.861 -200.171 -191.861 -11767.2 -58.6588 -175.557 -44.8852 -13175.7 GPRESSURE: 875800 583.582 -44.2386 -177.002 -28.2306 628.295 -150.082 -209.216 39.1674 -1165.58 PRESSAVG: 875800 716.533 -126.041 30.7679 -126.041 576.934 -53.9087 59.0694 -43.5549 -1245.54 GPRESSAVG: 875800 710.68 -122.041 26.7248 -126.489 580.911 -63.0511 70.2642 -27.2945 -1250.15 ENERGY: 875800 6412.6515 12136.8090 5010.3528 239.8017 -113065.5458 1124.4318 3.9395 0.0000 35028.7524 -53108.8071 306.9001 -88137.5596 -52924.0602 307.5931 -12272.4089 15.4315 455628.2760 15.9757 13.8119 SMD 875900 -15.4085 -10.3077 -3.61932 0 -0 82.7896 PRESSURE: 875900 -11216.2 -149.833 93.6102 -149.833 -11868.2 -184.292 109.843 -172.68 -13622.6 GPRESSURE: 875900 868.498 -74.2937 42.7032 -54.5572 373.977 -140.699 -49.6685 -142.415 -1464.75 PRESSAVG: 875900 709.871 -79.8323 18.9687 -79.8323 470.913 -126.052 38.4333 -111.064 -1152.58 GPRESSAVG: 875900 708.229 -72.01 10.5355 -68.6512 474.201 -119.694 36.0106 -113.955 -1148.6 ENERGY: 875900 6305.8219 12379.6657 5006.1425 242.9730 -113103.1435 932.3214 2.0316 0.0000 35125.9931 -53108.1943 307.7521 -88234.1874 -52921.1398 308.1209 -12235.6660 -74.0908 455478.5775 9.4024 11.2755 SMD 876000 -15.7938 -10.0277 -3.15189 0 0 -79.9382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 876000 -11271 -77.6209 -30.8491 -77.6209 -12343.1 36.1721 -3.54812 50.656 -13497.6 GPRESSURE: 876000 814.177 -41.5334 -182.515 -219.976 54.0473 20.5978 -205.609 -14.8857 -1339.77 PRESSAVG: 876000 681.585 -23.9876 -41.3105 -23.9876 449.083 -102.406 -20.9385 -89.8623 -1120.28 GPRESSAVG: 876000 685.776 -24.7921 -42.9097 -30.5177 443.302 -102.862 -18.9211 -94.7591 -1119.93 TIMING: 876000 CPU: 19990.2, 0.0228442/step Wall: 19990.2, 0.0228442/step, 32.5149 hours remaining, 176.097656 MB of memory 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 6360.7114 12335.2492 4973.8713 248.5417 -113175.2961 1122.1047 3.2336 0.0000 35154.3185 -52977.2658 308.0003 -88131.5843 -52787.2396 308.9375 -12370.5764 -157.1831 455373.7560 3.4623 3.0495 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 -15.9675 -9.6975 -2.78002 0 0 -209.473 PRESSURE: 876100 -12091.5 85.7729 445.98 85.7729 -12953.5 -168.022 476.706 -148.585 -14273.3 GPRESSURE: 876100 -6.52943 -110.681 214.067 63.3199 -401.625 -215.137 285.802 -146.376 -1981.15 PRESSAVG: 876100 729.966 -18.4067 84.6601 -18.4067 449.481 -105.682 114.515 -89.984 -1238.41 GPRESSAVG: 876100 720.283 -26.4249 88.3382 -22.9425 454.352 -106.07 113.89 -90.5652 -1233.25 ENERGY: 876100 6501.5081 12259.8082 4967.8137 237.8704 -113152.6208 1048.7459 3.6341 0.0000 35187.4210 -52945.8193 308.2903 -88133.2403 -52756.6976 309.1010 -13106.0807 -796.4349 456199.4296 -19.6534 -19.5384 SMD 876200 -15.6114 -9.93972 -2.85999 0 0 -182.04 PRESSURE: 876200 -11555.9 -191.482 471.733 -191.482 -12083.7 -263.166 496.513 -249.943 -13260 GPRESSURE: 876200 565.164 -259.022 228.042 -213.237 262.257 -199.354 89.0495 -197.565 -1129.72 PRESSAVG: 876200 826.719 -123.356 108.447 -123.356 460.211 -58.7368 133.709 -44.5296 -1213.86 GPRESSAVG: 876200 828.777 -120.667 104.415 -125.754 465.04 -57.0822 140.508 -38.2532 -1223.78 ENERGY: 876200 6306.5925 12306.8433 5007.7980 245.3653 -113375.0798 1339.7959 3.6415 0.0000 35161.1409 -53003.9024 308.0600 -88165.0433 -52812.9069 309.3363 -12299.8895 -100.7649 455844.0549 24.3558 23.3471 LDB: ============= START OF LOAD BALANCING ============== 20003.5 LDB: ============== END OF LOAD BALANCING =============== 20003.5 SMD 876300 -15.7877 -9.73367 -3.23068 0 0 -53.6098 PRESSURE: 876300 -11203.3 282.345 228.764 282.345 -11332.7 -78.2769 253.644 -64.7606 -13676.1 GPRESSURE: 876300 986.96 76.4765 -9.33906 162.093 910.199 -19.0386 198.749 -5.34998 -1461.98 PRESSAVG: 876300 705.473 -206.756 70.3519 -206.756 456.002 -188.369 95.3107 -172.809 -1304.08 GPRESSAVG: 876300 715.981 -205.337 87.4181 -201.11 446.161 -186.385 88.876 -176.708 -1303.1 ENERGY: 876300 6406.5804 12272.4186 4989.7531 257.2521 -113547.6694 1370.0918 3.2584 0.0000 35304.7865 -52943.5285 309.3186 -88248.3150 -52762.5778 309.2814 -12070.7148 145.0604 455076.7234 -47.5339 -46.9870 LDB: ============= START OF LOAD BALANCING ============== 20005.7 LDB: TIME 20005.7 LOAD: AVG 1.55945 MAX 1.60885 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28134 LDB: TIME 20005.7 LOAD: AVG 1.55945 MAX 1.60885 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28134 LDB: ============== END OF LOAD BALANCING =============== 20005.7 SMD 876400 -15.4701 -10.2066 -3.37342 0 0 -4.37121 PRESSURE: 876400 -11234.5 211.516 582.544 211.516 -11555.7 -202.806 603.084 -202.22 -13022.9 GPRESSURE: 876400 1138.56 92.2365 297.831 243.621 750.226 -159.75 334.09 -106.186 -982.735 PRESSAVG: 876400 679.794 -82.6621 132.603 -82.6621 590.051 -146.798 154.949 -143.207 -1170.03 GPRESSAVG: 876400 673.213 -86.6816 116.967 -83.2102 593.454 -147.663 157.891 -145.928 -1164.1 ENERGY: 876400 6315.2203 12303.2599 4966.5497 233.0641 -113246.6129 1142.0912 2.3408 0.0000 35316.6423 -52967.4445 309.4225 -88284.0868 -52781.1425 309.6604 -11937.7165 302.0179 455211.8934 33.2722 34.1904 SMD 876500 -15.1799 -10.1604 -3.2758 0 0 -38.6315 PRESSURE: 876500 -11965.1 35.4177 205.487 35.4177 -12518.6 -253.987 227.536 -245.2 -13175.5 GPRESSURE: 876500 173.552 -146.023 211.174 -147.125 -60.6625 -146.727 341.331 -6.80712 -1423.81 PRESSAVG: 876500 718.144 -41.6372 137.114 -41.6372 285.689 -224.125 158.498 -215.111 -1036.66 GPRESSAVG: 876500 708.588 -42.6531 136.846 -38.2904 291.493 -221.278 160.809 -208.008 -1042.36 ENERGY: 876500 6371.3686 12241.9081 4974.5151 241.1538 -113183.7175 1051.0136 2.4205 0.0000 35440.2380 -52861.0998 310.5053 -88301.3378 -52667.7959 310.0844 -12553.0467 -436.9726 456263.6714 -10.9426 -14.0938 SMD 876600 -15.3344 -9.98897 -3.11201 0 0 -95.8775 PRESSURE: 876600 -11235.6 215.106 158.856 215.106 -12303 -369.802 179.701 -372.379 -12508.7 GPRESSURE: 876600 574.923 113.196 102.229 36.4623 44.6397 -80.7747 155.485 -208.465 -868.916 PRESSAVG: 876600 678.919 31.4863 107.454 31.4863 417.182 -196.258 127.531 -194.788 -1024.68 GPRESSAVG: 876600 688.299 39.2974 111.48 25.5373 419.381 -201.2 122.947 -202.863 -1032.76 ENERGY: 876600 6338.6409 12144.2079 5034.6175 252.9230 -113476.5899 1247.7841 2.4677 0.0000 35589.5983 -52866.3504 311.8139 -88455.9487 -52680.0546 311.2384 -12015.7639 -83.1178 455062.6707 23.8085 24.9726 SMD 876700 -15.5284 -10.045 -3.19574 0 0 -67.1385 PRESSURE: 876700 -11034.8 47.5251 -195.174 47.5251 -11783.5 -414.037 -165.387 -422.884 -13440.1 GPRESSURE: 876700 949.515 32.6917 -127.156 -90.98 415.83 -271.018 -193.886 -161.75 -1690.43 PRESSAVG: 876700 689.076 73.1703 75.7032 73.1703 495.888 -213.381 102.558 -216.94 -1220.65 GPRESSAVG: 876700 689.355 68.1713 77.7058 79.754 494.058 -213.32 96.8446 -205.906 -1215.18 ENERGY: 876700 6366.0688 12177.2211 4973.1867 242.8623 -113057.6471 1068.3037 3.4630 0.0000 35336.3845 -52890.1570 309.5954 -88226.5415 -52708.3529 309.9577 -12086.1514 -108.3618 455752.0261 -11.8951 -10.5874 SMD 876800 -15.3344 -9.92531 -3.38473 0 0 -1.83241 PRESSURE: 876800 -11022.9 -57.8824 -61.5553 -57.8824 -11827 74.3559 -39.1258 87.9753 -12963.7 GPRESSURE: 876800 1116.67 -3.20583 158.028 -201.6 829.203 142.842 97.5662 45.3678 -741.004 PRESSAVG: 876800 804.715 -11.0408 21.7146 -11.0408 477.989 -52.3787 47.5563 -53.2316 -1275.87 GPRESSAVG: 876800 810.628 -8.17499 11.2931 -8.54078 482.65 -56.087 54.8862 -55.0108 -1274.43 ENERGY: 876800 6334.7498 12286.3775 4975.1621 235.7923 -113492.9833 1286.3140 3.0296 0.0000 35436.1265 -52935.4315 310.4693 -88371.5580 -52751.2238 309.4031 -11937.8401 401.6241 454488.8133 2.2782 6.2832 SMD 876900 -15.551 -10.0134 -3.61108 0 -0 76.4535 PRESSURE: 876900 -11594 1.75592 -6.64145 1.75592 -11848.5 204.543 15.8264 219.369 -13551.1 GPRESSURE: 876900 609.958 -26.7408 134.034 -27.6992 563.039 76.838 118.632 317.522 -1343.53 PRESSAVG: 876900 693.664 -61.567 75.4988 -61.567 554.656 38.5445 96.3772 53.2641 -1172.57 GPRESSAVG: 876900 689.215 -54.3927 79.4898 -66.4676 549.898 48.9451 95.4031 43.8021 -1165.65 ENERGY: 876900 6369.2118 12245.9461 4948.1860 251.6682 -113172.5712 1131.9983 4.4722 0.0000 35207.2312 -53013.8574 308.4639 -88221.0886 -52832.9465 309.6441 -12331.1814 -56.8452 456331.1207 25.2507 24.4872 SMD 877000 -15.268 -10.0117 -3.5841 0 -0 66.7336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 877000 -11975.9 -408.642 54.3293 -408.642 -12995.7 149.724 76.2236 160.814 -13920.9 GPRESSURE: 877000 198.455 -249.873 82.4347 -299.966 -430.918 208.306 -60.5181 185.779 -1739.42 PRESSAVG: 877000 710.636 -132.342 87.7543 -132.342 482.138 -23.6267 109.488 -10.4327 -1160 GPRESSAVG: 877000 708.551 -132.671 92.6776 -124.913 470.698 -26.8786 106.857 4.39044 -1162.28 TIMING: 877000 CPU: 20013.1, 0.0228502/step Wall: 20013.1, 0.0228502/step, 32.5171 hours remaining, 176.097656 MB of memory 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 6457.1889 12308.1302 5035.4760 256.3391 -113032.2556 879.7067 5.7450 0.0000 35182.1616 -52907.5082 308.2442 -88089.6698 -52722.5876 309.6001 -12964.1667 -657.2932 456874.7782 10.9255 5.6578 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 -14.5659 -9.91054 -3.19737 0 0 -67.9622 PRESSURE: 877100 -11404.1 52.2115 277.971 52.2115 -12036.5 83.0905 293.172 95.543 -13314.3 GPRESSURE: 877100 732.896 121.525 133.565 208.532 347.131 171.414 89.5539 62.5298 -1016.11 PRESSAVG: 877100 864.242 -124.214 65.559 -124.214 382.415 11.9845 81.7319 22.5441 -1185.28 GPRESSAVG: 877100 861.256 -126.627 61.3609 -118.761 386.942 14.5652 82.2218 15.9854 -1188.09 ENERGY: 877100 6411.1382 12316.9875 4955.8157 230.8373 -113606.0220 1326.3720 2.9139 0.0000 35378.0712 -52983.8862 309.9607 -88361.9573 -52799.5319 310.2340 -12251.6417 21.3060 455756.8154 20.4586 20.0346 SMD 877200 -14.7185 -9.90885 -3.10557 0 0 -100.198 PRESSURE: 877200 -11742.5 270.019 460.273 270.019 -11648.1 101.056 477.298 101.16 -13643.6 GPRESSURE: 877200 397.992 181.463 228.186 184.828 504.372 195.955 352.147 10.0573 -1469.03 PRESSAVG: 877200 791.051 71.608 32.9225 71.608 428.651 -62.6322 48.4932 -57.0201 -1217.74 GPRESSAVG: 877200 785.767 73.7541 34.6749 63.8787 426.96 -65.9895 51.9944 -61.6061 -1216.47 ENERGY: 877200 6348.2880 12340.4007 4981.0099 261.9639 -113731.3302 1394.9871 2.6357 0.0000 35261.1163 -53140.9286 308.9360 -88402.0449 -52961.5807 310.2837 -12344.7534 -188.8882 455205.6623 0.6550 -1.2481 SMD 877300 -15.4439 -10.3804 -3.06243 0 0 -115.532 PRESSURE: 877300 -10782.9 -66.3664 188.905 -66.3664 -11323.1 -633.911 208.244 -639.425 -13051 GPRESSURE: 877300 1422.04 -84.3005 -21.0362 -76.4686 914.454 -480.209 157.728 -264.469 -617.868 PRESSAVG: 877300 788.79 -74.4711 110.067 -74.4711 424.561 -193.865 130.601 -198.14 -1221.6 GPRESSAVG: 877300 796.264 -76.4945 120.821 -73.8727 419.493 -187.183 122.468 -206.234 -1213.96 ENERGY: 877300 6369.5597 12219.8359 4977.4341 237.3098 -114115.9240 1640.4087 3.2268 0.0000 35546.2120 -53121.9371 311.4338 -88668.1491 -52936.4577 309.6250 -11719.0333 572.8752 454986.3465 -2.7507 0.5978 SMD 877400 -15.8414 -9.99391 -3.35083 0 0 -15.6912 PRESSURE: 877400 -10956.3 -148.729 490.499 -148.729 -11618.4 34.6576 507.103 29.344 -13504.2 GPRESSURE: 877400 836.77 -249.971 277.212 -179.373 288.598 76.2832 212.437 63.0611 -1317.78 PRESSAVG: 877400 752.042 -69.9088 96.8819 -69.9088 442.909 -86.9909 115.363 -91.2115 -1235.73 GPRESSAVG: 877400 755.586 -72.9924 89.9867 -72.1385 453.115 -94.4779 110.34 -78.9313 -1246.62 ENERGY: 877400 6349.9050 12312.1475 4989.9096 249.7598 -113591.5379 1145.2326 3.3101 0.0000 35385.3903 -53155.8830 310.0248 -88541.2733 -52970.5728 310.1949 -12026.3176 -64.1391 455623.3396 -13.5919 -12.6401 SMD 877500 -16.0133 -9.83226 -3.31492 0 0 -28.5139 PRESSURE: 877500 -10863.8 -630.049 161.7 -630.049 -10994.3 51.4484 179.38 43.1055 -12679 GPRESSURE: 877500 1185.83 -484.781 94.0312 -482.981 881.203 61.4994 140.683 -54.6128 -772.124 PRESSAVG: 877500 741 -137.275 132.091 -137.275 485.18 -45.9527 150.467 -53.6932 -1278.43 GPRESSAVG: 877500 742.38 -147.109 127.039 -143.452 485.207 -43.5177 155.045 -49.6141 -1267.29 ENERGY: 877500 6274.5117 12288.9010 4970.6668 253.2586 -113871.5946 1615.9935 3.2507 0.0000 35266.6493 -53198.3630 308.9844 -88465.0123 -53015.3446 308.7812 -11512.3593 431.6350 455416.3342 -17.4159 -13.2351 SMD 877600 -15.7937 -9.96271 -2.86066 0 0 -186.671 PRESSURE: 877600 -11977.4 -349.335 -190.475 -349.335 -11774.1 -67.1626 -171.404 -75.8059 -13629 GPRESSURE: 877600 287.885 -26.8119 -123.363 -2.07108 363.09 -120.308 -134.141 21.2974 -1499.56 PRESSAVG: 877600 701.375 -195.344 -11.3646 -195.344 632.885 -36.6222 6.32507 -45.4347 -1364.41 GPRESSAVG: 877600 706.744 -187.358 -9.31538 -189.752 633.299 -31.5791 6.20302 -55.4364 -1363.52 ENERGY: 877600 6406.4847 12364.3222 5000.7803 247.2949 -113624.8556 1341.5667 2.5619 0.0000 35107.2493 -53154.5957 307.5879 -88261.8449 -52973.4694 309.6007 -12460.1810 -282.8624 456310.0501 -10.0489 -7.8248 SMD 877700 -15.532 -9.8768 -2.81678 0 0 -202.262 PRESSURE: 877700 -11809.2 -291.681 66.398 -291.681 -11568.4 -136.871 86.7801 -134.834 -13851 GPRESSURE: 877700 414.655 -43.3153 79.0595 -7.50807 675.401 -224.65 166.359 -138.411 -1271.12 PRESSAVG: 877700 711.465 -194.313 -80.056 -194.313 573.984 -122.537 -58.4792 -125.498 -1249.79 GPRESSAVG: 877700 708.916 -196.555 -82.8279 -179.86 572.39 -129.682 -56.2386 -117.454 -1251.86 ENERGY: 877700 6267.4180 12194.2498 4949.5635 256.9511 -113676.6551 1459.4766 2.7013 0.0000 35230.5919 -53315.7028 308.6685 -88546.2947 -53124.2801 309.4640 -12409.5221 -60.3540 455506.5836 11.8867 9.8170 SMD 877800 -15.7857 -10.2939 -3.55142 0 -0 52.6009 PRESSURE: 877800 -11422.2 -2.25765 -16.2903 -2.25765 -11287.8 -103.272 1.92405 -91.1079 -13604.9 GPRESSURE: 877800 1012.35 -154.867 47.8532 -316.301 1125.22 -216.447 -82.1726 -218.698 -1239.46 PRESSAVG: 877800 647.731 -108.011 3.79963 -108.011 669.324 -24.5825 24.6469 -15.1179 -1332.51 GPRESSAVG: 877800 642.483 -106.387 14.5821 -119.391 659.51 -21.7413 22.348 -24.9187 -1333.73 ENERGY: 877800 6326.7374 12195.5318 4951.7302 271.7767 -113746.5898 1458.1161 3.6384 0.0000 35186.2392 -53352.8200 308.2799 -88539.0592 -53167.7012 308.8109 -12104.9753 299.3717 454877.7810 -5.1508 -10.5806 SMD 877900 -15.6619 -9.88978 -3.78702 0 -0 134.101 PRESSURE: 877900 -11558.6 -332.132 78.0974 -332.132 -11468.9 -223.89 92.4352 -222.602 -13321.6 GPRESSURE: 877900 896.367 -327.22 124.034 -391.696 609.841 -147.625 196.775 -134.33 -1124.72 PRESSAVG: 877900 780.391 -170.576 -94.4216 -170.576 581.106 -63.1962 -77.3099 -56.4267 -1432.57 GPRESSAVG: 877900 773.895 -166.372 -99.525 -171.294 584.599 -66.9247 -69.3008 -43.815 -1429.69 ENERGY: 877900 6359.5794 12157.2797 4951.9130 239.7522 -113588.1928 1294.3014 1.4990 0.0000 35133.0629 -53450.8051 307.8140 -88583.8680 -53266.1443 308.0662 -12116.3799 127.1612 455959.2988 -23.6912 -23.7310 SMD 878000 -15.2587 -9.89715 -2.95265 0 0 -156.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 878000 -11340.7 -155.076 -19.9581 -155.076 -11372.5 -29.8086 -0.468353 -23.6945 -13499.8 GPRESSURE: 878000 883.132 -198.708 -5.79273 -80.3919 585.331 -84.9008 145.752 2.32309 -1269.05 PRESSAVG: 878000 782.624 -191.259 -59.741 -191.259 626.309 -36.9329 -43.6016 -31.6471 -1398.89 GPRESSAVG: 878000 782.516 -191.628 -58.8085 -195.254 632.345 -34.3371 -45.7762 -42.3177 -1404.62 TIMING: 878000 CPU: 20035.9, 0.0228388/step Wall: 20035.9, 0.0228388/step, 32.4946 hours remaining, 176.097656 MB of memory 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 6389.6474 12127.6494 4991.3057 251.5931 -113586.3290 1357.1030 2.0812 0.0000 35024.0348 -53442.9144 306.8588 -88466.9492 -53261.9078 308.3111 -12070.9795 66.4722 456263.2413 3.3493 3.4132 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 -15.832 -9.89843 -3.50392 0 -0 35.0579 PRESSURE: 878100 -11871.7 -232.957 -195.853 -232.957 -11906.4 -299.586 -178.824 -283.934 -13326.5 GPRESSURE: 878100 236.755 -514.662 23.7693 -338.252 305.235 -203.47 133.841 -152.497 -1305.55 PRESSAVG: 878100 698.571 -114.746 -16.132 -114.746 591.476 -132.384 3.342 -119.222 -1270.19 GPRESSAVG: 878100 695.894 -112.131 -16.0033 -107.647 585.448 -125.354 -3.62294 -111.997 -1265.86 ENERGY: 878100 6505.8102 12092.7051 4987.0776 254.8668 -113358.6740 1231.1666 3.2072 0.0000 34881.3246 -53402.5158 305.6085 -88283.8404 -53221.0998 306.7040 -12368.2064 -254.5195 455594.7912 6.6197 5.1616 SMD 878200 -15.3473 -9.90206 -3.79453 0 -0 135.668 PRESSURE: 878200 -11033.7 -134.061 174.906 -134.061 -11727.3 -58.1265 196.811 -48.548 -13539 GPRESSURE: 878200 867.7 -194.976 229.005 -292.605 588.996 -72.2066 342.835 -165.71 -1600.85 PRESSAVG: 878200 637.082 -93.6468 31.104 -93.6468 599.235 -95.399 50.3881 -79.3826 -1255.99 GPRESSAVG: 878200 642.742 -95.5405 25.9386 -98.455 606.049 -102.117 51.2888 -87.7602 -1260.56 ENERGY: 878200 6314.1891 12115.7466 4933.3031 254.8184 -113401.3559 1377.2267 4.3986 0.0000 35048.9597 -53352.7138 307.0772 -88401.6735 -53165.9421 307.1301 -12099.9729 -48.0522 455023.1123 -6.5571 -3.9225 SMD 878300 -14.9877 -9.93862 -3.60064 0 -0 67.9628 PRESSURE: 878300 -11292.7 -263.005 75.5974 -263.005 -11123.8 339.836 87.8319 344.993 -13199.3 GPRESSURE: 878300 905.707 -186.283 37.4025 -158.688 1041.47 231.796 113.838 290.27 -1024.74 PRESSAVG: 878300 768.908 -169.501 40.5962 -169.501 537.416 -73.8459 55.6009 -68.0657 -1347.66 GPRESSAVG: 878300 769.809 -168.062 45.6841 -168.972 540.397 -77.4002 58.9793 -61.7053 -1347.44 ENERGY: 878300 6339.5388 12121.9500 4936.5673 244.0140 -113408.7221 1300.6996 3.6543 0.0000 35097.4714 -53364.8268 307.5022 -88462.2981 -53174.0207 307.6858 -11871.9301 307.4774 454404.7439 -13.7800 -12.4119 SMD 878400 -15.4795 -9.81791 -3.03021 0 0 -130.546 PRESSURE: 878400 -11849.7 223.454 84.1812 223.454 -12289.9 -546.264 95.6175 -537.076 -14277.9 GPRESSURE: 878400 380.917 39.0266 -200.233 -34.266 176.467 -593.535 -103.238 -298.933 -1985.75 PRESSAVG: 878400 784.04 -198.763 86.8781 -198.763 689.709 -36.2574 99.2657 -24.545 -1475.47 GPRESSAVG: 878400 792.571 -207.125 85.7673 -197.781 680.503 -36.0479 101.653 -28.3508 -1470.78 ENERGY: 878400 6502.6523 12155.6716 5027.3749 263.9097 -113291.1901 1129.7692 3.2220 0.0000 34819.0375 -53389.5527 305.0628 -88208.5902 -53204.9633 307.2279 -12805.8153 -476.1225 455268.8064 -0.5743 0.7646 SMD 878500 -15.6455 -9.67611 -3.45069 0 -0 15.1787 PRESSURE: 878500 -11383.6 -324.781 209.161 -324.781 -11687.6 -181.313 223.392 -168.38 -13561.9 GPRESSURE: 878500 802.152 -402.427 44.1087 -216.344 995.415 -133.8 -32.348 -129.993 -1339.22 PRESSAVG: 878500 766.686 -169.093 9.36153 -169.093 613.434 -107.275 22.3815 -95.6328 -1329.34 GPRESSAVG: 878500 754.331 -169.363 17.5408 -159.199 624.428 -103.464 14.4636 -91.553 -1336.24 ENERGY: 878500 6451.8966 12125.0374 4967.5306 245.9051 -113317.8139 1192.2979 2.3122 0.0000 34985.2909 -53347.5433 306.5194 -88332.8342 -53159.2944 307.3518 -12211.0284 152.7808 455470.7121 16.9254 14.1744 SMD 878600 -14.9561 -10.1202 -3.7903 0 -0 132.809 PRESSURE: 878600 -11672.3 -205.491 -388.859 -205.491 -12054 -42.3249 -369.603 -40.0737 -13750.9 GPRESSURE: 878600 347.226 -295.144 -284.331 -141.602 280.044 33.5245 -242.006 -159.182 -1612.27 PRESSAVG: 878600 809.08 -103.19 66.6238 -103.19 567.652 -170.134 81.8418 -164.869 -1306.37 GPRESSAVG: 878600 808.913 -100.882 53.7338 -105.672 560.565 -169.77 88.4826 -171.861 -1305.59 ENERGY: 878600 6390.5710 12049.3772 4964.7879 257.5596 -113269.8235 1064.0338 2.0304 0.0000 35220.7883 -53320.6752 308.5826 -88541.4635 -53128.8342 307.6499 -12492.3947 -328.3348 455272.7021 23.4547 21.2956 SMD 878700 -15.0733 -9.79273 -3.27174 0 0 -47.6823 PRESSURE: 878700 -11076.4 -122.991 -134.407 -122.991 -11734.5 284.173 -113.257 288.851 -13198.8 GPRESSURE: 878700 936.509 -262.774 -26.8022 -125.773 408.58 224.736 99.7132 204.254 -1161.71 PRESSAVG: 878700 855.28 -229.68 -24.957 -229.68 450.951 -9.76368 -5.98404 -8.564 -1316.64 GPRESSAVG: 878700 857.883 -231.024 -13.665 -238.205 447.824 -16.7061 -15.2044 -18.4661 -1317.16 ENERGY: 878700 6262.2523 12241.4690 5016.9332 258.1677 -113556.3745 1332.6825 1.7600 0.0000 35262.0779 -53181.0320 308.9444 -88443.1100 -52991.4833 308.7280 -12003.2197 61.1252 454706.8936 -3.4709 -3.8182 SMD 878800 -15.7784 -9.79908 -3.04754 0 0 -125.915 PRESSURE: 878800 -11237.3 -240.242 77.1769 -240.242 -12045.5 -43.9789 95.377 -32.2088 -13394.5 GPRESSURE: 878800 484.232 -385.087 138.157 -138.071 232.1 105.014 100.756 208.228 -1429.2 PRESSAVG: 878800 768.285 -158.975 82.2925 -158.975 551.372 -71.5669 101.884 -62.8522 -1257.09 GPRESSAVG: 878800 769.433 -153.677 77.3926 -150.608 560.672 -63.1493 95.0724 -53.9947 -1263.42 ENERGY: 878800 6436.3875 12078.4391 4976.4890 250.4515 -112868.5381 774.1090 1.7222 0.0000 35245.0632 -53105.8764 308.7953 -88350.9396 -52916.7238 308.6362 -12225.7449 -237.6225 456826.4243 20.8548 22.2294 SMD 878900 -15.6233 -9.88026 -3.02311 0 0 -134.751 PRESSURE: 878900 -11783.1 1.86372 316.057 1.86372 -11890.5 136.461 341.953 154.989 -13469.8 GPRESSURE: 878900 374.753 -180.505 230.693 -18.7568 308.925 2.94712 251.746 115.494 -1404.23 PRESSAVG: 878900 708.002 -134.434 167.645 -134.434 454.572 106.419 186.839 121.438 -1133.18 GPRESSAVG: 878900 720.359 -133.679 164.074 -139.719 440.967 93.0934 203.531 123.883 -1131.23 ENERGY: 878900 6458.7367 12264.1217 4970.5718 234.4171 -113281.0314 1161.5299 3.9452 0.0000 35156.8389 -53030.8700 308.0224 -88187.7089 -52841.5479 308.7391 -12381.1303 -240.1831 456658.0811 9.7981 10.0322 SMD 879000 -15.2869 -9.71012 -3.49152 0 -0 27.6245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 879000 -11302.2 -244.102 59.1687 -244.102 -11602.9 -49.288 77.0591 -32.6145 -13571.2 GPRESSURE: 879000 952.262 -279.513 58.1603 -257.798 430.363 -285.563 72.8517 -178.428 -1382.11 PRESSAVG: 879000 739.5 -129.9 63.136 -129.9 522.711 33.473 86.1881 49.4978 -1256.4 GPRESSAVG: 879000 737.094 -130.029 62.2212 -130.13 528.599 45.0419 79.0509 54.3689 -1250.29 TIMING: 879000 CPU: 20058.7, 0.0228254/step Wall: 20058.7, 0.0228254/step, 32.4692 hours remaining, 176.097656 MB of memory 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 6487.1605 12113.8340 4995.8216 260.8637 -113220.1767 1181.5328 2.4160 0.0000 35121.5977 -53056.9505 307.7136 -88178.5482 -52872.0931 308.3808 -12158.7775 0.1715 456634.8373 1.9356 5.1361 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 -15.1382 -9.92417 -3.27498 0 0 -47.9462 PRESSURE: 879100 -11771.4 295.156 25.0428 295.156 -11290.4 -62.0987 41.9217 -52.4707 -13771.5 GPRESSURE: 879100 682.416 90.8386 -97.1491 61.015 916.18 -10.4899 -119.111 -120.339 -1647.77 PRESSAVG: 879100 669.133 -91.3553 48.4021 -91.3553 567.193 -17.9784 64.8789 -7.87861 -1252.69 GPRESSAVG: 879100 661.3 -93.0965 57.0279 -100.428 576.088 -18.4767 70.8776 -11.7156 -1254.07 ENERGY: 879100 6349.4635 12066.7221 5023.4132 264.1628 -113332.2990 1279.6646 2.0171 0.0000 35235.3047 -53111.5510 308.7098 -88346.8557 -52922.4650 308.0733 -12277.7504 -16.3904 456624.2112 -5.4542 -5.5608 SMD 879200 -14.9177 -9.93484 -3.12564 0 0 -100.175 PRESSURE: 879200 -11461 -48.3839 355.349 -48.3839 -11999.3 -292.544 384.452 -274.922 -13522.8 GPRESSURE: 879200 857.167 -215.417 142.047 -224.966 624.257 -139.353 98.6581 -290.939 -1104.39 PRESSAVG: 879200 721.721 -164.697 46.2686 -164.697 604.615 -90.2415 69.349 -75.1016 -1360.71 GPRESSAVG: 879200 726.192 -169.25 40.6174 -155.644 592.705 -92.2963 71.0522 -80.2311 -1355.49 ENERGY: 879200 6405.7558 12215.8190 4990.1471 237.2798 -113525.4436 1497.4415 4.4658 0.0000 35108.8473 -53065.6874 307.6019 -88174.5346 -52881.0281 308.2182 -12327.7009 125.6778 456478.3079 -11.4586 -12.1985 SMD 879300 -14.9484 -9.70483 -3.21968 0 0 -67.8527 PRESSURE: 879300 -12012.1 -327.535 199.718 -327.535 -11819.7 34.6439 230.845 49.3631 -13258.2 GPRESSURE: 879300 608.924 -172.373 72.2925 -253.963 850.428 152.241 2.75443 21.9844 -960.283 PRESSAVG: 879300 664.898 -74.1688 139.47 -74.1688 685.973 20.2524 171.844 35.7382 -1310.59 GPRESSAVG: 879300 664.923 -64.9087 130.324 -71.8441 690.398 18.8646 169.217 37.9625 -1316 ENERGY: 879300 6375.0643 12045.3165 4989.6187 237.1584 -113341.4246 1510.3648 4.9291 0.0000 35189.3455 -52989.6271 308.3072 -88178.9727 -52798.4916 308.6358 -12363.3444 166.3564 456680.6830 13.4272 13.1058 SMD 879400 -15.5397 -9.92586 -3.30008 0 0 -40.2686 PRESSURE: 879400 -11704.9 -232.751 388.383 -232.751 -11521 -309.381 414.045 -298.882 -13504.5 GPRESSURE: 879400 510.877 -217.586 273.705 -226.51 742.68 -178.148 197.086 -182.914 -1368.66 PRESSAVG: 879400 653.217 -164.443 90.5533 -164.443 611.225 -16.3004 117.572 -2.99796 -1237.11 GPRESSAVG: 879400 640.945 -165.226 106.133 -165.555 607.117 -5.19914 106.809 11.6521 -1239.84 ENERGY: 879400 6339.3470 12126.6899 5011.2896 238.7023 -113549.4818 1410.8174 2.7182 0.0000 35512.1646 -52907.7528 311.1355 -88419.9174 -52713.7043 309.2456 -12243.4558 -38.3676 457125.5092 9.1096 2.7391 SMD 879500 -16.2289 -9.99821 -3.44321 0 -0 9.10478 PRESSURE: 879500 -11152.5 -252.87 17.4321 -252.87 -11296.9 -106.014 44.5377 -95.7174 -12981.2 GPRESSURE: 879500 1017.13 -357.324 -8.91009 -53.573 865.27 -196.815 152.259 -97.8256 -1049.81 PRESSAVG: 879500 633.391 -95.8455 96.3336 -95.8455 701.176 -100.918 122.77 -92.7443 -1324.86 GPRESSAVG: 879500 628.109 -95.2814 87.1002 -108.831 705.2 -106.775 134.859 -105.568 -1323.95 ENERGY: 879500 6346.0708 12200.5184 5034.8028 239.5134 -113403.1894 1525.6163 3.2138 0.0000 35190.4204 -52863.0336 308.3166 -88053.4540 -52674.4013 309.1919 -11810.2097 277.5292 457355.7884 3.2351 3.1182 SMD 879600 -16.1951 -10.0491 -3.15277 0 0 -92.1387 PRESSURE: 879600 -11577.5 -537.785 72.0877 -537.785 -12003 -6.76094 99.3017 5.83096 -13340.1 GPRESSURE: 879600 149.786 -182.367 183.829 -293.885 -54.7616 215.596 95.457 16.7992 -1362.84 PRESSAVG: 879600 599.451 -46.9395 18.9746 -46.9395 572.442 -63.1209 46.8723 -50.5984 -1141.7 GPRESSAVG: 879600 606.214 -50.4285 15.9497 -41.2941 568.619 -69.4821 49.9051 -57.5765 -1141.61 ENERGY: 879600 6376.6595 12227.4141 4982.5808 248.0334 -113314.4041 1283.8602 2.8596 0.0000 35285.4520 -52907.5445 309.1492 -88192.9965 -52714.5884 309.9363 -12306.8807 -422.6052 457516.1268 10.0641 11.0747 SMD 879700 -15.8121 -9.84071 -3.42041 0 -0 0.491491 PRESSURE: 879700 -10862.2 -494.977 76.0674 -494.977 -11268.3 -284.671 100.546 -270.638 -13458.5 GPRESSURE: 879700 1130.78 -176.081 38.3545 -254.288 732.616 -13.7606 102.745 -151.158 -1168.82 PRESSAVG: 879700 728.102 -258.805 45.4243 -258.805 526.253 -50.4319 68.9148 -37.4775 -1259.17 GPRESSAVG: 879700 724.24 -255.949 50.0215 -246.13 527.734 -40.547 51.7265 -35.8756 -1252.87 ENERGY: 879700 6407.1313 12241.6333 4984.4099 241.6679 -113443.9668 1447.9589 2.7992 0.0000 35242.5875 -52875.7787 308.7736 -88118.3662 -52688.3802 309.9472 -11863.0112 231.5241 455888.0933 -1.6054 -0.2973 SMD 879800 -15.7162 -9.74349 -3.76904 0 -0 121.253 PRESSURE: 879800 -11679 126.524 6.3229 126.524 -11365.5 -243.363 39.0279 -230.118 -13706 GPRESSURE: 879800 565.299 32.151 16.2749 90.8216 425.397 -137.746 209.577 -34.5947 -1424.91 PRESSAVG: 879800 678.03 -191.522 -28.3159 -191.522 536.386 -105.342 1.55251 -90.9077 -1331.77 GPRESSAVG: 879800 693.566 -201.174 -27.7953 -188.64 545.248 -117.548 8.47237 -80.5481 -1324.49 ENERGY: 879800 6417.5286 12343.1387 4976.6629 270.5012 -112767.8131 810.4886 4.8940 0.0000 35159.9455 -52784.6535 308.0496 -87944.5991 -52598.3082 309.2896 -12250.1437 -144.7375 456828.0238 -39.1189 -28.5602 SMD 879900 -15.5683 -9.93117 -3.18523 0 0 -81.9044 PRESSURE: 879900 -11613.8 -316.138 21.8795 -316.138 -11767.7 -376.639 54.8983 -370.445 -13500.6 GPRESSURE: 879900 797.105 -82.6971 -11.1987 -247.826 873.145 -110.571 152.504 -228.274 -1286.66 PRESSAVG: 879900 650.404 -42.507 35.3398 -42.507 653.15 -129.406 71.3431 -121.919 -1250.93 GPRESSAVG: 879900 651.462 -35.6947 38.6933 -55.8484 652.94 -122.321 76.068 -125.934 -1258.67 ENERGY: 879900 6429.1568 12222.6002 4984.8553 261.0030 -113509.4540 1388.1939 4.5539 0.0000 35391.2872 -52827.8036 310.0764 -88219.0908 -52648.6101 310.0765 -12294.0417 127.8642 454804.3440 17.5395 15.2444 SMDTITLE: TS CURRENT_POSITION FORCE SMD 880000 -15.5633 -9.81052 -3.0267 0 0 -137.325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 880000 -11899.5 -240.235 -99.1323 -240.235 -11669.5 107.112 -64.2932 128.331 -13301.3 GPRESSURE: 880000 568.323 -301.612 -65.2933 -240.294 863.229 118.161 11.392 169.017 -1128.83 PRESSAVG: 880000 808.167 -98.7386 83.3526 -98.7386 496.599 6.57505 116.797 22.3867 -1277.35 GPRESSAVG: 880000 794.286 -111.382 76.5718 -92.0409 494.581 5.1948 126.047 21.2309 -1280.33 TIMING: 880000 CPU: 20081.7, 0.0229457/step Wall: 20081.7, 0.0229457/step, 32.6339 hours remaining, 176.097656 MB of memory 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 6377.0815 12302.0528 4981.7719 240.2675 -113416.9194 1362.0505 7.4886 0.0000 35342.4368 -52803.7700 309.6485 -88146.2067 -52618.2133 310.2221 -12290.1232 100.9060 454870.2932 9.1394 2.8454 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 -15.516 -10.0927 -3.44642 0 -0 8.13508 PRESSURE: 880100 -11241.7 -114.448 -141.056 -114.448 -11509.1 115.201 -109.887 128.093 -13411.4 GPRESSURE: 880100 1037.74 -187.175 -40.227 -41.4398 687.548 127.187 70.7746 49.0079 -1142.08 PRESSAVG: 880100 758.161 -31.0372 32.3976 -31.0372 539.375 5.98415 65.6774 21.6067 -1318.77 GPRESSAVG: 880100 761.705 -14.676 41.1528 -32.3998 533.61 4.32954 55.8477 15.9379 -1318.05 ENERGY: 880100 6417.5590 12289.6963 5000.2653 254.4563 -113466.9899 1417.9679 6.1991 0.0000 35245.0373 -52835.8088 308.7951 -88080.8460 -52655.8575 310.5966 -12054.0412 194.4025 455180.0603 -7.0780 -7.5796 SMD 880200 -15.1246 -10.003 -3.53288 0 -0 37.8249 PRESSURE: 880200 -11499.4 -412.308 136.116 -412.308 -12182.9 -396.036 159.386 -388.923 -13544.1 GPRESSURE: 880200 847.757 -256.737 196.511 -173.307 123.802 -202.102 215.202 -244.66 -1458.91 PRESSAVG: 880200 804.812 -57.9621 -34.4851 -57.9621 590.486 -86.6538 -9.30379 -74.1128 -1276.69 GPRESSAVG: 880200 800.956 -60.0087 -36.4177 -57.1523 594.366 -86.4273 2.60033 -59.8441 -1277.18 ENERGY: 880200 6403.0703 12274.7842 5069.7022 249.7431 -113250.9962 1028.9389 3.1143 0.0000 35484.2806 -52737.3626 310.8912 -88221.6432 -52545.2585 310.9899 -12408.7858 -162.4508 455786.5016 39.5377 39.3816 LDB: ============= START OF LOAD BALANCING ============== 20095 LDB: ============== END OF LOAD BALANCING =============== 20095 SMD 880300 -15.4973 -10.0808 -3.26355 0 0 -56.0867 PRESSURE: 880300 -11906.7 259.857 29.1831 259.857 -12243.5 -596.547 53.0843 -585.758 -14328.3 GPRESSURE: 880300 354.142 82.0673 -37.185 -15.9787 6.31708 -507.672 231.479 -370.286 -2217.45 PRESSAVG: 880300 842.548 16.6792 60.7789 16.6792 633.346 -28.7167 83.6547 -19.9775 -1427.23 GPRESSAVG: 880300 842.504 14.7678 59.0902 14.7545 623.098 -27.4512 75.4311 -22.719 -1425.38 ENERGY: 880300 6406.7952 12329.8736 5026.1200 249.4656 -112984.8381 901.6672 4.2471 0.0000 35333.4956 -52733.1738 309.5701 -88066.6694 -52545.5308 310.9747 -12826.1736 -618.9977 456700.8951 16.2228 13.4060 LDB: ============= START OF LOAD BALANCING ============== 20097.2 LDB: TIME 20097.2 LOAD: AVG 1.56168 MAX 1.60854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28269 LDB: TIME 20097.2 LOAD: AVG 1.56168 MAX 1.60854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28269 LDB: ============== END OF LOAD BALANCING =============== 20097.2 SMD 880400 -15.7444 -9.82025 -2.91552 0 0 -177.337 PRESSURE: 880400 -11311 -196.653 -187.92 -196.653 -10891.4 158.956 -167.661 173.734 -12665.3 GPRESSURE: 880400 825.249 -379.376 -166.592 -123.984 971.36 197.44 -41.1267 141.661 -778.551 PRESSAVG: 880400 701.152 -73.4548 43.7827 -73.4548 411.46 -24.2658 66.1253 -9.3284 -1198.11 GPRESSAVG: 880400 708.757 -77.5706 44.3807 -77.488 419.533 -25.6284 70.8091 -21.8469 -1199.23 ENERGY: 880400 6336.1012 12224.4083 5038.5618 226.1363 -113341.8158 1251.3401 4.5028 0.0000 35566.3004 -52694.4649 311.6098 -88260.7653 -52509.6422 310.9888 -11622.5824 339.3525 455600.1922 -28.5000 -23.6461 SMD 880500 -15.0517 -9.87572 -3.27723 0 0 -52.0287 PRESSURE: 880500 -11224.9 49.3273 -252.587 49.3273 -11400 47.6367 -235.122 59.2685 -13510.1 GPRESSURE: 880500 636.767 -16.4699 -117.612 -133.365 598.549 161.483 -121.621 130.895 -1653.76 PRESSAVG: 880500 658.253 -144.723 -103.325 -144.723 526.515 31.2301 -85.6407 43.5156 -1232.41 GPRESSAVG: 880500 655.259 -140.898 -101.354 -134.113 534.333 27.469 -91.7435 51.4442 -1233.48 ENERGY: 880500 6452.0746 12224.6677 5013.6693 258.7351 -113058.2736 1149.9271 3.5401 0.0000 35141.9361 -52813.7235 307.8918 -87955.6596 -52628.4320 310.0245 -12044.9947 -139.4807 455550.3239 -15.8805 -14.6290 SMD 880600 -15.1084 -10.1579 -3.8881 0 -0 159.837 PRESSURE: 880600 -11647.7 -264.381 147.408 -264.381 -11823.2 -458.32 165.328 -452.662 -13412.3 GPRESSURE: 880600 631.44 -330.524 260.77 87.6481 731.217 -198.046 306.39 -199.58 -1146.26 PRESSAVG: 880600 679.77 -143.855 -1.74143 -143.855 716.277 -60.559 15.7317 -52.9913 -1408.91 GPRESSAVG: 880600 688.725 -150.142 -1.78539 -140.442 716.782 -58.0241 20.5127 -51.497 -1401.2 ENERGY: 880600 6505.1650 12212.2465 4996.7038 247.8535 -113330.9769 1178.1730 2.8669 0.0000 35305.0413 -52882.9268 309.3208 -88187.9682 -52700.3737 309.3808 -12294.4110 72.1309 455022.0444 -4.2860 1.4363 SMD 880700 -15.4006 -9.93667 -4.04449 0 -0 213.819 PRESSURE: 880700 -11647.4 -353.393 176.571 -353.393 -11934.3 -99.9823 190.949 -91.055 -13920.3 GPRESSURE: 880700 625.818 -87.207 249.786 -137.578 203.727 -112.331 112.833 -227.622 -1764.78 PRESSAVG: 880700 746.375 -186.713 -37.6233 -186.713 712.395 -48.9993 -21.577 -39.457 -1398.2 GPRESSAVG: 880700 739.026 -172.908 -40.9831 -196.658 705.975 -43.8235 -26.8512 -42.1194 -1408.52 ENERGY: 880700 6446.1839 12197.7365 5046.2981 254.0783 -113260.3255 1045.9624 3.0365 0.0000 35378.4061 -52888.6237 309.9636 -88267.0298 -52701.8761 309.7787 -12500.6815 -311.7444 456028.6444 20.1888 12.1605 SMD 880800 -15.5984 -9.62801 -3.46794 0 -0 13.1817 PRESSURE: 880800 -11853.5 -58.3565 88.5336 -58.3565 -10905.6 -201.419 103.242 -183.738 -14070 GPRESSURE: 880800 337.103 -122.616 32.0473 -37.9937 858.42 -168.575 295.155 -30.6054 -1540.45 PRESSAVG: 880800 734.162 -137.517 29.4436 -137.517 712.454 -29.0739 40.0986 -16.2033 -1434.33 GPRESSAVG: 880800 735.076 -140.006 24.6756 -132.365 708.339 -43.8402 47.8901 -6.88578 -1438.18 ENERGY: 880800 6439.5842 12144.5743 5082.1244 252.1483 -113185.2334 1013.9669 2.9203 0.0000 35433.2715 -52816.6435 310.4443 -88249.9149 -52628.6063 309.6469 -12276.3385 -114.9748 455830.8663 4.0942 1.7452 SMD 880900 -15.2148 -9.81162 -3.0814 0 0 -121.449 PRESSURE: 880900 -11721.2 -350.927 -42.2153 -350.927 -11232.5 -156.994 -22.5997 -125.772 -13219.6 GPRESSURE: 880900 485.024 -30.0227 -46.9087 -291.981 776.33 -150.875 78.0739 -133.616 -976.692 PRESSAVG: 880900 577.996 -182.819 15.1195 -182.819 695.885 -49.1667 32.8032 -27.5721 -1234.86 GPRESSAVG: 880900 578.867 -183.363 19.1468 -191.42 703.366 -41.1741 28.6653 -19.8341 -1228.58 ENERGY: 880900 6289.1285 12280.8903 5063.5567 223.0763 -113366.5486 1196.9944 3.8325 0.0000 35531.3210 -52777.7488 311.3033 -88309.0698 -52589.4170 309.7150 -12057.7541 94.8876 456397.3114 13.0064 17.8844 SMD 881000 -14.9443 -9.45465 -3.66265 0 -0 80.1255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 881000 -12055.5 -271.383 213.123 -271.383 -11352 207.974 231.386 230.663 -13977 GPRESSURE: 881000 374.121 -75.7496 210.154 141.285 564.023 152.25 196.658 57.0088 -1799.57 PRESSAVG: 881000 683.046 -117.044 168.361 -117.044 584.081 74.3953 187.746 100.93 -1279.71 GPRESSAVG: 881000 682.348 -122.466 158.246 -112.76 580.143 79.1382 183.561 92.4592 -1276.23 TIMING: 881000 CPU: 20104.5, 0.0227823/step Wall: 20104.5, 0.0227823/step, 32.3951 hours remaining, 176.097656 MB of memory 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 6381.8747 12156.5458 5034.1062 237.3507 -113193.6393 1051.7605 2.7490 0.0000 35413.3738 -52915.8787 310.2700 -88329.2524 -52726.4314 309.7586 -12461.4792 -287.1425 456609.9843 -4.1957 -4.5810 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 -14.8603 -9.70339 -3.67438 0 -0 83.8534 PRESSURE: 881100 -11420.1 -239.892 235.857 -239.892 -11488.5 -5.19943 247.92 1.20928 -13374.1 GPRESSURE: 881100 557.008 -146.351 7.66387 -108.98 403.534 -42.8134 262.566 24.7039 -1330.07 PRESSAVG: 881100 612.486 -145.358 111.217 -145.358 507.403 -36.6148 126.783 -19.6175 -1186.92 GPRESSAVG: 881100 610.038 -137.322 117.351 -147.452 504.453 -47.6307 139.849 -19.7644 -1194.68 ENERGY: 881100 6431.4466 12197.7856 5044.5012 251.7095 -113135.3654 1078.8336 0.9730 0.0000 35282.1114 -52848.0045 309.1199 -88130.1159 -52666.7351 310.0070 -12094.2536 -123.1777 457122.7347 -22.3422 -26.7297 SMD 881200 -15.3077 -9.64781 -3.41189 0 0 -7.68213 PRESSURE: 881200 -11512.5 409.511 65.0855 409.511 -11584.7 -191.917 81.2608 -196.031 -12916.2 GPRESSURE: 881200 679.976 16.7712 9.42731 265.405 644.091 -33.9307 37.2742 -14.704 -1131.34 PRESSAVG: 881200 639.403 -121.559 112.495 -121.559 526.832 4.53242 126.47 5.86374 -1180.33 GPRESSAVG: 881200 640.288 -127.665 119.883 -121.61 526.9 4.51552 111.94 0.728689 -1174.74 ENERGY: 881200 6346.2178 12135.0470 5032.7111 283.5856 -113174.1438 1199.8516 1.9739 0.0000 35279.3258 -52895.4310 309.0955 -88174.7568 -52709.7241 309.6790 -12004.4761 64.2425 456418.4510 -4.6976 -2.5175 SMD 881300 -15.6368 -9.55509 -3.39373 0 0 -14.3368 PRESSURE: 881300 -11571.6 -165.56 214.138 -165.56 -12054.2 44.8149 238.006 40.0204 -13701.4 GPRESSURE: 881300 634.571 -258.777 221.669 -210.622 302.725 -27.7575 228.967 47.2183 -1523.88 PRESSAVG: 881300 729.796 -92.9016 57.4088 -92.9016 335.98 40.5886 76.0472 34.4965 -1151.78 GPRESSAVG: 881300 733.207 -94.9419 54.4807 -95.7978 333.959 37.1048 77.6167 41.2994 -1148.9 ENERGY: 881300 6426.8528 12238.7342 5033.7852 265.3514 -113294.4106 1260.8132 3.2872 0.0000 35094.4200 -52971.1666 307.4755 -88065.5866 -52782.8768 308.4798 -12442.3814 -195.5278 457451.2584 -28.6675 -27.2458 SMD 881400 -14.8977 -9.92623 -3.50578 0 -0 24.2403 PRESSURE: 881400 -11472.5 -389.867 229.685 -389.867 -11968.1 138.767 257.847 140.974 -13879.3 GPRESSURE: 881400 746.368 -147.573 52.3599 -177.787 329.75 75.9081 237.22 -92.7276 -1683.27 PRESSAVG: 881400 812.632 -168.945 99.0655 -168.945 511.826 -13.6899 124.585 -13.435 -1266.35 GPRESSAVG: 881400 808.87 -173.037 97.3755 -158.936 518.33 -1.81795 114.338 -22.5295 -1273.25 ENERGY: 881400 6414.2627 12255.0169 5041.2102 253.6252 -113240.5481 1083.9437 3.7338 0.0000 35285.1462 -52903.6093 309.1465 -88188.7555 -52715.5909 309.2183 -12439.9546 -202.3843 456504.1786 19.3700 17.9826 SMD 881500 -14.9863 -10.0347 -4.20902 0 -0 268.196 PRESSURE: 881500 -11613.8 -36.3676 142.104 -36.3676 -11654.3 -182.261 157.746 -190.483 -13319.8 GPRESSURE: 881500 773.394 -239.407 105.401 93.4147 813.731 -137.447 157.369 -86.7197 -1229.72 PRESSAVG: 881500 687.317 -75.9024 117.552 -75.9024 625.911 89.991 137.624 89.1192 -1306.24 GPRESSAVG: 881500 684.395 -67.1089 123.276 -75.3745 625.523 90.2874 153.527 86.9324 -1304.21 ENERGY: 881500 6324.0388 12316.2910 4979.2948 252.1730 -113368.7991 1193.8303 2.4657 0.0000 35387.8475 -52912.8580 310.0463 -88300.7055 -52727.4906 310.5717 -12195.9694 119.1345 455813.7218 2.3285 1.9039 SMD 881600 -15.2614 -9.67087 -3.72503 0 -0 99.7119 PRESSURE: 881600 -10983.3 135.746 -78.8569 135.746 -11824.3 -666.046 -55.5578 -676.178 -13453.3 GPRESSURE: 881600 1129.57 290.719 -111.34 119.465 711.498 -284.429 -144.749 -525.473 -1279.15 PRESSAVG: 881600 823.544 12.2968 154.687 12.2968 600.142 -79.236 174.338 -87.6425 -1436.43 GPRESSAVG: 881600 824.835 20.5604 147.898 -1.9933 597.175 -79.7585 178.077 -83.6251 -1428.99 ENERGY: 881600 6384.9877 12208.7900 5087.4882 263.7042 -113712.0757 1555.5902 3.8137 0.0000 35327.2115 -52880.4901 309.5151 -88207.7016 -52698.3743 309.1987 -12086.9632 187.3054 455283.5255 -4.2476 -2.3279 SMD 881700 -15.5678 -9.43266 -3.20494 0 0 -81.3128 PRESSURE: 881700 -11654.8 179.518 71.8837 179.518 -11143.8 -166.14 96.6276 -175.996 -13665.2 GPRESSURE: 881700 450.438 -3.21564 -6.37869 91.3734 858.522 -81.4928 105.156 -231.384 -1665.7 PRESSAVG: 881700 761.1 -73.6168 99.0564 -73.6168 551.412 -160.339 123.541 -170.057 -1302.57 GPRESSAVG: 881700 755.577 -90.8957 102.846 -68.7698 551.394 -163.751 127.366 -168.119 -1305.36 ENERGY: 881700 6404.5196 12197.3008 4993.4765 248.6106 -113106.4140 1144.1919 4.1142 0.0000 35222.6198 -52891.5806 308.5987 -88114.2004 -52702.2526 309.6054 -12154.5990 -118.9122 456130.9829 3.3156 0.5359 SMD 881800 -15.1569 -9.48727 -3.43696 0 0 -1.05768 PRESSURE: 881800 -11598.5 467.021 243.147 467.021 -11527 -162.488 265.103 -165.246 -13243 GPRESSURE: 881800 378.576 327.987 32.2564 285.257 702.156 -78.5971 147.674 -210.988 -1335.21 PRESSAVG: 881800 637.306 64.9132 144.437 64.9132 584.423 50.1061 167.906 44.4994 -1253.2 GPRESSAVG: 881800 647.707 62.1706 129.847 61.7306 586.566 46.8503 168.18 37.1886 -1253 ENERGY: 881800 6427.5700 12287.0012 5010.8192 267.0725 -113334.4706 1329.5960 5.0402 0.0000 35264.4435 -52742.9279 308.9651 -88007.3714 -52559.8543 309.0997 -12122.8106 -84.8272 455419.6093 -10.4913 -6.2407 SMD 881900 -14.8497 -9.91053 -3.62606 0 -0 64.2893 PRESSURE: 881900 -11416.8 197.223 184.936 197.223 -11925.4 -405.873 208.361 -389.882 -12973.4 GPRESSURE: 881900 760.05 -133.854 58.9963 -52.4505 489.408 -135.121 174.454 -63.4314 -767.253 PRESSAVG: 881900 593.807 91.2931 36.9168 91.2931 646.383 -98.1264 59.5554 -89.8224 -1309.59 GPRESSAVG: 881900 596.829 88.4684 51.6843 99.1993 649.747 -96.5196 53.5336 -75.4553 -1304.19 ENERGY: 881900 6359.9853 12269.0417 5008.6636 245.9943 -113419.6633 1359.5164 8.1185 0.0000 35351.6231 -52816.7205 309.7289 -88168.3436 -52628.4670 310.5828 -12105.2020 160.7348 455101.3286 -23.1321 -19.2045 SMD 882000 -14.9086 -9.97231 -3.15017 0 0 -101.381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 882000 -10979.9 168.912 28.8605 168.912 -11624.6 -575.055 66.7242 -561.369 -13346.5 GPRESSURE: 882000 995.02 47.107 22.9383 -12.1027 857.111 -233.698 -146.502 -362.399 -925.115 PRESSAVG: 882000 747.04 -17.063 77.5135 -17.063 655.723 -26.711 109.616 -12.2507 -1434.78 GPRESSAVG: 882000 744.897 -1.30638 77.4517 -21.1068 654.763 -16.2506 112.665 -18.8405 -1441.86 TIMING: 882000 CPU: 20127.2, 0.0227782/step Wall: 20127.2, 0.0227782/step, 32.383 hours remaining, 176.097656 MB of memory 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 6394.3317 12254.4930 5019.4235 237.0721 -113207.6752 1217.3331 7.3843 0.0000 35259.2358 -52818.4017 308.9195 -88077.6375 -52639.4965 309.9821 -11983.6326 309.0053 455687.1355 -10.6717 -14.0676 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 -15.491 -9.91802 -2.96004 0 0 -167.778 PRESSURE: 882100 -11584.5 265.015 -181.853 265.015 -11913.3 -419.665 -144.578 -413.297 -13879 GPRESSURE: 882100 260.562 -56.0004 -142.023 175.934 223.609 -178.339 -156.293 -213.177 -1550.63 PRESSAVG: 882100 782.017 -48.4892 81.8509 -48.4892 655.519 -114.023 119.985 -102.067 -1477.87 GPRESSAVG: 882100 785.488 -48.883 73.8669 -46.1353 650.287 -115.345 111.117 -105.221 -1477.9 ENERGY: 882100 6445.4657 12378.4037 5032.6501 235.4785 -113295.1586 1131.1380 5.2607 0.0000 35216.7152 -52850.0467 308.5470 -88066.7619 -52669.0174 309.0994 -12458.9238 -355.4849 455552.1809 -13.4456 -14.0409 SMD 882200 -15.402 -9.96565 -3.275 0 0 -58.7107 PRESSURE: 882200 -10977.1 71.4124 476.05 71.4124 -11694.6 -523.826 505.545 -532.29 -13578.3 GPRESSURE: 882200 1140.45 -80.1417 361.392 20.2839 704.694 -360.757 556.41 -454.573 -1154.08 PRESSAVG: 882200 823.888 77.2884 151.32 77.2884 558.074 -33.6957 183.984 -33.0156 -1288.02 GPRESSAVG: 882200 822.489 79.5459 153.49 84.2287 551.344 -41.3381 188.272 -26.9502 -1289.71 ENERGY: 882200 6444.2817 12225.7405 5041.9451 262.2080 -113326.3122 1269.5946 3.5977 0.0000 35257.8557 -52821.0889 308.9074 -88078.9446 -52644.6321 309.9586 -12083.3119 230.3547 455196.0126 31.3141 28.0419 SMD 882300 -15.4637 -9.88917 -3.59887 0 -0 53.4527 PRESSURE: 882300 -11323.2 -230.742 43.9222 -230.742 -12455.8 228.435 74.3081 219.295 -13441.2 GPRESSURE: 882300 1052.51 -459.777 254.916 -191.787 237.668 45.6641 199.375 127.646 -1235.3 PRESSAVG: 882300 756.569 -29.9497 136.401 -29.9497 525.557 -61.1556 168.712 -70.3348 -1241.68 GPRESSAVG: 882300 753.819 -27.6976 140.136 -37.1752 536.24 -52.9187 175.645 -77.8952 -1243.29 ENERGY: 882300 6502.9655 12201.3839 5008.6515 255.9230 -113373.5831 1053.4796 5.5848 0.0000 35483.0785 -52862.5164 310.8807 -88345.5949 -52673.1836 310.7872 -12406.7305 18.2933 455748.6457 13.4811 15.5905 SMD 882400 -15.4912 -9.73492 -3.59445 0 -0 51.5707 PRESSURE: 882400 -11966.1 227.26 123.095 227.26 -11689.6 344.495 154.532 333.546 -13999 GPRESSURE: 882400 519.881 -1.89856 168.463 11.7188 584.496 279.367 -91.8146 64.1686 -1893.96 PRESSAVG: 882400 758.654 -67.1633 34.5531 -67.1633 593.906 96.8596 66.8897 85.8986 -1386.36 GPRESSAVG: 882400 767.702 -73.0972 38.59 -60.5013 587.804 93.4401 57.5267 86.7288 -1386.92 ENERGY: 882400 6369.6345 12248.9745 5050.0830 249.9192 -113241.3836 1094.8445 4.1412 0.0000 35335.7298 -52888.0570 309.5897 -88223.7868 -52700.6386 309.4356 -12551.5636 -263.1928 456468.8276 -11.2656 -10.4706 SMD 882500 -15.2475 -9.97242 -3.16856 0 0 -96.7293 PRESSURE: 882500 -11387 207.977 177.747 207.977 -11259.7 1.33116 214.908 -0.714442 -12910.5 GPRESSURE: 882500 907.505 224.731 210.168 150.903 569.735 21.196 -8.52255 192.735 -1065.91 PRESSAVG: 882500 744.447 44.3017 195.429 44.3017 521.368 56.1034 230.354 50.4534 -1248.74 GPRESSAVG: 882500 731.099 50.3851 184.576 45.1066 511.568 53.9953 224.836 56.932 -1239.62 ENERGY: 882500 6325.6575 12321.5065 4997.7993 266.0520 -113152.8923 1065.7747 4.7701 0.0000 35165.2358 -53006.0965 308.0959 -88171.3324 -52819.5316 309.8377 -11852.3824 137.1102 456125.9078 5.6901 1.0167 SMD 882600 -15.3691 -9.58694 -3.69362 0 -0 85.3262 PRESSURE: 882600 -11837.3 -445.94 271.693 -445.94 -11216.3 -75.142 299.288 -86.6856 -13460.4 GPRESSURE: 882600 439.639 -260.036 110.94 -253.331 629.625 52.2413 125.749 161.19 -1410.18 PRESSAVG: 882600 699.855 27.0667 43.7307 27.0667 595.721 16.2456 77.6086 11.915 -1174.27 GPRESSAVG: 882600 699.424 29.1139 49.2249 26.3934 601.053 21.5587 88.3195 15.4537 -1172.46 ENERGY: 882600 6395.9529 12271.4107 4986.0919 262.2219 -113189.3093 1214.1187 4.1648 0.0000 35075.1870 -52980.1613 307.3070 -88055.3483 -52793.8288 309.7425 -12171.3481 -113.6390 456573.7290 40.4342 42.6733 SMD 882700 -15.2409 -9.8315 -3.7693 0 -0 111.27 PRESSURE: 882700 -11789.4 31.74 291.93 31.74 -11959.2 -279.043 319.734 -293.131 -13034.2 GPRESSURE: 882700 676.612 220.765 166.725 12.2256 434.513 -101.612 273.109 30.935 -767.065 PRESSAVG: 882700 621.024 -34.3483 109.475 -34.3483 613.526 -25.6895 134.679 -39.5288 -1250.32 GPRESSAVG: 882700 620.353 -32.2345 119.613 -36.0262 621.516 -20.52 132.764 -47.5203 -1254.66 ENERGY: 882700 6384.5148 12268.5910 5003.3072 240.7267 -113287.9192 1306.3288 4.0110 0.0000 35072.8708 -53007.5689 307.2867 -88080.4397 -52825.9311 308.3384 -12260.9767 114.6866 456235.5320 -5.2553 -4.2645 SMD 882800 -14.9279 -9.90004 -3.53996 0 -0 31.2502 PRESSURE: 882800 -11152.8 -27.2662 102.283 -27.2662 -11683.4 -413.394 127.759 -420.95 -13311.7 GPRESSURE: 882800 930.585 87.3728 -12.628 -80.6023 254.391 -431.7 26.2383 -257.509 -1241.9 PRESSAVG: 882800 671.627 -10.5275 230.868 -10.5275 440.11 -155.034 257.414 -167.61 -1172.76 GPRESSAVG: 882800 669.828 -30.9635 207.035 -12.8315 431.879 -160.081 266.132 -161.185 -1172.45 ENERGY: 882800 6351.6768 12286.3699 4964.5070 248.7676 -113004.1104 1118.5763 3.4766 0.0000 34954.2306 -53076.5057 306.2472 -88030.7363 -52891.5003 308.0315 -12049.2853 -18.9736 456584.9988 -20.3409 -23.5798 SMD 882900 -15.1593 -9.77269 -3.77763 0 -0 113.469 PRESSURE: 882900 -11172.4 76.7772 154.486 76.7772 -11410.4 -377.766 185.706 -383.842 -13628.9 GPRESSURE: 882900 851.642 65.1667 137.98 11.4565 580.097 -134.095 30.3629 -383.313 -1395.38 PRESSAVG: 882900 729.573 27.4676 64.3136 27.4676 503.738 -60.7757 92.6147 -66.3039 -1251.15 GPRESSAVG: 882900 735.92 33.9929 74.0198 27.1845 515.518 -66.5343 91.1263 -59.2018 -1256.96 ENERGY: 882900 6380.3318 12262.5974 4996.0042 238.2891 -113573.3826 1534.6868 4.7106 0.0000 35156.2839 -53000.4788 308.0175 -88156.7627 -52811.3153 308.3116 -12070.5596 12.1201 455738.4592 -5.9455 -1.8415 SMD 883000 -15.3685 -9.61908 -3.63189 0 -0 62.4928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 883000 -11524.9 156.047 75.5431 156.047 -11795.9 -290.675 114.273 -285.039 -13593.2 GPRESSURE: 883000 585.018 135.406 10.0083 91.0669 320.861 -251.15 -38.1583 -216.249 -1487.1 PRESSAVG: 883000 836.368 54.0821 38.3926 54.0821 598.996 -90.0638 71.3239 -92.245 -1373.5 GPRESSAVG: 883000 836.808 56.1108 48.2471 55.226 593.189 -86.7607 63.8038 -104.744 -1368.01 TIMING: 883000 CPU: 20150.1, 0.0228287/step Wall: 20150.1, 0.0228287/step, 32.4484 hours remaining, 176.097656 MB of memory 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 6346.3233 12255.8717 4996.5557 249.0509 -112969.8846 926.7470 6.6252 0.0000 35172.2749 -53016.4360 308.1576 -88188.7109 -52836.3323 308.7800 -12304.6802 -193.7392 456428.9861 20.6200 20.6620 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 -15.5528 -9.94374 -3.22673 0 0 -78.6055 PRESSURE: 883100 -11946.9 146.242 194.591 146.242 -11820 -275.992 229.26 -261.297 -13094.1 GPRESSURE: 883100 295.456 163.176 316.412 136.834 390.995 -207.934 316.664 -276.489 -1364.09 PRESSAVG: 883100 667.987 -30.8348 58.469 -30.8348 589.009 -122.497 97.4512 -113.893 -1180.2 GPRESSAVG: 883100 665.083 -36.4148 53.8238 -29.1671 582.378 -131.267 94.571 -110.712 -1181.76 ENERGY: 883100 6454.1553 12279.0643 5005.8623 231.5796 -113207.0257 1121.7024 5.5281 0.0000 35038.1485 -53070.9852 306.9825 -88109.1337 -52896.5689 309.2005 -12287.0355 -225.8798 455802.9412 25.5994 21.8995 SMD 883200 -15.8541 -10.0344 -3.13 0 0 -112.557 PRESSURE: 883200 -11379.9 357.781 -64.0649 357.781 -11924.8 -347.286 -27.0789 -348.192 -13254.9 GPRESSURE: 883200 658.186 187.789 44.591 185.869 342.62 -363.755 -25.2915 -306.626 -1363.93 PRESSAVG: 883200 646.258 -10.9294 93.9478 -10.9294 575.605 -70.3471 125.94 -63.2983 -1318.78 GPRESSAVG: 883200 646.241 -4.18708 92.093 -25.7458 585.082 -66.6583 131.46 -77.1704 -1319.08 ENERGY: 883200 6418.5165 12206.8882 5056.9270 244.7182 -113303.1338 1217.1488 6.5814 0.0000 35164.4353 -52987.9184 308.0889 -88152.3537 -52805.4557 309.2565 -12186.5517 -121.0411 455927.4409 -32.3056 -29.2521 SMD 883300 -15.4568 -9.47028 -3.40963 0 0 -15.7621 PRESSURE: 883300 -11032.3 216.7 233.832 216.7 -11184.3 238.368 275.896 239.119 -12774.8 GPRESSURE: 883300 733.625 66.4956 182.182 45.729 788.742 16.1906 372.712 154.384 -998.398 PRESSAVG: 883300 730.347 46.116 1.19326 46.116 551.66 -46.9427 41.6224 -48.4356 -1291.69 GPRESSAVG: 883300 734.984 43.447 9.50382 60.4524 549.799 -42.1933 43.4841 -39.7608 -1287.52 ENERGY: 883300 6249.7991 12215.1290 5023.4811 247.3654 -113249.4999 1248.1063 7.1533 0.0000 35238.6430 -53019.8228 308.7391 -88258.4658 -52832.7902 308.6747 -11663.7876 174.6565 455976.7982 -3.2293 -0.9122 SMD 883400 -15.1989 -9.75768 -3.49247 0 -0 12.6696 PRESSURE: 883400 -11453.5 127.86 -124.684 127.86 -12221.7 141.672 -94.4483 148.274 -13620 GPRESSURE: 883400 602.622 90.6358 -122.013 67.0068 -185.046 54.1461 -132.051 5.07087 -1514.09 PRESSAVG: 883400 790.458 102.183 -23.506 102.183 481.61 2.267 13.5494 7.83532 -1323.6 GPRESSAVG: 883400 793.197 90.0309 -28.3389 108.072 483.443 3.54562 2.32404 10.8097 -1321.76 ENERGY: 883400 6353.9413 12160.7276 5004.4007 276.1228 -113117.4891 1108.3166 5.6174 0.0000 35212.6538 -52995.7088 308.5114 -88208.3626 -52809.0447 308.5858 -12431.7271 -365.5044 457069.9314 -17.1777 -15.0415 SMD 883500 -15.4122 -9.90187 -3.47456 0 -0 6.09951 PRESSURE: 883500 -11474.4 19.1755 419.944 19.1755 -11227.5 -257.243 452.328 -248.231 -13427.4 GPRESSURE: 883500 892.385 -29.5653 313.7 -119.779 763.129 -302.827 340.48 -246.057 -1331.63 PRESSAVG: 883500 789.729 6.8347 -21.7701 6.8347 618.582 118.847 6.98988 125.895 -1351.73 GPRESSAVG: 883500 794.223 20.1168 -29.6962 7.08704 619.15 113.067 11.8427 127.536 -1347.77 ENERGY: 883500 6378.4255 12305.6787 5042.7883 234.8120 -113309.9750 1249.7721 5.6486 0.0000 35115.6874 -52977.1624 307.6618 -88092.8498 -52791.9510 309.2196 -12043.1133 107.9624 456045.9459 18.8617 21.8661 SMD 883600 -15.5161 -9.73883 -3.37923 0 0 -27.3642 PRESSURE: 883600 -11579.6 93.8013 282.46 93.8013 -11361.3 78.8596 309.229 91.2208 -13544.5 GPRESSURE: 883600 962.542 14.0795 189.113 90.0376 860.282 94.3796 406.973 180.146 -1252.04 PRESSAVG: 883600 749.041 -21.6125 63.3668 -21.6125 613.174 42.8996 93.1117 51.3049 -1309.14 GPRESSAVG: 883600 753.166 -28.0315 63.5266 -18.5542 608.52 47.5691 96.1618 51.5837 -1317.83 ENERGY: 883600 6362.7638 12084.7231 5022.5267 266.6932 -113262.2020 1277.9296 3.9340 0.0000 35256.5949 -52987.0368 308.8964 -88243.6317 -52802.4952 308.3875 -12161.7798 190.2622 455981.9271 17.6909 14.6178 SMD 883700 -15.4512 -9.66337 -3.08752 0 0 -129.05 PRESSURE: 883700 -11574.3 122.017 -81.9254 122.017 -11487.9 112.185 -56.371 126.905 -13652.9 GPRESSURE: 883700 907.006 -40.9972 -92.2544 49.6655 740.176 -108.691 88.9658 -92.2129 -1208.08 PRESSAVG: 883700 615.227 -76.4388 -64.4558 -76.4388 602.057 79.3661 -40.3907 92.9921 -1222.02 GPRESSAVG: 883700 615.36 -73.0866 -50.4853 -86.4074 607.679 73.1705 -43.9468 97.7767 -1222.5 ENERGY: 883700 6369.1511 12239.0281 5015.7643 228.6677 -113313.4479 1178.4677 3.5096 0.0000 35305.2471 -52973.6122 309.3226 -88278.8593 -52789.6676 309.1980 -12238.3685 146.3670 454757.5008 -1.5792 0.1785 SMD 883800 -15.2978 -8.93665 -3.00883 0 0 -156.736 PRESSURE: 883800 -12110.9 108.093 -204.779 108.093 -11768.6 124.614 -182.171 138.174 -13296.8 GPRESSURE: 883800 427.457 -7.60432 -84.5208 -18.1139 381.337 -73.8897 -18.8721 100.04 -1306.35 PRESSAVG: 883800 696.854 49.1566 -61.1977 49.1566 588.614 127.226 -34.206 141.939 -1202.53 GPRESSAVG: 883800 692.981 50.6938 -65.8086 61.8385 582.184 121.546 -36.4194 137.929 -1207.38 ENERGY: 883800 6469.6926 12168.2802 5010.8512 263.3905 -113322.8319 1317.7139 2.5164 0.0000 35114.4730 -52975.9139 307.6512 -88090.3870 -52796.7624 308.9798 -12392.1173 -165.8523 456162.2012 27.6452 22.5939 SMD 883900 -15.7067 -9.35589 -3.56112 0 -0 34.7801 PRESSURE: 883900 -11351.6 284.477 81.2718 284.477 -11636.9 224.446 100.26 235.608 -13119.3 GPRESSURE: 883900 1052.82 200.824 -86.5228 113.112 650.067 161.847 98.7828 47.6709 -1203.37 PRESSAVG: 883900 693.519 8.44241 -26.8512 8.44241 554.183 93.881 -7.55106 106.078 -1231.61 GPRESSAVG: 883900 696.159 10.9236 -28.2122 -5.05519 562.359 102.737 -0.548445 106.482 -1235.77 ENERGY: 883900 6313.3004 12313.4531 4996.9029 239.4879 -113511.3317 1341.3463 2.3907 0.0000 35364.7118 -52939.7386 309.8436 -88304.4505 -52756.0884 309.8854 -12035.9333 166.5044 455493.7025 5.3655 7.5837 SMD 884000 -15.5161 -9.5201 -4.03735 0 -0 199.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 884000 -12117 441.442 -291.016 441.442 -11420.7 -170.422 -271.875 -166.867 -13146 GPRESSURE: 884000 173.948 182.461 -301.347 190.579 678.959 -155.478 -145.817 -16.8516 -1063.31 PRESSAVG: 884000 721.193 -4.82843 26.4016 -4.82843 511.413 91.2525 45.9774 99.5526 -1250.32 GPRESSAVG: 884000 717.752 -9.53249 20.1983 -14.6258 503.545 91.0282 35.7465 87.1336 -1237.61 TIMING: 884000 CPU: 20173, 0.0228927/step Wall: 20173, 0.0228927/step, 32.5331 hours remaining, 176.097656 MB of memory 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 6364.0355 12194.8172 5063.0825 244.0876 -113145.2830 1058.8677 2.6785 0.0000 35321.5204 -52896.1935 309.4652 -88217.7139 -52709.9947 309.7198 -12227.8836 -70.1338 455903.3025 -5.9047 -5.4372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 884000 SMD 884100 -15.1564 -9.0511 -3.7364 0 -0 94.9767 PRESSURE: 884100 -11506.2 233.228 -120.721 233.228 -11877 221.522 -103.97 229.551 -13710.5 GPRESSURE: 884100 724.099 98.5499 -128.429 -27.1513 600.7 111.169 31.9638 -45.9646 -1470.55 PRESSAVG: 884100 635.002 107.5 -90.8762 107.5 539.774 -7.55974 -71.8554 -3.23122 -1131.87 GPRESSAVG: 884100 632.673 107.026 -82.6167 120.079 543.184 -12.8237 -64.5294 9.28238 -1130.11 ENERGY: 884100 6368.9373 12237.4396 5060.8115 254.0152 -113322.2863 1244.2050 1.9161 0.0000 35220.7443 -52934.2173 308.5823 -88154.9617 -52755.0364 310.3306 -12364.5627 -48.5838 455967.0019 14.3033 15.2486 SMD 884200 -15.1702 -9.14088 -3.0767 0 0 -134.548 PRESSURE: 884200 -11456.5 230.103 -118.769 230.103 -12519.8 -4.67939 -89.9082 7.70645 -13103.1 GPRESSURE: 884200 748.522 129.349 -78.4195 28.6551 152.604 -117.48 106.759 -110.757 -1189.71 PRESSAVG: 884200 745.629 84.343 -99.0406 84.343 512.757 33.4959 -76.5794 46.5276 -1242.57 GPRESSAVG: 884200 746.252 95.5088 -99.8609 84.1977 514.558 33.2369 -67.6891 43.7816 -1246.4 ENERGY: 884200 6400.1014 12186.0312 4997.9537 237.9434 -113106.5218 1077.9533 3.7855 0.0000 35333.1541 -52869.5993 309.5671 -88202.7533 -52685.7808 309.1832 -12359.8038 -96.1941 456437.2235 5.2719 4.8041 LDB: ============= START OF LOAD BALANCING ============== 20186.2 LDB: ============== END OF LOAD BALANCING =============== 20186.2 SMD 884300 -15.577 -9.02439 -2.97312 0 0 -170.876 PRESSURE: 884300 -11746 200.57 -108.268 200.57 -11543.5 113.458 -80.6788 123.279 -13188.4 GPRESSURE: 884300 599.187 116.864 22.9992 64.5749 408.704 81.9735 -81.7953 41.0026 -1191.36 PRESSAVG: 884300 655.354 13.3195 19.3706 13.3195 505.532 149.805 46.7271 160.664 -1135.43 GPRESSAVG: 884300 655.626 4.52253 15.429 11.6577 500.156 155.738 44.8995 162.311 -1135.15 ENERGY: 884300 6297.9883 12234.5969 5071.7531 244.3136 -113147.5748 945.3092 3.4180 0.0000 35444.1191 -52906.0765 310.5393 -88350.1956 -52726.4710 309.1345 -12159.3067 -61.1571 455233.3896 8.4840 6.8788 LDB: ============= START OF LOAD BALANCING ============== 20188.5 LDB: TIME 20188.5 LOAD: AVG 1.56649 MAX 1.6095 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.287 LDB: TIME 20188.5 LOAD: AVG 1.56649 MAX 1.6095 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.287 LDB: ============== END OF LOAD BALANCING =============== 20188.5 SMD 884400 -15.5887 -9.54371 -2.93678 0 0 -183.847 PRESSURE: 884400 -11856.5 41.9754 -85.556 41.9754 -11792.1 337.691 -62.6155 342.61 -12565.9 GPRESSURE: 884400 548.653 -236.353 -135.313 106.026 496.326 251.347 -137.536 188.099 -802.892 PRESSAVG: 884400 715.545 -9.73314 -32.7804 -9.73314 540.938 1.28408 -6.48817 7.71455 -1131.27 GPRESSAVG: 884400 719.654 -18.4254 -31.8795 3.78465 549.728 1.97716 -21.1944 2.24624 -1137.88 ENERGY: 884400 6416.7140 12122.4896 5065.1022 236.7142 -113394.2486 1200.4383 2.1477 0.0000 35464.8730 -52885.7696 310.7212 -88350.6426 -52700.6151 309.8419 -12071.4897 80.6956 454339.5097 41.7365 43.8357 SMD 884500 -15.5657 -9.43091 -3.63455 0 -0 58.2057 PRESSURE: 884500 -11860.6 525.385 -39.8817 525.385 -12033.8 -183.204 -23.7866 -179.818 -13292.6 GPRESSURE: 884500 444.84 84.2968 -34.0597 174.595 319.863 -188.218 -57.5046 -209.77 -1584.48 PRESSAVG: 884500 564.182 46.0656 -7.93932 46.0656 532.491 44.5592 12.0596 47.5297 -1172.18 GPRESSAVG: 884500 558.74 58.2723 -3.44216 37.6198 532.038 43.816 23.9134 49.2166 -1170.09 ENERGY: 884500 6358.7536 12170.2010 5031.6816 247.6057 -112944.7160 986.4260 2.3459 0.0000 35286.0842 -52861.6181 309.1547 -88147.7023 -52671.9524 309.7543 -12395.6800 -273.2592 455898.8140 -25.1681 -26.4358 SMD 884600 -15.838 -9.86655 -4.19804 0 -0 253.612 PRESSURE: 884600 -11531 181.956 161.412 181.956 -12318.1 -222.69 169.836 -217.011 -13514.3 GPRESSURE: 884600 627.399 175.58 139.049 45.4807 355.606 -232.708 165.557 -120.005 -1290.54 PRESSAVG: 884600 653.155 106.548 -52.5741 106.548 401.799 27.4306 -42.2312 35.847 -1084.26 GPRESSAVG: 884600 649.966 105.304 -54.2445 98.8355 408.008 18.3998 -32.4362 38.443 -1087.9 ENERGY: 884600 6367.4800 12270.6884 4975.5647 252.5743 -113196.3658 1163.4017 3.6265 0.0000 35312.2639 -52850.7663 309.3841 -88163.0302 -52667.5674 309.3199 -12454.4754 -102.5103 455571.5311 -9.7695 -9.9760 SMD 884700 -15.7879 -9.84186 -3.99316 0 -0 182.09 PRESSURE: 884700 -11698.3 -96.0673 147.747 -96.0673 -12012.4 60.3667 160.547 71.6906 -13613.3 GPRESSURE: 884700 969.892 55.2577 133.515 -125.569 741.739 -20.2255 36.5297 165.485 -1366.92 PRESSAVG: 884700 715.897 23.0012 58.8624 23.0012 498.359 -32.417 71.1419 -28.8732 -1201.79 GPRESSAVG: 884700 717.489 25.9385 56.7947 31.5944 493.922 -23.0248 56.4141 -26.9137 -1203.27 ENERGY: 884700 6319.9700 12152.2138 4995.0146 258.9234 -113032.4202 1104.8592 7.0748 0.0000 35239.4909 -52954.8734 308.7465 -88194.3643 -52768.7820 308.8673 -12441.3423 114.9029 455289.7324 4.1549 2.7138 SMD 884800 -15.8761 -9.51591 -3.14233 0 0 -113.829 PRESSURE: 884800 -11697.7 -42.5869 -185.025 -42.5869 -11187.1 -49.6166 -167.552 -32.2351 -13245.7 GPRESSURE: 884800 885.144 143.291 -151.924 57.7934 934.523 -2.25382 -306.203 154.523 -1138.14 PRESSAVG: 884800 631.083 9.95722 24.1448 9.95722 588.943 -14.8261 40.7569 -0.458345 -1201.22 GPRESSAVG: 884800 631.328 10.7506 27.5269 12.5155 576.244 -19.6056 38.1988 -0.967572 -1199.66 ENERGY: 884800 6234.3836 12256.1657 5021.8990 242.1564 -113177.2015 1105.2061 3.8318 0.0000 35350.0832 -52963.4757 309.7154 -88313.5589 -52771.4322 309.3075 -12043.5008 227.1766 454650.2598 6.2673 2.6365 SMD 884900 -15.4198 -9.33512 -3.02875 0 0 -153.635 PRESSURE: 884900 -11213 -185.235 -238.881 -185.235 -11383.1 169.279 -230.318 189.577 -13406 GPRESSURE: 884900 1109.03 -240.069 32.2737 -249.522 800.44 154.386 -136.888 161.39 -1330.84 PRESSAVG: 884900 675.71 -125.081 -6.18287 -125.081 537.256 38.0698 7.44015 58.7904 -1218.76 GPRESSAVG: 884900 673.222 -119.966 0.101947 -130.79 538.574 39.2107 12.6002 59.4918 -1215.34 ENERGY: 884900 6304.9670 12215.7039 5007.6374 252.6133 -113408.1466 1301.1531 2.1923 0.0000 35285.3287 -53038.5507 309.1481 -88323.8795 -52851.3321 309.5074 -12000.6961 192.8764 453829.3822 -1.9325 -1.1799 SMD 885000 -15.6913 -9.43116 -3.67763 0 -0 71.4342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 885000 -11788.3 -157.174 -117.542 -157.174 -11421.9 44.4981 -110.627 54.5791 -13509.8 GPRESSURE: 885000 368.503 -56.9961 -72.7849 -31.7028 301.569 157.02 -38.1927 -22.9647 -1442.79 PRESSAVG: 885000 691.124 -21.3483 68.6596 -21.3483 630.385 46.2745 77.3156 62.8565 -1351.21 GPRESSAVG: 885000 695.994 -23.9058 58.7579 -33.0336 633.981 50.7625 76.6166 55.4578 -1353.12 TIMING: 885000 CPU: 20195.9, 0.0229648/step Wall: 20195.9, 0.0229648/step, 32.6291 hours remaining, 176.097656 MB of memory 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 6340.2934 12272.3286 4982.1387 246.8939 -112763.6967 845.0235 1.9917 0.0000 35100.2348 -52974.7921 307.5264 -88075.0269 -52790.5321 308.3984 -12240.0034 -257.5742 456532.8983 -9.8988 -7.7134 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 -15.5312 -9.59142 -3.799 0 -0 113.252 PRESSURE: 885100 -11274.1 -275.21 28.8006 -275.21 -11805.6 -223.943 34.4993 -225.555 -13572.7 GPRESSURE: 885100 541.281 24.1167 -45.5499 -155.473 79.217 100.713 76.6149 -48.8142 -1498.57 PRESSAVG: 885100 669.801 -170.303 3.68382 -170.303 537.771 36.075 9.37304 41.5204 -1170.9 GPRESSAVG: 885100 667.849 -173.808 -0.845624 -160.104 539.031 33.9428 14.9996 51.8197 -1176.93 ENERGY: 885100 6388.1468 12151.7884 5024.1053 252.2798 -112736.2930 837.8439 2.1605 0.0000 35215.8262 -52864.1422 308.5392 -88079.9684 -52681.4847 308.8821 -12217.4687 -292.6920 456288.3712 12.2248 9.9845 SMD 885200 -15.23 -9.44347 -3.31273 0 0 -56.0247 PRESSURE: 885200 -11322.4 201.009 29.1436 201.009 -11570.2 -321.961 46.375 -330.098 -13409.9 GPRESSURE: 885200 496.409 18.5239 128.802 -25.7412 691.178 -77.4362 -77.8763 -71.0306 -1339.4 PRESSAVG: 885200 717.319 -16.5411 89.8188 -16.5411 580.609 33.9426 99.2694 26.8179 -1267.56 GPRESSAVG: 885200 710.469 -21.6472 96.846 -11.5238 589.866 30.3773 89.3782 18.3157 -1260.97 ENERGY: 885200 6355.6497 12304.5557 5044.3879 230.1437 -113141.6839 1024.5762 3.9855 0.0000 35298.9049 -52879.4802 309.2671 -88178.3851 -52690.1030 309.0528 -12100.8530 -50.6034 456312.9287 10.1227 13.1203 SMD 885300 -15.6543 -9.49146 -2.9646 0 0 -177.31 PRESSURE: 885300 -11760.1 -153.181 -222.5 -153.181 -11823.3 -169.979 -198.444 -161.908 -13303.9 GPRESSURE: 885300 456.084 -274.913 -290.801 -181.407 487.94 64.3101 -52.1053 69.7961 -1487.8 PRESSAVG: 885300 563.099 -80.7905 69.8081 -80.7905 672.247 -38.4989 90.4969 -35.8094 -1244.28 GPRESSAVG: 885300 571.498 -81.1418 79.3908 -92.6256 671.107 -33.3819 88.8007 -33.7417 -1236.19 ENERGY: 885300 6400.9119 12226.1516 5019.5632 251.3947 -113303.7884 1162.8346 5.8413 0.0000 35243.9842 -52993.1068 308.7859 -88237.0911 -52812.7870 309.5816 -12295.7958 -181.2590 455938.1942 -2.9786 2.1379 SMD 885400 -15.661 -9.36894 -3.32052 0 0 -54.0131 PRESSURE: 885400 -11702 97.6801 168.389 97.6801 -11552.7 -357.16 184.164 -343.741 -12868.1 GPRESSURE: 885400 780.234 36.253 167.591 267.599 660.875 -256.072 165.615 -193.994 -894.805 PRESSAVG: 885400 645.517 17.8352 30.2203 17.8352 521.102 75.6885 51.5154 84.1246 -1188.91 GPRESSAVG: 885400 649.282 18.2897 29.1653 22.8626 516.059 71.6878 58.1086 81.7123 -1197.62 ENERGY: 885400 6324.2835 12301.3035 4993.2062 232.8767 -113518.0524 1269.9112 5.4900 0.0000 35391.6634 -52999.3179 310.0797 -88390.9813 -52810.6453 310.0238 -12040.9341 182.1014 456219.7911 -7.4290 -10.7598 SMD 885500 -15.3251 -9.66951 -3.42482 0 0 -18.1275 PRESSURE: 885500 -11924.1 -82.2371 19.6287 -82.2371 -12032.2 -19.5994 38.7618 7.68205 -13667.9 GPRESSURE: 885500 445.293 -97.0253 177.293 -76.6933 555.473 -148.881 -129.176 178.864 -1206.3 PRESSAVG: 885500 672.297 -41.8595 -16.2197 -41.8595 589.61 -85.6094 0.160532 -62.6245 -1204.04 GPRESSAVG: 885500 660.822 -45.2177 -29.8244 -36.3104 584.991 -85.0058 0.0647854 -52.6743 -1202.63 ENERGY: 885500 6299.4403 12233.8042 4989.9041 254.4478 -113138.1806 1182.2037 6.3704 0.0000 35185.1906 -52986.8197 308.2708 -88172.0103 -52803.0365 309.1866 -12541.3863 -68.5110 457139.2724 19.2888 14.3931 SMD 885600 -15.6393 -9.73364 -3.18512 0 0 -101.745 PRESSURE: 885600 -11217.8 44.5263 -27.1766 44.5263 -11350.5 70.1353 -13.1098 90.6944 -13020.2 GPRESSURE: 885600 937.418 19.1507 -24.8258 -54.6386 986.198 -29.6664 49.5063 -33.2893 -1013.39 PRESSAVG: 885600 618.007 27.3595 33.59 27.3595 569.892 -65.9181 48.4481 -43.3081 -1138.53 GPRESSAVG: 885600 610.568 21.8372 34.4297 24.3569 566.155 -77.9698 44.0246 -38.562 -1139.31 ENERGY: 885600 6268.2822 12258.6393 5056.9209 257.8431 -113417.0973 1560.5586 4.3478 0.0000 35096.5847 -52913.9206 307.4944 -88010.5053 -52731.8222 308.0401 -11862.8174 303.4086 456933.9359 16.4555 12.4694 SMD 885700 -15.5302 -9.72175 -2.82112 0 0 -228.545 PRESSURE: 885700 -10728 239.273 -49.1553 239.273 -11551.9 -202.966 -32.072 -194.121 -13522.7 GPRESSURE: 885700 970.533 65.7232 -73.2731 130.818 515.235 -269.943 22.1225 -244.935 -1526.28 PRESSAVG: 885700 776.427 34.716 33.5687 34.716 534.74 -82.9347 49.8788 -66.4106 -1295.15 GPRESSAVG: 885700 777.88 40.2817 34.5624 34.8508 536.779 -70.3663 50.9874 -77.2487 -1289.93 ENERGY: 885700 6330.6386 12272.0979 5034.7703 250.7069 -113273.4047 1286.2593 1.3587 0.0000 35215.9580 -52881.6150 308.5403 -88097.5730 -52698.7796 309.4248 -11934.2094 -13.5038 455962.3711 5.3402 8.2431 SMD 885800 -15.4847 -9.86337 -3.61279 0 -0 46.1307 PRESSURE: 885800 -11434.5 -166.898 21.6251 -166.898 -11508.4 12.2163 31.2323 22.973 -13545.9 GPRESSURE: 885800 763.581 -33.2281 184.709 -194.347 555.832 40.4309 211.713 -26.4723 -1268.57 PRESSAVG: 885800 770.148 17.4825 23.9266 17.4825 642.458 -115.039 39.5085 -105.284 -1383.62 GPRESSAVG: 885800 783.799 27.6157 22.9362 17.5487 651.696 -110.109 45.3045 -108.02 -1389.03 ENERGY: 885800 6263.6170 12264.7947 5033.0908 221.4946 -113523.0798 1548.8796 1.0785 0.0000 35367.9205 -52822.2041 309.8717 -88190.1246 -52632.2538 310.0107 -12162.9445 16.9494 456249.5354 9.6632 15.4896 SMD 885900 -15.5784 -9.99185 -3.92268 0 -0 153.439 PRESSURE: 885900 -11287.7 14.546 227.021 14.546 -11328 -114.57 241.051 -105.56 -13218.4 GPRESSURE: 885900 613.99 79.4425 312.242 -22.62 915.155 -303.733 298.337 -105.534 -993.521 PRESSAVG: 885900 790.459 -29.3671 85.6516 -29.3671 670.682 -11.4799 100.71 0.0611894 -1410.62 GPRESSAVG: 885900 789.942 -34.5572 93.6072 -35.6545 665.693 -11.1424 92.931 2.12614 -1409.75 ENERGY: 885900 6329.9029 12255.0405 5009.2449 237.7123 -113300.2264 1297.9258 1.5082 0.0000 35429.0192 -52739.8727 310.4070 -88168.8919 -52551.6139 309.9278 -11944.6899 178.5414 456094.9368 16.8417 15.2965 SMD 886000 -15.5543 -9.64534 -3.6286 0 -0 50.9272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 886000 -11121.6 78.4654 38.3649 78.4654 -11505 276.199 58.9926 282.612 -14142.4 GPRESSURE: 886000 696.901 -13.4513 201.14 -17.2956 521.281 148.151 82.5124 208.967 -2025.54 PRESSAVG: 886000 817.068 -16.8985 61.5143 -16.8985 621.146 -87.4584 77.7961 -80.7571 -1452.58 GPRESSAVG: 886000 817.434 -6.67459 47.06 -14.0067 622.211 -97.886 76.329 -72.7395 -1454.61 TIMING: 886000 CPU: 20218.7, 0.0228036/step Wall: 20218.7, 0.0228036/step, 32.3937 hours remaining, 176.097656 MB of memory 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 6294.2131 12416.3048 4983.2113 250.0918 -113086.0412 1171.9376 2.6362 0.0000 35241.5988 -52726.0477 308.7650 -87967.6465 -52543.3755 309.5933 -12256.3329 -269.1195 456931.6107 -4.7897 -4.9868 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 -15.5439 -9.40407 -3.30701 0 0 -61.1365 PRESSURE: 886100 -11106.7 88.5198 229.38 88.5198 -11104.8 8.43061 254.363 12.9441 -13568.3 GPRESSURE: 886100 1025.51 -161.873 151.485 -175.545 1013.43 -118.506 519.43 39.0453 -1413.73 PRESSAVG: 886100 849.934 75.4142 71.2732 75.4142 613.936 -60.0477 92.0562 -54.0089 -1455.08 GPRESSAVG: 886100 849.968 66.2324 87.384 76.3208 618.387 -52.8572 89.3528 -55.1066 -1450.08 ENERGY: 886100 6454.4836 12214.0015 4991.3327 248.3032 -113518.6965 1449.3159 3.3188 0.0000 35562.6266 -52595.3142 311.5776 -88157.9408 -52407.6127 310.3398 -11926.6179 208.4006 455378.6808 2.9285 6.0919 SMD 886200 -15.3817 -9.3446 -2.9256 0 0 -193.986 PRESSURE: 886200 -11066.7 142.704 132.859 142.704 -11848.4 105.209 157.552 117.503 -13911.8 GPRESSURE: 886200 962.308 38.0618 32.1561 -166.909 403.751 281.781 247.327 160.023 -1523.87 PRESSAVG: 886200 844.363 -33.4378 41.0608 -33.4379 622.299 13.1924 65.4114 21.6527 -1511.14 GPRESSAVG: 886200 848.162 -37.4811 35.6113 -28.5693 618.501 18.7619 69.0553 14.1494 -1510.45 ENERGY: 886200 6465.7804 12154.7440 5021.5452 250.9043 -113182.6549 1289.3175 3.3922 0.0000 35372.0382 -52624.9331 309.9078 -87996.9714 -52446.6622 310.7759 -12275.6188 -52.6034 456015.9325 -14.8244 -14.5950 SMD 886300 -15.5169 -9.67036 -3.09941 0 0 -133.951 PRESSURE: 886300 -11619 -321.437 236.129 -321.437 -11878.2 -20.9858 264.818 -6.6787 -13445.2 GPRESSURE: 886300 891.377 -313.194 78.1557 -182.903 649.535 9.89495 99.7349 -93.5835 -1206.48 PRESSAVG: 886300 776.041 27.4224 140.795 27.4224 567.909 -14.6803 167.514 -0.681494 -1323.7 GPRESSAVG: 886300 776.524 29.8208 134.736 19.8053 560.837 -26.4154 173.942 1.62879 -1330.27 ENERGY: 886300 6374.9886 12355.4355 4991.6804 250.3807 -113416.5951 1339.4123 4.3462 0.0000 35488.5748 -52611.7765 310.9288 -88100.3513 -52424.9036 310.0744 -12314.1116 111.4770 455402.4837 6.7512 2.3642 SMD 886400 -15.3272 -9.51257 -3.5954 0 -0 38.004 PRESSURE: 886400 -11639.6 156.133 213.285 156.133 -12022.2 482.467 236.173 494.859 -13408.7 GPRESSURE: 886400 514.069 268.48 18.7334 173.029 249.213 218.996 179.142 304.023 -1497.15 PRESSAVG: 886400 818.122 -31.0483 67.2433 -31.0483 597.319 39.4212 93.8995 55.7216 -1310.14 GPRESSAVG: 886400 806.868 -32.0991 80.542 -24.2675 602.098 43.0009 82.6729 52.3965 -1308.33 ENERGY: 886400 6417.2034 12360.8721 5054.3899 261.7212 -113024.5015 1077.6240 2.7147 0.0000 35294.6709 -52555.3055 309.2300 -87849.9764 -52371.8125 310.7553 -12356.8403 -244.6240 456284.4169 35.1009 33.5466 SMD 886500 -14.8488 -9.87768 -3.6208 0 -0 46.4803 PRESSURE: 886500 -11337.9 -70.2704 110.704 -70.2704 -11185.9 -315.903 132.165 -297.991 -13109 GPRESSURE: 886500 430.604 -110.376 -27.8876 3.96289 814.273 -66.8639 233.547 -101.412 -1074.89 PRESSAVG: 886500 688.059 -21.5885 73.4169 -21.5885 493.273 -57.6965 94.1695 -43.7522 -1295.95 GPRESSAVG: 886500 691.258 -19.1435 61.9186 -19.3854 489.917 -54.3465 109.041 -40.9618 -1298.5 ENERGY: 886500 6418.2380 12261.1047 5053.8300 258.0937 -113430.9642 1450.8319 3.3136 0.0000 35409.9520 -52575.6003 310.2400 -87985.5523 -52387.2752 310.3050 -11877.6113 56.6637 456510.5614 -38.2074 -39.1082 SMD 886600 -14.6208 -9.85989 -3.61049 0 -0 42.5537 PRESSURE: 886600 -11760.7 -139.615 110.494 -139.615 -11261.5 96.0536 130.403 113.045 -13589.2 GPRESSURE: 886600 359.689 -80.5963 2.35653 27.0684 406.531 276.316 143.438 233.206 -1754.65 PRESSAVG: 886600 774.517 16.3039 65.1241 16.3039 561.449 89.0625 87.2483 106.664 -1258.57 GPRESSAVG: 886600 774.631 13.4529 75.8721 9.24272 559.164 88.0615 65.4047 101.601 -1251.1 ENERGY: 886600 6447.1353 12199.7459 4987.8311 238.8421 -112748.3726 924.6811 2.7774 0.0000 35348.0258 -52599.3339 309.6974 -87947.3597 -52406.1784 310.6070 -12203.8072 -329.4761 457153.9446 25.7972 27.5644 SMD 886700 -15.0544 -10.0605 -3.90732 0 -0 145.323 PRESSURE: 886700 -11843.1 117.254 430.165 117.254 -11963 223.525 445.823 230.585 -13546.8 GPRESSURE: 886700 331.893 140.241 275.176 -15.6927 21.655 214.369 303.592 235.335 -1550.8 PRESSAVG: 886700 705.377 39.1316 68.586 39.1316 518.474 13.1603 86.2194 25.5635 -1228.16 GPRESSAVG: 886700 714.571 42.3104 63.5862 41.3351 523.582 14.7851 94.5781 31.5142 -1233.51 ENERGY: 886700 6516.7871 12291.3555 4991.0939 254.8280 -113156.9845 1165.9838 1.9995 0.0000 35442.5459 -52492.3907 310.5255 -87934.9366 -52308.7033 310.3641 -12450.9779 -399.0831 456670.1079 -1.4375 1.5463 SMD 886800 -15.4953 -9.6168 -3.49174 0 -0 0.603554 PRESSURE: 886800 -11693.7 228.27 25.0433 228.27 -11124.5 260.705 40.4488 274.225 -13004.5 GPRESSURE: 886800 667.064 196.657 142.746 309.847 958.369 363.059 6.09715 225.524 -755.177 PRESSAVG: 886800 723.079 69.0907 80.0261 69.0907 483.151 131.694 95.3995 144.47 -1147.52 GPRESSAVG: 886800 711.322 58.7454 81.2088 72.7587 483.031 113.281 102.075 146.976 -1139.47 ENERGY: 886800 6427.9081 12408.3836 5009.3498 285.8662 -113191.3685 1137.6827 2.0358 0.0000 35388.9992 -52531.1432 310.0564 -87920.1423 -52346.4297 309.9518 -11940.8939 290.0853 455259.1502 19.5694 18.2938 SMD 886900 -15.332 -9.35319 -2.78856 0 0 -244.026 PRESSURE: 886900 -11742.7 44.1369 -345.173 44.1369 -11665.4 173.301 -332.267 185.68 -13038 GPRESSURE: 886900 629.975 -47.9501 -155.069 -121.979 401.193 180.539 -93.6596 175.699 -1203.59 PRESSAVG: 886900 623.713 15.6598 38.5724 15.6598 549.783 78.3761 55.351 90.6524 -1169.9 GPRESSAVG: 886900 624.767 15.922 33.0716 15.9515 548.06 86.0719 56.3608 84.764 -1171.03 ENERGY: 886900 6444.5943 12364.6701 4985.7824 268.1229 -112957.6961 1000.8133 1.3352 0.0000 35245.8417 -52646.5363 308.8021 -87892.3779 -52463.5750 310.0220 -12148.7063 -57.4730 456439.4243 1.1978 0.5996 SMD 887000 -15.5429 -9.32076 -3.8987 0 -0 141.287 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 887000 -12095.7 189.629 210.351 189.629 -11181.2 188.712 216.27 202.327 -13221.6 GPRESSURE: 887000 682.398 21.9453 129.822 94.0676 615.503 147.17 300.169 239.248 -1026.58 PRESSAVG: 887000 654.296 16.8525 86.6763 16.8525 509.409 116.439 98.063 128.522 -1202.59 GPRESSAVG: 887000 656.423 26.0183 89.2427 17.2361 511.424 112.516 97.5849 132.738 -1211.69 TIMING: 887000 CPU: 20241.5, 0.0227317/step Wall: 20241.5, 0.0227317/step, 32.2853 hours remaining, 176.097656 MB of memory 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 6445.0577 12250.5576 5046.0237 260.9141 -113103.8345 1144.0729 1.4321 0.0000 35209.3274 -52746.4491 308.4822 -87955.7765 -52564.5508 309.4422 -12166.1493 90.4412 455953.2807 -12.9614 -14.6127 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 -15.5239 -9.78296 -4.27623 0 -0 272.09 PRESSURE: 887100 -11257.1 -380.989 18.0046 -380.989 -11751.9 -72.208 16.0779 -60.2363 -14260.9 GPRESSURE: 887100 895.723 -193.386 64.4569 -431.241 314.585 -129.306 -64.5394 138.647 -1706.99 PRESSAVG: 887100 766.557 -3.4374 170.05 -3.4374 661.887 116.441 170.293 130.575 -1181.48 GPRESSAVG: 887100 760.693 -3.66783 159.905 -12.9921 666.559 125.369 176.541 129.236 -1174.53 ENERGY: 887100 6392.6410 12347.3286 5003.6449 254.4895 -113113.5102 1058.0044 1.5272 0.0000 35405.3479 -52650.5267 310.1996 -88055.8747 -52460.8903 309.8786 -12423.2882 -165.5593 456500.4768 82.3206 84.2419 SMD 887200 -15.2777 -9.25038 -3.73643 0 -0 84.2176 PRESSURE: 887200 -11491.9 -165.516 250.253 -165.516 -11570.8 -24.5454 248.743 -19.9637 -13115.3 GPRESSURE: 887200 502.187 -106.286 389.731 -138.884 646.056 -53.3791 356.745 63.9217 -1160.16 PRESSAVG: 887200 583.935 -69.3442 69.269 -69.3442 629.588 63.5674 67.037 75.7116 -1251.43 GPRESSAVG: 887200 582.297 -54.839 76.446 -65.0995 621.841 61.9144 59.796 89.2923 -1253.45 ENERGY: 887200 6487.0448 12189.5637 5002.3959 263.6839 -113037.1284 965.8828 0.8365 0.0000 35522.6048 -52605.1160 311.2270 -88127.7208 -52420.5493 310.5161 -12059.3392 -3.9725 456059.2634 -12.6359 -16.4368 SMD 887300 -15.5204 -8.99075 -2.83918 0 0 -227.829 PRESSURE: 887300 -11267.9 -326.59 -125.192 -326.59 -12224.3 448.558 -123.188 451.668 -13255.3 GPRESSURE: 887300 669.059 106.822 19.991 69.6189 59.5006 34.1217 -124.882 268.428 -1277.39 PRESSAVG: 887300 519.65 -4.96897 -35.5985 -4.96897 599.357 127.584 -32.0125 131.847 -1141.44 GPRESSAVG: 887300 526.316 -17.2426 -37.6129 4.68966 599.443 132.425 -34.8696 112.694 -1142.82 ENERGY: 887300 6390.0658 12327.7901 5066.3612 253.4629 -113015.2928 887.4698 0.9372 0.0000 35300.2937 -52788.9119 309.2792 -88089.2056 -52598.1199 310.3618 -12249.1782 -182.9429 455952.1575 -7.4769 -5.6872 SMD 887400 -15.4186 -8.96353 -2.72421 0 0 -268.117 PRESSURE: 887400 -11150.1 -40.4209 -327.252 -40.4209 -11832.1 189.227 -312.34 199.568 -13264.9 GPRESSURE: 887400 860.498 -23.5368 -199.709 130.045 516.348 80.2996 -174.01 290.975 -1290.77 PRESSAVG: 887400 741.901 -103.212 9.16205 -103.212 525.246 -32.5407 16.7016 -26.0562 -1259.57 GPRESSAVG: 887400 743.15 -103.865 7.3731 -112.499 531.966 -37.2983 20.2478 -22.5285 -1252.8 ENERGY: 887400 6431.4511 12399.5770 5038.2556 238.1666 -113403.5675 1364.0035 1.3711 0.0000 35167.1902 -52763.5524 308.1130 -87930.7426 -52572.7110 309.8338 -12082.3693 28.6912 455585.4225 2.5274 7.4391 SMD 887500 -15.42 -9.41357 -3.20533 0 0 -101.325 PRESSURE: 887500 -12017.4 -198.981 57.3128 -198.981 -11826.5 23.2258 73.8654 33.9732 -12745.3 GPRESSURE: 887500 360.029 -65.9291 67.6332 -72.2767 564.488 -92.9783 58.749 29.7698 -916.689 PRESSAVG: 887500 666.721 26.4536 39.5454 26.4536 650.037 -37.6732 54.5224 -26.0074 -1221.63 GPRESSAVG: 887500 671.228 33.4349 47.1548 15.9134 644.474 -29.4421 54.7131 -25.5464 -1222.35 ENERGY: 887500 6328.0729 12181.4646 4986.8445 250.2412 -113153.8247 1065.6580 2.1173 0.0000 35536.5078 -52802.9185 311.3488 -88339.4262 -52608.6850 310.1507 -12196.4324 2.6092 456205.5946 31.7076 31.1177 SMD 887600 -15.3734 -9.67225 -3.83827 0 -0 118.208 PRESSURE: 887600 -11530.4 -252.556 205.26 -252.556 -12009.8 350.162 220.168 354.83 -13006.2 GPRESSURE: 887600 794.826 -182.047 26.1137 -139.108 483.508 232.98 55.7082 340.12 -831.364 PRESSAVG: 887600 785.629 -73.4771 -20.289 -73.4771 489.014 77.0008 -3.05964 85.0941 -1197.07 GPRESSAVG: 887600 779.685 -65.3084 -16.0953 -73.6228 488.947 74.5594 -8.80996 81.6956 -1203.49 ENERGY: 887600 6405.4710 12298.9680 5028.8697 228.5464 -113572.6509 1470.6821 2.3361 0.0000 35329.0593 -52808.7183 309.5312 -88137.7776 -52625.2823 310.7446 -12182.1294 148.9901 455698.3131 25.8591 21.7144 SMD 887700 -15.3059 -9.55275 -3.63435 0 -0 47.0214 PRESSURE: 887700 -11162.5 -64.354 362.921 -64.354 -11529.2 12.7565 372.841 11.6592 -13005.8 GPRESSURE: 887700 941.829 -63.2938 293.916 -25.6804 805.58 104.451 282.168 53.9434 -883.712 PRESSAVG: 887700 730.13 10.601 62.1163 10.601 439.789 17.8679 76.1332 21.6254 -1253.89 GPRESSAVG: 887700 725.426 -9.13227 57.9515 26.4496 441.522 19.4246 78.468 27.1494 -1249.85 ENERGY: 887700 6439.0902 12341.3591 4992.9438 260.0084 -113324.4130 1276.5995 1.7931 0.0000 35284.0028 -52728.6161 309.1365 -88012.6189 -52545.7372 310.0149 -11899.1656 287.8987 456180.9702 -27.9893 -27.6358 SMD 887800 -15.7755 -9.46429 -3.31641 0 0 -63.7784 PRESSURE: 887800 -10730.5 58.6079 -212.999 58.6079 -11610.4 155.318 -211.592 156.939 -12890.2 GPRESSURE: 887800 1248.65 1.67633 -179.161 58.8467 566.96 131.873 -48.0007 200.383 -963.683 PRESSAVG: 887800 761.023 5.31585 0.518439 5.31585 432.51 -0.878055 6.98071 0.942155 -1117.36 GPRESSAVG: 887800 757.515 1.36577 5.89642 0.952108 429.415 4.47714 3.95539 -4.10471 -1118.93 ENERGY: 887800 6436.0982 12209.9408 4963.8562 245.7472 -113363.7051 1210.2979 1.8613 0.0000 35495.2754 -52800.6280 310.9875 -88295.9034 -52612.0209 309.7908 -11743.6970 283.9761 455971.7793 25.3895 22.6659 SMD 887900 -15.4872 -9.37465 -3.55706 0 -0 19.4747 PRESSURE: 887900 -11346.7 362.765 57.2206 362.765 -11801.9 129.575 62.1889 135.75 -13294.4 GPRESSURE: 887900 879.14 213.326 -18.937 198.643 206.676 95.6219 42.1451 271.218 -1184.04 PRESSAVG: 887900 759.755 28.8681 -11.9879 28.8681 464.832 -24.0313 -9.39328 -20.1469 -1199.5 GPRESSAVG: 887900 763.767 36.6733 -19.3743 28.8006 471.593 -36.305 1.85872 -12.7113 -1200 ENERGY: 887900 6324.6791 12264.9035 5008.1366 249.3024 -113347.4282 1180.1487 1.8486 0.0000 35431.9338 -52886.4756 310.4326 -88318.4094 -52693.7419 310.5622 -12147.6575 -32.7415 455610.8225 8.3628 11.7852 SMD 888000 -15.6373 -9.29836 -3.60443 0 -0 35.5843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 888000 -10679.4 316.153 16.0063 316.153 -10967 298.215 24.4361 303.093 -13355.4 GPRESSURE: 888000 1190.86 218.904 86.8945 58.252 1083.51 200.135 18.418 290.301 -1023.35 PRESSAVG: 888000 787.703 49.1349 36.0035 49.1349 531.245 22.9378 42.9959 30.2951 -1277.53 GPRESSAVG: 888000 795.96 43.1978 34.288 42.7168 527.414 26.6254 34.0634 27.1375 -1273.01 TIMING: 888000 CPU: 20264.2, 0.0227108/step Wall: 20264.2, 0.0227108/step, 32.2493 hours remaining, 176.097656 MB of memory 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 6390.3843 12197.6346 5043.9933 227.6224 -113427.3654 1436.9756 2.4402 0.0000 35262.7006 -52865.6144 308.9499 -88128.3150 -52679.9032 309.9385 -11667.2700 417.0083 455921.1791 13.8045 16.7880 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 -15.7368 -9.58703 -3.14259 0 0 -125.205 PRESSURE: 888100 -11849 -255.639 -176.956 -255.639 -12146.5 127.003 -162.438 129.559 -14225.4 GPRESSURE: 888100 290.07 -50.8386 -98.4043 -129.225 140.082 207.903 63.7974 90.7296 -2054.22 PRESSAVG: 888100 761.73 98.4661 -52.6054 98.4661 517.874 73.8072 -40.8697 77.5447 -1223.26 GPRESSAVG: 888100 761.951 93.4511 -54.3473 105.94 522.836 65.2055 -38.607 75.1937 -1226.01 ENERGY: 888100 6410.5278 12254.5521 5052.0108 238.5279 -113157.8528 1070.5751 2.2937 0.0000 35270.9638 -52858.4015 309.0222 -88129.3653 -52674.8365 309.3262 -12740.3089 -541.3553 457804.3838 18.7809 19.5925 SMD 888200 -15.4295 -9.56066 -3.07408 0 0 -149.351 PRESSURE: 888200 -11454.5 265.473 -224.26 265.473 -11808.8 -178.697 -212.633 -170.759 -13805 GPRESSURE: 888200 918.824 298.147 -268.631 372.789 429.49 -112.977 -116.803 -4.12239 -1653.74 PRESSAVG: 888200 793.121 -9.21598 -54.422 -9.21598 572.479 12.9213 -40.1333 20.7868 -1383.85 GPRESSAVG: 888200 795.977 -0.0531035 -61.9188 -7.78657 570.368 10.8493 -32.6502 31.0876 -1388.85 ENERGY: 888200 6446.8691 12286.2320 5025.8419 248.0896 -113386.2673 1286.4975 3.8199 0.0000 35150.8061 -52938.1112 307.9695 -88088.9174 -52755.5849 309.3798 -12356.1221 -101.8072 456261.9873 -6.0849 -7.5022 LDB: ============= START OF LOAD BALANCING ============== 20277.4 LDB: ============== END OF LOAD BALANCING =============== 20277.4 SMD 888300 -15.632 -9.33811 -3.7024 0 -0 68.5766 PRESSURE: 888300 -11059 -11.1292 -301.694 -11.1292 -12050.7 -281.715 -283.414 -271.494 -13308.3 GPRESSURE: 888300 828.943 -82.9696 -238.391 98.6432 301.04 -135.739 -70.8823 -180.782 -1240.64 PRESSAVG: 888300 918.144 21.6625 -47.6381 21.6625 462.801 -4.85478 -32.6131 3.32967 -1349.5 GPRESSAVG: 888300 910.025 15.3668 -32.9624 21.4424 463.764 -0.302425 -48.0629 -1.50277 -1353.89 ENERGY: 888300 6470.1962 12290.9160 5028.1868 257.0921 -113273.8990 1183.6057 3.9741 0.0000 35098.1968 -52941.7313 307.5086 -88039.9281 -52755.1194 308.8843 -12139.3345 -36.8847 455757.4797 10.4824 6.6326 LDB: ============= START OF LOAD BALANCING ============== 20279.6 LDB: TIME 20279.7 LOAD: AVG 1.58069 MAX 1.62731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.30267 LDB: TIME 20279.7 LOAD: AVG 1.58069 MAX 1.62731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.30267 LDB: ============== END OF LOAD BALANCING =============== 20279.7 SMD 888400 -15.5673 -9.30861 -3.70486 0 -0 69.0814 PRESSURE: 888400 -11424.4 223.16 -266.032 223.16 -12098.5 137.461 -246.271 140.212 -13529.9 GPRESSURE: 888400 728.558 190.024 -190.217 148.887 258.724 87.8339 -66.9178 53.3665 -1648.28 PRESSAVG: 888400 774.966 71.4336 -45.6355 71.4336 580.854 -34.0029 -27.2931 -28.3926 -1310.89 GPRESSAVG: 888400 777.667 79.3212 -47.9768 62.3845 574.093 -35.3012 -20.6435 -25.481 -1308.32 ENERGY: 888400 6352.7462 12337.8970 5010.5175 243.5782 -113091.8662 1058.6289 3.6200 0.0000 35156.0507 -52928.8278 308.0155 -88084.8785 -52733.8047 308.6074 -12350.9222 -220.3331 456866.3541 14.9761 14.4788 SMD 888500 -14.92 -9.82212 -3.41507 0 0 -31.9351 PRESSURE: 888500 -10172.8 232.442 -280.048 232.442 -11202 12.365 -265.358 18.1562 -12476.9 GPRESSURE: 888500 1702.04 97.9366 -205.208 264.732 1010.61 -10.1068 -360.02 -103.496 -541.423 PRESSAVG: 888500 807.597 -2.56176 -126.49 -2.56176 492.193 0.964534 -110.635 5.74079 -1383.76 GPRESSAVG: 888500 800.172 -1.91349 -128.62 5.19666 502.696 14.7714 -103.935 7.4409 -1376.06 ENERGY: 888500 6319.1739 12233.1321 5005.3483 259.6196 -113452.9717 1391.4842 1.5639 0.0000 35293.0152 -52949.6345 309.2154 -88242.6496 -52755.5142 309.0383 -11283.8855 723.7414 456099.9496 -27.9890 -24.3958 SMD 888600 -14.5012 -9.94702 -3.49819 0 0 -3.40823 PRESSURE: 888600 -11234.4 -179.314 -177.655 -179.314 -11574.8 163.712 -153.661 178.094 -14023.1 GPRESSURE: 888600 440.999 -190.901 -196.341 -161.6 272.634 97.9735 -92.4948 76.7606 -2036.67 PRESSAVG: 888600 863.928 -45.6004 -89.4233 -45.6004 470.005 -2.66806 -71.3316 7.34114 -1279.84 GPRESSAVG: 888600 867.536 -42.2383 -85.3289 -48.7012 460.295 -4.244 -80.657 -1.38291 -1279.82 ENERGY: 888600 6303.1880 12220.1742 5051.1124 238.2907 -113165.0798 1032.9571 3.2528 0.0000 35442.5900 -52873.5146 310.5259 -88316.1046 -52679.7005 309.7521 -12277.4371 -441.0130 457209.8080 18.0323 16.0044 SMD 888700 -14.6573 -9.3151 -3.5251 0 -0 5.59237 PRESSURE: 888700 -10987 -130.891 22.1668 -130.891 -11379.4 87.2176 46.2511 105.097 -13142.7 GPRESSURE: 888700 1173.09 -117.702 142.489 34.1867 759.572 44.6481 37.2785 -21.6937 -867.905 PRESSAVG: 888700 802.67 -49.6166 0.858238 -49.6166 471.935 -46.2353 26.7728 -30.8471 -1319.36 GPRESSAVG: 888700 810.653 -62.4769 1.46633 -46.1711 478.432 -44.8087 27.071 -29.6291 -1313.52 ENERGY: 888700 6335.2720 12348.1034 4992.1529 260.3464 -113305.1689 1307.9174 3.4800 0.0000 35168.2407 -52889.6562 308.1223 -88057.8969 -52699.2846 309.4315 -11836.4000 354.9204 454171.6124 -14.9171 -8.1440 SMD 888800 -14.9225 -9.13574 -3.59432 0 -0 29.2927 PRESSURE: 888800 -11340.9 -223.854 -52.4543 -223.854 -11949 -0.520505 -31.2433 9.53534 -13582.9 GPRESSURE: 888800 940.736 -35.5834 -100.893 -196.815 590.822 -86.5973 217.541 11.994 -1365.1 PRESSAVG: 888800 816.246 13.9926 -43.0302 13.9926 504.9 37.6127 -21.9206 50.5636 -1290.93 GPRESSAVG: 888800 815.101 28.1443 -38.4037 19.4187 511.928 32.4719 -27.5199 50.25 -1291.62 ENERGY: 888800 6395.9719 12266.5544 4995.4724 245.5580 -113270.6021 1067.5505 2.6521 0.0000 35328.7152 -52968.1275 309.5282 -88296.8427 -52784.1488 309.4952 -12290.9361 55.4863 454870.9980 10.0727 11.8028 SMD 888900 -15.4693 -9.44237 -3.40648 0 0 -36.3092 PRESSURE: 888900 -11442.4 -199.111 -237.807 -199.111 -12162.3 198.709 -211.597 217.938 -13666.4 GPRESSURE: 888900 803.135 -32.0982 -68.5853 -71.7988 300.38 151.235 -8.71249 233.474 -1662.13 PRESSAVG: 888900 800.722 -49.0602 24.5349 -49.0602 525.802 132.277 48.9618 147.009 -1288.93 GPRESSAVG: 888900 799.779 -49.1486 19.1744 -50.1242 515.471 121.942 52.8108 153.164 -1295.04 ENERGY: 888900 6361.6800 12322.2345 5028.7501 261.7164 -113258.0250 1146.6720 3.7194 0.0000 35154.6553 -52978.5974 308.0032 -88133.2527 -52793.3005 309.4592 -12423.6944 -186.2041 454744.7295 12.5324 6.7361 SMD 889000 -15.3311 -9.78724 -3.60671 0 -0 32.9004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 889000 -11265.1 -179.787 52.6423 -179.787 -11570.3 396.072 77.3658 410.566 -13594.4 GPRESSURE: 889000 620.3 -250.089 65.294 -74.1653 606.312 292.281 202.741 181.046 -1378.02 PRESSAVG: 889000 837.978 -90.3216 -26.9804 -90.3216 618.893 90.7929 -3.22532 110.863 -1282.71 GPRESSAVG: 889000 835.945 -88.8499 -29.6952 -102.204 619.083 99.4226 -4.09587 98.5691 -1280.63 TIMING: 889000 CPU: 20287, 0.0227933/step Wall: 20287, 0.0227933/step, 32.3602 hours remaining, 176.097656 MB of memory 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 6418.1559 12240.4127 5003.2941 263.4339 -113275.7778 1261.5049 3.7115 0.0000 35181.6915 -52903.5732 308.2401 -88085.2647 -52715.3632 308.8516 -12143.2477 -50.4686 455002.5921 58.0534 58.1336 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 -15.0218 -9.18035 -3.85028 0 -0 117.171 PRESSURE: 889100 -10964 -168.929 -135.547 -168.929 -11500.1 -4.94933 -116.083 9.81272 -13413.5 GPRESSURE: 889100 989.926 55.9967 -115.401 -47.7398 497.514 15.2899 -48.4178 201.914 -1207.83 PRESSAVG: 889100 640.238 -10.6816 -93.679 -10.6816 549.245 80.078 -71.9675 93.5637 -1239.93 GPRESSAVG: 889100 648.218 -22.6961 -102.821 -6.75361 547.639 80.3073 -60.7136 102.876 -1242.18 ENERGY: 889100 6380.0786 12379.6549 5057.3980 226.6294 -113326.3247 1311.3792 2.8478 0.0000 35034.9541 -52933.3826 306.9545 -87968.3368 -52751.2759 309.2153 -11959.1813 93.2031 455946.6577 -16.8148 -15.4418 SMD 889200 -15.0311 -8.99284 -3.76575 0 -0 87.4576 PRESSURE: 889200 -11751.2 -261.496 177.211 -261.496 -12354.7 -181.657 188.349 -164.22 -13746.2 GPRESSURE: 889200 465.389 -176.211 189.852 -135.286 220.673 -155.811 219.614 -103.051 -1325.15 PRESSAVG: 889200 757.613 -129.592 -34.5516 -129.592 606.081 111.293 -18.3737 124.757 -1269.03 GPRESSAVG: 889200 758.664 -118.853 -33.9851 -132.296 606.614 116.205 -18.0539 123.022 -1267.95 ENERGY: 889200 6384.3925 12101.7461 5054.1686 263.0319 -113169.1987 1054.0661 1.4155 0.0000 35319.3263 -52991.0515 309.4460 -88310.3779 -52797.8440 308.4994 -12617.3580 -213.0304 455443.3354 31.5555 32.4428 SMD 889300 -15.1713 -9.40955 -3.33566 0 0 -62.3035 PRESSURE: 889300 -11928.3 -121.619 -96.1425 -121.619 -12075.6 -14.1937 -81.1872 -5.40224 -13141.2 GPRESSURE: 889300 379.849 -304.624 213.499 -370.408 317.1 -60.3702 264.603 -54.9039 -699.806 PRESSAVG: 889300 628.237 -65.0862 95.6287 -65.0862 568.137 -17.531 107.42 -5.69189 -1161.18 GPRESSAVG: 889300 634.8 -67.1664 97.3316 -58.7164 566.821 -21.8225 106.487 -17.0167 -1169.71 ENERGY: 889300 6383.8676 12330.9135 5013.1315 249.9632 -113311.3274 1029.0202 1.3894 0.0000 35324.0029 -52979.0391 309.4869 -88303.0420 -52792.8231 309.9952 -12381.7057 -0.9521 454008.7835 11.7329 10.6370 SMD 889400 -15.0159 -9.02724 -3.2971 0 0 -76.0431 PRESSURE: 889400 -11157.9 -169.91 -40.7816 -169.91 -11821.6 -165.582 -17.9314 -159.082 -13372.7 GPRESSURE: 889400 982.605 -131.273 4.38334 -205.782 451.559 -204.142 127.622 30.4672 -1039.31 PRESSAVG: 889400 748.304 -91.1191 -74.0244 -91.1191 527.672 -59.8658 -54.3286 -53.7142 -1300 GPRESSAVG: 889400 742.04 -93.7397 -75.0192 -80.428 528.38 -54.4151 -59.0313 -43.8772 -1292.42 ENERGY: 889400 6320.7639 12355.5542 5096.8657 257.5135 -113478.4140 1135.2446 1.8654 0.0000 35245.0884 -53065.5184 308.7955 -88310.6067 -52878.0171 309.7813 -12117.3906 131.6173 453570.0656 -8.0067 -7.3330 SMD 889500 -14.8957 -9.13908 -3.26608 0 0 -87.1684 PRESSURE: 889500 -12062 -55.5711 -314.489 -55.5711 -11654.8 -307.392 -300.086 -298.972 -13888.3 GPRESSURE: 889500 587.779 85.9712 -170.528 -101.152 486.663 -143.148 -137.212 -153.851 -1403.29 PRESSAVG: 889500 643.113 -175.445 19.1447 -175.445 644.161 -28.1469 35.5529 -20.7938 -1285.92 GPRESSAVG: 889500 648.541 -162.378 23.4865 -186.067 635.51 -31.1863 30.8416 -18.5309 -1279.38 ENERGY: 889500 6400.4777 12285.4119 5020.8045 263.3941 -113455.4520 1034.9491 1.4656 0.0000 35258.8393 -53190.1098 308.9160 -88448.9490 -53008.5263 309.0523 -12535.0566 -109.6144 454054.3507 0.4514 1.5586 SMD 889600 -15.3899 -9.49366 -3.17241 0 0 -120.055 PRESSURE: 889600 -11892.2 -335.321 -48.281 -335.321 -11904.7 -421.516 -23.3084 -418.427 -13579.5 GPRESSURE: 889600 568.289 -164.015 -103.918 -79.1368 593.542 -382.444 119.195 -393.385 -1304.99 PRESSAVG: 889600 643.397 -94.426 -53.7939 -94.426 551.268 -52.6364 -34.6236 -43.7426 -1279.94 GPRESSAVG: 889600 635.058 -108.716 -52.0954 -85.703 565.308 -53.4845 -28.2335 -44.7563 -1294.14 ENERGY: 889600 6407.4944 12252.5382 5007.5233 250.9676 -113354.3652 1003.2295 2.4568 0.0000 35220.7486 -53209.4066 308.5823 -88430.1552 -53024.8078 308.7725 -12458.8193 -47.7196 453545.4065 -28.4255 -31.2591 SMD 889700 -15.4541 -9.3048 -3.50508 0 0 -4.83614 PRESSURE: 889700 -11601.3 -165.685 -151.304 -165.685 -11744.6 26.1843 -131.969 37.9301 -13457.2 GPRESSURE: 889700 549.441 107.15 102.726 -67.0065 445.357 60.295 66.4093 -10.8601 -1514.51 PRESSAVG: 889700 677.293 -37.3617 27.6108 -37.3617 593.426 -37.7536 51.0784 -31.2107 -1247.52 GPRESSAVG: 889700 669.822 -27.4293 25.1174 -42.203 589.202 -45.675 54.6178 -26.0463 -1247.47 ENERGY: 889700 6350.1203 12197.3559 5036.8091 254.0818 -113128.8540 883.5604 2.4833 0.0000 35183.3573 -53221.0859 308.2547 -88404.4433 -53030.3139 308.3783 -12267.7013 -173.2358 454006.4055 7.7316 3.8511 SMD 889800 -14.899 -9.52944 -3.56545 0 -0 15.7906 PRESSURE: 889800 -11086 -49.1585 -68.8694 -49.1585 -11583.3 -132.336 -49.0273 -120.319 -13069.8 GPRESSURE: 889800 1286.43 65.9395 51.5666 133.061 938.291 45.0436 -73.6261 -68.4045 -872.513 PRESSAVG: 889800 595.126 -193.39 4.09642 -193.39 687.195 -97.9666 25.4364 -85.7283 -1336.34 GPRESSAVG: 889800 595.899 -199.448 4.2102 -192.957 684.329 -92.2128 20.2881 -91.0098 -1329.87 ENERGY: 889800 6348.4747 12261.1962 4991.8861 247.5574 -113231.9105 1066.5411 2.5492 0.0000 35155.0735 -53158.6322 308.0069 -88313.7057 -52976.5542 308.1617 -11913.0485 450.7349 454699.8936 -18.0075 -16.5487 SMD 889900 -14.8586 -9.6561 -3.30373 0 0 -75.4798 PRESSURE: 889900 -11984.9 -351.956 105.122 -351.956 -11601.4 -235.287 136.687 -226.942 -13619.6 GPRESSURE: 889900 446.941 9.18246 85.2649 2.66593 840.9 -62.634 211.506 -56.854 -1294.18 PRESSAVG: 889900 688.06 -55.4686 -35.3969 -55.4686 699.201 -66.969 -12.2595 -54.9851 -1458.43 GPRESSAVG: 889900 687.314 -49.8452 -46.6868 -59.7917 705.552 -61.7965 -4.47313 -59.631 -1462.06 ENERGY: 889900 6346.2117 12276.5690 5007.3823 236.8850 -113325.1449 1102.9737 4.0594 0.0000 35203.7575 -53147.3061 308.4334 -88351.0637 -52962.6082 308.7010 -12401.9781 -2.1115 454725.0786 -23.7243 -23.0638 SMDTITLE: TS CURRENT_POSITION FORCE SMD 890000 -15.5936 -9.87302 -3.19156 0 0 -114.792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 890000 -11236.4 -166.069 38.5516 -166.069 -11011.5 -91.2708 77.6699 -90.446 -14101.1 GPRESSURE: 890000 826.987 26.961 226.236 -45.3192 1112.92 22.3694 100.211 189.222 -1816.7 PRESSAVG: 890000 752.235 -104.691 84.4029 -104.691 731.038 48.8756 121.699 55.2425 -1478.16 GPRESSAVG: 890000 749.37 -107.039 97.475 -103.219 723.899 49.8238 112.047 54.9693 -1473.22 TIMING: 890000 CPU: 20309.8, 0.0227807/step Wall: 20309.8, 0.0227807/step, 32.336 hours remaining, 176.097656 MB of memory 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 6381.4436 12257.0483 5034.3010 238.8957 -113484.1106 1419.9054 5.4505 0.0000 34936.5132 -53210.5529 306.0920 -88147.0661 -53027.1527 308.5469 -12116.3270 41.0697 454579.7825 1.7055 0.0173 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 -16.1614 -9.65928 -3.13354 0 0 -135.297 PRESSURE: 890100 -12142.3 -152.623 141.301 -152.623 -11870.4 63.6384 169.461 63.7287 -13455.3 GPRESSURE: 890100 84.2578 -121.554 474.2 13.1995 333.851 79.6146 228.031 242.478 -1291.02 PRESSAVG: 890100 651.096 -19.6694 63.7364 -19.6694 624.185 -30.0199 97.8112 -29.3539 -1299.65 GPRESSAVG: 890100 651.992 -30.5186 62.1972 -7.87011 631.509 -30.4015 101.17 -34.9163 -1304.93 ENERGY: 890100 6409.9128 12132.4584 4991.6358 234.1828 -113206.0585 1002.8111 2.9616 0.0000 35287.9471 -53144.1489 309.1710 -88432.0959 -52955.4798 308.3303 -12489.3306 -290.9717 455425.5203 -8.1214 -7.1444 SMD 890200 -15.4877 -9.27272 -3.1283 0 0 -137.464 PRESSURE: 890200 -11258.8 -322.945 137.691 -322.945 -11148.1 -332.969 158.573 -336.878 -13517.3 GPRESSURE: 890200 574.852 -109.869 82.9179 -147.214 814.71 -271.523 244.093 -266.592 -1279.06 PRESSAVG: 890200 720.8 -42.2526 96.8953 -42.2526 556.912 -104.346 120.253 -107.258 -1228.17 GPRESSAVG: 890200 723.518 -30.8858 91.4991 -52.468 559.462 -101.762 115.003 -97.4012 -1226.43 ENERGY: 890200 6364.7761 12275.7794 5026.5668 242.1639 -113446.0431 1223.1718 2.5034 0.0000 35150.3122 -53160.7694 307.9652 -88311.0816 -52971.1235 308.8157 -11974.7449 36.8351 455143.4282 16.5147 18.8504 SMD 890300 -14.9617 -9.56606 -3.32186 0 0 -70.5709 PRESSURE: 890300 -11696.8 212.178 121.059 212.178 -11990.3 27.1308 150.333 29.9837 -14023.6 GPRESSURE: 890300 401.254 100.957 -39.1957 155.953 363.798 136.995 125.925 120.672 -1564.36 PRESSAVG: 890300 634.269 70.3837 119.9 70.3837 625.52 14.4043 142.919 14.6997 -1338.69 GPRESSAVG: 890300 640.052 65.3425 121.483 68.236 620.127 6.86293 133.614 21.4353 -1335.79 ENERGY: 890300 6415.6572 12189.4417 5035.6775 263.9002 -113354.2682 1174.6099 3.6483 0.0000 35037.9869 -53233.3464 306.9810 -88271.3333 -53049.9271 308.5782 -12570.2013 -266.4351 455508.4798 -26.2995 -25.2020 SMD 890400 -14.7212 -9.50128 -3.82809 0 -0 104.946 PRESSURE: 890400 -11290.1 -13.9503 -52.084 -13.9503 -11599.2 -166.511 -23.2958 -156.891 -13532 GPRESSURE: 890400 957.285 33.6287 37.264 -59.7799 639.142 -154.969 64.0805 -69.8071 -1192.11 PRESSAVG: 890400 692.382 32.4579 -10.8562 32.4579 638.487 -23.3663 17.8467 -15.5785 -1383.8 GPRESSAVG: 890400 699.651 25.4512 -10.4494 29.9119 637.008 -18.7253 31.851 -21.3204 -1386.81 ENERGY: 890400 6369.5419 12107.2494 5057.1170 256.8622 -113466.7809 1198.3059 3.9553 0.0000 35295.4285 -53178.3206 309.2366 -88473.7492 -52990.7627 308.1278 -12140.4426 134.7736 455332.4774 -17.6453 -16.7160 SMD 890500 -14.7776 -9.73417 -3.83979 0 -0 108.663 PRESSURE: 890500 -11594.5 32.4292 15.7948 32.4292 -11718.3 -99.9125 46.7108 -90.6576 -13490.1 GPRESSURE: 890500 565.71 -149.241 -221.443 -134.202 604.032 -102.447 51.8984 206.096 -1513.38 PRESSAVG: 890500 746.257 5.83286 167.281 5.83286 605.554 17.4562 197.605 25.4006 -1345.61 GPRESSAVG: 890500 737.645 10.525 170.152 5.46564 614.851 15.6379 188.365 12.8863 -1344.6 ENERGY: 890500 6425.1342 12219.3007 5029.3714 245.3906 -113525.9574 1154.1194 4.3876 0.0000 35277.8072 -53170.4465 309.0822 -88448.2537 -52983.5275 308.4647 -12267.6238 -114.5457 455298.2142 2.0686 2.6335 SMD 890600 -15.1687 -9.62166 -3.42572 0 0 -35.5299 PRESSURE: 890600 -11747.2 434.874 304.487 434.874 -11904.8 -143.951 335.969 -135.974 -13586.2 GPRESSURE: 890600 874.19 369.268 154.758 428.461 645.902 -59.8201 40.6255 7.8412 -1470.14 PRESSAVG: 890600 792.504 15.3387 124.626 15.3387 658.283 -82.7476 155.649 -73.1336 -1466.96 GPRESSAVG: 890600 796.007 25.5987 114.065 25.3369 651.305 -83.5489 162.984 -62.3528 -1471.03 ENERGY: 890600 6422.5937 12207.0867 4994.7895 242.2942 -113416.7387 1099.4223 4.1638 0.0000 35301.2965 -53145.0920 309.2880 -88446.3885 -52959.4064 308.2761 -12412.7234 16.6510 453935.8133 -5.3906 -7.9069 SMD 890700 -15.5944 -9.05779 -2.92234 0 0 -210.752 PRESSURE: 890700 -11916 171.384 222.69 171.384 -11733.7 3.0628 251.182 17.5523 -13944.7 GPRESSURE: 890700 561.84 -47.9311 73.1919 -44.9123 607.067 116.499 184.343 -69.61 -1483.45 PRESSAVG: 890700 748.791 15.4687 63.9348 15.4687 682.1 -102.253 93.7694 -90.1051 -1423.06 GPRESSAVG: 890700 747.481 8.09867 72.514 9.10481 688.691 -98.948 90.3128 -89.1312 -1424.65 ENERGY: 890700 6408.7576 12240.3272 5005.8880 235.1879 -113392.2989 1144.3418 3.6094 0.0000 35158.7703 -53195.4168 308.0393 -88354.1871 -53006.9290 308.8684 -12531.4755 -104.8487 454278.4325 2.6089 3.8404 SMD 890800 -15.6051 -9.14675 -2.66423 0 0 -300.763 PRESSURE: 890800 -11486.5 -5.13883 -74.4256 -5.13883 -10906.1 -328.134 -49.1685 -316.002 -13196.5 GPRESSURE: 890800 722.436 -115.83 -115.903 -96.9192 942.826 -360.571 8.87324 -266.787 -1074.38 PRESSAVG: 890800 749.37 -58.2956 6.39842 -58.2956 618.358 -84.0118 32.1958 -68.859 -1311.32 GPRESSAVG: 890800 752.091 -54.1331 1.4919 -56.4305 611.274 -86.7655 39.6744 -69.776 -1302.54 ENERGY: 890800 6381.9322 12218.0966 4967.3044 249.8634 -113393.1090 1173.1690 2.9290 0.0000 35191.0670 -53208.7475 308.3222 -88399.8144 -53022.6217 308.3751 -11863.0050 196.9621 454176.9315 18.8042 20.2750 SMD 890900 -15.4674 -9.55468 -3.08545 0 0 -154.782 PRESSURE: 890900 -12073.2 -24.1768 2.96291 -24.1768 -12143.9 191.22 29.0795 206.517 -13367.6 GPRESSURE: 890900 494.22 -50.9288 118.36 -42.714 352.864 -51.674 11.2621 189.012 -1347.71 PRESSAVG: 890900 761.864 -92.4102 59.287 -92.4102 567.415 -79.8163 84.4481 -65.429 -1335.57 GPRESSAVG: 890900 749.143 -92.458 66.4604 -96.738 571.075 -76.6929 92.8047 -67.5388 -1339.51 ENERGY: 890900 6390.0120 12228.8916 5032.2979 246.0264 -113129.1797 938.7417 3.1910 0.0000 35124.2392 -53165.7799 307.7367 -88290.0191 -52980.0945 307.8304 -12528.2409 -166.8769 454692.6088 -2.0980 -6.4317 SMD 891000 -15.426 -9.39241 -3.89848 0 -0 127.313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 891000 -11871.2 -88.0144 -128.998 -88.0144 -11694.4 255.562 -97.7243 264.755 -13653.4 GPRESSURE: 891000 876.505 -264.254 -59.3099 -183.581 803.537 66.3916 -57.8724 60.2452 -1328.79 PRESSAVG: 891000 758.956 -165.394 -32.2891 -165.394 652.956 7.18344 -4.4488 19.5959 -1440.17 GPRESSAVG: 891000 768.362 -164.61 -29.5506 -163.012 657.821 11.0339 -16.5908 9.21514 -1441.5 TIMING: 891000 CPU: 20332.6, 0.0228375/step Wall: 20332.6, 0.0228375/step, 32.4102 hours remaining, 176.097656 MB of memory 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 6378.2631 12299.5885 5002.6704 254.3625 -113543.1630 1204.8554 4.8788 0.0000 35155.2317 -53243.3127 308.0083 -88398.5444 -53054.4948 308.6787 -12406.3150 117.0856 453840.8363 -9.4188 -5.1069 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 -15.507 -9.90993 -4.0661 0 -0 185.197 PRESSURE: 891100 -12214.2 -126.655 -12.5277 -126.655 -11713.8 -127.408 12.3098 -109.598 -13307.8 GPRESSURE: 891100 475.812 -34.853 277.014 -275.054 189.824 -103.293 138.778 -329.535 -1439.08 PRESSAVG: 891100 656.45 -41.1752 -11.3522 -41.1752 668.866 3.11855 14.7126 17.9841 -1316.25 GPRESSAVG: 891100 655.338 -46.3204 -14.1175 -40.5994 658.918 -6.94404 13.0635 26.8482 -1312.37 ENERGY: 891100 6396.8180 12190.2087 4993.3560 256.0487 -113256.2675 913.6634 4.3364 0.0000 35209.5568 -53292.2796 308.4842 -88501.8364 -53107.0935 309.2796 -12411.9187 -257.8160 454592.4389 3.0204 0.6280 SMD 891200 -15.495 -9.32476 -3.59957 0 -0 22.7774 PRESSURE: 891200 -12417.5 -250.148 43.7919 -250.148 -11876.7 -91.613 62.0937 -77.9989 -13221.6 GPRESSURE: 891200 241.12 -286.546 69.3597 -256.525 193.643 -15.2741 147.807 -25.9874 -1236.37 PRESSAVG: 891200 641.835 -81.3065 44.1294 -81.3065 688.905 -33.0409 65.9204 -15.4156 -1152.76 GPRESSAVG: 891200 640.715 -85.3147 44.1195 -89.9999 690.39 -33.2415 66.5099 -16.1995 -1155.43 ENERGY: 891200 6365.5439 12319.8761 5024.3752 275.4631 -113324.9077 1000.0627 2.8307 0.0000 35075.4005 -53261.3554 307.3088 -88336.7559 -53080.8838 308.3863 -12505.2650 -267.2011 454202.2959 59.3277 58.5574 SMD 891300 -15.5177 -8.89677 -2.83223 0 0 -244.14 PRESSURE: 891300 -11732.3 310.738 -302.656 310.738 -11671.7 92.8545 -281.369 101.089 -13048.2 GPRESSURE: 891300 743.414 -17.6113 83.9347 74.0206 433.003 -26.3462 -12.8686 -14.6699 -970.489 PRESSAVG: 891300 528.256 -43.2189 32.08 -43.2189 575.171 -59.0939 53.3642 -49.3562 -1102.68 GPRESSAVG: 891300 529.505 -31.0599 36.695 -41.5935 579.788 -48.7416 49.2088 -46.8555 -1108.16 ENERGY: 891300 6396.8418 12208.8163 4994.0560 247.2366 -113133.4001 1073.4791 1.8078 0.0000 35028.3925 -53182.7700 306.8970 -88211.1624 -53000.6734 308.4982 -12150.7192 68.6427 454924.6052 0.2486 0.3774 SMD 891400 -15.6513 -8.80265 -3.02808 0 0 -176.45 PRESSURE: 891400 -11867.8 236.724 -74.0289 236.724 -11737.2 -163.121 -49.552 -152.133 -13513 GPRESSURE: 891400 256.217 24.1858 54.4834 -61.9915 268.603 -174.126 93.6909 -81.0273 -1655.31 PRESSAVG: 891400 624.736 81.3028 -25.607 81.3028 638.323 26.3265 -2.98157 34.1269 -1292.39 GPRESSAVG: 891400 622.487 73.754 -27.9955 82.7715 638.202 21.4454 11.8739 29.5918 -1286.94 ENERGY: 891400 6426.4850 12175.7898 5029.4668 230.4400 -113342.6955 1143.7764 2.5827 0.0000 35161.5480 -53172.6067 308.0636 -88334.1547 -52991.4839 307.6625 -12372.6489 -376.8300 456175.8649 -9.7767 -8.7514 SMD 891500 -15.7959 -9.35183 -3.74901 0 -0 73.6526 PRESSURE: 891500 -11511.6 205.053 -93.4924 205.053 -11493.4 -42.648 -77.6203 -29.668 -13203.7 GPRESSURE: 891500 874.117 14.7631 0.459848 -1.20003 682.314 -78.6963 75.4328 -75.5801 -932.06 PRESSAVG: 891500 516.424 -27.0091 1.58739 -27.0091 695.544 -74.9829 22.9754 -66.1276 -1241.36 GPRESSAVG: 891500 510.922 -23.9507 -1.96328 -28.1317 689.268 -78.5631 12.6637 -68.9375 -1240.42 ENERGY: 891500 6352.4880 12247.1072 5004.7322 269.1656 -113395.1399 1243.7170 2.7702 0.0000 35022.6169 -53252.5428 306.8464 -88275.1597 -53068.3209 307.5183 -12069.5456 208.1239 455992.7308 -9.7986 -13.4101 SMD 891600 -15.6605 -9.2161 -4.01199 0 -0 164.663 PRESSURE: 891600 -11849.6 190.575 -427.207 190.575 -12169.7 37.4261 -413.522 54.6241 -14344.2 GPRESSURE: 891600 31.4339 50.5755 -194.209 256.374 52.5949 -190.16 -320.002 -13.1698 -1987.01 PRESSAVG: 891600 668.022 0.901695 -23.9028 0.901695 650.999 18.2473 -9.58233 31.8733 -1267.71 GPRESSAVG: 891600 684.349 -7.66751 -19.8188 2.3683 653.634 25.8868 -9.84861 35.6566 -1266.56 ENERGY: 891600 6453.5421 12251.0967 4947.3329 258.1340 -113260.5014 1001.9870 2.9435 0.0000 35098.3525 -53247.1128 307.5099 -88345.4653 -53054.2228 308.1584 -12787.8413 -634.3269 457093.2810 17.1049 23.8079 SMD 891700 -15.5408 -9.42116 -3.383 0 0 -54.1939 PRESSURE: 891700 -11242.1 -202.447 -327.62 -202.447 -10897.9 297.56 -313.658 311.04 -13029.9 GPRESSURE: 891700 760.687 1.24595 -43.8157 -59.9254 1156.78 -25.7053 69.7652 45.7022 -716.362 PRESSAVG: 891700 550.715 101.685 -33.8705 101.685 694.32 -39.2307 -22.2881 -23.1899 -1267.6 GPRESSAVG: 891700 544.444 107.135 -27.6514 104.627 697.662 -44.2491 -9.03247 -18.7256 -1269.1 ENERGY: 891700 6395.9364 12341.1040 4989.2812 244.3065 -113525.0105 1193.1446 1.8771 0.0000 35202.3106 -53157.0501 308.4208 -88359.3607 -52965.9253 308.8489 -11723.2775 400.3693 454429.9117 -7.5228 -8.9982 SMD 891800 -15.5414 -9.24531 -2.89997 0 0 -222.342 PRESSURE: 891800 -12239.6 -246.239 -236.207 -246.239 -11152.4 -193.569 -215.664 -183.29 -13203.2 GPRESSURE: 891800 639.01 -230.924 55.5609 -47.6889 1065.69 -176.513 -126.148 -117.768 -671.408 PRESSAVG: 891800 492.341 -12.7382 -65.1153 -12.7382 677.795 89.3989 -46.6989 102.021 -1260.12 GPRESSAVG: 891800 497.294 -12.7686 -73.7194 -12.1297 671.518 83.9759 -57.7502 100.56 -1255.59 ENERGY: 891800 6508.6114 12103.0298 5026.5796 261.7044 -113525.4821 1304.1207 2.0164 0.0000 35171.9537 -53147.4660 308.1548 -88319.4197 -52963.4885 309.0799 -12198.4051 344.4301 454096.4149 -29.9948 -28.9264 SMD 891900 -15.6469 -9.35124 -3.34718 0 0 -67.3315 PRESSURE: 891900 -12282.3 41.8188 -142.972 41.8188 -12135.7 -149.612 -135.116 -150.818 -13797.6 GPRESSURE: 891900 168.468 -165.161 -25.9298 -42.8357 24.998 110.472 -135.118 5.1901 -1678.42 PRESSAVG: 891900 531.944 -65.4419 19.8978 -65.4419 762.992 -12.2135 34.0804 -6.25985 -1179.2 GPRESSAVG: 891900 530.209 -67.3185 10.7165 -63.0901 766.946 -3.04936 32.583 -10.6187 -1186.37 ENERGY: 891900 6465.5039 12098.0836 4986.7789 246.8375 -113155.6956 725.9166 1.6860 0.0000 35300.2574 -53330.6318 309.2789 -88630.8892 -53147.1088 308.7344 -12738.5347 -494.9831 454646.2002 38.5794 36.9295 SMD 892000 -15.6316 -9.29997 -3.57609 0 -0 11.8428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 892000 -11847.7 59.5095 -250.216 59.5095 -11433.7 62.4277 -239.951 63.339 -13709.5 GPRESSURE: 892000 488.033 -98.6114 -137.328 -106.254 393.105 95.2775 -109.176 152.571 -1438.66 PRESSAVG: 892000 536.119 -63.4249 61.2788 -63.4249 757.307 -73.737 67.0785 -76.202 -1191.48 GPRESSAVG: 892000 533.192 -61.5143 65.8761 -74.4407 754.638 -81.3071 82.752 -60.9073 -1200.4 TIMING: 892000 CPU: 20355.4, 0.0228311/step Wall: 20355.4, 0.0228311/step, 32.3947 hours remaining, 176.097656 MB of memory 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 6373.4638 12160.0830 5017.9645 252.7927 -113208.3490 995.9319 2.9536 0.0000 35199.1720 -53205.9873 308.3933 -88405.1594 -53019.4077 308.9658 -12330.3064 -185.8398 455369.6790 33.9831 29.1417 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 -15.5206 -9.37083 -3.51075 0 0 -11.2022 PRESSURE: 892100 -11253.3 142.117 97.3356 142.117 -11197.4 244.266 104.936 251.724 -13234.5 GPRESSURE: 892100 951.718 139.311 172.424 280.826 1181.01 6.76832 54.8631 16.1958 -1052.63 PRESSAVG: 892100 586.009 -5.25791 86.7776 -5.25791 642.434 48.7596 95.5788 55.0226 -1318.45 GPRESSAVG: 892100 577.291 -6.30984 92.9578 -4.33867 645.057 51.1848 87.0868 44.1015 -1299.14 ENERGY: 892100 6440.8655 12207.3749 4954.5484 246.5883 -113463.8001 1267.9238 2.5482 0.0000 35141.7583 -53202.1927 307.8902 -88343.9510 -53019.9556 308.0381 -11895.0592 360.0337 455059.9179 -30.0014 -25.5981 SMD 892200 -15.0694 -9.46974 -3.38189 0 0 -56.3169 PRESSURE: 892200 -11200.2 -110.723 215.705 -110.723 -11346.3 59.2553 226.499 65.8388 -12822.1 GPRESSURE: 892200 813.042 -70.0292 288.546 -95.471 1003.58 158.094 229.873 122.7 -880.168 PRESSAVG: 892200 577.8 -3.64113 83.3856 -3.64113 604.664 15.6364 93.301 22.5198 -1175.91 GPRESSAVG: 892200 578.627 -2.39299 85.7733 -5.62775 605.804 3.88154 91.226 24.1078 -1176.49 ENERGY: 892200 6366.4540 12131.0743 4998.8109 258.8020 -113542.9844 1205.0814 2.1790 0.0000 35380.6541 -53199.9287 309.9833 -88580.5828 -53017.3101 308.7605 -11789.5127 312.1524 454426.8960 2.1832 2.6470 LDB: ============= START OF LOAD BALANCING ============== 20368.7 LDB: ============== END OF LOAD BALANCING =============== 20368.7 SMD 892300 -15.0483 -9.23599 -3.79468 0 -0 86.7371 PRESSURE: 892300 -11199.1 -24.3627 174.282 -24.3627 -11473.3 -356.027 189.836 -344.482 -13324.1 GPRESSURE: 892300 523.848 -62.0919 12.2134 -21.5977 518.513 -139.909 89.7962 -103.593 -1318.64 PRESSAVG: 892300 616.394 -21.9109 24.6032 -21.9109 624.055 -122.302 37.1252 -112.806 -1243.51 GPRESSAVG: 892300 618.039 -27.1458 28.6887 -15.5119 621.282 -114.852 28.9934 -104.128 -1254.6 ENERGY: 892300 6389.7228 12236.5848 5011.2083 265.1871 -113269.2857 978.6470 2.3476 0.0000 35102.2081 -53283.3800 307.5437 -88385.5881 -53105.9498 308.6899 -11998.8498 -92.0921 455743.7640 -1.0214 -5.0928 LDB: ============= START OF LOAD BALANCING ============== 20371 LDB: TIME 20371 LOAD: AVG 1.56972 MAX 1.63175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29141 LDB: TIME 20371 LOAD: AVG 1.56972 MAX 1.63175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29141 LDB: ============== END OF LOAD BALANCING =============== 20371 SMD 892400 -15.2834 -9.3128 -3.706 0 -0 55.5837 PRESSURE: 892400 -11490.8 142.878 -34.5125 142.878 -11303 36.4663 -22.1143 43.612 -13501.3 GPRESSURE: 892400 530.718 -3.2257 8.58577 80.5971 622.185 72.2487 8.08132 -62.4954 -1111.54 PRESSAVG: 892400 645.768 51.0545 56.21 51.0545 673.137 -119.525 70.3276 -110.865 -1240.48 GPRESSAVG: 892400 655.43 60.5533 43.9652 42.0391 669.754 -110.649 76.6477 -108.973 -1225.89 ENERGY: 892400 6427.1272 12316.2064 4963.0738 250.3688 -113558.2094 1117.0652 1.8795 0.0000 35270.2828 -53212.2059 309.0163 -88482.4887 -53033.0013 308.9303 -12098.3871 13.7891 454926.4558 26.1411 33.0978 SMD 892500 -15.3579 -8.81614 -3.23085 0 0 -109.828 PRESSURE: 892500 -10856.1 348.011 -196.425 348.011 -11588.7 -280.913 -176.376 -265.2 -12969.6 GPRESSURE: 892500 1365.65 120.192 -158.877 312.097 960.947 -281.153 -30.042 -234.938 -620.486 PRESSAVG: 892500 511.638 -63.5314 43.7273 -63.5314 601.661 -116.854 58.107 -105.097 -1261.79 GPRESSAVG: 892500 505.011 -71.5248 48.7581 -54.4864 612.376 -120.408 67.5023 -114.215 -1258.48 ENERGY: 892500 6467.2609 12264.4089 4948.5262 272.5423 -113478.1347 1219.3833 3.3471 0.0000 35050.4849 -53252.1812 307.0905 -88302.6661 -53074.7494 308.7968 -11804.8010 568.7036 453845.2935 -49.4986 -47.0311 SMD 892600 -15.2998 -8.74802 -2.95593 0 0 -205.681 PRESSURE: 892600 -11878.7 350.736 266.047 350.736 -11726.1 -491.219 287.849 -477.521 -13065.1 GPRESSURE: 892600 616.788 13.7043 252.872 188.301 532.294 -379.263 161.649 -301.772 -1043.37 PRESSAVG: 892600 536.295 55.3419 27.356 55.3419 597.608 -54.1837 49.762 -37.6433 -1171.32 GPRESSAVG: 892600 539.499 52.885 31.8016 68.7494 592.032 -51.1777 42.0056 -39.6045 -1186.31 ENERGY: 892600 6472.3479 12298.8627 4970.1357 234.6618 -113454.7534 1176.6098 2.1477 0.0000 35126.7119 -53173.2760 307.7584 -88299.9878 -52986.3499 309.3052 -12223.2886 35.2378 454432.6119 -12.4724 -18.2608 SMD 892700 -15.1922 -8.96146 -3.28752 0 0 -90.8379 PRESSURE: 892700 -12052.4 29.5017 269.513 29.5017 -12029.6 -277.273 291.533 -266.096 -14306.4 GPRESSURE: 892700 177.441 22.9709 254.507 -37.5548 147.637 -106.851 197.612 -412.253 -2075.16 PRESSAVG: 892700 631.56 28.2328 89.2479 28.2328 721.978 -116.898 112.49 -107.021 -1340.11 GPRESSAVG: 892700 619.146 36.5197 97.3659 17.994 718.861 -116.849 96.7829 -106.338 -1334.34 ENERGY: 892700 6466.2550 12328.9087 4972.5288 246.1784 -113253.5306 1003.2355 2.2824 0.0000 35027.0055 -53207.1365 306.8848 -88234.1420 -53017.8837 308.4441 -12796.1614 -583.3612 455745.4072 4.4750 1.2215 SMD 892800 -15.5139 -9.2528 -3.70571 0 -0 54.094 PRESSURE: 892800 -11750.9 -33.022 152.003 -33.022 -11541.5 -360.489 170.49 -356.785 -13355.3 GPRESSURE: 892800 852.942 -208.978 98.3448 30.4313 816.584 -320.323 105.99 -437.031 -991.195 PRESSAVG: 892800 683.592 -0.756767 150.81 -0.756767 677.24 -44.5767 170.688 -37.1999 -1323 GPRESSAVG: 892800 694.444 2.31601 133.908 5.77865 686.591 -43.8913 194.46 -38.0475 -1334.57 ENERGY: 892800 6445.7365 12125.1938 5046.2022 242.8610 -113495.1724 1183.4124 2.4584 0.0000 35194.0374 -53255.2707 308.3483 -88449.3081 -53069.2890 308.6928 -12215.9067 226.1103 454261.9911 12.6117 15.4876 SMD 892900 -15.212 -9.00271 -3.70429 0 -0 53.2537 PRESSURE: 892900 -11703.1 -191.555 620.881 -191.555 -12099 -156.532 636.702 -150.676 -13331.5 GPRESSURE: 892900 586.428 -87.2071 362.494 -81.5532 710.516 -397.154 316.031 -542.441 -1140.41 PRESSAVG: 892900 707.247 36.0548 161.054 36.0548 530.355 -129.131 179.234 -123.85 -1202.32 GPRESSAVG: 892900 701.75 27.4424 174.769 22.725 535.754 -126.074 170.992 -130.507 -1195.26 ENERGY: 892900 6425.2846 12167.7724 5026.7804 255.6109 -113523.9139 1077.3507 2.9134 0.0000 35336.6956 -53231.5060 309.5981 -88568.2016 -53041.6083 309.2654 -12377.8871 52.1781 453443.7803 11.7601 14.0819 SMD 893000 -14.9451 -9.19695 -3.32173 0 0 -79.9956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 893000 -11821.4 -253.607 230.191 -253.607 -12140.3 215.377 247.757 211.449 -13430.5 GPRESSURE: 893000 533.892 -140.695 109.321 -190.655 544.86 95.0273 157.368 -54.7509 -1312 PRESSAVG: 893000 583.968 -122.381 190.846 -122.381 632.346 -58.2567 207.67 -56.5323 -1298.48 GPRESSAVG: 893000 588.531 -111.326 183.969 -111.935 624.713 -72.1429 206.157 -42.0248 -1299.19 TIMING: 893000 CPU: 20378.2, 0.0228252/step Wall: 20378.2, 0.0228252/step, 32.38 hours remaining, 176.097656 MB of memory 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 6368.0287 12228.8428 4980.8669 249.2287 -113423.2393 1164.5829 1.8299 0.0000 35138.4644 -53291.3949 307.8614 -88429.8593 -53106.5552 309.3819 -12464.0528 -77.7486 454579.2186 -27.3869 -28.6484 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 -15.1785 -9.17108 -3.25605 0 0 -103.158 PRESSURE: 893100 -11825.1 -9.57665 137.126 -9.57665 -11691 201.926 156.9 202.507 -13430.3 GPRESSURE: 893100 679.821 13.0094 132.263 -92.8569 685.184 174.311 159.601 -48.1959 -1471.27 PRESSAVG: 893100 726.072 -16.0692 103.204 -16.0692 584.69 49.7425 122.157 47.612 -1343.43 GPRESSAVG: 893100 725.895 -19.3944 100.505 -24.3381 578.988 61.3586 136.008 37.1692 -1337.84 ENERGY: 893100 6342.5505 12159.9481 4960.3878 250.6970 -113707.6103 1279.4375 1.9384 0.0000 35384.0137 -53328.6373 310.0127 -88712.6511 -53138.3745 308.4438 -12315.4447 -35.4228 454830.1371 -10.8881 -10.9840 SMD 893200 -15.5673 -9.03737 -3.20337 0 0 -121.808 PRESSURE: 893200 -11911.6 -117.981 -120.371 -117.981 -11157 -15.8644 -98.4219 -20.977 -13245.3 GPRESSURE: 893200 408.635 31.8372 -67.7279 8.10877 971.682 23.0651 62.9703 23.0408 -1361.62 PRESSAVG: 893200 612.758 -119.943 14.73 -119.943 563.179 50.3877 38.1743 48.3657 -1238.84 GPRESSAVG: 893200 615.406 -115.978 10.9956 -113.189 567.505 45.659 32.1458 48.4971 -1244.5 ENERGY: 893200 6361.1651 12228.4945 5009.5501 270.8903 -113638.0333 1301.2737 2.2343 0.0000 35181.6307 -53282.7945 308.2396 -88464.4252 -53102.0698 308.5815 -12104.6475 6.2325 455361.5187 -20.9678 -20.5287 SMD 893300 -15.3875 -9.02874 -3.0552 0 0 -173.63 PRESSURE: 893300 -11587 -375.934 258.122 -375.934 -11627.1 43.9157 291.626 30.8918 -13183.5 GPRESSURE: 893300 546.336 79.1349 200.166 -169.757 585.43 2.50978 334.297 -68.0639 -1250 PRESSAVG: 893300 623.796 -117.691 66.2043 -117.691 600.878 -39.7946 94.7308 -47.9336 -1268.52 GPRESSAVG: 893300 620.455 -121.77 82.7497 -118.258 597.457 -29.4487 83.6939 -41.7474 -1267.11 ENERGY: 893300 6425.7119 12217.1964 4966.9885 253.0645 -113488.7337 1160.0531 4.7528 0.0000 35170.5272 -53290.4392 308.1423 -88460.9664 -53105.2211 308.9436 -12132.5477 -39.4097 455535.9216 -14.6144 -16.3984 SMD 893400 -15.521 -9.66897 -3.22926 0 0 -113.506 PRESSURE: 893400 -11707.2 -104.135 105.003 -104.135 -12046.8 137.09 138.363 133.514 -13287 GPRESSURE: 893400 923.491 55.674 217.793 88.3699 489.367 32.6743 140.342 74.6827 -1100.7 PRESSAVG: 893400 695.543 -77.0578 67.7649 -77.0578 623.061 60.1223 103.189 48.8997 -1259.03 GPRESSAVG: 893400 697.014 -71.6186 62.8752 -86.9497 621.107 48.7769 99.2812 54.4322 -1254.43 ENERGY: 893400 6367.9206 12256.7470 4994.0167 274.7513 -113587.3267 1214.0786 4.4685 0.0000 35096.9356 -53378.4084 307.4975 -88475.3440 -53189.2113 307.6782 -12347.0230 104.0534 454919.0770 19.8592 21.2293 SMD 893500 -15.5016 -9.56909 -3.64488 0 -0 30.5307 PRESSURE: 893500 -11506.5 -129.854 351.458 -129.854 -11667.2 230.038 375.799 228.023 -13243.6 GPRESSURE: 893500 910.454 -31.7362 242.041 86.0318 780.774 245.873 213.724 -101.953 -1124.44 PRESSAVG: 893500 644.304 -123.409 227.56 -123.409 535.356 57.4739 253.512 54.8465 -1223.39 GPRESSAVG: 893500 647.204 -125.148 221.865 -118.609 538.016 64.4189 256.99 44.3741 -1226.37 ENERGY: 893500 6298.9193 12284.2279 4988.3198 251.3452 -113457.6768 1107.9232 3.1078 0.0000 35215.3050 -53308.5287 308.5346 -88523.8337 -53119.5740 308.2852 -12139.0863 188.9310 454285.6566 -14.5781 -13.7158 SMD 893600 -15.2157 -9.18991 -3.82398 0 -0 92.4002 PRESSURE: 893600 -12158.3 -155.908 413.232 -155.908 -11559.6 206.105 435.684 207.516 -13296.8 GPRESSURE: 893600 337.778 -239.791 274.233 -230.945 610.357 12.3872 342.986 -40.9139 -1431.39 PRESSAVG: 893600 655.109 -32.1258 220.838 -32.1258 589.171 -70.0749 244.05 -69.1919 -1162.5 GPRESSAVG: 893600 655.788 -44.5983 218.915 -33.1365 585.414 -71.344 246.143 -73.5654 -1166.31 ENERGY: 893600 6422.4615 12209.6009 4989.2847 256.5827 -113410.6427 1119.1297 2.7807 0.0000 35201.2791 -53209.5235 308.4117 -88410.8026 -53029.6705 309.0183 -12338.2395 -161.0847 454541.7518 27.2601 24.9650 SMD 893700 -15.5611 -9.43677 -3.45967 0 0 -34.5056 PRESSURE: 893700 -12044.7 218.808 -224.53 218.808 -11513.5 -42.9002 -194.982 -39.4535 -13882.5 GPRESSURE: 893700 486.529 -43.0051 -455.333 -255.333 770.572 -51.6384 -253.682 -121.157 -1702.46 PRESSAVG: 893700 643.778 -23.0655 191.375 -23.0655 614.612 -105.543 216.529 -103.401 -1287.92 GPRESSAVG: 893700 636.543 -20.9664 192 -28.0115 623.74 -105.559 229.743 -101.915 -1286.08 ENERGY: 893700 6380.6853 12098.2968 5119.2491 253.5740 -113806.7983 1305.6720 4.0350 0.0000 35330.0157 -53315.2703 309.5396 -88645.2860 -53127.4185 309.3163 -12480.2402 -148.4523 454416.6508 -9.8431 -8.5987 SMD 893800 -15.6142 -9.31198 -3.04019 0 0 -180.58 PRESSURE: 893800 -11312.6 279.444 193.51 279.444 -11093.2 396.069 222.275 393.696 -13730.3 GPRESSURE: 893800 803.305 117.61 10.0784 -53.9125 854.101 253.173 197.143 268.212 -1784.45 PRESSAVG: 893800 731.991 -51.3152 134.51 -51.3152 656.755 27.9607 165.819 30.3426 -1306.4 GPRESSAVG: 893800 740.625 -53.9979 139.416 -46.4751 653.717 26.4329 149.614 25.9024 -1296.67 ENERGY: 893800 6343.3461 12224.9083 5027.1089 248.6708 -113131.8949 879.8502 3.5194 0.0000 35148.3051 -53256.1862 307.9476 -88404.4912 -53068.0187 309.2897 -12045.3639 -42.3486 455803.4934 27.4496 32.5579 SMD 893900 -15.5347 -9.46328 -2.75 0 0 -281.738 PRESSURE: 893900 -11839.9 158.204 -137.114 158.204 -11532.9 -187.737 -112.193 -182.771 -13789.2 GPRESSURE: 893900 664.344 -81.7041 -63.8262 -152.546 743.476 -250.425 -22.9332 -127.823 -1535.38 PRESSAVG: 893900 625.55 2.86153 70.5309 2.86153 686.985 61.5822 99.2994 65.1297 -1337.71 GPRESSAVG: 893900 622.057 10.6619 69.5075 9.64507 696.047 54.6222 109.943 76.1979 -1352.26 ENERGY: 893900 6414.9156 12227.2520 4997.1965 260.3646 -113438.5823 1099.9180 1.6913 0.0000 35200.2471 -53236.9972 308.4027 -88437.2443 -53057.6429 307.8491 -12387.3264 -42.5207 454056.5928 -8.3908 -11.3861 SMD 894000 -15.5979 -9.33259 -2.57653 0 0 -342.346 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 PRESSURE: 894000 -11889.2 408.955 -222.899 408.955 -11243.3 -69.2472 -202.734 -62.2738 -13493.8 GPRESSURE: 894000 617.975 239.381 56.0016 119.799 960.191 114.036 -74.0239 214.127 -1348.53 PRESSAVG: 894000 639.048 -43.9768 32.7543 -43.9768 719.592 -36.6673 54.1008 -30.8052 -1364.2 GPRESSAVG: 894000 647.103 -45.076 22.4478 -51.9987 709.77 -33.4298 56.4983 -33.9286 -1361.58 TIMING: 894000 CPU: 20401.1, 0.0228234/step Wall: 20401.1, 0.0228234/step, 32.3712 hours remaining, 176.097656 MB of memory 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 6334.2074 12283.3511 4961.3501 253.6404 -113433.1776 1190.1986 1.4493 0.0000 35192.3138 -53216.6671 308.3332 -88408.9809 -53034.9091 308.5410 -12208.7697 76.5451 453574.8282 -1.8534 -1.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 894000 WRITING VELOCITIES TO RESTART FILE AT STEP 894000 FINISHED WRITING RESTART VELOCITIES SMD 894100 -15.5244 -9.65353 -2.94377 0 0 -215.117 PRESSURE: 894100 -11908.1 -113.596 193.75 -113.596 -12116.8 -213.058 223.364 -205.482 -14087.9 GPRESSURE: 894100 134.053 -226.308 231.375 -197.423 255.978 -90.7088 158.643 -296.132 -1743.29 PRESSAVG: 894100 637.453 -45.1815 -7.84968 -45.1815 690.256 -75.1423 18.0759 -68.0554 -1312.01 GPRESSAVG: 894100 632.149 -44.8998 7.47911 -48.4592 684.84 -65.8212 6.8828 -62.6605 -1304.79 ENERGY: 894100 6339.1983 12181.8489 5003.7577 273.7048 -113320.8393 1068.9676 3.1511 0.0000 35251.3047 -53198.9061 308.8500 -88450.2108 -53013.4542 309.1135 -12704.2790 -451.0853 455044.3532 5.2337 4.0675 SMD 894200 -14.8757 -9.58016 -3.79467 0 -0 80.1323 PRESSURE: 894200 -11645.2 36.4301 237.016 36.4301 -11683.5 -33.7161 264.473 -36.2802 -13135.8 GPRESSURE: 894200 854.99 -62.8082 336.582 -39.3309 791.352 196.391 280.227 35.6735 -969.302 PRESSAVG: 894200 750.464 -52.9472 48.4602 -52.9472 691.366 -10.2286 77.6917 -8.93202 -1307.79 GPRESSAVG: 894200 741.668 -56.3279 33.254 -40.2601 700.18 -16.9354 78.0843 -18.1595 -1313.21 ENERGY: 894200 6402.9588 12151.5531 5048.6274 243.0329 -113397.2909 1237.9090 3.3671 0.0000 35174.0586 -53135.7840 308.1732 -88309.8426 -52953.2975 308.0418 -12154.8274 225.6800 454733.9660 44.6817 42.8791 SMD 894300 -14.8887 -9.53415 -4.40152 0 -0 290.603 PRESSURE: 894300 -12269.5 -22.7022 -272.337 -22.7022 -12184.1 -0.705321 -249.138 4.79709 -13555.4 GPRESSURE: 894300 271.967 -138.81 -36.9476 -145.141 194.605 108.258 -87.6133 115.149 -1325.19 PRESSAVG: 894300 696.773 -76.9951 -9.03106 -76.9951 567.365 31.5855 17.625 33.3634 -1240.49 GPRESSAVG: 894300 699.416 -78.7963 16.4338 -84.6875 562.404 36.44 14.5022 36.7188 -1235.66 ENERGY: 894300 6464.8063 12057.9337 4983.5220 234.1076 -113085.1476 1055.4253 3.3483 0.0000 35102.8204 -53183.1839 307.5491 -88286.0044 -52996.0058 308.6078 -12669.6567 -286.2049 455406.8466 7.8835 8.7203 SMD 894400 -15.6046 -9.4031 -4.13965 0 -0 199.282 PRESSURE: 894400 -11554.4 226.069 -155.973 226.069 -11420.7 -2.84219 -135.752 -6.13768 -12694 GPRESSURE: 894400 800.728 -82.4526 -74.2331 94.4174 734.955 25.326 26.0618 -0.66469 -583.712 PRESSAVG: 894400 634.224 16.6308 -26.39 16.6308 504.329 71.0468 -5.11022 71.3055 -1212.95 GPRESSAVG: 894400 630.17 24.7902 -31.3949 23.2013 507.423 70.3109 -7.4027 73.2 -1210.68 ENERGY: 894400 6393.6093 12134.6103 4983.5239 235.3893 -113358.2218 1160.5156 2.8055 0.0000 35263.0022 -53184.7658 308.9525 -88447.7681 -52998.1649 307.9994 -11889.6771 317.3235 454304.7808 -24.7977 -24.3632 SMD 894500 -15.5783 -9.68602 -3.09669 0 0 -163.383 PRESSURE: 894500 -11751 234.053 -26.8694 234.053 -11634.6 125.092 0.87396 126.9 -12728.7 GPRESSURE: 894500 740.088 62.4467 109.981 -35.729 789.008 86.4901 -17.7934 18.6038 -658.077 PRESSAVG: 894500 706.921 -1.20289 17.9882 -1.20289 466.351 105.768 40.7892 107.267 -1187.88 GPRESSAVG: 894500 715.147 -4.09502 19.2796 6.31038 467.19 93.8447 39.0403 107.631 -1201.23 ENERGY: 894500 6348.6971 12205.9646 5051.1413 239.9345 -113679.2422 1315.9485 3.6418 0.0000 35445.4234 -53068.4909 310.5508 -88513.9143 -52885.6354 309.7429 -12038.1026 290.3398 454856.3371 -4.8682 -6.2995 SMD 894600 -15.6342 -8.92323 -3.35762 0 0 -73.0847 PRESSURE: 894600 -12024.8 -305.159 -150.652 -305.159 -12111.2 -27.7034 -126.905 -37.7182 -13435.8 GPRESSURE: 894600 462.664 -344.448 -11.73 -373.373 320.922 55.381 -103.791 -2.65509 -1310.71 PRESSAVG: 894600 671.679 -29.8364 34.4975 -29.8364 607.24 57.0327 59.5432 52.9222 -1276.32 GPRESSAVG: 894600 669.837 -28.7896 24.5904 -46.8708 596.798 66.4395 70.7154 48.505 -1271.62 ENERGY: 894600 6476.8820 12195.9304 5001.3180 246.1480 -113321.2972 1045.6450 2.7047 0.0000 35372.7109 -52979.9582 309.9137 -88352.6691 -52795.1130 309.6273 -12523.9156 -175.7095 456328.7232 0.8654 -1.6625 SMD 894700 -15.3577 -9.18727 -3.64941 0 -0 27.9338 PRESSURE: 894700 -11517.8 -46.5192 -206.293 -46.5192 -11020.1 -134.121 -183.936 -138.782 -13064.5 GPRESSURE: 894700 804.619 -5.52861 -130.453 -35.5237 830.652 -103.598 -276.377 7.30525 -1147.51 PRESSAVG: 894700 623.999 -39.9115 -70.182 -39.9115 666.579 -95.8977 -44.8319 -102.694 -1232.55 GPRESSAVG: 894700 620.081 -36.7269 -72.6023 -37.2996 667.487 -101.633 -47.4957 -87.3876 -1230.18 ENERGY: 894700 6292.2357 12288.0386 4987.3579 239.2690 -113561.4875 1381.0274 4.3319 0.0000 35456.8766 -52912.3504 310.6511 -88369.2270 -52714.3537 309.5511 -11867.4763 162.5868 455494.2860 19.3429 19.1294 SMD 894800 -14.9973 -10.075 -3.49528 0 0 -25.9586 PRESSURE: 894800 -11370.9 -132.326 -32.6919 -132.326 -11035.7 -91.3757 -11.0888 -102.741 -12881 GPRESSURE: 894800 932.874 -138.647 62.5723 -96.738 600.919 -41.9239 -70.5322 -42.7725 -828.848 PRESSAVG: 894800 724.137 17.7083 10.5836 17.7083 488.037 -70.6625 32.0379 -78.5267 -1235.4 GPRESSAVG: 894800 728.783 7.88896 13.7483 26.5186 489.867 -63.6025 17.9525 -88.2124 -1238.1 ENERGY: 894800 6366.8662 12315.6794 4997.0914 234.2203 -113519.9092 1363.2294 5.7168 0.0000 35333.4683 -52903.6375 309.5699 -88237.1058 -52714.5686 309.8497 -11762.5377 234.9818 455334.3481 -7.7431 -6.4822 SMD 894900 -14.4648 -9.57542 -3.65148 0 -0 27.9576 PRESSURE: 894900 -11703.5 4.94833 239.428 4.94833 -11486.5 42.9234 255.603 24.7941 -13168.2 GPRESSURE: 894900 621.404 -73.2037 183.646 -176.498 781.085 159.18 199.934 52.9881 -1007.33 PRESSAVG: 894900 689.021 -18.7024 -14.3963 -18.7024 461.932 33.247 4.15349 18.705 -1183.5 GPRESSAVG: 894900 682.924 -12.014 -21.9726 -24.0634 461.045 31.5884 15.8201 27.6655 -1176.52 ENERGY: 894900 6403.4774 12284.4117 5045.0268 241.8450 -113655.1794 1500.5869 3.2858 0.0000 35251.7938 -52924.7520 308.8543 -88176.5459 -52739.5856 309.6187 -12119.4161 131.7206 456038.5318 -10.8490 -10.8488 SMD 895000 -14.6489 -9.85926 -3.5076 0 0 -22.3727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 895000 -11422.1 -55.5531 222.929 -55.5531 -11314.2 227.923 239.942 210.359 -12869.3 GPRESSURE: 895000 840.468 -189.118 118.837 -43.0329 727.139 233.217 -78.3265 63.1863 -938.921 PRESSAVG: 895000 684.703 -48.1993 88.0505 -48.1993 499.127 -15.0928 103.026 -33.1627 -1119.53 GPRESSAVG: 895000 687.576 -48.5183 96.0898 -58.4053 501.152 -28.9789 106.066 -37.9691 -1124.68 TIMING: 895000 CPU: 20423.9, 0.0227808/step Wall: 20423.9, 0.0227808/step, 32.3044 hours remaining, 176.097656 MB of memory 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 6373.3142 12231.7601 5010.9854 231.5332 -112871.9056 1094.1789 2.8098 0.0000 34945.3895 -52981.9344 306.1698 -87927.3240 -52794.3610 309.0607 -11868.5397 209.5618 456237.8182 21.4348 21.3487 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 -14.8712 -9.83293 -3.53523 0 0 -13.1217 PRESSURE: 895100 -11230.5 114.591 -47.5799 114.591 -11557.3 334.264 -35.4581 329.56 -13085.1 GPRESSURE: 895100 880.901 50.788 -143.896 94.2917 575.595 144.04 -122.955 -66.9047 -1073.33 PRESSAVG: 895100 589.43 -83.9411 96.4745 -83.9411 435.98 -70.4611 109.012 -81.8404 -1074.85 GPRESSAVG: 895100 591.025 -85.471 99.9995 -72.1587 432.578 -81.1066 113.988 -90.0809 -1079.44 ENERGY: 895100 6350.8149 12257.2486 5056.0561 233.1815 -112914.6561 1002.1752 1.6871 0.0000 35015.1396 -52998.3531 306.7809 -88013.4927 -52815.5611 308.1093 -11957.6169 127.7224 455481.9270 -16.4802 -18.6131 SMD 895200 -14.9863 -9.74279 -3.20555 0 0 -127.999 PRESSURE: 895200 -11010.1 -189.607 -163.153 -189.607 -11563.5 207.284 -146.761 206.96 -13393.7 GPRESSURE: 895200 791.222 -118.812 67.3199 69.1463 476.469 260.747 -282.815 85.7373 -1314.96 PRESSAVG: 895200 756.812 -101.331 4.58156 -101.331 451.009 14.3022 18.5616 10.0262 -1239.16 GPRESSAVG: 895200 754.076 -99.7828 1.93855 -105.898 455.886 32.9608 5.70226 11.425 -1235.45 ENERGY: 895200 6372.6670 12243.9821 4997.1659 263.0249 -113068.8758 980.4463 1.5984 0.0000 35194.4855 -53015.5056 308.3522 -88209.9912 -52824.3665 308.8621 -11989.0802 -15.7565 455676.4904 -10.4479 -8.4972 SMD 895300 -14.8146 -9.19168 -2.97131 0 0 -209.72 PRESSURE: 895300 -11268.6 29.0072 -97.8404 29.0072 -11189.8 -197.469 -85.286 -201.914 -13529.6 GPRESSURE: 895300 697.002 45.1779 -62.4032 0.336451 598.338 -198.419 -5.40133 -133.73 -1371.44 PRESSAVG: 895300 742.047 -116.962 -15.8737 -116.962 439.083 14.3952 -1.44148 15.4108 -1222.57 GPRESSAVG: 895300 736.379 -120.149 -17.9533 -115.809 440.378 12.5563 9.84356 18.1928 -1213.97 ENERGY: 895300 6408.7427 12165.8330 5009.4480 246.9294 -113262.1725 1225.8262 0.7600 0.0000 35241.9443 -52962.6890 308.7680 -88204.6333 -52776.1299 309.5424 -11996.0116 -25.3661 455360.9200 -13.8141 -12.4044 SMD 895400 -14.905 -9.57104 -3.23967 0 0 -116.84 PRESSURE: 895400 -11013 -124.254 -224.102 -124.254 -11647 -277.811 -208.183 -287.143 -13805 GPRESSURE: 895400 744.492 -154.535 -97.5354 -82.7843 442.396 -120.019 -94.3002 -292.325 -1465.3 PRESSAVG: 895400 882.389 -53.5896 -17.4823 -53.5896 414.609 -102.602 -6.14427 -108.203 -1277.84 GPRESSAVG: 895400 880.155 -53.1628 -15.0033 -53.5788 420.71 -88.8582 -15.7209 -108.897 -1276.73 ENERGY: 895400 6521.8792 12280.4442 5016.4154 249.7025 -112950.2605 868.3343 1.7502 0.0000 35064.8460 -52946.8887 307.2164 -88011.7347 -52766.7065 309.2894 -12154.9909 -92.8052 456089.6876 6.3868 8.0444 SMD 895500 -15.2153 -9.65048 -3.75367 0 -0 61.3726 PRESSURE: 895500 -11802 -412.324 -26.9167 -412.324 -11875.9 -313.82 -11.8811 -324.491 -13571.5 GPRESSURE: 895500 626.154 -346.398 30.0535 -423.301 325.291 -119.815 302.501 -184.731 -1249.08 PRESSAVG: 895500 712.487 -129.391 29.5567 -129.391 493.329 -110.357 41.9795 -118.888 -1183.65 GPRESSAVG: 895500 727.974 -132.009 32.9377 -114.778 495.81 -115.948 50.2525 -122.46 -1195.43 ENERGY: 895500 6403.5541 12250.0856 4981.6278 262.6786 -113399.1211 1168.3598 1.9761 0.0000 35411.0732 -52919.7660 310.2498 -88330.8392 -52736.4185 309.5817 -12416.4663 -99.2119 454712.6132 7.3885 9.4519 SMD 895600 -15.0931 -9.82455 -3.84077 0 -0 91.2861 PRESSURE: 895600 -11819.9 171.51 -215.884 171.51 -11609.7 -380.37 -198.659 -397.628 -13832.9 GPRESSURE: 895600 561.867 26.3607 -102.547 30.9869 668.007 -114.342 16.9848 79.3497 -1587.02 PRESSAVG: 895600 723.293 -144.983 -16.9795 -144.983 506.68 -105.566 -0.909228 -119.125 -1202.43 GPRESSAVG: 895600 721.957 -145.465 -23.0486 -149.503 497.013 -105.313 -1.30983 -118.25 -1196 ENERGY: 895600 6506.7532 12370.0107 5017.5396 259.1064 -113100.9068 1063.8891 3.1620 0.0000 35014.1708 -52866.2750 306.7724 -87880.4458 -52689.0640 310.1657 -12420.8350 -119.0499 454799.0860 9.1814 7.6560 SMD 895700 -15.5369 -9.49681 -3.52541 0 0 -18.6175 PRESSURE: 895700 -12014.2 -20.3838 105.883 -20.3838 -12327.8 64.7659 118.702 54.7612 -13337.6 GPRESSURE: 895700 294.985 21.4141 128.435 -187.541 320.026 116.756 -15.9428 222.193 -1212.62 PRESSAVG: 895700 562.769 -68.1037 -5.10133 -68.1037 643.283 -4.74637 11.0577 -16.1429 -1198.21 GPRESSAVG: 895700 549.873 -70.4363 0.840833 -79.2662 650.223 -4.4345 1.43474 -17.679 -1199.34 ENERGY: 895700 6478.3968 12361.2239 5024.7040 270.2805 -112963.2515 830.3447 1.4690 0.0000 35136.0656 -52860.7670 307.8404 -87996.8326 -52679.1015 309.8047 -12559.8750 -199.2028 455676.3167 2.6151 0.2523 SMD 895800 -15.3114 -9.12889 -3.04576 0 0 -185.592 PRESSURE: 895800 -11749.8 -416.327 278.921 -416.327 -11968.3 -129.434 303.197 -128.609 -13477.6 GPRESSURE: 895800 587.474 -193.881 374.705 -131.924 564.506 -262.135 276.326 -268.725 -1270.39 PRESSAVG: 895800 612.367 -202.698 108.296 -202.698 516.855 -31.0741 125.943 -37.9808 -1158.96 GPRESSAVG: 895800 622.296 -200.172 94.6756 -186.038 516.083 -34.8353 139.386 -35.9498 -1160.07 ENERGY: 895800 6318.8055 12297.6557 5027.2174 260.6023 -113276.1407 1159.9358 2.4310 0.0000 35303.0986 -52906.3944 309.3038 -88209.4930 -52718.3494 308.9138 -12398.5474 -39.4704 455681.7194 -9.9112 -7.2312 SMD 895900 -14.952 -9.33688 -3.54644 0 0 -12.0058 PRESSURE: 895900 -11473.7 -419.238 -407.649 -419.238 -11625.2 -185.932 -392.611 -187.8 -13148.2 GPRESSURE: 895900 654.454 -334.159 -136.545 -129.175 692.211 22.3428 -84.6625 -48.7456 -1161.1 PRESSAVG: 895900 704.191 -186.027 -25.0762 -186.027 610.837 -108.917 -4.4351 -111.175 -1270.03 GPRESSAVG: 895900 691.73 -177.664 -18.1413 -199.834 602.58 -117.39 -11.3919 -97.0052 -1268.87 ENERGY: 895900 6371.6527 12252.1080 5109.2826 256.1113 -113185.8056 1112.4130 1.7346 0.0000 35164.5578 -52917.9458 308.0900 -88082.5035 -52739.3904 309.4819 -12082.3368 61.8557 455512.4498 14.9995 8.4809 SMD 896000 -15.3984 -9.50565 -4.04414 0 -0 160.544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 896000 -11245.1 9.0277 70.0069 9.0277 -11236.6 -424.699 83.395 -430.844 -13331.9 GPRESSURE: 896000 898.3 -95.7687 228.723 -186.442 560.416 -135.966 365.385 -199.158 -1302.45 PRESSAVG: 896000 655.933 -242.032 94.8001 -242.032 492.376 -260.036 107.464 -264.738 -1213.9 GPRESSAVG: 896000 658.544 -257.558 104.961 -242.426 494.796 -254.343 101.055 -268.474 -1217.94 TIMING: 896000 CPU: 20446.7, 0.0228416/step Wall: 20446.7, 0.0228416/step, 32.3844 hours remaining, 176.097656 MB of memory 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 6308.1156 12259.6273 5015.9163 269.7856 -113054.1707 1113.0624 1.4108 0.0000 35210.3744 -52875.8781 308.4914 -88086.2525 -52693.1985 308.7941 -11937.8334 52.0903 455542.0297 -21.8649 -21.5330 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 -15.529 -9.31775 -4.05873 0 -0 165.267 PRESSURE: 896100 -11552.2 -279.691 -144.185 -279.691 -10926.9 -592.194 -123.675 -598.506 -13698.8 GPRESSURE: 896100 333.791 -245.332 -8.60021 -149.713 905.429 -323.61 -122.707 -370.81 -1604.96 PRESSAVG: 896100 729.888 -186.036 62.8793 -186.036 526.357 -156.977 78.5306 -163.327 -1321.56 GPRESSAVG: 896100 727.372 -179.353 44.6963 -200.825 523.061 -158.098 87.4027 -173.121 -1313.12 ENERGY: 896100 6309.3233 12235.7025 4993.7155 266.6866 -113277.9727 1187.1514 2.1429 0.0000 35386.1422 -52897.1083 310.0314 -88283.2505 -52703.8099 309.5930 -12059.2846 -121.9125 455302.8356 -21.7725 -20.8954 SMD 896200 -15.513 -9.33893 -3.14857 0 0 -151.267 PRESSURE: 896200 -11939.6 -286.176 -67.6302 -286.176 -11493.5 40.3321 -47.4699 31.2948 -13204.6 GPRESSURE: 896200 177.85 -119.488 213.559 -135.07 398.73 -27.0833 54.2139 6.23584 -1271.33 PRESSAVG: 896200 679.834 -170.301 20.026 -170.301 571.949 -159.626 40.8708 -171.393 -1287.39 GPRESSAVG: 896200 687.526 -160.69 25.5349 -160.371 579.753 -151.061 35.1889 -169.727 -1292.47 ENERGY: 896200 6428.7991 12287.3939 5018.9679 247.8510 -113181.9313 1155.0171 2.1000 0.0000 35094.8472 -52946.9548 307.4792 -88041.8021 -52763.0466 309.0272 -12212.5504 -231.5835 456386.7923 -11.8696 -8.3963 LDB: ============= START OF LOAD BALANCING ============== 20459.9 LDB: ============== END OF LOAD BALANCING =============== 20459.9 SMD 896300 -15.5181 -9.32293 -3.24858 0 0 -116.87 PRESSURE: 896300 -12301.3 -388.631 -365.816 -388.631 -11489.1 225.764 -350.44 218.079 -13277.3 GPRESSURE: 896300 199.64 -145.708 -188.478 -266.285 564.008 233.424 -201.502 280.885 -1498.43 PRESSAVG: 896300 686.603 -157.672 74.3986 -157.672 595.303 -117.914 92.5333 -127.764 -1272.38 GPRESSAVG: 896300 697.84 -158.532 74.4892 -152.513 597.128 -120.268 93.2754 -125.611 -1267.1 ENERGY: 896300 6328.4197 12216.2699 4944.0654 247.2700 -113235.9389 1253.3188 2.6964 0.0000 35280.9884 -52962.9103 309.1101 -88243.8987 -52779.6170 308.8218 -12355.8847 -244.9261 456039.7406 3.1760 9.2886 LDB: ============= START OF LOAD BALANCING ============== 20462.2 LDB: TIME 20462.2 LOAD: AVG 1.56712 MAX 1.60993 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28865 LDB: TIME 20462.2 LOAD: AVG 1.56712 MAX 1.60993 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28865 LDB: ============== END OF LOAD BALANCING =============== 20462.2 SMD 896400 -15.3049 -9.11891 -3.66145 0 -0 26.2127 PRESSURE: 896400 -11587.3 -52.9696 -284.261 -52.9696 -12073.1 -21.1242 -274.107 -37.2671 -12816.7 GPRESSURE: 896400 917.074 -71.974 -26.5445 133.02 560.721 200.464 -277.678 92.4375 -1026.12 PRESSAVG: 896400 659.8 -71.0005 37.1878 -71.0005 551.853 -85.4319 49.6237 -93.0015 -1217.95 GPRESSAVG: 896400 649.598 -78.8597 44.9159 -69.8866 553.883 -86.2685 48.0678 -84.5723 -1215.26 ENERGY: 896400 6393.4034 12098.1357 4954.1291 250.8568 -113123.6642 1037.6645 2.0607 0.0000 35296.1253 -53091.2886 309.2427 -88387.4140 -52904.0800 308.5855 -12159.0223 150.5580 454991.9928 -2.1006 -3.9252 SMD 896500 -15.0109 -9.69241 -3.80088 0 -0 74.3014 PRESSURE: 896500 -11795.2 -246.48 23.088 -246.48 -11861.4 -286.097 31.3784 -300.424 -13416.7 GPRESSURE: 896500 788.186 -295.168 -129.384 -66.7313 849.727 -175.232 -83.6155 -121.73 -1090.47 PRESSAVG: 896500 666.306 -105.829 -22.2236 -105.829 553.077 -56.6489 -11.9266 -71.7714 -1290.6 GPRESSAVG: 896500 659.557 -103.912 -25.5015 -110.288 546.593 -53.251 -11.8371 -78.5089 -1287.27 ENERGY: 896500 6414.0068 12226.8956 4975.9536 233.7812 -113477.2992 1406.6540 2.4263 0.0000 35175.5491 -53042.0325 308.1863 -88217.5816 -52861.0086 308.2068 -12357.7937 182.4800 454288.9647 -23.7380 -27.0398 SMD 896600 -14.9344 -9.95062 -3.56205 0 0 -9.0135 PRESSURE: 896600 -11530.7 -150.579 -502.191 -150.579 -11863.4 -292.728 -493.684 -303.582 -13048.4 GPRESSURE: 896600 897.672 -38.6934 -565.991 -118.86 578.628 -152.515 -572.95 -55.4469 -979.998 PRESSAVG: 896600 621.016 -92.8499 -88.9076 -92.8499 599.96 -111.134 -82.5283 -123.163 -1219.32 GPRESSAVG: 896600 622.673 -89.2924 -94.18 -104.847 600.754 -110.874 -77.7138 -129.394 -1234.22 ENERGY: 896600 6366.0816 12216.4180 4952.5028 246.8997 -113330.1235 1275.4203 3.0786 0.0000 35152.3071 -53117.4153 307.9827 -88269.7225 -52930.5800 308.7442 -12147.4830 165.4341 454771.2319 0.5522 -3.5968 SMD 896700 -14.9197 -9.03722 -3.45661 0 0 -45.9925 PRESSURE: 896700 -11456 -333.495 -38.4148 -333.495 -12019.7 -519.484 -28.3634 -533.906 -13408.5 GPRESSURE: 896700 451.126 -99.932 -58.1562 -333.197 158.419 -317.243 -178.571 -311.561 -1411.86 PRESSAVG: 896700 592.654 -170.895 26.8562 -170.895 598.419 -210.941 35.6961 -224.336 -1217.63 GPRESSAVG: 896700 594.19 -179.828 35.5618 -161.353 598.907 -208.276 34.2491 -219.125 -1214.71 ENERGY: 896700 6371.8989 12230.2130 4954.6726 241.0878 -113069.5730 1058.2387 2.5618 0.0000 35038.7441 -53172.1560 306.9877 -88210.9001 -52990.8721 308.2881 -12294.7765 -267.4370 455140.6275 -8.8513 -7.2047 SMD 896800 -15.182 -9.50761 -3.30638 0 0 -98.5292 PRESSURE: 896800 -11108 -358.356 -51.2354 -358.356 -11943 -405.824 -36.9167 -409.689 -13238.6 GPRESSURE: 896800 838.974 -200.882 -83.5491 -167.808 424.588 -246.68 -166.274 -225.094 -1051.87 PRESSAVG: 896800 661.047 -165.538 46.041 -165.538 621.675 -218.332 58.4699 -228.282 -1265.32 GPRESSAVG: 896800 661.944 -163.096 35.5447 -154.149 620.548 -219.547 52.394 -236.966 -1261.23 ENERGY: 896800 6376.2239 12208.5625 4979.0020 243.4467 -113430.2526 1250.1604 2.5035 0.0000 35238.5029 -53131.8509 308.7378 -88370.3537 -52949.2075 307.3074 -12096.5269 70.5625 454409.3975 5.7992 7.0890 SMD 896900 -15.5094 -9.94295 -3.55422 0 0 -12.7766 PRESSURE: 896900 -11499.2 21.3341 -251.618 21.3341 -11834.2 -483.32 -238.94 -485.578 -14033 GPRESSURE: 896900 869.074 127.746 -241.1 -132.496 719.13 -329.063 -173.531 -231.614 -1583.44 PRESSAVG: 896900 825.963 -179.113 65.8602 -179.113 568.749 -261.916 80.1135 -266.469 -1308.79 GPRESSAVG: 896900 836.981 -173.943 79.9628 -181.119 573.555 -257.534 79.2147 -266.41 -1305.93 ENERGY: 896900 6476.0347 12133.8054 4993.8339 245.6261 -113373.0954 1166.1964 2.5108 0.0000 35181.0068 -53174.0812 308.2341 -88355.0881 -52987.1146 309.3348 -12455.4446 1.5886 453779.2467 28.6414 34.8678 SMD 897000 -15.1023 -9.69466 -3.58233 0 0 -3.35805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 897000 -11579.9 -235.389 13.9991 -235.389 -11853.9 -189.738 32.1631 -179.179 -13693.3 GPRESSURE: 897000 653.919 -175.384 45.33 -2.91048 796.412 -331.81 -205.321 -37.2241 -1607.31 PRESSAVG: 897000 629.365 -107.928 136.66 -107.928 690.76 -187.108 152.244 -185.096 -1317.93 GPRESSAVG: 897000 630.921 -111.346 139.95 -122.669 691.434 -193.224 145.513 -178.756 -1319.36 TIMING: 897000 CPU: 20469.5, 0.0227891/step Wall: 20469.5, 0.0227891/step, 32.3035 hours remaining, 176.097656 MB of memory 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 6381.3829 12301.1890 4995.5278 239.3427 -113795.4826 1333.5822 4.4090 0.0000 35305.6972 -53234.3519 309.3266 -88540.0491 -53051.7464 308.2074 -12375.6906 -52.3255 453221.2792 0.7308 0.9970 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 -14.8538 -9.0322 -3.56264 0 0 -10.5483 PRESSURE: 897100 -11482.2 -527.821 322.172 -527.821 -11749.4 -102.905 346.761 -101.093 -13364.8 GPRESSURE: 897100 916.029 -329.7 192.245 -260.996 882.129 -7.6861 249.593 -183.346 -1073.12 PRESSAVG: 897100 722.752 -77.1931 129.484 -77.1931 684.476 -100.832 149.935 -97.2982 -1403.63 GPRESSAVG: 897100 720.634 -73.4233 117 -71.7437 686.57 -103.681 166.951 -99.4114 -1404.54 ENERGY: 897100 6311.3881 12253.2213 5040.4770 256.2310 -113393.6787 1115.2559 4.0927 0.0000 35275.7122 -53137.3004 309.0639 -88413.0127 -52949.5382 309.4248 -12198.8134 241.6796 453144.4860 1.1978 0.8887 SMD 897200 -15.5063 -9.28632 -3.21237 0 0 -132.576 PRESSURE: 897200 -12395.3 -20.0506 258.674 -20.0506 -11944.5 -358.569 283.891 -364.801 -13661.7 GPRESSURE: 897200 204.806 165.7 274.664 -120.628 605.337 -297.752 79.1618 -313.691 -1456.02 PRESSAVG: 897200 649.48 -146.183 133.913 -146.183 694.746 -162.159 158.546 -167.342 -1315.52 GPRESSAVG: 897200 646.908 -151.82 139.995 -135.643 680.17 -170.977 162.603 -153.612 -1315.23 ENERGY: 897200 6329.1710 12246.2225 5037.5028 258.1823 -113447.1312 1282.4311 3.9737 0.0000 35193.8875 -53095.7603 308.3470 -88289.6479 -52906.1923 309.5313 -12667.1789 -215.2924 453935.5933 9.5703 3.9480 SMD 897300 -15.1724 -8.97122 -3.18939 0 0 -140.907 PRESSURE: 897300 -11667.8 -204.024 414.978 -204.024 -11501.5 136.368 431.409 130.138 -13207.4 GPRESSURE: 897300 732.986 -78.375 405.44 -81.0407 783.026 -85.1656 315.975 -57.4108 -1062.34 PRESSAVG: 897300 687.306 -79.8967 104.986 -79.8967 642.38 -89.9304 127.25 -95.2312 -1429.38 GPRESSAVG: 897300 679.265 -76.7581 98.4086 -89.4335 651.983 -87.2678 113.664 -97.5157 -1439.07 ENERGY: 897300 6334.8694 12217.7843 5007.5359 255.8580 -113325.1333 1283.5360 3.3257 0.0000 35161.2441 -53060.9799 308.0610 -88222.2240 -52874.4973 309.0896 -12125.5683 151.2246 454090.8460 -33.2307 -35.9401 SMD 897400 -14.9281 -9.39353 -3.29741 0 0 -103.729 PRESSURE: 897400 -12323.2 -250.106 -159.436 -250.106 -11493.6 53.2292 -136.645 57.765 -13682.1 GPRESSURE: 897400 208.069 -115.195 -9.83534 -155.255 344.145 -126.547 104.712 -5.31927 -1530.3 PRESSAVG: 897400 736.27 -147.712 98.4169 -147.712 773.47 -22.4212 116.691 -23.8405 -1477.6 GPRESSAVG: 897400 744.792 -150.409 102.784 -146.216 757.489 -19.8974 131.182 -26.6734 -1469.58 ENERGY: 897400 6452.6266 12321.4922 5019.3889 259.9588 -113218.7067 1068.0341 2.9327 0.0000 35187.6551 -52906.6182 308.2923 -88094.2733 -52728.5307 309.9839 -12499.6625 -326.0294 453959.4204 10.7123 10.9009 SMD 897500 -15.0084 -9.41758 -3.81333 0 -0 75.1518 PRESSURE: 897500 -12083.6 -150.293 245.971 -150.293 -11742.6 77.7112 270.285 76.6803 -13323.7 GPRESSURE: 897500 413.97 59.5786 242.246 184.454 691.545 -57.7008 293.061 -55.5841 -1102.74 PRESSAVG: 897500 583.846 -79.0211 91.4761 -79.0211 741.357 -73.3609 116.121 -70.4745 -1386.47 GPRESSAVG: 897500 583.079 -68.1192 83.0673 -74.715 758.972 -65.1786 117.202 -74.9186 -1388.45 ENERGY: 897500 6365.4429 12248.0715 5049.6217 245.3293 -113273.0064 1096.4017 3.0111 0.0000 35413.3444 -52851.7839 310.2697 -88265.1282 -52664.0243 309.8542 -12383.2938 0.9245 453784.4137 -20.4237 -15.4659 SMD 897600 -15.1853 -8.94001 -3.8857 0 -0 99.9468 PRESSURE: 897600 -12212.5 -121.239 140.854 -121.239 -11916 -124.898 162.59 -133.744 -13861.2 GPRESSURE: 897600 476.142 -55.7039 247.382 17.2846 400.12 -212.235 178.586 -56.2496 -1730.87 PRESSAVG: 897600 595.25 -7.6217 85.901 -7.6217 722.732 -40.194 109.641 -44.4363 -1284.96 GPRESSAVG: 897600 589.738 -25.3195 84.9207 -10.804 723.207 -40.4865 101.16 -38.6214 -1290.63 ENERGY: 897600 6422.2688 12416.8220 5081.7503 259.7796 -112927.8544 850.0204 2.9023 0.0000 35073.5378 -52820.7731 307.2925 -87894.3108 -52637.1464 309.3281 -12663.2473 -284.8697 455268.4174 11.0065 7.4380 SMD 897700 -15.4326 -9.33079 -3.36102 0 0 -82.6722 PRESSURE: 897700 -11882.7 277.713 334.279 277.713 -11400.9 -158.92 360.99 -168.715 -13016.5 GPRESSURE: 897700 789.918 70.1506 214.158 149.161 645.164 -139.846 280.438 -335.338 -1041.98 PRESSAVG: 897700 626.133 3.7393 98.7711 3.7393 602.956 -83.3386 122.167 -92.1692 -1224.11 GPRESSAVG: 897700 623.679 1.64197 101.078 -10.3094 603.938 -85.3136 126.696 -99.5848 -1226.89 ENERGY: 897700 6403.9868 12272.3082 5029.4670 253.9092 -113160.1045 1338.6665 3.4500 0.0000 34994.9484 -52863.3684 306.6040 -87858.3168 -52679.0203 308.6860 -12100.0325 131.0338 455554.3898 1.6612 0.2409 SMD 897800 -15.1115 -9.08081 -2.81181 0 0 -273.812 PRESSURE: 897800 -11592.4 -249.895 192.686 -249.895 -11699.5 -321.91 218.533 -331.844 -12848.1 GPRESSURE: 897800 677.626 -351.468 -13.4869 -206.682 360.105 -216.189 174.28 -165.424 -874.48 PRESSAVG: 897800 639.304 -109.04 34.1316 -109.04 598.265 -115.482 61.3963 -125.034 -1188.65 GPRESSAVG: 897800 638.384 -94.833 45.3672 -102.862 587.495 -101.149 61.7531 -122.947 -1180.75 ENERGY: 897800 6312.1597 12311.4383 5075.6340 246.0073 -113211.5017 1189.0243 3.0021 0.0000 35099.2343 -52975.0016 307.5177 -88074.2359 -52789.1558 308.1606 -12046.6959 54.4168 455409.8400 16.3072 15.0419 SMD 897900 -14.6111 -9.18662 -2.84422 0 0 -262.901 PRESSURE: 897900 -11406 143.062 -357.336 143.062 -11398.8 -192.594 -333.132 -197.613 -13200 GPRESSURE: 897900 611.092 -94.5429 -222.98 -55.559 542.994 -162.703 -252.603 -88.986 -1079.96 PRESSAVG: 897900 680.563 -57.923 -9.81033 -57.923 536.22 -64.7981 16.7313 -74.6888 -1224.34 GPRESSAVG: 897900 678.231 -63.0352 -20.2527 -57.26 539.106 -77.6309 15.8724 -71.1748 -1227.46 ENERGY: 897900 6276.7389 12286.3270 4987.8332 234.7839 -113263.9517 1244.8012 2.7766 0.0000 35263.6744 -52967.0164 308.9584 -88230.6908 -52777.1832 309.6573 -12001.6301 24.7082 454880.2209 -2.5200 -3.3756 SMD 898000 -14.3881 -9.11278 -3.41449 0 0 -65.1396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 898000 -11699.5 -110.924 -268.262 -110.924 -11068.3 219.697 -243.46 218.106 -13599.7 GPRESSURE: 898000 350.414 -258.556 -285.066 -167.961 486.802 144.239 34.1233 180.646 -1508.88 PRESSAVG: 898000 592.183 -12.1325 -30.5061 -12.1325 670.715 -43.0588 -5.91742 -46.1052 -1299.99 GPRESSAVG: 898000 593.14 -11.2187 -31.1388 -10.8814 669.797 -50.0822 -9.96317 -52.692 -1297.31 TIMING: 898000 CPU: 20492.3, 0.0228075/step Wall: 20492.3, 0.0228075/step, 32.3233 hours remaining, 176.097656 MB of memory 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 6392.3288 12222.1886 5040.6515 252.5369 -113349.2092 1099.4443 2.7043 0.0000 35278.0689 -53061.2858 309.0845 -88339.3547 -52874.3095 308.6960 -12122.4787 -223.8879 455165.3805 -12.3644 -11.4587 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 -14.7759 -9.19142 -3.99106 0 -0 134.81 PRESSURE: 898100 -11282.1 -42.146 -238.055 -42.146 -11209.6 228.997 -216.004 208.001 -13391.9 GPRESSURE: 898100 601.541 -176.305 -31.4091 -233.356 777.265 231.482 -112.532 88.8348 -1202.37 PRESSAVG: 898100 578.826 -54.0109 -2.43041 -54.0109 639.561 44.1784 21.0435 32.1855 -1251.63 GPRESSAVG: 898100 586.331 -45.9551 -6.8933 -51.5453 644.309 52.0113 32.0983 39.1629 -1246.02 ENERGY: 898100 6411.7977 12253.9544 5021.3165 269.5507 -113410.5225 1256.7711 3.8682 0.0000 35097.5355 -53095.7284 307.5028 -88193.2639 -52916.6980 308.3073 -11961.2214 58.8127 454894.8095 -11.0824 -5.1270 SMD 898200 -15.2754 -9.114 -3.7394 0 -0 47.0357 PRESSURE: 898200 -11653.9 233.56 230.384 233.56 -11533.1 -86.7893 250.753 -105.229 -13351 GPRESSURE: 898200 845.247 62.1867 237.454 -44.4496 605.967 76.6296 161.568 24.6002 -1286.92 PRESSAVG: 898200 638.752 -66.3813 -5.59554 -66.3813 703.068 -190.332 17.6934 -208.691 -1308.35 GPRESSAVG: 898200 638.393 -75.1682 -1.60767 -55.3485 711.167 -193.663 13.2511 -211.117 -1311.31 ENERGY: 898200 6349.9790 12194.2346 5047.0381 259.6998 -113442.6082 1329.4153 2.6106 0.0000 35165.1609 -53094.4699 308.0953 -88259.6308 -52909.1696 308.0395 -12179.3211 54.7638 454845.7510 11.1561 12.7503 SMD 898300 -15.2939 -9.25694 -3.18301 0 0 -146.598 PRESSURE: 898300 -11638.2 173.58 7.31508 173.58 -11429.2 -323.886 31.8458 -335.523 -13149 GPRESSURE: 898300 1123.34 141.128 -79.6069 -39.3885 907.438 -229.967 60.4571 -128.257 -1044.85 PRESSAVG: 898300 549.335 -60.0864 -27.6584 -60.0864 700.93 -104.117 -7.16885 -121.007 -1265.49 GPRESSAVG: 898300 552.323 -60.0193 -26.9745 -67.7056 699.375 -100.535 -10.3122 -132.398 -1261.6 ENERGY: 898300 6367.8388 12372.6021 5067.1990 246.7725 -113482.5010 1186.9446 2.2237 0.0000 35225.6870 -53013.2332 308.6256 -88238.9202 -52830.7601 309.5797 -12072.1315 328.6435 454952.1657 -5.0750 -3.2998 SMD 898400 -15.1239 -8.99156 -3.24043 0 0 -126.996 PRESSURE: 898400 -11861.7 137.128 459.9 137.128 -11919.6 -261.824 482.181 -258.99 -13769.1 GPRESSURE: 898400 668.283 256.599 299.19 91.9461 739.054 -260.187 340.265 -179.924 -1583.88 PRESSAVG: 898400 640.294 18.2946 39.0692 18.2946 756.197 -106.014 64.6717 -109.03 -1266.3 GPRESSAVG: 898400 635.257 21.023 41.8441 7.64551 755.45 -110.818 72.2433 -102.673 -1274.23 ENERGY: 898400 6468.4633 12129.9204 5017.4977 257.1693 -113414.0162 1113.4471 2.4019 0.0000 35346.4133 -53078.7033 309.6833 -88425.1166 -52895.5953 309.3424 -12516.8140 -58.8487 453931.6552 43.3979 38.8272 SMD 898500 -15.3375 -9.1253 -3.83204 0 -0 78.1781 PRESSURE: 898500 -11294.2 -355.024 -210.89 -355.024 -11903.4 -411.275 -194.925 -406.6 -13141 GPRESSURE: 898500 945.073 -86.7311 -110.028 -99.0985 578.886 -342.286 -50.2878 -85.0928 -1201.19 PRESSAVG: 898500 606.733 -49.2208 123.616 -49.2208 763.669 -91.7178 141.666 -85.2963 -1358.4 GPRESSAVG: 898500 600.434 -54.2695 129.082 -33.883 755.217 -85.6592 130.552 -84.9106 -1355.54 ENERGY: 898500 6389.9385 12220.2184 5029.2636 232.0069 -113248.0588 1227.8249 2.6615 0.0000 35149.9465 -52996.1985 307.9620 -88146.1450 -52807.0145 309.0236 -12112.8710 107.5894 454539.6470 4.0022 0.0379 SMD 898600 -15.5358 -9.85315 -3.76574 0 -0 54.7977 PRESSURE: 898600 -11846.6 -241.308 169.254 -241.308 -11959.9 -353.365 185.894 -354.904 -13261.1 GPRESSURE: 898600 290.886 -18.9292 31.2628 -0.115681 437.843 -216.461 81.5202 58.3747 -1340.07 PRESSAVG: 898600 708.932 -24.6215 90.2044 -24.6215 605.04 -150.371 107.486 -149.059 -1317.45 GPRESSAVG: 898600 712.732 -19.6617 92.2973 -33.6481 603.885 -147.075 112.414 -155.745 -1316.84 ENERGY: 898600 6379.2261 12222.4450 4979.0270 241.2026 -113209.5565 994.1532 2.0307 0.0000 35271.1945 -53120.2774 309.0243 -88391.4719 -52936.3261 308.4218 -12355.8775 -203.7791 455587.8111 -1.1588 -0.0736 SMD 898700 -15.6469 -9.49994 -3.42945 0 0 -62.3739 PRESSURE: 898700 -11307.7 -98.8917 253.835 -98.8917 -11682 -118.908 270.413 -120.454 -13444.6 GPRESSURE: 898700 476.683 -26.4218 155.641 -89.0991 396.236 -41.0092 212.624 98.4279 -1269.64 PRESSAVG: 898700 585.247 -93.1399 58.3389 -93.1399 688.154 -152.548 74.187 -156.239 -1317.58 GPRESSAVG: 898700 585.552 -94.2992 52.0037 -95.1933 689.061 -162.676 64.6757 -147.831 -1318.15 ENERGY: 898700 6451.6766 12266.9778 5010.1908 260.5711 -113314.1268 1072.6067 2.2796 0.0000 35131.8747 -53117.9495 307.8036 -88249.8243 -52929.1547 309.0013 -12144.7365 -132.2414 455409.3432 -14.7265 -14.5110 SMD 898800 -15.5446 -9.03954 -2.98042 0 0 -218.712 PRESSURE: 898800 -11461 237.732 -158.989 237.732 -11824.3 -230.597 -142.745 -226.168 -14015.3 GPRESSURE: 898800 571.241 377.97 -161.543 337.875 460.872 -28.9399 -34.4708 -43.7232 -1689.49 PRESSAVG: 898800 642.576 -5.75185 136.699 -5.75185 504.544 -140.731 152.058 -135.748 -1174.92 GPRESSAVG: 898800 644.482 1.95055 134.793 -18.4262 507.814 -132.181 154.249 -136.894 -1174.47 ENERGY: 898800 6378.0972 12215.3847 5019.6490 237.1863 -113097.9073 1107.5503 2.0244 0.0000 35046.9725 -53091.0429 307.0598 -88138.0154 -52904.7775 307.7826 -12433.5732 -219.1259 455168.4984 -9.2668 -7.3900 SMD 898900 -15.074 -9.25466 -2.96705 0 0 -223.704 PRESSURE: 898900 -11842.5 -14.7669 71.7781 -14.7669 -11653.8 -379.4 98.0965 -379.953 -13599.7 GPRESSURE: 898900 453.268 73.1228 -69.2818 -83.595 686.807 -207.602 160.419 9.46154 -1702.21 PRESSAVG: 898900 561.236 71.2402 86.8671 71.2402 686.734 -78.2722 107.664 -77.475 -1272.38 GPRESSAVG: 898900 566.109 68.3086 97.761 83.1601 687.301 -78.0905 105.693 -75.9322 -1272.47 ENERGY: 898900 6471.3018 12254.5823 4970.2493 231.4678 -113226.7105 1212.7176 2.8678 0.0000 35015.1116 -53068.4122 306.7806 -88083.5238 -52879.2759 307.8807 -12365.3261 -187.3768 455801.6010 -8.1352 -6.3517 SMD 899000 -14.7725 -9.25953 -3.55511 0 0 -19.7624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 899000 -11597.1 -162.651 -53.9907 -162.651 -10837.3 -66.3492 -31.268 -62.5805 -13308.8 GPRESSURE: 899000 825.366 -266.652 18.4388 -75.3921 1447.14 -152.589 72.8435 51.5589 -1202.42 PRESSAVG: 899000 601.199 -3.82795 120.794 -3.82795 712.014 -75.4103 144.79 -76.9191 -1347.75 GPRESSAVG: 899000 601.726 -12.2285 107.675 5.6758 713.392 -75.1757 152.781 -77.5014 -1344.92 TIMING: 899000 CPU: 20515.1, 0.0227975/step Wall: 20515.1, 0.0227975/step, 32.3027 hours remaining, 176.097656 MB of memory 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 6378.5074 12133.9752 5023.6539 235.1207 -113452.5571 1414.7301 3.4196 0.0000 35392.1471 -52871.0031 310.0840 -88263.1502 -52677.3369 309.2067 -11914.3960 356.6961 454849.2862 -11.5136 -9.9347 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 -14.6951 -9.27803 -3.79258 0 -0 62.3853 PRESSURE: 899100 -12237.9 -104.616 136.429 -104.616 -12218.2 -254.304 146.922 -249.433 -13770.1 GPRESSURE: 899100 414.131 -69.158 -27.6363 -100.055 143.195 -169.265 65.7767 -100.571 -1666.23 PRESSAVG: 899100 584.319 27.1208 55.9672 27.1208 764.481 -128.224 70.6724 -126.268 -1260.09 GPRESSAVG: 899100 582.41 22.4809 69.2659 17.6731 761.218 -128.62 63.6943 -125.263 -1264.18 ENERGY: 899100 6421.7260 12289.0348 4996.0351 279.6603 -112878.0504 987.2278 1.3554 0.0000 35125.0168 -52777.9943 307.7436 -87903.0111 -52590.4904 309.4886 -12742.0818 -369.6341 455703.8171 29.5699 26.4837 SMD 899200 -14.9814 -9.28345 -3.58304 0 0 -10.7549 PRESSURE: 899200 -12152.1 43.5248 -14.2642 43.5248 -11692 -274.76 -3.3382 -268.541 -13588.7 GPRESSURE: 899200 724.985 61.2138 2.56131 78.8709 671.981 -59.7247 156.451 -35.5162 -1277.39 PRESSAVG: 899200 634.498 16.2998 116.25 16.2998 727.676 -150.929 126.398 -143.33 -1362.18 GPRESSAVG: 899200 633.269 22.727 111.535 24.2999 720.698 -161.758 123.857 -140.566 -1362.94 ENERGY: 899200 6415.8219 12277.1382 4969.5723 231.8784 -112986.2534 964.7212 2.0446 0.0000 35327.0953 -52797.9815 309.5140 -88125.0768 -52616.7315 308.7213 -12477.5890 39.8603 455099.9774 -0.0018 -2.9915 SMD 899300 -15.3002 -9.29522 -3.11826 0 0 -172.567 PRESSURE: 899300 -11653.6 268.102 187.472 268.102 -11642.1 -226.451 202.245 -224.134 -13749.8 GPRESSURE: 899300 554.646 153.193 121.039 273.206 564.043 -78.6988 167.602 -137.409 -1479.18 PRESSAVG: 899300 632.279 1.19359 93.7717 1.19359 643.137 -283.567 106.835 -280.117 -1263.08 GPRESSAVG: 899300 632.826 12.588 97.6113 -4.73634 644.781 -272.875 104.532 -281.446 -1278.06 ENERGY: 899300 6440.8943 12278.3775 4981.6447 256.0200 -113019.4473 969.7597 2.7836 0.0000 35320.5121 -52769.4554 309.4564 -88089.9675 -52585.4016 310.1996 -12348.5127 -120.1639 455005.0464 4.1118 -0.1525 SMD 899400 -15.5979 -9.10206 -3.48534 0 0 -45.3918 PRESSURE: 899400 -11655.7 -262.325 320.396 -262.325 -11768 -172.283 336.063 -161.721 -13476.2 GPRESSURE: 899400 536.539 -92.3245 299.564 -61.2088 307.739 -326.553 69.9483 -250.1 -1462.12 PRESSAVG: 899400 628.514 -71.2776 166.141 -71.2776 661.189 -110.054 181.422 -103.385 -1315.23 GPRESSAVG: 899400 626.003 -73.1596 151.636 -82.2165 658.574 -116.903 197.714 -104.229 -1301.43 ENERGY: 899400 6377.8738 12239.9113 5011.4036 242.4318 -113113.8830 1076.9477 2.2345 0.0000 35478.4756 -52684.6047 310.8403 -88163.0803 -52492.0154 310.1160 -12299.9716 -205.9464 456168.7538 -8.5098 -5.6187 SMD 899500 -15.4963 -9.06945 -3.50203 0 0 -39.9411 PRESSURE: 899500 -11711.9 -400.731 160.94 -400.731 -11167.1 30.5548 176.113 34.1626 -13348.2 GPRESSURE: 899500 610.297 -515.258 63.5398 -316.316 746.03 124.038 82.001 69.3315 -1404.37 PRESSAVG: 899500 748.898 -70.6323 94.9423 -70.6323 500.052 -121.407 108.94 -113.451 -1180.52 GPRESSAVG: 899500 748.289 -85.4493 99.9044 -57.6036 504.337 -118.548 97.5455 -115.72 -1179.18 ENERGY: 899500 6420.7860 12360.9978 4999.4221 239.3320 -112870.7008 946.6802 1.7865 0.0000 35221.6267 -52680.0693 308.5900 -87901.6960 -52495.5116 309.5942 -12075.7308 -16.0148 456721.5399 22.8091 24.4824 SMD 899600 -15.2304 -8.97169 -3.29398 0 0 -112.564 PRESSURE: 899600 -11346.6 107.57 164.27 107.57 -11931.8 -176.12 181.894 -179.611 -13488.4 GPRESSURE: 899600 855.687 -7.66567 -69.2553 60.5413 391.056 -75.5618 65.8852 -94.1958 -1269.81 PRESSAVG: 899600 610.043 -116.359 123.115 -116.359 579.525 -139.215 139.042 -139.7 -1269.83 GPRESSAVG: 899600 598.46 -115.504 120.319 -116.378 585.015 -134.23 139.962 -140.935 -1264.36 ENERGY: 899600 6433.6148 12341.7462 5053.5400 253.5415 -113081.6728 971.6648 2.8328 0.0000 35388.0684 -52636.6643 310.0482 -88024.7327 -52446.1623 310.2023 -12255.5789 -7.6896 455324.9459 -26.7542 -26.9628 SMD 899700 -14.8439 -8.92042 -3.33391 0 0 -99.0387 PRESSURE: 899700 -11602.4 46.9737 532.506 46.9737 -11160.5 286.24 554.786 284.464 -12870.4 GPRESSURE: 899700 859.98 -24.4263 163 76.9023 1062.17 158.99 237.815 114.684 -958.98 PRESSAVG: 899700 553.022 -121.608 142.583 -121.608 519.611 -52.6627 164.561 -55.9182 -1164.59 GPRESSAVG: 899700 559.382 -113.731 151.354 -127.413 520.621 -64.7242 162.962 -52.0071 -1168.2 ENERGY: 899700 6393.7985 12099.4626 5038.8022 258.7721 -113373.5192 1248.3949 3.8135 0.0000 35714.9473 -52615.5282 312.9122 -88330.4755 -52420.6087 310.9711 -11877.7580 321.0573 454967.5745 -30.6534 -29.3995 SMD 899800 -14.872 -9.23611 -3.90506 0 -0 99.0282 PRESSURE: 899800 -11288.7 -98.8051 545.616 -98.8051 -11561.5 -55.0137 556.67 -53.9023 -13351.7 GPRESSURE: 899800 666.845 -21.4503 367.661 30.1304 760.325 -54.1843 125.054 -37.889 -1378.2 PRESSAVG: 899800 526.865 -12.741 187.989 -12.741 679.852 -88.7766 204.832 -89.5204 -1211.14 GPRESSAVG: 899800 526.455 -16.8178 170.535 -7.00429 671.996 -94.8985 210.466 -86.9184 -1220.8 ENERGY: 899800 6412.6064 12230.7808 5122.4732 255.8107 -113228.9508 1203.1311 2.6657 0.0000 35265.7554 -52735.7276 308.9766 -88001.4830 -52543.0069 310.4106 -12067.3043 16.3230 455415.8641 -1.4744 -7.4490 SMD 899900 -14.9978 -9.10634 -3.63772 0 -0 5.80931 PRESSURE: 899900 -11687.1 -226.135 466.18 -226.135 -11776 -230.664 483.639 -231.458 -13536.5 GPRESSURE: 899900 455.512 -98.1927 315.934 -79.5068 458.418 -197.063 84.5778 -74.264 -1359.98 PRESSAVG: 899900 704.252 -112.217 129.125 -112.217 563.625 -110.055 141.494 -111.381 -1260.64 GPRESSAVG: 899900 703.369 -118.305 139.63 -113.683 569.891 -103.864 141.085 -118.847 -1257.77 ENERGY: 899900 6378.2381 12271.8796 5093.4777 250.4804 -113293.4290 1250.1359 2.5734 0.0000 35286.6058 -52760.0380 309.1593 -88046.6439 -52570.6586 309.3232 -12333.2037 -148.6846 455899.0171 2.4118 5.1641 SMDTITLE: TS CURRENT_POSITION FORCE SMD 900000 -14.7034 -9.09922 -2.9826 0 0 -222.123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 900000 -11958.6 -67.7062 398.858 -67.7062 -11413.1 -109.988 409.056 -100.391 -12783.7 GPRESSURE: 900000 243.152 -40.1001 267.067 -158.294 488.854 -90.763 247.161 -172.221 -909.629 PRESSAVG: 900000 620.532 -128.529 193.844 -128.529 520.275 -143.73 205.325 -137.915 -1132.84 GPRESSAVG: 900000 628.93 -121.116 199.254 -127.245 512.715 -142.623 202.34 -128.969 -1128.57 TIMING: 900000 CPU: 20538, 0.0228631/step Wall: 20538, 0.0228631/step, 32.3894 hours remaining, 176.097656 MB of memory 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 6420.0433 12250.7806 4971.1643 231.7272 -113242.6836 1146.6892 1.5471 0.0000 35467.3675 -52753.3644 310.7430 -88220.7319 -52571.4800 310.4613 -12051.8056 -59.2079 456129.9838 2.6572 4.3593 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 -14.6564 -8.63842 -3.11511 0 0 -176.437 PRESSURE: 900100 -11118.1 -223.326 -187.214 -223.326 -11972 16.535 -181.068 31.2811 -13262.9 GPRESSURE: 900100 997.482 -302.329 -143.476 -335.867 543.199 -52.1381 -174.095 42.7746 -1318.57 PRESSAVG: 900100 618.292 -63.4657 145.021 -63.4657 550.711 -27.469 158.152 -17.2601 -1198.54 GPRESSAVG: 900100 615.407 -75.8697 144.77 -65.6855 557.46 -21.71 156.18 -20.372 -1197.73 ENERGY: 900100 6507.1680 12275.4117 5026.1089 241.3839 -113155.9345 1241.5372 1.3103 0.0000 35128.2088 -52734.8057 307.7715 -87863.0145 -52547.0208 309.7288 -12117.6935 74.0381 456415.2677 -9.8452 -8.2874 SMD 900200 -14.8053 -8.72821 -3.354 0 0 -93.7978 PRESSURE: 900200 -11736.3 -47.3617 403.064 -47.3617 -12046.5 -237.959 414.675 -218.688 -13397.3 GPRESSURE: 900200 444.442 85.6312 319.951 -8.60929 353.718 -28.5039 257.561 -226.916 -1297.08 PRESSAVG: 900200 604.549 -78.6081 126.769 -78.6081 570.561 -156.373 134.512 -136.88 -1077.8 GPRESSAVG: 900200 608.762 -67.356 124.852 -86.0169 575.178 -161.295 127.911 -140.481 -1084.35 ENERGY: 900200 6466.9159 12281.9898 4971.8153 237.6815 -113249.5318 1155.8554 1.8559 0.0000 35330.4435 -52802.9746 309.5434 -88133.4181 -52617.7555 309.7597 -12393.3468 -166.3075 456360.4274 32.4375 33.1958 LDB: ============= START OF LOAD BALANCING ============== 20551.2 LDB: ============== END OF LOAD BALANCING =============== 20551.2 SMD 900300 -15.0242 -9.02876 -3.54164 0 0 -28.9577 PRESSURE: 900300 -11546.2 -275.505 212.372 -275.505 -11670.2 -438.669 227.105 -423.584 -13398.9 GPRESSURE: 900300 730.4 -165.955 190.017 -159.195 358.986 -367.85 16.9998 -411.369 -1432.22 PRESSAVG: 900300 672.993 -95.7528 263.733 -95.7528 584.279 -64.3014 275.865 -42.5924 -1169.84 GPRESSAVG: 900300 674.722 -93.9256 262.73 -78.5444 574.884 -58.2901 277.901 -36.5081 -1167.73 ENERGY: 900300 6465.8330 12423.3944 5008.6781 238.1491 -113279.6790 1178.1518 2.9125 0.0000 35147.9478 -52814.6121 307.9445 -87962.5600 -52630.6160 310.4533 -12205.1004 -114.2774 456499.9318 29.1447 27.2914 LDB: ============= START OF LOAD BALANCING ============== 20553.4 LDB: TIME 20553.4 LOAD: AVG 1.56845 MAX 1.60018 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28812 LDB: TIME 20553.5 LOAD: AVG 1.56845 MAX 1.60018 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28812 LDB: ============== END OF LOAD BALANCING =============== 20553.5 SMD 900400 -15.3031 -8.95558 -3.41086 0 0 -74.7395 PRESSURE: 900400 -11180.9 -120.232 -150.68 -120.232 -11381.9 71.263 -141.254 74.9615 -12687.2 GPRESSURE: 900400 1141.37 56.3903 13.5766 -137.352 805.264 -55.5782 -131.205 17.2744 -801.097 PRESSAVG: 900400 626.263 -139.458 53.4864 -139.458 500.687 -50.5626 65.2515 -42.7498 -1165.54 GPRESSAVG: 900400 628.798 -138.089 52.607 -145.659 499.068 -57.8339 74.6786 -43.3306 -1170.44 ENERGY: 900400 6418.5010 12207.2213 5017.0940 250.2142 -113229.7520 1294.8345 3.0244 0.0000 35252.1412 -52786.7215 308.8573 -88038.8627 -52600.0285 308.8932 -11750.0027 381.8447 457336.4665 -12.8647 -14.1910 SMD 900500 -14.8521 -9.33483 -3.20878 0 0 -145.287 PRESSURE: 900500 -11655.2 -268.161 409.563 -268.161 -11683.2 -219.899 420.599 -217.596 -12999.9 GPRESSURE: 900500 710.307 -1.67669 162.154 -32.423 277.994 -167.357 404.536 -232.089 -1265.2 PRESSAVG: 900500 622.489 -46.843 132.191 -46.843 536.028 -75.8967 140.443 -72.4078 -1201.04 GPRESSAVG: 900500 614.927 -52.7173 141.939 -56.5988 539.111 -71.8983 139.658 -80.7076 -1202.25 ENERGY: 900500 6510.2828 12281.7898 5014.6604 260.1543 -113533.5800 1375.3144 1.8760 0.0000 35323.7622 -52765.7401 309.4848 -88089.5023 -52582.1649 310.5117 -12112.7938 -92.3000 456129.1288 -14.1743 -16.0703 SMD 900600 -14.6282 -9.64788 -3.96325 0 -0 116.464 PRESSURE: 900600 -11320.9 -282.904 154.08 -282.904 -11344 122.09 163.854 133.876 -13027.2 GPRESSURE: 900600 961.08 -0.148478 8.34666 -48.9057 624.795 138.458 146.912 -23.9682 -1003.06 PRESSAVG: 900600 653.148 -93.0299 128.17 -93.0299 553.891 -200.085 139.171 -193.063 -1226.05 GPRESSAVG: 900600 659.707 -87.1818 117.139 -79.9723 541.682 -196.433 136.708 -190.85 -1220.88 ENERGY: 900600 6383.7122 12292.2233 4976.3954 249.8015 -113386.3188 1146.5129 2.7550 0.0000 35471.4319 -52863.4865 310.7786 -88334.9184 -52669.4985 310.0663 -11897.3461 194.2712 456537.9860 -6.3354 -6.4968 SMD 900700 -14.668 -9.69764 -3.93492 0 -0 106.274 PRESSURE: 900700 -11057.7 -379.901 124.441 -379.901 -11477.8 -184.31 141.887 -168.092 -13532.8 GPRESSURE: 900700 954.224 -214.764 65.2466 -27.3078 732.303 -88.0685 240.111 -11.4345 -1358.23 PRESSAVG: 900700 795.903 -122.393 198.49 -122.393 563.027 -162.825 212.704 -151.013 -1308.32 GPRESSAVG: 900700 792.808 -117.838 192.824 -137.758 576.258 -168.348 214.942 -155.436 -1302.43 ENERGY: 900700 6405.5401 12317.8905 5020.4020 251.3560 -113706.1662 1387.4251 3.1501 0.0000 35418.7262 -52901.6763 310.3169 -88320.4025 -52712.5892 310.1248 -12022.7620 109.4336 455434.6555 16.8715 22.2132 SMD 900800 -15.0161 -9.4553 -3.42762 0 0 -70.3057 PRESSURE: 900800 -11018.9 -377.374 487.21 -377.374 -11316.1 -36.8187 507.406 -24.4436 -13135 GPRESSURE: 900800 943.434 -229.616 457.876 -213.244 824.679 -8.6914 226.608 113.063 -1029.31 PRESSAVG: 900800 609.972 10.685 244.495 10.685 628.499 -18.8561 263.812 -2.47279 -1339.12 GPRESSAVG: 900800 605.362 3.39981 250.736 18.0843 642.47 -19.921 264.194 -1.39889 -1344.54 ENERGY: 900800 6484.0257 12230.3628 4989.0078 250.3944 -113361.4380 1222.6746 3.0753 0.0000 35141.0438 -53040.8535 307.8840 -88181.8974 -52857.8219 309.6226 -11823.3532 246.2669 455553.9309 -33.5493 -32.2362 SMD 900900 -15.3284 -9.22706 -3.00746 0 0 -216.613 PRESSURE: 900900 -11365.7 49.8809 327.82 49.8809 -11670.4 -264.305 343.597 -257.066 -13617.8 GPRESSURE: 900900 978.25 -125.049 227.042 -181.502 568.816 -276.22 211.907 -185.15 -1361.95 PRESSAVG: 900900 643.831 -75.8356 160.96 -75.8356 576.754 -85.7535 177.987 -74.6472 -1200.79 GPRESSAVG: 900900 654.843 -74.809 164.674 -72.3826 572.847 -85.3507 169.233 -68.7406 -1197.34 ENERGY: 900900 6520.4701 12126.4282 5021.1426 250.1492 -113585.3891 1379.1993 1.3019 0.0000 35342.5650 -52944.1328 309.6496 -88286.6978 -52756.1397 308.5455 -12217.9655 61.7055 454441.7047 6.5985 10.1158 SMD 901000 -15.2442 -8.95119 -3.34562 0 0 -99.4879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 901000 -12238.7 -193.114 243.398 -193.114 -11907.4 -276.724 259.967 -273.093 -13820 GPRESSURE: 901000 334.05 -220.658 273.147 -181.213 303.1 -218.835 163.271 -233.674 -1490.62 PRESSAVG: 901000 576.982 -153.35 253.468 -153.35 583.084 -68.8779 269.162 -63.4197 -1183.77 GPRESSAVG: 901000 576.442 -163.151 240.226 -149.572 573.76 -59.2687 272.831 -63.5618 -1181.85 TIMING: 901000 CPU: 20560.8, 0.022804/step Wall: 20560.8, 0.022804/step, 32.2994 hours remaining, 176.097656 MB of memory 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 6570.0335 12086.2858 4986.7312 268.6457 -113440.6944 1283.7817 1.2660 0.0000 35418.0163 -52825.9342 310.3106 -88243.9505 -52644.4193 310.0800 -12655.4006 -284.4890 455222.8639 -7.9006 -10.5480 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 -15.0707 -9.5239 -3.4491 0 0 -63.8861 PRESSURE: 901100 -11897.8 35.9758 576.486 35.9758 -11160.7 147.326 592.029 155.725 -13160.3 GPRESSURE: 901100 346.534 -115.757 388.101 -130.958 982.209 21.3802 248.626 247.96 -1105.12 PRESSAVG: 901100 678.637 -34.2908 249.771 -34.2908 557.202 -64.3464 269.258 -58.0666 -1261.7 GPRESSAVG: 901100 669.73 -41.2001 261.144 -27.8559 558.336 -72.3763 263.094 -57.4791 -1267.15 ENERGY: 901100 6474.3300 12188.9231 5006.9554 240.3190 -113436.4313 1373.9184 1.8382 0.0000 35323.1219 -52827.0254 309.4792 -88150.1473 -52638.3872 309.9714 -12072.9386 74.5413 456168.7262 -8.6203 -13.0275 SMD 901200 -14.668 -9.53095 -3.47114 0 0 -56.5779 PRESSURE: 901200 -12039.1 -106.372 662.024 -106.372 -11749.6 -5.96402 671.366 -3.47341 -13873.9 GPRESSURE: 901200 -52.3276 -102.492 402.873 9.03089 276.542 86.5397 282.303 -74.4984 -1645.53 PRESSAVG: 901200 458.054 -111.908 322.262 -111.908 742.11 -74.1942 333.051 -70.0482 -1233.84 GPRESSAVG: 901200 459.985 -95.7452 320.44 -124.254 739.361 -80.5516 330.087 -75.3239 -1232.59 ENERGY: 901200 6444.5776 12176.7269 4952.7122 238.1689 -113333.9109 1245.2737 1.4696 0.0000 35475.4574 -52799.5247 310.8139 -88274.9821 -52607.3145 309.4292 -12554.1858 -473.7733 456886.2314 -11.2251 -11.0801 SMD 901300 -14.6553 -9.45092 -3.71456 0 -0 27.638 PRESSURE: 901300 -11580.2 -168.909 346.465 -168.909 -11105.6 133.795 357.303 132.864 -13018.6 GPRESSURE: 901300 436.385 -242.33 110.267 -161.264 863.006 217.712 141.403 -15.4318 -1100.1 PRESSAVG: 901300 597.97 -147.594 312.945 -147.594 677.212 22.1579 320.719 21.5643 -1218.68 GPRESSAVG: 901300 594.533 -141.769 315.161 -141.355 675.619 28.7907 331.243 11.5509 -1216.87 ENERGY: 901300 6455.0701 12190.6251 4992.0595 253.4545 -113010.8708 1082.1219 0.8121 0.0000 35214.8413 -52821.8862 308.5305 -88036.7275 -52631.1199 308.9835 -11901.4745 66.4313 455904.9487 18.8339 17.7619 SMD 901400 -14.9761 -9.42831 -3.62635 0 0 -3.35282 PRESSURE: 901400 -11551.8 -190.596 578.497 -190.596 -11318.3 4.32885 590.948 2.98105 -13432 GPRESSURE: 901400 651.781 -140.466 241.901 -81.2425 645.247 -133.359 380.649 -216.991 -1489.63 PRESSAVG: 901400 452.607 -115.409 304.613 -115.409 681.281 -67.4034 318.587 -70.3257 -1197.81 GPRESSAVG: 901400 452.401 -116.847 294.488 -119.326 686.098 -70.8781 325.262 -61.7766 -1195.8 ENERGY: 901400 6505.6635 12222.7158 5009.2587 267.0957 -113032.9311 956.4879 1.0993 0.0000 35332.1563 -52738.4538 309.5584 -88070.6101 -52549.6406 309.8169 -12100.6715 -64.2002 456488.7076 -21.3058 -19.1002 SMD 901500 -14.7167 -9.13269 -3.47026 0 0 -57.9251 PRESSURE: 901500 -12150.8 -371.981 598.407 -371.981 -11696.7 -212.082 603.448 -224.262 -14213.4 GPRESSURE: 901500 217.09 -26.6202 335.908 -331.777 394.966 -271.195 418.839 -313.026 -1798.11 PRESSAVG: 901500 458.399 -170.996 253.926 -170.996 714.948 -80.0801 262.243 -88.4709 -1225.4 GPRESSAVG: 901500 463.831 -176.339 267.971 -166.594 715.897 -80.2393 250.722 -90.0267 -1223.51 ENERGY: 901500 6536.5595 12168.9940 5024.0736 242.7585 -113215.0753 1176.2248 1.2968 0.0000 35285.3028 -52779.8654 309.1479 -88065.1682 -52588.9059 309.7260 -12686.9658 -395.3496 456131.0719 -17.3523 -14.5924 SMD 901600 -14.9587 -9.32584 -3.39543 0 0 -84.2687 PRESSURE: 901600 -11525.6 -29.7209 542.335 -29.7209 -11571.3 -60.8791 559.384 -71.0565 -13021.6 GPRESSURE: 901600 765.846 -47.1416 344.396 -146.192 830.964 -58.8565 222.34 5.27025 -834.414 PRESSAVG: 901600 539.331 -179.78 236.489 -179.78 617.1 -68.8416 246.381 -76.5012 -1175.75 GPRESSAVG: 901600 537.35 -185.396 234.529 -183.503 616.552 -69.4019 248.479 -77.222 -1179.78 ENERGY: 901600 6483.8744 12261.1674 4967.5865 266.3901 -113334.0263 1312.1314 1.4426 0.0000 35271.6936 -52769.7402 309.0286 -88041.4339 -52581.3079 310.1107 -12039.4770 254.1321 455568.5834 -6.4404 -8.6259 SMD 901700 -15.2511 -9.61279 -3.04045 0 0 -207.932 PRESSURE: 901700 -11905.9 -869.492 663.654 -869.492 -11794.2 -223.877 685.261 -227.812 -13121.8 GPRESSURE: 901700 238.397 -441.549 391.779 -500.462 462.541 -232.459 352.798 -250.473 -1124.23 PRESSAVG: 901700 563.145 -179.562 170.373 -179.562 543.926 -187.341 189.726 -192.998 -1129.85 GPRESSAVG: 901700 559.346 -176.965 167.205 -165.72 545.388 -181.288 195.321 -187.758 -1135.45 ENERGY: 901700 6478.4617 12229.8805 4991.3971 256.5408 -113208.9058 1151.9126 1.7822 0.0000 35294.6461 -52804.2848 309.2297 -88098.9309 -52610.0322 310.0754 -12273.9660 -141.0976 455459.0715 -7.5940 -10.2400 SMD 901800 -15.3577 -9.06817 -3.51917 0 0 -41.9768 PRESSURE: 901800 -11325 -674.634 513.119 -674.634 -11515 -175.301 531.524 -187.382 -13192.9 GPRESSURE: 901800 567.277 -204.045 294.946 -171.437 626.257 -205.218 577.423 -401.645 -1297.09 PRESSAVG: 901800 546.191 -157.996 287.556 -157.996 530.854 -86.0218 306.391 -93.3468 -1166.22 GPRESSAVG: 901800 547.041 -156.456 291.469 -161.406 531.106 -94.2353 304.581 -94.7905 -1163.13 ENERGY: 901800 6427.5757 12169.9599 5005.2304 235.4126 -113232.0101 1081.6447 2.2506 0.0000 35510.4115 -52799.5245 311.1201 -88309.9360 -52613.1039 310.3193 -12010.9566 -34.5171 455709.9595 -29.7267 -28.3261 SMD 901900 -15.0366 -9.34798 -3.84365 0 -0 70.3998 PRESSURE: 901900 -11851.1 -421.939 364.91 -421.939 -11286 -383.131 381.751 -392.793 -13462.5 GPRESSURE: 901900 244.294 -171.419 455.897 -165.386 772.582 -269.895 480.626 -88.5969 -1443.79 PRESSAVG: 901900 601.788 -139.286 265.271 -139.286 723.368 -12.0137 283.727 -20.3877 -1269 GPRESSAVG: 901900 602.172 -129.384 271.029 -152.659 716.556 -15.5051 292.957 -20.9573 -1265.6 ENERGY: 901900 6580.5810 12253.3695 5029.2166 240.5972 -113235.5959 1239.6613 2.2643 0.0000 35093.1740 -52796.7320 307.4646 -87889.9059 -52611.5817 309.8806 -12199.8443 -142.3042 455069.0811 18.7201 17.7104 SMD 902000 -14.8315 -9.43184 -3.69287 0 -0 17.6724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 902000 -12029.3 -210.42 169.419 -210.42 -11504.9 -592.745 190.033 -602.316 -13722.7 GPRESSURE: 902000 233.636 -234.462 301.541 -312.966 278.083 -322.979 323.123 -268.01 -1776.14 PRESSAVG: 902000 512.136 -211.512 254.059 -211.512 504.264 -133.287 272.475 -142.474 -1140.3 GPRESSAVG: 902000 512.96 -229.302 257.389 -204.383 505.101 -114.896 257.853 -137.826 -1141.12 TIMING: 902000 CPU: 20583.5, 0.0227854/step Wall: 20583.5, 0.0227854/step, 32.2667 hours remaining, 176.097656 MB of memory 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 6479.1334 12268.4161 5064.3242 269.2856 -112922.5157 965.0374 2.7462 0.0000 35001.5748 -52871.9980 306.6620 -87873.5728 -52691.4967 309.9573 -12418.9575 -421.4741 455172.8344 -41.2995 -41.0213 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 -15.1845 -9.08186 -3.52331 0 0 -41.5792 PRESSURE: 902100 -11939.7 -453.67 251.832 -453.67 -10717.7 -87.5974 268.394 -97.0266 -12913.7 GPRESSURE: 902100 736.637 -254.662 273.886 -331.885 1329.1 64.8476 355.235 15.4081 -1019.92 PRESSAVG: 902100 547.077 -138.269 178.035 -138.269 704.619 -116.411 197.657 -127.677 -1256.75 GPRESSAVG: 902100 550.058 -134.978 163.849 -143.089 698.454 -127.766 202.381 -138.427 -1250.68 ENERGY: 902100 6395.7003 12352.4114 5067.8589 239.2916 -113169.1848 1061.7590 1.9612 0.0000 35204.5158 -52845.6866 308.4401 -88050.2024 -52650.1428 309.5863 -11857.0542 348.6025 454621.1767 -1.6843 -0.7217 SMD 902200 -15.366 -9.00039 -3.35085 0 0 -101.839 PRESSURE: 902200 -11454.8 323.811 142.876 323.811 -11994.1 -250.617 156.329 -253.034 -12968.3 GPRESSURE: 902200 875.578 189.995 278.222 210.29 470.812 -86.5609 125.877 -65.4711 -915.872 PRESSAVG: 902200 539.782 -43.9697 119.754 -43.9697 536.765 -148.428 136.266 -152.762 -1080.64 GPRESSAVG: 902200 539.927 -35.3768 124.344 -54.5556 545.099 -155.061 150.31 -142.475 -1084.83 ENERGY: 902200 6435.3439 12268.9494 4976.9014 255.1055 -113347.8868 1111.7973 2.1729 0.0000 35487.4826 -52810.1338 310.9193 -88297.6164 -52624.2564 310.5332 -12139.0734 143.5061 454664.2453 -1.3635 0.0660 SMD 902300 -15.346 -9.1943 -3.69476 0 -0 17.2865 PRESSURE: 902300 -11385.1 272.016 353.727 272.016 -11627.5 -393.1 376.298 -388.516 -13276.3 GPRESSURE: 902300 610.94 106.31 200.955 238.014 688.812 -448.889 59.9851 -459.04 -1250.11 PRESSAVG: 902300 487.746 24.0417 106.523 24.0417 507.161 -128.623 125.227 -128.63 -1024.55 GPRESSAVG: 902300 481.73 13.5866 104.545 44.0004 512.323 -122.831 115.634 -134.468 -1032.41 ENERGY: 902300 6409.7151 12270.4522 5041.8406 258.8725 -113053.8104 921.0149 3.2723 0.0000 35295.0550 -52853.5879 309.2333 -88148.6429 -52671.0750 309.8171 -12096.3021 16.5458 455183.6750 -9.8818 -12.7844 SMD 902400 -15.0073 -9.58039 -3.78123 0 -0 46.9788 PRESSURE: 902400 -12198.4 23.4025 453.191 23.4025 -12183 148.98 468.183 152.674 -13980.1 GPRESSURE: 902400 402.631 -106.708 495.814 -223.414 181.939 313.349 421.344 304.441 -1667.76 PRESSAVG: 902400 546.643 27.4959 166.552 27.4959 556.476 -17.5717 185.709 -16.4885 -1107.57 GPRESSAVG: 902400 552.721 33.3906 172.088 10.7947 547.502 -23.5804 179.361 -17.3198 -1096 ENERGY: 902400 6557.2586 12119.1610 5054.6800 235.7682 -113391.1135 1067.2227 2.5535 0.0000 35499.8628 -52854.6067 311.0277 -88354.4695 -52664.1872 309.8359 -12787.1456 -361.0633 455055.1084 -1.4832 1.4069 SMD 902500 -14.5903 -9.13408 -3.51796 0 0 -44.8269 PRESSURE: 902500 -11966.3 -128.755 144.265 -128.755 -11936.8 -158.648 149.425 -156.303 -13149.5 GPRESSURE: 902500 695.675 -38.1807 195.929 -243.898 259.754 47.9954 65.6598 -1.69175 -1177.39 PRESSAVG: 902500 504.41 -81.5415 170.449 -81.5415 561.146 -55.6397 179.229 -54.6698 -1018.15 GPRESSAVG: 902500 501.091 -81.9229 161.679 -72.8636 556.222 -48.7253 181.926 -58.3982 -1021.1 ENERGY: 902500 6443.2943 12299.5562 4976.7222 250.8394 -113082.4682 919.5408 2.4931 0.0000 35340.6417 -52849.3805 309.6327 -88190.0222 -52659.5329 309.9835 -12350.8707 -73.9865 455164.3474 15.8032 12.0710 SMD 902600 -15.1929 -9.33873 -3.26726 0 0 -132.266 PRESSURE: 902600 -11915.4 -113.273 165.607 -113.273 -11656.5 23.9437 172.087 31.5492 -12957.9 GPRESSURE: 902600 530.788 -200.519 168.895 40.6536 604.238 8.73507 90.6534 167.098 -777.429 PRESSAVG: 902600 603.845 -33.7516 83.4935 -33.7516 662.025 80.284 89.3139 83.8697 -1190.56 GPRESSAVG: 902600 595.915 -35.7686 96.3587 -35.9633 661.297 77.09 95.9458 87.7441 -1192.83 ENERGY: 902600 6557.3315 12135.1701 5033.6531 252.0247 -113704.7243 1328.4640 3.6281 0.0000 35378.3541 -53016.0987 309.9631 -88394.4528 -52831.6745 310.2763 -12176.6204 119.1993 452333.2668 25.1015 21.4621 SMD 902700 -15.5135 -9.10586 -3.30141 0 0 -120.75 PRESSURE: 902700 -11442.3 -120.845 384.394 -120.845 -11392.5 -272.108 399.212 -266.748 -13328.7 GPRESSURE: 902700 895.781 -51.4145 140.99 24.0648 625.489 -227.834 60.1218 -173.263 -961.691 PRESSAVG: 902700 630.556 -57.8316 188 -57.8316 614.789 -108.588 200.054 -100.141 -1148.99 GPRESSAVG: 902700 638.526 -45.4438 181.98 -65.473 610.986 -112.924 196.336 -99.0121 -1154.18 ENERGY: 902700 6362.6281 12234.8208 5047.0607 259.0352 -113483.1682 1194.4471 2.4355 0.0000 35448.2584 -52934.4825 310.5756 -88382.7409 -52748.7362 310.4877 -12054.4894 186.5262 453068.8314 32.1180 31.7783 SMD 902800 -15.2743 -9.21907 -3.36146 0 0 -100.236 PRESSURE: 902800 -12010.9 318.348 445.545 318.348 -11480.4 -85.9784 462.079 -77.7612 -13786 GPRESSURE: 902800 409.696 432.859 305.144 252.213 470.024 -69.2586 385.253 -208.447 -1444.57 PRESSAVG: 902800 547.39 41.6843 149.412 41.6843 595.122 -86.9776 162.765 -78.6454 -1237.31 GPRESSAVG: 902800 546.958 25.0945 154.888 42.6731 597.893 -74.3372 168.632 -73.7527 -1227.71 ENERGY: 902800 6604.0789 12142.9751 5053.9943 252.0436 -113269.3842 1132.4781 1.8466 0.0000 35147.3196 -52934.6481 307.9390 -88081.9676 -52745.7571 309.4111 -12425.7635 -188.2830 454851.4753 -31.6007 -27.6208 SMD 902900 -15.1746 -9.32319 -3.27996 0 0 -128.897 PRESSURE: 902900 -11659.7 -192.576 369.777 -192.576 -11594.9 -32.3615 380.96 -29.1173 -13877.3 GPRESSURE: 902900 448.158 -86.8397 268.517 -98.8734 514.358 -100.654 342.607 -228.78 -1684.16 PRESSAVG: 902900 527.949 82.5849 248.822 82.5849 730.81 36.2953 262.949 41.7273 -1182.74 GPRESSAVG: 902900 523.293 90.0816 243.408 93.1076 736.209 24.501 256.507 53.2981 -1189.29 ENERGY: 902900 6516.0568 12166.7058 5016.8242 258.6557 -113176.4649 843.0770 1.1067 0.0000 35450.5446 -52923.4941 310.5956 -88374.0388 -52730.3726 310.6574 -12377.3185 -240.5493 455091.3440 25.3394 23.4027 SMD 903000 -14.9803 -9.22543 -3.23133 0 0 -146.137 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 903000 -11468.6 146.237 -120.123 146.237 -11604.2 27.8887 -101 27.5944 -13312.3 GPRESSURE: 903000 673.769 241.757 -112.85 70.8677 448.54 18.8104 85.4509 -42.6305 -1136.31 PRESSAVG: 903000 492.061 30.8321 147.909 30.8321 637.539 -73.3862 162.217 -70.7962 -1156.93 GPRESSAVG: 903000 497.641 22.0557 152.902 40.461 636.691 -62.9415 146.749 -89.4216 -1155.77 TIMING: 903000 CPU: 20606.3, 0.022795/step Wall: 20606.3, 0.022795/step, 32.2739 hours remaining, 176.097656 MB of memory 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 6417.8864 12333.4379 4992.9867 245.8067 -113243.6262 1090.5172 2.0376 0.0000 35192.2762 -52968.6774 308.3328 -88160.9536 -52776.0738 309.8538 -12128.3539 -4.6660 454670.2162 -9.1099 -7.1467 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 -15.1007 -9.22546 -3.4528 0 0 -69.5498 PRESSURE: 903100 -11973.2 149.646 -118.972 149.646 -11013.7 26.4554 -100.108 17.9147 -12953.5 GPRESSURE: 903100 401.463 -18.973 48.7784 -70.1272 976.27 9.76735 -36.0559 65.8249 -896.616 PRESSAVG: 903100 443.225 31.4466 141.086 31.4466 726.388 -67.3901 159.208 -72.8114 -1177.37 GPRESSAVG: 903100 442.644 44.4889 132.466 14.981 733.573 -68.4219 169.199 -64.1506 -1176.8 ENERGY: 903100 6417.4131 12159.9023 5006.8533 243.1360 -113244.2888 1041.2809 2.4112 0.0000 35384.4578 -52988.8342 310.0166 -88373.2919 -52794.8236 309.8143 -11980.1231 160.3723 453870.6686 -2.5843 -0.1934 SMD 903200 -14.7643 -9.17823 -3.48207 0 0 -59.7289 PRESSURE: 903200 -11849.9 200.136 72.067 200.136 -11561 -26.4441 89.5981 -42.9755 -13818 GPRESSURE: 903200 466.689 36.9833 197.242 74.1763 669.512 15.0547 40.5098 -193.594 -1670.33 PRESSAVG: 903200 521.194 39.0855 78.5669 39.0855 731.773 -45.9243 93.8773 -58.4834 -1262.22 GPRESSAVG: 903200 525.462 24.644 85.9672 48.74 730.066 -50.9455 95.4968 -60.5797 -1263.47 ENERGY: 903200 6429.5582 12242.1419 5026.8163 247.1607 -113100.5729 1001.7175 2.4149 0.0000 35080.5551 -53070.2083 307.3540 -88150.7634 -52885.4139 308.8315 -12409.6395 -178.0425 453781.8639 -3.0847 -2.6489 SMD 903300 -14.7722 -9.87917 -3.4946 0 0 -55.7223 PRESSURE: 903300 -11684.4 -340.366 239.729 -340.366 -11832.4 133.147 254.118 126.758 -13388.3 GPRESSURE: 903300 569.931 -137.687 20.5284 -124.982 496.769 21.982 243.886 79.5682 -1183.44 PRESSAVG: 903300 581.041 -57.6079 72.1692 -57.6079 622.894 27.5453 88.1889 13.3374 -1187.8 GPRESSAVG: 903300 578.053 -36.8652 58.0012 -63.267 622.916 27.0592 91.1901 18.2964 -1187.21 ENERGY: 903300 6354.3269 12303.1648 5004.0153 236.7824 -113316.2075 1132.1926 2.4872 0.0000 35271.5042 -53011.7342 309.0270 -88283.2384 -52820.1934 309.2858 -12301.7046 -38.9117 455440.1543 5.3772 4.5848 SMD 903400 -15.1445 -9.53494 -3.82191 0 -0 57.6353 PRESSURE: 903400 -11501.8 71.5717 43.6754 71.5717 -11210.4 225.537 61.9032 209.809 -13011.9 GPRESSURE: 903400 977.018 18.1044 190.492 -95.188 976.629 191.228 65.5859 121.546 -1050.91 PRESSAVG: 903400 579.379 -114.756 162.514 -114.756 697.771 -61.1068 178.389 -74.43 -1325.12 GPRESSAVG: 903400 578.751 -116.024 155.262 -110.323 702.6 -62.0464 172.913 -85.8357 -1330.79 ENERGY: 903400 6365.0091 12227.6231 5033.7874 242.5720 -113514.0044 1270.5123 2.8691 0.0000 35380.5163 -52991.1151 309.9821 -88371.6314 -52803.7547 309.0727 -11908.0130 300.9113 454664.2706 -15.9914 -16.4788 SMD 903500 -15.0027 -8.96653 -3.63279 0 0 -8.40974 PRESSURE: 903500 -11936 -207.77 307.623 -207.77 -11932.9 12.5718 328.392 0.325577 -14260.5 GPRESSURE: 903500 365.821 -179.415 294.49 -156.059 322.268 -114.601 470.908 -130.527 -2169.46 PRESSAVG: 903500 638.132 -96.1947 130.406 -96.1947 749.744 -36.6619 149.494 -47.2745 -1292.16 GPRESSAVG: 903500 636.414 -109.709 141.575 -102.837 744.251 -32.7562 166.979 -39.9392 -1287.73 ENERGY: 903500 6454.9071 12246.6816 5027.1000 246.0885 -113230.7636 998.3255 2.4760 0.0000 35217.3725 -53037.8125 308.5527 -88255.1850 -52849.1799 309.2709 -12709.8079 -493.7898 455415.9949 31.9068 30.9783 SMD 903600 -15.3846 -9.57005 -3.13533 0 0 -181.572 PRESSURE: 903600 -11592.2 -389.768 84.1234 -389.768 -11425.7 -37.1119 98.0673 -55.9626 -13195.7 GPRESSURE: 903600 751.936 -233.759 -13.918 -387.726 992.648 -80.149 110.265 -326.329 -897.328 PRESSAVG: 903600 546.622 -148.46 181.79 -148.46 720.742 22.1206 199.264 3.68065 -1245.47 GPRESSAVG: 903600 546.069 -137.742 185.585 -154.758 719.695 16.4552 191.229 7.75889 -1238.46 ENERGY: 903600 6459.0447 12222.5810 4995.4046 263.0032 -113732.4532 1474.2760 1.5125 0.0000 35330.6320 -52985.9992 309.5450 -88316.6312 -52792.9658 309.9774 -12071.1990 282.4187 453716.1674 7.2972 9.1027 SMD 903700 -15.5479 -9.14098 -3.71141 0 -0 18.2078 PRESSURE: 903700 -11351.2 -132.255 117.571 -132.255 -11262.4 91.9576 128.982 68.5338 -12902.3 GPRESSURE: 903700 781.478 -266.707 154.856 -233.576 945.566 208.272 19.598 134.277 -893.337 PRESSAVG: 903700 497.806 -203.315 107.643 -203.315 736.666 -4.61212 123.556 -22.0382 -1235.42 GPRESSAVG: 903700 490.604 -207.317 104.736 -193.147 738.247 2.64282 111.085 -22.3137 -1235.22 ENERGY: 903700 6414.9281 12228.4485 4980.7024 253.5748 -113256.6864 1055.4921 1.9109 0.0000 35318.5275 -53003.1021 309.4390 -88321.6296 -52807.9457 309.6292 -11838.6149 277.9023 455201.9191 -0.3169 -2.1248 SMD 903800 -15.4971 -9.29007 -4.02899 0 -0 128.186 PRESSURE: 903800 -12021.4 -91.5631 -9.98079 -91.5631 -11839.8 -143.225 3.52945 -168.325 -13430.5 GPRESSURE: 903800 194.66 -178.614 33.7658 -186.182 650.189 -64.2048 189.381 -81.8646 -1498.22 PRESSAVG: 903800 532.168 -113.556 174.476 -113.556 685.697 22.4275 186.397 -3.39238 -1225.88 GPRESSAVG: 903800 533.241 -108.005 180.272 -108.309 687.471 16.7314 192.306 -8.52164 -1233.38 ENERGY: 903800 6526.3651 12085.8991 5031.4372 257.7360 -113346.3074 1100.9386 2.7514 0.0000 35276.0795 -53065.1004 309.0671 -88341.1799 -52877.6493 309.2085 -12430.5745 -217.7895 455233.2411 -2.6709 -4.2215 SMD 903900 -15.2338 -9.41129 -3.61138 0 0 -17.2377 PRESSURE: 903900 -12293.6 103.86 100.551 103.86 -11871.9 -158.121 119.133 -177.924 -13655.4 GPRESSURE: 903900 17.8005 -17.0387 208.024 -13.141 330.624 7.88749 145.113 60.4894 -1788.03 PRESSAVG: 903900 556.594 27.4605 217.117 27.4605 743.948 -20.0088 232.869 -40.8919 -1218.23 GPRESSAVG: 903900 562.995 11.3337 211.024 27.7237 741.779 -18.0037 244.538 -44.28 -1215.8 ENERGY: 903900 6452.9345 12187.6092 4960.3855 248.1786 -113033.9913 828.5383 2.2819 0.0000 35275.8561 -53078.2073 309.0651 -88354.0634 -52893.3756 308.6037 -12606.9970 -479.8692 456222.3960 27.4392 29.6564 SMD 904000 -15.0455 -9.19458 -3.32569 0 0 -116.834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 904000 -11017.8 -112.801 -398.549 -112.801 -11555.9 -193.535 -385.599 -208.228 -13249.7 GPRESSURE: 904000 873.074 -94.4988 -298.516 -83.4468 765.475 49.7324 -471.828 -55.6478 -1232.72 PRESSAVG: 904000 532.16 -40.7786 84.9305 -40.7786 662.384 -57.7351 102.144 -76.4596 -1220.51 GPRESSAVG: 904000 534.036 -23.2883 83.7314 -42.9532 654.753 -50.3173 94.7108 -71.8448 -1226.42 TIMING: 904000 CPU: 20629.2, 0.0228316/step Wall: 20629.2, 0.0228316/step, 32.3194 hours remaining, 176.097656 MB of memory 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 6384.2437 12222.2509 4986.4902 233.6766 -113270.6303 1085.4310 1.8262 0.0000 35349.5837 -53007.1281 309.7111 -88356.7118 -52812.0736 308.5479 -11941.1234 135.2753 455417.6006 -8.6569 -12.5449 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 -15.1806 -9.6264 -3.59962 0 0 -22.0184 PRESSURE: 904100 -11485.1 -325.936 -69.8197 -325.936 -11708.7 -52.7966 -59.0492 -62.6336 -13663.8 GPRESSURE: 904100 760.797 -121.103 -93.0945 -124.348 667.621 -74.1829 73.5605 14.9744 -1584.09 PRESSAVG: 904100 599.301 -130.477 0.161684 -130.477 618.071 -3.06474 11.1684 -17.1513 -1202.98 GPRESSAVG: 904100 596.854 -134.752 2.87314 -126.974 622.873 -5.32407 3.90542 -25.8329 -1199.85 ENERGY: 904100 6405.5299 12198.2378 5075.0795 259.7778 -113299.5274 1021.8711 1.4962 0.0000 35422.3473 -52915.1877 310.3486 -88337.5350 -52726.6231 308.8280 -12285.8671 -51.8911 455748.0022 4.7985 6.6251 SMD 904200 -15.1628 -9.07975 -3.81643 0 -0 52.9534 PRESSURE: 904200 -11218.7 -170.61 -170.276 -170.61 -11282.5 93.3618 -160.47 81.7993 -13151 GPRESSURE: 904200 805.611 -111.805 -113.188 93.9732 975.111 -0.775779 -148.16 -79.6875 -1247.63 PRESSAVG: 904200 596.635 -130.288 -19.9297 -130.288 750.794 -13.5275 -8.01769 -27.9073 -1375.39 GPRESSAVG: 904200 593.047 -139.15 -17.0715 -141.649 758.901 -24.6558 -2.4862 -20.3566 -1381.5 ENERGY: 904200 6413.3968 12188.8972 5022.8426 262.1998 -113611.5553 1386.6440 2.2257 0.0000 35500.9444 -52834.4049 311.0372 -88335.3493 -52643.1033 310.0856 -11884.0717 177.6962 454608.8889 -9.3196 -9.8511 LDB: ============= START OF LOAD BALANCING ============== 20642.4 LDB: ============== END OF LOAD BALANCING =============== 20642.4 SMD 904300 -15.1771 -8.97558 -3.44587 0 0 -76.1231 PRESSURE: 904300 -11686.5 -361.653 81.8272 -361.653 -12259 -21.9802 102.399 -46.062 -13558.7 GPRESSURE: 904300 147.001 -144.68 -53.4141 -225.165 232.568 82.7221 182.878 -41.6297 -1795.33 PRESSAVG: 904300 649.781 -180.357 -28.1357 -180.357 608.626 -86.2767 -11.5627 -102.476 -1189.9 GPRESSAVG: 904300 655.635 -182.487 -31.5847 -167.443 608.644 -83.5962 -5.04181 -100.803 -1195.68 ENERGY: 904300 6434.7737 12250.6749 5014.2719 239.9148 -113100.5634 1009.7723 3.6240 0.0000 35400.1406 -52747.3913 310.1540 -88147.5319 -52558.3329 310.5401 -12501.3904 -471.9216 455355.2879 22.8348 22.8655 LDB: ============= START OF LOAD BALANCING ============== 20644.7 LDB: TIME 20644.7 LOAD: AVG 1.55228 MAX 1.5848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27526 LDB: TIME 20644.7 LOAD: AVG 1.55228 MAX 1.5848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27526 LDB: ============== END OF LOAD BALANCING =============== 20644.7 SMD 904400 -15.526 -9.14484 -3.3611 0 0 -105.919 PRESSURE: 904400 -11468.3 -103.604 -290.154 -103.604 -11931.6 346.958 -275.889 327.784 -13145.7 GPRESSURE: 904400 500.334 -112.628 -227.904 -132.836 453.665 208.305 -273.433 7.41035 -1105.88 PRESSAVG: 904400 590.092 -171.949 111.576 -171.949 559.631 -104.8 128.542 -123.916 -1168.76 GPRESSAVG: 904400 591.796 -170.111 102.141 -171.273 560.424 -95.8986 120.037 -128.328 -1154.79 ENERGY: 904400 6413.0384 12262.0477 5002.4511 250.1578 -113229.0771 1062.9518 3.7062 0.0000 35500.9173 -52733.8068 311.0370 -88234.7242 -52538.6215 310.1066 -12181.8461 -50.6277 454014.1748 -6.3448 -0.8576 SMD 904500 -15.6066 -9.50817 -3.63566 0 0 -10.8872 PRESSURE: 904500 -11305 36.7316 46.4107 36.7316 -11717.8 -20.3877 56.274 -40.9298 -13638.5 GPRESSURE: 904500 560.28 -84.8399 34.1212 -110.282 495.455 -6.03977 55.9901 -48.5755 -1457.21 PRESSAVG: 904500 648.846 -190.038 -34.0458 -190.038 680.068 -0.464372 -23.9903 -25.6972 -1274.41 GPRESSAVG: 904500 657.097 -183.258 -27.8422 -202.338 670.476 -12.3339 -13.3047 -14.5087 -1274.32 ENERGY: 904500 6367.9935 12274.9897 5020.4552 246.9550 -113273.5807 994.5042 1.9437 0.0000 35458.4987 -52908.2407 310.6653 -88366.7394 -52718.3466 310.8368 -12220.4582 -133.8236 454685.9105 18.1679 17.7492 SMD 904600 -14.8786 -9.74565 -3.76051 0 -0 32.1375 PRESSURE: 904600 -12087.2 160.968 -39.8244 160.968 -11639.1 125.371 -34.8845 110.547 -13690.9 GPRESSURE: 904600 526.987 9.39381 14.186 108.948 688.846 66.0785 -11.5683 -27.3977 -1426.54 PRESSAVG: 904600 623.896 -100.9 57.584 -100.9 570.797 -125.281 65.2463 -141.02 -1218.06 GPRESSAVG: 904600 613.753 -105.574 66.5043 -103.491 583.887 -108.211 59.3766 -154.299 -1216.3 ENERGY: 904600 6398.4431 12238.1562 5012.1726 228.2090 -113471.6609 1172.1708 1.1207 0.0000 35461.7821 -52959.6063 310.6941 -88421.3884 -52769.2032 310.1153 -12472.3926 -70.2354 454844.1316 -7.7888 -6.2211 SMD 904700 -14.4309 -9.83201 -3.93549 0 -0 92.5774 PRESSURE: 904700 -11530.8 19.3937 150.175 19.3937 -11694 157.273 151.118 155.4 -13585.7 GPRESSURE: 904700 978.096 -62.7143 280.707 123.829 704.984 -7.08005 367.779 86.9035 -1150 PRESSAVG: 904700 657.193 -190.566 128.058 -190.566 655.645 44.1572 131.707 36.3842 -1267.73 GPRESSAVG: 904700 662.124 -194.43 119.494 -181.822 637.181 35.0159 128.136 40.5399 -1268.7 ENERGY: 904700 6467.4678 12320.4390 5013.4775 237.5481 -113540.8124 1286.5572 0.5129 0.0000 35276.4680 -52938.3420 309.0705 -88214.8100 -52752.8555 310.0494 -12270.1611 177.6927 454590.1202 15.0358 10.2008 SMD 904800 -14.2348 -9.58319 -4.096 0 -0 147.989 PRESSURE: 904800 -11522.5 52.4563 142.759 52.4563 -11626.1 -12.1373 153.947 -6.38871 -13932.4 GPRESSURE: 904800 751.489 -59.7459 325.116 -132.858 538.845 -199.487 223.487 112.3 -1558.68 PRESSAVG: 904800 722.992 -114.846 81.846 -114.846 606.993 -70.7167 86.9088 -68.5898 -1302.89 GPRESSAVG: 904800 711.754 -99.3505 87.1376 -125.059 614.915 -61.5873 86.3384 -65.9375 -1302.19 ENERGY: 904800 6376.6175 12383.0825 4987.3783 263.4390 -113551.1913 1235.1971 1.2375 0.0000 35316.4220 -52987.8176 309.4205 -88304.2396 -52803.5739 310.3160 -12360.3159 -89.4494 454246.3312 9.0324 8.1599 SMD 904900 -14.1678 -9.5701 -3.86152 0 -0 66.1855 PRESSURE: 904900 -12218.5 214.115 150.676 214.115 -11970.9 -302.966 161.025 -314.595 -13702.8 GPRESSURE: 904900 119.507 154.212 257.333 235.69 319.205 -78.7739 266.314 -314.584 -1468.99 PRESSAVG: 904900 607.373 -73.6258 82.9935 -73.6258 608.897 -85.0508 93.2809 -85.5985 -1215.74 GPRESSAVG: 904900 610.31 -88.7046 82.1593 -51.2049 609.486 -91.199 99.5999 -80.7937 -1217.1 ENERGY: 904900 6473.1407 12314.0034 5031.2361 240.4792 -113653.5952 1298.3582 1.5630 0.0000 35234.5937 -53060.2209 308.7036 -88294.8146 -52873.2224 309.5886 -12630.7352 -343.4242 454406.9618 0.1773 0.8974 SMD 905000 -14.6737 -9.81734 -3.72614 0 -0 18.8082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 905000 -11572.1 -167.097 111.905 -167.097 -11495.3 -396.228 119.189 -407.24 -13297.4 GPRESSURE: 905000 617.906 -178.282 151.628 -20.4919 776.759 -224.558 152.245 -253.996 -1220.98 PRESSAVG: 905000 605.584 -33.5729 82.3667 -33.5729 599.224 -73.2059 92.2613 -85.8545 -1173.53 GPRESSAVG: 905000 606.281 -28.6786 83.6798 -52.2948 593.679 -77.2465 82.5352 -89.4469 -1176.55 TIMING: 905000 CPU: 20652, 0.0228533/step Wall: 20652, 0.0228533/step, 32.3438 hours remaining, 176.097656 MB of memory 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 6422.6773 12220.2842 5010.7272 271.5239 -113508.5642 1224.2612 1.4319 0.0000 35231.8494 -53125.8090 308.6796 -88357.6584 -52940.3564 310.0725 -12121.5918 57.8939 455238.8938 10.4264 7.8020 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 -15.391 -9.29925 -3.66686 0 0 -2.1336 PRESSURE: 905100 -11558.9 262.072 231.235 262.072 -10771.2 -283.142 233.642 -287.597 -13317.4 GPRESSURE: 905100 927.804 14.6982 98.6899 41.8285 1096.55 -107.729 257.099 -197.165 -982.721 PRESSAVG: 905100 642.415 -124.491 102.562 -124.491 595.326 -67.1906 106.594 -76.7862 -1197.26 GPRESSAVG: 905100 639.569 -130.86 103.489 -119.793 600.923 -66.9424 103.421 -83.6038 -1195.48 ENERGY: 905100 6422.1867 12365.5300 5005.5154 261.9965 -113725.9799 1307.1813 1.9408 0.0000 35270.2237 -53091.4054 309.0158 -88361.6291 -52904.0504 310.1171 -11882.4968 347.2109 454404.7069 13.4920 15.0040 SMD 905200 -15.8797 -9.58524 -3.20467 0 0 -163.043 PRESSURE: 905200 -12193.1 150.561 30.6949 150.561 -11849.7 109.827 41.7143 103.644 -13525.3 GPRESSURE: 905200 127.905 110.733 163.968 -47.5749 166.049 91.8192 32.1841 -78.5319 -1521.2 PRESSAVG: 905200 626.002 -35.5979 172.862 -35.5979 601.42 -101.278 181.134 -107.207 -1216.69 GPRESSAVG: 905200 633.186 -34.2744 169.31 -35.2215 601.907 -102.539 188.492 -90.8563 -1213.82 ENERGY: 905200 6530.6294 12212.2925 4973.4561 259.0442 -113319.7227 1008.9383 2.3227 0.0000 35273.7873 -53059.2520 309.0470 -88333.0394 -52873.2775 309.3546 -12522.7021 -409.0818 454767.9687 3.5768 7.0908 SMD 905300 -15.7078 -9.76411 -3.29429 0 0 -132.258 PRESSURE: 905300 -11488.2 497.517 360.862 497.517 -11698.1 47.9605 367.147 32.9629 -13433.1 GPRESSURE: 905300 669.334 340.252 218.747 191.585 665.182 131.013 365.387 57.6587 -1249.42 PRESSAVG: 905300 606.646 149.2 52.9797 149.2 711.117 -69.326 63.0278 -76.1189 -1220.5 GPRESSAVG: 905300 602.447 156.601 55.7688 147.657 714.496 -65.3531 71.3855 -94.0788 -1217.85 ENERGY: 905300 6449.9517 12268.2087 4906.5326 259.5800 -113321.5797 991.4648 2.5338 0.0000 35306.6391 -53136.6690 309.3348 -88443.3081 -52951.7389 309.2132 -12206.4827 28.3671 454419.8518 32.4227 33.0306 SMD 905400 -15.4587 -9.21999 -3.90879 0 -0 80.8695 PRESSURE: 905400 -11672.4 243.75 475.686 243.75 -12029.7 -417.09 483.38 -434.84 -13478.1 GPRESSURE: 905400 674.686 161.637 512.122 -47.9689 401.809 -250.239 273.549 -281.857 -1475.91 PRESSAVG: 905400 603.448 -17.9604 208.449 -17.9604 537.667 -188.282 215.75 -206.066 -1246.03 GPRESSAVG: 905400 604.987 -25.6312 206.701 -18.3249 536.04 -187.303 207.747 -192.859 -1246.9 ENERGY: 905400 6497.2095 12412.9553 4983.7668 243.8190 -113263.2240 883.1432 2.1783 0.0000 35137.6852 -53102.4667 307.8545 -88240.1519 -52914.8735 309.4574 -12393.3800 -133.1391 453889.0560 -34.9716 -35.2911 SMD 905500 -15.6198 -9.05692 -3.85644 0 -0 62.3357 PRESSURE: 905500 -11465.1 142.574 -91.0754 142.574 -11269.8 -256.011 -80.3708 -271.228 -13128.7 GPRESSURE: 905500 1129.95 46.0414 35.0303 68.3272 1115.84 -258.042 44.0453 -363.704 -950.682 PRESSAVG: 905500 563.409 30.9306 99.7889 30.9306 638.456 -95.061 105.778 -111.858 -1263.43 GPRESSAVG: 905500 574.659 37.2522 101.107 25.3699 633.632 -93.5477 112.909 -117.026 -1275.13 ENERGY: 905500 6436.3579 12230.5845 4899.0101 216.1057 -113556.3321 1196.4477 2.3852 0.0000 35400.3514 -53175.0896 310.1559 -88575.4410 -52986.4123 309.9469 -11954.5228 431.7050 453417.8612 -20.5230 -22.2813 SMD 905600 -15.691 -9.66477 -3.01623 0 0 -229.894 PRESSURE: 905600 -11724.3 -196.951 63.4 -196.951 -11797.4 -54.1115 78.8363 -57.5287 -14088.1 GPRESSURE: 905600 703.4 -140.382 -1.12364 -308.49 637.665 -231.794 28.0483 -94.0745 -1458.73 PRESSAVG: 905600 666.509 -2.40558 12.9398 -2.40558 656.711 -96.9163 27.0512 -107.502 -1315.4 GPRESSAVG: 905600 659.227 -6.06809 10.0628 15.2471 654.994 -92.547 31.5955 -107.414 -1306.84 ENERGY: 905600 6448.5857 12232.8111 5007.9381 245.3684 -113484.4169 1162.4685 1.8139 0.0000 35215.0928 -53170.3383 308.5327 -88385.4311 -52982.7707 309.6213 -12536.5736 -39.2210 453847.8837 2.6076 2.4591 SMD 905700 -15.4596 -9.1235 -3.27909 0 0 -138.928 PRESSURE: 905700 -12440.3 -81.5743 -178.266 -81.5743 -12174.9 -286.646 -162.549 -299.079 -13857.4 GPRESSURE: 905700 37.9299 -5.80561 -30.0812 -168.016 221.94 64.6578 -114.792 -127.889 -1523.27 PRESSAVG: 905700 677.684 -27.5331 56.5176 -27.5331 637.687 -81.9139 72.7589 -90.671 -1278.84 GPRESSAVG: 905700 667.708 -31.6238 61.2571 -45.1502 642.8 -84.4912 60.994 -88.0549 -1277.86 ENERGY: 905700 6433.0592 12226.0478 5026.3960 256.3786 -113294.8395 813.1165 2.4075 0.0000 35369.9700 -53167.4639 309.8897 -88537.4339 -52985.6177 308.9405 -12824.2126 -421.1343 454483.7906 12.1756 10.8818 SMD 905800 -15.5865 -9.64937 -3.98843 0 -0 107.147 PRESSURE: 905800 -12447.1 -42.359 -244.04 -42.359 -11251.2 -141.982 -234.951 -156.915 -13466.7 GPRESSURE: 905800 453.949 17.0254 -153.115 -136.042 869.924 -13.4985 -207.648 14.1298 -1371.67 PRESSAVG: 905800 506.793 -156.739 -40.3483 -156.739 805.983 -161.309 -27.352 -172.801 -1288.72 GPRESSAVG: 905800 515.068 -150.868 -42.6031 -151.139 795.871 -158.853 -23.4001 -173.187 -1293.75 ENERGY: 905800 6383.5831 12354.3349 4961.5714 254.6313 -113670.4329 1176.5542 3.4202 0.0000 35381.1081 -53155.2296 309.9873 -88536.3377 -52969.2626 309.4637 -12388.3046 -15.9332 453082.0742 8.0182 5.7298 SMD 905900 -15.5243 -9.57393 -4.33314 0 -0 226.551 PRESSURE: 905900 -11694.4 -272.909 69.1916 -272.909 -11714 -55.5867 83.1396 -65.6291 -13524.2 GPRESSURE: 905900 684.451 -45.4914 186.26 -80.3026 318.52 135.761 -22.9639 147.366 -1600.32 PRESSAVG: 905900 483.161 -85.6743 49.6599 -85.6743 711.284 -135.286 57.7589 -146.598 -1179.2 GPRESSAVG: 905900 480.481 -87.4778 42.5437 -80.9773 712.653 -137.699 58.7777 -149.374 -1179.14 ENERGY: 905900 6312.0041 12263.9828 4951.1988 233.6911 -113325.9475 987.8944 3.0363 0.0000 35291.0524 -53283.0876 309.1983 -88574.1400 -53091.4766 309.2447 -12310.8619 -199.1164 454411.2028 5.0829 4.6641 SMD 906000 -15.503 -9.4638 -3.67652 0 0 -1.90537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 906000 -12184.7 -49.4798 226.077 -49.4798 -12026.1 -288.801 235.728 -303.449 -12862.4 GPRESSURE: 906000 367.75 41.7942 157.027 -29.2558 399.962 -74.3452 257.728 -229.371 -1016.23 PRESSAVG: 906000 460.283 -69.7855 87.5367 -69.7855 685.677 -161.288 97.1262 -175.184 -1186.29 GPRESSAVG: 906000 460.326 -72.4167 93.3877 -73.8448 692.411 -159.894 101.818 -175.082 -1191.66 TIMING: 906000 CPU: 20674.8, 0.0227769/step Wall: 20674.8, 0.0227769/step, 32.2293 hours remaining, 176.097656 MB of memory 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 6386.4315 12274.0300 5034.1762 273.1781 -113267.4841 795.3784 2.2947 0.0000 35338.0495 -53163.9457 309.6100 -88501.9952 -52976.2404 308.8212 -12357.7490 -82.8386 453564.5413 -13.4419 -12.9758 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 -15.2954 -9.50876 -2.81698 0 0 -300.852 PRESSURE: 906100 -12060.6 -159.26 360.105 -159.26 -12075 -386.906 372.312 -389.445 -13296.3 GPRESSURE: 906100 271.682 -214.186 296.265 -177.416 291.502 -286.787 132.753 -314.666 -1509.15 PRESSAVG: 906100 572.744 -1.26717 176.177 -1.26717 534.931 -159.437 185.674 -168.934 -1114.67 GPRESSAVG: 906100 562.378 8.35198 164.97 -5.10289 535.059 -161.309 183.207 -169.877 -1111.43 ENERGY: 906100 6381.0932 12215.1531 5023.4989 249.4741 -113252.5391 978.5910 2.4344 0.0000 35145.0898 -53257.2046 307.9194 -88402.2944 -53068.9230 309.2109 -12477.2930 -315.3238 453910.3723 -2.3330 -4.6635 SMD 906200 -15.7365 -9.42514 -3.10032 0 0 -202.767 PRESSURE: 906200 -11685.5 -281.667 767.707 -281.667 -11144.3 -217.898 782.201 -220.866 -12740.6 GPRESSURE: 906200 626.072 -168.905 356.381 -278.01 1088.2 -138.727 336.525 -1.77648 -679.76 PRESSAVG: 906200 557.126 -33.5224 193.753 -33.5224 571.399 -119.661 206.991 -119.935 -1173.36 GPRESSAVG: 906200 560.134 -30.2687 204.755 -30.6592 568.962 -125.57 200.008 -118.957 -1170.61 ENERGY: 906200 6320.2854 12190.2391 5010.2010 236.1009 -113222.0580 1131.2594 2.7482 0.0000 35080.9144 -53250.3096 307.3572 -88331.2240 -53067.8359 307.7227 -11856.7941 344.8378 454181.6719 -14.9458 -13.8369 SMD 906300 -15.468 -9.5407 -3.76782 0 -0 28.7709 PRESSURE: 906300 -11726.1 -122.976 -117.391 -122.976 -11885.2 -123.599 -108.971 -125.742 -13064.6 GPRESSURE: 906300 623.549 -184.644 -55.08 -117.278 559.667 52.1608 -245.738 18.3847 -895.16 PRESSAVG: 906300 588.071 10.5602 125.693 10.5602 708.268 77.953 137.819 74.9524 -1212.47 GPRESSAVG: 906300 590.487 15.3513 123.145 11.2789 702.055 87.3746 138.606 67.8468 -1210.78 ENERGY: 906300 6327.3805 12120.3425 5039.9923 263.0646 -113513.0818 1228.6530 1.5906 0.0000 35294.4844 -53237.5738 309.2283 -88532.0582 -53046.6263 308.8083 -12225.2942 96.0186 454258.2078 27.9549 27.2547 SMD 906400 -15.0636 -9.63759 -4.19622 0 -0 177.248 PRESSURE: 906400 -11576.5 -19.4431 -572.824 -19.4431 -11312 -197.439 -559.977 -206.993 -13616.6 GPRESSURE: 906400 699.084 -202.009 -241.566 -142.88 781.069 -144.824 -184.889 -249.433 -1470.97 PRESSAVG: 906400 494.289 31.5808 87.2552 31.5808 757.457 -36.5105 95.9437 -43.4274 -1218.01 GPRESSAVG: 906400 501.155 15.9215 83.0882 27.3658 757.407 -41.433 101.663 -35.0588 -1218.78 ENERGY: 906400 6489.3616 12147.3924 4966.0275 255.8956 -113230.3407 908.6868 2.7525 0.0000 35247.1131 -53213.1111 308.8133 -88460.2242 -53022.4360 309.1345 -12168.3787 3.0614 454311.2544 11.2445 13.2608 SMD 906500 -14.9357 -9.21748 -4.12625 0 -0 152.594 PRESSURE: 906500 -12194.1 356.182 -115.354 356.182 -10850.9 -111.038 -105.941 -130.886 -13104.8 GPRESSURE: 906500 307.922 344.944 105.745 57.9043 877.513 -243.023 51.6594 -103.213 -1022.25 PRESSAVG: 906500 486.076 47.9548 67.0693 47.9548 749.715 -193.991 78.3374 -208.284 -1130.41 GPRESSAVG: 906500 485.677 55.6093 74.391 50.8676 751.651 -204.06 77.3352 -217.687 -1131.16 ENERGY: 906500 6390.6983 12250.0628 4950.1147 239.2844 -113466.1113 1155.2232 2.2002 0.0000 35391.6180 -53086.9097 310.0793 -88478.5277 -52900.3063 309.2410 -12049.9409 54.3942 453660.1983 35.1276 35.3900 SMD 906600 -15.1447 -9.32112 -3.65297 0 0 -12.1691 PRESSURE: 906600 -11991.2 48.5123 178.186 48.5123 -11485.7 -548.845 186.677 -570.344 -13897.3 GPRESSURE: 906600 302.678 24.7105 220.748 -6.62728 803.943 -299.041 46.6837 -205.385 -1704.19 PRESSAVG: 906600 340.963 4.97111 121.16 4.97111 829.217 -214.912 130.615 -235.915 -1194.96 GPRESSAVG: 906600 345.92 2.18729 113.331 8.99666 834.998 -205 124.632 -225.588 -1192.86 ENERGY: 906600 6528.5649 12167.7299 5010.8068 236.1675 -113551.5342 1150.6124 2.3775 0.0000 35301.6245 -53153.6508 309.2909 -88455.2752 -52969.9940 309.4587 -12458.0483 -199.1913 454493.4187 -8.2589 -3.9794 SMD 906700 -15.4356 -9.70461 -3.25361 0 0 -151.252 PRESSURE: 906700 -11431.2 323.563 53.1042 323.563 -11061.8 -256.494 66.5543 -260.276 -13070.1 GPRESSURE: 906700 674.909 166.155 -39.6989 200.364 1149.71 -135.287 -0.00846729 -79.5482 -1025.03 PRESSAVG: 906700 531.901 -8.62008 24.6493 -8.62008 784.605 -186.546 38.9326 -200.986 -1213.02 GPRESSAVG: 906700 524.978 -14.6242 23.3797 -16.0197 791.021 -182.486 42.7167 -203.903 -1215.37 ENERGY: 906700 6458.7339 12160.0961 5023.1719 237.8009 -113693.7581 1333.5187 1.3905 0.0000 35308.2182 -53170.8278 309.3486 -88479.0460 -52983.3453 309.5788 -11854.3734 266.5300 455050.7913 34.4938 33.5428 SMD 906800 -15.3136 -9.2943 -3.56209 0 0 -44.4369 PRESSURE: 906800 -12073.9 -106.023 244.335 -106.023 -11821.8 -558.11 253.565 -560.045 -13221.6 GPRESSURE: 906800 478.337 4.02114 47.5487 -53.573 641.531 -484.812 128.721 -385.108 -1203.66 PRESSAVG: 906800 513.852 -12.3475 150.288 -12.3475 718.848 -228.454 157.911 -229.686 -1184.1 GPRESSAVG: 906800 515.889 -12.2075 149.371 -2.79753 713.79 -236.552 163.761 -227.081 -1184.4 ENERGY: 906800 6461.8351 12334.8267 5016.2518 237.4238 -113466.6866 1322.2911 1.2984 0.0000 34914.8328 -53177.9268 305.9020 -88092.7596 -52995.0165 309.9108 -12372.4199 -27.9303 456386.2200 16.1999 15.0935 SMD 906900 -14.6567 -9.46279 -3.69954 0 -0 2.96613 PRESSURE: 906900 -11732.7 -54.8015 201.246 -54.8015 -11288.9 -26.9321 201.667 -32.4284 -13143.1 GPRESSURE: 906900 915.457 -146.205 -87.8951 -159.802 1043.79 105.248 87.4151 169.172 -1130.09 PRESSAVG: 906900 541.981 73.6432 44.0582 73.6432 665.465 -113.554 51.0054 -117.941 -1221.82 GPRESSAVG: 906900 531.443 81.9836 51.737 62.8992 664.826 -110.344 56.5562 -123.142 -1216.53 ENERGY: 906900 6381.4719 12197.0728 4958.5298 238.2273 -113710.7733 1666.2292 1.1860 0.0000 35177.2388 -53090.8175 308.2011 -88268.0563 -52903.0143 309.0216 -12054.9022 276.3884 456259.0213 -4.7924 -6.7532 SMD 907000 -14.3319 -10.1231 -3.47822 0 0 -74.2671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 907000 -11512.9 230.96 314.507 230.96 -11302.9 -77.2536 316.419 -83.1491 -12989.7 GPRESSURE: 907000 635.011 17.0366 193.851 158.5 796.433 -117.515 327.085 -159.132 -1072.38 PRESSAVG: 907000 522.665 38.8453 181.053 38.8453 644.616 -170.874 182.495 -175.838 -1171.87 GPRESSAVG: 907000 524.283 33.2238 173.808 42.5682 639.934 -165.044 166.556 -171.574 -1179.96 TIMING: 907000 CPU: 20697.6, 0.0227955/step Wall: 20697.6, 0.0227955/step, 32.2493 hours remaining, 176.097656 MB of memory 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 6522.1336 12143.1587 5003.4754 263.4254 -113478.1666 1289.0673 1.0309 0.0000 35310.2262 -52945.6490 309.3662 -88255.8752 -52765.5757 309.5643 -11935.1719 119.6876 456354.3493 -1.5282 -5.2488 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 -14.38 -9.34458 -3.79765 0 -0 36.3558 PRESSURE: 907100 -11805.7 480.424 452.96 480.424 -11321.4 123.439 452.681 118.621 -13177.4 GPRESSURE: 907100 453.878 187.872 558.422 256.394 739.369 -25.1682 511.891 6.22643 -1203.77 PRESSAVG: 907100 532.024 40.8896 220.876 40.8896 604.112 23.0759 219.386 15.928 -1181.62 GPRESSAVG: 907100 528.624 28.0494 229.819 38.0143 603.047 17.5876 221.066 14.1055 -1171.98 ENERGY: 907100 6517.9689 12137.6857 4991.5436 248.0992 -113336.8149 1305.4931 1.0625 0.0000 35211.8983 -52923.0635 308.5048 -88134.9618 -52729.7691 309.1822 -12101.5311 -3.5087 456074.3636 -15.1628 -13.4375 SMD 907200 -14.9592 -9.02273 -3.52075 0 0 -60.1876 PRESSURE: 907200 -11427.9 67.6761 206.201 67.6761 -11784.7 -62.0783 214.751 -69.2197 -12823.5 GPRESSURE: 907200 467.603 90.2929 266.922 -111.756 329.525 -45.5068 228.013 -69.3172 -1222.87 PRESSAVG: 907200 448.518 -19.1786 186.785 -19.1786 725.155 -40.3761 190.259 -44.1053 -1151.46 GPRESSAVG: 907200 454.651 -7.7189 177.904 -24.1345 726.874 -39.4438 207.567 -42.6899 -1159.19 ENERGY: 907200 6382.0409 12182.9811 4988.1756 249.1581 -113333.6008 1247.8509 1.8566 0.0000 35353.3601 -52928.1773 309.7442 -88281.5375 -52740.0515 309.7321 -12012.0469 -141.9139 455906.3276 7.4047 7.4436 SMD 907300 -15.5041 -9.41951 -3.48229 0 0 -73.8933 PRESSURE: 907300 -11687.6 102.396 21.9735 102.396 -11509.8 -197.897 36.7502 -216.37 -12815.4 GPRESSURE: 907300 670.542 -41.6413 -114.759 58.5502 704.323 -98.8183 -118.715 -311.804 -689.279 PRESSAVG: 907300 572.773 7.19499 119.454 7.19499 670.407 -128.949 134.922 -139.171 -1137.23 GPRESSAVG: 907300 580.834 1.04398 126.034 31.9161 676.094 -127.812 122.579 -135.941 -1137.19 ENERGY: 907300 6346.1210 12160.4463 4979.3054 252.6841 -113410.9556 1404.0000 2.4065 0.0000 35314.0390 -52951.9533 309.3996 -88265.9923 -52768.0146 310.0796 -12004.2623 228.5286 455402.0596 35.3181 39.9115 SMD 907400 -15.2407 -8.97997 -3.72315 0 -0 9.43272 PRESSURE: 907400 -11619 397.799 254.744 397.799 -11354.7 -40.1845 266.343 -61.4436 -13182.4 GPRESSURE: 907400 868.211 274.912 68.3811 298.76 959.021 -22.8866 44.9844 11.9905 -1081.28 PRESSAVG: 907400 526.589 -2.85096 146.422 -2.85096 669.827 -69.7622 159.928 -87.2886 -1304.8 GPRESSAVG: 907400 527.223 8.71998 141.552 -26.0983 668.936 -72.5955 161.488 -93.7408 -1293.75 ENERGY: 907400 6364.7030 12233.8368 4977.6686 259.7023 -113649.3573 1507.6045 2.6597 0.0000 35211.1903 -53091.9921 308.4986 -88303.1824 -52903.4945 309.3992 -12052.0235 248.6502 455275.1702 -36.1265 -32.5305 SMD 907500 -15.1725 -9.2071 -3.73894 0 -0 14.5697 PRESSURE: 907500 -11985.4 229.645 69.2075 229.645 -11978.7 -94.9753 84.6194 -106.963 -13310.9 GPRESSURE: 907500 833.013 57.6545 151.742 157.039 751.617 165.005 7.35965 -41.8138 -1305.49 PRESSAVG: 907500 595.001 -20.8936 15.2342 -20.8936 651.826 35.1509 26.7713 15.7746 -1245.03 GPRESSAVG: 907500 592.821 -31.4272 16.1393 -17.2748 651.004 35.2443 31.5021 17.5351 -1248.65 ENERGY: 907500 6449.2681 12141.3677 4972.1529 226.5934 -113591.4550 1471.9108 1.9985 0.0000 35224.1779 -53103.9858 308.6123 -88328.1637 -52914.9396 309.4854 -12425.0038 93.0480 455670.0811 0.5986 -1.6092 SMD 907600 -15.5265 -9.41201 -3.70958 0 -0 4.0226 PRESSURE: 907600 -12513.7 11.8037 -88.1508 11.8037 -12073.3 41.0878 -76.8164 37.3551 -13767 GPRESSURE: 907600 363.2 -71.0727 -74.3758 -26.9322 118.253 129.253 -23.809 27.9189 -1582.61 PRESSAVG: 907600 620.473 -40.8408 -33.2317 -40.8408 583.899 -53.1822 -20.9656 -62.0912 -1247.04 GPRESSAVG: 907600 622.52 -36.641 -34.7558 -31.8605 574.255 -54.1205 -22.263 -67.9768 -1253 ENERGY: 907600 6402.9259 12389.4313 5006.3178 243.1464 -113414.7628 1294.7256 1.5734 0.0000 34987.7813 -53088.8612 306.5412 -88076.6425 -52900.7380 309.2743 -12784.6624 -367.0532 455252.1717 -14.2237 -18.7410 SMD 907700 -15.2608 -9.11453 -3.42326 0 0 -95.7923 PRESSURE: 907700 -11441.6 35.084 8.31776 35.084 -11395.7 -137.576 23.6952 -138.724 -13393.1 GPRESSURE: 907700 886.965 -9.26712 83.3353 -10.1435 565.831 -168.702 175.03 -264.497 -1196.99 PRESSAVG: 907700 660.17 -90.7766 108.492 -90.7766 540.876 -161.558 121.008 -164.265 -1196.38 GPRESSAVG: 907700 655.141 -95.7147 121.838 -99.3777 538.186 -164.268 114.254 -169.58 -1198.81 ENERGY: 907700 6391.5469 12260.5202 5007.7782 255.4695 -113375.4407 1222.8124 0.9864 0.0000 35154.8175 -53081.5095 308.0046 -88236.3270 -52893.3113 308.7890 -12076.8063 85.2695 455609.4750 1.5552 -1.8272 SMD 907800 -14.9679 -9.70439 -3.16247 0 0 -186.736 PRESSURE: 907800 -11752.1 -108.373 -3.09984 -108.373 -10833.5 203.869 7.9798 212.456 -13861.1 GPRESSURE: 907800 368.58 1.07381 175.221 66.9746 846.501 155.398 41.9304 174.909 -1689.48 PRESSAVG: 907800 634.216 -40.508 81.8664 -40.508 724.815 -42.2335 94.1875 -39.4456 -1353.11 GPRESSAVG: 907800 626.026 -42.7886 77.9333 -33.9468 730.703 -39.3543 89.7697 -38.4185 -1344.24 ENERGY: 907800 6461.3363 12162.6988 4973.2677 255.6034 -113415.0762 1224.6048 0.9280 0.0000 35231.4571 -53105.1801 308.6761 -88336.6372 -52922.9674 308.9955 -12148.9127 -158.1331 457003.5013 1.9729 4.1636 SMD 907900 -14.8094 -9.18632 -3.18088 0 0 -180.686 PRESSURE: 907900 -11585.8 -398.369 189.376 -398.369 -11183.4 178.57 195.104 179.559 -13398.8 GPRESSURE: 907900 568.994 -335.288 138.726 -111.597 901.484 98.6322 207.331 103.543 -1293.76 PRESSAVG: 907900 567.38 -41.3054 147.769 -41.3054 648.32 -68.824 157.25 -64.7757 -1318.36 GPRESSAVG: 907900 576.581 -35.795 139.732 -39.8899 655.346 -57.2491 160.02 -67.9445 -1326.61 ENERGY: 907900 6403.8740 12137.2044 4963.6191 239.7347 -113465.0882 1314.2058 0.6510 0.0000 35285.2900 -53120.5092 309.1478 -88405.7992 -52932.6358 308.9605 -12056.0115 58.9047 455902.4600 -34.2217 -31.5609 SMD 908000 -14.7568 -9.50548 -3.44599 0 0 -88.9349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 908000 -11336.4 -329.109 -2.34108 -329.109 -10884.6 -407.934 -0.156097 -416.645 -13329.5 GPRESSURE: 908000 711.691 -143.481 22.4139 -185.298 1363.02 -360.591 -90.0294 -92.4058 -922.014 PRESSAVG: 908000 632.205 -82.1022 33.5742 -82.1022 703.765 -131.378 37.0114 -133.966 -1280.45 GPRESSAVG: 908000 634.085 -79.1527 35.912 -79.4762 699.652 -145.064 40.402 -107.311 -1268.24 TIMING: 908000 CPU: 20720.4, 0.0227917/step Wall: 20720.4, 0.0227917/step, 32.2376 hours remaining, 176.097656 MB of memory 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 6351.0981 12248.1707 4980.6774 231.1343 -113709.2834 1422.5403 0.5975 0.0000 35322.2007 -53152.8643 309.4712 -88475.0650 -52958.3584 308.9903 -11850.1696 384.2321 455442.0881 18.5074 21.8329 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 -14.8248 -9.5594 -3.91577 0 -0 73.9166 PRESSURE: 908100 -11691.6 -254.59 5.74938 -254.59 -11522.6 -79.7124 11.8833 -87.5474 -13739.6 GPRESSURE: 908100 704.221 -64.129 23.3029 -24.4083 675.813 176.548 59.3422 -91.8456 -1441.18 PRESSAVG: 908100 620.097 -102.433 72.7835 -102.433 673.279 -97.4513 79.425 -105.066 -1279.46 GPRESSAVG: 908100 629.16 -101.399 76.1554 -108.206 678.605 -91.3061 65.6459 -138.26 -1278.01 ENERGY: 908100 6389.4285 12363.4452 4904.3182 239.1872 -113556.3474 1182.0671 0.9759 0.0000 35316.4101 -53160.5152 309.4204 -88476.9252 -52975.7791 309.2026 -12317.9502 -20.3828 455210.5515 4.6370 9.9179 SMD 908200 -15.181 -9.32485 -3.87203 0 -0 58.3743 PRESSURE: 908200 -11539.5 -214.388 -212.715 -214.388 -12004.2 -400.765 -208.356 -402.925 -13137.8 GPRESSURE: 908200 897.17 -235.011 -180.986 -222.113 629.483 -157.322 -86.8125 -281.392 -1002.93 PRESSAVG: 908200 717.193 -86.7217 55.4914 -86.7217 710.028 -144.305 61.6196 -149.653 -1362.63 GPRESSAVG: 908200 705.845 -93.3624 57.6826 -85.1301 714.15 -144.801 71.8791 -137.237 -1367.43 ENERGY: 908200 6463.7408 12254.4624 4979.0020 253.8212 -113606.6879 1386.0103 1.2500 0.0000 35022.6646 -53245.7365 306.8468 -88268.4010 -53061.2879 308.6422 -12227.1728 174.5746 455435.1557 21.5299 17.5218 LDB: ============= START OF LOAD BALANCING ============== 20733.7 LDB: ============== END OF LOAD BALANCING =============== 20733.7 SMD 908300 -14.7491 -9.61758 -3.29808 0 0 -141.362 PRESSURE: 908300 -11525.6 -65.0942 189.22 -65.0942 -11210.5 -154.443 191.918 -153.306 -13282.8 GPRESSURE: 908300 1028.53 -97.6258 109.958 -243.027 1164.39 -101.848 142.173 40.9443 -1000.38 PRESSAVG: 908300 728.677 -6.74051 25.0178 -6.74051 611.752 -123.069 32.2552 -121.644 -1300.95 GPRESSAVG: 908300 719.207 -1.90125 24.0621 -9.64214 601.431 -119.673 34.5231 -113.495 -1308.85 ENERGY: 908300 6476.0374 12318.1157 4951.5806 245.0320 -113574.6176 1333.5274 1.0003 0.0000 35055.1190 -53194.2053 307.1312 -88249.3243 -53014.3265 308.6100 -12006.2913 397.5157 455341.1536 13.1590 3.9285 LDB: ============= START OF LOAD BALANCING ============== 20736 LDB: TIME 20736 LOAD: AVG 1.57615 MAX 1.62385 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29622 LDB: TIME 20736 LOAD: AVG 1.57615 MAX 1.62385 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29622 LDB: ============== END OF LOAD BALANCING =============== 20736 SMD 908400 -14.1907 -9.70491 -3.68011 0 0 -8.99426 PRESSURE: 908400 -11672.9 -160.837 -121.333 -160.837 -11595.2 99.6331 -122.326 96.9507 -13601.7 GPRESSURE: 908400 529.054 -177.571 -241.205 -9.13894 511.768 74.7905 13.686 133.063 -1385.77 PRESSAVG: 908400 691.56 -61.4318 10.277 -61.4318 667.868 -112.279 11.0767 -114.59 -1332.76 GPRESSAVG: 908400 693.521 -68.2083 1.29548 -50.5669 667.753 -126.17 16.6531 -118.643 -1332.83 ENERGY: 908400 6419.1607 12326.2229 4974.6876 250.4229 -113407.9200 1167.3586 0.8424 0.0000 35090.2399 -53178.9850 307.4389 -88269.2249 -52987.0037 307.8337 -12289.9414 -114.9838 456309.2276 8.8884 9.4828 SMD 908500 -14.2601 -9.88454 -3.90346 0 -0 68.2486 PRESSURE: 908500 -11275.3 -263.143 58.435 -263.143 -11383.8 -500.979 62.0052 -499.899 -13479.9 GPRESSURE: 908500 685.252 -85.4868 -4.32539 -104.274 923.148 -255.857 284.495 -69.086 -1232.8 PRESSAVG: 908500 589.782 -97.8431 -33.1813 -97.8431 680.865 -154.684 -33.0111 -156.474 -1295.19 GPRESSAVG: 908500 583.51 -84.6588 -25.9946 -105.665 689.504 -149.393 -34.8868 -146.367 -1291.65 ENERGY: 908500 6367.7385 12218.7324 5045.6346 220.7012 -113328.2063 1091.4586 0.9895 0.0000 35155.8132 -53227.1383 308.0134 -88382.9515 -53040.4582 308.2139 -12046.3483 125.1992 455429.7977 -8.1803 -6.2136 SMD 908600 -14.8337 -9.43374 -3.69361 0 0 -4.99893 PRESSURE: 908600 -11777.6 -60.1437 0.435438 -60.1437 -12458 -149.664 13.6235 -157.113 -14003.9 GPRESSURE: 908600 121.783 -133.404 -144.546 -48.7466 -215.637 -122.464 -78.2538 -91.1775 -1739.65 PRESSAVG: 908600 667.316 -148.579 164.04 -148.579 575.24 -107.275 174.465 -111.748 -1284.14 GPRESSAVG: 908600 675.567 -156.156 163.328 -144.595 569.295 -103.968 158.48 -121.999 -1281.77 ENERGY: 908600 6394.9076 12251.9909 5035.6753 263.7856 -113303.2081 856.4240 1.8980 0.0000 35242.2524 -53256.2742 308.7707 -88498.5266 -53061.8056 308.3909 -12746.4913 -611.1675 456110.1517 -13.8606 -12.3042 SMD 908700 -15.7252 -9.41351 -3.44287 0 0 -92.4515 PRESSURE: 908700 -11774.8 182.587 250.546 182.587 -11303.7 -229.45 264.474 -241.202 -13002.5 GPRESSURE: 908700 595.754 -15.5958 208.654 88.0832 843.995 -209.14 27.1433 -80.6486 -852.224 PRESSAVG: 908700 715.133 -84.9744 64.0794 -84.9744 538.021 -15.803 76.0731 -27.4032 -1293.4 GPRESSAVG: 908700 720.395 -79.5503 67.978 -92.1343 537.893 -17.2804 91.1582 -34.908 -1295.34 ENERGY: 908700 6312.4688 12300.8035 4988.2495 277.6201 -113637.6066 1223.2610 2.5030 0.0000 35226.4501 -53306.2506 308.6322 -88532.7007 -53120.6800 308.6993 -12026.9965 195.8417 454597.0897 -13.4158 -12.3509 SMD 908800 -15.476 -9.00104 -3.10834 0 0 -209.014 PRESSURE: 908800 -11389.1 -239.106 204.968 -239.106 -11512.9 131.331 220.526 124.488 -13584.3 GPRESSURE: 908800 701.524 -74.7657 144.993 -166.135 639.685 206.457 135.964 191.888 -1349.95 PRESSAVG: 908800 754.822 -120.944 11.2808 -120.944 592.559 -39.0491 27.1491 -47.4805 -1381.17 GPRESSAVG: 908800 750.223 -113.085 1.83928 -119.177 593.26 -40.205 13.2566 -42.7087 -1388.19 ENERGY: 908800 6374.9184 12192.9420 4998.6696 262.9311 -113415.8864 1175.3774 2.8596 0.0000 35052.8111 -53355.3771 307.1109 -88408.1883 -53161.2509 308.2583 -12162.1018 -2.9134 454870.9194 -11.2641 -14.9034 SMD 908900 -15.1293 -8.89957 -3.14109 0 0 -197.985 PRESSURE: 908900 -11584.1 -297.166 231.036 -297.166 -11677.9 -258.701 245.84 -271.966 -13337.8 GPRESSURE: 908900 698.744 -36.308 125.316 -231.576 785.685 -224.84 159.794 -80.0193 -1329.31 PRESSAVG: 908900 635.672 -138.223 17.8061 -138.223 619.962 -87.3447 33.979 -97.3202 -1231.85 GPRESSAVG: 908900 627.475 -146.823 19.7848 -134.555 623.027 -75.4623 42.0231 -86.3373 -1227.2 ENERGY: 908900 6424.9098 12156.9146 5021.7295 231.6896 -113532.9842 1165.3073 2.9003 0.0000 35060.0112 -53469.5219 307.1740 -88529.5332 -53279.3047 307.7454 -12199.9355 51.7065 454702.4899 7.9289 7.7690 SMD 909000 -15.1366 -8.69953 -3.28002 0 0 -150.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 909000 -11114.9 -276.532 265.185 -276.532 -11350.2 274.488 282.394 263.907 -12973.6 GPRESSURE: 909000 1091.01 -8.06685 145.9 -197.449 686.953 257.181 162.818 263.901 -840.597 PRESSAVG: 909000 530.286 -76.3638 65.6943 -76.3638 538.25 -19.147 83.6011 -30.4199 -1173.5 GPRESSAVG: 909000 529.939 -75.8588 67.6995 -84.6673 533.286 -31.6994 89.2287 -30.357 -1173.25 TIMING: 909000 CPU: 20743.3, 0.0228916/step Wall: 20743.3, 0.0228916/step, 32.3726 hours remaining, 176.097656 MB of memory 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 6436.2535 12212.2459 5033.1522 264.0756 -113681.1328 1322.3911 2.5498 0.0000 34971.0939 -53439.3710 306.3950 -88410.4649 -53256.4752 307.8457 -11812.9073 312.4540 454899.2545 -34.9883 -36.6742 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 -15.4368 -9.14046 -3.17735 0 0 -186.081 PRESSURE: 909100 -11561.7 -429.494 173.499 -429.494 -11497.7 62.8086 186.238 61.7391 -13500.9 GPRESSURE: 909100 499.205 -202.119 152.866 -214.206 739.414 -5.757 92.1903 5.75668 -1221.34 PRESSAVG: 909100 683.333 -126.833 78.8971 -126.833 667.38 53.1705 91.6766 48.6916 -1231.38 GPRESSAVG: 909100 688.911 -129.721 85.8339 -119.881 667.894 42.2262 88.6355 41.3087 -1227.12 ENERGY: 909100 6400.9192 12206.4035 4936.2096 244.8247 -113667.8404 1236.3223 1.6819 0.0000 35122.0542 -53519.4249 307.7176 -88641.4791 -53335.0107 307.3497 -12186.7455 5.7603 455542.5601 39.7783 43.2292 SMD 909200 -14.931 -9.34036 -3.68287 0 0 -10.8127 PRESSURE: 909200 -11161.4 -246.681 -0.703646 -246.681 -11561.3 -11.8807 6.64795 -3.01887 -12810.5 GPRESSURE: 909200 795.379 83.804 -66.7583 -167.077 851.257 0.0733103 -58.6712 -205.549 -817.838 PRESSAVG: 909200 591.967 -125.885 140.963 -125.885 692.757 -25.1684 148.817 -21.2309 -1322.76 GPRESSAVG: 909200 590.212 -124.685 123.486 -127.606 691.686 -8.61022 144.795 -17.3335 -1327.57 ENERGY: 909200 6421.5863 12133.9810 5001.5172 243.5641 -113460.5837 1263.3864 1.4620 0.0000 34894.5386 -53500.5480 305.7242 -88395.0866 -53316.0332 307.3939 -11844.3711 276.2659 456731.3773 -12.6792 -15.2242 SMD 909300 -14.3384 -9.78936 -3.98206 0 -0 92.7746 PRESSURE: 909300 -11761.8 16.2863 277.354 16.2863 -11627.4 36.6236 284.547 46.0095 -13413.2 GPRESSURE: 909300 541.509 167.875 206.189 62.5694 483.597 38.5297 197.233 -40.9857 -1321.01 PRESSAVG: 909300 506.719 -137.028 33.7837 -137.028 719.92 22.8037 39.1752 33.2674 -1265.39 GPRESSAVG: 909300 506.76 -134.225 38.8265 -139.822 726.982 17.9284 46.1097 33.602 -1259.73 ENERGY: 909300 6379.6174 12160.3631 4990.7864 262.0274 -113940.3088 1328.6028 2.3163 0.0000 35290.7466 -53525.8487 309.1956 -88816.5954 -53336.8635 307.5292 -12267.4729 -98.6338 455944.4856 -12.9169 -8.6639 SMD 909400 -14.2073 -9.43026 -3.80371 0 -0 30.4714 PRESSURE: 909400 -11971 -284.402 100.813 -284.402 -11441.9 34.7839 110.63 45.307 -13165.6 GPRESSURE: 909400 428.489 -164.502 140.366 -144.982 809.174 2.76343 41.6972 59.0133 -1345.12 PRESSAVG: 909400 532.918 -168.891 21.5326 -168.891 743.096 82.3587 30.3195 94.8436 -1305.39 GPRESSAVG: 909400 538.896 -170.164 35.2497 -164.033 737.051 80.8391 22.9276 88.3546 -1307.97 ENERGY: 909400 6431.1942 12205.0836 4969.3731 256.9641 -113798.1252 1305.9503 1.7176 0.0000 35120.9240 -53506.9185 307.7077 -88627.8425 -53327.6761 307.8890 -12192.8166 -35.8180 456591.9582 -9.7933 -10.6736 SMD 909500 -14.3211 -9.12115 -3.51099 0 0 -71.5668 PRESSURE: 909500 -11700 -184.317 -84.1908 -184.317 -11543.7 306.236 -74.005 316.539 -13166 GPRESSURE: 909500 750.201 2.46379 10.5129 -98.8452 1051.47 101.016 31.6954 244.689 -1197.34 PRESSAVG: 909500 586.891 -157.21 78.5824 -157.21 641.994 -23.1363 87.5306 -14.7219 -1226.3 GPRESSAVG: 909500 592.255 -169.179 72.005 -154.663 640.271 -32.4949 102.867 -8.36635 -1230.78 ENERGY: 909500 6349.9349 12284.6704 4984.1255 238.8046 -113837.5472 1568.7944 1.4177 0.0000 34881.3427 -53528.4571 305.6086 -88409.7998 -53339.5522 308.1220 -12136.5698 201.4462 454760.9147 0.8612 0.5801 SMD 909600 -15.024 -9.11532 -3.80138 0 -0 28.965 PRESSURE: 909600 -12243.2 -507.782 -134.388 -507.782 -11878.3 35.6333 -132.073 52.7592 -13599.1 GPRESSURE: 909600 300.795 -448.765 112.344 -337.316 735.606 -151.423 3.52026 -17.5885 -1358.23 PRESSAVG: 909600 639.731 -208.158 55.9817 -208.158 635.332 2.2054 61.2333 13.7908 -1222.31 GPRESSAVG: 909600 633.572 -199.93 61.1987 -215.788 642.087 15.4146 48.7651 18.655 -1218.5 ENERGY: 909600 6394.5033 12219.8910 4962.2995 242.2204 -113895.5667 1306.9388 1.7677 0.0000 35244.6229 -53523.3230 308.7915 -88767.9460 -53337.1754 307.8267 -12573.5320 -107.2780 454800.2201 17.5854 19.0538 SMD 909700 -15.2516 -9.1237 -3.5085 0 0 -73.1263 PRESSURE: 909700 -11946.5 -171.059 -99.6312 -171.059 -11738.6 107.011 -94.9271 117.29 -13037.9 GPRESSURE: 909700 663.909 -184.979 119.38 -416.292 879.423 46.1491 -18.4538 313.355 -872.447 PRESSAVG: 909700 521.647 -168.388 15.0065 -168.388 703.13 -77.1178 20.1209 -62.5682 -1169.71 GPRESSAVG: 909700 517.061 -158.826 7.82016 -167.682 704.221 -83.5315 26.4505 -79.5441 -1169.13 ENERGY: 909700 6444.4670 12225.0340 5047.0419 249.5686 -114063.2272 1478.4827 1.7803 0.0000 35096.9873 -53519.8654 307.4980 -88616.8526 -53340.3814 308.2706 -12240.9988 223.6283 454678.7482 18.3570 17.3836 SMD 909800 -14.9714 -8.99019 -3.03225 0 0 -238.921 PRESSURE: 909800 -11415.7 53.1578 -29.0987 53.1578 -11815.6 189.233 -9.62065 201.871 -13335.9 GPRESSURE: 909800 752.044 -88.0721 -130.779 -214.731 694.046 -26.634 85.2817 108.737 -1385.21 PRESSAVG: 909800 540.561 -63.9128 7.57652 -63.9128 586.854 -46.4535 18.5965 -34.2601 -1114.59 GPRESSAVG: 909800 541.673 -68.1326 18.4493 -65.8859 585.518 -47.3022 9.42123 -24.1507 -1127.51 ENERGY: 909800 6453.9611 12208.5806 5092.7834 268.2798 -113849.2559 1416.0032 2.8713 0.0000 35024.6829 -53382.0937 306.8645 -88406.7766 -53201.6068 308.3469 -12189.0439 20.2930 455555.3623 4.2764 -0.1062 SMD 909900 -15.2077 -8.85147 -3.43021 0 0 -101.019 PRESSURE: 909900 -11359.6 -34.9923 285.124 -34.9923 -11649.1 112.68 307.33 118.911 -13277.4 GPRESSURE: 909900 1141.5 -67.0987 231.991 -156.655 919.6 86.1405 251.767 -29.493 -910.583 PRESSAVG: 909900 669.008 -131.951 161.364 -131.951 624.653 13.7816 182.79 19.6016 -1332.81 GPRESSAVG: 909900 667.309 -135.222 155.855 -127.46 622.089 20.6423 176.342 19.1729 -1320.06 ENERGY: 909900 6418.4613 12066.1857 5011.5864 230.0521 -113780.1676 1441.2031 4.3149 0.0000 35140.3484 -53468.0156 307.8779 -88608.3640 -53288.0329 308.3782 -12095.3827 383.5054 455362.2547 -13.0502 -10.2215 SMDTITLE: TS CURRENT_POSITION FORCE SMD 910000 -15.3274 -9.30168 -3.63707 0 0 -29.505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 910000 -11238.4 -480.15 163.751 -480.15 -11860.2 -93.8146 173.408 -89.9257 -13691.5 GPRESSURE: 910000 1040.74 -216.227 -48.6658 -150.509 379.906 135.462 184.626 12.7049 -1286.02 PRESSAVG: 910000 592.525 -90.8567 76.7121 -90.8567 575.776 -18.4103 92.4746 -12.2789 -1218.02 GPRESSAVG: 910000 591.398 -86.3035 74.768 -89.0833 582.553 -19.1518 103.444 -12.3844 -1220.2 TIMING: 910000 CPU: 20766.1, 0.0227827/step Wall: 20766.1, 0.0227827/step, 32.2122 hours remaining, 176.097656 MB of memory 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 6398.1416 12324.5875 5024.8446 248.6665 -113704.7444 1422.4902 2.1000 0.0000 34937.4063 -53346.5078 306.0998 -88283.9142 -53162.0496 307.9560 -12263.3774 44.8757 455606.0618 -16.5729 -15.4147 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 -14.8327 -9.34269 -3.37514 0 0 -120.845 PRESSURE: 910100 -11403.2 -465.585 -79.4824 -465.585 -11500.8 111.875 -77.4587 113.922 -13547.3 GPRESSURE: 910100 990.888 -42.9061 -34.4506 -111.583 941.432 107.433 -64.0023 79.6047 -1304.39 PRESSAVG: 910100 565.918 -123.391 51.8689 -123.391 694.325 -98.7831 59.587 -94.8551 -1205.81 GPRESSAVG: 910100 565.657 -117.606 60.9889 -122.515 692.538 -99.4445 57.8907 -87.708 -1218 ENERGY: 910100 6366.2216 12272.8110 4995.5614 249.9962 -113606.6536 1293.6625 2.3810 0.0000 35128.6906 -53297.3293 307.7757 -88426.0198 -53115.7224 308.4887 -12150.4261 209.3105 455524.1688 18.1447 13.3975 SMD 910200 -14.8217 -9.28669 -3.37079 0 0 -122.704 PRESSURE: 910200 -11579.9 -383.281 -317.824 -383.281 -11914.2 -171.38 -312.758 -170.812 -13403.5 GPRESSURE: 910200 736.519 -111.319 -321.477 -254.966 490.626 -177.98 -25.1975 -280.383 -1117.42 PRESSAVG: 910200 663.031 -114.653 72.614 -114.653 659.606 12.9605 76.2886 11.6596 -1280.65 GPRESSAVG: 910200 663.543 -118.935 64.581 -121.042 651.987 5.44385 90.8116 -1.23837 -1267.46 ENERGY: 910200 6465.4692 12213.5292 5024.6381 244.8192 -113824.8200 1352.3239 1.4218 0.0000 35197.7418 -53324.8768 308.3807 -88522.6186 -53138.9903 307.6545 -12299.1957 36.5757 454726.8686 13.9941 16.0246 SMD 910300 -15.1989 -9.57803 -3.69918 0 0 -8.97147 PRESSURE: 910300 -11525.4 -219.397 371.07 -219.397 -11624 -144.712 376.765 -133.728 -13337.6 GPRESSURE: 910300 706.496 -202.744 372.786 -91.2804 829.401 -203.634 309.64 64.6076 -1399.75 PRESSAVG: 910300 522.3 -169.282 135.153 -169.282 676.93 -80.7273 141.829 -72.6093 -1170.43 GPRESSAVG: 910300 519.044 -174.203 135.789 -166.773 680.097 -79.0854 127.635 -70.9644 -1165.12 ENERGY: 910300 6372.1959 12203.5819 4993.4995 245.5412 -113244.1784 1136.2584 1.2898 0.0000 34989.1114 -53302.7001 306.5528 -88291.8116 -53115.3636 308.5460 -12162.3379 45.3832 456037.6098 9.6001 11.3395 SMD 910400 -15.3835 -9.49746 -3.83917 0 -0 39.3154 PRESSURE: 910400 -12052.4 -179.371 -352.305 -179.371 -11641 -342.81 -346.555 -337.229 -13562.4 GPRESSURE: 910400 208.094 -97.7278 -69.9072 -18.6017 441.908 -146.649 -20.2742 -181.372 -1217.2 PRESSAVG: 910400 626.553 -59.7628 84.8036 -59.7628 615.682 -51.7552 90.5939 -42.2502 -1202.49 GPRESSAVG: 910400 628.5 -55.1366 88.257 -54.3279 607.673 -54.6572 89.1286 -38.3099 -1203.93 ENERGY: 910400 6410.3329 12229.5439 4978.6442 226.2145 -113420.7139 1075.5128 0.6645 0.0000 35191.0898 -53308.7112 308.3224 -88499.8010 -53124.8815 308.2139 -12418.6107 -189.0671 455433.9470 13.2483 10.7469 SMD 910500 -15.2535 -9.28653 -3.96156 0 -0 81.4837 PRESSURE: 910500 -11902.2 -277.552 -75.2644 -277.552 -11653.2 -494.245 -64.7034 -489.645 -13646.5 GPRESSURE: 910500 382.687 -252.227 95.584 -351.204 508.044 -356.306 52.1271 -161.201 -1295.09 PRESSAVG: 910500 551.446 -81.8798 -11.919 -81.8798 733.647 -102.456 -3.27168 -98.1171 -1244.54 GPRESSAVG: 910500 551.723 -90.204 -16.0671 -94.6117 733.464 -95.3501 -1.20608 -99.985 -1251.54 ENERGY: 910500 6364.3500 12259.1978 4957.2315 249.7997 -113432.3264 1154.7834 2.1736 0.0000 35216.4633 -53228.3270 308.5447 -88444.7903 -53040.4168 308.8285 -12400.6363 -134.7860 455626.8929 13.5172 11.2169 SMD 910600 -15.2993 -9.16529 -3.77229 0 -0 15.3868 PRESSURE: 910600 -11740.4 -284.743 -234.194 -284.743 -11512 -122.132 -222.06 -111.15 -13697.2 GPRESSURE: 910600 556.189 -430.922 -76.926 -274.211 445.803 -67.3447 -195.873 2.34648 -1447.02 PRESSAVG: 910600 602.874 -216.887 -117.816 -216.887 672.491 -105.341 -106.6 -98.9704 -1330.59 GPRESSAVG: 910600 603.209 -204.097 -116.338 -218.337 684.976 -113.557 -106.993 -95.9248 -1325.61 ENERGY: 910600 6449.9214 12206.4193 5026.1220 248.2665 -113798.8186 1219.8618 2.4620 0.0000 35450.1521 -53195.6134 310.5922 -88645.7655 -53005.8166 309.3705 -12316.5095 -148.3412 455237.6899 -18.4077 -12.4748 SMD 910700 -15.3326 -9.16277 -3.34229 0 0 -134.339 PRESSURE: 910700 -11520.4 2.14441 -18.7144 2.14441 -11537.6 -32.2789 -10.7194 -14.3248 -13369.2 GPRESSURE: 910700 850.641 -186.386 41.1444 56.0107 571.428 -110.022 2.53033 116.819 -1371.26 PRESSAVG: 910700 605.669 -108.275 -155.371 -108.275 743.758 -112.194 -149.258 -94.8645 -1386.11 GPRESSAVG: 910700 607.099 -107.409 -151.773 -109.102 730.6 -106.699 -158.239 -101.391 -1382.9 ENERGY: 910700 6409.9903 12154.5323 4994.5677 239.8149 -113467.1011 1260.8243 2.4395 0.0000 35229.3080 -53175.6241 308.6573 -88404.9321 -52990.7813 309.2063 -12142.4180 16.9369 456239.4495 -12.2283 -15.0673 SMD 910800 -15.0445 -8.97775 -3.49234 0 0 -82.5613 PRESSURE: 910800 -11370.4 303.394 360.289 303.394 -11407.7 -101 363.21 -86.6373 -13399.5 GPRESSURE: 910800 740.472 -47.7584 221.672 78.0976 779.658 -122.011 275.359 -32.8965 -1233.09 PRESSAVG: 910800 662.878 -84.2852 -31.6686 -84.2852 721.195 -18.6607 -24.9538 -3.55616 -1376.77 GPRESSAVG: 910800 654.888 -97.5206 -31.5369 -77.7649 726.352 -24.6549 -7.95586 -1.02454 -1380.23 ENERGY: 910800 6344.3391 12356.8014 4999.7026 235.3321 -113602.7000 1226.9419 1.9509 0.0000 35299.7706 -53137.8615 309.2746 -88437.6320 -52949.0924 308.9020 -12059.1940 95.6787 455823.7145 2.4335 0.3357 SMD 910900 -14.7601 -9.2078 -3.65395 0 0 -26.7665 PRESSURE: 910900 -10776.1 62.0744 361.733 62.0744 -11436.2 -75.4489 365.792 -54.003 -13202.9 GPRESSURE: 910900 993.242 25.7371 144.023 37.2679 733.299 -43.6607 286.278 -114.911 -974.073 PRESSAVG: 910900 664.227 -117.344 8.03176 -117.344 706.747 17.0793 10.2316 36.7681 -1341.93 GPRESSAVG: 910900 661.097 -103.54 4.5587 -110.599 709.516 18.4767 13.7937 33.7063 -1336.78 ENERGY: 910900 6352.5027 12225.5514 4925.8936 217.9845 -113702.6362 1407.9888 1.4710 0.0000 35389.5954 -53181.6488 310.0616 -88571.2442 -52991.0017 308.8703 -11805.0532 250.8225 455185.6744 9.6830 11.2783 SMD 911000 -14.7595 -9.58226 -3.50455 0 0 -79.0133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 911000 -11702.9 73.5184 83.6331 73.5184 -11697 -281.264 85.2828 -273.6 -13449.2 GPRESSURE: 911000 512.043 -190.992 39.4867 2.56111 472.708 -210.844 76.0177 -12.4823 -1195.94 PRESSAVG: 911000 717.633 85.8256 96.8504 85.8256 667.031 -49.1822 100.989 -32.2244 -1376.07 GPRESSAVG: 911000 727.431 78.208 92.338 87.5323 663.934 -45.2513 90.8943 -26.2866 -1377.13 TIMING: 911000 CPU: 20789, 0.0229202/step Wall: 20789, 0.0229202/step, 32.4002 hours remaining, 176.097656 MB of memory 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 6432.2771 12230.0632 4990.9301 252.5527 -113741.5941 1421.3359 0.3318 0.0000 35233.4936 -53180.6099 308.6940 -88414.1035 -52991.3757 309.4202 -12283.0549 -70.3947 455563.3160 2.8647 4.7437 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 -14.7393 -9.36225 -3.67524 0 0 -20.0652 PRESSURE: 911100 -11623.8 183.836 3.31838 183.836 -11528.9 -266.468 9.60248 -260.438 -13985.3 GPRESSURE: 911100 616.403 61.6678 73.4666 -16.6077 497.048 -189.103 50.8657 -273.681 -1540.11 PRESSAVG: 911100 662.842 -44.5323 47.9718 -44.5323 626.451 18.542 50.3831 25.2268 -1365.09 GPRESSAVG: 911100 668.907 -42.3731 49.3159 -56.8409 629.217 20.2263 46.9658 21.7423 -1370.41 ENERGY: 911100 6340.1077 12322.2389 4946.2098 254.5139 -113322.9524 1082.5220 0.9956 0.0000 35220.6177 -53155.7469 308.5811 -88376.3646 -52961.6466 309.2599 -12379.3356 -142.2203 455536.9850 -25.2646 -24.0949 SMD 911200 -15.0727 -9.33845 -3.96177 0 -0 79.1274 PRESSURE: 911200 -11795.9 170.284 111.883 170.284 -11910.3 -52.7754 116.413 -36.7575 -13954.8 GPRESSURE: 911200 511.213 280.197 112.473 39.2603 430.208 -25.5832 297.974 -33.5726 -1406.37 PRESSAVG: 911200 727.766 34.7234 122.806 34.7234 675.836 -33.4038 129.041 -23.0249 -1372.48 GPRESSAVG: 911200 726.368 32.3142 117.649 41.5958 669.175 -41.4844 128.109 -24.8187 -1368.17 ENERGY: 911200 6427.9409 12266.8451 5005.1651 242.2587 -113416.9917 1231.3198 1.7432 0.0000 35044.4239 -53197.2950 307.0374 -88241.7189 -53009.8096 308.8867 -12553.6605 -154.9832 454875.8906 10.3727 9.1249 SMD 911300 -15.181 -9.00282 -3.91698 0 -0 63.2191 PRESSURE: 911300 -11549.2 123.525 -5.00733 123.525 -11095.2 250.343 -1.17119 262.724 -13229.7 GPRESSURE: 911300 885.215 18.7934 12.072 105.545 970.831 105.086 101.703 221.785 -804.439 PRESSAVG: 911300 594.216 -89.0824 73.2718 -89.0824 575.801 46.6761 78.9753 62.9469 -1187.57 GPRESSAVG: 911300 597.127 -80.3857 81.9521 -91.0229 578.035 60.08 79.4591 50.9943 -1197.58 ENERGY: 911300 6401.4883 12270.1693 5008.6272 262.7281 -113506.1045 1134.4451 1.2790 0.0000 35237.3998 -53189.9677 308.7282 -88427.3675 -53000.4859 309.0339 -11958.0440 350.5356 454943.8936 -5.8522 -7.4713 SMD 911400 -15.5949 -9.44397 -3.54048 0 0 -67.9227 PRESSURE: 911400 -11853.5 94.6041 -59.2246 94.6041 -11603 -65.3305 -51.3724 -52.3117 -13391.4 GPRESSURE: 911400 352.803 -5.83055 -140.925 202.309 370.172 -196.532 -10.0917 41.0724 -1317.91 PRESSAVG: 911400 632.871 -106.194 -13.7739 -106.194 644.881 74.848 -7.07526 90.6941 -1298.74 GPRESSAVG: 911400 634.845 -108.212 -22.9078 -106.322 634.637 65.1471 -7.14627 101.633 -1289.32 ENERGY: 911400 6516.2531 12239.5906 5039.8922 247.1590 -113579.7414 1207.7702 1.5014 0.0000 35163.4363 -53164.1385 308.0802 -88327.5748 -52979.2421 309.0625 -12282.6510 -198.3119 455053.7921 -6.9965 -6.6112 SMD 911500 -15.267 -9.3554 -3.24807 0 0 -169.852 PRESSURE: 911500 -11546.1 -170.392 197.265 -170.392 -11367.1 102.234 208.093 112.792 -13311 GPRESSURE: 911500 673.241 -154.389 -103.511 -258.637 783.663 0.452786 73.6589 -170.278 -1201.56 PRESSAVG: 911500 530.116 -84.0356 1.04188 -84.0356 700.844 60.0716 5.11165 70.0567 -1243.4 GPRESSAVG: 911500 521.85 -83.7138 5.36186 -82.8572 704.997 64.9705 12.3318 64.7623 -1246.72 ENERGY: 911500 6462.7362 12202.9050 5025.2371 233.2403 -113499.7642 1289.2011 1.2386 0.0000 35135.7622 -53149.4437 307.8377 -88285.2059 -52964.1534 308.7709 -12074.7049 85.1153 455384.8531 -4.1461 -6.6252 SMD 911600 -14.9995 -9.28855 -4.08407 0 -0 120.224 PRESSURE: 911600 -11352.5 164.35 375.9 164.35 -11350.7 -116.879 387.467 -115.673 -13217 GPRESSURE: 911600 935.925 -104.501 99.8525 39.8142 802.086 -50.5886 151.221 -20.1229 -1093.69 PRESSAVG: 911600 657.977 -92.0555 -24.6821 -92.0555 647.051 -23.2266 -10.9211 -19.9126 -1278.06 GPRESSAVG: 911600 651.894 -97.3431 -25.5323 -95.1108 651.714 -31.9609 -8.78897 -17.5208 -1276.7 ENERGY: 911600 6460.3999 12341.2289 4972.7308 253.7927 -113689.3991 1356.4423 2.0520 0.0000 35255.5090 -53047.2434 308.8868 -88302.7524 -52861.4270 309.2432 -11973.4011 214.7743 455991.4769 8.9905 8.9679 SMD 911700 -14.907 -9.6351 -4.53912 0 -0 277.956 PRESSURE: 911700 -11624.9 -447.295 71.8253 -447.295 -11732.8 -239.953 78.611 -242.435 -13445.2 GPRESSURE: 911700 515.755 -318.892 -26.7283 -291.197 518.244 -256.476 109.048 -106.512 -1198.44 PRESSAVG: 911700 595.447 2.56269 17.9895 2.56269 621.328 -77.9413 28.0253 -77.5771 -1267.39 GPRESSAVG: 911700 599.623 1.79679 21.2001 5.10766 625.203 -75.8988 18.7859 -68.3783 -1259.72 ENERGY: 911700 6455.7457 12260.7464 5009.1218 248.0357 -114042.6764 1579.4601 1.1310 0.0000 35355.6184 -53132.8174 309.7639 -88488.4358 -52941.5170 309.5225 -12267.6576 -54.8121 456014.1352 -16.8730 -11.6315 SMD 911800 -15.284 -9.0104 -3.95402 0 -0 74.3482 PRESSURE: 911800 -11292 61.4023 112.963 61.4023 -11827.7 -36.2227 117.239 -24.8556 -14004.1 GPRESSURE: 911800 879.801 37.5895 33.3077 71.7808 748.203 -22.3206 152.993 -60.9321 -1671.09 PRESSAVG: 911800 655.724 -32.6243 44.0781 -32.6243 591.265 -43.606 49.2678 -38.7704 -1239.35 GPRESSAVG: 911800 664.08 -35.3687 41.9583 -30.7407 592.227 -33.2026 48.4106 -31.1177 -1244.21 ENERGY: 911800 6525.3411 12199.4401 5090.4653 254.6250 -113500.8071 1166.6513 1.1612 0.0000 35104.4255 -53158.6976 307.5631 -88263.1231 -52971.2581 309.0122 -12374.5916 -14.3603 455893.2216 2.5474 4.0314 SMD 911900 -15.5013 -8.84113 -2.62749 0 0 -386.828 PRESSURE: 911900 -11865.5 -279.74 -390.813 -279.74 -12110.2 36.9422 -380.112 51.9044 -14316.4 GPRESSURE: 911900 274.92 -214.218 -142.316 -68.7359 674.873 125.423 -74.2681 47.5837 -1835.66 PRESSAVG: 911900 628.246 -66.7897 45.7225 -66.7897 747.171 -13.5168 52.5665 -0.619945 -1356.19 GPRESSAVG: 911900 625 -66.5358 47.4272 -65.9107 752.856 -23.9856 60.6681 -21.0812 -1353.8 ENERGY: 911900 6504.1852 12466.0525 5029.0085 255.1656 -113646.9127 1217.4692 0.8608 0.0000 34958.7943 -53215.3766 306.2872 -88174.1708 -53025.1379 308.7257 -12764.0238 -295.2895 455354.9241 6.4081 8.0171 SMD 912000 -15.4179 -8.82208 -3.0246 0 0 -249.222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 912000 -11879.1 -111.158 -133.3 -111.158 -11911.4 40.3013 -122.387 37.7056 -14123 GPRESSURE: 912000 318.115 -147.155 76.6112 -169.49 636.358 -81.5955 -53.9949 35.9291 -1887.96 PRESSAVG: 912000 664.79 -6.51368 32.0531 -6.51368 740.758 -37.6251 42.2082 -31.9329 -1352.92 GPRESSAVG: 912000 661.165 3.37513 26.5677 -8.43918 730.821 -38.0016 39.3021 -23.9405 -1356.9 TIMING: 912000 CPU: 20811.8, 0.0228543/step Wall: 20811.8, 0.0228543/step, 32.3007 hours remaining, 176.097656 MB of memory 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 6442.0025 12255.1704 4999.5855 266.5732 -113433.5349 1118.3368 1.6700 0.0000 35133.8753 -53216.3213 307.8212 -88350.1965 -53032.1270 308.9064 -12637.8164 -311.1631 455367.2041 17.5418 11.6964 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 -15.0039 -9.17443 -3.55656 0 0 -64.7671 PRESSURE: 912100 -11369.2 347.455 57.5462 347.455 -12148.8 -41.1582 61.0988 -44.8372 -13000.3 GPRESSURE: 912100 879.015 486.063 -84.9769 302.297 462.588 -137.296 110.166 -118.953 -781.035 PRESSAVG: 912100 688.677 -18.3883 -94.8446 -18.3883 523.003 120.519 -89.3369 116.627 -1177.74 GPRESSAVG: 912100 687.011 -28.6765 -87.271 -18.2431 522.211 124.412 -84.9638 121.752 -1179.72 ENERGY: 912100 6535.4130 12262.0005 5044.4710 244.9774 -113734.4658 1341.1905 2.1205 0.0000 35112.6188 -53191.6741 307.6349 -88304.2929 -53011.6709 309.4000 -12172.7482 186.8560 455215.7431 11.3124 9.8338 SMD 912200 -14.6569 -9.56526 -3.87071 0 -0 44.0188 PRESSURE: 912200 -11361.8 -86.1308 232.586 -86.1308 -11929.7 -70.0872 238.976 -57.17 -13332.6 GPRESSURE: 912200 768.017 -142.671 85.2143 -42.8101 572.599 57.0469 97.6535 -228.519 -1176.77 PRESSAVG: 912200 681.522 3.37688 55.6642 3.37688 531.796 9.5291 61.7167 12.742 -1285.79 GPRESSAVG: 912200 681.08 14.5133 60.7506 0.785783 531.775 0.0110591 54.7122 10.8606 -1290.47 ENERGY: 912200 6426.3609 12319.3655 5033.6574 264.5824 -113638.5699 1287.4697 2.4905 0.0000 35215.9617 -53088.6818 308.5404 -88304.6435 -52900.9255 308.9184 -12208.0209 54.6161 456444.6490 -24.1587 -25.8711 LDB: ============= START OF LOAD BALANCING ============== 20825.1 LDB: ============== END OF LOAD BALANCING =============== 20825.1 SMD 912300 -14.5197 -9.44427 -3.65447 0 0 -31.451 PRESSURE: 912300 -11576.1 -117.319 191.987 -117.319 -11101.5 240.966 195.259 245.995 -13000.8 GPRESSURE: 912300 758.084 -258.716 167.702 -222.255 815.408 193.481 231.515 132.544 -1089.54 PRESSAVG: 912300 574.304 -80.5022 106.185 -80.5022 631.489 63.8472 109.997 70.5626 -1204.22 GPRESSAVG: 912300 565.059 -94.4398 99.6355 -73.0686 637.524 67.8779 120.348 67.4995 -1201.7 ENERGY: 912300 6450.2800 12389.4974 4992.5033 243.7995 -113706.7312 1392.6065 1.6624 0.0000 35087.3081 -53149.0740 307.4132 -88236.3821 -52964.9464 309.5793 -11892.8244 161.3183 456594.4468 0.5254 0.2951 LDB: ============= START OF LOAD BALANCING ============== 20827.4 LDB: TIME 20827.4 LOAD: AVG 1.56279 MAX 1.61425 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28281 LDB: TIME 20827.4 LOAD: AVG 1.56279 MAX 1.61425 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28281 LDB: ============== END OF LOAD BALANCING =============== 20827.4 SMD 912400 -14.7617 -9.3007 -3.38982 0 0 -123.737 PRESSURE: 912400 -11736.8 -378.444 -157.261 -378.444 -11323 431.58 -160.136 436.213 -13093.8 GPRESSURE: 912400 140.972 -290.648 120.566 -250.746 558.198 172.226 78.1406 299.822 -1346.83 PRESSAVG: 912400 659.026 -86.0836 89.8564 -86.0836 663.386 79.2289 91.1466 82.8455 -1346.25 GPRESSAVG: 912400 671.759 -80.9182 96.6933 -91.5708 661.158 84.9029 79.7669 88.0566 -1339.25 ENERGY: 912400 6376.9657 12332.0870 4965.3845 233.2336 -113646.6022 1206.4599 1.9901 0.0000 35356.4047 -53174.0766 309.7708 -88530.4813 -52981.0053 309.0540 -12051.2291 -215.8873 456976.1014 -7.9478 -2.1111 SMD 912500 -15.5435 -9.36843 -3.15415 0 0 -205.953 PRESSURE: 912500 -12137.4 -148.918 274.309 -148.918 -11244.8 198.404 270.814 199.28 -13633.3 GPRESSURE: 912500 423.121 6.35581 442.095 -50.1829 596.883 79.8421 327.62 303.409 -1512.8 PRESSAVG: 912500 623.92 -195.794 169.541 -195.794 627.945 -37.2623 163.385 -32.0491 -1189.46 GPRESSAVG: 912500 634.825 -193.175 151.114 -196.794 624.291 -36.6034 172.843 -44.5754 -1186.28 ENERGY: 912500 6352.3261 12298.1983 5021.3747 248.7347 -113554.7884 1218.8811 1.4259 0.0000 35181.5306 -53232.3170 308.2387 -88413.8476 -53038.7990 308.3656 -12338.4824 -164.2669 456370.0724 20.8028 24.2800 SMD 912600 -15.6043 -9.34214 -3.52808 0 0 -76.3978 PRESSURE: 912600 -11641.9 257.887 531.15 257.887 -11245.7 348.67 526.338 350.29 -12767.7 GPRESSURE: 912600 934.534 198.546 228.987 -9.38845 1158.93 280.803 423.501 392.434 -780.423 PRESSAVG: 912600 617.75 -114.56 191.302 -114.56 696.997 4.05386 189.631 3.16992 -1393.81 GPRESSAVG: 912600 616.211 -104.012 203.137 -113.905 697.219 5.81732 179.636 14.3018 -1395.27 ENERGY: 912600 6398.1159 12254.7642 5046.9509 258.4754 -113687.9393 1414.8850 0.8753 0.0000 35043.9729 -53269.8996 307.0335 -88313.8726 -53080.3702 308.0303 -11885.1096 437.6818 455019.5571 -26.3552 -27.2788 SMD 912700 -15.3932 -9.2368 -4.52985 0 -0 271.262 PRESSURE: 912700 -12057.8 -100.203 511.079 -100.203 -11356.1 37.5205 502.238 33.8758 -13529 GPRESSURE: 912700 367.344 -106.646 186.094 -17.3485 907.475 4.77306 259.002 -55.5293 -1349.1 PRESSAVG: 912700 564.829 -9.84783 143.514 -9.84783 587.926 40.1466 137.484 39.0063 -1183.6 GPRESSAVG: 912700 555.234 -19.0107 139.074 2.50295 589.826 37.8017 144.942 31.6216 -1182.21 ENERGY: 912700 6428.3472 12162.1446 5026.4178 226.2965 -113685.2344 1278.0025 1.5193 0.0000 35214.3961 -53348.1104 308.5266 -88562.5065 -53163.4066 307.4774 -12314.3080 -24.7595 455682.0242 -10.2831 -12.3820 SMD 912800 -15.2883 -9.28976 -4.54334 0 -0 275.602 PRESSURE: 912800 -11846.5 -105.17 145.638 -105.17 -12425 140.948 138.047 130.057 -13355.4 GPRESSURE: 912800 561.566 7.46585 198.615 56.668 154.236 72.4321 140.087 168.703 -1424.91 PRESSAVG: 912800 741.336 -110.218 91.2399 -110.218 616.122 23.3021 81.0007 17.5528 -1219.17 GPRESSAVG: 912800 737.161 -100.54 95.5865 -110.607 616.609 19.8632 70.5483 21.2418 -1220.28 ENERGY: 912800 6489.5712 12291.1298 5003.6338 245.0328 -113572.8880 1160.8050 3.2657 0.0000 35096.5104 -53282.9393 307.4938 -88379.4497 -53107.1460 308.3939 -12542.2863 -236.3694 455351.9692 46.0953 44.4954 SMD 912900 -14.9285 -8.83432 -3.72906 0 0 -7.62351 PRESSURE: 912900 -11245.5 -99.0884 462.405 -99.0884 -11630.5 71.1305 460.645 61.6205 -13145.3 GPRESSURE: 912900 855.212 -129.323 434.808 -24.7441 881.794 -50.1469 485.912 -81.6361 -1039.12 PRESSAVG: 912900 681.191 -27.0226 189.149 -27.0226 476.858 60.2698 184.913 49.8285 -1186.73 GPRESSAVG: 912900 678.379 -35.4937 195.784 -27.6368 470.585 64.3494 184.933 46.9065 -1188.11 ENERGY: 912900 6390.5617 12254.3664 5036.3258 242.1520 -113430.9171 1146.7400 2.6610 0.0000 35008.0717 -53350.0386 306.7190 -88358.1103 -53167.1384 307.7460 -12007.0534 232.6302 455876.0940 -9.5607 -13.0489 SMD 913000 -15.0152 -8.62106 -3.2653 0 0 -169.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 913000 -11774.6 -261.973 218.222 -261.973 -11725.5 65.244 220.19 55.6995 -13503.5 GPRESSURE: 913000 410.496 -226.392 169.536 -319.815 701.573 111.659 169.63 94.5818 -1334.51 PRESSAVG: 913000 615.954 -17.6792 147.601 -17.6792 559.256 69.5172 148.853 56.8328 -1169.85 GPRESSAVG: 913000 619.664 -14.3963 144.382 -13.4222 567.739 56.2899 151.028 70.6297 -1170.05 TIMING: 913000 CPU: 20834.7, 0.022873/step Wall: 20834.7, 0.022873/step, 32.3208 hours remaining, 176.097656 MB of memory 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 6403.4828 12232.4774 5021.4801 250.5043 -113827.7768 1349.5547 2.2613 0.0000 35171.9268 -53396.0892 308.1545 -88568.0161 -53207.3166 308.8895 -12334.5226 -74.1475 454268.6916 1.7868 5.7843 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 -15.3166 -9.21531 -4.04859 0 -0 102.685 PRESSURE: 913100 -11264.7 -238.748 150.419 -238.748 -11507.9 15.0079 151.577 -1.40265 -13326 GPRESSURE: 913100 912.825 -256.173 299.385 -114.25 928.569 69.3127 225.835 -179.272 -1102.08 PRESSAVG: 913100 660.948 -105.667 197.336 -105.667 703.97 47.0072 198.2 36.0593 -1352.31 GPRESSAVG: 913100 656.103 -94.1503 187.049 -113.256 708.655 52.6658 198.1 24.7015 -1357.8 ENERGY: 913100 6300.2089 12200.4349 5040.9640 262.0385 -113868.9250 1482.5269 2.2316 0.0000 35274.9724 -53305.5478 309.0574 -88580.5202 -53116.7554 309.1112 -12032.8553 246.4386 455250.7889 4.2035 2.3197 SMD 913200 -14.8057 -9.30432 -4.24284 0 -0 169.82 PRESSURE: 913200 -11560.4 25.8817 343.296 25.8817 -11537.5 -124.141 338.298 -137.95 -13552.4 GPRESSURE: 913200 748.541 -31.4964 479.054 -123.168 530.255 66.9051 238.047 -12.6978 -1224.62 PRESSAVG: 913200 732.572 -20.7415 279.012 -20.7415 649.801 44.2444 275.104 28.4268 -1415.42 GPRESSAVG: 913200 732.487 -30.9894 287.981 -37.3021 641.296 53.6415 272.622 21.5756 -1406.53 ENERGY: 913200 6409.6145 12068.2721 5086.0372 247.8554 -113661.1835 1323.3381 0.9271 0.0000 35136.0800 -53389.0591 307.8405 -88525.1391 -53202.6707 308.8162 -12216.7600 18.0582 456335.4753 -11.0171 -10.9163 SMD 913300 -14.6616 -9.16265 -3.47351 0 0 -97.7899 PRESSURE: 913300 -11181.9 -147.625 506.185 -147.625 -11443.9 -153.802 505.926 -165.69 -13588.9 GPRESSURE: 913300 933.12 -46.4316 380.854 56.9615 730.953 -189.944 300.734 -153.324 -1418.19 PRESSAVG: 913300 746.715 -56.2269 244.364 -56.2269 625.662 42.8012 242.839 28.4532 -1364.66 GPRESSAVG: 913300 758.206 -65.6775 250.066 -50.4728 619.377 37.615 240.287 38.657 -1365.04 ENERGY: 913300 6406.5523 12297.7025 5035.3813 251.8046 -113540.0163 1143.7336 0.8857 0.0000 35126.8249 -53277.1313 307.7594 -88403.9562 -53097.0776 308.3900 -12071.5734 81.9600 455773.3601 2.5722 4.1803 SMD 913400 -15.3538 -8.82577 -3.47611 0 0 -97.2313 PRESSURE: 913400 -11463 -176.316 116.089 -176.316 -11577.3 -112.181 121.777 -127.827 -13255.1 GPRESSURE: 913400 828.713 -28.8609 -7.36537 -124.892 726.731 -148.059 130.719 -190.1 -968.287 PRESSAVG: 913400 765.03 -42.3833 201.967 -42.3833 636.345 -111.896 204.01 -127.632 -1278.57 GPRESSAVG: 913400 756.447 -34.8683 197.475 -37.4113 643.924 -108.598 211.959 -120.853 -1287.09 ENERGY: 913400 6327.2050 12359.3181 5045.8730 252.0916 -113754.0181 1373.9677 1.2482 0.0000 35188.6912 -53205.6234 308.3014 -88394.3146 -53013.2478 309.0492 -12098.4656 195.7189 455980.6567 40.9342 37.7617 SMD 913500 -15.3335 -9.08442 -3.83604 0 -0 27.4587 PRESSURE: 913500 -11268.4 -41.4824 113.832 -41.4824 -11334.1 -60.5371 116.302 -63.0022 -13737.2 GPRESSURE: 913500 668.529 64.9204 176.841 -79.0996 631.012 -113.845 17.9911 -259.403 -1571.48 PRESSAVG: 913500 744.549 -95.3218 93.9743 -95.3218 637.79 -23.9442 98.7015 -30.1021 -1423.7 GPRESSAVG: 913500 744.894 -103.581 81.9627 -97.4183 634.321 -20.1774 109.56 -37.8417 -1426.67 ENERGY: 913500 6361.4191 12266.0399 5005.5515 266.9473 -113517.5153 1191.4963 1.7663 0.0000 35307.2176 -53117.0773 309.3399 -88424.2949 -52925.9603 308.6452 -12113.2456 -90.6476 456879.5446 -13.7873 -15.8195 SMD 913600 -14.9758 -9.56852 -3.8558 0 -0 33.9744 PRESSURE: 913600 -11375 232.514 -83.3983 232.514 -11681.8 -1.20904 -80.3854 -3.13847 -13510.9 GPRESSURE: 913600 695.541 201.545 -28.055 83.9166 402.89 -70.7343 70.1429 -64.57 -1414.55 PRESSAVG: 913600 816.28 -55.225 97.502 -55.225 576.502 42.4803 99.8779 39.6169 -1305.7 GPRESSAVG: 913600 805.878 -61.1034 102.383 -54.2803 579.68 26.3229 99.9703 43.1512 -1295.46 ENERGY: 913600 6449.2063 12163.2040 5023.5241 253.2162 -113745.8788 1300.4136 1.6277 0.0000 35475.6060 -53079.0809 310.8152 -88554.6869 -52889.0828 309.3360 -12189.2241 -105.3733 456373.3531 29.0270 30.0322 SMD 913700 -14.871 -9.28568 -3.57914 0 0 -62.4821 PRESSURE: 913700 -11472.9 363.031 90.4519 363.031 -11306.9 64.3684 89.5257 62.3337 -13550.6 GPRESSURE: 913700 675.732 123.961 123.06 155.871 623.688 33.507 46.239 274.622 -1471.45 PRESSAVG: 913700 612.716 -48.9141 65.8359 -48.9141 618.493 70.4251 64.2682 69.2785 -1287.43 GPRESSAVG: 913700 627.852 -37.4787 59.8466 -45.8454 620.514 79.1978 58.5348 65.8762 -1291.43 ENERGY: 913700 6437.9849 12330.9371 5050.7579 257.3330 -113401.0051 1058.6563 0.7897 0.0000 35205.4756 -53059.0705 308.4485 -88264.5460 -52870.7406 309.3684 -12110.1006 -57.3420 457160.5533 -18.7401 -14.3540 SMD 913800 -15.0625 -9.24965 -3.10101 0 0 -228.931 PRESSURE: 913800 -11881.8 -2.17066 13.9868 -2.17066 -11981.4 -158.635 24.7191 -169.499 -14232.6 GPRESSURE: 913800 294.118 -166.469 -112.241 -33.2375 111.136 -62.8398 -52.7933 -147.439 -1887.95 PRESSAVG: 913800 698.385 -76.184 -13.0173 -76.184 635.426 -23.9984 -10.4599 -30.5106 -1298.39 GPRESSAVG: 913800 702.475 -73.7509 -7.07054 -79.9922 628.726 -21.4901 -5.58902 -36.8832 -1299.09 ENERGY: 913800 6460.5062 12071.2835 5049.1149 234.8492 -113563.9992 1176.4437 2.2952 0.0000 35408.3384 -53161.1679 310.2258 -88569.5064 -52967.5462 309.2362 -12698.6038 -494.2322 456898.8312 11.8062 10.7023 SMD 913900 -15.4616 -9.01048 -3.19971 0 0 -194.989 PRESSURE: 913900 -11162.5 -153.139 225.757 -153.139 -11767.9 -293.146 238.833 -303.535 -13727.5 GPRESSURE: 913900 738.495 -130.662 234.585 -28.4939 491.37 -317.407 188.19 -102.554 -1382.64 PRESSAVG: 913900 854.346 -3.96561 167.47 -3.96561 587.041 -109.21 178.989 -119.682 -1440.1 GPRESSAVG: 913900 843.846 0.586058 167.864 -16.922 593.515 -108.107 177.422 -114.139 -1439.09 ENERGY: 913900 6484.2849 12248.9596 5007.2562 258.4828 -113708.2500 1351.4802 3.7360 0.0000 35117.1664 -53236.8839 307.6748 -88354.0503 -53056.8482 308.9557 -12219.3168 -50.9265 456566.5261 0.4289 -0.5772 SMD 914000 -15.077 -9.04566 -3.74216 0 0 -6.89247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 914000 -11503.7 -416.662 442.183 -416.662 -11468 -256.77 456.465 -273.31 -13786.6 GPRESSURE: 914000 687.709 -110.036 262.392 -98.4067 967.403 -160.558 239.273 -283.186 -1401.29 PRESSAVG: 914000 758.777 -75.1343 130.773 -75.1343 619.896 -111.166 144.292 -124.753 -1459.14 GPRESSAVG: 914000 764.412 -75.1474 141.878 -61.1222 623.669 -113.354 144.395 -124.919 -1453.12 TIMING: 914000 CPU: 20857.6, 0.0229174/step Wall: 20857.6, 0.0229174/step, 32.3772 hours remaining, 176.097656 MB of memory 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 6485.9556 12209.4993 4994.3273 225.8348 -113413.4943 1222.1117 3.3578 0.0000 35108.0189 -53164.3888 307.5946 -88272.4077 -52978.4377 308.4221 -12252.7859 84.6092 456166.3109 -26.8238 -21.6797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 914000 SMD 914100 -14.8057 -9.38954 -3.78703 0 -0 8.34783 PRESSURE: 914100 -11982 -464.475 394.827 -464.475 -11879.3 -162.426 410.58 -163.921 -13902.3 GPRESSURE: 914100 327.315 -140.487 214.75 -186.877 188.126 -107.613 217.736 -188.534 -1706.68 PRESSAVG: 914100 822.843 -83.663 117.817 -83.663 684.515 -61.953 132.351 -70.375 -1380.19 GPRESSAVG: 914100 828.67 -85.255 107.633 -80.1783 677.248 -59.5813 123.48 -78.9088 -1387.35 ENERGY: 914100 6346.4273 12298.4381 5043.5618 253.8660 -113030.4636 906.0125 2.1096 0.0000 35005.9389 -53174.1095 306.7003 -88180.0484 -52989.3626 308.3178 -12587.8711 -397.0787 457032.6443 42.3907 39.5228 SMD 914200 -14.7773 -9.26302 -3.47821 0 0 -99.2817 PRESSURE: 914200 -11630.2 -173.992 -99.2581 -173.992 -11740.5 -163.476 -91.7722 -159.795 -13120.9 GPRESSURE: 914200 876.274 -253.5 -6.62547 -197.566 475.588 -298.837 -14.0823 -309.282 -900.705 PRESSAVG: 914200 686.946 -99.8996 113.558 -99.8996 586.217 -141.73 125.102 -140.03 -1338.45 GPRESSAVG: 914200 680.429 -102.971 111.581 -97.2288 590.883 -143.916 134.387 -133.044 -1335.85 ENERGY: 914200 6416.3538 12183.5921 5035.8478 245.7537 -113517.1402 1183.5200 1.7148 0.0000 35384.8535 -53065.5044 310.0201 -88450.3579 -52885.2884 309.1233 -12163.8759 150.3855 455413.3351 -21.7628 -21.5142 SMD 914300 -15.209 -8.88787 -3.3526 0 0 -143.265 PRESSURE: 914300 -11594.1 -340.592 420.734 -340.592 -11176.7 318.067 429.658 329.271 -13070.8 GPRESSURE: 914300 863.22 -121.876 450.134 -50.8895 1037.1 7.82213 219.871 -209.441 -880.72 PRESSAVG: 914300 601.728 -57.6724 11.1884 -57.6724 580.301 -9.72826 20.3209 -6.52224 -1186.44 GPRESSAVG: 914300 591.976 -59.9218 17.8169 -60.6558 584.254 -18.5456 15.9558 -5.96894 -1192.64 ENERGY: 914300 6472.1069 12219.9134 5015.5663 256.0019 -113411.5950 1212.2761 2.8417 0.0000 35182.8170 -53050.0716 308.2500 -88232.8886 -52873.7628 309.6680 -11947.2157 339.8677 455472.8942 -1.4705 -5.4704 SMD 914400 -15.1405 -9.20509 -3.47608 0 0 -100.716 PRESSURE: 914400 -11466.8 -137.643 119.222 -137.643 -11075.2 291.176 130.515 309.219 -13356.9 GPRESSURE: 914400 983.703 -97.865 179.743 55.1445 515.938 143.827 65.074 190.739 -1341.54 PRESSAVG: 914400 706.751 -96.5158 144.171 -96.5158 603.822 38.6859 151.818 50.305 -1308.91 GPRESSAVG: 914400 714.79 -96.338 149.012 -96.5708 597.544 47.2455 142.781 47.8945 -1301.28 ENERGY: 914400 6354.1027 12206.2754 5073.3210 255.8752 -113669.2796 1350.9568 3.4143 0.0000 35289.3403 -53135.9939 309.1833 -88425.3342 -52944.5211 308.7831 -11966.3002 52.6995 455687.4123 0.5536 3.6834 SMD 914500 -15.1917 -9.39681 -3.83086 0 -0 22.184 PRESSURE: 914500 -11560.5 -52.5059 -313.352 -52.5059 -11606.7 264.476 -307.7 280.266 -13338.9 GPRESSURE: 914500 558.8 -2.84751 -286.475 61.5707 533.324 143.425 -288.555 236.555 -1305.03 PRESSAVG: 914500 575.758 -138.507 6.28666 -138.507 715.764 -52.8725 15.2095 -36.9845 -1314.59 GPRESSAVG: 914500 581.434 -137.191 -8.08833 -144.826 713.97 -46.7068 34.91 -31.587 -1321.6 ENERGY: 914500 6465.5472 12260.1496 5078.9429 247.1431 -113617.2657 1192.0660 2.3248 0.0000 35203.4606 -53167.6315 308.4308 -88371.0921 -52982.4015 308.6253 -12168.6604 -70.9692 455406.9279 -7.6902 -8.7308 SMD 914600 -15.5237 -9.51656 -3.80171 0 -0 11.7108 PRESSURE: 914600 -11228.1 -361.643 -30.5229 -361.643 -11814.4 175.546 -20.3022 184.722 -13117.6 GPRESSURE: 914600 1045.26 -135.146 -118.883 -166.635 888.72 45.9562 20.6514 278.724 -853.996 PRESSAVG: 914600 730.994 -55.0188 112.927 -55.0188 610.746 54.4194 119.42 69.385 -1304.03 GPRESSAVG: 914600 728.796 -53.9639 108.674 -57.1994 614.485 49.0936 119.498 61.0927 -1297.51 ENERGY: 914600 6417.8061 12231.0930 5040.7875 254.0475 -113652.0893 1363.4999 3.3078 0.0000 35151.6623 -53189.8851 307.9770 -88341.5475 -53005.6058 309.0514 -12053.3901 359.9935 455366.9461 12.5702 15.2575 SMD 914700 -15.4671 -9.3744 -3.34955 0 0 -145.715 PRESSURE: 914700 -12005.1 92.1215 -106.904 92.1215 -12036.3 -2.59513 -107.07 1.5117 -13387.4 GPRESSURE: 914700 267.959 118.898 148.095 233.43 441.761 -51.8009 -125.811 -18.531 -1237.78 PRESSAVG: 914700 662.72 -19.2193 21.6256 -19.2193 702.423 60.6564 27.6424 64.742 -1350.52 GPRESSAVG: 914700 656.206 -18.2133 28.7647 -14.1744 702.618 54.0632 14.8072 75.001 -1351.64 ENERGY: 914700 6385.5204 12292.8911 5089.3281 246.5671 -113565.2451 1258.2987 3.3198 0.0000 35130.2915 -53159.0284 307.7898 -88289.3198 -52973.5142 308.8901 -12476.2658 -176.0203 456313.3538 4.8749 2.3938 SMD 914800 -15.3189 -9.38516 -3.57175 0 0 -68.8721 PRESSURE: 914800 -11270.5 105.158 -278.11 105.158 -11320.2 -103.303 -280.028 -107.804 -13564.4 GPRESSURE: 914800 854.699 166.645 -40.6916 55.5815 741.779 -129.399 -167.021 -298.424 -1588.94 PRESSAVG: 914800 683.846 -21.1129 0.680019 -21.1129 538.249 -34.7002 0.61375 -34.0483 -1208.88 GPRESSAVG: 914800 682.46 -23.8438 1.9292 -21.5896 529.449 -27.9016 1.52655 -37.8775 -1209.79 ENERGY: 914800 6416.7607 12234.9223 4974.3309 231.8936 -113280.5264 1189.7732 2.7594 0.0000 35105.5198 -53124.5664 307.5727 -88230.0863 -52937.4723 308.6148 -12051.7345 2.5138 456192.5580 4.4061 0.7054 SMD 914900 -15.2011 -9.4083 -4.28477 0 -0 178.482 PRESSURE: 914900 -11711.3 460.483 -72.7575 460.483 -12034 -51.3793 -74.7964 -39.9825 -13428.6 GPRESSURE: 914900 615.914 270.434 -90.9926 178.376 130.957 22.6278 -32.5661 -63.3555 -1541.6 PRESSAVG: 914900 769.059 -97.8767 -32.9979 -97.8767 585.968 -38.9416 -32.7504 -34.1727 -1342.87 GPRESSAVG: 914900 783.81 -101.426 -26.2569 -103.046 586.833 -38.8522 -34.4023 -38.1329 -1346.07 ENERGY: 914900 6413.9358 12166.0442 5022.2382 260.1030 -113478.8334 1134.4535 2.7466 0.0000 35261.9436 -53217.3685 308.9432 -88479.3121 -53031.2619 308.7463 -12391.3061 -264.9107 455620.3013 4.0519 8.1911 SMD 915000 -14.9161 -9.61192 -4.03385 0 -0 90.9661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 915000 -11095.2 -86.8051 215.814 -86.8051 -11584.2 -217.246 223.062 -214.439 -13567.7 GPRESSURE: 915000 1041.75 -33.4839 259.825 -142.693 805.34 -34.9626 183.432 100.012 -1163.11 PRESSAVG: 915000 731.306 -89.724 19.1143 -89.724 497.902 -59.6694 20.2477 -51.4746 -1313.83 GPRESSAVG: 915000 715.363 -80.3122 17.0247 -87.4098 505.815 -64.6185 23.1706 -41.7753 -1305.82 TIMING: 915000 CPU: 20880.4, 0.0227386/step Wall: 20880.4, 0.0227386/step, 32.1183 hours remaining, 176.097656 MB of memory 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 6339.2867 12289.3477 5070.7362 251.8050 -113669.7907 1225.9923 2.7564 0.0000 35227.7335 -53262.1329 308.6435 -88489.8664 -53079.2114 308.8578 -12082.3801 227.9945 455594.4493 -28.2057 -28.2158 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 -15.0664 -9.60784 -3.44682 0 0 -113.314 PRESSURE: 915100 -11823.4 -63.4053 213.911 -63.4053 -11671.7 -265.516 220.283 -262.352 -12932.8 GPRESSURE: 915100 644.747 64.1889 173.916 -73.3705 773.774 -60.508 109.39 -101.551 -903.256 PRESSAVG: 915100 660.517 -113.86 -76.3069 -113.86 594.408 -113.727 -66.7503 -110.905 -1279.82 GPRESSAVG: 915100 665.123 -113.477 -79.004 -114.284 596.585 -117.818 -58.5414 -113.307 -1281.36 ENERGY: 915100 6374.8036 12106.4041 5080.7687 253.9835 -113567.9455 1204.9042 2.0095 0.0000 35305.6236 -53239.4483 309.3259 -88545.0719 -53050.6233 308.7071 -12142.6281 171.7547 456071.5124 -8.2982 -6.5495 SMD 915200 -15.584 -9.24672 -3.6194 0 0 -53.7084 PRESSURE: 915200 -11817.8 -337.23 87.8752 -337.23 -11949.3 -53.914 99.9546 -61.5075 -13005.5 GPRESSURE: 915200 333.63 -233.347 56.6832 -318.662 443.054 -20.1383 13.7245 63.5037 -1016.44 PRESSAVG: 915200 632.449 -63.38 7.94027 -63.38 583.36 -92.8582 17.9776 -91.2025 -1192.07 GPRESSAVG: 915200 632.463 -65.7305 14.2119 -52.9484 581.11 -87.2355 7.97475 -85.2432 -1196.9 ENERGY: 915200 6469.1568 12212.2389 5112.8590 232.5652 -113338.8501 1108.3471 1.4416 0.0000 34945.0007 -53257.2408 306.1664 -88202.2415 -53073.4136 308.6914 -12257.5633 -79.9197 456549.3592 7.9137 5.5568 SMD 915300 -15.3532 -8.86371 -3.30523 0 0 -163.196 PRESSURE: 915300 -11198.9 -168.11 -543.755 -168.11 -11951.8 -64.5537 -537.088 -64.7525 -13904.9 GPRESSURE: 915300 729.741 -85.6149 -160.971 93.1201 398.076 41.613 -196.585 88.0388 -1384.91 PRESSAVG: 915300 691.586 -63.2678 -64.1553 -63.2678 512.14 -40.1604 -55.8347 -43.6208 -1248.51 GPRESSAVG: 915300 695.65 -65.0374 -62.536 -58.0073 509.033 -36.574 -43.9529 -61.9483 -1251.07 ENERGY: 915300 6483.6248 12111.0357 4960.8516 251.3323 -113643.0709 1291.2160 1.8106 0.0000 35266.2281 -53276.9719 308.9808 -88543.1999 -53090.7110 308.3401 -12351.8685 -85.6991 456098.0336 -14.9272 -15.4629 SMD 915400 -15.4367 -9.11105 -3.71524 0 0 -21.1077 PRESSURE: 915400 -11624.4 -143.29 263.968 -143.29 -12253 -7.32965 269.15 -3.08616 -13556.6 GPRESSURE: 915400 403.309 -132.314 120.463 -50.8094 396.586 -23.1699 324.286 -87.9978 -1425.79 PRESSAVG: 915400 652.759 -60.2985 25.5381 -60.2985 477.435 -129.638 30.9516 -127.111 -1211.21 GPRESSAVG: 915400 650.305 -72.5181 26.1496 -76.4414 481.072 -130.036 30.0134 -124.351 -1211.29 ENERGY: 915400 6489.2511 12225.3341 4999.2980 240.1850 -113619.7632 1329.4797 1.5003 0.0000 35068.9698 -53265.7453 307.2525 -88334.7151 -53080.1699 309.3673 -12478.0017 -208.6330 455599.5486 -27.0043 -26.6362 SMD 915500 -15.1214 -8.97983 -4.25758 0 -0 166.953 PRESSURE: 915500 -11160.4 -13.9458 -90.3403 -13.9458 -12080 219.165 -84.6005 216.564 -13404.1 GPRESSURE: 915500 806.71 -76.0706 -156.869 -166.004 465.337 35.8036 14.2004 81.7789 -1383.36 PRESSAVG: 915500 724.14 -86.2373 75.5672 -86.2373 589.236 -19.3771 78.9936 -20.1419 -1226.25 GPRESSAVG: 915500 724.741 -74.9463 65.5281 -84.8531 584.962 -27.1593 72.5199 -16.4402 -1226.62 ENERGY: 915500 6371.9490 12230.3848 4966.9565 231.3693 -113519.8647 1169.0477 1.0466 0.0000 35291.2018 -53257.9090 309.1996 -88549.1108 -53065.1941 308.9900 -12214.8357 -37.1060 455182.2606 29.0418 27.6942 SMD 915600 -15.3572 -9.17536 -4.31085 0 -0 185.111 PRESSURE: 915600 -11409.7 111.801 -82.7576 111.801 -11717.3 267.935 -75.6718 275.474 -12780 GPRESSURE: 915600 764.416 95.9719 -116.736 148.361 815.881 104.394 -4.77691 37.6896 -796.059 PRESSAVG: 915600 655.884 -86.3016 63.5295 -86.3016 582.987 -109.89 69.8502 -108.974 -1343.95 GPRESSAVG: 915600 652.927 -93.1079 69.3458 -82.5711 586.669 -100.583 75.4796 -115.86 -1344.28 ENERGY: 915600 6364.9321 12311.8929 5032.0289 248.1450 -113794.9741 1528.2924 1.9126 0.0000 35173.0072 -53134.7630 308.1640 -88307.7702 -52949.4269 309.5391 -11969.0090 261.4127 455371.1806 -35.0247 -34.8932 SMD 915700 -15.3059 -8.9417 -4.08461 0 -0 106.166 PRESSURE: 915700 -11584.3 36.8067 228.818 36.8067 -11618.1 -48.4974 225.101 -47.4732 -13487.1 GPRESSURE: 915700 567.232 118.875 203.842 -110.541 579.276 -150.586 356.28 16.8379 -1333.17 PRESSAVG: 915700 632.535 -21.423 73.758 -21.423 542.819 -83.9563 75.1737 -79.6092 -1219.39 GPRESSAVG: 915700 632.975 -14.7675 75.9253 -15.5622 542.337 -85.5535 75.3713 -71.2134 -1217.96 ENERGY: 915700 6440.2200 12142.5888 5072.5320 249.7593 -113228.0503 982.0927 1.4661 0.0000 35237.0360 -53102.3554 308.7250 -88339.3914 -52916.5310 309.1965 -12229.8486 -62.2213 456336.1197 -14.6799 -14.2149 SMD 915800 -15.1233 -9.06825 -3.40702 0 0 -129.571 PRESSURE: 915800 -10946.5 -13.1526 -98.0054 -13.1526 -11504.3 -7.326 -98.4229 -5.72681 -13522.1 GPRESSURE: 915800 699.84 -169.775 37.6612 -204.709 419.783 71.679 191.635 -178.227 -1621.24 PRESSAVG: 915800 736.121 72.2263 97.2556 72.2263 551.642 -5.24094 95.8212 -4.25963 -1300.19 GPRESSAVG: 915800 738.301 74.3037 94.6027 65.0371 545.139 -7.15582 92.6752 -7.39292 -1298.79 ENERGY: 915800 6425.1798 12228.0230 4979.4446 240.4681 -113500.9855 1217.5792 2.2298 0.0000 35320.9547 -53087.1062 309.4602 -88408.0609 -52898.5879 309.7736 -11990.9822 -167.2068 456886.4249 -4.1434 -5.1161 SMD 915900 -15.1163 -9.09215 -3.94492 0 -0 56.945 PRESSURE: 915900 -11535.2 54.1161 7.56267 54.1161 -11573.4 -133.311 11.4475 -138.094 -13379 GPRESSURE: 915900 420.981 206.82 -8.50547 22.085 525.344 19.266 194.247 89.3292 -1376.81 PRESSAVG: 915900 769.172 43.5966 26.6898 43.5966 616.51 -99.0932 29.4785 -102.251 -1333.32 GPRESSAVG: 915900 771.316 48.7602 16.3803 41.9618 623.042 -95.9195 30.2029 -94.1802 -1327.83 ENERGY: 915900 6492.9981 12140.4503 4989.0986 233.4445 -113401.8253 1161.8199 2.2516 0.0000 35321.1735 -53060.5887 309.4622 -88381.7622 -52873.8520 309.1880 -12162.5282 -143.4962 458081.0234 17.4532 22.1763 SMD 916000 -15.5291 -9.11243 -4.30042 0 -0 180.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 916000 -11000.9 35.0305 -420.912 35.0305 -11684.4 -396.053 -418.701 -405.116 -13626.7 GPRESSURE: 916000 1050.79 -93.162 -353.512 -37.2356 850.572 -205.658 -368.039 -288.236 -1470.39 PRESSAVG: 916000 783.62 -1.90278 102.553 -1.90278 517.012 -73.4326 105.728 -81.8706 -1330.67 GPRESSAVG: 916000 788.268 -12.3542 115.293 0.698348 521.342 -74.6636 93.4229 -96.6373 -1334.85 TIMING: 916000 CPU: 20903.2, 0.0228235/step Wall: 20903.2, 0.0228235/step, 32.2318 hours remaining, 176.097656 MB of memory 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 6443.8994 12196.9011 5031.9776 228.9175 -113723.0743 1458.1771 2.1930 0.0000 35188.2397 -53172.7688 308.2975 -88361.0085 -52976.3989 309.3450 -12104.0107 143.6590 456660.7708 -10.0111 -8.4131 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 -15.4811 -9.18977 -3.98792 0 -0 71.1887 PRESSURE: 916100 -10975.2 -51.9922 101.775 -51.9922 -12049.1 -362.61 98.8548 -378.306 -12971.2 GPRESSURE: 916100 1133.05 -169.637 127.599 -220.022 439.39 -154.39 144.685 -250.773 -776.076 PRESSAVG: 916100 885.668 15.7555 46.0386 15.7555 550.456 -149.709 48.1843 -156.212 -1271.29 GPRESSAVG: 916100 882.528 15.3134 40.4397 20.4591 544.888 -144.642 61.312 -155.148 -1275.59 ENERGY: 916100 6379.1204 12244.1323 5003.2603 253.9334 -113737.2606 1588.9879 1.5752 0.0000 35125.1452 -53141.1060 307.7447 -88266.2512 -52955.2658 309.0195 -11998.4779 265.4543 456629.6447 54.9458 50.6074 SMD 916200 -15.8285 -9.17024 -3.24251 0 0 -188.111 PRESSURE: 916200 -11945.5 34.8823 6.31359 34.8823 -12107.5 130.937 10.3872 120.702 -13642.9 GPRESSURE: 916200 425.954 143.906 50.5547 -75.3012 358.498 32.5467 -182.993 229.552 -1285.51 PRESSAVG: 916200 787.662 48.7691 62.1397 48.7691 459.916 -142.25 62.5282 -155.276 -1270.68 GPRESSAVG: 916200 790.448 52.1178 70.7011 47.1382 452.994 -149.288 59.4161 -156.846 -1256.66 ENERGY: 916200 6509.9987 12156.6988 5008.1938 233.4080 -113271.4049 1131.9072 1.1338 0.0000 35090.5611 -53139.5035 307.4417 -88230.0646 -52957.6457 308.8800 -12565.2715 -167.0186 456652.7976 -7.7019 -4.4074 LDB: ============= START OF LOAD BALANCING ============== 20916.4 LDB: ============== END OF LOAD BALANCING =============== 20916.4 SMD 916300 -15.4878 -9.35705 -3.60877 0 0 -61.22 PRESSURE: 916300 -12221 174.325 -0.521664 174.325 -12476.8 -317.987 1.46332 -329.172 -13918.3 GPRESSURE: 916300 375.231 -84.9122 -113.15 -88.2641 21.6331 -316.081 -6.61406 -358.045 -1413.71 PRESSAVG: 916300 702.345 52.1951 -14.5328 52.1951 551.564 -96.3909 -8.94353 -108.576 -1228.49 GPRESSAVG: 916300 700.945 52.3179 -20.993 51.7917 555.988 -99.7223 -14.6507 -106.808 -1235.37 ENERGY: 916300 6421.1583 12193.3709 4995.5665 256.3341 -113593.9755 1161.8451 2.4430 0.0000 35346.8603 -53216.3972 309.6872 -88563.2575 -53029.1039 309.5792 -12872.0408 -338.9477 455746.8837 8.4736 7.1879 LDB: ============= START OF LOAD BALANCING ============== 20918.7 LDB: TIME 20918.7 LOAD: AVG 1.56762 MAX 1.60284 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28909 LDB: TIME 20918.7 LOAD: AVG 1.56762 MAX 1.60284 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28909 LDB: ============== END OF LOAD BALANCING =============== 20918.7 SMD 916400 -14.7631 -9.35511 -4.44861 0 -0 230.187 PRESSURE: 916400 -11548.6 300.904 262.093 300.904 -11894.2 -331.839 264.38 -342.767 -13683.3 GPRESSURE: 916400 959.329 222.579 162.977 -229.69 766.683 -251.741 267.891 -226.245 -1429.67 PRESSAVG: 916400 747.128 -6.66086 111.159 -6.66086 558.851 -186.63 113.691 -193.519 -1287.05 GPRESSAVG: 916400 739.566 -7.38048 110.409 -20.1256 557.173 -179.246 110.774 -191.93 -1295.16 ENERGY: 916400 6432.2113 12172.8047 5004.7564 233.3631 -113495.9122 1338.8182 2.9744 0.0000 35015.9541 -53295.0301 306.7880 -88310.9842 -53115.9841 308.4253 -12375.3615 98.7795 455057.8670 6.3099 0.5263 SMD 916500 -15.3868 -9.60855 -4.1762 0 -0 135.207 PRESSURE: 916500 -11469.9 37.5283 -50.0277 37.5283 -11890.8 -173.22 -44.8535 -182.731 -13039.4 GPRESSURE: 916500 716.874 55.4234 -147.681 51.9248 612.345 -256.207 -92.8841 -43.7052 -984.329 PRESSAVG: 916500 792.815 31.1298 42.8123 31.1298 590.011 -131.451 45.9211 -141.575 -1422.64 GPRESSAVG: 916500 791.475 26.9405 45.6093 46.6122 589.2 -135.102 50.3087 -141.685 -1418.41 ENERGY: 916500 6392.9788 12264.3182 5018.9303 266.3965 -113449.1900 1097.1460 2.5217 0.0000 35183.9822 -53222.9162 308.2602 -88406.8984 -53038.4555 308.3273 -12133.3863 114.9633 456220.6903 -13.2723 -12.5775 SMD 916600 -15.5003 -9.45825 -3.34321 0 0 -154.517 PRESSURE: 916600 -11645.3 -36.0454 -178.453 -36.0454 -11638.6 -499.146 -170.587 -503.809 -13091.7 GPRESSURE: 916600 427.537 -115.992 -131.411 -30.0971 477.957 -295.439 -153.74 -139.819 -1020.18 PRESSAVG: 916600 757.306 -13.3517 6.17169 -13.3518 460.683 -77.1886 12.0819 -85.5957 -1194.93 GPRESSAVG: 916600 751.816 -6.65163 5.88172 -26.7824 462.437 -78.2915 22.3352 -79.8758 -1197.16 ENERGY: 916600 6405.8094 12186.3232 5030.4486 252.9931 -113428.7971 1209.8173 2.3326 0.0000 35044.0812 -53296.9918 307.0344 -88341.0730 -53111.2530 308.7459 -12125.1938 -38.2289 456497.0860 7.6857 5.6980 SMD 916700 -15.1193 -9.07423 -3.48305 0 0 -106.285 PRESSURE: 916700 -11346.3 171.56 -112.751 171.56 -11445.6 -144.347 -110.16 -139.49 -13039 GPRESSURE: 916700 702.523 223.169 -3.40705 63.8182 662.149 -141.644 -184.251 -174.421 -1090.53 PRESSAVG: 916700 577.992 -95.2937 42.652 -95.2937 582.683 -145.889 46.8729 -145.107 -1157.59 GPRESSAVG: 916700 585.485 -100.467 42.3579 -88.7013 580.18 -140.404 39.5246 -138.058 -1160.47 ENERGY: 916700 6445.0363 12171.8852 5024.5180 233.3000 -113470.6354 1392.2662 1.3574 0.0000 34915.3550 -53286.9175 305.9066 -88202.2724 -53106.5508 308.1719 -11943.6312 91.3813 456346.0383 1.0269 1.7319 SMD 916800 -15.0722 -9.74006 -4.17971 0 -0 135.383 PRESSURE: 916800 -11214.7 138.859 116.68 138.859 -11937 -44.2719 120.474 -50.3143 -13121.6 GPRESSURE: 916800 684.68 -57.0018 200.128 152.072 287.81 -180.82 143.93 -236.596 -1525.24 PRESSAVG: 916800 711.897 -33.0576 -3.50391 -33.0576 539.716 -43.1524 0.844523 -43.9616 -1241.97 GPRESSAVG: 916800 721.285 -46.7371 -8.39297 -37.5599 544.305 -51.8553 8.07033 -47.6708 -1237.21 ENERGY: 916800 6398.0660 12300.1432 4952.7689 245.3494 -113436.1228 1104.6421 1.0547 0.0000 35104.1804 -53329.9181 307.5610 -88434.0985 -53144.3928 308.1956 -12091.1209 -184.2512 456053.2556 3.2140 9.4606 SMD 916900 -15.2517 -9.5387 -4.22494 0 -0 150.75 PRESSURE: 916900 -11349 239.223 -21.9158 239.223 -11708.4 -465.646 -26.1929 -470.904 -13105 GPRESSURE: 916900 767.364 10.1423 152.165 78.1926 702.853 -322.692 25.2177 -286.376 -1372.06 PRESSAVG: 916900 796.148 -26.4188 -6.28734 -26.4188 497.051 -139.644 -4.92185 -144.887 -1343.01 GPRESSAVG: 916900 792.071 -12.052 -6.32237 -25.2294 510.335 -137.296 -4.03788 -140.741 -1339.54 ENERGY: 916900 6379.7452 12204.7584 5029.2590 247.6885 -113768.2458 1439.2354 1.6526 0.0000 35035.4015 -53430.5052 306.9584 -88465.9067 -53246.0308 307.9650 -12054.1448 32.7179 455062.8836 -16.6019 -12.3773 SMD 917000 -14.754 -9.51199 -3.3373 0 0 -157.962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 917000 -11827.2 -25.4606 91.3672 -25.4606 -12333.2 -591.596 94.7005 -588.624 -13915.1 GPRESSURE: 917000 419.169 -140.848 101.803 -160.187 108.272 -295.882 -90.2403 -179.393 -1758.68 PRESSAVG: 917000 750.141 -85.7986 23.3613 -85.7986 542.47 -241.56 22.4249 -242.239 -1288.77 GPRESSAVG: 917000 753.824 -79.4703 22.5822 -81.1349 529.692 -238.085 14.4268 -240.608 -1289.81 TIMING: 917000 CPU: 20926, 0.0228007/step Wall: 20926, 0.0228007/step, 32.1933 hours remaining, 176.097656 MB of memory 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 6337.3694 12339.2783 5044.5389 236.8115 -113369.5016 1067.5811 1.5483 0.0000 34909.7295 -53432.6446 305.8573 -88342.3741 -53244.2274 308.1978 -12691.8508 -410.4123 456012.5269 1.2805 -2.0990 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 -14.7786 -9.45297 -4.2813 0 -0 169.634 PRESSURE: 917100 -11442.9 80.7233 97.5288 80.7233 -11871.6 -376.883 94.1465 -375.619 -12765.3 GPRESSURE: 917100 893.037 -55.8986 36.3955 -20.6868 714.196 -251.644 29.6094 -370.212 -1012.97 PRESSAVG: 917100 657.551 -105.708 40.8257 -105.708 464.026 -232.135 40.3801 -226.763 -1160.45 GPRESSAVG: 917100 659.724 -110.216 42.4879 -102.505 467.062 -227.545 39.398 -227.713 -1164.4 ENERGY: 917100 6310.7952 12138.2074 5077.5215 281.5239 -113621.0498 1335.2017 2.4513 0.0000 35069.9735 -53405.3754 307.2613 -88475.3489 -53220.3920 308.0443 -12026.5915 198.0876 454928.5954 -12.9577 -12.5393 SMD 917200 -14.406 -9.77822 -4.1744 0 -0 132.149 PRESSURE: 917200 -12198 -213.963 -126.315 -213.963 -12740.6 -241.943 -127.106 -253.71 -13315.1 GPRESSURE: 917200 170.907 -251.012 -26.2196 -290.35 -99.4831 -187.703 -60.7768 -142.568 -1288.18 PRESSAVG: 917200 714.675 -129.375 -17.776 -129.375 534.597 -149.554 -18.4398 -154.169 -1175.94 GPRESSAVG: 917200 701.364 -128.905 -17.1674 -129.166 538.628 -155.107 -23.7756 -156.119 -1172.68 ENERGY: 917200 6315.5981 12202.8241 5012.8359 230.7648 -113836.9422 1371.4399 2.5227 0.0000 35309.0266 -53391.9301 309.3557 -88700.9567 -53199.3909 307.8614 -12751.2346 -405.5845 454637.6973 24.4452 22.4386 SMD 917300 -14.9862 -9.49085 -3.92586 0 -0 45.4594 PRESSURE: 917300 -11059.4 -467.143 -192.797 -467.143 -11610.8 -322.568 -189.904 -324.861 -12886.3 GPRESSURE: 917300 1746.52 -212.452 -17.2522 -164.688 1133.29 -193.58 -224.227 -203.776 -347.538 PRESSAVG: 917300 722.843 -282.753 -16.1059 -282.753 504.292 -154.619 -14.4515 -159.478 -1265.07 GPRESSAVG: 917300 726.146 -284.396 -8.88636 -276.416 497.59 -149.744 -17.0696 -165.35 -1263.07 ENERGY: 917300 6341.9496 12261.6142 5035.9230 251.2846 -113933.5262 1735.1419 1.4904 0.0000 34912.4030 -53393.7197 305.8808 -88306.1227 -53223.1016 307.8868 -11852.1574 844.0910 453970.8470 -12.6443 -13.1104 SMD 917400 -15.9159 -9.50898 -3.33784 0 0 -159.163 PRESSURE: 917400 -11656 -194.174 -59.7214 -194.174 -11444.8 -110.837 -55.3333 -110.971 -13283.8 GPRESSURE: 917400 824.181 -71.6554 -18.1901 -177.883 848.657 -56.9658 -62.5042 -13.467 -1116.62 PRESSAVG: 917400 800.722 -298.608 -50.1211 -298.608 569.356 -169.827 -44.268 -172.341 -1380.66 GPRESSAVG: 917400 801.775 -286.411 -56.6632 -312.272 566.936 -181.626 -33.8099 -162.977 -1383.94 ENERGY: 917400 6374.6043 12255.4034 5029.1333 250.0723 -114009.7282 1490.9188 1.2810 0.0000 35229.5840 -53378.7311 308.6597 -88608.3151 -53198.3801 308.3795 -12128.1894 185.4063 454776.3315 -3.5274 -5.0759 SMD 917500 -15.5389 -9.26767 -3.18146 0 0 -213.836 PRESSURE: 917500 -11776.7 -543.267 51.9075 -543.267 -11636.8 -50.8274 55.1835 -49.4231 -13436.1 GPRESSURE: 917500 249.633 -281.43 38.6061 -197.394 367.49 39.4758 -73.5069 8.90561 -1324.49 PRESSAVG: 917500 622.641 -286.415 -57.6646 -286.415 547.563 0.342486 -55.1892 -1.4688 -1218.85 GPRESSAVG: 917500 618.33 -291.6 -57.3872 -285.186 548.877 1.28328 -58.267 -9.01968 -1216.04 ENERGY: 917500 6355.8531 12299.5586 5002.8672 254.3176 -113545.8337 1160.7579 1.3934 0.0000 35092.8746 -53378.2112 307.4619 -88471.0858 -53197.7935 308.1789 -12283.2132 -235.7880 455991.9086 -16.2147 -16.2769 SMD 917600 -15.2707 -9.54932 -3.54878 0 0 -86.5789 PRESSURE: 917600 -11504.2 -68.0774 76.2949 -68.0774 -10842.9 -528.823 78.1598 -530.228 -13433 GPRESSURE: 917600 871.242 103.496 39.5864 39.6949 1171.36 -259.49 82.4584 -213.096 -1023.11 PRESSAVG: 917600 682.235 -256.491 -5.2396 -256.491 633.495 12.0279 0.361939 12.2157 -1362.79 GPRESSAVG: 917600 689.678 -258.018 -1.9619 -247.286 638.359 15.9526 -7.53991 8.46164 -1361.38 ENERGY: 917600 6359.7526 12334.9085 5019.0224 259.9871 -114149.1154 1520.3381 1.1054 0.0000 35261.1130 -53392.8882 308.9359 -88654.0012 -53204.6857 308.6560 -11926.7010 339.8308 454873.2045 -15.6867 -11.1131 SMD 917700 -15.1419 -9.78481 -3.99214 0 -0 67.0952 PRESSURE: 917700 -11945.1 11.5709 -104.136 11.5709 -11831.9 15.861 -96.5093 9.86522 -13575.9 GPRESSURE: 917700 246.425 -218.248 45.7613 -314.636 368.444 104.187 108.114 125.655 -1601.57 PRESSAVG: 917700 707.802 -154.393 -32.2578 -154.393 688.397 -63.8939 -27.2453 -64.1868 -1394.14 GPRESSAVG: 917700 712.296 -166.697 -40.3522 -160.079 681.832 -60.9963 -19.4536 -65.0772 -1390.02 ENERGY: 917700 6357.2473 12273.9073 4932.6570 235.2222 -113507.3649 1269.9379 0.8013 0.0000 35149.9047 -53287.6872 307.9616 -88437.5918 -53104.1963 309.3614 -12450.9661 -328.8995 455334.3663 0.6869 1.3697 SMD 917800 -15.5643 -9.56505 -3.7658 0 0 -11.8807 PRESSURE: 917800 -11219.7 -361.262 -109.993 -361.262 -11732.5 -352.838 -104.793 -359.785 -13577.6 GPRESSURE: 917800 859.836 -354.484 -42.0708 -369.645 805.245 -274.897 96.421 -166.978 -1307.3 PRESSAVG: 917800 690.608 -234.005 -99.9206 -234.005 587.885 -152.696 -94.434 -159.927 -1354.47 GPRESSAVG: 917800 677.325 -226.421 -99.9324 -237.809 593.521 -157.025 -93.2677 -152.274 -1359.37 ENERGY: 917800 6322.8118 12150.5761 5079.8679 245.7144 -113708.0667 1369.0840 0.8657 0.0000 35244.6399 -53294.5070 308.7916 -88539.1468 -53105.7414 308.7113 -12176.6296 119.2604 454873.7430 -25.3246 -29.5065 SMD 917900 -15.6306 -9.29218 -3.27993 0 0 -181.017 PRESSURE: 917900 -12359.5 -547.971 -317.153 -547.971 -12185.1 124.007 -312.962 113.629 -14145.8 GPRESSURE: 917900 13.7411 -354.493 -50.2934 -440.098 269.037 -43.2236 -158.806 -56.4823 -1672.93 PRESSAVG: 917900 644.195 -256.4 -57.2333 -256.4 722.151 -88.393 -51.4671 -95.8544 -1340.16 GPRESSAVG: 917900 652.235 -244.243 -66.7659 -256.461 726.164 -84.9796 -49.9665 -100.871 -1340 ENERGY: 917900 6402.4471 12227.4620 5034.4555 237.0107 -113490.7203 1201.3936 1.0794 0.0000 35099.2588 -53287.6133 307.5179 -88386.8721 -53101.7438 308.5589 -12896.8057 -463.3850 455836.2114 8.7283 12.8008 SMD 918000 -15.5951 -9.57101 -3.66764 0 0 -46.6745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 918000 -11545.1 -103.829 -121.809 -103.829 -11756.8 -134.137 -123.258 -141.963 -13606.9 GPRESSURE: 918000 613.023 -82.2273 -188.63 -77.0713 512.994 -180.123 147.475 -12.0907 -1477.76 PRESSAVG: 918000 592.706 -254.92 -12.997 -254.92 601.636 -47.2393 -12.048 -56.1327 -1263.34 GPRESSAVG: 918000 599.464 -262.524 0.913871 -240.618 601.685 -42.7823 -16.2145 -57.048 -1274.31 TIMING: 918000 CPU: 20948.8, 0.0228487/step Wall: 20948.8, 0.0228487/step, 32.2547 hours remaining, 176.097656 MB of memory 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 6364.7177 12208.4787 5010.0919 249.4621 -113482.0949 1070.8565 1.1156 0.0000 35363.3642 -53214.0082 309.8318 -88577.3725 -53027.6235 309.3839 -12302.9431 -117.2463 455615.3156 -22.9990 -24.3887 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 -15.1836 -9.60101 -3.91408 0 -0 38.5896 PRESSURE: 918100 -12096.2 -46.5106 20.1467 -46.5106 -11767.3 -184.58 18.9711 -198.898 -13406.6 GPRESSURE: 918100 94.3101 51.8294 1.45282 53.063 533.559 -155.95 115.697 -291.603 -1346.75 PRESSAVG: 918100 601.346 -172.284 -38.4146 -172.284 732.149 -74.325 -42.7773 -88.445 -1242.31 GPRESSAVG: 918100 600.834 -176.411 -43.0969 -183.708 715.3 -74.5174 -34.849 -88.8505 -1234.66 ENERGY: 918100 6389.0757 12290.3188 5078.1981 254.9632 -113426.6698 1151.7344 2.1071 0.0000 35033.4899 -53226.7827 306.9417 -88260.2727 -53042.5524 309.2315 -12423.3644 -239.6274 455692.1734 30.3944 27.1596 SMD 918200 -14.9442 -9.70336 -3.75173 0 0 -18.1595 PRESSURE: 918200 -11842.9 -341.075 48.5209 -341.075 -11946.3 -150.998 52.8202 -159.492 -14426.8 GPRESSURE: 918200 220.963 -118.215 12.4283 -247.608 461.478 -306.073 50.4926 -311.799 -1961.95 PRESSAVG: 918200 673.745 -132.087 22.4133 -132.087 541.479 -73.2867 20.8717 -84.6796 -1314.02 GPRESSAVG: 918200 666.236 -123.358 22.9048 -138.933 550.679 -86.7845 26.1899 -89.8354 -1304.41 ENERGY: 918200 6456.1615 12296.3240 5017.3369 240.3066 -113383.8807 942.8818 1.4933 0.0000 35155.3699 -53274.0067 308.0095 -88429.3766 -53094.6525 308.4556 -12738.6722 -426.5023 455625.4373 -32.9314 -29.1657 SMD 918300 -15.2298 -9.60615 -3.65149 0 0 -53.3283 PRESSURE: 918300 -11441.9 32.6089 23.6732 32.6089 -11467.4 180.113 30.1112 176.066 -13128.4 GPRESSURE: 918300 816.368 32.7692 29.7817 49.8998 773.816 107.858 87.3775 31.7218 -997.852 PRESSAVG: 918300 699.928 -143.029 32.5563 -143.029 625.83 -41.9674 39.5075 -49.7663 -1243.72 GPRESSAVG: 918300 700.313 -145.591 35.6207 -127.167 631.829 -33.099 31.7979 -56.3673 -1256.57 ENERGY: 918300 6414.9904 12181.9370 5019.3960 249.7116 -113636.5252 1163.6262 1.0555 0.0000 35222.9331 -53382.8755 308.6014 -88605.8086 -53198.5644 308.2929 -12012.5538 197.4438 453778.7168 27.3446 25.1889 SMD 918400 -15.0058 -8.9272 -3.43865 0 0 -127.615 PRESSURE: 918400 -12054.1 -38.7117 -10.1384 -38.7117 -11625.4 -24.2128 -1.89733 -23.312 -13086.1 GPRESSURE: 918400 441.865 -154.698 -45.068 -264.69 503.321 51.1851 -165.865 -7.79871 -1059.67 PRESSAVG: 918400 602.158 -165.948 3.29315 -165.948 625.112 8.40062 10.3059 6.47247 -1253.78 GPRESSAVG: 918400 604.478 -166.109 -1.30918 -172.231 616.448 5.41928 18.4545 15.1209 -1249.7 ENERGY: 918400 6410.0973 12151.0584 5018.3119 238.8790 -113308.4711 975.2681 2.3754 0.0000 35230.0298 -53282.4511 308.6636 -88512.4809 -53106.6421 308.5776 -12255.2157 -38.1624 455457.4494 -8.8364 -9.5907 SMD 918500 -14.868 -9.44486 -3.34915 0 0 -159.055 PRESSURE: 918500 -11545.6 -5.52035 -187.315 -5.52035 -11518.5 137.333 -182.035 141.25 -13250.9 GPRESSURE: 918500 952.399 41.5563 30.3814 -24.8959 861.371 196.929 -100.397 121.802 -1124.77 PRESSAVG: 918500 756.385 -188.544 8.83852 -188.544 615.931 -32.8905 19.6661 -30.9563 -1315.66 GPRESSAVG: 918500 755.664 -184.51 12.9937 -181.557 631.175 -26.9312 12.0817 -28.1566 -1309.15 ENERGY: 918500 6328.3777 12182.9178 5048.9014 241.3370 -113639.3662 1274.3121 1.4575 0.0000 35208.1556 -53353.9070 308.4720 -88562.0626 -53172.8408 308.5263 -12105.0038 229.6672 454655.7504 18.8870 25.8950 SMD 918600 -14.9642 -9.47531 -3.69722 0 0 -38.4842 PRESSURE: 918600 -11844.6 -138.803 -340.384 -138.803 -11813.3 260.814 -341.491 260.844 -13637.9 GPRESSURE: 918600 610.785 -193.485 -178.717 54.1732 523.439 5.2152 23.0757 81.7997 -1600.46 PRESSAVG: 918600 674.84 -28.9532 -7.28132 -28.9532 655.044 67.6547 -3.94743 70.7853 -1245.34 GPRESSAVG: 918600 670.124 -27.4767 -5.00702 -32.0463 646.636 55.6558 -1.77921 70.199 -1251.99 ENERGY: 918600 6323.8130 12163.3855 5015.9528 245.9544 -113364.1386 941.1244 2.0975 0.0000 35195.3051 -53476.5059 308.3594 -88671.8111 -53286.8067 308.2955 -12431.9584 -155.4116 456102.2161 28.1802 21.5907 SMD 918700 -15.2554 -9.7086 -3.8369 0 -0 9.69113 PRESSURE: 918700 -11410.1 -543.418 -483.936 -543.418 -11485.5 -60.632 -471.391 -72.7469 -13550.7 GPRESSURE: 918700 851.385 -346.774 -306.305 -391.129 1010.87 5.3372 -167.453 -58.7941 -1357.17 PRESSAVG: 918700 638.89 -57.2352 36.0202 -57.2352 717.77 -77.4959 42.226 -85.6422 -1370.78 GPRESSAVG: 918700 627.966 -54.0609 31.2692 -63.8641 718.147 -75.2039 37.8215 -84.2315 -1370.46 ENERGY: 918700 6355.3196 12206.5962 4987.8153 243.2150 -113300.1705 1166.9995 3.4527 0.0000 34883.6075 -53453.1647 305.6285 -88336.7722 -53274.5441 307.5571 -12148.7282 168.3624 455218.5481 -4.7083 -8.1155 SMD 918800 -15.0476 -9.52408 -3.89214 0 -0 28.5359 PRESSURE: 918800 -11780.6 -198.51 5.92397 -198.51 -11516.6 -47.6 14.4185 -54.4751 -13514.5 GPRESSURE: 918800 410.973 62.8153 310.755 30.912 559.561 -144.133 69.3146 -253.486 -1302.32 PRESSAVG: 918800 582.147 -23.5516 8.39103 -23.5516 666.47 -35.6178 19.7571 -42.01 -1206.23 GPRESSAVG: 918800 599.101 -34.4669 11.5529 -13.6249 669.553 -35.5779 15.7927 -46.2439 -1211.47 ENERGY: 918800 6356.9343 12133.6833 4989.6122 240.5344 -113261.0191 1104.8642 3.6490 0.0000 35023.0712 -53408.6704 306.8504 -88431.7415 -53221.4272 307.7147 -12270.5844 -110.5939 454420.9964 14.1281 19.0615 SMD 918900 -15.334 -9.77647 -3.93568 0 -0 43.3142 PRESSURE: 918900 -11649.1 -228.314 173.344 -228.314 -11274.1 -7.73455 178.547 -15.989 -13615.7 GPRESSURE: 918900 435.553 12.1665 -120.884 -76.588 623.724 39.7584 -38.8819 37.0208 -1249.04 PRESSAVG: 918900 566.688 -148.318 13.3047 -148.318 785.483 -68.8396 19.345 -78.0534 -1283.5 GPRESSAVG: 918900 562.17 -145.094 -3.04401 -157.222 773.605 -54.7811 26.575 -70.3041 -1277.56 ENERGY: 918900 6299.4926 12189.6891 5011.8742 255.8663 -113364.8844 1127.1815 3.6757 0.0000 35205.7249 -53271.3800 308.4507 -88477.1049 -53079.0425 307.1421 -12179.6355 -63.2535 454855.7170 22.8895 19.4052 SMD 919000 -14.967 -9.33692 -3.71678 0 0 -33.0777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 919000 -11920.2 -485.07 -25.4606 -485.07 -11391.1 -76.0619 -16.5932 -84.5377 -13905 GPRESSURE: 919000 286.043 -84.2497 123.918 -286.747 781.28 -17.7245 -146.62 12.3796 -1763.5 PRESSAVG: 919000 574.094 -113.984 -8.6887 -113.984 755.077 -100.83 -2.93606 -111.812 -1360.18 GPRESSAVG: 919000 575.469 -118.986 3.13873 -112.139 764.895 -114.199 -12.0479 -106.33 -1362.29 TIMING: 919000 CPU: 20971.7, 0.0228555/step Wall: 20971.7, 0.0228555/step, 32.2581 hours remaining, 176.097656 MB of memory 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 6396.4324 12241.1551 5040.5351 246.4345 -113338.6416 1233.3365 2.1480 0.0000 34975.0549 -53203.5451 306.4297 -88178.5999 -53022.9638 308.6542 -12405.4264 -232.0584 454762.0657 -10.3374 -7.3094 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 -14.897 -9.9518 -3.6878 0 0 -43.4924 PRESSURE: 919100 -11673.7 -252.534 -283.097 -252.534 -11531.6 -240.07 -268.08 -252.641 -13134.2 GPRESSURE: 919100 749.68 18.4716 -40.0179 -191.662 664.136 -163.416 -24.4731 -107.415 -1229.48 PRESSAVG: 919100 652.202 -90.6646 -73.6662 -90.6646 630.529 -125.788 -62.1337 -135.586 -1337.31 GPRESSAVG: 919100 654.715 -84.8648 -63.1308 -89.41 631.981 -123.502 -56.9483 -140.971 -1338.52 ENERGY: 919100 6415.2200 12029.7517 4983.3816 241.7989 -113518.7028 1154.0317 1.6164 0.0000 35409.4155 -53283.4870 310.2353 -88692.9025 -53094.9801 308.8868 -12113.1853 61.4464 453841.5435 -18.1926 -17.2745 SMD 919200 -15.0115 -9.79925 -3.76185 0 0 -18.1157 PRESSURE: 919200 -11364.4 142.753 131.691 142.753 -11366.4 111.103 144.819 98.8307 -12536.8 GPRESSURE: 919200 892.232 160.199 1.64855 158.119 721.697 324.961 179.154 275.046 -805.13 PRESSAVG: 919200 682.719 -103.049 -70.9813 -103.049 532.269 -30.6154 -57.672 -44.013 -1232.37 GPRESSAVG: 919200 681.133 -100.962 -69.4927 -106.188 530.549 -27.901 -57.8836 -53.1663 -1238.88 ENERGY: 919200 6342.8053 12293.2724 5040.7566 257.7787 -113758.2795 1428.7640 2.1884 0.0000 35049.4657 -53343.2485 307.0816 -88392.7142 -53155.7984 308.8390 -11755.8819 269.5994 454451.6807 -5.7939 -9.0645 SMD 919300 -15.1891 -9.28948 -3.57121 0 0 -84.693 PRESSURE: 919300 -12023.5 -67.7539 362.068 -67.7539 -11912.2 -255.464 377.07 -274.337 -13301.8 GPRESSURE: 919300 695.545 -154.111 160.385 -273.025 416.643 4.76297 179.414 -15.5401 -1118.88 PRESSAVG: 919300 653.368 -87.062 123.865 -87.062 654.702 -83.7971 140.649 -99.214 -1233.26 GPRESSAVG: 919300 662.389 -90.5494 115.835 -84.4994 653.697 -73.5886 131.607 -102.3 -1228.88 ENERGY: 919300 6472.0664 12103.2146 5034.1349 260.0380 -113468.7299 1236.6796 3.3164 0.0000 35037.0016 -53322.2784 306.9724 -88359.2799 -53140.0061 307.6711 -12412.4942 -2.2307 455756.2288 24.9358 29.0700 SMD 919400 -15.5799 -9.18044 -3.60062 0 0 -74.8214 PRESSURE: 919400 -11949.3 -241.69 -77.2912 -241.69 -11594.2 -97.086 -65.6563 -104.147 -13550.8 GPRESSURE: 919400 654.845 -223.476 -19.3182 -441.238 742.117 165.339 -9.12146 149.459 -1047.46 PRESSAVG: 919400 612.968 -141.468 -67.5155 -141.468 750.486 -76.6275 -54.2086 -88.6151 -1293.14 GPRESSAVG: 919400 611.146 -153.947 -62.7666 -134.804 747.684 -85.2265 -51.2251 -77.1676 -1284.85 ENERGY: 919400 6315.7786 12297.1098 5020.3641 261.0570 -113615.2505 1333.2045 1.5696 0.0000 35071.3975 -53314.7695 307.2738 -88386.1670 -53136.6021 308.8820 -12364.7679 116.4992 455613.5227 23.4368 24.6599 SMD 919500 -15.4702 -9.44755 -3.57843 0 0 -82.8766 PRESSURE: 919500 -10987.5 -279.05 348.909 -279.05 -11112.8 -292.228 359.068 -304.012 -13301.1 GPRESSURE: 919500 1254.1 -249.012 364.848 -174.997 1169.75 -84.9952 73.1369 -236.062 -892.83 PRESSAVG: 919500 597.728 -178.367 122.499 -178.367 727.925 -56.8256 135.216 -66.0986 -1329.61 GPRESSAVG: 919500 578.263 -162.975 128.495 -179.88 730.11 -63.3342 141.532 -71.1239 -1334.83 ENERGY: 919500 6263.4627 12196.7288 4970.0652 227.7277 -113394.5327 1339.6875 1.3798 0.0000 35113.4948 -53281.9862 307.6426 -88395.4810 -53097.0585 307.9644 -11800.4553 510.3418 454504.0484 -1.3177 -8.8184 SMD 919600 -15.2342 -9.62111 -3.85537 0 -0 12.9815 PRESSURE: 919600 -12293.7 -81.6123 301.925 -81.6123 -11621.3 74.7318 317.041 60.3727 -13774.3 GPRESSURE: 919600 -41.8323 -297.631 307.01 -120.46 448.503 113.652 77.7144 0.154913 -1434.2 PRESSAVG: 919600 609.424 -125.395 22.0155 -125.395 629.335 -87.1525 34.9928 -99.5005 -1282.47 GPRESSAVG: 919600 620.521 -123.058 19.2767 -132.398 627.021 -86.3831 36.1203 -99.7881 -1288.53 ENERGY: 919600 6374.4154 12294.4405 5061.0583 230.3282 -113220.2404 970.5570 1.8455 0.0000 35045.2251 -53242.3704 307.0445 -88287.5955 -53056.4368 307.9448 -12563.1212 -342.5108 455662.4079 -14.5699 -13.6641 SMD 919700 -14.8154 -9.16092 -3.98723 0 -0 58.4417 PRESSURE: 919700 -11691.1 -261.549 96.836 -261.549 -12304.4 -1.4548 107.349 -20.5927 -13409.9 GPRESSURE: 919700 297.309 -100.784 213.75 -156.133 44.1398 -40.3905 67.4144 -23.2932 -1341.87 PRESSAVG: 919700 633.219 -193.913 186.092 -193.913 572.9 -44.8236 197.532 -61.8049 -1175.65 GPRESSAVG: 919700 633.32 -201.828 177.072 -193.95 568.672 -54.1732 201.807 -59.5407 -1174.89 ENERGY: 919700 6362.3694 12262.2707 5021.6952 244.3491 -113078.6780 903.9995 1.8035 0.0000 35023.6531 -53258.5376 306.8555 -88282.1906 -53072.4823 308.3279 -12468.4456 -333.4755 455013.6159 10.1554 9.0327 SMD 919800 -14.7862 -9.1552 -3.5035 0 0 -109.949 PRESSURE: 919800 -11773.9 -362.261 62.9759 -362.261 -11746.2 191.535 79.4871 172.84 -12271.7 GPRESSURE: 919800 463.848 -189.445 106.064 -257.98 638.148 152.549 272.54 5.3558 -445.981 PRESSAVG: 919800 640.744 -149.032 121.007 -149.032 504.369 -133.905 135.484 -153.308 -1175.53 GPRESSAVG: 919800 633.288 -154.539 126.656 -147.013 518.529 -122.785 123.531 -146.447 -1175.13 ENERGY: 919800 6259.3194 12136.4832 4997.5973 268.1068 -113346.0908 1091.1094 1.5499 0.0000 35335.0865 -53256.8384 309.5841 -88591.9248 -53075.2705 309.0794 -11930.6260 218.6716 454340.5625 -10.1401 -7.7727 SMD 919900 -15.0914 -9.23676 -3.19702 0 0 -216.766 PRESSURE: 919900 -11789.6 -18.0997 -56.5021 -18.0997 -12101.2 -72.2095 -36.0193 -93.0506 -13314.2 GPRESSURE: 919900 539.9 -63.3705 103.772 -0.144662 255.328 -215.216 291.24 -440.092 -1221.94 PRESSAVG: 919900 552.575 -135.74 86.3666 -135.74 597.419 -57.5022 106.942 -78.4567 -1148.02 GPRESSAVG: 919900 554.759 -129.935 85.653 -128.815 592.515 -49.5272 112.553 -97.1094 -1145.48 ENERGY: 919900 6432.0210 12283.2876 4995.1505 247.8275 -113454.1919 1091.7196 1.9174 0.0000 35149.8909 -53252.3776 307.9615 -88402.2685 -53063.9841 308.6299 -12401.6617 -142.2372 453605.9412 0.6594 0.5980 SMDTITLE: TS CURRENT_POSITION FORCE SMD 920000 -15.3635 -8.78714 -3.23957 0 0 -202.334 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 920000 -11432.7 271.14 -177.97 271.14 -12056.9 -195.994 -168.527 -211.331 -13475.9 GPRESSURE: 920000 619.186 -153.854 27.8431 -23.2725 400.225 -212.043 -35.7429 -274.221 -1427.36 PRESSAVG: 920000 534.685 -78.8352 94.2034 -78.8352 584.219 -33.7363 111.137 -49.4491 -1096.25 GPRESSAVG: 920000 536.586 -79.9937 93.9008 -84.3248 584.711 -37.349 111.863 -28.8839 -1096.76 TIMING: 920000 CPU: 20994.6, 0.0229566/step Wall: 20994.6, 0.0229566/step, 32.3943 hours remaining, 176.097656 MB of memory 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 6402.5588 12102.6864 5027.8803 247.9101 -113352.9476 1178.4706 1.0916 0.0000 35172.3228 -53220.0269 308.1580 -88392.3497 -53038.4625 308.6479 -12321.8502 -135.9839 454868.3032 7.5501 8.1778 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 -15.4265 -8.8963 -3.51309 0 0 -107.661 PRESSURE: 920100 -11547.7 18.3162 47.8779 18.3162 -11893.6 -93.2262 57.0145 -113.122 -13128.2 GPRESSURE: 920100 549.15 -79.6923 160.125 2.21522 521.54 -37.0838 148.178 29.0255 -1003.42 PRESSAVG: 920100 561.929 -111.388 77.7941 -111.388 493.113 -128.095 84.5982 -146.74 -1074.95 GPRESSAVG: 920100 564.507 -100.02 75.4789 -115.275 491.568 -133.988 83.6205 -158.597 -1077.24 ENERGY: 920100 6246.2508 12350.5387 5043.3594 250.1978 -113312.0641 1031.6078 2.0943 0.0000 35221.9723 -53166.0430 308.5930 -88388.0153 -52979.8102 308.6646 -12189.7974 22.4222 455255.3430 -6.6346 -7.0538 SMD 920200 -15.3802 -9.10099 -4.01802 0 -0 67.4017 PRESSURE: 920200 -11809.6 -232.585 -197.971 -232.585 -12326 39.5061 -187.573 24.4173 -13462.5 GPRESSURE: 920200 518.443 -160.672 -113.974 -167.581 333.158 11.6819 204.775 18.777 -1387.84 PRESSAVG: 920200 670.348 -105.763 239.603 -105.763 576.64 -92.1513 248.066 -109.429 -1253.92 GPRESSAVG: 920200 666.314 -114.387 233.069 -98.4928 577.294 -91.8826 245.97 -101.688 -1244.87 ENERGY: 920200 6351.3137 12297.0195 5030.0852 274.9757 -113341.9228 980.7648 3.8649 0.0000 35275.4553 -53128.4436 309.0616 -88403.8989 -52943.5608 308.9313 -12532.7105 -178.7447 455378.6333 -2.3123 -0.4220 LDB: ============= START OF LOAD BALANCING ============== 21007.9 LDB: ============== END OF LOAD BALANCING =============== 21007.9 SMD 920300 -15.3291 -9.33393 -4.2895 0 -0 161.364 PRESSURE: 920300 -11224 81.7284 -211.668 81.7284 -11677.1 160.674 -210.407 140.093 -12675.8 GPRESSURE: 920300 1179.22 124.665 -219.481 187.548 979.494 -156.606 -163.208 -70.1709 -580.177 PRESSAVG: 920300 677.614 -88.5793 57.9544 -88.5793 519.893 -67.0612 65.0311 -85.1084 -1197.71 GPRESSAVG: 920300 679.802 -86.0208 63.8716 -89.3032 521.217 -67.3582 62.1175 -88.1736 -1200.41 ENERGY: 920300 6364.4005 12284.3106 5019.3238 257.0532 -113631.0250 1464.3654 2.2101 0.0000 35112.6974 -53126.6640 307.6356 -88239.3614 -52946.6128 309.7546 -11858.9944 526.1777 454346.0906 -0.0665 0.2014 LDB: ============= START OF LOAD BALANCING ============== 21010.2 LDB: TIME 21010.2 LOAD: AVG 1.56528 MAX 1.63056 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28546 LDB: TIME 21010.2 LOAD: AVG 1.56528 MAX 1.63056 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28546 LDB: ============== END OF LOAD BALANCING =============== 21010.2 SMD 920400 -15.1447 -9.3224 -3.49438 0 0 -115.203 PRESSURE: 920400 -11746.3 89.8664 -216.765 89.8664 -11792.4 102.416 -214 80.4491 -13632.6 GPRESSURE: 920400 676.547 -135.198 -115.809 3.80288 506.107 -116.439 -96.7017 -175.471 -1626.28 PRESSAVG: 920400 654.213 -121.249 -6.93099 -121.249 668.712 -74.9143 -4.90526 -94.0019 -1305.78 GPRESSAVG: 920400 657.897 -115.909 -10.444 -117.527 662.456 -78.4292 -3.35502 -96.5935 -1313.04 ENERGY: 920400 6418.0134 12263.8436 5039.5229 253.1533 -113359.5110 1109.7861 2.4836 0.0000 35212.8641 -53059.8440 308.5132 -88272.7081 -52879.9591 309.3337 -12390.4530 -147.8750 455871.5086 5.7148 2.4360 SMD 920500 -15.2958 -9.1296 -3.38709 0 0 -152.822 PRESSURE: 920500 -12327.8 281.938 -165.837 281.938 -11965.1 88.4572 -155.072 74.6718 -13555.5 GPRESSURE: 920500 431.842 108.147 -127.939 -41.1493 365.123 -6.87204 -19.3837 -23.018 -1468.63 PRESSAVG: 920500 723.278 -75.8254 20.5322 -75.8254 561.561 -151.483 28.7022 -169.82 -1291.25 GPRESSAVG: 920500 719.981 -79.3795 17.4587 -84.5085 556.807 -139.757 30.3414 -162.872 -1281.8 ENERGY: 920500 6475.9475 12205.9401 4985.0108 242.1678 -113149.6703 872.7661 1.4283 0.0000 35272.5314 -53093.8782 309.0360 -88366.4096 -52906.0849 309.4253 -12616.1394 -223.8875 454698.9674 -2.1365 -1.6723 SMD 920600 -15.0586 -8.8398 -3.46655 0 0 -125.565 PRESSURE: 920600 -12667.4 -45.3022 26.7258 -45.3022 -11717.4 -149.923 33.4197 -157.55 -13516.8 GPRESSURE: 920600 342.17 -90.031 180.308 -165.881 473.1 -81.7674 203.868 -86.0325 -1333.17 PRESSAVG: 920600 654.814 -66.5162 -1.31877 -66.5162 692.538 -74.9515 6.04683 -87.757 -1233.9 GPRESSAVG: 920600 647.525 -69.706 3.63974 -70.8073 690.927 -73.7657 7.26485 -94.1011 -1227.26 ENERGY: 920600 6473.9774 12170.0810 4994.6979 249.8950 -113188.8562 899.0439 0.6014 0.0000 35294.4863 -53106.0734 309.2283 -88400.5596 -52917.6041 309.8560 -12633.8719 -172.6326 455223.6258 37.8184 37.0646 SMD 920700 -15.0035 -9.25682 -3.92022 0 -0 31.6892 PRESSURE: 920700 -11609.8 115.708 291.283 115.708 -11400 -82.228 300.775 -87.876 -13736.4 GPRESSURE: 920700 524.767 28.016 319.851 113.299 576.327 66.8209 163.388 -62.3041 -1559.93 PRESSAVG: 920700 616.101 -137.36 62.8835 -137.36 650.184 -68.1889 72.933 -74.5528 -1308.8 GPRESSAVG: 920700 616.663 -145.655 57.5654 -125.935 647.318 -80.7067 81.8808 -64.035 -1319.96 ENERGY: 920700 6460.9978 12087.3609 4987.1659 232.1510 -113322.4643 1043.0372 1.5631 0.0000 35317.7093 -53192.4791 309.4318 -88510.1884 -53006.1204 308.9915 -12248.7496 -152.9448 455205.5059 -14.1727 -18.6605 SMD 920800 -14.869 -9.0868 -4.26384 0 -0 150.714 PRESSURE: 920800 -11294.9 -85.4425 132.818 -85.4425 -10853.2 61.1991 141.91 53.772 -13106.7 GPRESSURE: 920800 783.614 -92.3765 105.305 -0.217854 1076.59 69.0974 -130.753 32.5805 -895.077 PRESSAVG: 920800 633.794 -26.8219 65.267 -26.8219 582.426 -59.9415 76.0877 -65.3313 -1241.69 GPRESSAVG: 920800 630.587 -20.7645 70.3361 -34.5493 592.413 -55.3495 68.4744 -72.0898 -1239.94 ENERGY: 920800 6440.4061 12238.0087 4981.2012 260.9096 -113382.9669 1085.0664 1.8051 0.0000 35246.8264 -53128.7433 308.8108 -88375.5697 -52945.7362 309.3637 -11751.5903 321.7081 455319.1494 -8.4901 -5.6472 SMD 920900 -14.6948 -9.0902 -3.92373 0 -0 32.2147 PRESSURE: 920900 -11652.4 -39.5145 122.256 -39.5145 -11587.1 -490.166 121.461 -507.468 -13379.5 GPRESSURE: 920900 351.154 -178.253 -37.8433 -177.285 547.854 -310.114 55.1864 -405.528 -1302.69 PRESSAVG: 920900 622.234 -118.185 119.992 -118.185 588.477 -58.5536 127.332 -68.5028 -1192.93 GPRESSAVG: 920900 631.026 -126.201 113.87 -113.74 585.989 -64.1586 125.171 -63.8802 -1186.38 ENERGY: 920900 6378.2202 12331.5301 5012.1978 248.1798 -113292.5565 1070.9029 1.5218 0.0000 35045.0510 -53204.9529 307.0429 -88250.0039 -53024.8031 308.9668 -12206.3402 -134.5608 456081.1024 5.9269 10.2130 SMD 921000 -14.9092 -9.01351 -3.23641 0 0 -206.906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 921000 -11045.4 2.56803 224.734 2.56803 -11641.5 -307.043 227.601 -321.572 -13234.5 GPRESSURE: 921000 815.277 33.5431 1.0598 -16.098 453.046 -148.993 101.384 -122.56 -1176.35 PRESSAVG: 921000 702.852 -41.8314 251.373 -41.8314 617.926 -188.393 249.34 -202.5 -1242.8 GPRESSAVG: 921000 708.676 -30.3344 258.31 -45.3474 620.403 -178.496 243.057 -201.892 -1252.89 TIMING: 921000 CPU: 21017.5, 0.0228239/step Wall: 21017.5, 0.0228239/step, 32.2007 hours remaining, 176.097656 MB of memory 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 6335.1342 12135.8813 4995.5308 245.5582 -113287.8504 1046.6047 1.3309 0.0000 35358.5998 -53169.2105 309.7901 -88527.8103 -52983.8359 309.3022 -11973.7916 30.6582 456255.4569 25.9929 25.3968 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 -15.5199 -8.92319 -3.10304 0 0 -253.586 PRESSURE: 921100 -11200.8 -323.11 -3.85455 -323.11 -11630.5 -454.152 5.98595 -467.139 -13617.3 GPRESSURE: 921100 894.831 -109.805 58.5428 -319.549 654.447 -78.9211 123.414 -145.798 -1127.77 PRESSAVG: 921100 751.574 -163.906 215.056 -163.906 667.219 -167.647 224.127 -183.191 -1375.69 GPRESSAVG: 921100 748.769 -171.561 207.733 -170.978 667.959 -168.013 231.593 -180.886 -1366.45 ENERGY: 921100 6429.4504 12225.1571 5028.2902 238.1730 -113773.1065 1446.6775 1.0492 0.0000 35337.1109 -53067.1982 309.6018 -88404.3091 -52884.8039 309.1927 -12149.5433 140.5029 456023.4424 14.3668 16.7583 SMD 921200 -15.0992 -9.01062 -3.13362 0 0 -243.307 PRESSURE: 921200 -11392.4 -270.745 -381.677 -270.745 -11501.8 -393.939 -373.186 -404.605 -13298.8 GPRESSURE: 921200 907.335 -134.938 -92.2658 -6.32811 840.994 -28.6599 -149.463 -129.734 -1111.21 PRESSAVG: 921200 702.475 -96.1062 113.881 -96.1062 527.854 28.2785 121.5 19.3692 -1223.15 GPRESSAVG: 921200 707.489 -93.6635 123.636 -95.7467 532.369 27.515 111.565 7.14062 -1231.54 ENERGY: 921200 6429.7586 12325.8873 4974.2897 254.5481 -113700.0454 1459.5061 0.8303 0.0000 35241.2242 -53014.0011 308.7617 -88255.2253 -52827.1329 309.9244 -12064.3552 212.3730 455618.9385 2.3917 2.7740 SMD 921300 -15.0251 -9.2008 -3.74836 0 0 -30.0996 PRESSURE: 921300 -11557.9 91.2415 573.613 91.2415 -11890.9 -177.645 585.359 -184.14 -13960.6 GPRESSURE: 921300 666.867 127.784 472.186 45.7036 307.596 -69.8483 387.052 168.216 -1679.99 PRESSAVG: 921300 765.202 -57.7185 171.158 -57.7185 627.615 -49.631 180.709 -60.0468 -1372.92 GPRESSAVG: 921300 759.278 -40.7804 160.726 -56.7272 614.54 -49.1091 195.531 -59.2785 -1367.97 ENERGY: 921300 6417.2520 12158.5716 5037.0172 245.0019 -113322.1459 1131.6754 1.1154 0.0000 35345.8488 -52985.6637 309.6783 -88331.5124 -52805.9470 309.0413 -12469.7826 -235.1771 456399.1048 6.6338 1.9488 SMD 921400 -15.187 -9.44748 -4.14375 0 -0 106.912 PRESSURE: 921400 -11230.5 -374.837 -49.1221 -374.837 -11410.6 -265.895 -39.1732 -261.252 -13517.2 GPRESSURE: 921400 962.668 -393.599 -16.9624 -164.579 854.796 -124.758 -80.6631 -102.054 -1353.73 PRESSAVG: 921400 785.792 -155.432 79.2921 -155.432 550.164 -32.1271 90.5289 -34.3089 -1363.22 GPRESSAVG: 921400 790.137 -167.168 84.2852 -147.303 549.047 -34.9976 80.0429 -29.178 -1369.94 ENERGY: 921400 6360.0527 12216.3098 5037.3192 238.3760 -113483.7373 1301.6725 1.8656 0.0000 35218.3702 -53109.7712 308.5615 -88328.1414 -52925.4736 308.8822 -12052.7622 154.5773 455887.0337 -9.0876 -10.2523 SMD 921500 -14.8941 -9.39855 -3.71354 0 0 -42.8905 PRESSURE: 921500 -11116 -113.348 167.456 -113.348 -10945.7 10.721 171.57 10.3841 -13722.8 GPRESSURE: 921500 1078 -85.4933 148.837 11.3579 1209.25 -209.934 51.5228 151.505 -1295.5 PRESSAVG: 921500 633.478 -77.5516 92.4067 -77.5516 673.149 -19.9259 97.7241 -17.3223 -1426.49 GPRESSAVG: 921500 633.136 -77.3578 88.718 -78.1316 683.142 -21.2228 105.198 -10.1703 -1422.36 ENERGY: 921500 6459.7041 12147.8875 5007.7113 245.8030 -113635.6746 1459.6607 0.9826 0.0000 35220.2684 -53093.6570 308.5781 -88313.9254 -52912.7447 308.5923 -11928.1535 330.5832 455589.0198 -39.9539 -35.3596 SMD 921600 -14.6261 -8.94599 -3.57493 0 0 -91.3876 PRESSURE: 921600 -11483.5 -370.807 296.208 -370.807 -11430.5 -89.8573 296.185 -84.7421 -13201.5 GPRESSURE: 921600 657.082 -196.365 182.093 -185.252 837.773 -72.933 168.745 -95.2359 -1149.31 PRESSAVG: 921600 647.913 -137.794 97.5079 -137.794 681.171 -36.2089 100.358 -30.1369 -1331.06 GPRESSAVG: 921600 640.265 -130.369 103.055 -138.577 675.885 -34.5229 102.578 -42.046 -1325.64 ENERGY: 921600 6349.9315 12162.5840 5006.5839 266.5980 -113581.0820 1289.5393 0.9518 0.0000 35341.9790 -53162.9145 309.6444 -88504.8935 -52976.8390 309.8115 -12038.5007 115.1822 456264.0380 -0.6598 -3.1644 SMD 921700 -14.5392 -9.23458 -3.85464 0 -0 5.43352 PRESSURE: 921700 -11738.1 -319.412 211.949 -319.412 -11813.6 269.288 210.824 276.758 -13414.3 GPRESSURE: 921700 730.716 -330.623 228.587 -216.381 439.751 174.195 -19.692 324.328 -1321.44 PRESSAVG: 921700 687.541 -86.562 187.812 -86.562 604.529 179.25 188.899 184.366 -1323.7 GPRESSAVG: 921700 694.435 -97.2543 184.031 -80.3895 604.055 177.915 171.262 188.897 -1324.94 ENERGY: 921700 6386.1472 12195.0524 5010.8969 250.0552 -113540.7852 1271.9335 1.5062 0.0000 35231.7667 -53193.4270 308.6788 -88425.1937 -53002.4888 309.5190 -12322.0208 -50.3254 455786.7478 -10.5432 -8.8163 SMD 921800 -14.5644 -9.28981 -3.99885 0 -0 55.1843 PRESSURE: 921800 -12017 136.214 434.958 136.214 -11420.1 -73.3703 433.405 -61.3808 -13110.5 GPRESSURE: 921800 508.524 -9.04489 263.755 -82.1601 840.686 -100.019 232.367 31.5262 -998.346 PRESSAVG: 921800 648.275 -120.274 173.943 -120.274 734.801 -18.4513 172.657 -7.5228 -1269.5 GPRESSAVG: 921800 642.712 -113.449 171.904 -136.472 739.317 -20.0706 188.856 -9.90696 -1272.64 ENERGY: 921800 6308.9688 12108.0222 5031.6553 257.2640 -113719.4733 1457.4850 1.3935 0.0000 35355.2177 -53199.4667 309.7604 -88554.6844 -53011.4495 308.8621 -12182.5350 116.9546 455494.0487 37.8585 36.4638 SMD 921900 -14.7681 -8.71142 -4.09111 0 -0 86.8877 PRESSURE: 921900 -11951.1 130.328 204.169 130.328 -12027.7 -46.6113 207.095 -41.3089 -13243.1 GPRESSURE: 921900 410.948 -59.817 86.7514 -87.3782 246.892 48.1524 93.9634 -68.3661 -1431.05 PRESSAVG: 921900 601.872 -101.643 98.7865 -101.643 627.036 27.8213 102.047 35.9457 -1260.24 GPRESSAVG: 921900 596.66 -101.119 102.98 -99.9499 629.837 31.9695 93.2729 37.5825 -1258.23 ENERGY: 921900 6429.6624 12200.3555 5003.5818 269.2237 -113426.6053 1194.9574 1.8456 0.0000 35117.7547 -53209.2241 307.6799 -88326.9788 -53025.0679 309.3105 -12407.2759 -257.7349 456216.5624 -10.4453 -10.5762 SMD 922000 -14.9761 -9.24381 -4.18313 0 -0 118.506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 922000 -11827.7 -230.243 -224.615 -230.243 -11613.9 -216.704 -220.107 -206.699 -13700.9 GPRESSURE: 922000 479.499 -104.127 -14.7685 -238.661 794.023 -54.5721 -221.776 -109.794 -1559.24 PRESSAVG: 922000 704.258 -136.002 116.958 -136.002 659.594 -65.9181 118.866 -57.3442 -1312.65 GPRESSAVG: 922000 705.882 -147.661 122.589 -135.799 658.529 -61.4083 127.62 -65.9788 -1310.13 TIMING: 922000 CPU: 21040.3, 0.022839/step Wall: 21040.3, 0.022839/step, 32.2157 hours remaining, 176.097656 MB of memory 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 6421.4757 12185.6242 4961.7211 236.5921 -113732.0943 1450.7007 1.8820 0.0000 35228.0914 -53246.0071 308.6466 -88474.0985 -53056.5480 308.6802 -12380.8680 -95.2405 455673.0261 17.0683 18.0926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 922000 SMD 922100 -14.8657 -9.26148 -3.56458 0 0 -96.7201 PRESSURE: 922100 -11188.5 -124.379 120.762 -124.379 -11450.8 -179.368 131.549 -178.744 -13492.8 GPRESSURE: 922100 1022.6 -188.749 44.7232 -182.29 974.272 -151.775 141.464 -50.8916 -1253.01 PRESSAVG: 922100 677.385 -59.7104 101.051 -59.7104 732.149 -112.747 110.35 -107.854 -1328.97 GPRESSAVG: 922100 680.508 -54.1392 92.1407 -46.7653 727.717 -112.159 112.872 -105.737 -1333.65 ENERGY: 922100 6409.1676 12193.2343 4985.7159 269.0971 -113659.0860 1566.6310 1.0255 0.0000 35112.2728 -53121.9417 307.6319 -88234.2145 -52937.8961 308.7189 -12044.0362 247.9554 455556.4122 26.8543 24.8590 SMD 922200 -15.1838 -8.81518 -4.23904 0 -0 137.237 PRESSURE: 922200 -11495.9 -309.611 -207.499 -309.611 -11809.8 -192.768 -203.258 -192.629 -13407.3 GPRESSURE: 922200 616.665 -274.411 -127.94 -187.333 416.223 -209.527 -172.856 -217.433 -1225.23 PRESSAVG: 922200 650.602 -162.88 117.002 -162.88 594.365 35.4797 127.153 32.2975 -1298.58 GPRESSAVG: 922200 658.164 -165.704 120.32 -175.547 587.868 33.4395 122.801 34.7011 -1300.62 ENERGY: 922200 6421.1453 12185.9613 5012.1132 248.1423 -113300.1385 1227.8567 0.6874 0.0000 35181.9275 -53022.3050 308.2422 -88204.2324 -52839.8401 309.2215 -12237.6681 -64.1143 456322.1323 -17.8712 -18.1961 SMD 922300 -15.0803 -9.37765 -4.18077 0 -0 116.644 PRESSURE: 922300 -11521.4 -336.006 33.0361 -336.006 -11912 -150.523 38.8594 -142.879 -13432.2 GPRESSURE: 922300 486.849 -99.434 -274.07 -167.264 598.83 -92.7118 -21.7737 -211.994 -1208.63 PRESSAVG: 922300 717.981 -149.593 81.6211 -149.593 593.24 -34.7229 86.1623 -28.4048 -1334.62 GPRESSAVG: 922300 721.048 -140.353 72.1581 -144.277 591.384 -36.3782 84.194 -18.2268 -1326.56 ENERGY: 922300 6417.4250 12307.8090 5021.4597 247.8452 -113297.3006 1159.3630 0.4935 0.0000 35209.7405 -52933.1647 308.4858 -88142.9053 -52751.9505 309.9095 -12288.5299 -40.9841 455846.5557 -7.7991 -4.7101 SMD 922400 -14.914 -9.68244 -3.53159 0 0 -109.225 PRESSURE: 922400 -11561 -27.7983 140.228 -27.7983 -12034.6 -52.7106 152.891 -47.35 -13908 GPRESSURE: 922400 609.194 50.285 78.0637 19.4618 346.348 9.55902 35.5994 -85.536 -1685.35 PRESSAVG: 922400 701.84 -74.5473 85.4711 -74.5473 718.841 54.3682 94.4876 60.8082 -1372.22 GPRESSAVG: 922400 688.172 -78.3879 98.1552 -66.9732 728.053 48.1274 90.9723 49.3328 -1373.19 ENERGY: 922400 6446.8814 12260.5849 5052.2147 251.8331 -113456.6598 1195.3822 0.7968 0.0000 35324.0479 -52924.9189 309.4873 -88248.9668 -52737.0356 309.6347 -12501.2304 -243.2697 455338.8232 16.1542 14.3465 SMD 922500 -15.0172 -9.3726 -3.86249 0 -0 5.38093 PRESSURE: 922500 -11270.7 -172.257 59.0759 -172.257 -11374.5 -430.047 68.9256 -431.366 -12819.7 GPRESSURE: 922500 1037.8 -71.3419 57.4164 -175.923 1129.48 -322.109 -63.6284 -462.373 -665.043 PRESSAVG: 922500 536.181 -136.233 -19.419 -136.233 712.861 -104.23 -7.34988 -101.952 -1310.18 GPRESSAVG: 922500 541.381 -147.202 -25.7754 -146.702 709.322 -97.7551 -1.17132 -91.8046 -1314.96 ENERGY: 922500 6375.6620 12225.2107 5061.7534 241.4304 -113678.4807 1485.1584 1.5286 0.0000 35292.7062 -52995.0310 309.2127 -88287.7373 -52810.1577 309.6225 -11821.6209 500.7474 453479.5817 -20.3804 -21.4183 SMD 922600 -14.9241 -9.7663 -3.98775 0 -0 48.5472 PRESSURE: 922600 -11418.4 -316.973 -37.2712 -316.973 -11319.4 -149.07 -21.576 -136.174 -12790.3 GPRESSURE: 922600 958.984 -284.259 -81.2978 -365.743 926.425 -75.7959 75.3704 -201.263 -718.52 PRESSAVG: 922600 675.339 -94.4766 -8.29675 -94.4766 718.91 1.09641 4.68246 7.35967 -1316.32 GPRESSAVG: 922600 677.841 -80.197 -5.72446 -82.3911 714.317 -11.2653 5.27959 3.72492 -1314.28 ENERGY: 922600 6367.4675 12267.2190 5031.1157 242.2382 -113617.4104 1365.9027 3.9300 0.0000 35376.8352 -52962.7020 309.9498 -88339.5372 -52773.3999 309.2693 -11842.6605 388.9629 454169.2562 25.9762 25.9596 SMD 922700 -15.155 -9.69754 -3.72056 0 0 -44.6178 PRESSURE: 922700 -12245.7 -99.1013 203.601 -99.1013 -11822.1 82.9883 219.183 103.407 -13869 GPRESSURE: 922700 -65.8923 -170.662 180.029 -202.303 510.446 -48.4988 137.684 -31.7897 -1582.98 PRESSAVG: 922700 698.856 -167.333 20.7997 -167.333 703.152 -36.8496 35.7595 -18.9903 -1375.44 GPRESSAVG: 922700 700.269 -173.548 19.5554 -171.65 706.626 -24.4837 41.3174 -26.1129 -1379.13 ENERGY: 922700 6453.5126 12351.9750 5067.1069 265.2343 -113396.4685 974.0910 3.6499 0.0000 35284.8483 -52996.0505 309.1439 -88280.8988 -52809.0424 309.8885 -12645.5712 -379.4745 454893.2716 8.8577 9.2547 SMD 922800 -15.3499 -9.72443 -3.53667 0 0 -108.851 PRESSURE: 922800 -11733.8 -325.301 195.234 -325.301 -11448.5 -151.717 208.838 -130.725 -13672 GPRESSURE: 922800 321.022 -214.051 176.591 -347.99 599.054 -140.057 -43.9599 -331.076 -1588.94 PRESSAVG: 922800 703.063 -126.879 18.6465 -126.879 788.23 83.3827 32.6331 104.952 -1414 GPRESSAVG: 922800 693.933 -118.913 16.3249 -135.58 784.333 90.1244 27.8117 110.652 -1404.14 ENERGY: 922800 6414.1067 12370.6234 5059.8617 261.4023 -113082.6305 913.1482 3.1288 0.0000 35119.3947 -52940.9648 307.6943 -88060.3594 -52763.9753 309.2239 -12284.7718 -222.9530 456083.5912 25.7655 24.7075 SMD 922900 -15.1864 -9.48734 -3.63893 0 0 -73.6704 PRESSURE: 922900 -11549.5 95.9234 172.67 95.9234 -11383.9 213.374 175.835 233.237 -13356.4 GPRESSURE: 922900 629.563 -22.2266 81.4389 175.863 719.028 215.318 120.74 199.518 -1079 PRESSAVG: 922900 695.029 -10.2524 95.1005 -10.2524 731.258 70.8275 103.567 91.0589 -1486.54 GPRESSAVG: 922900 701.331 -26.8551 101.006 -9.20613 733.265 68.4231 101.086 88.2546 -1481.37 ENERGY: 922900 6548.9599 12224.2347 5032.1307 256.9775 -113526.0699 1331.3689 2.7063 0.0000 35237.7469 -52891.9450 308.7312 -88129.6918 -52711.6171 310.1332 -12096.6157 89.8627 454697.1932 -20.0835 -15.5903 SMD 923000 -15.2207 -9.4458 -3.51997 0 0 -115.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 923000 -11003.5 -108.711 -265.512 -108.711 -11115.7 -362.827 -259.001 -348.951 -13462.5 GPRESSURE: 923000 1193.84 -45.9099 -87.8121 -79.0213 1048.59 -41.1097 -199.478 -98.5952 -1129.06 PRESSAVG: 923000 716.408 -15.8499 72.8769 -15.8499 801.473 -49.242 76.0799 -29.4332 -1489.46 GPRESSAVG: 923000 716.553 -16.0166 71.519 -6.35107 797.228 -51.7435 86.1691 -22.2213 -1496.41 TIMING: 923000 CPU: 21063.1, 0.0228182/step Wall: 21063.1, 0.0228182/step, 32.18 hours remaining, 176.097656 MB of memory 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 6344.8109 12352.2034 5091.5941 238.1726 -113473.8131 1243.5222 1.9368 0.0000 35329.7509 -52871.8222 309.5373 -88201.5731 -52690.6507 309.9472 -11860.5673 371.1252 455597.3659 9.4727 5.7908 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 -15.4079 -9.4664 -3.44826 0 0 -140.606 PRESSURE: 923100 -11661.6 -19.4547 512.055 -19.4547 -11791.9 -278.968 523.472 -269.833 -13968.2 GPRESSURE: 923100 422.983 -340.188 378.897 -125.357 572.354 -125.271 493.963 7.71595 -1719.09 PRESSAVG: 923100 772.171 -44.7823 -11.3611 -44.7823 714.116 -169.859 -1.77813 -156.344 -1425.16 GPRESSAVG: 923100 771.643 -39.4365 -11.5736 -58.0272 724.031 -169.109 -8.39971 -150.344 -1428.07 ENERGY: 923100 6458.5364 12322.8735 5088.6147 259.6803 -113577.7355 1282.4212 3.0056 0.0000 35282.0898 -52880.5141 309.1197 -88162.6039 -52700.0497 310.4687 -12473.8884 -241.2510 456018.6622 20.3767 22.5359 SMD 923200 -15.1648 -9.68561 -3.47404 0 0 -131.996 PRESSURE: 923200 -11304.4 62.4876 283.022 62.4876 -11038.5 -102.198 295.111 -92.5862 -13456.8 GPRESSURE: 923200 912.399 2.02024 317.405 -3.86275 1111.93 -41.9486 87.062 -34.978 -1413.72 PRESSAVG: 923200 681.889 65.6817 3.6159 65.6817 748.457 -63.9186 17.081 -51.8476 -1360.35 GPRESSAVG: 923200 681.535 68.7071 1.81709 67.526 753.077 -70.0104 21.71 -62.7441 -1360.83 ENERGY: 923200 6487.5312 12095.6480 5141.3449 260.8799 -113275.4394 1266.4509 4.0210 0.0000 35071.3121 -52948.2513 307.2730 -88019.5635 -52767.8049 309.2066 -11933.2120 203.5345 455668.5002 23.3307 24.5928 SMD 923300 -15.0115 -9.77651 -3.85465 0 0 -0.120591 PRESSURE: 923300 -12053.9 -53.6734 116.41 -53.6734 -11713 -99.9502 127.725 -88.2558 -13759 GPRESSURE: 923300 95.5897 -223.33 -43.4968 10.7164 493.989 -57.7665 26.074 81.3723 -1770.61 PRESSAVG: 923300 540.397 -20.2699 27.3765 -20.2699 844.095 -109.713 39.8369 -98.8817 -1423.17 GPRESSAVG: 923300 541.875 -24.4936 20.4635 -18.562 834.482 -106.493 38.9251 -104.632 -1424.43 ENERGY: 923300 6369.5304 12312.7450 5106.8281 251.3629 -113082.1994 1001.7976 2.8758 0.0000 35160.3324 -52876.7272 308.0530 -88037.0596 -52692.6288 309.5339 -12508.6444 -393.6779 456039.5992 -12.8912 -16.0260 SMD 923400 -15.1244 -9.3653 -4.02136 0 -0 57.4438 PRESSURE: 923400 -11766 113.493 27.2545 113.493 -11536.9 154.906 40.5815 160.649 -14359 GPRESSURE: 923400 331.15 26.8222 -200.342 -37.2774 647.377 -72.0093 -131.03 113.333 -1787.42 PRESSAVG: 923400 618.872 -29.0103 57.9206 -29.0103 774.434 -108.5 68.5645 -102.471 -1395.36 GPRESSAVG: 923400 623.568 -21.5423 58.9436 -35.4945 771.65 -106.064 74.9986 -96.9259 -1393.73 ENERGY: 923400 6432.1248 12312.2657 5046.3861 257.6100 -113284.8712 1156.5606 3.9452 0.0000 35215.4835 -52860.4954 308.5362 -88075.9789 -52672.5884 309.4834 -12553.9846 -269.6314 455920.3667 -0.6836 0.4948 SMD 923500 -14.8858 -9.52099 -3.42452 0 0 -150.242 PRESSURE: 923500 -11846.5 235.149 61.0618 235.149 -11722.3 -157.875 61.206 -155.757 -13723.5 GPRESSURE: 923500 484.578 147.679 142.139 43.245 535.372 -262.3 -66.289 -378.596 -1379.05 PRESSAVG: 923500 573.615 38.0145 80.6388 38.0145 753.816 -63.1205 90.2155 -60.6391 -1350.67 GPRESSAVG: 923500 576.684 35.0576 86.5572 48.182 758.425 -65.3032 76.0164 -65.0633 -1340.99 ENERGY: 923500 6380.3698 12178.2834 5050.3070 254.1344 -113266.7836 1022.4283 2.3428 0.0000 35479.6281 -52899.2899 310.8504 -88378.9180 -52715.2094 309.2605 -12430.7462 -119.7002 454364.0650 -7.7480 -1.9591 SMD 923600 -14.874 -9.18362 -3.29479 0 0 -195.656 PRESSURE: 923600 -12268.4 -157.618 31.1667 -157.618 -11097.1 246.601 30.7519 250.485 -13128 GPRESSURE: 923600 494.458 -124.53 127.507 78.7067 1153.45 89.4247 -27.2397 216.555 -960.062 PRESSAVG: 923600 561.08 28.6466 60.6727 28.6466 846.196 -52.2801 61.0185 -47.9577 -1440.22 GPRESSAVG: 923600 561.585 29.3416 60.411 23.0589 846.511 -67.8738 73.4459 -33.2428 -1451.75 ENERGY: 923600 6367.6601 12282.3764 4974.4491 257.6270 -113305.9890 1072.8634 1.1576 0.0000 35422.9479 -52926.9074 310.3538 -88349.8553 -52742.9240 310.1243 -12164.5259 229.2825 454414.3557 -10.9814 -14.5511 SMD 923700 -15.2184 -9.31458 -3.52753 0 0 -115.151 PRESSURE: 923700 -11517.7 135.447 365.689 135.447 -11378.1 302.488 371.115 300.696 -12504.8 GPRESSURE: 923700 1209.14 25.8498 121.351 54.0727 1068.26 41.932 239.218 265.008 -423.203 PRESSAVG: 923700 610.463 -56.4009 189.055 -56.4009 755.947 7.72155 191.925 11.3835 -1333.27 GPRESSAVG: 923700 608.679 -60.7637 188.174 -57.526 756.91 26.7737 189.461 -1.39538 -1341.21 ENERGY: 923700 6319.5744 12251.8346 5015.3986 237.6245 -113402.2881 1344.6849 1.0226 0.0000 35309.9649 -52922.1836 309.3640 -88232.1484 -52740.4363 309.5729 -11800.2107 618.0640 454476.4103 11.0474 8.1269 SMD 923800 -14.9587 -9.272 -3.80292 0 0 -19.8309 PRESSURE: 923800 -12101 590.648 305.675 590.648 -12037.1 -67.9742 303.796 -68.0188 -14355.4 GPRESSURE: 923800 181.565 271.366 14.7063 457.543 125.634 -161.402 30.5964 -26.0966 -2205.93 PRESSAVG: 923800 589.709 -48.8619 98.3646 -48.8619 745.145 6.8729 98.2569 6.33194 -1285.48 GPRESSAVG: 923800 586.041 -50.8327 102.122 -35.927 738.61 -6.0638 90.8112 13.644 -1280.5 ENERGY: 923800 6322.1643 12386.0782 5120.0808 272.9125 -112997.9636 737.4175 1.3509 0.0000 35227.3662 -52930.5933 308.6403 -88157.9595 -52741.4583 309.5679 -12831.1735 -632.9114 454829.0065 16.4590 14.7176 SMD 923900 -14.8868 -9.38934 -3.71967 0 0 -49.0978 PRESSURE: 923900 -11663.3 242.802 422.832 242.802 -11655.2 -135.551 424.422 -140.02 -13720.7 GPRESSURE: 923900 403.171 87.4664 299.317 -312.098 455.839 -118.73 185.176 -161.113 -1363.74 PRESSAVG: 923900 695.515 2.67966 149.328 2.67966 705.093 -89.2043 147.287 -90.0753 -1356.9 GPRESSAVG: 923900 687.58 3.64225 144.273 -11.1439 702.804 -86.1996 150.425 -94.4603 -1351.01 ENERGY: 923900 6414.0399 12228.5488 5038.8423 249.9785 -113326.1414 1077.7427 2.1688 0.0000 35343.8320 -52970.9885 309.6607 -88314.8204 -52783.9416 310.1623 -12346.3907 -168.2421 454298.5293 14.5694 13.1240 SMD 924000 -15.3953 -9.6774 -3.80056 0 0 -21.3442 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 924000 -11070 515.765 105.593 515.765 -11640.3 -42.498 121.171 -51.7126 -13463.6 GPRESSURE: 924000 751.965 457.078 63.6869 310.663 551.656 -230.956 184.222 61.3365 -1595.45 PRESSAVG: 924000 616.893 64.8074 58.5075 64.8074 661.169 -67.0527 65.7054 -70.3298 -1331.27 GPRESSAVG: 924000 623.534 63.4423 68.9252 73.9604 666.881 -61.267 70.1962 -68.3714 -1336.78 TIMING: 924000 CPU: 21086.1, 0.0230179/step Wall: 21086.1, 0.0230179/step, 32.4553 hours remaining, 176.097656 MB of memory 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 6435.9876 12259.5380 5002.1001 256.5044 -113015.9921 1020.0092 4.0157 0.0000 35106.0350 -52931.8021 307.5772 -88037.8371 -52751.5381 309.2357 -12057.9822 -97.2777 455235.0133 -17.7350 -15.4539 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 -15.4034 -9.44696 -3.92382 0 -0 21.1269 PRESSURE: 924100 -11474 206.01 361.615 206.01 -11519.3 -19.9047 372.54 -28.6733 -13556.3 GPRESSURE: 924100 798.387 133.621 133.084 40.5081 836.015 -92.5092 204.435 -183.514 -1170.94 PRESSAVG: 924100 684.636 65.0612 264.548 65.0612 646.908 14.2057 278.319 2.97869 -1390.3 GPRESSAVG: 924100 685.799 72.2321 253.523 69.6391 646.47 14.0866 280.988 -5.84349 -1386.92 ENERGY: 924100 6514.5477 12258.5369 5019.1260 256.7960 -113638.0427 1298.5123 1.9422 0.0000 35339.9647 -52948.6170 309.6268 -88288.5817 -52765.7103 309.3445 -12183.2069 154.4867 454573.0923 -19.5867 -18.2160 SMD 924200 -15.25 -9.13304 -3.73076 0 0 -46.2876 PRESSURE: 924200 -11426.2 -90.9853 494.18 -90.9853 -11776.1 235.826 497.122 235.097 -13568 GPRESSURE: 924200 841.026 -208.714 453.649 -206.037 777.682 20.3178 203.76 10.298 -1325.73 PRESSAVG: 924200 772.061 66.447 250.001 66.447 645.445 -8.89222 256.326 -12.9654 -1360.73 GPRESSAVG: 924200 765.725 62.4777 260.237 53.8144 646.575 -9.3826 247.529 -6.52066 -1357.4 ENERGY: 924200 6447.0753 12272.1568 5037.2214 249.0143 -113238.6578 1077.8068 1.0827 0.0000 35245.6686 -52908.6318 308.8006 -88154.3005 -52727.0602 310.0701 -12256.7550 97.6595 455252.2707 18.9247 18.3013 LDB: ============= START OF LOAD BALANCING ============== 21099.4 LDB: ============== END OF LOAD BALANCING =============== 21099.4 SMD 924300 -15.1593 -9.05674 -3.47908 0 0 -134.066 PRESSURE: 924300 -11274.6 207.605 538.232 207.605 -12008.9 -364.086 540.9 -371.199 -13244.6 GPRESSURE: 924300 775.368 218.259 341.948 245.248 151.927 -288.418 451.269 -260.932 -1241.54 PRESSAVG: 924300 715.32 -47.6011 227.236 -47.6011 617.809 -34.7474 230.205 -37.2667 -1286.4 GPRESSAVG: 924300 717.166 -44.9275 224.945 -41.036 615.414 -29.2913 225.236 -40.0845 -1293.73 ENERGY: 924300 6388.1648 12159.5097 5082.6321 246.1979 -113279.2866 1180.2042 0.9724 0.0000 35328.3548 -52893.2507 309.5251 -88221.6055 -52702.7672 309.7130 -12176.0395 -104.7471 454716.4914 15.5755 12.9497 LDB: ============= START OF LOAD BALANCING ============== 21101.7 LDB: TIME 21101.7 LOAD: AVG 1.56426 MAX 1.60601 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28627 LDB: TIME 21101.7 LOAD: AVG 1.56426 MAX 1.60601 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28627 LDB: ============== END OF LOAD BALANCING =============== 21101.7 SMD 924400 -15.0063 -9.47477 -3.50012 0 0 -127.105 PRESSURE: 924400 -10831.9 219.97 279.425 219.97 -11177.8 -352.101 290.002 -354.412 -13051.1 GPRESSURE: 924400 903.42 121.233 303.966 267.068 1055.69 -156.912 326.088 -322.917 -1069.84 PRESSAVG: 924400 701 14.5855 132.793 14.5855 635.155 -75.8944 142.926 -79.381 -1303.69 GPRESSAVG: 924400 702.639 8.34565 127.67 18.2543 638.634 -81.7422 140.795 -75.8057 -1306.3 ENERGY: 924400 6417.4530 12191.9202 5062.9552 244.2534 -113300.8100 1222.9672 1.0874 0.0000 35201.0760 -52959.0977 308.4099 -88160.1737 -52769.2645 310.0876 -11686.9387 296.4264 453428.9695 10.8222 11.6581 SMD 924500 -14.9483 -9.39358 -3.98384 0 -0 40.588 PRESSURE: 924500 -11424.8 -69.8476 152.459 -69.8476 -11669.2 114.915 163.612 116.186 -13362.1 GPRESSURE: 924500 318.415 -255.211 156.377 -34.6117 356.112 141.504 208.583 107.274 -1358.05 PRESSAVG: 924500 715.061 23.5818 142.133 23.5818 622.852 29.4567 152.342 29.741 -1332.15 GPRESSAVG: 924500 716.897 23.0872 141.702 27.7907 624.395 34.4711 165.21 21.2381 -1326.4 ENERGY: 924500 6361.3708 12401.7771 5056.1244 262.9966 -113242.3430 881.5158 1.5904 0.0000 35251.3263 -53025.6416 308.8502 -88276.9679 -52834.9109 310.2462 -12152.0345 -227.8398 454149.6404 1.9215 4.9629 SMD 924600 -14.6788 -9.54167 -4.16328 0 -0 102.577 PRESSURE: 924600 -11174.5 -175.33 -36.7856 -175.33 -11983.8 -340.363 -25.4146 -341.735 -13718.8 GPRESSURE: 924600 825.76 -61.5953 -16.9789 -167.838 237.624 -130.207 -90.8194 -147.211 -1555.44 PRESSAVG: 924600 742.5 -43.0122 91.3077 -43.0122 525.931 -23.8174 103.167 -22.4598 -1324.32 GPRESSAVG: 924600 738.009 -46.4586 93.7542 -51.8309 526.902 -20.7803 91.8339 -22.3081 -1321.19 ENERGY: 924600 6470.2896 12144.3490 5019.2746 277.5116 -113166.5292 1012.4132 1.9522 0.0000 35097.2551 -53143.4839 307.5003 -88240.7390 -52955.6058 309.0610 -12292.3622 -164.0170 455840.4971 -18.6308 -18.7604 SMD 924700 -14.8903 -9.0562 -3.8579 0 0 -3.85712 PRESSURE: 924700 -11573.7 -51.1352 -62.1193 -51.1352 -11656.9 -19.8696 -52.9622 -28.2994 -13126.9 GPRESSURE: 924700 619.586 -8.65743 -113.604 112.519 407.927 104.028 86.6491 8.55688 -1147.48 PRESSAVG: 924700 614.949 -56.0913 113.031 -56.0913 596.078 -55.4484 122.377 -62.2634 -1184.92 GPRESSAVG: 924700 621.451 -42.0852 121.036 -57.5959 595.488 -58.9426 130.889 -59.8969 -1185.79 ENERGY: 924700 6371.8848 12406.9179 5039.7065 256.1279 -113472.0607 1088.7765 1.4362 0.0000 35223.5525 -53083.6584 308.6069 -88307.2109 -52901.5798 308.7380 -12119.1550 -39.9890 455885.6124 8.7030 10.3828 SMD 924800 -15.1125 -9.18535 -3.2829 0 0 -203.955 PRESSURE: 924800 -11891.9 -165.774 139.741 -165.774 -11566.2 79.2998 151.887 72.6432 -13666.5 GPRESSURE: 924800 418.212 20.8629 -81.9243 -197.489 333.186 25.4214 -84.3574 11.1777 -1763.67 PRESSAVG: 924800 560.951 -33.9 70.3696 -33.9 594.905 56.5085 78.9304 51.3744 -1123.6 GPRESSAVG: 924800 561.089 -33.2942 59.1678 -33.1574 596.339 45.4437 84.0679 49.6529 -1117.01 ENERGY: 924800 6408.4029 12338.9987 5014.8023 222.5943 -113289.7351 942.1515 1.4561 0.0000 35272.0538 -53089.2755 309.0318 -88361.3293 -52909.5272 309.5316 -12374.8545 -337.4248 456690.4000 10.7510 13.4719 SMD 924900 -15.1813 -9.38287 -3.10835 0 0 -264.939 PRESSURE: 924900 -11464 -282.244 351.288 -282.244 -11549.7 93.0772 359.079 79.8059 -13612.5 GPRESSURE: 924900 1020.52 -187.793 363.179 -221.544 638.062 17.8387 258.256 185.245 -1173.79 PRESSAVG: 924900 626.915 -92.5288 164.032 -92.5288 640.139 28.4392 174.078 17.575 -1302.38 GPRESSAVG: 924900 623.212 -104.118 166.37 -99.7591 640.622 34.2822 161.524 14.8702 -1306.88 ENERGY: 924900 6391.0898 12407.7224 4999.1607 256.3695 -113518.7829 1137.5834 2.0912 0.0000 35327.3767 -52997.3893 309.5165 -88324.7660 -52817.1997 309.8325 -12208.7517 161.5979 455063.8234 -11.7763 -14.3492 SMD 925000 -15.4213 -9.21832 -3.79947 0 0 -25.1968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 925000 -11720.9 -166.04 193.769 -166.04 -11227.4 238.041 199.805 225.027 -13004.5 GPRESSURE: 925000 1084.53 -438.234 249.031 -163.738 960.674 66.9241 177.7 -41.6963 -667.53 PRESSAVG: 925000 570.843 -128.07 76.5158 -128.07 643.343 50.9601 83.9331 36.4187 -1242.7 GPRESSAVG: 925000 562.797 -130.954 74.9566 -119.254 643.756 52.1494 104.234 43.014 -1234.38 TIMING: 925000 CPU: 21109, 0.0228625/step Wall: 21109, 0.0228625/step, 32.2297 hours remaining, 176.097656 MB of memory 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 6453.0995 12279.4432 5048.5316 249.4831 -113397.9674 1241.9516 1.1634 0.0000 35101.3025 -53022.9925 307.5358 -88124.2950 -52835.9450 309.5725 -11984.2852 459.2238 455360.6127 -9.5037 -9.2764 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 -14.7016 -9.55503 -4.42781 0 -0 192.737 PRESSURE: 925100 -11922.5 -251.62 89.853 -251.62 -11642.9 134.841 93.577 136.294 -13214.5 GPRESSURE: 925100 461.591 -299.914 -2.28324 -257.68 525.77 -55.0656 -142.055 -172.132 -1239.61 PRESSAVG: 925100 606.307 -84.3058 209.897 -84.3058 575.069 -61.0218 215.349 -68.0709 -1262.64 GPRESSAVG: 925100 611.369 -70.3996 213.447 -84.8794 569.893 -58.6636 198.734 -74.0866 -1276.47 ENERGY: 925100 6369.5733 12300.2315 5080.8443 247.8565 -113808.5878 1460.8485 0.7887 0.0000 35229.7351 -53118.7098 308.6610 -88348.4449 -52931.2979 309.6343 -12259.9727 -84.0839 456044.9213 -27.0866 -31.7369 SMD 925200 -14.3359 -9.698 -4.46056 0 -0 203.768 PRESSURE: 925200 -11134.1 -106.45 324.244 -106.45 -11336.6 301.597 334.094 290.483 -13354.5 GPRESSURE: 925200 1073.18 44.3833 159.648 16.7308 1109.54 85.9513 135.301 14.1019 -1056.73 PRESSAVG: 925200 618.745 -141.666 -12.2122 -141.666 732.251 69.9222 -2.95344 66.524 -1325.81 GPRESSAVG: 925200 619.627 -145.75 -8.36475 -143.802 727.819 66.1436 2.0144 80.7086 -1320.53 ENERGY: 925200 6345.0364 12211.9202 5030.7644 239.0420 -113649.4957 1411.0056 1.8339 0.0000 35308.7900 -53101.1032 309.3537 -88409.8932 -52913.0473 308.9323 -11941.7243 375.3297 455967.9028 8.3939 8.9704 SMD 925300 -14.5963 -9.73154 -3.8289 0 0 -16.0148 PRESSURE: 925300 -11358 -479.684 265.128 -479.684 -11648.4 616.267 277.142 606.962 -13522.7 GPRESSURE: 925300 523.243 -201.179 170.489 -219.323 448.097 313.785 244.367 153.628 -1516.09 PRESSAVG: 925300 631.27 -227.273 6.17753 -227.273 822.495 1.90721 16.3313 -5.95423 -1407.1 GPRESSAVG: 925300 633.612 -233.648 3.26822 -222.572 822.56 2.16663 12.6828 -13.6969 -1407.34 ENERGY: 925300 6401.0084 12297.9019 5031.6112 219.2000 -113268.3289 1165.9445 1.5416 0.0000 34980.0582 -53171.0629 306.4735 -88151.1212 -52984.6609 308.3190 -12176.3788 -181.5820 457384.6174 15.5555 16.2755 SMD 925400 -15.0674 -9.48825 -3.27542 0 0 -208.639 PRESSURE: 925400 -11593.6 -293.729 -93.2509 -293.729 -10828.9 343.772 -72.7516 340.823 -12868.6 GPRESSURE: 925400 734.447 -257.566 -183.019 -115.179 1205.43 126.949 -240.103 469.73 -742.447 PRESSAVG: 925400 604.385 -157.877 80.6634 -157.877 721.814 88.7418 96.8408 82.4665 -1267.91 GPRESSAVG: 925400 606.971 -153.933 79.4879 -152.189 728.111 99.8076 102.922 71.4289 -1272.78 ENERGY: 925400 6410.8124 12249.9339 4996.0127 283.4770 -113710.4987 1392.9747 2.3183 0.0000 35208.0017 -53166.9680 308.4706 -88374.9697 -52978.8799 308.0412 -11763.6825 399.1443 455403.3948 19.4300 20.7661 SMD 925500 -15.0199 -9.67259 -3.18115 0 0 -241.735 PRESSURE: 925500 -11825 -59.7345 -65.5175 -59.7345 -12011 256.116 -58.204 246.512 -14087.2 GPRESSURE: 925500 330.966 111.813 179.358 141.491 344.753 196.775 53.2188 215.087 -1816.1 PRESSAVG: 925500 645.771 -141.629 75.3134 -141.629 608.229 -4.4589 89.109 -12.7043 -1266.54 GPRESSAVG: 925500 640.326 -149.188 74.4415 -148.348 613.172 -7.71321 88.1192 -7.10201 -1257.29 ENERGY: 925500 6431.2113 12277.4430 4995.6489 252.0707 -113371.0501 1040.7070 1.5812 0.0000 35189.3200 -53183.0680 308.3069 -88372.3881 -52998.5655 309.2011 -12641.0779 -380.1260 455946.6271 -4.1807 -1.2645 SMD 925600 -14.8527 -9.53078 -3.88937 0 -0 3.9497 PRESSURE: 925600 -11984.9 186.833 78.8841 186.833 -11516.7 323.717 85.1428 307.623 -13274.5 GPRESSURE: 925600 429.009 155.523 158.923 -70.9646 902.27 64.02 -2.98568 80.9993 -1196.65 PRESSAVG: 925600 638.431 -116.301 94.6343 -116.301 583.118 18.9511 98.2775 8.35402 -1260.14 GPRESSAVG: 925600 647.04 -106.193 100.798 -126.208 579.645 22.4869 91.2945 1.46703 -1261.11 ENERGY: 925600 6368.5285 12196.2147 5072.2447 267.2042 -113527.2526 1246.1911 1.6188 0.0000 35191.3566 -53183.8940 308.3248 -88375.2505 -52994.7225 309.0880 -12258.7114 44.8775 455597.3394 -12.8652 -11.4758 SMD 925700 -14.9622 -8.97311 -4.23833 0 -0 124.831 PRESSURE: 925700 -11240.7 -104.521 550.869 -104.521 -11668.2 152.349 553.568 141.513 -13222.8 GPRESSURE: 925700 837.702 25.9755 542.946 -6.80117 769.348 63.3179 464.706 -48.3329 -1130.67 PRESSAVG: 925700 747.774 -44.2642 147.579 -44.2642 669.713 54.8977 151.382 43.5544 -1322.68 GPRESSAVG: 925700 737.475 -34.7722 140.214 -38.6575 662.672 52.7594 148.067 49.8957 -1327.78 ENERGY: 925700 6331.8290 12368.7046 5046.5846 248.5938 -113467.9520 1175.1072 1.5262 0.0000 35151.9406 -53143.6662 307.9794 -88295.6068 -52953.0507 308.9284 -12043.8889 158.7947 455031.1760 31.6025 24.1224 SMD 925800 -15.0492 -9.27202 -3.79404 0 0 -29.8633 PRESSURE: 925800 -11645.9 58.4906 336.624 58.4906 -12138.7 -137.36 338.156 -149.015 -13798.8 GPRESSURE: 925800 681.558 116.468 237.547 -128.61 461.743 -121.685 118.207 -86.3729 -1593.35 PRESSAVG: 925800 708.983 -72.2342 152.392 -72.2342 656.684 91.8086 150.776 79.3239 -1360.78 GPRESSAVG: 925800 713.23 -87.2055 150.933 -68.3383 665.341 94.7112 158.534 80.3208 -1356.45 ENERGY: 925800 6432.2432 12116.4979 5087.5662 257.5335 -113619.2525 1283.0839 0.8663 0.0000 35341.2004 -53100.2611 309.6376 -88441.4615 -52909.7541 308.4258 -12527.8254 -150.0155 455366.0539 1.6298 7.3748 SMD 925900 -15.1006 -9.39799 -3.42708 0 0 -157.69 PRESSURE: 925900 -10906.8 -235.459 22.9065 -235.459 -10997.4 246.474 27.7424 224.477 -13020.9 GPRESSURE: 925900 1300.31 -61.6773 -183.122 -72.9801 953.745 230.848 -124.517 169.582 -919.805 PRESSAVG: 925900 716.61 -96.395 52.3391 -96.395 651.182 99.4449 57.6036 82.2055 -1404.88 GPRESSAVG: 925900 716.082 -91.4505 51.138 -104.855 647.827 96.7469 61.5165 88.2388 -1407.37 ENERGY: 925900 6459.5669 12241.3861 5110.7634 253.8645 -113453.9571 1236.2814 2.3799 0.0000 35130.8550 -53018.8599 307.7947 -88149.7149 -52834.6728 309.0049 -11641.6975 444.7517 455074.0453 -12.3644 -14.4884 SMD 926000 -15.1717 -9.10939 -3.70318 0 0 -62.1204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 926000 -11233.3 94.7555 -62.6195 94.7555 -11463.7 400.977 -55.7035 386.264 -13402.6 GPRESSURE: 926000 783.808 249.136 -278.987 137.654 444.429 216.538 -227.938 374.578 -1130.55 PRESSAVG: 926000 710.179 -52.0842 68.5372 -52.0842 635.135 43.0765 72.2368 23.5334 -1353.27 GPRESSAVG: 926000 705.215 -55.3056 79.8981 -48.41 627.962 34.3837 60.4723 9.244 -1357.09 TIMING: 926000 CPU: 21131.8, 0.0227809/step Wall: 21131.8, 0.0227809/step, 32.1085 hours remaining, 176.097656 MB of memory 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 6425.6164 12333.4750 4993.3427 247.5486 -113419.7718 1126.0323 2.5008 0.0000 35229.3928 -53061.8632 308.6580 -88291.2560 -52876.2582 308.9298 -12033.1912 32.5613 455020.3052 -2.6505 -7.9700 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 -14.7502 -9.50184 -3.87069 0 0 -4.27661 PRESSURE: 926100 -11826.2 -287.616 -5.92407 -287.616 -11659.1 -0.147176 -0.0702436 -10.9929 -13286.4 GPRESSURE: 926100 298.769 -189.304 -50.5 -181.036 584.053 84.4802 -252.034 88.8339 -1235.04 PRESSAVG: 926100 701.493 -15.3733 10.5865 -15.3733 544.33 148.04 18.7547 139.618 -1407.85 GPRESSAVG: 926100 710.334 -15.8529 5.67006 -12.9497 556.753 142.35 29.233 146.795 -1402.94 ENERGY: 926100 6428.7516 12257.1758 5041.3297 250.3954 -113511.3147 1211.9806 2.0309 0.0000 35270.3896 -53049.2612 309.0172 -88319.6508 -52853.1140 308.8440 -12257.2285 -117.4050 455144.0634 -54.0076 -45.2834 SMD 926200 -14.7531 -9.43153 -3.95523 0 -0 24.7452 PRESSURE: 926200 -11055.3 -145.3 223.817 -145.3 -11543.4 -210.54 224.495 -230.891 -13811.7 GPRESSURE: 926200 698.917 -207.798 243.249 -205.179 494.965 5.6097 6.19619 3.03877 -1288.21 PRESSAVG: 926200 846.143 -153.527 29.0813 -153.527 662.001 -38.7125 28.971 -54.5506 -1410.75 GPRESSAVG: 926200 836.971 -151.716 18.4463 -149.46 660.878 -26.5507 25.4113 -49.971 -1402.54 ENERGY: 926200 6444.7955 12301.6953 5001.6485 252.4181 -113662.0331 1268.5238 2.6911 0.0000 35393.0062 -52997.2546 310.0915 -88390.2609 -52803.3327 309.7676 -12136.7864 -31.4431 455262.0403 32.4631 31.7699 SMD 926300 -15.2364 -9.49564 -3.66732 0 0 -75.6195 PRESSURE: 926300 -11953.8 -238.501 195.859 -238.501 -11540.8 154.952 203.669 143.56 -13849.6 GPRESSURE: 926300 659.501 -65.9565 89.3686 -449.214 687.836 108.457 143.452 174.46 -1268.84 PRESSAVG: 926300 665.641 -92.6067 -72.7003 -92.6067 615.567 27.3882 -66.2351 12.0645 -1344.97 GPRESSAVG: 926300 670.87 -92.3558 -62.6308 -95.8969 611.594 32.457 -74.0966 -0.125815 -1349.88 ENERGY: 926300 6494.7337 12234.2888 4983.8319 258.8865 -113599.7135 1338.7895 1.6705 0.0000 35167.4387 -53120.0739 308.1152 -88287.5126 -52937.3863 309.3654 -12448.0663 26.1650 455254.8657 -21.2556 -22.4729 SMD 926400 -15.5692 -9.42866 -3.41702 0 0 -162.921 PRESSURE: 926400 -11223.3 -326.253 221.567 -326.253 -11967.5 160.853 232.128 147.505 -13309.9 GPRESSURE: 926400 907.027 -245.128 254.812 -360.913 487.52 229.697 -59.2471 53.7384 -1188.57 PRESSAVG: 926400 725.867 -100.587 -0.712043 -100.587 634.648 42.0974 8.69753 28.6689 -1221.19 GPRESSAVG: 926400 725.648 -110.236 -5.54413 -95.3985 643.558 31.502 23.5019 36.4481 -1228.79 ENERGY: 926400 6501.2947 12199.4854 5018.0784 266.9984 -113474.4538 1290.7935 2.6557 0.0000 35090.7358 -53104.4119 307.4432 -88195.1476 -52920.2232 309.3208 -12166.8850 68.6575 455402.2614 46.4424 46.8038 SMD 926500 -15.3371 -9.3716 -3.50036 0 0 -134.316 PRESSURE: 926500 -11480.9 -73.1497 252.672 -73.1497 -11465.7 16.2823 265.723 10.3912 -12811.4 GPRESSURE: 926500 776.501 -101.5 98.0049 65.9851 832.394 -138.147 192.372 81.3371 -1059.26 PRESSAVG: 926500 615.267 -122.489 40.2133 -122.489 537.558 -33.7999 51.0256 -40.5767 -1292.55 GPRESSAVG: 926500 611.042 -99.1942 50.4385 -130.581 524.671 -40.3019 36.8823 -26.3767 -1298.82 ENERGY: 926500 6357.7470 12269.2019 4995.1011 239.1874 -113561.6838 1226.5138 3.8093 0.0000 35405.0722 -53065.0511 310.1972 -88470.1233 -52875.7475 309.4982 -11919.3177 183.2101 456335.4877 -46.5754 -54.3679 SMD 926600 -14.3835 -9.39538 -3.54638 0 0 -118.675 PRESSURE: 926600 -12170 133.694 -14.8977 133.694 -12122.2 155.879 0.897115 162.921 -13489.7 GPRESSURE: 926600 217.733 28.8417 105.811 79.9089 344.555 195.481 169.103 123.602 -1312.96 PRESSAVG: 926600 587.444 -162.935 146.088 -162.935 640.066 -133.997 160.256 -133.356 -1254.75 GPRESSAVG: 926600 587.258 -169.993 136.053 -168.999 648.433 -122.647 173.403 -145.137 -1246.79 ENERGY: 926600 6488.7546 12118.1118 5009.3704 241.6616 -113523.4930 1269.9322 4.4663 0.0000 35330.9550 -53060.2409 309.5479 -88391.1959 -52876.8264 309.5352 -12593.9698 -250.2246 455613.4842 -9.0788 -3.7008 SMD 926700 -13.8327 -9.34788 -3.93978 0 -0 17.6405 PRESSURE: 926700 -11690.3 -29.8478 -154.751 -29.8478 -11648.2 -220.861 -142.097 -202.593 -13748.8 GPRESSURE: 926700 587.752 -149.381 -135.21 -263.648 388.929 -101.664 -70.2176 -77.7264 -1642.89 PRESSAVG: 926700 697.205 -112.609 50.6457 -112.609 584.411 -47.1822 64.7631 -36.5451 -1193.43 GPRESSAVG: 926700 700.343 -111.495 62.5964 -104.257 586.512 -48.671 53.6384 -39.217 -1196.94 ENERGY: 926700 6443.1614 12254.9891 5012.1038 256.5954 -113428.8648 1057.2085 2.5732 0.0000 35419.8499 -52982.3834 310.3267 -88402.2333 -52789.4799 310.2123 -12362.4431 -222.0710 455825.2677 29.3957 29.9708 SMD 926800 -13.9298 -9.55546 -3.96415 0 -0 25.76 PRESSURE: 926800 -11561.9 63.0062 190.691 63.0062 -11670.7 -147.945 209.463 -141.518 -14098.3 GPRESSURE: 926800 537.636 -223.479 116.53 68.2505 551.856 -42.2092 195.376 75.9443 -1854.88 PRESSAVG: 926800 645.298 -69.0447 -45.8378 -69.0447 779.943 30.379 -30.3376 42.6183 -1367.64 GPRESSAVG: 926800 646.612 -74.7198 -57.849 -63.5045 774.05 25.7254 -29.9477 55.6677 -1364.75 ENERGY: 926800 6479.4491 12253.0217 4915.0857 256.5476 -113581.8735 1285.0067 2.0740 0.0000 35355.9526 -53034.7361 309.7669 -88390.6887 -52843.3985 310.2962 -12443.6216 -255.1291 455493.8303 19.1987 18.6379 SMD 926900 -14.2915 -9.18144 -3.70704 0 0 -63.9055 PRESSURE: 926900 -11698.3 -292.532 -261.156 -292.532 -11486.1 -105.978 -247.187 -112.597 -14023.4 GPRESSURE: 926900 748.808 -334.95 -62.5887 -25.1674 984.645 -18.8324 -38.8173 -311.224 -1814.44 PRESSAVG: 926900 696.514 -0.965677 -33.3024 -0.965677 798.835 -120.92 -17.0219 -117.81 -1476.03 GPRESSAVG: 926900 696.999 4.50642 -30.0083 -6.0435 802.269 -116.648 -9.73442 -119.628 -1466.96 ENERGY: 926900 6436.4459 12193.0726 4988.5315 232.5429 -113447.6703 1173.0795 0.9810 0.0000 35266.4511 -53156.5658 308.9827 -88423.0169 -52970.7785 309.4911 -12402.6039 -26.9954 455510.9239 6.4407 10.7699 SMD 927000 -15.1169 -9.03226 -3.51431 0 0 -131.206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 927000 -11159.1 -355.033 -161.069 -355.033 -12284.4 -176.943 -152.507 -178.645 -13831.2 GPRESSURE: 927000 828.289 -59.3229 8.71589 -251.497 229.504 -219.081 -52.9064 -107.084 -1624.96 PRESSAVG: 927000 775.393 -64.7358 -3.5286 -64.7358 679.156 -162.207 7.31528 -164.998 -1432.66 GPRESSAVG: 927000 767.45 -69.7798 1.11106 -59.8197 680.434 -162.749 7.78223 -179.935 -1430.48 TIMING: 927000 CPU: 21154.7, 0.0229036/step Wall: 21154.7, 0.0229036/step, 32.275 hours remaining, 176.097656 MB of memory 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 6552.7244 12215.7906 4988.1551 254.2675 -113409.4696 1031.5033 0.5745 0.0000 35201.0275 -53165.4268 308.4095 -88366.4543 -52974.0598 309.3192 -12424.8765 -189.0568 455118.0750 7.2962 5.8000 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 -15.3973 -9.80181 -3.34728 0 0 -189.579 PRESSURE: 927100 -11797 -309.197 9.11426 -309.197 -11482 -263.041 17.5703 -268.814 -13602.2 GPRESSURE: 927100 682.91 -339.314 80.5425 -254.095 861.703 -314.542 145.272 -186.781 -1328.07 PRESSAVG: 927100 793.774 -112.509 63.7795 -112.509 517.289 -77.752 72.4281 -80.0619 -1285.38 GPRESSAVG: 927100 796.983 -120.637 61.1163 -117.023 515.181 -80.9284 67.3672 -73.4997 -1291.56 ENERGY: 927100 6471.5222 12242.9530 5027.7834 239.1954 -113477.3514 1242.3341 1.5599 0.0000 35081.0944 -53170.9090 307.3587 -88252.0034 -52985.7838 308.9521 -12293.7465 72.1799 454334.0987 8.5598 6.8696 SMD 927200 -15.2856 -9.47974 -3.78358 0 0 -38.3592 PRESSURE: 927200 -11150.2 -366.481 -385.536 -366.481 -11654 -207.039 -372.598 -214.389 -13809.7 GPRESSURE: 927200 893.342 -204.322 -260.573 -224.705 755.311 -159.273 -102.86 -295.339 -1444.11 PRESSAVG: 927200 679.481 -165.249 62.609 -165.249 577.099 -97.9879 74.329 -103.793 -1267.1 GPRESSAVG: 927200 687.148 -155.765 58.8807 -173.374 572.186 -90.2981 71.9719 -98.2138 -1270.91 ENERGY: 927200 6486.6850 12170.2588 4977.2162 266.6828 -113523.2376 1181.0748 1.8357 0.0000 35417.0846 -53022.3998 310.3025 -88439.4844 -52840.1267 309.3330 -12204.6264 68.1813 455078.3708 -3.5052 -3.8599 SMD 927300 -14.8556 -9.15864 -4.11084 0 -0 74.9811 PRESSURE: 927300 -12108.1 -50.2768 316.892 -50.2768 -11692.1 -223.763 317.84 -233.873 -13142.3 GPRESSURE: 927300 118.875 -155.235 73.019 92.1399 543.769 46.9724 102.902 -137.447 -896.082 PRESSAVG: 927300 568.054 -155.399 14.8157 -155.399 670.866 -144.113 23.5813 -153.275 -1184.45 GPRESSAVG: 927300 562.271 -162.442 13.9129 -136.438 677.396 -144.137 28.9947 -161.591 -1194.15 ENERGY: 927300 6487.0871 12269.1428 5061.6877 238.4396 -113558.5304 1349.3885 2.0209 0.0000 35055.3744 -53095.3894 307.1334 -88150.7638 -52910.0847 309.6515 -12314.1609 -77.8124 455976.3812 18.1585 15.1709 SMD 927400 -15.167 -9.80047 -4.11419 0 -0 75.7968 PRESSURE: 927400 -12114.3 -31.1847 -128.159 -31.1847 -11765.2 -379.166 -120.664 -386.07 -13300.5 GPRESSURE: 927400 306.555 -175.309 -272.548 -235.498 534.735 -361.479 -66.308 -361.558 -1010.11 PRESSAVG: 927400 496.196 -161.908 10.0568 -161.908 659.587 -79.6535 13.9971 -86.2381 -1183.17 GPRESSAVG: 927400 499.018 -153.585 8.3262 -173.935 648.262 -89.653 15.7342 -74.3057 -1170.63 ENERGY: 927400 6377.9553 12109.8104 4946.0726 254.0476 -113356.6796 1110.8947 1.8109 0.0000 35508.5751 -53047.5128 311.1041 -88556.0880 -52852.6502 309.0325 -12393.3295 -56.2717 455784.1420 -9.1278 -7.7839 SMD 927500 -15.3225 -9.40762 -3.75649 0 0 -48.8127 PRESSURE: 927500 -11335.1 -160.938 338.257 -160.938 -11640.6 -323.227 343.565 -329.662 -13071.6 GPRESSURE: 927500 810.798 -340.288 173.154 -305.624 635.328 -31.1248 129.939 -127.188 -1084.49 PRESSAVG: 927500 588.923 -127.103 47.808 -127.103 570.819 -139.033 56.635 -147.389 -1163.78 GPRESSAVG: 927500 592.259 -131.457 42.9655 -123.588 576.356 -135.968 62.9796 -158.242 -1172.83 ENERGY: 927500 6477.4213 12058.7202 4996.1107 269.4637 -113291.1331 1087.1021 0.6997 0.0000 35292.2500 -53109.3654 309.2087 -88401.6154 -52924.6911 309.0043 -12015.7404 120.5468 455154.9019 -1.3450 -1.4043 SMD 927600 -14.9945 -8.94226 -3.22472 0 0 -233.895 PRESSURE: 927600 -11092.6 -48.7064 230.743 -48.7064 -11309.4 -162.377 244.643 -166.819 -13009.7 GPRESSURE: 927600 851.965 180.057 153.903 -44.2866 1094.73 -104.449 265.601 -133.61 -887.58 PRESSAVG: 927600 565.409 -157.016 99.1198 -157.016 589.711 -124.893 107.913 -130.358 -1200.48 GPRESSAVG: 927600 556.629 -162.331 114.665 -158.191 594.365 -125.748 97.8747 -117.285 -1194.95 ENERGY: 927600 6505.6426 12279.7917 5046.1333 247.6589 -113632.5064 1388.4394 0.9775 0.0000 35215.1900 -52948.6730 308.5336 -88163.8630 -52760.6155 309.0143 -11803.9112 353.0399 454339.0620 -15.1190 -14.6504 SMD 927700 -14.708 -9.40851 -3.5586 0 0 -118.252 PRESSURE: 927700 -11867.1 -531.9 520.566 -531.9 -11752.3 103.414 532.556 93.678 -13502.5 GPRESSURE: 927700 301.337 -360.144 465.989 -234.13 394.991 -3.11804 515.019 89.16 -1556.56 PRESSAVG: 927700 576.41 -117.545 58.6641 -117.545 501.922 -30.7931 72.194 -38.782 -1095.41 GPRESSAVG: 927700 578.192 -108.194 56.359 -125.069 503.073 -33.7741 69.5665 -51.6138 -1100.03 ENERGY: 927700 6342.2166 12160.7516 5114.2959 243.3421 -112974.7093 970.6294 1.9011 0.0000 35149.1154 -52992.4572 307.9547 -88141.5726 -52800.6855 309.5416 -12373.9765 -286.7439 455713.4942 -5.6928 -6.2538 SMD 927800 -14.9541 -9.62526 -4.36985 0 -0 163.224 PRESSURE: 927800 -11231.3 -5.01878 178.219 -5.01878 -11691 -319.812 186.003 -324.992 -12927 GPRESSURE: 927800 450.017 19.9716 117.943 -33.7576 471.16 -292.622 144.242 -307.143 -1197.65 PRESSAVG: 927800 469.358 -189.592 60.6064 -189.592 683.611 -132.179 70.2747 -140.507 -1177.76 GPRESSAVG: 927800 475.383 -186.455 65.3165 -178.334 670.903 -118.147 77.5037 -146.83 -1182.34 ENERGY: 927800 6468.2596 12288.0218 4986.7889 255.8301 -113403.1157 1106.5250 1.0605 0.0000 35391.5438 -52905.0857 310.0787 -88296.6296 -52718.1861 309.0754 -11949.7459 -92.1574 455559.1409 -8.2642 -12.0176 SMD 927900 -14.7229 -9.49361 -4.58685 0 -0 238.26 PRESSURE: 927900 -11714 132.989 -76.479 132.989 -11732.7 -258.629 -75.222 -252.142 -13230.8 GPRESSURE: 927900 415.683 17.6715 -44.3734 73.3484 273.31 -104.482 26.4055 -302.214 -1127.16 PRESSAVG: 927900 608.155 -141.745 31.8014 -141.745 594.73 -80.6685 36.0093 -80.7725 -1190.85 GPRESSAVG: 927900 607.911 -156.531 31.9576 -145.643 607.57 -86.8028 37.0744 -73.9849 -1185.04 ENERGY: 927900 6434.6853 12196.0101 5011.8552 275.2112 -113316.0458 1083.2984 0.6581 0.0000 35393.1155 -52921.2121 310.0925 -88314.3276 -52726.9784 310.5505 -12225.8413 -146.0547 456012.2651 4.0128 10.1455 SMD 928000 -14.7597 -9.40472 -4.18846 0 -0 99.5162 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 928000 WRITING COORDINATES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART COORDINATES PRESSURE: 928000 -12000.5 150.638 22.9464 150.638 -11326.5 -206.951 28.091 -204.704 -13686.6 GPRESSURE: 928000 202.565 55.581 31.8491 -17.9338 722.229 -252.022 145.958 -78.4617 -1524.86 PRESSAVG: 928000 511.474 -50.266 -3.84104 -50.266 635.318 -116.976 -3.43587 -110.632 -1206.45 GPRESSAVG: 928000 512.715 -36.2285 -9.64796 -59.578 633.06 -119.161 -2.75908 -110.69 -1198.49 TIMING: 928000 CPU: 21177.6, 0.0229101/step Wall: 21177.6, 0.0229101/step, 32.2778 hours remaining, 176.097656 MB of memory 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 6484.1917 12391.4115 5042.3529 250.4988 -113111.9354 1036.8242 1.3474 0.0000 35044.9599 -52860.3489 307.0421 -87905.3088 -52678.0022 309.7210 -12337.8730 -200.0237 456339.7308 -19.8850 -17.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 928000 WRITING VELOCITIES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART VELOCITIES SMD 928100 -14.9511 -9.70733 -3.36544 0 0 -186.746 PRESSURE: 928100 -11474.2 -243.46 3.26208 -243.46 -11619 -199.479 11.5044 -195.644 -13511.6 GPRESSURE: 928100 661.443 -95.4204 -68.3447 -168.502 859.93 -286.541 -42.7783 22.9002 -1012.92 PRESSAVG: 928100 578.254 -52.7118 -13.2597 -52.7118 704.287 -6.07732 -8.27509 -0.957017 -1242.9 GPRESSAVG: 928100 577.368 -49.2709 -14.0108 -43.5377 702.971 -6.81735 -13.1117 0.498832 -1244.13 ENERGY: 928100 6497.3599 12244.8440 4978.7214 255.3970 -113491.8122 1421.1124 2.1865 0.0000 35221.8424 -52870.3486 308.5919 -88092.1910 -52693.9021 310.0375 -12201.5870 169.4840 456343.9389 13.2146 12.0683 SMD 928200 -14.8858 -9.30496 -3.17726 0 0 -252.466 PRESSURE: 928200 -11402.3 267.22 -74.9661 267.22 -12025.3 -107.126 -67.6125 -98.2715 -13797.5 GPRESSURE: 928200 636.72 123.945 -29.3479 137.526 348.667 -97.4547 97.2952 -141.716 -1285.47 PRESSAVG: 928200 593.015 -80.4724 27.8381 -80.4724 582.919 -76.1747 33.8528 -71.2458 -1172.97 GPRESSAVG: 928200 589.622 -86.3021 27.5584 -88.4412 580.747 -73.2669 34.1871 -69.6598 -1174.38 ENERGY: 928200 6415.6413 12292.8704 4977.4251 235.4956 -113410.2166 1327.3389 2.8648 0.0000 35188.5693 -52970.0111 308.3004 -88158.5804 -52782.5010 309.3535 -12408.3860 -100.0290 457124.1281 0.9867 -1.3386 LDB: ============= START OF LOAD BALANCING ============== 21190.8 LDB: ============== END OF LOAD BALANCING =============== 21190.8 SMD 928300 -14.8869 -9.15788 -3.3718 0 0 -185.23 PRESSURE: 928300 -11536.5 27.1706 268.117 27.1706 -11242.3 33.6111 276.789 42.2381 -13624.4 GPRESSURE: 928300 511.42 96.6682 181.727 168.129 861.52 106.88 204.769 59.2 -1240.26 PRESSAVG: 928300 599.701 93.093 30.7845 93.093 724.168 35.411 38.648 47.1266 -1292.55 GPRESSAVG: 928300 597.44 92.2058 28.9887 102.243 718.366 32.4173 35.9318 43.225 -1288.76 ENERGY: 928300 6426.4221 12135.5060 5029.8445 253.7651 -113270.4668 1139.6138 2.6230 0.0000 35331.6632 -52951.0292 309.5541 -88282.6924 -52762.2641 309.6590 -12134.3798 44.2274 457415.8045 10.4394 9.0152 LDB: ============= START OF LOAD BALANCING ============== 21193.1 LDB: TIME 21193.1 LOAD: AVG 1.5646 MAX 1.61818 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28588 LDB: TIME 21193.1 LOAD: AVG 1.5646 MAX 1.61818 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28588 LDB: ============== END OF LOAD BALANCING =============== 21193.1 SMD 928400 -15.0715 -9.57767 -3.79359 0 0 -39.0495 PRESSURE: 928400 -11520.9 -273.899 100.507 -273.899 -10843.4 -424.183 115.669 -414.725 -12862.4 GPRESSURE: 928400 574.633 -78.9576 60.5252 -58.795 1144.43 -171.5 156.251 -243.604 -943.663 PRESSAVG: 928400 449.417 -24.8926 99.6711 -24.8926 739.706 14.1323 113.168 22.3969 -1214.86 GPRESSAVG: 928400 459.121 -21.1759 103.79 -29.6318 736.702 9.00429 113.317 24.3436 -1228.54 ENERGY: 928400 6354.7436 12237.5212 5011.9804 246.7946 -113308.6496 1238.7128 2.2968 0.0000 35328.9878 -52887.6124 309.5306 -88216.6002 -52701.4279 309.5282 -11742.2228 258.4684 456046.6549 -8.5804 -10.9064 SMD 928500 -15.5991 -9.97082 -4.02597 0 -0 41.329 PRESSURE: 928500 -11797.6 8.90439 11.3441 8.90439 -11080.4 -272.912 23.0558 -271.543 -13610.2 GPRESSURE: 928500 355.988 3.2918 -42.8088 -53.0282 896.255 36.8072 56.2708 28.8118 -1525.83 PRESSAVG: 928500 630.741 -23.015 37.8796 -23.015 657.648 1.29761 51.2359 8.27193 -1360.97 GPRESSAVG: 928500 622.65 -37.2329 37.2235 -16.9153 668.018 13.8105 57.6331 5.02131 -1354.55 ENERGY: 928500 6437.9327 12210.7009 4980.8543 230.4348 -113341.5375 1129.9679 1.5855 0.0000 35367.0073 -52983.0540 309.8637 -88350.0614 -52792.8682 310.2316 -12162.7427 -91.1947 455678.7733 -24.1920 -21.2929 SMD 928600 -15.0329 -9.5975 -3.757 0 0 -52.4572 PRESSURE: 928600 -11136.1 221.731 -92.3539 221.731 -11000.6 0.952949 -73.0825 3.47553 -12720.4 GPRESSURE: 928600 1003.22 70.1963 96.7056 101.833 1027.91 44.601 63.6476 10.3225 -681.682 PRESSAVG: 928600 521.361 49.7427 8.5298 49.7427 619.244 -156.165 22.7567 -154.329 -1226.4 GPRESSAVG: 928600 534.382 48.23 7.32783 45.4096 622.552 -164.924 18.3341 -144.474 -1229.67 ENERGY: 928600 6382.4206 12151.5765 4994.2701 251.4600 -113514.1871 1361.7489 2.5552 0.0000 35380.9153 -52989.2404 309.9856 -88370.1558 -52806.3187 309.8476 -11619.0250 449.8162 455560.8505 -28.5998 -24.2445 SMD 928700 -14.8916 -9.47468 -3.82518 0 0 -29.1198 PRESSURE: 928700 -12157.6 20.4442 50.9009 20.4442 -11544.9 -433.224 65.1238 -428.212 -13721.5 GPRESSURE: 928700 225.347 -116.467 151.535 -102.481 414.365 -215.451 88.3595 -154.803 -1509.73 PRESSAVG: 928700 647.968 -44.7317 -21.8102 -44.7317 579.628 -102.707 -3.99436 -101.425 -1206.68 GPRESSAVG: 928700 644.659 -35.6542 -21.564 -51.9501 573.426 -100.713 -1.7725 -105.631 -1211.39 ENERGY: 928700 6431.8857 12240.1328 4988.8942 256.2958 -113008.9463 997.3783 1.5477 0.0000 35038.2734 -53054.5384 306.9836 -88092.8117 -52871.8377 309.2459 -12474.6827 -290.0046 456409.4974 6.9725 2.2312 SMD 928800 -15.2953 -9.47258 -3.74712 0 0 -56.5846 PRESSURE: 928800 -11873.9 -26.2684 -5.38579 -26.2684 -11792.2 90.4295 9.57247 95.4914 -13900.7 GPRESSURE: 928800 651.35 -231.164 -60.1391 -245.849 621.788 69.6593 -109.724 25.8095 -1611.95 PRESSAVG: 928800 606.358 -43.3657 39.6166 -43.3657 729.126 -93.8494 55.0507 -88.9705 -1301.56 GPRESSAVG: 928800 603.249 -44.7173 40.593 -41.1149 731.637 -96.5057 59.1759 -89.936 -1299.41 ENERGY: 928800 6439.1255 12226.3701 4944.6984 219.6395 -113312.8212 1101.2003 1.7409 0.0000 35291.7038 -53088.3427 309.2040 -88380.0465 -52910.5789 308.2228 -12522.2959 -112.9379 455313.9176 11.3076 11.8236 SMD 928900 -15.1268 -9.39517 -3.44273 0 0 -162.675 PRESSURE: 928900 -11976.4 34.2316 -282.019 34.2316 -11192.7 245.075 -264.649 257.944 -12976.6 GPRESSURE: 928900 484.857 -15.9095 -396.356 -178.368 910.712 -41.984 -203.442 -89.8318 -1048.69 PRESSAVG: 928900 697.282 -56.0615 42.2707 -56.0615 716.435 -17.4987 57.3616 -8.40206 -1360.87 GPRESSAVG: 928900 684.229 -53.7932 31.206 -55.8916 719.972 -14.1524 47.7714 -13.1687 -1357.92 ENERGY: 928900 6482.8791 12310.0188 4992.3879 248.7798 -113312.6206 1040.5178 2.3195 0.0000 35231.3897 -53004.3280 308.6755 -88235.7177 -52821.0649 309.1910 -12048.5546 115.6250 455724.9130 17.6142 15.4257 SMD 929000 -14.6234 -9.46082 -3.33506 0 0 -200.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 929000 -11454.9 -243.692 -193.193 -243.692 -11642.5 242.497 -183.906 261.525 -13558.2 GPRESSURE: 929000 737.107 -92.0672 -136.129 -267.243 348.126 -126.379 -161.042 -48.6018 -1454.16 PRESSAVG: 929000 542.493 -144.283 45.4347 -144.283 724.49 -15.299 58.0784 -0.201177 -1277.67 GPRESSAVG: 929000 546.487 -144.364 57.3912 -140.358 719.371 -17.1572 65.8762 3.74162 -1279.6 TIMING: 929000 CPU: 21200.5, 0.0228638/step Wall: 21200.5, 0.0228638/step, 32.2062 hours remaining, 176.097656 MB of memory 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 6320.2879 12288.1716 5017.7259 260.8533 -113138.2372 925.5234 1.6943 0.0000 35264.8023 -53059.1787 308.9683 -88323.9810 -52867.5134 309.4396 -12218.5450 -122.9751 455319.5557 -3.5618 -4.5817 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 -15.0311 -9.5537 -3.9576 0 -0 15.4924 PRESSURE: 929100 -11492.1 34.9601 -189.21 34.9601 -11018.2 307.328 -176.095 327.444 -12898.5 GPRESSURE: 929100 710.581 -52.71 -53.6683 -47.6332 919.512 172.375 -74.4917 128.056 -811.033 PRESSAVG: 929100 555.674 -159.511 31.1666 -159.511 732.667 -6.67484 42.1268 9.83474 -1262.65 GPRESSAVG: 929100 565.432 -163.112 24.5099 -163.727 735.561 -11.7654 41.3846 15.7138 -1261.86 ENERGY: 929100 6337.1001 12234.4897 5018.1348 240.5871 -113270.1136 1174.9400 2.2936 0.0000 35223.0900 -53039.4784 308.6028 -88262.5684 -52844.6255 308.3964 -11802.9300 273.0200 454547.7426 8.5641 13.0454 SMD 929200 -15.3189 -9.48534 -4.18647 0 -0 94.6545 PRESSURE: 929200 -12029.7 -466.813 11.9257 -466.813 -11791.7 208.204 20.8115 223.415 -13387.6 GPRESSURE: 929200 166.561 -233.251 11.0624 -452.636 390.37 273.007 -47.5109 231.18 -1406.4 PRESSAVG: 929200 573.094 -176.055 86.7824 -176.055 627.341 -27.8726 98.5617 -11.0908 -1201.71 GPRESSAVG: 929200 565.403 -169.205 91.4844 -177.302 626.185 -19.4574 91.1534 -9.93433 -1200.47 ENERGY: 929200 6426.7750 12104.0489 4983.6723 238.1234 -113044.9981 1074.4730 1.4374 0.0000 35208.3362 -53008.1318 308.4735 -88216.4681 -52825.6414 309.1956 -12402.9928 -283.1559 456682.2136 -0.4244 -2.9621 SMD 929300 -15.2067 -9.61724 -3.79318 0 0 -42.3213 PRESSURE: 929300 -11590.3 -390.642 65.8449 -390.642 -11333.4 169.276 69.7333 182.841 -13525.5 GPRESSURE: 929300 600.028 -186.819 -108.024 -45.235 587.658 184.469 58.1558 -18.3735 -1329.39 PRESSAVG: 929300 680.173 -117.079 -55.8495 -117.079 544.18 46.8407 -49.8379 58.9997 -1320.48 GPRESSAVG: 929300 681.158 -114.928 -50.5595 -116.368 547.746 50.113 -43.6798 50.03 -1323.09 ENERGY: 929300 6414.8368 12203.8662 5009.7156 242.5254 -113245.1708 1024.3271 1.9769 0.0000 35319.5787 -53028.3441 309.4482 -88347.9228 -52848.5645 309.4128 -12149.7189 -47.2341 455800.6622 -32.0407 -31.3948 SMD 929400 -15.171 -9.61003 -3.33507 0 0 -201.811 PRESSURE: 929400 -11349.1 53.2452 -11.8588 53.2452 -11603.5 43.2041 5.94909 51.285 -13398.6 GPRESSURE: 929400 854.65 -53.0676 -23.3437 131.324 803.71 -8.06211 118.883 -100.476 -1213.26 PRESSAVG: 929400 685.561 -151.869 -6.73521 -151.869 551.086 6.29678 3.83515 16.5718 -1312.57 GPRESSAVG: 929400 693.256 -155.894 -0.812015 -142.121 556.784 3.67467 13.0693 18.1542 -1306.64 ENERGY: 929400 6358.0812 12385.3751 4971.3469 258.5955 -113267.7466 1139.8105 3.7005 0.0000 35149.9322 -53000.9047 307.9618 -88150.8369 -52814.5651 308.9095 -12117.0659 148.3660 454614.1852 -25.3090 -18.8672 SMD 929500 -15.1045 -9.38114 -3.6134 0 0 -105.468 PRESSURE: 929500 -11300.8 -136.013 -12.8003 -136.013 -12029.5 71.3756 6.41092 83.5605 -13503.4 GPRESSURE: 929500 487.975 -67.607 113.219 126.502 436.85 -45.8844 -22.847 35.5433 -1358.83 PRESSAVG: 929500 693.047 -61.2405 109.589 -61.2405 568.483 -126.618 128.129 -115.205 -1275.18 GPRESSAVG: 929500 695.661 -70.3537 97.3782 -63.9473 567.106 -144.612 113.559 -117.892 -1279.25 ENERGY: 929500 6372.5727 12304.2846 5047.2901 255.7400 -113108.8887 1024.7397 4.2202 0.0000 35152.2363 -52947.8050 307.9820 -88100.0414 -52766.0402 309.3351 -12277.9128 -144.6669 455439.5959 -4.5502 -5.4941 SMD 929600 -15.0971 -9.7062 -3.75316 0 0 -57.2646 PRESSURE: 929600 -11261.1 -69.8654 -64.2908 -69.8654 -11602.6 126.161 -50.1448 128.873 -13992.8 GPRESSURE: 929600 893.429 -50.7026 25.4047 -127.876 967.958 35.8437 41.0574 103.967 -1717.07 PRESSAVG: 929600 681.132 -104.077 61.0153 -104.077 679.809 -113.79 76.2445 -103.846 -1269.85 GPRESSAVG: 929600 670.332 -100.179 62.8413 -108.052 679.121 -95.7464 77.4391 -103.091 -1268.17 ENERGY: 929600 6209.5989 12311.7323 5021.9835 234.8926 -113347.2846 1187.9291 2.9035 0.0000 35362.8120 -53015.4327 309.8270 -88378.2447 -52820.7894 308.9217 -12285.4938 48.1060 454753.6402 30.3638 27.0951 SMD 929700 -15.0069 -9.61457 -3.68123 0 0 -82.6012 PRESSURE: 929700 -11929 367.963 -53.7718 367.963 -11386.6 -91.4277 -36.5636 -71.9084 -13651 GPRESSURE: 929700 712.445 235.735 69.8877 158.447 889.175 63.7601 59.4784 -141.915 -1444.24 PRESSAVG: 929700 622.062 -12.1934 25.5574 -12.1934 702.251 -113.951 41.6893 -103.406 -1355.54 GPRESSAVG: 929700 626.614 -13.503 21.8928 -11.504 698.331 -110.501 52.677 -98.6747 -1355.54 ENERGY: 929700 6380.2749 12184.4791 5033.8234 244.5381 -113425.5227 1166.4453 3.9855 0.0000 35366.5125 -53045.4639 309.8594 -88411.9764 -52858.5728 309.2623 -12322.1939 52.4604 454733.4583 -10.4099 -10.1991 SMD 929800 -14.9571 -9.54057 -3.62067 0 0 -103.985 PRESSURE: 929800 -12079 302.519 11.8954 302.519 -11443.4 -1.66027 28.4309 17.5672 -13206.6 GPRESSURE: 929800 543.303 43.567 -21.7934 157.394 669.392 -149.54 3.57375 85.7178 -1268 PRESSAVG: 929800 566.666 -79.0984 -10.2896 -79.0984 674.972 -144.126 6.64569 -122.361 -1315.24 GPRESSAVG: 929800 568.173 -68.1475 -9.31688 -80.7087 663.758 -142.086 0.292486 -135.878 -1311.85 ENERGY: 929800 6348.5849 12188.2730 5018.2256 265.7354 -113105.9871 1060.1737 3.4822 0.0000 35233.6086 -52987.9036 308.6950 -88221.5123 -52798.5651 309.1927 -12242.9811 -18.4365 455069.9105 -24.5331 -26.6387 SMD 929900 -15.1478 -9.71274 -3.66895 0 0 -87.5625 PRESSURE: 929900 -11939.7 432.292 71.8717 432.292 -12006.9 -26.9137 96.9651 -12.2298 -13848.7 GPRESSURE: 929900 131.667 119.397 159.475 225.729 225.667 -178.354 76.6409 30.3948 -1722.68 PRESSAVG: 929900 714.393 54.3028 47.2776 54.3028 650.168 -103.855 66.8052 -85.1181 -1345.1 GPRESSAVG: 929900 709.044 48.8881 44.4096 52.1376 659.985 -103.215 69.8424 -78.279 -1355.63 ENERGY: 929900 6409.1835 12260.4614 5030.7192 255.8231 -113295.3819 1015.8776 4.2396 0.0000 35334.3956 -52984.6819 309.5780 -88319.0775 -52800.4656 309.3442 -12598.4088 -455.1140 454929.9591 6.4881 4.4655 SMDTITLE: TS CURRENT_POSITION FORCE SMD 930000 -14.8768 -9.33142 -3.62689 0 0 -102.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 930000 -11312.1 113.793 -158.448 113.793 -11309 -87.2403 -122.928 -79.0017 -13439.3 GPRESSURE: 930000 598.682 -49.8581 -128.872 -9.99535 778.149 25.0987 93.0279 -50.2367 -1278.04 PRESSAVG: 930000 743.298 -35.0519 67.778 -35.0519 545.095 14.6582 98.627 24.4707 -1258.13 GPRESSAVG: 930000 747.638 -34.4009 78.8402 -34.1047 543.009 12.5335 96.6776 21.4604 -1251.62 TIMING: 930000 CPU: 21223.4, 0.0229029/step Wall: 21223.4, 0.0229029/step, 32.255 hours remaining, 176.097656 MB of memory 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 6332.8855 12335.9299 5072.8796 254.0748 -113206.4807 1146.4234 6.2585 0.0000 35108.5091 -52949.5198 307.5989 -88058.0289 -52769.2419 309.1510 -12020.1309 32.9312 455222.7810 10.0860 13.0091 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 -15.1497 -9.65105 -3.96763 0 -0 15.5051 PRESSURE: 930100 -11687.3 56.9725 10.0027 56.9725 -11622.1 -101.244 35.6051 -99.7016 -13862.5 GPRESSURE: 930100 394.817 16.4605 -59.5277 -34.5366 461.632 -124.354 -145.282 -46.6441 -1681.69 PRESSAVG: 930100 755.778 127.61 -31.8462 127.61 593.77 61.598 -2.36052 64.9061 -1353.83 GPRESSAVG: 930100 754.663 120.601 -37.0463 123.099 598.316 64.6192 1.66413 65.0179 -1351.5 ENERGY: 930100 6458.3717 12221.9206 5071.7316 256.1452 -113177.3108 985.0663 4.2531 0.0000 35234.2171 -52945.6050 308.7003 -88179.8222 -52762.5021 309.5298 -12390.6330 -275.0795 455178.6826 -1.4272 0.4926 SMD 930200 -15.4238 -9.56005 -4.1181 0 -0 67.4281 PRESSURE: 930200 -11089.4 158.873 -6.27082 158.873 -11629.2 221.68 13.808 225.726 -13058.6 GPRESSURE: 930200 1224.95 139.775 180.177 154.039 988.865 217.606 105.433 166.668 -641.73 PRESSAVG: 930200 741.23 -67.543 -39.3155 -67.543 557.21 22.4777 -16.7994 26.21 -1316.03 GPRESSAVG: 930200 742.964 -61.7928 -44.3428 -56.3119 562.617 15.4206 -13.0166 28.8767 -1319.81 ENERGY: 930200 6363.4854 12268.2334 5029.8438 268.5937 -113495.4069 1382.7957 2.4316 0.0000 35088.7865 -53091.2367 307.4261 -88180.0232 -52908.3801 309.8778 -11925.7492 524.0270 453515.9656 -5.8631 -4.7435 SMD 930300 -15.2156 -9.57035 -3.94008 0 -0 5.23986 PRESSURE: 930300 -11181.4 196.306 -193.527 196.306 -12141.6 -348.583 -170.441 -348.954 -13347.2 GPRESSURE: 930300 1005.02 129.426 -201.973 85.1318 559.95 -168.081 -255.113 -198.141 -1143.27 PRESSAVG: 930300 809.135 -9.47543 -27.7589 -9.47543 523.77 -53.3211 -7.23423 -50.953 -1311.99 GPRESSAVG: 930300 802.781 -6.05777 -8.20193 -17.6302 519.161 -42.4667 -21.0073 -61.5437 -1307.04 ENERGY: 930300 6412.8512 12176.8760 5069.0626 274.0350 -113564.9170 1287.7656 3.4993 0.0000 35283.2836 -53057.5438 309.1302 -88340.8274 -52874.3336 309.8915 -12223.3865 140.5663 454141.6159 6.9709 4.9667 SMD 930400 -14.9314 -9.92719 -3.3801 0 0 -189.642 PRESSURE: 930400 -11308.3 193.799 385.004 193.799 -11932.2 -128.947 408.557 -128.725 -13040.9 GPRESSURE: 930400 697.772 149.646 433.822 153.752 521.218 11.513 158.304 -77.312 -1091.93 PRESSAVG: 930400 690.348 105.785 90.5058 105.785 599.415 -33.2475 115.848 -31.5591 -1301.73 GPRESSAVG: 930400 691.679 96.5013 79.3086 114.75 599.134 -51.6353 125.401 -13.4975 -1306.91 ENERGY: 930400 6376.5987 12193.4272 5048.3431 237.2545 -113330.8953 1029.1135 2.5336 0.0000 35271.8074 -53171.8175 309.0296 -88443.6248 -52992.6109 309.1705 -12093.8355 42.3521 454423.3733 -3.9901 -5.3666 SMD 930500 -15.0184 -9.90889 -3.24016 0 0 -238.605 PRESSURE: 930500 -11592.4 -64.5979 -85.7271 -64.5979 -11620.5 -317.089 -66.6837 -312.633 -13354.1 GPRESSURE: 930500 727.684 -85.2054 -78.4279 -187.544 555.493 -115.932 44.6542 -190.094 -1158.58 PRESSAVG: 930500 640.142 22.6408 150.933 22.6408 670.024 -32.9276 169.821 -29.4859 -1287.09 GPRESSAVG: 930500 633.599 33.1047 147.562 20.545 668.34 -25.9243 162.035 -33.9916 -1284.91 ENERGY: 930500 6435.0092 12217.0239 5029.2857 252.3795 -113282.7632 1082.1030 2.0216 0.0000 35082.8785 -53182.0618 307.3744 -88264.9403 -52996.1119 308.7720 -12189.0092 41.5337 453773.7682 7.6910 5.6780 SMD 930600 -14.8186 -9.35307 -3.79942 0 0 -44.6696 PRESSURE: 930600 -11677.9 -280.4 106.19 -280.4 -11233.3 -142.452 121.903 -136.289 -12861.6 GPRESSURE: 930600 602.338 -10.9806 266.574 -1.14333 942.88 -40.8999 55.8442 -104.404 -969.601 PRESSAVG: 930600 616.158 -4.71165 134.071 -4.71165 675.168 -87.8546 152.708 -80.9641 -1341.98 GPRESSAVG: 930600 627.384 -15.6263 132.904 -6.04521 681.458 -84.375 155.903 -80.7599 -1344.6 ENERGY: 930600 6390.4278 12020.5770 5020.9680 249.9845 -113356.7005 1226.4129 2.6805 0.0000 35350.6085 -53095.0413 309.7200 -88445.6498 -52913.3948 308.8220 -11924.2578 191.8721 453694.0992 -16.8861 -11.9209 SMD 930700 -14.6007 -10.0564 -3.96817 0 -0 13.6086 PRESSURE: 930700 -11197.2 -357.455 90.8976 -357.455 -11034.1 120.388 109.475 127.433 -13457.1 GPRESSURE: 930700 924.291 -153.774 -128.282 -322.405 899.526 121.648 -85.263 206.327 -1227.15 PRESSAVG: 930700 641.356 -33.777 24.7576 -33.777 734.702 -70.9349 42.0091 -64.9514 -1358.65 GPRESSAVG: 930700 634.191 -30.5569 21.1917 -40.1215 729.188 -69.1151 45.6926 -71.7721 -1353.64 ENERGY: 930700 6435.0000 12202.3690 5020.6905 236.3903 -113410.5313 1321.7849 3.1097 0.0000 35181.0442 -53010.1427 308.2344 -88191.1869 -52830.1808 309.5491 -11896.1078 198.8891 453871.7080 5.8020 3.2462 SMD 930800 -14.3521 -9.65142 -4.05067 0 -0 41.9202 PRESSURE: 930800 -12283.3 -546.713 45.9622 -546.713 -11857.6 -111.654 67.546 -115.155 -13704.3 GPRESSURE: 930800 439.412 -387.705 -30.2206 -380.727 491.298 -202.786 -34.4395 -92.4573 -1450.98 PRESSAVG: 930800 527.393 -31.5776 27.5971 -31.5776 700.761 -21.6894 48.6704 -20.2214 -1236.6 GPRESSAVG: 930800 537.868 -26.4521 44.6097 -29.3093 700.528 -26.7192 38.6253 -22.6848 -1236.08 ENERGY: 930800 6411.0852 12153.8878 5000.1630 233.9836 -113070.1036 938.5724 3.5623 0.0000 35284.7205 -53044.1287 309.1428 -88328.8493 -52851.1831 309.0975 -12615.0558 -173.4240 454797.9329 -2.8169 0.7706 SMD 930900 -14.5621 -9.97739 -3.8729 0 0 -20.1843 PRESSURE: 930900 -11241.9 -45.2176 -167.077 -45.2176 -11198.5 108.771 -150.729 107.943 -13272.6 GPRESSURE: 930900 1073.69 11.6571 -216.638 98.7471 935.904 112.782 -207.017 -1.68408 -1164.25 PRESSAVG: 930900 491.659 -69.6935 65.5125 -69.6935 787.346 11.4875 85.2691 10.6498 -1289.4 GPRESSAVG: 930900 495.335 -80.6278 57.1641 -70.4787 790.602 17.7291 80.8772 18.758 -1295.73 ENERGY: 930900 6463.4299 12258.7179 4992.6920 246.0370 -113401.3355 1118.7929 1.5718 0.0000 35178.3318 -53141.7623 308.2107 -88320.0940 -52957.8973 308.3795 -11904.3285 281.7816 453766.2153 -3.4645 -3.2642 SMD 931000 -14.711 -9.43312 -3.8883 0 0 -15.181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 931000 -11610 91.2736 88.3502 91.2736 -11278.8 89.376 106.961 95.5746 -12836.8 GPRESSURE: 931000 792.433 177.702 -29.5155 -68.2118 907.735 171.2 -36.4189 101.767 -769.924 PRESSAVG: 931000 622.231 -3.60756 83.9806 -3.60756 718.707 63.328 101.889 64.8 -1425.58 GPRESSAVG: 931000 609.781 2.52701 76.1967 -6.88537 721.501 70.6173 109.505 69.3572 -1415.7 TIMING: 931000 CPU: 21246.4, 0.0230143/step Wall: 21246.4, 0.0230143/step, 32.4054 hours remaining, 176.097656 MB of memory 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 6380.5290 12178.3754 5009.6501 255.7558 -113352.2409 1100.8303 2.7972 0.0000 35251.2914 -53173.0117 308.8499 -88424.3032 -52994.4609 308.8799 -11908.5632 310.0814 453986.5879 -28.2129 -28.1403 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 -14.7439 -10.0974 -3.76793 0 0 -57.3446 PRESSURE: 931100 -11683.2 -223.269 192.745 -223.269 -11833.2 -104.302 206.23 -98.6749 -13626.5 GPRESSURE: 931100 591.975 -271.386 155.322 -133.273 237.404 114.332 230.003 148.952 -1542.69 PRESSAVG: 931100 592.65 -65.7963 -5.32413 -65.7963 640.862 76.883 11.1729 83.4645 -1203.04 GPRESSAVG: 931100 589.98 -53.6922 3.19921 -61.343 637.084 67.9498 6.07441 84.2578 -1205.68 ENERGY: 931100 6474.8745 12102.6353 5020.6714 268.1910 -113517.0594 1277.3982 1.8392 0.0000 35227.1427 -53144.3071 308.6383 -88371.4498 -52957.3655 308.6987 -12380.9651 -237.7714 454957.6159 10.1585 7.1294 SMD 931200 -14.458 -10.0195 -3.55864 0 0 -130.399 PRESSURE: 931200 -11305.8 23.8852 88.6811 23.8852 -11433.7 -31.158 98.3252 -24.1396 -13456.8 GPRESSURE: 931200 576.152 -35.5691 177 -50.161 548.136 -22.4449 196.614 167.346 -1476.88 PRESSAVG: 931200 715.434 -71.6262 54.4449 -71.6262 634.448 -81.0469 63.9188 -72.2774 -1277 GPRESSAVG: 931200 718.835 -83.74 54.2907 -66.3548 634.322 -84.9526 75.3634 -62.3982 -1285.35 ENERGY: 931200 6375.9066 12271.3096 5049.5558 262.4337 -113266.3424 971.3589 1.1639 0.0000 35235.1809 -53099.4330 308.7087 -88334.6139 -52905.4990 308.6607 -12065.4547 -117.5317 455227.5315 24.2936 22.6026 SMD 931300 -14.7376 -9.54363 -3.98138 0 -0 16.1116 PRESSURE: 931300 -11422.7 16.7767 266.638 16.7767 -11835.2 223.245 276.1 231.022 -13242 GPRESSURE: 931300 812.208 46.4622 184.453 -9.53528 736.823 61.6064 35.6159 183.642 -1166.28 PRESSAVG: 931300 583.018 -73.9591 88.9288 -73.9591 559.764 78.7185 96.2629 85.5582 -1180.75 GPRESSAVG: 931300 591.733 -66.351 81.7805 -85.0829 556.397 72.471 89.2623 74.8771 -1182.02 ENERGY: 931300 6331.7951 12199.1747 4985.3187 252.2002 -113364.5945 1119.0136 1.6547 0.0000 35323.3480 -53152.0895 309.4812 -88475.4375 -52956.3843 309.0316 -12166.6372 127.5843 453656.1212 -12.6570 -11.2978 SMD 931400 -14.4593 -9.70087 -4.09363 0 -0 54.76 PRESSURE: 931400 -11374.3 -240.937 -329.734 -240.937 -11540.7 -34.2233 -324.605 -31.8841 -13307.9 GPRESSURE: 931400 880.205 -120.728 -130.189 -214.521 991.781 -81.9139 -86.6494 -101.416 -1029.07 PRESSAVG: 931400 715.254 -51.6748 124.976 -51.6748 542.559 34.8197 133.715 40.9403 -1308.62 GPRESSAVG: 931400 710.885 -57.4397 134.655 -57.3125 539.923 47.2556 128.214 40.0557 -1297.96 ENERGY: 931400 6401.5542 12222.0631 5013.4494 258.6829 -113257.7412 1085.0829 1.0989 0.0000 35125.3312 -53150.4785 307.7463 -88275.8097 -52963.0628 308.4711 -12074.3159 280.9735 454423.6398 -16.9356 -15.7164 SMD 931500 -13.8735 -9.64582 -3.65542 0 0 -97.8203 PRESSURE: 931500 -11186.4 22.8445 125.958 22.8444 -12019.5 -213.114 138.998 -213.243 -13346.4 GPRESSURE: 931500 783.29 105.265 206.149 -41.0513 258.937 -162.485 228.775 -104.416 -1116.71 PRESSAVG: 931500 719.007 -89.8589 97.2504 -89.8589 585.582 50.1478 106.085 47.2113 -1316.42 GPRESSAVG: 931500 714.753 -80.0024 92.4439 -65.8561 589.176 58.8872 114.975 42.1649 -1320.9 ENERGY: 931500 6291.1303 12197.2699 5027.7525 260.7103 -113481.1519 1165.5911 1.5238 0.0000 35367.5183 -53169.6555 309.8682 -88537.1738 -52978.2486 308.8782 -12184.1139 -24.8272 455092.9583 -3.9442 -5.6577 SMD 931600 -13.8565 -9.51316 -3.38379 0 0 -192.528 PRESSURE: 931600 -11621.8 -89.386 317.644 -89.386 -11907.3 193.626 328.345 214.389 -13198.4 GPRESSURE: 931600 370.66 -264.62 294.863 -237.458 221.972 343.439 320.294 159.48 -1264.56 PRESSAVG: 931600 707.967 -36.4743 76.9842 -36.4743 555.107 28.2678 86.5869 39.0873 -1178.5 GPRESSAVG: 931600 718.861 -40.8306 68.4369 -48.3645 558.597 24.6459 85.5478 41.9725 -1179.58 ENERGY: 931600 6424.6909 12199.6151 5075.1638 249.1004 -113124.7360 865.3991 2.9024 0.0000 35165.9458 -53141.9185 308.1021 -88307.8643 -52961.8926 308.5644 -12242.5024 -223.9750 455069.5606 28.1920 32.6260 SMD 931700 -14.3697 -9.58334 -3.53191 0 0 -141.421 PRESSURE: 931700 -11896.9 7.83807 268.602 7.83807 -12518.8 174.266 287.153 186.136 -13285.2 GPRESSURE: 931700 284.599 -72.1519 279.83 24.4965 -19.6563 250.815 250.381 205.748 -1239.72 PRESSAVG: 931700 621.908 -34.9607 205.547 -34.9607 509.265 93.1715 221.609 109.71 -1155.17 GPRESSAVG: 931700 619.388 -34.8832 214.869 -33.0611 514.054 89.249 222.049 105.653 -1151.84 ENERGY: 931700 6513.8740 12093.7775 5052.0954 241.1375 -113172.2518 1069.4407 2.0808 0.0000 35225.7509 -52974.0950 308.6261 -88199.8459 -52794.0425 309.6609 -12566.9641 -324.9270 455215.0381 -7.9978 -6.1325 SMD 931800 -14.6804 -9.33744 -3.45791 0 0 -167.476 PRESSURE: 931800 -12052.1 -396.864 21.7637 -396.864 -11166.7 61.7851 32.759 64.6783 -12651 GPRESSURE: 931800 504.747 -208.187 -125.054 -237.784 1302.38 28.4517 158.846 110.535 -624.65 PRESSAVG: 931800 522.546 6.05028 90.7176 6.05028 577.647 40.8231 103.595 48.2722 -1115.29 GPRESSAVG: 931800 525.556 5.53032 82.2479 6.29566 574.517 41.8806 102.919 48.2388 -1117.99 ENERGY: 931800 6421.5373 12306.9640 4982.6973 253.7613 -113603.6128 1334.5643 0.8516 0.0000 35329.8902 -52973.3469 309.5385 -88303.2371 -52788.9971 310.3919 -11956.5718 394.1589 455061.9453 -5.0334 -5.9728 SMD 931900 -14.8988 -9.92051 -3.37846 0 0 -195.424 PRESSURE: 931900 -12347.9 -262.358 471.032 -262.358 -12509.2 39.9731 489.347 34.8345 -13228.6 GPRESSURE: 931900 391.829 -1.51876 254.482 8.88238 -77.7869 -16.3285 447.963 -63.75 -1174.47 PRESSAVG: 931900 426.197 -22.1704 109.938 -22.1704 632.931 -31.93 127.715 -32.8928 -1061.73 GPRESSAVG: 931900 424.669 -20.712 109.567 -26.8976 630.684 -41.8637 129.533 -30.07 -1068.22 ENERGY: 931900 6488.9658 12282.2225 5031.8505 263.1925 -113423.4116 1058.3576 2.3184 0.0000 35229.9854 -53066.5190 308.6632 -88296.5044 -52887.7687 310.2218 -12695.2273 -286.8097 455649.1011 -0.8667 -4.2883 SMD 932000 -15.243 -9.75259 -3.94721 0 -0 1.80993 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 932000 -12107.2 -381.975 18.0033 -381.975 -11899 66.0765 34.9934 57.6105 -13058.5 GPRESSURE: 932000 692.262 -168.29 -35.1368 -69.343 392.338 -19.737 -10.8881 -45.1976 -972.116 PRESSAVG: 932000 535.049 -32.391 107.44 -32.391 537.152 -1.1619 123.868 -8.6621 -1098.89 GPRESSAVG: 932000 528.42 -44.1333 107.866 -31.7371 535.008 3.66556 115.156 -16.2321 -1098.5 TIMING: 932000 CPU: 21269.4, 0.0229793/step Wall: 21269.4, 0.0229793/step, 32.3498 hours remaining, 176.097656 MB of memory 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 6338.5290 12160.6601 5052.8641 255.3631 -113396.8424 1250.4013 3.0280 0.0000 35117.2828 -53218.7141 307.6758 -88335.9969 -53029.6453 308.7447 -12354.9168 37.4945 455555.5733 -8.8947 -11.6923 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 -15.0039 -9.35641 -4.07698 0 -0 46.5426 PRESSURE: 932100 -12240.5 -303.018 183.179 -303.018 -12022.6 43.621 199.679 36.8753 -12973.1 GPRESSURE: 932100 588.268 -73.1365 -77.9461 -350.289 389.676 -83.1264 15.074 2.76482 -872.037 PRESSAVG: 932100 522.395 -70.7126 -54.0969 -70.7126 657.037 -77.5335 -39.2828 -85.7642 -1146 GPRESSAVG: 932100 519.546 -67.6432 -51.5393 -65.5496 658.347 -73.3817 -24.2033 -74.4994 -1151.15 ENERGY: 932100 6358.1053 12159.4235 5008.9489 250.2075 -113436.7029 1227.7518 1.8229 0.0000 35170.8216 -53259.6214 308.1449 -88430.4430 -53070.0291 308.9870 -12412.0392 35.3025 455153.9099 11.1437 8.9124 SMD 932200 -14.6155 -9.32417 -3.52373 0 0 -146 PRESSURE: 932200 -12375.9 -216.568 169.536 -216.568 -12203.4 -298.004 184.907 -304.203 -13216.8 GPRESSURE: 932200 -5.47395 -120.837 -8.1978 -101.384 14.8472 -101.448 52.9724 -32.7361 -1417.44 PRESSAVG: 932200 507.803 -83.4418 -33.9769 -83.4418 597.53 17.0778 -18.7937 11.6792 -1116.05 GPRESSAVG: 932200 506.953 -85.6839 -32.2467 -87.2849 606.313 14.1869 -21.6626 15.8909 -1117.81 ENERGY: 932200 6448.7486 12215.3198 4995.2013 256.3489 -113009.3964 838.3474 1.3474 0.0000 35119.3383 -53134.7447 307.6938 -88254.0831 -52954.4534 309.0910 -12598.6970 -469.3544 455338.7133 -3.5725 -1.5141 LDB: ============= START OF LOAD BALANCING ============== 21282.6 LDB: ============== END OF LOAD BALANCING =============== 21282.6 SMD 932300 -14.6123 -9.45289 -3.38232 0 0 -195.473 PRESSURE: 932300 -11774.9 -26.4853 -13.2912 -26.4853 -12025.4 -239.102 -2.83287 -242.665 -12162.4 GPRESSURE: 932300 543.976 -164.695 -124.924 92.759 320.512 -56.6472 -69.9183 -43.4307 -564.063 PRESSAVG: 932300 448.347 -172.341 -12.0839 -172.341 446.454 -30.6927 1.83202 -32.9693 -906.631 GPRESSAVG: 932300 452.737 -164.279 -4.01097 -170.389 437.041 -31.5798 11.0299 -31.4898 -905.029 ENERGY: 932300 6408.6369 12292.4175 5062.5531 260.2085 -113352.8829 989.7145 1.4116 0.0000 35121.8555 -53216.0853 307.7159 -88337.9408 -53029.5344 308.1926 -11987.5446 100.1419 454309.2526 -3.9434 -5.0834 LDB: ============= START OF LOAD BALANCING ============== 21285 LDB: TIME 21285 LOAD: AVG 1.5629 MAX 1.60831 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28137 LDB: TIME 21285 LOAD: AVG 1.5629 MAX 1.60831 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28137 LDB: ============== END OF LOAD BALANCING =============== 21285 SMD 932400 -14.503 -9.61268 -4.0262 0 -0 27.8598 PRESSURE: 932400 -11716.7 -90.0646 375.538 -90.0646 -11745.5 -216.863 380.18 -217.819 -13921.7 GPRESSURE: 932400 441.826 -203.84 258.368 -181.349 402.688 -81.9284 282.456 -16.0875 -1829.13 PRESSAVG: 932400 485.468 -162.442 80.1417 -162.442 610.194 -47.9453 87.4344 -50.4569 -1097.16 GPRESSAVG: 932400 488.876 -174.857 77.5979 -154.871 613.207 -46.2025 70.7339 -61.2986 -1094.1 ENERGY: 932400 6345.7832 12176.4593 4933.5551 244.6812 -113065.0619 832.8602 0.6805 0.0000 35241.7331 -53289.3093 308.7661 -88531.0424 -53103.5995 308.5252 -12461.2983 -328.2041 453369.1034 -0.5008 2.6617 SMD 932500 -14.5488 -9.84058 -4.31419 0 -0 127.558 PRESSURE: 932500 -11456.1 -519.534 -177.925 -519.534 -11814.8 130.723 -165.753 130.827 -13153 GPRESSURE: 932500 733.155 -259.301 43.49 -96.4166 574.298 117.697 29.2806 171.128 -980.401 PRESSAVG: 932500 548.972 -49.6563 85.4678 -49.6563 538.329 -32.8914 93.3865 -32.7916 -1150.62 GPRESSAVG: 932500 557.229 -39.8545 91.7537 -59.1748 534.225 -34.6919 82.2442 -23.5707 -1138.03 ENERGY: 932500 6400.1354 12119.3761 4970.4744 257.6716 -113370.3004 1118.9138 1.4848 0.0000 35208.9093 -53293.3350 308.4786 -88502.2443 -53115.8401 309.1048 -12141.2731 109.0171 453115.9962 -21.1064 -15.5267 SMD 932600 -14.5919 -9.40277 -4.02037 0 -0 25.1394 PRESSURE: 932600 -11479.2 -410.472 -240.977 -410.472 -11541.8 279.243 -234.449 270.055 -13218.3 GPRESSURE: 932600 621.303 -260.561 -39.423 -180.41 661.941 137.219 169.772 223.948 -1174.17 PRESSAVG: 932600 671.181 -134.685 -27.3873 -134.685 682.451 32.0576 -17.9637 26.5524 -1235.99 GPRESSAVG: 932600 660.863 -136.418 -25.0854 -126.172 683.779 24.8475 -3.29107 12.1983 -1234.76 ENERGY: 932600 6476.2564 12122.7015 4990.5359 237.5103 -113215.9366 1050.8629 0.5966 0.0000 35167.3590 -53170.1141 308.1145 -88337.4731 -52984.8755 309.1774 -12079.7934 36.3583 453047.1855 39.2140 36.6260 SMD 932700 -14.6627 -9.13218 -3.25585 0 0 -240.798 PRESSURE: 932700 -11867.6 -103.321 111.927 -103.321 -11654.3 -31.0187 118.902 -45.7308 -13606.5 GPRESSURE: 932700 564.967 -167.226 50.9635 -270.23 482.1 -82.701 133.893 -27.977 -1445.92 PRESSAVG: 932700 610.526 -85.7694 4.538 -85.7694 616.657 35.3193 12.8501 24.3903 -1175.8 GPRESSAVG: 932700 623.742 -81.8502 -7.56176 -102.417 607.563 41.8654 4.59051 32.1367 -1180.61 ENERGY: 932700 6419.8131 12327.7191 5023.7665 235.2112 -113239.8394 952.8338 0.9937 0.0000 35078.5684 -53200.9336 307.3366 -88279.5020 -53014.2292 308.9758 -12376.1362 -132.9501 453527.6495 17.1262 16.8999 SMD 932800 -14.5626 -9.20588 -3.27223 0 0 -235.455 PRESSURE: 932800 -11712.2 84.6531 96.0045 84.6531 -10979.6 57.6785 107.113 37.5318 -13177.4 GPRESSURE: 932800 624.03 -116.603 138.796 -27.5701 1020.76 -8.998 186.134 63.6358 -762.645 PRESSAVG: 932800 573.033 -84.0679 8.75055 -84.0679 641.421 92.0617 18.5589 76.9455 -1181.58 GPRESSAVG: 932800 569.916 -84.1604 11.0798 -79.913 648.694 93.2174 12.8799 85.0069 -1185.85 ENERGY: 932800 6348.9136 12226.9834 5058.0238 252.6001 -113291.4389 1103.1125 1.4654 0.0000 35115.4639 -53184.8763 307.6599 -88300.3402 -52996.2792 308.6798 -11956.4218 294.0467 452745.9584 10.9579 10.9204 SMD 932900 -14.7135 -8.97745 -3.56115 0 0 -135.433 PRESSURE: 932900 -12170.3 168.757 -142.303 168.757 -11418 239.705 -129.778 220.916 -13223.1 GPRESSURE: 932900 236.572 48.1485 143.655 78.2449 536.026 84.5241 182.372 35.472 -1025.39 PRESSAVG: 932900 512.636 -47.5503 58.8744 -47.5503 626.469 72.5092 69.8587 54.5636 -1208.99 GPRESSAVG: 932900 506.721 -47.2392 60.0172 -38.6466 632.311 71.5914 81.4089 52.915 -1209.58 ENERGY: 932900 6185.7352 12281.6975 4997.2140 248.0405 -113317.6017 994.6955 2.0110 0.0000 35406.6224 -53201.5856 310.2108 -88608.2079 -53002.4853 309.3662 -12270.4586 -84.2626 453570.0643 -23.2937 -23.5176 SMD 933000 -15.0879 -9.32727 -3.7591 0 0 -67.0139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 933000 -12216.5 -92.553 121.978 -92.553 -11284.4 29.7574 133.248 20.3725 -13365.7 GPRESSURE: 933000 462.496 -174.083 280.874 -135.844 653.735 70.795 178.205 -30.6517 -960.254 PRESSAVG: 933000 457.648 -52.6086 140.205 -52.6086 726.548 84.6442 152.082 71.2449 -1155.81 GPRESSAVG: 933000 451.762 -47.6024 134.101 -50.8503 730.446 88.7745 149.152 58.346 -1150.55 TIMING: 933000 CPU: 21292.3, 0.0228964/step Wall: 21292.3, 0.0228964/step, 32.2267 hours remaining, 176.097656 MB of memory 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 6353.0118 12077.5755 5029.3812 257.0826 -113056.2471 845.7339 1.1861 0.0000 35321.4007 -53170.8754 309.4641 -88492.2761 -52982.1460 309.4394 -12288.8478 51.9925 454293.2725 9.4631 10.5529 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 -15.0813 -10.0028 -3.65392 0 0 -103.9 PRESSURE: 933100 -12379.9 -305.287 -318.075 -305.287 -12464.7 -123.408 -306.883 -120.779 -13628.8 GPRESSURE: 933100 297.506 -194.604 -172.714 -273.081 107.947 59.4966 -193.47 232.014 -1476.6 PRESSAVG: 933100 543.701 -103.53 35.8874 -103.53 646.615 52.2021 45.629 47.4315 -1118.82 GPRESSAVG: 933100 546.244 -115.154 39.621 -100.596 641.448 60.5984 46.607 55.9719 -1116.96 ENERGY: 933100 6395.4422 12277.7883 4949.2577 246.5350 -113351.3502 1058.8903 1.2319 0.0000 35243.9761 -53178.2287 308.7858 -88422.2048 -52990.9256 309.0172 -12824.4458 -357.0483 453634.3768 23.8305 23.5781 SMD 933200 -14.8593 -9.9141 -3.87218 0 0 -28.425 PRESSURE: 933200 -11710.9 -220.094 636.376 -220.094 -11829.2 -7.2581 648.72 -15.0868 -12929.5 GPRESSURE: 933200 1007.55 -172.562 475.637 -206.073 911.065 122.031 376.391 72.954 -878.301 PRESSAVG: 933200 518.003 -122.649 156.986 -122.649 729.319 61.6012 168.281 61.2318 -1305 GPRESSAVG: 933200 509.51 -117.845 158.897 -130.869 726.78 54.4533 175.993 56.0733 -1312.77 ENERGY: 933200 6454.6098 12283.8039 4980.3624 264.0124 -113381.9432 1195.7491 1.7719 0.0000 35051.1401 -53150.4936 307.0963 -88201.6337 -52971.0442 309.5053 -12156.5187 346.7707 453815.8225 -19.2271 -25.4924 SMD 933300 -14.4171 -9.82823 -3.59453 0 0 -125.227 PRESSURE: 933300 -11651.2 76.5059 466.165 76.5059 -11696.1 372.551 481.52 367.383 -13643 GPRESSURE: 933300 658.776 14.9226 180.956 47.067 694.169 366.046 332.873 177.618 -1318.35 PRESSAVG: 933300 561.847 -84.9247 131.399 -84.9247 690.674 51.1426 147.176 44.2794 -1218.65 GPRESSAVG: 933300 556.837 -94.5437 122.641 -78.5887 687.359 47.6559 143.237 45.6029 -1220.29 ENERGY: 933300 6382.9719 12236.6827 5025.6825 261.4816 -113349.8760 1136.1611 1.3270 0.0000 35092.9349 -53212.6344 307.4625 -88305.5693 -53029.0358 308.7240 -12330.1068 11.5310 453367.9857 11.2890 7.9702 SMD 933400 -13.7671 -10.1488 -3.6644 0 0 -101.302 PRESSURE: 933400 -12017.3 -332.764 111.515 -332.764 -11976.9 -277.125 124.948 -293.554 -13770.5 GPRESSURE: 933400 -202.523 -220.315 225.244 -129.415 94.3966 -299.317 234.71 -219.662 -1646.55 PRESSAVG: 933400 520.521 -182.01 268.113 -182.01 595.163 48.5197 286.147 36.9359 -1146.47 GPRESSAVG: 933400 527.446 -180.234 274.512 -189.33 593.936 48.2208 276.784 36.4433 -1147.28 ENERGY: 933400 6383.7307 12216.0565 5019.4772 271.3339 -113218.3452 963.2489 1.7544 0.0000 35215.3013 -53147.4423 308.5346 -88362.7437 -52965.1677 308.6394 -12588.2280 -584.8921 453641.6343 -10.2618 -8.6334 SMD 933500 -13.9549 -9.99295 -3.92142 0 0 -12.3588 PRESSURE: 933500 -10947.9 -366.463 172.716 -366.463 -11301.3 78.6913 178.245 63.7845 -12564.9 GPRESSURE: 933500 613.967 -148.569 16.7328 -230.54 991.113 216.055 238.313 -18.124 -404.203 PRESSAVG: 933500 587.101 -211.304 169.452 -211.304 623.634 -50.0235 178.808 -65.4479 -1145.91 GPRESSAVG: 933500 588.217 -201.52 179.657 -215.886 627.678 -48.7768 184.838 -65.862 -1142.51 ENERGY: 933500 6214.5000 12231.0775 5015.8524 244.9536 -113699.4191 1341.9564 0.6931 0.0000 35434.0973 -53216.2887 310.4515 -88650.3860 -53031.3859 309.4337 -11604.7213 400.2922 452288.0858 21.6084 24.4628 SMD 933600 -14.7955 -9.6222 -3.76988 0 0 -65.3519 PRESSURE: 933600 -11694.8 -69.8307 400.737 -69.8307 -11690 238.725 402.924 232.177 -13603.8 GPRESSURE: 933600 313.814 -99.1742 252.673 -35.467 530.241 213.484 226.351 291.433 -1350.17 PRESSAVG: 933600 573.088 -131.071 201.457 -131.071 594.886 34.3638 205.712 24.3354 -1063.22 GPRESSAVG: 933600 587.546 -134.936 193.649 -120.171 600.474 45.7402 203.253 24.0679 -1059.33 ENERGY: 933600 6304.2849 12098.3593 4998.2815 257.0784 -113057.0393 960.8311 0.8412 0.0000 35276.8987 -53160.4642 309.0742 -88437.3629 -52976.2646 308.9572 -12329.5235 -168.7049 454542.3662 34.9165 42.8951 SMD 933700 -15.2161 -9.37067 -3.74055 0 0 -75.8888 PRESSURE: 933700 -11178 10.2799 236.988 10.2799 -11470.2 -96.7496 238.024 -100.997 -12823.7 GPRESSURE: 933700 861.13 142.107 84.9108 127.601 885.418 38.1134 187.733 -52.1434 -786.08 PRESSAVG: 933700 565.424 -239.615 208.376 -239.615 539.988 -14.539 209.016 -20.4015 -1180.52 GPRESSAVG: 933700 564.61 -241.718 212.979 -241.443 546.24 -31.2921 210.516 -5.58033 -1185.59 ENERGY: 933700 6371.8702 12336.9386 4941.9030 253.7172 -113414.7528 1288.9425 0.5287 0.0000 35074.3073 -53146.5453 307.2993 -88220.8526 -52968.0227 308.9350 -11823.9481 320.1561 454087.9797 -25.0347 -24.9129 SMD 933800 -15.177 -9.48177 -3.60144 0 0 -124.563 PRESSURE: 933800 -12172.4 -405.565 361.714 -405.565 -12009.9 187.881 369.459 184.364 -13417.6 GPRESSURE: 933800 298.609 -181.29 324.743 -282.31 446.11 232.806 219.289 112.659 -1260.47 PRESSAVG: 933800 542.809 -116.642 230.192 -116.642 586.664 -63.6262 233.238 -66.1359 -1136.24 GPRESSAVG: 933800 545.299 -118.51 223.072 -124.982 580.569 -59.8476 233.391 -81.6196 -1132.73 ENERGY: 933800 6287.5359 12283.2234 4980.0658 263.2996 -113200.6726 997.2355 0.8333 0.0000 35196.3132 -53192.1660 308.3682 -88388.4791 -53004.1627 308.8878 -12533.3001 -171.9157 455129.5849 -2.2557 -2.2884 SMD 933900 -14.9502 -9.24288 -3.50562 0 0 -158.196 PRESSURE: 933900 -11734 -228.026 237.603 -228.026 -11666.5 145.698 239.812 143.917 -13556.4 GPRESSURE: 933900 752.384 -133.083 72.7479 -265.408 870.32 27.6436 60.9598 -17.7509 -1429.52 PRESSAVG: 933900 657.088 -108.731 269.515 -108.731 665.477 30.0121 273.571 24.569 -1244.5 GPRESSAVG: 933900 663.469 -107.354 267.065 -96.6567 659.957 32.789 274.348 29.4 -1246.45 ENERGY: 933900 6401.2444 12352.5980 5011.1142 249.5815 -113383.1877 1190.1762 1.0931 0.0000 34979.2461 -53198.1342 306.4664 -88177.3803 -53020.1123 308.2165 -12318.9689 64.3953 455398.6207 26.0214 25.6573 SMD 934000 -14.9781 -9.54074 -3.73951 0 0 -77.2913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 934000 -11823.9 -229.229 313.067 -229.229 -11562.6 499.643 309.136 500.448 -13214.2 GPRESSURE: 934000 528.62 -262.183 275.311 -294.423 903.588 185.245 287.538 134.59 -1053.32 PRESSAVG: 934000 527.676 -138.977 277.31 -138.977 728.233 30.035 276.631 29.7522 -1250.32 GPRESSAVG: 934000 516.704 -129.652 273.039 -155.194 724.896 43.266 286.625 27.5325 -1245.51 TIMING: 934000 CPU: 21315.1, 0.0228435/step Wall: 21315.1, 0.0228435/step, 32.1459 hours remaining, 176.097656 MB of memory 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 6458.8789 12161.6648 4971.5915 264.3746 -113354.5294 1078.7406 0.2314 0.0000 35311.4106 -53107.6371 309.3766 -88419.0477 -52928.4122 309.0085 -12200.2229 126.2974 455174.6032 1.8623 -1.3019 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 -14.9409 -9.38043 -4.02223 0 -0 20.5766 PRESSURE: 934100 -12358.8 -74.0197 600.621 -74.0197 -11495.8 277.826 594.545 264.84 -13407.6 GPRESSURE: 934100 349.714 -256.175 423.434 -395.114 764.263 74.5864 478.762 196.577 -1150.62 PRESSAVG: 934100 376.586 -172.538 298.4 -172.538 700.224 127.581 294.621 123.119 -1096.6 GPRESSAVG: 934100 369.978 -182.113 313.669 -164.108 705.961 114.63 291.435 120.825 -1105.2 ENERGY: 934100 6541.9235 12328.3422 4969.5197 253.7988 -113266.6462 1042.5770 0.6782 0.0000 35041.9166 -53087.8902 307.0155 -88129.8069 -52907.4647 309.5667 -12420.7257 -12.2131 455714.5692 -6.5970 -9.7536 SMD 934200 -14.342 -9.90403 -4.07295 0 -0 37.847 PRESSURE: 934200 -11792.2 181.529 372.692 181.529 -10891.2 -165.641 377.487 -176.27 -13393.1 GPRESSURE: 934200 697.291 126.764 384.663 -115.722 987.724 -155.874 378.352 -8.08265 -1132.93 PRESSAVG: 934200 510.964 -60.5304 266.634 -60.5304 672.297 -15.77 267.211 -29.7369 -1173.85 GPRESSAVG: 934200 504.118 -64.2452 262.22 -54.5817 672.256 -20.8802 263.166 -19.9863 -1172.85 ENERGY: 934200 6303.6489 12255.9923 5015.0221 256.2254 -113089.0621 1100.0223 1.1417 0.0000 35090.9006 -53066.1088 307.4446 -88157.0094 -52879.1907 309.2157 -12025.4986 184.0293 455910.8348 3.1367 1.1730 SMD 934300 -14.2383 -9.77567 -3.91265 0 0 -18.1864 PRESSURE: 934300 -12145.2 -168.476 348.092 -168.476 -11175.2 -35.6404 364.161 -43.5028 -13938.1 GPRESSURE: 934300 319.379 -253.629 412.51 -223.2 591.385 -167.123 319.489 84.5329 -1706.03 PRESSAVG: 934300 486.446 -133.256 267.645 -133.256 722.732 63.0968 277.798 56.254 -1271.68 GPRESSAVG: 934300 494.351 -125.29 257.369 -130.929 719.643 66.0139 269.729 53.9182 -1267.51 ENERGY: 934300 6396.7960 12233.5190 5016.0994 246.2031 -113340.2687 1137.4716 2.4275 0.0000 35195.0155 -53112.7366 308.3568 -88307.7522 -52932.1446 308.7883 -12419.4920 -265.0880 455082.0544 -20.8326 -17.8401 SMD 934400 -14.6357 -10.1252 -3.807 0 0 -55.2351 PRESSURE: 934400 -11621.1 -479.497 -43.6954 -479.497 -11425.6 304.715 -39.0929 302.809 -13353.6 GPRESSURE: 934400 791.937 -245.202 201.258 -191.879 822.36 -30.1916 -47.0844 160.692 -1065.95 PRESSAVG: 934400 549.836 -159.625 133.647 -159.625 689.079 72.1614 144.362 67.8465 -1253.46 GPRESSAVG: 934400 553.203 -155.168 143.253 -154.812 691.758 67.1512 144.149 54.0172 -1247.47 ENERGY: 934400 6438.3545 12228.9557 5026.5906 249.5398 -113499.4096 1218.4990 1.4154 0.0000 35113.1480 -53222.9067 307.6396 -88336.0547 -53037.9138 309.6189 -12133.4501 182.7809 454833.5743 -4.8492 -0.8371 SMD 934500 -14.7396 -9.5537 -3.79903 0 0 -58.3519 PRESSURE: 934500 -12350.3 -646.463 262.755 -646.463 -11447.4 -195.642 272.618 -207.931 -13558.9 GPRESSURE: 934500 329.912 -459.924 282.476 -473.576 660.486 -111.561 304.599 -193.216 -1425.57 PRESSAVG: 934500 570.04 -159.001 86.4185 -159.001 688.011 -3.90884 94.3342 -8.64806 -1113.13 GPRESSAVG: 934500 568.474 -153.999 91.9527 -160.034 690.928 14.3888 96.6919 1.97704 -1114.89 ENERGY: 934500 6308.1939 12310.4839 4927.8393 244.0332 -113253.3708 1050.1430 3.0817 0.0000 35160.5641 -53249.0317 308.0550 -88409.5958 -53061.8050 309.3176 -12452.2197 -145.0562 456364.9228 48.3067 48.1694 SMD 934600 -14.9167 -9.8101 -3.6601 0 0 -106.964 PRESSURE: 934600 -11641.2 -505.472 -249.803 -505.472 -11302.9 -216.095 -245.703 -235.954 -14104.1 GPRESSURE: 934600 712.944 -405.65 -14.7672 -323.009 721.67 -63.9469 -199.361 -117.816 -1683.94 PRESSAVG: 934600 591.935 -115.325 65.7351 -115.325 678.04 -68.0557 72.9992 -84.1163 -1278.57 GPRESSAVG: 934600 589.426 -129.986 64.2017 -127.54 671.466 -74.6404 80.8281 -68.0416 -1282.57 ENERGY: 934600 6402.1679 12205.8363 5023.4740 248.6811 -113598.5445 1314.3216 4.3425 0.0000 35159.2313 -53240.4897 308.0433 -88399.7211 -53060.0972 308.6197 -12349.4049 -83.1098 455424.4680 -2.8639 -7.2247 SMD 934700 -14.9537 -9.46918 -3.95692 0 0 -4.1963 PRESSURE: 934700 -11438.1 -402.716 13.8093 -402.716 -11403.3 22.8436 19.209 16.5286 -12849.7 GPRESSURE: 934700 886.755 -93.7719 229.294 -168.233 920.95 97.1988 -66.2144 222.987 -674.261 PRESSAVG: 934700 621.213 -44.8921 101.34 -44.8921 645.515 -1.27967 104.708 -15.0038 -1344.6 GPRESSAVG: 934700 610.013 -40.3269 105.821 -36.2823 646.115 -5.86619 97.0206 -30.0978 -1341.68 ENERGY: 934700 6300.6974 12292.9172 5019.8137 245.2746 -113528.1004 1319.1118 2.7915 0.0000 35193.9167 -53153.5774 308.3472 -88347.4942 -52968.3986 308.4574 -11897.0628 377.8145 454580.7148 -25.9578 -28.5161 SMD 934800 -14.8019 -9.56367 -4.45184 0 -0 167.387 PRESSURE: 934800 -11528.4 -368.422 390.252 -368.422 -11702.6 -241.039 399.847 -235.557 -13969.8 GPRESSURE: 934800 456.615 -163.968 185.325 -186.925 413.129 -218.464 387.52 -170.94 -1894.8 PRESSAVG: 934800 609.583 -134.9 139.613 -134.9 674.054 6.36223 147.326 8.29331 -1242.92 GPRESSAVG: 934800 612.806 -131.54 129.389 -136.507 670.271 7.03438 154.507 9.24945 -1247.93 ENERGY: 934800 6373.2493 12340.6097 5022.8000 242.8959 -113336.4658 1133.1674 3.0836 0.0000 35103.0669 -53117.5929 307.5512 -88220.6598 -52931.9896 309.7368 -12400.2337 -341.6857 454530.6987 13.5713 11.7167 SMD 934900 -14.8804 -9.62095 -4.60511 0 -0 220.287 PRESSURE: 934900 -11098.5 -292.117 275.099 -292.117 -11558 226.801 278.223 221.151 -13272.4 GPRESSURE: 934900 1117.12 -3.67038 305.213 -260.604 768.691 64.711 182.114 -29.1972 -1147.78 PRESSAVG: 934900 656.322 -62.6999 195.293 -62.6999 750.839 -1.95672 203.346 -3.97403 -1459.59 GPRESSAVG: 934900 663.751 -64.7838 198.472 -62.2696 758.192 -6.48546 199.485 -0.305453 -1452.47 ENERGY: 934900 6402.0920 12378.5313 4991.4662 246.6564 -113587.6391 1294.5473 1.9891 0.0000 35160.6399 -53111.7169 308.0557 -88272.3568 -52928.5256 309.6968 -11976.2935 246.0127 453942.9311 -17.4770 -10.1770 SMD 935000 -14.5554 -10.0436 -3.9893 0 -0 6.00959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 935000 -11373.3 158.076 156.388 158.076 -11663 261.103 169.032 250.985 -13811.5 GPRESSURE: 935000 1097.01 58.6908 248.821 13.19 664.313 86.1069 96.1797 288.271 -1458.23 PRESSAVG: 935000 705.847 -33.9022 143.482 -33.9022 658.094 -7.23379 152.068 -14.4476 -1334.78 GPRESSAVG: 935000 708.92 -42.6531 150.144 -37.8245 656.644 -11.0755 149.57 -12.5831 -1336.12 TIMING: 935000 CPU: 21337.9, 0.0228093/step Wall: 21337.9, 0.0228093/step, 32.0914 hours remaining, 176.097656 MB of memory 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 6402.0200 12127.4645 5036.1152 266.6242 -113773.4784 1431.2523 1.8823 0.0000 35400.0560 -53108.0639 310.1533 -88508.1199 -52919.1098 310.1001 -12282.6106 101.0314 454695.8291 9.7210 9.8158 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 -14.1581 -9.76212 -3.52929 0 0 -154.142 PRESSURE: 935100 -11348.8 315.658 304.42 315.658 -11893.2 17.4336 315.593 15.2158 -13231.5 GPRESSURE: 935100 841.548 102.204 370.249 194.32 300.134 -50.4012 220.43 13.1064 -1264.09 PRESSAVG: 935100 806.809 9.75831 127.84 9.75831 705.333 -64.4564 140.02 -70.2608 -1433.9 GPRESSAVG: 935100 799.186 11.6484 117.601 2.88827 701.873 -51.5986 146.837 -76.376 -1433.63 ENERGY: 935100 6418.6425 12218.5943 5011.3398 248.5473 -113436.3812 1190.0971 1.1757 0.0000 35240.7481 -53107.2364 308.7575 -88347.9846 -52924.5054 308.9291 -12157.8420 -40.8022 456127.1210 26.0811 22.4766 SMD 935200 -14.5727 -10.473 -3.29489 0 0 -235.919 PRESSURE: 935200 -11482.9 82.9788 466.073 82.9788 -11397.6 -138.289 474.913 -132.837 -12913.5 GPRESSURE: 935200 837.424 46.8874 277.643 -56.9681 1194.27 -103.692 231.751 -302.499 -1021.29 PRESSAVG: 935200 632.148 38.2142 242.072 38.2142 727.318 -40.5569 251.345 -37.6423 -1439.38 GPRESSAVG: 935200 636.471 43.6933 247.899 43.8231 727.29 -45.9504 233.019 -34.6053 -1435.04 ENERGY: 935200 6355.9952 12211.2263 5073.4015 260.0663 -113788.2953 1493.7750 1.5157 0.0000 35268.8826 -53123.4327 309.0040 -88392.3154 -52940.0173 308.3884 -11931.3439 336.8035 454098.9293 -26.6375 -23.7583 SMD 935300 -14.4513 -9.56019 -4.20604 0 -0 80.2615 PRESSURE: 935300 -11668.7 369.564 113.135 369.564 -11730.4 131.719 117.431 141.968 -13275.3 GPRESSURE: 935300 474.407 66.0781 33.9319 252.271 507.56 85.0828 243.004 163.376 -1443.55 PRESSAVG: 935300 753.526 43.7748 104.445 43.7748 761.388 -83.2433 108.941 -73.5799 -1358.26 GPRESSAVG: 935300 752.644 40.2515 109.693 46.7731 761.579 -76.1177 119.117 -83.4574 -1360.81 ENERGY: 935300 6378.9298 12164.7430 5049.0322 266.5595 -113328.5062 1196.1135 2.5848 0.0000 35102.4254 -53168.1180 307.5456 -88270.5434 -52970.2958 309.0864 -12224.8351 -153.8625 455215.1523 52.2186 51.1382 SMD 935400 -14.7203 -9.49557 -4.6293 0 -0 226.954 PRESSURE: 935400 -11744.6 85.4148 -170.893 85.4148 -10954.2 -78.8376 -171.569 -77.3284 -13442.3 GPRESSURE: 935400 372.325 98.5777 -37.9902 -56.2014 1092.17 -192.512 -132.604 50.1834 -1258.98 PRESSAVG: 935400 631.974 53.1915 74.4245 53.1915 766.01 -65.8217 76.9956 -59.7752 -1409.56 GPRESSAVG: 935400 627.511 60.0499 66.1846 52.0384 752.451 -58.1617 85.9654 -57.3466 -1404.77 ENERGY: 935400 6433.9153 12147.4798 5033.1950 224.9606 -113447.2519 1327.2782 1.7946 0.0000 35093.7232 -53184.9053 307.4694 -88278.6285 -53005.0320 308.2741 -12047.0413 68.5069 455701.1326 -3.8571 -8.2683 SMD 935500 -14.6259 -9.85097 -4.04692 0 -0 24.291 PRESSURE: 935500 -10896.6 -142.043 -286.691 -142.043 -11177.5 -106.447 -281.548 -121.662 -13353 GPRESSURE: 935500 1229.49 -50.546 -95.7843 -112.361 1142.73 -78.6126 -130.946 72.7656 -943.963 PRESSAVG: 935500 552.175 5.71059 114.365 5.71059 780.723 -47.3251 120.011 -53.9278 -1327.13 GPRESSAVG: 935500 555.5 -10.3725 118.461 8.62335 796.577 -60.5816 115.499 -47.1006 -1330.25 ENERGY: 935500 6387.9897 12134.5547 5028.1757 258.2019 -113668.6405 1570.9721 1.0940 0.0000 35196.5208 -53091.1317 308.3700 -88287.6525 -52906.2031 308.1467 -11809.0369 476.0846 455685.5078 1.9216 7.2750 SMD 935600 -14.8418 -9.45276 -3.48944 0 0 -169.722 PRESSURE: 935600 -11869.4 -100.461 15.8824 -100.461 -11496.7 245.869 24.4804 228.106 -13609.2 GPRESSURE: 935600 403.065 126.515 329.425 -57.3451 346.963 136.513 349.801 115.196 -1450.01 PRESSAVG: 935600 552.681 -115.592 123.321 -115.592 753.632 24.5675 129.499 4.57182 -1242.64 GPRESSAVG: 935600 548.84 -103.092 117.778 -120.512 756.196 25.5687 137.502 1.78352 -1234.36 ENERGY: 935600 6322.7587 12317.0607 5058.9001 265.0535 -113569.0873 1211.0541 1.1700 0.0000 35315.2137 -53077.8765 309.4099 -88393.0902 -52886.9793 309.7383 -12325.0755 -233.3276 455858.9891 21.2248 23.5588 SMD 935700 -14.825 -9.43006 -3.49418 0 0 -168.426 PRESSURE: 935700 -11708.4 -184.614 -41.8252 -184.614 -11308.3 -41.3436 -30.8681 -57.1251 -13131.4 GPRESSURE: 935700 990.932 -218.068 2.99445 -26.4716 937.57 131.916 88.3231 -6.09956 -667.377 PRESSAVG: 935700 481.81 -121.932 181.839 -121.932 754.365 26.8168 195.047 9.58067 -1305 GPRESSAVG: 935700 494.42 -126.95 183.167 -113.328 743.429 22.0801 190.725 10.2651 -1311.92 ENERGY: 935700 6424.8474 12285.7900 5016.8357 249.3644 -113513.6636 1275.4237 0.9180 0.0000 35132.0890 -53128.3954 307.8055 -88260.4844 -52949.0906 309.3682 -12049.3680 420.3748 454801.8186 -22.9414 -24.6900 SMD 935800 -14.9027 -9.85227 -3.89133 0 0 -30.8032 PRESSURE: 935800 -12124.5 -566.062 31.0189 -566.062 -11847.1 678.959 41.3717 665.338 -13891.2 GPRESSURE: 935800 292.763 -376.271 -43.2185 -290.218 558.438 474.661 182.165 310.543 -1261.12 PRESSAVG: 935800 560.453 -201.011 136.214 -201.011 779.292 93.2288 145.707 81.8536 -1320.7 GPRESSAVG: 935800 557.686 -187.859 133.199 -207.29 786.995 95.435 144.479 82.1247 -1326.28 ENERGY: 935800 6492.3614 12305.9582 5032.9713 236.5114 -113336.9619 1141.8431 1.4497 0.0000 35044.4477 -53081.4191 307.0377 -88125.8668 -52897.8934 309.1146 -12620.8930 -136.6383 454519.1735 6.3475 6.1328 SMD 935900 -14.7343 -9.25321 -4.23472 0 -0 88.1398 PRESSURE: 935900 -11756.4 -305.967 233.275 -305.967 -11497.5 -89.4438 238.562 -110.754 -13511 GPRESSURE: 935900 394.364 -176.812 151.9 -178.951 802.032 -102.237 392.137 -94.2238 -1326.45 PRESSAVG: 935900 572.026 -69.0842 206.371 -69.0842 733.265 56.2341 215.656 41.659 -1401.22 GPRESSAVG: 935900 565.526 -81.5788 208.664 -67.8632 726.655 55.815 209.546 45.8474 -1395.23 ENERGY: 935900 6287.3987 12456.4090 5029.7918 266.8623 -113206.7273 1121.9947 2.2395 0.0000 35042.3560 -52999.6753 307.0193 -88042.0313 -52812.7207 308.8851 -12254.9334 -43.3528 455175.6683 -31.9761 -34.3505 SMD 936000 -15.0687 -9.55499 -4.42238 0 -0 152.985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 936000 -11528.3 64.7902 -152.161 64.7902 -11638.2 213.512 -142.503 188.228 -13304.6 GPRESSURE: 936000 845.928 152.219 -61.5317 77.4917 844.503 129.644 118.961 150.496 -1282.96 PRESSAVG: 936000 615.364 -13.2872 176.937 -13.2872 746.887 36.3308 183.452 14.2748 -1307.67 GPRESSAVG: 936000 618.352 -22.0874 172.546 -20.8152 751.745 41.4378 182.544 4.75291 -1313.41 TIMING: 936000 CPU: 21360.7, 0.0227716/step Wall: 21360.7, 0.0227716/step, 32.032 hours remaining, 176.097656 MB of memory 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 6335.6851 12225.7137 5053.6114 261.9657 -113166.4926 1026.9229 3.8348 0.0000 35285.9085 -52972.8505 309.1532 -88258.7590 -52785.1491 309.5183 -12157.0496 135.8251 454597.3459 18.1931 18.8962 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 -15.137 -9.71114 -4.17678 0 -0 67.3173 PRESSURE: 936100 -11728.5 -14.0867 112.133 -14.0867 -11570.4 455.224 114.213 430.963 -13422.4 GPRESSURE: 936100 592.804 -303.066 -56.938 -91.3844 380.132 191.577 -80.4565 493.089 -1411.34 PRESSAVG: 936100 556.016 -50.8245 32.1072 -50.8245 720.73 95.5358 39.0303 68.7728 -1244.64 GPRESSAVG: 936100 557.627 -46.3004 31.726 -51.6059 718.769 91.3031 36.3024 75.0783 -1244.52 ENERGY: 936100 6345.5749 12223.6291 5059.7549 274.2605 -113098.2962 1020.3604 2.6289 0.0000 35159.1778 -53012.9097 308.0428 -88172.0875 -52830.8047 308.9144 -12240.4323 -146.1357 454886.1789 10.7007 10.6240 SMD 936200 -15.0862 -9.39363 -3.85559 0 0 -44.6077 PRESSURE: 936200 -11559.1 586.594 316.322 586.594 -11320.3 293.457 316.192 285.536 -13218.2 GPRESSURE: 936200 1051.92 214.44 27.6555 138.91 932.64 193.837 107.917 223.987 -1204.34 PRESSAVG: 936200 635.688 -63.5159 25.7833 -63.5159 629.667 97.3782 25.7797 82.0266 -1254.28 GPRESSAVG: 936200 638.843 -48.5569 32.933 -68.4483 638.807 97.5612 36.5937 72.528 -1253.93 ENERGY: 936200 6368.0695 12390.7023 4980.3370 241.0206 -113654.5088 1330.5219 1.7126 0.0000 35380.2305 -52961.9144 309.9796 -88342.1450 -52775.7210 309.5282 -12032.5437 260.0747 454055.0685 3.6932 7.9071 LDB: ============= START OF LOAD BALANCING ============== 21373.9 LDB: ============== END OF LOAD BALANCING =============== 21373.9 SMD 936300 -15.3565 -9.35951 -3.75202 0 0 -80.9345 PRESSURE: 936300 -12394.4 340.326 -38.2407 340.326 -11883.1 278.81 -33.8896 276.108 -13715 GPRESSURE: 936300 212.864 91.9007 -63.0253 21.5035 757.936 85.6876 -75.877 77.5165 -1415.66 PRESSAVG: 936300 658.626 -26.3869 84.8277 -26.3869 638.286 115.009 87.5379 110.831 -1284.31 GPRESSAVG: 936300 657.646 -45.5011 93.6688 -9.36327 635.663 107.824 78.7416 116.128 -1277.92 ENERGY: 936300 6492.6142 12322.9200 5037.5373 243.5468 -113376.8330 1195.7418 1.6295 0.0000 35096.0067 -52986.8366 307.4894 -88082.8433 -52811.3231 309.1673 -12664.1659 -148.2876 454190.2341 4.1999 5.1301 LDB: ============= START OF LOAD BALANCING ============== 21376.2 LDB: TIME 21376.2 LOAD: AVG 1.5682 MAX 1.6232 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28791 LDB: TIME 21376.2 LOAD: AVG 1.5682 MAX 1.6232 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28791 LDB: ============== END OF LOAD BALANCING =============== 21376.2 SMD 936400 -14.9017 -9.28873 -3.78964 0 0 -68.2129 PRESSURE: 936400 -12648.7 25.4959 -136.095 25.4959 -12500.2 320.107 -122.508 315.509 -13622.8 GPRESSURE: 936400 -73.7169 45.7939 -252.852 -72.7926 37.8749 280.079 -91.7394 174.181 -1555.87 PRESSAVG: 936400 569.503 -79.9702 7.73044 -79.9702 597.645 123.883 17.121 122.715 -1150.77 GPRESSAVG: 936400 575.213 -73.6283 -6.8703 -91.2004 588.572 125.76 28.8889 130.292 -1156.57 ENERGY: 936400 6467.1702 12357.4303 4994.0347 239.0356 -113280.3865 1024.1800 2.1684 0.0000 35271.2983 -52925.0690 309.0252 -88196.3673 -52750.2042 309.1320 -12923.9182 -530.5691 454994.4377 5.4610 2.4039 SMD 936500 -14.749 -9.22301 -4.24356 0 -0 89.1294 PRESSURE: 936500 -11637.2 -161.136 69.8425 -161.136 -11268.1 392.949 82.08 380.365 -13081 GPRESSURE: 936500 618.089 -155.385 21.6054 -209.564 1171.16 318.734 160.209 -2.87983 -827.662 PRESSAVG: 936500 602.294 -180.44 113.607 -180.44 719.91 116.538 126.736 106.486 -1175.93 GPRESSAVG: 936500 596.462 -186.783 126.187 -169.706 722.634 125.419 113.347 104.793 -1178.83 ENERGY: 936500 6392.6901 12472.3317 5021.7178 232.2621 -113463.8030 1215.1667 1.6566 0.0000 35278.6338 -52849.3443 309.0894 -88127.9781 -52668.4474 310.1780 -11995.4246 320.5292 453474.7840 48.7578 46.7545 SMD 936600 -14.556 -9.7505 -4.2699 0 -0 97.9302 PRESSURE: 936600 -12092 -415.763 137.496 -415.763 -11688.1 426.307 144.844 407.926 -13813.3 GPRESSURE: 936600 193.031 -322.723 59.0506 -340.731 598.412 188.362 125.627 328.809 -1595.64 PRESSAVG: 936600 482.559 -98.4626 70.9763 -98.4626 742.321 109.878 79.886 95.7983 -1212.69 GPRESSAVG: 936600 490.501 -90.9502 60.3148 -105.919 738.32 103.118 97.4719 80.1076 -1212.57 ENERGY: 936600 6324.8085 12342.9800 5037.0111 275.4513 -113278.7264 1204.7302 1.8248 0.0000 35262.5909 -52829.3297 308.9489 -88091.9206 -52642.9196 309.6852 -12531.1159 -268.0660 455949.0069 4.0633 5.4183 SMD 936700 -14.2316 -9.2261 -4.15591 0 -0 57.9821 PRESSURE: 936700 -11174.1 -237.855 201.74 -237.855 -11305.6 -124.354 220.474 -140.375 -13595.7 GPRESSURE: 936700 960.263 -248.432 351.866 -87.1414 729.723 19.3619 234.791 -51.2278 -1280.13 PRESSAVG: 936700 692.516 -121.334 157.723 -121.334 570.952 -54.7384 171.568 -71.7091 -1275.31 GPRESSAVG: 936700 683.453 -118.816 161.263 -119.099 577.632 -52.7797 162.794 -68.9034 -1275.55 ENERGY: 936700 6387.2722 12373.4212 4974.0419 237.2424 -113124.0204 1161.8055 2.7691 0.0000 35191.1108 -52796.3574 308.3226 -87987.4682 -52605.2243 309.2665 -12025.1564 136.6204 455713.8029 -3.9470 -4.8223 SMD 936800 -14.3215 -9.36619 -4.02512 0 -0 12.2004 PRESSURE: 936800 -11369.8 107.863 257.178 107.863 -11638.2 7.22589 270.492 -0.212381 -13039 GPRESSURE: 936800 882.184 44.5247 284.229 -6.51139 426.646 -102.8 377.893 -67.3839 -958.331 PRESSAVG: 936800 654.778 -81.985 40.8326 -81.985 665.26 20.288 57.9448 9.08928 -1315.3 GPRESSAVG: 936800 649.371 -81.808 41.4474 -86.7042 665.789 12.6169 55.8615 11.2436 -1309.93 ENERGY: 936800 6310.4729 12365.3603 5058.2514 247.6443 -113399.1204 1277.8049 1.7832 0.0000 35381.7304 -52756.0729 309.9927 -88137.8034 -52567.9083 309.5138 -12015.6708 116.8328 455754.4126 1.5804 1.7440 SMD 936900 -14.8253 -9.46251 -3.84447 0 0 -50.9052 PRESSURE: 936900 -11232.9 -493.609 207.314 -493.609 -11501.8 -267.65 221.642 -273.714 -12985.8 GPRESSURE: 936900 756.824 -455.799 169.151 -512.248 662.74 -24.8478 215.705 -116.326 -748.659 PRESSAVG: 936900 644.046 -215.79 134.549 -215.79 597.554 -20.6933 144.213 -28.0007 -1257.4 GPRESSAVG: 936900 651.792 -215.495 127.099 -211.352 593.517 -9.19706 147.721 -22.3196 -1255.45 ENERGY: 936900 6328.2599 12301.1128 5025.0516 263.9436 -113312.4178 1163.6779 1.5703 0.0000 35420.8248 -52807.9770 310.3352 -88228.8018 -52621.8714 310.7704 -11906.8176 223.6352 455026.4725 -5.2671 -3.3810 SMD 937000 -15.2487 -9.62257 -3.9625 0 0 -10.2495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 937000 -11567.7 -5.14251 227.238 -5.14251 -11736.5 95.7842 236.675 91.8733 -13175.7 GPRESSURE: 937000 590.779 175.349 248.747 -259.384 637.029 178.529 131.061 53.9352 -1110.25 PRESSAVG: 937000 640.246 -189.576 201.045 -189.576 531.974 25.4767 212.62 22.4284 -1175.35 GPRESSAVG: 937000 640.533 -194.483 205.543 -180.506 534.472 18.9192 215.292 17.6616 -1177.62 TIMING: 937000 CPU: 21383.5, 0.0228442/step Wall: 21383.5, 0.0228442/step, 32.1279 hours remaining, 176.097656 MB of memory 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 6486.4164 12186.9361 5082.7062 250.6086 -113236.2209 1092.8201 1.0820 0.0000 35230.6797 -52904.9718 308.6693 -88135.6515 -52720.8046 309.6024 -12159.9559 39.1865 455770.8919 -1.0446 -0.8711 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 -14.8076 -9.89446 -4.05229 0 -0 20.596 PRESSURE: 937100 -11397.6 -107.563 253.486 -107.563 -11727.1 2.66985 265.272 -0.413216 -13670.2 GPRESSURE: 937100 648.902 -40.9935 210.027 -225.557 563.273 -29.2763 191.999 -89.313 -1407.47 PRESSAVG: 937100 690.679 -72.184 194.333 -72.184 504.358 -13.4609 204.766 -14.4481 -1154.09 GPRESSAVG: 937100 679.618 -68.3364 191.212 -85.7283 503.024 -7.94868 198.577 -23.6129 -1148.54 ENERGY: 937100 6377.5846 12304.7698 5045.6173 266.5309 -113487.6839 1350.2709 1.7361 0.0000 35166.3990 -52974.7752 308.1061 -88141.1743 -52784.7040 309.5030 -12264.9520 -65.0977 455868.7600 13.6478 11.3671 SMD 937200 -14.2172 -9.37688 -4.28228 0 -0 100.148 PRESSURE: 937200 -11723.9 -255.611 655.728 -255.611 -12172.8 -59.2802 663.425 -63.6804 -13639.9 GPRESSURE: 937200 519.504 -116.34 360.211 -105.223 514.514 -227.226 459.342 -95.9091 -1421.77 PRESSAVG: 937200 638.475 -107.86 197.208 -107.86 458.897 -38.39 206.099 -42.3134 -1200.77 GPRESSAVG: 937200 645.154 -106.568 210.445 -96.8228 467.75 -43.7217 197.07 -29.2286 -1201.16 ENERGY: 937200 6343.9414 12221.7896 5036.7166 255.3298 -113366.6929 1205.0382 0.9632 0.0000 35250.7598 -53052.1542 308.8452 -88302.9140 -52864.4844 308.7328 -12512.2020 -129.2515 455641.6288 -34.4663 -29.4190 SMD 937300 -13.8705 -9.35523 -3.99125 0 0 -1.30145 PRESSURE: 937300 -11761 -46.8395 229.911 -46.8395 -12325.7 72.4256 228.938 59.7207 -13959.4 GPRESSURE: 937300 454.469 -209.692 313.342 -131.869 136.565 -5.64587 188.752 -17.8457 -1689.64 PRESSAVG: 937300 665.628 -122.223 181.492 -122.223 497.533 -65.283 183.625 -74.823 -1114.28 GPRESSAVG: 937300 670.632 -117.814 170.658 -127.588 496.021 -64.3384 194.538 -75.2101 -1114.24 ENERGY: 937300 6422.6061 12315.5526 5118.3985 264.9978 -113566.0648 1324.3084 0.9063 0.0000 35056.3470 -53062.9481 307.1419 -88119.2951 -52875.9677 308.7732 -12682.0298 -366.2021 455847.3404 16.2942 17.4697 SMD 937400 -14.1401 -9.25402 -3.8737 0 0 -42.4877 PRESSURE: 937400 -11371 100.926 -331.755 100.926 -11594.3 -107.088 -332.319 -116.544 -13546.8 GPRESSURE: 937400 766.082 81.2853 -167.412 -8.57626 568.575 -200.61 -202.781 -64.9516 -1186.12 PRESSAVG: 937400 741.232 -42.5401 91.5712 -42.5401 407.981 -35.9879 91.8642 -44.3098 -1180.85 GPRESSAVG: 937400 739.911 -41.8487 94.7616 -43.8753 399.691 -35.6689 83.2356 -43.3942 -1181.62 ENERGY: 937400 6344.2269 12193.8705 5074.8275 269.2954 -113568.9889 1273.2768 0.7732 0.0000 35347.7024 -53065.0161 309.6946 -88412.7185 -52883.3416 309.3580 -12170.7017 49.5132 455181.7887 -10.5444 -14.0068 SMD 937500 -14.4658 -9.53495 -3.55503 0 0 -153.54 PRESSURE: 937500 -11567.2 -120.329 10.2015 -120.329 -12186.1 -110.245 19.9692 -123.73 -13472.4 GPRESSURE: 937500 1003.68 -138.498 166.992 -63.6748 393.828 -185.776 130.914 -136.563 -1108.29 PRESSAVG: 937500 742.863 -15.199 104.03 -15.199 486.545 -136.642 110.219 -148.621 -1203.98 GPRESSAVG: 937500 738.428 -17.4667 103.508 -16.6863 490.861 -130.084 121.884 -154.253 -1202.7 ENERGY: 937500 6395.2642 12366.6764 5004.8588 250.9102 -113484.2995 1379.6432 1.3906 0.0000 35108.9284 -52976.6277 307.6026 -88085.5560 -52791.6817 308.8495 -12408.5914 96.4055 455959.4011 8.4761 8.8640 SMD 937600 -14.8091 -9.7958 -3.64482 0 0 -122.693 PRESSURE: 937600 -11892.4 -235.238 163.53 -235.238 -12082.9 -284.235 176.84 -297.623 -13747.2 GPRESSURE: 937600 209.905 -140.058 67.4324 -136.813 367.148 -10.8331 9.47012 -125.439 -1457.44 PRESSAVG: 937600 586.944 17.946 117.828 17.946 488.694 -54.9094 131.797 -71.1463 -1065.41 GPRESSAVG: 937600 584.247 20.724 126.328 16.7371 491.637 -70.2709 137.411 -56.964 -1075.13 ENERGY: 937600 6422.5946 12393.9125 5046.8094 265.5351 -113346.0580 1235.3967 1.9053 0.0000 35060.4739 -52919.4305 307.1781 -87979.9044 -52743.4879 309.4372 -12574.1496 -293.4615 456327.3790 3.4111 0.2523 SMD 937700 -14.5217 -9.28336 -3.69465 0 0 -105.731 PRESSURE: 937700 -10990.1 -105.778 605.333 -105.778 -11063.7 -7.08395 619.39 -25.6163 -13050.4 GPRESSURE: 937700 1090.14 50.6315 570.169 33.8546 980.887 -30.3624 319.487 -112.297 -537.824 PRESSAVG: 937700 586.38 21.9007 157.787 21.9007 704.321 -8.08918 169.535 -20.5726 -1245.03 GPRESSAVG: 937700 583.572 20.387 148.546 28.8889 696.403 -5.83183 160.101 -17.4459 -1239.76 ENERGY: 937700 6312.8671 12345.2969 5006.3587 248.0020 -113355.5226 1334.1814 1.4691 0.0000 35282.7540 -52824.5933 309.1255 -88107.3474 -52642.0414 309.2798 -11701.3804 511.0662 455344.2222 15.2229 13.4054 SMD 937800 -15.0705 -9.55465 -3.84602 0 0 -53.4908 PRESSURE: 937800 -11605.3 132.149 331.548 132.149 -11872.5 161.224 351.011 159.949 -12966 GPRESSURE: 937800 529.35 -13.297 35.6419 181.078 139.637 106.847 213.731 -124.949 -1014.81 PRESSAVG: 937800 563.05 -11.1498 167.565 -11.1498 568.463 125.485 185.278 112.893 -1219.31 GPRESSAVG: 937800 563.848 -15.1244 176.658 -14.2482 571.519 129.138 174.117 89.4225 -1225.31 ENERGY: 937800 6388.5011 12351.4273 5033.4599 240.8795 -113362.2162 1208.9372 2.4059 0.0000 35326.4069 -52810.1983 309.5080 -88136.6052 -52619.8143 309.5225 -12147.9270 -115.2747 456188.8466 -29.2661 -29.9809 SMD 937900 -14.8755 -9.5527 -4.05186 0 -0 17.6702 PRESSURE: 937900 -11698.2 169.445 123.934 169.445 -12014.9 212.967 140.876 205.069 -13329.5 GPRESSURE: 937900 365.216 153.597 69.2726 -47.7494 179.202 197.172 121.271 -41.2466 -1053.07 PRESSAVG: 937900 614.476 -112.189 100.59 -112.189 592.722 13.3075 121.878 9.96447 -1135.81 GPRESSAVG: 937900 626.949 -118.675 99.768 -115.844 591.715 21.422 128.865 19.6175 -1137.3 ENERGY: 937900 6341.6760 12348.3035 5089.0297 252.7222 -113704.9313 1327.6439 1.5544 0.0000 35634.6288 -52709.3728 312.2085 -88344.0016 -52520.7631 310.2735 -12347.5405 -169.5519 454830.5899 23.7961 27.1211 SMD 938000 -14.4837 -9.34907 -3.97516 0 0 -9.32413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 938000 -10704.2 176.405 291.894 176.405 -11628.6 72.5614 305.959 50.2331 -12961.9 GPRESSURE: 938000 993.782 104.14 436.695 -52.1081 583.005 -22.7508 245.975 33.766 -823.03 PRESSAVG: 938000 696.38 44.2168 94.8988 44.2168 539.312 38.2678 110.719 21.1952 -1220.97 GPRESSAVG: 938000 690.894 39.3081 87.7154 44.5029 544.605 40.3276 120.915 16.3054 -1219.99 TIMING: 938000 CPU: 21406.4, 0.0228559/step Wall: 21406.4, 0.0228559/step, 32.1379 hours remaining, 176.097656 MB of memory 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 6323.8476 12343.5690 5038.6542 256.8934 -113194.3534 1158.4695 1.7310 0.0000 35309.6407 -52761.5479 309.3611 -88071.1886 -52577.5206 310.1851 -11764.8976 251.2520 454241.3353 4.9070 5.1687 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 -14.5098 -9.23648 -3.87054 0 0 -46.0147 PRESSURE: 938100 -11061.4 319.388 40.7157 319.388 -12169 159.035 52.9331 144.166 -13830.5 GPRESSURE: 938100 941.872 -132.697 163.816 95.9317 277.386 178.103 186.748 51.7527 -1378.15 PRESSAVG: 938100 737.061 50.6428 101.962 50.6428 426.572 64.0595 117.085 43.838 -1216.87 GPRESSAVG: 938100 737.941 60.1587 109.172 55.6039 433.919 56.685 101.371 46.7721 -1210.58 ENERGY: 938100 6512.6968 12381.8223 5040.6150 242.0537 -113348.0794 1091.1011 1.7799 0.0000 35290.6861 -52787.3245 309.1950 -88078.0106 -52609.5585 310.0874 -12353.6623 -52.9631 454657.6711 -17.7458 -12.9071 SMD 938200 -14.864 -9.13169 -3.99988 0 0 -1.42985 PRESSURE: 938200 -10392.7 -160.36 113.027 -160.36 -11629.7 -185.402 117.759 -187.365 -13208.1 GPRESSURE: 938200 1453.84 -365.674 46.2522 -367.107 758.129 -28.8873 124.763 -59.4904 -1158.09 PRESSAVG: 938200 739.049 -102.09 149.59 -102.09 528.013 1.09135 158.806 -4.54702 -1287.56 GPRESSAVG: 938200 735.955 -102.791 147.545 -114.626 527.699 7.06868 158.301 -4.8708 -1289.81 ENERGY: 938200 6432.6508 12290.1178 5056.3017 249.5005 -113696.5515 1445.5929 1.2471 0.0000 35356.7115 -52864.4292 309.7735 -88221.1407 -52676.0012 310.1294 -11743.5055 351.2915 454208.9550 -6.8336 -8.7183 SMD 938300 -14.8718 -9.31569 -3.92945 0 0 -26.2443 PRESSURE: 938300 -11570.6 -374.087 413.998 -374.087 -12231.6 -63.487 425.273 -65.9259 -13840.1 GPRESSURE: 938300 589.395 -335.181 207.854 -347.992 188.297 -167.954 296.834 40.9834 -1673.42 PRESSAVG: 938300 774.302 -201.723 237.938 -201.723 614.86 70.8374 246.133 68.8423 -1361.01 GPRESSAVG: 938300 776.619 -199.387 226.624 -186.932 603.222 57.2264 256.234 75.6468 -1359.79 ENERGY: 938300 6449.4708 12362.3309 5040.2471 239.0978 -113402.4570 994.8505 1.3124 0.0000 35444.7602 -52870.3873 310.5449 -88315.1475 -52682.5194 311.5076 -12547.4364 -298.5761 454631.7014 9.3841 6.6846 SMD 938400 -14.2741 -9.4986 -3.61019 0 0 -137.504 PRESSURE: 938400 -11167 -54.5114 556.953 -54.5114 -12208.8 -311.23 570.034 -323.876 -13766.6 GPRESSURE: 938400 721.081 -67.8745 326.884 -145.209 352.853 -87.7207 227.992 34.2421 -1557.32 PRESSAVG: 938400 745.164 -101.24 215.443 -101.24 540.368 10.2004 228.138 3.05883 -1283.3 GPRESSAVG: 938400 741.179 -96.6224 225.929 -105.572 546.152 10.7759 222.821 -0.505474 -1280.64 ENERGY: 938400 6370.6986 12442.8802 5091.1023 240.6790 -113444.7377 1009.2098 1.0079 0.0000 35437.3444 -52851.8157 310.4800 -88289.1600 -52666.5845 311.0216 -12380.8059 -161.1288 454288.9584 0.7446 2.2306 SMD 938500 -14.1832 -9.30939 -4.11531 0 -0 37.6269 PRESSURE: 938500 -11240.4 -83.197 743.892 -83.197 -11704.9 79.6044 755.2 56.7848 -13213.5 GPRESSURE: 938500 594.667 -185.756 461.117 -1.76707 795.723 -43.9486 429.648 -127.709 -959.393 PRESSAVG: 938500 772.993 -107.916 285.743 -107.916 574.555 57.8822 292.933 41.3425 -1340.51 GPRESSAVG: 938500 775.781 -115.963 276.682 -106.456 573.033 66.3128 304.667 38.5981 -1341.24 ENERGY: 938500 6395.7772 12261.7073 5075.6256 242.9021 -113294.0610 959.8992 1.9676 0.0000 35452.1216 -52904.0603 310.6094 -88356.1819 -52711.8898 309.6111 -12052.9294 143.6657 452899.8467 2.3470 2.5236 SMD 938600 -14.7442 -9.49041 -4.17362 0 -0 57.5349 PRESSURE: 938600 -11475.8 -280.935 174.665 -280.935 -12010.3 117.136 190.983 94.3984 -13622.1 GPRESSURE: 938600 462.493 -266.519 27.7173 2.16762 350.071 -10.1659 -47.4185 34.2898 -1311.68 PRESSAVG: 938600 690.299 -50.2535 228.979 -50.2535 585.812 -28.5404 244.386 -50.8572 -1260.28 GPRESSAVG: 938600 699.066 -41.9989 239.016 -48.9469 585.007 -25.9329 222.786 -47.7239 -1266.09 ENERGY: 938600 6344.9221 12365.0399 5085.7767 272.2513 -113454.2660 1043.4673 2.5210 0.0000 35530.6201 -52809.6677 311.2972 -88340.2878 -52615.6910 310.7876 -12369.4331 -166.3729 453808.2198 5.2767 5.9942 SMD 938700 -15.3224 -9.32889 -3.79224 0 0 -75.3017 PRESSURE: 938700 -11292.3 -307.649 405.327 -307.649 -11700.8 170.948 418.503 147.082 -13443.1 GPRESSURE: 938700 952.494 -147.647 286.66 -139.519 693.324 94.8882 246.884 72.0743 -981.643 PRESSAVG: 938700 693.908 -107.334 171.921 -107.334 588.143 -60.7554 185.774 -85.0132 -1333.71 GPRESSAVG: 938700 693.591 -114.902 165.207 -108.23 582.532 -64.7638 201.138 -83.1002 -1328.3 ENERGY: 938700 6443.1547 12442.3326 5068.0657 233.3310 -113289.4423 1000.7098 1.8257 0.0000 35329.7927 -52770.2301 309.5377 -88100.0228 -52589.2548 310.4993 -12145.3715 221.3914 454615.2382 -17.2190 -17.3929 SMD 938800 -14.9023 -9.17827 -3.16304 0 0 -294.228 PRESSURE: 938800 -11905.5 -472.876 183.294 -472.876 -12657.8 48.375 190.924 27.4828 -14025.3 GPRESSURE: 938800 292.892 -316.918 149.08 -227.613 -67.5114 3.61539 174.561 106.582 -1739.28 PRESSAVG: 938800 706.057 -141.593 227.67 -141.593 713.368 -80.9666 236.44 -103.597 -1350.42 GPRESSAVG: 938800 704.769 -138.102 228.086 -150.041 714.212 -75.618 235.331 -106.793 -1354.82 ENERGY: 938800 6402.8290 12365.1030 5029.5882 266.1014 -113035.8160 920.5503 1.8300 0.0000 35372.5305 -52677.2837 309.9121 -88049.8142 -52486.9114 310.2897 -12862.8917 -504.6332 456328.5871 23.0027 21.3872 SMD 938900 -14.8421 -9.67758 -3.73142 0 0 -97.1256 PRESSURE: 938900 -11279.3 -383.877 212.207 -383.877 -11855.5 93.0465 220.437 67.1084 -13202 GPRESSURE: 938900 1023.79 -250.301 44.381 -120.473 568.805 76.5051 117.629 -12.7147 -924.486 PRESSAVG: 938900 725.928 -137.286 215.355 -137.286 593.972 -15.5088 223.93 -37.6604 -1275.08 GPRESSAVG: 938900 727.256 -136.248 218.495 -128.535 591.443 -22.5863 218.906 -29.9134 -1273.33 ENERGY: 938900 6414.5026 12408.3492 5086.0101 257.5978 -113513.2459 1405.9501 2.7839 0.0000 35201.8894 -52736.1629 308.4171 -87938.0523 -52551.9535 309.7255 -12112.2863 222.7038 454690.1582 14.9390 15.1228 SMD 939000 -14.1858 -9.62622 -4.10275 0 -0 31.5273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 939000 -11831.3 -516.51 6.42559 -516.51 -11808.2 243.749 9.30435 219.805 -14006.6 GPRESSURE: 939000 584.277 -427.14 55.8371 -348.882 389.96 48.7552 56.5625 217.094 -1897.85 PRESSAVG: 939000 771.906 -262.498 158.468 -262.498 702.158 45.1401 164.731 18.8071 -1498.57 GPRESSAVG: 939000 766.976 -264.785 157.983 -262.933 696.646 48.8544 169.985 8.30987 -1500.38 TIMING: 939000 CPU: 21429.1, 0.02276/step Wall: 21429.1, 0.02276/step, 31.9968 hours remaining, 176.097656 MB of memory 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 6389.3777 12403.6208 5077.3297 249.6885 -113549.8199 1339.6016 2.8509 0.0000 35297.8287 -52789.5221 309.2576 -88087.3508 -52608.1154 310.1600 -12548.6783 -307.8696 454774.6026 -8.1690 -12.2537 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 -14.0397 -9.70575 -4.18784 0 -0 60.7387 PRESSURE: 939100 -11810.9 -82.4394 329.481 -82.4394 -10988.2 116.944 328.79 94.9031 -13541.9 GPRESSURE: 939100 528.484 -97.398 450.863 205.247 956.756 -153.323 213.956 38.5844 -1603.04 PRESSAVG: 939100 606.226 -84.7161 175.029 -84.7161 748.089 14.3769 177.117 -10.5344 -1368.95 GPRESSAVG: 939100 612.885 -83.3991 174.329 -93.1209 751.21 23.2844 167.799 1.04904 -1369.44 ENERGY: 939100 6429.6487 12394.1867 5055.1579 249.9835 -113562.7366 1248.4057 1.5665 0.0000 35369.1354 -52814.6523 309.8824 -88183.7877 -52628.2333 310.5967 -12113.6663 -39.2658 454756.0204 -4.8788 -1.7834 SMD 939200 -14.0699 -9.53192 -3.77165 0 0 -84.1922 PRESSURE: 939200 -11439.8 -198.041 182.037 -198.041 -10760.6 -270.876 188.651 -288.75 -13534.4 GPRESSURE: 939200 819.784 -26.8894 -36.9979 -116.464 1189.21 -257.541 182.717 -154.478 -1203.53 PRESSAVG: 939200 768.937 -80.8031 124.444 -80.8031 706.303 29.2142 127.151 9.09433 -1460.87 GPRESSAVG: 939200 766.241 -75.653 120.143 -74.7875 709.342 28.7178 132.297 5.43505 -1458.22 ENERGY: 939200 6374.5585 12304.3004 5076.4418 261.4575 -113587.2837 1440.3772 1.4717 0.0000 35224.0831 -52904.5936 308.6115 -88128.6767 -52711.4223 310.2240 -11911.6048 268.4885 453578.3152 4.7888 5.7867 SMD 939300 -14.6345 -9.18952 -3.24443 0 0 -267.693 PRESSURE: 939300 -11568.8 118.509 -260.869 118.509 -11342.1 -381.686 -248.729 -398.48 -14009 GPRESSURE: 939300 979.999 41.0761 -145.061 -79.1752 622.816 -251.664 -46.4791 -193.217 -1677.55 PRESSAVG: 939300 717.511 -62.0034 107.994 -62.0034 636.762 -50.6625 117.813 -64.6621 -1424.92 GPRESSAVG: 939300 713.716 -68.4029 116.63 -62.2183 645.585 -59.0614 125.357 -59.2392 -1416.22 ENERGY: 939300 6339.3822 12234.1593 5097.5875 252.0251 -113539.8920 1319.8817 1.2594 0.0000 35299.3933 -52996.2036 309.2713 -88295.5969 -52810.3373 309.6460 -12306.6307 -24.9128 453679.6208 -23.5477 -18.9740 SMD 939400 -15.0139 -9.33116 -3.4198 0 0 -207.115 PRESSURE: 939400 -12322.6 -10.2651 -2.49799 -10.2651 -11912.5 342.831 8.03858 331.338 -13579.3 GPRESSURE: 939400 191.437 5.4392 254.189 158.898 198.697 293.106 143.747 261.117 -1425.65 PRESSAVG: 939400 667.959 -69.3363 37.7161 -69.3363 704.907 12.8526 50.7823 -2.62653 -1340 GPRESSAVG: 939400 667.239 -56.368 32.7241 -74.1082 704.606 12.3338 50.4815 -1.68912 -1344.15 ENERGY: 939400 6509.5244 12296.2920 5050.1775 235.1857 -113483.9414 1056.5142 0.9166 0.0000 35263.1762 -53072.1548 308.9540 -88335.3310 -52888.6672 309.8346 -12604.8056 -345.1711 454522.7215 10.9549 9.2325 SMD 939500 -14.7211 -9.34333 -3.64274 0 0 -130.014 PRESSURE: 939500 -11837.4 53.6372 308.85 53.6372 -11592 135.648 316.269 127.005 -13415.8 GPRESSURE: 939500 576.604 173.798 235.036 -80.2079 631.971 203.056 240.449 113.699 -1096.1 PRESSAVG: 939500 670.007 -128.51 62.4891 -128.51 698.823 1.79246 71.0534 -7.62585 -1267.74 GPRESSAVG: 939500 672.821 -140.829 65.338 -116.109 699.051 10.4559 63.1882 -14.4721 -1278.28 ENERGY: 939500 6486.2105 12280.2676 5008.7699 272.9949 -113670.2872 1362.1554 0.7822 0.0000 35148.2091 -53110.8976 307.9467 -88259.1067 -52930.0203 309.4370 -12281.7719 37.4910 454104.4633 33.6961 31.1958 SMD 939600 -14.6673 -9.42701 -4.03974 0 -0 7.55312 PRESSURE: 939600 -11891.3 -52.8315 322.798 -52.8315 -11304.7 51.8627 331.769 32.464 -13316.4 GPRESSURE: 939600 557.443 -39.4474 -27.9926 -77.9806 903.108 105.589 293.496 64.8537 -984.905 PRESSAVG: 939600 575.044 -18.0571 31.4696 -18.0571 770.28 102.924 37.9215 87.5785 -1183.75 GPRESSAVG: 939600 579.89 -12.3062 23.2267 -23.5513 768.147 79.6815 42.3527 87.1047 -1179.89 ENERGY: 939600 6493.7925 12356.8944 5015.1104 248.8899 -113564.3528 1274.5588 1.4657 0.0000 35098.3571 -53075.2841 307.5100 -88173.6412 -52896.9107 309.0409 -12170.7917 158.5488 454836.3153 53.8565 56.0489 SMD 939700 -14.8323 -9.58772 -4.32197 0 -0 105.251 PRESSURE: 939700 -11645.9 -53.353 279.033 -53.353 -11448.3 -118.143 280.69 -136.051 -13147.3 GPRESSURE: 939700 880.093 -179.718 126.845 -59.2277 1112.34 -196.081 98.357 -88.3874 -886.886 PRESSAVG: 939700 501.901 -142.14 62.9168 -142.14 701.54 -32.5588 68.2207 -50.264 -1189.47 GPRESSAVG: 939700 508.349 -147.346 61.042 -138.337 701.938 -16.7963 72.1776 -53.3011 -1194.8 ENERGY: 939700 6474.3738 12191.0692 4996.7304 231.2913 -113556.8849 1348.4009 1.9451 0.0000 35314.0818 -52998.9924 309.4000 -88313.0742 -52817.7347 310.0956 -12080.4985 368.5167 454168.4754 4.6557 5.1637 SMD 939800 -14.1932 -9.70212 -4.1499 0 -0 45.1262 PRESSURE: 939800 -11750.3 -156.894 303.959 -156.894 -12061.5 54.6504 304.799 36.0893 -13707.7 GPRESSURE: 939800 762.464 -206.663 321.208 -101.096 606.721 -179.665 184.636 -143.526 -1161.3 PRESSAVG: 939800 524.219 -149.897 87.6797 -149.897 672.473 -17.625 86.8703 -34.1608 -1274.42 GPRESSAVG: 939800 511.251 -144.046 97.0932 -160.599 677.806 -13.3002 83.2094 -28.8304 -1273.13 ENERGY: 939800 6447.4746 12282.8841 5034.8940 221.1727 -113463.5453 1198.2922 2.3771 0.0000 35331.2412 -52945.2095 309.5504 -88276.4506 -52754.8375 310.1700 -12506.5020 69.2961 453920.8862 -25.9106 -28.0244 SMD 939900 -13.8029 -9.43369 -3.67783 0 0 -119.214 PRESSURE: 939900 -12216.2 -412.813 -142.309 -412.813 -12337 64.7452 -135.779 44.4414 -13683.6 GPRESSURE: 939900 326.25 -450.743 68.1767 -346.525 214.212 -41.3116 64.568 -100.164 -1390.05 PRESSAVG: 939900 523.602 -105.814 51.2472 -105.814 713.912 -2.735 53.3736 -23.923 -1227.53 GPRESSAVG: 939900 531.646 -111.19 49.1133 -96.4408 700.411 -9.65997 54.9408 -31.5878 -1232.62 ENERGY: 939900 6391.7703 12228.6631 5065.2428 253.6757 -113265.7909 904.4470 1.2506 0.0000 35377.1677 -53043.5737 309.9527 -88420.7415 -52854.6026 309.6547 -12745.6095 -283.1973 454046.8961 3.3289 -0.1887 SMDTITLE: TS CURRENT_POSITION FORCE SMD 940000 -14.4751 -9.56797 -3.92686 0 0 -33.0522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 940000 -11017.5 -192.755 -73.7859 -192.755 -11577.1 583.033 -66.662 561.865 -13123.4 GPRESSURE: 940000 1063.23 -320.017 16.8487 -200.125 848.887 466.46 163.666 259.05 -944.552 PRESSAVG: 940000 620.77 -64.0711 103.475 -64.0711 606.552 40.4492 110.623 19.8425 -1234.59 GPRESSAVG: 940000 620.376 -65.8613 107.567 -67.8557 610.472 36.7551 102.661 22.7121 -1233.09 TIMING: 940000 CPU: 21452, 0.0228535/step Wall: 21452, 0.0228535/step, 32.1218 hours remaining, 176.097656 MB of memory 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 6473.9629 12168.6835 5012.1798 266.1275 -113392.9541 1094.2405 1.0263 0.0000 35344.8905 -53031.8430 309.6699 -88376.7336 -52852.9334 309.9857 -11906.0035 322.5208 452898.5260 -2.4212 -0.7483 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 -14.5164 -9.08764 -3.84082 0 0 -63.2893 PRESSURE: 940100 -11338.7 -504.423 -109.789 -504.423 -11373.4 522.733 -99.9597 510.07 -13084 GPRESSURE: 940100 462.698 -228.279 279.668 -414.544 788.642 220.862 28.5444 46.6887 -1232.82 PRESSAVG: 940100 590.815 -82.6088 42.9388 -82.6088 584.666 61.7822 50.8137 46.2427 -1119.13 GPRESSAVG: 940100 589.563 -82.1783 46.6885 -78.2253 586.338 70.7863 44.3093 36.808 -1116.86 ENERGY: 940100 6510.4062 12252.2469 5068.4935 230.9646 -113303.0262 1068.7079 0.8696 0.0000 35193.8770 -52977.4604 308.3469 -88171.3374 -52795.1889 309.6728 -11932.0342 6.1720 454959.3714 18.7849 19.6794 SMD 940200 -14.0759 -9.3882 -3.51706 0 0 -176.109 PRESSURE: 940200 -11376 -488.946 -246.541 -488.946 -11528.2 248.736 -230.706 232.96 -13079.9 GPRESSURE: 940200 437.589 -465.324 -62.9319 -438.633 651.047 67.8046 21.4745 25.4256 -1304.54 PRESSAVG: 940200 701.954 -171.821 122.878 -171.821 560.896 26.266 137.482 12.9365 -1248.12 GPRESSAVG: 940200 701.996 -166.598 110.386 -179.121 560.2 20.1062 155.165 22.6097 -1243.1 ENERGY: 940200 6373.0900 12303.2092 5036.2563 238.2640 -113102.7392 968.2177 1.3342 0.0000 35254.2310 -52928.1368 308.8756 -88182.3678 -52742.7757 309.5896 -11994.7254 -71.9691 455077.0514 4.9099 6.3637 LDB: ============= START OF LOAD BALANCING ============== 21465.3 LDB: ============== END OF LOAD BALANCING =============== 21465.3 SMD 940300 -14.3134 -9.51424 -3.87141 0 0 -53.355 PRESSURE: 940300 -11478.6 -207.687 -261.977 -207.687 -11722.5 665.624 -250.738 649.841 -12581.3 GPRESSURE: 940300 940.997 -283.407 -131.669 6.35144 679.742 416.434 -156.236 384.102 -886.655 PRESSAVG: 940300 525.566 -203.898 -3.03635 -203.898 553.132 85.4481 10.8816 68.1234 -1107.22 GPRESSAVG: 940300 528.505 -201.192 1.46579 -197.844 557.859 92.1038 8.04247 68.1122 -1111.96 ENERGY: 940300 6339.6602 12211.7630 5096.8124 246.5031 -113427.9534 1273.1364 1.1969 0.0000 35267.6585 -52991.2229 308.9933 -88258.8814 -52800.4167 308.3373 -11927.4653 244.6944 453651.0647 -9.5055 -8.5325 LDB: ============= START OF LOAD BALANCING ============== 21467.5 LDB: TIME 21467.5 LOAD: AVG 1.57552 MAX 1.6225 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29498 LDB: TIME 21467.5 LOAD: AVG 1.57552 MAX 1.6225 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29498 LDB: ============== END OF LOAD BALANCING =============== 21467.5 SMD 940400 -14.8395 -9.36495 -4.14933 0 -0 42.8426 PRESSURE: 940400 -12400.2 -137.104 51.9937 -137.104 -12139.7 50.3839 57.3378 34.1487 -13096.6 GPRESSURE: 940400 166.739 198.817 152.814 -138.71 393.481 -170.883 198.97 -67.1696 -1220.76 PRESSAVG: 940400 519.166 -116.763 -0.278879 -116.763 677.139 73.5567 7.87452 56.1883 -1159.31 GPRESSAVG: 940400 518.457 -112.942 -2.55739 -122.058 680.966 76.1813 -3.84793 51.6141 -1154.16 ENERGY: 940400 6356.7551 12247.5992 5043.9092 258.0851 -113300.3350 938.6375 1.7695 0.0000 35392.8438 -53060.7357 310.0901 -88453.5795 -52874.8895 309.3317 -12545.5300 -220.1809 453557.1810 12.3317 15.0868 SMD 940500 -14.2275 -9.53283 -3.74923 0 0 -96.4971 PRESSURE: 940500 -12001.5 -182.477 -78.4223 -182.477 -11762.7 186.755 -66.9301 165.599 -13387.6 GPRESSURE: 940500 470.391 -131.142 21.481 -163.909 752.485 5.42103 59.3392 52.9776 -1168.23 PRESSAVG: 940500 481.343 -211.046 -14.4039 -211.046 585.193 -0.28016 -6.48704 -19.3243 -1058.84 GPRESSAVG: 940500 474.699 -212.547 -13.2867 -207.306 582.501 -1.15447 0.718123 -0.420391 -1057.05 ENERGY: 940500 6429.0318 12289.9517 5042.4093 248.4257 -113388.4454 1214.2325 2.0178 0.0000 35006.3167 -53156.0600 306.7036 -88162.3766 -52967.9110 308.9491 -12383.9515 18.2162 453752.0321 2.5637 0.0489 SMD 940600 -14.0388 -9.54057 -3.37207 0 0 -227.866 PRESSURE: 940600 -11914.9 -64.2429 128.537 -64.2429 -11657.4 51.1678 129.724 33.2985 -12448.5 GPRESSURE: 940600 694.067 85.5903 153.992 125.56 807.91 42.1519 30.7569 16.2817 -561.005 PRESSAVG: 940600 450.925 -77.0275 132.497 -77.0275 586.513 87.9509 138.554 68.5125 -1050.93 GPRESSAVG: 940600 464.204 -92.0058 145.313 -72.2785 580.805 81.9861 144.416 64.2195 -1062.57 ENERGY: 940600 6413.3882 12087.0182 5069.5329 251.5323 -113482.9957 1195.7549 1.2120 0.0000 35263.0224 -53201.5347 308.9527 -88464.5571 -53011.6346 308.5114 -12006.9233 313.6575 453941.9298 -4.4985 -5.8546 SMD 940700 -14.4807 -9.4688 -3.50824 0 0 -180.909 PRESSURE: 940700 -12077.7 -410.016 343.423 -410.016 -12081.9 11.836 344.849 -5.38448 -13089.4 GPRESSURE: 940700 90.226 -191.775 286.082 -308.854 488.044 92.0367 161.996 14.8525 -1350.71 PRESSAVG: 940700 466.253 -197.071 -11.5954 -197.071 600.607 -18.1512 -8.49835 -37.9435 -1096.65 GPRESSAVG: 940700 459.068 -194.411 -18.1063 -197.043 598.163 -14.1686 -20.4292 -50.6121 -1085.26 ENERGY: 940700 6328.8303 12253.3414 5043.0647 236.0580 -113197.3421 906.4213 1.6102 0.0000 35281.1645 -53146.8516 309.1116 -88428.0161 -52953.3419 308.9532 -12416.3266 -257.4806 454990.4981 -9.9305 -9.3436 SMD 940800 -14.7614 -9.69467 -3.81371 0 0 -75.1379 PRESSURE: 940800 -12008.6 -235.194 239.32 -235.194 -11954.7 134.741 243.247 124.055 -12860 GPRESSURE: 940800 181.677 -74.0751 199.06 -236.358 466.14 179.051 162.754 83.2124 -1122.59 PRESSAVG: 940800 544.172 -107.884 159.258 -107.884 620.875 -39.4019 158.533 -54.8406 -1117.11 GPRESSAVG: 940800 535.659 -94.0998 151.328 -114.846 628.804 -47.9753 161.694 -51.8262 -1121.7 ENERGY: 940800 6372.9020 12177.6561 5064.9555 236.5837 -113028.1438 826.3823 0.6083 0.0000 35268.9567 -53080.0993 309.0047 -88349.0560 -52893.8261 308.9486 -12274.4555 -158.2581 454295.2352 15.9800 14.2528 SMD 940900 -14.7597 -10.0222 -3.94261 0 0 -30.7052 PRESSURE: 940900 -11988.1 46.1692 -143.313 46.1692 -11638.1 173.972 -132.087 159.479 -13274 GPRESSURE: 940900 329.942 94.9604 -183.024 103.593 660.874 188.498 -124.963 33.6598 -1182.4 PRESSAVG: 940900 453.507 -162.07 77.9699 -162.07 624.941 -51.1041 84.2703 -62.0828 -1126.46 GPRESSAVG: 940900 469.223 -172.11 86.0074 -156.863 614.844 -44.3793 84.1437 -68.3823 -1134.56 ENERGY: 940900 6363.5485 12290.6591 5072.3206 255.1694 -113242.1582 839.3373 1.4325 0.0000 35339.9092 -53079.7815 309.6263 -88419.6907 -52883.6752 309.0654 -12300.0545 -63.8622 454852.5895 -16.0052 -16.8314 SMD 941000 -14.6214 -9.57583 -3.83528 0 0 -68.3404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 941000 -11540.4 -131.914 -20.7141 -131.914 -11630.6 73.165 -13.3201 53.0142 -13377.2 GPRESSURE: 941000 899.626 -13.9656 -111.217 119.361 780.93 0.168022 46.5802 -51.87 -1515.55 PRESSAVG: 941000 574.395 -71.2105 51.7637 -71.2105 586.865 26.0725 57.8619 8.0571 -1239.64 GPRESSAVG: 941000 566.768 -60.6386 48.2764 -67.1007 599.186 18.0733 67.3255 15.4477 -1237.22 TIMING: 941000 CPU: 21474.8, 0.0228433/step Wall: 21474.8, 0.0228433/step, 32.1012 hours remaining, 176.097656 MB of memory 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 6469.1594 12310.6671 5034.9177 250.1774 -113502.8066 1109.4080 1.5444 0.0000 35323.0162 -53003.9162 309.4783 -88326.9325 -52822.9343 309.2391 -12182.7382 55.0015 453438.1705 -26.1278 -23.7561 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 -14.8318 -9.40649 -4.05961 0 -0 9.24251 PRESSURE: 941100 -12041.6 -149.886 209.454 -149.886 -12112.1 -1.07464 212.056 -14.1836 -12923.2 GPRESSURE: 941100 364.999 -22.4399 140.677 -2.27204 362.145 87.3118 219.937 147.204 -1043.4 PRESSAVG: 941100 559.398 -85.8544 118.971 -85.8544 608.718 85.294 124.514 67.0535 -1145.57 GPRESSAVG: 941100 557.617 -99.388 123.553 -82.578 604.404 85.8178 119.529 73.0755 -1140.67 ENERGY: 941100 6362.2503 12191.7136 5082.9938 267.2241 -113175.5458 964.3831 1.2508 0.0000 35224.8472 -53080.8829 308.6182 -88305.7301 -52893.8888 309.7722 -12358.9713 -105.4187 454011.5698 7.5158 7.1171 SMD 941200 -14.9795 -9.73751 -4.42956 0 -0 137.414 PRESSURE: 941200 -11524 -331.93 198.835 -331.93 -11771.8 19.3152 200.399 2.09966 -12894 GPRESSURE: 941200 715.285 -24.7354 339.906 -115.194 812.346 95.0017 342.01 151.403 -806.699 PRESSAVG: 941200 503.48 -153.643 21.2857 -153.643 571.646 -34.8085 21.3882 -48.305 -1112.44 GPRESSAVG: 941200 502.294 -145.746 14.1956 -165.081 576.578 -29.931 32.5797 -52.9245 -1114.77 ENERGY: 941200 6345.4695 12126.7696 5040.9799 274.9593 -113145.9293 1078.4040 1.8302 0.0000 35191.0609 -53086.4559 308.3222 -88277.5168 -52900.1553 309.0927 -12063.2726 240.3105 453851.0636 -12.4372 -11.9677 SMD 941300 -14.8665 -9.74377 -4.28492 0 -0 86.8204 PRESSURE: 941300 -11547.2 -154.93 -278.092 -154.93 -11927.5 311.427 -277.021 293.458 -13430.5 GPRESSURE: 941300 698.32 40.0475 31.8756 -155.268 545.058 371.196 -45.6294 159.843 -1237.28 PRESSAVG: 941300 542.172 -49.8178 83.0381 -49.8178 657.008 -87.2216 84.8741 -104.431 -1157.38 GPRESSAVG: 941300 545.457 -51.5276 93.6534 -41.2438 654.985 -90.9477 70.9713 -102.187 -1157 ENERGY: 941300 6423.1461 12245.6715 5079.9147 237.8165 -113647.5406 1249.9609 3.1920 0.0000 35311.8271 -53096.0118 309.3803 -88407.8389 -52915.1042 309.2914 -12301.7385 2.0328 453656.2049 13.9349 14.4790 SMD 941400 -14.7796 -9.42705 -3.66176 0 0 -130.008 PRESSURE: 941400 -11843.2 -374.01 -373.586 -374.01 -12418.9 -83.8533 -371.355 -94.5934 -13361.2 GPRESSURE: 941400 396.627 -355.236 -209.817 -342.958 92.848 -35.7641 -215.996 -178.724 -1366.23 PRESSAVG: 941400 533.871 -52.6355 -71.5673 -52.6355 599.285 -91.9258 -70.3326 -104.161 -1170.65 GPRESSAVG: 941400 524.947 -60.4212 -83.8228 -63.4613 597.446 -86.9113 -67.8213 -114.348 -1163.09 ENERGY: 941400 6490.0125 12329.4707 5070.3484 258.0853 -113422.0453 967.6500 2.0190 0.0000 35242.2729 -53062.1864 308.7709 -88304.4594 -52879.0453 309.5683 -12541.0905 -292.2530 454039.1210 -12.4966 -13.5668 SMD 941500 -14.7182 -9.50827 -3.20484 0 0 -289.089 PRESSURE: 941500 -11877.3 -23.3797 -39.2925 -23.3797 -11754.6 -386.695 -36.1286 -398.517 -13024.2 GPRESSURE: 941500 435.808 -174.948 162.632 -143.308 515.744 -209.531 57.5465 -247.821 -1014.1 PRESSAVG: 941500 641.775 -118.415 -45.5974 -118.415 647.458 -92.5359 -42.1671 -103.806 -1291.16 GPRESSAVG: 941500 646.594 -110.229 -35.8651 -106.727 638.796 -99.2204 -42.7664 -89.4075 -1296.04 ENERGY: 941500 6325.4027 12127.2756 5032.3830 274.5121 -113158.6756 1017.9124 1.3997 0.0000 35339.6719 -53040.1180 309.6242 -88379.7899 -52851.2543 309.8798 -12218.7055 -20.8478 454009.0341 -0.6425 -3.5485 SMD 941600 -14.7343 -9.39428 -3.66654 0 0 -129.043 PRESSURE: 941600 -11654.2 200.893 186.125 200.893 -11092.2 -350.874 187.123 -352.282 -13486.1 GPRESSURE: 941600 310.795 87.8821 47.0585 -86.6959 785.527 -168.457 207.511 -101.167 -1576.77 PRESSAVG: 941600 458.859 -73.526 -114.265 -73.526 671.047 -117.382 -110.647 -125.17 -1188.91 GPRESSAVG: 941600 453.628 -68.4553 -112.959 -77.5281 672.668 -111.784 -119.346 -123.519 -1192.36 ENERGY: 941600 6454.1279 12191.6016 5081.6401 253.5987 -113425.7321 1097.0645 1.4164 0.0000 35308.3443 -53037.9386 309.3498 -88346.2829 -52852.5944 309.7015 -12077.4824 -160.1501 454216.4658 -19.6681 -22.0209 SMD 941700 -14.7198 -9.7378 -4.16521 0 -0 43.8446 PRESSURE: 941700 -11253.4 -82.8346 -80.2612 -82.8346 -11357.7 -355.676 -84.5483 -354.684 -12852.9 GPRESSURE: 941700 1038.83 111.408 -93.421 -46.3393 930.398 -72.7412 -154.025 -46.1384 -1020.84 PRESSAVG: 941700 658.381 -75.9616 7.3113 -75.9616 563.905 -165.309 5.67967 -164.881 -1167.62 GPRESSAVG: 941700 664.579 -76.5426 -2.46263 -92.6338 569.653 -164.446 19.6902 -161.981 -1170.8 ENERGY: 941700 6450.9224 12164.4933 5008.5257 273.9004 -113252.4109 1243.0411 1.7357 0.0000 34990.4071 -53119.3850 306.5642 -88109.7921 -52931.8584 308.6174 -11821.3485 316.1304 454558.4358 18.2226 21.1451 SMD 941800 -14.5645 -9.58878 -4.48219 0 -0 153.615 PRESSURE: 941800 -12056.2 -293.4 31.2599 -293.4 -11960.4 -560.583 34.119 -557.151 -13141.1 GPRESSURE: 941800 538.886 -218.046 205.97 -114.042 519.692 -214.415 13.0647 -287.29 -1116.42 PRESSAVG: 941800 615.766 -94.7913 18.6273 -94.7913 506.027 -153.369 17.4212 -152.213 -1102.17 GPRESSAVG: 941800 612.597 -102.155 21.4692 -77.7076 513.847 -152.21 13.5568 -149.356 -1092.75 ENERGY: 941800 6463.5754 12210.0718 5014.5364 256.2837 -113252.8225 1108.1385 1.5253 0.0000 35108.3006 -53090.3909 307.5971 -88198.6915 -52898.4027 308.5391 -12385.9019 -19.2791 454275.2178 6.5415 11.2296 SMD 941900 -14.4659 -9.43124 -4.07507 0 -0 11.8358 PRESSURE: 941900 -11940.2 -221.461 -80.3964 -221.461 -11576.3 86.5236 -72.2021 84.4272 -13364.1 GPRESSURE: 941900 533.089 -366.154 0.011341 -274.851 751.982 217.415 -186.917 6.7037 -1209.34 PRESSAVG: 941900 554.559 -111.104 51.3056 -111.104 668.906 -98.0463 56.0216 -96.4783 -1249.57 GPRESSAVG: 941900 555.405 -109.345 61.0085 -116.271 654.315 -91.4338 51.8128 -112.764 -1248.35 ENERGY: 941900 6461.8152 12297.0740 5002.7744 265.0483 -113344.7051 1065.7696 0.8613 0.0000 35273.6963 -52977.6659 309.0462 -88251.3622 -52798.1044 309.4741 -12293.5213 25.2441 454468.9429 -8.7002 -12.8772 SMD 942000 -14.6789 -9.46676 -3.19234 0 0 -295.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 942000 -11958.6 -196.709 87.9562 -196.709 -11509 -126.879 95.7544 -137.912 -13142.5 GPRESSURE: 942000 255.067 -339.46 4.97824 -176.905 473.545 0.0705587 229.603 -89.9456 -1294.7 PRESSAVG: 942000 657.483 -199.423 -11.4926 -199.423 696.221 -60.1773 -3.15717 -69.509 -1285.74 GPRESSAVG: 942000 651.147 -207.269 -20.9216 -206.849 695.279 -67.2309 -8.42058 -60.5098 -1286.12 TIMING: 942000 CPU: 21497.7, 0.0228277/step Wall: 21497.7, 0.0228277/step, 32.073 hours remaining, 176.097656 MB of memory 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 6484.8390 12206.3554 5075.4812 233.9941 -113198.6237 1076.9972 2.0060 0.0000 35106.1698 -53012.7810 307.5784 -88118.9508 -52831.3904 308.8358 -12203.3750 -188.6957 454587.0695 22.6535 20.1019 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 -14.5495 -9.16787 -3.12538 0 0 -318.776 PRESSURE: 942100 -11888.8 149.325 76.0885 149.325 -11235.9 -197.407 91.6136 -202.513 -13148.3 GPRESSURE: 942100 384 122.059 141.639 175.665 599.742 -107.264 202.805 -310.895 -1402.71 PRESSAVG: 942100 582.774 -174.744 -69.3656 -174.744 625.166 -26.9553 -56.7903 -36.2191 -1182.62 GPRESSAVG: 942100 587.124 -169.836 -70.9797 -168.42 631.546 -25.2303 -39.557 -42.5707 -1187.11 ENERGY: 942100 6421.6721 12254.5436 5072.2158 243.8227 -113387.6590 1277.5118 2.5845 0.0000 35202.4411 -52912.8673 308.4219 -88115.3085 -52725.3252 309.2422 -12090.9862 -139.6564 456033.0305 8.4410 10.5204 SMD 942200 -14.4041 -9.47254 -3.44663 0 0 -207.525 PRESSURE: 942200 -12082.2 194.228 -73.5687 194.228 -11627.5 21.1156 -61.779 23.7628 -13239.1 GPRESSURE: 942200 641.549 253.439 16.1519 267.948 524.166 94.0928 -10.7183 -85.3659 -1216.08 PRESSAVG: 942200 666.917 -136.517 40.6332 -136.517 594.366 52.9995 55.2241 50.8926 -1260.9 GPRESSAVG: 942200 668.338 -128.358 46.5467 -135.286 591.204 48.895 44.5081 53.6242 -1246.57 ENERGY: 942200 6502.6950 12374.6443 4998.0947 248.9030 -113805.9110 1452.4193 1.8286 0.0000 35325.6957 -52901.6304 309.5018 -88227.3262 -52718.3061 310.1641 -12316.2445 -16.7900 455494.9774 0.1281 4.3227 SMD 942300 -14.1601 -9.99707 -3.67967 0 0 -126.913 PRESSURE: 942300 -11675 -318.583 -216.595 -318.583 -11243.4 502.025 -201.106 497.85 -13444.5 GPRESSURE: 942300 671.964 -82.9191 -222.259 -323.544 990.544 233.251 143.493 289.411 -1210.19 PRESSAVG: 942300 568.732 -63.09 -65.0122 -63.09 676.557 41.4791 -52.3358 40.5315 -1290.89 GPRESSAVG: 942300 562.761 -70.0201 -68.7753 -64.3267 678.04 44.2245 -53.3264 32.2152 -1298.22 ENERGY: 942300 6378.4270 12376.7931 5098.6795 256.7639 -113551.1861 1374.5336 2.2558 0.0000 35229.1152 -52834.6181 308.6556 -88063.7333 -52653.0778 310.7322 -12120.9559 150.7718 456158.0910 -15.2013 -19.1412 SMD 942400 -14.1745 -10.1436 -3.97406 0 0 -24.991 PRESSURE: 942400 -11627.8 -198.52 -384.825 -198.52 -11918.2 281.526 -368.356 276.245 -13632.9 GPRESSURE: 942400 588.772 -192.551 30.9942 -176.13 238.261 77.2321 31.638 103.913 -1481.39 PRESSAVG: 942400 494.105 -125.249 -5.45783 -125.249 665.989 18.497 11.2358 12.0202 -1172.77 GPRESSAVG: 942400 499.14 -126.577 -11.7893 -135.105 672.741 14.9276 19.1926 19.1383 -1187.91 ENERGY: 942400 6437.6560 12234.4970 5031.6223 262.2916 -113227.0972 1071.7295 3.7640 0.0000 35263.5300 -52922.0069 308.9571 -88185.5369 -52735.6560 310.2661 -12392.9607 -218.1194 455717.6901 -4.2236 -5.3428 SMD 942500 -14.3429 -9.88838 -4.05708 0 -0 3.50234 PRESSURE: 942500 -12035.8 -261.287 122.942 -261.287 -11283.4 78.2005 126.281 72.5964 -12800.9 GPRESSURE: 942500 830.541 -124.994 183.302 -85.8747 1059.11 55.6126 32.983 -150.753 -720.212 PRESSAVG: 942500 520.702 -260.923 -70.1875 -260.923 768.432 -43.0768 -60.0151 -44.9532 -1277.67 GPRESSAVG: 942500 526.109 -257.749 -61.5604 -248.239 762.054 -46.4631 -70.9972 -41.8751 -1276.54 ENERGY: 942500 6500.8360 12288.4205 5053.1201 283.7673 -113535.2144 1258.7760 1.3530 0.0000 35356.5704 -52792.3709 309.7723 -88148.9413 -52606.2370 309.9744 -12040.0358 389.8129 454244.9483 3.8199 3.8756 SMD 942600 -14.7052 -9.60184 -4.05161 0 -0 1.25429 PRESSURE: 942600 -11577.3 -209.844 -232.853 -209.844 -11694.1 35.5427 -231.322 34.2192 -13053.6 GPRESSURE: 942600 661.933 -208.857 -240.031 -184.202 720.195 -52.2501 -179.747 -24.5016 -935.847 PRESSAVG: 942600 497.076 -141.784 63.627 -141.784 697.903 -13.1944 65.9292 -15.8732 -1205.35 GPRESSAVG: 942600 492.161 -142.571 55.8446 -135.814 696.738 -11.4456 70.2053 -26.4413 -1202.48 ENERGY: 942600 6554.2329 12442.5501 4996.1477 256.6236 -113273.8944 1018.6806 1.9288 0.0000 35213.9284 -52789.8023 308.5225 -88003.7307 -52609.8462 310.5670 -12108.3034 148.7604 454625.2602 -3.4584 -4.5279 SMD 942700 -14.6204 -9.64765 -3.87241 0 0 -61.3481 PRESSURE: 942700 -10774 -145.668 -340.654 -145.668 -11638.2 -239.056 -331.71 -243.176 -13009.3 GPRESSURE: 942700 850.617 -119.373 -191.866 -55.884 543.298 -260.343 -234.928 -266.307 -1136.84 PRESSAVG: 942700 530.309 -129.828 -50.7235 -129.828 618.755 -36.3142 -44.4763 -40.3524 -1172.32 GPRESSAVG: 942700 520.287 -135.346 -38.9501 -139.976 618.591 -30.2489 -41.4335 -34.7193 -1161.48 ENERGY: 942700 6446.4277 12430.5775 5123.7065 262.1130 -113273.4639 1035.1449 1.9135 0.0000 35214.7683 -52758.8125 308.5299 -87973.5808 -52570.1494 310.3786 -11807.1427 85.6914 455422.9543 -7.7509 -7.5354 SMD 942800 -14.4447 -9.4057 -3.85588 0 0 -67.4358 PRESSURE: 942800 -11329.2 29.9264 24.3621 29.9264 -12092.8 -333.671 31.1485 -326.93 -13379.1 GPRESSURE: 942800 662.109 -15.8164 138.334 179.468 242.291 -251.774 114.778 -223.016 -1511.29 PRESSAVG: 942800 660.116 -130.427 37.719 -130.427 517.519 -69.3818 45.5744 -63.8515 -1214.13 GPRESSAVG: 942800 671.589 -132.934 36.2363 -124.248 525.567 -68.5913 46.423 -63.7357 -1221.78 ENERGY: 942800 6469.4644 12304.6483 5094.1080 228.0096 -113377.3667 1025.5979 3.1749 0.0000 35464.0693 -52788.2943 310.7141 -88252.3636 -52598.4427 310.7664 -12267.0258 -202.2964 455037.8749 -12.1638 -8.2079 SMD 942900 -14.7384 -9.66515 -3.63674 0 0 -143.912 PRESSURE: 942900 -11340.1 236.683 -47.2658 236.683 -11983.4 -122.024 -41.9893 -111.555 -13301.5 GPRESSURE: 942900 783.42 -91.5484 100.629 -40.2093 652.709 -203.443 196.635 52.3086 -1331.2 PRESSAVG: 942900 644.75 -44.5801 15.8177 -44.5801 620.778 -6.93962 23.1585 1.42619 -1234.58 GPRESSAVG: 942900 652.285 -27.9704 20.3331 -58.196 609.879 -10.9637 20.8119 -8.79027 -1236.34 ENERGY: 942900 6402.6480 12435.0462 5088.3911 275.5274 -113410.4323 1040.2568 2.8721 0.0000 35287.8408 -52877.8498 309.1701 -88165.6907 -52685.1940 310.4988 -12208.3423 34.9762 454413.8529 10.3171 8.6063 SMD 943000 -14.4735 -9.12496 -3.30813 0 0 -258.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 943000 -11727.3 117.14 -11.5703 117.14 -12220.2 306.463 0.113385 313.177 -13825.2 GPRESSURE: 943000 364.702 -34.6864 347.819 17.3328 383.443 175.934 222.955 192.883 -1423.92 PRESSAVG: 943000 704.759 -38.4013 13.6855 -38.4013 653.69 -118.084 20.0248 -108.473 -1375.43 GPRESSAVG: 943000 702.306 -50.6442 6.87378 -31.3795 658.22 -126.439 20.0044 -91.7207 -1374.43 TIMING: 943000 CPU: 21520.5, 0.0228344/step Wall: 21520.5, 0.0228344/step, 32.076 hours remaining, 176.097656 MB of memory 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 6492.2922 12183.7918 5061.5259 243.5352 -113324.4119 1013.8865 3.3611 0.0000 35433.4414 -52892.5778 310.4458 -88326.0192 -52706.3712 310.4746 -12590.9317 -225.2578 454990.1211 -5.6602 -4.6341 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 -14.3212 -9.51145 -2.94507 0 0 -384.888 PRESSURE: 943100 -11178 353.424 -23.6441 353.424 -12192.6 124.371 -4.13657 131.981 -13689.8 GPRESSURE: 943100 959.353 203.504 101.497 301.069 437.478 -12.9013 115.187 47.4824 -1463.21 PRESSAVG: 943100 668.318 -2.06228 127.062 -2.06228 657.108 8.44735 141.805 17.1664 -1341.86 GPRESSAVG: 943100 658.408 -0.65611 118.828 1.1981 660.626 27.098 153.816 -1.18398 -1344.07 ENERGY: 943100 6521.1913 12309.9537 5036.3421 269.0836 -113382.0940 1243.1302 2.6484 0.0000 35200.8405 -52798.9043 308.4079 -87999.7448 -52611.8709 310.0944 -12353.4616 -22.1250 455324.8066 -5.4769 -8.3463 SMD 943200 -14.4879 -9.22216 -3.75008 0 0 -105.579 PRESSURE: 943200 -12084.9 60.7342 -32.7127 60.7342 -11969.5 -313.583 -15.235 -310.119 -13966.9 GPRESSURE: 943200 397.87 1.4994 90.3785 28.11 643.731 -15.4875 67.3648 -187.586 -1817.73 PRESSAVG: 943200 651.151 51.9177 40.0874 51.9177 760.638 38.0731 59.3105 44.319 -1438.37 GPRESSAVG: 943200 655.833 49.6713 53.6919 53.4628 763.152 38.4355 43.0302 46.8665 -1439.26 ENERGY: 943200 6465.9221 12282.5654 5028.5657 265.9970 -113101.4725 954.8237 1.8138 0.0000 35323.4235 -52778.3613 309.4819 -88101.7848 -52597.3058 309.7750 -12673.7684 -258.7099 455920.7039 -8.8612 -6.7589 SMD 943300 -14.3856 -9.30403 -4.56159 0 -0 175.986 PRESSURE: 943300 -11407.2 81.8658 111.458 81.8658 -11761.4 -243.946 119.434 -240.821 -13414.8 GPRESSURE: 943300 851.181 -125.902 195.985 44.7998 559.783 -270.352 314.249 99.5748 -1436.59 PRESSAVG: 943300 652.372 45.5866 102.437 45.5866 659.857 -75.9529 114.196 -71.0478 -1332.75 GPRESSAVG: 943300 655.182 51.8668 93.52 42.6349 652.89 -82.9603 122.634 -59.9921 -1327.03 ENERGY: 943300 6435.6007 12242.7659 5080.6340 244.3913 -113310.7592 1070.9177 1.0286 0.0000 35447.4919 -52787.9292 310.5689 -88235.4211 -52600.7869 310.4453 -12194.4601 -8.5423 455287.3646 -6.8404 -6.3203 SMD 943400 -14.0564 -9.49719 -4.75112 0 -0 241.481 PRESSURE: 943400 -11079.5 -461.307 102.969 -461.307 -11641.3 -259.396 116.742 -261.014 -12991 GPRESSURE: 943400 815.844 -351.476 66.7247 -160.881 599.016 -60.7798 173.788 -356.879 -1105.68 PRESSAVG: 943400 584.582 -16.5749 29.6107 -16.5749 568.699 -77.208 41.0928 -79.3071 -1203.05 GPRESSAVG: 943400 576.183 -18.7522 30.2846 -13.4183 572.726 -88.1192 45.1617 -70.1764 -1207.55 ENERGY: 943400 6415.5939 12263.2722 5005.2775 249.8229 -113185.3361 1142.7044 1.6082 0.0000 35335.3268 -52771.7301 309.5862 -88107.0569 -52584.5615 310.8236 -11903.9095 103.0595 454661.8184 -16.5904 -19.5458 SMD 943500 -13.4469 -9.69307 -4.14632 0 -0 31.028 PRESSURE: 943500 -11582.8 -281.296 193.778 -281.296 -11669.7 29.789 209.182 30.4375 -13497.8 GPRESSURE: 943500 573.15 -157.658 33.5834 -129.244 907.087 94.8164 -69.2399 81.9881 -1515.13 PRESSAVG: 943500 613.678 15.8727 35.1306 15.8727 618.874 -106.594 51.216 -105.887 -1197.02 GPRESSAVG: 943500 622.05 15.371 34.1152 14.4996 622.956 -94.6405 47.4283 -121.667 -1194.84 ENERGY: 943500 6429.2830 12402.5667 5035.9713 248.1253 -113285.7202 986.2280 1.3195 0.0000 35414.3817 -52767.8446 310.2788 -88182.2264 -52575.7024 309.7253 -12250.0908 -11.6295 454684.3268 11.8439 16.7205 SMD 943600 -13.4936 -9.53843 -3.19939 0 0 -298.275 PRESSURE: 943600 -11018.1 61.0419 52.5089 61.0419 -11717.5 -109.337 60.5222 -111.221 -13185.2 GPRESSURE: 943600 1033.91 1.83234 -135.562 111.554 837.119 -28.0275 22.4919 -6.44198 -1051.36 PRESSAVG: 943600 618.375 22.512 123.727 22.512 625.788 -87.8767 135.993 -87.9255 -1297.25 GPRESSAVG: 943600 616.62 13.7779 117.877 26.9195 622.669 -89.8583 130.789 -88.034 -1294.59 ENERGY: 943600 6404.9359 12456.0038 5066.5086 263.3044 -113541.7717 1316.3308 0.3539 0.0000 35186.2875 -52848.0468 308.2804 -88034.3343 -52660.0500 310.6512 -11973.6193 273.2237 453837.0943 -17.6973 -18.4333 SMD 943700 -14.1609 -9.55485 -3.58911 0 0 -163.236 PRESSURE: 943700 -11504.8 -121.937 228.604 -121.937 -11495.6 -38.8957 233.35 -39.3562 -13952.9 GPRESSURE: 943700 659.63 41.024 101.468 97.6983 816.52 5.4939 49.7082 -199.846 -1662.75 PRESSAVG: 943700 648.141 -15.8508 55.1955 -15.8508 693.022 32.3107 59.7512 30.9191 -1256.78 GPRESSAVG: 943700 649.594 -9.84805 65.1677 -12.7475 689.209 28.3348 61.5702 31.6488 -1254.62 ENERGY: 943700 6483.2690 12356.3553 5063.8072 254.7266 -113477.3896 1184.6999 0.2162 0.0000 35335.0306 -52799.2848 309.5836 -88134.3154 -52615.5869 309.7883 -12317.7649 -62.1992 454223.2884 28.1290 28.0607 SMD 943800 -13.9204 -9.77066 -4.07407 0 -0 4.88774 PRESSURE: 943800 -11007.4 72.0863 357.941 72.0863 -11995.6 -254.291 363.526 -247.463 -13983 GPRESSURE: 943800 1223.37 25.3144 282.279 -81.6325 564.605 -231.312 210.97 -261.388 -1455.65 PRESSAVG: 943800 592.576 -10.3082 106.881 -10.3082 648.697 -7.81436 113.373 -3.94121 -1301.07 GPRESSAVG: 943800 593.267 -5.91018 105.725 -33.1046 652.998 -11.9394 107.672 -0.0716288 -1300.93 ENERGY: 943800 6411.3933 12449.7535 5064.8363 240.5339 -113628.1127 1403.9614 0.8282 0.0000 35399.3466 -52657.4593 310.1471 -88056.8059 -52477.3441 311.1191 -12328.6339 110.7767 453371.3195 -19.9324 -18.2231 SMD 943900 -13.5962 -9.75518 -4.30612 0 -0 85.1522 PRESSURE: 943900 -11622 -151.575 235.695 -151.575 -11373.3 46.9928 238.659 40.0581 -14120.7 GPRESSURE: 943900 856.608 6.67803 241.282 -11.2988 999.765 -66.5535 144.915 48.4864 -1729.77 PRESSAVG: 943900 632.697 -24.1618 71.4092 -24.1618 724.695 -15.2733 74.7662 -14.4169 -1396.9 GPRESSAVG: 943900 627.51 -31.6591 68.9854 -0.28808 723.851 -3.18103 73.6527 -19.7497 -1397.22 ENERGY: 943900 6567.0206 12324.6377 5044.6225 258.0069 -113426.9190 1096.2852 0.5229 0.0000 35416.8608 -52718.9623 310.3005 -88135.8231 -52529.5488 311.6685 -12371.9866 42.2001 453217.9177 -13.1683 -15.2848 SMD 944000 -13.4726 -9.74279 -4.37963 0 -0 110.344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 944000 -11810.7 192.514 -135.432 192.514 -12115.2 -29.2595 -134.347 -35.5395 -13720.5 GPRESSURE: 944000 445.573 35.9526 -101.241 -62.8355 646.502 -26.4731 -176.582 156.719 -1431.9 PRESSAVG: 944000 723.539 105.503 111.056 105.503 627.551 40.0862 110.278 34.5872 -1293.96 GPRESSAVG: 944000 713.788 109.875 119.342 100.389 623.135 29.2541 108.439 47.134 -1288.33 TIMING: 944000 CPU: 21543.3, 0.0228143/step Wall: 21543.3, 0.0228143/step, 32.0415 hours remaining, 176.097656 MB of memory 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 6483.3654 12403.3734 5069.1323 243.4333 -113345.0581 1114.7612 0.8956 0.0000 35273.7730 -52756.3239 309.0469 -88030.0969 -52573.2315 310.6234 -12548.8152 -113.2760 453385.8816 19.0433 16.1976 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 -13.2425 -9.76238 -4.01542 0 0 -16.5284 PRESSURE: 944100 -11429.6 355.503 82.8143 355.503 -11304.1 7.18384 87.5408 3.01908 -13102.8 GPRESSURE: 944100 911.149 112.428 236.23 140.614 676.028 -146.39 111.078 58.7549 -1160.2 PRESSAVG: 944100 605.325 20.1108 79.8176 20.1108 714.291 -157.363 83.9474 -163.642 -1339.25 GPRESSAVG: 944100 609.686 19.4187 76.4683 12.4659 717.978 -147.889 83.1931 -180.992 -1346.82 ENERGY: 944100 6468.5668 12222.3615 5008.5767 262.6161 -113227.3733 1009.7894 0.8492 0.0000 35406.5213 -52848.0923 310.2099 -88254.6136 -52663.7291 310.3964 -11945.4756 142.3260 454784.2033 -6.5437 -6.3850 SMD 944200 -13.3954 -9.68043 -3.65137 0 0 -143.347 PRESSURE: 944200 -11541.7 412.479 104.878 412.479 -10936.6 -272.472 107.359 -268.805 -13271.4 GPRESSURE: 944200 678.156 133.767 -50.5769 97.6868 931.142 -229.752 -235.305 -179.024 -1329.51 PRESSAVG: 944200 592.914 57.7998 233.79 57.7998 711.51 8.8862 238.123 8.77366 -1290.46 GPRESSAVG: 944200 596.236 61.2072 235.296 62.1096 704.712 4.98698 242.184 21.6703 -1284.71 ENERGY: 944200 6518.0185 12451.4826 5049.1552 245.6814 -113539.6754 1296.8332 0.7620 0.0000 35227.5546 -52750.1878 308.6419 -87977.7424 -52567.9506 311.1973 -11916.5377 93.2643 453695.6165 4.6554 5.4126 LDB: ============= START OF LOAD BALANCING ============== 21556.6 LDB: ============== END OF LOAD BALANCING =============== 21556.6 SMD 944300 -13.7114 -9.55022 -3.59354 0 0 -163.784 PRESSURE: 944300 -12098.8 123.158 88.0043 123.158 -11869.6 455.752 91.0069 445.541 -13059.7 GPRESSURE: 944300 336.896 141.003 17.4287 48.6636 271.105 288.956 -82.3712 123.799 -1128.96 PRESSAVG: 944300 639.381 -21.8829 164.589 -21.8829 585.358 -34.7958 167.4 -38.8169 -1218.08 GPRESSAVG: 944300 639.602 -26.2491 157.468 -13.6392 584.777 -36.3603 161.453 -39.0566 -1216.99 ENERGY: 944300 6326.1677 12354.9264 5130.3234 251.2188 -113395.8267 1201.0270 1.4722 0.0000 35360.6522 -52770.0389 309.8080 -88130.6912 -52570.3203 310.4517 -12342.7079 -173.6516 455123.5306 2.2208 2.4623 LDB: ============= START OF LOAD BALANCING ============== 21558.8 LDB: TIME 21558.8 LOAD: AVG 1.56822 MAX 1.60784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28738 LDB: TIME 21558.8 LOAD: AVG 1.56822 MAX 1.60784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28738 LDB: ============== END OF LOAD BALANCING =============== 21558.8 SMD 944400 -14.5372 -9.99806 -3.79071 0 0 -95.6352 PRESSURE: 944400 -11292.3 59.296 270.88 59.296 -11256.2 65.0665 275.03 61.2817 -12805.2 GPRESSURE: 944400 922.63 -45.3623 209.334 46.9206 819.178 -55.5253 168.861 139.297 -693.853 PRESSAVG: 944400 513.445 18.1962 101.725 18.1962 578.388 -31.3626 105.564 -42.9193 -1199.17 GPRESSAVG: 944400 514.565 25.8409 103.624 14.9999 583.114 -21.7129 110.378 -45.6246 -1197.03 ENERGY: 944400 6342.9325 12328.2655 5116.9813 239.1427 -113437.3276 1284.3511 1.4345 0.0000 35274.3377 -52849.8824 309.0518 -88124.2201 -52662.8320 310.4439 -11784.5691 349.3184 454377.8593 -35.7804 -33.1170 SMD 944500 -14.9881 -9.75488 -4.30696 0 -0 83.3625 PRESSURE: 944500 -11736.7 118.411 161.932 118.411 -11478.7 156.773 159.082 155.625 -13104.4 GPRESSURE: 944500 469.501 107.822 16.6892 127.042 622.594 234.49 171.267 152.643 -827.986 PRESSAVG: 944500 630.448 -36.8316 131.052 -36.8316 541.244 24.3867 133.986 23.5417 -1144.94 GPRESSAVG: 944500 634.552 -40.753 133.096 -36.9456 545.912 23.8871 143.422 26.6324 -1150.61 ENERGY: 944500 6426.4859 12409.1934 5067.3132 243.7901 -113655.5853 1307.8222 0.4969 0.0000 35236.2553 -52964.2283 308.7182 -88200.4836 -52782.6510 310.5417 -12106.6010 88.0364 453796.3100 8.9167 9.9530 SMD 944600 -14.5722 -9.80303 -4.51868 0 -0 156.565 PRESSURE: 944600 -11802.6 -136.589 334.749 -136.589 -11995.3 -3.37316 333.408 -4.01692 -13954.6 GPRESSURE: 944600 710.093 15.858 264.119 180.327 603.738 65.4403 145.22 14.6136 -1486.83 PRESSAVG: 944600 625.743 -38.7627 141.896 -38.7627 568.672 -67.1792 138.707 -69.5207 -1228.92 GPRESSAVG: 944600 625.009 -34.8481 136.976 -42.6587 569.569 -73.4502 138.142 -70.31 -1224.18 ENERGY: 944600 6318.4185 12382.4243 5050.3957 245.5221 -113500.2261 1167.2667 0.5402 0.0000 35365.7720 -52969.8866 309.8529 -88335.6586 -52779.9549 310.0314 -12584.1870 -57.6671 454286.8842 -11.5024 -9.8686 SMD 944700 -14.513 -9.77637 -4.11654 0 -0 16.5148 PRESSURE: 944700 -11633.5 -90.3467 14.6676 -90.3467 -11612.9 133.498 14.7537 135.996 -13817.8 GPRESSURE: 944700 835.647 -129.241 37.5989 59.5756 819.05 87.4471 96.7436 3.98066 -1308.28 PRESSAVG: 944700 663.306 -34.3567 112.54 -34.3567 600.22 -11.5419 112.076 -8.89165 -1191.73 GPRESSAVG: 944700 660.703 -33.7787 117.481 -38.6643 606.284 -7.67767 111.195 -9.71517 -1195.82 ENERGY: 944700 6478.4095 12297.7097 5071.2179 239.7237 -113530.8442 1232.4841 1.8521 0.0000 35199.7825 -53009.6646 308.3986 -88209.4472 -52832.9834 309.0456 -12354.7119 115.4741 453199.6487 23.9323 23.7214 SMD 944800 -14.6849 -9.71166 -3.45605 0 0 -213.284 PRESSURE: 944800 -12007.2 -134.448 -52.5506 -134.448 -11963.1 200.999 -51.2364 202.858 -13728.4 GPRESSURE: 944800 515.807 -58.2481 3.32012 2.46249 380.058 10.9293 -105.262 48.9272 -1399.91 PRESSAVG: 944800 688.657 -9.41301 41.7478 -9.41301 682.979 25.021 39.3347 29.9717 -1412.63 GPRESSAVG: 944800 686.586 -10.342 46.1613 -4.95218 680.829 27.4554 30.2807 11.7696 -1421.17 ENERGY: 944800 6369.2925 12190.9782 5037.5043 257.2431 -113557.4226 1099.3177 1.9730 0.0000 35529.1947 -53071.9191 311.2847 -88601.1139 -52884.4515 309.9199 -12566.2239 -168.0137 453415.8301 -13.6641 -17.9179 SMD 944900 -14.3759 -9.41765 -3.44103 0 0 -218.849 PRESSURE: 944900 -11619.3 -99.094 105.398 -99.094 -12186.9 -218.207 108.216 -220.212 -13612.3 GPRESSURE: 944900 579.928 35.7949 87.9899 33.3483 662.071 -318.848 60.8639 -189.383 -1492.46 PRESSAVG: 944900 575.923 -109.465 85.6544 -109.465 656.556 -103.92 88.8799 -102.588 -1285.24 GPRESSAVG: 944900 566.599 -116.695 75.1698 -101.647 657.705 -103.624 99.3063 -96.3303 -1278.43 ENERGY: 944900 6581.8879 12292.3141 5041.5350 259.8021 -113511.9296 1178.3425 0.9758 0.0000 35046.8521 -53110.2201 307.0587 -88157.0722 -52927.5284 308.6117 -12472.8626 -83.4866 453994.3557 -17.5857 -18.0426 SMD 945000 -13.8049 -9.66282 -4.09455 0 -0 7.83446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 945000 -10864.7 -268.514 -283.229 -268.514 -11167.9 381.863 -290.136 378.631 -12873.9 GPRESSURE: 945000 1137.75 -210.983 -350.813 -226.158 1163.87 -9.16525 -256.269 235.056 -706.082 PRESSAVG: 945000 520.013 -51.8711 77.0311 -51.8711 722.419 56.6682 74.695 51.2582 -1235.51 GPRESSAVG: 945000 529.404 -52.5139 82.3485 -63.1323 714.949 51.0799 66.8096 71.768 -1238.13 TIMING: 945000 CPU: 21566.2, 0.0228849/step Wall: 21566.2, 0.0228849/step, 32.1343 hours remaining, 176.097656 MB of memory 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 6363.9699 12294.2825 5088.3128 268.1188 -113596.7077 1243.5011 1.7766 0.0000 35290.0446 -53046.7014 309.1894 -88336.7460 -52862.4170 309.0795 -11635.4798 531.8434 454123.2504 2.3059 2.0755 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 -13.4219 -9.68506 -4.28493 0 -0 73.6227 PRESSURE: 945100 -11601.3 -308.084 -74.1376 -308.084 -10873.9 495.96 -72.8616 495.724 -13735.7 GPRESSURE: 945100 427.623 -105.968 -40.699 -114.241 1074.8 225.991 -121.225 254.987 -1417 PRESSAVG: 945100 573.2 -75.0471 55.4923 -75.0471 815.49 94.9102 52.6091 93.6641 -1373.97 GPRESSAVG: 945100 570.873 -78.5681 61.9345 -69.9832 809.121 87.5567 53.1194 84.4693 -1376.02 ENERGY: 945100 6438.0361 12274.1871 5050.2253 273.4155 -113463.2419 1124.7285 1.5898 0.0000 35265.8046 -53035.2551 308.9770 -88301.0597 -52850.8190 308.9408 -12070.2825 28.4734 454168.1842 4.9062 1.3249 SMD 945200 -13.7815 -9.59192 -4.20375 0 -0 45.0737 PRESSURE: 945200 -11524.3 -245.949 -620.987 -245.949 -11797.5 177.677 -618.371 182.599 -13996.3 GPRESSURE: 945200 641.432 -164.804 -51.8949 -276.657 423.88 -18.8554 -335.858 108.268 -1455.78 PRESSAVG: 945200 544.63 -94.7616 -45.8831 -94.7616 878.209 15.5663 -44.2991 15.8874 -1501.76 GPRESSAVG: 945200 546.912 -88.3105 -50.9706 -92.6574 886.263 20.4359 -27.7577 13.5741 -1499.41 ENERGY: 945200 6401.8479 12351.8453 5069.5178 252.8183 -113533.6802 1198.3630 1.2793 0.0000 35216.8461 -53041.1624 308.5481 -88258.0085 -52851.2476 309.9509 -12439.4007 -130.1557 455073.2832 -26.3063 -22.0790 SMD 945300 -14.456 -9.23826 -3.89742 0 0 -61.6896 PRESSURE: 945300 -11625.5 291.842 -160.129 291.842 -11116.3 202.913 -157.123 213.71 -14023.3 GPRESSURE: 945300 1008.99 -131.643 221.795 45.9089 1038.7 18.8887 138.164 317.565 -1321.84 PRESSAVG: 945300 671.322 -81.1137 -24.0021 -81.1137 798.544 45.0633 -21.6475 49.1614 -1455.77 GPRESSAVG: 945300 680.319 -75.8946 -17.0501 -84.3973 803.316 47.4896 -37.1313 46.076 -1451.33 ENERGY: 945300 6410.3854 12310.3207 5041.2132 244.3660 -113926.1291 1506.6590 1.4873 0.0000 35320.7184 -53090.9793 309.4582 -88411.6977 -52902.6955 309.2697 -12255.0272 241.9529 454986.1107 4.6995 10.7688 SMD 945400 -14.7956 -9.06171 -3.61782 0 0 -159.168 PRESSURE: 945400 -11684.7 67.6057 -67.6671 67.6057 -10934.7 38.8987 -65.131 47.857 -14325.6 GPRESSURE: 945400 650.66 -31.4967 -20.9958 -57.5841 774.554 -168.577 54.1996 0.950594 -1866.15 PRESSAVG: 945400 732.351 -131.062 86.1501 -131.062 770.401 -93.9328 91.0198 -81.1191 -1450.44 GPRESSAVG: 945400 726.196 -134.118 75.9701 -132.624 752.173 -98.5357 93.6179 -69.8971 -1450.92 ENERGY: 945400 6472.3809 12376.5265 5060.5202 245.5188 -113721.0512 1401.3001 0.6251 0.0000 35191.0923 -52973.0873 308.3225 -88164.1796 -52786.2582 309.4497 -12315.0239 -146.9784 454621.0887 17.4384 9.1504 SMD 945500 -14.6461 -9.44821 -3.82618 0 0 -87.135 PRESSURE: 945500 -11047.8 -463.747 -302.187 -463.747 -10318.5 78.1223 -309.916 77.0686 -13000.6 GPRESSURE: 945500 1269.27 -324.41 107.043 -338.986 1502.33 69.5789 -59.6221 -79.888 -706.329 PRESSAVG: 945500 801.59 -220.276 138.32 -220.276 647.469 -10.403 136.229 -6.60882 -1419.27 GPRESSAVG: 945500 798.515 -208.479 136.287 -212.222 650.335 -8.67811 140.545 -12.8936 -1418.26 ENERGY: 945500 6389.7152 12256.0862 5138.7310 263.6129 -113626.0517 1435.9473 1.5064 0.0000 35312.1837 -52828.2690 309.3834 -88140.4526 -52640.6422 309.5071 -11455.6696 688.4231 454657.2080 9.9299 10.1982 SMD 945600 -14.5087 -9.51638 -4.32576 0 -0 86.0703 PRESSURE: 945600 -11970.3 -210.491 110.547 -210.491 -11500.5 -367.865 108.865 -376.191 -13930.3 GPRESSURE: 945600 462.121 -250.146 198.425 -261.582 497.304 -275.231 51.0005 -381.11 -1871.87 PRESSAVG: 945600 649.318 -301.803 65.0172 -301.803 657.661 35.0248 61.2253 31.3992 -1346.98 GPRESSAVG: 945600 640.028 -313.787 68.8548 -300.41 671.069 39.9917 59.8791 29.1118 -1346.07 ENERGY: 945600 6390.9207 12251.3854 5084.3046 245.5102 -113385.6403 1121.8910 1.1583 0.0000 35428.2511 -52862.2188 310.4003 -88290.4700 -52676.9380 310.4397 -12467.0372 -304.1470 455694.7415 -13.3323 -11.6589 SMD 945700 -14.7037 -9.37936 -4.4771 0 -0 138.299 PRESSURE: 945700 -11367.7 -286.282 207.383 -286.282 -10843.1 70.5465 203.662 63.382 -13481.8 GPRESSURE: 945700 1103.64 -308.912 22.5021 -253.71 1251.2 94.5783 157.985 37.4802 -1139.09 PRESSAVG: 945700 706.318 -156.494 160.383 -156.494 774.4 -52.9556 158.322 -63.7251 -1474.99 GPRESSAVG: 945700 712.149 -156.175 152.525 -159.178 772.443 -46.8948 149.12 -72.6845 -1473.92 ENERGY: 945700 6399.3426 12334.6797 5035.0358 243.5301 -113533.7258 1337.1689 0.9948 0.0000 35339.0704 -52843.9035 309.6190 -88182.9739 -52652.3091 310.1051 -11897.5328 405.2473 455156.7724 1.9078 3.5583 SMD 945800 -14.8671 -9.45189 -3.79546 0 0 -98.8488 PRESSURE: 945800 -11838.3 -4.89286 -64.9939 -4.89286 -11812.1 144.506 -66.26 144.991 -14076.1 GPRESSURE: 945800 452.214 18.8874 -87.0332 -8.29488 626.462 -33.9971 -131.398 49.5463 -1608.62 PRESSAVG: 945800 581.372 -103.529 67.0597 -103.529 817.363 65.9047 61.5838 65.1573 -1268.21 GPRESSAVG: 945800 578.445 -98.4732 74.6534 -111.201 818.112 57.4171 64.5789 75.7081 -1265.42 ENERGY: 945800 6449.9839 12267.7856 5033.4847 235.3473 -113526.1033 1121.5633 0.5505 0.0000 35522.6307 -52894.7572 311.2272 -88417.3880 -52701.2424 310.1977 -12575.5035 -176.6469 455023.4914 43.5079 43.7112 SMD 945900 -14.2307 -9.80008 -3.20323 0 0 -304.932 PRESSURE: 945900 -11617.9 -178.697 381.021 -178.697 -11305.1 172.691 390.434 172.266 -12548.8 GPRESSURE: 945900 694.5 38.6194 91.6065 -76.8664 945.406 -155.491 133.36 83.4205 -453.141 PRESSAVG: 945900 539.114 -112.8 110.383 -112.8 789.571 40.9032 114.306 41.1265 -1390.95 GPRESSAVG: 945900 544.675 -109.647 112.748 -108.94 787.148 36.7751 122.853 44.6586 -1388.9 ENERGY: 945900 6374.6961 12266.0455 5029.1594 244.5579 -113348.8845 1301.6741 1.8660 0.0000 35244.9667 -52885.9188 308.7945 -88130.8855 -52699.7893 309.9710 -11823.9256 395.5883 454971.1716 -20.7552 -19.0260 SMD 946000 -14.0962 -9.45436 -3.68169 0 0 -139.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 946000 -12022.7 109.192 -24.2018 109.192 -11522.9 -82.0914 -19.6497 -88.1123 -13572.7 GPRESSURE: 946000 408.119 162.112 97.8289 65.5429 867.825 -122.522 -99.4273 -93.8942 -1178.89 PRESSAVG: 946000 558.267 -70.3243 76.1686 -70.3243 679.231 -36.0223 86.3246 -40.2258 -1250.62 GPRESSAVG: 946000 556.908 -81.3642 73.4862 -67.2582 675.968 -38.4267 87.3661 -41.4078 -1257.23 TIMING: 946000 CPU: 21589.1, 0.022886/step Wall: 21589.1, 0.022886/step, 32.1293 hours remaining, 176.097656 MB of memory 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 6439.7079 12288.3669 5049.4035 238.4775 -113321.3278 1132.1637 1.3438 0.0000 35277.8406 -52894.0239 309.0825 -88171.8646 -52708.3503 309.3246 -12372.7573 32.3507 455412.0811 -4.3734 -8.1167 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 -14.3335 -9.55085 -4.28191 0 -0 69.1003 PRESSURE: 946100 -12203.3 -258.775 197.735 -258.775 -11711.7 -249.92 201.048 -255.521 -14103.9 GPRESSURE: 946100 140.663 -133.808 258.612 -187.503 637.914 -297.635 315.131 -146.266 -1877.55 PRESSAVG: 946100 640.583 -48.7545 174.808 -48.7545 706.47 -96.9966 176.628 -102.776 -1245.23 GPRESSAVG: 946100 642.712 -51.8198 179.679 -49.8298 710.163 -91.8078 169.706 -105.057 -1250.04 ENERGY: 946100 6524.9345 12328.9086 5038.3687 249.4751 -113440.8401 1092.4082 0.2640 0.0000 35328.7928 -52877.6881 309.5289 -88206.4809 -52686.9899 310.3306 -12672.9782 -366.3227 455616.8414 33.9404 34.2770 SMD 946200 -14.6906 -9.32362 -4.28965 0 -0 71.4415 PRESSURE: 946200 -11650.3 -69.515 -12.6656 -69.515 -11318.1 -384.794 -9.19172 -384.578 -13033.2 GPRESSURE: 946200 704.192 -26.5015 121.781 -24.0074 1150.18 -306.653 2.30135 -330.765 -988.873 PRESSAVG: 946200 501.953 -37.8829 29.7942 -37.8829 662.772 -69.6011 33.0694 -73.7184 -1280.15 GPRESSAVG: 946200 497.42 -32.7444 25.1667 -24.6791 661.47 -69.3279 44.9445 -71.8737 -1281.98 ENERGY: 946200 6434.5072 12404.0425 5071.3420 239.4072 -113611.8780 1230.9516 0.2281 0.0000 35244.4603 -52986.9392 308.7900 -88231.3995 -52797.9967 309.8394 -12000.5165 288.4986 454306.1238 -38.4767 -41.0290 SMD 946300 -14.4157 -9.55087 -3.97244 0 0 -39.1041 PRESSURE: 946300 -11433.7 -202.449 100.717 -202.449 -11343 93.4364 106.541 101.409 -13342.4 GPRESSURE: 946300 612.282 -76.1325 -12.4091 -103.259 779.779 -157.984 -32.9188 43.4589 -1422.91 PRESSAVG: 946300 395.92 -28.597 84.7267 -28.597 686.529 -30.9247 89.2971 -26.0919 -1068.92 GPRESSAVG: 946300 396.319 -24.0467 82.3926 -42.2192 677.752 -37.7154 86.2335 -29.5917 -1068.23 ENERGY: 946300 6443.7468 12356.9076 5087.7220 240.0913 -113106.2520 832.9620 1.0118 0.0000 35251.2119 -52892.5986 308.8492 -88143.8106 -52704.1965 310.1942 -12039.7003 -10.2822 455171.5285 4.5080 1.9473 SMD 946400 -14.1208 -9.77695 -3.73451 0 0 -122.105 PRESSURE: 946400 -11570.8 -249.046 445.909 -249.046 -11499.9 -182.003 444.722 -183.281 -14122.9 GPRESSURE: 946400 539.4 -88.0674 241.55 54.2586 522.436 -369.422 343.612 -98.1306 -1962.36 PRESSAVG: 946400 517.21 4.60216 154.791 4.60216 733.961 -92.5698 156.864 -89.0315 -1286.8 GPRESSAVG: 946400 514.111 3.42254 160.318 -0.088585 742.462 -90.6272 140.436 -81.2217 -1284.25 ENERGY: 946400 6472.8892 12272.0649 5096.4392 257.4093 -113101.3528 946.6065 0.1323 0.0000 35159.5643 -52896.2471 308.0462 -88055.8114 -52706.8983 309.3925 -12397.8678 -300.1733 455293.8283 -11.8746 -9.2272 SMD 946500 -14.3687 -9.99332 -4.08882 0 -0 0.632993 PRESSURE: 946500 -11672.7 49.8093 236.416 49.8093 -11907.4 -71.326 239.839 -76.2706 -13513.4 GPRESSURE: 946500 461.846 -73.8541 406.37 3.76035 205.98 -142.697 278.615 -3.68583 -1343.9 PRESSAVG: 946500 462.4 45.1848 162.332 45.1848 661.858 -135.323 163.263 -137.679 -1117.42 GPRESSAVG: 946500 465.998 48.345 154.341 41.4356 662.504 -128.72 175.592 -141.614 -1113.69 ENERGY: 946500 6500.5022 12127.9107 5067.7731 233.9508 -113109.6243 923.5600 0.1484 0.0000 35339.8185 -52915.9607 309.6255 -88255.7792 -52733.2778 309.6890 -12364.5119 -225.3586 455232.4389 2.2785 4.9366 SMD 946600 -14.702 -9.59117 -4.51194 0 -0 147.276 PRESSURE: 946600 -12054.7 216.169 283.775 216.169 -11875.2 -126.373 286.194 -129.268 -13790.2 GPRESSURE: 946600 48.5437 -2.76973 295.848 138.483 113.189 -46.1205 119.356 -11.6485 -1780.27 PRESSAVG: 946600 572.689 -39.0739 154.578 -39.0739 643.606 -95.3173 158.144 -100.459 -1285.04 GPRESSAVG: 946600 578.65 -45.957 162.567 -31.0994 644.765 -104.161 152.891 -97.2607 -1292.92 ENERGY: 946600 6490.0370 12306.0777 5065.2245 249.8132 -113077.1422 835.3914 0.8801 0.0000 35257.4102 -52872.3081 308.9035 -88129.7183 -52684.9992 310.0179 -12573.3911 -539.5135 454854.9345 -22.9140 -23.1699 SMD 946700 -14.8957 -9.79355 -4.2581 0 -0 58.7456 PRESSURE: 946700 -11406.4 -49.6615 150.26 -49.6615 -11614 -332.581 156.596 -336.978 -13299.5 GPRESSURE: 946700 816.225 -137.02 192.447 -244.848 634.693 -249.34 162.818 -270.863 -1381.15 PRESSAVG: 946700 586.083 -7.55706 173.086 -7.55706 660.799 -168.849 176.576 -174.673 -1220.1 GPRESSAVG: 946700 582.159 1.77539 181.149 -6.77365 667.983 -162.765 184.076 -184.049 -1214.65 ENERGY: 946700 6425.9707 12281.8565 5002.4682 255.4272 -112980.1051 888.8615 0.6382 0.0000 35232.5925 -52892.2904 308.6861 -88124.8828 -52702.2214 309.5303 -12106.6166 23.2556 453831.5158 8.9275 11.8299 SMD 946800 -15.0018 -9.5211 -3.84031 0 0 -86.7395 PRESSURE: 946800 -11524.1 184.82 194.632 184.82 -11612.9 -252.609 202.799 -267.046 -13677.3 GPRESSURE: 946800 538.621 72.3276 418.5 -40.3449 732.691 -117.451 229.692 -300.32 -1431.06 PRESSAVG: 946800 661.083 -63.1118 154.149 -63.1118 655.344 -183.461 161.647 -196.873 -1316.42 GPRESSAVG: 946800 659.542 -64.3463 148.635 -68.4983 656.021 -189.841 161.936 -198.062 -1320.11 ENERGY: 946800 6555.8885 12262.1496 5036.6286 242.0360 -113195.3648 1026.6887 1.1140 0.0000 35165.0596 -52905.7998 308.0944 -88070.8594 -52724.7138 309.4382 -12271.4238 -53.2506 453727.9762 0.0013 -1.5161 SMD 946900 -15.1993 -9.75503 -3.80414 0 0 -99.6538 PRESSURE: 946900 -11794.6 -130.377 101.052 -130.377 -11616.4 -174.371 109.899 -194.903 -13005.4 GPRESSURE: 946900 664.082 -193.872 176.393 -143.812 764.352 -130.245 274.657 -170.992 -909.093 PRESSAVG: 946900 550.146 -88.9182 108.422 -88.9182 551.316 -150.718 116.323 -167.031 -1157.83 GPRESSAVG: 946900 551.659 -93.555 99.5212 -82.161 543.625 -154.895 113.306 -160.775 -1156.91 ENERGY: 946900 6410.4965 12218.0576 5037.1104 242.2404 -113177.7431 1169.2069 1.2404 0.0000 35272.5983 -52826.7926 309.0366 -88099.3909 -52637.3040 309.0980 -12138.8009 173.1136 453930.7322 -18.7910 -20.5422 SMD 947000 -14.6381 -9.44957 -4.24081 0 -0 51.6942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 947000 -11735.1 17.8437 396.517 17.8437 -11558.7 -233.509 401.25 -252.391 -12969.1 GPRESSURE: 947000 642.571 -31.8037 363.176 65.2863 616.457 45.2302 91.8252 -128.655 -761.106 PRESSAVG: 947000 548.365 -60.558 51.1647 -60.558 666.455 -106.307 58.9937 -128.738 -1226.31 GPRESSAVG: 947000 542.807 -54.9821 53.6659 -64.4149 667.609 -96.0525 50.6627 -120.396 -1220.27 TIMING: 947000 CPU: 21611.9, 0.0228538/step Wall: 21611.9, 0.0228538/step, 32.0778 hours remaining, 176.097656 MB of memory 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 6496.0344 12300.3783 5101.8449 239.6564 -113357.0900 1215.8664 1.3059 0.0000 35245.6403 -52756.3634 308.8004 -88002.0037 -52572.3003 310.6352 -12087.6099 165.9739 453555.9091 -3.8306 -3.2852 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 -14.1653 -9.85194 -4.08678 0 0 -2.16122 PRESSURE: 947100 -11465.6 -266.759 306.734 -266.759 -12242.5 -86.641 310.404 -91.7274 -13523 GPRESSURE: 947100 364.533 -36.7358 225.775 -156.847 80.6612 -39.393 167.71 -9.36484 -1389.13 PRESSAVG: 947100 610.347 -202.325 220.054 -202.325 700.793 -134.357 222.828 -146.25 -1219.92 GPRESSAVG: 947100 608.272 -197.221 221.166 -195.305 700.802 -136.986 227.579 -159.094 -1229.19 ENERGY: 947100 6536.4052 12280.0989 5042.2295 264.1739 -113112.5753 969.9696 0.6718 0.0000 35286.1875 -52732.8389 309.1556 -88019.0264 -52555.2533 310.5624 -12410.3657 -314.6438 455435.6508 30.4079 26.6286 SMD 947200 -13.9906 -9.82731 -3.71094 0 0 -133.072 PRESSURE: 947200 -11612.5 -221.319 176.308 -221.319 -11741.2 -634.454 185.013 -639.816 -13396.9 GPRESSURE: 947200 280.66 30.2402 -48.9889 22.1477 444.902 -377.064 133.323 -395.232 -1355.63 PRESSAVG: 947200 522.056 -159.289 148.749 -159.289 681.235 -195.657 154.229 -197.562 -1313.74 GPRESSAVG: 947200 524.328 -177.298 140.727 -155.118 672.68 -183.462 169.958 -190.05 -1307.62 ENERGY: 947200 6546.3663 12173.2881 5000.7782 243.7106 -113022.8708 971.8472 0.4033 0.0000 35288.9158 -52797.5612 309.1795 -88086.4770 -52606.5059 309.4703 -12250.1711 -210.0223 455657.1487 -36.8174 -36.8710 SMD 947300 -14.3074 -9.21361 -3.41257 0 0 -237.073 PRESSURE: 947300 -11125.2 -285.138 660.065 -285.138 -11278.9 -705.665 665.247 -712.563 -13274.2 GPRESSURE: 947300 705.135 -270.396 478.392 -230.593 979.253 -421.554 436.183 -395.905 -1208.47 PRESSAVG: 947300 616.946 -66.908 194.479 -66.908 707.667 -158.359 199.391 -163.941 -1264.23 GPRESSAVG: 947300 625.416 -53.6061 205.142 -79.833 717.513 -161.584 195.331 -164.976 -1272.74 ENERGY: 947300 6479.9050 12202.7499 5024.8388 236.4337 -113306.9659 1175.3402 0.6078 0.0000 35454.5699 -52732.5206 310.6309 -88187.0905 -52549.3156 309.6614 -11892.7456 158.6397 454956.8751 20.1288 23.3958 SMD 947400 -14.7721 -9.28546 -3.30226 0 0 -275.741 PRESSURE: 947400 -12030.6 -218.843 169.655 -218.843 -11121.6 -245.926 175.763 -258.233 -13218.7 GPRESSURE: 947400 237.073 -272.829 129.946 -200.304 920.073 -113.501 236.197 -34.9962 -1006.84 PRESSAVG: 947400 569.458 -93.6229 201.635 -93.6229 783.471 -204.768 205.824 -215.803 -1395.1 GPRESSAVG: 947400 563.165 -101.242 209.71 -83.0636 781.227 -210.424 194.014 -209.88 -1389.2 ENERGY: 947400 6485.1477 12278.9390 5038.2898 243.6701 -113310.8571 1215.6159 0.7627 0.0000 35288.2692 -52760.1627 309.1739 -88048.4320 -52575.7276 310.4198 -12123.6260 50.1010 454680.9875 -14.0554 -14.9357 SMD 947500 -14.8503 -9.32829 -3.60149 0 0 -172.139 PRESSURE: 947500 -11718.9 -25.6696 112.892 -25.6696 -10726.2 -256.201 118.413 -261.652 -13183.8 GPRESSURE: 947500 608.033 -29.2178 175.593 -199.458 949.322 -427.603 190.129 -205.266 -1060.89 PRESSAVG: 947500 493.831 -42.0237 156.842 -42.0237 785.164 -147.64 163.102 -158.373 -1296.7 GPRESSAVG: 947500 504.449 -42.7252 152.188 -54.4217 780.971 -145.619 165.856 -157.714 -1297.47 ENERGY: 947500 6371.2233 12253.3207 5075.6757 224.9503 -113447.4560 1277.5789 0.3550 0.0000 35494.9773 -52749.3748 310.9849 -88244.3521 -52560.3502 310.1441 -11876.3034 165.4899 454647.8748 -5.9001 -4.0160 SMD 947600 -14.6119 -9.7192 -4.07886 0 0 -6.6498 PRESSURE: 947600 -11563.4 -151.843 169.462 -151.843 -11297.9 -6.13444 169.911 -14.2439 -12783.7 GPRESSURE: 947600 941.385 -26.443 99.3466 -123.304 1128.52 188.602 223.913 -60.7908 -834.001 PRESSAVG: 947600 516.015 -93.5165 -9.97676 -93.5165 640.524 -57.6658 -7.00462 -61.2701 -1243.68 GPRESSAVG: 947600 516.901 -99.6894 -17.9873 -83.1733 651.158 -62.7292 0.0331773 -71.577 -1235.81 ENERGY: 947600 6494.7508 12170.6350 5037.4914 242.7520 -113529.7803 1300.7630 0.4169 0.0000 35524.0025 -52758.9688 311.2392 -88282.9713 -52570.7764 310.9565 -11881.6507 411.9670 454047.8252 -29.0461 -22.5825 SMD 947700 -14.2342 -9.88892 -4.07664 0 0 -7.76789 PRESSURE: 947700 -11619.4 30.3683 -58.9778 30.3683 -11588.8 -204.491 -52.7665 -211.875 -13361.7 GPRESSURE: 947700 943.383 4.50217 -140.68 9.23613 773.002 -226.379 -137.536 -60.6585 -1099.05 PRESSAVG: 947700 570.056 -129.891 61.7371 -129.891 767.176 -77.7303 64.8358 -85.4003 -1329.18 GPRESSAVG: 947700 566.56 -119.286 71.1293 -129.692 755.679 -67.6312 51.471 -87.3254 -1327.65 ENERGY: 947700 6462.8897 12257.9256 5035.4100 247.8539 -113618.4033 1403.2222 0.8334 0.0000 35479.9785 -52730.2899 310.8535 -88210.2684 -52541.2812 310.9871 -12189.9748 205.7799 454218.0015 2.6827 -1.8031 SMD 947800 -14.0987 -9.77754 -4.09401 0 0 -2.08042 PRESSURE: 947800 -11978.4 -75.4583 -11.8712 -75.4583 -11531 -352.1 -12.6598 -353.561 -13651.6 GPRESSURE: 947800 563.486 -77.8459 -78.5201 -245.652 567.924 -315.095 -33.9836 -112.162 -1434.99 PRESSAVG: 947800 612.908 6.59854 30.2817 6.59854 772.988 -108.384 32.1626 -115.109 -1424.3 GPRESSAVG: 947800 618.8 5.26053 18.4089 3.98254 775.75 -109.77 50.9426 -112.883 -1431.8 ENERGY: 947800 6461.1899 12243.5436 5084.4127 237.9665 -113165.6402 984.4156 0.6542 0.0000 35386.2043 -52767.2534 310.0319 -88153.4577 -52566.5764 311.3030 -12386.9780 -101.1935 456095.9995 -12.8025 -12.4182 SMD 947900 -14.2198 -9.7026 -3.88959 0 0 -73.4413 PRESSURE: 947900 -12301.3 -242.183 214.178 -242.183 -11662.7 125.468 221.466 128.559 -14124.9 GPRESSURE: 947900 151.164 -120.557 178.668 -276.427 314.626 6.9664 -75.0367 154.159 -1768.83 PRESSAVG: 947900 546.459 29.2667 124.092 29.2667 860.365 -41.7783 127.368 -41.7696 -1291.27 GPRESSAVG: 947900 541.01 8.14809 128.106 28.924 856.818 -59.2575 122.029 -28.1514 -1290.14 ENERGY: 947900 6564.0783 12246.6638 5000.2468 235.1079 -113167.4390 1022.1930 0.6184 0.0000 35330.0638 -52768.4671 309.5400 -88098.5309 -52582.2207 310.5630 -12696.3024 -434.3482 456209.9100 38.5186 35.8944 SMD 948000 -14.6458 -9.50461 -3.7944 0 0 -106.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 948000 -11708.8 95.8773 -196.803 95.8773 -10833.8 150.306 -190.558 140.901 -13814.6 GPRESSURE: 948000 720.451 130.044 -207.253 2.5916 930.155 51.9245 -188.054 47.0839 -1372.44 PRESSAVG: 948000 606.177 -43.2648 63.6226 -43.2648 729.644 -110.031 68.6112 -111.952 -1391.48 GPRESSAVG: 948000 603.276 -32.9928 69.0621 -46.2617 723.619 -98.141 58.6932 -122.11 -1393.54 TIMING: 948000 CPU: 21634.7, 0.022796/step Wall: 21634.7, 0.022796/step, 31.9903 hours remaining, 176.097656 MB of memory 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 6435.8110 12278.1736 5026.8938 230.9745 -113180.3282 1063.4633 0.6319 0.0000 35324.7025 -52819.6777 309.4931 -88144.3801 -52635.9547 309.9660 -12119.0606 92.7216 454307.7736 -18.5535 -22.2132 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 -14.5423 -9.49611 -3.7014 0 0 -139.515 PRESSURE: 948100 -11341.6 644.156 243.697 644.156 -11182.4 -431.928 251.802 -454.186 -13474.8 GPRESSURE: 948100 588.169 363.548 286.422 134.606 608.21 -314.987 78.3422 -213.636 -1444.71 PRESSAVG: 948100 590.207 -19.9576 46.6825 -19.9576 884.733 -175.588 53.4037 -192.204 -1427.34 GPRESSAVG: 948100 586.051 -19.4121 46.2087 -27.3621 894.438 -177.695 43.0899 -178.259 -1432.5 ENERGY: 948100 6446.8720 12217.2539 5059.2263 262.9041 -113410.5637 1148.8778 1.9238 0.0000 35421.8646 -52851.6411 310.3443 -88273.5058 -52662.5661 310.1167 -11999.6458 -82.7757 454382.8343 15.8655 15.9960 SMD 948200 -14.2741 -9.59166 -3.74543 0 0 -124.566 PRESSURE: 948200 -11530.5 367.922 155.755 367.922 -11732 -415.015 161.001 -430.414 -13475.1 GPRESSURE: 948200 400.019 84.6276 256.465 179.55 446.948 -174.703 216.47 -141.874 -1533.21 PRESSAVG: 948200 654.601 65.5374 166.451 65.5374 758.154 -115.595 173.972 -134.522 -1378.69 GPRESSAVG: 948200 652.399 68.571 158.162 72.0167 768.983 -112.483 184.226 -138.404 -1373.31 ENERGY: 948200 6388.8593 12161.9679 5045.9850 245.1331 -113510.5372 1210.3603 0.7171 0.0000 35520.9663 -52936.5483 311.2126 -88457.5146 -52746.3512 311.1549 -12245.8530 -228.7462 454780.7017 11.3552 16.0225 LDB: ============= START OF LOAD BALANCING ============== 21648 LDB: ============== END OF LOAD BALANCING =============== 21648 SMD 948300 -14.4951 -9.75906 -3.97674 0 0 -44.5572 PRESSURE: 948300 -11451.6 278.204 131.878 278.204 -11344.3 -653.379 125.422 -652.397 -13245.6 GPRESSURE: 948300 499.155 57.589 184.242 143.705 933.113 -393.094 106.361 -268.893 -1354 PRESSAVG: 948300 665.116 35.7773 126.671 35.7773 676.332 -161.29 125.797 -171.639 -1323.64 GPRESSAVG: 948300 675.061 52.2853 134.281 33.1338 656.3 -165.397 137.94 -172.571 -1317.97 ENERGY: 948300 6291.2037 12280.0212 5034.6935 252.8560 -113346.3221 1181.2707 1.0639 0.0000 35367.5947 -52937.6185 309.8689 -88305.2132 -52748.9118 309.8420 -12013.8191 26.0881 455233.8752 5.9375 4.4642 LDB: ============= START OF LOAD BALANCING ============== 21650.3 LDB: TIME 21650.3 LOAD: AVG 1.56933 MAX 1.61105 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28837 LDB: TIME 21650.3 LOAD: AVG 1.56933 MAX 1.61105 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28837 LDB: ============== END OF LOAD BALANCING =============== 21650.3 SMD 948400 -14.787 -9.65985 -4.08343 0 0 -7.84215 PRESSURE: 948400 -11437.8 69.9359 195.828 69.9359 -11225.5 -257.8 185.253 -253.404 -13122 GPRESSURE: 948400 531.03 -8.53157 45.2082 -105.892 976.523 -18.8321 -93.4997 -230.319 -1044.31 PRESSAVG: 948400 517.616 71.6735 129.374 71.6735 703.315 -248.202 118.579 -244.289 -1199.52 GPRESSAVG: 948400 513.418 61.917 125.335 82.1933 717.509 -247.794 107.783 -258.711 -1202.99 ENERGY: 948400 6427.7258 12219.2166 5006.0234 264.8753 -113000.0011 982.5055 0.6148 0.0000 35147.0116 -52952.0279 307.9363 -88099.0396 -52769.6872 309.5836 -11928.4559 154.4145 455801.7733 7.1385 9.3106 SMD 948500 -14.4919 -9.96051 -3.76228 0 0 -119.754 PRESSURE: 948500 -11897.9 -51.3071 422.321 -51.3071 -11938.7 -308.771 418.518 -303.863 -14005.8 GPRESSURE: 948500 458.316 43.4996 239.363 80.6046 652.564 -76.7217 169.199 -206.176 -1415.49 PRESSAVG: 948500 466.561 55.4345 101.699 55.4345 753.975 -131.399 92.9161 -123.067 -1185.78 GPRESSAVG: 948500 466.473 48.7997 102.874 44.9735 759.256 -126.636 95.1219 -112.32 -1192.67 ENERGY: 948500 6457.7491 12155.9854 5012.6546 238.3893 -113331.1294 1267.9835 0.1599 0.0000 35275.8488 -52922.3588 309.0650 -88198.2076 -52733.8433 308.7740 -12614.1525 -101.5374 455192.8080 11.5866 11.0184 SMD 948600 -14.2355 -9.5052 -3.74635 0 0 -125.635 PRESSURE: 948600 -11558.6 -286.221 85.3425 -286.221 -11060 -186.132 84.2461 -189.075 -14063.3 GPRESSURE: 948600 661.607 -197.42 19.4 -177.338 1136.49 -173.962 137.214 -166.825 -1508.47 PRESSAVG: 948600 577.762 -20.0107 187.299 -20.0107 773.804 -61.1689 185.269 -62.8688 -1293.13 GPRESSAVG: 948600 576.048 -10.9108 189.258 -22.8818 758.966 -62.6977 175.792 -72.5647 -1286.81 ENERGY: 948600 6412.3729 12402.6085 5068.4079 259.7070 -113472.6023 1117.8876 0.2436 0.0000 35384.2834 -52827.0914 310.0151 -88211.3748 -52643.1135 310.1221 -12227.3250 96.5425 455068.7760 19.4783 16.0689 SMD 948700 -13.8078 -9.57933 -3.83488 0 0 -95.2282 PRESSURE: 948700 -11455.3 -179.476 -122.468 -179.476 -11820.9 -130.247 -117.744 -134.917 -13436.5 GPRESSURE: 948700 738.905 -82.3613 -131.858 -76.731 711.92 -72.2071 45.6069 -305.632 -1039.02 PRESSAVG: 948700 720.082 -16.2402 130.311 -16.2402 734.091 -98.3118 132.977 -104.172 -1420.26 GPRESSAVG: 948700 719.355 -18.8937 131.688 -15.0351 725.341 -98.2033 152.818 -104.629 -1417.84 ENERGY: 948700 6391.1771 12307.7136 5074.1053 242.3363 -113434.2991 1181.9359 0.4045 0.0000 35366.0461 -52870.5803 309.8553 -88236.6264 -52685.8634 310.0499 -12237.5815 137.2672 455137.2018 11.3036 8.9503 SMD 948800 -13.7785 -9.608 -3.66176 0 0 -155.717 PRESSURE: 948800 -12066.8 -40.1764 -92.1501 -40.1764 -11987.2 203.733 -87.4776 204.888 -13945.6 GPRESSURE: 948800 97.5532 -49.0104 103.772 57.8763 178.205 25.4126 -136.729 97.5049 -1661.42 PRESSAVG: 948800 659.541 2.91387 128.581 2.91387 701.438 -101.74 132.044 -103.392 -1376.54 GPRESSAVG: 948800 659.21 -10.668 119.511 4.74774 717.808 -98.0126 124.467 -97.3591 -1389.32 ENERGY: 948800 6467.6013 12260.6342 5040.8778 255.0545 -113192.3965 934.5652 0.4469 0.0000 35299.3391 -52933.8775 309.2709 -88233.2166 -52746.3018 310.1029 -12666.5192 -461.8889 456229.0684 -5.1870 -4.1015 SMD 948900 -13.9203 -9.52336 -3.90522 0 0 -71.4869 PRESSURE: 948900 -10797 58.259 -63.4602 58.259 -10935.2 20.6932 -68.6361 22.6286 -13421.8 GPRESSURE: 948900 1288.47 -144.033 -17.2768 -103.158 1057.06 246.589 -60.8656 -86.2778 -1257.75 PRESSAVG: 948900 724.498 -125.142 63.1146 -125.142 671.959 9.38 63.0771 9.57009 -1314.81 GPRESSAVG: 948900 720.728 -116.709 70.0452 -127.035 663.197 3.64803 60.6102 13.8892 -1308.14 ENERGY: 948900 6484.0035 12112.2203 5072.6565 250.5872 -113479.8796 1324.7098 0.3779 0.0000 35315.6182 -52919.7063 309.4135 -88235.3245 -52735.8455 310.4653 -11718.0103 362.5957 454649.0568 27.2145 25.2625 SMD 949000 -13.9283 -9.59062 -3.87125 0 0 -83.6345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 949000 -11681 5.55755 71.4687 5.55755 -12130.3 -420.396 73.5202 -416.936 -13112.8 GPRESSURE: 949000 618.751 81.9845 45.7255 -166.864 465.495 -279.909 147.321 -201.121 -1215.92 PRESSAVG: 949000 620.274 -69.9797 111.626 -69.9797 647.55 -138.121 108.064 -132.355 -1303.44 GPRESSAVG: 949000 627.835 -74.5426 121.148 -69.8644 648.212 -134.726 99.8863 -134.451 -1303.16 TIMING: 949000 CPU: 21657.7, 0.022976/step Wall: 21657.7, 0.022976/step, 32.2366 hours remaining, 176.097656 MB of memory 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 6458.5919 12177.5441 5053.0470 254.4194 -113506.8764 1406.1629 0.5585 0.0000 35304.3028 -52852.2497 309.3143 -88156.5525 -52661.5686 310.2366 -12308.0386 -43.8897 455838.9647 -11.8708 -9.0364 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 -14.2765 -9.75965 -3.9231 0 0 -65.9704 PRESSURE: 949100 -11869 -128.731 301.661 -128.731 -11010.3 -130.07 303.225 -122.515 -13420.4 GPRESSURE: 949100 767.845 -41.1657 141.032 -359.911 1114.51 -55.1065 292.725 -77.8954 -1287.59 PRESSAVG: 949100 631.621 32.9828 119.374 32.9828 793.467 21.9021 122.701 24.5961 -1382.06 GPRESSAVG: 949100 630.107 34.8602 115.716 41.5218 796.11 26.4315 135.458 15.3576 -1377.24 ENERGY: 949100 6376.5551 12264.1751 5063.9725 251.8078 -113468.6349 1371.5395 0.2562 0.0000 35363.1132 -52777.2157 309.8296 -88140.3289 -52596.2317 310.3910 -12099.8977 198.2555 456322.9794 14.3437 16.3239 SMD 949200 -14.7463 -9.38939 -3.83423 0 0 -97.1892 PRESSURE: 949200 -11684.7 -110.11 -40.4542 -110.11 -11521 -300.658 -37.4344 -300.307 -14056.2 GPRESSURE: 949200 738.002 -109.463 -83.2088 -145.517 917.835 -107.544 -152.439 -324.104 -1700.15 PRESSAVG: 949200 636.202 7.31708 143.005 7.31708 784.366 -52.0479 144.283 -47.9658 -1426.95 GPRESSAVG: 949200 633.506 6.63021 137.405 -4.80784 783.898 -56.0239 141.455 -39.6394 -1425.71 ENERGY: 949200 6593.1270 12226.2783 5062.8509 257.7389 -113366.7486 1236.3930 0.3229 0.0000 35230.5007 -52759.5368 308.6677 -87990.0375 -52582.6706 310.5157 -12420.6199 -14.7722 456345.3027 -2.1282 -2.7681 SMD 949300 -14.5673 -9.6663 -3.62411 0 0 -170.533 PRESSURE: 949300 -10998.5 24.7812 562.612 24.7812 -11093.6 -152.473 574.4 -154.184 -13693.7 GPRESSURE: 949300 1145.54 146.347 326.214 131.904 1097.36 129.711 346.337 -36.645 -1039.92 PRESSAVG: 949300 693.912 -54.2704 229.912 -54.2704 757.596 -60.8398 241.326 -60.9904 -1353.64 GPRESSAVG: 949300 685.779 -62.1775 225.092 -48.9976 760.754 -53.3479 237.745 -62.3541 -1353.81 ENERGY: 949300 6451.4935 12162.7990 5036.7916 231.1768 -113329.2445 1221.2662 0.8036 0.0000 35492.3786 -52732.5351 310.9621 -88224.9138 -52546.3326 309.9975 -11928.6007 400.9923 456602.6345 32.6218 30.9070 SMD 949400 -14.045 -9.60422 -3.55073 0 0 -196.374 PRESSURE: 949400 -11341.4 -299.853 140.26 -299.853 -11327.1 -201.941 142.27 -195.355 -13931 GPRESSURE: 949400 538.141 -77.8318 -49.1429 -85.3608 656.237 -143.558 96.8389 -28.2047 -1544.39 PRESSAVG: 949400 606.982 -110.093 176.954 -110.093 789.159 -43.8364 185.945 -39.0265 -1384.56 GPRESSAVG: 949400 611.881 -88.1293 178.483 -109.442 786.877 -49.8123 194.328 -36.7999 -1388.61 ENERGY: 949400 6391.6152 12316.2547 5060.5571 267.6841 -113654.1941 1474.0378 0.5650 0.0000 35457.1424 -52686.3378 310.6534 -88143.4802 -52492.5714 310.0932 -12199.8194 -116.6715 456991.5229 3.8593 3.3818 SMD 949500 -14.1535 -9.62748 -3.826 0 0 -101.093 PRESSURE: 949500 -12221.4 -53.8693 49.1169 -53.8693 -11500.1 -443.855 54.6041 -438.13 -13608 GPRESSURE: 949500 -185.988 -147.155 72.5554 -231.895 426.063 -186.496 34.95 -215.638 -1684.72 PRESSAVG: 949500 698.612 -49.1169 194.07 -49.1169 715.819 -25.9791 196.854 -22.9565 -1329.67 GPRESSAVG: 949500 704.925 -53.1777 196.298 -47.6664 717.877 -24.6492 199.636 -22.3752 -1330.1 ENERGY: 949500 6479.5381 12189.9129 5077.5228 238.1637 -113183.2565 1247.0037 0.2468 0.0000 35336.4938 -52614.3748 309.5964 -87950.8685 -52428.8151 310.5353 -12443.1658 -481.5500 458010.0236 28.2536 30.9014 SMD 949600 -14.3544 -9.41257 -4.00582 0 0 -38.9695 PRESSURE: 949600 -11834.6 91.8829 217.3 91.8829 -11583.4 161.086 221.217 164.76 -13053.6 GPRESSURE: 949600 150.856 -1.39758 164.982 -124.308 685.383 390.274 125.683 92.4518 -1057.27 PRESSAVG: 949600 577.339 -35.6814 159.413 -35.6814 729.678 -16.8736 164.008 -9.47278 -1236.54 GPRESSAVG: 949600 576.93 -43.3906 171.009 -51.4105 723.282 -22.8552 151.246 -7.37323 -1226.89 ENERGY: 949600 6442.0315 12222.3573 5074.2785 270.5752 -113202.4750 1296.1883 0.6158 0.0000 35235.8127 -52660.6158 308.7143 -87896.4285 -52475.0460 310.5194 -12157.1930 -73.6776 458136.2646 23.4938 24.4411 SMD 949700 -14.2822 -9.71171 -3.86386 0 0 -88.6343 PRESSURE: 949700 -11229.1 34.8944 475.238 34.8944 -11479.9 -219.721 477.726 -212.786 -13603.7 GPRESSURE: 949700 1034.17 -13.618 340.563 -196.018 678.653 -85.3992 360.511 24.7956 -1468.55 PRESSAVG: 949700 512.62 -31.3442 273.597 -31.3442 782.122 9.95439 276.678 10.8382 -1374.58 GPRESSAVG: 949700 512.144 -32.5157 273.037 -16.0323 787.804 9.57227 274.969 9.71631 -1375.13 ENERGY: 949700 6537.8288 12241.5446 5107.0631 253.2324 -113465.5037 1447.6514 0.3646 0.0000 35134.6389 -52743.1799 307.8279 -87877.8187 -52557.6544 309.5944 -12104.2211 81.4253 457228.2588 -26.6128 -25.0606 SMD 949800 -14.1432 -9.52843 -3.5775 0 0 -188.463 PRESSURE: 949800 -11448 373.24 319.09 373.24 -11490.4 -226.112 321.36 -223.355 -13331.2 GPRESSURE: 949800 1101.8 179.641 246.843 101.617 647.089 -71.6129 257.988 -363.111 -1109.22 PRESSAVG: 949800 640.756 22.6205 239.364 22.6205 775.932 -53.4699 244.593 -48.0759 -1309.15 GPRESSAVG: 949800 644 23.9432 228.736 17.1561 773.633 -51.3817 246.029 -50.6501 -1314.52 ENERGY: 949800 6506.4386 12202.4719 4996.9798 248.0793 -113515.6693 1306.0464 0.0478 0.0000 35441.4223 -52814.1832 310.5157 -88255.6055 -52627.1902 310.8384 -12089.8792 213.2225 456036.1494 35.8451 34.3711 SMD 949900 -13.87 -9.71379 -3.39915 0 0 -250.766 PRESSURE: 949900 -12095.2 249.006 324.698 249.006 -11519 4.29004 324.124 13.782 -14298.4 GPRESSURE: 949900 286.054 171.294 134.161 252.659 657.531 -159.948 153.191 39.422 -1651.37 PRESSAVG: 949900 621.675 -76.7294 250.991 -76.7294 794.939 39.6449 252.236 44.8024 -1334.44 GPRESSAVG: 949900 612.934 -76.4091 247.287 -69.5763 795.721 28.335 259.24 43.7588 -1335.84 ENERGY: 949900 6528.8285 12178.2318 5045.2414 263.4845 -113415.1937 1246.4481 0.8288 0.0000 35300.7781 -52851.3524 309.2835 -88152.1305 -52661.7766 309.7792 -12637.5106 -235.9292 456303.8610 27.3904 24.2715 SMDTITLE: TS CURRENT_POSITION FORCE SMD 950000 -13.773 -9.6725 -4.29092 0 -0 58.6822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 950000 -11348 82.6273 260.745 82.6273 -10872.3 132.653 258.069 139.369 -13197.3 GPRESSURE: 950000 1041.95 -14.1246 -88.8348 72.1347 1098.19 177.296 286.508 61.2004 -807.083 PRESSAVG: 950000 599.187 80.1106 258.389 80.1106 763.297 -19.616 257.301 -10.9971 -1370.69 GPRESSAVG: 950000 600.678 83.3444 262.66 73.3178 761.329 -12.4009 252.889 -7.72137 -1371.27 TIMING: 950000 CPU: 21680.6, 0.0229318/step Wall: 21680.6, 0.0229318/step, 32.1682 hours remaining, 176.097656 MB of memory 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 6367.8164 12119.8482 5037.5924 275.1152 -113405.2225 1345.5547 1.6999 0.0000 35364.2225 -52893.3732 309.8393 -88257.5957 -52703.6156 309.0489 -11805.8865 444.3522 455166.3044 -2.7364 -3.0882 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 -14.2507 -9.60346 -4.84882 0 -0 252.147 PRESSURE: 950100 -11305.4 -71.922 607.552 -71.922 -11295.8 -124.969 610.455 -127.269 -13207.7 GPRESSURE: 950100 1072.7 -122.48 555.164 -137.385 1071.4 -169.128 503.594 -232.561 -932.658 PRESSAVG: 950100 528.077 -18.8423 208.263 -18.8423 868.033 -75.5182 209.694 -74.3051 -1345.31 GPRESSAVG: 950100 525.464 -24.6899 206.383 -15.2362 869.917 -75.0233 215.354 -72.446 -1341.98 ENERGY: 950100 6409.5176 12182.2868 4998.5149 254.0097 -113511.0038 1347.5126 0.5520 0.0000 35338.7611 -52979.8492 309.6162 -88318.6103 -52790.6801 309.5604 -11936.3081 403.8138 455538.1673 16.9327 17.7992 SMD 950200 -14.819 -8.80132 -4.49874 0 -0 130.183 PRESSURE: 950200 -11690.6 -75.4075 197.45 -75.4075 -11626.4 92.3618 195.941 85.0435 -13706.2 GPRESSURE: 950200 677.177 -189.154 171.195 -124.772 508.626 187.549 -31.4097 -58.2439 -1610.7 PRESSAVG: 950200 443.938 -81.2871 249.58 -81.2871 863.643 31.1006 250.595 29.1344 -1379.88 GPRESSAVG: 950200 440.945 -79.5596 248.57 -79.074 873.039 35.0258 249.647 24.1702 -1381.67 ENERGY: 950200 6433.0977 12129.5872 5119.4126 244.7135 -113300.9014 1119.6369 0.3179 0.0000 35277.2363 -52976.8993 309.0772 -88254.1356 -52788.5603 308.9231 -12341.0735 -141.6327 455144.2426 -24.1009 -22.5634 SMD 950300 -14.6282 -9.76843 -3.98238 0 0 -49.5453 PRESSURE: 950300 -11896 -376.778 427.105 -376.778 -11313.4 -243.432 427.1 -239.132 -13106.5 GPRESSURE: 950300 631.641 -164.431 194.237 -143.367 954.897 -185.322 350.216 -375.238 -1351.14 PRESSAVG: 950300 453.297 -31.9616 210.305 -31.9616 761.85 -19.9456 213.674 -22.7176 -1217.25 GPRESSAVG: 950300 462.449 -24.8189 212.052 -25.0371 747.443 -21.6546 215.108 -22.5357 -1218.91 ENERGY: 950300 6477.8999 12398.7929 5018.8104 258.5484 -113464.0855 1215.9063 0.3998 0.0000 35177.3750 -52916.3528 308.2023 -88093.7278 -52730.7561 309.9197 -12105.2854 78.4664 455183.2669 -0.7010 -3.0045 SMD 950400 -14.1938 -9.54042 -3.8186 0 0 -106.789 PRESSURE: 950400 -12345.7 233.422 592.887 233.422 -11538.4 -275.216 597.395 -273.042 -12990.9 GPRESSURE: 950400 157.502 103.79 188.259 302.564 651.101 -251.629 267.852 -266.236 -1315.41 PRESSAVG: 950400 386.973 -66.6346 197.559 -66.6346 904.007 62.8438 198.054 63.4011 -1245.75 GPRESSAVG: 950400 380.513 -66.7687 196.882 -75.8123 903.928 58.1126 187.602 65.8467 -1245.38 ENERGY: 950400 6434.5198 12240.0936 5011.3347 254.1245 -113445.7475 1030.2663 0.8499 0.0000 35494.6819 -52979.8768 310.9823 -88474.5588 -52785.8824 309.8421 -12291.6750 -168.9364 455354.4629 15.0771 13.0193 SMD 950500 -14.1418 -9.35348 -3.9465 0 0 -62.7055 PRESSURE: 950500 -11418.9 -447.508 378.577 -447.508 -11302.5 171.054 380.222 173.217 -13468.1 GPRESSURE: 950500 625.375 -211.14 311.607 -332.13 589.002 201.362 133.803 -54.473 -1338.92 PRESSAVG: 950500 303.882 -55.8213 156.896 -55.8213 934.724 10.6044 160.57 12.4194 -1293.28 GPRESSAVG: 950500 306.345 -50.0087 163.047 -59.805 946.775 16.806 159.252 9.36746 -1296.23 ENERGY: 950500 6514.0661 12241.9907 5046.7273 239.8672 -113254.3958 987.1838 1.3913 0.0000 35281.8254 -52941.3441 309.1174 -88223.1695 -52752.4392 310.1576 -12063.1741 -41.5158 455054.2181 -18.2236 -14.3704 SMD 950600 -14.4722 -9.30082 -4.17633 0 -0 16.7891 PRESSURE: 950600 -12137.9 72.5084 436.967 72.5084 -10717.2 294.011 441.619 288.692 -13983.4 GPRESSURE: 950600 90.1439 33.04 310.884 206.788 952.204 -17.2028 237.136 -38.237 -1399.6 PRESSAVG: 950600 462.439 -105.144 192.751 -105.144 863.478 28.2718 196.47 28.7054 -1311.72 GPRESSAVG: 950600 466.616 -121.565 193.617 -104.818 858.624 26.7965 196.792 29.218 -1305.85 ENERGY: 950600 6483.1230 12212.5581 5076.7899 261.5686 -113321.6790 1108.0367 0.9637 0.0000 35125.9132 -53052.7259 307.7514 -88178.6391 -52862.0321 309.0201 -12279.4836 -119.0854 454849.4219 4.7325 6.4624 SMD 950700 -14.3836 -9.17556 -3.88953 0 0 -83.1907 PRESSURE: 950700 -11651.1 75.0109 -83.4729 75.0109 -10920 -75.9187 -85.4212 -75.1792 -13860.9 GPRESSURE: 950700 521.717 129.004 32.0185 178.368 707.574 -68.7707 -31.0258 53.1698 -1304.41 PRESSAVG: 950700 640.543 -40.7295 171.058 -40.7295 833.039 -112.474 171.881 -114.529 -1459.36 GPRESSAVG: 950700 630.147 -39.5627 173.355 -48.4103 828.547 -116.079 170.921 -104.608 -1455.55 ENERGY: 950700 6482.9165 12215.6362 4989.5427 253.4549 -113387.0071 1059.3939 0.8242 0.0000 35240.4579 -53144.7808 308.7550 -88385.2387 -52959.0689 308.8852 -12144.0040 -25.0396 454139.1787 4.7421 1.0490 SMD 950800 -14.4774 -9.39352 -3.76394 0 0 -127.168 PRESSURE: 950800 -12430.7 133.156 173.346 133.156 -11038.3 -176.161 167.507 -171.849 -14085.5 GPRESSURE: 950800 95.5651 126.532 10.3078 252.021 876.417 88.3256 199.722 -47.6883 -1526.59 PRESSAVG: 950800 480.032 -55.8401 141.113 -55.8401 903.945 -41.2144 136.806 -40.2741 -1384.94 GPRESSAVG: 950800 494.819 -57.9462 134.427 -38.3574 905.976 -38.4268 145.439 -45.5367 -1385.23 ENERGY: 950800 6556.6694 12199.3807 5037.5364 246.4598 -113324.5288 858.1102 0.5816 0.0000 35254.9702 -53170.8204 308.8821 -88425.7906 -52978.0777 309.2469 -12518.1451 -184.8681 455281.2087 -0.3205 5.1895 SMD 950900 -14.7019 -9.54662 -3.71158 0 0 -145.705 PRESSURE: 950900 -11736 -218.687 -10.9415 -218.687 -11687.3 142.671 -6.42291 149.24 -13804.6 GPRESSURE: 950900 452.306 -177.843 -102.219 -178.448 628.821 -35.7195 -167.17 18.4983 -1523.9 PRESSAVG: 950900 534.416 -68.4016 34.9527 -68.4016 822.13 -36.7217 32.5589 -28.2072 -1347.79 GPRESSAVG: 950900 531.772 -56.4112 37.1891 -81.6882 831.006 -35.8193 23.9118 -25.9666 -1350.62 ENERGY: 950900 6491.8084 12118.1025 5039.6279 232.0024 -113557.8880 1189.8812 1.0507 0.0000 35331.9742 -53153.4407 309.5568 -88485.4149 -52960.0692 309.3738 -12409.2668 -147.5915 455224.0100 2.9174 4.0537 SMD 951000 -14.9722 -9.27294 -3.81875 0 0 -108.821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 951000 -11661.4 303.817 -15.1754 303.817 -11541.5 -15.3331 -16.1114 -6.33974 -12914.2 GPRESSURE: 951000 731.518 77.2046 -93.586 139.941 1035.99 -178.029 -106.573 -366.606 -855.927 PRESSAVG: 951000 518.414 -14.4002 90.3383 -14.4002 833.747 -121.738 95.4527 -114.342 -1381.37 GPRESSAVG: 951000 519.006 -26.6182 91.333 -2.00807 826.828 -117.715 102.248 -120.149 -1386.86 TIMING: 951000 CPU: 21703.5, 0.0228954/step Wall: 21703.5, 0.0228954/step, 32.1108 hours remaining, 176.097656 MB of memory 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 6534.7480 12265.2416 5015.0671 253.8306 -113636.1816 1274.8155 1.0906 0.0000 35195.5365 -53095.8518 308.3614 -88291.3883 -52912.7766 309.2858 -12039.0449 303.8600 454075.5880 -9.7372 -13.6756 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 -15.2641 -9.71749 -3.96387 0 0 -58.7548 PRESSURE: 951100 -12188.6 30.777 245.267 30.777 -11706.1 -350.096 251.899 -338.684 -13773.6 GPRESSURE: 951100 167.455 76.4616 104.01 47.3364 624.533 -323.311 278.396 -387.939 -1432.69 PRESSAVG: 951100 469.664 -129.672 130.581 -129.672 734.21 -100.124 132.978 -91.1635 -1242.38 GPRESSAVG: 951100 461.8 -115.203 128.627 -144.844 734.845 -98.028 148.019 -91.4051 -1238.85 ENERGY: 951100 6550.5292 12201.4421 5073.3812 252.4377 -113399.8043 1031.7356 1.1258 0.0000 35206.2147 -53082.9379 308.4550 -88289.1526 -52899.6427 308.7532 -12556.1022 -213.5661 454666.8139 -12.8353 -14.0699 SMD 951200 -14.7217 -9.42993 -3.86769 0 0 -92.5162 PRESSURE: 951200 -12034 -127.38 132.086 -127.38 -11263.9 -239.635 143.787 -228.382 -13262.6 GPRESSURE: 951200 537.643 -124.048 -35.7133 21.8383 864.229 -218.686 42.5688 -181.623 -1094.37 PRESSAVG: 951200 536.241 -66.4424 209.922 -66.4424 805.801 -66.8636 220.433 -54.0736 -1259.93 GPRESSAVG: 951200 542.746 -73.7484 206.843 -56.199 804.341 -67.5367 205.984 -49.721 -1261.36 ENERGY: 951200 6490.3911 12186.3701 5057.0594 267.1653 -113403.4342 1034.4827 0.9498 0.0000 35292.9066 -53074.1092 309.2145 -88367.0158 -52884.0398 309.8453 -12186.8273 102.5022 454695.1780 27.3712 28.5755 SMD 951300 -14.9008 -9.44821 -4.04362 0 0 -31.7443 PRESSURE: 951300 -11707.1 -221.783 -405.843 -221.783 -11527.4 -113.205 -399.995 -106.638 -13012.4 GPRESSURE: 951300 793.664 -74.495 -255.906 -143.009 783.209 -103.338 -246.593 53.0541 -926.067 PRESSAVG: 951300 348.507 -104.16 175.073 -104.16 802.629 -138.175 186.311 -130.507 -1183.17 GPRESSAVG: 951300 350.392 -104.892 172.243 -106.517 795.043 -149.894 188.08 -122.669 -1184.17 ENERGY: 951300 6467.6596 12315.1178 5059.8323 250.8376 -113924.3676 1434.8258 0.4671 0.0000 35297.5727 -53098.0547 309.2554 -88395.6274 -52912.5389 309.5171 -12082.2849 216.9353 454329.3018 -10.6772 -12.9127 SMD 951400 -15.0459 -9.59827 -3.99582 0 0 -48.6977 PRESSURE: 951400 -12285.5 114.889 206.277 114.889 -10972.9 76.2285 217.014 80.4747 -12849.5 GPRESSURE: 951400 352.692 122.194 -10.1609 223.376 1299.54 127.32 55.1803 -34.781 -568.543 PRESSAVG: 951400 495.929 -2.33733 82.1173 -2.33733 873.502 -73.7723 90.383 -69.3003 -1381.91 GPRESSAVG: 951400 496.049 6.26688 78.0666 -0.516314 876.76 -64.3786 97.4622 -82.5974 -1377.44 ENERGY: 951400 6480.3403 12170.5061 5088.0859 236.1561 -113761.3583 1357.6531 1.0632 0.0000 35315.2392 -53112.3143 309.4102 -88427.5536 -52923.7471 309.4580 -12035.9725 361.2288 454042.7372 -4.1600 -1.5443 SMD 951500 -14.6521 -10.1384 -3.83606 0 0 -104.546 PRESSURE: 951500 -11967.4 644.599 84.0272 644.599 -11400.4 -345.557 99.0904 -336.032 -13598.5 GPRESSURE: 951500 407.747 407.468 179.254 508.696 737.248 -218.317 92.4557 -248.144 -1366 PRESSAVG: 951500 565.037 42.2463 97.6034 42.2463 822.474 -147.973 111.79 -138.402 -1312.18 GPRESSAVG: 951500 549.666 24.9378 96.6907 42.3373 820.716 -149.944 109.841 -138.077 -1310.96 ENERGY: 951500 6573.2171 12301.3916 5015.3202 235.9903 -113701.5066 1250.7655 1.6711 0.0000 35175.8090 -53147.3419 308.1886 -88323.1509 -52964.4363 309.0021 -12322.0881 -73.6685 454802.3792 25.1106 19.8064 SMD 951600 -14.5137 -9.74068 -3.76224 0 0 -130.538 PRESSURE: 951600 -12012.9 153.154 189.891 153.154 -11010.5 10.0432 208.504 10.2848 -13585.5 GPRESSURE: 951600 297.575 82.9776 31.7033 -33.3207 1011.21 35.9409 248.869 26.6445 -1458.1 PRESSAVG: 951600 586.933 95.0943 97.2169 95.0943 717.917 -44.9913 114.3 -44.2732 -1321.32 GPRESSAVG: 951600 597.932 106.04 104.981 84.069 715.98 -42.922 112.233 -36.5662 -1331.97 ENERGY: 951600 6449.6140 12179.1347 5081.7137 244.8762 -113581.2581 1200.4610 2.0311 0.0000 35288.1564 -53135.2710 309.1729 -88423.4273 -52937.7311 309.5466 -12202.9652 -49.7735 455209.9024 -5.4891 -6.0189 SMD 951700 -15.1454 -9.96377 -3.94304 0 0 -68.074 PRESSURE: 951700 -11390.8 -189.991 -108.154 -189.991 -11467.6 24.7523 -89.2124 25.3788 -13532.1 GPRESSURE: 951700 879.74 -84.4446 31.9264 -264.807 761.233 152.823 -16.846 109.133 -1457.29 PRESSAVG: 951700 587.177 27.7377 38.9904 27.7377 778.36 37.317 55.5566 38.2525 -1335.13 GPRESSAVG: 951700 582.418 30.6611 36.2752 44.6709 791.907 42.5285 57.5216 34.2216 -1329.06 ENERGY: 951700 6417.0156 12191.8383 5052.9122 236.3245 -113668.6209 1296.6291 1.6462 0.0000 35337.6635 -53134.5916 309.6066 -88472.2551 -52942.9737 308.8060 -12130.1629 61.2273 454617.0023 10.1343 15.0868 SMD 951800 -15.1275 -9.60445 -4.19198 0 -0 18.0586 PRESSURE: 951800 -11617 -302.249 321.403 -302.249 -11233.1 202.17 334.681 211.918 -13388 GPRESSURE: 951800 819.062 -504.024 210.063 -324.285 747.251 237.68 160.97 328.484 -1335.34 PRESSAVG: 951800 616.83 -31.1096 -37.4106 -31.1096 779.843 40.5962 -19.277 46.6432 -1418.59 GPRESSAVG: 951800 620.766 -23.6957 -45.5543 -43.0965 773.012 26.6134 -17.9763 44.1018 -1411.88 ENERGY: 951800 6427.9891 12246.2322 5092.1729 262.0151 -113650.3250 1225.5134 1.2246 0.0000 35216.1261 -53179.0516 308.5418 -88395.1777 -52984.1861 309.2620 -12079.3572 76.9896 454913.9537 -7.3042 -6.0323 SMD 951900 -14.9929 -9.60298 -4.26274 0 -0 42.2905 PRESSURE: 951900 -12142.2 39.5552 -203.693 39.5552 -12378 68.4329 -187.89 68.4631 -13985.3 GPRESSURE: 951900 319.372 -108.6 -281.273 -96.1223 236.025 99.7558 -145.414 127.026 -1597.44 PRESSAVG: 951900 612.714 -46.7632 29.9503 -46.7632 888.221 57.4212 43.4289 62.7095 -1453.51 GPRESSAVG: 951900 619.776 -61.3489 39.9274 -40.537 885.445 62.2196 32.8962 63.8541 -1460.58 ENERGY: 951900 6544.3637 12078.4638 5016.5571 239.0788 -113655.5894 1094.3253 1.5554 0.0000 35489.4022 -53191.8432 310.9361 -88681.2454 -53006.7341 309.1485 -12835.1464 -347.3487 454921.7371 15.8085 14.8791 SMD 952000 -14.5219 -9.61979 -4.31684 0 -0 60.7394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 952000 -12045.6 -200.184 -170.322 -200.184 -11175.4 655.579 -154.841 657.706 -14352.1 GPRESSURE: 952000 393.776 -82.6081 -246.492 -120.675 805.339 310.108 -217.423 263.383 -1848.15 PRESSAVG: 952000 597.843 -104.375 42.9042 -104.375 872.889 48.738 57.6021 50.467 -1495.28 GPRESSAVG: 952000 583.591 -106.118 46.5254 -106.465 871.784 48.1534 63.2518 48.6501 -1487.28 TIMING: 952000 CPU: 21726.5, 0.022924/step Wall: 21726.5, 0.022924/step, 32.1445 hours remaining, 176.097656 MB of memory 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 6515.0521 12224.3534 5033.9914 242.7124 -113696.9760 1207.2935 2.1560 0.0000 35184.2287 -53287.1884 308.2623 -88471.4171 -53098.7713 310.0518 -12524.3789 -216.3461 455605.7702 -8.1839 -10.6348 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 -14.3761 -9.6547 -4.09513 0 0 -16.6291 PRESSURE: 952100 -12260.7 -48.7058 452.298 -48.7058 -11248.4 25.5479 467.312 32.0056 -13425.3 GPRESSURE: 952100 421.319 -115.059 484.146 -207.632 874.401 -49.7105 123.043 -75.4911 -1268.63 PRESSAVG: 952100 556.728 -7.13217 117.57 -7.13217 838.387 110.103 133.514 111.803 -1294.41 GPRESSAVG: 952100 573.056 1.28093 113.916 -2.09004 831.499 104.814 115.642 106.147 -1302.5 ENERGY: 952100 6361.3521 12227.3717 5035.9606 256.5057 -113693.9175 1296.3690 2.3323 0.0000 35221.7915 -53292.2345 308.5914 -88514.0260 -53100.1372 308.4122 -12311.4562 9.0310 455435.1276 33.5677 34.0183 SMD 952200 -14.7577 -9.64596 -3.9531 0 0 -66.3174 PRESSURE: 952200 -11796.5 456.751 372.915 456.751 -11679.4 -55.1444 379.984 -51.9116 -13679.1 GPRESSURE: 952200 708.876 77.0955 -8.41555 245.389 642.327 -187.608 -23.1415 51.9357 -1332.56 PRESSAVG: 952200 516.574 -9.8016 116.969 -9.8016 760.027 -49.3663 126.265 -44.3892 -1293.59 GPRESSAVG: 952200 504.784 -7.08069 110.694 -17.4562 771.985 -30.7117 132.505 -33.3444 -1291.76 ENERGY: 952200 6323.0388 12160.7479 5079.7835 259.3783 -113566.0772 1326.8243 1.7195 0.0000 35055.0294 -53359.5556 307.1304 -88414.5849 -53167.0155 308.3389 -12385.0262 6.2151 455720.4331 -5.6633 -4.9958 LDB: ============= START OF LOAD BALANCING ============== 21739.7 LDB: ============== END OF LOAD BALANCING =============== 21739.7 SMD 952300 -14.9391 -9.39982 -3.90829 0 0 -82.2317 PRESSURE: 952300 -12222.8 55.9855 -182.817 55.9855 -11171.5 100.699 -171.326 105.703 -13251.6 GPRESSURE: 952300 502.119 -109.966 -19.3877 -132.5 935.764 58.3946 -251.697 146.669 -1091.02 PRESSAVG: 952300 549.799 -46.3593 61.8014 -46.3593 841.227 37.4136 71.7235 42.2646 -1330.58 GPRESSAVG: 952300 535.981 -46.8892 71.6611 -44.6733 830.986 22.7645 80.8925 41.9984 -1325.19 ENERGY: 952300 6461.8717 12191.4918 5045.8487 244.6793 -113855.0419 1387.4839 0.8643 0.0000 35075.6553 -53447.1469 307.3111 -88522.8022 -53262.5596 308.3469 -12215.2668 115.6216 455395.3748 20.1484 13.9265 LDB: ============= START OF LOAD BALANCING ============== 21742 LDB: TIME 21742 LOAD: AVG 1.56263 MAX 1.6175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28284 LDB: TIME 21742 LOAD: AVG 1.56263 MAX 1.6175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28284 LDB: ============== END OF LOAD BALANCING =============== 21742 SMD 952400 -14.4828 -9.65487 -3.56011 0 0 -203.534 PRESSURE: 952400 -11835.4 295.886 42.2038 295.886 -11387.6 370.125 53.59 370.881 -12799.8 GPRESSURE: 952400 562.162 19.9079 -6.42343 121.353 735.83 277.372 -42.6018 172.833 -1189.93 PRESSAVG: 952400 449.804 -9.54885 9.56532 -9.54885 823.282 41.3239 19.8178 43.5212 -1242.92 GPRESSAVG: 952400 461.105 -17.1385 7.61285 0.44974 829.12 47.9147 17.9558 37.4843 -1249.87 ENERGY: 952400 6423.3235 12302.9490 5026.5335 256.0799 -113677.6254 1159.7338 0.4691 0.0000 35052.7509 -53455.7857 307.1104 -88508.5366 -53264.4624 308.1428 -12007.6175 36.0208 455650.7550 10.0544 13.4510 SMD 952500 -14.1531 -9.56178 -4.10353 0 0 -15.1014 PRESSURE: 952500 -11475.1 270.775 63.0402 270.775 -11479.5 178.095 65.2754 174.088 -13012.9 GPRESSURE: 952500 937.627 -143.638 205.138 -18.6955 770.338 255.011 -41.2907 188.18 -950.195 PRESSAVG: 952500 508.475 -83.5501 29.6281 -83.5501 581.965 32.1964 37.3216 28.2713 -1135.94 GPRESSAVG: 952500 514.371 -88.4982 30.6038 -88.2008 582.821 30.1105 39.4026 31.3209 -1133.44 ENERGY: 952500 6497.6564 12058.2814 4987.0071 237.6339 -113626.5420 1359.2994 0.4549 0.0000 35023.7006 -53462.5083 306.8559 -88486.2088 -53281.6394 307.7401 -11989.1866 252.5901 456220.7422 -15.1669 -12.0836 SMD 952600 -14.6098 -9.78945 -4.59672 0 -0 155.884 PRESSURE: 952600 -12244.7 125.321 288.224 125.321 -12272.5 166.373 294.176 169.564 -13378 GPRESSURE: 952600 380.517 14.0669 359.203 -85.4557 170.546 -55.6867 254.377 161.96 -1237.45 PRESSAVG: 952600 477.601 -58.0673 153.676 -58.0673 656.858 126.049 160.162 123.798 -1141.9 GPRESSAVG: 952600 478.505 -48.1391 152.119 -61.8824 664.403 123.822 153.636 128.772 -1147.19 ENERGY: 952600 6470.4198 12236.4375 4961.2791 229.5527 -113503.5062 1129.9845 1.2215 0.0000 35172.0713 -53302.5398 308.1558 -88474.6111 -53111.9667 307.5594 -12631.7472 -228.7953 457032.6934 -2.4791 -1.4279 SMD 952700 -15.0397 -9.61807 -4.27384 0 -0 43.37 PRESSURE: 952700 -12070.9 127.298 122.298 127.298 -11559.9 176.642 130.09 185.487 -13261 GPRESSURE: 952700 179.513 79.5344 44.6747 -23.1854 498.199 324.124 -27.0694 68.782 -1367.01 PRESSAVG: 952700 573.581 -0.557042 151.144 -0.557042 636.115 135.186 154.331 145.51 -1252.95 GPRESSAVG: 952700 558.65 -5.67292 147.512 -4.40181 630.72 128.135 158.647 132.208 -1247.96 ENERGY: 952700 6407.0790 12418.8682 4997.0705 255.1394 -113771.5269 1265.4528 1.4089 0.0000 35145.3366 -53281.1716 307.9216 -88426.5082 -53099.3790 309.1587 -12297.2647 -229.7674 456567.6936 -14.4189 -19.5296 SMD 952800 -14.7783 -9.68068 -3.32359 0 0 -287.089 PRESSURE: 952800 -11892.7 -140.88 264.569 -140.88 -11478.7 -10.0336 268.923 1.12315 -13360.4 GPRESSURE: 952800 421.398 -41.3825 176.131 -140.465 705.061 182.701 174.707 23.6835 -1357.26 PRESSAVG: 952800 520.243 -95.8136 51.8794 -95.8136 776.077 134.567 60.2849 144.257 -1231.33 GPRESSAVG: 952800 527.935 -91.2543 55.2658 -87.646 771.527 136.698 69.2633 152.975 -1227.86 ENERGY: 952800 6559.6467 12296.4371 5011.5099 261.5815 -113776.0099 1295.3365 1.3286 0.0000 35152.2643 -53197.9053 307.9823 -88350.1696 -53010.8475 308.5984 -12243.9343 -76.9333 456391.4229 21.6617 23.8670 SMD 952900 -14.3272 -9.47211 -3.2666 0 0 -307.237 PRESSURE: 952900 -11847 86.5741 240.501 86.5741 -11064.7 -3.12827 250.101 1.76594 -13763 GPRESSURE: 952900 440.423 53.1422 314.998 141.509 1214.57 110.024 231.842 143.062 -1338.16 PRESSAVG: 952900 442.723 18.6915 77.0313 18.6915 847.347 119.809 84.767 126.239 -1316.5 GPRESSAVG: 952900 438.069 16.3536 82.5209 25.4845 861.691 127.833 75.8792 126.015 -1320.87 ENERGY: 952900 6638.5886 12168.1789 4973.7451 251.5413 -113744.4950 1337.2007 1.3745 0.0000 35224.4929 -53149.3730 308.6151 -88373.8659 -52966.3424 308.8332 -12224.8885 105.6116 456225.1730 -8.8086 -7.0371 SMD 953000 -14.5131 -9.99592 -4.07495 0 0 -26.7658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 953000 -11243 129.836 182.064 129.836 -10923.3 20.338 195.296 30.3536 -13059.7 GPRESSURE: 953000 938.545 -119.177 225.762 51.2656 1044.09 145.633 215.137 -53.1548 -880.53 PRESSAVG: 953000 568.79 28.4146 -25.9232 28.4146 696.201 22.7146 -14.2463 30.7173 -1266.87 GPRESSAVG: 953000 567.839 28.7393 -38.7255 17.6492 686.23 16.8634 -11.5577 35.7746 -1263.49 TIMING: 953000 CPU: 21749.3, 0.0228465/step Wall: 21749.3, 0.0228465/step, 32.0295 hours remaining, 176.097656 MB of memory 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 6501.0544 12168.8144 4976.1381 264.0982 -113807.3597 1485.5820 1.4397 0.0000 35270.5007 -53139.7321 309.0182 -88410.2328 -52957.7732 309.3264 -11741.9763 367.3684 456012.8906 -0.6259 -3.1397 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 -14.1986 -9.87772 -4.53757 0 -0 133.599 PRESSURE: 953100 -11700.8 97.596 214.421 97.596 -11090 -50.4972 217.606 -44.5366 -13382 GPRESSURE: 953100 355.734 -105.596 90.4095 -70.7234 730.704 -1.24417 36.1824 -97.6857 -1037.67 PRESSAVG: 953100 479.971 -2.81029 55.3775 -2.81029 812.661 166.192 62.691 173.794 -1272.65 GPRESSAVG: 953100 477.912 -5.36223 56.6849 -3.19396 804.645 165.037 70.5147 165.868 -1264.48 ENERGY: 953100 6436.9217 12272.6706 4997.3340 261.3069 -113683.7361 1243.4420 0.9209 0.0000 35324.6271 -53146.5131 309.4924 -88471.1402 -52957.0474 309.3840 -12057.6058 16.2577 456062.8617 6.6600 6.0264 SMD 953200 -14.0629 -9.74981 -4.10801 0 0 -15.9765 PRESSURE: 953200 -12008.2 6.48746 193.654 6.48746 -11449.8 -89.4915 199.01 -91.0098 -13619.9 GPRESSURE: 953200 342.312 -176.797 -6.39926 164.687 606.36 -137.473 16.709 -264.863 -1154.31 PRESSAVG: 953200 490.667 23.6082 53.6003 23.6082 780.283 39.8366 55.744 42.4816 -1334.79 GPRESSAVG: 953200 497.096 26.8456 54.797 23.6703 783.247 46.9086 45.3645 39.5554 -1343.85 ENERGY: 953200 6497.6281 12149.5766 4974.9249 248.3801 -113546.5369 1320.8847 1.6798 0.0000 35225.9332 -53127.5295 308.6277 -88353.4627 -52945.9253 309.1981 -12359.3110 -68.5458 455337.8930 -21.2806 -21.1702 SMD 953300 -14.1163 -9.42341 -3.75917 0 0 -137.509 PRESSURE: 953300 -11473.7 -37.2559 378.813 -37.2559 -11374.2 7.2083 384.511 14.0321 -13322.8 GPRESSURE: 953300 911.515 -62.1192 435.201 -107.626 700.037 56.547 298.046 39.2571 -1157.78 PRESSAVG: 953300 536.734 61.225 120.158 61.225 727.261 121.698 124.226 124.649 -1147.4 GPRESSAVG: 953300 538.432 54.2123 123.596 67.3813 728.379 119.586 123.88 131.422 -1151.24 ENERGY: 953300 6498.1595 12362.1933 4977.5456 254.4072 -113546.5517 1221.5323 0.7679 0.0000 35063.7332 -53168.2126 307.2066 -88231.9458 -52979.2354 309.3569 -12056.8853 151.2558 454901.1324 38.8634 38.5232 SMD 953400 -14.1421 -9.36395 -3.91582 0 0 -83.4363 PRESSURE: 953400 -11640.9 217.094 118.381 217.094 -11290.8 -122.976 121.99 -108.751 -13506.2 GPRESSURE: 953400 648.974 205.213 169.052 70.2708 768.337 44.1845 0.523053 -9.87159 -1221.49 PRESSAVG: 953400 583.911 -11.4632 250.889 -11.4632 671.249 1.19429 254.643 13.6736 -1222.66 GPRESSAVG: 953400 586.232 1.15568 245.59 -23.4881 671.871 2.29776 260.058 15.0341 -1223.69 ENERGY: 953400 6405.8968 12232.7890 5014.4020 241.2323 -113491.9567 1230.9799 0.6588 0.0000 35121.3195 -53244.6783 307.7112 -88365.9978 -53053.4724 307.8524 -12145.9524 65.2747 454906.5934 10.8331 11.4707 SMD 953500 -14.0715 -9.72847 -3.90661 0 0 -86.9825 PRESSURE: 953500 -12099 -84.5544 126.714 -84.5544 -11304.3 62.3831 136.747 70.1979 -13258.2 GPRESSURE: 953500 421.708 -213.649 167.658 -51.4263 659.985 221.503 140.03 182.402 -1182.47 PRESSAVG: 953500 503.065 -26.1973 92.1283 -26.1973 693.247 86.1877 100.032 96.6299 -1133.73 GPRESSAVG: 953500 505.272 -27.3169 94.7764 -29.5215 699.168 86.5905 86.0481 107.408 -1132.57 ENERGY: 953500 6457.1356 12258.8258 5065.4573 240.9097 -113576.1359 1142.9795 0.7505 0.0000 35148.5976 -53261.4799 307.9502 -88410.0775 -53072.2948 308.8346 -12220.4931 -33.5906 454103.5176 20.8595 23.9567 SMD 953600 -14.2341 -9.52754 -3.82693 0 0 -115.011 PRESSURE: 953600 -11921.1 -178.82 21.7598 -178.82 -11465.2 -79.4309 24.097 -74.5794 -13384.9 GPRESSURE: 953600 734.71 -123.418 -139.287 -186.614 726.975 107.901 146.927 -47.8958 -1345.77 PRESSAVG: 953600 582.725 -74.004 102.963 -74.004 599.469 28.6535 110.114 34.7851 -1200.54 GPRESSAVG: 953600 582.463 -88.9575 98.992 -71.0026 596.267 34.1919 125.202 26.3268 -1196.74 ENERGY: 953600 6433.6617 12204.1524 5051.9163 233.9728 -113462.5019 1124.1315 0.5052 0.0000 35173.1273 -53241.0348 308.1651 -88414.1621 -53055.2116 308.9044 -12257.0816 38.6391 454604.5580 -6.1163 -6.0046 SMD 953700 -14.7069 -9.19236 -4.02415 0 0 -46.8469 PRESSURE: 953700 -12145 -239.675 -108.105 -239.675 -11983.8 159.51 -106.081 170.064 -13834.3 GPRESSURE: 953700 502.385 -138.358 -68.8594 -203.24 340.599 69.5669 -105.775 192.537 -1876.6 PRESSAVG: 953700 599.781 -61.7615 85.1114 -61.7615 689.479 8.11576 87.0046 13.951 -1284.06 GPRESSAVG: 953700 603.19 -51.6456 96.1584 -49.149 696.346 2.7178 81.654 11.9829 -1292.06 ENERGY: 953700 6407.6295 12287.4719 5016.1034 244.9448 -113342.2385 1075.6221 2.4975 0.0000 35017.4132 -53290.5561 306.8008 -88307.9693 -53095.0819 308.0476 -12654.3799 -344.5378 454605.6088 1.7337 2.4934 SMD 953800 -14.989 -9.40902 -3.95186 0 0 -72.3066 PRESSURE: 953800 -11885.2 358.356 348.913 358.356 -12152.3 -126.944 350.187 -120.674 -13861.3 GPRESSURE: 953800 666.107 135.666 28.9093 95.9203 455.792 -159.224 76.7901 -137.502 -1473.04 PRESSAVG: 953800 675.615 -116.213 23.048 -116.213 652.334 13.1973 22.4975 21.5181 -1245.26 GPRESSAVG: 953800 672.409 -114.113 15.9096 -128.177 652.746 11.0097 21.4665 5.40445 -1241.18 ENERGY: 953800 6432.8805 12349.6348 5047.0505 266.7534 -113839.7095 1315.1949 0.5865 0.0000 35164.8007 -53262.8082 308.0921 -88427.6090 -53072.5578 308.0954 -12632.9419 -117.0462 454914.7915 27.5630 27.9911 SMD 953900 -14.7824 -9.24015 -3.59493 0 0 -196.651 PRESSURE: 953900 -11821.6 77.4435 173.698 77.4435 -11649.2 403.029 176.16 411.88 -13391.4 GPRESSURE: 953900 746.5 89.6668 86.391 -9.68896 792.341 60.0049 132.112 342.392 -1024.36 PRESSAVG: 953900 641.376 -3.99183 80.5235 -3.99183 499.876 81.2178 84.3665 88.181 -1072.47 GPRESSAVG: 953900 636.642 -10.7153 87.7316 -4.73011 483.058 80.1443 87.6598 106.58 -1073.27 ENERGY: 953900 6466.4129 12244.1623 5000.8434 261.1090 -113636.3843 1255.4105 0.9015 0.0000 35123.7632 -53283.7815 307.7326 -88407.5447 -53105.3476 308.6622 -12287.4168 171.4947 455678.6951 22.9276 15.4767 SMD 954000 -14.7359 -9.26668 -3.76589 0 0 -137.606 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 954000 WRITING COORDINATES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART COORDINATES PRESSURE: 954000 -11306.8 45.7627 19.7198 45.7627 -11882.9 340.595 24.8442 345.259 -13518.3 GPRESSURE: 954000 907.776 -66.1271 105.624 85.7263 695.609 241.313 124.799 259.433 -1096.79 PRESSAVG: 954000 732.672 -44.4141 31.3826 -44.4141 530.027 12.2917 36.3417 16.2003 -1244.99 GPRESSAVG: 954000 725.742 -42.5284 33.185 -44.2527 535.772 10.3843 40.2674 14.8244 -1240.03 TIMING: 954000 CPU: 21772.3, 0.0229957/step Wall: 21772.3, 0.0229957/step, 32.2323 hours remaining, 176.097656 MB of memory 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 6396.9839 12323.3136 4971.6021 225.2835 -113852.0175 1396.2015 1.4923 0.0000 35195.2031 -53341.9375 308.3585 -88537.1406 -53155.9917 309.0150 -12236.0086 168.8642 455110.0539 5.9035 7.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 954000 WRITING VELOCITIES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART VELOCITIES SMD 954100 -14.5777 -9.48918 -4.2481 0 -0 29.5629 PRESSURE: 954100 -11609.5 -2.42919 272.742 -2.42919 -11997.6 -113.543 276.181 -123.167 -13948.1 GPRESSURE: 954100 369.163 -56.0821 200.794 12.4345 388.217 -116.741 157.752 -148.709 -1801.18 PRESSAVG: 954100 577.501 -37.3807 44.9941 -37.3807 486.562 20.7686 47.9695 16.45 -1068.38 GPRESSAVG: 954100 587.966 -38.6071 40.5542 -20.0528 489.525 26.9088 46.2964 5.50436 -1072.68 ENERGY: 954100 6359.3448 12216.4658 5059.3177 251.6827 -113279.8436 925.2638 0.8100 0.0000 35140.9543 -53326.0046 307.8832 -88466.9589 -53132.6819 308.4108 -12518.3861 -347.9348 456973.1574 -1.4378 1.6034 SMD 954200 -14.0968 -9.36791 -4.26721 0 -0 35.8558 PRESSURE: 954200 -11869.3 -307.049 -614.622 -307.049 -11760.7 46.6434 -610.564 49.7642 -13492.2 GPRESSURE: 954200 263.2 -129.55 -408.447 -282.71 600.367 66.8285 -328.515 -37.5555 -1358.57 PRESSAVG: 954200 605.476 -49.3752 -19.9332 -49.3752 660.125 99.2305 -18.2229 94.8434 -1218.51 GPRESSAVG: 954200 594.676 -40.332 -25.8396 -65.5885 662.106 95.9365 -12.3353 94.326 -1214.51 ENERGY: 954200 6418.8552 12259.8229 4944.3979 243.7818 -113509.0927 1158.2302 1.3993 0.0000 35188.8905 -53293.7148 308.3032 -88482.6053 -53104.6909 308.8466 -12374.1008 -165.0006 455652.5898 15.6956 14.0902 SMD 954300 -13.833 -9.90346 -4.04004 0 0 -43.409 PRESSURE: 954300 -11752.7 -136.446 -139.027 -136.446 -11366.9 -41.7844 -143.527 -38.3215 -13178.6 GPRESSURE: 954300 884.68 -12.4929 260.311 -63.6315 821.237 -251.113 88.0211 -190.923 -791.537 PRESSAVG: 954300 390.761 -55.9155 -12.318 -55.9155 773.872 -76.2181 -11.1621 -73.2493 -1185.4 GPRESSAVG: 954300 401.003 -63.3945 -12.6986 -49.5961 765.62 -78.405 -15.6295 -62.7067 -1186.63 ENERGY: 954300 6376.1149 12223.7879 4994.0847 259.1888 -113825.0316 1443.9844 1.2534 0.0000 35169.7608 -53356.8569 308.1356 -88526.6178 -53166.7788 308.5303 -12099.4245 304.7930 455142.8547 -6.9209 -6.6701 SMD 954400 -14.23 -9.75513 -3.90878 0 0 -89.3578 PRESSURE: 954400 -11250.8 -315.306 -139.362 -315.306 -11463.1 -226.583 -148.981 -232.907 -12515.5 GPRESSURE: 954400 723.648 -65.0743 -139.529 -47.4035 754.239 -254.153 -42.0592 -279.615 -578.335 PRESSAVG: 954400 418.079 -40.8166 -34.0763 -40.8166 694.094 3.72689 -39.6613 2.41374 -1095.13 GPRESSAVG: 954400 408.329 -47.283 -24.4375 -33.4488 694.005 14.1724 -44.7069 -6.2792 -1097.56 ENERGY: 954400 6455.3582 12337.6827 4983.5094 257.2272 -113470.4536 1344.9352 1.0331 0.0000 34822.3926 -53268.3152 305.0921 -88090.7078 -53084.0056 307.9367 -11743.1216 299.8509 455542.2186 5.6797 1.5910 SMD 954500 -14.8851 -9.3051 -4.23997 0 -0 25.351 PRESSURE: 954500 -12134.2 -192.959 212.196 -192.959 -11781.5 204.167 209.586 189.47 -13395.7 GPRESSURE: 954500 223.408 -70.985 139.068 -100.977 714.507 55.9601 40.1866 188.669 -1303.18 PRESSAVG: 954500 424.941 -26.1949 52.165 -26.1949 647.317 -120.541 45.6337 -131.62 -1159.29 GPRESSAVG: 954500 422.74 -26.0843 51.5534 -28.4726 648.119 -129.236 37.5662 -121.77 -1157.63 ENERGY: 954500 6418.5701 12205.1314 4960.0772 254.8085 -113556.6701 1199.8292 0.7400 0.0000 35285.3425 -53232.1713 309.1482 -88517.5138 -53036.5521 307.8178 -12437.1419 -121.7553 455231.6645 -29.0116 -28.9242 SMD 954600 -14.7345 -9.38506 -3.59702 0 0 -198.356 PRESSURE: 954600 -11989 -237.884 -165.645 -237.884 -11919.7 162.318 -163.364 144.713 -13324.1 GPRESSURE: 954600 334.674 -109.74 -234.461 -62.4562 666.886 317.063 -113.758 267.333 -1156.73 PRESSAVG: 954600 378.263 18.5782 107.333 18.5782 668.568 12.5596 108.745 -7.77861 -1176.4 GPRESSAVG: 954600 384.775 16.9293 97.1682 14.164 675.674 11.1339 119.984 -10.0878 -1173.83 ENERGY: 954600 6494.6572 12162.3009 5059.2185 246.9588 -113389.0634 1101.4495 0.8848 0.0000 35167.6207 -53155.9730 308.1168 -88323.5937 -52966.7024 308.7492 -12410.9323 -51.7234 455335.9551 -43.1885 -37.7928 SMD 954700 -14.458 -9.17818 -3.42447 0 0 -258.648 PRESSURE: 954700 -12226.7 75.3149 67.6136 75.3149 -11660.1 -170.173 76.9 -170.285 -13199.2 GPRESSURE: 954700 266.803 35.4835 9.24078 149.271 498.145 -345.729 158.311 -237.978 -1178.96 PRESSAVG: 954700 506.118 -113.263 72.6288 -113.263 720.604 4.57068 78.3049 -2.33323 -1177.77 GPRESSAVG: 954700 506.634 -102.264 71.6877 -115.169 711.455 0.804547 86.9186 0.93906 -1180.24 ENERGY: 954700 6561.6295 12273.2522 5003.3771 247.3542 -113435.7495 1001.8363 0.2120 0.0000 35217.3116 -53130.7766 308.5522 -88348.0882 -52950.5266 309.0043 -12361.9853 -138.0031 455373.2136 16.3161 12.6154 SMD 954800 -14.6249 -9.29569 -3.98905 0 0 -62.8627 PRESSURE: 954800 -11197.3 -100.31 250.204 -100.31 -10848.1 -176.326 255.852 -168.966 -12449 GPRESSURE: 954800 1313.67 89.3051 262.717 -51.6795 1160.34 -243.081 96.4612 -228.017 -552.289 PRESSAVG: 954800 445.913 -35.0039 144.477 -35.0039 666.446 -144.061 152.392 -142.539 -1148.79 GPRESSAVG: 954800 440.207 -40.3228 167.386 -36.2125 672.367 -137.562 131.144 -150.797 -1151.71 ENERGY: 954800 6393.5910 12296.1537 5007.4521 238.6067 -113569.1417 1296.3858 0.2504 0.0000 35188.0839 -53148.6182 308.2961 -88336.7020 -52963.7706 308.7064 -11498.1430 640.5750 454938.2490 -12.1448 -13.0464 SMD 954900 -14.8908 -9.84253 -4.19436 0 -0 8.11542 PRESSURE: 954900 -12536.6 -309.201 300.375 -309.201 -11449.9 -519.621 313.637 -520.998 -13619 GPRESSURE: 954900 62.3494 8.27259 91.688 -259.549 699.266 -263.365 180.015 -311.152 -1603.67 PRESSAVG: 954900 475.524 -91.4544 166.455 -91.4544 721.283 -170.668 173.944 -167.354 -1205.28 GPRESSAVG: 954900 482.023 -94.7714 144.37 -87.7261 720.83 -166.92 190.58 -166.862 -1201.97 ENERGY: 954900 6446.6542 12212.8175 4949.9639 254.8427 -113675.9849 1300.4820 0.7594 0.0000 35375.2973 -53135.1678 309.9364 -88510.4651 -52948.6772 309.2678 -12535.1545 -280.6860 455051.9121 -2.8230 0.2954 SMD 955000 -14.2833 -9.78217 -3.87398 0 0 -103.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 955000 -11186.6 36.4751 223.595 36.4751 -10878.5 -498.493 249.858 -507.71 -13297.5 GPRESSURE: 955000 777.877 128.536 208.957 58.3114 1197.68 -273.64 141.308 -159.873 -1367.76 PRESSAVG: 955000 417.183 -59.0234 129.551 -59.0234 865.259 -20.8591 153.233 -27.0394 -1263.05 GPRESSAVG: 955000 408.445 -58.9753 141.422 -62.1183 862.809 -10.8882 144.856 -27.341 -1257.99 TIMING: 955000 CPU: 21795.3, 0.0229826/step Wall: 21795.3, 0.0229826/step, 32.2075 hours remaining, 176.097656 MB of memory 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 6506.6662 12191.5286 5022.4761 260.2072 -113580.4624 1219.6013 2.8122 0.0000 35235.9430 -53141.2278 308.7154 -88377.1708 -52954.3415 308.7370 -11787.5299 202.5990 454575.0412 6.4643 4.4215 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 -14.0287 -9.5186 -3.65877 0 0 -178.642 PRESSURE: 955100 -11721.8 6.46988 345.993 6.46988 -11342.1 -667.87 369.699 -679.624 -13442.8 GPRESSURE: 955100 401.184 -93.9379 238.513 29.9214 653.052 -408.221 5.98299 -441.334 -1316.29 PRESSAVG: 955100 481.235 -171.461 156.02 -171.461 761.5 -123.785 180.739 -134.042 -1253.38 GPRESSAVG: 955100 489.8 -165.876 159.062 -179.194 767.145 -141.213 186.264 -131.984 -1261.7 ENERGY: 955100 6540.8759 12277.2148 5019.4300 254.9976 -113632.2945 1111.5697 2.3987 0.0000 35229.8164 -53195.9913 308.6617 -88425.8077 -53001.9027 308.9533 -12168.9124 -87.3520 455087.1923 -3.5471 -1.5865 SMD 955200 -14.3023 -10.1045 -4.01963 0 0 -53.6274 PRESSURE: 955200 -12099.6 -422.112 115.114 -422.112 -11224.4 -48.3758 131.323 -52.8649 -14077.8 GPRESSURE: 955200 307.707 -303.962 139.001 -275.808 953.668 -143.622 -75.9831 124.051 -1465.73 PRESSAVG: 955200 580.361 -87.2106 218.091 -87.2106 808.887 -85.0016 237.963 -94.1685 -1414.54 GPRESSAVG: 955200 584.428 -86.4286 214.555 -87.6438 801.056 -85.7924 236.256 -94.8692 -1405.15 ENERGY: 955200 6446.2173 12172.9032 4983.4984 237.7738 -113607.5563 1187.8778 1.5037 0.0000 35398.4649 -53179.3171 310.1393 -88577.7820 -52986.0432 309.5797 -12467.2349 -68.1172 454524.6875 -8.4308 -6.5541 SMD 955300 -14.5451 -9.87428 -4.09496 0 0 -27.805 PRESSURE: 955300 -12034.4 -12.4459 38.2911 -12.4459 -11700.7 -37.9487 54.2977 -38.6169 -13380.3 GPRESSURE: 955300 665.362 -106.689 109.427 92.0209 626.621 -120.126 99.0254 -143.771 -1185.55 PRESSAVG: 955300 561.346 -181.476 158.702 -181.476 746.154 -90.2595 175.972 -92.1942 -1368.19 GPRESSAVG: 955300 563.448 -183.817 161.656 -179.47 747.085 -89.5575 181.737 -94.0798 -1373.14 ENERGY: 955300 6517.0947 12207.1087 5024.9004 243.4142 -113433.4721 1087.5342 1.9541 0.0000 35164.7455 -53186.7203 308.0916 -88351.4657 -53000.8170 309.0266 -12371.7792 35.4774 454479.3014 -20.2290 -20.8682 SMD 955400 -14.5658 -9.30532 -3.70507 0 0 -163.599 PRESSURE: 955400 -12425.8 -291.287 -12.3994 -291.287 -11684.2 -105.146 3.70163 -101.306 -13665.5 GPRESSURE: 955400 75.085 -291.203 57.812 -207.208 439.795 -169.516 136.358 -118.98 -1280.79 PRESSAVG: 955400 532.112 -101.268 182.392 -101.268 687.222 -91.0171 196.813 -89.7364 -1233.45 GPRESSAVG: 955400 519.117 -103.321 171.882 -94.9215 693.712 -88.881 190.175 -85.6876 -1232.2 ENERGY: 955400 6546.5505 12183.3409 4999.4185 261.8684 -113371.5663 1041.8597 1.9856 0.0000 35267.7686 -53068.7743 308.9943 -88336.5429 -52885.1705 309.5591 -12591.8380 -255.3022 454845.1542 -4.7039 -6.4576 SMD 955500 -15.0857 -9.54716 -3.52264 0 0 -227.321 PRESSURE: 955500 -12081.3 297.921 262.422 297.921 -11615 189.229 275.413 197.395 -13330.4 GPRESSURE: 955500 149.845 86.723 122.504 74.9276 214.052 -46.9643 317.909 115.883 -1171.01 PRESSAVG: 955500 413.647 -111.997 137.021 -111.997 840.105 -50.6934 150.172 -47.4983 -1238.14 GPRESSAVG: 955500 415.93 -107.035 135.329 -112.336 836.266 -52.3633 147.738 -47.6091 -1246.29 ENERGY: 955500 6520.7447 12227.7742 5011.3998 239.6723 -113414.3062 1025.2753 2.5096 0.0000 35279.8684 -53107.0619 309.1003 -88386.9303 -52917.3831 309.8482 -12342.2223 -269.0376 456002.1310 5.2049 1.9693 SMD 955600 -14.5819 -9.38882 -3.61782 0 0 -194.604 PRESSURE: 955600 -11738.4 -105.608 173.487 -105.608 -10966.7 104.779 186.809 109.19 -13304.7 GPRESSURE: 955600 383.339 -67.8219 112.661 -194.517 1062.82 133.532 94.5 33.5029 -1079.62 PRESSAVG: 955600 479.989 -52.733 239.901 -52.733 776.903 -4.56157 251.982 1.07244 -1253.79 GPRESSAVG: 955600 486.394 -58.3209 249.458 -47.0629 779.371 4.51977 246.048 -3.76062 -1256.9 ENERGY: 955600 6508.3347 12234.6229 5098.3136 232.3543 -113516.4585 1105.0785 1.9798 0.0000 35068.5135 -53267.2612 307.2485 -88335.7747 -53076.3521 308.8465 -12003.2796 122.1791 454648.7213 1.0357 2.9548 SMD 955700 -14.2185 -9.84918 -4.10268 0 0 -26.5144 PRESSURE: 955700 -11456.6 100.585 383.46 100.585 -10656.7 -59.6292 391.613 -53.9657 -12809.2 GPRESSURE: 955700 742.241 -125.948 257.705 -133.282 1515.24 152.1 264.376 45.9956 -630.112 PRESSAVG: 955700 514.007 -23.3784 192.494 -23.3784 846.775 -79.853 202.866 -73.1418 -1321.93 GPRESSAVG: 955700 508.943 -27.4136 196.808 -33.5782 839.228 -78.7587 205.651 -71.2952 -1304.76 ENERGY: 955700 6458.5070 12102.4231 4996.6003 252.9128 -113735.5392 1385.7953 1.4067 0.0000 35179.8206 -53358.0733 308.2237 -88537.8939 -53170.6000 307.9434 -11640.8153 542.4566 453529.2851 12.9519 14.4712 SMD 955800 -14.5521 -9.64628 -4.14907 0 0 -10.7444 PRESSURE: 955800 -12276.1 -109.872 325.209 -109.872 -11567.4 -37.8536 335.281 -24.534 -13877.1 GPRESSURE: 955800 26.7907 -114.407 186.895 -251.684 659.619 6.96238 273.858 -95.5694 -1600.94 PRESSAVG: 955800 498.796 -57.2146 197.251 -57.2146 773.391 72.6364 206.432 83.6184 -1354.09 GPRESSAVG: 955800 497.208 -40.645 189.942 -60.034 781.927 66.8628 215.3 85.4654 -1359.96 ENERGY: 955800 6364.3822 12239.9537 4999.6063 250.2656 -113539.2971 1089.2626 1.2853 0.0000 35249.2356 -53345.3057 308.8319 -88594.5413 -53155.4931 307.7174 -12573.5467 -304.8425 455020.9426 -27.3015 -26.9414 SMD 955900 -14.8074 -9.30506 -4.02849 0 0 -52.9797 PRESSURE: 955900 -11657.3 105.316 418.234 105.316 -10855.2 119.971 424.108 132.886 -13740.9 GPRESSURE: 955900 709.23 -71.2365 405.546 -59.1238 1136.3 43.8158 472.557 114.823 -1207.59 PRESSAVG: 955900 612.771 -110.769 245.018 -110.769 677.854 31.7824 252.579 43.7269 -1237.86 GPRESSAVG: 955900 611.631 -122.904 237.02 -106.604 685.823 25.6912 256.7 47.6336 -1240.37 ENERGY: 955900 6433.7421 12156.7474 5056.0263 245.9422 -113585.3083 1159.8960 1.6576 0.0000 35122.7436 -53408.5532 307.7236 -88531.2967 -53215.9231 307.6575 -12084.4443 212.6466 453765.3298 17.5897 19.0271 SMD 956000 -14.8612 -9.22783 -3.77544 0 0 -141.238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 956000 -11955.6 253.737 151.226 253.737 -11896.2 -120.823 165.563 -111.932 -14021.5 GPRESSURE: 956000 223.521 58.057 333.143 14.5226 307.902 -110.435 308.236 -157.276 -1654.67 PRESSAVG: 956000 613.217 -80.1055 150.885 -80.1055 709.233 11.2982 159.5 19.2574 -1342.45 GPRESSAVG: 956000 609.8 -71.5447 169.829 -71.4098 698.313 17.6001 157.24 13.6425 -1340.73 TIMING: 956000 CPU: 21818.1, 0.022848/step Wall: 21818.1, 0.022848/step, 32.0125 hours remaining, 176.097656 MB of memory 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 6520.7313 12169.5577 5021.3026 257.0809 -113471.4550 1004.5213 2.6802 0.0000 35017.0801 -53478.5008 306.7979 -88495.5809 -53291.2099 307.9285 -12624.4258 -374.4148 454013.4803 -6.6654 -10.8711 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 -14.7016 -9.38009 -3.48621 0 0 -242.061 PRESSURE: 956100 -11574 -293.977 -158.348 -293.977 -11721.1 -208.298 -150.631 -202.759 -13279.9 GPRESSURE: 956100 1001.71 -336.631 -192.955 -547.197 909.385 39.2522 74.2053 41.2191 -837.331 PRESSAVG: 956100 669.414 -87.8161 168.956 -87.8161 607.869 26.2823 179.633 34.9797 -1290.93 GPRESSAVG: 956100 669.105 -106.258 160.968 -92.5159 610.515 22.5611 180.646 33.1945 -1284.68 ENERGY: 956100 6510.7860 12215.7433 4981.1899 244.2397 -113925.1565 1340.4497 1.3398 0.0000 35123.8158 -53507.5923 307.7330 -88631.4081 -53327.1077 308.0444 -12191.6679 357.9210 453379.5458 -4.5486 -1.6875 SMD 956200 -14.3849 -9.43807 -3.54259 0 0 -222.821 PRESSURE: 956200 -11090.1 -119.029 110.404 -119.029 -11311.3 -120.068 116.189 -106.061 -13360.2 GPRESSURE: 956200 879.578 -103.96 115.849 -204.051 1319.12 -79.6737 235.124 -55.8226 -1283.31 PRESSAVG: 956200 646.163 -107.275 140.559 -107.275 715.986 3.52639 144.727 12.358 -1344.34 GPRESSAVG: 956200 640.735 -99.737 143.244 -105.464 718.378 1.86428 139.669 22.5467 -1347.85 ENERGY: 956200 6423.2509 12196.2092 4977.4466 237.3531 -113835.7187 1275.6605 1.4014 0.0000 35214.4839 -53509.9131 308.5274 -88724.3970 -53324.3426 307.8836 -11920.5299 305.1297 454660.0927 5.9358 3.7542 LDB: ============= START OF LOAD BALANCING ============== 21831.4 LDB: ============== END OF LOAD BALANCING =============== 21831.4 SMD 956300 -14.5155 -9.46371 -4.0058 0 0 -62.2533 PRESSURE: 956300 -11881.3 -243.611 325.73 -243.611 -11885.1 -22.3114 333.991 -8.79033 -13506.7 GPRESSURE: 956300 60.1734 -260.622 304.187 -178.356 99.7733 58.3593 449.205 46.7774 -1446.81 PRESSAVG: 956300 533.808 -162.612 125.556 -162.612 620.279 -79.7355 133.026 -66.3223 -1222.62 GPRESSAVG: 956300 542.044 -160.259 122.539 -165.934 616.533 -78.7956 121.555 -80.7564 -1235.07 ENERGY: 956300 6438.7738 12132.5956 4980.8450 232.9798 -113584.9475 1241.1265 2.7309 0.0000 35029.0691 -53526.8268 306.9029 -88555.8959 -53346.2673 308.0714 -12424.3322 -428.9558 455474.0114 -22.8434 -25.4961 LDB: ============= START OF LOAD BALANCING ============== 21833.6 LDB: TIME 21833.6 LOAD: AVG 1.56786 MAX 1.61068 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28855 LDB: TIME 21833.6 LOAD: AVG 1.56786 MAX 1.61068 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28855 LDB: ============== END OF LOAD BALANCING =============== 21833.6 SMD 956400 -14.6172 -9.98441 -4.3858 0 -0 69.4103 PRESSURE: 956400 -10934.3 5.22564 111.099 5.22564 -10966 -25.5129 116.885 -13.9306 -12933.3 GPRESSURE: 956400 1237.55 -104.568 100.859 -22.6959 858.717 -63.7242 35.9171 112.681 -787.061 PRESSAVG: 956400 651.762 -112.375 109.015 -112.375 623.034 24.854 113.728 39.4496 -1214.21 GPRESSAVG: 956400 653.127 -113.499 118.286 -114.168 618.883 25.8895 109.892 45.5345 -1203.22 ENERGY: 956400 6361.1018 12297.5176 4916.0087 231.9818 -113779.8017 1459.8986 2.4449 0.0000 35088.8392 -53422.0090 307.4266 -88510.8482 -53229.8343 308.5852 -11611.2340 436.4022 454780.6131 20.1961 22.9288 SMD 956500 -14.6094 -9.75618 -4.31342 0 -0 43.9185 PRESSURE: 956500 -11963.9 -40.1116 357.677 -40.1116 -11574.2 -104.496 362.956 -97.9781 -12724.3 GPRESSURE: 956500 505.129 -39.6549 224.873 8.61006 808.1 -29.2887 185.47 -13.8968 -609.536 PRESSAVG: 956500 637.488 -98.7995 147.691 -98.7995 597.723 11.5088 156.15 20.3971 -1280.24 GPRESSAVG: 956500 644.896 -99.6866 136.291 -95.0924 599.171 17.1329 173.369 17.6688 -1276.32 ENERGY: 956500 6362.1175 12154.4798 5025.3963 243.0723 -113889.4617 1485.3163 1.8759 0.0000 35206.5528 -53410.6506 308.4579 -88617.2035 -53218.6043 307.6756 -12087.4613 234.5643 454996.1899 -15.0081 -10.7501 SMD 956600 -14.8263 -9.37182 -3.78345 0 0 -140.538 PRESSURE: 956600 -11486.1 -91.3514 88.0917 -91.3514 -11960.7 -80.8 97.0225 -79.6034 -13051.1 GPRESSURE: 956600 787.368 13.2279 -31.4737 -115.876 669.236 -80.2133 146.068 38.823 -884.733 PRESSAVG: 956600 620.667 -51.4858 110 -51.4858 588.495 -52.9425 119.053 -49.1511 -1138.61 GPRESSAVG: 956600 619.536 -50.7327 112.393 -67.6312 585.657 -58.2796 107.556 -56.9326 -1141.52 ENERGY: 956600 6426.1628 12270.1453 4997.9690 241.4011 -113765.6795 1315.3780 0.6796 0.0000 35098.1976 -53415.7461 307.5086 -88513.9437 -53227.2724 308.4497 -12165.9588 190.6233 455642.9877 23.5177 21.2252 SMD 956700 -14.6899 -9.17829 -3.36054 0 0 -287.803 PRESSURE: 956700 -11889.7 -66.5321 135.107 -66.5321 -11875.1 422.474 147.836 425.979 -13451.5 GPRESSURE: 956700 456.316 99.8897 17.7084 124.777 396.964 178.057 157.707 166.289 -1247.52 PRESSAVG: 956700 703.559 96.094 52.5236 96.094 540.361 -63.3588 64.3196 -63.428 -1236.53 GPRESSAVG: 956700 690.475 92.1277 43.5584 106.908 548.307 -61.7035 69.9276 -61.2252 -1239.84 ENERGY: 956700 6425.9861 12377.9183 4992.5813 222.1211 -113566.4853 1097.8569 1.5835 0.0000 34983.3042 -53465.1338 306.5020 -88448.4380 -53277.8704 307.5699 -12405.4679 -131.4132 455753.8222 2.4636 -0.3517 SMD 956800 -14.6205 -9.49547 -3.51958 0 0 -232.901 PRESSURE: 956800 -12066.8 -126.299 -14.2216 -126.299 -11620.1 211.752 -2.4089 212.841 -13232.9 GPRESSURE: 956800 573.322 -88.5451 69.949 -28.7389 667.167 141.327 124.1 106.323 -1003.96 PRESSAVG: 956800 548.465 37.4896 140.916 37.4896 619.29 23.9683 155.149 25.9098 -1284.31 GPRESSAVG: 956800 562.315 36.7429 149.306 42.8868 616.592 24.0331 159.702 29.776 -1285.48 ENERGY: 956800 6393.2055 12202.7537 5033.7383 254.0649 -113847.7932 1198.4455 3.1916 0.0000 35212.6722 -53549.7214 308.5115 -88762.3936 -53356.1833 308.1214 -12306.5650 78.8435 453989.4611 -38.8522 -35.5242 SMD 956900 -14.7294 -9.30398 -4.13549 0 0 -19.2831 PRESSURE: 956900 -12153.1 76.6864 -244.023 76.6864 -12016.9 -196.305 -232.589 -190.906 -14039.6 GPRESSURE: 956900 241.488 9.58289 -77.6845 -91.4956 172.92 -93.5379 -4.16419 -26.1599 -1806.92 PRESSAVG: 956900 699.596 -10.5768 14.6946 -10.5768 560.859 -45.3576 27.9686 -41.9942 -1300.13 GPRESSAVG: 956900 689.47 -15.6269 24.7009 -10.234 548.101 -41.5316 25.8098 -32.6384 -1300.58 ENERGY: 956900 6433.3661 12292.3884 5048.6188 248.0897 -113578.1112 922.1115 3.5096 0.0000 35095.5378 -53534.4894 307.4853 -88630.0272 -53341.0344 307.7052 -12736.5267 -464.1697 454831.7953 -13.2254 -21.0016 SMD 957000 -14.5888 -9.03143 -4.77515 0 -0 202.582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 957000 -11028 327.19 -148.226 327.19 -11645.7 -69.3973 -141.698 -59.0731 -12751.9 GPRESSURE: 957000 1036.27 225.387 -159.667 262.583 797.304 14.8198 71.6737 9.35838 -457.725 PRESSAVG: 957000 616.808 -20.9316 29.874 -20.9316 572.034 -15.4621 36.8986 -8.25026 -1135.28 GPRESSAVG: 957000 617.351 -4.27629 12.9195 -21.3809 585.398 -12.0006 35.1998 -18.7039 -1136.15 TIMING: 957000 CPU: 21841, 0.0228294/step Wall: 21841, 0.0228294/step, 31.9802 hours remaining, 176.097656 MB of memory 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 6482.5498 12317.4693 5024.8278 256.0993 -113891.7960 1418.4068 3.0933 0.0000 34968.8850 -53420.4646 306.3756 -88389.3497 -53240.3127 308.0653 -11808.5141 458.6168 453775.6003 17.8539 22.1982 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 -14.4314 -9.54545 -4.57544 0 -0 132.857 PRESSURE: 957100 -11490.7 -11.9235 175.937 -11.9235 -11675.5 96.228 191.45 103.116 -13827.4 GPRESSURE: 957100 467.187 -149.376 118.116 11.8071 434.937 32.3089 191.824 111.173 -1756.36 PRESSAVG: 957100 580.153 -99.2867 -1.70009 -99.2867 592.241 36.3406 10.3097 43.5808 -1223.18 GPRESSAVG: 957100 573.721 -101.653 1.13079 -101.27 596.262 28.0872 4.05322 47.8871 -1222.17 ENERGY: 957100 6519.6910 12281.5968 4989.6480 251.6035 -113683.4701 1277.9825 2.6919 0.0000 35008.7691 -53351.4873 306.7251 -88360.2564 -53170.2035 308.5399 -12331.2086 -284.7442 455186.2261 -16.9271 -17.3957 SMD 957200 -14.2818 -9.92679 -3.89773 0 0 -102.922 PRESSURE: 957200 -12227.8 -254.39 513.032 -254.39 -11349.7 -182.434 524.367 -173.017 -13495 GPRESSURE: 957200 332.667 -142.39 364.658 -278.36 746.744 -192.647 414.605 -42.8276 -1346.33 PRESSAVG: 957200 560.853 42.289 100.705 42.289 689.722 79.6628 114.245 90.4801 -1256.87 GPRESSAVG: 957200 581.339 37.6925 99.5383 41.9288 683.085 84.3757 126.401 96.8803 -1261.56 ENERGY: 957200 6370.8283 12224.4782 4964.0084 257.5547 -113452.2245 979.7363 0.9608 0.0000 35382.5063 -53272.1514 309.9995 -88654.6576 -53083.2416 308.9158 -12357.4958 -88.9739 453704.6658 -2.0995 0.9556 SMD 957300 -14.2611 -9.4341 -3.14738 0 0 -363.937 PRESSURE: 957300 -11370.6 248.239 145.305 248.239 -11521.7 -54.34 156.932 -45.1576 -13288.1 GPRESSURE: 957300 948.622 39.8435 55.461 1.36614 735.674 40.6808 18.6548 1.72538 -1324 PRESSAVG: 957300 599.23 -45.5931 31.5175 -45.5931 761.867 64.7349 41.5211 74.2567 -1408.24 GPRESSAVG: 957300 596.539 -53.2649 42.486 -48.1221 761.789 64.7181 40.0431 67.1455 -1398.9 ENERGY: 957300 6381.6229 12390.0931 4947.6420 242.8577 -113584.9694 1033.8876 1.6842 0.0000 35236.2939 -53350.8881 308.7185 -88587.1820 -53164.6570 309.6358 -12060.1135 120.0973 453632.0952 -15.7139 -13.5237 SMD 957400 -15.0988 -9.50221 -3.51591 0 0 -236.258 PRESSURE: 957400 -12074.6 -46.4738 -385.255 -46.4738 -11344.6 -57.5072 -368.755 -45.9281 -13363.1 GPRESSURE: 957400 303.665 -0.391137 -131.649 10.4546 573.225 44.3089 78.2749 -63.6247 -1425 PRESSAVG: 957400 559.734 -14.5413 103.561 -14.5413 632.635 155.466 117.543 166.64 -1195.72 GPRESSAVG: 957400 554.264 -13.84 94.1914 -7.45843 639.438 153.062 126.938 165.417 -1203.77 ENERGY: 957400 6461.1806 12360.3382 5015.3225 248.4148 -113583.6947 1108.0451 1.6962 0.0000 35138.6328 -53250.0645 307.8628 -88388.6973 -53062.0564 308.5656 -12260.7970 -182.7037 453278.6032 -1.1158 -3.3575 SMD 957500 -15.0343 -9.78779 -4.0663 0 0 -45.4058 PRESSURE: 957500 -11518.5 -184.885 -146.997 -184.885 -11436.7 156.957 -141.155 164.892 -12683.5 GPRESSURE: 957500 1067.65 -32.7754 83.0891 105.237 900.802 252.617 36.2599 273.924 -547.246 PRESSAVG: 957500 528.082 -26.398 50.4117 -26.398 662.844 157.209 60.3237 165.956 -1221.21 GPRESSAVG: 957500 529.549 -19.358 55.2506 -30.6902 667.865 149.221 57.8136 160.78 -1219.44 ENERGY: 957500 6418.5271 12486.0961 5085.1160 249.5339 -113813.1362 1280.9235 0.8969 0.0000 35037.9461 -53254.0966 306.9807 -88292.0427 -53068.2055 309.5050 -11879.5605 473.7367 452899.8876 -10.0952 -7.3435 SMD 957600 -14.6859 -9.74701 -4.34886 0 -0 52.4078 PRESSURE: 957600 -12172.9 -191.934 139.262 -191.934 -12065 158.404 143.016 166.961 -13303.7 GPRESSURE: 957600 496.75 -167.316 253.729 -135.929 94.4787 117.238 164.315 22.4475 -1161.61 PRESSAVG: 957600 684.566 -27.8173 -26.3849 -27.8173 604.347 120.201 -21.9292 126.464 -1179.68 GPRESSAVG: 957600 679.704 -20.6019 -24.0425 -24.1496 597.162 122.197 -31.1342 129.844 -1165.69 ENERGY: 957600 6472.6505 12397.7021 5015.7320 239.2719 -113553.0635 1111.5450 1.3724 0.0000 35097.6580 -53217.1317 307.5039 -88314.7897 -53031.9732 309.2177 -12513.8691 -190.1264 454068.3622 36.4120 37.0578 SMD 957700 -14.7768 -9.37204 -4.44298 0 -0 84.7564 PRESSURE: 957700 -11871.1 -9.81116 165.487 -9.81116 -11600.3 424.556 169.505 432.343 -13182.2 GPRESSURE: 957700 716.494 -10.1778 104.037 65.5219 975.496 167.872 170.232 106.506 -1012.27 PRESSAVG: 957700 532.251 -70.2893 149.451 -70.2893 725.136 13.5343 153.344 24.8324 -1125.49 GPRESSAVG: 957700 528.99 -69.7105 142.047 -68.6258 723.152 16.876 154.637 25.4234 -1134.75 ENERGY: 957700 6403.0896 12422.7437 5017.7489 260.7504 -113506.9655 1019.4233 1.3509 0.0000 35186.0837 -53195.7749 308.2786 -88381.8587 -53013.5231 309.0716 -12217.8876 226.5738 453942.9378 43.9654 39.1301 SMD 957800 -14.7228 -9.81869 -4.13732 0 0 -21.7762 PRESSURE: 957800 -11523 147.281 82.7654 147.281 -11456.3 547.069 93.5062 558.511 -13269.6 GPRESSURE: 957800 865.681 -38.3513 0.360388 276.107 1062.62 260.359 -79.9898 116.166 -842.326 PRESSAVG: 957800 688.651 -6.85615 2.441 -6.85615 584.671 80.8241 7.94155 91.3532 -1237.5 GPRESSAVG: 957800 685.536 -7.94278 5.88922 -16.2807 585.505 80.2273 2.64032 74.8487 -1241.11 ENERGY: 957800 6478.6390 12342.7792 4994.2052 246.5670 -113914.9885 1311.4231 1.3356 0.0000 35286.6107 -53253.4287 309.1593 -88540.0394 -53070.9024 308.4791 -12082.9587 361.9928 454000.5151 11.9393 9.9781 SMD 957900 -14.4637 -9.53285 -3.57355 0 0 -217.974 PRESSURE: 957900 -11047.7 -75.4187 -54.2289 -75.4187 -11246.1 206.42 -35.7328 218.069 -12676.1 GPRESSURE: 957900 1204.76 180.483 -106.59 149.473 1120.19 22.4651 -48.3782 3.21231 -442.158 PRESSAVG: 957900 576.524 -17.9317 -23.421 -17.9317 606.54 95.3012 -4.4056 105.273 -1179.15 GPRESSAVG: 957900 572.841 -33.3134 -18.438 -14.9975 613.094 96.0656 -12.6437 124.856 -1172.55 ENERGY: 957900 6478.0502 12258.2071 5016.0123 247.1163 -114123.1503 1565.2393 1.9781 0.0000 35275.4190 -53281.1280 309.0613 -88556.5470 -53099.0018 309.3479 -11656.6453 627.5953 453865.7447 1.3037 4.4627 SMD 958000 -14.7301 -9.26157 -3.48621 0 0 -248.661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 958000 -11508.7 -386.452 -189.609 -386.452 -11806 318.211 -170.112 319.56 -13611.4 GPRESSURE: 958000 539.525 -121.452 -52.9428 -81.6247 492.045 42.562 -163.46 93.1062 -1548.21 PRESSAVG: 958000 538.424 -27.672 22.9361 -27.672 621.68 96.6704 43.7574 105.037 -1096.91 GPRESSAVG: 958000 541.683 -16.1429 20.0418 -30.8575 615.977 99.7962 47.6468 108.855 -1104.01 TIMING: 958000 CPU: 21863.8, 0.0228198/step Wall: 21863.8, 0.0228198/step, 31.9604 hours remaining, 176.097656 MB of memory 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 6424.3403 12268.7270 5045.2590 237.4143 -113610.7397 1214.1108 2.3235 0.0000 35270.2502 -53148.3146 309.0160 -88418.5648 -52964.0300 309.2765 -12308.6893 -172.2125 456331.7452 21.0643 17.8842 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 -14.7914 -9.52459 -3.64387 0 0 -194.239 PRESSURE: 958100 -11450.2 -0.0850251 43.256 -0.0850251 -11534.5 338.997 62.242 340.752 -13358.7 GPRESSURE: 958100 535.698 193.471 169.52 55.4825 778.562 140.158 -59.2073 123.21 -952.486 PRESSAVG: 958100 536.861 70.3303 -15.6047 70.3303 635.291 84.3153 1.32973 85.6677 -1200.08 GPRESSAVG: 958100 549.74 62.0435 -18.2271 79.8132 627.245 90.7806 6.47773 76.3255 -1197.08 ENERGY: 958100 6410.5172 12243.7115 5027.0313 248.3600 -113663.8317 1261.9354 1.9862 0.0000 35191.5056 -53278.7847 308.3261 -88470.2902 -53094.0926 309.3691 -12114.4455 120.5913 455337.3249 -9.3091 -6.6989 SMD 958200 -14.6992 -9.45193 -3.95075 0 0 -87.9761 PRESSURE: 958200 -11357.9 14.7035 15.4996 14.7035 -11551.7 546.06 34.8107 552.737 -13355.1 GPRESSURE: 958200 935.302 -140.636 212.219 -216.289 645.107 304.913 99.1239 194.268 -1020.78 PRESSAVG: 958200 697.2 -57.8436 26.8899 -57.8436 640.693 130.575 48.3867 127.77 -1254.13 GPRESSAVG: 958200 688.333 -52.7324 21.7716 -67.3543 649.295 116.986 60.675 128.219 -1248.27 ENERGY: 958200 6325.3991 12135.2556 5064.1616 244.8092 -113708.2416 1364.2603 2.6503 0.0000 35291.6555 -53280.0501 309.2035 -88571.7056 -53083.7672 308.8941 -12088.2220 186.5445 454211.7741 27.9225 29.7860 SMD 958300 -14.7982 -9.3916 -4.2955 0 -0 31.4395 PRESSURE: 958300 -11784.7 -127.33 -152.795 -127.33 -12160.6 319.633 -141.349 322.67 -13938.6 GPRESSURE: 958300 434.517 14.5448 -141.945 33.8389 348.496 49.2175 -7.19392 -104.466 -1523.32 PRESSAVG: 958300 555.173 45.6685 -71.7779 45.6685 684.165 151.059 -57.5269 155.076 -1234.32 GPRESSAVG: 958300 557.172 38.9002 -66.7249 44.8265 683.343 154.299 -63.8341 159.924 -1236.21 ENERGY: 958300 6479.6465 12209.2217 5060.2107 253.1042 -113524.6544 1046.7997 2.2489 0.0000 35110.1755 -53363.2472 307.6135 -88473.4227 -53174.7790 309.0908 -12627.9681 -246.7702 455114.6872 1.6712 1.4349 SMD 958400 -15.068 -9.44937 -4.43745 0 -0 80.404 PRESSURE: 958400 -11591.4 -153.627 208.179 -153.627 -11298.9 252.146 221.632 255.291 -13564.1 GPRESSURE: 958400 765.532 147.432 213.538 11.5818 1003.33 306.392 336.606 130.335 -1186.05 PRESSAVG: 958400 611.1 -86.6376 61.2495 -86.6376 690.725 111.447 75.4971 118.003 -1295.02 GPRESSAVG: 958400 606.203 -88.9582 58.2395 -76.1316 688.15 114.743 71.8134 119.706 -1298.5 ENERGY: 958400 6371.7267 12305.6104 5056.4336 260.7362 -113625.0652 1158.1505 3.3891 0.0000 35174.4179 -53294.6007 308.1764 -88469.0187 -53099.5965 309.2817 -12151.4709 194.2698 454901.4074 2.2676 -1.3814 SMD 958500 -14.5616 -9.38314 -3.83526 0 0 -129.14 PRESSURE: 958500 -11849.5 -34.9019 87.8501 -34.9019 -11461.8 -37.4235 96.4623 -42.2117 -13523.2 GPRESSURE: 958500 403.214 115.872 139.131 88.5131 551.323 58.5351 87.5634 -71.0644 -1280.12 PRESSAVG: 958500 712.183 -26.1802 35.6586 -26.1802 499.252 62.4269 45.4574 61.4356 -1188.36 GPRESSAVG: 958500 720.022 -18.4528 40.9267 -17.6959 492.654 63.5869 50.4725 47.5954 -1190.22 ENERGY: 958500 6413.6990 12117.1912 5052.8782 240.6685 -113757.3117 1257.8478 2.2061 0.0000 35317.1800 -53355.6409 309.4272 -88672.8209 -53164.6721 308.8964 -12278.1457 -108.5288 454118.7039 7.6902 7.4841 SMD 958600 -14.5613 -9.54153 -3.49345 0 0 -248.231 PRESSURE: 958600 -11821.1 -227.981 -207.282 -227.981 -11674.8 73.6869 -193.84 69.3065 -13243.2 GPRESSURE: 958600 488.563 -241.3 -176.788 -17.0408 839.356 -33.6782 -74.0287 132.959 -1024.14 PRESSAVG: 958600 635.401 -50.3226 90.2492 -50.3226 619.907 78.5762 100.545 74.3418 -1238.44 GPRESSAVG: 958600 629.576 -55.5769 93.7028 -63.3882 629.312 78.3647 98.4131 85.0883 -1238.55 ENERGY: 958600 6417.7638 12294.5134 5058.6002 229.5446 -113451.4326 987.6319 1.0782 0.0000 35105.6457 -53356.6547 307.5738 -88462.3004 -53167.1953 308.4123 -12246.3812 101.2613 454686.1362 5.6229 6.7797 SMD 958700 -14.8858 -9.27628 -3.7186 0 0 -170.363 PRESSURE: 958700 -11916.3 -304.08 -46.5833 -304.08 -11757.5 282.245 -32.8848 280.215 -13504.5 GPRESSURE: 958700 592.535 -235.8 -54.9579 -261.451 601.796 138.352 -35.5529 159.684 -1378.8 PRESSAVG: 958700 619.961 -163.743 9.10242 -163.743 645.285 55.6978 24.8074 52.821 -1253.24 GPRESSAVG: 958700 620.625 -159.274 12.6014 -169.877 646.535 59.7958 25.9233 58.6848 -1253.47 ENERGY: 958700 6404.9084 12272.3531 5096.4151 257.0404 -113339.0813 971.1512 1.1158 0.0000 35033.0354 -53303.0619 306.9377 -88336.0973 -53109.2523 307.9873 -12392.7769 -61.4886 455111.9136 4.0007 4.5627 SMD 958800 -14.46 -9.91765 -3.79727 0 0 -143.381 PRESSURE: 958800 -11802.3 -32.8433 24.9141 -32.8433 -11376.8 52.9584 36.6841 60.1093 -13885.5 GPRESSURE: 958800 367.501 -56.2535 91.6506 47.0483 621.149 56.8837 -64.3498 227.171 -1634.82 PRESSAVG: 958800 704.275 -176.67 92.3626 -176.67 507.795 88.0735 106.375 91.1485 -1347.29 GPRESSAVG: 958800 700.88 -178.442 80.443 -173.489 505.107 89.8544 103.28 78.6812 -1346.81 ENERGY: 958800 6439.3657 12194.5647 5028.7794 213.0313 -113996.9057 1371.0715 1.2987 0.0000 35421.8920 -53326.9023 310.3446 -88748.7942 -53138.4150 308.0907 -12354.8822 -215.3897 454817.5924 -45.0720 -46.9415 SMD 958900 -14.0063 -9.62807 -4.0816 0 0 -44.9527 PRESSURE: 958900 -11153.5 -51.7435 117.378 -51.7435 -10856.7 -215.383 129.041 -197.927 -12882 GPRESSURE: 958900 1240.14 -265.194 -41.8619 -188.187 1302.77 -318.295 -19.1342 -197.602 -571.707 PRESSAVG: 958900 702.703 -141.469 169.447 -141.469 746.825 -79.6461 180.68 -69.3301 -1346.47 GPRESSAVG: 958900 706.366 -144.282 177.516 -131.251 746.591 -88.2339 172.48 -70.8412 -1346 ENERGY: 958900 6364.6949 12247.8998 5054.8844 242.6889 -113930.3587 1548.3179 1.5886 0.0000 35211.8102 -53258.4741 308.5040 -88470.2843 -53069.8485 309.4488 -11630.7354 657.0661 454579.3215 34.3516 35.6527 SMD 959000 -14.457 -9.45982 -4.22622 0 -0 4.93872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 959000 -11054.3 168.906 75.3789 168.906 -11755.5 -192.744 85.3385 -174.857 -13439.2 GPRESSURE: 959000 1169.26 156.996 63.6263 59.5786 879.63 -106.21 -79.9855 -185.486 -1086.56 PRESSAVG: 959000 825.884 -96.5363 22.3798 -96.5363 634.102 56.9409 34.4018 73.6603 -1411.78 GPRESSAVG: 959000 827.402 -104.398 21.4596 -98.7758 627.894 53.6702 33.6426 87.9211 -1404.5 TIMING: 959000 CPU: 21886.6, 0.0227791/step Wall: 21886.6, 0.0227791/step, 31.8971 hours remaining, 176.097656 MB of memory 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 6469.1836 12094.5196 5031.2393 248.8733 -113692.2343 1289.2484 1.8214 0.0000 35248.6965 -53308.6522 308.8272 -88557.3487 -53124.1665 309.1644 -12082.9921 320.7758 453975.7937 16.0670 16.9307 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 -15.152 -9.61288 -4.08954 0 0 -42.8901 PRESSURE: 959100 -12196.4 -319.827 289.192 -319.827 -11418.4 -125.105 300.122 -109.489 -13613.9 GPRESSURE: 959100 281.265 -291.491 60.2869 -289.14 991.045 -31.2562 13.6124 -149.017 -1344.22 PRESSAVG: 959100 639.748 -130.369 79.6804 -130.369 681.545 -17.5723 87.9537 -0.765216 -1363.09 GPRESSAVG: 959100 626.216 -127.32 72.1023 -131.509 688.658 -21.965 93.8599 -11.0813 -1371.18 ENERGY: 959100 6422.9606 12194.7744 4976.9623 237.8317 -113483.8912 1071.3535 1.7813 0.0000 35284.9134 -53293.3140 309.1445 -88578.2275 -53104.7627 308.9766 -12409.5667 -23.9687 455282.4793 -13.9305 -18.7702 SMD 959200 -15.1973 -9.50457 -3.77668 0 0 -151.922 PRESSURE: 959200 -11434.7 -82.71 -176.575 -82.71 -11272.7 -250.099 -162.706 -241.469 -13469 GPRESSURE: 959200 599.366 19.679 -181.846 -68.3197 799.328 7.5454 -69.5649 -43.0129 -1394.84 PRESSAVG: 959200 748.188 -116.117 94.4151 -116.117 716.604 -82.0247 108.115 -68.9074 -1349.63 GPRESSAVG: 959200 750.8 -105.687 101.39 -118.555 725.252 -61.7557 116.242 -68.8908 -1352.69 ENERGY: 959200 6372.9391 12326.9098 5023.5248 240.3787 -113528.3143 1091.5469 1.6375 0.0000 35086.4234 -53384.9540 307.4054 -88471.3774 -53189.2433 309.3108 -12058.8201 1.2852 454643.8120 38.3889 41.1215 SMD 959300 -15.0414 -9.6152 -3.68483 0 0 -184.178 PRESSURE: 959300 -11347.2 -338.063 110.037 -338.063 -11139.7 135.242 128.698 127.597 -13308.2 GPRESSURE: 959300 878.374 -121.81 195.218 76.3465 1067.52 120.254 42.9892 1.36567 -1339.22 PRESSAVG: 959300 524.757 -44.9253 53.9813 -44.9253 784.508 -39.6099 69.9284 -39.5232 -1329.73 GPRESSAVG: 959300 526.87 -38.3807 57.7524 -47.2866 778.615 -47.4736 64.4813 -33.1773 -1322.58 ENERGY: 959300 6393.8299 12151.2926 5019.8934 247.4737 -113571.2391 1283.9571 1.5915 0.0000 35220.6620 -53252.5390 308.5815 -88473.2010 -53063.7701 308.6611 -11931.7200 202.2261 454187.9710 -6.8203 -5.6995 SMD 959400 -15.2625 -9.67096 -3.84463 0 0 -129.013 PRESSURE: 959400 -11268 -111.807 93.4531 -111.807 -11334.1 206.324 103.706 195.674 -13277.7 GPRESSURE: 959400 1053.98 9.37959 7.80383 -214.313 757.424 171.697 88.9478 90.9215 -1147.51 PRESSAVG: 959400 668.789 -29.8194 48.4238 -29.8194 747.181 5.79911 61.9987 -2.78689 -1380.62 GPRESSAVG: 959400 670.468 -47.5855 47.1335 -28.1694 742.864 -3.56548 58.2867 -12.6958 -1378.62 ENERGY: 959400 6470.0203 12303.7951 5041.3682 239.2878 -113552.5497 1201.2006 1.9579 0.0000 35209.9857 -53084.9340 308.4880 -88294.9197 -52906.7114 309.2839 -11959.9067 221.2975 454002.3891 11.7846 11.5707 SMD 959500 -15.4724 -9.45255 -3.78998 0 0 -148.344 PRESSURE: 959500 -11246.7 325.707 67.4818 325.707 -11877.9 172.026 75.94 170.214 -13894.8 GPRESSURE: 959500 805.48 241.384 -99.6942 98.4327 383.063 380.678 203.882 141.051 -1618.82 PRESSAVG: 959500 557.693 42.7263 -17.8362 42.7263 778.664 22.1651 -6.22681 15.8532 -1392.82 GPRESSAVG: 959500 561.82 46.8224 -15.2149 48.335 775.584 27.0278 -7.45403 17.3459 -1393.04 ENERGY: 959500 6557.6457 12182.8858 5026.8738 242.7598 -113691.3639 1302.6016 2.1118 0.0000 35362.2735 -53014.2118 309.8222 -88376.4853 -52831.9774 310.3170 -12339.8008 -143.4271 455138.9750 -18.8193 -18.5444 SMD 959600 -14.975 -9.49604 -3.70242 0 0 -179.11 PRESSURE: 959600 -11571.9 -56.7321 30.4517 -56.7321 -11433.4 35.5056 42.5743 38.6508 -13483.9 GPRESSURE: 959600 553.658 -276.307 -176.093 142.798 975.241 157.101 70.6175 20.8187 -1283.34 PRESSAVG: 959600 593.453 25.0193 -57.0432 25.0193 725.66 46.7291 -46.3068 47.3614 -1346.24 GPRESSAVG: 959600 599.839 30.9352 -69.8423 15.846 728.49 53.0151 -50.3479 51.6383 -1352.58 ENERGY: 959600 6396.7303 12215.2760 5049.7441 227.3231 -113565.5370 1255.2325 1.6804 0.0000 35420.5475 -52999.0031 310.3328 -88419.5506 -52807.6051 309.8319 -12163.0692 81.8544 455196.5528 -9.0415 -8.0841 SMD 959700 -14.5596 -9.56894 -3.94212 0 0 -96.1871 PRESSURE: 959700 -11789.9 -157.666 241.382 -157.666 -11997.7 238.263 251.899 237.031 -13695.9 GPRESSURE: 959700 592.723 -273.347 142.878 -244.629 654.356 217.562 136.693 159.545 -1422.95 PRESSAVG: 959700 768.43 90.157 31.0771 90.157 705.303 -11.2099 43.5488 -8.6254 -1390.02 GPRESSAVG: 959700 756.647 80.1197 38.0148 92.8945 709.95 -15.8563 59.9915 -18.7198 -1392.2 ENERGY: 959700 6402.6439 12300.5577 5012.8357 241.0585 -113401.5490 1077.6428 1.5194 0.0000 35328.8764 -53036.4145 309.5296 -88365.2910 -52845.0060 309.4607 -12494.4868 -58.6227 454494.1634 27.9028 24.7991 SMD 959800 -14.7396 -9.53383 -4.26768 0 -0 16.5655 PRESSURE: 959800 -10863.8 -17.9516 118.793 -17.9516 -11169.9 -341.89 131.035 -344.126 -13040.9 GPRESSURE: 959800 1270.72 -58.0123 4.4325 8.39012 1033.32 -289.142 -11.1172 -251.823 -712.599 PRESSAVG: 959800 722.909 49.7956 54.5893 49.7956 526.689 -0.58741 65.9724 -2.89309 -1335.43 GPRESSAVG: 959800 721.816 57.4259 52.5737 44.3237 514.566 0.761736 60.1556 2.96227 -1329.61 ENERGY: 959800 6372.8315 12344.0161 5038.1257 248.5682 -113308.7020 1258.9898 1.9991 0.0000 35109.8981 -52934.2735 307.6111 -88044.1715 -52754.2898 309.7193 -11691.5463 530.4797 453856.3720 -28.6110 -31.0765 SMD 959900 -14.8824 -9.66712 -4.24043 0 -0 6.74933 PRESSURE: 959900 -11929.5 -214.312 278.559 -214.312 -11341.3 -266.426 290.107 -264.78 -13525.4 GPRESSURE: 959900 650.059 -105.249 116.515 -199.361 591.25 -332.761 199.125 -328.95 -1413.13 PRESSAVG: 959900 505.193 -75.3477 -14.1642 -75.3477 670.176 -134.788 -1.69231 -131.872 -1264.04 GPRESSAVG: 959900 522.256 -81.8289 -9.40228 -52.8413 662.786 -145.733 -12.7233 -122.814 -1258.01 ENERGY: 959900 6448.0046 12170.8238 5051.7011 249.3187 -113452.8354 1179.5151 1.8983 0.0000 35428.9041 -52922.6697 310.4060 -88351.5738 -52734.9133 310.2701 -12265.3890 -57.2730 454693.6228 -29.5572 -24.3211 SMDTITLE: TS CURRENT_POSITION FORCE SMD 960000 -15.039 -9.34263 -4.24797 0 -0 9.02316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 960000 -11313.2 119.008 119.435 119.008 -11595.6 -202.215 126.392 -199.703 -13217.4 GPRESSURE: 960000 752.399 41.8767 -21.1508 103.421 387.346 -277.919 -32.4526 -174.265 -964.007 PRESSAVG: 960000 764.008 -6.151 -24.7842 -6.151 649.286 -128.451 -15.0255 -128.423 -1311.66 GPRESSAVG: 960000 756.641 -6.80936 -29.476 -24.8461 661.552 -118.348 -9.3507 -143.942 -1318.62 TIMING: 960000 CPU: 21909.3, 0.0227622/step Wall: 21909.3, 0.0227622/step, 31.8671 hours remaining, 176.097656 MB of memory 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 6406.1911 12397.2216 5044.4915 260.8508 -113612.8026 1231.6867 2.5071 0.0000 35288.6451 -52981.2086 309.1772 -88269.8538 -52790.0669 310.2922 -12042.0860 58.5792 453941.7411 33.8789 33.1913 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 -15.2346 -9.14437 -4.09379 0 0 -44.8874 PRESSURE: 960100 -11134.7 -301.352 162.044 -301.352 -11145.9 -396.869 168.671 -394.12 -13391.2 GPRESSURE: 960100 839.113 -166.222 84.2583 -181.608 859.541 -375.453 159.309 -159.304 -1168.52 PRESSAVG: 960100 598.431 -24.1559 82.3199 -24.1559 605.143 -20.7897 89.6062 -17.7985 -1263.75 GPRESSAVG: 960100 592.084 -20.3934 87.9352 -27.7106 607.994 -15.8293 97.2712 -14.9033 -1264.66 ENERGY: 960100 6482.9151 12192.6424 5055.8430 250.4136 -113371.5012 1060.5682 2.5710 0.0000 35328.5816 -52997.9664 309.5271 -88326.5480 -52812.3660 309.8533 -11890.6031 176.7128 453678.3467 -20.0571 -21.5279 SMD 960200 -14.7293 -9.4619 -3.91286 0 0 -108.088 PRESSURE: 960200 -11223.3 -65.9845 69.9928 -65.9845 -11620.7 -17.0285 80.1772 -7.54478 -13527.5 GPRESSURE: 960200 631.669 8.85212 -9.14101 110.896 402.678 -144.18 -125.946 -156.16 -1698.33 PRESSAVG: 960200 741.411 -76.1962 99.1573 -76.1962 624.186 -87.9634 108.126 -83.1125 -1350.21 GPRESSAVG: 960200 748.196 -83.8162 95.1112 -72.7165 621.155 -97.4056 96.0735 -79.1791 -1349.68 ENERGY: 960200 6439.5533 12236.8148 5043.6973 249.8111 -113216.7077 1192.7442 1.8759 0.0000 35047.0421 -53005.1690 307.0604 -88052.2111 -52819.4700 309.0014 -12123.8199 -221.3290 454551.9571 5.1301 6.5578 LDB: ============= START OF LOAD BALANCING ============== 21922.6 LDB: ============== END OF LOAD BALANCING =============== 21922.6 SMD 960300 -14.4969 -9.38525 -4.01103 0 0 -74.3338 PRESSURE: 960300 -11864.3 -40.4571 -257.733 -40.4571 -11476 -279.061 -247.432 -279.628 -13203.2 GPRESSURE: 960300 688.853 -158.028 -160.426 -150.616 621.82 -355.695 -233.901 -315.237 -1055.5 PRESSAVG: 960300 590.815 -42.318 22.2654 -42.318 706.514 -27.5962 34.372 -21.9141 -1352.6 GPRESSAVG: 960300 597.386 -27.8072 22.7915 -48.4155 703.894 -34.0339 26.4577 -26.3776 -1344.63 ENERGY: 960300 6500.6677 12272.3539 5080.5961 240.1794 -113561.8797 1219.0066 2.0364 0.0000 35185.8503 -53061.1893 308.2765 -88247.0396 -52877.0118 309.3196 -12181.1630 85.0594 454541.4580 -18.4240 -14.4497 LDB: ============= START OF LOAD BALANCING ============== 21924.9 LDB: TIME 21924.9 LOAD: AVG 1.57234 MAX 1.6172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29221 LDB: TIME 21924.9 LOAD: AVG 1.57234 MAX 1.6172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29221 LDB: ============== END OF LOAD BALANCING =============== 21924.9 SMD 960400 -14.653 -9.43043 -4.01201 0 0 -74.3386 PRESSURE: 960400 -12133.5 110.866 159.813 110.866 -12362.9 25.2931 168.397 15.9488 -14541 GPRESSURE: 960400 468.377 114.933 61.2376 153.997 274.769 23.0018 200.865 -87.5381 -1926.5 PRESSAVG: 960400 533.318 -56.1426 -49.0546 -56.1426 748.21 -119.662 -37.5647 -126.767 -1249.56 GPRESSAVG: 960400 520.008 -70.5888 -47.5986 -41.5224 754.041 -111.582 -25.9251 -107.161 -1255.4 ENERGY: 960400 6481.7220 12489.9027 5037.6416 226.2978 -113521.3146 1072.1149 2.3240 0.0000 35287.3523 -52923.9594 309.1658 -88211.3117 -52738.7641 310.2172 -13012.4858 -394.4525 453458.7810 10.6552 6.2160 SMD 960500 -14.4236 -9.47299 -3.90229 0 0 -112.804 PRESSURE: 960500 -11906 -8.55239 383.195 -8.55239 -11362 -221.994 388.281 -228.3 -13521.1 GPRESSURE: 960500 921.966 44.6538 223.901 13.4118 839.806 -53.9942 275.834 -175.079 -1312.08 PRESSAVG: 960500 569.422 -82.2338 51.6428 -82.2338 664.391 -50.0713 60.7691 -57.2234 -1269.14 GPRESSAVG: 960500 568.453 -73.6807 52.5291 -92.2367 658.949 -46.8585 57.959 -68.707 -1267.29 ENERGY: 960500 6458.5414 12304.2635 5110.7062 250.4545 -113507.8611 1112.6853 3.7191 0.0000 35237.4842 -53030.0069 308.7289 -88267.4911 -52839.9361 310.5987 -12263.0113 149.8961 452631.4885 -11.7769 -13.2953 SMD 960600 -14.8228 -9.10655 -3.96751 0 0 -90.493 PRESSURE: 960600 -11202.5 -200.507 262.019 -200.507 -11273.8 -379.588 264.666 -381.285 -13420.3 GPRESSURE: 960600 1027.73 -193.424 101.26 -86.46 748.461 -292.928 161.925 -328.06 -1132.39 PRESSAVG: 960600 669.86 -49.3064 107.002 -49.3064 697.107 -93.0356 112.537 -96.1131 -1313.08 GPRESSAVG: 960600 660.235 -57.2238 106.748 -43.9909 701.458 -103.372 114.341 -97.9482 -1311.08 ENERGY: 960600 6420.9977 12291.3129 5068.3886 236.8065 -113745.5348 1303.9372 2.1678 0.0000 35473.4562 -52948.4678 310.7964 -88421.9241 -52760.0835 309.8600 -11965.5407 214.6011 452942.0793 17.9618 16.8717 SMD 960700 -15.1341 -9.43871 -4.129 0 0 -34.7405 PRESSURE: 960700 -11392.1 -262.456 50.1391 -262.456 -11593 -323.913 61.4024 -322.25 -13029.1 GPRESSURE: 960700 768.203 -46.3026 -38.3893 -91.9596 766.761 -49.2439 93.9771 -154.486 -980.249 PRESSAVG: 960700 610.016 -108.775 73.8095 -108.775 594.452 -69.4439 80.7431 -69.5067 -1281.14 GPRESSAVG: 960700 617.507 -104.206 71.5231 -100.12 590.569 -58.9744 90.9942 -67.4817 -1289.28 ENERGY: 960700 6499.3626 12296.5538 5071.2422 242.9341 -113582.0896 1284.0321 1.6870 0.0000 35275.9368 -52910.3409 309.0658 -88186.2777 -52729.3340 309.6449 -12004.7556 184.9047 453564.1922 -25.5565 -27.0672 SMD 960800 -14.7391 -8.90847 -4.0722 0 0 -54.8201 PRESSURE: 960800 -11339.2 76.0278 205.165 76.0278 -11779.5 39.84 210.8 48.7473 -13042.1 GPRESSURE: 960800 539.741 -89.8445 334.622 1.86663 491.314 54.6548 150.865 46.4697 -1038.9 PRESSAVG: 960800 644 -22.4481 44.6733 -22.4481 643.38 -8.30208 53.4162 -6.29565 -1291.14 GPRESSAVG: 960800 654.243 -10.7909 48.2644 -34.194 646.744 -10.5848 26.9879 -8.45854 -1288.71 ENERGY: 960800 6409.0593 12286.2927 5041.7487 255.9572 -113363.2163 1140.6439 1.2286 0.0000 35317.3214 -52910.9645 309.4284 -88228.2860 -52729.2279 310.4521 -12053.5890 -2.6138 454476.9503 -1.2520 4.0919 SMD 960900 -14.5016 -9.27654 -4.06816 0 0 -56.5692 PRESSURE: 960900 -11121.1 -222.963 242.543 -222.963 -11599 204.671 254.724 217.18 -13340.7 GPRESSURE: 960900 873.406 -72.3456 313.072 46.5119 430.676 139.146 165.378 184.735 -1415.09 PRESSAVG: 960900 646.719 -14.9512 75.0749 -14.9512 643.317 45.6093 86.4101 57.6113 -1289.95 GPRESSAVG: 960900 637.212 -26.318 69.1975 -20.869 643.255 50.5209 101.049 48.6691 -1282.43 ENERGY: 960900 6271.3312 12359.6034 5075.3523 262.9186 -113404.3193 1163.8240 1.8585 0.0000 35288.5759 -52980.8554 309.1766 -88269.4313 -52786.5559 309.5814 -12020.2263 -37.0014 454469.1166 0.0279 -0.6535 SMD 961000 -14.5528 -9.12773 -4.09827 0 0 -46.4585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 961000 -11752.4 -260.226 -143.503 -260.226 -11605.7 -78.5364 -134.05 -76.426 -13181.3 GPRESSURE: 961000 613.11 100.23 -113.833 -44.8561 777.871 -211.626 -107.103 -127.413 -1029.21 PRESSAVG: 961000 663.178 -167.626 85.5684 -167.626 682.788 -24.5447 96.2183 -15.8309 -1253.13 GPRESSAVG: 961000 676.433 -174.379 94.4148 -163.21 676.922 -22.9902 98.6706 -10.4781 -1257.61 TIMING: 961000 CPU: 21932.2, 0.0228455/step Wall: 21932.2, 0.0228455/step, 31.9773 hours remaining, 176.097656 MB of memory 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 6457.4406 12317.0414 5095.9025 260.2541 -113288.3293 1191.8637 1.8195 0.0000 34893.0047 -53071.0028 305.7108 -87964.0075 -52885.0615 309.0037 -12179.8047 120.5892 454190.8852 30.9460 31.9136 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 -15.0338 -9.50348 -3.93916 0 0 -102.077 PRESSURE: 961100 -12128.2 75.5615 -122.921 75.5615 -12402.8 177.581 -116.443 177.473 -13889.3 GPRESSURE: 961100 168.288 -3.1394 21.6103 1.678 253.222 252.212 15.5132 256.442 -1644.77 PRESSAVG: 961100 527.519 -118.146 34.9571 -118.146 663.638 -76.8253 43.5207 -75.5651 -1179.35 GPRESSAVG: 961100 524.724 -109.481 33.9517 -115.592 669.447 -78.1905 46.9716 -64.8694 -1178.45 ENERGY: 961100 6545.8489 12282.3173 5053.0408 242.1463 -113441.0562 980.8631 2.3530 0.0000 35253.0111 -53081.4758 308.8650 -88334.4868 -52896.1902 308.6106 -12806.7764 -407.7548 455079.8662 3.9358 5.2394 SMD 961200 -15.18 -9.57207 -4.14092 0 0 -32.337 PRESSURE: 961200 -10973.1 8.12421 -21.1756 8.12421 -11606.1 -89.0058 -10.0665 -83.5723 -13605.9 GPRESSURE: 961200 1251.72 -382.945 197.341 -90.2865 915.421 -163.685 -58.0812 -273.7 -1319.23 PRESSAVG: 961200 541.137 -77.3653 15.8262 -77.3653 706.907 -34.4711 23.8958 -30.7445 -1263.66 GPRESSAVG: 961200 534.15 -84.2843 6.06817 -85.866 710.341 -32.6436 30.5659 -44.5686 -1271.73 ENERGY: 961200 6470.2633 12359.6254 5039.1285 236.7223 -113562.9205 1282.2883 1.7423 0.0000 35085.4878 -53087.6626 307.3972 -88173.1503 -52897.6097 309.0391 -12061.6689 282.6356 454947.0507 -5.2037 -9.0805 SMD 961300 -14.6517 -9.43066 -4.45508 0 -0 76.4535 PRESSURE: 961300 -11465.7 -49.6142 102.264 -49.6142 -11689.3 161.732 127.347 167.272 -14129.5 GPRESSURE: 961300 535.522 16.0868 321.825 79.9752 643.039 165.481 197.59 108.708 -1817.82 PRESSAVG: 961300 644.264 -44.5513 45.8428 -44.5513 725.907 -102.187 63.1365 -97.363 -1339.71 GPRESSAVG: 961300 642.905 -40.9247 48.1342 -40.9068 720.566 -107.379 44.2182 -86.8683 -1339.61 ENERGY: 961300 6450.6277 12280.6828 5043.6350 254.9559 -113579.8442 1177.5309 3.9953 0.0000 35295.4549 -53072.9616 309.2368 -88368.4166 -52880.0998 309.4150 -12428.1630 -213.0848 454982.1701 10.1525 7.9519 SMD 961400 -14.1287 -9.23522 -3.98208 0 0 -88.2098 PRESSURE: 961400 -11067.3 -14.033 54.6349 -14.033 -11293.4 -160.751 76.268 -165.913 -13110.9 GPRESSURE: 961400 1077.84 19.0694 -113.451 104.724 903.958 -28.1625 85.1995 -156.963 -1040.8 PRESSAVG: 961400 546.423 -135.816 71.9991 -135.816 730.928 -54.7029 96.4601 -55.3358 -1287.19 GPRESSAVG: 961400 547.597 -140.327 69.8487 -132.096 726.49 -46.4997 105.907 -56.3388 -1280.95 ENERGY: 961400 6421.0757 12168.7057 5049.2325 241.9289 -113524.4449 1204.8498 4.0284 0.0000 35322.6935 -53111.9304 309.4755 -88434.6239 -52925.0421 309.2907 -11823.8988 313.6679 453831.8417 -3.2815 -2.2883 SMD 961500 -13.9904 -9.19975 -3.75896 0 0 -166.07 PRESSURE: 961500 -11504.5 297.9 317.783 297.9 -11935.6 -285.547 340.785 -289.733 -13590 GPRESSURE: 961500 526.283 10.184 137.222 -52.7247 381.569 -132.003 80.1363 -135.138 -1443.17 PRESSAVG: 961500 539.114 -99.7895 44.2817 -99.7895 715.217 -122.774 66.2884 -125.939 -1276.95 GPRESSAVG: 961500 545.024 -94.0197 45.2886 -102.887 719.713 -123.192 78.8698 -131.742 -1277.55 ENERGY: 961500 6466.7950 12058.6814 5069.7728 240.1602 -113418.7672 1060.6040 4.7016 0.0000 35301.6395 -53216.4127 309.2910 -88518.0523 -53034.1498 309.3420 -12343.3697 -178.4384 454449.7201 -7.5406 -4.2718 SMD 961600 -13.9545 -9.07809 -4.10003 0 0 -47.9285 PRESSURE: 961600 -10982.3 -188.602 112.654 -188.602 -11493.4 87.8724 137.67 79.3677 -13526.3 GPRESSURE: 961600 1276.92 -375.23 146.261 -230.475 883.537 108.842 14.3565 63 -1226.92 PRESSAVG: 961600 688.744 -72.2467 9.28505 -72.2467 566.847 -60.6215 34.5687 -68.6679 -1307.85 GPRESSAVG: 961600 689.429 -72.5111 11.6 -66.7076 577.784 -73.3517 14.3612 -62.1523 -1307.98 ENERGY: 961600 6421.8484 12313.1766 5083.7466 265.7112 -113637.1230 1297.1351 5.6394 0.0000 35086.7895 -53163.0762 307.4086 -88249.8658 -52978.0146 309.0026 -12000.6577 311.1779 453332.8311 -17.4211 -13.5883 SMD 961700 -14.4664 -9.09373 -4.31876 0 -0 27.7084 PRESSURE: 961700 -12118.6 -279.413 177.544 -279.413 -12065.7 -220.836 190.955 -238.743 -13830.2 GPRESSURE: 961700 141.804 -363.246 118.241 -176.883 507.619 -120.553 266.092 -90.4678 -1581.72 PRESSAVG: 961700 664.574 -168.467 151.537 -168.467 720.744 -60.6094 171.262 -76.6234 -1299.72 GPRESSAVG: 961700 660.359 -159.27 146.548 -162.889 718.602 -56.1173 185.58 -86.1065 -1300.26 ENERGY: 961700 6431.1010 12263.9283 5080.9670 242.5209 -113417.9945 1114.1081 3.0599 0.0000 35123.1865 -53159.1228 307.7275 -88282.3094 -52977.8873 309.7955 -12671.5142 -310.7641 454210.7779 28.5336 26.2341 SMD 961800 -14.7529 -9.16803 -4.10844 0 0 -45.703 PRESSURE: 961800 -11973 -216.484 246.117 -216.484 -11658.2 56.466 259.677 44.5636 -13726.7 GPRESSURE: 961800 496.268 -81.7474 134.268 -76.1061 638.674 -120.668 113.443 96.7693 -1464.67 PRESSAVG: 961800 586.03 -49.6777 125.515 -49.6777 751.775 -74.6173 141.361 -89.1654 -1251.94 GPRESSAVG: 961800 593.162 -55.0831 130.992 -57.8105 746.905 -78.7758 135.008 -88.3042 -1252.05 ENERGY: 961800 6423.0996 12342.6226 5075.9805 227.1332 -113456.6623 1060.8546 2.2286 0.0000 35233.6644 -53091.0788 308.6955 -88324.7432 -52905.5452 309.9062 -12452.6517 -109.9085 454453.1289 28.6209 29.3377 SMD 961900 -14.6561 -9.2447 -3.78794 0 0 -157.391 PRESSURE: 961900 -11427.5 -7.11438 203.274 -7.11438 -12374.4 234.645 214.31 225.351 -13456.9 GPRESSURE: 961900 1011.43 99.0469 131.34 113.317 354.22 63.9793 162.921 246.199 -1263.65 PRESSAVG: 961900 647.435 -94.1916 105.585 -94.1916 611.898 -72.9551 119.483 -84.6311 -1305.01 GPRESSAVG: 961900 651.316 -90.7902 106.3 -94.1225 604.484 -70.6029 117.778 -81.5587 -1306.31 ENERGY: 961900 6352.5736 12242.3545 5061.1627 245.9142 -113421.5981 1178.9571 1.9014 0.0000 35193.8085 -53144.9260 308.3463 -88338.7346 -52954.5551 309.8809 -12419.5846 34.0017 453724.2008 -15.2273 -16.8352 SMD 962000 -14.6432 -9.13679 -3.51117 0 0 -253.886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 962000 -12156.4 -270.374 401.481 -270.374 -12061.3 38.7381 423.631 33.7546 -13722.9 GPRESSURE: 962000 368.501 -144.445 303.962 -205.989 249.118 56.9325 340.428 -37.9655 -1392.15 PRESSAVG: 962000 621.615 -45.3301 140.051 -45.3301 579.127 -82.3929 155.822 -90.4328 -1220.45 GPRESSAVG: 962000 599.855 -51.4233 150.02 -41.7194 587.455 -65.2429 147.204 -90.0802 -1221.72 TIMING: 962000 CPU: 21955, 0.0228237/step Wall: 21955, 0.0228237/step, 31.9404 hours remaining, 176.097656 MB of memory 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 6462.0087 12220.8887 5048.8820 235.7501 -113458.5157 1093.7406 4.3039 0.0000 35222.4498 -53170.4919 308.5972 -88392.9417 -52986.7415 308.5523 -12646.8706 -258.1758 453598.3140 -6.5707 -11.4687 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 -14.8278 -9.13779 -3.68756 0 0 -192.958 PRESSURE: 962100 -11496.4 -8.31753 479.644 -8.31753 -11419.1 -89.21 500.383 -94.2045 -13254.3 GPRESSURE: 962100 822.402 73.5654 182.689 76.4473 950.47 -105.229 223.02 -36.5211 -985.091 PRESSAVG: 962100 493.055 -199.67 204.136 -199.67 616.55 13.8144 226.552 10.5026 -1186.9 GPRESSAVG: 962100 503.149 -206.679 196.332 -205.644 608.498 -0.864368 235.061 9.89226 -1188.52 ENERGY: 962100 6364.9083 12257.2731 5086.0462 244.8971 -113528.2980 1179.3132 4.4889 0.0000 35339.1242 -53052.2471 309.6194 -88391.3713 -52859.1536 309.2136 -12056.6036 262.5937 453165.1721 -25.7659 -25.6246 SMD 962200 -14.6626 -9.25083 -4.1112 0 0 -46.1335 PRESSURE: 962200 -11569.4 -420.483 273.275 -420.483 -11703.3 -523.152 291.199 -523.314 -13340.7 GPRESSURE: 962200 558.174 -120.71 299.418 -176.873 434.706 -275.066 29.6491 -310.178 -1264.16 PRESSAVG: 962200 528.576 -121.429 65.5339 -121.429 723.535 -181.493 82.6479 -182.255 -1208.33 GPRESSAVG: 962200 527.105 -114.705 50.49 -103.829 728.94 -176.497 84.3448 -178.347 -1205.77 ENERGY: 962200 6410.0454 12312.1658 5136.4701 254.5739 -113411.8420 1090.9658 4.0627 0.0000 35218.2308 -52985.3274 308.5602 -88203.5582 -52801.5005 309.3959 -12204.4774 -90.4256 453545.8451 14.5934 16.7576 SMD 962300 -14.6715 -9.30111 -4.43234 0 -0 65.0795 PRESSURE: 962300 -10921.3 -623.846 101.979 -623.846 -11598.6 101.6 125.71 99.3948 -13060.8 GPRESSURE: 962300 1053.56 -467.45 -3.25689 -378.253 1035.48 11.3194 -41.367 28.2306 -818.567 PRESSAVG: 962300 622.854 -96.7504 56.8044 -96.7504 698.567 -75.8813 79.7706 -77.7507 -1262.16 GPRESSAVG: 962300 621.815 -100.371 75.4683 -105.226 697.901 -84.1256 78.7021 -90.2453 -1259.05 ENERGY: 962300 6376.0700 12246.8932 5068.1605 238.8279 -113676.5212 1518.8746 4.5379 0.0000 35343.8889 -52879.2682 309.6612 -88223.1571 -52686.6508 310.0163 -11860.2272 423.4909 452758.6715 19.7552 20.2208 SMD 962400 -15.0871 -9.43166 -4.24149 0 0 -1.56793 PRESSURE: 962400 -12004.9 -285.844 203.096 -285.844 -11955.4 65.702 226.806 71.0168 -13481.3 GPRESSURE: 962400 116.929 -121.385 14.1058 -245.082 169.027 -82.0198 164.933 -42.4443 -1666.49 PRESSAVG: 962400 565.858 -208.873 133.274 -208.873 759.616 48.4463 153.643 50.1328 -1261.38 GPRESSAVG: 962400 566.385 -208.951 124.51 -215.028 753.182 45.6177 151.293 70.155 -1259.43 ENERGY: 962400 6456.8515 12326.4383 5133.8598 250.7293 -113135.5431 828.5192 3.8742 0.0000 35216.6206 -52918.6503 308.5461 -88135.2709 -52739.0504 310.5400 -12480.5654 -460.1778 454170.5967 21.3640 20.0469 SMD 962500 -15.0943 -9.31325 -3.86458 0 0 -132.85 PRESSURE: 962500 -12139.3 33.8453 170.434 33.8453 -11041.3 -73.0535 187.857 -61.6917 -13333.6 GPRESSURE: 962500 350.445 -39.3891 182.289 32.9866 857.013 -168.163 187.247 -208.484 -1184.91 PRESSAVG: 962500 538.851 -239.665 94.2435 -239.665 792.861 -73.0218 114.729 -64.644 -1320.79 GPRESSAVG: 962500 543.323 -245.8 94.7615 -249.499 796.06 -65.8739 121.968 -76.7643 -1312.72 ENERGY: 962500 6354.5456 12226.8719 5042.9507 243.1118 -113377.5162 1201.6759 3.1927 0.0000 35349.5193 -52955.6483 309.7105 -88305.1676 -52774.7844 310.5697 -12171.3889 7.5146 453646.4091 3.6391 8.8863 SMD 962600 -14.5452 -9.24498 -3.44745 0 0 -278.108 PRESSURE: 962600 -12183.4 -164.998 -5.20198 -164.998 -11443.7 198.377 6.8005 202.156 -13644.4 GPRESSURE: 962600 357.411 -182.495 -29.04 -226.33 659.068 21.4065 12.0557 115.806 -1232.55 PRESSAVG: 962600 602.395 -98.1786 136.496 -98.1786 756.79 -13.64 152.113 -6.31953 -1321.53 GPRESSAVG: 962600 606.71 -85.1884 146.633 -91.628 761.98 -1.79163 145.662 -9.85079 -1329.42 ENERGY: 962600 6560.9501 12230.4026 5009.2925 237.8011 -113646.4728 1331.8667 2.2693 0.0000 35350.3811 -52923.5095 309.7181 -88273.8906 -52744.5841 310.6634 -12423.8638 -72.0230 452963.6543 12.5522 13.0887 SMD 962700 -14.4494 -9.20281 -3.69091 0 0 -193.879 PRESSURE: 962700 -11937.4 -138.163 -55.9679 -138.163 -11798.5 -245.019 -44.8639 -246.846 -13590 GPRESSURE: 962700 306.043 -20.826 -150.481 -254.399 609.881 -152.19 7.36403 -197.219 -1385 PRESSAVG: 962700 518.569 -65.4128 245.034 -65.4128 711.03 -57.0581 258.52 -55.004 -1214.81 GPRESSAVG: 962700 515.067 -68.1335 231.884 -73.856 708.032 -71.1103 264.143 -47.9112 -1218.66 ENERGY: 962700 6363.7924 12211.6048 5084.9743 248.1288 -113008.6770 855.3565 1.3582 0.0000 35355.2654 -52888.1965 309.7608 -88243.4619 -52701.5638 310.2188 -12441.9581 -156.3587 454475.3475 4.9312 1.4808 SMD 962800 -14.8603 -9.2602 -4.36445 0 -0 39.7606 PRESSURE: 962800 -11273.3 -498.189 -137.451 -498.189 -10861.5 -60.3979 -132.322 -60.5979 -13798 GPRESSURE: 962800 780.704 -171.378 -184.809 -180.355 1585.06 -97.8212 -161.947 -5.22734 -1511.92 PRESSAVG: 962800 475.912 -147.074 191.209 -147.074 831.121 24.0976 198.667 23.0981 -1318.27 GPRESSAVG: 962800 472.413 -145.009 207.007 -128.872 829.058 33.0665 199.818 16.7521 -1321.36 ENERGY: 962800 6280.9458 12303.7056 5135.3638 234.3088 -113552.5421 1211.6870 0.6757 0.0000 35432.9331 -52952.9222 310.4413 -88385.8553 -52763.2725 310.0535 -11977.5905 284.6145 453635.8305 -3.7463 -6.6310 SMD 962900 -15.06 -9.62076 -4.45127 0 -0 69.5727 PRESSURE: 962900 -11721.5 -576.904 119.741 -576.904 -11063.3 107.528 127.79 107.006 -13172.3 GPRESSURE: 962900 688.05 -261.116 161.044 -442.229 1251.46 24.1593 78.2841 -28.923 -1059.53 PRESSAVG: 962900 536.942 -147.924 107.443 -147.924 866.438 -122.283 115.031 -122.515 -1389.55 GPRESSAVG: 962900 528.754 -145.115 88.7418 -152.22 862.018 -130.669 111.652 -123.643 -1380.13 ENERGY: 962900 6373.7272 12285.9533 5065.6526 256.0629 -113475.6681 1283.2055 1.3265 0.0000 35245.5991 -52964.1409 308.8000 -88209.7400 -52773.3522 309.8549 -11985.6967 293.3264 453549.8989 4.6114 3.5462 SMD 963000 -15.1822 -9.78264 -4.08828 0 0 -56.8753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 963000 -11798.1 -265.581 -272.29 -265.581 -11074.2 98.0595 -257.77 107.082 -13933.9 GPRESSURE: 963000 425.542 -198.517 -18.6967 -246.767 1130.23 55.9864 -94.5028 -7.87336 -1508.05 PRESSAVG: 963000 570.555 -232.786 100.647 -232.786 745.853 34.8646 114.382 40.0472 -1244.24 GPRESSAVG: 963000 579.285 -225.527 108.47 -244.656 743.466 47.0341 109.401 34.7996 -1246.18 TIMING: 963000 CPU: 21977.8, 0.0227971/step Wall: 21977.8, 0.0227971/step, 31.897 hours remaining, 176.097656 MB of memory 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 6493.7951 12313.5281 5086.5919 248.1541 -113384.6429 1151.0437 2.3367 0.0000 35109.2696 -52979.9236 307.6056 -88089.1932 -52803.4037 309.5974 -12268.7416 15.9097 454702.4180 24.0571 25.5237 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 -14.969 -9.20164 -3.70199 0 0 -191.419 PRESSURE: 963100 -11027.1 -358.274 452.946 -358.274 -11061.7 186.145 462.541 190.331 -12853.5 GPRESSURE: 963100 1220.39 46.0163 388.477 -160.674 1253.63 46.9892 242.511 145.162 -679.457 PRESSAVG: 963100 574.246 -223.748 145.57 -223.748 692.067 -28.0697 160.61 -20.9016 -1305.49 GPRESSAVG: 963100 573.995 -237.475 147.904 -209.201 691.323 -44.9239 152.434 2.30378 -1307.42 ENERGY: 963100 6312.4716 12218.5404 5039.7004 244.7182 -113765.5919 1607.4139 1.6238 0.0000 35364.8410 -52976.2825 309.8447 -88341.1235 -52786.3790 309.1194 -11647.4332 598.1887 453630.6360 -13.0577 -14.0357 SMD 963200 -14.7528 -9.158 -3.85072 0 0 -140.098 PRESSURE: 963200 -11702.1 -220.121 296.742 -220.121 -11909.1 -69.8063 302.953 -62.8468 -13576.9 GPRESSURE: 963200 604.084 -34.9334 93.7086 -48.4679 523.853 -111.804 194.732 -208.138 -1342.95 PRESSAVG: 963200 582.072 -177.784 180.325 -177.784 740.982 137.129 189.228 142.12 -1298.96 GPRESSAVG: 963200 575.386 -175.893 180.955 -172.392 752.428 139.67 199.761 131.384 -1297.71 ENERGY: 963200 6416.0434 12174.3731 5022.9805 236.3848 -113505.4731 1149.4172 1.6791 0.0000 35488.9787 -53015.6162 310.9324 -88504.5949 -52830.2418 309.7833 -12396.0269 -71.6719 454284.4469 8.0300 10.0345 SMD 963300 -14.6859 -9.53467 -4.66343 0 -0 141.886 PRESSURE: 963300 -11729.6 65.4774 259.229 65.4774 -12218.6 242.043 255.226 247.573 -13479.4 GPRESSURE: 963300 572.464 139.971 -99.6241 16.7806 376.475 106.023 -71.0533 349.472 -1356.94 PRESSAVG: 963300 515.484 -143.893 148.889 -143.893 772.064 -14.597 148.641 -7.36422 -1209.8 GPRESSAVG: 963300 528.044 -136.466 157.552 -154.157 770.136 -14.9709 144.681 -11.3899 -1209.77 ENERGY: 963300 6425.3158 12236.0506 5047.5638 243.2166 -113344.7060 1128.1338 1.9563 0.0000 35220.2792 -53042.1899 308.5782 -88262.4692 -52858.3366 308.9623 -12475.9012 -136.0001 454737.3864 25.9148 29.4696 SMD 963400 -14.5781 -9.27932 -4.72705 0 -0 163.639 PRESSURE: 963400 -11981.2 101.881 81.5274 101.881 -11770.2 590.678 78.4932 589.733 -13483 GPRESSURE: 963400 542.533 161.817 58.1804 63.472 917.146 434.428 -0.702517 435.021 -1231.75 PRESSAVG: 963400 476.041 -9.36976 102.427 -9.36976 795.158 13.6879 96.0488 16.3457 -1319.31 GPRESSAVG: 963400 469.487 -16.5421 96.7057 -11.1685 794.99 17.7828 97.1506 8.5963 -1324.01 ENERGY: 963400 6458.2730 12159.8666 5007.3554 244.0756 -113314.0409 1098.5752 2.2695 0.0000 35307.4097 -53036.2160 309.3416 -88343.6257 -52846.3245 309.3623 -12411.4528 75.9767 453233.1522 -16.0387 -19.8453 SMD 963500 -14.5519 -9.28034 -4.0861 0 0 -59.3696 PRESSURE: 963500 -11736.7 -307.553 -425.113 -307.553 -12348.8 435.131 -423.228 445.17 -13454.7 GPRESSURE: 963500 531.664 -72.9788 -171.748 -131.023 441.525 246.323 -59.1948 281.844 -1524.55 PRESSAVG: 963500 578.532 -161.58 95.9971 -161.58 718.744 142.78 96.8585 145.099 -1295.39 GPRESSAVG: 963500 579.876 -156.448 86.8523 -157.318 717.246 137.855 98.7426 160.971 -1300.72 ENERGY: 963500 6411.7360 12313.8631 5057.5011 252.2458 -113469.4085 1058.6792 2.3414 0.0000 35293.0319 -53080.0100 309.2156 -88373.0419 -52890.8063 309.9361 -12513.3888 -183.7861 453530.1178 0.6300 -1.1985 SMD 963600 -14.763 -9.29888 -3.299 0 0 -333.15 PRESSURE: 963600 -11655.3 -93.3878 96.7427 -93.3878 -12155.5 86.2693 97.3964 100.393 -13927.7 GPRESSURE: 963600 314.353 -10.381 53.7037 -20.3314 151.341 16.3766 64.2424 62.014 -1889.96 PRESSAVG: 963600 653.617 -35.5962 60.9746 -35.5962 743.539 87.2616 62.8119 100.794 -1273.62 GPRESSAVG: 963600 641.341 -46.6797 66.8255 -35.163 738.777 96.1875 62.9876 90.1482 -1266.41 ENERGY: 963600 6455.8923 12146.3392 5120.5630 245.2054 -113106.7420 886.5485 1.7237 0.0000 35177.8220 -53072.6479 308.2062 -88250.4699 -52888.0479 309.5674 -12579.4847 -474.7547 454814.9712 41.1779 37.9023 SMD 963700 -15.0103 -8.91976 -3.29222 0 0 -335.856 PRESSURE: 963700 -11772.8 -5.162 464.85 -5.162 -11492.7 -61.2725 473.169 -46.7624 -13408.6 GPRESSURE: 963700 378.691 -9.44039 284.541 9.00739 715.364 -69.7044 369.218 7.28148 -1452.62 PRESSAVG: 963700 521.878 -68.3705 78.7232 -68.3705 616.564 9.79639 81.5625 25.5939 -1136.94 GPRESSAVG: 963700 533.206 -68.0474 85.1806 -64.0281 615.501 9.92622 74.4296 22.4196 -1136.94 ENERGY: 963700 6472.2224 12170.8722 5025.1031 233.9632 -113448.2064 1145.7836 1.6663 0.0000 35333.9886 -53064.6070 309.5744 -88398.5956 -52873.4510 308.7986 -12224.7078 -119.5220 455081.4148 0.5014 3.9220 SMD 963800 -14.6828 -9.56956 -3.50184 0 0 -263.38 PRESSURE: 963800 -12182.1 -170.887 407.73 -170.887 -11774 37.7321 412.275 45.1365 -13107.1 GPRESSURE: 963800 526.922 -78.9309 382.811 -163.899 416.123 64.6971 136.158 41.868 -1141.28 PRESSAVG: 963800 521.362 -39.4121 73.7524 -39.4121 665.163 43.0183 83.0414 51.2475 -1205.66 GPRESSAVG: 963800 529.16 -37.0277 72.8954 -47.4916 666.507 43.8603 92.0677 50.4501 -1208.03 ENERGY: 963800 6481.4781 12239.8095 5070.0116 262.9823 -113461.1969 1148.1979 1.0993 0.0000 35219.1968 -53038.4214 308.5687 -88257.6182 -52844.7895 309.0466 -12354.3724 -66.0797 455007.5481 -6.3772 -4.1226 SMD 963900 -14.6681 -9.51285 -4.06846 0 0 -66.8869 PRESSURE: 963900 -11812.7 -90.8123 -30.7289 -90.8123 -11533.8 155.408 -38.0428 156.544 -13548.9 GPRESSURE: 963900 721.118 -165.527 32.5446 -51.6788 773.019 -14.5657 290.507 54.9403 -1115.85 PRESSAVG: 963900 587.167 72.1456 111.381 72.1456 681.391 129.468 108.451 134.512 -1238.5 GPRESSAVG: 963900 578.891 68.4914 104.668 78.1749 687.659 119.256 113.655 138.499 -1235.52 ENERGY: 963900 6452.6507 12308.2422 5058.6411 231.1019 -113529.6611 1244.4480 1.0609 0.0000 35158.9435 -53074.5727 308.0408 -88233.5163 -52889.3177 309.0653 -12298.4700 126.0975 455008.3714 10.0200 10.3422 SMD 964000 -14.6741 -9.24778 -4.10676 0 0 -53.9301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 964000 -12216.7 37.7323 7.78222 37.7323 -11631 220.542 6.56501 230.669 -13548.8 GPRESSURE: 964000 231.945 -93.8992 134.467 -86.7425 520.962 56.866 -20.5344 20.8055 -1567.02 PRESSAVG: 964000 531.712 13.1692 74.8548 13.1692 701.489 138.967 70.1493 142.751 -1207.04 GPRESSAVG: 964000 533.561 21.4521 69.139 7.22443 693.309 144.393 61.3465 139.334 -1211.02 TIMING: 964000 CPU: 22000.6, 0.0228182/step Wall: 22000.6, 0.0228182/step, 31.9201 hours remaining, 176.097656 MB of memory 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 6451.6295 12444.0164 5106.4417 235.3223 -113226.4216 871.2536 2.1868 0.0000 35059.2307 -53056.3406 307.1672 -88115.5714 -52862.2792 309.0621 -12465.4977 -271.3718 455540.0806 8.7215 5.2837 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 -14.7726 -9.38866 -3.85301 0 0 -142.428 PRESSURE: 964100 -12354.3 -38.8185 253.15 -38.8185 -12114.1 586.921 257.489 589.594 -13437.7 GPRESSURE: 964100 63.8268 -226.837 160.118 3.62089 5.85967 389.5 242.734 292.71 -1557.26 PRESSAVG: 964100 533.451 7.1642 83.9379 7.1642 619.838 43.2394 84.487 48.8154 -1170.82 GPRESSAVG: 964100 526.412 3.50114 90.9215 -0.863932 616.84 43.9216 83.252 51.6583 -1164.59 ENERGY: 964100 6466.2135 12173.7832 5014.4164 243.9385 -112733.5206 558.6236 2.6340 0.0000 35252.9886 -53020.9228 308.8648 -88273.9115 -52829.6727 308.8681 -12635.3546 -495.8590 456250.2265 -5.8422 -7.1134 SMD 964200 -14.9503 -9.03657 -3.43114 0 0 -289.33 PRESSURE: 964200 -11968.9 242.246 192.222 242.246 -11572.2 454.718 196.124 456.666 -13653.7 GPRESSURE: 964200 355.549 157.234 29.5223 111.285 521.914 169.981 159.061 281.208 -1486.26 PRESSAVG: 964200 505.108 -45.0498 56.3834 -45.0498 646.791 130.66 61.4805 134.103 -1104.72 GPRESSAVG: 964200 507.737 -30.6631 50.5272 -39.6034 654.988 123.5 62.3241 139.093 -1105.41 ENERGY: 964200 6472.6970 12197.9435 5049.1305 240.5145 -113595.9989 1112.2902 3.4888 0.0000 35371.2633 -53148.6710 309.9010 -88519.9343 -52953.5976 310.0619 -12398.2534 -202.9317 454563.8227 15.7254 19.1053 LDB: ============= START OF LOAD BALANCING ============== 22013.9 LDB: ============== END OF LOAD BALANCING =============== 22013.9 SMD 964300 -14.5 -8.89144 -3.51019 0 0 -262.217 PRESSURE: 964300 -11371.7 260.342 -52.4192 260.342 -11520.8 19.2696 -47.5656 11.0852 -13059.1 GPRESSURE: 964300 969.42 1.56171 -42.1359 85.7 718.484 22.7567 -104.054 66.3922 -1076.05 PRESSAVG: 964300 510.958 64.7824 96.9773 64.7824 581.925 67.0125 101.973 63.2989 -1143.18 GPRESSAVG: 964300 507.582 55.8016 109.426 65.5863 587.134 84.7181 100.594 68.4569 -1150 ENERGY: 964300 6416.8804 12282.8293 5037.1607 253.9036 -113467.5206 1139.1712 1.6726 0.0000 35221.1723 -53114.7305 308.5860 -88335.9028 -52926.4441 309.2883 -11983.8683 203.9508 454552.8228 -16.7663 -18.4296 LDB: ============= START OF LOAD BALANCING ============== 22016.1 LDB: TIME 22016.1 LOAD: AVG 1.56259 MAX 1.59937 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28174 LDB: TIME 22016.1 LOAD: AVG 1.56259 MAX 1.59937 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28174 LDB: ============== END OF LOAD BALANCING =============== 22016.1 SMD 964400 -14.1108 -9.29798 -4.33934 0 -0 25.4766 PRESSURE: 964400 -11639.4 -211.101 119.881 -211.101 -11817.8 -87.8799 119.999 -90.7826 -13098.5 GPRESSURE: 964400 656.333 -70.1711 122.105 -206.369 505.544 -70.4693 90.1979 -78.2675 -1117.53 PRESSAVG: 964400 570.952 -52.7608 96.717 -52.7608 615.079 36.5365 98.0858 28.0113 -1289.04 GPRESSAVG: 964400 578.839 -59.4358 95.579 -44.9048 616.311 23.8179 107.822 21.7941 -1285.45 ENERGY: 964400 6434.2805 12217.7943 4974.2416 220.1066 -113433.9042 1061.4126 1.5717 0.0000 35396.6187 -53127.8782 310.1232 -88524.4969 -52941.4501 309.4566 -12185.2606 14.7841 454309.4063 -34.3351 -30.0981 SMD 964500 -14.2773 -9.15667 -4.77743 0 -0 177.322 PRESSURE: 964500 -11900.4 -268.279 -58.8118 -268.279 -12100.3 -34.8141 -55.3197 -35.193 -13589.2 GPRESSURE: 964500 191.662 28.7075 167.358 61.7198 -8.96354 30.0922 51.0642 150.155 -1526.63 PRESSAVG: 964500 560.937 -10.6477 27.5678 -10.6477 607.088 43.0988 28.5943 42.6193 -1019.19 GPRESSAVG: 964500 559.173 -13.0562 25.7535 -11.2391 601.645 46.4286 22.7473 50.6911 -1018.65 ENERGY: 964500 6520.4699 12242.1250 5018.3610 235.9672 -113349.8529 1082.7686 2.6362 0.0000 35086.4166 -53161.1083 307.4054 -88247.5249 -52974.3685 308.9858 -12529.9642 -447.9783 454678.6298 49.6111 47.3906 SMD 964600 -14.7985 -9.5522 -4.37851 0 -0 38.3914 PRESSURE: 964600 -11352.6 -85.1073 -164.107 -85.1073 -11887.5 -4.2751 -159.994 -9.75606 -13042.1 GPRESSURE: 964600 1091.99 184.433 -238.908 98.5253 555.291 49.8388 -57.2863 101.616 -935.994 PRESSAVG: 964600 602.685 -47.9624 -2.95538 -47.9624 611.35 -19.2234 1.85032 -23.3909 -1272.03 GPRESSAVG: 964600 602.254 -38.0382 -7.59685 -61.8132 607.362 -28.0121 2.86614 -24.8239 -1270.79 ENERGY: 964600 6447.4892 12213.5992 4997.3228 236.8353 -113318.1249 1105.0665 2.6643 0.0000 35081.5679 -53233.5798 307.3629 -88315.1476 -53056.2781 308.4702 -12094.0817 237.0972 455226.5651 -19.3302 -20.3922 SMD 964700 -15.072 -9.52413 -3.8764 0 0 -136.388 PRESSURE: 964700 -12428.4 -100.655 14.3304 -100.655 -11856.9 224.865 14.8381 222.689 -13947.2 GPRESSURE: 964700 306.617 -162.625 -153.431 -229.345 492.78 51.26 50.4017 -2.9241 -1548.84 PRESSAVG: 964700 558.648 -2.49213 -52.3928 -2.49213 607.052 -15.2859 -52.098 -20.5723 -1100.09 GPRESSAVG: 964700 565.15 -0.379462 -51.1556 4.0668 613.159 -9.84318 -46.6672 -37.1809 -1099.85 ENERGY: 964700 6379.1557 12251.1931 5044.6119 256.6863 -113477.3960 1108.7766 1.6886 0.0000 35223.0140 -53212.2697 308.6021 -88435.2837 -53024.5606 308.7530 -12744.1421 -249.8136 455340.9762 21.8711 26.1537 SMD 964800 -14.9397 -9.04999 -3.68308 0 0 -203.893 PRESSURE: 964800 -11993.6 -156.368 -98.1949 -156.368 -11801.5 14.6275 -85.9831 11.512 -13233.7 GPRESSURE: 964800 581.954 -155.554 -7.74033 -118.554 607.129 -20.7043 -54.706 46.5429 -1169.4 PRESSAVG: 964800 568.266 -48.8079 -20.9783 -48.8079 606.102 -0.722742 -14.0828 -1.81047 -1185.65 GPRESSAVG: 964800 560.101 -58.0711 -17.0392 -45.8353 608.053 0.504311 -8.50259 16.7901 -1188.27 ENERGY: 964800 6425.5984 12262.5369 5042.4640 247.3723 -113664.6421 1246.8435 2.1961 0.0000 35223.2647 -53214.3662 308.6043 -88437.6310 -53022.1779 309.0925 -12342.9692 6.5612 454543.2269 -3.7597 -6.7058 SMD 964900 -14.6482 -9.56174 -3.82873 0 0 -153.642 PRESSURE: 964900 -11588.2 -151.095 -117.94 -151.095 -11915.2 346.398 -105.673 345.801 -13445.6 GPRESSURE: 964900 774.195 -217.33 -59.7765 -183.477 440.989 90.0681 48.107 219.772 -1360.61 PRESSAVG: 964900 675.55 -49.8651 86.3455 -49.8651 565.457 91.9829 98.645 91.0853 -1097.48 GPRESSAVG: 964900 671.454 -44.2482 89.2081 -44.453 558.309 83.5917 87.5147 85.9887 -1089 ENERGY: 964900 6433.3521 12090.7196 5088.3817 246.9541 -113303.2085 887.2706 2.4606 0.0000 35271.3177 -53282.7521 309.0253 -88554.0698 -53095.0159 309.1039 -12316.3312 -48.4759 454964.4234 47.8436 46.9197 SMD 965000 -14.3925 -9.41269 -4.24324 0 0 -9.98936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 965000 -11727.6 -109.262 -242.395 -109.262 -11955.7 -323.797 -229.414 -324.728 -13486.6 GPRESSURE: 965000 575.52 -49.3983 -42.6741 -53.3257 295.156 -392.824 36.9629 -180.165 -1377.86 PRESSAVG: 965000 578.9 -52.6435 -4.68227 -52.6435 586.715 -103.048 6.66099 -103.164 -1156.19 GPRESSAVG: 965000 582.424 -60.4679 -3.15518 -50.4277 591.669 -98.7346 12.0421 -105.92 -1158.88 TIMING: 965000 CPU: 22023.5, 0.0229266/step Wall: 22023.5, 0.0229266/step, 32.0654 hours remaining, 176.097656 MB of memory 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 6411.7349 12027.2866 5065.2181 266.6676 -113451.0133 1241.8097 1.8504 0.0000 35170.4719 -53265.9741 308.1418 -88436.4459 -53074.5843 308.6243 -12389.9796 -169.0606 455751.5229 3.1413 5.0702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 SMD 965100 -14.6252 -9.65098 -4.32423 0 -0 17.7981 PRESSURE: 965100 -10960.6 -142.943 -100.034 -142.943 -10998 10.4392 -98.3759 5.75999 -13016.7 GPRESSURE: 965100 1176.52 -49.5381 80.5236 -53.946 964.036 -84.7948 60.464 -63.2229 -972.757 PRESSAVG: 965100 685.387 -99.0686 88.3345 -99.0686 573.175 -75.6944 94.5655 -78.729 -1240.95 GPRESSAVG: 965100 686.206 -91.1629 79.878 -107.17 566.136 -68.8832 91.8135 -82.8286 -1242.8 ENERGY: 965100 6405.0899 12221.9598 5040.2567 250.9471 -113666.5198 1264.8945 0.4597 0.0000 35111.4144 -53371.4976 307.6244 -88482.9120 -53185.6066 308.5472 -11658.4038 389.2673 454289.1563 5.8704 3.1808 SMD 965200 -14.8284 -9.33497 -4.15955 0 0 -39.7589 PRESSURE: 965200 -11724.3 -475.505 -182.597 -475.505 -11747.8 277.277 -166.683 267.284 -12912.2 GPRESSURE: 965200 165.401 -403.589 135.659 -139.794 322.659 306.203 -20.6646 80.8523 -1100.02 PRESSAVG: 965200 622.498 -138.989 14.176 -138.989 533.269 52.0119 21.2766 46.6182 -1185.13 GPRESSAVG: 965200 622.137 -138.713 13.2308 -140.376 539.402 40.4282 23.8003 50.6882 -1185.26 ENERGY: 965200 6362.6192 12100.7785 5088.6652 257.3201 -113098.5676 813.9756 1.0522 0.0000 35079.4359 -53394.7209 307.3442 -88474.1567 -53207.1164 308.0484 -12128.0756 -203.9865 455432.8127 -9.7870 -7.9080 SMD 965300 -14.6971 -9.53246 -3.78148 0 0 -171.446 PRESSURE: 965300 -11643.9 -265.555 -288.381 -265.555 -11899 174.982 -275.039 170.453 -13243.1 GPRESSURE: 965300 450.995 -133.814 -218.698 -28.1639 582.302 -51.4218 -40.9685 74.85 -1255.8 PRESSAVG: 965300 584.116 -186.496 39.04 -186.496 524.686 51.3328 52.3284 43.8352 -1096.5 GPRESSAVG: 965300 587.627 -189.626 29.9589 -176.15 530.017 68.0791 53.716 50.3217 -1093.87 ENERGY: 965300 6391.8528 12177.1437 5061.1701 248.0520 -113603.0937 1156.8564 1.1096 0.0000 35125.1777 -53441.7315 307.7450 -88566.9092 -53248.0122 307.7200 -12261.9722 -74.1680 453649.2499 4.1009 7.9260 SMD 965400 -14.4553 -9.37314 -3.61441 0 0 -229.834 PRESSURE: 965400 -11940.3 -585.04 79.0618 -585.04 -11673.8 389.657 96.0221 389.417 -13075.8 GPRESSURE: 965400 629.679 -371.648 119.954 -156.088 639.37 255.154 116.035 206.564 -864.573 PRESSAVG: 965400 512.959 -91.5434 30.3684 -91.5434 625.852 25.793 47.177 22.4584 -1173.34 GPRESSAVG: 965400 514.81 -94.2108 34.8284 -86.071 618.796 28.4735 50.0585 14.1506 -1172.68 ENERGY: 965400 6349.4764 12100.7139 5120.5062 264.1090 -113855.4514 1420.1023 2.2324 0.0000 35169.7948 -53428.5165 308.1359 -88598.3113 -53237.1689 307.7278 -12229.9687 134.8252 454007.7967 -11.5098 -13.0246 SMD 965500 -14.3943 -9.46487 -3.78941 0 0 -169.388 PRESSURE: 965500 -11995.6 -193.88 310.893 -193.88 -11940.5 -0.708115 326.907 -10.1006 -13873.9 GPRESSURE: 965500 464.294 -71.7819 278.352 -84.5086 505.541 -38.3376 175.745 -188.352 -1501.19 PRESSAVG: 965500 566.46 -167.73 63.8592 -167.73 515.693 20.9448 78.2263 19.2943 -1109.27 GPRESSAVG: 965500 566.183 -160.747 61.7091 -185.475 511.789 8.35811 72.0798 18.556 -1111.49 ENERGY: 965500 6259.8086 12140.9178 5050.6527 256.7181 -113547.6177 1209.9196 2.1652 0.0000 35294.5065 -53332.9293 309.2285 -88627.4357 -53141.2657 308.7569 -12603.3403 -177.1189 454677.4961 -9.0391 -11.1721 SMD 965600 -14.4179 -9.24063 -4.44289 0 -0 57.2808 PRESSURE: 965600 -11294.6 -232.437 161.688 -232.437 -11537.7 -51.5501 174.237 -62.9442 -13487.2 GPRESSURE: 965600 1012.81 -165.723 31.9953 -10.5771 711.186 117.874 -105.238 111.603 -1374.52 PRESSAVG: 965600 661.586 -154.674 -15.336 -154.674 587.677 -1.8092 -0.184334 -15.7239 -1282.54 GPRESSAVG: 965600 659.697 -164.932 -17.7064 -142.641 597.697 0.663211 -10.3717 -4.14186 -1280.58 ENERGY: 965600 6377.8248 12189.4735 5038.7342 244.1356 -113376.6591 1109.3688 1.8667 0.0000 35171.0932 -53244.1623 308.1472 -88415.2555 -53057.7637 308.6313 -12106.4895 116.4931 454927.2901 -11.0927 -7.7275 SMD 965700 -14.3344 -9.49825 -4.3053 0 -0 9.13479 PRESSURE: 965700 -12100 -156.462 181.923 -156.462 -11626.7 -291.037 192.862 -296.49 -13413.4 GPRESSURE: 965700 516.48 4.51 263.673 -76.0211 483.891 -31.0746 334.504 -32.6254 -1400.54 PRESSAVG: 965700 641.196 -62.321 100.126 -62.321 692.926 12.4421 112.074 3.46782 -1274.12 GPRESSAVG: 965700 636.855 -52.1935 113.745 -67.5099 681.853 9.15388 121.837 0.689414 -1271.53 ENERGY: 965700 6508.4132 12187.5435 5007.3815 246.0366 -113919.2934 1292.9349 1.8818 0.0000 35432.4215 -53242.6804 310.4368 -88675.1019 -53059.7697 309.2607 -12380.0357 -133.3881 453676.6312 19.9994 15.7275 SMD 965800 -14.823 -9.10765 -4.13023 0 0 -52.0299 PRESSURE: 965800 -11458.8 -694.511 -160.917 -694.511 -11463.3 -124.036 -153.628 -124.908 -13403.7 GPRESSURE: 965800 847.178 -371.429 -0.899945 -490.895 929.229 10.247 -149.875 -7.09785 -1241.21 PRESSAVG: 965800 605.699 -95.458 23.9525 -95.458 711.34 41.4317 35.6425 38.6892 -1297.14 GPRESSAVG: 965800 606.077 -108.99 26.9177 -97.3751 706.102 43.7575 41.2139 29.638 -1298.87 ENERGY: 965800 6443.2578 12307.0127 5054.3989 247.1217 -113882.8161 1492.6207 1.1552 0.0000 35139.3073 -53197.9417 307.8688 -88337.2491 -53011.1346 309.3108 -12108.6046 178.3996 455073.0485 6.6330 4.4371 SMD 965900 -15.1796 -8.8763 -3.9622 0 0 -110.749 PRESSURE: 965900 -11052.6 -312.362 230.074 -312.362 -11301 -61.7408 233.809 -64.2277 -13060.8 GPRESSURE: 965900 702.146 -150.39 263.354 -88.6765 987.762 -61.5292 255.108 117.199 -1165.54 PRESSAVG: 965900 570.107 -76.3668 87.2887 -76.3668 642.021 21.6829 93.1181 17.4564 -1219.03 GPRESSAVG: 965900 574.708 -63.9135 82.6004 -76.3975 643.952 21.1028 85.3952 19.1969 -1219.65 ENERGY: 965900 6385.6893 12089.1268 4998.8126 247.4056 -113525.9116 1311.5770 0.9816 0.0000 35181.4105 -53310.9080 308.2376 -88492.3186 -53124.8537 308.3406 -11804.8107 174.7903 455361.2488 -2.2994 -0.3316 SMD 966000 -14.8638 -9.18509 -4.09613 0 0 -64.5706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 966000 -11698.2 2.31964 105.968 2.31964 -12324.6 180.541 111.812 181.432 -13432.4 GPRESSURE: 966000 376.617 64.7552 96.9388 241.1 -0.781582 23.9786 122.492 -87.7831 -1461.13 PRESSAVG: 966000 586.302 -120.861 46.8636 -120.861 588.972 -34.0732 49.5373 -35.0073 -1141.03 GPRESSAVG: 966000 581.363 -133.049 52.0981 -115.269 595.505 -35.7406 46.04 -37.0932 -1141.9 TIMING: 966000 CPU: 22046.3, 0.0227811/step Wall: 22046.3, 0.0227811/step, 31.8556 hours remaining, 176.097656 MB of memory 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 6485.2652 12177.3151 4991.4497 241.7888 -113418.2046 1153.8990 1.1033 0.0000 35072.3817 -53295.0018 307.2824 -88367.3835 -53110.4099 308.3110 -12485.0486 -361.7643 455747.8358 11.4136 11.6555 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 -14.3118 -9.51958 -4.27994 0 0 -1.0628 PRESSURE: 966100 -11477.6 -291.653 104.868 -291.653 -11544.3 180.272 112.121 178.7 -13315.3 GPRESSURE: 966100 747.901 -150.631 127.555 -123.346 1062.34 -145.147 262.226 -49.9555 -930.812 PRESSAVG: 966100 536.322 -30.4938 106.724 -30.4938 717.868 8.73339 113.96 8.87412 -1208.38 GPRESSAVG: 966100 545.629 -25.9311 101.074 -34.4148 717.528 6.02089 113.864 12.1999 -1206.69 ENERGY: 966100 6419.7824 12139.5142 5018.0138 225.9037 -113716.3883 1420.7360 0.9472 0.0000 35152.2599 -53339.2311 307.9822 -88491.4910 -53146.9421 307.8513 -12112.4215 293.1433 455029.0433 15.2708 18.8223 SMD 966200 -13.9258 -9.00932 -4.30971 0 -0 8.93313 PRESSURE: 966200 -11594.3 -197.977 -21.5576 -197.977 -11786.7 -44.4456 -14.403 -50.5715 -13727.6 GPRESSURE: 966200 545.262 -239.545 53.8847 -240.517 573.72 -0.753725 138.212 114.865 -1381.5 PRESSAVG: 966200 577.289 -140.424 -23.1704 -140.424 673.978 66.6963 -17.1273 59.8649 -1204.71 GPRESSAVG: 966200 572.076 -144.075 -23.8567 -145.583 674.112 58.2384 -14.231 64.3616 -1202.94 ENERGY: 966200 6356.9557 12193.4959 5065.6091 235.8074 -113730.0294 1219.9215 1.8705 0.0000 35337.3194 -53319.0498 309.6036 -88656.3692 -53126.0791 308.7199 -12369.5649 -87.5076 454021.4551 15.5194 14.4173 SMD 966300 -14.1397 -9.31007 -4.16981 0 0 -40.0156 PRESSURE: 966300 -11725 -141.297 -100.106 -141.297 -11948.4 -336.238 -92.3326 -344.244 -13227.3 GPRESSURE: 966300 400.824 -22.4368 59.8151 -150.631 435.862 14.4999 127.684 53.8942 -1262.05 PRESSAVG: 966300 596.545 -93.7164 -9.18209 -93.7164 522.202 0.517038 -0.0415366 -4.70182 -1145.48 GPRESSAVG: 966300 592.221 -87.1332 -9.33507 -91.6393 527.636 5.85932 0.002001 -3.62125 -1154.33 ENERGY: 966300 6457.2042 12253.5790 5084.0679 237.2789 -113438.6578 1035.2625 2.3204 0.0000 35033.8829 -53335.0621 306.9451 -88368.9449 -53147.8212 307.5922 -12300.2408 -141.7887 454679.3371 -8.9125 -11.4912 SMD 966400 -14.3932 -9.23566 -4.03783 0 0 -86.2117 PRESSURE: 966400 -11988.9 200.764 26.0543 200.764 -12215.9 153.506 39.7544 155.283 -13602.4 GPRESSURE: 966400 356.914 66.5323 26.2821 145.723 300.13 364.426 214.198 250.076 -1524.28 PRESSAVG: 966400 551.959 -41.4111 96.9219 -41.4111 579.02 -29.2034 106.451 -32.7976 -1139.22 GPRESSAVG: 966400 559.346 -54.0771 104.563 -41.2628 573.543 -22.5641 109.171 -34.6569 -1140.26 ENERGY: 966400 6457.4935 12175.7906 4985.7712 248.9131 -113377.9252 935.5789 2.1350 0.0000 35283.2728 -53288.9702 309.1301 -88572.2430 -53095.2570 308.3546 -12602.4336 -289.0798 455265.0908 -2.7460 -2.4571 SMD 966500 -14.4389 -8.98448 -3.81363 0 0 -164.446 PRESSURE: 966500 -11538.7 -123.608 177.225 -123.608 -11252.8 -235.163 196.138 -240.624 -13172.3 GPRESSURE: 966500 689.317 -53.5454 -1.55703 -83.5241 930.513 -103.395 208.699 -37.1287 -1071.19 PRESSAVG: 966500 551.247 -90.4025 100.802 -90.4025 613.769 -95.8138 116.431 -97.6032 -1163.98 GPRESSAVG: 966500 552.432 -76.219 94.402 -85.7204 614.248 -89.8428 110.213 -90.5553 -1160.13 ENERGY: 966500 6415.7588 12167.8157 4980.0172 243.1741 -113372.0485 1180.8245 2.9048 0.0000 35084.2375 -53297.3159 307.3863 -88381.5534 -53110.0442 308.4280 -11987.9567 182.8814 455155.2520 0.3455 2.1845 SMD 966600 -14.8533 -9.3639 -3.80509 0 0 -167.759 PRESSURE: 966600 -10967.4 -54.516 221.035 -54.516 -10922.8 238.604 239.48 225.822 -12418.4 GPRESSURE: 966600 1065.24 10.6762 138.085 -102.472 1121.39 146.313 18.6613 63.7048 -361.45 PRESSAVG: 966600 573.78 -62.8733 71.2746 -62.8733 562.446 -34.0385 91.8032 -42.3393 -1158.19 GPRESSAVG: 966600 571.995 -67.2009 74.6081 -63.8044 560.079 -46.9292 96.748 -49.5304 -1153.6 ENERGY: 966600 6370.9690 12125.7920 4970.0681 248.3589 -113392.1841 1217.3213 3.2017 0.0000 35258.3295 -53198.1436 308.9116 -88456.4731 -53009.6800 308.2033 -11436.2377 608.3949 454354.7307 -7.3223 -7.1766 SMD 966700 -14.8064 -9.00651 -4.23866 0 0 -17.4874 PRESSURE: 966700 -12083.2 -420.723 97.2323 -420.723 -11830.6 203.684 113.602 197.308 -14073 GPRESSURE: 966700 -149.134 -165.05 3.82191 -234.719 108.281 158.964 -0.411495 32.3261 -1803.71 PRESSAVG: 966700 537.358 -88.1293 48.1796 -88.1293 651.992 -109.001 64.2262 -116.141 -1157.25 GPRESSAVG: 966700 532.313 -87.4109 48.5288 -81.1015 654.511 -100.966 65.2014 -123.467 -1153.67 ENERGY: 966700 6515.6999 12158.6718 5069.9426 243.6808 -113132.7024 888.8916 2.9628 0.0000 35031.4961 -53221.3569 306.9242 -88252.8529 -53037.4036 308.6325 -12662.2630 -614.8546 455234.6701 10.6989 11.0525 SMD 966800 -14.2528 -9.64452 -4.35964 0 -0 24.1926 PRESSURE: 966800 -11163.2 -103.175 181.178 -103.175 -11379.6 84.4163 191.353 76.4584 -13138.8 GPRESSURE: 966800 1149.48 -154.613 80.4716 -144.119 945.04 31.7926 -38.5049 -81.493 -1075.55 PRESSAVG: 966800 516.72 -94.6023 64.0181 -94.6023 601.32 -94.9799 73.5248 -102.116 -1119.54 GPRESSAVG: 966800 522.461 -86.7533 58.9669 -98.0952 599.68 -91.2492 71.9697 -104.284 -1120.69 ENERGY: 966800 6343.1810 12218.6107 5075.1965 240.2939 -113501.2163 1254.1908 2.6872 0.0000 35174.9294 -53192.1268 308.1809 -88367.0562 -53002.1518 308.5519 -11893.8905 339.6581 454935.5918 -0.5009 0.4831 SMD 966900 -13.9116 -9.74156 -4.02151 0 0 -93.6207 PRESSURE: 966900 -12956 -204.818 409.413 -204.818 -12172.5 -151.362 425.277 -161.946 -13876.4 GPRESSURE: 966900 -426.058 -100.289 143.247 -238.203 303.763 -72.3387 456.703 27.4387 -1723.08 PRESSAVG: 966900 529.019 -5.82893 82.8411 -5.82893 614.614 -34.4382 96.5206 -45.2263 -1104.41 GPRESSAVG: 966900 532.476 -13.4859 89.1006 -13.2515 613.893 -37.984 88.9992 -27.6925 -1117.57 ENERGY: 966900 6561.1688 12116.9774 5010.4030 250.0699 -113141.5238 964.9933 1.6577 0.0000 35039.4921 -53196.7616 306.9942 -88236.2537 -53016.3030 308.1041 -13001.6478 -615.1243 456402.9985 13.0744 9.5996 SMD 967000 -13.5776 -9.65788 -3.93814 0 0 -122.928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 967000 -11760.9 -223.072 174.713 -223.072 -11631.4 -247.264 184.889 -260.862 -13057.6 GPRESSURE: 967000 534.323 -161.909 306.026 -207.659 739.516 -140.72 473.187 -183.429 -931.161 PRESSAVG: 967000 593.318 -143.582 133.843 -143.582 632.433 -170.058 146.411 -183.621 -1164.65 GPRESSAVG: 967000 588.729 -130.271 127.839 -143.008 633.805 -162.598 147.801 -191.919 -1162.1 TIMING: 967000 CPU: 22069.2, 0.0228487/step Wall: 22069.2, 0.0228487/step, 31.9437 hours remaining, 176.097656 MB of memory 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 6445.9151 12280.9615 5009.0677 236.3838 -113285.8368 1018.0751 1.8228 0.0000 35154.9119 -53138.6989 308.0055 -88293.6108 -52949.3600 309.0171 -12149.9787 114.2260 456402.7966 20.3662 20.1431 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 -13.8835 -9.54233 -4.23932 0 0 -18.6482 PRESSURE: 967100 -11775.7 136.43 22.8891 136.43 -11922.2 -196.967 32.1224 -201.309 -13311.7 GPRESSURE: 967100 619.999 -123.689 306.982 84.0017 335.01 -303.551 192.958 -213.06 -1149.28 PRESSAVG: 967100 543.783 -34.2742 101.946 -34.2742 652.324 -46.976 112.545 -58.3013 -1079.25 GPRESSAVG: 967100 535.932 -55.8747 98.7498 -29.4078 653.473 -61.2362 119.439 -53.1903 -1073.81 ENERGY: 967100 6430.5846 12084.4265 5002.5704 234.0255 -113608.2060 1247.1742 1.9792 0.0000 35475.6468 -53131.7989 310.8156 -88607.4457 -52938.3153 309.0997 -12336.5159 -64.7572 455430.8418 38.9515 38.5332 SMD 967200 -14.3127 -9.50233 -4.51066 0 -0 75.2658 PRESSURE: 967200 -11688.5 -69.2904 27.5174 -69.2904 -11582.7 120.105 39.992 109.774 -13218.8 GPRESSURE: 967200 565.543 -126.405 266.935 -77.5447 647.303 155.992 -13.8021 -51.3634 -1183.35 PRESSAVG: 967200 497.646 -34.8368 134.284 -34.8368 527.268 -92.536 146.891 -100.488 -1112.4 GPRESSAVG: 967200 501.224 -28.4958 135.602 -48.2011 526.636 -81.1341 142.135 -115.389 -1115.79 ENERGY: 967200 6482.4497 12223.4927 5088.4915 221.1263 -113567.5362 1249.7690 2.6833 0.0000 35127.2239 -53172.2998 307.7629 -88299.5237 -52983.4704 308.7797 -12163.3465 9.8304 454654.1567 -29.1622 -29.3111 SMD 967300 -14.8297 -9.08914 -4.27752 0 0 -6.07155 PRESSURE: 967300 -11554.2 -204.98 144.091 -204.98 -11192.8 -133.368 155.422 -151.561 -12983.8 GPRESSURE: 967300 660.158 -427.036 114.912 -157.544 785.181 -82.3972 298.73 -126.861 -1079.62 PRESSAVG: 967300 565.55 -89.5155 52.2645 -89.5155 708.178 -132.798 67.3331 -146.086 -1204.55 GPRESSAVG: 967300 567.67 -87.2426 57.3619 -75.098 703.962 -142.809 64.1207 -135.027 -1195.1 ENERGY: 967300 6381.8919 12220.1770 5070.0117 237.9248 -113134.9724 1037.0286 1.8971 0.0000 35081.0091 -53105.0322 307.3580 -88186.0413 -52920.5331 309.0427 -11910.2706 121.9056 455614.0674 23.0592 25.5111 SMD 967400 -14.8415 -8.8672 -4.01302 0 0 -98.3059 PRESSURE: 967400 -11908.4 -59.2209 381.419 -59.2209 -11091.2 26.6216 392.819 16.3846 -13334.2 GPRESSURE: 967400 394.204 -271.011 54.6219 -117.601 892.699 -17.0038 163.675 -126.896 -1377.47 PRESSAVG: 967400 422.145 -103.564 57.9481 -103.564 644.968 -143.591 68.1677 -158.054 -1091.26 GPRESSAVG: 967400 426.123 -100.995 44.034 -114.665 636.95 -143.986 74.2528 -158.601 -1090.38 ENERGY: 967400 6452.3249 12092.1966 5080.9898 254.0957 -113306.1424 1040.8156 1.5432 0.0000 35288.7397 -53095.4367 309.1780 -88384.1765 -52907.1878 308.8849 -12111.2570 -30.1889 454936.2869 -8.0487 -9.1027 SMD 967500 -14.012 -9.21845 -3.84133 0 0 -158.297 PRESSURE: 967500 -11583 -13.6145 665.572 -13.6145 -11067.4 10.9925 674.796 4.09839 -12837.4 GPRESSURE: 967500 714.632 55.387 353.095 -40.2334 1005.23 -43.6489 303.939 -6.31833 -867.31 PRESSAVG: 967500 440.135 -62.1267 212.467 -62.1267 699.941 -154.792 222.949 -162.901 -1123.77 GPRESSAVG: 967500 441.744 -63.5994 225.947 -46.9905 710.275 -159.498 216.575 -159.166 -1129.82 ENERGY: 967500 6542.8552 12094.7917 5060.7182 236.7110 -113594.9904 1372.3064 1.4713 0.0000 35182.6428 -53103.4939 308.2484 -88286.1367 -52931.7881 309.2801 -11829.2322 284.1842 454418.5021 5.4358 7.3986 SMD 967600 -13.6632 -9.04494 -4.06402 0 0 -81.2838 PRESSURE: 967600 -11983.5 -78.846 236.329 -78.846 -11280 -322.951 238.178 -317.551 -13681.5 GPRESSURE: 967600 258.841 68.6884 39.591 7.1024 633.061 -79.5269 131.439 -269.971 -1641.03 PRESSAVG: 967600 442.983 -125.407 139.511 -125.407 688.378 -64.327 144.148 -65.0897 -1037.41 GPRESSAVG: 967600 436.227 -124.286 135.874 -134.346 693.39 -54.2943 141.826 -76.3014 -1034.04 ENERGY: 967600 6429.4435 12347.1910 5113.3210 228.8117 -113330.7581 953.8181 2.0795 0.0000 35123.6515 -53132.4419 307.7316 -88256.0934 -52947.8573 308.8751 -12315.0044 -249.7083 454243.2440 31.3160 31.8594 SMD 967700 -13.665 -9.16033 -4.2652 0 0 -11.743 PRESSURE: 967700 -12467.5 -183.355 261.171 -183.355 -10900.8 -272.363 265.44 -282.43 -12977.1 GPRESSURE: 967700 148.889 7.99337 160.277 58.4952 1176.68 -352.94 268.827 -311.524 -855.6 PRESSAVG: 967700 388.304 -53.1508 211.193 -53.1508 855.663 -94.2932 216.745 -95.9888 -1265.62 GPRESSAVG: 967700 393.253 -42.2267 211.504 -55.3784 851.655 -95.378 224.789 -103.02 -1268.23 ENERGY: 967700 6446.4475 12207.3800 5046.0275 262.4072 -113726.7902 1207.3017 2.2868 0.0000 35348.7929 -53206.1467 309.7041 -88554.9395 -53020.8818 309.3687 -12115.1213 156.6558 454141.3477 -7.2179 -7.7729 SMD 967800 -14.0331 -9.03655 -4.14088 0 0 -55.2768 PRESSURE: 967800 -12327.9 -435.825 467.008 -435.825 -11216.6 -155.863 477.115 -179.498 -12796.9 GPRESSURE: 967800 296.26 -145.162 295.764 -393.087 862.327 -166.182 80.5757 -168.846 -667.71 PRESSAVG: 967800 236.525 -101.532 199.008 -101.532 719.23 -167.271 206.472 -182.998 -1079.11 GPRESSAVG: 967800 245.233 -104.284 201.524 -108.297 710.559 -164.679 203.957 -175.66 -1076.06 ENERGY: 967800 6380.9236 12341.5641 5027.7034 264.5455 -113345.3739 947.1965 2.3816 0.0000 35188.0090 -53193.0501 308.2955 -88381.0592 -53011.3694 308.9806 -12113.7986 163.6256 454268.7504 -41.1174 -40.0890 SMD 967900 -14.4169 -9.13819 -3.68662 0 0 -213.434 PRESSURE: 967900 -11842.9 114.117 545.446 114.117 -11912 -38.0623 557.017 -44.3946 -13687.2 GPRESSURE: 967900 467.87 13.195 311.342 -31.1222 483.897 -207.098 238.968 -223.039 -1366.82 PRESSAVG: 967900 233.636 -118.621 191.683 -118.621 692.818 -146.278 202.076 -162.159 -1047.01 GPRESSAVG: 967900 225.889 -127.377 187.112 -120.119 701.796 -140.384 196.692 -163.214 -1048.41 ENERGY: 967900 6350.4720 12278.2010 5058.8993 255.8610 -113448.6811 970.7314 2.1544 0.0000 35384.1146 -53148.2473 310.0136 -88532.3618 -52960.1206 309.4227 -12480.7086 -138.3523 455735.7608 -40.1870 -40.2407 SMD 968000 -15.0566 -8.72973 -3.84135 0 0 -160.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 968000 -11928 336.674 447.678 336.674 -11702.1 59.0794 453.319 59.9865 -12733.3 GPRESSURE: 968000 526.344 171.33 152.407 195.633 509.757 -67.2796 282.887 -199.577 -959.683 PRESSAVG: 968000 419.251 11.4337 223.869 11.4337 652.802 33.2222 232.574 27.5615 -1095.75 GPRESSAVG: 968000 419.679 8.22137 234.201 20.3188 650.292 22.5373 232.864 22.1366 -1096.47 TIMING: 968000 CPU: 22092, 0.0228076/step Wall: 22092, 0.0228076/step, 31.88 hours remaining, 176.097656 MB of memory 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 6337.6851 12338.5769 5056.3849 246.8590 -113519.1572 1094.2245 1.3821 0.0000 35318.1380 -53125.9067 309.4356 -88444.0447 -52934.2595 309.5631 -12121.1262 25.4729 454935.2946 -7.8991 -8.8322 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 -14.9571 -9.26786 -3.98619 0 0 -110.058 PRESSURE: 968100 -12046.9 1.65 366.522 1.65 -11681.7 99.3296 369.738 82.8829 -13834.2 GPRESSURE: 968100 357.835 -206.61 234.407 43.1637 606.787 -58.2854 215.842 -152.544 -1550.84 PRESSAVG: 968100 520.041 3.10563 223.253 3.10563 654.428 -23.3609 226.179 -30.2301 -1129.78 GPRESSAVG: 968100 519.908 3.80524 210.624 14.6543 656.779 -24.9539 237.078 -30.5922 -1129.53 ENERGY: 968100 6390.9892 12279.6047 5083.0641 249.0155 -113969.4595 1449.7631 2.1265 0.0000 35329.6190 -53185.2774 309.5361 -88514.8964 -52999.8010 309.2595 -12520.9298 -195.4052 455280.0517 14.8966 15.7202 SMD 968200 -14.5355 -9.63342 -4.30522 0 -0 0.423053 PRESSURE: 968200 -12106.1 230.041 602.118 230.041 -11522.1 114.132 603.551 106.095 -13253.8 GPRESSURE: 968200 148.585 142.446 265.058 158.669 797.266 -4.75718 243.458 -60.1542 -1167 PRESSAVG: 968200 614.897 -41.159 144.031 -41.159 841.954 35.5829 144.701 22.8774 -1366.74 GPRESSAVG: 968200 603.38 -33.774 148.904 -50.6946 847.499 31.8454 135.444 43.6316 -1361.89 ENERGY: 968200 6430.0327 12237.2618 5071.5983 224.0063 -113426.3635 1020.3109 1.9513 0.0000 35271.6218 -53169.5805 309.0280 -88441.2023 -52981.2500 309.2378 -12294.0148 -73.7150 456869.8637 30.0384 29.6626 LDB: ============= START OF LOAD BALANCING ============== 22105.2 LDB: ============== END OF LOAD BALANCING =============== 22105.3 SMD 968300 -14.4025 -9.08859 -4.4806 0 -0 61.0026 PRESSURE: 968300 -11360.1 -154.917 95.7341 -154.917 -11370.7 227.875 103.9 235.28 -13192.4 GPRESSURE: 968300 835.864 63.9733 183.291 -58.6372 976.733 29.1332 140.539 152.757 -1060.09 PRESSAVG: 968300 532.634 6.07023 240.62 6.07023 719.424 97.6996 242.675 97.0966 -1252.01 GPRESSAVG: 968300 548.365 3.67274 246.455 6.89837 705.924 101.014 245.904 83.9678 -1256.61 ENERGY: 968300 6441.7156 12155.3844 5074.6214 241.4574 -113637.0052 1339.8592 1.7046 0.0000 35201.9065 -53180.3562 308.4172 -88382.2626 -52991.7281 309.0067 -11974.4134 250.8356 456641.6298 0.0153 -0.7728 LDB: ============= START OF LOAD BALANCING ============== 22107.6 LDB: TIME 22107.6 LOAD: AVG 1.56289 MAX 1.61276 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28247 LDB: TIME 22107.6 LOAD: AVG 1.56289 MAX 1.61276 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28247 LDB: ============== END OF LOAD BALANCING =============== 22107.6 SMD 968400 -14.6781 -8.81903 -4.70159 0 -0 137.427 PRESSURE: 968400 -11388.5 -71.2345 10.4589 -71.2345 -11529.6 213.081 22.8824 210.825 -14159.4 GPRESSURE: 968400 838.468 -148.001 255.003 -33.6513 831.605 -35.8426 270.46 79.0499 -1747.47 PRESSAVG: 968400 621.39 -108.964 238.765 -108.964 752.689 -24.2953 248.147 -21.0172 -1412.94 GPRESSAVG: 968400 617.575 -114.014 229.299 -98.0079 757.411 -24.8286 258.714 -17.2408 -1414.89 ENERGY: 968400 6423.3859 12265.1814 5071.7670 242.1364 -113850.1817 1339.4271 2.5436 0.0000 35302.3738 -53203.3665 309.2974 -88505.7403 -53007.2007 309.4800 -12359.1795 -25.7994 455718.8513 -12.9533 -13.3029 SMD 968500 -14.6858 -9.17594 -4.31516 0 -0 2.83464 PRESSURE: 968500 -12593.9 -119.449 77.4843 -119.449 -11902.6 -61.2818 90.7301 -71.5176 -13951.5 GPRESSURE: 968500 81.5618 -147.951 17.2649 -152.83 304.075 -102.235 44.6617 -45.5136 -1651.81 PRESSAVG: 968500 634.848 -51.3186 158.31 -51.3186 772.99 -105.258 174.254 -111.659 -1394.7 GPRESSAVG: 968500 627.528 -35.6153 165.229 -64.5558 781.135 -101.023 157.312 -118.716 -1385.22 ENERGY: 968500 6417.8237 12285.6443 5039.4053 258.7630 -113474.9046 1058.1593 2.4232 0.0000 35212.3153 -53200.3705 308.5084 -88412.6858 -53008.7721 309.6052 -12816.0245 -422.0569 456670.6506 4.3784 7.8153 SMD 968600 -14.7581 -9.18186 -3.99118 0 0 -110.062 PRESSURE: 968600 -11910 -53.9459 -8.5116 -53.9459 -11422.6 -181.536 2.00766 -192.329 -13424.1 GPRESSURE: 968600 642.25 245.484 -164.834 35.8239 646.978 -347.573 142.998 -67.9024 -1221.56 PRESSAVG: 968600 505.271 -88.2105 75.4496 -88.2105 801.083 -61.8528 85.9853 -74.9975 -1290.97 GPRESSAVG: 968600 507.028 -97.8146 70.524 -88.5733 795.703 -58.9902 93.968 -66.1143 -1294.45 ENERGY: 968600 6428.7289 12219.2237 5033.7246 241.9084 -113633.5438 1249.4808 2.1509 0.0000 35294.9837 -53163.3427 309.2327 -88458.3264 -52974.6845 309.5617 -12252.2553 22.5544 456044.7609 5.1264 2.7613 SMD 968700 -15.3351 -9.40375 -3.80972 0 0 -173.446 PRESSURE: 968700 -12078.6 253.361 176.135 253.361 -11128.4 -21.1196 188.818 -26.0373 -13833.2 GPRESSURE: 968700 178.086 225.507 19.4422 224.923 829.863 -264.892 278.361 75.0349 -1617.77 PRESSAVG: 968700 624.21 -24.899 19.5161 -24.899 785.052 -175.93 31.4998 -183.599 -1286 GPRESSAVG: 968700 623.858 -21.5481 23.2496 -21.7049 780.592 -183.792 31.7274 -184.04 -1289.99 ENERGY: 968700 6543.3077 12215.6034 5066.0563 250.3994 -113612.0513 1265.2438 1.8943 0.0000 35121.5507 -53147.9957 307.7132 -88269.5464 -52961.0918 309.1365 -12346.7296 -203.2750 456341.9370 41.0871 38.1529 SMD 968800 -15.4657 -9.7249 -4.11078 0 0 -69.2078 PRESSURE: 968800 -11589.4 -190.368 -98.8654 -190.368 -11027.8 269.055 -90.5729 264.308 -13526.6 GPRESSURE: 968800 645.799 -153.742 -147.129 -81.506 900.148 187.217 15.2272 306.683 -1364.7 PRESSAVG: 968800 527.937 -58.309 39.8354 -58.309 747.339 -101.914 50.8788 -101.644 -1345.25 GPRESSAVG: 968800 527.291 -61.352 42.6423 -54.9363 751.296 -103.626 44.4816 -111.449 -1346 ENERGY: 968800 6374.9418 12305.4935 5082.5353 266.1305 -113843.6776 1416.6770 1.4355 0.0000 35388.4592 -53008.0050 310.0517 -88396.4642 -52825.2855 309.6818 -12047.9315 60.4151 456644.1359 -23.3241 -22.4719 SMD 968900 -14.987 -9.18768 -4.3477 0 -0 12.7482 PRESSURE: 968900 -12462.1 -591.157 -150.126 -591.157 -11609.8 -133.05 -139.249 -150.874 -14163 GPRESSURE: 968900 19.9185 -68.4451 -96.5057 -326.044 542.183 -50.6844 110.051 17.5777 -1777.98 PRESSAVG: 968900 459.02 -118.762 -18.7977 -118.762 838.404 31.874 -9.58362 19.1631 -1377.3 GPRESSAVG: 968900 459.81 -112.885 -21.0685 -114.191 846.728 36.7502 0.183507 25.3132 -1381.1 ENERGY: 968900 6447.9136 12338.0886 5095.9223 243.4647 -113792.3578 1358.4507 2.0077 0.0000 35384.3618 -52922.1485 310.0158 -88306.5103 -52735.5219 310.9455 -12744.9650 -405.2943 456881.9640 -26.6247 -24.8547 SMD 969000 -14.6871 -9.72934 -4.77874 0 -0 162.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 969000 -11397.5 253.413 -139.922 253.413 -11439.5 223.956 -135.577 211.305 -13103.2 GPRESSURE: 969000 1000.75 110.407 -340.987 255.034 901.376 -8.87052 -201.112 -107.388 -701.049 PRESSAVG: 969000 529.617 -177 20.3302 -177 795.659 -97.6489 25.832 -113.07 -1304.86 GPRESSAVG: 969000 531.449 -191.55 16.3492 -183.076 786.667 -99.5772 29.997 -120.994 -1300.44 TIMING: 969000 CPU: 22115, 0.0229992/step Wall: 22115, 0.0229992/step, 32.1414 hours remaining, 176.097656 MB of memory 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 6499.2837 12311.2143 5091.8238 250.5980 -113750.4142 1409.8634 1.7093 0.0000 35283.7247 -52902.1970 309.1341 -88185.9217 -52717.2275 310.9106 -11980.0551 400.3586 455322.2113 6.8053 5.8933 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 -14.5764 -9.46887 -4.48279 0 -0 58.9844 PRESSURE: 969100 -11712.3 26.8142 209.155 26.8142 -11331.1 387.099 212.593 366.038 -13497.5 GPRESSURE: 969100 681.762 -156.407 225.778 -86.4075 953.085 200.064 97.1095 293.982 -724.776 PRESSAVG: 969100 506.628 13.6386 48.716 13.6386 742.563 55.5377 54.3779 40.2588 -1286.23 GPRESSAVG: 969100 508.199 17.8299 53.128 22.9678 741.104 53.4462 34.1981 43.2115 -1286.5 ENERGY: 969100 6430.2753 12257.7005 5065.4950 256.2545 -113778.8668 1346.7332 2.7385 0.0000 35521.6821 -52897.9876 311.2189 -88419.6697 -52708.6988 310.2344 -12180.2860 303.3568 454678.4562 -12.3453 -12.3993 SMD 969200 -15.1939 -9.3121 -3.86918 0 0 -154.527 PRESSURE: 969200 -11769.2 -178.289 -69.6333 -178.289 -11766.9 -428.853 -55.141 -445.276 -13428.2 GPRESSURE: 969200 393.57 -363.576 31.399 -230.916 194.358 -222.911 -4.71609 -234.637 -990.105 PRESSAVG: 969200 502.155 -75.9283 -10.2767 -75.9283 748.832 -56.795 -2.71961 -75.6193 -1225.95 GPRESSAVG: 969200 498.278 -68.2433 -9.18447 -80.1764 746.597 -51.3807 10.0827 -82.4033 -1227.6 ENERGY: 969200 6372.4566 12342.5385 5115.5900 255.2022 -113810.6995 1419.2791 2.9194 0.0000 35341.1767 -52961.5371 309.6374 -88302.7138 -52772.2458 310.4674 -12321.4334 -134.0589 455102.5877 8.3444 5.7596 SMD 969300 -15.2822 -9.12818 -3.54569 0 0 -267.256 PRESSURE: 969300 -11698.8 -108.19 -407.029 -108.19 -10991.5 95.6556 -390.917 84.0456 -13689.4 GPRESSURE: 969300 449.086 -197.289 -214.882 -122.004 825.096 64.3274 -293.709 -58.9426 -1313.52 PRESSAVG: 969300 454.522 -102.145 61.6515 -102.145 819.681 11.5666 76.6307 -0.463491 -1281.65 GPRESSAVG: 969300 446.877 -106.017 61.1215 -104.752 821.761 8.30812 84.0196 -1.19773 -1280.86 ENERGY: 969300 6417.5199 12405.4590 5074.6376 245.6689 -113700.4164 1299.0598 1.8372 0.0000 35258.5059 -52997.7282 308.9131 -88256.2341 -52809.2407 309.7526 -12126.5513 -13.1113 456082.5201 -2.4821 -4.0757 SMD 969400 -14.3957 -9.11396 -3.76442 0 0 -191.617 PRESSURE: 969400 -11660.3 56.8874 -182.118 56.8874 -11460.5 160.524 -169.799 149.801 -13638.6 GPRESSURE: 969400 292.756 24.7312 -68.3568 -66.1433 892.608 107.058 -181.701 86.9994 -1278.27 PRESSAVG: 969400 584.706 -70.2532 34.6254 -70.2532 879.906 -25.7127 49.0814 -37.4884 -1420.74 GPRESSAVG: 969400 586.779 -63.6726 34.5742 -72.4597 890.568 -27.9052 40.8766 -35.3483 -1422.13 ENERGY: 969400 6444.0382 12294.9816 5051.3277 257.8715 -113803.3531 1397.7314 2.5372 0.0000 35261.9223 -53092.9431 308.9430 -88354.8654 -52909.2364 309.9850 -12253.1533 -30.9679 455293.8143 14.6243 18.4065 SMD 969500 -13.917 -9.33678 -4.43731 0 -0 41.796 PRESSURE: 969500 -11498.6 155.421 -142.644 155.421 -11129.5 216.528 -133.668 208.057 -13660 GPRESSURE: 969500 399.488 -123.996 -25.2066 78.2633 884.579 79.8037 52.2503 -8.9901 -1623.03 PRESSAVG: 969500 577.503 -29.843 53.792 -29.843 811.005 42.5929 65.7357 32.2506 -1380.7 GPRESSAVG: 969500 585.107 -35.5167 46.9665 -30.7211 800.235 49.4707 64.4173 37.7478 -1373.49 ENERGY: 969500 6496.7306 12317.6544 5071.8338 237.9332 -113612.4642 1171.9413 1.8692 0.0000 35092.5341 -53221.9677 307.4590 -88314.5017 -53041.4439 309.6259 -12096.0280 -112.9865 455921.5135 2.6013 3.9519 SMD 969600 -13.7533 -9.53892 -4.9084 0 -0 205.103 PRESSURE: 969600 -11918.2 201.669 -167.333 201.669 -11919.6 144.703 -157.728 127.211 -13717.9 GPRESSURE: 969600 379.478 -105.017 -103.508 93.9386 502.991 37.8507 61.3702 301.027 -1609.77 PRESSAVG: 969600 491.102 -92.8908 90.0694 -92.8908 879.625 -5.19095 100.659 -18.3356 -1363.54 GPRESSAVG: 969600 505.255 -94.4124 94.7224 -88.6977 879.888 -0.965185 100.067 -11.0543 -1370.36 ENERGY: 969600 6457.3459 12246.7460 5037.3714 237.4780 -113721.2194 1216.1708 1.7958 0.0000 35389.4109 -53134.9007 310.0600 -88524.3116 -52944.7774 309.4460 -12518.5507 -242.4350 456070.2649 2.3952 4.9268 SMD 969700 -14.2856 -9.56762 -4.41325 0 -0 32.7419 PRESSURE: 969700 -11436.9 -364.814 -63.5872 -364.814 -11542.8 409.367 -61.7149 407.769 -13555.5 GPRESSURE: 969700 752.594 -271.946 -1.84739 -201.462 1091.6 333.735 67.1952 323.96 -1129.2 PRESSAVG: 969700 480.18 -97.0305 108.206 -97.0305 826.137 142.322 114.845 133.242 -1281.3 GPRESSAVG: 969700 475.911 -82.3672 107.887 -105.757 833.209 135.431 122.399 133.135 -1279.95 ENERGY: 969700 6450.8243 12214.2863 5136.0061 233.7339 -113899.3461 1442.0544 2.0438 0.0000 35276.1780 -53144.2193 309.0679 -88420.3973 -52955.9691 309.6410 -12178.3860 238.3327 455079.1581 8.3388 9.7225 SMD 969800 -14.7722 -9.39369 -3.81635 0 0 -174.965 PRESSURE: 969800 -12113.5 -299.847 478.236 -299.847 -11841 534.547 483.415 536.115 -13691.2 GPRESSURE: 969800 260.115 -98.703 168.327 -296.467 453.812 355.63 176.615 316.308 -1554.45 PRESSAVG: 969800 518.385 -42.7708 157.831 -42.7708 733.504 14.0701 159.119 13.6088 -1227.37 GPRESSAVG: 969800 510.12 -56.0693 158.143 -31.4863 726.973 10.0726 149.335 2.79419 -1226.12 ENERGY: 969800 6488.2837 12206.3124 5093.5892 251.9235 -113213.9672 1007.3347 2.8842 0.0000 35021.9644 -53141.6751 306.8407 -88163.6396 -52951.9600 309.2932 -12548.5894 -280.1745 456024.1214 8.1738 3.6576 SMD 969900 -14.4898 -9.34706 -3.37585 0 0 -328.342 PRESSURE: 969900 -12105.2 -118.369 435.634 -118.369 -11556.6 125.27 436.211 129.392 -13659.7 GPRESSURE: 969900 833.648 -16.821 42.4761 5.41277 727.864 187.507 261.477 115.073 -1181.4 PRESSAVG: 969900 589.404 -107.071 218.966 -107.071 684.545 25.4737 222.889 28.5673 -1396.43 GPRESSAVG: 969900 589.415 -108.155 213.415 -105.699 685.836 28.2043 226.186 38.6108 -1396.02 ENERGY: 969900 6430.6485 12271.1588 5111.5547 245.8974 -113618.8728 1111.4741 2.3606 0.0000 35322.1875 -53123.5910 309.4710 -88445.7785 -52934.9633 308.6385 -12440.5017 126.7041 454163.1912 -40.8286 -40.2555 SMDTITLE: TS CURRENT_POSITION FORCE SMD 970000 -14.2241 -9.65494 -3.77738 0 0 -189.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 970000 -11674.6 13.9881 110.97 13.9881 -10760.8 231.43 110.604 233.534 -13104.1 GPRESSURE: 970000 1024.19 -42.1115 120.69 31.5467 1505.89 252.29 199.178 349.044 -749.486 PRESSAVG: 970000 593.398 -21.6167 193.728 -21.6167 661.714 94.5225 194.941 97.9639 -1202.16 GPRESSAVG: 970000 597.57 -27.144 192.89 -14.328 660.863 88.644 202.692 100.961 -1208.1 TIMING: 970000 CPU: 22137.9, 0.0228925/step Wall: 22137.9, 0.0228925/step, 31.9859 hours remaining, 176.097656 MB of memory 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 6462.2102 12354.3682 5020.3025 245.3341 -113959.4597 1496.9245 1.4427 0.0000 35308.9422 -53069.9353 309.3550 -88378.8775 -52887.0551 309.4775 -11846.5052 593.5323 453186.1280 17.6520 16.7775 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 -14.2227 -9.86836 -4.3656 0 -0 14.8005 PRESSURE: 970100 -11477.5 -158.752 141.148 -158.752 -11645.9 3.94859 138.473 8.31019 -13461.3 GPRESSURE: 970100 893.732 -42.2727 81.6175 14.9291 843.812 -17.1111 115.074 -56.0319 -1030.5 PRESSAVG: 970100 572.586 -73.5181 153.706 -73.5181 626.821 -19.4743 152.382 -15.6181 -1244.99 GPRESSAVG: 970100 569.842 -74.2169 172.155 -80.2883 624.528 -7.33465 150.05 -20.9401 -1238.7 ENERGY: 970100 6324.2284 12250.1035 5020.5367 247.4801 -113592.7897 1130.5250 0.7332 0.0000 35579.8689 -53039.3139 311.7287 -88619.1828 -52850.8125 310.1363 -12194.9151 235.6798 453810.7294 -15.1944 -14.7763 SMD 970200 -14.2985 -9.18898 -5.05985 0 -0 255.629 PRESSURE: 970200 -12040.4 15.9934 244.944 15.9934 -11746 91.1219 249.413 81.6168 -13578.5 GPRESSURE: 970200 360.875 45.2399 238.538 -25.48 784.596 151.282 101.908 204.972 -1376.43 PRESSAVG: 970200 551.82 -82.852 124.685 -82.852 695.988 24.5749 124.881 21.5611 -1199.03 GPRESSAVG: 970200 551.736 -82.8959 110.729 -89.535 702.547 18.7335 122.033 16.4214 -1205.02 ENERGY: 970200 6391.7234 12297.5662 5110.8818 248.6524 -113111.4212 864.4216 1.0306 0.0000 35145.8462 -53051.2991 307.9260 -88197.1453 -52868.8953 308.8426 -12454.9627 -76.9875 455144.4447 16.2587 16.4204 SMD 970300 -13.9448 -9.24338 -4.60182 0 -0 96.1658 PRESSURE: 970300 -12219.3 199.05 -46.1716 199.05 -12085.4 1.21784 -29.0626 -6.19951 -13492.3 GPRESSURE: 970300 271.708 42.4207 78.2877 69.8514 237.09 117.297 101.413 -15.5698 -1540.95 PRESSAVG: 970300 496.712 -95.6229 77.0127 -95.6229 793.839 53.2732 86.4767 46.0928 -1226.5 GPRESSAVG: 970300 499.993 -90.3416 75.1543 -98.3513 789.497 55.3468 89.182 44.2795 -1226.66 ENERGY: 970300 6458.4740 12311.7997 5056.0233 256.1054 -113255.9541 898.4164 2.4249 0.0000 35312.9142 -52959.7962 309.3898 -88272.7105 -52774.0368 309.5353 -12599.0318 -344.0495 455272.1977 21.3488 20.9434 SMD 970400 -13.8047 -9.64229 -3.68154 0 0 -223.882 PRESSURE: 970400 -11801.8 -131.378 -171.003 -131.378 -11603.5 -148.455 -155.032 -161.706 -12973 GPRESSURE: 970400 674.057 -268.067 92.5439 -242.069 617.066 -182.336 0.923709 -129.048 -1001.4 PRESSAVG: 970400 622.776 -113.974 93.8858 -113.974 686.312 -2.56245 111.864 -14.8396 -1304.12 GPRESSAVG: 970400 615.758 -123.343 98.771 -100.045 689.725 -12.4688 109.944 -1.49222 -1301.47 ENERGY: 970400 6399.9814 12333.9338 5106.4763 234.9009 -113491.2153 1226.3852 1.9457 0.0000 35243.4861 -52944.1060 308.7815 -88187.5920 -52753.0368 309.6011 -12126.1167 96.5736 454268.9223 1.6563 1.3375 SMD 970500 -14.0443 -9.28667 -3.17609 0 0 -399.82 PRESSURE: 970500 -11809.3 -84.7202 -100.809 -84.7202 -11375.4 530.279 -73.9468 513.558 -12951 GPRESSURE: 970500 479.22 -132.384 -30.1917 -73.1442 942.802 165.634 46.5963 93.0048 -942.332 PRESSAVG: 970500 531.38 -70.7771 112.037 -70.7771 670.096 69.9143 132.376 53.7863 -1113.35 GPRESSAVG: 970500 538.899 -67.5377 105.263 -70.8055 664.204 75.8539 143.447 48.0533 -1119.47 ENERGY: 970500 6370.2026 12198.9058 5065.6306 277.0365 -113353.1904 1141.6319 2.8764 0.0000 35411.7962 -52885.1106 310.2561 -88296.9068 -52690.0764 309.6341 -12045.2450 159.8966 455121.0824 29.3753 27.8794 SMD 970600 -14.8884 -9.26857 -3.65857 0 0 -232.558 PRESSURE: 970600 -11835.3 -127.5 90.064 -127.5 -11092.2 114.978 112.299 95.6779 -13303.6 GPRESSURE: 970600 663.355 -141.617 196.375 22.0698 995.825 -148.265 150.688 -32.6124 -1050.06 PRESSAVG: 970600 478.993 -9.57821 92.4304 -9.57821 588.611 79.7716 115.66 62.2741 -1133.81 GPRESSAVG: 970600 463.743 -2.95324 90.4581 -10.9737 595.748 82.2008 105.891 62.0788 -1125.05 ENERGY: 970600 6437.8783 12288.7135 5103.1279 261.3560 -113494.1491 1292.8538 3.2472 0.0000 35148.3077 -52958.6648 307.9476 -88106.9725 -52778.4898 308.9804 -12077.0166 203.0392 455095.5236 -22.0681 -21.8530 SMD 970700 -15.4935 -9.75574 -4.64186 0 -0 108.688 PRESSURE: 970700 -11909.1 220.461 -32.1244 220.461 -10903.6 284.866 -8.48404 266.133 -13401.7 GPRESSURE: 970700 617.24 254.547 103.414 156.288 1079.64 9.7432 177.933 175.831 -1343.6 PRESSAVG: 970700 538.965 22.8959 -3.73086 22.8959 859.765 -10.4047 19.2357 -31.5041 -1322.54 GPRESSAVG: 970700 544.192 28.5588 -4.97817 16.65 856.465 -12.1779 22.1356 -38.5024 -1325.17 ENERGY: 970700 6446.1105 12093.2371 5097.3864 235.5764 -113634.4875 1419.9494 3.3765 0.0000 35338.8712 -52999.9799 309.6172 -88338.8511 -52812.0707 309.0150 -12071.4608 117.7615 454522.8478 25.3954 25.1625 SMD 970800 -14.9808 -10.1058 -5.09178 0 -0 264.64 PRESSURE: 970800 -11588.3 -92.8736 276.296 -92.8736 -11246.9 237.66 296.011 222.016 -12797.7 GPRESSURE: 970800 559.834 -175.493 132.771 73.6956 864.522 117.695 242.944 47.5497 -1139.87 PRESSAVG: 970800 590.415 59.3425 128.397 59.3425 644.513 97.2157 150.61 77.5 -1234.12 GPRESSAVG: 970800 597.694 53.6921 132.318 54.0849 645.051 103.858 140.274 89.3768 -1231.59 ENERGY: 970800 6325.1791 12096.8010 5053.9285 251.8833 -113335.6057 1238.2039 3.0471 0.0000 35423.1348 -52943.4281 310.3555 -88366.5629 -52754.4975 309.7235 -11877.6383 94.8283 454546.0965 0.2686 3.7184 SMD 970900 -14.7438 -9.3912 -4.5445 0 -0 74.1698 PRESSURE: 970900 -11639.9 -158.065 217.941 -158.065 -11877.2 382.843 240.966 362.601 -13283.4 GPRESSURE: 970900 375.305 -29.5482 100.125 -99.7498 548.359 321.919 400.848 94.0274 -1537.24 PRESSAVG: 970900 644.018 9.10998 142.716 9.10998 572.912 109.202 165.373 92.138 -1207.96 GPRESSAVG: 970900 642.66 17.8492 149.288 15.2824 579.585 115.891 169.928 70.9241 -1208.54 ENERGY: 970900 6314.9289 12256.8977 5114.7398 234.9676 -113514.1780 1258.8855 3.2156 0.0000 35363.0066 -52967.5364 309.8287 -88330.5430 -52776.4911 309.7377 -12266.8348 -204.5253 455125.6966 2.9906 4.5683 SMD 971000 -14.7384 -9.01499 -3.88429 0 0 -155.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 971000 -12137.8 -70.6159 66.426 -70.6159 -12316.9 -77.0496 88.0134 -98.6455 -14083.3 GPRESSURE: 971000 3.51505 -48.8607 -48.5327 -375.798 194.57 -83.2334 -23.6292 -84.8993 -1985.23 PRESSAVG: 971000 772.138 -43.974 88.3133 -43.974 614.402 155.215 109.514 134.643 -1310.66 GPRESSAVG: 971000 771.695 -56.3372 79.5352 -37.688 604.026 142.342 119.072 143.632 -1302.93 TIMING: 971000 CPU: 22160.7, 0.0228581/step Wall: 22160.7, 0.0228581/step, 31.9315 hours remaining, 176.097656 MB of memory 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 6383.1773 12301.9251 5068.4366 233.4949 -113284.7080 1071.1947 2.8440 0.0000 35330.4483 -52893.1869 309.5434 -88223.6352 -52704.1756 309.6260 -12846.0105 -595.7151 454945.5098 25.2923 24.2644 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 -14.6434 -9.61199 -3.47921 0 0 -296.604 PRESSURE: 971100 -11864.3 27.2509 -162.82 27.2509 -11716.3 405.099 -142.229 388.895 -12676.7 GPRESSURE: 971100 554.653 -45.5845 -212.129 151.697 888.784 341.711 -128.532 275.844 -771.749 PRESSAVG: 971100 664.45 -30.4577 25.7265 -30.4577 550.985 30.9266 48.5565 12.4032 -1195.76 GPRESSAVG: 971100 670.317 -25.8221 35.9904 -46.1726 560.049 35.1625 32.9525 16.5414 -1210.75 ENERGY: 971100 6284.5477 12385.9919 5098.4894 229.4039 -113317.1400 1231.9813 2.1042 0.0000 35244.6978 -52839.9238 308.7921 -88084.6216 -52650.7854 309.8135 -12085.7595 223.8957 454815.3437 6.5582 6.5383 SMD 971200 -14.8408 -9.3814 -4.21388 0 0 -41.7295 PRESSURE: 971200 -11565.7 -99.8265 108.815 -99.8265 -11845.5 518.517 127.491 501.861 -13025.9 GPRESSURE: 971200 898.738 -21.4075 -183.917 12.1649 810.605 386.851 120.896 227.497 -762.926 PRESSAVG: 971200 592.293 -40.4488 -52.0893 -40.4488 630.416 25.5092 -33.0048 10.4056 -1322.67 GPRESSAVG: 971200 585.818 -41.0525 -52.1387 -41.429 628.886 22.5805 -18.3161 8.63271 -1311.32 ENERGY: 971200 6405.8155 12211.4594 5114.1486 248.9046 -113656.5823 1335.0805 2.7336 0.0000 35520.4386 -52818.0015 311.2080 -88338.4401 -52634.9333 309.9532 -12145.6838 315.4725 453394.9103 -33.3204 -32.2062 SMD 971300 -14.4272 -9.00198 -4.81083 0 -0 165.301 PRESSURE: 971300 -12092 72.367 -39.4981 72.367 -12304.8 4.15073 -21.6942 -4.41703 -14009.5 GPRESSURE: 971300 288.912 278.456 23.7056 87.5223 83.1618 -49.4267 207.161 -113.949 -1840.15 PRESSAVG: 971300 683.291 22.6553 -34.3707 22.6553 566.962 152.272 -17.0892 140.671 -1314.74 GPRESSAVG: 971300 681.317 25.2783 -40.7265 35.3196 566.666 156.721 -13.916 136.542 -1322.51 ENERGY: 971300 6545.9322 12215.5733 5062.1105 229.8044 -113405.8351 1278.1080 2.2233 0.0000 35214.6105 -52857.4729 308.5285 -88072.0834 -52678.8933 310.6774 -12802.0972 -489.3583 454963.1226 -21.4957 -24.8413 SMD 971400 -14.4385 -9.32303 -4.48774 0 -0 52.713 PRESSURE: 971400 -12042.4 -261.627 118.07 -261.627 -11737.7 492.73 141.092 488.353 -13982 GPRESSURE: 971400 203.177 -140.68 112.736 -182.494 276.685 163.783 140.961 211.907 -1831.38 PRESSAVG: 971400 622.231 -19.1041 70.0228 -19.1041 829.548 48.4261 91.5664 43.3363 -1295.76 GPRESSAVG: 971400 632.228 -14.2989 81.9901 -24.0938 824.554 41.5136 77.182 52.7606 -1294.65 ENERGY: 971400 6490.8654 12327.1763 5062.3733 249.7634 -113245.0709 1074.2432 2.8672 0.0000 35169.0790 -52868.7031 308.1296 -88037.7821 -52682.7187 309.9779 -12587.3900 -450.5073 455689.4525 52.0065 54.0430 SMD 971500 -14.5873 -9.51263 -4.0344 0 0 -105.123 PRESSURE: 971500 -11418.1 13.227 30.6426 13.227 -11450.3 -120.406 54.7933 -122.192 -12769.3 GPRESSURE: 971500 846.385 55.2887 30.8396 -49.4285 963.117 33.2613 183.24 -188.311 -661.284 PRESSAVG: 971500 606.569 -108.727 34.9997 -108.727 625.68 154.551 60.029 152.834 -1318.86 GPRESSAVG: 971500 602.098 -115.651 25.1957 -108.875 632.283 149.898 65.7626 155.815 -1318.33 ENERGY: 971500 6345.0279 12232.6663 5082.6560 252.0077 -113440.6661 1284.9565 2.8630 0.0000 35303.7089 -52936.7798 309.3091 -88240.4887 -52749.2498 309.3988 -11879.2474 382.7394 454455.3261 -28.8709 -27.9828 SMD 971600 -14.4588 -9.71012 -3.81593 0 0 -181.363 PRESSURE: 971600 -11953.8 -295.222 163.967 -295.222 -12489.8 182.899 189.471 177.88 -13790.9 GPRESSURE: 971600 205.744 -114.916 5.62264 -265.866 8.57629 250.685 218.425 81.5861 -1540.1 PRESSAVG: 971600 518.415 -28.9814 125.157 -28.9814 652.506 34.0193 148.325 29.1642 -1158.41 GPRESSAVG: 971600 516.385 -21.8704 131.642 -36.6183 645.992 48.2992 150.676 25.358 -1157.69 ENERGY: 971600 6430.5783 12246.0209 5039.6282 242.1924 -112751.3410 686.0713 2.7288 0.0000 35256.8438 -52847.2773 308.8985 -88104.1211 -52669.1044 309.2420 -12744.8644 -441.9262 455598.1197 4.1711 1.5629 SMD 971700 -14.7491 -9.41563 -4.13698 0 0 -70.1819 PRESSURE: 971700 -11604.9 -72.5678 48.7263 -72.5678 -11986.1 65.4611 68.3461 58.5221 -13387 GPRESSURE: 971700 596.379 164.182 -57.0187 39.9412 277.678 -106.274 46.8823 -60.0813 -1410.26 PRESSAVG: 971700 725.982 -100.421 153.375 -100.421 619.03 28.1189 175.358 22.8383 -1232.19 GPRESSAVG: 971700 727.496 -102.471 141.188 -93.0218 625.831 24.9289 177.719 10.339 -1233.19 ENERGY: 971700 6358.0713 12361.8725 5043.3694 242.3962 -113089.9494 879.6632 2.5175 0.0000 35264.9699 -52937.0893 308.9697 -88202.0592 -52744.6300 309.2996 -12326.0202 -178.7326 454714.5191 37.6084 40.0445 SMD 971800 -14.603 -8.7151 -4.53477 0 -0 67.6607 PRESSURE: 971800 -11745.8 -185.025 82.487 -185.025 -11427.7 250.103 105.358 239.89 -13429.2 GPRESSURE: 971800 603.295 189.98 47.2278 -52.4559 687.626 52.3566 54.4835 247.079 -1330.03 PRESSAVG: 971800 615.858 -15.4666 190.377 -15.4666 661.949 93.926 211.839 84.5113 -1308.99 GPRESSAVG: 971800 607.235 -26.9485 193.89 -13.998 657.248 83.6194 201.74 99.5785 -1304.22 ENERGY: 971800 6452.4219 12248.9181 5027.7578 252.4795 -113226.1516 1100.2078 2.9050 0.0000 35230.7845 -52910.6770 308.6702 -88141.4615 -52725.5063 308.9356 -12200.8898 -13.0366 454559.9418 -10.3948 -13.2456 SMD 971900 -14.4299 -9.14185 -4.53527 0 -0 67.4894 PRESSURE: 971900 -11398.2 -335.683 -86.2247 -335.683 -11655.9 138.139 -59.0596 123.405 -13101.2 GPRESSURE: 971900 890.851 52.3524 -34.1799 -192.745 629.892 18.3197 74.3551 172.559 -1098.52 PRESSAVG: 971900 733.287 -56.9049 168.963 -56.9049 621.714 -21.6713 193.604 -32.6521 -1363.59 GPRESSAVG: 971900 735.571 -49.882 188.627 -53.6214 620.469 -11.3968 198.476 -37.5916 -1367.15 ENERGY: 971900 6459.4726 12224.1778 5068.1653 268.2123 -113449.9337 1405.6931 4.2498 0.0000 35023.9852 -52995.9776 306.8584 -88019.9628 -52815.8825 309.1048 -12051.7472 140.7423 454803.6511 -2.8639 -3.7032 SMD 972000 -14.6153 -9.42823 -4.43346 0 -0 31.7741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 972000 -11200 -230.55 258.568 -230.55 -11503.2 45.8049 278.244 37.6365 -13363.1 GPRESSURE: 972000 723.136 97.3193 275.714 -229.967 654.366 -170.308 275.246 -31.3163 -1219.25 PRESSAVG: 972000 544.395 -181.029 232.244 -181.029 688.035 58.381 257.329 47.2077 -1311.45 GPRESSAVG: 972000 539.654 -185.413 214.352 -181.578 682.202 56.5575 260.28 45.6645 -1309.93 TIMING: 972000 CPU: 22183.5, 0.022803/step Wall: 22183.5, 0.022803/step, 31.8482 hours remaining, 176.097656 MB of memory 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 6400.0514 12278.6218 5017.3742 257.9190 -113112.4000 1012.7837 2.6774 0.0000 35222.6447 -52920.3278 308.5989 -88142.9725 -52735.6763 309.0413 -12022.0666 52.7513 455627.5069 -26.3406 -29.3590 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 -14.8127 -9.06002 -4.22078 0 0 -42.4593 PRESSURE: 972100 -11685.3 -155.187 378.59 -155.187 -11323.2 197.47 388.647 197.742 -13116.4 GPRESSURE: 972100 617.106 -248.632 389.232 -77.3614 513.808 94.6796 266.885 317.063 -937.208 PRESSAVG: 972100 663.59 -137.954 161.929 -137.954 748.03 139.827 176.673 136.998 -1403.4 GPRESSAVG: 972100 674.086 -142.62 149.936 -137.848 749.129 138.975 163.675 135.829 -1403.46 ENERGY: 972100 6437.2253 12127.3891 5124.8015 268.9908 -113278.0166 1230.3263 2.0267 0.0000 35236.4129 -52850.8441 308.7195 -88087.2570 -52668.0282 309.7674 -12041.6274 64.5684 454325.1505 2.7383 6.5851 SMD 972200 -15.3592 -9.08982 -3.88307 0 0 -160.126 PRESSURE: 972200 -12234.3 155.227 441.369 155.227 -11160.1 313.73 447.972 324.244 -14319.6 GPRESSURE: 972200 88.5089 9.72208 432.912 -158.395 568.831 274.571 365.694 284.485 -2026.09 PRESSAVG: 972200 508.827 -99.2003 143.773 -99.2003 923.682 156.609 151.508 161.414 -1412.62 GPRESSAVG: 972200 503.806 -92.4161 156.388 -101.991 922.663 142.307 159.702 172.679 -1408.87 ENERGY: 972200 6442.7028 12251.1712 5071.4292 247.6308 -112895.1686 760.4904 1.2877 0.0000 35293.8394 -52826.6171 309.2227 -88120.4565 -52639.2787 309.7862 -12571.3136 -456.2486 456284.5103 6.6286 5.8674 LDB: ============= START OF LOAD BALANCING ============== 22196.8 LDB: ============== END OF LOAD BALANCING =============== 22196.8 SMD 972300 -15.3235 -9.42097 -3.65796 0 0 -238.673 PRESSURE: 972300 -11465.9 -97.0223 450.907 -97.0223 -11262.4 256.347 466.813 273.394 -12986.3 GPRESSURE: 972300 630.284 -69.5855 355.636 -3.75415 819.844 269.526 311.83 334.099 -896.291 PRESSAVG: 972300 537.382 -147.112 317.157 -147.112 755.385 173.829 329.037 190.062 -1295.41 GPRESSAVG: 972300 537.703 -144.191 319.567 -137.896 756.118 186.219 325.328 181.522 -1289.15 ENERGY: 972300 6428.0076 12211.3317 5047.1531 256.2482 -113260.2938 1126.7725 2.8863 0.0000 35453.9629 -52733.9315 310.6256 -88187.8944 -52549.5050 310.3605 -11904.8695 184.6122 454565.5409 -0.8814 1.5569 LDB: ============= START OF LOAD BALANCING ============== 22199 LDB: TIME 22199 LOAD: AVG 1.56792 MAX 1.61753 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28785 LDB: TIME 22199 LOAD: AVG 1.56792 MAX 1.61753 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28785 LDB: ============== END OF LOAD BALANCING =============== 22199 SMD 972400 -14.8698 -9.16444 -3.90024 0 0 -154.854 PRESSURE: 972400 -11376.9 23.6312 140.597 23.6312 -11282.1 115.959 149.13 122.205 -12977 GPRESSURE: 972400 767.899 92.1928 45.1513 83.5431 881.627 232.771 60.8357 213.113 -909.65 PRESSAVG: 972400 585.184 -76.6769 188.14 -76.6769 657.936 147.69 199.043 157.77 -1203.03 GPRESSAVG: 972400 582.623 -73.4878 176.62 -67.5601 659.08 148.472 198.542 155.633 -1211.55 ENERGY: 972400 6405.2773 12259.0049 5078.8896 261.9472 -113129.3226 1085.5594 1.7218 0.0000 35313.9194 -52723.0030 309.3986 -88036.9224 -52530.1280 310.5271 -11878.6584 246.6255 454547.5732 13.3644 10.0518 SMD 972500 -14.5503 -9.11967 -4.48713 0 -0 48.6818 PRESSURE: 972500 -11623.6 -382.844 214.671 -382.844 -11696.4 -127.41 222.516 -130.915 -13770.7 GPRESSURE: 972500 420.935 -199.787 -16.0082 -410.946 306.784 163.816 96.7499 67.2346 -1752.06 PRESSAVG: 972500 605.473 -85.5441 213.586 -85.5441 661.943 85.662 221.85 86.8529 -1293.4 GPRESSAVG: 972500 607.76 -87.969 206.653 -95.0184 664.821 79.5785 227.504 94.2563 -1295.13 ENERGY: 972500 6356.3323 12189.9201 5114.0299 254.7380 -112990.8437 930.3850 0.6462 0.0000 35497.2609 -52647.5313 311.0049 -88144.7922 -52453.4428 310.4123 -12363.5660 -341.4460 455947.5606 -8.6626 -7.5157 SMD 972600 -14.2127 -9.3573 -4.72617 0 -0 131.374 PRESSURE: 972600 -11608.3 -268.985 433.403 -268.985 -11483.8 10.1215 441.641 6.95484 -12734.5 GPRESSURE: 972600 804.326 -244.749 331.084 -166.24 651.086 126.601 387.806 56.5867 -776.192 PRESSAVG: 972600 643.896 -176.712 195.099 -176.712 690.27 9.76725 202.698 5.21926 -1322.75 GPRESSAVG: 972600 647.329 -163.745 203.238 -194.689 694.717 24.502 204.23 -1.43059 -1324.65 ENERGY: 972600 6378.9077 12266.3733 5091.3990 229.3899 -113495.2499 1341.0608 0.5209 0.0000 35469.6237 -52717.9747 310.7628 -88187.5984 -52532.6168 311.4045 -11942.2133 226.4067 454444.1802 3.8046 5.8001 SMD 972700 -14.3672 -9.17942 -4.51483 0 -0 57.6099 PRESSURE: 972700 -11552.3 52.7222 397.49 52.7222 -11541.1 278.3 410.148 274.093 -13789.5 GPRESSURE: 972700 730.687 109.204 371.713 340.506 647.822 146.062 199.816 333.247 -1558.77 PRESSAVG: 972700 632.024 -237.765 277.96 -237.765 764.774 122.332 286.383 120.918 -1288.91 GPRESSAVG: 972700 632.088 -257.436 282.656 -225.09 755.336 119.523 280.021 126.398 -1283.03 ENERGY: 972700 6385.5943 12198.4014 5138.1087 241.7030 -113222.1224 1179.8203 0.8903 0.0000 35389.4185 -52688.1859 310.0601 -88077.6044 -52497.6484 311.0032 -12294.2745 -60.0881 454726.4814 35.9635 34.7993 SMD 972800 -14.5554 -8.97944 -4.05949 0 0 -100.921 PRESSURE: 972800 -11293.4 -17.3184 324.768 -17.3184 -11538.4 -35.2124 338.212 -34.8795 -12842.9 GPRESSURE: 972800 958.78 -159.936 112.128 -102.968 996.464 -80.8004 425.581 -247.387 -712.077 PRESSAVG: 972800 578.452 -58.0736 184.715 -58.0736 658.97 80.637 198.098 77.4187 -1283.81 GPRESSAVG: 972800 579.172 -61.0387 191.579 -66.5047 660.004 71.7185 205.947 71.407 -1279.23 ENERGY: 972800 6351.6814 12296.1843 5116.0314 230.3253 -113440.7453 1324.4101 0.6427 0.0000 35301.2291 -52820.2411 309.2874 -88121.4701 -52634.6281 310.4644 -11891.5868 414.3894 453437.5201 -15.4634 -13.3520 SMD 972900 -15.1292 -9.13714 -3.76272 0 0 -204.366 PRESSURE: 972900 -11048.4 -146.307 419.043 -146.307 -11536.7 -113.063 433.461 -105.869 -13159.7 GPRESSURE: 972900 1094.23 -39.0665 189.781 -74.7754 502.769 -188.113 264.188 14.2346 -1189.14 PRESSAVG: 972900 674.663 -141.397 129.644 -141.397 685.541 -67.6233 143.482 -66.8907 -1348.1 GPRESSAVG: 972900 666.662 -141.85 114.443 -130.496 687.117 -59.0125 147.536 -59.7564 -1357.96 ENERGY: 972900 6476.7183 12227.1905 5102.2168 253.1976 -113073.4698 1075.7392 2.0533 0.0000 35121.3407 -52815.0134 307.7113 -87936.3541 -52634.8713 309.9810 -11914.9343 135.9503 454297.3972 4.0354 -1.3952 SMD 973000 -15.2222 -9.27652 -3.98578 0 0 -127.225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 973000 -11763.3 -146.895 196.204 -146.895 -11115.7 -107.646 206.547 -98.5583 -13681.6 GPRESSURE: 973000 741.397 -13.004 222.286 55.09 746.837 -175.843 211.237 61.3441 -1292.94 PRESSAVG: 973000 674.385 -92.1169 89.8524 -92.1169 678.354 -94.4065 99.0129 -87.086 -1289.22 GPRESSAVG: 973000 683.588 -88.8141 105.552 -98.0869 684.484 -91.4247 98.5909 -89.8968 -1287.24 TIMING: 973000 CPU: 22206.4, 0.0228343/step Wall: 22206.4, 0.0228343/step, 31.8855 hours remaining, 176.097656 MB of memory 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 6449.3304 12214.7786 5079.5567 264.8503 -113626.0760 1391.7069 1.5921 0.0000 35318.6236 -52905.6374 309.4398 -88224.2609 -52723.0709 310.1232 -12186.8913 65.0970 454304.8269 21.1732 26.9441 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 -14.2107 -8.79325 -4.361 0 -0 2.77952 PRESSURE: 973100 -11609.2 -167.229 99.8152 -167.229 -11653.6 -54.3115 109.264 -51.3622 -13842.4 GPRESSURE: 973100 451.474 -130.885 67.8081 -173.196 612.627 -33.5752 196.244 -79.7095 -1560.11 PRESSAVG: 973100 597.332 -40.8002 199.134 -40.8002 673.973 -100.167 208.725 -93.514 -1164.9 GPRESSAVG: 973100 589.239 -37.4122 193.476 -33.8383 671.068 -100.535 211.536 -93.2669 -1158.97 ENERGY: 973100 6511.7555 12223.5378 5077.3855 248.6834 -113298.2131 1078.9008 1.3882 0.0000 35197.8052 -52958.7568 308.3813 -88156.5619 -52775.6042 310.9324 -12368.3890 -165.3348 454643.2398 35.4673 33.7785 SMD 973200 -13.3231 -8.88182 -4.79822 0 -0 154.321 PRESSURE: 973200 -11718.5 62.0939 -123.64 62.0939 -10918.4 -448.805 -110.216 -450.537 -13318.1 GPRESSURE: 973200 721.198 -28.001 -3.05106 -101.02 1218.9 -238.808 45.0609 -87.9496 -973.115 PRESSAVG: 973200 639.719 -21.1173 73.2983 -21.1173 684.553 -92.8855 87.3177 -92.3838 -1210.06 GPRESSAVG: 973200 633.89 -21.6707 67.4965 -35.8108 675.871 -96.9385 82.7473 -83.1078 -1212.35 ENERGY: 973200 6433.1935 12215.7136 5116.3301 270.8172 -113131.9602 962.9077 1.2694 0.0000 35088.4656 -53043.2632 307.4233 -88131.7288 -52854.3218 309.0624 -11984.9953 322.3265 454452.1814 38.0706 32.4715 SMD 973300 -13.383 -8.65413 -4.60315 0 -0 86.206 PRESSURE: 973300 -11646.6 244.638 -64.2766 244.638 -11023.1 178.081 -47.3549 176.773 -13794.7 GPRESSURE: 973300 788.581 120.39 32.5511 35.163 1008.25 129.834 88.0863 125.049 -1547.22 PRESSAVG: 973300 549.695 -81.584 79.3 -81.584 760.463 -55.4263 93.6376 -59.2621 -1372 GPRESSAVG: 973300 563.602 -73.5112 79.6612 -75.1604 762.473 -54.1111 88.5131 -66.3787 -1378.08 ENERGY: 973300 6389.2784 12261.6647 5089.8962 253.0036 -113751.1070 1452.9223 1.6738 0.0000 35252.9886 -53049.6794 308.8648 -88302.6680 -52868.6295 308.7616 -12154.8043 83.2033 454416.4741 -20.6148 -17.3356 SMD 973400 -13.4814 -8.86383 -4.22137 0 0 -46.7683 PRESSURE: 973400 -11829.2 250.091 -164.212 250.091 -11221.4 -117.638 -150.555 -112.19 -13029.8 GPRESSURE: 973400 440.056 22.4426 -67.6607 177.797 709.867 -0.350288 49.2025 -144.372 -1134.37 PRESSAVG: 973400 495.908 13.9764 28.0448 13.9764 829.515 -53.3509 43.0554 -52.6343 -1293.55 GPRESSAVG: 973400 495.774 -0.719862 37.8983 13.0985 830.778 -59.1934 45.5441 -53.69 -1288.85 ENERGY: 973400 6438.9003 12338.9438 5105.2217 236.8008 -113444.5105 1138.2466 1.2838 0.0000 35202.1714 -52982.9421 308.4195 -88185.1136 -52795.7415 309.7469 -12026.8032 5.1836 455097.2136 10.6238 12.5676 SMD 973500 -13.53 -9.43096 -3.99624 0 0 -125.325 PRESSURE: 973500 -11092 -93.4344 86.8865 -93.4344 -11232.5 104.737 101.711 112.12 -13557.9 GPRESSURE: 973500 921.863 -109.485 165.806 25.1067 1053.56 13.2958 172.018 29.6102 -1616.58 PRESSAVG: 973500 606.585 -94.592 102.443 -94.592 823.223 -62.0686 117.821 -54.0897 -1407.06 GPRESSAVG: 973500 601.356 -90.6809 95.4739 -102.316 823.76 -57.9464 120.861 -43.4369 -1405.83 ENERGY: 973500 6484.0879 12301.3763 5054.3465 266.9922 -113722.9984 1354.7596 1.5708 0.0000 35276.9654 -52982.8996 309.0748 -88259.8650 -52791.5377 309.3526 -11960.7751 119.6125 454211.6255 7.5835 6.4273 SMD 973600 -13.7718 -10.0785 -3.97391 0 0 -133.43 PRESSURE: 973600 -11513.9 270.034 70.605 270.034 -11450 -132.102 79.6707 -124.366 -12805.5 GPRESSURE: 973600 683.905 87.453 -70.7562 21.1178 914.055 -114.461 200.623 -165.192 -842.85 PRESSAVG: 973600 507.676 -84.0356 85.5979 -84.0356 814.589 -17.9167 95.9462 -11.9114 -1370.34 GPRESSAVG: 973600 506.713 -83.9738 88.3452 -74.3386 820.607 -19.2678 97.1818 -21.2226 -1370.99 ENERGY: 973600 6317.9289 12383.9677 5132.3496 255.6506 -113670.2783 1259.8389 2.4610 0.0000 35205.9342 -53112.1474 308.4525 -88318.0816 -52925.9750 309.8018 -11923.1637 251.7032 454857.9497 -16.0262 -14.5557 SMD 973700 -14.2411 -9.59519 -4.6647 0 -0 106.199 PRESSURE: 973700 -11634.5 -200.176 62.1423 -200.176 -11383.9 173.361 70.8613 182.36 -13283.1 GPRESSURE: 973700 819.253 -280.978 -15.0713 -216.092 1025.85 -83.6966 -110.905 238.642 -1200.28 PRESSAVG: 973700 502.201 -136.274 17.3662 -136.274 783.826 -39.9274 28.9841 -29.7318 -1242.58 GPRESSAVG: 973700 509.283 -138.357 8.51707 -127.549 785.981 -44.827 30.3937 -23.5235 -1240.74 ENERGY: 973700 6424.5108 12381.9971 5095.6557 238.6608 -113688.1798 1267.6983 2.4305 0.0000 35240.6345 -53036.5921 308.7565 -88277.2266 -52854.2474 309.2087 -12100.4980 214.9404 454171.9504 14.4837 18.1760 SMD 973800 -14.7563 -8.76015 -4.63552 0 -0 95.7132 PRESSURE: 973800 -12236.8 -33.469 -245.55 -33.469 -11427.1 63.8219 -234.602 59.81 -13646.8 GPRESSURE: 973800 84.0437 -81.1094 -133.984 -237.042 665.861 84.9155 -191.891 73.38 -1422.85 PRESSAVG: 973800 540.971 -111.354 60.8359 -111.354 769.011 10.0931 68.3367 14.3452 -1363.3 GPRESSAVG: 973800 539.635 -107.849 70.1776 -122.422 762.841 11.7919 68.4226 9.55906 -1358.55 ENERGY: 973800 6435.1449 12237.0700 5121.5025 252.7478 -113407.4379 975.0781 2.7786 0.0000 35274.0328 -53109.0831 309.0491 -88383.1159 -52931.4050 309.3453 -12436.9111 -224.3136 455811.6181 -17.7742 -18.6898 SMD 973900 -14.4814 -8.96442 -4.14652 0 0 -74.5092 PRESSURE: 973900 -11507 -578.628 71.4994 -578.628 -11290.6 -286.049 84.3177 -298.775 -13830.1 GPRESSURE: 973900 692.954 -329.654 77.9801 -510.175 913.398 -98.6228 115.607 -252.633 -1429.33 PRESSAVG: 973900 530.503 -129.351 6.52125 -129.351 785.082 -76.0312 20.1845 -82.9355 -1317.88 GPRESSAVG: 973900 526.266 -131.208 -3.59601 -122.925 786.473 -73.3235 21.0427 -84.5742 -1327.65 ENERGY: 973900 6397.0180 12320.4201 5061.8515 257.7959 -113879.5547 1383.6379 1.8598 0.0000 35429.6717 -53027.2998 310.4127 -88456.9715 -52838.1965 310.4208 -12209.2323 59.0060 454944.9208 -0.7663 -4.9703 SMD 974000 -14.5763 -8.73223 -4.04485 0 0 -110.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 974000 -12216.7 -294.967 -182.519 -294.967 -11678.2 -362.396 -167.178 -365.775 -14472.3 GPRESSURE: 974000 208.634 188.143 -0.268201 92.5937 465.472 51.1702 -82.1713 -110.013 -1879.79 PRESSAVG: 974000 633.676 -131.494 -17.6485 -131.494 793.921 -24.791 -3.97096 -32.8844 -1426.07 GPRESSAVG: 974000 641.24 -132.288 -12.5417 -125.853 790.008 -33.4763 -7.40726 -35.8247 -1419.77 TIMING: 974000 CPU: 22229.2, 0.0228688/step Wall: 22229.2, 0.0228688/step, 31.9273 hours remaining, 176.097656 MB of memory 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 6473.6581 12331.6041 5121.0171 258.8159 -113656.7121 1065.7967 1.5255 0.0000 35392.3160 -53011.9787 310.0855 -88404.2947 -52826.3315 310.8445 -12789.0572 -401.8952 455648.9282 0.5079 3.8265 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 -14.9088 -9.24403 -4.07519 0 0 -99.9824 PRESSURE: 974100 -11457.8 -288.92 -154.702 -288.92 -11450.4 -379.631 -134.391 -381.82 -13375.8 GPRESSURE: 974100 722.386 -162.286 -241.61 -242.764 771.898 -224.843 -166.813 -275.213 -1227.19 PRESSAVG: 974100 706.487 -122.938 -1.64148 -122.938 698.484 -35.1826 19.3647 -36.9466 -1369.9 GPRESSAVG: 974100 696.086 -133.361 -1.52452 -123.514 702.858 -25.9464 8.92669 -42.809 -1374.44 ENERGY: 974100 6321.7722 12338.2246 5139.3634 276.1436 -113334.3020 1021.9732 2.1390 0.0000 35175.2994 -53059.3866 308.1841 -88234.6860 -52869.9730 309.8043 -12094.6536 89.0296 455854.1691 11.6909 8.1687 SMD 974200 -14.6117 -9.13181 -4.06811 0 0 -102.79 PRESSURE: 974200 -11544.2 -320.546 197.556 -320.546 -11579.5 -14.3005 215.068 -29.7392 -13920.4 GPRESSURE: 974200 794.333 -175.157 254.239 -280.131 350.136 69.1033 210.681 -25.362 -1539.54 PRESSAVG: 974200 665.627 -154.124 73.572 -154.124 705.646 -4.59507 93.1096 -13.9641 -1263.02 GPRESSAVG: 974200 667.706 -131.996 79.1396 -162.649 701.5 5.08792 111.49 -5.76771 -1263.99 ENERGY: 974200 6456.2866 12299.2214 5060.7747 254.4204 -113406.2720 1123.2371 2.3162 0.0000 35187.7408 -53022.2747 308.2931 -88210.0156 -52848.2402 309.1943 -12348.0699 -131.6908 455437.5778 36.0848 35.0720 SMD 974300 -14.7138 -9.13517 -4.6664 0 -0 104.704 PRESSURE: 974300 -11633 -277.573 43.6252 -277.573 -11198.6 -67.8573 57.1833 -90.161 -13357.6 GPRESSURE: 974300 604.46 -126.054 199.271 -153.599 980.776 209.141 35.9602 -31.2138 -1186.87 PRESSAVG: 974300 647.063 -86.4586 39.3302 -86.4586 682.799 -15.976 55.6391 -37.7306 -1268.35 GPRESSAVG: 974300 648.36 -96.3831 34.6032 -81.8897 675.554 -29.664 52.2026 -35.389 -1259.15 ENERGY: 974300 6413.8557 12434.4032 5063.2537 255.7312 -113470.0277 1180.3290 2.4562 0.0000 35114.3698 -53005.6289 307.6503 -88119.9988 -52819.1588 309.3935 -12063.0269 132.7897 454845.5859 20.5028 21.5879 SMD 974400 -14.9581 -9.48856 -5.00551 0 -0 222.162 PRESSURE: 974400 -11283.8 -501.687 -21.3489 -501.687 -11053.2 -34.467 -11.6185 -45.1753 -13349.9 GPRESSURE: 974400 660.676 -361.337 -103.038 -294.995 939.021 32.3629 60.9283 -117.615 -1071.52 PRESSAVG: 974400 720.658 -131.37 65.0003 -131.37 679.856 -24.2416 76.0297 -40.8836 -1387.27 GPRESSAVG: 974400 702.724 -123.642 59.6328 -131.271 690.989 -15.3677 67.1888 -47.6255 -1392.77 ENERGY: 974400 6469.6461 12363.8377 5072.2351 256.3087 -113526.8584 1266.5099 2.2350 0.0000 35089.8036 -53006.2822 307.4350 -88096.0858 -52828.7621 308.8513 -11895.6249 176.0602 454815.7720 4.4164 0.3152 SMD 974500 -14.8505 -9.05663 -4.95833 0 -0 205.427 PRESSURE: 974500 -11551.8 127.47 109.619 127.47 -10684.9 30.7452 123.576 34.7048 -13301.9 GPRESSURE: 974500 729.667 69.8563 194.367 66.5058 1356.21 106.206 196.953 -57.931 -963.259 PRESSAVG: 974500 583.342 -154.268 43.8252 -154.268 783.934 -30.0246 54.3266 -34.5625 -1437.89 GPRESSAVG: 974500 593.58 -164.871 52.6787 -150.464 788.335 -31.5633 54.7978 -21.3534 -1437.95 ENERGY: 974500 6415.7898 12348.0485 5053.8243 250.0521 -113458.5205 1224.8408 2.2298 0.0000 35239.3177 -52924.4175 308.7450 -88163.7352 -52744.7762 309.8544 -11846.1959 374.2060 454572.0223 -23.5377 -18.6789 SMD 974600 -14.8901 -9.26677 -4.24952 0 0 -41.1611 PRESSURE: 974600 -12464 -407.558 -21.5472 -407.558 -11361.3 -315.6 -4.15471 -304.659 -13901.5 GPRESSURE: 974600 55.3609 -163.973 -152.947 -200.249 731.381 -182.185 65.1558 -39.5205 -1757.71 PRESSAVG: 974600 584.56 -91.6073 20.4826 -91.6073 855.886 2.04821 36.094 13.44 -1377.46 GPRESSAVG: 974600 594.942 -87.1171 11.5594 -96.11 856.214 7.66329 34.3542 0.801453 -1381.22 ENERGY: 974600 6407.4232 12389.9839 5063.6337 226.7736 -113117.4376 832.0180 1.6369 0.0000 35208.4876 -52987.4807 308.4749 -88195.9683 -52807.2952 309.9894 -12575.6139 -323.6548 455139.5810 20.9954 23.3110 SMD 974700 -14.7273 -9.13741 -3.74348 0 0 -217.302 PRESSURE: 974700 -11781.9 -178.176 57.5213 -178.176 -11960.9 -21.9667 67.6007 -12.6856 -13911.6 GPRESSURE: 974700 627.77 16.0016 32.3799 -119.262 512.708 19.0848 34.681 174.95 -1975.2 PRESSAVG: 974700 677.002 -100.915 -19.5078 -100.915 745.799 52.2236 -7.27313 59.2723 -1453.76 GPRESSAVG: 974700 674.427 -105.147 -5.81019 -104.534 739.582 49.983 -9.41777 70.5073 -1450.77 ENERGY: 974700 6416.5456 12384.1966 5033.8316 234.5063 -113434.1603 959.9312 0.4081 0.0000 35338.5070 -53066.2340 309.6140 -88404.7410 -52883.5629 309.9376 -12551.4824 -278.2419 454645.9257 -10.3204 -12.2533 SMD 974800 -14.6304 -9.2592 -3.49576 0 0 -303.708 PRESSURE: 974800 -11569.7 213.026 54.0089 213.026 -11823.9 -69.7428 69.354 -58.0305 -13632.5 GPRESSURE: 974800 473.564 -4.16725 -76.1744 -6.5696 510.442 -82.4569 87.1548 -61.936 -1457.1 PRESSAVG: 974800 702.484 -77.084 123.469 -77.084 655.521 56.7627 135.598 69.0177 -1292.4 GPRESSAVG: 974800 699.739 -67.0726 105.186 -76.2947 656.936 48.4664 139.036 62.1594 -1288.34 ENERGY: 974800 6279.9656 12163.8166 5106.3164 283.6961 -113573.7211 1245.6407 1.9602 0.0000 35429.2699 -53063.0555 310.4092 -88492.3254 -52869.5328 309.6496 -12342.0384 -157.6972 454284.1912 21.8669 22.7773 SMD 974900 -14.8855 -8.98551 -4.02648 0 0 -119.683 PRESSURE: 974900 -11459.1 67.6597 118.943 67.6597 -12020 169.191 136.869 175.977 -13156 GPRESSURE: 974900 795.002 -78.7557 -59.7138 -129.966 501.357 190.306 89.792 129.853 -1139.96 PRESSAVG: 974900 641.614 -128.871 97.7458 -128.871 627.715 22.4779 115.828 30.7801 -1287.53 GPRESSAVG: 974900 643.815 -148.314 94.1833 -127.435 629.053 33.0131 115.985 30.8389 -1289.01 ENERGY: 974900 6418.5260 12131.0485 5083.5825 249.5547 -113806.4393 1357.1310 2.1461 0.0000 35485.1342 -53079.3163 310.8987 -88564.4506 -52890.0397 308.9225 -12211.6935 52.1337 454350.6235 -6.0658 -5.3795 SMD 975000 -15.1668 -9.38399 -4.55571 0 -0 63.8211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 975000 -11125.8 -218.056 108.15 -218.056 -11509.4 227.605 124.817 235.727 -13732.9 GPRESSURE: 975000 1018.83 -25.4404 2.80219 2.86741 841.429 62.2143 1.7608 248.028 -1518.8 PRESSAVG: 975000 667.884 -160.394 56.8282 -160.394 721.74 43.4299 76.4355 52.067 -1296.81 GPRESSAVG: 975000 672.345 -142.193 66.5069 -160.362 715.099 38.2513 79.7579 48.1893 -1300.38 TIMING: 975000 CPU: 22252.1, 0.0228405/step Wall: 22252.1, 0.0228405/step, 31.8816 hours remaining, 176.097656 MB of memory 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 6358.7034 12294.8767 5064.3984 251.9593 -113661.3709 1278.1668 2.9360 0.0000 35396.5291 -53013.8012 310.1224 -88410.3303 -52830.1946 309.7142 -12122.6832 113.8194 455682.4089 30.9396 29.0220 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 -15.0735 -9.41912 -4.62238 0 -0 86.6317 PRESSURE: 975100 -11056.9 -324.216 22.4335 -324.216 -11795.6 696.395 40.1829 696.338 -12697 GPRESSURE: 975100 1184.79 -97.6239 80.9312 -163.626 617.844 426.487 -7.45735 427.12 -687.689 PRESSAVG: 975100 577.416 -128.667 128.758 -128.667 646.57 -0.521468 145.458 5.4035 -1308.95 GPRESSAVG: 975100 575.067 -132.569 130.786 -125.395 645.464 1.83429 135.644 10.4991 -1302.21 ENERGY: 975100 6353.1340 12225.1467 5066.5479 259.1329 -113715.1964 1406.7911 3.8582 0.0000 35313.2246 -53087.3611 309.3925 -88400.5857 -52900.3438 309.2122 -11849.8548 371.6488 454884.8358 -28.3214 -27.2277 SMD 975200 -15.0803 -9.31435 -4.26897 0 0 -36.4866 PRESSURE: 975200 -12029.1 -363.606 262.343 -363.606 -11637.3 39.3482 267.98 49.0349 -13914.3 GPRESSURE: 975200 405.935 -150.925 7.04165 -83.9485 355.481 23.348 69.2779 235.469 -1709.62 PRESSAVG: 975200 635.377 -65.2807 111.075 -65.2807 773.418 23.8249 124.086 29.3037 -1327.79 GPRESSAVG: 975200 634.278 -58.0641 105.134 -76.4265 776.886 12.6134 134.259 31.2787 -1339.81 ENERGY: 975200 6383.9200 12234.8353 5074.3673 251.2717 -113544.7845 1152.7975 2.2574 0.0000 35425.2576 -53020.0779 310.3741 -88445.3354 -52837.4927 309.4530 -12526.9310 -316.0663 455026.8775 27.0005 23.7828 SMD 975300 -15.1707 -9.36869 -4.02388 0 0 -121.976 PRESSURE: 975300 -11987.1 -299.319 255.991 -299.319 -11867.6 193.171 253.559 197.367 -13843.6 GPRESSURE: 975300 663.652 -209.383 303.733 -81.3361 595.859 -53.0531 178.324 -53.5449 -1613 PRESSAVG: 975300 656.089 -83.3128 5.74974 -83.3128 746.57 5.57268 7.1827 13.5378 -1397.09 GPRESSAVG: 975300 652.727 -100.185 8.53035 -77.278 748.681 17.3546 19.2792 13.8767 -1387.23 ENERGY: 975300 6378.1564 12336.0853 5144.0970 254.1948 -113471.1375 1085.1560 1.4472 0.0000 35252.0548 -53019.9459 308.8566 -88272.0008 -52835.0117 309.8932 -12566.1202 -117.8288 455075.3029 1.8560 4.7258 SMD 975400 -15.0058 -9.64744 -4.43228 0 -0 19.5511 PRESSURE: 975400 -12195.7 183.215 -53.5636 183.215 -11680.2 239.701 -43.7115 248.462 -13375.3 GPRESSURE: 975400 643.107 87.519 -12.8391 144.386 816.414 -33.0154 34.0089 -32.8555 -1325.82 PRESSAVG: 975400 543.966 -33.6794 83.2921 -33.6794 743.131 -10.9427 87.348 -4.05548 -1368.75 GPRESSAVG: 975400 554.479 -33.115 86.8238 -29.5013 739.937 -20.2132 77.9844 -5.60961 -1375.7 ENERGY: 975400 6354.1519 12205.1295 5055.9698 273.6684 -113595.9128 1280.0369 2.2479 0.0000 35374.4093 -53050.2992 309.9286 -88424.7085 -52867.0482 309.1641 -12417.0814 44.5652 455227.8302 -27.2166 -27.0935 SMD 975500 -14.9335 -9.26448 -4.61324 0 -0 82.0699 PRESSURE: 975500 -11685.7 -266.034 2.83487 -266.034 -11061.6 -206.742 16.8135 -205.938 -13405.3 GPRESSURE: 975500 739.357 -148.992 -173.975 -225.391 1156.58 -186.404 160.309 -169.411 -1227.68 PRESSAVG: 975500 562.703 -89.9271 90.2894 -89.9271 737.118 -105.388 104.317 -101.609 -1337.58 GPRESSAVG: 975500 549.801 -94.8964 96.9952 -87.966 735.154 -98.72 88.9585 -113.269 -1340.88 ENERGY: 975500 6320.0687 12322.1886 5060.2973 252.2502 -113421.5613 1177.2803 3.3348 0.0000 35380.8518 -52905.2895 309.9850 -88286.1414 -52717.6846 309.7638 -12050.8469 222.7518 456183.7775 -12.5879 -18.6407 SMD 975600 -14.6749 -9.13336 -4.41342 0 -0 12.3041 PRESSURE: 975600 -11588.3 210.045 212.391 210.045 -11664.6 -64.3053 224.539 -63.5683 -13193.9 GPRESSURE: 975600 829.423 -24.9123 -37.5178 -16.3031 536.526 -120.865 103.691 -96.352 -1258.17 PRESSAVG: 975600 503.354 -64.1436 31.2149 -64.1436 738.957 -127.373 43.3255 -125.281 -1125.38 GPRESSAVG: 975600 503.398 -53.8553 26.6739 -72.8182 743.029 -122.056 52.6893 -114.566 -1118.36 ENERGY: 975600 6454.0578 12288.3519 5072.2938 232.8950 -113473.1944 1239.2795 2.9177 0.0000 35367.8468 -52815.5520 309.8711 -88183.3988 -52636.5988 310.2279 -12148.9224 35.9280 455959.4716 38.9765 42.6876 SMD 975700 -14.8896 -9.71584 -4.05747 0 0 -111.699 PRESSURE: 975700 -11867 244.254 -10.9249 244.254 -11660 -214.301 1.21961 -212.637 -13333.1 GPRESSURE: 975700 353.32 65.2402 83.5993 209.347 450.721 -137.325 13.9254 -70.3483 -1465.26 PRESSAVG: 975700 591.806 -98.9812 30.3818 -98.9812 631.645 -25.0331 41.778 -25.4983 -1205.92 GPRESSAVG: 975700 592.899 -97.2487 28.9165 -96.4389 640.007 -28.1411 38.5539 -19.2891 -1215.31 ENERGY: 975700 6368.2485 12422.6762 5053.1289 244.6668 -113183.0467 955.3645 1.3798 0.0000 35319.5111 -52818.0710 309.4476 -88137.5821 -52635.3890 310.7943 -12286.6893 -220.4078 456404.9713 5.8427 5.8646 SMD 975800 -14.7356 -9.99481 -4.26785 0 0 -38.9601 PRESSURE: 975800 -10957.1 -628.439 -26.0698 -628.439 -11232.9 -35.0751 -13.1327 -40.5034 -13029.2 GPRESSURE: 975800 881.753 -295.43 7.7286 -498.116 902.239 -16.9984 -49.5292 -147.676 -1131.92 PRESSAVG: 975800 549.609 -172.138 -47.6516 -172.138 629.968 -65.4151 -33.3707 -70.5851 -1154.02 GPRESSAVG: 975800 553.069 -175.008 -41.4833 -176.135 622.54 -64.12 -35.37 -80.5984 -1151.73 ENERGY: 975800 6304.3345 12482.4416 5080.0593 247.1593 -113565.5869 1384.7784 2.0598 0.0000 35270.2076 -52794.5463 309.0156 -88064.7540 -52605.9446 310.1084 -11739.7034 217.3571 456383.6893 8.5181 7.9602 SMD 975900 -14.6646 -9.47451 -4.41198 0 -0 10.7639 PRESSURE: 975900 -11349.4 -492.008 -316.739 -492.008 -12062.3 -82.8427 -314.286 -72.8717 -13589.3 GPRESSURE: 975900 576.763 -450.034 -183.056 -212.625 335.395 -52.7594 -209.363 58.6984 -1492.99 PRESSAVG: 975900 633.579 -272.948 14.8078 -272.948 716.096 -47.1732 21.9348 -41.7783 -1289.02 GPRESSAVG: 975900 626.84 -269.078 17.4172 -260.034 714.894 -56.3254 36.5992 -41.268 -1282.6 ENERGY: 975900 6324.3851 12170.2617 5132.9970 252.1620 -113401.7104 1107.4360 1.7492 0.0000 35480.4400 -52932.2792 310.8575 -88412.7193 -52745.2288 310.1850 -12333.6607 -193.6112 456260.3766 20.2188 19.7114 SMD 976000 -14.4668 -9.31668 -4.6262 0 -0 84.8323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 976000 -11675.7 -238.853 159.049 -238.853 -12066.9 -437.945 165.751 -422.737 -13780 GPRESSURE: 976000 580.307 4.82178 225.294 -134.368 475.361 -316.984 395.627 -251.351 -1424.09 PRESSAVG: 976000 530.604 -170.088 30.8812 -170.088 649.296 -153.001 35.9535 -138.786 -1154.3 GPRESSAVG: 976000 538.531 -171.418 20.5654 -169.856 654.44 -146.206 23.2429 -148.568 -1154.16 TIMING: 976000 CPU: 22274.9, 0.022864/step Wall: 22274.9, 0.022864/step, 31.9079 hours remaining, 176.097656 MB of memory 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 6407.2504 12398.2235 5163.5904 258.3981 -113504.4701 1026.7660 1.0846 0.0000 35228.2552 -53020.9019 308.6481 -88249.1571 -52842.7022 309.4909 -12507.5011 -122.8072 455786.0653 8.5344 12.9361 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 -14.3744 -9.57992 -4.5909 0 -0 72.2244 PRESSURE: 976100 -11396.5 68.2682 1.58798 68.2682 -11146.9 205.334 8.11877 214.079 -13871.1 GPRESSURE: 976100 807.904 -52.4943 150.751 108.663 1082.11 143.449 271.303 102.292 -1512.58 PRESSAVG: 976100 530.567 -102.172 119.933 -102.172 775.053 26.1555 125.173 37.7614 -1245.89 GPRESSAVG: 976100 528.858 -105.481 114.866 -105.237 768.182 28.4216 137.481 41.1682 -1248.44 ENERGY: 976100 6361.3052 12309.6717 5080.1789 260.0419 -113732.9332 1265.5736 1.0267 0.0000 35276.7045 -53178.4308 309.0725 -88455.1353 -52995.0103 309.0843 -12138.1757 125.8104 454859.4581 19.9090 16.2009 SMD 976200 -14.2732 -9.42017 -4.62452 0 -0 83.5568 PRESSURE: 976200 -11939.6 -259.752 75.956 -259.752 -11732 -13.9222 81.2073 -7.6361 -13664.3 GPRESSURE: 976200 447.819 44.3101 168.333 -99.2911 746.396 59.1087 79.5083 57.515 -1506.72 PRESSAVG: 976200 532.554 -97.1091 134.392 -97.1091 758.342 -1.88454 137.078 5.50386 -1264.83 GPRESSAVG: 976200 532.501 -98.7583 140.962 -100.841 757.505 4.48741 125.278 10.5215 -1266.98 ENERGY: 976200 6406.9076 12283.7080 5137.0941 250.7679 -113660.0889 1207.4178 1.7123 0.0000 35237.4191 -53135.0619 308.7284 -88372.4810 -52941.4673 309.1487 -12445.3038 -104.1679 455560.4927 8.6882 7.6753 LDB: ============= START OF LOAD BALANCING ============== 22288.2 LDB: ============== END OF LOAD BALANCING =============== 22288.2 SMD 976300 -14.4426 -9.70018 -4.21338 0 0 -59.6211 PRESSURE: 976300 -11296.9 -372.487 382.246 -372.487 -11799.9 57.6557 389.896 54.8905 -13725.5 GPRESSURE: 976300 758.617 -386.851 297.922 -283.907 774.849 150.447 118.576 101.585 -1597.36 PRESSAVG: 976300 611.76 -74.2787 204.431 -74.2787 691.444 -11.5093 213.646 -7.56081 -1281.74 GPRESSAVG: 976300 609.456 -65.8974 211.722 -79.5737 694.407 -16.5721 211.154 -4.03151 -1282.2 ENERGY: 976300 6332.4356 12270.9653 5076.7856 269.0569 -113494.2007 1175.3706 1.1331 0.0000 35311.9298 -53056.5238 309.3812 -88368.4536 -52870.4007 309.4145 -12274.1249 -21.2968 455302.9798 7.1531 7.2220 LDB: ============= START OF LOAD BALANCING ============== 22290.5 LDB: TIME 22290.5 LOAD: AVG 1.57104 MAX 1.61326 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29022 LDB: TIME 22290.5 LOAD: AVG 1.57104 MAX 1.61326 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29022 LDB: ============== END OF LOAD BALANCING =============== 22290.5 SMD 976400 -14.4992 -9.13665 -4.07248 0 0 -108.915 PRESSURE: 976400 -11991.2 -299.893 357.666 -299.893 -11773.4 -197.411 371.021 -199.886 -13258.6 GPRESSURE: 976400 260.695 -284.57 110.393 -249.388 223.014 -75.0294 8.41329 -265.943 -1301.69 PRESSAVG: 976400 653.887 -88.2171 185.304 -88.2171 599.897 -30.7903 194.721 -31.7392 -1267.77 GPRESSAVG: 976400 657.45 -98.4561 182.31 -96.287 600.09 -28.4192 197.87 -35.3366 -1273.28 ENERGY: 976400 6313.9024 12321.9408 5131.1273 255.3447 -113400.2425 1085.2092 1.7480 0.0000 35332.7576 -52958.2127 309.5636 -88290.9702 -52769.8683 309.5823 -12341.0578 -272.6608 455072.6367 -4.6632 -5.2474 SMD 976500 -14.6414 -9.52225 -4.42868 0 -0 14.481 PRESSURE: 976500 -11539.9 -266.78 128.43 -266.78 -11499.9 60.6781 140.912 54.6451 -13638.8 GPRESSURE: 976500 709.123 -323.515 4.19042 -274.109 523.835 95.781 68.8475 -70.6399 -1515.66 PRESSAVG: 976500 600.671 -124.409 210.377 -124.409 671.875 -56.4572 221.68 -61.4138 -1260.35 GPRESSAVG: 976500 593.48 -121.364 204.822 -111.781 663.573 -50.2731 223.296 -59.1874 -1248.28 ENERGY: 976500 6394.8457 12335.7375 5113.2369 252.6407 -113258.2185 1113.4631 1.4055 0.0000 35172.1284 -52874.7607 308.1563 -88046.8891 -52693.9022 310.2152 -12226.1987 -94.2345 456207.5851 4.0639 2.9258 SMD 976600 -14.948 -9.3769 -4.64316 0 -0 88.6416 PRESSURE: 976600 -11570.9 156.759 -71.2513 156.759 -11141.9 75.007 -62.3906 70.3306 -13086.4 GPRESSURE: 976600 730.252 40.5818 -94.1996 -57.0624 993.732 192.226 -101.146 -102.881 -1072.18 PRESSAVG: 976600 639.674 -181.546 150.164 -181.546 563.012 -68.735 162.772 -75.3231 -1247.74 GPRESSAVG: 976600 638.484 -181.455 152.09 -170.204 572.889 -80.4682 156.427 -75.8054 -1252.69 ENERGY: 976600 6494.7380 12162.0700 5058.2715 250.9223 -113641.6750 1396.4518 1.1388 0.0000 35412.8790 -52865.2036 310.2656 -88278.0826 -52681.4307 310.4802 -11933.0813 217.2672 455531.9572 -15.0167 -13.7739 SMD 976700 -14.8263 -9.4172 -4.19637 0 0 -66.917 PRESSURE: 976700 -11672.1 81.2957 135.532 81.2957 -11849.2 -260.932 137.713 -257.465 -14233.4 GPRESSURE: 976700 377.15 -186.73 79.6972 59.244 343.726 -39.0291 4.24337 -186.55 -2073.66 PRESSAVG: 976700 660.026 -100.295 150.101 -100.295 635.234 -70.4024 155.501 -70.0848 -1357.35 GPRESSAVG: 976700 665.012 -102.354 152.354 -117.871 635.306 -63.5736 160.732 -69.4939 -1365.81 ENERGY: 976700 6466.1057 12462.2479 5104.3531 234.7591 -113210.9519 876.3527 0.4957 0.0000 35155.7660 -52910.8717 308.0130 -88066.6377 -52717.2958 310.0231 -12584.9185 -450.9264 455608.6091 -20.6961 -21.8293 SMD 976800 -15.2717 -9.1069 -4.38049 0 0 -3.30419 PRESSURE: 976800 -11290.6 23.8979 403.013 23.8979 -11564.4 -254.493 412.7 -252.047 -13226.5 GPRESSURE: 976800 684.341 -62.3396 294.205 -60.1004 662.797 -277.837 206.664 -18.3177 -1196.25 PRESSAVG: 976800 747.004 -97.8951 254.506 -97.8951 632.22 -75.7344 257.787 -67.9297 -1322.97 GPRESSAVG: 976800 737.038 -99.6425 257.857 -86.5044 630.809 -79.7866 246.962 -71.7396 -1314.93 ENERGY: 976800 6454.2362 12230.7729 5111.7507 266.5710 -113554.0643 1310.1590 1.7080 0.0000 35212.5203 -52966.3463 308.5102 -88178.8666 -52782.9146 310.1819 -12027.1715 50.2955 454729.4825 18.7512 17.6392 SMD 976900 -14.9923 -9.80475 -4.84928 0 -0 159.204 PRESSURE: 976900 -11489.1 -396.28 327.429 -396.28 -11239.3 -264.943 331.16 -260.009 -12905.6 GPRESSURE: 976900 363.432 -416.996 22.5719 -406.859 819.895 -263.378 49.727 -192.141 -933.687 PRESSAVG: 976900 629.861 -123.176 154.146 -123.176 626.572 -127.754 159.277 -125.321 -1248.98 GPRESSAVG: 976900 630.385 -116.702 144.728 -128.252 628.653 -123.951 167.143 -122.891 -1246.39 ENERGY: 976900 6370.7848 12207.3232 5086.4985 245.5388 -113371.3780 1336.6734 1.2077 0.0000 35181.0915 -52942.2601 308.2348 -88123.3516 -52757.5861 309.5504 -11878.0068 83.2136 455875.9575 2.4853 4.2157 SMD 977000 -14.6538 -9.88034 -4.69899 0 -0 106.647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 977000 -11770.3 -98.5216 841.212 -98.5216 -11531.1 -309.544 849.702 -309.832 -13417.5 GPRESSURE: 977000 391.644 -29.2476 692.849 -212.218 682.636 11.1484 399.587 -347.978 -1509.46 PRESSAVG: 977000 623.859 -36.9082 203.93 -36.9082 733.189 -152.78 209.062 -155.254 -1340.28 GPRESSAVG: 977000 633.164 -46.0463 210.531 -40.9714 731.791 -157.252 220.334 -158.273 -1343.18 TIMING: 977000 CPU: 22297.8, 0.0228655/step Wall: 22297.8, 0.0228655/step, 31.9037 hours remaining, 176.097656 MB of memory 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 6354.5106 12385.4590 5119.2937 235.0842 -113429.2792 1156.2767 1.5354 0.0000 35259.4731 -52917.6466 308.9216 -88177.1196 -52735.4284 309.2693 -12239.5967 -145.0598 455631.7749 5.5900 7.2580 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 -14.3644 -9.01364 -4.0984 0 0 -102.342 PRESSURE: 977100 -11187.9 -154.383 361.756 -154.383 -11247.1 -190.576 369.294 -189.535 -13504.5 GPRESSURE: 977100 1059.97 -54.2374 352.387 -19.5186 1135 -142.142 310.282 -239.004 -1351.66 PRESSAVG: 977100 527.398 -122.39 206.62 -122.39 696.086 22.8437 214.459 22.5436 -1211.35 GPRESSAVG: 977100 531.644 -116.833 206.645 -116.305 692.151 18.6467 212.395 21.1606 -1214.96 ENERGY: 977100 6362.7171 12155.2015 5078.3822 238.1738 -112925.0890 1064.4220 1.9125 0.0000 35120.9678 -52903.3122 307.7081 -88024.2800 -52722.6974 309.0146 -11979.8612 281.1006 455232.2364 4.0449 2.9446 SMD 977200 -14.7839 -9.5418 -3.80484 0 0 -204.673 PRESSURE: 977200 -11215.4 -264.724 204.858 -264.724 -11967.4 -183.267 218.4 -183.659 -13219.1 GPRESSURE: 977200 872.39 -56.9024 250.478 -270.047 781.885 -120.488 362.494 -111.604 -989.532 PRESSAVG: 977200 631.582 -54.6838 139.637 -54.6838 728.765 -56.4447 148.738 -54.7401 -1365.72 GPRESSAVG: 977200 629.943 -48.396 139.825 -64.6409 728.981 -51.0304 136.991 -52.7199 -1361.76 ENERGY: 977200 6348.4108 12248.2784 5084.5011 253.6090 -113454.2788 1220.6189 2.4804 0.0000 35403.9070 -52892.4732 310.1870 -88296.3802 -52705.9668 308.5072 -12133.9332 221.5811 454773.1775 -1.7919 -0.9459 SMD 977300 -14.9364 -9.18221 -4.00164 0 0 -136.653 PRESSURE: 977300 -11271.8 -85.0328 106.574 -85.0328 -11111 -62.6761 127.418 -62.022 -13648.7 GPRESSURE: 977300 753.813 -37.8928 124.663 37.6957 679.501 -177.676 330.71 -109.875 -1360.67 PRESSAVG: 977300 651.182 -174.623 133.543 -174.623 794.191 -9.6298 152.803 -14.5309 -1440.58 GPRESSAVG: 977300 645.345 -178.298 130.687 -170.858 796.483 -14.654 166.872 -26.99 -1440.13 ENERGY: 977300 6335.0870 12334.7790 5088.7295 270.4007 -113205.6804 1018.0225 3.3718 0.0000 35177.7464 -52977.5433 308.2055 -88155.2897 -52793.8097 309.4609 -12010.5007 24.2132 455816.7281 1.5988 0.5655 SMD 977400 -14.2374 -8.59518 -4.25223 0 0 -49.9451 PRESSURE: 977400 -11966 -280.649 -149.926 -280.649 -11155.3 19.9258 -140.075 24.3326 -13830.7 GPRESSURE: 977400 303.737 -231.625 -139.229 -158.628 638.523 -138.259 -190.685 -196.688 -1664.3 PRESSAVG: 977400 653.415 -10.5761 136.052 -10.5761 871.872 -19.9216 150.372 -15.9929 -1418.56 GPRESSAVG: 977400 655.157 -12.3412 143.077 -16.146 870.415 -28.3015 147.521 2.43913 -1422.75 ENERGY: 977400 6272.3567 12239.8844 5116.7004 267.3762 -113157.4723 1019.5225 1.6085 0.0000 35455.8607 -52784.1628 310.6422 -88240.0235 -52592.9586 309.4407 -12317.3504 -240.6791 456001.9749 35.5771 34.2725 SMD 977500 -14.2683 -9.0418 -4.47862 0 -0 28.3549 PRESSURE: 977500 -12014.9 75.7717 38.3269 75.7717 -11234.1 344.597 46.0613 339.333 -13526.8 GPRESSURE: 977500 391.569 34.2834 -23.0443 163.856 772.381 131.65 78.9754 126.58 -1442.12 PRESSAVG: 977500 526.626 -16.3225 -41.8226 -16.3225 821.024 -52.4742 -32.615 -53.1912 -1372.8 GPRESSAVG: 977500 528.592 -15.8656 -44.4539 -11.8066 822.652 -53.8306 -34.8365 -54.4121 -1366.09 ENERGY: 977500 6363.1623 12341.9829 5051.2748 255.9124 -113226.1738 1023.4869 1.4684 0.0000 35369.1796 -52819.7065 309.8828 -88188.8861 -52633.5216 310.0668 -12258.6078 -92.7237 456106.7590 -8.3845 -4.9479 SMD 977600 -14.2916 -9.45057 -4.57833 0 -0 62.6471 PRESSURE: 977600 -11577.4 234.223 -217.198 234.223 -11610.1 237.389 -210.111 236.241 -13999.7 GPRESSURE: 977600 963.856 129.502 -104.018 191.043 715.011 135.197 -186.61 28.3585 -1528.56 PRESSAVG: 977600 638.173 45.0921 70.2847 45.0921 798.131 118.495 75.808 116.673 -1415.63 GPRESSAVG: 977600 637.087 39.139 70.5448 35.3529 791.171 117 76.612 112.642 -1420.33 ENERGY: 977600 6427.5568 12345.1756 5094.2683 255.8964 -113430.8191 1148.3082 1.3178 0.0000 35344.9402 -52813.3558 309.6704 -88158.2960 -52630.4284 309.7218 -12395.7124 50.1031 455389.8321 6.8923 2.6418 SMD 977700 -14.1537 -8.75306 -4.50538 0 -0 36.9565 PRESSURE: 977700 -11668.1 212.778 139.907 212.778 -11881.7 406.74 151.638 400.918 -13780.4 GPRESSURE: 977700 541.622 -104.934 85.5976 78.4467 509.784 330.83 58.3593 -23.9975 -1391.21 PRESSAVG: 977700 638.09 12.9053 95.6152 12.9053 645.209 97.2956 102.643 93.5574 -1330.38 GPRESSAVG: 977700 636.315 9.57533 91.8501 20.897 655.275 104.994 102.823 97.3467 -1334.75 ENERGY: 977700 6369.8432 12426.3180 5075.2509 239.7379 -113339.4853 1044.4535 3.1408 0.0000 35312.2804 -52868.4606 309.3842 -88180.7411 -52686.9478 310.5368 -12443.3850 -113.2684 455044.9108 -15.6952 -14.3876 SMD 977800 -14.3921 -9.20892 -4.15007 0 0 -86.8227 PRESSURE: 977800 -11911.8 435.522 26.4425 435.522 -10721.8 622.958 38.6948 616.582 -13383 GPRESSURE: 977800 520.656 90.7825 89.2591 68.742 1313.71 338.817 144.71 461.761 -1184.18 PRESSAVG: 977800 569.216 133.547 14.6528 133.547 760.133 136.554 28.5706 129.782 -1296.8 GPRESSAVG: 977800 567.941 129.168 11.4168 134.176 757.262 142.511 23.8799 121.685 -1297.5 ENERGY: 977800 6331.5353 12324.3670 5070.1840 239.3838 -113412.3722 1264.1074 3.0973 0.0000 35269.3137 -52910.3838 309.0078 -88179.6975 -52723.7996 310.0088 -12005.5545 216.7285 454739.1699 10.8512 9.2332 SMD 977900 -14.6198 -9.10791 -4.07834 0 0 -112.092 PRESSURE: 977900 -11609.6 463.412 -54.3574 463.412 -11511.1 55.6421 -49.9714 54.3758 -13566.6 GPRESSURE: 977900 493.096 231.107 154.297 81.5731 680.021 226.267 318.312 32.7278 -1345.84 PRESSAVG: 977900 491.624 7.05282 74.9592 7.05282 724.671 121.294 85.4993 118.626 -1256.48 GPRESSAVG: 977900 496.166 23.6645 79.3495 1.90966 727.663 112.821 99.1343 118.536 -1254.25 ENERGY: 977900 6352.3359 12313.2095 5097.4891 244.9355 -113372.6502 1085.2153 1.6517 0.0000 35271.3441 -53006.4693 309.0256 -88277.8134 -52816.4490 309.8218 -12229.1125 -57.5727 454606.8884 -13.3938 -10.1417 SMD 978000 -14.7837 -9.07019 -4.10881 0 0 -101.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 978000 -10911.2 20.5921 -295.582 20.5921 -11331.6 -57.512 -287.87 -59.6428 -13149.9 GPRESSURE: 978000 1079.69 -134.991 -272.594 -178.848 797.649 70.7273 -157.678 56.4584 -1176.08 PRESSAVG: 978000 558.453 75.9677 119.218 75.9677 770.025 33.0985 123.907 30.5042 -1331.84 GPRESSAVG: 978000 559.544 73.4014 122.306 80.0069 765.067 35.3348 118.524 30.5117 -1341.27 TIMING: 978000 CPU: 22320.7, 0.0228627/step Wall: 22320.7, 0.0228627/step, 31.8935 hours remaining, 176.097656 MB of memory 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 6360.8921 12143.4827 5011.8519 235.7727 -113541.1822 1370.8230 1.9057 0.0000 35287.3892 -53129.0649 309.1662 -88416.4542 -52942.0212 309.6132 -11797.5593 233.7540 454833.8302 -1.1221 -5.5535 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 -14.7885 -9.35752 -4.1523 0 0 -87.091 PRESSURE: 978100 -11774.5 347.854 291.614 347.854 -11977 -325.883 301.191 -318.853 -13528.5 GPRESSURE: 978100 414.969 333.434 214.535 137.034 256.421 -220.745 367.266 -133.068 -1503.67 PRESSAVG: 978100 514.638 7.44624 105.782 7.44624 780.327 -59.5707 114.273 -56.7409 -1307.3 GPRESSAVG: 978100 509.983 12.0266 103.632 5.2612 784.314 -54.9454 111.522 -53.1902 -1290.48 ENERGY: 978100 6371.1619 12174.8405 5129.7233 251.1159 -113341.4525 1004.3140 1.2125 0.0000 35219.0663 -53190.0182 308.5676 -88409.0845 -52997.9715 308.5766 -12426.6686 -277.4265 455599.9187 -4.1109 1.2732 SMD 978200 -15.1933 -9.09465 -4.48896 0 -0 29.5147 PRESSURE: 978200 -11718.6 318.227 203.373 318.227 -11760.5 60.0406 196.952 72.9187 -13201.6 GPRESSURE: 978200 674.14 93.3306 -18.2465 5.8032 572.103 60.3201 146.064 79.5195 -1298.18 PRESSAVG: 978200 571.117 11.0894 126.154 11.0894 632.385 56.1582 128.628 66.1494 -1158.8 GPRESSAVG: 978200 576.117 -6.84863 123.96 17.1646 626.481 58.1059 123.706 70.2499 -1167.05 ENERGY: 978200 6302.4177 12269.8431 5091.3935 259.9094 -113094.7035 957.4443 1.7522 0.0000 35017.6991 -53194.2442 306.8033 -88211.9433 -53013.6637 308.4576 -12226.8973 -17.3116 454501.9459 14.9023 11.8499 SMD 978300 -15.2628 -9.09989 -4.64766 0 -0 84.2986 PRESSURE: 978300 -11450 -185.033 631.481 -185.033 -11025.1 -23.9659 625.893 -17.2218 -13024.4 GPRESSURE: 978300 860.124 -215.921 421.118 -270.795 1172.83 18.9715 328.649 -120.943 -984.628 PRESSAVG: 978300 587.905 -74.2832 301.286 -74.2832 695.848 -23.3919 297.098 -16.204 -1207.63 GPRESSAVG: 978300 586.042 -70.5006 294.417 -79.0125 702.378 -26.844 298.598 -25.1134 -1208.54 ENERGY: 978300 6340.0154 12243.0469 5054.9990 245.2580 -113290.7987 1243.2701 1.2980 0.0000 35013.5547 -53149.3565 306.7670 -88162.9113 -52968.8094 307.9326 -11833.1557 349.4432 454983.9566 25.3733 26.6278 SMD 978400 -14.6437 -9.01913 -4.70052 0 -0 102.314 PRESSURE: 978400 -11728.9 -38.8119 393.974 -38.8119 -11916 277.883 396.911 282.643 -13429.3 GPRESSURE: 978400 704.131 64.5701 145.754 77.734 427.734 258.62 223.705 422.495 -1535.1 PRESSAVG: 978400 585.164 -81.8338 191.349 -81.8338 592.79 -23.2779 190.634 -15.8792 -1168.56 GPRESSAVG: 978400 592.818 -72.3422 191.97 -78.519 589.386 -25.7306 202.256 -15.9127 -1168.96 ENERGY: 978400 6381.8398 12263.8679 5027.9081 247.9294 -113117.9753 890.5494 1.6817 0.0000 35163.6265 -53140.5724 308.0818 -88304.1989 -52955.1007 308.2412 -12358.0446 -134.4125 456075.4500 3.1314 4.4155 SMD 978500 -13.7174 -9.4419 -4.25227 0 0 -53.7512 PRESSURE: 978500 -11902 -161.312 222.65 -161.312 -11770.2 196.387 226.573 205.176 -13530.9 GPRESSURE: 978500 634.107 -29.9849 -39.1786 -76.3219 881.163 24.5797 131.222 -0.163978 -912.775 PRESSAVG: 978500 550.344 -105.791 125.323 -105.791 669.826 5.94534 127.938 10.662 -1269.82 GPRESSAVG: 978500 539.204 -106.304 134.156 -107.49 678.461 10.3419 127.642 8.43232 -1267.6 ENERGY: 978500 6329.1700 12226.9095 5100.3590 261.6842 -113753.9877 1307.3646 0.8290 0.0000 35284.4647 -53243.2066 309.1405 -88527.6713 -53063.6957 308.3712 -12401.0534 200.8316 454531.1351 -16.5503 -16.6449 SMD 978600 -13.3566 -9.39621 -3.98183 0 0 -148.048 PRESSURE: 978600 -11820.7 -94.3316 -147.845 -94.3316 -11973.8 217.723 -137.201 222.737 -13675.1 GPRESSURE: 978600 522.839 -119.167 -33.9877 -150.884 314.845 26.12 -82.9903 75.6255 -1477.54 PRESSAVG: 978600 566.37 54.2805 53.475 54.2805 701.164 62.6551 62.9596 70.2807 -1237.47 GPRESSAVG: 978600 565.43 45.2131 53.9105 51.13 699.404 60.7242 58.793 80.6716 -1246.56 ENERGY: 978600 6404.2608 12310.0464 5082.8526 247.6799 -112966.7727 833.6581 0.7425 0.0000 34894.1157 -53193.4168 305.7205 -88087.5324 -53015.1333 308.5405 -12489.8782 -213.2854 455320.2038 10.0216 6.0913 SMD 978700 -13.6719 -9.19934 -4.5705 0 -0 56.1043 PRESSURE: 978700 -11177.6 -36.3945 -56.4369 -36.3945 -11142.5 -109.646 -46.1862 -104.422 -13253.6 GPRESSURE: 978700 913.67 29.8043 -154.416 -96.9182 715.767 -68.4675 -1.60784 -167.873 -1238.2 PRESSAVG: 978700 656.828 -32.8792 97.3086 -32.8792 695.547 20.5386 106.81 26.8679 -1410.31 GPRESSAVG: 978700 654.524 -25.5999 105.313 -41.4892 685.55 34.4325 100.531 22.9984 -1411.44 ENERGY: 978700 6309.5689 12212.0409 5037.4553 248.3896 -113250.9795 996.9480 0.7249 0.0000 35280.2359 -53165.6161 309.1035 -88445.8519 -52983.7599 308.2653 -11857.8993 130.4116 454161.3946 -19.3123 -23.7881 SMD 978800 -13.8112 -8.73821 -4.79001 0 -0 132.014 PRESSURE: 978800 -11019 -225.879 -79.3386 -225.879 -10643.4 4.00359 -79.5703 4.33818 -13613.7 GPRESSURE: 978800 837.521 -103.464 -33.9333 -246.301 1067.1 -86.7975 -7.89667 -70.9199 -1305.91 PRESSAVG: 978800 714.16 -10.2587 -46.2493 -10.2587 724.047 107.841 -41.3852 110.559 -1483.08 GPRESSAVG: 978800 714.324 -10.6037 -52.0063 -3.81187 723.108 96.8069 -30.2983 116.621 -1467.68 ENERGY: 978800 6301.2238 12157.8534 5067.5352 233.9799 -113306.9892 1209.6073 0.4485 0.0000 35188.7477 -53147.5933 308.3019 -88336.3410 -52968.9308 308.7506 -11758.6943 199.5721 454249.2939 -14.9587 -10.0838 SMD 978900 -13.1528 -9.17355 -4.45627 0 -0 15.7264 PRESSURE: 978900 -11246 -263.921 65.4669 -263.921 -11538.1 171.652 68.7094 175.267 -13953.1 GPRESSURE: 978900 630.991 -166.917 126.892 -62.365 267.596 203.186 68.6557 -86.1914 -1818.1 PRESSAVG: 978900 789.888 -155.584 34.7345 -155.584 665.938 56.8442 36.6442 57.9362 -1420.36 GPRESSAVG: 978900 789.989 -152.154 26.7293 -149.176 675.128 56.09 30.0648 55.6888 -1421.86 ENERGY: 978900 6381.9484 12166.5497 4997.5917 246.5048 -113271.6658 908.0021 0.4613 0.0000 35366.5742 -53204.0336 309.8599 -88570.6078 -53022.0396 309.2321 -12245.7592 -306.5038 454877.6033 11.8210 14.4201 SMD 979000 -13.6334 -9.39378 -4.17688 0 0 -81.6802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 979000 -11397.5 61.1803 -134.831 61.1803 -11601.7 71.0905 -120.788 74.7386 -13402.1 GPRESSURE: 979000 718.689 37.0129 -30.0607 104.165 552.758 -59.6207 -112.102 -92.4954 -1418.56 PRESSAVG: 979000 756.693 -46.7751 115.345 -46.7751 701.475 115.661 124.936 120.334 -1308.56 GPRESSAVG: 979000 771.443 -55.7594 129.522 -43.5061 700.575 120.718 121.645 108.336 -1315.67 TIMING: 979000 CPU: 22343.5, 0.0228621/step Wall: 22343.5, 0.0228621/step, 31.8863 hours remaining, 176.097656 MB of memory 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 6296.3637 12306.3416 4986.5954 253.9849 -113062.3126 997.3935 1.8795 0.0000 35052.8039 -53166.9501 307.1109 -88219.7540 -52979.6978 308.5530 -12133.8049 -49.0382 454249.7434 49.8679 52.1173 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 -13.9629 -9.05357 -4.73838 0 -0 113.036 PRESSURE: 979100 -11661.6 66.0175 135.296 66.0175 -11439.3 4.35458 151.179 10.8365 -13668.9 GPRESSURE: 979100 592.524 115.75 25.1091 -101.136 874.788 142.62 160.611 -17.5207 -1368.88 PRESSAVG: 979100 626.513 -53.1183 -1.99555 -53.1183 701.379 12.8926 13.0363 17.6738 -1381.4 GPRESSAVG: 979100 621.869 -55.9666 -11.7789 -51.2907 701.828 11.2237 15.8421 26.0475 -1377.39 ENERGY: 979100 6294.5653 12249.3875 5082.6355 263.1807 -113244.3070 940.1934 2.6460 0.0000 35303.0228 -53108.6757 309.3031 -88411.6986 -52919.6382 307.9443 -12256.6020 32.8097 454536.5384 -17.8345 -17.8962 SMD 979200 -14.4392 -9.41974 -4.89641 0 -0 167.585 PRESSURE: 979200 -11891.5 175.94 -91.5653 175.94 -11699.2 -146.445 -81.0511 -152.932 -13876.1 GPRESSURE: 979200 595.89 274.874 -233.75 197.392 1019.01 -63.3663 -65.9292 -131.121 -1437.92 PRESSAVG: 979200 590.112 12.018 56.9849 12.018 729.226 79.8953 68.7403 78.3907 -1383.93 GPRESSAVG: 979200 584.616 25.0085 58.2835 -3.17019 733.991 77.6847 67.7718 80.9082 -1377.91 ENERGY: 979200 6444.0819 12417.9101 5060.1771 268.2113 -113741.5661 1187.8557 2.4491 0.0000 35232.1994 -53128.6815 308.6826 -88360.8809 -52942.8718 308.9235 -12488.9490 58.9927 453428.0946 -21.5290 -19.7665 SMD 979300 -15.0373 -9.36592 -4.41686 0 -0 0.644625 PRESSURE: 979300 -11659.3 203.867 442.835 203.867 -11923 -184.409 452.78 -196.56 -13566.7 GPRESSURE: 979300 544.734 169.011 377.56 78.3863 527.505 -172.931 330.707 -51.9158 -1380.69 PRESSAVG: 979300 622.21 22.9438 185.579 22.9438 783.021 139.003 194.977 129.182 -1420.65 GPRESSAVG: 979300 624.393 13.3225 181.974 36.4474 773.299 136.943 197.386 121.911 -1431.07 ENERGY: 979300 6280.4450 12175.7695 5095.5668 252.4932 -113381.2232 1182.4548 2.9314 0.0000 35194.9975 -53196.5651 308.3567 -88391.5626 -53013.5557 309.5222 -12382.9950 -102.8167 455040.0315 -5.1406 -11.1271 SMD 979400 -15.4732 -9.10784 -3.71438 0 0 -243.738 PRESSURE: 979400 -11524.1 36.6377 -58.82 36.6377 -11650.1 -36.463 -42.5523 -35.7427 -13315.6 GPRESSURE: 979400 617.672 8.45472 -111.461 -149.02 559.893 69.0904 157.906 17.4488 -983.951 PRESSAVG: 979400 629.497 -4.03184 210.759 -4.03184 690.673 40.3755 222.93 33.8433 -1263.75 GPRESSAVG: 979400 622.989 1.18336 211.794 -13.3101 688.613 33.7695 207.707 34.8467 -1265.41 ENERGY: 979400 6291.9858 12243.4385 5053.1389 254.1055 -113546.6551 1264.5980 1.8241 0.0000 35187.2824 -53250.2820 308.2891 -88437.5644 -53071.6940 309.3200 -12163.2772 64.5376 455564.4990 18.8069 15.3987 SMD 979500 -14.9605 -9.50965 -3.38817 0 0 -357.409 PRESSURE: 979500 -10857.3 146.951 -83.2704 146.951 -11158.5 276.492 -69.2408 281.138 -12904.1 GPRESSURE: 979500 1098.56 77.6427 -73.9768 118.165 1063.83 186.278 -79.4692 302.713 -676.292 PRESSAVG: 979500 586.914 66.4424 206.683 66.4424 665.026 179.336 224.51 180.6 -1291.86 GPRESSAVG: 979500 585.625 61.8356 207.559 73.6486 663.505 178.935 231.014 176.137 -1286.63 ENERGY: 979500 6279.5535 12218.0245 5118.8160 260.8256 -113402.1068 1211.1961 1.5034 0.0000 35001.0003 -53311.1874 306.6570 -88312.1877 -53131.3547 308.4435 -11640.0005 495.3646 455114.5376 -13.3083 -12.4988 SMD 979600 -14.705 -9.50851 -3.87301 0 0 -189.326 PRESSURE: 979600 -11279.3 302.251 451.895 302.251 -11671.7 150.092 457.615 163.874 -13165.4 GPRESSURE: 979600 593.568 231.489 120.743 213.044 449.031 117.322 157.432 23.3674 -1523.98 PRESSAVG: 979600 598.608 -17.4814 236.993 -17.4814 602.98 30.6831 248.014 40.3636 -1194.55 GPRESSAVG: 979600 599.05 -15.3268 237.146 -15.4786 605.906 35.3926 243.931 44.836 -1196.9 ENERGY: 979600 6314.5423 12194.7589 5029.0672 244.0616 -113352.4032 1085.9706 1.6420 0.0000 35255.1220 -53227.2387 308.8835 -88482.3606 -53037.8127 308.2019 -12038.8076 -160.4607 455441.2590 2.3450 2.6844 SMD 979700 -14.7562 -9.54888 -4.56187 0 -0 49.6317 PRESSURE: 979700 -11805 277.509 291.586 277.509 -12135.6 251.239 292.452 257.425 -14112.3 GPRESSURE: 979700 -55.2534 57.3227 -40.6527 -25.2526 170.783 246.364 16.932 185.436 -2119.1 PRESSAVG: 979700 569.36 28.3133 206.364 28.3133 772.686 127.901 209.053 138.259 -1260.4 GPRESSAVG: 979700 572.303 27.0083 205.713 22.2637 775.109 126.537 215.095 131.356 -1260.49 ENERGY: 979700 6300.8861 12193.8899 5000.6958 243.7847 -112939.6159 841.3234 2.0490 0.0000 35103.3101 -53253.6770 307.5534 -88356.9871 -53064.6830 308.2555 -12684.2962 -667.8570 455968.9457 27.2169 28.9740 SMD 979800 -15.0401 -9.25834 -4.81276 0 -0 136.444 PRESSURE: 979800 -11025 -383.5 52.8768 -383.5 -11122.5 79.813 50.3283 81.5023 -13224.7 GPRESSURE: 979800 1152.75 -171.914 70.1496 -394.505 1010.53 144.168 -99.0536 192.707 -847.949 PRESSAVG: 979800 602.041 -41.1857 195.371 -41.1857 708.567 13.6532 194.03 18.2659 -1334.55 GPRESSAVG: 979800 602.55 -44.7899 193.008 -37.7247 708.946 16.5993 193.187 32.0765 -1324.88 ENERGY: 979800 6267.3702 12137.2769 5077.2585 237.3123 -113195.6415 1281.7328 1.7797 0.0000 35024.0119 -53168.8992 306.8586 -88192.9110 -52989.8507 307.7866 -11790.7105 438.4437 455168.6126 -7.9811 -4.4596 SMD 979900 -15.1008 -9.29161 -4.14569 0 0 -95.6425 PRESSURE: 979900 -11679.6 -103.686 438.987 -103.686 -11660.1 296.305 445.598 296.887 -13471.7 GPRESSURE: 979900 494.019 2.62474 377.109 -46.1369 588.082 244.678 194.291 152.415 -1163.25 PRESSAVG: 979900 518.736 -96.6079 56.2203 -96.6079 779.528 8.42148 61.1456 5.55097 -1424.2 GPRESSAVG: 979900 519.554 -83.3129 67.897 -102.801 773.925 10.0498 67.0053 -7.65881 -1422.53 ENERGY: 979900 6307.9936 12366.7049 5062.2555 257.4688 -113349.6084 1047.5203 1.1388 0.0000 35091.8143 -53214.7122 307.4527 -88306.5266 -53028.7196 308.2035 -12270.4856 -27.0493 454527.8712 -41.9802 -43.0174 SMDTITLE: TS CURRENT_POSITION FORCE SMD 980000 -14.8731 -9.10249 -3.74932 0 0 -233.684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 980000 -11933.3 196.834 378.291 196.834 -11311.3 410.208 381.472 420.091 -13652.1 GPRESSURE: 980000 513.152 4.54416 191.774 63.1855 856.947 372.284 137.158 284.625 -1374.91 PRESSAVG: 980000 510.542 -76.8435 217.838 -76.8435 676.937 113.123 224.146 119.16 -1243.04 GPRESSAVG: 980000 515.764 -83.6576 220.549 -65.3658 680.742 112.535 219.528 119.833 -1249.05 TIMING: 980000 CPU: 22366.4, 0.022855/step Wall: 22366.4, 0.022855/step, 31.8701 hours remaining, 176.097656 MB of memory 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 6305.5379 12095.9258 5077.5419 230.8843 -113250.7201 1069.9585 0.8582 0.0000 35255.6233 -53214.3903 308.8878 -88470.0136 -53033.3390 308.8432 -12298.8971 -1.6023 454866.8174 -18.5219 -17.5158 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 -14.8201 -8.61592 -3.86769 0 0 -192.913 PRESSURE: 980100 -11739.8 -9.46779 -18.4029 -9.46779 -11572.7 132.503 -14.5851 139.066 -13340.3 GPRESSURE: 980100 560.768 -179.255 60.5919 -164.511 710.336 182.734 35.7711 -78.418 -1102.07 PRESSAVG: 980100 584.003 -84.3108 26.5467 -84.3108 707.047 70.2695 29.3625 77.2046 -1295.42 GPRESSAVG: 980100 579.022 -77.886 13.6082 -92.9173 713.457 75.1765 30.2763 82.985 -1298.24 ENERGY: 980100 6320.0807 12230.1003 5008.9656 223.0202 -113305.6118 1178.1829 1.4591 0.0000 35198.9094 -53144.8936 308.3910 -88343.8030 -52958.7375 308.7713 -12217.6031 56.3454 454304.5445 -1.4572 -1.9195 SMD 980200 -15.0524 -8.82944 -4.47452 0 -0 17.5521 PRESSURE: 980200 -11978.7 -298.425 -290.274 -298.425 -11312.6 -45.9533 -282.316 -43.2563 -13408.5 GPRESSURE: 980200 350 -161.75 -21.3354 -133.949 831.878 -22.2742 84.223 -138.25 -982.291 PRESSAVG: 980200 536.265 -31.0311 91.7006 -31.0311 874.262 41.8232 99.9364 46.4218 -1409.84 GPRESSAVG: 980200 535.104 -32.5103 89.4041 -29.4128 866.198 38.1316 99.6308 54.9221 -1409.58 ENERGY: 980200 6418.3512 12209.1737 5023.7693 229.9832 -113558.8897 1267.0003 1.8929 0.0000 35246.2312 -53162.4878 308.8056 -88408.7190 -52984.9715 309.5667 -12233.2928 66.5292 454150.3125 0.2283 -2.7594 LDB: ============= START OF LOAD BALANCING ============== 22379.6 LDB: ============== END OF LOAD BALANCING =============== 22379.6 SMD 980300 -14.6685 -9.0698 -4.63347 0 -0 72.4203 PRESSURE: 980300 -12404.6 -43.1854 -115.473 -43.1854 -11400.5 -407.156 -112.47 -399.241 -13540.4 GPRESSURE: 980300 74.8258 -49.236 142.43 130.15 675.804 -197.474 -10.6315 -244.664 -1442.5 PRESSAVG: 980300 419.402 -72.4083 92.4848 -72.4083 916.029 -38.5155 98.4753 -33.5771 -1373.36 GPRESSAVG: 980300 426.596 -65.1058 95.5169 -70.9897 908.309 -33.8471 101.267 -35.5771 -1372.53 ENERGY: 980300 6398.0017 12331.4945 5090.7856 245.4661 -113162.6294 1101.7912 1.9177 0.0000 34861.8168 -53131.3558 305.4376 -87993.1727 -52957.2109 308.5917 -12448.5172 -230.6238 456355.4131 -12.6441 -12.5400 LDB: ============= START OF LOAD BALANCING ============== 22381.9 LDB: TIME 22381.9 LOAD: AVG 1.56381 MAX 1.62044 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28296 LDB: TIME 22381.9 LOAD: AVG 1.56381 MAX 1.62044 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28296 LDB: ============== END OF LOAD BALANCING =============== 22381.9 SMD 980400 -14.1754 -8.89327 -4.31876 0 0 -37.2541 PRESSURE: 980400 -11909 -144.763 151.496 -144.763 -11195 -170.244 151.415 -162.699 -14376 GPRESSURE: 980400 573.914 -39.7553 157.235 -120.589 1003.41 -43.8679 63.2984 45.6425 -1800.18 PRESSAVG: 980400 564.733 8.30057 149.932 8.30058 831.102 -7.69333 152.307 2.25412 -1346.29 GPRESSAVG: 980400 561.416 -3.22145 151.973 -0.53513 835.66 -23.8368 150.126 4.54678 -1341.53 ENERGY: 980400 6436.4296 12207.6277 5042.1213 232.2702 -113355.7592 1136.4575 1.7107 0.0000 35127.4533 -53171.6890 307.7649 -88299.1423 -52989.3323 308.8233 -12493.3353 -74.2871 455155.9445 16.5138 18.5168 SMD 980500 -13.6925 -9.17097 -3.99044 0 0 -151.66 PRESSURE: 980500 -11918.1 -396.465 374.446 -396.465 -11626.5 -109.497 379.812 -103.573 -13720.2 GPRESSURE: 980500 282.688 -200.615 33.9683 -150.643 417.64 -42.2775 121.877 -60.1067 -1509.55 PRESSAVG: 980500 597.535 -70.1855 89.2874 -70.1855 875.894 -46.2625 90.6217 -39.7214 -1472.64 GPRESSAVG: 980500 590.342 -77.8613 83.1118 -60.4669 882.128 -37.4224 88.2402 -49.0217 -1481.72 ENERGY: 980500 6338.5138 12188.8508 5045.3307 230.1351 -113513.3730 1182.7220 1.4989 0.0000 35300.8391 -53225.4828 309.2840 -88526.3219 -53039.3745 309.1650 -12421.5786 -269.7411 455294.1680 0.2647 -3.0840 SMD 980600 -13.5976 -9.64027 -3.87888 0 0 -190.762 PRESSURE: 980600 -11591.2 -326.667 459.338 -326.667 -11093.8 -201.017 468.534 -201.161 -13531.4 GPRESSURE: 980600 498.119 -212.588 176.571 -182.871 1051.4 54.3632 53.6776 -168.509 -1393.65 PRESSAVG: 980600 689.431 -31.7269 127.912 -31.7269 773.387 -44.622 134.109 -39.2533 -1469.33 GPRESSAVG: 980600 690.884 -18.9265 129.74 -40.2774 765.922 -42.8349 134.202 -39.141 -1465.49 ENERGY: 980600 6261.2573 12273.5547 5021.5554 237.9751 -113157.1509 961.4244 1.0296 0.0000 35094.7610 -53305.5933 307.4785 -88400.3544 -53117.9838 308.9100 -12072.1398 51.9551 455838.7672 -2.1722 -2.8951 SMD 980700 -13.7966 -9.36408 -4.16297 0 0 -92.4161 PRESSURE: 980700 -11537.5 -343.344 372.233 -343.344 -11047.3 -172.229 380.966 -165.027 -13727.7 GPRESSURE: 980700 670.671 -380.44 166.058 -355.962 817.997 -63.1801 212.763 -291.754 -1412.49 PRESSAVG: 980700 738.935 -53.2167 189.688 -53.2167 740.538 -38.1017 198.764 -35.1873 -1410.58 GPRESSAVG: 980700 746.423 -65.6355 195.322 -51.1322 747.903 -32.7851 199.471 -27.4034 -1410.45 ENERGY: 980700 6308.8601 12248.4502 4966.0167 234.5569 -113530.0472 1140.9507 0.8802 0.0000 35368.0225 -53262.3099 309.8726 -88630.3324 -53073.7638 308.6134 -12104.1828 25.3930 456641.2928 22.9657 27.9593 SMD 980800 -14.5382 -9.39455 -4.03543 0 0 -137.072 PRESSURE: 980800 -11412.3 217.33 600.973 217.33 -11223.3 -71.9344 612.089 -65.5983 -13881 GPRESSURE: 980800 514.811 311.741 457.396 318.895 613.021 -119.866 315.991 30.4611 -1677.7 PRESSAVG: 980800 613.935 -34.4153 186.81 -34.4153 750.25 -43.439 195.003 -39.2519 -1478.55 GPRESSAVG: 980800 607.215 -28.2578 186.146 -38.0945 741.715 -50.9662 203.837 -39.3746 -1462.92 ENERGY: 980800 6350.3532 12221.1316 5042.0245 245.9829 -113455.4554 1197.7075 2.3150 0.0000 35199.1181 -53196.8227 308.3928 -88395.9407 -53017.7952 308.5288 -12172.2046 -183.2907 457423.9867 -38.1227 -37.9963 SMD 980900 -14.9287 -9.46479 -4.1701 0 0 -90.6365 PRESSURE: 980900 -12026.1 22.46 253.995 22.46 -11876.6 -367.229 266.143 -359.271 -13880.2 GPRESSURE: 980900 214.956 108.758 270.119 98.4133 485.628 -266.094 240.453 -402.76 -1659.67 PRESSAVG: 980900 625.498 -11.3871 202.35 -11.3871 728.049 -25.0386 216.287 -16.8718 -1303.71 GPRESSAVG: 980900 625.675 -6.2043 196.503 -13.5826 738.82 -16.0438 207.199 -29.1254 -1319.15 ENERGY: 980900 6373.2971 12143.3169 5068.4811 236.5509 -113375.6415 1184.3054 1.2470 0.0000 35176.4438 -53191.9994 308.1941 -88368.4432 -53001.1465 308.5293 -12594.3305 -319.6949 456628.6015 16.6127 15.1149 SMD 981000 -14.8599 -9.23825 -4.05114 0 0 -132.31 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 981000 -11903.7 -94.58 281.705 -94.58 -11692.5 -70.1252 290.126 -74.2711 -13618.3 GPRESSURE: 981000 416.815 -50.4177 370.896 -225.939 598.513 256.243 327.28 -34.8891 -1401.84 PRESSAVG: 981000 724.851 -34.3065 208.288 -34.3065 636.003 -55.714 216.033 -54.0812 -1401.7 GPRESSAVG: 981000 721.475 -40.5461 219.324 -36.3548 634.12 -59.9468 214.28 -49.8285 -1401.77 TIMING: 981000 CPU: 22389.2, 0.0228595/step Wall: 22389.2, 0.0228595/step, 31.8699 hours remaining, 176.097656 MB of memory 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 6216.5315 12244.4247 5007.5202 248.2311 -113446.0488 1130.2924 0.5630 0.0000 35439.3116 -53159.1744 310.4972 -88598.4860 -52973.5719 309.0977 -12404.8279 -128.8362 456040.6328 -13.6139 -15.3902 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 -14.9379 -9.06994 -4.25163 0 0 -63.0074 PRESSURE: 981100 -11351.5 -15.6531 -100.003 -15.6531 -11377.6 125.753 -88.5379 121.446 -13190.2 GPRESSURE: 981100 975.876 -118.89 6.04057 -162.248 802.14 255.123 91.3146 231.525 -1048.93 PRESSAVG: 981100 580.097 -121.583 175.399 -121.583 757.582 -52.63 184.237 -56.9984 -1368.97 GPRESSAVG: 981100 581.807 -118.011 161.391 -118.284 759.255 -49.3923 190.511 -61.5375 -1371.63 ENERGY: 981100 6298.3433 12288.3742 4994.0340 239.0346 -113907.1743 1518.5050 0.7123 0.0000 35381.7811 -53186.3897 309.9932 -88568.1708 -52991.4206 309.2941 -11973.0907 243.0294 455466.9764 -10.4290 -10.1894 SMD 981200 -15.2225 -9.2821 -4.13747 0 0 -103.013 PRESSURE: 981200 -11136.8 -208.581 -115.654 -208.581 -11100.7 202.801 -104.352 207.926 -13306.5 GPRESSURE: 981200 1020.72 -55.4769 137.972 -300.26 1209.33 214.55 119.484 158.68 -1113.51 PRESSAVG: 981200 514.756 -115.714 137.627 -115.714 814.908 -34.504 150.247 -34.596 -1269.24 GPRESSAVG: 981200 518.272 -110.151 152.804 -108.47 819.027 -40.8802 149.593 -21.192 -1271.89 ENERGY: 981200 6325.5108 12241.4264 5067.1655 237.0083 -113579.0236 1255.5812 0.4876 0.0000 35278.3721 -53173.4718 309.0872 -88451.8438 -52985.6543 309.5064 -11848.0041 372.1797 455340.6660 20.1427 21.8036 SMD 981300 -15.1971 -9.15094 -4.17832 0 0 -89.1708 PRESSURE: 981300 -11671.9 -374.978 -56.5345 -374.978 -11857.1 -156.468 -47.665 -145.089 -13115.6 GPRESSURE: 981300 524.397 -145.715 -31.8573 -153.25 527.268 -178.458 -19.6095 -141.73 -1176.76 PRESSAVG: 981300 545.777 -130.914 168.889 -130.914 626.965 7.36705 179.106 14.6013 -1219.5 GPRESSAVG: 981300 539.903 -139.093 153.577 -125.009 617.34 14.5102 170.261 3.62188 -1210.06 ENERGY: 981300 6375.9198 12221.3253 5104.0503 247.9823 -113655.3465 1201.3421 0.8715 0.0000 35349.4989 -53154.3563 309.7103 -88503.8552 -52974.5668 309.6778 -12214.8573 -41.6980 454758.4499 -15.5847 -17.6056 SMD 981400 -14.7029 -9.18715 -4.20021 0 0 -81.9109 PRESSURE: 981400 -11840.1 -181.612 378.379 -181.612 -11540.1 -202.912 390.751 -198.305 -14064.1 GPRESSURE: 981400 391.031 -46.9725 337.655 -123.149 543.386 -145.12 180.137 193.28 -1723.93 PRESSAVG: 981400 522.498 -149.724 257.767 -149.724 728.661 -99.2664 267.372 -87.9494 -1229.41 GPRESSAVG: 981400 523.117 -150.325 264.359 -162.345 741.408 -103.173 270.804 -87.1084 -1227.99 ENERGY: 981400 6364.9961 12311.1429 5082.8498 249.1071 -113395.3820 991.0217 1.6623 0.0000 35284.8391 -53109.7629 309.1438 -88394.6020 -52920.6844 309.3223 -12481.4594 -263.1723 455205.2879 7.2480 12.1798 SMD 981500 -14.532 -9.30967 -4.14661 0 0 -100.881 PRESSURE: 981500 -11508.2 -395.363 -109.43 -395.363 -10875.4 -233.522 -89.2978 -228.961 -12999.7 GPRESSURE: 981500 798.692 -236.959 -217.111 -271.04 1224.31 -3.49791 48.2467 -2.70215 -776.013 PRESSAVG: 981500 532.804 -146.268 167.817 -146.268 743.598 -120.353 184.936 -118.259 -1258.56 GPRESSAVG: 981500 542.435 -150.413 169.204 -143.218 734.497 -119.384 183.223 -117.013 -1266.73 ENERGY: 981500 6257.3817 12177.2472 4989.0303 239.0750 -113498.4327 1261.9261 2.0328 0.0000 35410.5073 -53161.2324 310.2448 -88571.7397 -52973.3020 309.2543 -11794.4506 415.6641 454606.9400 5.9463 3.4008 SMD 981600 -14.2642 -9.26207 -4.16105 0 0 -96.2119 PRESSURE: 981600 -11747.1 -202.674 187.94 -202.674 -11762.5 -353.942 201.471 -344.949 -13917.9 GPRESSURE: 981600 432.371 21.8248 56.0999 -21.4166 462.339 -321.13 215.127 -229.913 -1761.47 PRESSAVG: 981600 591.722 -133.514 93.6667 -133.514 919.366 -155.27 112.763 -148.198 -1468.32 GPRESSAVG: 981600 589.885 -127.711 87.3889 -132.283 920.701 -161.854 126.903 -138.385 -1465.77 ENERGY: 981600 6368.9850 12213.6979 5039.5457 264.3887 -113106.3743 1017.6025 1.4107 0.0000 35100.3747 -53100.3691 307.5277 -88200.7438 -52913.7260 308.5748 -12475.8036 -288.9195 456083.5955 14.2557 14.9392 SMD 981700 -14.3187 -9.2719 -4.34373 0 0 -33.0974 PRESSURE: 981700 -11526.2 -177.345 118.187 -177.345 -11030.7 -466.339 128.229 -466.639 -13120.8 GPRESSURE: 981700 855.717 -128.815 -55.7269 -277.133 1244.33 -464.78 244.657 -167.666 -848.306 PRESSAVG: 981700 586.698 -45.0985 77.8206 -45.0985 780.265 -168.574 91.5594 -165.544 -1368.13 GPRESSAVG: 981700 587.115 -39.136 86.6707 -45.2956 778.877 -166.784 86.4207 -170.83 -1368.36 ENERGY: 981700 6416.1448 12202.2751 5044.1116 251.7429 -113676.9403 1439.5610 1.1549 0.0000 35236.3199 -53085.6302 308.7187 -88321.9500 -52903.9795 308.9482 -11892.5717 417.2479 454951.4126 -0.3885 -0.7889 SMD 981800 -14.5578 -9.13449 -4.62019 0 -0 62.5975 PRESSURE: 981800 -12560.6 212.562 -157.341 212.562 -11523.8 -282.022 -149.679 -283.219 -13508.9 GPRESSURE: 981800 289.294 4.38959 -240.306 124.03 552.244 -120.351 142.946 42.1924 -1211.94 PRESSAVG: 981800 475.734 -43.9508 154.58 -43.9508 816.035 -122.232 161.983 -123.939 -1254.47 GPRESSAVG: 981800 478.948 -56.2461 148.293 -40.0034 815.115 -116.29 150.28 -121.101 -1254.96 ENERGY: 981800 6400.0881 12385.1617 5045.8783 256.4802 -113438.2303 1042.5360 1.5529 0.0000 35266.9375 -53039.5955 308.9870 -88306.5330 -52853.2744 309.5870 -12531.1328 -123.4667 455732.5141 12.4324 13.0358 SMD 981900 -14.4528 -9.21154 -4.31527 0 0 -43.6783 PRESSURE: 981900 -12475.7 61.4423 101.232 61.4423 -11897.8 -232.29 113.624 -236.557 -13617.1 GPRESSURE: 981900 371.567 3.7403 20.4897 118.39 521.079 7.19156 209.368 -76.9738 -1476.21 PRESSAVG: 981900 483.281 -106.731 71.3603 -106.731 744.306 -20.4973 82.0108 -24.7652 -1164.43 GPRESSAVG: 981900 484.388 -102.179 78.9439 -106.56 746.966 -15.9825 92.6926 -29.2202 -1169.63 ENERGY: 981900 6403.8069 12207.4830 5056.1684 248.4177 -113122.9533 974.9833 1.5007 0.0000 35260.4029 -52970.1903 308.9297 -88230.5932 -52780.3131 309.6418 -12663.5276 -194.5221 455193.3725 21.0539 20.5755 SMD 982000 -14.6264 -9.10913 -4.2525 0 0 -65.8315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 982000 -12225.3 152.302 -235.178 152.302 -11744.6 -105.535 -218.026 -111.537 -13423.9 GPRESSURE: 982000 32.3029 133.015 -176.727 245.976 485.731 30.889 -159.563 80.8414 -1565.3 PRESSAVG: 982000 428.3 -20.845 82.5522 -20.845 814.101 -56.1077 100.822 -64.3399 -1227.72 GPRESSAVG: 982000 420.562 -20.286 84.4822 -20.0137 811.39 -55.6234 97.5814 -72.7807 -1224.63 TIMING: 982000 CPU: 22412.2, 0.0229498/step Wall: 22412.2, 0.0229498/step, 31.9894 hours remaining, 176.097656 MB of memory 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 6323.2592 12280.5516 5033.8255 249.9815 -113137.2931 1033.3700 2.4978 0.0000 35237.3444 -52976.4629 308.7277 -88213.8074 -52788.4445 309.3888 -12464.6028 -349.0901 456327.8252 4.8932 2.4418 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 -14.6964 -8.62019 -4.26901 0 0 -60.4448 PRESSURE: 982100 -11628.2 107.753 -123.447 107.753 -11220.8 -13.6624 -104.995 -7.40905 -13337.8 GPRESSURE: 982100 479.452 -74.799 -149.872 98.0749 825.695 25.0568 -18.4827 -8.35889 -1270.14 PRESSAVG: 982100 580.846 -57.0645 23.1727 -57.0645 856.508 -31.1997 40.2227 -32.8934 -1428.21 GPRESSAVG: 982100 577.936 -52.5964 8.73794 -59.428 857.174 -43.495 48.8777 -24.6242 -1427.3 ENERGY: 982100 6522.1957 12332.4659 5089.9364 238.5659 -113302.4419 1202.4501 2.6847 0.0000 35025.4158 -52888.7274 306.8709 -87914.1432 -52710.1385 309.2891 -12062.2310 11.6686 456467.2101 3.0489 2.6044 SMD 982200 -14.6082 -9.48231 -4.20574 0 0 -82.7694 PRESSURE: 982200 -11806.2 55.8344 182.323 55.8344 -11239.9 229.403 198.227 234.533 -13118.9 GPRESSURE: 982200 586.048 -68.6598 161.551 -243.754 896.762 214.661 95.0448 187.243 -1073.44 PRESSAVG: 982200 527.08 29.601 19.5567 29.601 773.772 -58.1184 34.6577 -53.9085 -1354.21 GPRESSAVG: 982200 536.333 18.4655 19.1239 29.9355 768.432 -45.9424 22.4447 -64.4562 -1360.63 ENERGY: 982200 6420.2929 12076.5531 5033.8304 250.1988 -113109.7600 1105.7984 2.1451 0.0000 35247.1019 -52973.8394 308.8132 -88220.9413 -52789.5108 309.1376 -12054.9829 136.4561 455876.6570 -17.7852 -18.6203 SMD 982300 -14.9738 -9.54079 -4.30652 0 0 -48.1071 PRESSURE: 982300 -11506.3 -95.5475 160.782 -95.5475 -11511.8 -58.2464 179.175 -61.0903 -13137.9 GPRESSURE: 982300 592.76 -330.06 53.1245 73.9649 488.58 -67.6014 199.304 -95.4834 -1387.77 PRESSAVG: 982300 604.503 60.5109 -46.3345 60.5109 658.167 32.1229 -30.744 34.0132 -1255.01 GPRESSAVG: 982300 597.708 68.9901 -35.7591 48.3112 660.366 21.609 -31.5436 46.032 -1248.28 ENERGY: 982300 6386.7738 12179.3218 4992.4431 257.7704 -113170.9111 1076.5686 3.5854 0.0000 35293.2283 -52981.2197 309.2173 -88274.4480 -52788.7593 309.0881 -12052.0044 -102.1426 456854.1295 2.5545 3.2656 SMD 982400 -14.8808 -9.27131 -4.06235 0 0 -133.277 PRESSURE: 982400 -11281.5 225.245 69.4312 225.245 -11288.3 68.6005 84.979 65.9756 -13054.5 GPRESSURE: 982400 734.911 92.2917 1.74475 246.143 997.731 -29.7422 -95.8383 83.8435 -979.827 PRESSAVG: 982400 520.179 1.70032 125.224 1.70032 710.082 -10.5145 140.371 -15.2604 -1221.46 GPRESSAVG: 982400 525.915 -0.54545 116.874 11.6958 707.188 -7.01787 151.42 -22.5969 -1223.25 ENERGY: 982400 6400.2890 12138.5323 4983.7296 234.1761 -113359.2511 1242.4627 3.6638 0.0000 35250.1981 -53106.1995 308.8403 -88356.3975 -52920.2249 309.4343 -11874.7602 250.9386 457139.1662 2.9338 3.2843 SMD 982500 -14.8067 -9.35146 -3.66778 0 0 -270.698 PRESSURE: 982500 -11869.8 147.126 179.446 147.126 -12089.5 -212.467 197.555 -203.44 -13524.6 GPRESSURE: 982500 108.645 105.426 170.638 -70.4972 188.254 -165.391 106.116 -119.426 -1429.24 PRESSAVG: 982500 585.481 -2.08087 85.736 -2.08087 569.335 -24.1729 101.493 -22.9082 -1175.88 GPRESSAVG: 982500 580.087 -0.249047 83.0448 -10.3585 575.437 -23.1829 93.3626 -22.0597 -1172.36 ENERGY: 982500 6348.1370 12189.1790 5002.7813 268.2105 -113107.9166 912.2641 2.2309 0.0000 35194.8998 -53190.2141 308.3558 -88385.1139 -53003.3269 308.7617 -12494.6263 -377.4462 457145.8235 -7.0213 -5.6115 SMD 982600 -15.0797 -9.24963 -3.9236 0 0 -182.176 PRESSURE: 982600 -11305.2 65.7767 -41.9601 65.7767 -10833.9 -452.892 -24.494 -453.135 -13004.8 GPRESSURE: 982600 907.064 68.1685 -133.157 149.487 1207.26 -199.464 -1.90557 -231.23 -861.623 PRESSAVG: 982600 548.43 -22.9759 -8.00557 -22.9759 675.986 -134.67 8.49974 -129.824 -1266.39 GPRESSAVG: 982600 546.805 -29.5999 -4.61367 -6.99863 671.106 -132.223 12.9738 -126.716 -1260.26 ENERGY: 982600 6366.6256 12205.4290 5033.0142 239.4360 -113185.9841 1223.8453 2.2025 0.0000 35004.8781 -53110.5534 306.6910 -88115.4315 -52928.6518 308.6507 -11714.6416 417.5676 456129.4254 -13.9929 -14.1169 SMD 982700 -15.3207 -9.73277 -4.38961 0 0 -20.6302 PRESSURE: 982700 -12117 -11.1379 242.247 -11.1379 -11866.3 -406.447 252.843 -404.162 -13471.3 GPRESSURE: 982700 102.262 -64.309 83.3554 -49.2212 393.595 -73.3606 177.828 -48.1557 -1376.19 PRESSAVG: 982700 605.626 -19.2022 76.5788 -19.2022 607.975 -122.44 90.6208 -122.275 -1120.84 GPRESSAVG: 982700 615.316 -8.91242 84.2947 -33.053 608.528 -117.581 89.1953 -132.892 -1121.6 ENERGY: 982700 6425.7850 12200.4594 4992.4533 250.3215 -113027.4579 901.6454 2.3266 0.0000 35121.0001 -53133.4666 307.7084 -88254.4667 -52949.9837 308.4060 -12484.8741 -293.4450 456178.3446 30.9204 34.0802 SMD 982800 -14.8318 -9.51593 -4.48608 0 -0 12.5336 PRESSURE: 982800 -11554.6 137.981 251.668 137.981 -11716.7 -344.052 265.147 -339.517 -13648.6 GPRESSURE: 982800 475.479 -163.629 43.0638 103.392 563.978 -298.418 30.639 -23.551 -1406.44 PRESSAVG: 982800 598.69 -95.7397 142.556 -95.7397 683.386 -129.705 155.037 -126.133 -1270.75 GPRESSAVG: 982800 599.142 -101.203 135.477 -92.4332 682.093 -138.053 145.256 -116.195 -1275.38 ENERGY: 982800 6347.0304 12356.0462 5031.1165 251.8706 -113013.8562 900.8762 2.9907 0.0000 35031.8923 -53092.0333 306.9277 -88123.9256 -52907.7768 307.3262 -12306.6254 -122.3272 455147.6971 3.7754 1.9534 SMD 982900 -14.4652 -9.65431 -4.11146 0 0 -117.954 PRESSURE: 982900 -11461.5 -450.786 466.656 -450.786 -11168.4 -10.1667 486.231 -6.42459 -13513 GPRESSURE: 982900 778.186 -304.055 306.342 -276.382 846.318 62.0475 230.271 76.9636 -1124.91 PRESSAVG: 982900 523.668 -135.757 87.2374 -135.757 730.492 -57.2811 103.089 -48.9218 -1265.19 GPRESSAVG: 982900 513.408 -124.87 85.6097 -129.009 736.063 -55.5682 97.559 -52.618 -1261.98 ENERGY: 982900 6337.3537 12268.3516 5049.6121 247.8416 -113540.4016 1240.4995 2.8660 0.0000 35213.3227 -53180.5544 308.5172 -88393.8771 -52996.2626 308.4168 -12047.6053 166.5319 455130.5313 -3.6771 -4.1681 SMD 983000 -14.5392 -9.18124 -4.02091 0 0 -149.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 983000 -12055.2 -275.028 188.428 -275.028 -11905.3 -25.5304 201.51 -10.8587 -13372.4 GPRESSURE: 983000 538.629 -209.53 47.74 -116.263 518.876 102.613 71.6198 71.4538 -956.554 PRESSAVG: 983000 506.272 0.861048 106.215 0.861048 746.826 -56.5869 121.181 -46.5163 -1254.92 GPRESSAVG: 983000 514.335 -5.63434 108.613 4.81862 735.181 -61.0316 135.588 -40.1983 -1253.09 TIMING: 983000 CPU: 22435.1, 0.0229155/step Wall: 22435.1, 0.0229155/step, 31.9353 hours remaining, 176.097656 MB of memory 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 6326.9111 12160.9053 5015.0371 238.5294 -113360.5589 1146.7454 2.6654 0.0000 35200.0926 -53269.6726 308.4013 -88469.7652 -53080.3904 308.5119 -12444.2869 33.6506 455218.8265 -0.6081 -1.1915 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 -15.0532 -9.25181 -4.11646 0 0 -116.914 PRESSURE: 983100 -12123.8 211.982 518.541 211.982 -11923.8 -453.495 537.178 -446.452 -13578.5 GPRESSURE: 983100 144.322 18.9625 276.325 46.1578 469.649 -236.239 261.716 -275.59 -1326.16 PRESSAVG: 983100 517.227 -120.015 118.871 -120.015 686.451 -69.9484 135.491 -58.3534 -1219.09 GPRESSAVG: 983100 518.53 -121.042 118.836 -126.829 691.273 -67.3708 130.643 -59.7809 -1225.97 ENERGY: 983100 6438.2152 12210.4377 5051.6720 248.0608 -113384.4520 1212.1567 3.5070 0.0000 34918.1088 -53302.2939 305.9308 -88220.4026 -53108.3546 307.3235 -12542.0318 -237.3978 455977.2250 -5.1378 -5.3890 SMD 983200 -14.7979 -9.79273 -4.36841 0 0 -29.7319 PRESSURE: 983200 -11673.6 -168.254 394.769 -168.254 -11971.5 3.53763 411.514 -1.20722 -12537.6 GPRESSURE: 983200 742.896 -96.2646 361.641 -161.896 713.725 36.5934 334.01 -19.7887 -459.983 PRESSAVG: 983200 495.459 -77.8633 193.434 -77.8633 752.852 -66.1644 212.805 -61.9819 -1202.91 GPRESSAVG: 983200 484.061 -93.7016 193.104 -84.2285 759.022 -69.1587 216.278 -53.5718 -1204.9 ENERGY: 983200 6386.0213 12130.2332 5000.6421 242.4009 -113737.8361 1332.1039 2.1753 0.0000 35301.4620 -53342.7975 309.2895 -88644.2595 -53160.2308 307.8480 -12060.8741 332.2127 456077.8908 15.1321 12.7292 SMD 983300 -14.4607 -9.43292 -4.19931 0 0 -88.8248 PRESSURE: 983300 -11833.6 -253.898 382.383 -253.898 -11327.4 24.287 400.985 23.2846 -13275.7 GPRESSURE: 983300 622.714 -4.24376 284.343 -75.2636 664.826 40.1059 348.061 273.633 -1234.06 PRESSAVG: 983300 587.017 -78.172 150.052 -78.172 672.241 -104.981 169.17 -107.228 -1281.47 GPRESSAVG: 983300 597.166 -66.3355 153.103 -54.4665 668.116 -110.439 170.069 -116.245 -1280.18 ENERGY: 983300 6358.0600 12263.5648 5041.6545 242.1726 -113915.6936 1458.3501 2.2271 0.0000 35284.8380 -53264.8266 309.1438 -88549.6645 -53077.5483 308.9358 -12145.5472 17.8271 455170.1601 -7.4045 -4.9655 SMD 983400 -14.216 -9.3311 -3.94928 0 0 -176.031 PRESSURE: 983400 -11537.5 -195.494 15.6694 -195.494 -11949.8 -140.276 35.7878 -143.17 -12848 GPRESSURE: 983400 470.852 -109.694 -71.493 -98.3849 593.734 -349.164 92.0051 -103.888 -1000.37 PRESSAVG: 983400 552.116 -25.9641 95.3206 -25.9641 671.675 -82.1265 116.496 -85.5411 -1187.36 GPRESSAVG: 983400 548.389 -19.1883 94.7807 -46.3119 674.798 -75.5443 112.158 -79.9964 -1187.88 ENERGY: 983400 6311.0804 12118.2635 4983.0061 259.0755 -113676.1640 1340.9106 2.9191 0.0000 35471.9806 -53188.9282 310.7834 -88660.9088 -52998.6166 309.2195 -12111.7689 21.4069 454846.6556 12.1449 11.7698 SMD 983500 -14.3379 -9.44162 -3.98202 0 0 -165.005 PRESSURE: 983500 -11936 148.183 261.84 148.183 -11775.7 26.6778 283.007 25.156 -13692.1 GPRESSURE: 983500 64.8907 -71.3157 356.291 23.6414 537.311 -56.35 249.705 -48.7387 -1575.94 PRESSAVG: 983500 537.467 -27.0461 195.165 -27.0461 650.877 -81.7747 215.267 -79.3101 -1167.58 GPRESSAVG: 983500 535.406 -23.0599 195.293 -14.635 654.54 -74.5158 211.335 -89.3118 -1165.5 ENERGY: 983500 6461.8459 12172.9935 5038.7556 260.1199 -113210.2785 1119.1907 3.0249 0.0000 35147.8653 -53006.4828 307.9437 -88154.3481 -52829.0550 309.3749 -12467.9499 -324.5789 456519.7739 6.9224 8.1487 SMD 983600 -14.5358 -9.83053 -4.27212 0 0 -64.5725 PRESSURE: 983600 -11072 183.947 49.8963 183.947 -11311.8 -61.9044 67.0105 -47.6977 -13656.6 GPRESSURE: 983600 1031.5 -3.30809 151.289 -55.3954 690.77 -35.3603 135.568 -20.2823 -1331 PRESSAVG: 983600 541.786 -90.5535 158.183 -90.5535 753.585 -50.7523 177.387 -43.0257 -1348.96 GPRESSAVG: 983600 545.986 -98.3448 157.204 -99.2051 748.012 -55.2914 180.972 -45.2814 -1346.99 ENERGY: 983600 6424.4994 12271.4555 4971.3776 240.4064 -113355.7707 1428.2358 3.3407 0.0000 35017.7742 -52998.6811 306.8040 -88016.4553 -52815.4688 308.9650 -12013.4825 130.4204 455759.8950 -17.8615 -17.6643 SMD 983700 -14.7673 -9.60606 -4.56121 0 -0 35.5065 PRESSURE: 983700 -11518.5 -18.2591 440.198 -18.2591 -10772.8 -245.277 446.225 -237.887 -13312.8 GPRESSURE: 983700 750.86 -170.705 316.855 -122.757 1178.35 -194.88 314.539 -175.003 -991.254 PRESSAVG: 983700 644.832 -33.4823 130.144 -33.4823 686.211 -35.7633 142.824 -25.6621 -1231.98 GPRESSAVG: 983700 652.555 -32.0962 133.008 -38.3637 681.48 -45.5927 139.667 -6.89752 -1237.01 ENERGY: 983700 6357.1965 12255.7596 5131.8681 237.5570 -113437.6080 1350.1396 0.9234 0.0000 35035.2870 -53068.8769 306.9574 -88104.1639 -52883.4315 308.7518 -11868.0167 312.6537 456505.2096 33.0215 32.3425 SMD 983800 -14.7413 -9.60914 -4.37991 0 0 -27.8239 PRESSURE: 983800 -11501.2 -410.49 91.2263 -410.49 -11368.5 -326.923 98.1744 -325.388 -13658.2 GPRESSURE: 983800 734.52 -312.263 -36.3109 -263.098 739.327 -323.516 -136.181 -219.183 -1013.75 PRESSAVG: 983800 578.788 -99.6579 81.059 -99.6579 602.954 -185.346 86.3647 -179.68 -1175.58 GPRESSAVG: 983800 569.865 -95.1824 83.5933 -85.2881 613.982 -171.716 86.5108 -202.763 -1173.02 ENERGY: 983800 6459.6120 12183.9874 5042.4691 256.2511 -113544.0748 1345.4460 0.9198 0.0000 35129.2208 -53126.1687 307.7804 -88255.3895 -52943.6809 308.8024 -12175.9909 153.3659 455284.9859 2.0541 3.6084 SMD 983900 -14.8092 -9.6411 -4.50335 0 -0 14.713 PRESSURE: 983900 -11221.2 -74.7264 -237.72 -74.7264 -11499.4 -415.179 -229.841 -409.54 -13234.1 GPRESSURE: 983900 1238.82 -144.794 -12.7629 -182.222 917.664 -254.231 -211.612 -207.612 -979.991 PRESSAVG: 983900 599.102 -86.1735 155.395 -86.1735 752.279 -27.481 164.854 -22.7659 -1351.13 GPRESSAVG: 983900 607.45 -94.738 151.312 -89.0036 747.6 -27.0087 172.459 -15.7808 -1355.38 ENERGY: 983900 6391.3718 12175.3123 5031.3930 255.9691 -113564.7219 1269.3154 1.9075 0.0000 35251.2473 -53188.2055 308.8495 -88439.4528 -53003.4164 308.7843 -11984.8950 392.1635 454569.1128 0.0828 -0.1102 SMD 984000 -15.3102 -9.44934 -4.38162 0 0 -27.9242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 984000 -12162.2 -153.796 -362.792 -153.796 -11965.7 -120.471 -347.159 -121.392 -13658.1 GPRESSURE: 984000 287.275 -233.427 -160.52 -76.8345 257.593 -53.0739 -134.267 -139.76 -1287.44 PRESSAVG: 984000 590.02 -37.0806 -56.9169 -37.0806 642.985 -74.2745 -44.6612 -75.4286 -1166.37 GPRESSAVG: 984000 575.614 -38.5556 -57.6305 -37.3278 645.826 -77.3149 -37.7842 -69.3425 -1160.51 TIMING: 984000 CPU: 22458, 0.0228685/step Wall: 22458, 0.0228685/step, 31.8634 hours remaining, 176.097656 MB of memory 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 6360.5577 12068.4297 5079.0253 262.1033 -113179.4119 964.7789 2.6137 0.0000 35214.7740 -53227.1294 308.5299 -88441.9034 -53044.0255 308.7638 -12595.3014 -247.5234 455623.8257 22.2125 20.3112 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 -14.4598 -9.90175 -4.20285 0 0 -90.3752 PRESSURE: 984100 -12305.8 -8.59704 3.39439 -8.59704 -11929.1 -159.837 22.8058 -162.736 -13777.6 GPRESSURE: 984100 -89.9799 -89.5782 225.425 85.1397 312.108 -128.072 8.76034 -34.8035 -1577.48 PRESSAVG: 984100 588.468 -24.4757 21.5784 -24.4757 721.76 7.87139 36.6735 4.28257 -1248.05 GPRESSAVG: 984100 589.113 -21.4863 19.8966 -31.9244 719.577 5.9947 31.1359 -6.15088 -1258.47 ENERGY: 984100 6435.8930 12083.6776 5041.8534 251.3186 -113217.9284 1048.8224 2.5228 0.0000 35188.4273 -53165.4133 308.2991 -88353.8405 -52978.4396 308.3695 -12670.8234 -451.7839 455474.3641 20.7273 16.7398 SMD 984200 -13.695 -10.0302 -3.89768 0 0 -196.737 PRESSURE: 984200 -12199.1 -79.6181 -56.927 -79.6181 -11777.2 135.363 -45.986 142.153 -14399.3 GPRESSURE: 984200 37.7715 154.777 -50.7253 9.61136 225.071 33.4685 46.3614 75.0722 -2131.28 PRESSAVG: 984200 585.23 -33.1402 -12.5526 -33.1402 777.578 -151.372 1.17045 -150.922 -1348.35 GPRESSAVG: 984200 585.318 -25.8797 -17.4951 -13.4733 773.708 -142.92 -0.085772 -139.246 -1347.74 ENERGY: 984200 6384.0147 12148.9776 5011.1128 245.2598 -113160.9759 860.9985 2.0714 0.0000 35386.7801 -53121.7609 310.0370 -88508.5410 -52927.8446 309.9402 -12791.8471 -622.8134 455236.1521 4.8202 3.7621 LDB: ============= START OF LOAD BALANCING ============== 22471.3 LDB: ============== END OF LOAD BALANCING =============== 22471.3 SMD 984300 -13.5051 -9.7722 -4.04306 0 0 -146.58 PRESSURE: 984300 -11923.4 169.858 331.066 169.858 -11873.5 222.924 344.771 232.916 -14267.7 GPRESSURE: 984300 28.7763 23.7443 356.546 153.603 130.566 12.6362 404.455 20.1017 -1823.47 PRESSAVG: 984300 493.703 -36.2252 77.4326 -36.2252 715.755 -23.3909 89.2328 -12.7406 -1260.31 GPRESSAVG: 984300 491.511 -31.9172 82.2529 -54.1329 722.506 -32.4801 77.8397 -23.0584 -1255.35 ENERGY: 984300 6557.9750 12063.7264 4974.6144 244.1946 -112827.6408 884.1523 1.9709 0.0000 34977.9824 -53123.0247 306.4553 -88101.0071 -52937.1594 308.2494 -12688.1739 -554.7099 455891.5472 -16.9498 -13.7788 LDB: ============= START OF LOAD BALANCING ============== 22473.5 LDB: TIME 22473.5 LOAD: AVG 1.55622 MAX 1.5974 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27562 LDB: TIME 22473.5 LOAD: AVG 1.55622 MAX 1.5974 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27562 LDB: ============== END OF LOAD BALANCING =============== 22473.5 SMD 984400 -13.7523 -9.72766 -4.59102 0 -0 43.4302 PRESSURE: 984400 -11110.5 135.373 174.861 135.373 -11461.2 -14.2492 185.883 -2.8966 -13205.1 GPRESSURE: 984400 849.677 341.059 157.138 -24.168 860.398 27.5563 127.342 -60.1129 -1201.01 PRESSAVG: 984400 537.702 -49.1067 35.0882 -49.1067 640.106 1.36552 48.7625 12.664 -1221.85 GPRESSAVG: 984400 548.044 -53.1257 37.8256 -48.9008 639.024 -7.09004 41.2267 20.247 -1223.47 ENERGY: 984400 6395.7335 12213.5535 4985.9491 238.6584 -113198.8192 1037.9535 2.0178 0.0000 35204.2584 -53120.6950 308.4378 -88324.9534 -52929.4625 307.8489 -11925.6073 169.6886 454542.0906 -14.6817 -12.1353 SMD 984500 -14.1458 -9.48375 -4.90317 0 -0 151.522 PRESSURE: 984500 -11561.5 -142.022 524.496 -142.022 -12019.6 46.6754 533.843 55.7768 -13704.7 GPRESSURE: 984500 663.904 -188.445 314.041 -95.9836 452.003 108.939 381.433 95.803 -1600.83 PRESSAVG: 984500 662.947 -60.3768 82.4585 -60.3768 632.111 -23.3748 90.8248 -12.3981 -1276.74 GPRESSAVG: 984500 660.103 -74.3159 82.8732 -46.853 618.876 -25.886 106.814 -14.7821 -1269.64 ENERGY: 984500 6458.2120 12035.5542 5070.5149 254.3015 -112935.6717 877.2983 1.8416 0.0000 35189.2984 -53048.6507 308.3067 -88237.9491 -52859.7081 309.4373 -12428.5965 -161.6421 455457.2662 6.1061 3.1116 SMD 984600 -14.0014 -9.50702 -4.61671 0 -0 51.6623 PRESSURE: 984600 -12307.5 -343.402 320.195 -343.402 -12293.7 85.1102 330.428 110.26 -13991.5 GPRESSURE: 984600 265.792 -223.205 300.659 -170.436 328.937 -117.02 18.571 14.9048 -1596.02 PRESSAVG: 984600 628.211 -71.73 68.1394 -71.73 603.905 39.0498 76.2433 57.653 -1247.9 GPRESSAVG: 984600 630.332 -70.7708 72.2566 -82.8716 611.241 42.7596 76.755 62.4974 -1249.99 ENERGY: 984600 6485.1623 12123.1298 5037.8343 258.3750 -113534.8099 1296.3325 2.2675 0.0000 35322.1081 -53009.6004 309.4703 -88331.7084 -52824.9034 309.4831 -12864.2020 -333.7626 453373.4863 -5.2601 -2.8064 SMD 984700 -13.764 -9.57692 -3.73063 0 0 -256.505 PRESSURE: 984700 -11108.5 -8.73282 -4.18736 -8.73282 -11089.6 -60.1026 8.52817 -38.6349 -12985.6 GPRESSURE: 984700 1139.35 46.6221 -27.2865 192.671 1113.4 -140.501 -18.0099 -152.138 -1036.44 PRESSAVG: 984700 587.927 -53.9102 118.425 -53.9102 726.132 -25.6944 132.644 0.574413 -1333.19 GPRESSAVG: 984700 591.821 -46.1046 114.166 -58.3505 724.895 -20.5389 134.412 -13.038 -1342.27 ENERGY: 984700 6336.4636 12179.2976 5064.4161 258.5820 -112971.2718 930.5520 2.1015 0.0000 35174.3815 -53025.4775 308.1761 -88199.8590 -52836.4530 309.1639 -11727.9100 405.4361 453774.3440 -6.3779 -8.5169 SMD 984800 -13.7665 -9.253 -3.86011 0 0 -211.873 PRESSURE: 984800 -11884.4 -69.8433 -129.995 -69.8433 -11384.3 72.0587 -119.726 93.3921 -13085.4 GPRESSURE: 984800 367.617 3.43275 90.543 -111.273 782.678 -71.6177 5.22403 -94.0945 -1225.38 PRESSAVG: 984800 525.747 -108.624 73.4568 -108.624 729.242 2.92268 84.8589 23.8097 -1288.46 GPRESSAVG: 984800 515.897 -102.073 75.1783 -108.739 729.119 -0.255279 85.0732 29.9806 -1284.7 ENERGY: 984800 6421.9523 12234.7015 5046.4746 259.6350 -113243.4418 1116.6820 2.4645 0.0000 35161.4026 -53000.1293 308.0623 -88161.5319 -52810.0281 308.9939 -12118.0301 -25.0270 454102.0304 -11.1557 -13.2268 SMD 984900 -14.2233 -9.78214 -4.53505 0 -0 22.2506 PRESSURE: 984900 -11469.2 -192.384 357.207 -192.384 -11509.7 192.45 363.05 209.031 -13464.6 GPRESSURE: 984900 971.228 -47.4933 335.021 -73.8466 958.851 -162.079 305.18 -266.618 -1343.18 PRESSAVG: 984900 580.902 -25.9494 82.8241 -25.9494 747.576 19.7095 90.1497 41.5151 -1403.72 GPRESSAVG: 984900 586.707 -42.5841 78.5573 -31.036 750.317 17.1105 94.7358 42.6282 -1396.51 ENERGY: 984900 6493.1362 12068.8255 5057.4927 266.5480 -113175.2319 1025.1970 1.5181 0.0000 35246.8618 -53015.6525 308.8111 -88262.5143 -52833.7983 308.6332 -12147.8313 195.6314 454168.3419 -25.0810 -19.8293 SMD 985000 -14.9727 -9.42171 -5.0546 0 -0 202.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 985000 -11194.3 -46.2593 -35.4251 -46.2593 -11150.9 -245.496 -41.0491 -229.829 -13436.7 GPRESSURE: 985000 949.337 102.803 22.5855 79.565 1124.51 -228.392 190.718 -133.126 -1323.36 PRESSAVG: 985000 577.495 -76.7598 97.4423 -76.7598 777.161 -93.5714 95.5723 -77.5998 -1279.89 GPRESSAVG: 985000 584.554 -72.5741 97.1782 -57.6784 761.348 -87.8381 95.4048 -73.7258 -1285.38 TIMING: 985000 CPU: 22480.8, 0.0228375/step Wall: 22480.8, 0.0228375/step, 31.8139 hours remaining, 176.097656 MB of memory 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 6355.7640 12297.5964 5048.6200 241.9499 -113308.4236 1072.5381 2.7664 0.0000 35290.7510 -52998.4378 309.1956 -88289.1888 -52816.8473 309.0627 -11927.2765 250.1616 453608.9688 24.9222 20.1738 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 -14.4085 -8.95263 -4.92551 0 -0 157.201 PRESSURE: 985100 -12464.2 -211.255 103.507 -211.255 -11081.2 -89.5008 102.369 -77.9419 -14038.6 GPRESSURE: 985100 336.741 -48.9966 145.709 -177.963 1074.02 -154.498 189.67 117.962 -1576.38 PRESSAVG: 985100 603.371 -177.404 110.64 -177.404 709.769 -94.7638 107.552 -83.3316 -1294.16 GPRESSAVG: 985100 597.843 -186.061 126.067 -184.94 726.66 -101.833 95.5348 -81.2497 -1291.22 ENERGY: 985100 6383.0004 12244.2307 5055.7670 256.4494 -113375.1912 1141.9688 1.8612 0.0000 35312.2147 -52979.6991 309.3837 -88291.9137 -52797.7283 310.1234 -12527.9889 -55.2070 454964.4470 6.3249 11.0935 SMD 985200 -14.1281 -9.12954 -4.23558 0 0 -82.8264 PRESSURE: 985200 -12312.8 -335.608 71.7481 -335.608 -11578.6 49.3238 86.2695 57.6754 -14100.5 GPRESSURE: 985200 317.627 -66.287 -6.62902 -145.427 680.267 -102.462 130.224 93.2764 -1668.23 PRESSAVG: 985200 415.009 -101.382 120.13 -101.382 913.884 -70.6007 125.67 -58.9947 -1246.87 GPRESSAVG: 985200 416.146 -91.4049 106.317 -106.13 912.16 -70.8372 141.917 -58.7446 -1237.39 ENERGY: 985200 6399.4832 12154.8061 5058.5088 251.2954 -113171.5744 1059.1826 2.9157 0.0000 35150.0829 -53095.2997 307.9632 -88245.3825 -52910.8349 309.2244 -12663.9777 -223.4455 456027.1098 27.3415 30.3045 SMD 985300 -14.1563 -9.06467 -3.81494 0 0 -229.301 PRESSURE: 985300 -11703.3 -58.4131 -75.8802 -58.4131 -11982 -420.722 -65.0505 -417.853 -13477.9 GPRESSURE: 985300 368.304 -70.3954 -93.4517 -259.53 659.908 -333.176 120.769 -294.277 -1214.37 PRESSAVG: 985300 591.879 -156.125 63.1369 -156.125 743.679 -187.873 77.3122 -183.193 -1316.05 GPRESSAVG: 985300 585.042 -160.214 67.5733 -158.036 737.053 -186.098 67.1145 -180.249 -1329.92 ENERGY: 985300 6376.1862 12167.7481 5070.3435 250.8924 -113342.9089 1264.6967 2.4077 0.0000 35017.3820 -53193.2522 306.8005 -88210.6342 -53006.2706 308.0113 -12387.7207 -62.0514 456020.4468 6.5026 -2.6068 SMD 985400 -14.4756 -8.81113 -3.70466 0 0 -267.959 PRESSURE: 985400 -11330.5 38.7082 307.783 38.7082 -12133.3 -310.163 319.954 -311.812 -12796.9 GPRESSURE: 985400 664.188 20.5937 70.0136 -109.867 323.46 -165.181 323.548 -250.956 -1020.72 PRESSAVG: 985400 467.602 -131.526 150.777 -131.526 810.567 -188.913 162.28 -189.66 -1154.01 GPRESSAVG: 985400 470.058 -125.109 141.205 -140.73 815.087 -182.283 163.116 -192.034 -1160.39 ENERGY: 985400 6343.7077 12325.5024 5099.3550 242.5050 -113252.1443 1063.1955 1.3634 0.0000 35076.2316 -53100.2836 307.3161 -88176.5152 -52915.9547 307.6989 -12086.8805 -11.0245 455597.8390 41.3878 41.5839 SMD 985500 -14.2929 -9.62077 -3.8748 0 0 -209.201 PRESSURE: 985500 -10814.4 -398.571 291.187 -398.571 -11477 -238.074 303.243 -229.8 -13026.5 GPRESSURE: 985500 742.42 -372.795 238.43 -281.194 878.805 -240.795 261.622 -256.096 -1051.43 PRESSAVG: 985500 579.3 -75.0256 90.6945 -75.0256 631.187 -80.3752 101.245 -78.0005 -1252.51 GPRESSAVG: 985500 575.93 -68.3267 90.08 -53.4214 630.599 -82.5811 101.297 -84.9148 -1245.28 ENERGY: 985500 6351.2654 12251.1135 5042.4303 252.3229 -113238.5389 935.6466 1.7901 0.0000 35168.1393 -53235.8308 308.1214 -88403.9701 -53046.0740 308.5313 -11772.6425 189.9301 454993.6074 -14.0082 -12.9183 SMD 985600 -14.4784 -9.75005 -4.26814 0 0 -72.9037 PRESSURE: 985600 -11430.6 -341.928 192.945 -341.928 -11815.1 44.1991 197.815 47.3872 -13650.7 GPRESSURE: 985600 457.136 -180.771 93.0839 -221.379 739.657 -56.8412 151.581 -140.042 -1659.17 PRESSAVG: 985600 718.322 -82.157 173.446 -82.157 691.078 -59.7243 182.201 -53.1986 -1363.3 GPRESSAVG: 985600 715.361 -94.166 178.099 -83.5269 696.481 -62.3145 179.641 -60.7816 -1357.81 ENERGY: 985600 6494.2877 12344.9782 5075.8039 238.1841 -113192.5357 956.7570 1.3178 0.0000 34882.3027 -53198.9042 305.6170 -88081.2069 -53014.4349 308.0335 -12298.7872 -154.1246 455437.0544 15.3664 18.0119 SMD 985700 -14.4915 -9.30614 -4.45648 0 0 -7.82427 PRESSURE: 985700 -11537.5 -159.19 323.431 -159.19 -12022.4 142.709 327.747 146.66 -14144.4 GPRESSURE: 985700 566.386 -38.5824 309.726 104.842 250.737 24.6104 236.445 145.144 -1805.56 PRESSAVG: 985700 619.057 -93.2762 182.291 -93.2762 721.069 -54.1288 187.777 -51.0879 -1365.96 GPRESSAVG: 985700 627.191 -80.6747 189.123 -104.762 716.585 -54.6751 185.823 -40.7468 -1367.9 ENERGY: 985700 6413.1430 12243.1593 5018.5732 228.3115 -113269.8290 978.0258 1.3994 0.0000 35193.9500 -53193.2668 308.3475 -88387.2169 -53000.9487 308.7670 -12568.1189 -329.4780 454610.6497 -8.6118 -8.0419 SMD 985800 -14.6795 -9.56067 -4.53394 0 -0 18.7401 PRESSURE: 985800 -11616.9 -342.776 106.454 -342.776 -11188.3 -236.677 113.737 -237.445 -13350.6 GPRESSURE: 985800 680.792 -241.296 143.049 -167.01 902.352 -165.924 49.9209 -350.16 -1052.29 PRESSAVG: 985800 717.393 -72.8158 43.7053 -72.8158 743.172 28.3859 48.8931 29.9952 -1409.18 GPRESSAVG: 985800 717.961 -76.4976 37.4163 -69.3155 738.407 33.7535 49.3149 28.8313 -1403.53 ENERGY: 985800 6410.8116 12160.0692 5026.0702 249.2821 -113213.0137 1044.0350 0.6809 0.0000 35122.7876 -53199.2771 307.7240 -88322.0648 -53013.0699 308.6331 -12051.9181 176.9512 454004.6240 17.1275 17.6127 SMD 985900 -14.5761 -9.13251 -3.90163 0 0 -201.271 PRESSURE: 985900 -11290.6 94.904 -461.558 94.904 -11876.8 -272.302 -450.412 -271.699 -14440.9 GPRESSURE: 985900 812.102 127.82 -224.011 192.625 584.528 -2.98038 -177.43 -71.6449 -2024.11 PRESSAVG: 985900 625.287 -56.1496 39.298 -56.1496 754.483 -82.7882 48.6012 -84.2484 -1391.49 GPRESSAVG: 985900 621.204 -61.2155 45.7563 -57.9402 753.476 -74.0146 44.3239 -89.3787 -1396.35 ENERGY: 985900 6383.2279 12216.0676 5027.7370 250.7931 -113213.7182 1054.4994 0.6442 0.0000 35048.9354 -53231.8137 307.0770 -88280.7491 -53034.7756 308.2690 -12536.0641 -209.1599 454660.1649 -3.9081 -7.2221 SMD 986000 -14.2528 -9.31286 -3.61367 0 0 -301.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 986000 -12010.8 -33.3088 258.461 -33.3088 -12001.7 39.4653 272.348 38.8548 -13712.1 GPRESSURE: 986000 277.306 -103.995 134.667 -94.368 351.35 0.851203 244.901 -14.3692 -1598.75 PRESSAVG: 986000 589.306 -138.28 177.964 -138.28 688.859 58.7303 189.193 59.2692 -1333.29 GPRESSAVG: 986000 588.235 -146.048 175.725 -139.768 693.974 49.9889 191.37 60.3715 -1339.5 TIMING: 986000 CPU: 22503.6, 0.0227736/step Wall: 22503.6, 0.0227736/step, 31.7186 hours remaining, 176.097656 MB of memory 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 6465.0564 12009.6203 5057.0855 240.6649 -113466.8335 1160.0171 1.1234 0.0000 35201.1515 -53332.1144 308.4106 -88533.2659 -53146.5272 308.9456 -12574.8290 -323.3658 454869.5853 -18.3756 -19.0957 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 -14.106 -9.506 -4.29371 0 0 -65.759 PRESSURE: 986100 -10961.8 387.764 146.504 387.764 -11463.6 268.717 156.361 263.897 -13912.1 GPRESSURE: 986100 1098.06 47.5442 29.4991 -58.5563 403.291 145.93 173.232 229.606 -1758.39 PRESSAVG: 986100 581.77 -64.4632 175.633 -64.4632 633.053 148.598 188.148 145.598 -1196.81 GPRESSAVG: 986100 586.371 -65.2021 172.131 -62.5599 626.179 140.461 188.999 148.999 -1195.51 ENERGY: 986100 6425.4824 12193.8955 5034.5455 244.2944 -113362.7089 1038.1130 1.6156 0.0000 35088.1571 -53336.6054 307.4206 -88424.7625 -53150.4528 307.8894 -12112.4894 -85.6813 454999.6017 6.0047 5.6813 SMD 986200 -14.1138 -9.30901 -5.00471 0 -0 180.891 PRESSURE: 986200 -11727.4 228.226 73.5742 228.226 -11331.8 55.3863 79.7462 56.1981 -13441.8 GPRESSURE: 986200 652.092 -48.6816 80.1333 121.002 941.55 98.8017 107.904 183.578 -1141.34 PRESSAVG: 986200 685.784 -18.3348 91.6959 -18.3348 707.379 15.72 99.1819 11.8075 -1348.5 GPRESSAVG: 986200 685.003 -10.3815 94.9178 -18.8891 703.444 15.5441 99.5387 16.9834 -1341.88 ENERGY: 986200 6358.0920 12234.2361 5052.2366 242.8873 -113768.5323 1334.3823 1.6346 0.0000 35186.6121 -53358.4513 308.2832 -88545.0634 -53167.6471 308.5208 -12167.0080 150.7685 454319.6514 14.8886 15.5231 SMD 986300 -14.2487 -9.16326 -4.76041 0 -0 95.6745 PRESSURE: 986300 -11567 54.6047 -31.7739 54.6047 -10928.8 176.938 -24.9007 171.538 -13101 GPRESSURE: 986300 756.076 83.4316 -52.7452 40.3272 1185.59 206.439 160.72 145.493 -1073.29 PRESSAVG: 986300 545.534 -42.0291 112.373 -42.0291 784.582 65.6393 120.109 66.0993 -1353.12 GPRESSAVG: 986300 544.319 -42.9335 119.848 -42.8192 798.15 64.8654 118.502 74.6379 -1357.17 ENERGY: 986300 6432.0437 12044.2465 5048.4963 277.0113 -113369.5894 1212.6406 1.3519 0.0000 35009.2016 -53344.5976 306.7289 -88353.7991 -53154.1508 308.0367 -11865.5856 289.4558 453622.0338 -7.6679 -4.8989 SMD 986400 -14.5477 -9.18933 -4.14193 0 0 -119.529 PRESSURE: 986400 -11716 -23.8857 120.594 -23.8857 -11302.7 121.76 129.459 118.029 -13105.7 GPRESSURE: 986400 600.914 -90.6633 75.4392 96.5536 1038.16 26.6837 123.624 237.355 -1174.11 PRESSAVG: 986400 586.192 5.5235 200.052 5.5235 805.343 88.8495 207.543 82.4396 -1359.22 GPRESSAVG: 986400 584.371 3.43295 191.595 12.8549 802.301 86.2591 210.597 60.6219 -1364.25 ENERGY: 986400 6371.3556 12186.1799 5015.5171 241.8520 -113427.6871 986.3392 1.9580 0.0000 35281.7859 -53342.6994 309.1171 -88624.4854 -53158.5991 308.8166 -12041.4579 154.9901 454710.4006 10.7727 7.4750 SMD 986500 -15.0583 -9.16126 -3.75417 0 0 -254.583 PRESSURE: 986500 -11697 60.8821 51.691 60.8821 -11488.2 225.356 58.8558 219.859 -13607.9 GPRESSURE: 986500 538.519 95.1357 -58.3804 77.7737 854.9 213.172 -6.03205 278.279 -1357.06 PRESSAVG: 986500 593.843 -11.4834 160.4 -11.4834 639.704 81.784 167.658 79.1722 -1297.76 GPRESSAVG: 986500 588.022 -27.7431 156.528 -7.7202 645.559 98.0595 172.003 75.5483 -1286.89 ENERGY: 986500 6409.2427 12174.9644 5028.3770 230.1170 -113534.0692 1100.8781 2.6809 0.0000 35132.9831 -53454.8260 307.8133 -88587.8091 -53271.0960 308.2796 -12264.3519 12.1204 453561.3794 -21.4030 -17.7710 SMD 986600 -14.884 -9.15261 -4.06593 0 0 -146.626 PRESSURE: 986600 -11612.2 285.542 259.611 285.542 -10977.4 426.386 259.958 423.252 -13340.9 GPRESSURE: 986600 425.004 147.885 47.9676 224.809 1059.91 217.816 129.813 324.891 -1226.73 PRESSAVG: 986600 553.488 -23.4488 114.864 -23.4488 870.029 24.1041 121.23 20.3348 -1347.52 GPRESSAVG: 986600 562.784 -4.7908 121.246 -30.309 865.319 21.4553 105.308 23.4502 -1349.04 ENERGY: 986600 6378.7936 12184.6353 5087.6636 241.0877 -113526.5133 1160.5843 1.1480 0.0000 35062.7587 -53409.8422 307.1981 -88472.6009 -53227.4563 308.1766 -11976.8739 86.0628 452988.2021 25.3335 26.3557 SMD 986700 -13.8963 -9.28054 -4.52105 0 -0 11.135 PRESSURE: 986700 -12362.9 -215.358 516.884 -215.358 -11743.5 94.9899 514.608 101.758 -13569.1 GPRESSURE: 986700 28.8399 -89.6603 210.962 -210.622 446.864 -121.609 258.386 15.6176 -1590.49 PRESSAVG: 986700 467.147 3.65902 87.3956 3.65902 781.498 -59.5508 88.4359 -59.0161 -1224.77 GPRESSAVG: 986700 476.077 -1.46005 72.2064 14.7699 784.697 -64.338 103.64 -53.4522 -1230.34 ENERGY: 986700 6382.7193 12404.4018 5037.4274 227.1217 -113338.7502 900.1719 0.4611 0.0000 34988.6920 -53397.7550 306.5492 -88386.4470 -53214.5651 308.1825 -12558.4673 -371.5947 454811.8961 7.9584 10.1441 SMD 986800 -13.3568 -9.30103 -4.78469 0 -0 102.374 PRESSURE: 986800 -12040 -74.0898 928.462 -74.0898 -11093.5 -15.7686 916.389 -14.8773 -13095.5 GPRESSURE: 986800 414.333 81.063 571.379 14.8233 1243.78 -155.855 567.095 -88.7385 -979.844 PRESSAVG: 986800 439.503 8.9107 192.851 8.9107 830.242 -54.9161 183.491 -52.3039 -1276.04 GPRESSAVG: 986800 435.254 15.4088 198.566 -4.51164 834.015 -54.4062 177.551 -43.4114 -1277.31 ENERGY: 986800 6312.5441 12173.1062 5070.4064 249.5255 -113323.6554 1122.0230 1.4133 0.0000 35039.5030 -53355.1338 306.9943 -88394.6368 -53169.7165 307.6993 -12076.3183 226.0907 454798.9213 -2.0993 -2.6788 SMD 986900 -13.4048 -8.98389 -4.44092 0 0 -17.3983 PRESSURE: 986900 -12371.1 -243.387 793.837 -243.387 -11632.3 121.633 784.597 116.916 -13261.5 GPRESSURE: 986900 139.442 124.19 415.487 -25.7716 666.415 -239.741 520.894 -24.3865 -1212.37 PRESSAVG: 986900 493.021 53.8956 236.56 53.8956 799.619 -39.3834 225.22 -42.6502 -1282.08 GPRESSAVG: 986900 489.197 60.4093 253.418 54.4876 792.472 -42.8997 218.099 -43.5876 -1278.4 ENERGY: 986900 6281.5633 12144.9619 4984.4484 260.3387 -113396.1981 1140.9231 1.2832 0.0000 35207.0585 -53375.6210 308.4623 -88582.6795 -53187.9805 308.6044 -12421.6474 -135.5031 455718.4761 3.5201 1.0899 SMD 987000 -13.8406 -9.33305 -4.26007 0 0 -80.5716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 987000 -11928 -323.052 423.003 -323.052 -10879.3 258.663 418.094 258.956 -13211.3 GPRESSURE: 987000 907.622 -286.977 303.486 -313.917 1377.86 215.498 278.975 -47.5386 -936.374 PRESSAVG: 987000 437.49 -153.439 304.209 -153.439 868.528 -52.2833 299.043 -54.8916 -1306.8 GPRESSAVG: 987000 437.371 -159.544 293.688 -150.262 865.304 -52.1567 307.787 -64.1426 -1301.38 TIMING: 987000 CPU: 22526.3, 0.0227428/step Wall: 22526.3, 0.0227428/step, 31.6694 hours remaining, 176.097656 MB of memory 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 6424.9023 12217.0657 4984.6796 255.0514 -113566.4062 1406.8175 0.6524 0.0000 35115.3200 -53161.9174 307.6586 -88277.2373 -52990.1368 308.5573 -12006.2007 449.7026 454798.1453 -0.2620 0.4329 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 -14.5818 -8.98155 -4.30449 0 0 -65.4881 PRESSURE: 987100 -12138.1 24.9368 178.909 24.9368 -11700.4 -524.189 176.561 -518.532 -13594.4 GPRESSURE: 987100 396.15 -60.0659 215.177 16.6955 635.918 -253.608 162.958 -181.37 -1384.45 PRESSAVG: 987100 476.086 -50.3435 183.183 -50.3435 845.297 -155.244 179.311 -153.786 -1363.18 GPRESSAVG: 987100 471.726 -56.4876 179.493 -50.9584 850.445 -146.351 181.261 -148.573 -1370.95 ENERGY: 987100 6384.7904 12302.3706 5003.9254 274.5826 -113198.9886 876.3343 0.7478 0.0000 35131.9690 -53224.2685 307.8045 -88356.2375 -53034.5464 308.8929 -12477.6441 -117.4595 456100.9370 -13.9324 -16.2581 SMD 987200 -14.6544 -9.08585 -4.21431 0 0 -97.1633 PRESSURE: 987200 -11459.2 19.4152 210.259 19.4152 -11516.7 -167.344 212.587 -173.051 -13701.1 GPRESSURE: 987200 877.933 77.5018 148.966 -158.351 790.059 -250.363 295.799 -80.9433 -1404.07 PRESSAVG: 987200 507.721 -98.9615 245.011 -98.9615 825.076 -86.1349 243.588 -87.392 -1345.5 GPRESSAVG: 987200 499.026 -97.5854 244.635 -100.695 813.313 -88.3328 241.613 -93.9425 -1340.99 ENERGY: 987200 6437.0206 12239.3555 5045.7362 258.2688 -113267.3266 982.8212 1.1936 0.0000 35068.2695 -53234.6611 307.2464 -88302.9306 -53048.6896 308.8229 -12225.6533 87.9748 456659.8261 -4.2348 -9.5503 SMD 987300 -14.5778 -9.30504 -4.01172 0 0 -167.888 PRESSURE: 987300 -11608.3 -613.519 107.655 -613.519 -10839.3 -323.987 108.839 -336.336 -13611.9 GPRESSURE: 987300 656.747 -581.534 144.246 -419.375 992.013 -294.625 155.874 -154.055 -1224.23 PRESSAVG: 987300 495.491 -164.044 116.296 -164.044 839.883 -136.555 117.677 -147.093 -1338.3 GPRESSAVG: 987300 505.362 -155.98 113.913 -161.87 846.425 -135.102 116.715 -146.24 -1339.1 ENERGY: 987300 6428.6627 12191.2433 4999.4004 249.1157 -113412.0190 1209.0385 3.0699 0.0000 35066.7656 -53264.7231 307.2332 -88331.4887 -53079.7779 308.3637 -12019.8296 141.5109 457002.1990 -0.9738 4.2284 SMD 987400 -14.9619 -9.36877 -4.40427 0 0 -31.8669 PRESSURE: 987400 -11890.8 -206.425 577.608 -206.425 -11423.2 -111.113 572.156 -115.539 -13518.9 GPRESSURE: 987400 343.454 -160.79 419.626 -63.0849 561.56 -174.516 243.659 65.1959 -1306.84 PRESSAVG: 987400 502.749 -187.197 181.689 -187.197 876.885 -82.5606 178.084 -91.9779 -1392.77 GPRESSAVG: 987400 507.116 -194.333 187.834 -184.488 879.467 -87.101 179.154 -89.8538 -1393.45 ENERGY: 987400 6363.2234 12370.3508 4950.7921 239.7882 -113827.0071 1436.1535 2.2622 0.0000 35240.8814 -53223.5555 308.7587 -88464.4369 -53040.2974 308.1694 -12277.6386 -133.9410 455796.0780 -4.3793 -2.2905 SMD 987500 -14.6925 -9.23023 -4.66009 0 -0 56.6554 PRESSURE: 987500 -11738.7 -229.164 194.261 -229.164 -11049 -34.4564 181.99 -36.7826 -13556.3 GPRESSURE: 987500 516.565 37.0741 -119.076 -4.49409 1057.6 -124.513 15.1526 -40.786 -1179.47 PRESSAVG: 987500 471.409 -170.355 150.031 -170.355 852.432 -52.7562 143.757 -59.1525 -1312.92 GPRESSAVG: 987500 467.219 -160.762 147.211 -179.273 852.61 -50.272 139.24 -53.5311 -1309.3 ENERGY: 987500 6370.1908 12134.1083 5044.0595 266.5210 -113645.8648 1362.1099 3.5723 0.0000 35214.4050 -53250.8981 308.5267 -88465.3031 -53064.6600 308.9748 -12114.7058 131.5666 456172.7528 3.6393 3.5094 SMD 987600 -14.6161 -9.73014 -4.49643 0 0 -0.546865 PRESSURE: 987600 -12149 -38.0179 204.625 -38.0179 -11585.6 100.754 194.897 95.0977 -13596.9 GPRESSURE: 987600 139.972 -145.036 -143.022 120.804 648.643 -25.4169 60.9007 -80.0279 -1396.2 PRESSAVG: 987600 518.24 -115.419 166.601 -115.419 755.487 -96.0346 157.154 -102.363 -1309.33 GPRESSAVG: 987600 518.899 -119.534 170.388 -109.37 760.548 -95.0553 159.38 -114.467 -1318.39 ENERGY: 987600 6384.5913 12265.0921 5044.5900 272.3827 -113339.7324 1168.9306 2.6609 0.0000 34986.7546 -53214.7302 306.5322 -88201.4848 -53034.2258 308.2075 -12443.8023 -202.5280 455965.6343 -11.8670 -12.9817 SMD 987700 -15.1769 -9.44136 -4.18054 0 0 -110.633 PRESSURE: 987700 -12000.2 23.0768 60.6185 23.0768 -11463.4 136.797 58.2758 141.09 -13964.5 GPRESSURE: 987700 434.888 46.491 -25.4154 -45.8367 841.332 374.439 -41.8233 82.0881 -1656.48 PRESSAVG: 987700 443.349 -75.964 138.584 -75.964 822.948 -90.9592 132.306 -89.9852 -1323.26 GPRESSAVG: 987700 451.765 -83.5662 148.479 -74.5812 820.793 -94.1017 131.757 -75.7447 -1324.86 ENERGY: 987700 6401.6258 12188.6254 5015.5765 240.0572 -113749.7848 1313.9895 1.7541 0.0000 35356.4413 -53231.7150 309.7711 -88588.1562 -53043.6026 308.1448 -12476.0547 -126.7519 456610.1251 -18.9889 -17.4332 SMD 987800 -15.0784 -9.34101 -3.92744 0 0 -198.904 PRESSURE: 987800 -12521.5 -19.8843 246.22 -19.8843 -11490.5 12.9206 243.179 15.4993 -14324.1 GPRESSURE: 987800 -23.6481 -150.755 302.123 -324.518 613.526 27.1138 153.054 148.543 -1980.79 PRESSAVG: 987800 562.622 -101.9 62.9146 -101.9 901.894 -77.4254 61.0787 -74.2345 -1364.81 GPRESSAVG: 987800 549.471 -106.213 54.4144 -108.406 891.632 -78.2484 57.4849 -72.6864 -1359.52 ENERGY: 987800 6393.9523 12201.2508 4995.3252 255.6740 -113571.6748 1130.2676 2.8476 0.0000 35343.5443 -53248.8131 309.6582 -88592.3574 -53054.4592 309.3024 -12778.6891 -463.6372 456275.5656 33.2362 27.1955 SMD 987900 -15.0296 -9.64481 -3.77179 0 0 -253.323 PRESSURE: 987900 -11237 -203.79 390.755 -203.79 -11162.1 -187.044 392.861 -177.957 -13567.7 GPRESSURE: 987900 1008.61 -174.757 423.69 -261.495 728.248 -211.856 483.88 -23.3356 -1191.08 PRESSAVG: 987900 470.265 -86.9436 128.065 -86.9436 801.213 -27.4486 126.114 -21.8579 -1325.73 GPRESSAVG: 987900 468.759 -76.8071 133.103 -96.0739 805.518 -26.0476 124.707 -17.3258 -1327.89 ENERGY: 987900 6337.1702 12340.7260 5063.1702 263.3329 -113671.1575 1240.7246 2.1501 0.0000 35069.2310 -53354.6526 307.2548 -88423.8836 -53165.8669 308.8331 -11988.9366 181.9288 456245.7010 -18.0837 -17.8703 SMD 988000 -15.2332 -9.45118 -4.21942 0 0 -98.1675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 988000 -11557.3 -91.6108 368.842 -91.6108 -10936.4 -303 361.801 -292.011 -13400 GPRESSURE: 988000 773.731 61.0879 230.115 -40.299 946.391 -382.799 333.514 -388.182 -1241.54 PRESSAVG: 988000 518.528 -108.058 254.866 -108.058 813.047 -154.181 252.925 -145.332 -1333.03 GPRESSAVG: 988000 523.446 -108.844 249.9 -96.2499 824.49 -157.799 259.494 -145.896 -1334.36 TIMING: 988000 CPU: 22549.1, 0.0228127/step Wall: 22549.1, 0.0228127/step, 31.7603 hours remaining, 176.097656 MB of memory 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 6340.6798 12168.4309 5035.5279 231.5533 -113436.1626 1127.8809 1.8684 0.0000 35246.0637 -53284.1577 308.8041 -88530.2213 -53097.7509 308.6283 -11964.5583 159.5272 455623.5128 -0.4848 4.5248 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 -15.111 -9.60645 -4.85768 0 -0 123.213 PRESSURE: 988100 -12095.1 -279.354 40.97 -279.354 -11133.4 -152.529 28.6592 -139.455 -13404.9 GPRESSURE: 988100 295.741 -176.998 -230.279 -177.722 1099.35 -54.1096 -56.6881 -156.119 -1220.2 PRESSAVG: 988100 527.747 -129.377 200.737 -129.377 901.31 -109.166 190.459 -97.0109 -1371.48 GPRESSAVG: 988100 534.848 -134.393 194.989 -127.559 897.047 -98.7697 193.439 -98.6656 -1372.59 ENERGY: 988100 6438.5094 12166.3523 5024.3783 241.2869 -113800.3102 1492.2594 1.3754 0.0000 35115.7572 -53320.3912 307.6624 -88436.1484 -53140.2431 309.0027 -12211.1284 58.2943 455008.6741 19.1910 19.7689 SMD 988200 -14.7737 -9.45612 -4.68521 0 -0 62.9504 PRESSURE: 988200 -11997.5 -373.044 -65.5688 -373.044 -11906.2 -235.645 -75.1328 -224.21 -13517.5 GPRESSURE: 988200 525.923 -199.814 -0.385112 -309.209 544.19 21.782 -10.1478 -103.824 -1550.04 PRESSAVG: 988200 566.338 -125.108 107.595 -125.108 834.849 -61.3239 94.7025 -47.5837 -1371.46 GPRESSAVG: 988200 559.533 -110.76 118.009 -140.561 836.163 -54.0036 89.4606 -62.4144 -1371.35 ENERGY: 988200 6384.9870 12042.7693 5008.0930 237.0691 -113220.4334 926.7561 1.5670 0.0000 35301.2757 -53317.9164 309.2878 -88619.1920 -53127.6142 308.3891 -12473.7364 -159.9755 456072.5879 9.9104 8.1149 LDB: ============= START OF LOAD BALANCING ============== 22562.4 LDB: ============== END OF LOAD BALANCING =============== 22562.4 SMD 988300 -14.6558 -9.47343 -4.06857 0 0 -151.615 PRESSURE: 988300 -11233 -43.449 329.432 -43.449 -11015.2 -374.144 328.528 -363.421 -12910 GPRESSURE: 988300 885.083 72.3394 363.918 -139.853 1079.05 -66.2606 337.053 -163.867 -1168.94 PRESSAVG: 988300 578.394 -152.363 136.517 -152.363 783.114 -61.7459 129.873 -50.9762 -1340.16 GPRESSAVG: 988300 574.177 -170.148 132.774 -144.905 780.622 -68.405 137.167 -42.5106 -1335.76 ENERGY: 988300 6330.2513 12261.6109 5041.3029 246.2254 -113633.7280 1221.2148 2.0106 0.0000 35128.2884 -53402.8238 307.7722 -88531.1122 -53214.2484 308.1816 -11719.3925 265.0639 455376.1960 7.1169 6.3451 LDB: ============= START OF LOAD BALANCING ============== 22564.7 LDB: TIME 22564.7 LOAD: AVG 1.55781 MAX 1.61507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27831 LDB: TIME 22564.7 LOAD: AVG 1.55781 MAX 1.61507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27831 LDB: ============== END OF LOAD BALANCING =============== 22564.7 SMD 988400 -14.6406 -9.51732 -3.80549 0 0 -243.354 PRESSURE: 988400 -11817.4 463.463 -76.279 463.463 -11805.9 -397.404 -78.3717 -395.73 -13036.3 GPRESSURE: 988400 154.753 307.481 -33.7867 425.162 591.388 -299.179 118.126 -461.141 -1130.78 PRESSAVG: 988400 460.55 -44.4886 100.941 -44.4886 743.683 -76.6823 101.207 -71.253 -1164.24 GPRESSAVG: 988400 466.064 -45.8836 95.5012 -33.6198 740.702 -79.8838 98.3948 -71.8135 -1166.43 ENERGY: 988400 6332.9577 12155.8228 4998.4201 243.2520 -113514.6645 1183.3142 0.8667 0.0000 35192.4769 -53407.5542 308.3346 -88600.0311 -53220.3455 308.7090 -12219.8495 -128.2120 455801.8946 13.3311 13.4435 SMD 988500 -15.025 -9.26543 -4.06366 0 0 -154.015 PRESSURE: 988500 -11209.5 -9.52936 -21.7827 -9.52936 -11481.1 56.8976 -22.0236 51.1866 -13685.1 GPRESSURE: 988500 808.615 -33.6379 88.2341 -296.473 976.888 -9.80057 171.582 74.8595 -1492.51 PRESSAVG: 988500 531.284 -82.1125 23.3766 -82.1125 805.208 -94.7398 20.8979 -96.5588 -1331.74 GPRESSAVG: 988500 526.593 -64.0953 25.5829 -89.7868 809.163 -89.4124 25.9674 -107.366 -1328.5 ENERGY: 988500 6411.2586 12259.5712 5094.4026 262.5408 -113591.8262 1243.8832 0.5634 0.0000 34916.5196 -53403.0868 305.9168 -88319.6064 -53223.8703 307.4181 -12125.2339 97.6640 456504.2421 1.5839 2.4194 SMD 988600 -15.1473 -9.06627 -4.27525 0 0 -80.8572 PRESSURE: 988600 -12145 -40.3829 133.676 -40.3829 -11512.9 -52.9528 130.884 -61.3494 -14081 GPRESSURE: 988600 -15.2892 -234.858 46.4646 -30.845 747.019 -167.061 198.202 -120.118 -1918.45 PRESSAVG: 988600 614.547 -17.9039 98.6694 -17.9039 833.429 -51.5795 96.7092 -57.2392 -1478.16 GPRESSAVG: 988600 616.911 -34.6663 101.147 -13.0692 831.553 -62.6395 90.8796 -37.8824 -1477.31 ENERGY: 988600 6497.7731 12271.8765 5002.9054 245.3616 -113518.4264 1135.1518 1.0297 0.0000 35028.1746 -53336.1538 306.8951 -88364.3284 -53154.1826 308.1626 -12579.6289 -395.5717 455700.8664 -10.0614 -9.6141 SMD 988700 -15.0516 -9.12325 -4.58569 0 -0 26.6408 PRESSURE: 988700 -11564.5 74.9267 378.398 74.9267 -11043.4 85.5963 377.28 81.9548 -13358.3 GPRESSURE: 988700 820.941 0.282916 126.247 67.4566 1095.87 65.217 167.606 5.15886 -1088.17 PRESSAVG: 988700 539.262 -34.2864 131.872 -34.2864 842.582 -63.0971 130.408 -71.2406 -1429.26 GPRESSAVG: 988700 543.611 -14.8726 123.548 -44.635 845.891 -54.047 127.602 -76.3115 -1433.64 ENERGY: 988700 6351.8170 12317.8512 5065.4085 235.4704 -113646.7608 1168.4520 1.4222 0.0000 35070.0146 -53436.3249 307.2617 -88506.3395 -53243.6627 307.8457 -11988.7245 276.2119 454481.8838 -15.8042 -14.7118 SMD 988800 -14.9998 -9.2225 -4.44053 0 0 -24.1328 PRESSURE: 988800 -12024.4 -309.183 7.57679 -309.183 -11471.9 345.789 4.86298 342.098 -13461 GPRESSURE: 988800 537.529 -184.617 -41.8655 -195.394 933.985 100.72 -101.422 182.986 -1252.09 PRESSAVG: 988800 632.799 48.3354 161.342 48.3354 823.067 54.7377 158.123 52.1492 -1394.17 GPRESSAVG: 988800 639.573 45.2158 167.385 51.682 825.503 47.0018 161.531 46.8403 -1386.42 ENERGY: 988800 6471.8051 12104.6792 5025.4907 240.9693 -113515.1215 1192.6674 1.1639 0.0000 35028.3769 -53449.9689 306.8969 -88478.3459 -53264.5350 307.9023 -12319.1191 73.1411 455451.1886 20.5643 26.2182 SMD 988900 -15.3344 -8.92435 -4.21665 0 0 -102.255 PRESSURE: 988900 -11357 5.83681 38.2684 5.83681 -11925.3 -145.098 39.7937 -149.264 -13752.1 GPRESSURE: 988900 684.145 -161.541 35.6218 49.7142 764.788 -131.73 127.705 -104.48 -1518.64 PRESSAVG: 988900 548.527 -25.4338 121.732 -25.4338 781.185 -16.123 121.462 -17.7757 -1320.83 GPRESSAVG: 988900 541.865 -31.6491 125.062 -22.1853 786.85 -9.3057 126.176 -27.1358 -1329.37 ENERGY: 988900 6426.3401 12253.3670 5031.4812 266.6299 -113415.1808 1115.3676 1.0721 0.0000 34764.2926 -53556.6302 304.5831 -88320.9229 -53371.3882 307.2275 -12344.8130 -23.2374 455693.8138 2.9613 -0.2179 SMD 989000 -15.1629 -9.16196 -3.859 0 0 -226.849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 989000 -11364.2 -350.497 163.535 -350.497 -11737.7 -354.301 156.243 -364.227 -13299.8 GPRESSURE: 989000 999.909 -219.382 88.1891 -392.298 630.36 -163.996 -95.6367 -300.927 -872.399 PRESSAVG: 989000 620.159 -95.3701 185.943 -95.3701 722.753 -34.7911 183.487 -44.1553 -1290.03 GPRESSAVG: 989000 618.75 -99.1961 183.204 -99.1026 711.057 -31.7466 167.758 -45.3377 -1284.53 TIMING: 989000 CPU: 22572.1, 0.0229198/step Wall: 22572.1, 0.0229198/step, 31.9032 hours remaining, 176.097656 MB of memory 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 6341.6986 12197.1383 5036.9547 249.3888 -113675.7530 1214.6472 2.0973 0.0000 35022.7755 -53611.0524 306.8478 -88633.8280 -53423.3374 306.8377 -12133.8895 252.6233 453976.4616 17.6272 15.0909 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 -15.4335 -9.1124 -3.98285 0 0 -184.17 PRESSURE: 989100 -11323.9 -415.298 142.018 -415.298 -11804.6 -184.306 137.914 -196.933 -13593.2 GPRESSURE: 989100 862.275 -150.369 92.9828 -354.438 502.407 7.268 279.918 -103.942 -1264.45 PRESSAVG: 989100 587.377 -88.1825 67.9539 -88.1825 634.12 -145.002 63.513 -159.835 -1201.09 GPRESSAVG: 989100 585.865 -85.497 72.7947 -88.6007 628.42 -149.699 71.9805 -154.009 -1200.69 ENERGY: 989100 6404.7337 12185.6478 4998.1186 246.8507 -113569.2681 1248.2526 1.3888 0.0000 34882.0437 -53602.2321 305.6148 -88484.2758 -53420.2841 307.6283 -12240.5601 33.4094 454915.8216 6.8018 4.5327 SMD 989200 -15.2068 -9.06664 -4.63311 0 -0 41.3798 PRESSURE: 989200 -11554.7 -341.08 247.942 -341.08 -12126.6 -100.482 239.414 -104.639 -13321.1 GPRESSURE: 989200 805.94 -205.869 280.673 -48.682 447.458 -204.673 265.001 -4.66555 -1094.98 PRESSAVG: 989200 547.123 -172.351 58.7998 -172.351 687.086 -102.174 50.5501 -109.208 -1223.53 GPRESSAVG: 989200 543.501 -178.744 61.1184 -155.516 691.379 -112.988 52.8076 -95.6116 -1221.19 ENERGY: 989200 6435.8242 12156.8045 5060.6335 246.9723 -113663.2827 1187.5388 1.7785 0.0000 34841.7436 -53731.9873 305.2617 -88573.7310 -53543.0392 307.3586 -12334.1204 52.8057 455002.5494 3.5597 4.5648 SMD 989300 -14.5545 -9.45301 -4.94092 0 -0 147.962 PRESSURE: 989300 -12420.9 -348.714 -1.01057 -348.714 -12359.2 -179.556 -9.56069 -175.28 -13517.7 GPRESSURE: 989300 -78.8809 -164.335 155.11 -72.807 -147.749 -43.6873 3.56685 -41.6188 -1513.96 PRESSAVG: 989300 568.699 -108.113 126.179 -108.113 665.992 -61.7851 115.792 -62.6431 -1183.92 GPRESSAVG: 989300 565.786 -113.9 121.003 -109.71 669.235 -55.4332 127.158 -62.0171 -1194.14 ENERGY: 989300 6367.0182 12169.0437 5038.8559 238.6138 -113394.4063 697.0448 2.3081 0.0000 35123.3681 -53758.1538 307.7291 -88881.5219 -53567.9688 306.6602 -12765.9337 -580.1977 456022.1390 16.9225 13.6279 SMD 989400 -14.5676 -9.19554 -4.68539 0 -0 58.8437 PRESSURE: 989400 -11560.2 -308.307 344.732 -308.307 -11112.3 -31.157 338.1 -36.2488 -13546.2 GPRESSURE: 989400 726.325 90.0869 207.425 -34.8295 789.918 99.8663 168.954 -29.3073 -1404.65 PRESSAVG: 989400 578.327 -123.934 295.782 -123.934 658.719 -164.061 287.765 -166.157 -1297.9 GPRESSAVG: 989400 583.46 -122.336 289.826 -129.507 652.948 -157.375 269.871 -173.595 -1287.11 ENERGY: 989400 6332.4752 12135.2425 5039.3964 240.2103 -113619.0459 1218.5464 1.4741 0.0000 34890.4668 -53761.2342 305.6886 -88651.7010 -53569.5912 306.5119 -12072.9028 37.1979 455963.2009 -20.2842 -16.9021 SMD 989500 -14.9052 -9.2373 -4.04054 0 0 -165.521 PRESSURE: 989500 -11321.8 -283.859 491.386 -283.859 -11441.6 -215.665 485.957 -228.37 -13576.1 GPRESSURE: 989500 567.176 -302.518 157.828 -190.441 704.896 27.4843 289.439 -188.139 -1377.92 PRESSAVG: 989500 493.811 -109.887 184.386 -109.887 702.26 -24.6198 177.905 -31.3866 -1266.46 GPRESSAVG: 989500 492.637 -105.516 181.597 -117.593 701.398 -29.863 185.514 -30.5342 -1271.19 ENERGY: 989500 6421.8247 11988.3929 5078.2387 274.0360 -113674.4381 1159.9645 1.7773 0.0000 34935.3876 -53814.8165 306.0821 -88750.2041 -53629.1501 305.8139 -12113.1571 -35.2840 456191.1285 -23.4642 -25.7171 SMD 989600 -15.1598 -9.03126 -3.97437 0 0 -188.854 PRESSURE: 989600 -11730.6 -322.913 404.527 -322.913 -12002.9 -217.27 405.15 -224.65 -13664.3 GPRESSURE: 989600 522.033 -152.182 145.671 -429.776 173.882 -19.6445 -5.08109 -120.189 -1495.62 PRESSAVG: 989600 496.417 -151.405 177.289 -151.405 661.976 -74.2655 175.514 -85.5547 -1160.39 GPRESSAVG: 989600 500.86 -156.972 172.14 -136.464 669.481 -70.1387 183.883 -90.7988 -1164.87 ENERGY: 989600 6334.1089 12027.2011 5008.8222 243.7112 -113844.4115 1284.1054 2.4774 0.0000 35113.2628 -53830.7226 307.6406 -88943.9854 -53642.5317 306.5462 -12465.9228 -266.5669 455849.2657 -0.6665 1.8244 SMD 989700 -15.3876 -9.5048 -4.45868 0 0 -20.954 PRESSURE: 989700 -11683.8 -336.848 538.139 -336.848 -11331.1 248.281 539.69 234.866 -13792.1 GPRESSURE: 989700 532.731 -279.708 292.616 -169.221 767.506 246.588 290.637 157.949 -1531.04 PRESSAVG: 989700 599.544 -252.428 199.436 -252.428 700.763 -220.264 200.186 -232.021 -1299.39 GPRESSAVG: 989700 598.143 -243.895 211.787 -257.103 697.945 -217.911 190.526 -223.875 -1288.83 ENERGY: 989700 6405.4509 12042.7287 5079.5996 246.3096 -113842.6394 1318.5673 1.0673 0.0000 35012.2134 -53736.7026 306.7552 -88748.9160 -53554.9929 306.6901 -12269.0028 -76.9358 456286.1251 0.3052 2.4187 SMD 989800 -15.2015 -9.40292 -5.03505 0 -0 178.926 PRESSURE: 989800 -11535.5 95.9962 14.6673 95.9962 -11129.5 -319.987 17.7931 -336.238 -13709.9 GPRESSURE: 989800 757.548 -21.4941 -109.252 -163.738 1096.95 -368.173 37.5993 -129.908 -1501.47 PRESSAVG: 989800 553.84 -196.892 78.5993 -196.892 763.299 -59.4833 81.5636 -72.4333 -1318.83 GPRESSAVG: 989800 552.319 -205.032 76.9994 -198.067 759.831 -53.9466 79.0027 -74.066 -1321.69 ENERGY: 989800 6384.9740 12128.4112 5033.4081 244.3914 -113650.1442 1295.5416 1.3961 0.0000 34930.1813 -53631.8404 306.0365 -88562.0217 -53446.8512 306.3980 -12124.9490 117.6759 454861.4184 -0.5650 -3.1809 SMD 989900 -15.0134 -9.32552 -4.98488 0 -0 161.149 PRESSURE: 989900 -11833.5 -31.0117 360.632 -31.0117 -12051.6 354.729 361.114 350.189 -14540.5 GPRESSURE: 989900 346.907 -13.309 115.795 -27.9202 122.837 250.719 234.899 374.235 -1924.19 PRESSAVG: 989900 503.646 -176.329 109.072 -176.329 754.026 -26.7733 112.092 -35.6655 -1260.28 GPRESSAVG: 989900 498.606 -172.103 111.947 -178.051 759.699 -31.486 121.986 -31.828 -1255.16 ENERGY: 989900 6412.4196 12133.2098 5001.8443 237.8552 -113261.4344 1145.1281 1.1763 0.0000 34816.0722 -53513.7289 305.0368 -88329.8011 -53330.9973 307.1657 -12808.5417 -484.8148 456526.3339 -0.8708 1.0467 SMDTITLE: TS CURRENT_POSITION FORCE SMD 990000 -15.4565 -9.4293 -4.5321 0 -0 3.50892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 990000 -12112 -310.773 319.495 -310.773 -11417.2 0.467718 325.498 -7.4662 -13596.7 GPRESSURE: 990000 121.998 -134.24 181.79 -176.747 577.708 14.8141 68.4856 -15.5092 -1336.2 PRESSAVG: 990000 591.935 -134.836 190.375 -134.836 786.146 -42.8025 191.796 -48.3916 -1303.92 GPRESSAVG: 990000 598.119 -128.592 184.574 -135.729 781.126 -43.9819 192.086 -63.656 -1308.19 TIMING: 990000 CPU: 22595, 0.0229264/step Wall: 22595, 0.0229264/step, 31.9058 hours remaining, 176.097656 MB of memory 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 6387.2081 12271.2213 5031.0254 242.5039 -113517.4212 1117.0250 1.1096 0.0000 34907.1709 -53560.1571 305.8349 -88467.3280 -53375.0742 307.4180 -12375.3148 -212.1653 456634.5236 24.7192 23.6839 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 -15.0919 -9.20922 -4.36264 0 0 -55.7093 PRESSURE: 990100 -11168.3 -43.364 160.193 -43.364 -11310.6 307.53 166.202 295.782 -13364.9 GPRESSURE: 990100 918.049 -132.02 263.481 -170.374 973.926 119.316 65.5064 90.26 -1049.93 PRESSAVG: 990100 588.079 -161.404 153.193 -161.404 772.165 -78.0439 160.019 -87.4132 -1412.5 GPRESSAVG: 990100 583.389 -162.832 154.842 -165.77 768.106 -80.2924 149.488 -87.3362 -1414.77 ENERGY: 990100 6249.8297 12175.3376 5100.1181 263.5907 -113481.3126 1096.9807 0.9413 0.0000 35035.0219 -53559.4927 306.9551 -88594.5146 -53370.4977 306.5467 -11947.9409 280.6807 455814.4067 -17.4185 -21.0905 SMD 990200 -14.3957 -9.35785 -4.53876 0 -0 5.12664 PRESSURE: 990200 -11600.9 5.26709 -326.751 5.26709 -11727.1 -336.89 -320.203 -356.225 -13406.7 GPRESSURE: 990200 367.339 -129.797 -263.858 6.51421 416.054 -270.029 -235.478 -272.107 -1393.66 PRESSAVG: 990200 575.072 -132.236 171.356 -132.236 709.24 -101.621 177.241 -117.864 -1341.24 GPRESSAVG: 990200 582.713 -136.167 178.433 -139.994 712.391 -96.8256 180.42 -110.045 -1344.8 ENERGY: 990200 6285.0813 12157.5675 4995.3406 246.7120 -113144.4344 1021.0167 1.7425 0.0000 34858.1747 -53578.7991 305.4056 -88436.9738 -53385.5402 306.5655 -12244.8694 -203.4217 456745.5529 -18.9757 -16.5647 SMD 990300 -14.0681 -8.9569 -4.48552 0 0 -13.7148 PRESSURE: 990300 -11602 -248.655 230.879 -248.655 -11705.1 -80.5565 242.014 -109.585 -13860.9 GPRESSURE: 990300 430.183 -175.829 212.93 -284.753 529.206 -199.567 250.247 18.2522 -1756.09 PRESSAVG: 990300 607.021 -151.992 72.9031 -151.992 813.881 -106.641 83.8604 -133.092 -1387.17 GPRESSAVG: 990300 600.388 -151.109 67.3251 -143.801 817.588 -105.06 84.3835 -134.908 -1384.69 ENERGY: 990300 6382.8785 12142.8521 5065.9949 232.1442 -113733.8090 1171.0346 2.0237 0.0000 35178.7322 -53558.1488 308.2142 -88736.8810 -53372.5231 306.7971 -12389.3418 -265.5664 455776.0804 11.2442 11.0944 SMD 990400 -14.0185 -9.27946 -4.22138 0 0 -105.823 PRESSURE: 990400 -12177.2 -469.826 130.139 -469.826 -11615.6 217.434 134.174 189.186 -13743.5 GPRESSURE: 990400 69.5278 -370.493 5.85944 -372.866 712.05 48.952 99.6859 -95.0497 -1497.84 PRESSAVG: 990400 589.322 -141.263 219.483 -141.263 911.965 -10.7438 226.565 -40.2849 -1457.39 GPRESSAVG: 990400 587.614 -134.519 203.296 -133.202 907.581 -10.6637 224.256 -43.7095 -1452.85 ENERGY: 990400 6424.3487 12212.7754 5025.8457 250.7912 -113363.6808 909.7675 1.7128 0.0000 34966.3779 -53572.0616 306.3537 -88538.4395 -53386.9758 307.3798 -12512.0883 -238.7539 455213.0959 14.6330 14.1155 SMD 990500 -14.4267 -9.17451 -4.11436 0 0 -143.348 PRESSURE: 990500 -11964.4 -546.195 -98.9818 -546.195 -11974.8 5.24733 -85.6548 -17.6291 -13717.7 GPRESSURE: 990500 247.575 -424.197 -162.284 -266.542 348.012 102.985 10.4265 171.099 -1601.83 PRESSAVG: 990500 609.12 -161.668 127.875 -161.668 797.028 29.8175 136.855 4.32353 -1509.6 GPRESSAVG: 990500 613.776 -163.156 134.264 -165.214 797.923 35.4565 133.3 -4.82219 -1503.72 ENERGY: 990500 6451.9575 12215.5967 4975.1281 247.1591 -113340.4502 955.3350 1.4798 0.0000 34935.8002 -53557.9938 306.0858 -88493.7940 -53376.5326 306.9991 -12552.2890 -335.4130 454696.7976 -34.4834 -30.6740 SMD 990600 -14.6703 -9.33233 -4.04963 0 0 -166.184 PRESSURE: 990600 -11653.4 -769.584 1.0533 -769.584 -11297.3 -101.102 18.3275 -115.278 -13842.6 GPRESSURE: 990600 520.799 -458.721 80.3294 -541.714 987.837 -156.314 -66.0169 63.1337 -1274.64 PRESSAVG: 990600 604.623 -124.727 95.8062 -124.727 815.812 -36.5853 112.569 -56.5308 -1428.96 GPRESSAVG: 990600 603.482 -116.816 107.201 -134.548 822.838 -46.7357 122.278 -38.351 -1438.26 ENERGY: 990600 6366.0905 12135.9738 5017.0344 265.0070 -113588.2595 1119.5942 1.5768 0.0000 35069.4498 -53613.5328 307.2567 -88682.9826 -53429.6292 307.6247 -12264.4105 77.9986 454361.4901 -2.8421 -3.9795 SMD 990700 -14.7032 -9.2367 -4.26633 0 0 -91.2516 PRESSURE: 990700 -11724.5 -366.575 443.582 -366.575 -10882 41.6488 459.407 22.8847 -14021.5 GPRESSURE: 990700 737.106 -206.637 143.465 -104.842 926.663 147.106 151.544 -74.5927 -1271.1 PRESSAVG: 990700 635.955 -118.558 195.288 -118.558 901.886 16.6031 215.125 -0.220182 -1539.01 GPRESSAVG: 990700 630.747 -140.225 195.314 -104.978 900.555 21.8029 209.115 0.311108 -1532.58 ENERGY: 990700 6362.8932 12253.4764 5011.3318 247.3286 -113978.3802 1487.4326 1.5759 0.0000 34943.4463 -53670.8954 306.1527 -88614.3417 -53484.4417 307.5861 -12209.3503 130.8905 453728.3634 -0.3911 -0.4246 SMD 990800 -14.7908 -9.25621 -4.55393 0 -0 8.31339 PRESSURE: 990800 -11765 -503.238 698.064 -503.238 -11539.2 -179.862 719.274 -202.147 -13417.6 GPRESSURE: 990800 479.964 -252.262 390.748 -283.897 668.175 -75.0326 426.816 -69.0629 -1241.25 PRESSAVG: 990800 651.347 -143.796 158.104 -143.796 876.178 -69.5635 175.574 -89.9412 -1484.34 GPRESSAVG: 990800 664.311 -137.758 147.933 -151.263 868.959 -73.8495 172.991 -94.4406 -1498.95 ENERGY: 990800 6410.7220 12164.2106 5045.6361 229.2713 -113795.1982 1302.3555 3.4797 0.0000 34968.3284 -53671.1946 306.3707 -88639.5230 -53489.0169 307.9819 -12240.6172 -31.0382 454285.5519 14.3952 11.4411 SMD 990900 -14.8189 -9.55966 -4.45004 0 0 -28.1238 PRESSURE: 990900 -11237 -245.312 315.431 -245.312 -11163.9 237.527 326.47 220.752 -12815.1 GPRESSURE: 990900 874.895 -159.549 187.304 -162.438 1154.64 175.936 147.493 418.509 -771.56 PRESSAVG: 990900 621.728 -96.4182 310.421 -96.4182 902.07 -76.9496 329.28 -99.7854 -1481.4 GPRESSAVG: 990900 613.108 -94.428 315.618 -91.2264 896.17 -77.4416 333.906 -100.609 -1480.75 ENERGY: 990900 6334.6267 12181.1903 5012.4791 247.1432 -113680.0172 1305.6234 2.5801 0.0000 34945.5533 -53650.8209 306.1712 -88596.3742 -53473.9705 307.0428 -11738.6654 419.3252 453665.3442 14.1311 9.5106 SMD 991000 -14.9018 -9.3565 -4.41029 0 0 -42.28 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 991000 -11644.6 -192.806 216.717 -192.806 -11302.6 -193.806 230.988 -204.47 -14011.7 GPRESSURE: 991000 519.189 -114.322 104.668 -212.12 1174.85 -181.736 122.012 -79.9202 -1761.99 PRESSAVG: 991000 549.439 -22.5303 117.231 -22.5303 822.381 -73.078 130.669 -85.9379 -1412.14 GPRESSAVG: 991000 555.231 -28.9657 118.932 -27.4526 834.22 -70.2512 136.6 -73.6161 -1409.27 TIMING: 991000 CPU: 22617.9, 0.0229125/step Wall: 22617.9, 0.0229125/step, 31.8802 hours remaining, 176.097656 MB of memory 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 6386.3600 12005.5116 5050.0930 263.6682 -113627.4102 1219.3197 2.2070 0.0000 35026.0034 -53674.2474 306.8761 -88700.2508 -53484.2296 307.7314 -12319.6290 -22.6507 454233.2180 -13.4414 -6.6071 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 -14.6364 -9.25275 -4.33174 0 0 -69.9153 PRESSURE: 991100 -11557.5 173.716 247.648 173.716 -11292 -313.173 258.377 -322.107 -13721.8 GPRESSURE: 991100 525.509 99.4894 75.5349 31.1633 831.518 -167.189 117.092 -305 -1632.96 PRESSAVG: 991100 605.232 -14.42 78.3219 -14.42 811.442 -180.539 90.4047 -189.596 -1446.16 GPRESSAVG: 991100 598.445 -16.4804 74.1383 -24.8313 813.573 -179.297 84.9658 -196.17 -1442.77 ENERGY: 991100 6324.5060 12131.4922 5010.8731 263.4900 -113596.1370 1017.9901 1.4817 0.0000 35101.3089 -53744.9949 307.5358 -88846.3038 -53552.9881 308.2160 -12190.4434 -91.9768 454672.4915 -9.8285 -10.2512 SMD 991200 -14.7984 -9.20737 -4.43776 0 0 -33.4337 PRESSURE: 991200 -11431.6 -115.285 432.3 -115.285 -11674.5 -354.58 441.605 -364.13 -14326.6 GPRESSURE: 991200 718.616 -299.613 339.192 -31.0156 889.476 -167.565 285.917 82.2117 -1834.68 PRESSAVG: 991200 600.561 -20.0967 91.273 -20.0967 830.23 -73.6272 100.586 -84.2662 -1433.86 GPRESSAVG: 991200 603.194 -12.2377 93.4984 -15.397 823.67 -77.6504 99.3073 -82.5856 -1425.25 ENERGY: 991200 6399.8825 12130.8086 4976.5981 242.9301 -113688.7469 1204.5538 0.8246 0.0000 35003.0522 -53730.0970 306.6750 -88733.1492 -53549.0502 307.5139 -12477.5522 -75.5278 454252.3703 -1.0238 0.5384 SMD 991300 -14.5431 -9.072 -4.25149 0 0 -98.4899 PRESSURE: 991300 -11434.3 251.434 14.9197 251.434 -11179.9 -42.1174 31.4437 -61.937 -13903.8 GPRESSURE: 991300 673.002 34.8501 68.0545 100.948 1156.05 5.42187 137.553 -67.8763 -1351.9 PRESSAVG: 991300 725.605 -52.3796 152.409 -52.3796 876.952 -17.7563 165.07 -35.0582 -1550.77 GPRESSAVG: 991300 725.695 -46.1513 147.314 -47.4223 875.075 -12.6613 171.675 -35.1411 -1551.63 ENERGY: 991300 6380.4934 12153.4914 4965.7745 256.8865 -113895.1446 1450.1730 2.9627 0.0000 34947.6006 -53737.7625 306.1891 -88685.3631 -53554.7885 307.1878 -12172.6783 159.0514 453760.4714 17.2624 16.3812 SMD 991400 -14.2308 -9.53605 -4.01744 0 0 -180.143 PRESSURE: 991400 -11503.5 125.097 271.054 125.097 -11420.7 91.474 280.161 72.115 -13954.8 GPRESSURE: 991400 766.762 19.2938 285.176 43.7408 700.748 160.98 221.319 -44.2296 -1557.83 PRESSAVG: 991400 662.174 -19.4669 156.07 -19.4669 834.761 -5.42332 169.212 -22.9564 -1433.63 GPRESSAVG: 991400 656.278 -14.7891 173.13 -21.196 832.032 -19.0385 160.825 -19.6881 -1447.28 ENERGY: 991400 6339.2652 12071.0963 5052.8664 251.3298 -113554.0293 1041.4116 2.7730 0.0000 35012.0040 -53783.2830 306.7534 -88795.2870 -53600.1878 307.1757 -12292.9912 -30.1058 454168.7663 21.1024 13.6768 SMD 991500 -14.2411 -9.31322 -4.12526 0 0 -143.037 PRESSURE: 991500 -11582.6 369.505 395.985 369.505 -10941.6 -120.25 399.708 -131.519 -13420.8 GPRESSURE: 991500 928.363 143.526 161.141 306.386 1106.04 -125.67 349.566 -47.5653 -1123.77 PRESSAVG: 991500 695.534 -22.1424 228.248 -22.1424 797.45 40.3319 234.844 22.3573 -1445.59 GPRESSAVG: 991500 699.261 -22.1471 219.866 -18.8939 802.89 55.5042 236.847 14.4395 -1435.67 ENERGY: 991500 6316.5537 12219.9397 5037.3368 257.2639 -113942.0493 1377.4140 1.8576 0.0000 34944.5093 -53787.1743 306.1621 -88731.6836 -53607.1834 306.8988 -11981.6757 303.5431 453205.4409 15.7985 22.1614 SMD 991600 -14.1131 -9.03508 -4.35826 0 0 -62.4409 PRESSURE: 991600 -11917 172.818 329.807 172.818 -11544 -324.639 339.826 -338.923 -13946.4 GPRESSURE: 991600 375.186 142.159 141.307 156.188 504.771 -284.67 172.79 -82.94 -1805.75 PRESSAVG: 991600 614.902 -43.0251 155.428 -43.0251 802.58 -111.521 161.971 -120.917 -1406.15 GPRESSAVG: 991600 615.074 -44.8196 149.778 -42.4695 800.294 -118.147 163.822 -116.577 -1407.66 ENERGY: 991600 6428.7189 12228.6647 5020.5519 233.9329 -113498.8286 1095.8435 2.0940 0.0000 34733.6326 -53755.3901 304.3145 -88489.0227 -53575.2311 306.2369 -12469.1337 -308.5990 454463.8376 3.7787 2.5710 SMD 991700 -14.3275 -9.3498 -4.44116 0 0 -33.9907 PRESSURE: 991700 -11586.2 128.548 -9.64393 128.548 -10921.8 -46.3973 -0.908701 -65.759 -13623.6 GPRESSURE: 991700 778.022 138.901 57.5947 20.6961 1011.59 -57.3978 160.695 -76.2178 -1402.53 PRESSAVG: 991700 474.72 -66.0583 178.489 -66.0583 898.118 10.7641 188.452 -5.09969 -1479.59 GPRESSAVG: 991700 476.737 -70.9169 183.748 -67.1102 901.819 10.7688 183.065 -11.587 -1478.55 ENERGY: 991700 6275.2397 12149.3815 5069.1988 251.0787 -113659.5394 1285.9450 2.4210 0.0000 34928.5189 -53697.7559 306.0220 -88626.2748 -53515.9069 307.0265 -12043.8629 129.0282 453762.1892 -35.5831 -33.3321 SMD 991800 -14.9965 -9.28252 -4.33123 0 0 -72.5241 PRESSURE: 991800 -12588.5 27.2826 442.036 27.2826 -12133.7 34.6499 452.658 15.7805 -14113.3 GPRESSURE: 991800 -80.1902 15.4095 318.431 221.926 385.242 124.035 211.846 113.053 -1689.22 PRESSAVG: 991800 600.765 -54.3092 99.4983 -54.3092 787.911 -82.9546 108.634 -104.43 -1323.63 GPRESSAVG: 991800 592.151 -47.1617 88.8938 -54.315 797.365 -83.4639 115.095 -101.529 -1327.17 ENERGY: 991800 6484.5255 12048.2408 5021.0168 256.9697 -113489.2399 910.9782 2.5179 0.0000 35118.4470 -53646.5439 307.6860 -88764.9909 -53461.3100 306.9534 -12945.1646 -461.3897 454544.8523 21.6826 20.7824 SMD 991900 -15.3913 -9.50488 -4.08885 0 0 -157.073 PRESSURE: 991900 -11485.1 -93.6811 376.279 -93.6811 -11286.7 -205.757 377.535 -216.948 -13962 GPRESSURE: 991900 941.976 -57.4591 360.65 -59.6818 1299.75 -15.4297 237.831 -7.56303 -1283.49 PRESSAVG: 991900 575.954 -20.205 168.274 -20.205 878.227 -46.1567 173.84 -58.0243 -1374.79 GPRESSAVG: 991900 582.139 -29.4923 188.537 -19.1067 865.1 -37.6092 161.005 -66.0645 -1371.37 ENERGY: 991900 6401.7991 12135.8690 5014.7493 276.9610 -113680.4974 1358.0185 1.1903 0.0000 34781.8507 -53710.0595 304.7369 -88491.9102 -53531.0795 306.6291 -12244.6109 319.4128 453448.7595 26.4627 25.2908 SMD 992000 -15.1078 -9.18327 -3.93407 0 0 -211.191 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 992000 -11416.2 -287.895 -207.74 -287.895 -11861.5 299.735 -203.887 285.769 -14134.3 GPRESSURE: 992000 518.119 -162.956 -152.028 -47.8139 523.107 123.162 -191.351 86.3192 -1467.76 PRESSAVG: 992000 703.935 17.0298 62.9882 17.0298 737.414 -8.16706 65.4909 -18.3166 -1400.91 GPRESSAVG: 992000 696.148 21.2682 46.0042 16.876 739.058 -23.0262 82.7676 -14.7907 -1400.54 TIMING: 992000 CPU: 22640.9, 0.0229629/step Wall: 22640.9, 0.0229629/step, 31.9439 hours remaining, 176.097656 MB of memory 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 6290.7607 12356.4745 5038.1073 257.4156 -113660.8693 988.0984 2.0636 0.0000 34982.1647 -53745.7845 306.4920 -88727.9492 -53560.2614 307.4976 -12470.6649 -142.1764 454091.9883 13.4792 11.5570 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 -14.9849 -9.41409 -4.12447 0 0 -145.395 PRESSURE: 992100 -11375.3 -391.375 253.538 -391.375 -11605.8 -27.5462 256.939 -38.2373 -13939.2 GPRESSURE: 992100 656.302 -92.8411 31.958 -3.96383 743.098 -164.859 27.1188 -281.24 -1626.17 PRESSAVG: 992100 576.41 -134.875 207.474 -134.875 684.451 29.2062 212.526 15.5415 -1252.23 GPRESSAVG: 992100 583.912 -135.973 208.119 -132 687.753 37.3657 212.189 16.8109 -1256.34 ENERGY: 992100 6300.0337 12150.9231 5050.9061 222.2783 -113750.7324 1095.2726 1.5198 0.0000 35221.6125 -53708.1863 308.5899 -88929.7988 -53519.8999 307.0581 -12306.7746 -75.5899 454247.4012 2.8759 5.1076 SMD 992200 -14.6189 -9.45422 -4.43538 0 0 -37.7336 PRESSURE: 992200 -11494.3 -19.5875 211.284 -19.5875 -11037.2 9.00324 208.627 -2.69642 -13493.5 GPRESSURE: 992200 687.357 89.8484 163.864 163.791 1041.74 7.70389 251.957 9.41965 -1245.79 PRESSAVG: 992200 628.323 -55.3842 193.583 -55.3842 731.364 -76.8838 194.842 -86.4825 -1408.4 GPRESSAVG: 992200 630.63 -61.4115 205.817 -59.8182 726.801 -76.716 178.514 -88.9696 -1408.16 ENERGY: 992200 6301.8940 12198.8855 5026.7503 246.0982 -113804.7984 1324.0671 0.9876 0.0000 35091.0897 -53615.0259 307.4463 -88706.1157 -53427.0618 307.8570 -12008.3538 161.1019 455312.1769 -16.2365 -16.9096 LDB: ============= START OF LOAD BALANCING ============== 22654.1 LDB: ============== END OF LOAD BALANCING =============== 22654.1 SMD 992300 -14.3335 -9.29785 -4.50844 0 0 -12.6998 PRESSURE: 992300 -11817.8 -55.3654 -104.735 -55.3654 -11824 -382.361 -106.384 -383.261 -14330.8 GPRESSURE: 992300 521.444 33.1569 -115.273 68.6547 448.484 -316.271 125.871 -277.786 -2077.48 PRESSAVG: 992300 648.109 -86.7963 -15.007 -86.7963 737.408 -128.991 -16.2618 -129.646 -1408.63 GPRESSAVG: 992300 649.867 -86.5587 -21.3025 -88.0966 732.332 -130.548 0.309522 -112.706 -1408.25 ENERGY: 992300 6423.2776 12015.1280 5025.9528 262.6119 -113525.2865 1132.9632 0.9064 0.0000 35080.7208 -53583.7258 307.3555 -88664.4466 -53394.4286 307.3804 -12657.5447 -369.1832 455092.6088 -7.7053 -8.6836 LDB: ============= START OF LOAD BALANCING ============== 22656.4 LDB: TIME 22656.4 LOAD: AVG 1.56458 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28498 LDB: TIME 22656.4 LOAD: AVG 1.56458 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28498 LDB: ============== END OF LOAD BALANCING =============== 22656.4 SMD 992400 -14.3862 -9.55231 -4.34809 0 0 -68.7514 PRESSURE: 992400 -11520.9 -316.911 -257.379 -316.911 -11393 -247.477 -261.426 -262.437 -13516.5 GPRESSURE: 992400 746.564 -169.42 -222.212 -305.111 850.886 -135.162 -166.596 -30.3448 -1202.84 PRESSAVG: 992400 697.681 -67.3596 -8.72237 -67.3596 775.396 -102.908 -10.7394 -113.479 -1417.04 GPRESSAVG: 992400 704.211 -71.1159 -8.50608 -56.3882 784.83 -100.632 4.36983 -116.882 -1421.77 ENERGY: 992400 6429.6479 12229.2849 5047.9521 245.3798 -113663.7017 1272.2663 1.4388 0.0000 34903.2225 -53534.5095 305.8003 -88437.7320 -53353.9107 307.7285 -12143.4631 131.5377 453988.4383 18.6801 22.4234 SMD 992500 -14.5497 -10.0999 -4.13028 0 0 -144.768 PRESSURE: 992500 -11513.5 -526.39 -16.9589 -526.39 -11328.6 -221.211 -17.5332 -242.811 -13786.1 GPRESSURE: 992500 788.982 -235.705 132.732 -355.552 1129.89 -315.453 250.329 -152.705 -1379.19 PRESSAVG: 992500 546.893 -112.401 77.472 -112.401 919.283 -21.2994 74.9769 -38.2649 -1391.53 GPRESSAVG: 992500 535.799 -106.974 82.5556 -122.466 913.174 -22.8625 60.5065 -42.6417 -1384.6 ENERGY: 992500 6331.7675 12163.8648 5010.3349 246.0071 -113461.1159 1106.0131 1.5040 0.0000 35134.6409 -53466.9836 307.8279 -88601.6245 -53275.7699 307.8893 -12209.3944 179.8950 453788.3409 24.8804 21.4585 SMD 992600 -14.9248 -9.49866 -4.04504 0 0 -174.725 PRESSURE: 992600 -10917.5 -586.971 -19.0444 -586.971 -11380 173.917 -20.9677 155.93 -13386.2 GPRESSURE: 992600 1690.11 -213.753 167.076 -502.428 873.739 313.766 139.083 273.257 -928.741 PRESSAVG: 992600 639.57 -219.335 91.387 -219.335 709.481 20.4862 93.0535 -0.485415 -1414.05 GPRESSAVG: 992600 637.018 -205.272 85.0496 -224.567 711.436 33.4862 89.6517 0.0341019 -1416.04 ENERGY: 992600 6386.1773 12113.4790 4980.3805 242.2563 -113829.1073 1526.5432 2.5131 0.0000 35145.1704 -53432.5875 307.9201 -88577.7579 -53253.8864 308.0992 -11894.5500 545.0348 453666.7658 -21.6668 -22.5304 SMD 992700 -15.2721 -9.40228 -4.34089 0 0 -72.297 PRESSURE: 992700 -11770.9 -401.98 332.81 -401.98 -11311.6 -167.812 331.46 -190.788 -13114.6 GPRESSURE: 992700 597.502 -182.418 309.236 -304.641 937.688 67.2302 143.31 -132.546 -1262.91 PRESSAVG: 992700 499.782 -204.049 179.861 -204.049 715.012 18.0553 179.499 -2.63706 -1231.98 GPRESSAVG: 992700 504.642 -216.677 180.798 -201.695 716.883 2.82745 179.96 -1.76861 -1236.3 ENERGY: 992700 6309.6989 12231.9600 5006.2575 235.5324 -113555.1751 1132.3959 2.6174 0.0000 35258.5367 -53378.1764 308.9134 -88636.7132 -53195.0862 308.0863 -12065.7008 90.7590 454674.5755 -5.7289 -4.9247 SMD 992800 -15.1366 -9.59054 -4.44247 0 0 -37.3539 PRESSURE: 992800 -11959.1 -60.4862 33.2007 -60.4862 -11833.5 -440.946 32.5504 -454.842 -13642.4 GPRESSURE: 992800 397.14 3.71378 195.52 -232.223 475.178 -347.248 191.103 -227.196 -1514.59 PRESSAVG: 992800 711.145 -155.758 209.174 -155.758 665.209 -47.3435 206.023 -64.9568 -1450.6 GPRESSAVG: 992800 717.453 -153.172 206.4 -147.494 660.071 -38.4234 195.277 -61.9263 -1448.5 ENERGY: 992800 6417.4009 12082.5798 5015.7319 241.0202 -113777.9670 1249.0401 2.9282 0.0000 35294.2550 -53475.0111 309.2263 -88769.2660 -53293.6699 308.5483 -12478.3390 -214.0922 454162.3215 -24.7476 -23.6569 SMD 992900 -14.9821 -9.15459 -4.44516 0 0 -36.7697 PRESSURE: 992900 -11079.8 -155.73 97.6806 -155.73 -11173.7 -63.4307 100.049 -61.6558 -12903 GPRESSURE: 992900 1164.36 -351.001 153.639 -322.296 1037.05 205.48 285.157 182.728 -836.099 PRESSAVG: 992900 635.969 -174.087 82.1972 -174.087 649.925 -71.6456 85.4539 -79.7792 -1235.7 GPRESSAVG: 992900 627.047 -172.272 90.0908 -173.132 660.449 -66.0668 92.6342 -79.506 -1235.25 ENERGY: 992900 6310.7916 12158.2474 5037.7112 248.2589 -113804.6772 1291.1678 2.8218 0.0000 35323.3941 -53432.2844 309.4816 -88755.6785 -53238.1327 308.9755 -11718.8340 455.1051 453509.3881 16.7328 17.4157 SMD 993000 -15.1664 -9.3683 -4.09074 0 0 -160.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 993000 -11234.1 -280.124 -111.804 -280.124 -11060.1 -43.4631 -106.145 -45.4644 -13759.6 GPRESSURE: 993000 962.187 -316.755 163.353 -239.041 815.691 142.41 66.4696 -2.38378 -1590.55 PRESSAVG: 993000 606.401 -59.1144 203.055 -59.1144 699.205 97.9936 208.142 97.6619 -1251.72 GPRESSAVG: 993000 603.437 -56.1252 203.111 -66.4202 696.299 84.6919 208.809 95.5028 -1246.98 TIMING: 993000 CPU: 22663.7, 0.0228322/step Wall: 22663.7, 0.0228322/step, 31.7557 hours remaining, 176.097656 MB of memory 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 6436.1807 12216.5445 5050.2289 240.7020 -113783.4259 1377.5623 3.6580 0.0000 35053.1825 -53405.3669 307.1142 -88458.5493 -53215.7926 308.0706 -12017.9067 62.4418 454968.6371 17.9608 17.5836 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 -14.8412 -9.52324 -3.86279 0 0 -239.775 PRESSURE: 993100 -11857.2 -325.644 15.0722 -325.644 -10831.2 75.1372 16.4048 76.8344 -12788 GPRESSURE: 993100 589.997 -8.84654 -8.52009 97.6154 1302.81 117.607 36.3662 193.897 -463.935 PRESSAVG: 993100 613.108 -89.7562 152.183 -89.7562 737.194 -44.3553 155.653 -45.1009 -1335 GPRESSAVG: 993100 621.894 -91.0931 152.689 -88.1152 736.165 -44.6918 147.412 -53.9053 -1334.06 ENERGY: 993100 6363.8995 12152.9847 5022.8569 248.0002 -113791.7166 1503.5099 2.2954 0.0000 35115.5622 -53382.6077 307.6607 -88498.1700 -53196.9887 308.4245 -11825.4533 476.2921 454914.6627 5.0997 7.9997 SMD 993200 -14.9019 -9.85724 -3.96311 0 0 -205.271 PRESSURE: 993200 -12218.4 -544.049 -31.8328 -544.049 -11497.9 147.117 -31.1796 153.621 -14010.1 GPRESSURE: 993200 295.855 -281.75 -12.4759 -382.455 645.079 168.677 229.845 -21.6573 -1491.52 PRESSAVG: 993200 588.285 -175.5 144.942 -175.5 659.733 -46.8685 145.723 -42.3064 -1297.36 GPRESSAVG: 993200 583.483 -176.879 136.628 -181.574 657.231 -32.7598 153.049 -51.508 -1292.06 ENERGY: 993200 6337.5428 12263.1392 5041.5618 256.3270 -113647.9740 1375.1684 1.9479 0.0000 35076.5469 -53295.7400 307.3189 -88372.2869 -53114.0932 308.2470 -12575.4644 -183.5299 455704.3131 -16.4462 -17.1166 SMD 993300 -15.2821 -9.18474 -4.13402 0 0 -146.247 PRESSURE: 993300 -11650.2 133.748 -154.04 133.748 -11681.8 -17.3668 -150.767 -21.937 -13743.2 GPRESSURE: 993300 774.405 117.877 -146.81 -80.6041 754.046 16.7946 -4.52186 26.385 -1214.25 PRESSAVG: 993300 602.926 -191.012 63.925 -191.012 786.637 -1.06477 65.9497 2.21076 -1354.46 GPRESSAVG: 993300 599.324 -192.402 70.1319 -187.62 786.68 -9.453 61.212 15.6013 -1358.14 ENERGY: 993300 6388.5646 12167.3197 5030.8104 247.0102 -113602.5302 1201.0831 2.4533 0.0000 35237.7616 -53327.5274 308.7314 -88565.2890 -53140.8701 308.4114 -12358.3952 104.7350 455027.3539 11.6996 9.2884 SMD 993400 -15.1108 -9.6955 -4.34633 0 0 -72.8369 PRESSURE: 993400 -11729.5 308.377 222.484 308.377 -11418.6 -231.881 216.792 -235.535 -13492.4 GPRESSURE: 993400 527.826 230.368 170.2 380.176 1140.39 -106.648 2.64027 -208.848 -1149.5 PRESSAVG: 993400 613.832 -70.2362 18.2992 -70.2362 794.344 -85.4443 18.1572 -92.1417 -1390.41 GPRESSAVG: 993400 609.482 -67.2632 13.7352 -68.0797 797.106 -76.7297 32.4046 -89.2527 -1395.62 ENERGY: 993400 6444.8659 12189.8381 5026.6939 265.2199 -113733.6030 1345.3296 2.5965 0.0000 35104.1656 -53354.8934 307.5609 -88459.0590 -53165.8741 308.2115 -12213.4881 172.9041 455079.2599 5.9218 3.6576 SMD 993500 -14.8388 -9.12251 -4.79407 0 -0 82.3584 PRESSURE: 993500 -11861 -72.8324 78.739 -72.8324 -11512.4 -76.7176 77.6036 -77.979 -13621 GPRESSURE: 993500 332.631 15.9094 -32.9079 -256.859 518.647 -75.1077 -64.928 -15.4659 -1498.08 PRESSAVG: 993500 568.977 -41.0106 64.9223 -41.0106 746.707 -203.733 63.239 -207.679 -1365.08 GPRESSAVG: 993500 571.216 -63.3567 69.0422 -35.2532 740.481 -220.013 59.2503 -214.715 -1362.77 ENERGY: 993500 6367.3673 12255.3759 5051.2448 254.8012 -113653.0868 1277.9899 1.5419 0.0000 35129.6822 -53315.0836 307.7844 -88444.7658 -53131.1006 308.8805 -12331.4458 -215.5999 455135.7227 -16.4668 -17.0235 SMD 993600 -15.0781 -9.44462 -4.60996 0 -0 18.0517 PRESSURE: 993600 -11646.5 -35.9473 -222.825 -35.9473 -11468 81.3917 -212.354 64.6929 -13986.6 GPRESSURE: 993600 707.944 -55.0498 -127.99 -34.4352 274.821 63.0342 -74.2414 113.027 -1637.7 PRESSAVG: 993600 529.981 -7.36799 30.0165 -7.36799 805.377 -46.0412 33.9613 -51.5659 -1346.94 GPRESSAVG: 993600 530.788 11.7053 34.5279 -26.771 804.934 -43.9129 24.4268 -53.5214 -1349.36 ENERGY: 993600 6388.3831 12271.8185 5017.0601 252.5501 -113791.9083 1275.1617 2.6469 0.0000 35239.5421 -53344.7459 308.7470 -88584.2880 -53160.4216 308.7029 -12367.0711 -218.3109 455131.8308 -3.8598 -4.5474 SMD 993700 -14.7483 -8.95923 -4.06865 0 0 -170.345 PRESSURE: 993700 -10968.4 -145.123 99.3121 -145.123 -11567.1 231.975 102.981 222.025 -13554.3 GPRESSURE: 993700 1047.36 -188.389 282.99 -126.268 555.302 341.695 -19.1195 217.595 -1269.12 PRESSAVG: 993700 672.272 -5.55502 95.2292 -5.55502 679.855 -59.0903 102.169 -74.6866 -1348.1 GPRESSAVG: 993700 675.519 -13.8117 95.2248 4.08523 687.353 -56.7223 106.962 -64.9176 -1344.95 ENERGY: 993700 6428.5357 12347.0548 5008.0766 252.7545 -113645.9056 1190.5351 2.5063 0.0000 35140.4044 -53276.0382 307.8784 -88416.4426 -53083.8142 308.9724 -12029.9206 111.1797 454695.9681 1.3429 5.9738 SMD 993800 -14.7858 -9.39279 -3.804 0 0 -262.631 PRESSURE: 993800 -11416.7 -291.491 527.841 -291.491 -11244.9 -222.542 530.318 -232.081 -13898.5 GPRESSURE: 993800 938.036 -157.335 241.331 -300.049 849.945 -82.6891 248.359 98.3518 -1419.66 PRESSAVG: 993800 696.141 -122.184 173.275 -122.184 582.379 24.5154 177.888 14.9488 -1334.59 GPRESSAVG: 993800 703.144 -104.907 164.842 -128.529 590.387 30.5771 180.782 19.3162 -1335.65 ENERGY: 993800 6393.8872 12216.7089 5078.2045 247.8051 -113618.4961 1143.5827 2.7978 0.0000 35218.1656 -53317.3443 308.5597 -88535.5100 -53131.6095 308.2697 -12186.7230 122.7742 454729.0167 -18.6895 -14.0413 SMD 993900 -14.684 -9.17796 -4.54591 0 0 -5.24262 PRESSURE: 993900 -12360.3 -156.747 -235.239 -156.747 -11851.6 -215.054 -240.138 -227.634 -13451.6 GPRESSURE: 993900 204.619 -20.9665 -236.009 -28.4824 652.36 -80.2725 -78.7234 -105.922 -1041.71 PRESSAVG: 993900 598.46 -97.1966 199.567 -97.1966 688.987 -14.8948 198.838 -23.6008 -1254.52 GPRESSAVG: 993900 586.592 -103.617 200.046 -90.3404 689.834 -23.6267 195.279 -30.1657 -1248.95 ENERGY: 993900 6442.0011 12237.8278 5021.1674 248.2785 -113660.7437 1203.8978 1.8746 0.0000 35243.5045 -53262.1920 308.7817 -88505.6965 -53073.1286 309.1666 -12554.5303 -61.5770 454023.1814 10.9750 9.1602 SMD 994000 -14.9021 -9.40834 -4.94947 0 -0 134.604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 994000 -12486 -170.265 139.943 -170.265 -12036.4 -395.309 141.708 -408.856 -13927.3 GPRESSURE: 994000 -114.688 -211.801 268.731 -279.604 329.968 -256.666 84.6989 -240.972 -1467.78 PRESSAVG: 994000 501.751 -139.674 92.2557 -139.674 710.097 -127.3 87.982 -140.658 -1196.23 GPRESSAVG: 994000 511.411 -146.603 93.9836 -132.966 694.57 -125.437 87.851 -148.318 -1202 TIMING: 994000 CPU: 22686.5, 0.0227897/step Wall: 22686.5, 0.0227897/step, 31.6904 hours remaining, 176.097656 MB of memory 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 6305.5080 12303.2256 4981.0825 263.2548 -113345.8539 905.3732 1.8938 0.0000 35428.8040 -53156.7119 310.4051 -88585.5159 -52967.2897 309.3813 -12816.5666 -417.4985 454791.2485 5.2058 1.3257 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 -15.7018 -9.24522 -5.17205 0 -0 211.582 PRESSURE: 994100 -11587.5 -133.916 126.66 -133.916 -11622.7 -107.322 119.988 -107.537 -13456.2 GPRESSURE: 994100 537.553 -63.6034 166.578 -135.178 731.795 -142.379 67.3904 -104.227 -1055.62 PRESSAVG: 994100 537.131 -76.9776 129.053 -76.9776 665.214 -200.084 124.353 -206.546 -1231.59 GPRESSAVG: 994100 530.255 -69.6533 129.098 -82.2937 668.63 -201.643 132.336 -207.093 -1228.98 ENERGY: 994100 6288.3713 12289.8862 5020.2743 247.5994 -113525.6475 1360.7735 2.0146 0.0000 35202.3756 -53114.3526 308.4213 -88316.7282 -52926.4908 309.1699 -12222.1204 71.2439 455058.6026 -9.7467 -10.0322 SMD 994200 -15.5691 -9.19683 -4.60519 0 -0 14.3084 PRESSURE: 994200 -11862.7 56.9359 79.7824 56.9359 -11573.4 -38.5659 77.4273 -40.1442 -13576.8 GPRESSURE: 994200 409.024 106.877 108.042 254.142 944.266 -42.8337 135.77 -76.2657 -1224.54 PRESSAVG: 994200 598.13 -95.4729 87.7958 -95.4729 732.276 -111.286 82.4915 -115.346 -1300.96 GPRESSAVG: 994200 600.487 -97.6834 81.6005 -91.3118 733.646 -109.777 78.6813 -108.825 -1307.43 ENERGY: 994200 6436.6398 12251.3231 5003.1161 234.1121 -113495.4947 1256.6835 3.3311 0.0000 35203.6670 -53106.6220 308.4326 -88310.2890 -52916.4753 309.4313 -12337.6357 42.9174 455689.7537 9.8156 8.9012 SMD 994300 -15.0004 -8.75482 -4.12226 0 0 -153.807 PRESSURE: 994300 -11262.6 -213.587 295.236 -213.587 -11142.7 -69.1475 287.862 -66.6356 -13234.8 GPRESSURE: 994300 710.967 -185.16 290.183 -27.4205 804.531 6.83109 378.12 158.991 -1345.15 PRESSAVG: 994300 537.838 -50.6367 178.376 -50.6367 686.749 -37.3754 173.616 -36.9144 -1137.45 GPRESSAVG: 994300 539.089 -43.5412 189.041 -58.7897 682.047 -38.8975 171.916 -31.1986 -1136.98 ENERGY: 994300 6403.4912 12187.9518 5037.7341 257.6125 -113649.1739 1394.6338 2.6223 0.0000 35309.0128 -53056.1155 309.3556 -88365.1282 -52869.6096 309.8369 -11880.0452 56.7809 456145.0882 29.0469 28.0519 SMD 994400 -14.8843 -9.32065 -4.5008 0 0 -22.6492 PRESSURE: 994400 -11509.4 -258.117 -4.66263 -258.117 -11417.3 -257.245 -12.6428 -261.144 -13371.6 GPRESSURE: 994400 404.136 -394.571 116.288 -156.887 366.255 -136.763 2.65431 -119.681 -1481.24 PRESSAVG: 994400 563.775 -0.670929 191.014 -0.670929 746.9 -110.714 183.713 -110.833 -1335.39 GPRESSAVG: 994400 561.089 -6.22874 179.33 8.90448 749.129 -116.247 190.384 -113.003 -1340.83 ENERGY: 994400 6372.2497 12302.9976 5016.5411 257.0023 -113589.3152 1104.8596 2.0103 0.0000 35352.0813 -53181.5732 309.7329 -88533.6545 -52989.3303 309.4123 -12099.4271 -236.9491 456002.7203 -8.2374 -10.2033 SMD 994500 -14.5747 -9.29746 -4.89059 0 -0 112.415 PRESSURE: 994500 -11838.7 -343.709 266.33 -343.709 -11370.7 -473.934 255.348 -481.131 -13470 GPRESSURE: 994500 217.132 -188.927 163.129 -142.249 488.475 -147.007 80.7104 -214.279 -1344.5 PRESSAVG: 994500 579.51 -51.6515 79.3118 -51.6515 753.968 -58.0651 68.3818 -63.7821 -1387.67 GPRESSAVG: 994500 583.54 -49.8423 85.4527 -55.2602 759.051 -47.7736 70.2071 -61.0152 -1375.91 ENERGY: 994500 6320.9283 12373.9585 5021.0767 241.8705 -113468.2081 1041.5032 2.2008 0.0000 35361.2470 -53105.4231 309.8133 -88466.6701 -52914.1149 309.2600 -12226.4408 -212.9650 455975.1919 -18.0637 -11.1061 SMD 994600 -14.1148 -9.40007 -4.94756 0 -0 131.856 PRESSURE: 994600 -11311 13.0503 -32.915 13.0503 -11497.7 -237.491 -36.6793 -253.174 -13381 GPRESSURE: 994600 810.41 67.8994 40.8825 -81.5479 795.43 -234.938 -37.5623 -109.507 -1347.92 PRESSAVG: 994600 556.203 19.3825 145.117 19.3825 794.762 -149.022 135.294 -162.611 -1294.11 GPRESSAVG: 994600 551.779 18.9366 145.19 20.3088 799.95 -156.516 121.888 -154.706 -1299.22 ENERGY: 994600 6437.0829 12224.9702 5058.7169 260.1959 -113364.8514 1106.5133 2.4359 0.0000 35170.8728 -53104.0635 308.1453 -88274.9363 -52919.3210 309.0049 -12063.2449 85.9725 455645.7974 18.9525 17.5028 SMD 994700 -14.3915 -9.2448 -4.36765 0 0 -69.9491 PRESSURE: 994700 -12297.7 -98.6377 -3.3297 -98.6377 -12167.8 -53.5595 -0.200928 -61.1409 -13251.6 GPRESSURE: 994700 64.0455 -68.9911 188.678 -229.007 514.866 89.6734 129.449 -124.739 -1195.88 PRESSAVG: 994700 601.582 -25.3818 234.981 -25.3818 543.346 -106.309 234.324 -116.173 -1257.59 GPRESSAVG: 994700 599.791 -19.4223 235.155 -28.493 543.306 -104.743 236.713 -108.11 -1249.23 ENERGY: 994700 6484.5880 12188.5503 5038.3184 228.0597 -113399.4628 1106.5622 1.3437 0.0000 35205.6272 -53146.4133 308.4498 -88352.0405 -52956.3288 309.2482 -12572.3639 -205.6545 456103.6571 -37.5530 -35.3789 SMD 994800 -14.8683 -9.30349 -4.06237 0 0 -176.347 PRESSURE: 994800 -11688.1 91.0994 -174.941 91.0994 -11763.3 22.2073 -170.824 15.0036 -13250.6 GPRESSURE: 994800 573.193 -50.0763 41.3769 -39.3423 568.803 32.4603 38.7832 -77.8579 -1163.52 PRESSAVG: 994800 684.827 -65.902 77.3363 -65.902 655.592 -22.6233 80.1238 -28.6024 -1192.64 GPRESSAVG: 994800 688.412 -69.3574 69.1589 -74.3406 648.267 -22.3382 86.9869 -42.4536 -1193.81 ENERGY: 994800 6513.1417 12230.1687 5025.0981 256.0316 -113378.9310 1096.4571 2.2969 0.0000 35092.9218 -53162.8151 307.4624 -88255.7368 -52984.0835 309.9453 -12233.9934 -7.1749 455312.9802 49.2600 47.6223 SMD 994900 -14.9204 -9.21158 -4.05523 0 0 -179.177 PRESSURE: 994900 -11339.8 -402.883 256.136 -402.883 -11956.8 6.75656 257.793 -13.1559 -13297.3 GPRESSURE: 994900 724.238 -275.106 237.316 -321.399 450.072 120.986 233.803 -32.8053 -1337.16 PRESSAVG: 994900 734.92 -61.7896 87.7323 -61.7896 599.878 -26.0997 89.6393 -40.5977 -1344.71 GPRESSAVG: 994900 723.536 -74.4515 91.3471 -47.1324 598.728 -34.8509 86.6977 -43.9135 -1347.55 ENERGY: 994900 6435.9138 12221.8149 5009.7797 261.9939 -113255.2397 1019.9451 2.5129 0.0000 35153.8676 -53149.4118 307.9963 -88303.2794 -52964.6340 309.5435 -12197.9513 -54.2844 455427.8701 -3.3043 -8.4294 SMD 995000 -14.8418 -8.89046 -4.34147 0 0 -80.0848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 995000 -11994 -657.141 29.7823 -657.141 -11983.2 -61.7481 31.3236 -82.7328 -13411.3 GPRESSURE: 995000 258.721 -349.332 57.0562 -270.273 352.185 76.8394 -136.294 77.7442 -1576.05 PRESSAVG: 995000 652.255 -19.5007 42.4194 -19.5007 525.713 -10.2011 43.139 -32.3506 -1272.58 GPRESSAVG: 995000 664.414 -4.57195 41.8508 -27.3756 530.311 -2.24058 43.4118 -22.6948 -1286.53 TIMING: 995000 CPU: 22709.3, 0.0227975/step Wall: 22709.3, 0.0227975/step, 31.6948 hours remaining, 176.097656 MB of memory 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 6377.9534 12230.0216 5035.0427 233.9893 -113086.8365 811.0006 2.0266 0.0000 35355.4034 -53041.3989 309.7621 -88396.8023 -52859.1340 309.6588 -12462.8471 -321.7161 456922.3107 -31.5380 -30.6018 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 -14.9306 -8.92548 -4.55904 0 0 -4.85111 PRESSURE: 995100 -11319.9 54.7598 195.706 54.7598 -11771 -580.573 196.34 -595.541 -13411 GPRESSURE: 995100 603.387 181.122 148.024 63.0993 573.984 -202.238 22.3461 -418.334 -1425.3 PRESSAVG: 995100 577.186 -11.2595 113.648 -11.2595 583.001 -22.3241 115.4 -39.5038 -1185.14 GPRESSAVG: 995100 565.78 -20.5652 113.795 -2.77261 581.762 -14.1894 113.83 -47.4428 -1172.23 ENERGY: 995100 6386.6162 12255.3422 5021.7296 254.3559 -113563.7094 1257.2486 3.2281 0.0000 35287.3643 -53097.8247 309.1659 -88385.1890 -52905.7294 309.4296 -12167.3039 -82.6423 456282.6962 -8.3164 -8.2302 SMD 995200 -15.2842 -9.09899 -4.60355 0 -0 10.2661 PRESSURE: 995200 -11698.6 -8.67064 -101.353 -8.67064 -12229.9 -372.681 -100.74 -378.501 -13395.6 GPRESSURE: 995200 510.49 12.2751 47.2773 -55.468 152.996 -398.091 52.7047 -445.012 -1167.23 PRESSAVG: 995200 559.895 27.6769 93.9957 27.6769 549.019 -158.66 94.0962 -170.466 -1222.51 GPRESSAVG: 995200 563.947 35.2305 99.5007 12.6113 555 -170.61 93.8414 -167.591 -1225.88 ENERGY: 995200 6348.5105 12156.9763 5016.6072 251.2291 -113105.6479 1112.6864 3.0741 0.0000 35066.0991 -53150.4652 307.2274 -88216.5643 -52963.9330 308.3221 -12441.3579 -167.9163 455665.2485 -37.8672 -35.6443 SMD 995300 -14.8758 -9.68258 -4.55697 0 0 -6.26372 PRESSURE: 995300 -11066 -122.527 389.465 -122.527 -11450.3 -326.184 398.37 -330.685 -13145.6 GPRESSURE: 995300 1195.33 142.457 133.875 -128.326 932.359 -260.957 152.597 -264.593 -1069.58 PRESSAVG: 995300 700.241 -37.4299 103.49 -37.4299 509.233 -154.813 108.335 -157.115 -1206.95 GPRESSAVG: 995300 701.856 -38.9099 94.0895 -29.9147 503.465 -152.254 111.669 -149.32 -1206.64 ENERGY: 995300 6374.8709 12157.3501 5014.3918 229.9331 -113416.6162 1210.7805 2.7322 0.0000 35259.0403 -53167.5174 308.9178 -88426.5576 -52987.6144 308.5045 -11887.3019 352.7039 455513.1664 0.8396 -0.4406 SMD 995400 -14.6326 -9.23538 -4.31211 0 0 -91.6752 PRESSURE: 995400 -12230.6 -27.7879 170.448 -27.7879 -12166.6 -223.321 179.892 -234.067 -12913.8 GPRESSURE: 995400 101.907 -191.072 222.451 -92.8139 214.619 -49.2649 50.0687 -192.46 -1194.49 PRESSAVG: 995400 602.348 -7.1846 129.922 -7.1846 635.138 -114.791 139.935 -124.396 -1243.24 GPRESSAVG: 995400 611.139 -12.6295 140.487 -2.70864 629.046 -107.247 140.454 -141.877 -1250.06 ENERGY: 995400 6393.3343 12157.0576 5045.3168 237.2062 -113385.1041 925.4980 2.1733 0.0000 35415.1840 -53209.3339 310.2858 -88624.5179 -53020.5294 308.8174 -12436.9968 -292.6548 455787.5605 -1.9167 -3.2930 SMD 995500 -14.8923 -9.5709 -4.49191 0 0 -29.5581 PRESSURE: 995500 -10890.1 379.635 -152.413 379.635 -11356.2 -517.985 -139.126 -525.252 -13435.4 GPRESSURE: 995500 1117.44 397.75 67.2953 269.22 848.561 -431.538 6.75584 -249.886 -1229.12 PRESSAVG: 995500 718.028 -37.2722 137.086 -37.2722 663.466 -142.624 147.518 -154.276 -1305.29 GPRESSAVG: 995500 703.432 -33.8907 134.345 -49.6629 671.002 -150.796 141.295 -136.818 -1297.99 ENERGY: 995500 6369.0844 12123.1630 5030.3448 248.6211 -113393.4898 1135.6025 3.2598 0.0000 35138.0167 -53345.3976 307.8574 -88483.4143 -53159.0220 308.9734 -11893.8809 245.6257 455489.3614 25.4021 25.4822 SMD 995600 -14.5935 -9.15541 -4.84918 0 -0 94.2071 PRESSURE: 995600 -11493.6 -334.539 30.59 -334.539 -12021.7 -300.368 34.1838 -310.037 -13289.1 GPRESSURE: 995600 572.596 -32.2124 -30.5108 -24.7702 449.755 -8.39694 -12.4554 -189.955 -1288.3 PRESSAVG: 995600 713.26 -78.7075 58.6831 -78.7075 614.584 -103.617 68.8049 -108.64 -1287.02 GPRESSAVG: 995600 719.807 -85.4258 49.6933 -73.7636 621.131 -98.8807 71.6379 -113.137 -1292.24 ENERGY: 995600 6387.0885 12039.9141 4999.9346 250.4021 -113665.1325 1200.1414 3.2879 0.0000 35423.2557 -53361.1081 310.3565 -88784.3638 -53171.7762 308.9681 -12268.1473 -88.6511 456196.7304 13.6070 16.2334 SMD 995700 -14.7625 -8.75742 -5.18709 0 -0 211.246 PRESSURE: 995700 -11151.6 -48.6137 -117.794 -48.6137 -11886.7 -320.617 -114.955 -322.055 -13634.2 GPRESSURE: 995700 826.578 34.4552 -112.36 -107.535 570.497 -65.9377 -73.5414 -180.729 -1356.34 PRESSAVG: 995700 618.474 -36.157 127.242 -36.157 636.273 -158.804 129.91 -163.718 -1274.27 GPRESSAVG: 995700 620.857 -32.1964 141.976 -25.3391 627.098 -151.983 128.07 -167.332 -1274.26 ENERGY: 995700 6441.9399 12278.1742 4969.4018 231.1287 -113337.6889 1156.0416 2.3790 0.0000 34930.5971 -53328.0266 306.0402 -88258.6237 -53145.9583 308.1567 -12224.1399 13.5786 456612.9055 -6.5065 -8.7679 SMD 995800 -15.2137 -9.10718 -5.19475 0 -0 213.56 PRESSURE: 995800 -11545.2 2.64893 -177.567 2.64893 -11414.6 -457.784 -178.027 -453.381 -13580.7 GPRESSURE: 995800 808.832 -219.112 -35.0443 -117.312 1082.25 -393.195 -129.688 -92.2561 -1235.56 PRESSAVG: 995800 701.076 -23.9779 46.1429 -23.9779 750.482 -164.731 47.0661 -164.485 -1435.7 GPRESSAVG: 995800 705.806 -29.6145 40.9134 -28.0879 753.796 -168.838 39.6658 -168.86 -1433.53 ENERGY: 995800 6377.1042 12226.5335 5017.2009 250.0971 -113651.8983 1448.4822 2.0586 0.0000 35014.9046 -53315.5173 306.7788 -88330.4219 -53133.3068 308.3642 -12180.1868 218.5078 454735.6375 5.2868 8.6896 SMD 995900 -15.3363 -9.13934 -4.64749 0 -0 23.098 PRESSURE: 995900 -11995.2 -126.78 87.8558 -126.78 -12370.6 -556.484 100.066 -549.883 -13943.8 GPRESSURE: 995900 127.312 -210.761 -9.9563 -305.319 -34.2579 -298.189 73.2636 -309.667 -1628.97 PRESSAVG: 995900 782.037 -31.2404 36.9743 -31.2404 642.498 -130.532 41.5986 -124.666 -1417.66 GPRESSAVG: 995900 781.325 -27.9984 34.3386 -37.5303 641.705 -135.585 47.3898 -122.807 -1416 ENERGY: 995900 6387.6525 12335.5229 5004.0954 252.9719 -113251.6588 968.9693 2.0555 0.0000 34975.3953 -53324.9960 306.4327 -88300.3913 -53138.7144 307.8167 -12769.8371 -511.9724 454773.7187 2.2914 2.3428 SMD 996000 -14.9817 -9.55544 -3.88359 0 0 -242.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 996000 -11935.8 71.8768 -245.717 71.8768 -11841 -180.857 -233.647 -180.958 -13421.3 GPRESSURE: 996000 329.235 176.243 -109.45 29.2989 829.395 -119.407 -208.931 -47.2579 -1370.93 PRESSAVG: 996000 579.466 -64.0641 23.3022 -64.0641 633.903 -208.86 34.2706 -203.003 -1250.8 GPRESSAVG: 996000 572.17 -63.4676 22.2539 -51.1193 635.828 -212.753 45.385 -206.35 -1245.2 TIMING: 996000 CPU: 22732.1, 0.0228347/step Wall: 22732.1, 0.0228347/step, 31.7403 hours remaining, 176.097656 MB of memory 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 6404.5228 12103.8117 5017.7526 259.1746 -113351.9376 1121.3593 1.5497 0.0000 35149.7364 -53294.0306 307.9601 -88443.7670 -53117.8029 308.0970 -12399.3931 -70.7665 455212.8400 -12.4781 -12.4007 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 -14.5045 -9.53544 -4.50992 0 0 -25.3873 PRESSURE: 996100 -11890.2 -104.829 -223.772 -104.829 -11367.7 -272.978 -211.017 -279.708 -13475.5 GPRESSURE: 996100 602.595 179.618 -31.7729 4.62277 897.42 -157.054 -208.045 -294.791 -1525.94 PRESSAVG: 996100 620.645 -95.2301 122.294 -95.2301 750.787 -156.616 135.316 -161.77 -1301.2 GPRESSAVG: 996100 625.633 -91.0097 129.695 -108.533 742.238 -160.905 129.4 -160.224 -1306.98 ENERGY: 996100 6396.6175 12322.8287 5078.6747 254.4668 -113624.3780 1103.2781 2.0111 0.0000 35203.9228 -53262.5785 308.4349 -88466.5012 -53083.7269 308.9958 -12244.4370 -8.6410 454355.2063 23.4120 20.2977 SMD 996200 -14.0853 -9.33415 -4.38529 0 0 -69.0292 PRESSURE: 996200 -11700.9 45.8298 60.2226 45.8298 -12358 -320.568 74.8208 -322.932 -13374.7 GPRESSURE: 996200 318.301 167.48 122.963 111.671 66.9664 -471.129 75.7786 -136.133 -1549.11 PRESSAVG: 996200 617.035 118.252 115.038 118.252 636.39 -166.633 127.285 -169.831 -1317.09 GPRESSAVG: 996200 613.975 124.663 109.924 120.364 638.662 -155.284 134.11 -159.471 -1316.98 ENERGY: 996200 6521.1895 12135.6429 5017.3844 237.0211 -113179.8012 989.3082 1.2727 0.0000 35086.2901 -53191.6923 307.4043 -88277.9825 -53014.3860 308.9801 -12477.8802 -387.9468 456708.1978 -21.2222 -21.4486 LDB: ============= START OF LOAD BALANCING ============== 22745.4 LDB: ============== END OF LOAD BALANCING =============== 22745.4 SMD 996300 -14.1377 -9.45514 -4.53814 0 0 -16.2801 PRESSURE: 996300 -11247.9 141.081 329.726 141.081 -11507.5 -142.692 338.604 -158.273 -13463.5 GPRESSURE: 996300 939.849 27.3688 197.558 116.979 935.21 -133.303 251.568 -49.0115 -983.914 PRESSAVG: 996300 686.631 39.9454 165.737 39.9454 626.657 -124.234 176.092 -133.159 -1336.27 GPRESSAVG: 996300 685.456 29.3045 168.975 56.2239 630.582 -126.696 158.077 -144.186 -1336.07 ENERGY: 996300 6339.8435 12245.2557 5039.8714 239.8486 -113636.6047 1201.5044 1.4059 0.0000 35335.7962 -53233.0789 309.5903 -88568.8751 -53046.0630 309.2733 -12072.9828 297.0484 454970.6301 -7.6617 -6.6761 LDB: ============= START OF LOAD BALANCING ============== 22747.7 LDB: TIME 22747.7 LOAD: AVG 1.56512 MAX 1.60481 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28781 LDB: TIME 22747.7 LOAD: AVG 1.56512 MAX 1.60481 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28781 LDB: ============== END OF LOAD BALANCING =============== 22747.7 SMD 996400 -14.4839 -9.44761 -4.6551 0 -0 24.0033 PRESSURE: 996400 -12464.5 322.487 535.81 322.487 -12135.5 -137.604 549.365 -157.299 -14288.8 GPRESSURE: 996400 -256.587 314.251 170.405 212.097 -2.85857 -112.117 201.291 80.7556 -2048.31 PRESSAVG: 996400 687.576 143.928 197.789 143.928 607.549 -41.716 206.717 -55.2519 -1218.11 GPRESSAVG: 996400 689.028 157.354 191.164 131.401 606.839 -33.2556 206.82 -53.5027 -1210.73 ENERGY: 996400 6377.2733 12187.5506 4977.3452 225.7456 -113227.4109 874.5918 2.0930 0.0000 35265.7855 -53317.0259 308.9769 -88582.8114 -53128.3798 309.0127 -12962.9387 -769.2536 456610.3668 25.6718 28.3800 SMD 996500 -14.9458 -9.33476 -4.24988 0 0 -117.113 PRESSURE: 996500 -11277.9 262.814 334.272 262.814 -11468.9 -331.333 350.587 -352.333 -13178.9 GPRESSURE: 996500 923.812 266.584 210.79 231.418 804.087 -158.437 266.233 -93.5007 -1199.18 PRESSAVG: 996500 679.297 10.9819 217.658 10.9819 574.529 -131.004 234.06 -151.605 -1269.33 GPRESSAVG: 996500 685.165 2.14597 216.972 3.20014 580.101 -133.638 241.634 -147.931 -1277.44 ENERGY: 996500 6503.5394 12202.2277 5006.2926 236.7486 -113831.3805 1506.5536 1.5974 0.0000 35092.2614 -53282.1598 307.4566 -88374.4211 -53111.3366 309.6444 -11975.2115 176.2390 455661.3199 -5.1697 -4.0592 SMD 996600 -15.1466 -8.99114 -4.18695 0 0 -139.323 PRESSURE: 996600 -11684 295.771 261.887 295.771 -11721.9 -226.325 281.715 -234.797 -13272.5 GPRESSURE: 996600 613.806 140.508 -26.7424 303.003 596.625 -194.022 5.76661 -61.2368 -1041.39 PRESSAVG: 996600 621.476 35.1294 71.2566 35.1294 604.278 -86.1918 87.7553 -101.258 -1247.6 GPRESSAVG: 996600 614.069 46.2464 77.8308 41.0905 598.587 -95.7311 89.071 -94.4764 -1243.34 ENERGY: 996600 6309.7211 12401.9132 4981.4937 250.9116 -113613.8655 1217.2536 1.4800 0.0000 35163.6379 -53287.4544 308.0819 -88451.0923 -53097.9171 309.0968 -12226.1727 56.3467 456767.5534 -7.2816 -10.2291 SMD 996700 -15.1255 -9.46087 -4.05393 0 0 -185.88 PRESSURE: 996700 -11315.1 151.989 355.61 151.989 -11773.5 -78.6963 386.878 -94.7582 -13149.3 GPRESSURE: 996700 576.405 -54.7175 255.707 -37.8325 478.428 -36.8017 379.554 -82.6125 -1221.69 PRESSAVG: 996700 685.906 98.3108 183.735 98.3108 741.458 -14.2499 211.985 -23.3309 -1368 GPRESSAVG: 996700 678.37 91.3955 187.264 106.814 739.599 -4.50226 199.121 -36.4563 -1364.54 ENERGY: 996700 6460.3739 12330.6757 4989.2451 260.7341 -113644.4701 1294.4260 3.9217 0.0000 35121.1210 -53183.9726 307.7094 -88305.0936 -53007.2844 309.0409 -12079.3174 -55.6185 456105.9619 19.7887 17.8097 SMD 996800 -14.8468 -9.23045 -4.44302 0 0 -51.0585 PRESSURE: 996800 -11285.5 167.128 239.098 167.128 -11399.4 -189.56 260.048 -202.966 -13357.8 GPRESSURE: 996800 458.165 64.6627 190.049 -36.1748 821.641 -139.759 392.813 -27.2461 -1617.78 PRESSAVG: 996800 682.956 56.9375 133.894 56.9375 684.345 -95.3806 158.252 -109.33 -1315.66 GPRESSAVG: 996800 687.296 49.6394 124.06 54.5828 679.151 -103.899 170.284 -102.965 -1325.99 ENERGY: 996800 6408.1558 12239.7425 5044.3213 257.0396 -113364.1748 1022.5708 3.2373 0.0000 35245.5678 -53143.5397 308.7997 -88389.1075 -52958.6760 308.6162 -12014.2527 -112.6566 455554.1777 17.2126 13.4845 SMD 996900 -14.5934 -9.37861 -4.86906 0 -0 96.5954 PRESSURE: 996900 -11801.7 241.343 206.067 241.343 -11663.1 193.657 227.213 185.181 -13342 GPRESSURE: 996900 263.141 87.0061 210.13 240.856 699.606 227.278 40.9797 140.941 -1337.54 PRESSAVG: 996900 577.796 67.2092 178.075 67.2092 648.474 11.493 193.732 -1.08716 -1317.18 GPRESSAVG: 996900 588.064 72.7484 196.199 60.0048 657.655 18.9817 190.074 -9.90584 -1313.03 ENERGY: 996900 6459.1898 12194.3695 5092.0737 257.0665 -113729.5660 1257.5166 3.7710 0.0000 35320.1076 -53145.4712 309.4528 -88465.5789 -52957.4326 309.3902 -12268.9285 -124.9324 455106.0918 -30.3039 -22.4381 SMD 997000 -15.2784 -9.58327 -5.0278 0 -0 151.394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 997000 -11938.4 200.379 238.749 200.379 -12092.3 -34.0444 267.58 -40.9182 -13376.8 GPRESSURE: 997000 492.613 145.363 150.04 177.631 236.448 124.217 205.782 58.6502 -1421.51 PRESSAVG: 997000 666.248 33.3251 93.7241 33.3251 652.996 -57.5811 119.816 -63.5738 -1307.91 GPRESSAVG: 997000 665.39 29.4251 85.4603 36.3555 659.071 -57.8898 127.822 -60.6648 -1310.62 TIMING: 997000 CPU: 22755, 0.0228786/step Wall: 22755, 0.0228786/step, 31.7949 hours remaining, 176.097656 MB of memory 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 6461.0319 12140.0487 4970.5784 256.7843 -113350.3652 1111.7861 5.4887 0.0000 35400.2207 -53004.4263 310.1547 -88404.6470 -52820.1058 309.0981 -12469.1645 -230.8176 455646.3048 3.7796 4.6123 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 -15.3631 -9.42673 -4.71205 0 -0 41.359 PRESSURE: 997100 -11564.4 2.07179 168.924 2.07179 -11248 -38.311 194.654 -44.447 -13528.5 GPRESSURE: 997100 772.375 -60.0053 419.485 -22.2809 988.694 -61.4843 100.688 180.537 -1472.98 PRESSAVG: 997100 759.063 71.1789 272.028 71.1789 575.59 -68.4496 298.999 -73.863 -1257.89 GPRESSAVG: 997100 755.072 76.5945 268.98 72.639 565.054 -79.5968 292.18 -65.603 -1251.97 ENERGY: 997100 6388.3741 12339.2302 5077.1070 232.4431 -113417.2871 1125.9975 4.0070 0.0000 35304.0030 -52946.1252 309.3117 -88250.1282 -52765.6854 309.9298 -12113.6528 96.0296 454336.0169 25.5894 22.7199 SMD 997200 -15.4216 -9.59672 -4.52142 0 0 -25.215 PRESSURE: 997200 -11318.5 285.074 -216.744 285.074 -11662.6 -123.981 -194.14 -124.043 -13595.9 GPRESSURE: 997200 1192.42 87.2166 -51.0192 112.488 805.044 54.8356 -64.787 -0.337039 -1450.59 PRESSAVG: 997200 665.199 14.6304 93.4617 14.6304 664.602 -60.0233 117.062 -64.0935 -1303.35 GPRESSAVG: 997200 668.351 19.9378 91.6016 9.89708 679.9 -49.9955 118.902 -77.472 -1304.94 ENERGY: 997200 6289.0908 12398.3130 5063.5887 245.9672 -113455.3257 1274.3299 3.4296 0.0000 35345.7301 -52834.8764 309.6773 -88180.6065 -52649.4266 310.7342 -12192.3162 182.2920 454449.2903 8.8154 14.4367 SMD 997300 -15.3793 -9.73543 -4.42521 0 0 -58.9851 PRESSURE: 997300 -10966 -275.993 -87.1416 -275.993 -11648.9 -256.471 -61.7183 -265.723 -13625.1 GPRESSURE: 997300 1397.39 -45.816 -29.5703 -173.716 944.44 -233.964 64.0789 -300.368 -1281.34 PRESSAVG: 997300 680.025 -24.3055 142.347 -24.3055 751.722 -46.8431 167.175 -52.2091 -1494.32 GPRESSAVG: 997300 678.782 -30.2911 140.829 -27.0446 743.708 -49.7889 175.506 -51.7359 -1490.23 ENERGY: 997300 6355.1741 12171.2227 5017.2697 262.8443 -113682.2009 1519.1911 2.7120 0.0000 35514.6748 -52839.1122 311.1575 -88353.7870 -52650.8110 310.7717 -12080.0115 353.4981 453981.8555 -20.8587 -22.5807 SMD 997400 -14.776 -9.57142 -4.10375 0 0 -171.004 PRESSURE: 997400 -11492.6 -41.9775 156.627 -41.9775 -12183.7 -15.8416 174.388 -35.172 -14050.4 GPRESSURE: 997400 591.016 -9.60621 155.98 -172.843 451.166 156.506 152.479 -72.7691 -1733.02 PRESSAVG: 997400 782.874 -7.31809 143.376 -7.31809 810.643 -57.28 165.463 -71.307 -1473.79 GPRESSAVG: 997400 766.656 -15.0577 146.688 -4.98271 807.28 -58.3505 158.29 -66.924 -1482.44 ENERGY: 997400 6453.5874 12276.1154 5064.0198 254.7345 -113317.3566 1167.4731 2.3531 0.0000 35177.8726 -52921.2006 308.2066 -88099.0732 -52739.7217 310.7159 -12575.5764 -230.2792 454748.0548 39.9100 30.4972 SMD 997500 -14.4636 -9.92212 -4.20646 0 0 -135.673 PRESSURE: 997500 -11437.3 107.386 138.873 107.386 -11135.2 -448.193 159.524 -462.696 -13553.4 GPRESSURE: 997500 773.524 -93.38 158.02 -174.147 920.011 -198.477 -64.1555 -190.031 -1296.94 PRESSAVG: 997500 674.339 -108.582 103.093 -108.582 799.541 -171.868 121.852 -189.182 -1441.37 GPRESSAVG: 997500 679.749 -95.8328 110.255 -102.848 792.428 -179.123 106.511 -181.594 -1432.41 ENERGY: 997500 6369.1437 12422.8217 5056.7194 251.9579 -113161.4778 1025.9606 3.2560 0.0000 35037.6175 -52994.0010 306.9778 -88031.6185 -52809.7913 309.3924 -12041.9719 132.1979 454850.5931 10.8356 13.2566 SMD 997600 -14.4518 -9.85618 -4.29683 0 0 -104.626 PRESSURE: 997600 -10947.9 -22.1238 371.01 -22.1238 -11244.9 -261.754 399.413 -277.069 -13183.4 GPRESSURE: 997600 981.715 49.5544 215.329 -155.081 1198.58 -121.394 459.605 -142.438 -1273.3 PRESSAVG: 997600 661.508 -21.8326 125.506 -21.8326 775.062 -137.904 148.391 -151.49 -1461.1 GPRESSAVG: 997600 668 -22.2061 119.914 -27.9389 782.242 -129.39 166.46 -161.715 -1463.27 ENERGY: 997600 6339.1314 12181.6353 5060.9338 239.0020 -113475.8551 1270.7258 4.0037 0.0000 35447.2824 -52933.1407 310.5670 -88380.4231 -52750.1558 309.6306 -11792.0756 302.3322 454480.0104 -8.1771 -4.3409 SMD 997700 -14.3341 -9.19064 -4.03564 0 0 -195.71 PRESSURE: 997700 -11517.3 -264.58 51.4706 -264.58 -11611 -394.59 78.1106 -418.32 -13609.7 GPRESSURE: 997700 689.504 -285.744 -34.4475 -222.306 594.521 -275.822 84.4908 -307.042 -1329.37 PRESSAVG: 997700 669.816 -107.471 23.5821 -107.471 747.461 -123.842 54.0045 -143.474 -1454.33 GPRESSAVG: 997700 670.21 -102.72 19.3978 -101.816 746.86 -118.665 46.2969 -137.007 -1463.78 ENERGY: 997700 6350.3060 12251.1329 5085.0854 245.4695 -113800.8811 1390.6098 3.7260 0.0000 35442.9349 -53031.6166 310.5290 -88474.5514 -52838.3230 310.1953 -12245.9786 -15.1139 455006.5659 -12.3504 -15.5686 SMD 997800 -14.5705 -9.40743 -4.13106 0 0 -162.907 PRESSURE: 997800 -11511.6 -350.776 236.65 -350.776 -11168.3 -53.6674 259.36 -82.8017 -13671.6 GPRESSURE: 997800 585.027 12.4807 54.4063 -29.1765 935.188 -105.409 186.901 17.0041 -1229.58 PRESSAVG: 997800 763.315 -124.905 127.275 -124.905 714.761 -233.093 151.646 -262.908 -1485.07 GPRESSAVG: 997800 765.355 -134.681 134.063 -125.494 715.878 -238.592 143.088 -270.483 -1475.66 ENERGY: 997800 6422.6178 12230.2597 5076.2801 254.7008 -113733.6114 1429.9145 4.1284 0.0000 35170.2919 -53145.4182 308.1402 -88315.7101 -52956.1243 309.6211 -12117.1627 96.8791 455748.5199 -2.3328 1.8559 SMD 997900 -14.871 -9.31925 -4.17342 0 0 -148.54 PRESSURE: 997900 -11668.1 26.6798 399.46 26.6798 -11708.7 -343.237 414.886 -370.014 -13644.6 GPRESSURE: 997900 53.2836 -79.0188 93.4497 97.9097 227.203 -78.974 343.616 -202.474 -1682.6 PRESSAVG: 997900 718.833 -63.7436 151.67 -63.7436 701.102 -102.944 169.894 -129.521 -1269.93 GPRESSAVG: 997900 716.041 -62.3414 140.297 -56.487 699.184 -98.4838 188.394 -119.528 -1268.27 ENERGY: 997900 6406.2507 12467.4284 5078.1256 236.5773 -113325.3468 981.0545 2.7192 0.0000 35120.2114 -53032.9797 307.7014 -88153.1911 -52848.3101 309.0860 -12340.4613 -467.3706 456260.7521 50.0025 48.9835 SMD 998000 -15.3913 -9.52129 -4.47956 0 0 -42.5361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 998000 -11320.7 -85.4355 88.0438 -85.4355 -11455.3 -180.117 108.445 -194.488 -13314.3 GPRESSURE: 998000 800.368 -43.7767 90.277 -134.028 683.671 -100.27 163.19 -79.9211 -1067.21 PRESSAVG: 998000 686.328 8.29077 119.578 8.29077 595.615 -5.19419 138.011 -27.86 -1327.45 GPRESSAVG: 998000 687.94 3.06725 124.327 1.64887 598.292 -9.11357 134.061 -35.3079 -1324.93 TIMING: 998000 CPU: 22777.9, 0.0229054/step Wall: 22777.9, 0.0229054/step, 31.8257 hours remaining, 176.097656 MB of memory 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 6309.5241 12321.1774 5106.5246 248.1041 -113530.0402 1253.9417 2.5428 0.0000 35324.8823 -52963.3433 309.4946 -88288.2256 -52776.0166 309.5901 -12030.0756 138.9432 456240.4656 -15.1700 -12.8983 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 -15.3326 -9.43606 -4.11486 0 0 -169.577 PRESSURE: 998100 -11401.9 -126.393 379.831 -126.393 -11422.7 -53.832 405.694 -66.5853 -13602.2 GPRESSURE: 998100 753.173 -190.664 -3.64653 -139.502 705.674 -79.5331 284.941 -13.1381 -1372.1 PRESSAVG: 998100 807.131 -126.161 26.7447 -126.161 631.03 -102.212 50.5366 -116.294 -1370.16 GPRESSAVG: 998100 810.114 -124.825 29.8069 -125.051 641.01 -111.678 46.139 -122.082 -1377.7 ENERGY: 998100 6353.7788 12255.0256 5057.9071 243.6889 -113544.9958 1300.7041 3.5591 0.0000 35354.1132 -52976.2190 309.7508 -88330.3322 -52788.5390 310.7117 -12142.2823 28.9162 455299.3966 22.6668 24.4750 SMD 998200 -14.7038 -8.82636 -4.42013 0 0 -63.8766 PRESSURE: 998200 -10741.7 94.5894 430.207 94.5894 -11795.8 -141.853 445.219 -158.061 -13565.1 GPRESSURE: 998200 1132.01 1.61428 388.181 2.54641 759.089 -80.1588 243.14 -181.992 -1341.21 PRESSAVG: 998200 785.103 -27.9322 84.6117 -27.9322 617.025 -8.53995 102.233 -24.0592 -1340.51 GPRESSAVG: 998200 779.088 -27.5602 90.0489 -35.6137 609.588 2.42927 109.817 -22.1443 -1336.75 ENERGY: 998200 6419.6960 12243.7456 5037.8474 238.6558 -113497.6789 1254.7941 2.5756 0.0000 35344.5784 -52955.7859 309.6672 -88300.3643 -52770.3739 309.5659 -12034.1631 183.2961 454892.0438 20.5382 17.3084 SMD 998300 -14.4586 -9.43988 -4.68445 0 -0 27.601 PRESSURE: 998300 -11399.4 47.1973 7.76165 47.1973 -12386.5 393.779 18.5121 378.479 -13609.4 GPRESSURE: 998300 551.3 -94.447 -38.5526 82.7846 156.007 95.592 -12.344 -89.0734 -1455.06 PRESSAVG: 998300 724.81 14.4075 100.479 14.4075 568.803 58.43 112.504 43.6958 -1309.77 GPRESSAVG: 998300 730.009 14.0155 92.5193 17.7828 571.492 47.1218 106.021 48.8688 -1316.97 ENERGY: 998300 6386.0945 12314.7126 5084.0942 258.2707 -113328.0526 957.1598 2.5568 0.0000 35323.2263 -53001.9377 309.4801 -88325.1640 -52816.8502 309.8145 -12465.0952 -249.2523 455784.6659 -5.3871 -5.1563 SMD 998400 -14.7955 -9.31648 -4.81723 0 -0 73.3803 PRESSURE: 998400 -11521.4 -120.806 -29.9475 -120.806 -12559 529.252 -18.6995 508.656 -13601.9 GPRESSURE: 998400 464.194 -8.75881 -26.7496 -188.737 100.583 352.899 -126.173 299.432 -1304.72 PRESSAVG: 998400 671.062 15.9744 11.9155 15.9744 647.037 53.7076 21.9677 35.9472 -1288.17 GPRESSAVG: 998400 665.48 13.0159 15.6 17.5065 644.833 56.4353 26.2895 36.4307 -1280.78 ENERGY: 998400 6461.2101 12285.7557 5039.2338 260.3485 -113298.0865 1062.4896 2.0299 0.0000 35320.8289 -52866.1899 309.4591 -88187.0188 -52681.5102 310.8006 -12560.7771 -246.6460 456285.8643 9.9762 9.8440 SMD 998500 -14.9994 -9.35865 -4.59151 0 0 -5.38127 PRESSURE: 998500 -11661.8 63.5437 383.422 63.5437 -11733.7 54.7288 396.552 36.1563 -12946.8 GPRESSURE: 998500 799.356 22.8831 407.705 69.2122 1195.45 -21.9596 419.088 -21.3317 -774.494 PRESSAVG: 998500 640.421 -12.3059 158.383 -12.3059 628.449 119.205 171.491 99.187 -1299.43 GPRESSAVG: 998500 649.972 -16.2344 151.73 -10.3625 623.703 123.012 169.395 104.456 -1307.96 ENERGY: 998500 6442.7226 12296.0564 5026.2850 245.7118 -113394.5635 1353.0359 2.7116 0.0000 35018.3358 -53009.7043 306.8089 -88028.0401 -52823.4988 309.7319 -12114.1102 406.7703 455893.0817 -10.1869 -11.4284 SMD 998600 -15.0381 -9.32899 -4.54492 0 0 -21.914 PRESSURE: 998600 -11755.8 -218.768 -146.126 -218.768 -12157 3.1725 -127.464 -16.4585 -14172.4 GPRESSURE: 998600 358.06 -221.548 -114.461 -92.5801 179.655 79.2807 -106.775 -57.432 -2038.73 PRESSAVG: 998600 743.5 -9.89399 59.0526 -9.89399 585.295 46.2657 74.1362 28.9226 -1272.1 GPRESSAVG: 998600 744.211 -10.235 67.3304 -23.8869 576.702 40.3851 77.9082 31.6642 -1278.51 ENERGY: 998600 6420.1462 12302.3676 4960.2865 258.0735 -113360.7406 1109.2881 3.7371 0.0000 35283.5192 -53023.3224 309.1323 -88306.8416 -52838.5669 309.4710 -12695.0633 -500.3384 456943.2441 18.8987 14.1362 SMD 998700 -14.8177 -9.07335 -4.41107 0 0 -68.759 PRESSURE: 998700 -11693.6 -22.1734 169.652 -22.1734 -11689.6 -32.0519 179.985 -49.3732 -13403 GPRESSURE: 998700 325.056 -83.1367 72.5538 -98.9395 654.572 -100.476 104.938 -0.359948 -1530.46 PRESSAVG: 998700 809.367 -19.6331 133.977 -19.6331 614.883 -60.9264 147.85 -78.7773 -1415.53 GPRESSAVG: 998700 799.57 -19.5434 129.369 -3.76328 620.262 -52.4974 151.316 -82.5525 -1404.74 ENERGY: 998700 6378.3500 12312.5374 5056.4402 244.0505 -113649.0641 1221.5820 2.3183 0.0000 35374.2205 -53059.5653 309.9269 -88433.7857 -52876.6224 310.0746 -12262.0723 -183.6114 455305.1239 2.9054 5.0311 SMD 998800 -14.6959 -9.01961 -4.6418 0 -0 11.0472 PRESSURE: 998800 -11309.5 203.17 227.36 203.17 -11399.5 217.183 226.562 200.158 -12890.4 GPRESSURE: 998800 969.333 -59.5558 -88.3791 -13.4074 1039.41 251.882 5.07715 172.158 -736.845 PRESSAVG: 998800 693.11 17.2176 124.566 17.2176 703.109 31.2197 129.975 13.0477 -1320.1 GPRESSAVG: 998800 700.537 15.3414 126.615 11.2472 714.531 28.3017 125.989 6.08626 -1312.06 ENERGY: 998800 6356.7163 12214.1045 5035.0437 236.3041 -113702.7932 1318.4092 2.1699 0.0000 35477.1527 -53062.8928 310.8287 -88540.0456 -52877.3173 310.0363 -11866.4623 423.9643 454626.9016 25.3745 34.3373 SMD 998900 -14.5023 -9.31548 -4.82833 0 -0 75.4981 PRESSURE: 998900 -12048.6 189.196 350.567 189.196 -12006.3 -86.1987 351.994 -96.006 -13834.7 GPRESSURE: 998900 384.896 85.3087 165.103 -18.6498 378.156 64.9152 158.796 97.301 -1526.63 PRESSAVG: 998900 552.138 75.1661 141.981 75.1661 675.465 2.83381 142.856 -11.4513 -1364.63 GPRESSAVG: 998900 559.013 73.3039 140.958 69.4611 670.854 9.62382 141.407 -3.34892 -1368.87 ENERGY: 998900 6408.0781 12221.0873 5045.6490 232.3260 -113711.9160 1358.3657 1.3964 0.0000 35329.9746 -53115.0389 309.5393 -88445.0136 -52930.9894 309.5106 -12629.8609 -254.5270 456094.1301 -45.6750 -46.3359 SMD 999000 -14.7233 -9.17048 -4.82521 0 -0 74.0669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 999000 -11771.6 509.082 138.378 509.082 -11255.4 254.556 144.584 246.193 -13857.9 GPRESSURE: 999000 722.598 212.001 102.141 78.3898 1051.85 359.153 170.668 183.979 -1263 PRESSAVG: 999000 732.484 92.8394 136.686 92.8394 720.868 165.264 140.168 156.478 -1389.91 GPRESSAVG: 999000 723.881 90.8224 134.44 92.632 722.218 157.731 152.888 156.595 -1393.12 TIMING: 999000 CPU: 22800.7, 0.0228402/step Wall: 22800.7, 0.0228402/step, 31.7288 hours remaining, 176.097656 MB of memory 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 6294.2864 12206.1992 5116.1324 244.1950 -113842.0014 1504.0915 1.1684 0.0000 35323.6459 -53152.2826 309.4838 -88475.9285 -52958.4774 309.7666 -12294.9570 170.4822 455127.9129 21.1479 17.6598 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 -14.8873 -9.38625 -4.53084 0 0 -28.5437 PRESSURE: 999100 -11181.6 27.917 406.684 27.917 -11658.4 372.898 411.401 376.054 -13706.4 GPRESSURE: 999100 1154.74 -101.361 197.244 -132.129 1016.31 62.1895 214.875 81.1762 -1243.29 PRESSAVG: 999100 533.98 -16.9668 228.329 -16.9668 790.842 78.4704 233.928 73.6466 -1375.2 GPRESSAVG: 999100 539.486 -13.5717 235.129 -7.26256 782.298 79.6259 219.176 69.794 -1376.05 ENERGY: 999100 6443.0457 12290.9538 4990.6543 246.8529 -113476.5409 1233.0480 0.6353 0.0000 35118.4347 -53152.9162 307.6859 -88271.3509 -52972.5175 308.9533 -12182.1305 309.2499 454239.2455 -16.7929 -18.0875 SMD 999200 -15.1628 -9.3208 -4.29136 0 0 -112.082 PRESSURE: 999200 -11531 5.33055 307.049 5.33055 -11575.9 -6.68616 317.196 -8.94422 -13779 GPRESSURE: 999200 975.609 -145.501 233.638 -159.881 863.937 -62.1569 276.128 -17.1031 -1562.63 PRESSAVG: 999200 633.596 -106.388 142.909 -106.388 702.712 -8.33851 150.142 -3.95875 -1336.93 GPRESSAVG: 999200 633.117 -97.3444 139.739 -110.4 711.169 -8.19023 158.898 -7.86106 -1341.54 ENERGY: 999200 6327.6896 12305.6135 4987.4006 239.6236 -113687.6826 1229.5025 0.7227 0.0000 35505.6751 -53091.4550 311.0786 -88597.1301 -52898.6004 309.6021 -12295.2812 92.3042 454849.6957 -0.2074 0.9166 SMD 999300 -15.2111 -9.782 -4.36906 0 0 -85.4377 PRESSURE: 999300 -11530.2 -197.069 202.958 -197.069 -11607.1 -369.618 209.685 -370.852 -13706.1 GPRESSURE: 999300 547.404 -285.924 322.425 47.4232 479.627 -123.248 354.91 -40.3648 -1406.81 PRESSAVG: 999300 700.299 -59.7559 236.897 -59.7559 695.023 36.6001 246.555 34.7215 -1337.51 GPRESSAVG: 999300 694.461 -59.3049 232.257 -56.7552 688.363 45.0327 230.927 36.6597 -1337.02 ENERGY: 999300 6439.6175 12318.3121 5043.7615 253.6492 -113577.7950 1207.2408 1.0837 0.0000 35280.7134 -53033.4168 309.1077 -88314.1302 -52847.3728 309.5253 -12281.1306 -126.5939 455232.9819 19.2700 15.2664 SMD 999400 -15.3371 -9.90743 -4.43845 0 0 -61.6797 PRESSURE: 999400 -11687.2 -235.26 72.4551 -235.26 -11552.8 -313.675 80.9453 -324.427 -13153.2 GPRESSURE: 999400 501.159 -165.005 269.358 -316.238 744.468 -125.66 189.927 -79.2957 -876.137 PRESSAVG: 999400 623.135 -122.016 83.6756 -122.016 671.697 60.3181 91.1895 54.2543 -1290.26 GPRESSAVG: 999400 621.41 -121.794 97.9878 -122.945 679.958 57.4216 100.47 63.0193 -1288.46 ENERGY: 999400 6341.0001 12244.5280 5013.2832 245.9315 -113833.1943 1513.9278 1.3596 0.0000 35386.9689 -53086.1953 310.0386 -88473.1642 -52901.1292 309.6142 -12131.0702 123.1635 454581.4400 1.5234 4.3021 SMD 999500 -15.5144 -9.70681 -4.49285 0 0 -43.1283 PRESSURE: 999500 -11145.6 8.47084 -79.9381 8.47084 -12139.5 288.551 -64.8542 265.589 -13256 GPRESSURE: 999500 840.311 -68.3168 -263.789 -54.819 196.464 226.517 -167.256 -83.8558 -1295.05 PRESSAVG: 999500 597.311 -27.0343 178.309 -27.0343 625.912 60.8937 187.849 46.8241 -1264.63 GPRESSAVG: 999500 602.692 -21.2826 163.88 -31.4267 624.52 52.7783 182.287 36.5228 -1267.84 ENERGY: 999500 6477.1145 12327.4519 5019.9992 236.1649 -113504.9070 1138.7627 2.9445 0.0000 35261.1156 -53041.3535 308.9360 -88302.4692 -52857.0214 310.1358 -12180.3538 -86.0918 455326.6280 -13.8024 -13.5434 SMD 999600 -15.1409 -9.09104 -4.39337 0 0 -78.036 PRESSURE: 999600 -11622.4 -161.776 374.25 -161.776 -12114.3 -104.864 393.014 -125.16 -13745.3 GPRESSURE: 999600 434.695 57.1993 257.076 15.3554 478.987 -17.6371 369.557 -79.9347 -1675.71 PRESSAVG: 999600 668.683 -14.8065 45.1879 -14.8065 666.763 62.7234 63.6252 39.8027 -1294.93 GPRESSAVG: 999600 671.428 -26.3824 49.3097 -4.84587 659.324 71.4393 61.7685 39.9164 -1287.1 ENERGY: 999600 6494.2054 12344.2690 5044.9308 259.8946 -113641.9100 1285.9505 2.7278 0.0000 35088.0189 -53121.9131 307.4194 -88209.9320 -52946.1179 309.6146 -12494.0270 -254.0088 455413.9571 13.5046 14.5504 SMD 999700 -15.2982 -9.74514 -4.52952 0 0 -31.0848 PRESSURE: 999700 -11463.7 -89.476 234.338 -89.476 -11712.5 179.129 255.046 156.399 -13554.1 GPRESSURE: 999700 724.433 -220.91 223.845 -5.62777 788.084 13.4535 133.764 224.129 -1039.46 PRESSAVG: 999700 534.968 54.3165 190.606 54.3165 745.673 -23.1279 211.217 -44.4948 -1321.25 GPRESSAVG: 999700 539.006 55.1467 192.305 55.1657 751.388 -29.8564 216.098 -30.069 -1326.24 ENERGY: 999700 6412.0165 12274.6949 5007.6275 257.3536 -113570.3918 1196.0398 3.1039 0.0000 35315.7913 -53103.7643 309.4150 -88419.5555 -52919.1184 310.0189 -12243.4198 157.6845 455386.6737 -13.5375 -11.9500 SMD 999800 -14.7676 -9.50561 -4.1878 0 0 -150.143 PRESSURE: 999800 -11727.4 100.487 239.327 100.487 -12500.1 64.5164 256.26 46.1004 -13972.6 GPRESSURE: 999800 628.292 89.2098 55.7324 -54.0653 207.286 -29.3915 82.4458 -122.997 -1544.46 PRESSAVG: 999800 623.308 -53.8965 180.645 -53.8965 683.74 139.249 199.546 118.764 -1249.11 GPRESSAVG: 999800 620.223 -57.4421 180.162 -71.6315 682.451 143.36 191.72 103.097 -1249.07 ENERGY: 999800 6418.2656 12183.8754 5025.7077 255.4239 -113609.5406 1114.5713 2.0554 0.0000 35475.5424 -53134.0990 310.8146 -88609.6414 -52952.3929 310.1865 -12733.3584 -236.2943 455421.8925 19.3111 17.8681 SMD 999900 -14.7973 -9.61951 -4.36478 0 0 -89.0108 PRESSURE: 999900 -11486.9 -140.44 145.471 -140.44 -11569.3 186.952 161.79 175.296 -13534.2 GPRESSURE: 999900 797.478 -74.395 -15.3211 -48.891 965.787 77.7672 57.5275 94.2626 -1066.93 PRESSAVG: 999900 659.15 -57.0028 -10.9976 -57.0028 615.355 35.6177 4.65213 18.9849 -1375.66 GPRESSAVG: 999900 655.341 -53.2258 -10.7758 -53.2085 614.352 32.8928 3.40267 17.2816 -1369.11 ENERGY: 999900 6367.9777 12313.1493 5022.9037 262.4223 -113595.0326 1097.5821 1.7484 0.0000 35293.5952 -53235.6539 309.2205 -88529.2491 -53053.6725 309.8393 -12196.7937 232.1118 454651.2257 -33.7196 -33.1377 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1000000 -14.5696 -9.53045 -4.53295 0 0 -30.9352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1000000 -11838.1 -191.666 -57.5656 -191.666 -12279.6 -1.59104 -50.224 -16.9661 -14686.1 GPRESSURE: 1000000 56.6972 -202.607 -43.6991 -106.502 -33.1484 23.2107 -117.638 -89.3509 -2331.55 PRESSAVG: 1000000 830.234 -40.5815 -3.51181 -40.5815 537.509 44.5137 7.09977 29.8225 -1350.11 GPRESSAVG: 1000000 837.034 -37.9475 -9.45578 -25.8103 524.126 45.5118 15.5235 39.1709 -1355.64 TIMING: 1000000 CPU: 22823.7, 0.0229343/step Wall: 22823.7, 0.0229343/step, 31.8531 hours remaining, 176.097656 MB of memory 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 6497.9629 12318.7329 5040.3203 252.3484 -113244.5242 801.7172 0.7385 0.0000 35066.9005 -53265.8035 307.2344 -88332.7040 -53086.8993 309.4551 -12934.5847 -769.3353 454565.7112 5.8790 1.8392 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 -14.1969 -8.99203 -4.66384 0 -0 14.1883 PRESSURE: 1000100 -11878.2 -143.464 197.902 -143.464 -11746.4 334.486 208.799 318.638 -13485.1 GPRESSURE: 1000100 479.652 -225.592 258.144 -222.874 603.052 25.2559 25.2987 -35.2129 -1505.45 PRESSAVG: 1000100 767.794 -62.2818 79.0857 -62.2818 718.732 11.4848 86.8999 -2.91682 -1383.66 GPRESSAVG: 1000100 758.899 -63.0093 87.9914 -75.7576 730.05 3.18147 87.1336 1.12918 -1390.78 ENERGY: 1000100 6470.1475 12330.1985 4995.6666 255.5098 -113624.6910 1282.2232 1.2070 0.0000 35040.2790 -53249.4594 307.0011 -88289.7384 -53070.6677 309.5600 -12369.9048 -140.9163 454442.5949 34.2892 32.7245 SMD 1000200 -14.0895 -9.1081 -4.57475 0 0 -17.1094 PRESSURE: 1000200 -10780.6 321.076 -216.811 321.076 -11301.5 37.9436 -202.326 25.1038 -13040.4 GPRESSURE: 1000200 1292.59 137.434 -138.416 157.766 859.006 31.61 -294.02 -187.03 -953.789 PRESSAVG: 1000200 759.642 -7.91805 77.8363 -7.91805 716.049 76.9731 90.1433 65.3668 -1467.72 GPRESSAVG: 1000200 757.038 -6.4305 80.1641 -11.9236 717.802 86.2364 90.3777 66.2534 -1455.28 ENERGY: 1000200 6301.0366 12281.0990 5042.8550 259.3494 -113703.5812 1234.7151 1.8913 0.0000 35278.9253 -53303.7095 309.0920 -88582.6348 -53113.8500 308.8253 -11707.4725 399.2679 453934.0351 2.6554 6.5214 LDB: ============= START OF LOAD BALANCING ============== 22836.9 LDB: ============== END OF LOAD BALANCING =============== 22836.9 SMD 1000300 -14.3858 -9.13581 -4.77649 0 -0 52.627 PRESSURE: 1000300 -10973.7 26.8851 159.651 26.8851 -11682.9 -131.696 167.83 -142.377 -13319.8 GPRESSURE: 1000300 791.627 -86.4563 -51.7087 -55.4035 582.378 -279.685 180.729 -241.829 -1249.59 PRESSAVG: 1000300 726.659 12.1733 47.135 12.1733 670.403 59.2593 59.2474 47.9947 -1430.34 GPRESSAVG: 1000300 734.441 10.7141 34.9673 27.4897 665.341 49.2341 53.1596 48.4671 -1437.89 ENERGY: 1000300 6297.2286 12237.6562 5005.1780 259.2199 -113798.3160 1359.3455 1.0878 0.0000 35293.6603 -53344.9397 309.2211 -88638.6000 -53153.4353 308.8698 -11992.1418 41.4718 454854.3833 -11.0913 -12.7019 LDB: ============= START OF LOAD BALANCING ============== 22839.2 LDB: TIME 22839.2 LOAD: AVG 1.57334 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29276 LDB: TIME 22839.2 LOAD: AVG 1.57334 MAX 1.61634 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29276 LDB: ============== END OF LOAD BALANCING =============== 22839.2 SMD 1000400 -14.8463 -9.11294 -4.88657 0 -0 90.5198 PRESSURE: 1000400 -11542.1 163.426 -303.371 163.426 -12043.1 399.56 -295.012 385.717 -13286.5 GPRESSURE: 1000400 679.178 144.991 -190.755 140.056 409.332 157.477 -201.866 144.172 -1082 PRESSAVG: 1000400 630.29 -45.073 38.8103 -45.073 728.845 158.911 46.4216 146.307 -1439.19 GPRESSAVG: 1000400 628.437 -48.2859 39.0583 -53.424 729.348 155.096 51.1999 144.23 -1440.84 ENERGY: 1000400 6375.9123 12217.0296 5098.4290 252.4605 -113871.2545 1335.2468 1.1204 0.0000 35260.1412 -53330.9146 308.9274 -88591.0558 -53145.0494 308.6135 -12290.5896 2.1706 455371.8805 -26.6847 -27.6862 SMD 1000500 -15.0612 -9.19543 -4.67027 0 -0 15.0301 PRESSURE: 1000500 -11428.5 -28.0899 -371.487 -28.0899 -11921.9 88.4739 -361.596 81.9553 -14264 GPRESSURE: 1000500 565.287 -261.074 -220.189 -181.103 458.733 127.372 -86.5802 115.796 -1871.44 PRESSAVG: 1000500 718.639 -74.0589 -7.36392 -74.0589 694.786 151.015 5.32098 139.68 -1365.74 GPRESSAVG: 1000500 721.135 -66.8779 -4.45739 -78.1927 706.367 155.631 2.47941 142.112 -1364.83 ENERGY: 1000500 6445.2843 12270.9102 5045.7922 259.2446 -113977.6312 1407.6855 1.5686 0.0000 35157.1867 -53389.9590 308.0254 -88547.1457 -53207.6736 308.8895 -12538.1487 -282.4731 455232.5740 15.8950 20.8888 SMD 1000600 -14.9452 -8.97102 -4.35728 0 0 -94.0451 PRESSURE: 1000600 -11284.8 349.168 77.4887 349.168 -11422.3 109.842 92.0652 98.4256 -12748.3 GPRESSURE: 1000600 870.038 272.03 226.029 162.634 829.004 -103.891 117.77 -106.606 -709.938 PRESSAVG: 1000600 706.797 -75.8 -18.6144 -75.8 750.576 119.786 -6.07667 110.803 -1412.73 GPRESSAVG: 1000600 704.657 -84.5498 -14.0749 -70.2008 742.785 123.776 2.9598 104.814 -1405.75 ENERGY: 1000600 6297.5727 12409.0712 5086.3102 269.0719 -114074.7909 1556.4028 2.1750 0.0000 35045.3554 -53408.8318 307.0456 -88454.1872 -53227.6271 308.3809 -11818.4767 329.7013 454979.1959 14.8810 13.8961 SMD 1000700 -14.7139 -9.41746 -4.26616 0 0 -126.05 PRESSURE: 1000700 -11496.4 -282.238 -104.13 -282.238 -12290.3 335.881 -82.9357 318.464 -13396.9 GPRESSURE: 1000700 865.242 -260.167 142.914 -411.363 509.783 30.8958 274.28 287.872 -1131.59 PRESSAVG: 1000700 685.165 26.1715 -46.3789 26.1715 601.018 70.6475 -27.001 56.5446 -1287.86 GPRESSAVG: 1000700 685.935 28.4431 -47.5013 33.1255 609.087 69.4467 -33.1977 61.702 -1294.75 ENERGY: 1000700 6402.2754 12275.0424 5066.5786 260.0456 -113970.3316 1382.6875 2.2687 0.0000 35117.8358 -53463.5976 307.6806 -88581.4334 -53285.1590 308.3887 -12394.5554 81.1447 454475.8746 -0.5575 0.0903 SMD 1000800 -14.7989 -9.0448 -4.52856 0 0 -35.2394 PRESSURE: 1000800 -11644.9 91.9198 -112.881 91.9198 -11920.5 100.273 -99.2733 75.3237 -13759.2 GPRESSURE: 1000800 653.515 153.947 61.0561 -17.1332 533.131 55.7854 -6.73457 53.5916 -1465.25 PRESSAVG: 1000800 727.531 -90.9875 1.72281 -90.9875 700.915 117.103 19.713 93.7457 -1437.29 GPRESSAVG: 1000800 724.108 -88.6705 -1.75482 -96.7962 696.502 113.647 21.6606 91.601 -1440.01 ENERGY: 1000800 6375.1094 12287.6783 5088.0928 239.9833 -114084.8898 1530.7377 3.3233 0.0000 35109.4918 -53450.4732 307.6075 -88559.9650 -53265.4433 308.5313 -12441.5209 -92.8687 454575.0851 -2.9476 -6.4675 SMD 1000900 -14.5821 -9.47913 -4.69054 0 -0 20.6846 PRESSURE: 1000900 -10868.9 258.662 -229.564 258.662 -10934 27.2124 -224.33 13.8379 -13278.3 GPRESSURE: 1000900 986.155 303.081 -210.473 302.609 1050.93 61.8556 36.1613 54.5134 -1387.27 PRESSAVG: 1000900 734.883 -36.3186 -15.3689 -36.3186 827.507 52.4826 -5.16556 33.1759 -1488.32 GPRESSAVG: 1000900 738.235 -20.0155 -10.0731 -39.7623 819.943 67.3939 -0.416605 17.741 -1492.51 ENERGY: 1000900 6339.7587 12258.4835 5077.5073 238.6910 -113955.3715 1492.8534 2.0391 0.0000 35087.8204 -53458.2181 307.4177 -88546.0385 -53273.7592 308.4104 -11693.7494 216.6041 454399.1681 24.6907 21.8882 SMD 1001000 -14.8999 -9.21538 -4.51017 0 0 -42.3218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1001000 -11595.6 -88.3262 231.255 -88.3262 -11738.4 462.17 239.018 455.043 -13739.6 GPRESSURE: 1001000 641.693 71.7251 100.378 18.2725 759.17 341.825 235.926 25.4916 -1445.71 PRESSAVG: 1001000 636.843 -40.5716 51.4383 -40.5716 772.089 171.3 57.4404 160.867 -1419.72 GPRESSAVG: 1001000 639.377 -47.4018 45.0122 -43.9903 775.683 157.284 57.8135 164.811 -1411.1 TIMING: 1001000 CPU: 22846.6, 0.022878/step Wall: 22846.6, 0.022878/step, 31.7687 hours remaining, 176.097656 MB of memory 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 6466.7940 12317.6776 5033.7153 245.2967 -113742.4842 1316.5293 1.4245 0.0000 34914.4451 -53446.6018 305.8987 -88361.0469 -53260.6375 308.5955 -12357.8923 -14.9474 454726.6425 -3.5973 1.3189 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 -14.8193 -9.15847 -4.37747 0 0 -88.7707 PRESSURE: 1001100 -12131.4 -224.936 71.2382 -224.936 -11413.6 155.976 80.3586 150.155 -13693.2 GPRESSURE: 1001100 463.429 -115.426 10.8357 -125.966 750.123 160.867 3.70708 177.906 -1567.46 PRESSAVG: 1001100 646.964 -85.8846 22.2326 -85.8846 747.6 99.9754 29.2963 91.0739 -1404.11 GPRESSAVG: 1001100 649.619 -89.3883 28.5816 -71.1949 750.279 112.361 27.8726 91.6336 -1405.07 ENERGY: 1001100 6510.7097 12158.1205 5061.4949 259.3672 -114039.0451 1497.0824 1.2604 0.0000 35136.4876 -53414.5226 307.8441 -88551.0102 -53230.3680 308.1511 -12412.7275 -117.9692 453669.4368 -3.1812 -1.7231 SMD 1001200 -15.0785 -8.95848 -4.52114 0 0 -39.2071 PRESSURE: 1001200 -11528.2 161.102 -58.853 161.102 -11275.2 65.6362 -46.2854 57.6565 -13436.9 GPRESSURE: 1001200 818.606 30.5947 -43.6129 148.795 764.551 22.2941 1.59825 9.95331 -1257.98 PRESSAVG: 1001200 628.718 37.4641 39.7488 37.4641 844.636 82.213 53.3475 75.5231 -1457.59 GPRESSAVG: 1001200 627.388 28.5218 38.2635 25.206 837.61 83.607 46.4905 85.0175 -1458.91 ENERGY: 1001200 6405.1567 12353.3397 5028.6332 229.7817 -113962.6582 1469.1284 1.7274 0.0000 35024.1007 -53450.7904 306.8594 -88474.8911 -53269.0111 308.7985 -12080.1032 108.3916 454087.0490 5.2557 2.0297 SMD 1001300 -15.4744 -8.87008 -4.70605 0 -0 24.6826 PRESSURE: 1001300 -11555.8 -47.0769 -291.263 -47.0769 -11086.5 217.68 -281.757 212.345 -13445.2 GPRESSURE: 1001300 964.757 -160.13 -15.45 -102.291 1223.63 158.716 78.7741 134.068 -1119.66 PRESSAVG: 1001300 596.432 -2.75416 32.5021 -2.75416 703.724 181.658 43.3453 176.647 -1266.98 GPRESSAVG: 1001300 604.489 -4.86336 37.5537 -7.5683 710.444 174.836 48.6056 184.216 -1270.19 ENERGY: 1001300 6365.8503 12271.0948 5050.7893 248.6737 -113949.7760 1538.5208 1.8240 0.0000 35024.6974 -53448.3256 306.8646 -88473.0230 -53263.6993 308.3561 -12029.1700 356.2429 453901.6529 11.0598 14.9161 SMD 1001400 -15.1964 -9.41149 -4.65163 0 -0 5.42932 PRESSURE: 1001400 -11882.9 202.591 -25.7895 202.591 -11862.9 428.157 -12.0531 428.694 -13962.5 GPRESSURE: 1001400 138.866 -13.6594 -71.6795 107.811 364.72 168.582 133.751 256.471 -1820.08 PRESSAVG: 1001400 605.287 -126.981 9.43122 -126.981 700.08 87.1233 20.2722 84.3547 -1358.75 GPRESSAVG: 1001400 587.57 -127.048 -6.0609 -123.967 702.032 82.8537 28.3757 74.5727 -1349.65 ENERGY: 1001400 6399.6480 12242.1923 5029.8884 248.6230 -113179.1344 874.6088 2.1775 0.0000 34970.6713 -53411.3251 306.3913 -88381.9964 -53226.1308 307.9120 -12569.4285 -438.8303 455638.6089 -17.7930 -20.0169 SMD 1001500 -15.1006 -9.01517 -4.4912 0 0 -50.6486 PRESSURE: 1001500 -11951.9 -109.534 -248.921 -109.534 -11004.7 175.303 -236.749 177.959 -13435.6 GPRESSURE: 1001500 86.3187 -32.4079 -15.5627 -33.4163 883.409 239.544 -170.151 153.759 -1569.25 PRESSAVG: 1001500 504.042 -23.941 130.029 -23.941 731.683 134.022 141.63 136.524 -1220.37 GPRESSAVG: 1001500 499.45 -13.608 135.874 -18.921 723.653 142.523 139.806 136.122 -1219.79 ENERGY: 1001500 6397.6151 12126.8641 5001.2960 255.7309 -113322.6605 974.4046 1.8951 0.0000 35097.6660 -53467.1887 307.5039 -88564.8547 -53278.2083 308.2751 -12130.7260 -199.8415 454359.1745 5.1187 1.1057 SMD 1001600 -14.8164 -9.22162 -4.25927 0 0 -131.569 PRESSURE: 1001600 -11527.6 -230.274 -135.556 -230.274 -11547.4 284.164 -125.958 287.178 -13533.8 GPRESSURE: 1001600 741.224 -248.826 195.29 -449.577 805.819 113.13 64.7811 -9.98282 -1289.79 PRESSAVG: 1001600 583.863 -87.8361 -4.49663 -87.8361 670.035 94.8305 5.25811 99.4707 -1333 GPRESSAVG: 1001600 596.636 -100.534 -2.289 -94.4214 688.384 92.2796 5.97356 114.587 -1344.02 ENERGY: 1001600 6465.7462 12226.4767 5007.3300 267.0745 -114001.0787 1337.0287 1.4251 0.0000 35178.4890 -53517.5083 308.2120 -88695.9974 -53338.5477 308.4851 -12202.9177 85.7494 453698.9820 -26.3670 -19.6672 SMD 1001700 -14.5164 -9.60046 -4.47 0 0 -58.709 PRESSURE: 1001700 -11590.8 -119.547 76.8532 -119.547 -11400 266.826 86.9786 279.743 -13271 GPRESSURE: 1001700 831.716 -338.087 59.2527 -371.112 897.692 17.5193 163.905 68.6491 -1076.17 PRESSAVG: 1001700 686.854 -44.7189 56.4618 -44.7189 763.148 81.9405 69.8102 88.4165 -1382.64 GPRESSAVG: 1001700 682.898 -32.164 61.9052 -46.3211 753.114 78.73 60.7821 83.2051 -1379.75 ENERGY: 1001700 6341.7218 12285.2859 5058.0581 248.7158 -114128.7061 1472.4587 1.0835 0.0000 35160.6845 -53560.6977 308.0560 -88721.3822 -53375.0683 308.1814 -12087.2962 217.7471 454225.4074 22.4525 18.7546 SMD 1001800 -15.0112 -9.49208 -5.03701 0 -0 137.92 PRESSURE: 1001800 -11550.9 -144.245 -86.2085 -144.245 -11729.2 235.257 -81.9242 244.235 -13312 GPRESSURE: 1001800 885.783 -308.268 -109.857 -299.885 947.237 102.413 -16.5113 114.462 -985.149 PRESSAVG: 1001800 668.788 -151.277 36.3277 -151.277 692.598 10.1046 43.4017 21.3259 -1408.04 GPRESSAVG: 1001800 664.953 -154.149 31.2147 -141.946 691.417 13.8908 41.6045 21.2628 -1404.88 ENERGY: 1001800 6423.0035 12065.8097 4964.6308 246.6903 -114261.8006 1814.1795 0.7730 0.0000 35158.2907 -53588.4232 308.0351 -88746.7138 -53396.3047 307.8972 -12197.4007 282.6234 453318.1866 -15.5529 -16.1716 SMD 1001900 -15.0589 -9.38961 -5.40753 0 -0 266.288 PRESSURE: 1001900 -11752.2 -411.558 -162.348 -411.558 -11410.8 325.571 -153.625 322.373 -13349.5 GPRESSURE: 1001900 573.549 -416.416 -6.21369 -461.221 968.101 293.514 -118.568 210.402 -784.605 PRESSAVG: 1001900 585.076 -105.524 9.39401 -105.524 636.031 83.5133 14.9537 86.4508 -1281.54 GPRESSAVG: 1001900 583.279 -107.372 8.0465 -109.499 646.654 83.1809 26.1604 84.34 -1282.72 ENERGY: 1001900 6443.5396 12286.1019 5015.7158 268.1572 -114183.4255 1549.9199 1.0004 0.0000 35091.3786 -53527.6120 307.4488 -88618.9907 -53346.0533 308.3448 -12170.8389 252.3485 453924.2216 -20.1431 -17.5949 SMD 1002000 -14.8598 -9.01638 -4.95444 0 -0 108.541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1002000 -11697.6 -206.293 -162.205 -206.293 -11742.7 339.559 -149.715 331.376 -13176.9 GPRESSURE: 1002000 657.849 -387.252 33.3939 -139.953 541.708 173.909 10.9354 75.0417 -991.107 PRESSAVG: 1002000 610.461 -118.643 -5.05645 -118.643 735.894 121.052 5.48701 114.42 -1288.64 GPRESSAVG: 1002000 610.479 -109.083 -10.4058 -116.166 731.076 120.239 9.80523 109.418 -1290.27 TIMING: 1002000 CPU: 22869.4, 0.0228092/step Wall: 22869.4, 0.0228092/step, 31.6667 hours remaining, 176.097656 MB of memory 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 6347.1652 12166.3564 5033.1585 257.3404 -114235.6813 1576.5614 1.1856 0.0000 35357.3925 -53496.5214 309.7795 -88853.9138 -53315.9195 308.6415 -12205.7076 69.4832 453992.0240 19.2373 17.0957 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 -15.1049 -9.25669 -4.80391 0 -0 55.8983 PRESSURE: 1002100 -11504.9 -156.306 50.614 -156.306 -11943.1 324.867 69.79 316.398 -13458.5 GPRESSURE: 1002100 603.476 102.477 184.254 -117.894 345.973 188.308 22.058 250.432 -1297.11 PRESSAVG: 1002100 680.544 -67.7264 30.5633 -67.7264 717.286 74.202 44.3996 65.4284 -1371.63 GPRESSAVG: 1002100 685.67 -79.2447 40.7857 -56.5508 710.513 68.9266 39.7427 72.5865 -1372.23 ENERGY: 1002100 6342.2822 12218.3607 5040.7454 233.4420 -113953.0367 1389.1701 2.2231 0.0000 35249.6611 -53477.1523 308.8356 -88726.8133 -53288.1321 308.0824 -12302.1463 -115.8882 455157.6867 8.7318 7.9856 SMD 1002200 -14.8884 -9.20016 -4.29349 0 0 -121.765 PRESSURE: 1002200 -11058.5 61.4938 -458.846 61.4938 -11199.8 347.662 -436.21 341.504 -13806.6 GPRESSURE: 1002200 695.439 211.551 -119.428 87.5511 978.581 214.203 -215.036 183.022 -1704.61 PRESSAVG: 1002200 745.472 3.19445 63.342 3.19445 730.657 93.3418 84.3447 89.395 -1498.91 GPRESSAVG: 1002200 746.855 9.20231 51.9001 -19.6323 730.521 98.8428 76.9153 91.8972 -1496.89 ENERGY: 1002200 6279.1149 12306.7769 5029.0024 263.6361 -113853.6392 1251.1905 2.6019 0.0000 35162.5739 -53558.7425 308.0726 -88721.3164 -53367.6849 308.6110 -12021.6186 -10.1973 454931.2231 -7.5942 -6.5058 SMD 1002300 -15.0436 -9.37761 -4.22599 0 0 -145.561 PRESSURE: 1002300 -11628.7 286.719 -168.062 286.719 -11574 478.958 -153.841 479.968 -14185.2 GPRESSURE: 1002300 477.282 35.1942 18.4633 326.668 837.274 373.523 12.4345 246.858 -1666.77 PRESSAVG: 1002300 619.794 -19.7075 -61.8296 -19.7075 655.484 146.501 -43.8383 145.81 -1266.64 GPRESSAVG: 1002300 628.215 -25.7065 -59.276 -11.0881 649.667 152.09 -32.3416 132.122 -1262.78 ENERGY: 1002300 6428.1810 12329.9560 5047.2282 265.4660 -114014.8261 1427.9187 2.0027 0.0000 34989.1221 -53524.9514 306.5529 -88514.0734 -53344.5906 308.1461 -12462.6430 -117.4053 454246.7499 2.8807 5.0342 SMD 1002400 -15.0976 -9.19012 -4.46365 0 0 -63.3469 PRESSURE: 1002400 -11621.3 99.1723 35.477 99.1723 -11960.9 263.617 45.9647 266.324 -13644.5 GPRESSURE: 1002400 643.317 -75.6192 91.2491 113.881 564.634 108.08 -19.4928 36.7059 -1366.84 PRESSAVG: 1002400 710.88 -45.3927 70.3961 -45.3927 663.257 82.2863 82.9571 81.962 -1335.97 GPRESSAVG: 1002400 703.667 -40.4763 69.3246 -50.2621 673.628 87.6501 74.171 78.2407 -1340.02 ENERGY: 1002400 6455.7104 12255.5468 5044.0766 249.7015 -113787.2184 1266.5740 2.7082 0.0000 34968.5808 -53544.3202 306.3730 -88512.9009 -53365.1992 307.7974 -12408.9109 -52.9638 454025.9541 12.7230 12.4258 SMD 1002500 -14.9085 -9.05626 -4.65945 0 -0 4.3261 PRESSURE: 1002500 -12203.2 26.2788 104.768 26.2788 -11431.3 320.742 115.166 325.448 -13514 GPRESSURE: 1002500 467.683 -76.8674 188.131 -80.7987 959.02 134.768 202.307 188.917 -1033.81 PRESSAVG: 1002500 603.676 -65.6869 45.7849 -65.6869 694.959 40.8895 56.1865 44.0644 -1243.64 GPRESSAVG: 1002500 609.198 -68.8384 46.5117 -63.162 694.852 28.7238 54.6379 53.6043 -1245.4 ENERGY: 1002500 6423.2545 12220.1904 5032.9390 228.5096 -114062.6807 1499.7225 2.0304 0.0000 35177.3789 -53478.6554 308.2023 -88656.0343 -53298.2598 308.5939 -12382.8561 130.9644 453262.5772 18.3330 19.5506 SMD 1002600 -15.0459 -9.23977 -4.92156 0 -0 95.0323 PRESSURE: 1002600 -11601.9 -339.779 72.4979 -339.779 -11824.8 207.619 78.139 209.218 -13340.9 GPRESSURE: 1002600 961.19 -199.701 200.094 -332.637 968.875 80.9184 24.4916 318.685 -1026.05 PRESSAVG: 1002600 615.54 -128.179 2.61844 -128.179 736.882 15.0507 11.5669 16.3491 -1383.15 GPRESSAVG: 1002600 611.989 -132.2 7.09875 -125.93 731.062 20.6923 8.56175 17.7736 -1381.01 ENERGY: 1002600 6342.6328 12204.8387 5053.1030 241.3712 -114025.2710 1416.7126 0.7253 0.0000 35277.9448 -53487.9426 309.0834 -88765.8874 -53297.4322 308.4813 -12255.8414 301.3388 454165.6939 -10.2417 -12.6539 SMD 1002700 -15.2195 -9.38982 -4.63225 0 0 -5.81759 PRESSURE: 1002700 -11256.2 147.496 9.74238 147.496 -11169.4 43.5658 22.5054 53.2332 -13178.9 GPRESSURE: 1002700 843.827 113.923 -43.0336 -87.8395 813.311 59.901 -117.027 245.013 -1046.62 PRESSAVG: 1002700 738.084 -134.513 28.5314 -134.513 649.199 88.8588 36.6547 94.3161 -1327.06 GPRESSAVG: 1002700 724.482 -133.217 16.7763 -131.87 654.787 86.8319 38.8053 85.2494 -1327.78 ENERGY: 1002700 6339.5141 12212.4678 5051.8500 247.4495 -113770.2993 1270.4807 1.4834 0.0000 35103.5223 -53543.5315 307.5552 -88647.0538 -53349.7948 308.1707 -11868.1843 203.5066 454426.2578 20.0739 17.1624 SMD 1002800 -14.9553 -9.29941 -4.17244 0 0 -165.903 PRESSURE: 1002800 -11348.2 -119.078 90.6825 -119.078 -11203 363.943 103.431 378.846 -13686.9 GPRESSURE: 1002800 830.564 -189.089 111.986 -217.463 793.835 141.718 59.6003 224.611 -1305.3 PRESSAVG: 1002800 660.892 -64.2898 -42.138 -64.2898 704.072 168.946 -28.9196 181.72 -1439.8 GPRESSAVG: 1002800 672.432 -55.828 -30.747 -69.2948 700.789 163.979 -25.2653 192.197 -1434.63 ENERGY: 1002800 6335.4993 12269.8412 4985.9227 269.7729 -113846.1880 1370.7469 2.1378 0.0000 35008.3338 -53603.9334 306.7212 -88612.2671 -53417.9050 308.2159 -12079.3549 106.3675 453713.4888 -24.9453 -20.4684 SMD 1002900 -14.6876 -9.63056 -3.97824 0 0 -233.713 PRESSURE: 1002900 -11581.5 31.828 38.1074 31.828 -11735.7 33.783 45.1016 48.5898 -14051.6 GPRESSURE: 1002900 745.39 -20.5088 -11.0534 -165.366 456.82 64.8429 -40.6574 201.202 -1739.18 PRESSAVG: 1002900 726.708 -114.064 10.9796 -114.064 681.583 198.461 20.1 214.936 -1428.85 GPRESSAVG: 1002900 718.711 -108.612 19.0831 -108.851 682.928 198.224 9.92724 206.478 -1427.75 ENERGY: 1002900 6310.1404 12236.4838 4982.1104 259.0295 -113681.4697 1082.3690 2.5230 0.0000 35170.8053 -53638.0084 308.1447 -88808.8137 -53453.4227 307.5270 -12456.2531 -178.9899 454012.4344 -6.8539 -8.7045 SMD 1003000 -14.7529 -9.4171 -4.37037 0 0 -97.8355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1003000 -11532.7 -134.315 178.385 -134.315 -11782.4 -43.228 180.544 -33.7408 -13672.6 GPRESSURE: 1003000 766.956 -172.076 19.2208 -190.841 620.718 -149.592 -62.1572 49.1855 -1082.23 PRESSAVG: 1003000 758.888 -68.2373 -25.6324 -68.2373 639.369 44.1099 -23.1047 56.7572 -1378.62 GPRESSAVG: 1003000 765.303 -71.4176 -36.146 -77.3989 641.558 48.4747 -18.9711 64.6907 -1382.01 TIMING: 1003000 CPU: 22892.1, 0.0227474/step Wall: 22892.1, 0.0227474/step, 31.5747 hours remaining, 176.097656 MB of memory 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 6311.0035 12356.7404 5010.6101 265.9664 -114070.5056 1332.8344 3.2330 0.0000 35050.9701 -53739.1476 307.0948 -88790.1177 -53551.6908 307.8901 -12329.2384 101.8144 453179.2157 6.5444 8.2838 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 -14.5424 -9.40074 -4.56601 0 0 -30.2207 PRESSURE: 1003100 -12071.3 -194.128 33.3972 -194.128 -12117.6 -66.4614 36.5239 -68.1157 -14567.1 GPRESSURE: 1003100 111.631 -119.749 -30.9417 -247.044 94.0229 -34.0002 45.2431 -228.131 -2106.69 PRESSAVG: 1003100 758.871 -62.5059 -51.8465 -62.5059 745.985 -2.23639 -49.5624 3.54418 -1421.92 GPRESSAVG: 1003100 752 -73.0951 -51.4823 -57.4502 748.236 -12.2296 -43.6537 3.85824 -1418.39 ENERGY: 1003100 6477.4940 12281.5217 5033.3704 257.9662 -113820.1455 1082.7386 2.1844 0.0000 34946.9632 -53737.9071 306.1836 -88684.8702 -53559.1529 307.5719 -12918.6589 -633.6772 454693.5932 27.6455 27.2835 SMD 1003200 -14.6412 -9.32138 -4.32112 0 0 -115.64 PRESSURE: 1003200 -11126.6 -94.0607 -400.57 -94.0607 -11164.3 -224.244 -401.1 -226.206 -13482.4 GPRESSURE: 1003200 1186.63 28.4383 -214.659 -8.23289 938.783 -106.206 -136.807 -44.6813 -960.45 PRESSAVG: 1003200 799.094 -46.0034 24.2779 -46.0034 651.021 -11.7496 25.2642 -13.4422 -1456.49 GPRESSAVG: 1003200 799.956 -47.4265 22.6622 -40.4204 644.711 -1.19543 21.481 -14.6885 -1451.57 ENERGY: 1003200 6471.2039 12168.9014 5073.9451 233.4588 -114016.6158 1270.2581 1.6089 0.0000 35010.5305 -53786.7093 306.7405 -88797.2398 -53610.0034 307.3275 -11924.4475 388.3218 452468.8779 -2.1233 -2.3013 SMD 1003300 -14.8716 -8.98739 -4.21924 0 0 -151.379 PRESSURE: 1003300 -11600.5 -204.869 -115.737 -204.869 -11192.9 -142.424 -114.217 -140.686 -14227.3 GPRESSURE: 1003300 603.805 -185.056 -19.6178 -145.277 952.869 -9.04963 -95.7437 4.29748 -1672.29 PRESSAVG: 1003300 713.95 -37.3223 -3.03171 -37.3223 684.245 -38.6868 -4.51707 -36.8148 -1395.68 GPRESSAVG: 1003300 718.639 -36.0192 -4.44286 -26.699 684.578 -32.4716 -2.19775 -39.2715 -1406.87 ENERGY: 1003300 6382.0606 12208.8045 5026.2453 257.5258 -113976.4652 1322.1851 1.7841 0.0000 35029.8375 -53748.0223 306.9097 -88777.8598 -53562.7896 306.5664 -12340.2199 -38.5402 453398.4394 0.8392 -1.2166 SMD 1003400 -14.794 -9.1536 -4.26189 0 0 -136.912 PRESSURE: 1003400 -11291 48.8114 -208.529 48.8114 -11203.4 106.205 -207.963 106.149 -13590.4 GPRESSURE: 1003400 849.311 -197.428 -186.293 -106.627 1003.78 26.3609 -75.3242 90.1479 -1177.95 PRESSAVG: 1003400 779.455 -28.2904 -31.1302 -28.2904 753.144 -43.6689 -25.2122 -44.7326 -1419.48 GPRESSAVG: 1003400 773.773 -20.2039 -26.8597 -45.3046 752.677 -56.2833 -25.0937 -38.8728 -1410.8 ENERGY: 1003400 6341.9973 12135.5658 5075.0859 274.5593 -113875.8786 1300.4580 1.4105 0.0000 34932.0692 -53814.7326 306.0531 -88746.8017 -53630.9285 306.7131 -12028.2364 225.0457 453506.7612 37.7048 38.5489 SMD 1003500 -14.8611 -9.28944 -4.32258 0 0 -116.177 PRESSURE: 1003500 -11158 50.8592 417.92 50.8592 -11589.6 -432.718 423.078 -426.606 -13694.8 GPRESSURE: 1003500 888.297 -95.6775 206.643 -93.8367 748.199 -243.666 313.124 -461.731 -1492.35 PRESSAVG: 1003500 713.211 -47.876 57.6421 -47.876 601.679 41.2341 59.9493 46.3298 -1316.61 GPRESSAVG: 1003500 715.956 -56.7 64.0145 -44.8632 607.687 43.7815 54.6853 46.6211 -1329.74 ENERGY: 1003500 6413.4603 12191.2431 4974.7541 249.2924 -113810.8388 1134.7920 1.0629 0.0000 34958.2394 -53887.9946 306.2824 -88846.2340 -53708.9368 306.8659 -12147.4899 48.0501 453252.0330 -0.5730 -2.0326 SMD 1003600 -14.8813 -9.16205 -4.31034 0 0 -120.776 PRESSURE: 1003600 -11878.2 161.436 209.441 161.436 -11685.2 -221.63 218.765 -215.351 -13996.7 GPRESSURE: 1003600 549.824 66.127 196.033 138.659 857.955 -208.287 70.3457 -338.443 -1600.33 PRESSAVG: 1003600 703.318 -97.5671 25.6081 -97.5671 709.967 -75.9975 31.3389 -69.6711 -1414.82 GPRESSAVG: 1003600 709.076 -90.2371 13.6214 -88.965 707.372 -69.7647 25.5446 -71.8423 -1398.55 ENERGY: 1003600 6313.2537 12290.9127 4987.4381 240.5447 -113884.7975 1200.8804 1.9498 0.0000 34893.6973 -53956.1208 305.7169 -88849.8180 -53766.5912 306.8346 -12520.0439 -64.1840 453712.2440 -0.5106 5.9675 SMD 1003700 -14.8613 -9.3718 -4.23236 0 0 -148.213 PRESSURE: 1003700 -12293.5 -17.385 -76.5794 -17.385 -11666.6 100.867 -61.0864 104.716 -13673.2 GPRESSURE: 1003700 254.572 35.8818 -0.365848 -90.4116 573.127 136.01 126.711 47.5337 -1493.44 PRESSAVG: 1003700 633.998 -48.9606 2.16588 -48.9606 589.053 -28.8816 15.5994 -24.5172 -1224.55 GPRESSAVG: 1003700 635.133 -46.5067 1.3527 -47.6169 592.046 -29.2671 21.5245 -32.1246 -1228.93 ENERGY: 1003700 6345.3551 12173.0695 5068.0972 241.4627 -114025.7966 1274.0843 1.5709 0.0000 35007.4440 -53914.7129 306.7135 -88922.1569 -53733.9056 306.1464 -12544.4155 -221.9131 454756.2761 -0.5004 -0.5822 SMD 1003800 -15.2295 -9.61994 -4.33614 0 0 -112.508 PRESSURE: 1003800 -11087.3 -146.366 -183.247 -146.366 -11882.2 113.706 -167.363 111.873 -13871 GPRESSURE: 1003800 1134.32 -207.168 -270.17 -135.362 643.701 107.584 -180.205 83.733 -1473.84 PRESSAVG: 1003800 658.29 -106.967 -2.51358 -106.967 675.844 -41.6781 13.1514 -42.9822 -1335.65 GPRESSAVG: 1003800 654.17 -102.718 9.13238 -116.585 668.843 -39.4532 17.5759 -40.8635 -1338.16 ENERGY: 1003800 6425.4143 12270.0284 5012.2933 253.4860 -113937.4155 1382.0847 1.4133 0.0000 34745.4132 -53847.2824 304.4177 -88592.6956 -53674.6226 306.4727 -12280.1566 101.3939 455457.4750 -0.5056 -5.0505 SMD 1003900 -15.2181 -9.5629 -4.41078 0 0 -86.924 PRESSURE: 1003900 -12174.5 -321.393 209.904 -321.393 -11975.7 205.295 215.768 213.859 -13812.5 GPRESSURE: 1003900 558.871 -62.4761 41.7586 -128.237 451.868 241.059 -128.263 157.818 -1434.84 PRESSAVG: 1003900 710.674 -135.04 50.7106 -135.04 596.664 15.5944 61.381 19.4933 -1403.52 GPRESSAVG: 1003900 703.48 -150.233 42.4267 -121.321 592.586 9.24319 48.6571 24.3948 -1401.43 ENERGY: 1003900 6312.1832 12258.3267 5089.5168 248.2364 -113919.6539 1277.0570 1.1136 0.0000 34930.7341 -53802.4861 306.0414 -88733.2202 -53615.2231 306.8543 -12654.2278 -141.3672 455384.4615 -32.0602 -35.1202 SMD 1004000 -14.889 -9.49843 -3.93484 0 0 -252.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1004000 -12112.4 -241.897 41.7855 -241.897 -11530.6 -193.265 45.6359 -193.182 -14174.6 GPRESSURE: 1004000 312.045 -144.051 -161.191 -32.4299 527.922 -27.8994 -36.8379 -215.414 -1747.74 PRESSAVG: 1004000 556.748 -246.611 -11.0198 -246.611 714.421 -5.63265 -7.41291 -0.567457 -1313.76 GPRESSAVG: 1004000 568.87 -234.091 -13.8381 -248.771 715.093 -1.00829 3.57197 -10.8777 -1323.51 TIMING: 1004000 CPU: 22914.9, 0.0228161/step Wall: 22914.9, 0.0228161/step, 31.6637 hours remaining, 176.097656 MB of memory 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 6326.7147 12163.2325 5018.7578 241.1595 -114042.9181 1278.7555 1.2041 0.0000 35209.1884 -53803.9055 308.4810 -89013.0939 -53615.6207 307.1659 -12605.9023 -302.5911 454631.8908 -14.1970 -13.1819 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 -14.7901 -9.4434 -3.87969 0 0 -272.117 PRESSURE: 1004100 -11607.9 -503.285 321.253 -503.285 -10973.9 -89.0116 317.634 -83.415 -13837.5 GPRESSURE: 1004100 680.233 -447.79 176.703 -153.709 1030.72 -0.633584 223.417 -23.8832 -1244.36 PRESSAVG: 1004100 599.917 -144.178 30.4028 -144.178 795.537 -33.4803 29.8011 -31.5515 -1429.59 GPRESSAVG: 1004100 599.293 -149.13 28.9959 -151.95 800.123 -31.1959 35.388 -23.592 -1427.83 ENERGY: 1004100 6360.4216 12132.9154 5056.0856 244.0217 -113768.7035 1245.4647 1.2334 0.0000 34915.7050 -53812.8561 305.9097 -88728.5611 -53636.3107 307.0900 -12139.7679 155.5338 453489.0589 -11.3796 -9.4718 SMD 1004200 -14.8098 -9.5769 -4.2381 0 0 -147.957 PRESSURE: 1004200 -11770 -463.137 151.039 -463.137 -11805.2 -28.2226 141.692 -22.9536 -13937.9 GPRESSURE: 1004200 468.926 -281.076 -135.832 -285.622 634.779 -19.1739 -177.682 0.0214578 -1357.07 PRESSAVG: 1004200 606.289 -105.3 -44.3676 -105.3 741.794 -39.004 -49.3803 -34.5312 -1418.09 GPRESSAVG: 1004200 607.143 -103.804 -33.3184 -114.92 732.565 -43.8468 -47.8702 -29.7532 -1410.87 ENERGY: 1004200 6325.9329 12245.8446 4995.1060 254.9904 -113523.8732 989.8851 0.9282 0.0000 34964.5279 -53746.6581 306.3374 -88711.1860 -53552.0565 306.0599 -12504.3794 -84.4548 455420.6524 -23.3352 -23.7219 LDB: ============= START OF LOAD BALANCING ============== 22928.2 LDB: ============== END OF LOAD BALANCING =============== 22928.2 SMD 1004300 -14.9957 -9.38172 -4.73073 0 -0 22.8335 PRESSURE: 1004300 -11371.6 27.3054 398.964 27.3054 -11064.1 13.7052 396.213 12.2047 -13341.6 GPRESSURE: 1004300 1006.95 -86.8041 112.085 54.1618 985.138 21.9696 218.755 -22.2024 -1068.46 PRESSAVG: 1004300 549.993 -82.7003 58.9886 -82.7003 738.898 -11.092 51.2815 -10.2133 -1220.32 GPRESSAVG: 1004300 549.814 -77.9234 59.8973 -72.9269 745.298 -9.09599 46.8777 -14.5122 -1221.24 ENERGY: 1004300 6320.3413 12244.3270 5057.1521 255.2475 -113825.0000 1232.4971 1.1598 0.0000 35018.8828 -53695.3924 306.8137 -88714.2752 -53503.2946 306.4551 -11925.7900 307.8769 453803.8709 22.8560 24.6242 LDB: ============= START OF LOAD BALANCING ============== 22930.5 LDB: TIME 22930.5 LOAD: AVG 1.56908 MAX 1.62245 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2889 LDB: TIME 22930.5 LOAD: AVG 1.56908 MAX 1.62245 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2889 LDB: ============== END OF LOAD BALANCING =============== 22930.5 SMD 1004400 -14.828 -9.18985 -5.00214 0 -0 116.773 PRESSURE: 1004400 -11895.1 -243.274 84.7747 -243.274 -11661.8 -136.706 79.2012 -139.979 -13718.6 GPRESSURE: 1004400 391.169 -100.119 -7.16636 -225.145 267.299 22.027 -21.912 58.5157 -1707.74 PRESSAVG: 1004400 665.14 -23.658 9.96306 -23.658 775.512 92.2012 6.24356 86.805 -1390.73 GPRESSAVG: 1004400 670.412 -32.8818 5.29552 -30.1174 778.854 93.1 11.4913 83.6605 -1399.07 ENERGY: 1004400 6372.1847 12291.1686 5029.7690 239.4397 -113682.3486 1059.8512 1.5215 0.0000 35037.9106 -53650.5032 306.9804 -88688.4138 -53464.1702 307.6353 -12425.1597 -349.7564 454283.8029 16.6402 16.7305 SMD 1004500 -14.931 -9.17979 -4.68342 0 -0 5.70256 PRESSURE: 1004500 -12104.1 -103.594 -172.23 -103.594 -11326.6 -33.0201 -173.621 -29.9322 -13588.5 GPRESSURE: 1004500 514.749 -84.1529 26.9583 -123.366 936.161 176.355 -35.6614 109.128 -1277.84 PRESSAVG: 1004500 745.749 -68.1512 -83.748 -68.1512 691.428 -2.79793 -85.5299 -2.35797 -1403.97 GPRESSAVG: 1004500 736.634 -64.3681 -72.0641 -65.7828 695.118 3.40778 -97.7689 10.1097 -1401.22 ENERGY: 1004500 6391.4686 12158.6384 5058.3803 247.0280 -113802.1910 1275.5399 0.8568 0.0000 34942.9829 -53727.2960 306.1487 -88670.2789 -53548.2689 307.8805 -12339.7409 57.6913 453833.9483 11.0687 10.1762 SMD 1004600 -14.9915 -9.18809 -4.10922 0 0 -194.119 PRESSURE: 1004600 -11668.2 15.4626 -101.566 15.4626 -11726.3 33.497 -106.163 23.7746 -13716.7 GPRESSURE: 1004600 550.775 65.309 -81.2221 -136.791 593.225 182.962 -72.5981 114.081 -1392.12 PRESSAVG: 1004600 665.298 -82.9766 -83.407 -82.9766 734.788 4.5911 -86.1497 3.52761 -1352.93 GPRESSAVG: 1004600 662.106 -83.0879 -101.438 -89.5872 731.045 2.87811 -65.005 -12.0935 -1356.89 ENERGY: 1004600 6473.6869 12199.0785 4996.6026 227.4964 -113584.6615 1065.8157 1.4193 0.0000 34901.9610 -53718.6012 305.7893 -88620.5621 -53543.3373 307.5396 -12370.3871 -82.7074 454885.9065 15.7186 12.0875 SMD 1004700 -15.1813 -8.94871 -4.22506 0 0 -154.221 PRESSURE: 1004700 -11115.5 2.5266 136.854 2.5266 -11864.2 609.609 131.073 601.815 -14198.4 GPRESSURE: 1004700 1031.33 -110.107 153.232 18.9861 489.732 474.631 198.553 467.591 -1523.54 PRESSAVG: 1004700 617.412 -56.2208 -88.3199 -56.2208 681.662 60.503 -93.8244 53.5462 -1366.63 GPRESSAVG: 1004700 613.362 -63.1527 -90.4003 -48.6189 678.695 54.2753 -104.189 63.6288 -1354.54 ENERGY: 1004700 6371.0708 12142.8814 5022.7770 253.1604 -113884.6304 1366.8241 2.4255 0.0000 35058.4679 -53667.0234 307.1605 -88725.4912 -53486.5877 306.8649 -12392.7017 -0.8257 454742.4063 -22.5203 -20.8261 SMD 1004800 -15.1409 -9.36243 -4.83141 0 -0 56.0714 PRESSURE: 1004800 -11753.5 -364.862 13.5224 -364.862 -11794.2 139.828 7.01858 131.794 -13013.8 GPRESSURE: 1004800 452.681 -398.653 21.912 -385.807 488.403 40.508 122.955 123.542 -741.801 PRESSAVG: 1004800 613.939 -78.0488 123.651 -78.0488 702.92 104.521 114.962 96.4701 -1356.99 GPRESSAVG: 1004800 616.107 -80.2185 135.725 -73.3259 716.788 101.753 109.063 76.485 -1368.12 ENERGY: 1004800 6290.5645 12241.6407 5035.4932 232.5167 -113902.2319 1390.0152 1.6248 0.0000 35161.8098 -53548.5670 308.0659 -88710.3768 -53365.8113 307.4795 -12187.1923 66.4273 454792.7419 -13.3770 -11.7431 SMD 1004900 -15.1845 -9.33175 -5.06893 0 -0 138.238 PRESSURE: 1004900 -11120.1 8.45546 -68.6704 8.45546 -11330.1 -5.27115 -69.3853 -18.2943 -13330.3 GPRESSURE: 1004900 909.154 -183.711 19.2307 -139.925 784.928 -86.3228 230.11 -144.658 -1002.48 PRESSAVG: 1004900 588.155 -117.439 -30.9974 -117.439 765.567 -3.72582 -31.4908 -15.6096 -1264.52 GPRESSAVG: 1004900 593.055 -113.548 -37.0965 -118.052 761.403 -5.99599 -19.7854 9.75267 -1263.84 ENERGY: 1004900 6359.3186 12244.0622 5051.7504 254.0409 -113806.9061 1357.2729 1.6483 0.0000 34996.5723 -53542.2403 306.6182 -88538.8127 -53359.2433 307.8704 -11926.8183 230.5350 454093.3372 29.7352 30.2057 SMD 1005000 -15.2062 -9.15732 -4.58173 0 0 -31.3597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1005000 -11658.6 60.1716 87.4486 60.1716 -11610.1 -8.60425 88.9541 -22.6342 -13059.6 GPRESSURE: 1005000 697.353 86.9663 210.092 8.01752 832.382 -0.400477 123.331 69.5205 -909.186 PRESSAVG: 1005000 779.25 -39.9673 -23.4928 -39.9673 652.013 -101.331 -25.7683 -111.27 -1513.33 GPRESSAVG: 1005000 784.344 -30.3183 -23.1883 -49.0432 643.86 -99.6575 -41.6393 -113.074 -1509.03 TIMING: 1005000 CPU: 22937.9, 0.02295/step Wall: 22937.9, 0.02295/step, 31.8432 hours remaining, 176.097656 MB of memory 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 6361.0798 12391.6539 5046.6830 257.4997 -113932.3015 1427.5204 1.1916 0.0000 35039.2712 -53407.4019 306.9923 -88446.6731 -53221.4861 307.7178 -12109.4110 206.8498 455305.9439 -27.3546 -26.9402 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 -15.6067 -9.05606 -4.28089 0 0 -136.218 PRESSURE: 1005100 -11443.5 219.393 256.557 219.393 -11688 -127.694 251.709 -139.317 -13355.7 GPRESSURE: 1005100 727.053 51.1408 279.152 209.32 780.294 -185.473 113.255 -148.702 -1494.13 PRESSAVG: 1005100 725.861 -100.948 30.5385 -100.948 756.631 -38.7506 28.4971 -50.9696 -1454.52 GPRESSAVG: 1005100 719.385 -111.955 33.1003 -94.0239 766.298 -30.2226 28.8016 -58.3032 -1455.32 ENERGY: 1005100 6298.0101 12202.3996 5047.2290 255.0605 -113507.1754 1230.5275 0.6573 0.0000 35058.1256 -53415.1657 307.1575 -88473.2913 -53224.5029 307.6672 -12162.4023 4.4063 455923.9606 9.3256 10.1215 SMD 1005200 -15.7074 -9.24539 -4.21307 0 0 -160.123 PRESSURE: 1005200 -11170.1 -22.5669 79.0144 -22.5669 -11765.1 223.446 75.4931 215.685 -13851.4 GPRESSURE: 1005200 941.047 91.0019 251.178 -31.4009 547.853 322.932 225.284 125.533 -1550.22 PRESSAVG: 1005200 734.236 -63.9853 100.296 -63.9853 697.812 -42.8748 97.7886 -52.2978 -1436.95 GPRESSAVG: 1005200 734.618 -57.8261 96.9475 -69.7704 697.235 -52.3895 106.543 -50.6302 -1435.18 ENERGY: 1005200 6351.7408 12206.8308 5041.1481 238.9945 -113339.1129 1025.2400 0.6587 0.0000 35135.5583 -53338.9419 307.8359 -88474.5002 -53149.2069 307.6072 -12262.2035 -20.4411 455482.8139 -1.6347 -1.1100 SMD 1005300 -15.0694 -9.20434 -4.63599 0 0 -13.5513 PRESSURE: 1005300 -12034.6 -88.5616 -418.11 -88.5616 -11711.5 135.972 -415.912 121.439 -13755.5 GPRESSURE: 1005300 428.291 127.671 -227.113 -89.8151 695.481 313.11 -99.7699 262.287 -1232.51 PRESSAVG: 1005300 673.508 -35.6283 -7.38166 -35.6283 765.765 -35.5561 -6.94768 -44.6441 -1462.97 GPRESSAVG: 1005300 673.995 -37.6664 -3.15142 -30.509 758.061 -34.2649 -9.87202 -40.2316 -1460.63 ENERGY: 1005300 6368.2513 12271.0213 5007.1633 244.7632 -113790.3144 1360.2262 1.3251 0.0000 35176.1920 -53361.3721 308.1919 -88537.5641 -53174.8795 308.6150 -12500.5388 -36.2450 455165.0371 -7.8993 -9.5250 SMD 1005400 -14.769 -9.37108 -4.75315 0 -0 26.8 PRESSURE: 1005400 -11528.7 -24.5501 -168.722 -24.5501 -12144.8 20.8695 -167.612 6.70369 -13712.1 GPRESSURE: 1005400 691.314 94.8617 -139.929 -8.7438 271.107 78.5896 -137.485 -49.3431 -1466.26 PRESSAVG: 1005400 702.947 -148.782 -88.9681 -148.782 768.327 -47.6702 -89.7427 -61.5456 -1461.71 GPRESSAVG: 1005400 706.025 -146.324 -90.7765 -155.438 764.148 -45.9598 -86.8418 -60.4695 -1466.39 ENERGY: 1005400 6337.2050 12208.9866 4979.3205 260.7602 -113342.9426 1022.0974 1.5900 0.0000 35167.6930 -53365.2899 308.1175 -88532.9829 -53176.2094 308.3907 -12461.8965 -167.9475 455733.9726 3.1865 1.2623 SMD 1005500 -14.9346 -9.50776 -4.79722 0 -0 41.7653 PRESSURE: 1005500 -11824.6 -191.447 -470.814 -191.447 -11678.4 319.379 -472.49 309.221 -13844.7 GPRESSURE: 1005500 524.031 9.3068 -308.266 -148.636 507.02 193.541 -194.405 136.153 -1434.61 PRESSAVG: 1005500 740.215 -90.6663 -24.468 -90.6663 730.126 -80.034 -23.0388 -91.2047 -1372.26 GPRESSAVG: 1005500 736.096 -85.8976 -31.3866 -86.7452 724.574 -68.2546 -27.721 -95.8138 -1374.65 ENERGY: 1005500 6337.3510 12155.4529 5002.7118 251.6419 -113579.5044 1214.0633 1.3957 0.0000 35159.8148 -53457.0730 308.0484 -88616.8878 -53273.3670 307.6285 -12449.2109 -134.5183 455668.8359 32.6924 28.6726 SMD 1005600 -15.1303 -9.09196 -4.40333 0 0 -95.4193 PRESSURE: 1005600 -12195.3 -188.006 -170.223 -188.006 -11292.3 -63.6214 -172.699 -66.7812 -13802.9 GPRESSURE: 1005600 323.818 -76.3523 -86.2556 -9.0086 733.411 -129.799 32.95 171.594 -1266.11 PRESSAVG: 1005600 604.284 -150.817 -102.67 -150.817 709.59 76.55 -106.389 69.6883 -1301.66 GPRESSAVG: 1005600 605.348 -146.261 -95.5943 -148.93 717.252 73.6102 -104.054 66.0885 -1301.29 ENERGY: 1005600 6354.7160 12147.4387 4980.9030 260.6165 -113532.9698 1208.9625 1.5253 0.0000 35165.3044 -53413.5034 308.0965 -88578.8077 -53232.6598 307.7858 -12430.1283 -69.6262 455212.7144 4.0703 7.1029 SMD 1005700 -15.4919 -9.09561 -4.39415 0 0 -98.9538 PRESSURE: 1005700 -11581.3 -264.093 -43.2092 -264.093 -11130.1 -279.748 -41.9098 -289.211 -13478.5 GPRESSURE: 1005700 645.409 -134.869 245.242 -28.9281 719.928 -144.967 -37.4963 -195.737 -1261.79 PRESSAVG: 1005700 528.823 -62.273 -30.1882 -62.273 784.488 55.5324 -27.5144 50.0464 -1302.49 GPRESSAVG: 1005700 529.24 -74.5583 -30.4807 -63.0849 779.779 53.4183 -28.4642 55.1011 -1306.03 ENERGY: 1005700 6353.0059 12336.1958 5024.7574 247.8647 -113910.4488 1424.4605 0.8851 0.0000 35108.3652 -53414.9143 307.5977 -88523.2795 -53226.1057 308.4532 -12063.2956 34.5158 454810.0674 3.6074 0.9951 SMD 1005800 -15.7185 -9.23206 -4.61932 0 0 -21.0789 PRESSURE: 1005800 -12123.8 -289.126 -125.926 -289.126 -11835.9 -17.6624 -128.127 -30.0911 -13968 GPRESSURE: 1005800 303.676 -255.724 33.5013 -327.785 320.667 -140.587 -102.486 -148.467 -1394.73 PRESSAVG: 1005800 504.11 -72.5966 -36.0513 -72.5966 831.489 -72.2373 -35.8968 -81.641 -1439.99 GPRESSAVG: 1005800 509.007 -71.5195 -38.658 -68.4898 837.176 -84.4599 -41.7785 -72.885 -1438.05 ENERGY: 1005800 6356.5169 12266.7075 5031.8053 244.6146 -113564.7370 1081.7229 1.2307 0.0000 35069.3180 -53512.8211 307.2556 -88582.1391 -53326.0651 308.1993 -12642.5577 -256.7949 455720.0498 -34.7977 -30.6220 SMD 1005900 -15.1834 -9.45553 -4.72861 0 -0 16.54 PRESSURE: 1005900 -11417.6 44.474 -192.504 44.474 -11221.5 19.6472 -192.576 14.0715 -13032.8 GPRESSURE: 1005900 730.927 31.2121 35.5937 -7.69382 887.539 -59.404 -87.133 -83.9165 -855.231 PRESSAVG: 1005900 463.427 -36.3915 -70.0373 -36.3915 791.552 -85.9844 -74.6001 -96.9032 -1230.57 GPRESSAVG: 1005900 457.512 -37.7424 -74.5858 -39.2997 795.725 -81.0179 -71.1887 -104.588 -1230.09 ENERGY: 1005900 6364.7553 12254.6356 5041.7101 243.3721 -113658.9573 1177.3153 1.0455 0.0000 35033.9796 -53542.1438 306.9459 -88576.1235 -53359.6048 307.9558 -11890.6345 254.4117 454876.0131 8.1349 7.7158 SMD 1006000 -14.6907 -9.28576 -4.69578 0 -0 4.787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1006000 -11524.6 167.375 172.257 167.375 -11554.7 21.1908 182.857 20.2885 -13053.1 GPRESSURE: 1006000 611.338 316.971 142.566 99.5126 774.226 -157.7 97.5281 -165.328 -922.644 PRESSAVG: 1006000 483.844 -23.6033 10.1323 -23.6033 718.001 -19.0532 15.997 -23.444 -1301.37 GPRESSAVG: 1006000 477.112 -28.8065 14.8978 -22.5031 707.854 -13.8091 13.1875 -23.9918 -1299.29 TIMING: 1006000 CPU: 22960.7, 0.0228328/step Wall: 22960.7, 0.0228328/step, 31.6742 hours remaining, 176.097656 MB of memory 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 6397.5973 12307.3187 4983.8622 244.8999 -113971.7152 1338.5761 1.5461 0.0000 35178.8117 -53519.1031 308.2149 -88697.9148 -53335.2518 308.1731 -12044.1405 154.3065 455442.2166 -33.1747 -38.1068 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 -14.6442 -8.99966 -4.61634 0 0 -23.156 PRESSURE: 1006100 -11950.9 68.206 -107.066 68.206 -11460.9 354.494 -99.4685 351.209 -13546.8 GPRESSURE: 1006100 302.275 58.8491 -188.858 188.373 596.359 396.098 -132.268 291.031 -1249.56 PRESSAVG: 1006100 506.206 64.6456 -27.0098 64.6456 680.448 -15.5128 -16.8555 -15.6789 -1125.16 GPRESSAVG: 1006100 515.919 75.0757 -25.8566 64.6926 687.149 -18.4197 -20.6861 -17.682 -1127.34 ENERGY: 1006100 6375.3498 12172.6701 5067.2270 241.4108 -113436.7113 1016.7942 1.3255 0.0000 34965.6641 -53596.2698 306.3474 -88561.9338 -53411.4376 307.8549 -12319.5043 -116.9753 455373.1896 20.4982 25.2420 SMD 1006200 -15.4086 -9.03021 -4.61109 0 0 -25.3275 PRESSURE: 1006200 -11054 63.8439 -71.158 63.8439 -10883.6 -166.446 -63.7739 -172.281 -13240.6 GPRESSURE: 1006200 891.918 -89.5309 -99.5693 -14.7865 1056.86 -69.0482 -55.7285 -123.531 -1043.43 PRESSAVG: 1006200 511.297 21.6297 -17.0865 21.6297 666.111 39.9361 -8.9712 36.6866 -1191.46 GPRESSAVG: 1006200 514.861 16.2639 -16.3331 25.3282 665.245 39.2141 2.60823 33.0499 -1189.74 ENERGY: 1006200 6254.3589 12064.0386 5066.5821 239.0771 -113530.6685 1231.3450 1.3396 0.0000 35118.9819 -53554.9453 307.6907 -88673.9272 -53365.8881 307.7018 -11726.0718 301.7806 455002.0147 -4.6825 -3.2127 SMD 1006300 -15.6011 -9.4721 -4.46189 0 0 -77.507 PRESSURE: 1006300 -11822.9 161.023 200.413 161.023 -11819.9 199.382 213.928 187.11 -13380.9 GPRESSURE: 1006300 415.243 152.832 -2.78146 51.9829 571.021 99.2314 14.1121 150.486 -1190.28 PRESSAVG: 1006300 682.449 88.8527 -128.045 88.8527 613.446 -33.807 -118.472 -41.8835 -1265.83 GPRESSAVG: 1006300 677.391 89.1101 -129.441 86.3616 614.87 -39.9571 -117.107 -43.1993 -1265.66 ENERGY: 1006300 6374.0916 12105.1562 4985.3166 260.4134 -113517.6787 1129.6381 2.0955 0.0000 34964.6495 -53696.3179 306.3385 -88660.9673 -53513.2855 307.3673 -12341.2425 -68.0043 455884.9672 10.0201 8.8654 SMD 1006400 -14.9692 -9.82145 -4.28607 0 0 -138.933 PRESSURE: 1006400 -11858.1 519.859 28.5586 519.859 -11839.5 478.821 43.1527 472.725 -13853 GPRESSURE: 1006400 643.518 183.302 64.8877 228.993 551.363 365.24 -17.8649 281.098 -1640.23 PRESSAVG: 1006400 534.95 -2.89237 -63.2146 -2.89237 583.768 105.409 -49.2212 94.4938 -1103.8 GPRESSAVG: 1006400 543.396 -10.4476 -63.7109 -6.10286 590.527 115.639 -49.0154 99.5775 -1106.52 ENERGY: 1006400 6298.7822 12126.9787 5005.9925 229.1812 -113606.5696 1215.8008 2.0003 0.0000 35131.6523 -53596.1816 307.8017 -88727.8339 -53412.5207 307.1778 -12516.8595 -148.4505 455744.9723 4.9713 9.1349 SMD 1006500 -15.002 -9.33325 -4.63839 0 0 -16.8867 PRESSURE: 1006500 -12012 11.6816 92.0887 11.6816 -12006.7 40.7328 108.196 32.3949 -13013.9 GPRESSURE: 1006500 443.279 -47.1412 84.8233 -119.78 189.798 23.768 89.9784 28.1423 -1252.27 PRESSAVG: 1006500 628.915 5.00691 -16.5304 5.00691 534.363 74.5229 -3.18846 68.8469 -1101.54 GPRESSAVG: 1006500 627.266 18.0463 -6.35653 -5.06693 530.289 61.855 -11.0622 76.8707 -1101.94 ENERGY: 1006500 6358.3889 12306.9124 5043.3856 247.9229 -113429.7306 999.8317 1.5530 0.0000 34959.1022 -53512.6339 306.2899 -88471.7361 -53334.0438 307.7330 -12344.2087 -206.3979 455904.4509 20.5806 18.5388 SMD 1006600 -15.5276 -8.8914 -4.89501 0 -0 71.913 PRESSURE: 1006600 -11973.8 81.6447 -303.498 81.6447 -11734.4 232.877 -296.221 217.968 -12895.8 GPRESSURE: 1006600 703.432 -78.9027 -304.017 59.6019 651.603 12.5837 -138.585 51.7462 -728.913 PRESSAVG: 1006600 682.98 19.9007 -8.49758 19.9007 455.427 -10.974 0.997645 -22.0608 -1087.78 GPRESSAVG: 1006600 674.378 16.7219 -32.6007 19.8255 455.568 3.75029 18.3798 -25.4965 -1087.54 ENERGY: 1006600 6343.2444 12100.7285 4936.3882 259.1942 -113653.5233 1420.8034 2.9141 0.0000 35041.3424 -53548.9081 307.0104 -88590.2505 -53368.7256 307.9614 -12201.3355 208.7072 454568.2139 16.8746 14.1341 SMD 1006700 -15.5645 -9.26733 -4.78276 0 -0 32.5718 PRESSURE: 1006700 -11894.9 33.2416 -332.422 33.2416 -12023.9 324.991 -334.944 314.668 -13142.9 GPRESSURE: 1006700 556.641 13.0149 -154.288 59.4999 271.246 114.395 -101.06 -58.0405 -1122.24 PRESSAVG: 1006700 638.967 -45.2485 10.0748 -45.2485 513.506 41.9154 13.0996 27.1919 -1222.14 GPRESSAVG: 1006700 644.005 -53.8152 34.9887 -40.1307 500.198 34.698 3.26599 20.9438 -1219.99 ENERGY: 1006700 6285.9184 12087.9081 5050.7385 235.8269 -113450.1737 1187.9020 2.4141 0.0000 35081.8829 -53517.5827 307.3656 -88599.4656 -53325.5885 307.7741 -12353.9110 -98.1165 455049.2094 -23.2213 -25.2612 SMD 1006800 -15.9133 -9.2385 -4.72762 0 -0 13.069 PRESSURE: 1006800 -11750 -96.5665 -245.721 -96.5665 -11932.6 213.374 -244.71 216.755 -13267.3 GPRESSURE: 1006800 373.854 -120.479 -72.3352 -256.501 377.97 40.4312 -237.772 -125.882 -1261.44 PRESSAVG: 1006800 693.277 -145.953 57.8176 -145.953 473.105 -27.7276 56.7768 -32.7939 -1102.02 GPRESSAVG: 1006800 685.069 -139.636 52.5743 -147.864 476.766 -29.5407 46.4257 -30.4698 -1103.05 ENERGY: 1006800 6356.6919 12188.2428 5034.6659 237.4548 -113505.4151 1082.1007 1.3756 0.0000 35152.1767 -53452.7068 307.9815 -88604.8835 -53266.7737 307.8820 -12316.6423 -169.8704 454610.0785 21.4533 19.5948 SMD 1006900 -15.5212 -9.35175 -4.16993 0 0 -181.016 PRESSURE: 1006900 -11631 -28.8756 -312.542 -28.8756 -11770.3 360.952 -306.513 366.709 -13361.4 GPRESSURE: 1006900 612.45 -37.9787 44.4097 -108.944 507.734 265.509 93.3391 47.7566 -1053.54 PRESSAVG: 1006900 505.987 -151.235 -33.3375 -151.235 505.188 103.818 -30.7704 111.871 -1089.26 GPRESSAVG: 1006900 507.642 -152.979 -31.6645 -150.007 514.667 106.83 -22.653 109.515 -1087.41 ENERGY: 1006900 6397.9722 12222.9349 5002.7572 239.1566 -113469.8438 1055.2777 1.4996 0.0000 35118.2174 -53432.0283 307.6840 -88550.2456 -53247.3564 308.4046 -12254.2758 22.2163 455072.1987 -26.0284 -21.7003 SMD 1007000 -14.9407 -9.51872 -3.79824 0 0 -310.487 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1007000 -11458.5 -145.155 29.1081 -145.155 -11367.4 582.146 33.8191 578.868 -13452.7 GPRESSURE: 1007000 737.793 -174.628 -77.6614 -230.606 902.165 114.57 15.474 344.963 -1121.86 PRESSAVG: 1007000 593.512 -83.5202 89.8209 -83.5202 542.992 167.182 94.7235 169.362 -1077.11 GPRESSAVG: 1007000 593.767 -77.7112 78.6803 -84.6951 534.152 175.004 95.7627 175.432 -1080.9 TIMING: 1007000 CPU: 22983.8, 0.0230652/step Wall: 22983.8, 0.0230652/step, 31.9902 hours remaining, 176.097656 MB of memory 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 6251.8684 12152.1621 5035.8560 244.0052 -113874.1122 1281.2207 1.2725 0.0000 35417.6686 -53490.0587 310.3076 -88907.7274 -53296.0279 309.1186 -12092.8843 172.6982 455322.8545 19.7991 15.6744 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 -14.5483 -9.50216 -3.84371 0 0 -295.038 PRESSURE: 1007100 -10893.5 304.152 -224.682 304.152 -11397.2 121.584 -222.837 116.67 -12656.1 GPRESSURE: 1007100 899.683 168.304 -84.1483 113.223 743.307 90.705 -91.5693 104.623 -820.32 PRESSAVG: 1007100 568.192 14.5843 -7.56939 14.5843 512.857 6.20618 -1.57465 1.44665 -1067.33 GPRESSAVG: 1007100 571.315 6.51129 1.43316 15.6348 505.509 1.01608 6.07788 7.10689 -1068.23 ENERGY: 1007100 6323.8523 12347.6545 5029.0455 233.9605 -113846.7267 1352.1218 1.3646 0.0000 35072.2480 -53486.4796 307.2812 -88558.7275 -53304.0733 307.7059 -11648.9411 274.2234 455596.8460 4.5729 2.8635 SMD 1007200 -14.4939 -9.34778 -4.35297 0 0 -118.473 PRESSURE: 1007200 -11685.4 -73.3127 -280.207 -73.3127 -12092.2 90.2951 -276.973 87.9932 -13283.5 GPRESSURE: 1007200 455.1 75.1889 -231.279 -42.4538 408.113 88.0756 -208.271 -113.905 -1051.15 PRESSAVG: 1007200 463.481 -23.2067 -22.6582 -23.2067 455.112 31.0186 -19.2525 26.6698 -1042.09 GPRESSAVG: 1007200 470.88 -17.1041 -19.8383 -23.4672 473.798 35.3162 -28.45 18.5526 -1042.24 ENERGY: 1007200 6395.0116 12073.6181 4989.2131 249.1598 -113641.0694 1377.2354 1.2184 0.0000 35051.0009 -53504.6121 307.0951 -88555.6130 -53316.6174 307.5300 -12353.7133 -62.6456 455716.7025 -41.1656 -32.5209 SMD 1007300 -14.6833 -9.22752 -4.95234 0 -0 89.3985 PRESSURE: 1007300 -11663.5 -99.5395 -125.023 -99.5395 -11847.6 30.3902 -125.802 43.3775 -13097.2 GPRESSURE: 1007300 380.041 -128.866 -169.456 -195.003 628.785 46.6623 -66.4057 111.425 -884.153 PRESSAVG: 1007300 519.508 -50.0354 -21.3576 -50.0354 565.447 89.482 -19.0691 94.8157 -1100.45 GPRESSAVG: 1007300 511.543 -59.6305 -31.8892 -50.2092 570.311 87.545 -25.1781 91.3585 -1095.01 ENERGY: 1007300 6400.8457 12285.8597 5018.9900 235.4326 -113586.1325 1193.4625 1.4771 0.0000 34944.6972 -53505.3678 306.1637 -88450.0650 -53322.5188 306.6172 -12202.7785 41.5575 456730.6481 -5.1638 -4.3861 SMD 1007400 -15.5068 -9.65068 -5.19999 0 -0 175.084 PRESSURE: 1007400 -11684.1 -38.483 -261.085 -38.483 -12285 50.1137 -267.224 67.446 -13248.9 GPRESSURE: 1007400 483.569 -105.736 -284.96 -150.433 224.329 -17.7924 -249.916 88.5053 -1154.94 PRESSAVG: 1007400 446.107 -47.3773 -3.98289 -47.3773 650.597 79.3426 -6.73297 94.7117 -1115.12 GPRESSAVG: 1007400 451.272 -42.3709 -1.73418 -40.2479 648.011 76.9993 2.22713 92.547 -1126.42 ENERGY: 1007400 6391.7216 12367.1425 4998.6257 245.3933 -113582.2038 1146.3186 1.3668 0.0000 34949.7627 -53481.8727 306.2081 -88431.6354 -53297.9819 307.3294 -12405.9920 -149.0134 455491.6602 -6.1394 -9.0464 SMD 1007500 -15.3889 -9.43848 -4.82062 0 -0 42.9448 PRESSURE: 1007500 -12285.4 266.315 314.956 266.315 -12393.1 218.238 310.816 217.705 -13456.9 GPRESSURE: 1007500 117.257 42.1649 153.017 39.3563 415.199 238.881 177.672 212.232 -1316.76 PRESSAVG: 1007500 514.284 -20.7646 8.28438 -20.7646 601.475 115 2.92347 122.312 -1074.93 GPRESSAVG: 1007500 515.806 -14.111 19.8011 -33.0842 593.102 115.101 7.0745 120.089 -1068.11 ENERGY: 1007500 6490.4281 12338.8796 5032.8589 242.7372 -113659.0822 1136.7900 1.0918 0.0000 34973.2861 -53443.0105 306.4142 -88416.2966 -53256.1403 308.3719 -12711.7907 -261.4334 456161.2418 13.6113 13.6003 SMD 1007600 -14.6437 -9.45126 -4.36934 0 0 -114.176 PRESSURE: 1007600 -12134.8 7.22866 69.9385 7.22866 -11870.6 240.942 72.2898 231.374 -12930.2 GPRESSURE: 1007600 436.583 -158.324 -94.8066 -61.1248 657.505 71.5749 111.564 90.5714 -1013.15 PRESSAVG: 1007600 546.877 22.8193 26.8338 22.8193 607.773 96.768 24.3614 89.6284 -1135.23 GPRESSAVG: 1007600 540.384 29.5064 19.735 27.6911 606.154 93.812 14.4361 92.5899 -1134.65 ENERGY: 1007600 6353.8274 12249.9295 5031.2625 239.9189 -113505.7434 1076.1293 1.3299 0.0000 35158.5443 -53394.8017 308.0373 -88553.3460 -53210.0597 308.5463 -12311.8652 26.9808 456181.6555 6.4717 3.9637 SMD 1007700 -14.3377 -9.59563 -4.32929 0 0 -128.434 PRESSURE: 1007700 -11552.6 173.707 -180.627 173.707 -11266.2 676.039 -184.344 661.097 -12668 GPRESSURE: 1007700 747.495 119.969 -4.16436 104.385 1043.33 424.854 -117.298 233.682 -592.883 PRESSAVG: 1007700 495.679 -0.199381 -38.8177 -0.199381 630.05 97.9009 -39.8622 85.3415 -1205.45 GPRESSAVG: 1007700 494.057 -10.4914 -33.2858 2.64664 626.173 102.902 -42.2783 82.0027 -1201.38 ENERGY: 1007700 6354.7595 12273.6663 5105.1190 231.7185 -113957.3248 1507.5882 1.9842 0.0000 35126.6691 -53355.8201 307.7580 -88482.4892 -53167.3140 308.3714 -11828.9456 399.3126 454209.7462 -26.5721 -27.0505 SMD 1007800 -14.2276 -9.43924 -4.54338 0 0 -54.4094 PRESSURE: 1007800 -11548.7 161.507 0.767546 161.507 -11784.3 141.363 -3.92274 126.461 -13023 GPRESSURE: 1007800 689.27 -10.1958 25.0512 -69.3123 258.469 44.4911 77.4135 -51.4668 -1194.53 PRESSAVG: 1007800 361.85 -25.3068 64.5228 -25.3068 731.225 127.713 58.3922 111.612 -1050.37 GPRESSAVG: 1007800 366.832 -24.7963 61.5732 -24.1272 737.892 113.1 64.7018 120.049 -1058.32 ENERGY: 1007800 6311.4834 12211.5438 5059.5200 236.7239 -113468.3391 1137.5767 2.0318 0.0000 35246.5605 -53262.8989 308.8084 -88509.4595 -53066.4840 308.7309 -12118.6839 -82.2627 455482.9948 14.2350 15.4684 SMD 1007900 -14.1695 -9.6379 -4.2603 0 0 -153.095 PRESSURE: 1007900 -11974.8 -208.844 -144.204 -208.844 -11834.3 304.816 -148.943 294.516 -13467.2 GPRESSURE: 1007900 108.43 -220.264 -199.377 -17.9721 247.893 275.17 -155.183 316.599 -1735.82 PRESSAVG: 1007900 506.53 -58.5865 -29.5878 -58.5865 666.858 134.192 -37.3216 121.26 -1170.83 GPRESSAVG: 1007900 508.425 -63.1278 -41.2218 -44.6252 663.383 143.329 -30.7786 116.151 -1166.07 ENERGY: 1007900 6343.7763 12223.8578 5022.9327 256.9318 -113475.5430 1094.1744 1.8945 0.0000 35225.5149 -53306.4605 308.6241 -88531.9754 -53118.1030 308.5092 -12425.4268 -459.8325 455613.0909 0.8529 1.9119 SMD 1008000 -14.5465 -9.13211 -4.02042 0 0 -236.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1008000 -11242.1 -58.0763 -299.226 -58.0763 -10545 301.189 -302.345 298.01 -12531.4 GPRESSURE: 1008000 1073.43 122.735 -284.596 27.0577 1694.93 292.567 -139.22 383.975 -471.853 PRESSAVG: 1008000 437.956 -51.6125 -91.1349 -51.6125 739.533 102.208 -95.3469 96.6093 -1163.65 GPRESSAVG: 1008000 434.091 -43.5002 -74.8827 -63.5549 747.575 107.078 -96.158 103.562 -1161.46 TIMING: 1008000 CPU: 23006.6, 0.0227822/step Wall: 23006.6, 0.0227822/step, 31.5913 hours remaining, 176.097656 MB of memory 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 6486.4645 12229.6167 5028.5992 264.5141 -113913.5546 1608.1629 2.5846 0.0000 35113.5359 -53180.0768 307.6430 -88293.6127 -52997.3596 308.2966 -11439.5083 765.4994 454403.3156 4.6136 6.7370 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 -15.1253 -8.90926 -4.45237 0 0 -87.0678 PRESSURE: 1008100 -12474.1 -286.031 -139.354 -286.031 -11640.7 463.559 -143.346 470.223 -13330.9 GPRESSURE: 1008100 -97.8823 -120.549 47.6575 -64.122 250.019 304.073 -86.4791 333.026 -1158.42 PRESSAVG: 1008100 515.231 -89.6181 -104.697 -89.6181 750.805 135.168 -105.578 133.961 -1233.95 GPRESSAVG: 1008100 522.833 -90.9743 -106.274 -89.7312 748.136 128.702 -109.707 126.361 -1231.72 ENERGY: 1008100 6459.7625 12225.6960 5028.3663 248.8281 -113546.4596 1100.2396 1.6047 0.0000 35315.7462 -53166.2162 309.4146 -88481.9624 -52979.1843 309.6282 -12481.9110 -335.4264 456494.4531 10.6961 13.0835 SMD 1008200 -15.0073 -9.36393 -5.00212 0 -0 103.564 PRESSURE: 1008200 -12354 -205.191 -19.1336 -205.191 -11466.2 568.084 -19.292 560.697 -13627.5 GPRESSURE: 1008200 233.95 11.0906 -56.7039 -32.2843 639.77 336.151 -104.06 572.907 -1504.09 PRESSAVG: 1008200 416.861 -3.77116 -38.5078 -3.77116 782.322 80.5725 -41.1691 80.536 -1071.35 GPRESSAVG: 1008200 411.18 -0.674496 -43.7131 1.44736 786.326 72.4865 -50.5242 81.9404 -1071.15 ENERGY: 1008200 6382.3781 12181.4815 5030.7721 225.6756 -113312.0881 1102.0429 1.4632 0.0000 35223.4351 -53164.8396 308.6058 -88388.2747 -52970.7872 308.7422 -12482.5706 -210.1231 456438.0412 42.6126 42.1202 LDB: ============= START OF LOAD BALANCING ============== 23019.8 LDB: ============== END OF LOAD BALANCING =============== 23019.8 SMD 1008300 -15.1509 -9.32849 -5.16833 0 -0 160.959 PRESSURE: 1008300 -12007.6 -120.003 -288.961 -120.003 -11577.3 341.972 -283.369 326.789 -13648.4 GPRESSURE: 1008300 515.659 -37.6854 -267.026 91.8825 742.116 288.626 -106.325 164.086 -1403.4 PRESSAVG: 1008300 484.109 13.8253 -55.1178 13.8253 921.652 114.713 -53.9674 102.812 -1360.49 GPRESSAVG: 1008300 476.784 13.6606 -57.343 8.52525 920.513 124.371 -48.9358 113.999 -1366.72 ENERGY: 1008300 6424.2497 12231.8526 5034.4324 243.5372 -113737.9753 1316.3079 1.6252 0.0000 35336.1849 -53149.7855 309.5937 -88485.9704 -52967.6256 308.7184 -12411.1270 -48.5407 455793.5369 15.0901 10.1937 LDB: ============= START OF LOAD BALANCING ============== 23022.1 LDB: TIME 23022.1 LOAD: AVG 1.56022 MAX 1.60372 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28074 LDB: TIME 23022.1 LOAD: AVG 1.56022 MAX 1.60372 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28074 LDB: ============== END OF LOAD BALANCING =============== 23022.1 SMD 1008400 -15.1544 -9.01444 -4.59993 0 0 -36.8473 PRESSURE: 1008400 -11748 -208.647 -65.0472 -208.647 -11634.7 125.853 -57.2586 114.285 -13337.6 GPRESSURE: 1008400 501.418 -223.606 -14.8278 -116.676 745.847 111.26 43.2679 93.6797 -1113.24 PRESSAVG: 1008400 376.679 -101.411 -22.5593 -101.411 845.002 40.6736 -15.2006 30.0286 -1270.45 GPRESSAVG: 1008400 387.328 -107.316 -16.0855 -107.511 836.593 43.9478 -4.06093 26.0348 -1271.5 ENERGY: 1008400 6422.1333 12250.0549 5007.0064 237.4305 -113886.8541 1325.4059 2.2271 0.0000 35372.8823 -53269.7138 309.9152 -88642.5960 -53078.2896 308.8958 -12240.1063 44.6751 455383.0258 -16.2568 -15.8606 SMD 1008500 -15.0516 -9.22416 -4.03878 0 0 -232.136 PRESSURE: 1008500 -11146.5 -105.867 355.559 -105.867 -11569.5 353.261 367.808 331.844 -13300.2 GPRESSURE: 1008500 823.982 -71.0856 98.8838 -16.9037 899.924 206.107 161.678 287.393 -1199.88 PRESSAVG: 1008500 543.085 -107.791 33.381 -107.791 870.092 99.2758 42.8234 82.7835 -1347.87 GPRESSAVG: 1008500 536.186 -108.241 30.5758 -104.444 878.021 100.71 32.0219 80.5113 -1339.11 ENERGY: 1008500 6482.8295 12330.8231 5055.1178 247.9426 -113757.0287 1271.9433 2.4699 0.0000 35082.7562 -53283.1463 307.3733 -88365.9025 -53102.7301 308.7960 -12005.4049 174.6761 455406.0032 21.7681 25.0330 SMD 1008600 -15.2064 -9.22721 -4.15529 0 0 -192.008 PRESSURE: 1008600 -12467.9 -55.5843 205.212 -55.5843 -12041.7 -135.002 221.675 -156.822 -13509.6 GPRESSURE: 1008600 -103.52 80.61 11.201 -68.7195 171.06 -121.189 170.756 -260.083 -1395.79 PRESSAVG: 1008600 485.208 57.6796 11.5128 57.6796 743.267 111.199 29.0717 90.0544 -1208.33 GPRESSAVG: 1008600 488.858 65.5109 -2.05133 59.8499 735.054 109.059 34.3712 79.4496 -1214.39 ENERGY: 1008600 6550.0933 12139.6879 5063.8302 267.4465 -113108.3710 799.2930 2.2787 0.0000 34965.2720 -53320.4695 306.3440 -88285.7415 -53137.7081 308.7384 -12673.0617 -442.7501 456240.1955 6.7164 3.1723 SMD 1008700 -15.0693 -9.33846 -4.4676 0 0 -83.8623 PRESSURE: 1008700 -11609.3 129.593 275.967 129.593 -11288.8 152.175 287.741 140.62 -13563.9 GPRESSURE: 1008700 662.492 -6.12327 35.3368 -97.8087 914.381 129.201 123.728 57.7826 -1273.53 PRESSAVG: 1008700 430.34 -3.30199 -78.8026 -3.30199 887.149 24.2286 -64.2069 5.65017 -1282.45 GPRESSAVG: 1008700 426.428 -25.4494 -66.8003 -2.29255 892.196 27.036 -62.9208 9.79239 -1290.49 ENERGY: 1008700 6409.8355 12173.6948 5052.0022 256.3681 -113714.6236 1266.2417 1.6448 0.0000 35292.2636 -53262.5729 309.2089 -88554.8364 -53074.4138 308.3920 -12154.0017 101.1159 455018.7079 11.6794 9.3769 SMD 1008800 -15.0719 -9.05204 -4.90405 0 -0 67.4111 PRESSURE: 1008800 -11965 159.295 425.809 159.295 -11022.3 280.302 433.259 280.711 -13224.6 GPRESSURE: 1008800 397.514 72.378 42.1071 -59.3417 1295.37 143.358 -191.99 91.8574 -1128.47 PRESSAVG: 1008800 546.2 -88.1998 22.5562 -88.1998 811.018 85.5245 35.0774 80.1319 -1320.11 GPRESSAVG: 1008800 552.624 -77.519 22.7098 -93.0612 804.317 83.8388 29.0607 88.0614 -1319.01 ENERGY: 1008800 6407.6913 12295.3082 5007.8930 237.7902 -113546.4069 1261.2422 1.2639 0.0000 35047.5897 -53287.6284 307.0652 -88335.2181 -53101.5328 308.3319 -12070.6608 188.1385 454762.5892 12.3690 12.6443 SMD 1008900 -14.8378 -9.28536 -5.06293 0 -0 122.26 PRESSURE: 1008900 -11915.8 409.048 153.272 409.048 -11915.6 304.437 162.522 302.198 -13746 GPRESSURE: 1008900 290.252 321.754 -129.812 140.725 474.174 147.707 71.8161 16.3588 -1529.02 PRESSAVG: 1008900 509.209 -161.794 54.1034 -161.794 808.567 100.214 62.3644 95.4055 -1320.52 GPRESSAVG: 1008900 504.832 -164.786 57.5565 -165.14 816.397 107.151 67.5855 85.123 -1318.02 ENERGY: 1008900 6451.7955 12136.1427 5013.9707 234.3699 -113562.5184 1211.3499 1.4358 0.0000 35241.7432 -53271.7108 308.7662 -88513.4540 -53087.3060 307.9121 -12525.7851 -254.8657 455911.7949 -0.9140 1.0703 SMD 1009000 -14.8114 -9.39184 -4.61928 0 0 -32.2122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1009000 -11117.2 460.927 325.358 460.927 -10970.5 -28.927 332.972 -35.4848 -13128.5 GPRESSURE: 1009000 910.868 249.518 191.604 125.452 1502.49 -109.69 26.0267 -177.035 -1025.59 PRESSAVG: 1009000 646.894 -103.391 50.1819 -103.391 781.587 84.5103 54.2486 77.3121 -1374.68 GPRESSAVG: 1009000 639.308 -92.8232 41.2793 -96.4334 780.624 74.8999 50.0485 79.7595 -1372.41 TIMING: 1009000 CPU: 23029.4, 0.0228416/step Wall: 23029.4, 0.0228416/step, 31.6673 hours remaining, 176.097656 MB of memory 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 6420.6694 12240.6062 5074.0742 243.9514 -113684.2695 1401.4827 1.2431 0.0000 35025.5975 -53276.6451 306.8725 -88302.2426 -53090.3841 308.3079 -11738.7007 462.5879 453810.2021 17.9340 15.8400 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 -15.1018 -9.58312 -4.24831 0 0 -161.432 PRESSURE: 1009100 -11663.3 -119.603 129.159 -119.603 -11940.2 -150.088 135.883 -154.207 -13188.6 GPRESSURE: 1009100 535.303 -130.789 118.198 -143.663 638.577 -130.81 -32.522 -5.56582 -1170.76 PRESSAVG: 1009100 529.06 -83.939 79.8193 -83.939 735.947 -36.4072 87.5518 -39.0698 -1347.12 GPRESSAVG: 1009100 529.962 -81.5973 90.8412 -84.3932 729.139 -33.5494 76.5821 -34.4425 -1344.32 ENERGY: 1009100 6409.1937 12278.0429 5042.3567 260.1590 -113692.1867 1236.3851 1.1406 0.0000 35101.1252 -53363.7835 307.5342 -88464.9087 -53177.6425 308.4297 -12264.0406 1.0400 454472.7983 -27.3711 -28.4071 SMD 1009200 -15.0102 -9.79456 -4.73117 0 -0 5.96452 PRESSURE: 1009200 -11659.2 -30.1903 84.8425 -30.1903 -11799.3 123.523 91.0304 123.597 -13318.9 GPRESSURE: 1009200 210.629 -223.35 -28.8631 -52.1233 378.772 -110.622 -24.466 -22.1571 -1458.78 PRESSAVG: 1009200 533.765 2.91372 -7.78328 2.91372 721.867 -1.48436 -0.574252 -1.7858 -1286.34 GPRESSAVG: 1009200 533.532 -6.03092 -9.46918 7.12092 727.808 -7.69571 2.09993 0.823222 -1285.97 ENERGY: 1009200 6535.7130 12209.3186 5002.3092 244.4199 -113454.2490 1151.3009 2.6178 0.0000 34916.6068 -53391.9628 305.9176 -88308.5696 -53212.4671 308.4150 -12259.1315 -289.7933 456250.7209 -10.2370 -8.2107 SMD 1009300 -15.0445 -9.27361 -5.25612 0 -0 187.983 PRESSURE: 1009300 -11722.3 -129.329 -220.784 -129.329 -11489 217.859 -222.745 213.982 -13241.2 GPRESSURE: 1009300 308.477 -198.65 -149.438 -126.426 442.033 135.203 -252.293 -47.5205 -1314.93 PRESSAVG: 1009300 493.951 -78.656 56.5179 -78.656 670.192 -40.6865 57.2852 -42.0032 -1124.69 GPRESSAVG: 1009300 504.842 -73.2411 49.8444 -83.1109 666.599 -32.5121 68.1944 -45.2821 -1125.65 ENERGY: 1009300 6352.8960 12238.8608 4977.3694 251.2991 -113290.2039 945.1610 1.2032 0.0000 35158.1735 -53365.2410 308.0341 -88523.4145 -53172.2646 307.7930 -12150.8554 -188.1397 456302.9169 13.1510 15.2635 SMD 1009400 -15.385 -9.49421 -5.4256 0 -0 246.51 PRESSURE: 1009400 -11154.4 -241.424 14.3115 -241.424 -11166 49.4701 13.0905 51.9146 -13117.1 GPRESSURE: 1009400 975.675 -228.527 -59.1491 -227.892 1030.26 57.2578 164.092 -5.26172 -691.333 PRESSAVG: 1009400 487.43 -225.023 66.0006 -225.023 706.794 121.307 63.4386 120.286 -1243.44 GPRESSAVG: 1009400 487.361 -227.567 58.4903 -227.357 712.266 132.773 65.3504 111.167 -1241.19 ENERGY: 1009400 6392.0660 12110.3230 4980.0216 249.3429 -113619.1259 1282.5149 0.7448 0.0000 35284.0668 -53320.0459 309.1370 -88604.1126 -53135.4029 308.1682 -11812.5047 438.1991 455068.4181 -16.4051 -13.8559 SMD 1009500 -15.7387 -9.32053 -4.90666 0 -0 65.8872 PRESSURE: 1009500 -11434 -20.0855 332.973 -20.0855 -11592.5 336.861 335.028 353.088 -13401.1 GPRESSURE: 1009500 847.57 11.7099 426.453 -140.34 665.948 203.791 496.981 295.402 -1257.56 PRESSAVG: 1009500 491.424 -92.2441 161.305 -92.2441 717.261 79.8381 161.162 92.5752 -1146.99 GPRESSAVG: 1009500 490.575 -85.6346 175.564 -92.1629 720.667 63.6032 152.804 102.988 -1148.48 ENERGY: 1009500 6441.4326 12278.5682 5027.8345 243.5617 -113467.1312 1094.8579 2.7456 0.0000 35083.7860 -53294.3448 307.3823 -88378.1308 -53108.3288 308.7451 -12142.5379 85.3199 455009.6272 20.5647 20.9193 SMD 1009600 -15.1631 -9.43269 -4.06234 0 0 -227.773 PRESSURE: 1009600 -11502.1 -141.7 101.195 -141.7 -11350.5 244.873 108.259 252.533 -12461.3 GPRESSURE: 1009600 806.098 -81.5938 50.0508 -68.3454 1185.82 216.104 178.063 284.24 -464.378 PRESSAVG: 1009600 467.882 -129.558 191.506 -129.558 728.421 111.107 193.801 123.492 -1228.35 GPRESSAVG: 1009600 466.677 -133.147 187.86 -132.916 721.792 105.792 197.09 119.45 -1231.4 ENERGY: 1009600 6412.8737 12180.5616 5016.2486 240.3703 -114045.9439 1559.3700 1.6131 0.0000 35259.7850 -53375.1215 308.9243 -88634.9065 -53183.8694 308.8515 -11771.2955 509.1796 453756.8431 -10.6828 -14.3100 SMD 1009700 -14.6019 -9.61892 -3.87895 0 0 -291.831 PRESSURE: 1009700 -11656.4 87.9224 97.1106 87.9224 -11789.8 -41.3808 119.171 -45.6981 -13159.1 GPRESSURE: 1009700 797.07 51.4004 65.8888 -77.9965 766.081 -38.4817 43.9907 36.269 -957.379 PRESSAVG: 1009700 717.592 -111.076 118.407 -111.076 620.343 89.6443 133.126 90.5655 -1265.25 GPRESSAVG: 1009700 720.711 -107.919 112.342 -102.803 626.933 98.9437 130.735 85.6307 -1263.49 ENERGY: 1009700 6411.5343 12299.3395 5013.6326 245.9707 -113632.0724 1133.2923 2.2444 0.0000 35218.3468 -53307.7119 308.5613 -88526.0587 -53126.7479 309.0640 -12201.7884 201.9242 455031.1008 24.2266 28.0518 SMD 1009800 -14.4701 -9.42687 -4.10676 0 0 -213.035 PRESSURE: 1009800 -11475.4 44.1206 581.584 44.1206 -12177.9 294.4 604.735 297.878 -14128.8 GPRESSURE: 1009800 734.055 49.1399 367.782 -202.065 546.231 59.7906 300.932 95.3038 -1856.13 PRESSAVG: 1009800 614.092 -59.6303 144.853 -59.6303 681.799 92.2191 165.837 90.2568 -1341.53 GPRESSAVG: 1009800 611.15 -52.4084 149.342 -59.4404 679.461 88.6268 162.495 98.7798 -1336.54 ENERGY: 1009800 6422.6115 12200.0592 4994.7323 241.6270 -113532.8208 1160.0893 1.8752 0.0000 35053.6188 -53458.2074 307.1180 -88511.8262 -53275.8667 309.0020 -12594.0664 -191.9485 454816.4459 -15.2116 -15.3106 SMD 1009900 -14.2307 -9.25417 -4.8204 0 -0 34.5324 PRESSURE: 1009900 -11650.4 232.255 382.361 232.255 -12242.3 -42.0047 393.905 -43.9507 -13802.7 GPRESSURE: 1009900 689.208 -37.3455 329.832 54.4755 519.602 -267.776 183.268 -266.344 -1354.31 PRESSAVG: 1009900 705.347 -31.2174 154.893 -31.2174 589.78 64.3432 170.945 65.1528 -1229.72 GPRESSAVG: 1009900 705.396 -33.3756 157.792 -51.3912 592.258 57.5879 182.258 65.2219 -1237.39 ENERGY: 1009900 6363.1139 12144.2339 5051.5557 267.0973 -113466.8760 1084.6614 1.0880 0.0000 35092.7380 -53462.3877 307.4607 -88555.1257 -53282.2416 307.5686 -12565.1284 -48.5014 454476.8420 21.8026 20.0898 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1010000 -14.1262 -9.39773 -4.92107 0 -0 69.1556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1010000 -11800.6 109.066 119.835 109.066 -11176.4 92.6204 130.339 90.3502 -13470.7 GPRESSURE: 1010000 588.269 74.5035 219.862 73.308 1182.71 18.356 207.73 -178.342 -1226.64 PRESSAVG: 1010000 687.198 8.60039 40.7795 8.60039 704.467 106.429 51.8084 104.193 -1376.67 GPRESSAVG: 1010000 682.683 -0.884184 38.0194 27.9483 697.461 110.91 55.2881 103.144 -1374.78 TIMING: 1010000 CPU: 23052.4, 0.0229603/step Wall: 23052.4, 0.0229603/step, 31.8255 hours remaining, 176.097656 MB of memory 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 6333.9519 12192.0362 5032.9763 249.7738 -113696.2948 1278.0286 1.2328 0.0000 35161.0994 -53447.1960 308.0597 -88608.2954 -53258.7466 307.7965 -12149.2388 181.4464 453814.7369 4.9991 1.7889 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 -14.7218 -9.82255 -4.82616 0 -0 35.8362 PRESSURE: 1010100 -11595.3 179.218 120.064 179.218 -11677.3 268.686 130.635 279.08 -13552.2 GPRESSURE: 1010100 307.391 123.727 240.593 -37.6242 529.26 57.6348 270.282 284.378 -1516.16 PRESSAVG: 1010100 632.965 15.0678 73.9333 15.0678 675.337 102.491 81.3435 107.648 -1288.11 GPRESSAVG: 1010100 633.424 16.5808 86.2789 11.2664 673.358 108.621 68.9263 102.121 -1288.13 ENERGY: 1010100 6357.9455 12182.6160 5051.9444 254.3737 -113668.9627 1222.2835 1.6426 0.0000 35145.3865 -53452.7707 307.9220 -88598.1572 -53272.0465 309.0113 -12274.9503 -226.5045 454656.7302 6.7293 6.2180 SMD 1010200 -15.7068 -9.80963 -4.39402 0 0 -114.633 PRESSURE: 1010200 -11961.2 -206.089 -53.6078 -206.089 -12121.6 274.666 -34.4269 281.588 -13573.8 GPRESSURE: 1010200 424.652 -319.869 139.66 -53.182 371.727 28.2922 165.044 212.803 -1550.51 PRESSAVG: 1010200 602.578 47.1229 143.459 47.1229 569.115 185.524 157.516 194.528 -1186 GPRESSAVG: 1010200 602.134 43.0297 135.131 58.6908 576.019 179.507 157.393 200.478 -1187.67 ENERGY: 1010200 6459.9146 12172.9934 5034.8837 261.0649 -113536.2265 1154.0395 2.5948 0.0000 34998.9057 -53451.8297 306.6386 -88450.7354 -53265.3789 308.1269 -12552.1993 -251.3769 455238.1001 -4.7676 -3.1715 SMD 1010300 -15.3691 -10.015 -3.95381 0 0 -267.907 PRESSURE: 1010300 -11883.2 87.4763 61.7021 87.4763 -11996 336.428 85.3272 334.528 -13575.8 GPRESSURE: 1010300 504.924 43.945 150.807 181.089 389.837 224.892 141.509 260.603 -1520.97 PRESSAVG: 1010300 545.505 57.9865 13.9636 57.9865 723.493 215.463 37.3211 219.779 -1284.78 GPRESSAVG: 1010300 554.735 63.3245 16.4364 45.5958 715.273 224.721 49.1144 212.558 -1287.52 ENERGY: 1010300 6347.0880 12164.4858 5086.7989 254.6289 -113671.6258 1063.5176 2.5209 0.0000 35243.5842 -53509.0014 308.7824 -88752.5856 -53323.7349 308.0667 -12485.0024 -208.7372 455762.4101 -5.2618 -5.8358 SMD 1010400 -14.8008 -9.34918 -4.39575 0 0 -114.729 PRESSURE: 1010400 -11379.8 135.088 -17.9744 135.088 -11189.1 81.382 2.03656 81.4104 -13019.3 GPRESSURE: 1010400 724.704 194.349 -126.912 167.141 1274.67 91.239 46.0473 147.618 -857.59 PRESSAVG: 1010400 691.947 142.163 133.64 142.163 586.561 121.491 155.645 121.557 -1265.8 GPRESSAVG: 1010400 680.196 135.039 136.563 132.852 582.244 114.964 149.084 130.74 -1258.11 ENERGY: 1010400 6398.9184 12264.9481 4998.3812 243.4697 -113733.1638 1342.5468 3.0957 0.0000 35078.5619 -53403.2420 307.3365 -88481.8039 -53217.6942 308.1405 -11862.7433 380.5941 454586.7087 4.2347 1.4419 SMD 1010500 -14.9796 -9.81224 -5.03975 0 -0 108.647 PRESSURE: 1010500 -11440.3 237.578 95.6404 237.578 -11426.6 130.846 113.071 133.354 -13375.1 GPRESSURE: 1010500 1000.89 11.2611 -77.3214 265.271 872.445 -45.5982 195.878 -19.2608 -1242.59 PRESSAVG: 1010500 553.784 26.2071 37.3776 26.2071 714.383 39.2472 56.8676 41.7347 -1299.88 GPRESSAVG: 1010500 553.758 25.2822 24.5589 33.5846 720.099 36.2918 49.8574 41.1603 -1300.4 ENERGY: 1010500 6385.8330 12287.8380 5019.2968 233.5047 -113505.1957 1078.3170 1.8287 0.0000 35075.8180 -53422.7595 307.3125 -88498.5775 -53234.3862 308.1220 -12080.6765 210.2489 455072.1261 -10.5723 -8.8476 SMD 1010600 -15.1918 -10.1489 -5.12166 0 -0 136.755 PRESSURE: 1010600 -11406.4 218.323 93.5653 218.323 -11375.3 31.4889 107.324 36.2462 -12921.7 GPRESSURE: 1010600 618.5 -40.6896 2.13741 -23.5759 546.186 -222.757 45.4206 -31.9326 -968.322 PRESSAVG: 1010600 564.017 -10.5669 76.7497 -10.5669 663.937 145.336 92.797 147.311 -1182.5 GPRESSAVG: 1010600 574.446 -11.0056 87.741 -8.29151 653.053 146.878 90.1233 134.152 -1185.38 ENERGY: 1010600 6493.1017 12252.8966 4985.1117 247.8847 -113472.5124 1079.9701 1.2760 0.0000 35012.6231 -53399.6484 306.7588 -88412.2715 -53212.0758 308.5980 -11901.1495 65.4548 454785.7818 15.1509 14.0384 SMD 1010700 -14.7096 -9.99097 -4.50005 0 0 -79.5362 PRESSURE: 1010700 -12163.8 134.424 -165.649 134.424 -11917.9 -40.7043 -149.378 -34.0735 -13348.4 GPRESSURE: 1010700 -75.7114 -226.88 -174.398 -142.57 268.167 -75.2994 -111.972 -145.569 -1212.75 PRESSAVG: 1010700 576.575 57.264 -28.8821 57.264 547.522 -58.1896 -14.3756 -55.0323 -1195.38 GPRESSAVG: 1010700 575.113 62.6247 -26.8933 57.5778 556.515 -48.1077 -4.83426 -49.5657 -1193.31 ENERGY: 1010700 6433.6540 12210.7995 5010.0061 243.6132 -113363.1928 933.7013 1.0614 0.0000 35073.1819 -53457.1754 307.2894 -88530.3573 -53271.0867 308.3293 -12476.6800 -340.0993 454947.7732 -23.7597 -20.5604 SMD 1010800 -14.6537 -9.01206 -4.1452 0 0 -203.158 PRESSURE: 1010800 -11451 478.998 -223.543 478.998 -11534.1 156.465 -215.051 168.303 -12653.6 GPRESSURE: 1010800 1016.81 278.302 -128.269 240.956 639.172 -114.961 -104.165 146.343 -857.226 PRESSAVG: 1010800 529.095 -60.8534 82.137 -60.8534 633.515 61.214 94.3842 72.8504 -1147.73 GPRESSAVG: 1010800 527.282 -61.2552 69.9377 -67.1146 642.853 50.4875 105.487 69.377 -1147.5 ENERGY: 1010800 6451.4722 12259.7984 5061.0108 257.4337 -113530.7076 1118.8833 0.8329 0.0000 35027.5679 -53353.7085 306.8898 -88381.2763 -53169.3513 307.9999 -11879.5675 266.2522 453415.3189 4.9595 7.5460 SMD 1010900 -14.9611 -9.54824 -4.33163 0 0 -138.738 PRESSURE: 1010900 -11979.1 -59.1801 224.563 -59.1801 -11854.6 300.95 234.085 313.293 -13310.5 GPRESSURE: 1010900 474.096 -99.7743 144.303 -23.9401 331.795 49.7785 130.745 81.8969 -1342.29 PRESSAVG: 1010900 543.954 42.9573 136.035 42.9573 586.914 -6.11337 144.198 5.83937 -1171.49 GPRESSAVG: 1010900 544.353 39.6436 134.392 57.5099 583.654 -6.21023 137.767 8.74761 -1176.25 ENERGY: 1010900 6343.0060 12282.6508 5016.1619 240.4395 -113289.2988 937.5339 1.8008 0.0000 35198.9744 -53268.7313 308.3915 -88467.7058 -53086.6451 307.9610 -12381.4066 -178.7985 454508.8387 -13.5396 -16.0813 SMD 1011000 -15.3832 -9.54477 -5.02568 0 -0 102.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1011000 -11716.5 83.1087 410.083 83.1087 -11795.7 -80.7484 414.106 -73.5189 -13975.9 GPRESSURE: 1011000 453.086 -127.856 271.495 -91.2413 616.83 -291.452 185.281 0.876642 -1455.93 PRESSAVG: 1011000 577.961 2.305 109.816 2.305 696.393 -42.7696 117.967 -31.9109 -1224.44 GPRESSAVG: 1011000 572.87 18.9546 111.452 -16.2014 692.817 -36.625 100.405 -30.9264 -1211.27 TIMING: 1011000 CPU: 23075.2, 0.0228762/step Wall: 23075.2, 0.0228762/step, 31.7025 hours remaining, 176.097656 MB of memory 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 6408.3616 12237.2614 5030.1657 245.1409 -113171.4771 983.7190 1.2697 0.0000 35066.4290 -53199.1297 307.2302 -88265.5588 -53013.3936 308.9394 -12496.0073 -128.6726 455126.8872 16.6369 18.1385 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 -15.043 -9.43684 -5.18219 0 -0 156.048 PRESSURE: 1011100 -12186.2 94.7569 143 94.7569 -11989.7 44.0957 137.238 46.7554 -13940.4 GPRESSURE: 1011100 398.153 -53.367 135.564 56.4665 671.56 -44.4522 318.864 -49.1708 -1593.33 PRESSAVG: 1011100 595.218 45.6576 58.6196 45.6576 702.897 16.212 56.6955 19.6271 -1289.31 GPRESSAVG: 1011100 597.932 31.0088 62.5202 42.0383 700.685 11.1935 69.9413 11.6619 -1288.23 ENERGY: 1011100 6438.2025 12160.9489 5007.5194 259.1067 -113315.5619 991.8863 2.0354 0.0000 35179.0977 -53276.7652 308.2174 -88455.8628 -53093.0967 309.2417 -12705.4421 -174.5378 454614.1657 2.9335 3.4632 SMD 1011200 -14.8424 -9.55606 -4.98096 0 -0 85.7921 PRESSURE: 1011200 -12347.6 -116.186 266.344 -116.186 -12025 18.806 266.34 16.3469 -13823.4 GPRESSURE: 1011200 66.7012 -118.976 80.0713 -124.426 315.514 26.2365 91.1222 -15.561 -1617.04 PRESSAVG: 1011200 662.587 -113.585 147.29 -113.585 668.475 -36.5721 143.572 -38.067 -1200.16 GPRESSAVG: 1011200 660.009 -103.513 142.131 -93.7733 667.97 -30.1476 144.578 -28.1183 -1213.76 ENERGY: 1011200 6382.3934 12363.3950 5065.6918 261.1718 -113209.3255 750.8001 0.8168 0.0000 35119.8482 -53265.2085 307.6983 -88385.0567 -53077.3736 308.6451 -12732.0029 -411.6085 454679.6938 43.6331 38.0729 SMD 1011300 -14.7643 -9.54678 -4.48907 0 0 -85.4345 PRESSURE: 1011300 -12080.8 -147.016 622.868 -147.016 -11820.5 110.353 628.572 106.282 -13299.3 GPRESSURE: 1011300 334.028 -95.1557 319.886 -231.832 315.219 -33.189 330.959 98.9209 -1177.64 PRESSAVG: 1011300 577.412 20.7192 172.598 20.7192 683.869 -20.2231 172.581 -23.4948 -1264.06 GPRESSAVG: 1011300 585.488 11.7107 173.33 18.6285 681.405 -17.9865 165.324 -16.345 -1268.28 ENERGY: 1011300 6347.5794 12126.4112 5068.3261 259.5262 -113427.5390 959.6874 0.1380 0.0000 35359.3294 -53306.5413 309.7965 -88665.8707 -53119.0501 309.0930 -12400.1836 -176.1299 455464.2129 -0.9267 -0.4618 SMD 1011400 -14.684 -9.8186 -4.48883 0 0 -85.8648 PRESSURE: 1011400 -11541 -74.562 464.132 -74.562 -11359 -69.1943 467.842 -69.711 -13173.7 GPRESSURE: 1011400 829.092 54.0265 339.797 42.0488 818.797 -94.1706 441.726 35.0203 -1234.68 PRESSAVG: 1011400 727.662 -16.2695 232.425 -16.2695 654.845 3.50812 237.575 3.2511 -1356.87 GPRESSAVG: 1011400 710.908 -18.6267 239.752 -10.9412 660.839 -3.59319 237.524 -0.574712 -1347.22 ENERGY: 1011400 6495.7020 12333.4761 5057.4567 248.5393 -113678.0054 1150.3316 0.3944 0.0000 35155.0452 -53237.0601 308.0066 -88392.1052 -53051.4363 309.6981 -12024.5791 137.7379 455594.6832 8.5467 8.1745 SMD 1011500 -14.8645 -9.61624 -4.75594 0 -0 6.57843 PRESSURE: 1011500 -12200.3 -199.257 236.395 -199.257 -11311.9 -131.657 239.115 -133.937 -13094.9 GPRESSURE: 1011500 285.846 13.023 209.506 -58.5183 553.547 -16.4641 95.696 -18.2661 -1191.91 PRESSAVG: 1011500 529.199 -11.1691 196.349 -11.1691 768.773 -64.1109 199.554 -67.2679 -1335.75 GPRESSAVG: 1011500 538.427 -9.48101 193.582 -16.7465 771.615 -61.3948 205.136 -67.0652 -1350.52 ENERGY: 1011500 6461.4398 12296.3785 5136.3195 238.9344 -113693.3246 1246.0082 0.0912 0.0000 35137.2600 -53176.8930 307.8508 -88314.1530 -52996.6940 309.0945 -12202.3529 -117.5040 455630.6666 -12.5911 -13.4936 SMD 1011600 -15.2677 -9.37917 -4.70008 0 0 -13.1743 PRESSURE: 1011600 -11978.1 371.613 78.9309 371.613 -10920.7 94.9961 83.2089 93.1221 -13958.1 GPRESSURE: 1011600 430.052 65.2819 -86.0474 238.798 814.241 187.85 -200.843 194.71 -1858.06 PRESSAVG: 1011600 553.23 51.5149 81.6291 51.5149 853.668 -22.4095 82.8224 -24.5935 -1362 GPRESSAVG: 1011600 558.186 48.7638 82.7522 48.7186 835.436 -22.0304 73.3211 -29.1347 -1347.86 ENERGY: 1011600 6421.0056 12175.2875 5041.6047 250.7048 -113294.2159 961.5272 0.4483 0.0000 35378.7458 -53064.8920 309.9666 -88443.6378 -52881.7282 309.6447 -12285.6219 -204.5904 455740.5459 14.9643 15.2553 SMD 1011700 -14.9056 -9.15092 -4.25407 0 0 -168.463 PRESSURE: 1011700 -11568.5 179.095 298.206 179.095 -10917.2 167.285 307.856 149.788 -13664.5 GPRESSURE: 1011700 451.449 144.584 212.753 214.279 1028.51 -4.99668 186.178 -46.9408 -1640.09 PRESSAVG: 1011700 666.237 142.672 167.485 142.672 716.516 106.102 173.555 96.138 -1431.94 GPRESSAVG: 1011700 667.728 155.371 164.132 136.071 726.182 103.059 184.293 97.3508 -1437.94 ENERGY: 1011700 6483.6011 12393.1098 5003.3245 245.5698 -113592.0980 1209.0042 1.5444 0.0000 35175.0219 -53080.9223 308.1817 -88255.9441 -52904.7046 309.3956 -12050.0525 -53.3752 455785.2243 -16.3960 -14.6771 SMD 1011800 -14.7802 -9.29966 -4.15206 0 0 -204.248 PRESSURE: 1011800 -11236.6 376.284 -223.983 376.284 -11253.5 55.1775 -213.682 34.7233 -13167.1 GPRESSURE: 1011800 813.894 99.6369 -167.779 145.032 824.522 16.267 -20.9245 -154.302 -885.981 PRESSAVG: 1011800 510.076 117.969 36.0741 117.969 734.231 61.9393 44.2056 46.0693 -1363.94 GPRESSAVG: 1011800 502.019 110.352 40.4871 118.407 739.415 59.4722 39.211 45.7159 -1355.76 ENERGY: 1011800 6333.1224 12328.5406 5086.4034 254.4962 -113396.8015 1308.9771 1.7740 0.0000 35049.1956 -53034.2922 307.0793 -88083.4878 -52846.6156 308.0339 -11885.7477 250.8117 455995.5932 -39.8776 -38.1091 SMD 1011900 -14.8852 -9.04754 -4.40919 0 0 -115.268 PRESSURE: 1011900 -11339.9 255.597 -227.644 255.597 -11944.5 -77.3241 -215.006 -85.6255 -13642.2 GPRESSURE: 1011900 553.208 -143.855 -182.145 -203.803 471.642 13.5261 -98.0016 -75.1539 -1312.63 PRESSAVG: 1011900 682.612 -3.66807 143.492 -3.66807 621.268 57.7099 156.041 43.7339 -1287.28 GPRESSAVG: 1011900 682.788 -7.15699 145.316 -1.13796 624.358 60.8619 156.071 45.9494 -1286.53 ENERGY: 1011900 6414.8365 12230.8512 4974.3826 224.6892 -113273.5723 1085.3830 1.5576 0.0000 35260.0330 -53081.8392 308.9265 -88341.8722 -52893.5995 308.8432 -12308.8699 -95.9252 455512.1927 5.5339 6.8724 SMD 1012000 -15.0967 -9.14203 -4.90577 0 -0 56.8925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1012000 -11337.6 26.6124 -59.2151 26.6124 -11532.4 446.67 -56.4069 429.205 -13879.7 GPRESSURE: 1012000 520.26 -164.729 -91.4027 -343.383 483.399 288.242 124.421 183.988 -1547 PRESSAVG: 1012000 718.027 -8.50784 -67.8509 -8.50784 606.815 32.3279 -62.101 17.9765 -1362.32 GPRESSAVG: 1012000 727.873 -14.9832 -71.1726 5.53771 603.993 37.1005 -63.0187 19.5183 -1372.42 TIMING: 1012000 CPU: 23098.1, 0.0228695/step Wall: 23098.1, 0.0228695/step, 31.687 hours remaining, 176.097656 MB of memory 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 6484.9034 12275.3175 5016.2764 246.8481 -113141.2627 962.9803 1.9712 0.0000 35128.9491 -53024.0168 307.7780 -88152.9659 -52838.9955 308.8077 -12249.9046 -181.1136 456592.1493 -12.4922 -13.5193 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 -14.8931 -9.21774 -4.91098 0 -0 58.356 PRESSURE: 1012100 -11471.9 55.0931 -16.8268 55.0931 -11414.4 268.743 -9.63761 250.624 -14201.2 GPRESSURE: 1012100 626.763 -95.9301 -119.244 -132.77 904.375 332.271 77.4482 195.181 -1413.11 PRESSAVG: 1012100 627.104 -57.9833 79.383 -57.9833 666.37 -36.2557 85.0236 -53.9132 -1378.13 GPRESSAVG: 1012100 624.353 -47.8797 68.461 -55.5782 656.365 -35.2855 91.9793 -56.2189 -1357.79 ENERGY: 1012100 6411.0912 12244.6168 5003.4051 235.8880 -113444.7879 1231.0407 2.0798 0.0000 35345.8641 -52970.8022 309.6785 -88316.6663 -52777.7309 308.8839 -12362.4917 39.3413 456220.2853 -28.2175 -25.6921 SMD 1012200 -14.7323 -9.01633 -4.49572 0 0 -86.2529 PRESSURE: 1012200 -11793.1 86.0666 262.45 86.0666 -11910.2 134.141 275.674 117.501 -13625.8 GPRESSURE: 1012200 292.384 76.5186 126.068 57.9639 285.437 -6.92783 75.2872 -53.7567 -1358.64 PRESSAVG: 1012200 726.441 48.7957 125.543 48.7957 639.762 26.4687 135.604 10.5157 -1319.04 GPRESSAVG: 1012200 723.316 63.747 144.196 33.3856 652.858 25.0374 126.328 11.407 -1341.01 ENERGY: 1012200 6394.0045 12296.2342 5005.7608 247.6165 -113412.3057 1247.1793 1.8859 0.0000 35228.1150 -52991.5095 308.6468 -88219.6245 -52804.7084 309.1700 -12443.0154 -260.2740 456731.7031 15.7224 11.7202 LDB: ============= START OF LOAD BALANCING ============== 23111.4 LDB: ============== END OF LOAD BALANCING =============== 23111.4 SMD 1012300 -14.673 -9.05092 -3.97961 0 0 -265.892 PRESSURE: 1012300 -11473.4 174.408 70.9213 174.408 -11307.7 -352.391 87.559 -360.974 -13506.8 GPRESSURE: 1012300 717.054 -25.6423 -27.5576 115.797 907.301 -361.59 11.7244 -174.581 -1078.06 PRESSAVG: 1012300 538.386 -4.49086 82.7606 -4.49086 632.265 26.6802 100.049 13.0985 -1204.92 GPRESSAVG: 1012300 541.057 -8.11837 77.1812 2.23521 628.569 23.6105 94.6485 2.76093 -1199.84 ENERGY: 1012300 6498.2485 12199.9804 5022.3496 275.8221 -113545.1074 1327.0787 2.0013 0.0000 35291.6564 -52927.9704 309.2035 -88219.6268 -52739.1451 310.2776 -12095.9753 182.0978 455447.4382 -11.4222 -10.0706 LDB: ============= START OF LOAD BALANCING ============== 23113.7 LDB: TIME 23113.7 LOAD: AVG 1.56443 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2844 LDB: TIME 23113.7 LOAD: AVG 1.56443 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2844 LDB: ============== END OF LOAD BALANCING =============== 23113.7 SMD 1012400 -14.7635 -9.06136 -4.08809 0 0 -228.555 PRESSURE: 1012400 -11759.3 -358.132 193.738 -358.132 -12694.1 453.634 205.85 439.097 -14216.9 GPRESSURE: 1012400 500.511 -177.012 177.826 -206.432 89.5852 501.513 227.856 321.407 -1671.66 PRESSAVG: 1012400 649.421 -28.4314 138.03 -28.4314 697.207 -55.7602 152.797 -69.2375 -1270.95 GPRESSAVG: 1012400 643.319 -29.5495 136.181 -37.9578 694.478 -45.9043 169.897 -53.2167 -1269.77 ENERGY: 1012400 6504.1905 12201.7622 4978.0210 258.6522 -113505.5658 1132.5124 2.4859 0.0000 35408.3394 -53019.6021 310.2258 -88427.9415 -52835.6002 310.4336 -12890.0838 -360.5216 455681.2134 25.2272 22.6747 SMD 1012500 -14.8261 -9.46629 -4.55162 0 0 -67.8743 PRESSURE: 1012500 -11250.8 -96.1287 253.56 -96.1287 -11431.5 -202.62 262.767 -208.385 -13134 GPRESSURE: 1012500 776.465 -191.341 281.704 36.7373 929.276 -228.287 146.018 -93.7793 -1064.92 PRESSAVG: 1012500 630.177 -18.5465 167.759 -18.5465 710.82 14.8861 179.55 6.00954 -1311.3 GPRESSAVG: 1012500 626.26 -22.6177 166.831 -8.88346 717.09 8.91996 165.898 -1.32998 -1315.67 ENERGY: 1012500 6353.5594 12309.8018 5058.4886 269.9190 -113828.6041 1227.0373 1.5868 0.0000 35555.7863 -53052.4249 311.5177 -88608.2112 -52863.4731 310.4029 -11938.7694 213.6058 454328.6487 9.9001 9.2260 SMD 1012600 -15.0694 -9.12815 -5.22962 0 -0 167.313 PRESSURE: 1012600 -11669.2 -269.494 246.724 -269.494 -11588.9 -77.824 254.765 -75.165 -13184.5 GPRESSURE: 1012600 582.59 -105.537 225.608 -164.79 577.731 -38.8136 61.4582 50.1262 -1186.35 PRESSAVG: 1012600 574.031 -50.9354 139.429 -50.9354 601.983 -64.2465 146.124 -66.6197 -1255.71 GPRESSAVG: 1012600 583.737 -53.3772 142.957 -55.3868 589.13 -66.3069 158.962 -76.0317 -1259.71 ENERGY: 1012600 6423.7920 12116.3810 5005.1924 259.3569 -113214.6557 1244.0656 1.5088 0.0000 35236.0066 -52928.3525 308.7160 -88164.3592 -52739.9863 309.7169 -12147.5282 -8.6771 455964.0277 -26.5646 -28.9481 SMD 1012700 -15.4654 -9.19983 -5.32088 0 -0 198.669 PRESSURE: 1012700 -11743.1 63.6901 496.681 63.6901 -12059.4 -119.378 507.291 -121.076 -13188 GPRESSURE: 1012700 597.577 77.4244 339.397 51.063 276.485 112.276 554.5 68.8512 -1241.2 PRESSAVG: 1012700 692.619 -28.5129 225.123 -28.5129 543.372 15.9223 231.252 15.5989 -1263.34 GPRESSAVG: 1012700 685.981 -31.7935 229.995 -27.6854 553.803 13.6263 220.014 32.2516 -1256.07 ENERGY: 1012700 6484.7639 12121.7682 5056.8077 234.9123 -113455.3022 1388.1574 2.4779 0.0000 35202.1672 -52964.2475 308.4195 -88166.4147 -52778.6435 309.9296 -12330.1835 -122.3796 457257.0173 -9.1162 -5.4270 SMD 1012800 -15.0234 -9.31712 -4.77375 0 -0 8.24948 PRESSURE: 1012800 -11455.2 -222.852 -87.6595 -222.852 -10854.8 71.6877 -76.9257 59.4415 -13148.2 GPRESSURE: 1012800 803.733 -453.766 -100.636 -205.845 1309.8 -54.8569 -42.0344 50.227 -1058.9 PRESSAVG: 1012800 587.396 -57.6658 54.388 -57.6658 592.316 -9.54853 64.7191 -16.0353 -1166.27 GPRESSAVG: 1012800 584.101 -62.5792 48.582 -57.46 589.269 -14.8863 63.9546 -30.886 -1161.07 ENERGY: 1012800 6406.6485 12233.8944 5060.2627 262.9697 -113538.2861 1420.6448 1.2073 0.0000 35148.9152 -53003.7433 307.9529 -88152.6585 -52819.9657 309.4616 -11819.3854 351.5446 455762.9844 4.4810 4.1001 SMD 1012900 -14.7176 -8.9405 -4.32519 0 0 -147.924 PRESSURE: 1012900 -11397.6 174.725 -29.4556 174.725 -11482.2 107.902 -23.5429 103.52 -13262.5 GPRESSURE: 1012900 717.075 -20.239 8.42064 -85.3544 615.972 -88.0552 113.36 -44.8091 -1183.33 PRESSAVG: 1012900 615.925 1.62665 173.967 1.62665 664.149 -88.3767 180.6 -94.7624 -1278.42 GPRESSAVG: 1012900 619.329 2.96421 177.564 12.6577 663.854 -82.0244 177.93 -92.1235 -1280.71 ENERGY: 1012900 6462.9196 12231.4855 5047.3638 257.7702 -113458.1873 1290.2761 1.2104 0.0000 35137.3652 -53029.7964 307.8517 -88167.1616 -52848.9217 309.3444 -12047.4322 49.9053 455529.0887 0.5506 0.8235 SMD 1013000 -14.884 -9.0927 -4.40359 0 0 -121.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1013000 -11663.6 603.352 78.0012 603.352 -11793.5 390.737 84.5541 380.373 -13251.6 GPRESSURE: 1013000 602.346 355.069 250.145 269.448 609.876 115.033 326.209 256.606 -971.941 PRESSAVG: 1013000 591.18 -68.5228 149.726 -68.5228 541.361 -19.8723 158.028 -26.9229 -1219.12 GPRESSAVG: 1013000 586.398 -49.7863 137.296 -85.9491 546.295 -22.273 166.463 -23.2709 -1215.9 TIMING: 1013000 CPU: 23121, 0.0229304/step Wall: 23121, 0.0229304/step, 31.765 hours remaining, 176.097656 MB of memory 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 6330.4384 12227.9914 5034.3617 235.3739 -113522.7697 1245.3160 1.4004 0.0000 35361.5088 -53086.3791 309.8155 -88447.8879 -52888.3740 309.6952 -12236.2229 80.0937 454958.7709 -28.8584 -27.7342 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 -14.9204 -9.29807 -4.96911 0 -0 75.0746 PRESSURE: 1013100 -12093.8 113.115 209.742 113.115 -12397.4 79.916 211.484 68.0527 -13622.8 GPRESSURE: 1013100 71.0939 -46.2204 82.9716 -26.6041 41.5365 11.4348 82.4277 -28.73 -1370.97 PRESSAVG: 1013100 588.249 -8.63719 244.01 -8.63719 626.51 33.1001 249.939 19.7074 -1118.74 GPRESSAVG: 1013100 591.137 -12.1514 253.674 -9.76311 622.889 38.3 238.124 27.2265 -1116.4 ENERGY: 1013100 6470.1542 12142.3663 5023.0718 245.3526 -113213.0282 1067.5050 0.5228 0.0000 35240.4268 -53023.6287 308.7547 -88264.0555 -52836.2066 309.6617 -12704.6793 -419.4452 455222.0277 32.0068 32.5436 SMD 1013200 -15.0843 -9.46451 -5.42321 0 -0 232.481 PRESSURE: 1013200 -11364.1 -370.039 92.4199 -370.039 -11432.7 -169.815 95.1679 -180.972 -13661.9 GPRESSURE: 1013200 713.936 -93.1021 13.538 -116.514 893.952 -191.913 171.367 -118.996 -1485.39 PRESSAVG: 1013200 587.137 -57.6487 199.1 -57.6487 650.694 -49.2237 200.094 -59.7119 -1246.63 GPRESSAVG: 1013200 587.392 -67.0598 190.845 -41.7498 649.862 -59.5444 206.012 -54.616 -1252.35 ENERGY: 1013200 6355.8266 12220.8362 5052.0591 237.1940 -113360.5094 1156.1303 0.5454 0.0000 35317.5475 -53020.3703 309.4304 -88337.9178 -52825.8661 309.4820 -12152.9074 40.8343 455210.0189 -2.9316 -5.0326 SMD 1013300 -15.2041 -9.13649 -4.97128 0 -0 75.133 PRESSURE: 1013300 -11039 -362.063 291.067 -362.063 -11164.6 -255.698 298.304 -260.613 -13221.4 GPRESSURE: 1013300 1011.57 -392.536 85.325 -151.139 987.193 -75.332 207.226 -353.005 -1022.16 PRESSAVG: 1013300 520.667 -54.0699 174.602 -54.0699 770.479 -94.4397 176.464 -102.919 -1387.36 GPRESSAVG: 1013300 522.343 -53.4655 176.57 -59.5102 769.337 -76.8813 192.236 -108.242 -1384.69 ENERGY: 1013300 6362.0125 12359.1201 4987.2106 232.6409 -113496.0184 1288.1123 0.9397 0.0000 35267.4382 -52998.5441 308.9914 -88265.9823 -52812.6477 309.2649 -11808.3251 325.5351 454789.2789 -32.0723 -31.0016 SMD 1013400 -14.6812 -9.09051 -4.29875 0 0 -158.846 PRESSURE: 1013400 -11494.6 -337.255 117.556 -337.255 -11842 -411.452 129.689 -404.34 -13701 GPRESSURE: 1013400 522.804 -327.324 -33.5427 -226.965 487.523 -366.7 -36.4224 -309.908 -1332.46 PRESSAVG: 1013400 621.567 -179.856 204.863 -179.856 749.966 -234.961 216.627 -232.105 -1280.14 GPRESSAVG: 1013400 622.821 -179.133 206.866 -173.012 757.799 -242.685 201.195 -236.387 -1290.63 ENERGY: 1013400 6437.9394 12200.2376 5004.5807 252.2346 -113857.6091 1442.0568 0.7121 0.0000 35477.3446 -53042.5034 310.8304 -88519.8481 -52853.3463 310.3716 -12345.8438 -107.3776 455283.4435 30.4643 29.9953 SMD 1013500 -14.2789 -9.27853 -4.05023 0 0 -245.529 PRESSURE: 1013500 -11274.4 -460.682 374.964 -460.682 -10873.9 -115.988 380.425 -114.106 -13630.1 GPRESSURE: 1013500 888.537 -217.046 249.798 -216.617 971.539 86.7274 290.973 17.4752 -1266.5 PRESSAVG: 1013500 552.37 -133.226 5.53809 -133.226 757.666 -123.716 13.113 -119.705 -1319.41 GPRESSAVG: 1013500 556.393 -144.376 12.8156 -138.626 750.807 -117.569 9.35896 -114.35 -1315.01 ENERGY: 1013500 6507.6643 12171.7625 5000.2288 238.1536 -113548.8863 1338.0897 0.1872 0.0000 35277.4299 -53015.3703 309.0789 -88292.8001 -52828.3989 309.4600 -11926.1586 197.8594 455477.2318 -3.1245 -2.6032 SMD 1013600 -14.422 -9.51068 -4.34659 0 0 -142.923 PRESSURE: 1013600 -11551.9 -689.052 249.454 -689.052 -11536.4 140.386 256.78 140.209 -13200.9 GPRESSURE: 1013600 720.871 -357.186 129.454 -448.304 806.942 217.211 202.117 224.385 -1302.54 PRESSAVG: 1013600 686.759 -164.77 145.414 -164.77 768.59 -65.0473 150.136 -64.4927 -1433.37 GPRESSAVG: 1013600 698.044 -146.976 132.123 -167.307 774.372 -67.7393 160.749 -65.5765 -1439.18 ENERGY: 1013600 6462.1104 12205.4768 4997.8155 249.0902 -113547.7503 1108.8172 0.2869 0.0000 35488.2807 -53035.8726 310.9262 -88524.1533 -52839.7150 309.8951 -12096.4069 75.0901 454325.9023 7.3275 11.0796 SMD 1013700 -14.8566 -9.2442 -4.65241 0 0 -37.029 PRESSURE: 1013700 -12620 -200.02 226.093 -200.02 -12360 -109.579 232.284 -116.248 -14127.8 GPRESSURE: 1013700 -262.872 124.577 198.116 50.6781 -117.133 -8.51137 227.57 6.02559 -2027.25 PRESSAVG: 1013700 627.353 -159.17 22.6648 -159.17 725.303 -96.6748 31.8836 -99.783 -1280.69 GPRESSAVG: 1013700 611.141 -178.125 29.7338 -156.541 729.641 -106.574 34.3867 -104.379 -1281.48 ENERGY: 1013700 6525.0548 12250.1709 5000.4045 240.9815 -113123.0661 816.6715 0.6726 0.0000 35288.2211 -53000.8891 309.1734 -88289.1102 -52817.7625 310.2732 -13035.9410 -802.4179 455429.8768 23.9896 19.7676 SMD 1013800 -15.0313 -9.2667 -4.91715 0 -0 54.5921 PRESSURE: 1013800 -11725.8 -461.257 221.597 -461.257 -11439 57.2624 235.097 53.4842 -13769.8 GPRESSURE: 1013800 842.918 -246.452 325.318 -260.959 897.587 147.966 212.6 180.649 -1287.14 PRESSAVG: 1013800 601.928 -138.225 104.914 -138.225 744.887 -215.834 113.081 -218.153 -1416.27 GPRESSAVG: 1013800 608.022 -126.303 103.3 -143.149 739.38 -211.9 107.616 -220.394 -1406.29 ENERGY: 1013800 6458.8750 12254.4119 4947.4534 225.2957 -113512.8149 1225.4752 1.2901 0.0000 35425.0537 -52974.9599 310.3723 -88400.0136 -52783.4171 309.4920 -12311.5435 151.1209 455070.6537 -23.1506 -19.6304 SMD 1013900 -15.2884 -8.98845 -4.67814 0 0 -28.786 PRESSURE: 1013900 -11426.3 107.062 -5.21165 107.062 -11146.9 -282.06 1.5639 -280.485 -12993.3 GPRESSURE: 1013900 760.842 -2.71009 43.6681 64.6148 713.869 -200.468 151.462 -65.3319 -1025.83 PRESSAVG: 1013900 679.917 -73.6252 199.341 -73.6252 700.661 -41.2588 210.702 -42.5203 -1316.13 GPRESSAVG: 1013900 674.488 -85.1997 200.059 -69.5569 698.446 -37.2587 206.677 -51.2645 -1318.73 ENERGY: 1013900 6521.2508 12353.7274 4963.0136 252.9667 -113531.9412 1329.9214 0.8117 0.0000 35149.3483 -52960.9013 307.9567 -88110.2496 -52779.4467 309.5714 -11855.4755 149.6264 455683.7352 21.4809 18.0669 SMD 1014000 -15.2174 -8.93442 -4.40653 0 0 -123.488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1014000 -11571.8 -232.961 -280.567 -232.961 -11184.2 -138.038 -275.307 -139.363 -13609.9 GPRESSURE: 1014000 647.433 -326.591 -267.348 -326.606 1004.46 51.6995 -18.7563 38.9841 -1393.79 PRESSAVG: 1014000 630.328 -191.08 110.916 -191.08 784.457 -129.118 117.492 -131.408 -1384.64 GPRESSAVG: 1014000 625.149 -189.776 96.9853 -188.693 784.391 -122.857 126.279 -122.756 -1391.13 TIMING: 1014000 CPU: 23143.9, 0.0228848/step Wall: 23143.9, 0.0228848/step, 31.6954 hours remaining, 176.097656 MB of memory 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 6510.1518 12137.7246 5084.9369 255.3005 -113427.5927 1204.0247 0.2911 0.0000 35237.0469 -52998.1162 308.7251 -88235.1631 -52809.6013 309.6216 -12121.9746 86.0346 455243.6616 10.0488 6.1364 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 -15.4996 -9.14874 -4.65148 0 0 -38.7432 PRESSURE: 1014100 -11630.5 -78.528 -58.7469 -78.528 -11764.4 -58.2947 -46.6782 -55.3025 -13251 GPRESSURE: 1014100 662.857 -229.208 -126.368 -198.103 409.379 73.9497 42.992 -78.6532 -1294.71 PRESSAVG: 1014100 621.144 -239.009 20.8479 -239.009 674.768 96.5708 30.3798 101.311 -1323.8 GPRESSAVG: 1014100 632.72 -235.183 30.6953 -244.387 676.588 89.4671 19.499 103.669 -1318.5 ENERGY: 1014100 6457.7591 12123.2866 4969.5547 228.5951 -113186.0402 1092.3476 0.8686 0.0000 35233.4730 -53080.1554 308.6938 -88313.6285 -52895.2735 309.0484 -12215.2881 -74.1566 454939.9093 -9.2968 -3.0635 SMD 1014200 -15.4234 -9.62701 -4.73387 0 0 -10.468 PRESSURE: 1014200 -11609.4 -276.812 -158.57 -276.812 -11514.7 -39.8036 -148.738 -30.6089 -13573.3 GPRESSURE: 1014200 481.474 -224.654 -184.713 -250.225 609.034 118.222 -15.7254 53.9902 -1570.02 PRESSAVG: 1014200 718.571 -174.387 39.4037 -174.387 694.169 27.7683 50.2307 34.3063 -1344.44 GPRESSAVG: 1014200 715.836 -175.362 41.0674 -171.718 687.899 28.1661 53.1914 22.528 -1341.26 ENERGY: 1014200 6476.3504 12108.6979 5016.8499 256.7914 -113236.5498 987.5028 1.2102 0.0000 35363.8649 -53025.2823 309.8362 -88389.1472 -52836.0878 309.5513 -12232.4805 -159.8381 455202.7454 22.7658 20.8241 SMD 1014300 -15.2163 -9.64552 -4.68747 0 0 -26.934 PRESSURE: 1014300 -11300.5 -75.5786 118.27 -75.5786 -11456.5 -217.142 130.547 -215.22 -13441.5 GPRESSURE: 1014300 895.213 132.304 90.5027 61.0011 757.705 -3.67967 85.3632 45.8348 -1100.82 PRESSAVG: 1014300 642.903 -224.062 -38.4736 -224.062 680.815 -18.3785 -28.8003 -17.2149 -1352.77 GPRESSAVG: 1014300 636.861 -224.937 -31.0273 -220.409 684.665 -26.8846 -24.1675 -7.08558 -1357.94 ENERGY: 1014300 6410.8042 12096.1721 5017.8933 246.3187 -113269.8062 1141.9988 0.7083 0.0000 35221.1865 -53134.7242 308.5861 -88355.9107 -52945.7943 309.1689 -12066.1831 184.0315 454173.8355 -9.6849 -12.1373 SMD 1014400 -15.3358 -9.00563 -4.57545 0 0 -66.1977 PRESSURE: 1014400 -11396.8 -439.612 244.566 -439.612 -11311 255.442 259.115 252.921 -13431.9 GPRESSURE: 1014400 1011.12 -43.9435 294.149 -22.3074 872.563 175.771 268.774 128.422 -1056.86 PRESSAVG: 1014400 687.193 -159.749 55.1568 -159.749 741.011 -50.7789 67.9763 -50.5714 -1387.78 GPRESSAVG: 1014400 684.415 -144.655 53.5692 -162.881 743.846 -50.3064 73.9893 -44.7207 -1373.34 ENERGY: 1014400 6355.5903 12219.1932 5037.1150 258.1302 -113741.2838 1355.9009 1.0329 0.0000 35444.6192 -53069.7020 310.5437 -88514.3212 -52889.0519 309.3314 -12046.5731 275.6057 453366.7730 13.4743 18.3072 SMD 1014500 -15.1656 -9.38493 -4.61389 0 0 -53.1913 PRESSURE: 1014500 -11756.2 10.2871 -6.8444 10.2871 -11686.4 -179.533 4.6116 -178.403 -13732.8 GPRESSURE: 1014500 468.263 40.5217 81.2525 -58.1943 607.4 -220.388 229.349 -236.744 -1617.87 PRESSAVG: 1014500 657.247 -150.047 53.1321 -150.047 740.497 85.5772 67.4413 85.4556 -1420.1 GPRESSAVG: 1014500 655.441 -158.131 55.9506 -147.008 740.55 94.4132 59.69 80.9851 -1428.53 ENERGY: 1014500 6366.7958 12206.9849 5065.5466 242.4728 -113728.7609 1242.4086 0.6476 0.0000 35533.2109 -53070.6936 311.3199 -88603.9045 -52878.0356 310.4443 -12391.7685 -180.7358 454993.9701 -7.4533 -10.8477 SMD 1014600 -15.1304 -9.5983 -4.92836 0 -0 55.7069 PRESSURE: 1014600 -11356.5 -370.805 292.087 -370.805 -12081.1 116.568 293.838 111.187 -13912 GPRESSURE: 1014600 564.05 -157.705 270.435 -251.63 275.286 -55.334 217.71 -178.92 -1589.75 PRESSAVG: 1014600 764.439 -90.6752 31.2973 -90.6752 621.286 65.6059 37.5182 61.3761 -1381.31 GPRESSAVG: 1014600 768.416 -95.9586 21.3182 -106.218 619.661 63.3254 44.8182 62.4716 -1387.9 ENERGY: 1014600 6483.5200 12139.6505 4979.7392 241.0353 -113708.8400 1335.9316 0.7447 0.0000 35433.1033 -53095.1154 310.4428 -88528.2187 -52907.1356 310.3033 -12449.8564 -250.1383 455131.6559 1.4732 0.0583 SMD 1014700 -15.2583 -9.25449 -4.8613 0 -0 32.0648 PRESSURE: 1014700 -11368.3 -197.074 290.913 -197.074 -11689.4 94.7303 294.98 92.6282 -13093.9 GPRESSURE: 1014700 517.308 -218.026 244.407 -137.808 566.375 34.589 204.771 -34.4222 -1190.84 PRESSAVG: 1014700 693.932 -133.095 149.348 -133.095 599.948 72.9035 152.188 70.0603 -1202.83 GPRESSAVG: 1014700 696.052 -131.765 151.943 -125.05 607.565 71.9573 144.325 72.0681 -1196.95 ENERGY: 1014700 6461.1581 12268.7019 5032.7822 257.3195 -113529.4145 1294.4303 0.8980 0.0000 35143.0388 -53071.0858 307.9014 -88214.1246 -52880.8120 309.4619 -12050.5441 -35.7199 455733.5747 30.3501 35.5566 SMD 1014800 -14.8213 -9.43826 -4.39552 0 0 -130.094 PRESSURE: 1014800 -11541.8 -42.4109 229.971 -42.4109 -11756.3 -45.0086 234.078 -42.7461 -13151.2 GPRESSURE: 1014800 690.354 -103.63 68.853 46.1664 755.105 -52.6895 191.921 -0.499343 -1060.97 PRESSAVG: 1014800 589.039 -128.903 96.2845 -128.903 567.92 3.84281 100.332 0.729259 -1153.64 GPRESSAVG: 1014800 583.454 -117.826 92.4659 -118.894 564.196 12.0249 107.197 -4.72282 -1157.5 ENERGY: 1014800 6439.4666 12313.7430 5049.6199 233.8603 -113447.5603 1214.4122 0.8002 0.0000 35104.6906 -53090.9676 307.5655 -88195.6582 -52908.9108 309.1140 -12149.7540 128.1644 455145.4961 1.1048 -3.2840 SMD 1014900 -14.91 -9.75551 -4.48587 0 0 -99.0543 PRESSURE: 1014900 -11434.2 164.206 82.1731 164.206 -11910.4 -499.572 79.3093 -486.876 -13410.6 GPRESSURE: 1014900 900.08 95.9058 -14.9507 70.8264 732.441 -297.106 252.415 -422.792 -1261.6 PRESSAVG: 1014900 502.578 -50.5703 72.7406 -50.5703 597.731 -59.2108 71.7289 -50.6554 -1110.59 GPRESSAVG: 1014900 507.737 -65.4197 80.5035 -42.1168 595.341 -60.0708 64.124 -47.2221 -1107.8 ENERGY: 1014900 6477.0707 12193.7996 4986.0156 232.4625 -113342.7787 1162.9506 1.5134 0.0000 35254.1409 -53034.8254 308.8749 -88288.9663 -52851.6100 309.5592 -12251.7301 123.6396 455270.2663 -3.4276 -1.5755 SMD 1015000 -14.959 -9.25318 -4.42411 0 0 -120.855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1015000 -11140.8 -81.4892 53.4358 -81.4892 -12031.1 73.9508 57.2361 86.1613 -13076.2 GPRESSURE: 1015000 743.069 -81.1479 23.0485 -208.705 528.236 362.645 79.4336 156.482 -1258.42 PRESSAVG: 1015000 548.531 -115.672 114.881 -115.672 572.342 -61.7932 117.774 -50.1068 -1221.87 GPRESSAVG: 1015000 551.463 -114.604 109.458 -124.04 572.346 -72.6105 116.226 -48.5255 -1224.92 TIMING: 1015000 CPU: 23166.8, 0.022845/step Wall: 23166.8, 0.022845/step, 31.634 hours remaining, 176.097656 MB of memory 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 6425.4674 12082.1668 4949.6620 257.7939 -113195.9019 977.4539 0.8858 0.0000 35407.6644 -53094.8077 310.2199 -88502.4721 -52911.3443 308.5456 -12082.7062 4.2954 454806.2563 -33.6672 -33.7040 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 -15.0366 -9.73684 -4.62015 0 0 -53.0996 PRESSURE: 1015100 -11928.2 -147.997 87.0108 -147.997 -12188.4 -137.473 97.2795 -128.141 -13404.8 GPRESSURE: 1015100 245.96 -127.686 -32.9218 -187.707 213.487 103.633 46.6695 153.055 -1448.29 PRESSAVG: 1015100 671.223 -23.3491 4.73415 -23.3491 629.899 -18.4996 10.7788 -7.68933 -1239.18 GPRESSAVG: 1015100 666.263 -23.9535 -0.0287609 -37.7562 629.029 -16.5984 21.2412 -8.571 -1238.18 ENERGY: 1015100 6466.2569 12289.0691 4945.0121 257.0381 -113300.3006 970.7115 1.8053 0.0000 35281.2041 -53089.2035 309.1120 -88370.4076 -52901.3056 309.7564 -12507.1343 -329.6153 455255.9076 20.6470 19.0384 SMD 1015200 -14.9575 -9.64323 -4.67975 0 0 -32.7403 PRESSURE: 1015200 -11439.4 -20.5184 125.214 -20.5184 -12420.1 -283.924 141.618 -273.009 -13530.2 GPRESSURE: 1015200 889.826 -76.8145 29.0618 -83.2643 139.522 -40.3717 85.8581 -191.658 -1321.56 PRESSAVG: 1015200 662.241 -6.67896 67.1446 -6.67896 603.3 -7.17593 80.1261 2.68433 -1215.91 GPRESSAVG: 1015200 670.385 -4.51744 72.8057 -1.65919 603.196 -6.06796 68.2078 2.10443 -1219.49 ENERGY: 1015200 6542.9380 12224.2064 4973.1405 257.7734 -113257.5011 882.6683 2.2108 0.0000 35299.3375 -53075.2261 309.2708 -88374.5637 -52879.5362 308.8319 -12463.2528 -97.4047 455280.1225 16.5432 18.0287 SMD 1015300 -15.0173 -9.26183 -4.66557 0 0 -38.0146 PRESSURE: 1015300 -11908.6 103.854 200.815 103.854 -12044.4 -22.3363 212.645 -11.0766 -12917.5 GPRESSURE: 1015300 613.737 -79.1182 -91.3325 -157.336 475.755 -50.0592 -10.5217 85.8254 -1179.6 PRESSAVG: 1015300 669.242 -90.7558 89.8637 -90.7558 499.441 -129.479 103.446 -119.099 -1164.77 GPRESSAVG: 1015300 662.945 -93.5488 89.7353 -82.1244 500.517 -123.087 111.968 -121.863 -1167.64 ENERGY: 1015300 6425.7390 12125.1979 5020.9504 228.1410 -113477.1868 1087.1904 1.3374 0.0000 35472.4323 -53116.1984 310.7874 -88588.6308 -52923.8699 309.3078 -12290.1767 -30.0366 454105.5523 1.3028 -1.3913 SMD 1015400 -15.4681 -9.44839 -4.38627 0 0 -135.391 PRESSURE: 1015400 -11585.2 3.16597 665.591 3.16597 -11686.9 -95.2833 681.337 -80.8823 -13652.2 GPRESSURE: 1015400 722.51 -104.404 207.256 31.464 529.611 -93.6893 254.79 9.43445 -1483.43 PRESSAVG: 1015400 792.089 56.1404 53.7049 56.1404 534.403 -71.391 68.4014 -59.338 -1316.68 GPRESSAVG: 1015400 795.464 63.989 56.8367 49.5196 536.704 -73.4749 62.0309 -70.7921 -1310.27 ENERGY: 1015400 6428.1701 12202.5872 4996.7631 228.1538 -113605.8081 1342.3969 1.8882 0.0000 35243.3534 -53162.4954 308.7803 -88405.8488 -52968.2772 309.4010 -12308.1075 -77.1027 454365.9564 3.2697 7.2998 SMD 1015500 -15.1424 -9.26351 -4.52414 0 0 -87.841 PRESSURE: 1015500 -12006.3 389.479 133.572 389.479 -11722.5 -55.3119 149.154 -42.5669 -13090.9 GPRESSURE: 1015500 471.221 86.826 -19.7816 137.58 288.066 -87.5163 19.8981 36.9476 -1232.93 PRESSAVG: 1015500 637.533 6.17127 30.4724 6.17127 661.858 7.57277 46.5901 19.6169 -1268.73 GPRESSAVG: 1015500 631.804 6.82813 29.4092 12.8926 666.558 -1.05964 46.0806 33.1667 -1264.49 ENERGY: 1015500 6345.6781 12234.9296 5092.3327 250.5876 -113348.7767 943.9686 1.6046 0.0000 35287.7997 -53191.8758 309.1698 -88479.6754 -53002.1046 309.2141 -12273.2361 -157.8802 454885.1218 10.2217 11.2919 SMD 1015600 -14.9907 -9.5776 -4.53061 0 0 -85.9419 PRESSURE: 1015600 -11645.7 73.3342 -228.588 73.3342 -11518 130.129 -209.161 140.139 -13268.2 GPRESSURE: 1015600 641.888 130.726 -153.503 -56.3657 609.755 343.454 -199.906 144.711 -1237.92 PRESSAVG: 1015600 596.156 -10.4194 -63.6481 -10.4194 561.457 -32.6974 -47.512 -22.0209 -1274.96 GPRESSAVG: 1015600 606.034 -16.4969 -62.027 -17.278 556.634 -17.5944 -43.2908 -23.5063 -1278.79 ENERGY: 1015600 6492.9498 12316.6358 5077.4319 243.3405 -113431.6965 968.6700 2.3044 0.0000 35124.9492 -53205.4149 307.7430 -88330.3641 -53023.3544 309.4612 -12143.9476 4.5748 453861.7015 -39.1140 -38.7074 SMD 1015700 -15.2124 -9.3179 -5.08299 0 -0 105.604 PRESSURE: 1015700 -11422 266.42 99.6993 266.42 -11655.6 -88.9613 110.492 -89.3477 -13467.9 GPRESSURE: 1015700 917.722 442.189 180.637 251.57 885.634 -44.4224 226.542 274.589 -1060.85 PRESSAVG: 1015700 565.775 -68.7929 -0.806777 -68.7929 671.576 50.321 16.1369 55.0809 -1177.53 GPRESSAVG: 1015700 559.481 -62.4843 -2.65742 -63.6465 674.646 41.2915 23.5103 51.777 -1174.51 ENERGY: 1015700 6365.6676 12145.3217 5066.7936 242.7982 -113521.6058 1060.5268 1.6369 0.0000 35270.1517 -53368.7094 309.0151 -88638.8611 -53181.6432 309.1764 -12181.8379 247.5024 452962.8462 19.9408 19.8732 SMD 1015800 -14.941 -9.22718 -5.07113 0 -0 101.138 PRESSURE: 1015800 -11557.4 -241.394 20.878 -241.394 -11667.4 236.434 27.3215 236.51 -13488.4 GPRESSURE: 1015800 537.248 -309.317 87.4006 -227.683 767.347 111.335 -91.7294 359.439 -1238.61 PRESSAVG: 1015800 634.4 -55.8979 140.557 -55.8979 685.107 -40.0827 148.784 -39.3805 -1284.46 GPRESSAVG: 1015800 623.096 -52.6746 141.157 -48.3557 688.269 -48.9499 142.21 -34.9087 -1276.62 ENERGY: 1015800 6373.4490 12266.5571 5041.5324 232.2250 -113583.7151 1044.4195 0.8418 0.0000 35346.4335 -53278.2568 309.6835 -88624.6903 -53088.4875 309.1243 -12237.7406 21.9951 454167.2082 11.6819 11.5803 SMD 1015900 -14.6768 -9.49023 -4.78024 0 0 -0.264718 PRESSURE: 1015900 -11845 -184.194 315.074 -184.194 -11956.5 44.7238 325.94 51.3874 -13853.4 GPRESSURE: 1015900 330.703 25.6235 232.873 -88.2406 504.705 38.3638 223.328 204.632 -1571.28 PRESSAVG: 1015900 649.358 -54.4803 70.9215 -54.4803 611.556 16.954 80.3866 21.7852 -1343.89 GPRESSAVG: 1015900 653.894 -66.1524 71.0608 -55.9896 605.16 23.2899 78.3926 22.3622 -1352.49 ENERGY: 1015900 6367.9399 12170.2493 4974.9725 227.5359 -113703.4978 1139.9655 0.7866 0.0000 35540.8955 -53281.1526 311.3872 -88822.0481 -53088.7243 309.9796 -12551.6296 -245.2918 455131.2848 -27.6578 -31.1451 SMD 1016000 -14.5803 -9.13121 -4.23099 0 0 -191.418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1016000 -11690.2 65.3004 118.182 65.3004 -11943.9 185.992 126.104 195.495 -13943.4 GPRESSURE: 1016000 379.086 -45.2253 31.9593 295.835 350.695 41.6503 91.3871 129.126 -1540.34 PRESSAVG: 1016000 646.5 -29.7021 182.795 -29.7021 759.787 58.6027 191.71 68.6856 -1281.91 GPRESSAVG: 1016000 654.66 -23.6714 180.059 -31.8468 756.24 55.3547 190.047 54.7874 -1284.44 TIMING: 1016000 CPU: 23189.6, 0.0228181/step Wall: 23189.6, 0.0228181/step, 31.5903 hours remaining, 176.097656 MB of memory 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 6474.9093 12310.2155 5034.0293 250.7098 -113626.2247 1164.0921 0.4961 0.0000 35226.9064 -53164.8663 308.6362 -88391.7727 -52978.1311 310.4759 -12525.8413 -270.1854 455658.4813 41.4594 42.1523 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 -15.3001 -9.33941 -4.30059 0 0 -167.587 PRESSURE: 1016100 -11085.8 -404.659 -215.273 -404.659 -11549.3 -19.8597 -212.435 -5.14752 -13861.4 GPRESSURE: 1016100 495.871 -170.674 -142.686 -83.6891 447.033 85.8957 -90.4216 166.548 -1756.15 PRESSAVG: 1016100 532.104 -20.0337 51.9387 -20.0337 532.754 3.58538 56.5187 16.1162 -1122.38 GPRESSAVG: 1016100 525.098 -27.653 53.344 -30.1296 531.827 0.719201 58.3455 32.7335 -1118.55 ENERGY: 1016100 6399.9736 12314.0336 5022.2141 265.0877 -113294.0896 795.0989 0.5766 0.0000 35314.7708 -53182.3342 309.4061 -88497.1050 -52992.0534 309.1699 -12165.4795 -271.0831 455861.2460 -19.1736 -20.5407 SMD 1016200 -15.6061 -9.74754 -4.54594 0 0 -82.7026 PRESSURE: 1016200 -10798.3 9.93353 -55.5619 9.93353 -11486.2 242.946 -51.1136 264.952 -13294.8 GPRESSURE: 1016200 1053.88 -102.908 -328.866 -70.3357 806.632 344.928 -292.846 312.11 -1274.48 PRESSAVG: 1016200 568.395 5.6743 31.853 5.6743 639.512 104.378 35.3998 121.328 -1222.24 GPRESSAVG: 1016200 573.549 14.4302 28.1639 1.75527 649.061 99.9692 42.7767 125.003 -1222.46 ENERGY: 1016200 6364.7831 12321.2565 5012.9381 278.5494 -113601.3712 1017.2425 1.1797 0.0000 35420.9961 -53184.4256 310.3367 -88605.4217 -52992.3083 309.8946 -11859.7573 195.3453 455368.4643 -4.7782 0.0510 LDB: ============= START OF LOAD BALANCING ============== 23202.8 LDB: ============== END OF LOAD BALANCING =============== 23202.8 SMD 1016300 -15.0011 -9.75645 -5.08193 0 -0 103.152 PRESSURE: 1016300 -11418.5 83.0351 347.31 83.0351 -11780.6 -179.578 348.064 -166.683 -13811.7 GPRESSURE: 1016300 586.306 -61.6586 345.748 113.933 641.171 -78.4451 103.663 75.3248 -1292.44 PRESSAVG: 1016300 683.224 -46.1753 61.2841 -46.1753 563.384 40.4891 62.0872 58.8922 -1243.84 GPRESSAVG: 1016300 687.213 -59.4145 58.8697 -26.9021 558.696 49.0522 51.1264 53.8186 -1239.33 ENERGY: 1016300 6414.7877 12320.1990 5010.1715 254.0071 -113834.4423 1295.9384 0.6312 0.0000 35333.9192 -53204.7884 309.5738 -88538.7076 -53013.1828 309.6434 -12336.9500 -21.6546 453986.1419 0.9240 2.1914 LDB: ============= START OF LOAD BALANCING ============== 23205.1 LDB: TIME 23205.1 LOAD: AVG 1.5636 MAX 1.61538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28496 LDB: TIME 23205.1 LOAD: AVG 1.5636 MAX 1.61538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28496 LDB: ============== END OF LOAD BALANCING =============== 23205.1 SMD 1016400 -14.9362 -9.07383 -4.95078 0 -0 57.2451 PRESSURE: 1016400 -11679.2 -22.7703 85.3802 -22.7703 -11937.6 40.7768 73.8555 41.2474 -13767.6 GPRESSURE: 1016400 434.805 -42.9745 135.77 -146.029 305.893 97.2667 133.842 21.2227 -1281.1 PRESSAVG: 1016400 730.889 -36.9852 107.209 -36.9852 540.422 -31.4085 99.3304 -23.0131 -1313.33 GPRESSAVG: 1016400 727.664 -25.7526 112.027 -54.7264 538.45 -22.3909 102.106 -16.0395 -1312.87 ENERGY: 1016400 6376.7919 12322.0608 5030.1434 249.9262 -113622.2556 1086.2919 0.3993 0.0000 35312.9617 -53243.6805 309.3902 -88556.6422 -53060.0177 309.8243 -12461.4657 -180.1333 454564.1087 -14.0052 -15.5850 SMD 1016500 -15.012 -9.66986 -4.89127 0 -0 36.2232 PRESSURE: 1016500 -11635 -109.937 -17.4265 -109.937 -12250 -67.8228 -27.7387 -60.2555 -13688.5 GPRESSURE: 1016500 608.683 212.813 -11.0331 139.03 340.33 -67.7974 -48.2827 -97.0921 -1299.49 PRESSAVG: 1016500 814.306 -31.9955 134.425 -31.9955 563.782 82.8844 124.876 84.7869 -1326.18 GPRESSAVG: 1016500 812.872 -24.2515 137.816 -24.3978 562.44 71.773 120.941 73.6969 -1326.4 ENERGY: 1016500 6455.7469 12236.4446 5039.2451 236.7755 -113675.8996 1151.6160 1.2598 0.0000 35260.9180 -53293.8938 308.9342 -88554.8117 -53108.6917 309.6328 -12524.5033 -116.8269 454872.6248 17.3016 16.3048 SMD 1016600 -15.2587 -9.59747 -4.81271 0 -0 8.58251 PRESSURE: 1016600 -11783 75.7024 635 75.7024 -11720.5 -127.623 643.72 -119.482 -14140.2 GPRESSURE: 1016600 584.038 -11.5631 490.093 -103.104 598.765 32.9385 426.509 -251.052 -1622.75 PRESSAVG: 1016600 665.827 27.653 75.338 27.653 562.681 33.4045 73.0882 42.7508 -1272.01 GPRESSAVG: 1016600 664.686 27.1182 72.2528 20.75 565.325 35.9028 69.9367 37.3423 -1279.89 ENERGY: 1016600 6453.9181 12330.9391 4995.0843 239.0833 -113696.7472 1230.9217 0.6811 0.0000 35087.6518 -53358.4677 307.4162 -88446.1196 -53170.2531 309.4387 -12547.9094 -146.6492 454402.8114 -14.4991 -16.6252 SMD 1016700 -15.3781 -8.94494 -4.32344 0 0 -161.734 PRESSURE: 1016700 -11310.4 148.841 291.947 148.841 -11312.6 86.4591 301.134 94.6503 -13816.9 GPRESSURE: 1016700 892.705 52.0922 308.349 -33.3901 935.904 -103.218 78.0949 65.2686 -1108.16 PRESSAVG: 1016700 663.794 2.08262 172.532 2.08262 740.313 -7.33346 181.764 -2.73559 -1449.27 GPRESSAVG: 1016700 660.474 -13.8407 173.475 10.4395 735.546 -7.03223 179.733 -3.45317 -1439.9 ENERGY: 1016700 6459.6761 12233.9533 4987.9837 243.2779 -113716.7249 1285.2529 0.4846 0.0000 35236.1180 -53269.9784 308.7170 -88506.0963 -53088.4454 309.1881 -12146.6122 240.1491 453583.7391 -15.0556 -14.6269 SMD 1016800 -14.9491 -9.13282 -4.16066 0 0 -218.628 PRESSURE: 1016800 -11329.7 112.46 506.891 112.46 -11761.9 439.587 523.665 450.075 -13221.5 GPRESSURE: 1016800 750.069 188.667 373.452 134.524 625.648 198.798 378.149 204.478 -1263.77 PRESSAVG: 1016800 800.163 64.3538 148.371 64.3538 648.345 42.1165 160.302 51.3495 -1339.03 GPRESSAVG: 1016800 801.735 74.3826 154.822 66.9974 654.957 39.1751 165.075 57.7975 -1342.93 ENERGY: 1016800 6419.1530 12225.5350 4982.4454 248.2711 -113481.6232 1035.1780 1.3161 0.0000 35285.1670 -53284.5576 309.1467 -88569.7245 -53097.2385 309.5696 -12104.3630 37.3153 454486.5689 36.4922 37.9214 SMD 1016900 -14.6044 -9.60866 -4.31962 0 0 -163.755 PRESSURE: 1016900 -11517.6 -195.697 262.96 -195.697 -11850.8 -10.5495 276.089 -7.33058 -13584.7 GPRESSURE: 1016900 626.339 27.5986 129.605 -28.0122 464.691 76.4233 77.1211 113.883 -1448.44 PRESSAVG: 1016900 710.342 8.53935 208.579 8.53935 663.275 107.885 222.811 117.668 -1350.48 GPRESSAVG: 1016900 720.204 -1.36896 206.383 8.6956 656.298 119.881 223.262 117.796 -1354.1 ENERGY: 1016900 6403.5812 12254.9955 4964.3680 244.2020 -113481.4580 1127.4609 0.4423 0.0000 35227.9000 -53258.5081 308.6450 -88486.4081 -53074.4821 310.0099 -12317.7274 -119.1377 455014.2904 7.7122 7.4680 SMD 1017000 -14.1743 -8.96135 -4.78851 0 0 -1.21109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1017000 -11382.5 429.601 50.7029 429.601 -11846.2 -305.323 66.171 -302.224 -13826.8 GPRESSURE: 1017000 654.922 213.02 -62.7171 186.194 515.976 -233.494 -31.6237 -79.1475 -1473.74 PRESSAVG: 1017000 767.444 36.5774 39.6975 36.5774 645.468 -47.6007 53.0575 -46.2232 -1389.97 GPRESSAVG: 1017000 765.376 50.5196 32.5401 30.3434 646.916 -57.3631 54.541 -32.9528 -1390.2 TIMING: 1017000 CPU: 23212.5, 0.022905/step Wall: 23212.5, 0.022905/step, 31.7044 hours remaining, 176.097656 MB of memory 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 6429.6259 12278.8441 5041.4014 241.0341 -113478.9139 1089.5380 1.7579 0.0000 35027.0807 -53369.6318 306.8855 -88396.7125 -53186.5121 309.1089 -12351.8413 -100.9474 455596.6974 7.6484 7.3651 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 -14.7038 -8.78561 -4.75346 0 0 -13.7347 PRESSURE: 1017100 -11705 232.306 295.26 232.306 -11632.7 110.784 305.118 113.471 -13563.7 GPRESSURE: 1017100 754.166 -63.1818 137.808 38.5482 981.337 19.01 166.067 80.0966 -1138.69 PRESSAVG: 1017100 777.755 92.6799 91.4287 92.6799 571.786 45.4504 103.627 45.4771 -1385.8 GPRESSAVG: 1017100 769.417 72.6504 88.8858 95.3639 575.344 49.854 108.906 33.9021 -1390.27 ENERGY: 1017100 6376.8434 12190.2565 5038.0464 247.3637 -113679.3046 1336.7823 1.1683 0.0000 35160.6411 -53328.2029 308.0557 -88488.8441 -53146.5391 308.2509 -12300.4430 198.9373 453644.1061 -12.0863 -15.1696 SMD 1017200 -15.1379 -9.30051 -4.54864 0 0 -85.2376 PRESSURE: 1017200 -11207.8 488.012 145.44 488.012 -11427.4 -293.202 151.52 -287.037 -13410.9 GPRESSURE: 1017200 1006.37 289.192 92.4074 254.94 900.185 -143.944 216.708 -122.284 -1238.45 PRESSAVG: 1017200 761.347 14.3829 165.703 14.3829 625.86 -109.211 173.333 -106.503 -1376.75 GPRESSAVG: 1017200 759.509 28.5766 162.578 10.0983 628.735 -116.547 171.866 -103.486 -1368.39 ENERGY: 1017200 6364.6366 12290.2270 4981.5320 239.9467 -113849.0771 1171.5537 1.4643 0.0000 35491.1740 -53308.5429 310.9516 -88799.7168 -53122.1206 309.6652 -12015.3808 222.7037 452824.5845 3.4869 6.6185 SMD 1017300 -15.3914 -9.26863 -4.36869 0 0 -148.099 PRESSURE: 1017300 -11461.3 322.962 354.373 322.962 -11152 -221.102 369.214 -207.465 -13140.2 GPRESSURE: 1017300 910.746 16.9959 214.401 207.851 888.827 -133.534 248.731 -246.601 -1009.62 PRESSAVG: 1017300 774.672 75.0934 126.849 75.0934 613.455 -86.9835 135.32 -74.1566 -1355.87 GPRESSAVG: 1017300 776.171 71.0845 136.449 83.1885 611.241 -91.251 138.293 -72.0911 -1356.53 ENERGY: 1017300 6385.6503 12216.3178 5013.6458 267.4476 -113812.5379 1472.0006 1.6081 0.0000 35100.1397 -53355.7279 307.5256 -88455.8676 -53168.5696 308.6154 -11917.8471 263.3168 453726.8420 10.7508 10.2948 SMD 1017400 -15.4493 -9.05246 -4.40047 0 0 -137.407 PRESSURE: 1017400 -11389.1 143.844 167.502 143.844 -11278.7 125.754 185.753 128.831 -13475.2 GPRESSURE: 1017400 769.541 128.891 154.483 41.627 893.693 300.709 34.0154 173.582 -1230.97 PRESSAVG: 1017400 768.768 64.4485 133.887 64.4485 638.708 -68.5438 151.623 -58.6729 -1297.15 GPRESSAVG: 1017400 772.341 71.8251 132.415 54.4893 637.478 -61.2494 147.654 -69.7357 -1293.82 ENERGY: 1017400 6395.2676 12149.4428 4982.0396 268.8426 -113486.2555 1207.9445 1.2673 0.0000 35160.4023 -53321.0487 308.0536 -88481.4510 -53137.2504 308.2322 -12047.6453 144.0877 453809.3246 36.7754 38.6663 SMD 1017500 -15.5345 -9.65863 -4.4657 0 0 -115.094 PRESSURE: 1017500 -11491.9 -201.812 64.2773 -201.812 -11564.6 -230.358 76.9159 -235.752 -13477.5 GPRESSURE: 1017500 541.514 -184.962 179.526 -204.256 509.066 -167.395 83.2591 67.0439 -1403.3 PRESSAVG: 1017500 684.44 -23.3681 80.3368 -23.3681 601.565 -118.27 93.2987 -113.945 -1367.86 GPRESSAVG: 1017500 680.855 -30.6242 68.1627 -10.698 609.592 -109.316 102.12 -103.299 -1373.39 ENERGY: 1017500 6491.3152 12344.4719 5036.8632 269.5437 -113777.3528 1269.9057 1.0956 0.0000 35041.4444 -53322.7130 307.0113 -88364.1574 -53140.4552 309.2090 -12177.9694 -117.5743 452746.4133 -27.2862 -27.6465 SMD 1017600 -15.3333 -9.663 -4.59199 0 0 -71.566 PRESSURE: 1017600 -11618.5 133.445 64.469 133.445 -12110.4 236.761 91.1002 233.947 -13683.2 GPRESSURE: 1017600 799.928 190.018 35.3942 219.651 490.232 -57.7178 58.7084 -18.9853 -1150.79 PRESSAVG: 1017600 851.362 -27.6668 55.7508 -27.6668 567.556 29.8037 78.6348 25.8151 -1367.4 GPRESSAVG: 1017600 858.028 -23.3919 55.5472 -31.1665 559.48 7.97009 79.1336 25.7231 -1362.84 ENERGY: 1017600 6514.3402 12311.7820 4987.7942 252.3472 -113429.0726 1024.9985 2.6393 0.0000 35055.2045 -53279.9667 307.1319 -88335.1711 -53097.3630 309.3287 -12470.7013 46.4558 453824.7616 17.1741 18.2237 SMD 1017700 -14.6034 -9.10331 -4.78718 0 0 -4.10466 PRESSURE: 1017700 -12168.8 194.813 244.185 194.813 -11806.6 -53.7781 277.097 -63.8134 -13703.4 GPRESSURE: 1017700 351.171 114.807 53.5316 90.8346 644.135 -85.4493 244.453 -5.8113 -1608.82 PRESSAVG: 1017700 740.221 -61.7118 17.4412 -61.7118 647.575 -21.9183 47.5664 -26.6344 -1354.35 GPRESSAVG: 1017700 735.365 -61.3193 27.2368 -63.3834 642.119 -8.92394 32.1055 -35.261 -1355.57 ENERGY: 1017700 6413.8787 12315.6359 4977.6300 258.1290 -113613.9897 1182.9634 3.6487 0.0000 35171.4756 -53290.6285 308.1506 -88462.1041 -53107.0284 308.6249 -12559.5950 -204.5035 453825.4542 11.1484 7.3040 SMD 1017800 -14.8829 -9.23266 -4.80437 0 -0 1.5194 PRESSURE: 1017800 -11261.2 32.4289 107.094 32.4289 -11357 -310.108 137.112 -314.442 -13351 GPRESSURE: 1017800 849.274 -70.0789 90.7298 106.189 970.674 -170.603 74.5304 -65.7192 -761.822 PRESSAVG: 1017800 660.454 -20.5026 133.791 -20.5026 651.363 -14.6266 165.745 -23.3102 -1327.25 GPRESSAVG: 1017800 660.03 -21.408 131.32 -21.4403 646.619 -4.92595 178.068 -14.4397 -1328.56 ENERGY: 1017800 6354.4695 12264.0497 5096.0439 260.1629 -113638.1324 1117.2565 3.1864 0.0000 35215.6016 -53327.3620 308.5372 -88542.9636 -53141.7151 308.7208 -11989.7550 352.7087 453082.3462 -5.1437 -7.3049 SMD 1017900 -14.9998 -9.33383 -4.47057 0 0 -114.789 PRESSURE: 1017900 -11710.3 -325.15 228.28 -325.15 -12575 122.924 252.647 134.5 -13754.2 GPRESSURE: 1017900 594.298 -203.01 316.131 -198.659 184.928 130.584 227.503 -144.227 -1450.37 PRESSAVG: 1017900 632.853 65.6074 128.745 65.6074 542.566 -66.9831 154.852 -64.9229 -1262.28 GPRESSAVG: 1017900 628.124 70.9028 130.234 54.319 556.432 -70.1788 153.235 -71.9617 -1260.1 ENERGY: 1017900 6487.5888 12231.1187 4975.5524 271.3473 -113832.7005 1195.9584 3.0537 0.0000 35289.3956 -53378.6856 309.1837 -88668.0812 -53191.8958 308.9466 -12679.8630 -223.7150 452856.0519 -28.9532 -25.1823 SMD 1018000 -14.7506 -9.33192 -4.14087 0 0 -229.672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1018000 -11046.3 -173.759 -250.793 -173.759 -11897.5 -151.417 -229.943 -130.215 -13771.5 GPRESSURE: 1018000 1050.66 -21.3231 -270.109 80.1641 541.231 -69.6479 -30.8835 34.3398 -1578.81 PRESSAVG: 1018000 592.472 -67.535 -11.4649 -67.535 665.589 -85.052 11.5886 -65.2666 -1279.88 GPRESSAVG: 1018000 602.206 -73.1277 -14.9262 -50.7782 660.726 -91.2234 22.0008 -62.2108 -1283.59 TIMING: 1018000 CPU: 23235.4, 0.0229336/step Wall: 23235.4, 0.0229336/step, 31.7375 hours remaining, 176.097656 MB of memory 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 6450.5075 12279.7698 4998.3626 240.3504 -113658.5474 1014.4451 3.8171 0.0000 35221.8773 -53449.4176 308.5922 -88671.2949 -53256.8573 308.7917 -12238.4334 4.3605 452407.7287 -7.2725 -6.8840 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 -14.5472 -9.28827 -4.28579 0 0 -179.676 PRESSURE: 1018100 -11118.7 -203.241 -27.0089 -203.241 -11288.7 -150.296 -11.0982 -138.6 -13187.7 GPRESSURE: 1018100 407.348 0.525567 -112.187 46.41 688.798 -70.5354 -88.8495 23.2563 -1202.72 PRESSAVG: 1018100 571.669 54.1716 252.656 54.1716 676.253 -29.0154 270.297 -12.613 -1157.92 GPRESSAVG: 1018100 566.656 51.9059 252.863 46.3435 672.987 -33.0957 261.204 -14.1821 -1157.49 ENERGY: 1018100 6382.4504 12222.1504 5009.0284 248.2848 -113468.6358 1045.0886 1.9368 0.0000 35155.6721 -53404.0243 308.0121 -88559.6964 -53213.7409 308.2789 -11865.0172 -35.5246 454081.3654 30.0023 27.3849 SMD 1018200 -15.0236 -9.26372 -4.57858 0 0 -78.3086 PRESSURE: 1018200 -11904.6 -115.276 -181.66 -115.276 -12015.3 -86.6227 -163.412 -80.4273 -13593.8 GPRESSURE: 1018200 344.173 123.129 -114.039 16.8421 354.565 39.4901 -142.8 40.9846 -1363.24 PRESSAVG: 1018200 678.429 -8.48305 164.091 -8.48305 542.841 -138.545 178.652 -127.269 -1247.03 GPRESSAVG: 1018200 685.571 -5.77851 172.747 -6.3765 555.293 -132.185 167.477 -122.406 -1245.58 ENERGY: 1018200 6328.7970 12195.4100 5012.5319 239.0042 -113544.4758 1092.1037 1.9210 0.0000 35347.4868 -53327.2212 309.6927 -88674.7080 -53131.3117 308.5354 -12504.5378 -221.4999 453877.4933 -8.5857 -1.5714 SMD 1018300 -15.3434 -8.94588 -4.94737 0 -0 49.4598 PRESSURE: 1018300 -11493.1 142.304 150.429 142.304 -12347.6 -159.157 165.784 -162.278 -13155.6 GPRESSURE: 1018300 787.336 -70.3708 -127.87 32.3117 319.639 -245.814 146.332 125.805 -830.856 PRESSAVG: 1018300 690.349 86.0769 119.272 86.0769 525.429 -98.9203 137.257 -96.6579 -1174.41 GPRESSAVG: 1018300 685.133 76.1783 108.173 82.9328 532.329 -94.1286 151.445 -99.8283 -1172.12 ENERGY: 1018300 6411.8646 12336.2372 5069.8459 248.7749 -113539.6330 1031.0578 1.8300 0.0000 35069.2948 -53370.7278 307.2553 -88440.0226 -53187.4968 308.8605 -12332.1244 92.0395 453514.3880 13.7909 15.1138 SMD 1018400 -15.1278 -9.15885 -4.80755 0 -0 0.539257 PRESSURE: 1018400 -11897.8 9.70623 610.921 9.70623 -12211.6 -314.125 632.58 -322.326 -13523.8 GPRESSURE: 1018400 724.04 -329.526 239.812 -42.8729 426.098 -105.107 157.472 -126.886 -1358.84 PRESSAVG: 1018400 598.557 50.6192 105.377 50.6192 465.626 -100.493 120.921 -104.736 -1135.64 GPRESSAVG: 1018400 599.512 63.1975 109.568 46.5174 452.757 -105.933 109.237 -101.722 -1139.83 ENERGY: 1018400 6399.2474 12188.0721 5044.6804 236.5309 -113704.6624 1259.9394 2.7844 0.0000 35170.6279 -53402.7800 308.1432 -88573.4079 -53217.8945 308.7890 -12544.4246 -69.5688 453742.5003 -23.8182 -29.1861 SMD 1018500 -15.0793 -8.76083 -4.51657 0 0 -100.892 PRESSURE: 1018500 -11327.7 413.516 305.385 413.516 -11814.4 -135.7 325.645 -143.756 -12750.7 GPRESSURE: 1018500 1262.14 88.5928 274.778 334.497 718.735 -43.5532 182.603 -112.187 -478.229 PRESSAVG: 1018500 569.863 96.7341 75.4975 96.7341 507.28 -118.757 96.7768 -127.745 -1148.12 GPRESSAVG: 1018500 571.388 95.3374 76.9412 95.5003 505.697 -116.378 102.769 -129.179 -1142.27 ENERGY: 1018500 6374.6723 12205.4627 5042.0065 232.8155 -113467.0014 1171.5595 3.0213 0.0000 34988.0589 -53449.4047 306.5436 -88437.4636 -53262.2821 308.3754 -11964.2842 500.8813 452882.7359 -23.6573 -21.7272 SMD 1018600 -14.7741 -9.00245 -4.2803 0 0 -183.32 PRESSURE: 1018600 -12501.9 26.543 626.171 26.543 -12119.3 187.453 636.7 186.943 -13557.2 GPRESSURE: 1018600 -53.571 26.8972 225.456 80.9619 127.488 117.019 389.395 109.072 -1597.91 PRESSAVG: 1018600 589.542 116.873 193.386 116.873 471.008 -81.6795 208.682 -84.8338 -965.46 GPRESSAVG: 1018600 583.324 113.306 190.655 121.287 476.661 -84.3193 207.899 -77.0404 -976.469 ENERGY: 1018600 6338.2674 12188.3681 5011.1445 252.5977 -113432.4210 932.8274 2.2338 0.0000 35232.2823 -53474.6997 308.6833 -88706.9821 -53287.2641 307.9124 -12726.1165 -507.9971 453715.4833 31.6967 27.8384 SMD 1018700 -14.8868 -9.42537 -4.67719 0 0 -45.7886 PRESSURE: 1018700 -11672 -76.7457 452.029 -76.7457 -11962.5 -79.112 454.41 -66.4963 -13170.4 GPRESSURE: 1018700 437.339 160.655 176.232 -54.4701 413.745 -82.7434 249.864 19.2729 -1306.63 PRESSAVG: 1018700 546.403 68.5742 148.701 68.5742 515.334 39.9143 155.952 45.1154 -1056.51 GPRESSAVG: 1018700 540.8 65.3254 149.047 74.3625 511.553 38.8551 161.19 25.2364 -1061.15 ENERGY: 1018700 6287.5462 12161.0662 4993.8551 253.8469 -113536.6937 1071.8519 1.5200 0.0000 35304.2498 -53462.7575 309.3139 -88767.0073 -53276.1165 307.9687 -12268.2850 -151.8491 453830.4942 1.7427 -2.9337 SMD 1018800 -14.8149 -9.60663 -5.00916 0 -0 69.1862 PRESSURE: 1018800 -11282.5 -55.0772 239.772 -55.0772 -11503.7 -151.577 232.932 -136.811 -12965.3 GPRESSURE: 1018800 763.484 -94.5153 121.138 -268.314 496.233 -101.857 243.686 143.411 -1016.44 PRESSAVG: 1018800 614.561 111.027 45.863 111.027 591.063 -108.243 44.5445 -95.7703 -1150.88 GPRESSAVG: 1018800 618.508 121.548 48.1333 116.139 595.267 -112.056 45.1182 -83.9838 -1136.15 ENERGY: 1018800 6391.4636 12238.2571 5022.5597 252.0221 -113222.4853 923.6492 2.1159 0.0000 35058.7774 -53333.6402 307.1632 -88392.4176 -53149.9151 308.1089 -11917.1670 81.0916 453712.8403 18.2490 25.8762 SMD 1018900 -14.6798 -9.38732 -4.98023 0 -0 58.7908 PRESSURE: 1018900 -12298.7 600.839 109.033 600.839 -11865.8 93.8235 107.165 98.9496 -13525.4 GPRESSURE: 1018900 -26.9454 204.822 28.6461 214.667 308.225 154.525 205.008 10.5062 -1386.45 PRESSAVG: 1018900 530.477 14.5848 72.8306 14.5848 623.454 32.4907 65.8953 41.2985 -1097.8 GPRESSAVG: 1018900 540.406 7.87234 74.6979 11.2262 619.279 33.2232 64.026 31.9462 -1099.34 ENERGY: 1018900 6464.6666 12230.2191 5028.8638 270.4937 -113365.0361 1016.9054 2.1208 0.0000 35022.2115 -53329.5552 306.8428 -88351.7667 -53142.8833 307.8794 -12563.2850 -368.3911 454217.0647 18.7117 20.1153 SMD 1019000 -14.9672 -9.16507 -4.87436 0 -0 21.6645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1019000 -11016.9 258.368 -115.41 258.368 -11342.8 -195.978 -105.962 -205.478 -13039 GPRESSURE: 1019000 1524.84 9.87834 -95.1697 145.373 750.709 -215.94 -39.8522 -206.37 -660.041 PRESSAVG: 1019000 565.179 91.1451 52.1825 91.1451 608.871 51.0297 58.9477 48.6887 -1194.8 GPRESSAVG: 1019000 567.94 87.736 51.2918 90.2672 614.493 52.8393 54.7833 53.3762 -1204.62 TIMING: 1019000 CPU: 23258.3, 0.0228637/step Wall: 23258.3, 0.0228637/step, 31.6345 hours remaining, 176.097656 MB of memory 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 6353.0754 12157.8052 5003.2040 235.4625 -113792.9977 1447.6438 2.1178 0.0000 35289.7743 -53303.9148 309.1871 -88593.6890 -53121.4794 308.3648 -11799.5692 538.5023 453617.4928 -6.9173 -7.3972 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 -14.9003 -9.65881 -4.62778 0 0 -64.3444 PRESSURE: 1019100 -11887.6 -127.917 167.915 -127.917 -11923.2 55.5038 176.79 50.141 -13780.8 GPRESSURE: 1019100 718.401 -112.818 251.609 5.28095 30.7544 -42.4977 237.134 -263.458 -1442.22 PRESSAVG: 1019100 567.397 108.713 -36.4479 108.713 673.591 56.4235 -26.702 46.8399 -1187.04 GPRESSAVG: 1019100 565.39 116.745 -34.9474 100.335 675.413 58.0133 -21.5781 44.9426 -1185.62 ENERGY: 1019100 6379.7777 12205.3525 5061.0877 237.7831 -113434.9411 1095.2728 1.6338 0.0000 35050.9734 -53403.0601 307.0948 -88454.0335 -53219.9668 308.1770 -12530.5199 -231.0229 455374.2106 17.9814 18.3959 SMD 1019200 -14.5242 -9.32485 -4.52149 0 0 -101.616 PRESSURE: 1019200 -11483.8 99.8878 75.2308 99.8878 -11393.5 61.4973 84.358 61.7535 -13058.7 GPRESSURE: 1019200 860.715 29.2993 237.677 92.1882 747.338 -98.57 204.335 67.9102 -706.596 PRESSAVG: 1019200 507.35 71.9156 48.8343 71.9156 612.771 53.0393 56.7582 49.4463 -1078.06 GPRESSAVG: 1019200 505.946 68.2144 37.3428 64.1821 605.192 51.9851 63.3516 43.2412 -1071.29 ENERGY: 1019200 6421.1318 12198.8815 5035.4028 262.9683 -113868.1276 1553.2828 1.4319 0.0000 35062.4052 -53332.6232 307.1950 -88395.0284 -53154.3520 307.8367 -11978.6267 300.4859 453736.7081 14.0194 13.2829 SMD 1019300 -14.7214 -9.4675 -4.73036 0 0 -29.4032 PRESSURE: 1019300 -11749.1 108.821 243.135 108.821 -11150.4 172.531 257.492 169.592 -13541.7 GPRESSURE: 1019300 578.933 77.6466 377.554 140.807 1024.64 215.15 233.56 52.9776 -1254.37 PRESSAVG: 1019300 506.594 36.7559 85.519 36.7559 784.321 63.6084 98.1054 66.3566 -1229.49 GPRESSAVG: 1019300 507.752 39.1479 94.0323 50.0611 784.064 65.2831 85.3456 72.9824 -1230.85 ENERGY: 1019300 6398.1123 12178.9747 5037.0007 255.4248 -113692.6067 1403.3185 2.7317 0.0000 35041.4771 -53375.5669 307.0116 -88417.0440 -53193.3237 308.5058 -12147.0607 116.4012 454726.8588 20.4747 20.3215 SMD 1019400 -14.6556 -9.53509 -4.6216 0 0 -67.535 PRESSURE: 1019400 -11297 120.666 274.759 120.666 -11237.6 275.996 287.052 273.48 -13503.5 GPRESSURE: 1019400 858.711 33.2191 224.611 37.5519 942.309 64.0033 361.175 -31.4176 -1143.77 PRESSAVG: 1019400 516.083 15.3576 24.4119 15.3576 696.59 117.218 37.9973 112.569 -1183.87 GPRESSAVG: 1019400 512.26 10.1847 24.5253 7.86603 694.418 107.356 43.1964 123.969 -1177.62 ENERGY: 1019400 6242.5080 12227.9047 4960.1356 247.4311 -113678.0471 1355.1882 2.7241 0.0000 35222.6760 -53419.4793 308.5992 -88642.1554 -53235.8809 308.2602 -12012.7008 219.0831 453543.2615 9.6005 9.6855 SMD 1019500 -14.3839 -9.00302 -4.58663 0 0 -80.0304 PRESSURE: 1019500 -11758.5 43.3572 -141.263 43.3572 -12016.4 87.179 -134.413 83.6591 -12850.4 GPRESSURE: 1019500 363.689 27.6032 -77.1077 -172.767 362.48 26.0481 -61.71 51.2539 -845.235 PRESSAVG: 1019500 535.599 -57.9888 118.955 -57.9888 665.887 40.027 128.687 35.8552 -1264.14 GPRESSAVG: 1019500 534.549 -50.2704 113.54 -65.0665 661.276 49.5475 133.535 20.5772 -1267.47 ENERGY: 1019500 6462.6350 12174.1049 4978.2413 238.4216 -113663.5667 1307.4934 1.5890 0.0000 35162.0238 -53339.0578 308.0678 -88501.0816 -53152.5179 308.7188 -12208.4253 -39.6886 453442.5343 -20.8856 -23.8828 SMD 1019600 -14.2024 -9.2323 -4.58788 0 0 -79.9411 PRESSURE: 1019600 -11789.8 -394.128 76.4551 -394.128 -11833.5 59.5502 92.4947 56.1721 -12920.8 GPRESSURE: 1019600 298.256 -167.246 -106.008 -460.036 589.144 -33.9282 -61.9206 175.343 -757.102 PRESSAVG: 1019600 515.408 -90.5217 124.616 -90.5217 588.811 124.693 136.253 122.908 -1092.01 GPRESSAVG: 1019600 516.255 -94.2442 131.282 -74.0776 590.171 130.343 132.557 129.776 -1094.52 ENERGY: 1019600 6401.2832 12316.0659 5043.1258 246.8915 -113379.7524 1013.7587 1.5070 0.0000 35002.7207 -53354.3997 306.6721 -88357.1204 -53167.2271 308.0009 -12181.3639 43.4328 454741.5341 4.0692 3.9688 SMD 1019700 -14.6369 -8.93334 -4.94788 0 -0 44.7728 PRESSURE: 1019700 -11776.9 -394.534 71.8552 -394.534 -11645.2 161.453 85.2572 160.953 -13456.9 GPRESSURE: 1019700 704.034 -211.852 21.2749 -331.468 802.075 302.279 -110.007 227.945 -1107.86 PRESSAVG: 1019700 435.095 -171.75 100.881 -171.75 675.837 57.6557 115.394 57.8635 -1190.18 GPRESSAVG: 1019700 439.2 -168.32 99.3574 -182.089 693.393 50.8131 118.81 61.7398 -1183.95 ENERGY: 1019700 6377.9709 12136.3552 4995.6543 245.1396 -113583.2706 1366.2157 1.8462 0.0000 35176.7513 -53283.3374 308.1968 -88460.0888 -53098.4116 308.2222 -12292.9823 132.7500 454090.3544 -26.4165 -17.1193 SMD 1019800 -14.8234 -9.50295 -4.72691 0 0 -32.339 PRESSURE: 1019800 -12323.4 -163.494 48.468 -163.494 -11865.5 -33.0877 59.1288 -32.3679 -13662.1 GPRESSURE: 1019800 122.224 -102.12 -125.982 -70.4793 386.883 -56.2874 -27.4917 130.428 -1480.75 PRESSAVG: 1019800 453.724 -146.285 123.499 -146.285 656.898 25.6301 133.951 24.0748 -1056.76 GPRESSAVG: 1019800 454.604 -151.885 121.362 -141.616 647.828 31.3329 128.911 20.7924 -1066.12 ENERGY: 1019800 6444.1812 12089.1917 4997.6405 246.1422 -113181.4943 1031.7695 1.0969 0.0000 35093.4644 -53278.0079 307.4671 -88371.4723 -53090.5838 308.5545 -12616.9938 -323.8809 454712.4432 17.9548 12.1049 SMD 1019900 -14.6643 -9.16174 -4.63924 0 0 -63.1419 PRESSURE: 1019900 -12109.5 -252.667 122.136 -252.667 -11487.8 71.6969 140.832 74.498 -13079.8 GPRESSURE: 1019900 528.929 -74.167 0.590038 -173.252 810.399 -243.616 -17.9447 51.9485 -840.172 PRESSAVG: 1019900 400.194 -144.768 68.651 -144.768 704.304 24.9811 81.6909 25.9811 -1075.29 GPRESSAVG: 1019900 402.052 -136.303 61.1778 -142.196 693.098 23.2826 89.6475 27.7214 -1071.51 ENERGY: 1019900 6378.7252 12244.2305 4972.9909 233.9589 -113276.7654 1051.5794 2.0619 0.0000 35147.8999 -53245.3186 307.9440 -88393.2185 -53068.9495 308.5267 -12225.6840 166.3854 454962.5751 9.7358 7.8787 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1020000 -14.6492 -9.51613 -4.33927 0 0 -167.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1020000 -11870.4 -319.376 292.798 -319.376 -11457.8 -21.1229 305.393 -18.3505 -13225.1 GPRESSURE: 1020000 485.706 51.8612 161.323 -122.859 728.181 -109.426 59.4662 -39.6332 -1078.49 PRESSAVG: 1020000 435.302 -188.746 169.969 -188.746 686.68 -97.843 185.353 -97.3401 -1180.42 GPRESSAVG: 1020000 425.335 -193.256 182.962 -184.085 694.384 -97.3896 179.533 -97.4152 -1177.38 TIMING: 1020000 CPU: 23281.2, 0.0228859/step Wall: 23281.2, 0.0228859/step, 31.6589 hours remaining, 176.097656 MB of memory 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 6355.0386 12358.5645 4983.4414 249.7846 -113758.6133 1333.7998 1.3058 0.0000 35161.8669 -53314.8119 308.0664 -88476.6787 -53135.0448 308.4067 -12184.4626 45.1337 454487.2463 -19.4808 -19.2206 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 -14.3175 -9.40604 -4.34619 0 0 -165.641 PRESSURE: 1020100 -11938.6 41.4095 120.961 41.4095 -11131 80.8304 129.174 76.9759 -12678 GPRESSURE: 1020100 559.537 70.492 -21.4625 -7.18591 875.443 212.818 -69.4545 213.168 -1010.36 PRESSAVG: 1020100 493.47 -119.943 48.2395 -119.943 650.199 64.8219 57.6101 67.9656 -1076.94 GPRESSAVG: 1020100 490.909 -123.864 44.048 -123.255 644.907 58.7985 60.6389 71.554 -1086.2 ENERGY: 1020100 6388.2815 12227.5081 4950.6732 259.4024 -113042.2271 943.1005 1.1404 0.0000 35019.6914 -53252.4297 306.8208 -88272.1210 -53069.6091 308.8423 -11915.8722 141.5408 455889.9397 22.2429 16.5392 SMD 1020200 -14.4061 -9.56709 -4.57701 0 0 -85.8028 PRESSURE: 1020200 -11809.1 -110.808 92.182 -110.808 -11999 -190.695 100.914 -197.665 -13621.3 GPRESSURE: 1020200 176.458 -115.824 177.57 -30.2519 235.629 -26.5986 141.142 84.2867 -1635.69 PRESSAVG: 1020200 542.139 -56.6882 76.5003 -56.6882 538.173 -114.788 82.8181 -117.587 -1049.95 GPRESSAVG: 1020200 541.259 -51.7544 78.4383 -58.7718 543.109 -111.915 86.9036 -112.595 -1051.63 ENERGY: 1020200 6450.7117 12219.2642 4990.8076 231.5436 -113467.5999 1071.6298 1.0727 0.0000 35263.8932 -53238.6771 308.9603 -88502.5704 -53058.2895 308.7234 -12476.4969 -407.8662 455014.5737 10.1214 10.9112 LDB: ============= START OF LOAD BALANCING ============== 23294.4 LDB: ============== END OF LOAD BALANCING =============== 23294.4 SMD 1020300 -14.5166 -10.3239 -4.85885 0 -0 11.7585 PRESSURE: 1020300 -11421.5 -232.319 -19.3803 -232.319 -11915.4 -31.7429 -10.3527 -40.1879 -12932.4 GPRESSURE: 1020300 552.995 -78.867 115.164 -232.989 391.174 97.8687 81.5985 111.513 -1310.02 PRESSAVG: 1020300 547.404 -74.2882 152.663 -74.2882 561.081 -17.7567 160.937 -24.8816 -1128.53 GPRESSAVG: 1020300 548.261 -86.1752 149.727 -77.1228 567.099 -12.1473 156.699 -38.9271 -1124.63 ENERGY: 1020300 6402.0528 12272.2472 5029.6253 244.2377 -113184.6436 1019.4768 1.2437 0.0000 34972.9919 -53242.7683 306.4116 -88215.7601 -53062.7826 308.9763 -12089.7352 -121.9496 455561.7486 -6.6814 -3.0908 LDB: ============= START OF LOAD BALANCING ============== 23296.7 LDB: TIME 23296.7 LOAD: AVG 1.56882 MAX 1.62502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29069 LDB: TIME 23296.7 LOAD: AVG 1.56882 MAX 1.62502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29069 LDB: ============== END OF LOAD BALANCING =============== 23296.7 SMD 1020400 -14.5745 -10.1603 -4.92497 0 -0 34.3825 PRESSURE: 1020400 -11879.1 -375.987 -124.22 -375.987 -12383.8 -54.7599 -108.006 -59.8752 -13562.9 GPRESSURE: 1020400 304.296 -318.632 -48.9775 -105.943 142.62 53.267 46.4399 59.4258 -1411.29 PRESSAVG: 1020400 520.396 -81.9766 44.7222 -81.9766 556.826 -42.5375 55.1322 -50.4555 -1067.1 GPRESSAVG: 1020400 521.263 -78.2709 39.0042 -93.6403 565.234 -54.2053 55.7069 -37.9646 -1063.96 ENERGY: 1020400 6335.3201 12265.0877 5076.3989 243.8909 -113319.6122 1128.4490 2.8092 0.0000 35201.5052 -53066.1513 308.4137 -88267.6565 -52881.5387 309.0617 -12608.6405 -321.4568 455877.1088 3.3729 7.5124 SMD 1020500 -14.3958 -9.52 -4.84428 0 -0 6.00242 PRESSURE: 1020500 -11946.5 -9.48119 -111.856 -9.48119 -12091.5 -53.9024 -101.934 -52.4751 -13426.3 GPRESSURE: 1020500 273.084 36.6903 -195.804 -45.2977 437.839 17.9183 21.0938 23.7797 -1165.09 PRESSAVG: 1020500 552.917 -94.0837 19.1587 -94.0837 676.553 -60.3485 35.7744 -61.2386 -1169.16 GPRESSAVG: 1020500 558.812 -92.719 30.8168 -85.0986 668.524 -48.7793 34.6547 -70.6601 -1170.19 ENERGY: 1020500 6359.2837 12232.1650 5010.0646 233.3907 -113541.6984 1216.6594 2.2747 0.0000 35443.5948 -53044.2655 310.5347 -88487.8604 -52858.4382 309.1132 -12488.0803 -151.3906 454343.7206 20.1035 19.0480 SMD 1020600 -14.2331 -9.78997 -4.62689 0 0 -69.8657 PRESSURE: 1020600 -10919.2 247.766 -161.331 247.766 -11351.9 -251.939 -155.713 -247.566 -13013.4 GPRESSURE: 1020600 1109.86 130.907 -102.804 200.476 1077.82 -194.985 -70.7925 -251.498 -923.357 PRESSAVG: 1020600 623.225 26.6863 79.2008 26.6863 538.108 10.2306 83.7972 11.9846 -1206.76 GPRESSAVG: 1020600 623.766 25.8786 78.2292 30.7328 529.696 10.7504 78.4167 17.4216 -1211.68 ENERGY: 1020600 6330.1913 12279.8023 5038.2436 246.9601 -113142.6867 1133.9811 0.7713 0.0000 35048.9388 -53063.7982 307.0770 -88112.7369 -52882.4193 309.3912 -11761.4702 421.4396 455690.7646 -15.1429 -19.4062 SMD 1020700 -14.4745 -9.60636 -4.73861 0 0 -31.4027 PRESSURE: 1020700 -11857.9 175.78 42.3579 175.78 -11545.4 82.8695 48.6613 81.5705 -13255.7 GPRESSURE: 1020700 397.485 71.352 -36.5917 6.57826 673.18 -40.3827 65.6425 -32.6435 -1368.82 PRESSAVG: 1020700 591.839 30.1468 -39.1537 30.1468 533.053 -89.7576 -31.4687 -87.791 -1080.52 GPRESSAVG: 1020700 586.828 24.1224 -34.1055 35.9172 536.795 -105.815 -34.6732 -92.6186 -1074.78 ENERGY: 1020700 6347.4863 12304.9088 5001.7755 248.8715 -113293.1853 1068.7290 0.8241 0.0000 35215.4467 -53105.1434 308.5358 -88320.5901 -52919.7202 309.1406 -12219.6865 -99.3846 454911.8721 14.7909 16.2815 SMD 1020800 -15.1635 -8.99938 -4.65816 0 0 -59.6961 PRESSURE: 1020800 -12003.2 -212.338 81.8911 -212.338 -11611.1 -19.1912 85.149 -18.4614 -13070.2 GPRESSURE: 1020800 553.291 -261.419 75.6184 -105.397 862.702 75.5684 149.536 95.8684 -1132.72 PRESSAVG: 1020800 504.485 10.8291 46.0067 10.8291 643.691 48.402 49.1593 48.6236 -1182.57 GPRESSAVG: 1020800 513.822 14.4663 32.8927 3.14227 646.005 55.6908 65.0377 48.7017 -1182.9 ENERGY: 1020800 6352.8831 12197.3867 5078.2054 242.1016 -113423.7861 1293.0227 0.4255 0.0000 35172.7686 -53086.9925 308.1619 -88259.7611 -52900.3945 309.1877 -12228.1437 94.4235 454786.0698 -11.4653 -7.6909 SMD 1020900 -14.9056 -9.30314 -4.42374 0 0 -141.48 PRESSURE: 1020900 -12292 82.7517 53.5046 82.7517 -11981.7 -403.325 58.8873 -396.276 -12951.2 GPRESSURE: 1020900 547.223 18.8223 283.329 2.13267 256.34 -44.793 68.668 -220.562 -934.348 PRESSAVG: 1020900 626.268 -2.81026 22.5946 -2.81026 620.543 -13.8229 27.2903 -7.77205 -1174.08 GPRESSAVG: 1020900 617.666 -2.42113 34.5511 -2.39416 616.275 -7.17196 16.0263 -3.82769 -1168.18 ENERGY: 1020900 6454.1072 12239.1434 5049.2325 265.7013 -113381.2792 1177.6380 0.7416 0.0000 35149.7514 -53044.9638 307.9603 -88194.7152 -52861.0013 308.7219 -12408.3115 -43.5948 455070.3031 24.2424 21.9204 SMD 1021000 -14.5045 -9.2231 -4.5118 0 0 -111.236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1021000 -12048.4 238.217 413.511 238.217 -11251.1 -49.2698 411.209 -54.5224 -13181.6 GPRESSURE: 1021000 424.245 237.891 367.037 244.569 525.591 64.4149 534.422 -101.689 -809.477 PRESSAVG: 1021000 379.697 115.378 51.4752 115.378 666.906 -38.5305 53.2853 -37.6793 -1047.29 GPRESSAVG: 1021000 380.14 117.174 44.4766 124.962 652.256 -38.1046 57.9147 -42.5439 -1051.78 TIMING: 1021000 CPU: 23304.1, 0.0229065/step Wall: 23304.1, 0.0229065/step, 31.6809 hours remaining, 176.097656 MB of memory 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 6319.6787 12194.3931 5053.4349 248.9021 -113287.8882 1096.8267 0.7726 0.0000 35293.4434 -53080.4366 309.2192 -88373.8801 -52884.6287 309.0489 -12160.3740 46.7862 456118.9078 -0.2299 -6.4611 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 -14.5868 -9.44156 -4.81919 0 0 -4.79784 PRESSURE: 1021100 -11122.9 338.256 170.102 338.256 -10636.9 232.173 165.71 232.67 -13153.9 GPRESSURE: 1021100 919.934 444.912 63.0521 99.4582 781.196 338.781 122.546 175.99 -820.076 PRESSAVG: 1021100 456.133 80.1823 96.9995 80.1823 582.367 -1.34744 96.7754 -3.26682 -1106.7 GPRESSAVG: 1021100 446.387 74.2915 91.6259 74.8427 593.686 -10.4587 96.8366 -4.07651 -1108.05 ENERGY: 1021100 6350.7785 12117.9212 5057.7006 229.6935 -113374.7464 1173.9943 0.5420 0.0000 35311.6402 -53132.4761 309.3786 -88444.1164 -52948.0103 308.3856 -11637.8926 293.6849 455884.1252 -22.7336 -22.6594 SMD 1021200 -14.6915 -9.49482 -4.86288 0 -0 10.0313 PRESSURE: 1021200 -11514.9 -372.594 -114.663 -372.594 -10935.9 -162.772 -117.949 -159.635 -12484.1 GPRESSURE: 1021200 676.253 0.21659 33.6703 -169.727 614.335 -132.173 11.9226 -208.677 -439.931 PRESSAVG: 1021200 403.712 -1.53158 52.008 -1.53158 690.711 17.7571 49.5487 19.7879 -1082.79 GPRESSAVG: 1021200 410.991 4.70745 55.9049 -1.54209 701.813 23.4059 52.9799 19.8215 -1078.4 ENERGY: 1021200 6358.2487 12162.9421 5048.2302 242.6434 -113202.3954 1102.5885 1.2739 0.0000 35136.0014 -53150.4671 307.8398 -88286.4685 -52967.4960 308.6291 -11644.9597 283.5525 456056.7706 3.8773 11.4687 SMD 1021300 -14.9032 -9.86549 -4.6588 0 0 -61.2114 PRESSURE: 1021300 -11344.3 32.9292 425.048 32.9292 -11361.4 -44.045 426.967 -39.9183 -12989.7 GPRESSURE: 1021300 671.763 127.292 367.489 191.961 779.137 208.802 139.766 -133.652 -906.542 PRESSAVG: 1021300 412.352 6.45916 107.322 6.45916 683.775 -76.3762 108.822 -75.0173 -1152.89 GPRESSAVG: 1021300 415.699 -1.56015 110.283 5.14182 671.774 -77.2387 107.005 -77.6118 -1147.93 ENERGY: 1021300 6296.2250 12212.0741 5038.8195 242.6587 -113158.2331 1114.6714 1.9010 0.0000 35102.0981 -53149.7853 307.5428 -88251.8834 -52961.7736 308.2945 -11898.4674 181.4528 456222.8642 -18.9208 -20.1535 SMD 1021400 -14.8986 -9.12608 -4.52913 0 0 -106.604 PRESSURE: 1021400 -12269.9 -135.402 448.736 -135.402 -11372.4 118.791 447.736 126.688 -13200.7 GPRESSURE: 1021400 169.565 -165.949 282.136 -62.843 837.38 23.7952 152.314 5.25817 -1252.24 PRESSAVG: 1021400 461.199 61.1061 206.632 61.1061 658.625 -25.9856 208.563 -18.2326 -1166.68 GPRESSAVG: 1021400 465.865 65.4719 199.989 61.6384 671.75 -28.3212 202.487 -15.544 -1173.49 ENERGY: 1021400 6409.7881 12127.6635 5017.2179 235.2870 -113462.7473 1403.3429 2.4754 0.0000 35137.6825 -53129.2901 307.8545 -88266.9726 -52948.6921 308.0687 -12281.0023 -81.7655 455664.8443 -15.6180 -11.9601 SMD 1021500 -14.7412 -9.58376 -4.30769 0 0 -183.878 PRESSURE: 1021500 -11870.2 175.556 528.273 175.556 -11195.3 113.259 525.659 119.405 -13228.3 GPRESSURE: 1021500 524.39 1.06634 279.113 70.5624 891.608 84.7821 328.527 88.568 -1125.38 PRESSAVG: 1021500 420.538 28.9886 207.37 28.9886 646.82 -11.285 206.017 -3.53896 -1087.04 GPRESSAVG: 1021500 421.045 42.1019 212.832 22.8775 646.65 -16.2193 199.396 -8.51971 -1094.06 ENERGY: 1021500 6289.0321 12203.8220 5021.1843 246.5880 -113150.8445 1124.2297 2.1291 0.0000 35126.5363 -53137.3231 307.7569 -88263.8593 -52956.1044 308.6563 -12097.9410 96.8733 455676.1910 -6.5620 -8.7892 SMD 1021600 -14.6485 -9.37873 -4.32121 0 0 -179.532 PRESSURE: 1021600 -11748 83.9283 570.947 83.9283 -12187.8 -158.407 563.829 -149.266 -13631.2 GPRESSURE: 1021600 870.796 -282.226 593.764 -52.1255 563.728 -79.2135 471.948 -105.179 -1262.14 PRESSAVG: 1021600 468.725 55.4197 106.621 55.4197 648.657 -26.2721 102.139 -18.0608 -1200.21 GPRESSAVG: 1021600 468.012 35.6079 108.354 62.0233 643.166 -14.864 114.222 -13.2212 -1201.09 ENERGY: 1021600 6409.3433 12197.1580 5104.7884 237.6100 -113331.6319 1224.4753 2.6767 0.0000 35085.6510 -53069.9292 307.3987 -88155.5803 -52890.1752 309.1755 -12522.3424 57.4611 454074.1585 -27.6086 -29.9717 SMD 1021700 -14.9903 -9.50765 -4.69605 0 0 -49.6601 PRESSURE: 1021700 -12991 298.658 614.487 298.658 -12150.5 -18.6178 597.084 2.27301 -13323.1 GPRESSURE: 1021700 -219.314 82.7676 446.264 69.3895 363.643 44.6963 226.046 -43.0728 -1255.42 PRESSAVG: 1021700 516.223 55.0943 293.332 55.0943 657.019 -0.0315154 280.372 17.3785 -1057.25 GPRESSAVG: 1021700 508.35 55.1964 285.301 53.6333 651.439 -13.1865 278.674 18.6989 -1058.62 ENERGY: 1021700 6441.2476 12131.5172 5024.1319 235.2490 -112859.2601 691.4301 3.6530 0.0000 35294.0092 -53038.0222 309.2242 -88332.0314 -52850.5960 309.2044 -12821.5410 -370.3635 455379.1895 38.6627 33.7234 SMD 1021800 -15.1834 -9.5959 -5.09082 0 -0 87.1339 PRESSURE: 1021800 -11947.1 -48.6616 553.805 -48.6616 -11371.7 30.6311 546.702 49.6369 -13063.5 GPRESSURE: 1021800 224.671 -134.954 526.128 -4.42965 704.523 -110.79 505.67 86.0698 -920.69 PRESSAVG: 1021800 448.349 50.8461 276.825 50.8461 690.81 -9.78988 263.306 11.486 -1128.88 GPRESSAVG: 1021800 453.85 59.2343 268.294 52.908 682.089 -3.47749 256.989 18.1747 -1130.69 ENERGY: 1021800 6357.0272 12321.6785 4986.0888 248.4106 -113310.2045 1187.1754 2.9293 0.0000 35189.1656 -53017.7292 308.3056 -88206.8948 -52831.4978 309.7128 -12127.4242 2.8350 455224.3163 3.4278 1.7489 SMD 1021900 -14.6165 -10.0519 -4.6664 0 0 -60.6536 PRESSURE: 1021900 -11275.3 140.886 171.826 140.886 -10595.6 -103.688 169.772 -93.4763 -13155.8 GPRESSURE: 1021900 865.137 180.817 206.714 88.444 1264.28 -55.2718 -49.5576 -260.058 -1069.5 PRESSAVG: 1021900 445.674 51.3779 157.487 51.3779 745.343 -34.0849 150.672 -17.0502 -1191.21 GPRESSAVG: 1021900 439.583 54.8404 169.656 52.0851 747.828 -23.9294 163.752 -13.6417 -1190.92 ENERGY: 1021900 6223.9005 12216.8876 4992.3978 245.7577 -112778.2409 918.5004 1.5062 0.0000 35126.2620 -53053.0287 307.7545 -88179.2907 -52863.8434 309.2336 -11675.5432 353.3040 455125.2868 -0.0627 -1.1688 SMD 1022000 -14.731 -9.26095 -4.72484 0 0 -40.7012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1022000 -11441.6 380.461 413.145 380.461 -11034.5 -347.371 412.181 -346.08 -13320.2 GPRESSURE: 1022000 423.064 178.591 217.946 175.385 760.126 -244.71 -0.713781 -351.314 -1439.12 PRESSAVG: 1022000 547.93 82.4346 152.304 82.4346 762.64 -81.6384 150.004 -77.3104 -1328.98 GPRESSAVG: 1022000 543.929 85.9536 153.799 83.1721 774 -89.1263 146.839 -84.5987 -1313.82 TIMING: 1022000 CPU: 23327, 0.0228896/step Wall: 23327, 0.0228896/step, 31.6513 hours remaining, 176.097656 MB of memory 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 6322.6214 12070.7535 5074.2119 264.0854 -113102.8434 1072.7004 2.4817 0.0000 35144.4447 -53151.5443 307.9138 -88295.9890 -52963.0561 308.5483 -11932.1346 -85.3113 455105.8246 -6.1383 1.3686 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 -15.0124 -9.60944 -4.88018 0 -0 12.9146 PRESSURE: 1022100 -11677.7 -207.029 490.809 -207.029 -11640.3 -397.845 485.023 -398.244 -13171.6 GPRESSURE: 1022100 297.556 -41.7197 262.046 -77.7311 318.325 -248.374 2.4772 -213.187 -1175.71 PRESSAVG: 1022100 564.757 -26.8517 210.977 -26.8517 687.474 -134.889 205.383 -132.406 -1246.55 GPRESSAVG: 1022100 577.531 -29.6059 210.307 -28.7461 675.424 -134.726 198.242 -133.913 -1246.8 ENERGY: 1022100 6310.0630 12222.0063 5034.5731 224.0964 -113219.7583 1069.2315 1.7160 0.0000 35183.4613 -53174.6106 308.2556 -88358.0720 -52987.1646 308.0281 -12163.2022 -186.6099 455545.6725 1.8934 2.0531 SMD 1022200 -14.4221 -8.73787 -4.93949 0 -0 33.173 PRESSURE: 1022200 -12038.5 -167.841 -17.7552 -167.841 -11807.4 -282.894 -23.1227 -290.568 -13478.1 GPRESSURE: 1022200 128.485 176.029 -92.7698 -55.3105 520.193 -26.2402 26.3153 11.1821 -1385.57 PRESSAVG: 1022200 418.714 6.05293 171.944 6.05293 799.441 7.52716 164.229 4.78875 -1153.04 GPRESSAVG: 1022200 412.492 8.62155 178.273 9.46378 810.201 4.74762 166.737 9.1893 -1157.43 ENERGY: 1022200 6395.6262 12164.1410 5024.3047 245.0463 -113148.4809 1001.8967 0.5514 0.0000 35124.2709 -53192.6438 307.7370 -88316.9147 -53007.5660 308.6606 -12441.3432 -245.6315 455941.9141 21.7054 21.7542 SMD 1022300 -13.6676 -8.97549 -4.85374 0 -0 3.03691 PRESSURE: 1022300 -11753 -70.6571 71.2162 -70.6571 -11409.9 -63.1567 67.7585 -62.7892 -12982 GPRESSURE: 1022300 471.348 23.8154 -64.5317 15.5797 917.697 15.9402 -59.1865 -51.451 -882.261 PRESSAVG: 1022300 441.302 -86.4446 194.687 -86.4446 747.198 28.8742 192.151 22.2773 -1191.66 GPRESSAVG: 1022300 436.006 -86.2742 186.115 -82.74 745.342 28.8695 190.635 19.4488 -1193.68 ENERGY: 1022300 6416.1100 12097.4762 5049.3201 235.8287 -113087.0747 908.1530 0.7292 0.0000 35202.7581 -53176.6993 308.4247 -88379.4574 -52994.8211 307.9879 -12048.2932 168.9279 455703.7844 -1.0533 -4.1091 SMD 1022400 -13.4188 -8.84425 -4.75528 0 0 -31.5144 PRESSURE: 1022400 -11776.8 -467.286 203.781 -467.286 -11351.4 103.674 208.342 107.874 -13323.9 GPRESSURE: 1022400 547.477 -85.2615 270.85 -65.2948 1044.95 -58.6238 175.982 171.462 -1108.75 PRESSAVG: 1022400 438.213 -12.1046 -1.7938 -12.1046 700.849 -28.6981 -1.79501 -26.3905 -1174.66 GPRESSAVG: 1022400 441.539 -17.8611 1.78401 -13.3956 706.53 -33.3195 2.46958 -19.4492 -1173.04 ENERGY: 1022400 6367.2213 12299.1691 5017.9243 236.0977 -113320.4309 1116.4570 0.5164 0.0000 35161.3823 -53121.6627 308.0622 -88283.0451 -52933.4978 308.4564 -12150.7045 161.2256 454979.9935 -11.8674 -8.3242 SMD 1022500 -13.6163 -9.18658 -4.85804 0 -0 3.8356 PRESSURE: 1022500 -11786.8 -252.434 279.105 -252.434 -11375.5 213.901 277.959 214.784 -13307.7 GPRESSURE: 1022500 287.507 -250.294 165.902 -83.406 813.514 148.303 280.275 248.984 -1266.8 PRESSAVG: 1022500 457.788 -92.4161 128.844 -92.4161 819.613 -70.7122 130.258 -68.5185 -1262.74 GPRESSAVG: 1022500 463.31 -89.0912 123.103 -99.4978 812.027 -75.0502 127.577 -71.0996 -1267.04 ENERGY: 1022500 6413.0284 12193.2332 4995.0236 250.4588 -113280.1454 1087.0704 0.7523 0.0000 35172.5909 -53167.9879 308.1604 -88340.5788 -52977.9358 308.1946 -12156.6799 -55.2594 454838.9277 4.8873 2.7642 SMD 1022600 -14.4318 -9.18375 -4.63376 0 0 -74.427 PRESSURE: 1022600 -11777.7 99.7975 18.5646 99.7975 -11454.1 160.67 14.775 161.491 -13200.6 GPRESSURE: 1022600 556.906 -5.78785 -16.2064 41.9116 726.108 175.195 -68.7361 -1.36688 -1015.51 PRESSAVG: 1022600 541.244 21.7277 100.656 21.7277 736.392 118.761 99.3517 119.056 -1275.94 GPRESSAVG: 1022600 533.827 19.6284 105.64 20.0254 740.883 126.266 99.2249 107.334 -1267.74 ENERGY: 1022600 6381.5363 12031.0599 5005.1910 236.7437 -113286.5987 1222.1506 0.7636 0.0000 35232.7232 -53176.4304 308.6872 -88409.1535 -52983.0406 309.4179 -12144.1089 89.1681 454798.2540 0.5637 2.3224 SMD 1022700 -15.1052 -9.44813 -4.43326 0 0 -144.427 PRESSURE: 1022700 -12046.6 -248.738 234.96 -248.738 -12138.5 161.376 229.546 156.96 -13510.9 GPRESSURE: 1022700 34.2992 -168.191 176.958 -107.585 323.285 -17.1833 265.729 27.5032 -1545.67 PRESSAVG: 1022700 553.779 -35.7365 84.4426 -35.7365 708.696 -2.70157 79.4871 -3.68315 -1195.08 GPRESSAVG: 1022700 559.734 -30.8288 81.8477 -25.9268 699.973 -3.9238 81.7276 5.20907 -1191.68 ENERGY: 1022700 6366.7019 12127.2632 4983.5776 253.2031 -113199.9466 854.8373 1.7239 0.0000 35359.2415 -53253.3981 309.7957 -88612.6396 -53063.2299 309.0396 -12565.3438 -396.0301 455256.0475 22.4649 22.6770 SMD 1022800 -14.6465 -9.59653 -4.41065 0 0 -152.63 PRESSURE: 1022800 -11545.3 134.039 309.208 134.039 -11551.7 -75.8325 315.63 -73.6869 -13364.4 GPRESSURE: 1022800 503.605 -110.708 102.877 -9.13715 694.806 -1.88238 220.184 -63.9445 -1241.88 PRESSAVG: 1022800 604.42 -80.9699 57.7624 -80.9699 556.667 -133.351 59.9691 -133.166 -1144.45 GPRESSAVG: 1022800 599.224 -95.2276 57.5337 -80.0264 563.386 -124.363 59.1382 -129.334 -1153.55 ENERGY: 1022800 6445.8447 12219.8419 5058.6504 237.7352 -113376.5333 1132.7268 1.2756 0.0000 35169.5192 -53110.9397 308.1335 -88280.4588 -52931.6370 309.2533 -12153.7760 -14.4900 456578.2069 5.5443 3.0199 SMD 1022900 -14.8644 -9.53376 -4.92411 0 -0 25.3992 PRESSURE: 1022900 -12388.5 -81.0833 -44.548 -81.0833 -11815.6 50.0155 -43.6571 61.3255 -13602.7 GPRESSURE: 1022900 -54.1585 -166.281 -78.5929 -121.111 82.6258 48.7936 78.7042 175.069 -1708.35 PRESSAVG: 1022900 598.753 -0.593291 36.623 -0.593291 591.045 60.1887 37.2161 68.829 -1128.73 GPRESSAVG: 1022900 599.094 -2.32312 42.995 -4.49742 586.398 62.6964 33.632 64.4276 -1131.76 ENERGY: 1022900 6429.2081 12172.7152 5002.0820 243.4797 -112867.8327 776.6413 1.3334 0.0000 35128.8614 -53113.5116 307.7772 -88242.3730 -52930.6275 308.6349 -12602.2487 -559.9604 456581.4379 20.3571 17.9098 SMD 1023000 -14.9465 -8.90853 -5.10338 0 -0 87.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1023000 -11448.9 -256.419 184.971 -256.419 -10934.7 -131.862 181.36 -117.153 -13154 GPRESSURE: 1023000 764.874 -136.029 149.321 7.81482 1050.64 -200.883 128.339 -162.186 -1001.88 PRESSAVG: 1023000 579.357 -166.59 178.125 -166.59 632.221 86.5005 176.464 98.9016 -1236.29 GPRESSAVG: 1023000 581.994 -158.216 168.715 -160.675 627.667 76.2453 174.145 105.636 -1231.41 TIMING: 1023000 CPU: 23349.8, 0.0228722/step Wall: 23349.8, 0.0228722/step, 31.6208 hours remaining, 176.097656 MB of memory 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 6367.9476 12194.8835 5054.3543 260.5030 -113375.5115 1059.5158 1.4352 0.0000 35338.5244 -53098.3478 309.6142 -88436.8722 -52913.9724 309.1637 -11845.8526 271.2090 455856.4469 -8.2388 -7.2503 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 -14.4657 -9.4266 -4.92928 0 -0 26.4977 PRESSURE: 1023100 -11976.2 -204.799 -37.8675 -204.799 -11651 -160.156 -42.8837 -152.564 -13501.5 GPRESSURE: 1023100 268.707 150.678 -5.34814 -14.6229 413.804 -258.643 -112.982 -218.542 -1363.36 PRESSAVG: 1023100 449.774 -119.343 -3.73518 -119.343 605.221 5.39703 -7.34831 15.8543 -1103.61 GPRESSAVG: 1023100 449.145 -121.973 1.80783 -119.939 616.537 5.34933 -13.1312 14.2535 -1105.8 ENERGY: 1023100 6392.0670 12165.9420 5028.4226 254.1209 -113231.2563 1134.5869 0.6816 0.0000 35234.2542 -53021.1811 308.7006 -88255.4353 -52840.0350 309.6835 -12376.2364 -226.9480 456569.1657 -16.2046 -13.3734 SMD 1023200 -14.4751 -9.6878 -4.36191 0 0 -170.949 PRESSURE: 1023200 -11720.3 -463.287 -5.93184 -463.287 -10834.3 333.756 -5.9652 342.483 -13683 GPRESSURE: 1023200 609.553 -287.743 -194.838 -303.11 914.805 -41.9157 -153.433 36.3636 -1418.93 PRESSAVG: 1023200 514.783 -6.8828 92.4725 -6.8828 638.853 -44.654 89.5129 -35.9366 -1205.25 GPRESSAVG: 1023200 518.313 -0.0310733 93.7354 -14.3462 635.767 -39.8612 100.082 -38.9891 -1200.69 ENERGY: 1023200 6369.1483 12228.1441 5024.8226 252.2618 -113135.8293 996.6698 1.6139 0.0000 35277.6888 -52985.4799 309.0812 -88263.1687 -52796.1282 309.4939 -12079.1838 35.1428 456357.9654 -17.2045 -15.5380 SMD 1023300 -14.9397 -9.29097 -3.99648 0 0 -298.244 PRESSURE: 1023300 -11729.2 -373.244 75.4971 -373.244 -11203.5 -104.977 84.4771 -93.7104 -12791.5 GPRESSURE: 1023300 824.828 153.359 -113.783 -106.584 1120.03 -52.1405 61.8023 -237.082 -558.555 PRESSAVG: 1023300 574.512 -55.9312 2.91813 -55.9312 605.354 72.7437 10.1942 78.5391 -1181.67 GPRESSAVG: 1023300 566.761 -57.0343 0.465529 -55.1017 615.409 64.8718 12.2221 79.7925 -1178.77 ENERGY: 1023300 6451.8318 12284.2808 5110.8018 262.5989 -113598.0792 1277.3264 2.0592 0.0000 35176.8495 -53032.3308 308.1977 -88209.1804 -52851.4620 308.8620 -11908.0282 462.1000 455176.7761 -0.6029 1.1330 SMD 1023400 -14.9685 -9.33867 -3.99663 0 0 -298.54 PRESSURE: 1023400 -11966.2 -502.104 270.646 -502.104 -12067.8 -36.1087 285.99 -29.6884 -13134.8 GPRESSURE: 1023400 276.553 -209.028 255.057 -142.884 246.678 126.283 107.578 -0.844876 -1264.41 PRESSAVG: 1023400 510.274 -72.0978 75.5448 -72.0978 598.818 -38.624 86.6939 -28.0563 -1083.01 GPRESSAVG: 1023400 514.248 -64.241 70.8317 -77.5602 598.543 -25.9903 97.4707 -19.403 -1091.45 ENERGY: 1023400 6352.9533 12203.5770 5016.1972 247.8765 -113245.0525 1166.0048 1.0361 0.0000 35243.4151 -53013.9925 308.7809 -88257.4077 -52827.9247 309.1128 -12389.6204 -247.0585 455598.7174 8.6948 7.1141 SMD 1023500 -14.7611 -9.68414 -4.41322 0 0 -154.168 PRESSURE: 1023500 -11289.1 -217.484 30.0383 -217.484 -10985.6 77.9118 45.2073 75.8141 -12752.8 GPRESSURE: 1023500 983.665 -4.55265 -17.4552 -99.8878 1253.59 68.563 23.614 165.786 -635.186 PRESSAVG: 1023500 546.358 -13.9003 53.2877 -13.9003 635.144 123.968 69.832 125.123 -1174.03 GPRESSAVG: 1023500 546.506 -17.186 57.7428 -11.8967 630.929 111.548 62.0499 116.772 -1173.74 ENERGY: 1023500 6319.6558 12153.3403 5046.3366 260.1605 -113508.7689 1505.1756 0.9423 0.0000 35131.0884 -53092.0693 307.7967 -88223.1578 -52907.0615 309.0180 -11675.8473 534.0242 455519.4268 2.4899 1.2312 SMD 1023600 -14.8144 -9.57403 -5.26133 0 -0 140.114 PRESSURE: 1023600 -11570.7 188.801 95.708 188.801 -11619.7 -458.983 110.975 -463.038 -12706.7 GPRESSURE: 1023600 644.107 157.419 -87.4467 61.8711 790.407 62.2779 212.128 -41.7158 -598.35 PRESSAVG: 1023600 553.87 -27.9585 132.452 -27.9585 571.179 -16.0493 146.872 -18.9124 -1117.17 GPRESSAVG: 1023600 551.793 -31.6883 135.791 -29.9807 569.097 -2.89192 152.807 -27.4428 -1117.14 ENERGY: 1023600 6354.9448 12184.7321 5040.4117 248.1067 -113722.1202 1501.8385 1.3434 0.0000 35353.0546 -53037.6884 309.7415 -88390.7430 -52852.0414 308.2959 -11965.7141 278.7212 455287.9130 2.6249 1.2491 SMD 1023700 -14.7754 -9.87955 -5.46752 0 -0 211.398 PRESSURE: 1023700 -11673.5 99.2801 -51.0586 99.2801 -12286.4 -418.559 -44.8916 -422.162 -13586.8 GPRESSURE: 1023700 551.918 67.2699 -61.6662 106.935 -36.2957 -89.1395 167.399 -49.8381 -1599.87 PRESSAVG: 1023700 696.889 -78.0134 68.4129 -78.0134 507.282 -119.256 79.5605 -123.322 -1103.49 GPRESSAVG: 1023700 689.36 -79.6116 73.9562 -77.2267 506.616 -113.316 74.2397 -114.269 -1097.06 ENERGY: 1023700 6419.1445 12151.5764 5013.5034 247.9739 -113044.9925 1083.0450 0.5574 0.0000 35172.0818 -52957.1101 308.1559 -88129.1919 -52771.3065 309.4157 -12515.5716 -361.4159 457241.6852 33.5605 32.9718 SMD 1023800 -14.803 -9.43522 -4.94106 0 -0 28.1605 PRESSURE: 1023800 -11241 -213.303 -231.356 -213.303 -11436.3 46.1735 -227.334 56.24 -13848.4 GPRESSURE: 1023800 728.239 -237.681 -206.551 -376.401 524.941 103.144 59.639 42.2087 -1642.6 PRESSAVG: 1023800 796.477 -10.9964 18.2802 -10.9964 531.757 -40.3404 19.3798 -38.1602 -1315.32 GPRESSAVG: 1023800 799.018 -6.39686 13.1931 -1.97776 526.668 -55.7947 23.8026 -40.404 -1320.82 ENERGY: 1023800 6318.7672 12266.5197 5048.9625 253.7429 -113115.9898 1184.3248 0.9067 0.0000 35096.1300 -52946.6360 307.4905 -88042.7660 -52764.2199 308.5432 -12175.2018 -129.8053 456807.5364 4.3047 1.6230 SMD 1023900 -15.3248 -9.27259 -4.56379 0 0 -103.251 PRESSURE: 1023900 -10957.3 170.647 -93.77 170.647 -10915.8 -79.5369 -92.9802 -59.6298 -13156.1 GPRESSURE: 1023900 833.233 -3.36164 -11.0009 27.3269 1033.65 31.6548 100.775 12.1271 -875.331 PRESSAVG: 1023900 823.282 -97.4404 173.608 -97.4404 565.158 -15.7017 176.907 -1.52529 -1428.62 GPRESSAVG: 1023900 830.745 -111.27 166.416 -98.8912 571.316 -19.5676 174.792 -1.98439 -1431.05 ENERGY: 1023900 6294.6678 12233.3832 5084.8121 247.3206 -113230.9912 1290.6610 2.0159 0.0000 35036.0613 -53042.0692 306.9642 -88078.1305 -52853.0469 308.5341 -11676.3864 330.5162 456356.4328 -13.3915 -9.6646 SMD 1024000 -14.9811 -9.33182 -4.47559 0 0 -134.238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1024000 -11493.2 -0.912732 342.338 -0.912732 -11232.8 -87.9056 350.144 -71.5051 -13317.9 GPRESSURE: 1024000 466.602 -42.7005 191.602 -59.1277 732.951 -137.573 368.016 44.7548 -1113.51 PRESSAVG: 1024000 738.838 61.7737 94.705 61.7737 640.024 -16.6057 97.869 2.53761 -1314.05 GPRESSAVG: 1024000 740.62 70.8636 104.954 58.2302 645.938 -20.9938 85.2088 6.46888 -1312.14 TIMING: 1024000 CPU: 23372.7, 0.0228566/step Wall: 23372.7, 0.0228566/step, 31.5929 hours remaining, 176.097656 MB of memory 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 6373.5414 12190.6408 4994.4263 264.0375 -113281.4225 1224.9073 0.9337 0.0000 35317.5672 -52915.3683 309.4306 -88232.9355 -52732.3456 309.0547 -12014.6339 28.6809 455881.3611 21.6052 24.8074 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 -14.6959 -8.91428 -5.15398 0 -0 101.085 PRESSURE: 1024100 -11256.6 182.587 212.938 182.587 -11385.4 -573.604 218.713 -562.183 -13108.9 GPRESSURE: 1024100 1185.71 143.493 63.0321 117.675 860.645 -314.334 -55.7463 -240.192 -1028.8 PRESSAVG: 1024100 644.603 27.9647 70.0322 27.9647 651.091 2.40656 77.795 15.9459 -1342.24 GPRESSAVG: 1024100 639.099 33.3444 62.6477 33.7127 659.98 12.6223 77.6821 5.9667 -1339.07 ENERGY: 1024100 6352.6512 12163.4677 5101.1209 247.6430 -113523.5002 1369.8746 0.9264 0.0000 35368.5455 -52919.2709 309.8772 -88287.8164 -52733.6047 309.7348 -11916.9571 339.1837 455025.0213 -15.5139 -13.3301 SMD 1024200 -14.5795 -9.2953 -5.67441 0 -0 281.533 PRESSURE: 1024200 -11790.3 -254.792 -83.007 -254.792 -12085.1 60.2697 -84.4709 71.9692 -12846.4 GPRESSURE: 1024200 461.226 -32.0144 -287.404 -130.237 465.909 68.5691 -181.069 114.207 -906.113 PRESSAVG: 1024200 617.784 -45.7353 21.0605 -45.7353 679.36 18.7859 22.8718 28.152 -1206.91 GPRESSAVG: 1024200 623.037 -44.983 16.2545 -39.1038 668.505 18.2901 25.3934 40.4691 -1208.64 ENERGY: 1024200 6516.3969 12230.0820 5088.1073 240.8093 -113352.1037 1147.6683 1.0003 0.0000 35213.4370 -52914.6027 308.5182 -88128.0397 -52733.9360 309.0301 -12240.5785 7.0073 455782.3659 30.0777 27.6353 LDB: ============= START OF LOAD BALANCING ============== 23386 LDB: ============== END OF LOAD BALANCING =============== 23386 SMD 1024300 -14.9147 -9.20834 -5.17222 0 -0 106.726 PRESSURE: 1024300 -11417.6 -465.064 -28.6347 -465.064 -11640.2 -74.1538 -21.8507 -59.5318 -13585.8 GPRESSURE: 1024300 785.744 -296.442 -13.0231 -421.139 833.425 -192.259 -147.997 -141.213 -1341.05 PRESSAVG: 1024300 693.289 -120.072 -45.5018 -120.072 657.403 -114.257 -42.7132 -102.122 -1333.95 GPRESSAVG: 1024300 691.77 -130.867 -40.5143 -123.256 648.469 -109.864 -35.1805 -104.097 -1336.42 ENERGY: 1024300 6410.2420 12173.1214 5084.7668 247.9649 -113455.5065 1285.4985 1.6610 0.0000 35347.9908 -52904.2610 309.6971 -88252.2518 -52718.4097 309.2337 -12214.5575 92.7068 455814.6983 5.5822 1.2731 LDB: ============= START OF LOAD BALANCING ============== 23388.3 LDB: TIME 23388.3 LOAD: AVG 1.56528 MAX 1.60958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28561 LDB: TIME 23388.3 LOAD: AVG 1.56528 MAX 1.60958 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28561 LDB: ============== END OF LOAD BALANCING =============== 23388.3 SMD 1024400 -14.9795 -9.27358 -3.90463 0 0 -333.974 PRESSURE: 1024400 -11144 80.3179 575 80.3179 -11473.3 353.262 582.206 358.426 -13319.5 GPRESSURE: 1024400 835.525 182.131 247.244 122.866 677.064 254.632 338.652 63.653 -1107.08 PRESSAVG: 1024400 582.919 -23.4895 44.7542 -23.4895 670.599 78.5837 50.7482 87.9587 -1265.97 GPRESSAVG: 1024400 581.14 -18.5485 50.3512 -31.3622 671.301 82.7574 42.2706 75.3471 -1263.7 ENERGY: 1024400 6329.8289 12371.3187 5075.5040 250.9639 -113391.3894 1236.1413 0.6931 0.0000 35162.9899 -52963.9496 308.0762 -88126.9395 -52776.3692 309.8538 -11978.9409 135.1710 456920.4167 -4.1495 -3.7533 SMD 1024500 -14.8175 -8.90729 -3.48915 0 0 -478.659 PRESSURE: 1024500 -11519.4 -363.428 183.683 -363.428 -11451.9 100.641 193.278 100.106 -13224.2 GPRESSURE: 1024500 506.065 -195.845 78.2664 -391.148 626.323 -30.2748 191.863 -58.8856 -1196.99 PRESSAVG: 1024500 586.94 -38.8468 75.4234 -38.8468 567.402 15.1955 84.6777 16.3 -1164.27 GPRESSAVG: 1024500 587.238 -40.1713 66.9901 -45.1485 569.889 13.4845 90.4593 34.0197 -1164.5 ENERGY: 1024500 6307.0344 12190.3944 5052.7943 241.9686 -113330.2023 1221.0095 1.0657 0.0000 35303.5816 -53012.3537 309.3080 -88315.9353 -52827.3001 308.6292 -12065.1584 -21.5355 456772.6132 -3.3098 -2.4585 SMD 1024600 -14.868 -9.20539 -3.99474 0 0 -303.367 PRESSURE: 1024600 -11594.6 -267.163 77.4096 -267.163 -11789 240.833 86.7359 242.472 -13227.3 GPRESSURE: 1024600 508.595 -109.21 -45.3161 -82.7962 673.628 10.7055 134.42 77.942 -1155.3 PRESSAVG: 1024600 569.14 -3.46008 1.03661 -3.46008 587.363 -23.1524 10.6321 -22.4235 -1139.34 GPRESSAVG: 1024600 576.319 -1.58074 3.8344 -5.29364 579.3 -16.7315 18.1254 -32.826 -1137.21 ENERGY: 1024600 6218.0759 12277.9945 5031.7434 241.5103 -113159.6170 1065.0528 0.6593 0.0000 35305.6081 -53018.9728 309.3258 -88324.5809 -52828.0725 308.9325 -12203.6250 8.9731 456069.7502 5.7195 6.1348 SMD 1024700 -14.6018 -9.14549 -4.93179 0 -0 21.8127 PRESSURE: 1024700 -11323.3 -136.375 72.1286 -136.375 -11278.3 61.1835 77.4894 68.9821 -13390.5 GPRESSURE: 1024700 755.489 -40.256 -33.8314 0.853349 943.467 2.99777 -13.0176 108.327 -1202.86 PRESSAVG: 1024700 693.23 -19.6834 91.7403 -19.6834 531.053 4.6329 97.8184 7.84828 -1234.6 GPRESSAVG: 1024700 692.038 -20.156 99.6294 -5.7589 528.495 -6.16672 84.0938 3.30732 -1234.52 ENERGY: 1024700 6299.9622 12245.7947 5067.5570 243.5493 -113132.0983 1125.5247 0.7745 0.0000 35165.0594 -52983.8765 308.0944 -88148.9359 -52796.6460 308.4128 -11997.3934 165.3660 455874.0812 -3.4376 -4.6628 SMD 1024800 -14.7702 -9.70064 -5.38639 0 -0 179.39 PRESSURE: 1024800 -11357.8 -99.8581 -164.807 -99.8581 -11755.5 -34.0489 -171.229 -30.4886 -13683.2 GPRESSURE: 1024800 730.589 38.9591 -56.4739 10.0077 297.582 -182.224 -48.5273 -60.4755 -1355.56 PRESSAVG: 1024800 663.809 -27.2129 -2.45971 -27.2129 497.813 47.8605 -0.386911 52.8941 -1186.36 GPRESSAVG: 1024800 655.021 -25.3728 -1.5748 -36.9871 510.105 46.2429 15.6179 56.5463 -1189.76 ENERGY: 1024800 6360.7312 12152.9819 5057.8959 242.2858 -113388.8765 1274.2212 1.1047 0.0000 35172.6456 -53127.0103 308.1608 -88299.6559 -52943.9210 308.5923 -12265.4975 -109.1301 455739.0448 -8.2444 -8.2101 SMD 1024900 -14.5847 -8.81488 -5.09626 0 -0 78.2548 PRESSURE: 1024900 -11644.5 45.0146 193.712 45.0146 -11520.2 46.8728 205.183 59.6698 -13622.4 GPRESSURE: 1024900 498.539 -108.484 207.338 8.89278 809.476 5.17947 93.1118 159.019 -1181.82 PRESSAVG: 1024900 712.742 -5.87538 119.537 -5.87538 529.117 22.2384 120.164 31.9236 -1185.85 GPRESSAVG: 1024900 716.803 -10.7568 113.928 4.76347 532.31 21.5656 102.997 33.4316 -1187.85 ENERGY: 1024900 6463.8397 12174.0148 5098.1666 262.5711 -113330.1941 1251.8915 2.7380 0.0000 35051.3521 -53025.6203 307.0981 -88076.9724 -52846.1330 307.9249 -12262.3657 42.0655 455550.5151 18.6697 20.4204 SMD 1025000 -14.8034 -9.29151 -4.43734 0 0 -150.999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1025000 -11206.3 102.199 -208.873 102.199 -11722.3 -65.3691 -199.419 -52.8855 -13152.8 GPRESSURE: 1025000 940.823 -46.0213 -10.8331 44.3474 890.296 -80.1313 -32.9859 181.643 -932.721 PRESSAVG: 1025000 768.673 33.1847 -22.3021 33.1847 541.695 -3.88504 -10.903 9.02783 -1313.43 GPRESSAVG: 1025000 771.83 31.0228 -20.7448 28.3799 540.166 -5.61694 0.45124 5.11687 -1310.59 TIMING: 1025000 CPU: 23395.7, 0.0230199/step Wall: 23395.7, 0.0230199/step, 31.8122 hours remaining, 176.097656 MB of memory 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 6387.0746 12231.3138 5104.5721 251.9305 -113630.4399 1329.7904 1.8299 0.0000 35285.4831 -53038.4456 309.1495 -88323.9287 -52860.6632 308.9940 -12027.1324 299.4659 454606.8116 -1.0200 0.4683 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 -14.3488 -9.04351 -3.98682 0 0 -307.856 PRESSURE: 1025100 -11713.9 384.091 200.913 384.091 -12205.6 -795.145 206.854 -793.838 -13406.8 GPRESSURE: 1025100 318.621 264.815 134.987 125.971 222.726 -519.65 204.44 -310.373 -1565.55 PRESSAVG: 1025100 691.026 114.841 59.2813 114.841 580.899 -46.1999 67.9187 -38.7152 -1306.01 GPRESSAVG: 1025100 692.813 109.152 65.0924 123.502 570.875 -34.23 62.3146 -34.5678 -1306.26 ENERGY: 1025100 6318.1869 12136.7527 5081.6800 256.6035 -113012.4556 765.7901 0.7112 0.0000 35391.8466 -53060.8847 310.0813 -88452.7313 -52867.6454 309.0418 -12442.1106 -341.4023 456036.2722 -11.3602 -14.1901 SMD 1025200 -14.0514 -8.72422 -4.50212 0 0 -129.191 PRESSURE: 1025200 -11843.9 363.236 231.973 363.236 -11318 -98.0358 235.89 -101.037 -13268.9 GPRESSURE: 1025200 598.776 304.474 312.702 243.622 870.006 4.94058 62.3589 29.5408 -1202.59 PRESSAVG: 1025200 731.317 148.244 72.773 148.244 614.495 -129.173 77.4848 -128.833 -1330.15 GPRESSAVG: 1025200 729.173 156.514 64.2592 138.744 614.793 -129.425 77.1447 -128.294 -1331.81 ENERGY: 1025200 6328.1322 12252.7850 5068.1666 247.1146 -113393.7349 1214.0849 0.7046 0.0000 35198.7223 -53084.0246 308.3893 -88282.7470 -52896.6657 308.6878 -12143.6196 88.7293 455519.9021 5.2213 4.0524 SMD 1025300 -14.2497 -8.71811 -5.67859 0 -0 279.164 PRESSURE: 1025300 -12299.9 95.8399 -24.6577 95.8399 -12204 85.3002 -24.6275 89.2393 -13880.7 GPRESSURE: 1025300 311.145 96.5517 131.532 23.3976 288.508 -78.8818 223.98 -153.848 -1577.9 PRESSAVG: 1025300 684.827 199.464 203.076 199.464 545.175 -82.6427 207.196 -81.6868 -1234.7 GPRESSAVG: 1025300 679.475 201.579 206.253 198.857 556.949 -93.0341 203.938 -88.6852 -1236.18 ENERGY: 1025300 6369.3190 12227.0490 5077.6867 240.4807 -113517.0792 1259.2299 0.2982 0.0000 35277.4426 -53065.5731 309.0790 -88343.0158 -52885.0024 309.2729 -12794.8689 -326.0805 456324.3088 -1.5658 0.0801 SMD 1025400 -14.4176 -8.46234 -5.64552 0 -0 267.329 PRESSURE: 1025400 -11396 2.83235 -289.69 2.83235 -11541.5 -70.2228 -288.384 -64.4498 -13075.5 GPRESSURE: 1025400 809.12 102.952 41.497 189.054 1012.56 -194.247 -124.948 -1.28546 -896.636 PRESSAVG: 1025400 669.48 144.319 117.051 144.319 557.006 -116.412 117.819 -108.036 -1226.38 GPRESSAVG: 1025400 669.561 149.078 113.501 144.872 552.16 -116.479 124.632 -104.374 -1229.67 ENERGY: 1025400 6340.1969 12224.8376 5065.7232 265.5614 -113116.1307 1138.8306 0.9491 0.0000 35042.8205 -53037.2114 307.0234 -88080.0320 -52851.7105 308.3418 -12004.3447 308.3496 456080.4508 0.0355 -2.6490 SMD 1025500 -14.5169 -9.0943 -4.97786 0 -0 35.0387 PRESSURE: 1025500 -11134.1 127.813 -187.294 127.813 -11439.3 -248.777 -182.344 -247.262 -13290 GPRESSURE: 1025500 881.429 71.9105 79.8544 42.188 752.696 39.534 -178.049 -38.8345 -1310.35 PRESSAVG: 1025500 586.555 85.1423 66.826 85.1423 568.226 -86.1386 71.6111 -81.7208 -1239.16 GPRESSAVG: 1025500 580.957 75.9537 79.2378 89.0913 566.59 -79.9193 67.9698 -87.6251 -1244.14 ENERGY: 1025500 6276.9996 12245.0219 5051.1923 240.4200 -113206.5158 1291.3905 1.7121 0.0000 35016.1759 -53083.6036 306.7900 -88099.7795 -52903.1812 307.6914 -11954.4618 107.9247 456232.6613 -28.1264 -32.1985 SMD 1025600 -14.2831 -9.93549 -4.31599 0 0 -195.241 PRESSURE: 1025600 -11320.2 220.975 113.331 220.975 -11424.4 224.419 114.425 220.979 -13107.7 GPRESSURE: 1025600 611.796 192.449 28.9553 220.913 777.848 64.0243 157.452 61.6363 -1280.7 PRESSAVG: 1025600 634.045 108.66 89.8226 108.66 629.268 -78.977 92.4427 -80.7646 -1204.86 GPRESSAVG: 1025600 637.027 105.638 79.5074 99.9485 630.851 -86.2855 98.1255 -79.8388 -1198.14 ENERGY: 1025600 6327.8366 12243.6602 5144.3525 238.4860 -113376.5012 1161.0506 1.7105 0.0000 35197.3085 -53062.0963 308.3769 -88259.4049 -52874.7042 308.1812 -11950.7514 36.3130 455979.5432 19.4859 23.2474 SMD 1025700 -14.4137 -9.99051 -4.00232 0 0 -304.555 PRESSURE: 1025700 -11451.9 21.9876 286.013 21.9876 -11743.1 -133.678 293.904 -137.343 -13139.9 GPRESSURE: 1025700 777.222 61.4698 135.879 141.298 295.48 5.79223 76.9224 -79.6776 -1233.78 PRESSAVG: 1025700 699.952 67.2628 249.817 67.2628 467.602 -76.0185 254.996 -79.0364 -1190.57 GPRESSAVG: 1025700 703.771 66.3043 241.873 80.7761 466.736 -67.374 247.481 -79.7233 -1191.08 ENERGY: 1025700 6336.0506 12177.6136 5059.0029 226.6523 -113001.8475 1090.0498 1.7586 0.0000 35133.3472 -52977.3725 307.8165 -88110.7197 -52797.3353 308.5453 -12111.6585 -53.6926 457013.7154 -7.6725 -6.8578 SMD 1025800 -14.3565 -9.60603 -4.60541 0 0 -95.3909 PRESSURE: 1025800 -11385.6 -145.434 171.344 -145.434 -11456.4 -45.0197 171.06 -52.6006 -13571.6 GPRESSURE: 1025800 686.526 35.517 141.139 -63.1012 648.97 37.1206 218.178 68.6769 -1553.62 PRESSAVG: 1025800 771.039 85.9576 181.55 85.9576 455.862 -49.0147 185.048 -55.8721 -1186.57 GPRESSAVG: 1025800 767.703 95.8828 196.343 74.2544 456.443 -53.6305 184.485 -52.6778 -1180.9 ENERGY: 1025800 6369.6389 12237.3635 5081.2126 247.4902 -112997.2374 1058.2226 1.3491 0.0000 34997.5044 -53004.4560 306.6264 -88001.9604 -52820.2358 308.5794 -12137.8416 -72.7083 456066.8418 13.4437 14.4168 SMD 1025900 -13.9858 -9.49799 -4.96784 0 -0 30.1678 PRESSURE: 1025900 -11442.3 282.757 574.66 282.757 -11203.7 -20.7851 565.924 -34.347 -13646.6 GPRESSURE: 1025900 824.952 459.555 521.383 208.507 970.183 -186.587 323.948 18.4132 -1419.9 PRESSAVG: 1025900 747.808 121.583 169.004 121.583 580.512 24.0882 164.527 14.1275 -1429.97 GPRESSAVG: 1025900 751.654 114.313 164.271 122.915 581.719 16.02 174.644 20.5828 -1428.05 ENERGY: 1025900 6383.5400 12152.2300 5087.4703 233.9361 -113549.3832 1398.4226 1.5147 0.0000 35261.6498 -53030.6196 308.9406 -88292.2694 -52844.7231 308.3263 -12097.5278 125.0790 456160.7894 -33.8817 -31.5597 SMD 1026000 -14.122 -9.09598 -4.92167 0 -0 13.7828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1026000 -11840.8 280.74 481.993 280.74 -11437.7 -146.395 478.142 -159.057 -13446.5 GPRESSURE: 1026000 500.05 245.915 210.229 308.971 776.674 -137.762 341.155 -75.7564 -1356.77 PRESSAVG: 1026000 795.5 154.878 115.114 154.878 669.438 -94.226 111.101 -107.401 -1393.51 GPRESSAVG: 1026000 789.349 157.508 116.03 159.907 669.257 -85.3371 101.252 -111.031 -1388.74 TIMING: 1026000 CPU: 23418.6, 0.0228797/step Wall: 23418.6, 0.0228797/step, 31.6121 hours remaining, 176.097656 MB of memory 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 6397.4195 12055.9085 5163.8878 271.4446 -113356.1638 1361.5204 2.1561 0.0000 35068.0446 -53035.7822 307.2444 -88103.8268 -52850.7422 308.7421 -12241.6726 -26.6811 456034.7220 23.8089 23.2901 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 -14.7343 -9.29584 -4.7716 0 0 -38.6997 PRESSURE: 1026100 -11075.6 51.972 285.692 51.972 -11470 52.2797 281.33 45.6062 -13118.7 GPRESSURE: 1026100 1129.77 307.577 191.395 57.0793 801.415 156.935 159.824 118.743 -1004.28 PRESSAVG: 1026100 648.461 95.7895 161.806 95.7895 658.342 -64.3824 155.754 -72.6806 -1239.85 GPRESSAVG: 1026100 657.471 102.162 158.272 97.8366 658.773 -72.7911 154.706 -69.8368 -1258.7 ENERGY: 1026100 6350.7064 12149.2504 5049.7989 240.4844 -113499.1716 1361.9740 2.4020 0.0000 35330.1801 -53014.3754 309.5411 -88344.5554 -52829.3972 308.5189 -11888.0730 308.9674 456099.7206 22.3181 19.1824 SMD 1026200 -15.1523 -9.45474 -4.33554 0 0 -190.532 PRESSURE: 1026200 -11510.2 83.7206 312.585 83.7206 -11280.4 162.182 314.671 160.325 -13227.7 GPRESSURE: 1026200 543.693 38.0517 140.41 13.2183 672.795 78.8212 91.9961 104.079 -1191.12 PRESSAVG: 1026200 608.296 171.246 227.576 171.246 617.837 7.83893 225.653 2.11827 -1173.89 GPRESSAVG: 1026200 608.427 167.821 230.799 162.898 615.235 16.1148 222.504 0.0704832 -1169.64 ENERGY: 1026200 6368.0427 12157.5803 5056.8554 253.4442 -113227.0165 1212.2148 2.0491 0.0000 35143.5961 -53033.2338 307.9063 -88176.8300 -52849.8658 309.2677 -12006.0835 8.4552 456923.9715 17.4157 18.0085 SMD 1026300 -14.8303 -9.50464 -4.20103 0 0 -237.609 PRESSURE: 1026300 -11333.3 152.181 377.424 152.181 -10867 -104.236 374.023 -110.526 -12877.6 GPRESSURE: 1026300 548.741 -19.3311 256.377 110.776 940.609 -133.373 154.307 -120.936 -853.983 PRESSAVG: 1026300 563.733 -35.3602 181.876 -35.3602 672.744 -25.3306 180.837 -28.0609 -1243.96 GPRESSAVG: 1026300 560.914 -24.097 173.918 -40.9426 673.566 -24.7093 176.482 -37.694 -1241.81 ENERGY: 1026300 6286.5624 12203.0523 5057.8243 245.5243 -113135.5932 1085.2055 2.3847 0.0000 35316.2042 -52938.8355 309.4186 -88255.0396 -52749.0454 308.8059 -11692.6493 211.7892 457155.4038 -2.4949 -2.4443 SMD 1026400 -14.7877 -9.27504 -4.53511 0 0 -121.899 PRESSURE: 1026400 -11351.5 261.048 213.584 261.048 -11498.3 -123.335 208.786 -122.055 -13869.5 GPRESSURE: 1026400 552.973 95.5803 68.486 285.051 736.156 -145.325 217.828 -61.4818 -1485.78 PRESSAVG: 1026400 568.107 36.5327 124.783 36.5327 687.858 -87.1147 119.669 -88.4999 -1283.69 GPRESSAVG: 1026400 570.605 22.21 125.176 46.7708 685.152 -89.8905 129.705 -72.8853 -1279.81 ENERGY: 1026400 6348.2412 12112.4986 5069.2673 239.3307 -113330.6142 1233.5745 2.0724 0.0000 35411.5370 -52914.0926 310.2539 -88325.6296 -52723.7683 308.6569 -12239.7663 -65.5502 456943.8805 -9.2430 -8.0167 SMD 1026500 -14.5545 -8.97447 -5.11103 0 -0 77.8264 PRESSURE: 1026500 -11124.7 -166.281 206.005 -166.281 -12007.3 -242.986 205.957 -239.423 -13217.1 GPRESSURE: 1026500 845.252 -26.6145 136.605 -27.3726 405.036 -140.763 103.105 -202.349 -1314.13 PRESSAVG: 1026500 636.808 15.2686 153.727 15.2686 663.569 -54.6708 152.608 -49.2207 -1241.2 GPRESSAVG: 1026500 648.743 21.1598 160.106 1.49182 661.1 -51.4819 157.978 -53.3627 -1243.37 ENERGY: 1026500 6350.5825 12224.3662 5057.3303 237.2826 -113107.7376 1183.4024 3.3413 0.0000 35118.3065 -52933.1258 307.6848 -88051.4323 -52743.6623 309.2005 -12116.3860 -21.2807 456961.9575 19.7259 22.1578 SMD 1026600 -14.1962 -9.0154 -5.27557 0 -0 134.64 PRESSURE: 1026600 -10797.5 140.32 -17.7319 140.32 -11363.3 -337.555 -20.8543 -333.29 -13349.2 GPRESSURE: 1026600 1010.09 -150.041 -55.6237 25.6134 875.244 -221.132 -25.2115 -344.647 -940.878 PRESSAVG: 1026600 592.527 -44.4213 156.915 -44.4213 599.289 -120.567 153.829 -117.393 -1159.43 GPRESSAVG: 1026600 579.885 -58.1677 150.404 -32.1729 602.894 -126.265 152.032 -121.519 -1158.66 ENERGY: 1026600 6349.9208 12282.2249 5059.2301 241.3531 -113518.6190 1456.2593 2.4494 0.0000 35157.4246 -52969.7568 308.0275 -88127.1814 -52786.1969 308.7625 -11836.6801 314.8174 456454.4378 10.7953 8.0387 SMD 1026700 -14.4114 -8.96698 -4.91987 0 -0 10.7256 PRESSURE: 1026700 -11581.8 46.4693 158.286 46.4693 -11307.5 -81.5837 161.66 -77.6792 -13811.6 GPRESSURE: 1026700 427.656 264.337 234.067 146.436 724.496 140.705 155.88 167.333 -1306.43 PRESSAVG: 1026700 580.329 10.9121 124.499 10.9121 768.559 -99.7747 122.8 -98.3997 -1362.61 GPRESSAVG: 1026700 582.649 23.1839 116.228 19.3096 773.135 -94.3929 114.046 -98.2893 -1357.51 ENERGY: 1026700 6346.5113 12158.6768 5018.0234 243.3849 -113089.3233 1073.4031 1.7132 0.0000 35241.8430 -53005.7677 308.7671 -88247.6106 -52823.0045 308.2335 -12233.6329 -51.4257 456258.0671 -4.5726 -0.5748 SMD 1026800 -14.7503 -8.82225 -4.44616 0 0 -154.189 PRESSURE: 1026800 -12548.1 -271.662 366.697 -271.662 -11729.4 66.6347 373.266 79.4943 -13388.8 GPRESSURE: 1026800 8.24201 -192.917 277.273 -115.162 351.837 195.762 265.909 -30.0743 -1368.57 PRESSAVG: 1026800 541.225 -1.40277 97.0745 -1.40277 744.283 -9.07731 101.826 -2.30429 -1280.3 GPRESSAVG: 1026800 553.531 6.34048 115.178 -2.28515 739.688 -12.6849 105.848 5.62427 -1292.46 ENERGY: 1026800 6442.2114 12287.4746 5057.9944 248.3609 -113170.0465 1047.4783 1.2699 0.0000 35101.4588 -52983.7982 307.5372 -88085.2570 -52799.8691 308.6935 -12555.4069 -336.1648 456558.7645 1.7347 0.2520 SMD 1026900 -14.7091 -9.01796 -3.94033 0 0 -330.259 PRESSURE: 1026900 -11789.9 500.801 -90.5582 500.801 -11808.8 -45.9139 -86.9174 -44.6531 -13862.6 GPRESSURE: 1026900 570.672 384.027 -275.468 385.107 550.225 -81.9948 -329.662 -91.2485 -1513.51 PRESSAVG: 1026900 499.702 36.2111 202.515 36.2111 666.93 -11.5645 207.619 -3.70068 -1257.76 GPRESSAVG: 1026900 487.235 32.698 193.153 38.5623 667.106 -14.6776 213.333 -15.7773 -1254.48 ENERGY: 1026900 6418.5629 12209.3289 4979.1465 246.9276 -113299.2465 1214.7456 0.5236 0.0000 35202.5725 -53027.4390 308.4230 -88230.0115 -52841.3477 308.9806 -12487.1219 -130.8709 457197.9694 -30.3754 -33.3781 SMD 1027000 -14.8063 -9.42669 -4.52552 0 0 -127.313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1027000 -12036.5 128.459 332.034 128.459 -11790.7 -335.571 339.331 -327.849 -13745.6 GPRESSURE: 1027000 370.897 101.648 171.406 319.259 567.656 -261.609 291.564 -213.648 -1639.4 PRESSAVG: 1027000 546.233 14.4444 60.4742 14.4444 720.661 91.5784 65.7795 97.0214 -1271.44 GPRESSAVG: 1027000 544.895 10.2932 61.3172 2.26905 724.23 88.7553 63.6831 106.654 -1273.24 TIMING: 1027000 CPU: 23441.4, 0.0228198/step Wall: 23441.4, 0.0228198/step, 31.5231 hours remaining, 176.097656 MB of memory 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 6416.2533 12223.1747 4983.4601 237.5343 -113267.1971 1194.0300 0.5213 0.0000 35202.1961 -53010.0272 308.4197 -88212.2233 -52828.0091 308.9080 -12524.2796 -233.6142 456277.3579 -1.5166 -1.3709 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 -14.303 -9.17328 -5.03608 0 -0 49.7061 PRESSURE: 1027100 -11167.9 -286.813 293.502 -286.813 -10827.5 -338.146 298.47 -327.022 -13228.3 GPRESSURE: 1027100 992.844 -145.083 237.65 -170.216 1280.23 -268.384 269.436 -200.074 -1147.74 PRESSAVG: 1027100 642.491 112.523 130.738 112.523 667.865 -28.6126 139.313 -20.9641 -1290.99 GPRESSAVG: 1027100 634.58 117.831 133.922 115.75 664.634 -21.4294 132.659 -28.0949 -1287.53 ENERGY: 1027100 6346.7733 12139.8480 4991.9707 251.6346 -113339.7824 1323.3551 0.9754 0.0000 35181.0100 -53104.2153 308.2341 -88285.2253 -52921.2547 308.7276 -11741.2335 375.1096 455327.0845 6.4566 3.8948 SMD 1027200 -14.5366 -9.13075 -4.81198 0 0 -28.4919 PRESSURE: 1027200 -11263.5 -39.9222 437.355 -39.9222 -11789.4 -336.077 442.744 -331.953 -13417.7 GPRESSURE: 1027200 705.114 229.854 534.032 213.747 277.834 -341.271 275.31 -247.664 -1280.38 PRESSAVG: 1027200 451.018 8.68478 50.8405 8.68478 634.298 -34.1767 56.1638 -26.9431 -1138.58 GPRESSAVG: 1027200 459.38 6.76655 55.8289 10.0905 628.989 -32.8884 51.6037 -29.7472 -1137.12 ENERGY: 1027200 6402.6001 12241.5007 5034.9427 239.5408 -113156.7414 961.4781 1.7247 0.0000 35172.8417 -53102.1126 308.1626 -88274.9543 -52915.0390 308.5621 -12156.8674 -99.1450 456791.0521 -17.7541 -16.2504 SMD 1027300 -14.6285 -9.04949 -4.26425 0 0 -219.118 PRESSURE: 1027300 -11831.4 -271.69 296.621 -271.69 -11277.8 -195.338 306.533 -191.946 -13752.8 GPRESSURE: 1027300 279.969 -203.244 283.513 91.8244 571.072 -221.853 44.5745 -189.246 -1467.56 PRESSAVG: 1027300 514.603 -11.4969 103.786 -11.4969 626.762 -55.9053 112.768 -52.0806 -1127.88 GPRESSAVG: 1027300 523.309 -17.1145 106.328 -1.83058 622.1 -45.6547 112.065 -50.6813 -1125.52 ENERGY: 1027300 6476.7452 12282.0347 4997.0053 253.4126 -113134.0589 1046.3438 2.3693 0.0000 35043.0077 -53033.1403 307.0250 -88076.1480 -52848.0928 308.2318 -12287.3355 -205.5045 456835.5715 4.4950 6.6294 SMD 1027400 -14.5234 -9.19744 -4.10779 0 0 -273.819 PRESSURE: 1027400 -11292.2 -237.774 95.0686 -237.774 -11217.3 -386.899 97.9481 -390.593 -13393.8 GPRESSURE: 1027400 685.904 -232.914 145.509 -325.16 702.98 -96.3893 124.353 -76.6847 -1254.03 PRESSAVG: 1027400 598.113 9.27327 78.9741 9.27327 720.239 -18.3728 86.0411 -20.4679 -1351.39 GPRESSAVG: 1027400 594.006 12.8168 76.4617 4.10544 727.693 -34.7068 85.8881 -15.9974 -1351.38 ENERGY: 1027400 6418.9318 12320.1949 5005.2425 244.0955 -113445.0819 1261.5107 2.7222 0.0000 35044.8922 -53147.4920 307.0416 -88192.3842 -52961.3322 307.7654 -11967.7644 44.9503 456123.7008 -11.0146 -9.8945 SMD 1027500 -14.8078 -9.11018 -4.3601 0 0 -186.516 PRESSURE: 1027500 -11566.7 -178.676 193.01 -178.676 -11296.6 -441.455 192.006 -439.281 -12905.4 GPRESSURE: 1027500 832.829 -252.673 394.188 -169.586 932.141 -86.4638 312.458 -190.1 -819.842 PRESSAVG: 1027500 622.894 20.5886 112.889 20.5886 626.84 -71.754 111.51 -75.9588 -1309.58 GPRESSAVG: 1027500 618.264 9.69844 110.248 12.8952 634.067 -67.0084 115.454 -79.7103 -1314.21 ENERGY: 1027500 6330.3052 12137.7461 5026.3417 247.8479 -113622.7060 1422.4572 2.1898 0.0000 35162.5993 -53293.2188 308.0728 -88455.8181 -53109.8660 308.4795 -11922.8776 315.0426 455254.1550 -19.9490 -20.6268 SMD 1027600 -14.6864 -9.69535 -4.6565 0 0 -83.8951 PRESSURE: 1027600 -12050 -41.0851 136.807 -41.0851 -12126.1 -210.741 139.641 -199.35 -13464.9 GPRESSURE: 1027600 340.021 12.5201 47.3287 41.4251 281.175 -91.6933 142.183 -201.639 -1268.64 PRESSAVG: 1027600 608.958 9.32537 11.3249 9.32537 702.762 -31.9454 10.8242 -23.8632 -1280.72 GPRESSAVG: 1027600 605.072 28.1359 3.91121 5.06797 698.249 -34.3621 12.1783 -30.296 -1277.5 ENERGY: 1027600 6417.2738 12138.9764 5011.8267 246.1825 -113410.4518 1185.8665 1.3659 0.0000 35056.6148 -53352.3452 307.1443 -88408.9600 -53165.1741 307.8114 -12546.9793 -215.8133 456799.9485 10.3341 8.6061 SMD 1027700 -14.5556 -9.34066 -4.93086 0 -0 11.0667 PRESSURE: 1027700 -11738.4 -270.438 -28.0185 -270.438 -11794.3 -41.2865 -26.1317 -24.3007 -13380.9 GPRESSURE: 1027700 586.213 -76.1395 -28.3644 14.3034 533.137 -33.0954 55.0613 -20.7629 -1282.1 PRESSAVG: 1027700 666.478 97.8935 -23.3334 97.8935 569.966 -7.35237 -18.7915 7.44745 -1217.49 GPRESSAVG: 1027700 667.788 88.0895 -18.0347 107.025 575.943 -5.94566 -19.5772 11.9945 -1222.07 ENERGY: 1027700 6469.7026 12167.8361 5010.7655 242.8212 -113732.0731 1354.9848 2.0072 0.0000 35098.9232 -53385.0326 307.5149 -88483.9557 -53199.7425 306.9799 -12304.5261 -54.2498 455803.2829 6.3196 7.2190 SMD 1027800 -14.448 -9.12027 -5.1544 0 -0 88.3777 PRESSURE: 1027800 -11734.2 -409.446 171.217 -409.446 -11750.8 131.544 171.592 148.222 -13586.3 GPRESSURE: 1027800 460.412 -186.46 47.4668 -368.973 397.578 207.934 159.992 19.303 -1373.09 PRESSAVG: 1027800 590.713 48.7492 96.6591 48.7492 599.102 11.204 95.2746 30.0462 -1168.63 GPRESSAVG: 1027800 592.238 49.8549 103.083 43.8392 591.879 8.16024 98.8038 29.0686 -1167.53 ENERGY: 1027800 6395.9774 12151.6800 5035.6601 246.4772 -113675.1221 1240.9276 2.3779 0.0000 35203.4122 -53398.6098 308.4304 -88602.0220 -53213.6519 307.2677 -12357.0812 -171.7016 456054.7044 7.0614 5.5275 SMD 1027900 -14.3394 -9.2776 -5.03164 0 -0 45.3849 PRESSURE: 1027900 -11484.1 212.504 -323.974 212.504 -11216.7 -166.904 -319.467 -149.466 -13158.9 GPRESSURE: 1027900 684.29 53.0096 -177.737 43.1788 1033.19 6.36647 -225.762 -178.403 -975.141 PRESSAVG: 1027900 604.724 21.289 12.6114 21.289 682.21 -4.63345 14.9579 12.5623 -1235.92 GPRESSAVG: 1027900 604.639 13.7917 5.34052 19.6032 678.383 0.483763 4.11077 14.0657 -1233.11 ENERGY: 1027900 6408.2193 12114.2874 5040.1561 264.2111 -113434.4888 1299.5599 2.0111 0.0000 34929.1410 -53376.9029 306.0274 -88306.0439 -53190.0069 307.4814 -11953.2641 247.4465 455413.9048 17.0060 16.6369 SMD 1028000 -14.3275 -9.32248 -4.77668 0 0 -43.5358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1028000 -11815.9 39.2585 -165.569 39.2585 -11578.3 109.604 -157.208 113.673 -13050.9 GPRESSURE: 1028000 646.769 -77.9553 -211.501 -101.782 553.853 185.106 5.92172 30.0856 -861.052 PRESSAVG: 1028000 607.033 -91.7901 -31.3925 -91.7901 640.601 -37.1714 -24.2233 -28.0173 -1247.59 GPRESSAVG: 1028000 610.806 -90.4908 -18.9021 -89.8631 645.622 -40.5178 -3.78351 -19.9687 -1246 TIMING: 1028000 CPU: 23464.3, 0.022852/step Wall: 23464.3, 0.022852/step, 31.5611 hours remaining, 176.097656 MB of memory 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 6396.0115 12238.7814 5050.5831 252.3834 -113651.2643 1370.4133 0.8737 0.0000 35049.3533 -53292.8646 307.0806 -88342.2178 -53106.0210 307.7912 -12148.3853 113.1901 455221.1551 0.0156 3.4750 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 -14.5699 -8.92414 -4.3441 0 0 -194.158 PRESSURE: 1028100 -11601.7 117.262 43.9428 117.262 -11478.8 -105.159 54.5578 -108.065 -13338.5 GPRESSURE: 1028100 918.998 -229.647 116.302 -47.9317 799.363 -118.405 78.0714 71.0058 -1007.56 PRESSAVG: 1028100 580.405 -31.783 85.0143 -31.783 614.651 -128.352 93.3725 -128.263 -1182.22 GPRESSAVG: 1028100 574.518 -22.1821 80.4676 -40.7525 612.411 -126.142 77.2035 -130.186 -1183.58 ENERGY: 1028100 6290.1482 12149.7088 5012.9096 247.5064 -113340.5448 1240.7192 0.7715 0.0000 35090.3158 -53308.4653 307.4395 -88398.7812 -53126.1977 308.0769 -12139.6522 236.9346 455695.5978 4.2793 1.1162 SMD 1028200 -14.8767 -9.43868 -4.39635 0 0 -176.354 PRESSURE: 1028200 -11963.6 -129.937 70.8277 -129.937 -11958.9 -96.4124 79.9754 -96.5847 -13369.3 GPRESSURE: 1028200 99.8863 -52.1704 -36.6379 -163.644 304.425 43.8883 -27.2441 -4.64348 -1424.27 PRESSAVG: 1028200 551.466 -40.6164 59.6974 -40.6164 648.199 -92.3536 70.866 -96.0375 -1217.86 GPRESSAVG: 1028200 546.594 -41.976 54.4302 -33.1741 648.423 -85.351 75.7483 -94.2522 -1215.37 ENERGY: 1028200 6320.9212 12228.1370 5032.6681 252.1919 -113234.9019 1016.1529 1.3827 0.0000 35088.7718 -53294.6764 307.4260 -88383.4481 -53108.2817 307.9218 -12430.6068 -339.9852 455701.3011 -6.0636 -6.7837 LDB: ============= START OF LOAD BALANCING ============== 23477.5 LDB: ============== END OF LOAD BALANCING =============== 23477.5 SMD 1028300 -14.7279 -9.18424 -4.47042 0 0 -150.973 PRESSURE: 1028300 -11687.4 -84.1999 239.136 -84.1999 -11384.4 151.8 240.54 154.205 -13444.7 GPRESSURE: 1028300 332.548 17.598 119.988 131.346 606.549 35.0606 149.31 213.158 -1392.57 PRESSAVG: 1028300 657.19 -34.7247 26.4587 -34.7247 684.651 -16.1108 31.8423 -15.3157 -1227.37 GPRESSAVG: 1028300 664.714 -42.9181 27.0496 -25.759 682.068 -30.4939 32.5937 -22.7568 -1237.34 ENERGY: 1028300 6385.2727 12240.6187 4986.9527 251.0422 -113295.3219 1109.5158 1.0965 0.0000 35053.8828 -53266.9406 307.1203 -88320.8234 -53085.4401 308.3986 -12172.1489 -151.1588 455959.5440 38.1560 36.4814 LDB: ============= START OF LOAD BALANCING ============== 23479.8 LDB: TIME 23479.8 LOAD: AVG 1.55841 MAX 1.60683 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2784 LDB: TIME 23479.8 LOAD: AVG 1.55841 MAX 1.60683 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2784 LDB: ============== END OF LOAD BALANCING =============== 23479.8 SMD 1028400 -14.3138 -9.01293 -4.49781 0 0 -141.804 PRESSURE: 1028400 -11330.8 -375.948 -122.961 -375.948 -11356.3 -232.973 -116.393 -228.351 -12931.1 GPRESSURE: 1028400 909.266 -163.573 -11.4675 -243.6 842.552 -9.35339 -117.477 99.8959 -768.466 PRESSAVG: 1028400 561.11 -94.6034 39.5163 -94.6034 620.654 -41.6773 44.0564 -40.2735 -1249.16 GPRESSAVG: 1028400 559.098 -85.2573 47.2271 -96.4969 626.496 -42.1696 47.372 -29.2024 -1236.07 ENERGY: 1028400 6446.0283 12231.1949 5028.6603 278.6955 -113615.6006 1244.5487 2.1237 0.0000 35102.8589 -53281.4903 307.5494 -88384.3492 -53102.2433 308.0706 -11872.7497 327.7837 455228.5856 -22.4659 -16.8269 SMD 1028500 -14.5672 -9.29284 -4.80237 0 0 -36.3472 PRESSURE: 1028500 -11285.8 -223.046 -48.9028 -223.046 -11356.5 371.116 -43.6329 374.919 -12625.6 GPRESSURE: 1028500 859.958 -133.056 96.9532 -259.208 801.569 210.23 87.9979 163.441 -823.708 PRESSAVG: 1028500 567.109 -12.4497 43.7791 -12.4497 672.717 56.0556 51.6975 58.1255 -1180.36 GPRESSAVG: 1028500 570.992 -10.6929 36.1783 -19.0894 663.61 65.1139 49.0202 53.2609 -1180.16 ENERGY: 1028500 6425.7226 12254.1662 4997.8244 246.3834 -113491.6265 1124.5754 2.1107 0.0000 35166.4480 -53274.3957 308.1065 -88440.8437 -53082.9918 308.2817 -11755.9610 279.2730 455261.6563 19.8209 18.1477 SMD 1028600 -14.5336 -9.41583 -5.10304 0 -0 67.7559 PRESSURE: 1028600 -12026.6 -4.29888 -77.3934 -4.29888 -11754.2 67.3793 -72.7064 75.0889 -13340.4 GPRESSURE: 1028600 160.803 6.06567 -22.9641 193.118 466.056 162.832 -67.4644 61.1185 -1481.38 PRESSAVG: 1028600 582.151 -19.0509 147.151 -19.0509 583.975 98.2325 151.24 103.508 -1185.53 GPRESSAVG: 1028600 580.992 -17.4584 141.514 -13.1376 592.551 105.815 151.071 92.5971 -1191.95 ENERGY: 1028600 6401.1098 12314.8800 4990.0722 246.9417 -113376.9001 964.2609 1.8133 0.0000 35126.4742 -53331.3481 307.7563 -88457.8223 -53139.9985 308.0574 -12373.7534 -284.8404 456237.4087 -6.4676 -6.1359 SMD 1028700 -14.323 -9.2206 -4.85523 0 0 -18.6783 PRESSURE: 1028700 -11694.6 -13.888 500.037 -13.888 -11479.5 188.686 502.135 206.739 -13019.1 GPRESSURE: 1028700 849.294 -74.7514 348.449 -6.59042 1024.63 334.837 376.243 344.157 -862.941 PRESSAVG: 1028700 578.438 -10.6562 175.119 -10.6562 675.048 34.928 177.234 47.7424 -1276.53 GPRESSAVG: 1028700 580.117 -16.6202 176.635 -11.0099 666.296 26.3835 179.089 63.5122 -1273.62 ENERGY: 1028700 6487.8908 12213.5300 5047.8243 256.6041 -113454.8467 1124.3660 2.4109 0.0000 35023.7937 -53298.4269 306.8567 -88322.2206 -53117.2528 307.6062 -12064.4156 336.9937 455980.9091 -7.6801 -9.0703 SMD 1028800 -14.1576 -8.96776 -4.52809 0 0 -132.673 PRESSURE: 1028800 -11694.7 -128.994 507.142 -128.994 -11617.7 -57.3956 506.176 -46.2946 -13530.4 GPRESSURE: 1028800 458.257 1.09366 449.486 -68.6808 535.739 -145.297 240.903 -48.8479 -1371 PRESSAVG: 1028800 506.08 77.7892 265.712 77.7892 550.567 94.8657 264.507 109.638 -1060.71 GPRESSAVG: 1028800 492.517 82.1393 263.059 61.233 556.481 95.2864 253.162 104.579 -1063.5 ENERGY: 1028800 6488.7135 12236.7474 5064.7660 257.2540 -113543.8697 1107.5758 2.8029 0.0000 35034.6900 -53351.3200 306.9522 -88386.0100 -53165.4095 307.9414 -12280.9146 -125.6690 455017.9151 -1.3561 -4.8343 SMD 1028900 -14.2695 -9.62164 -4.49142 0 0 -145.76 PRESSURE: 1028900 -12422.8 -426.818 87.3857 -426.818 -11451.7 32.9958 85.1266 33.475 -13554.1 GPRESSURE: 1028900 -183.661 -193.059 222.946 -81.032 317.151 -132.583 100.161 59.5097 -1284.81 PRESSAVG: 1028900 483.493 10.4886 161.521 10.4886 710.699 75.102 159.298 81.0598 -1168.52 GPRESSAVG: 1028900 487.752 9.17601 168.291 26.9025 710.203 67.2901 165.077 79.8786 -1166.21 ENERGY: 1028900 6414.6742 12166.4042 5075.6377 247.5253 -113258.9998 892.6700 2.2427 0.0000 35192.7502 -53267.0955 308.3370 -88459.8457 -53072.9571 308.1913 -12476.2076 -383.7720 455477.3878 8.5569 10.5809 SMD 1029000 -14.5306 -9.302 -4.68973 0 0 -77.2162 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1029000 -11436.4 151.706 131.29 151.706 -10802.1 42.8879 127.591 41.3524 -12408 GPRESSURE: 1029000 631.524 63.9747 177.158 211.425 1174.53 67.47 174.748 10.9013 -478.813 PRESSAVG: 1029000 539.734 -15.8185 185.713 -15.8185 708.871 33.6379 183.9 34.6005 -1174.53 GPRESSAVG: 1029000 548.604 -12.3609 175.213 -18.9714 706.712 36.7151 199.744 24.842 -1178.21 TIMING: 1029000 CPU: 23487.2, 0.0229372/step Wall: 23487.2, 0.0229372/step, 31.6725 hours remaining, 176.097656 MB of memory 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 6376.1628 12250.0312 5036.8275 257.1190 -113301.0318 1199.1763 1.7213 0.0000 34948.2717 -53231.7220 306.1950 -88179.9937 -53046.8495 308.3181 -11548.8117 442.4148 455140.6817 24.6928 25.7004 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 -14.2786 -9.5143 -4.56562 0 0 -120.678 PRESSURE: 1029100 -11678.1 267.936 532.401 267.936 -11290.4 -110.475 536.381 -101.332 -12925.4 GPRESSURE: 1029100 349.857 132.977 423.456 187.294 751.509 -55.1881 400.69 -28.9835 -1111.67 PRESSAVG: 1029100 455.245 59.4667 226.86 59.4667 753.506 -20.8895 227.291 -18.6857 -1234.39 GPRESSAVG: 1029100 450.7 62.7159 227.254 44.4351 761.763 -13.9666 216.591 -9.39467 -1227.69 ENERGY: 1029100 6432.8638 12218.0018 5014.9307 245.3438 -113674.0699 1307.9740 3.5934 0.0000 35349.2707 -53102.0918 309.7083 -88451.3624 -52913.8222 308.4919 -11964.6532 -3.4350 455382.8196 -8.5477 -5.0767 SMD 1029200 -14.715 -9.03962 -4.27695 0 0 -221.308 PRESSURE: 1029200 -11880.6 152.519 195.107 152.519 -12066.1 -287.095 201.079 -282.741 -13258.7 GPRESSURE: 1029200 394.703 -26.4815 111.442 57.2828 529.574 -324.735 131.131 -54.1139 -1203.9 PRESSAVG: 1029200 534.361 28.8087 274.618 28.8087 664.798 68.3411 281.488 76.8815 -1217.57 GPRESSAVG: 1029200 539.294 16.8032 274.206 40.1145 667.008 68.7192 279.274 67.3654 -1216.68 ENERGY: 1029200 6400.8210 12316.8543 5085.7549 252.0949 -113540.6983 1137.2305 5.2785 0.0000 35217.1627 -53125.5016 308.5509 -88342.6643 -52937.0712 308.6560 -12401.8005 -93.2085 456820.0998 -6.1376 -3.4579 SMD 1029300 -14.787 -9.13833 -4.48779 0 0 -148.411 PRESSURE: 1029300 -11657.1 84.2418 28.4015 84.2418 -11360.2 -151.186 33.1627 -143.864 -13624 GPRESSURE: 1029300 724.615 36.2445 145.8 100.767 1020.06 -203.249 25.2436 11.9824 -1245.51 PRESSAVG: 1029300 466.433 72.1228 41.6686 72.1228 719.496 -64.7422 47.6468 -57.6413 -1150.22 GPRESSAVG: 1029300 466.89 72.1675 50.2818 64.2488 716.685 -62.959 44.5838 -49.5237 -1152.57 ENERGY: 1029300 6407.1340 12261.5507 5090.0934 248.8867 -113509.3493 1230.7789 3.5147 0.0000 35150.0996 -53117.2913 307.9633 -88267.3908 -52931.8073 308.4818 -12213.7951 166.3867 457227.8636 11.9018 10.3336 SMD 1029400 -14.3579 -9.26215 -4.81711 0 0 -34.3537 PRESSURE: 1029400 -12077.1 150.486 -362.59 150.486 -12023.6 -145.353 -359 -133.055 -13522.8 GPRESSURE: 1029400 394.787 188.446 -52.8703 -12.3971 613.46 -292.438 23.5455 -217.127 -1135.95 PRESSAVG: 1029400 534.392 -59.3758 69.4052 -59.3758 717.207 -104.479 74.4498 -93.2973 -1220.67 GPRESSAVG: 1029400 531.494 -47.5774 66.9836 -52.9836 705.387 -112.181 77.2324 -87.3756 -1222.23 ENERGY: 1029400 6446.2238 12320.4044 5012.9162 234.4102 -114139.0325 1694.2186 2.7429 0.0000 35378.8381 -53049.2784 309.9674 -88428.1165 -52866.0155 309.3379 -12541.1775 -42.5690 455545.7198 10.3097 4.8845 SMD 1029500 -14.0591 -8.7639 -5.10927 0 -0 66.7923 PRESSURE: 1029500 -11255.2 55.6141 114.136 55.6141 -11676.3 -22.3845 112.511 -5.2814 -13137.8 GPRESSURE: 1029500 1162.14 -3.2965 84.1925 47.0005 908.94 -210.85 131.793 -245.26 -822.356 PRESSAVG: 1029500 587.462 -11.1886 109.923 -11.1886 560.605 -66.5665 112.797 -55.6462 -1237.46 GPRESSAVG: 1029500 577.662 -12.6816 119.372 -3.77969 565.808 -58.212 107.813 -65.976 -1238.47 ENERGY: 1029500 6464.2099 12292.7346 5011.3718 279.4514 -113538.6957 1421.8830 3.9436 0.0000 35071.1438 -52993.9577 307.2715 -88065.1015 -52810.3367 309.1016 -12023.0961 416.2407 456242.1237 -29.7971 -31.6667 SMD 1029600 -14.329 -8.89783 -5.00655 0 -0 30.762 PRESSURE: 1029600 -11864.7 283.42 -233.007 283.42 -11388.4 301.949 -228.713 313.686 -13296.2 GPRESSURE: 1029600 356.611 177.726 -282.278 104.329 593.193 357.418 0.646758 226.657 -1029.18 PRESSAVG: 1029600 561.127 88.3369 35.0822 88.3369 716.427 85.2291 35.5202 99.8464 -1305.79 GPRESSAVG: 1029600 568.305 80.2988 29.7095 79.5856 713.081 89.4383 42.6033 111.057 -1303.87 ENERGY: 1029600 6408.6441 12208.2886 5076.9572 266.1846 -113559.9823 1215.4435 5.7797 0.0000 35326.9114 -53051.7733 309.5124 -88378.6847 -52863.4391 309.4576 -12183.1010 -26.4599 456130.3064 -9.4108 -7.4933 SMD 1029700 -14.8957 -9.05265 -4.7401 0 0 -62.1505 PRESSURE: 1029700 -11646 80.0025 254.196 80.0025 -11155.5 166.219 264.693 175.718 -13352 GPRESSURE: 1029700 429.939 -102.733 340.364 -81.8065 566.926 237.261 305.546 29.1444 -1400.25 PRESSAVG: 1029700 603.596 35.3511 60.7123 35.3511 743.785 100.721 67.8651 110.311 -1230.85 GPRESSAVG: 1029700 603.863 32.6632 54.2348 51.536 746.197 82.5734 68.3955 111.325 -1236.95 ENERGY: 1029700 6515.1823 12212.0928 5041.0468 247.4307 -113794.3384 1383.6312 7.1335 0.0000 35305.4198 -53082.4013 309.3241 -88387.8211 -52896.0714 309.4748 -12051.1703 -134.4610 455525.0778 38.8441 37.7025 SMD 1029800 -14.8741 -9.1073 -4.27291 0 0 -224.797 PRESSURE: 1029800 -11499.2 238.002 176.858 238.002 -11318.3 -11.4331 180.172 -8.43214 -13113.7 GPRESSURE: 1029800 419.098 459.696 130.682 280.011 1013.66 44.09 172.895 47.4412 -1170.91 PRESSAVG: 1029800 477.155 12.6144 81.1414 12.6144 818.02 -0.111573 86.1699 5.62559 -1226.8 GPRESSAVG: 1029800 469.689 17.1889 73.1864 17.2715 821.151 1.95257 83.2476 0.128377 -1217.24 ENERGY: 1029800 6328.9695 12216.2160 5116.3306 248.3280 -113434.0851 1214.9854 3.8261 0.0000 35180.2426 -53125.1870 308.2274 -88305.4296 -52933.6320 309.2719 -11977.0718 87.2845 455716.3856 22.7927 24.5334 SMD 1029900 -14.6581 -9.4016 -4.1925 0 0 -253.077 PRESSURE: 1029900 -11482.9 190.914 131.927 190.914 -11155.7 -159.297 131.956 -150.047 -12956.2 GPRESSURE: 1029900 461.526 -88.7062 99.6167 96.7171 813.215 -97.272 244.527 -1.84727 -1046.32 PRESSAVG: 1029900 485.834 133.932 130.123 133.932 777.164 -12.9573 132.136 -8.37514 -1299.77 GPRESSAVG: 1029900 495.216 144.217 136.409 116.954 783.478 -1.59507 132.365 -5.55156 -1299.54 ENERGY: 1029900 6291.5766 12306.2184 5076.8396 243.2285 -113261.3467 1161.9099 2.4472 0.0000 35098.5676 -53080.5588 307.5118 -88179.1264 -52892.3529 308.4727 -11864.9289 76.1392 454770.4765 -12.2570 -6.9497 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1030000 -14.5988 -9.26206 -4.72583 0 0 -68.1477 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1030000 -11762.2 -42.1644 180.125 -42.1644 -11638.7 102.883 175.816 115.544 -13779.8 GPRESSURE: 1030000 647.61 -32.2049 198.542 -58.6742 443.621 113.564 -20.5169 122.898 -1676.22 PRESSAVG: 1030000 586.565 41.156 146.886 41.156 707.042 -5.72719 146.014 2.42005 -1317.84 GPRESSAVG: 1030000 591.412 9.36431 142.551 55.1976 702.997 -13.7671 143.881 4.93819 -1320.18 TIMING: 1030000 CPU: 23510.2, 0.0230237/step Wall: 23510.2, 0.0230237/step, 31.7855 hours remaining, 176.097656 MB of memory 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 6398.0911 12169.7712 5079.0589 253.5710 -113217.3683 960.1901 1.9344 0.0000 35297.3384 -53057.4132 309.2533 -88354.7515 -52863.1759 308.4659 -12393.5399 -194.9948 455338.9314 -8.0792 -8.5892 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 -14.2961 -9.36215 -5.41219 0 -0 169.943 PRESSURE: 1030100 -11803.9 -205.662 536.149 -205.662 -11871.9 -326.219 536.129 -315.842 -13101.3 GPRESSURE: 1030100 802.285 -230.219 394.468 -191.131 815.715 -94.8421 317.337 -157.363 -1355.18 PRESSAVG: 1030100 643.713 95.6184 169.104 95.6184 673.377 57.6753 169.135 67.1619 -1261.17 GPRESSAVG: 1030100 637.069 109.06 173.212 76.6042 681.739 56.0713 165.966 69.8931 -1268.1 ENERGY: 1030100 6403.1298 12282.8074 5078.8968 236.6611 -113336.8173 1166.0560 2.2297 0.0000 35196.3673 -52970.6693 308.3687 -88167.0365 -52784.4834 309.4569 -12259.0479 87.6072 454351.8013 18.6413 16.9016 SMD 1030200 -14.5258 -8.97242 -5.46197 0 -0 186.888 PRESSURE: 1030200 -11424.9 -38.545 314.126 -38.545 -11497.7 -44.107 304.578 -37.6117 -13231.1 GPRESSURE: 1030200 858.103 64.6947 105.692 -82.9445 1015.51 -87.9824 76.4124 -90.4109 -1151.72 PRESSAVG: 1030200 614.246 19.5823 290.773 19.5823 690.669 -28.7131 286.909 -23.2419 -1350.36 GPRESSAVG: 1030200 613.495 34.4794 295.061 22.2549 682.489 -32.1855 280.875 -23.0662 -1345.61 ENERGY: 1030200 6409.9769 12245.9679 5114.2681 235.7929 -113351.7112 1165.9055 1.9525 0.0000 35281.2535 -52896.5939 309.1124 -88177.8474 -52713.6398 309.5369 -12051.2035 240.6286 454898.0561 -15.1481 -16.5424 SMD 1030300 -14.4917 -9.28053 -4.97055 0 -0 15.8254 PRESSURE: 1030300 -12272.8 226.26 525.872 226.26 -11838.5 5.4917 521.711 21.1246 -13871.4 GPRESSURE: 1030300 334.045 116.536 86.206 45.4078 355.662 88.4445 429.533 8.32512 -1764.03 PRESSAVG: 1030300 628.943 2.34438 129.424 2.34438 679.8 -51.5758 121.869 -40.3643 -1274.49 GPRESSAVG: 1030300 632.257 -5.87293 129.654 9.07704 666.377 -45.6375 130.122 -47.8912 -1274.06 ENERGY: 1030300 6477.9170 12309.6272 5131.9644 239.2028 -113573.9825 1131.2878 3.9410 0.0000 35372.0820 -52907.9604 309.9082 -88280.0424 -52726.8908 309.5801 -12660.8859 -358.1065 455198.7399 11.4167 8.1918 SMD 1030400 -14.4772 -8.80079 -4.41691 0 0 -176.857 PRESSURE: 1030400 -11864.8 -278.159 486.506 -278.159 -11272.9 -180.905 478.199 -167.052 -13851.1 GPRESSURE: 1030400 580.982 -353.823 308.501 -246.513 911.834 -218.123 301.417 -179.481 -1678.67 PRESSAVG: 1030400 622.315 -73.9529 165.656 -73.9529 550.025 -43.2344 161.303 -24.0123 -1235.89 GPRESSAVG: 1030400 627.653 -74.512 171.805 -70.9732 558.034 -41.626 157.382 -29.495 -1232.44 ENERGY: 1030400 6383.7004 12324.0693 5095.3682 244.7009 -113609.1093 1317.2028 3.6777 0.0000 35256.8782 -52983.5118 308.8988 -88240.3900 -52791.8066 310.1391 -12329.5945 -61.9518 455570.0829 -21.1820 -15.5845 SMD 1030500 -14.7699 -8.97996 -4.23729 0 0 -239.602 PRESSURE: 1030500 -11351.4 392.351 -121.319 392.351 -11756.6 159.269 -125.189 173.916 -13545.4 GPRESSURE: 1030500 769.237 -25.7685 -48.2704 222.378 422.919 7.51994 -107.537 -10.5087 -1292.87 PRESSAVG: 1030500 709.567 -16.266 45.0201 -16.266 525.462 -54.9299 37.6115 -39.2336 -1286.27 GPRESSAVG: 1030500 702.198 -23.4551 41.0522 -30.6696 526.838 -58.9478 40.0614 -40.4151 -1288.37 ENERGY: 1030500 6426.4303 12257.8189 5042.1853 246.8293 -113334.9850 1067.1394 3.4055 0.0000 35251.0815 -53040.0949 308.8481 -88291.1764 -52847.2318 309.9832 -12217.8133 -33.5713 455453.0640 -17.0811 -19.7788 SMD 1030600 -14.3513 -8.81791 -4.40592 0 0 -181.367 PRESSURE: 1030600 -11753.3 -11.3764 90.9113 -11.3764 -11479.9 -212.122 89.287 -202.077 -13839.2 GPRESSURE: 1030600 506.863 -22.7868 252.792 68.4407 694.785 -135.082 299.382 5.81257 -1513.45 PRESSAVG: 1030600 623.918 32.8429 71.4047 32.8429 611.838 -152.975 69.7724 -141.465 -1220.96 GPRESSAVG: 1030600 623.412 38.9537 63.2246 41.4544 613.588 -148.382 69.6377 -132.93 -1219.87 ENERGY: 1030600 6458.6581 12205.0094 5042.1464 236.8396 -113485.1302 1138.5280 2.7007 0.0000 35322.9330 -53078.3150 309.4776 -88401.2479 -52894.5226 309.4962 -12357.4621 -103.9352 456095.1530 4.9334 5.7104 SMD 1030700 -14.3865 -9.14072 -4.69078 0 0 -82.7561 PRESSURE: 1030700 -12012.3 -217.123 439.631 -217.123 -11557.7 -67.6801 442.463 -56.7859 -13120.3 GPRESSURE: 1030700 457.491 -190.325 353.699 47.0844 841.235 146.858 261.74 173.017 -1153.18 PRESSAVG: 1030700 715.316 -66.3594 59.4474 -66.3594 556.836 -88.6148 60.5599 -77.7695 -1346.96 GPRESSAVG: 1030700 712.437 -64.8919 58.8287 -68.244 559.373 -85.2378 61.9041 -78.2041 -1349.19 ENERGY: 1030700 6381.1074 12192.1169 5079.6442 250.6454 -113551.0817 1230.4412 2.9147 0.0000 35367.8467 -53046.3652 309.8711 -88414.2119 -52861.2131 310.1908 -12230.0953 48.5141 455999.4446 -24.9349 -25.7936 SMD 1030800 -14.5677 -9.03803 -4.85187 0 0 -27.141 PRESSURE: 1030800 -11634 102.657 -208.983 102.657 -11849.8 -335.131 -211.77 -328.219 -13387 GPRESSURE: 1030800 586.641 12.4999 -161.362 18.9272 533.289 -160.25 -205.025 -111.843 -1407.58 PRESSAVG: 1030800 619.142 -109.141 100.169 -109.141 613.788 7.94153 100.252 17.0428 -1191.76 GPRESSAVG: 1030800 618.257 -107.187 111.712 -111.082 611.851 -7.47378 102.74 17.3613 -1207.12 ENERGY: 1030800 6394.2411 12211.2198 5074.3729 245.0129 -113329.9467 1196.4567 1.9521 0.0000 35169.5822 -53037.1090 308.1340 -88206.6912 -52849.8054 309.8058 -12290.2344 -95.8838 456527.1665 13.7225 7.6612 SMD 1030900 -14.5997 -8.84965 -5.31538 0 -0 133.533 PRESSURE: 1030900 -11688.3 -92.8063 30.0823 -92.8063 -11770 -124.179 21.6792 -124.849 -13516.5 GPRESSURE: 1030900 710.223 -3.86045 -141.993 -102.728 399.545 33.0808 -193.013 26.1078 -1384.04 PRESSAVG: 1030900 626.616 -48.6188 16.6766 -48.6188 522.623 90.3539 9.75236 92.2223 -1178.65 GPRESSAVG: 1030900 625.494 -45.4794 7.46771 -45.5599 530.584 99.0232 6.75723 81.0896 -1166.63 ENERGY: 1030900 6460.1321 12223.5189 5049.1906 261.0147 -113268.9169 1161.4106 2.4881 0.0000 35030.6956 -53080.4663 306.9172 -88111.1619 -52894.7489 308.6139 -12324.9119 -91.4255 455668.6356 -9.8042 -3.5178 SMD 1031000 -14.2388 -9.08883 -5.21374 0 -0 97.8744 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1031000 -11582.2 -114.521 -6.05064 -114.521 -11618.8 -295.937 -11.9721 -288.286 -13346.3 GPRESSURE: 1031000 661.049 98.0794 -127.697 -98.5959 461.986 -153.19 -296.742 48.1838 -1288.67 PRESSAVG: 1031000 563.245 34.795 -6.32303 34.795 704.369 -75.266 -15.2686 -74.6672 -1175.19 GPRESSAVG: 1031000 568.651 17.9898 -3.16184 36.406 696.197 -73.553 -14.4184 -65.804 -1167.73 TIMING: 1031000 CPU: 23533.1, 0.0229155/step Wall: 23533.1, 0.0229155/step, 31.6297 hours remaining, 176.097656 MB of memory 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 6385.1688 12244.7102 5062.5001 240.2548 -113428.0293 1122.3476 1.1229 0.0000 35249.8289 -53122.0960 308.8371 -88371.9248 -52936.4543 309.2147 -12182.4580 -55.2127 455481.6289 30.8078 32.3740 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 -14.2269 -9.07628 -4.86616 0 0 -23.2204 PRESSURE: 1031100 -11645.6 -101.806 219.4 -101.806 -11834 -352.872 218.69 -353.977 -13839.6 GPRESSURE: 1031100 757.903 31.1613 83.6682 -9.95711 661.655 -79.1569 -103.916 -143.56 -1451.88 PRESSAVG: 1031100 613.153 21.2917 52.5622 21.2917 635.065 -94.4192 51.1832 -93.4874 -1249.3 GPRESSAVG: 1031100 609.2 39.289 55.3495 15.337 631.397 -89.8424 42.6428 -100.322 -1256.11 ENERGY: 1031100 6457.2502 12247.6481 5111.0899 249.5632 -113508.5587 1164.1285 1.6794 0.0000 35258.8498 -53018.3496 308.9161 -88277.1994 -52833.7768 309.3615 -12439.7437 -10.7738 455454.6266 -0.3604 -5.1709 SMD 1031200 -14.259 -9.29221 -4.29705 0 0 -221.274 PRESSURE: 1031200 -11738.8 138.19 139.148 138.19 -11685.5 -91.5001 135.744 -92.9589 -13283.2 GPRESSURE: 1031200 569.274 73.935 -144.215 80.9848 640.459 196.79 -150.724 -57.8043 -1030.75 PRESSAVG: 1031200 677.97 31.5243 65.9886 31.5243 513.172 -91.3338 64.0175 -91.0352 -1186.77 GPRESSAVG: 1031200 682.421 27.5184 61.2845 36.952 518.536 -89.593 65.6485 -82.8119 -1189.18 ENERGY: 1031200 6431.3254 12209.2092 5124.1132 249.3791 -113541.2454 1278.0825 1.8662 0.0000 35155.7176 -53091.5522 308.0125 -88247.2698 -52904.0310 309.6061 -12235.8535 59.6607 455835.2736 1.4588 3.9266 SMD 1031300 -14.6359 -8.99425 -4.01428 0 0 -319.855 PRESSURE: 1031300 -11716.1 122.493 17.3173 122.493 -11349.9 249.189 13.7586 257.856 -12601.7 GPRESSURE: 1031300 566.142 -118.769 166.11 16.2171 890.016 321.929 -17.7226 213.556 -701.096 PRESSAVG: 1031300 665.436 80.614 55.8864 80.614 588.594 33.5216 53.4197 39.0935 -1317.24 GPRESSAVG: 1031300 668.561 73.8146 55.7019 82.8492 581.87 17.9566 67.7361 30.5795 -1312 ENERGY: 1031300 6369.9705 12336.6268 5077.3488 235.8525 -113615.4599 1255.3122 3.2079 0.0000 35228.6268 -53108.5144 308.6513 -88337.1412 -52927.9352 308.7908 -11889.2630 251.6876 455734.1918 -21.0699 -20.5244 SMD 1031400 -14.3587 -8.7683 -4.32876 0 0 -210.953 PRESSURE: 1031400 -11625.6 151.505 -80.7208 151.505 -11957.1 -53.2688 -69.7259 -58.6396 -13603.6 GPRESSURE: 1031400 724.313 119.021 -79.5969 108.857 655.937 34.254 92.069 19.4446 -1412.56 PRESSAVG: 1031400 668.241 -24.3559 101.782 -24.3559 676.416 -19.8189 105.219 -22.6974 -1243.96 GPRESSAVG: 1031400 662.692 -16.9685 112.762 -25.803 675.951 -15.6884 103.517 -17.3904 -1248.83 ENERGY: 1031400 6466.4553 12245.9469 5087.2235 258.4023 -113576.5631 1346.9215 3.0636 0.0000 35032.4911 -53136.0590 306.9329 -88168.5501 -52955.0876 309.5754 -12395.4425 -10.7698 455153.4283 33.5659 29.9378 SMD 1031500 -14.1051 -8.89528 -4.72392 0 0 -74.0233 PRESSURE: 1031500 -11829.5 -13.0066 -191.188 -13.0066 -11903.3 244.094 -185.213 235.906 -13389.3 GPRESSURE: 1031500 362.318 -30.4621 -128.321 142.249 476.242 68.1708 -133.534 113.444 -1192.39 PRESSAVG: 1031500 573.077 -30.1147 10.9059 -30.1147 658.32 101.301 18.9684 94.0794 -1295.76 GPRESSAVG: 1031500 565.001 -29.6837 2.59025 -31.5318 663.379 94.6127 11.5629 94.439 -1294.58 ENERGY: 1031500 6426.8790 12193.9715 5074.2478 252.0671 -113545.6104 1169.4880 2.7032 0.0000 35261.0590 -53165.1949 308.9355 -88426.2539 -52980.8194 309.1324 -12374.0106 -117.9428 455602.9954 -21.4546 -22.0668 SMD 1031600 -14.3165 -8.95856 -4.8261 0 0 -38.8739 PRESSURE: 1031600 -11632.9 215.84 -242.004 215.84 -11728.3 195.489 -243.924 188.904 -13054.8 GPRESSURE: 1031600 480.048 150.261 -28.4419 -30.2905 400.731 27.1534 -227.892 -60.0603 -1307.51 PRESSAVG: 1031600 596.747 26.3091 -35.8858 26.3091 658.574 57.1342 -34.4464 49.3268 -1254.07 GPRESSAVG: 1031600 605.086 28.5991 -31.0243 31.267 656.464 64.2662 -41.2889 48.079 -1248.66 ENERGY: 1031600 6395.0448 12207.2550 5053.1814 266.8498 -113446.6362 1073.8250 2.3134 0.0000 35169.8086 -53278.3583 308.1360 -88448.1668 -53091.5535 308.8445 -12138.6486 -142.2425 455724.5880 0.4169 4.2950 SMD 1031700 -14.2559 -9.04908 -4.43868 0 0 -173.807 PRESSURE: 1031700 -11549.4 366.477 -35.4956 366.477 -11638.5 149.945 -39.4903 147.285 -12174.4 GPRESSURE: 1031700 784.042 39.3443 -29.8385 242.851 776.346 101.477 -92.4914 -84.9149 -372.478 PRESSAVG: 1031700 595.544 77.2003 17.1943 77.2003 574.046 6.26565 14.9918 0.979864 -1187.11 GPRESSAVG: 1031700 597.522 70.3114 15.2252 84.9244 569.849 11.2345 18.5429 -8.76983 -1184.94 ENERGY: 1031700 6327.4562 12285.8016 5061.1325 253.0421 -113861.9763 1415.8023 2.7491 0.0000 35294.5040 -53221.4885 309.2285 -88515.9925 -53032.0223 308.0534 -11787.4311 395.9700 454268.2087 -5.8414 -5.8558 SMD 1031800 -14.0271 -8.5869 -4.13622 0 0 -279.228 PRESSURE: 1031800 -11780.2 137.375 138.079 137.375 -12323.4 272.421 135.493 268.827 -13046.8 GPRESSURE: 1031800 393.454 127.67 5.18062 67.2631 364.592 78.5514 74.5951 142.158 -1204.98 PRESSAVG: 1031800 576.461 16.4058 100.213 16.4058 561.044 9.60628 97.4222 5.42993 -1060.51 GPRESSAVG: 1031800 583.001 20.867 96.3792 4.01309 559.652 -3.04975 94.5611 19.1269 -1060.16 ENERGY: 1031800 6456.5808 12241.1252 5071.0724 241.5646 -113454.6104 1132.1334 1.6466 0.0000 35217.8202 -53092.6672 308.5566 -88310.4874 -52911.1641 309.1735 -12383.4792 -148.9775 456137.1094 25.6658 27.4987 SMD 1031900 -14.6 -9.23989 -4.24377 0 0 -242.215 PRESSURE: 1031900 -11485.3 -103.87 -20.2945 -103.87 -11868 159.585 -24.466 158.015 -12789.6 GPRESSURE: 1031900 717.144 -125.629 -86.6144 -52.1093 468.14 208.015 -117.712 135.817 -971.203 PRESSAVG: 1031900 569.409 10.7545 154.31 10.7545 550.671 -4.19939 152.279 -8.06927 -1132.11 GPRESSAVG: 1031900 559.29 12.9826 157.57 12.2964 552.148 14.2032 149.618 -13.6557 -1134.33 ENERGY: 1031900 6384.3627 12277.0036 5047.3143 243.9089 -113556.6839 1172.2486 1.1839 0.0000 35335.6008 -53095.0610 309.5886 -88430.6618 -52909.3069 308.4377 -12047.6516 71.3607 455703.3003 -4.0083 -7.6301 SMD 1032000 -14.696 -9.1485 -4.50643 0 0 -151.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1032000 -11815.4 -168.079 326.83 -168.079 -11317.4 -154.671 327.499 -162.734 -13581.1 GPRESSURE: 1032000 552.334 -287.406 312.292 -107.756 905.331 -180.306 162.498 -229.163 -1425.28 PRESSAVG: 1032000 668.77 -136.588 158.596 -136.588 664.375 -42.7943 157.872 -48.1643 -1251.82 GPRESSAVG: 1032000 675.905 -154.866 164.442 -124.536 661.883 -45.8923 170.824 -43.431 -1252.59 TIMING: 1032000 CPU: 23556.1, 0.0229589/step Wall: 23556.1, 0.0229589/step, 31.6833 hours remaining, 176.097656 MB of memory 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 6430.2372 12264.9501 5029.5970 265.9753 -113269.1129 1273.3377 1.7338 0.0000 34943.9012 -53059.3806 306.1567 -88003.2818 -52875.2445 308.9034 -12237.9669 10.7943 455795.8720 27.1083 28.3990 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 -14.4112 -8.41838 -4.59182 0 0 -121.997 PRESSURE: 1032100 -11475.2 170.316 178.086 170.316 -11807.5 67.93 185.367 57.3988 -13666.8 GPRESSURE: 1032100 685.645 34.5793 34.0648 2.49066 753.95 285.598 -55.1825 4.14462 -1481.63 PRESSAVG: 1032100 644.842 -110.073 224.44 -110.073 638.053 -54.516 227.977 -63.8997 -1333.79 GPRESSAVG: 1032100 640.794 -95.6944 220.547 -118.751 644.219 -53.1603 225.637 -62.7524 -1334.91 ENERGY: 1032100 6464.3675 12277.9813 4999.4419 244.0899 -113471.8371 1187.9683 4.5043 0.0000 35114.4031 -53179.0809 307.6506 -88293.4840 -52992.8254 308.8855 -12316.4963 -14.0133 456008.2404 -16.9642 -16.6322 SMD 1032200 -14.2948 -9.15758 -4.55841 0 0 -133.953 PRESSURE: 1032200 -11549.7 -82.7228 -75.5181 -82.7228 -11630.3 -47.9305 -64.533 -60.8613 -13661.8 GPRESSURE: 1032200 408.576 68.5678 -24.3395 -55.4902 558.744 -21.1629 35.2794 22.0066 -1536.36 PRESSAVG: 1032200 753.032 18.811 130.767 18.811 708.028 58.2449 141.835 43.162 -1420.1 GPRESSAVG: 1032200 741.13 19.9309 132.746 18.4937 706.774 59.9104 138.458 42.3646 -1421.33 ENERGY: 1032200 6372.5152 12237.6440 5012.0818 244.1432 -113436.8244 1353.5582 4.7247 0.0000 35071.3280 -53140.8294 307.2732 -88212.1574 -52960.9057 309.1003 -12280.5682 -189.6788 455416.2398 13.6523 8.8567 LDB: ============= START OF LOAD BALANCING ============== 23569.4 LDB: ============== END OF LOAD BALANCING =============== 23569.4 SMD 1032300 -14.1241 -9.28068 -4.67038 0 0 -95.4021 PRESSURE: 1032300 -11166.1 -146.124 -40.8267 -146.124 -11191.7 -51.5319 -24.9614 -61.8302 -13660.2 GPRESSURE: 1032300 708.045 -82.3869 213.795 -149.019 819.953 21.4038 229.537 1.8314 -1263.58 PRESSAVG: 1032300 685.295 -20.3726 115.518 -20.3726 643.441 36.1322 127.148 26.3793 -1331.02 GPRESSAVG: 1032300 694.524 -21.6123 107.386 -22.5858 639.635 31.8957 141.731 25.4606 -1331.03 ENERGY: 1032300 6329.0899 12172.7983 5099.9855 254.9729 -113545.3622 1278.9679 3.2465 0.0000 35210.9311 -53195.3701 308.4963 -88406.3013 -53012.5312 308.7649 -12005.9780 88.1401 454679.7717 -0.7600 1.0425 LDB: ============= START OF LOAD BALANCING ============== 23571.7 LDB: TIME 23571.7 LOAD: AVG 1.56503 MAX 1.61696 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28565 LDB: TIME 23571.7 LOAD: AVG 1.56503 MAX 1.61696 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28565 LDB: ============== END OF LOAD BALANCING =============== 23571.7 SMD 1032400 -13.8963 -8.84154 -4.83622 0 0 -38.1371 PRESSURE: 1032400 -11374.6 -337.482 141.711 -337.482 -11274.7 -90.8702 150.088 -98.5465 -13536.2 GPRESSURE: 1032400 569.835 -41.3292 271.762 153.113 1163.28 -147.002 266.915 -136.731 -1275.33 PRESSAVG: 1032400 679.698 -101.791 39.6438 -101.791 741.256 -67.9317 50.9652 -76.1548 -1462.57 GPRESSAVG: 1032400 686.748 -105.911 40.6896 -89.6002 742.937 -70.4271 44.7054 -77.3865 -1455.36 ENERGY: 1032400 6447.3928 12151.1624 5001.3070 228.2737 -113742.8113 1306.6714 2.1617 0.0000 35316.1609 -53289.6815 309.4182 -88605.8424 -53104.5525 309.0777 -12061.8516 152.5944 454011.6782 -13.8724 -8.5588 SMD 1032500 -14.3824 -9.40528 -4.87774 0 0 -24.0607 PRESSURE: 1032500 -11153 -420.5 -5.89564 -420.5 -11287.2 160.529 -1.99554 161.604 -13612.8 GPRESSURE: 1032500 884.856 -240.745 140.584 -227.931 878.117 74.1626 29.5411 -53.9873 -1323.57 PRESSAVG: 1032500 644.991 -76.4335 50.525 -76.4335 798.556 -7.02635 54.6291 -13.3436 -1476.9 GPRESSAVG: 1032500 640.002 -71.9042 49.3875 -88.5075 803.057 -10.4851 51.1856 -1.00227 -1485.76 ENERGY: 1032500 6435.2577 12267.5156 5070.1577 234.6088 -113524.1708 1165.7494 1.4362 0.0000 34993.8680 -53355.5774 306.5945 -88349.4453 -53173.6669 308.8461 -12017.6598 146.4685 454943.7235 -11.1191 -14.2321 SMD 1032600 -14.6284 -8.92613 -4.95225 0 -0 1.47791 PRESSURE: 1032600 -11121.7 -261.559 -200.306 -261.559 -11685.6 461.17 -194.682 466.547 -14113.6 GPRESSURE: 1032600 1059.27 -77.9751 40.2826 -129.072 558.288 302.687 70.1455 217.719 -1621.7 PRESSAVG: 1032600 624.057 -20.3615 63.5939 -20.3615 773.713 98.5387 69.8836 100.372 -1373.4 GPRESSAVG: 1032600 626.138 -22.8529 77.9418 -21.3976 775.615 107.769 74.008 71.0566 -1376.16 ENERGY: 1032600 6463.3336 12259.2207 5018.3197 240.4688 -113699.8818 1376.6070 1.5987 0.0000 35015.6448 -53324.6885 306.7853 -88340.3334 -53142.6075 307.8620 -12306.9556 -1.3826 454903.9294 8.1239 8.5300 SMD 1032700 -14.2574 -8.94639 -4.817 0 0 -45.8577 PRESSURE: 1032700 -11538.1 -63.027 -224.212 -63.027 -12058 -21.0755 -226.368 -18.4619 -13812.8 GPRESSURE: 1032700 476.129 -156.682 -25.7035 -92.075 256.73 -157.386 -18.4149 -138.123 -1796.11 PRESSAVG: 1032700 595.472 -8.39994 -30.8097 -8.39994 737.74 -32.5418 -29.6327 -27.4718 -1376.65 GPRESSAVG: 1032700 601.889 -21.703 -35.3564 -5.46635 727.17 -39.274 -34.6559 -16.245 -1373.79 ENERGY: 1032700 6445.6584 12300.4664 5077.4977 248.3762 -113380.5930 1051.8752 2.6085 0.0000 34967.6496 -53286.4609 306.3648 -88254.1105 -53101.4319 308.1948 -12469.6392 -354.4158 455799.1486 -14.4788 -14.9110 SMD 1032800 -14.2563 -8.87914 -4.79354 0 0 -54.3544 PRESSURE: 1032800 -11159.8 -198.399 155.822 -198.399 -11661.5 35.9989 154.092 29.4337 -13424.2 GPRESSURE: 1032800 844.267 -264.591 197.506 -207.404 888.573 -20.1895 -11.7384 -113.469 -984.058 PRESSAVG: 1032800 753.151 -42.3378 -48.5049 -42.3378 645.107 -106.688 -49.9338 -107.987 -1381.26 GPRESSAVG: 1032800 743.688 -31.6857 -58.3294 -36.5029 651.891 -90.6428 -49.0943 -112.323 -1378.37 ENERGY: 1032800 6369.5814 12403.5581 5004.9022 230.0654 -113516.7739 1076.7859 2.6720 0.0000 35180.1806 -53249.0283 308.2269 -88429.2089 -53064.4249 307.9953 -12081.8334 249.5942 454683.1524 5.6658 5.7358 SMD 1032900 -13.8767 -9.13379 -4.64432 0 0 -106.538 PRESSURE: 1032900 -11972.7 635.999 -13.1159 635.999 -12177.8 -224.015 -10.8275 -232.479 -13852.3 GPRESSURE: 1032900 517.138 349.234 27.1753 220.202 338.453 17.6991 117.638 -224.195 -1413.14 PRESSAVG: 1032900 674.671 34.357 -8.49867 34.357 644.903 -34.1012 -6.27163 -41.1593 -1394.05 GPRESSAVG: 1032900 678.862 37.6662 6.40832 34.4374 645.345 -46.9538 -5.30641 -33.5088 -1394.12 ENERGY: 1032900 6399.6837 12212.2199 5035.8271 240.0401 -113478.2414 1024.2988 4.1218 0.0000 35278.8524 -53283.1976 309.0914 -88562.0500 -53098.5231 308.2730 -12667.5860 -185.8492 453742.3138 -24.8260 -23.3044 SMD 1033000 -14.0041 -9.03037 -4.44736 0 0 -175.309 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1033000 -11556.3 -31.3782 -170.184 -31.3782 -11404.3 -184.287 -175.297 -185.179 -13495 GPRESSURE: 1033000 617.891 148.152 -48.9561 -40.46 803.628 -70.0769 -272.087 33.896 -1235 PRESSAVG: 1033000 658.827 -12.1613 -8.79361 -12.1613 709.554 74.686 -10.2865 70.7255 -1288.42 GPRESSAVG: 1033000 662.146 -12.5371 -14.8616 -15.4292 703.1 76.4437 -7.34414 73.6674 -1294.46 TIMING: 1033000 CPU: 23579, 0.02288/step Wall: 23579, 0.02288/step, 31.568 hours remaining, 176.097656 MB of memory 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 6475.2144 12293.2960 5020.3492 242.3633 -113632.3525 1205.3331 2.3879 0.0000 35147.0145 -53246.3941 307.9363 -88393.4085 -53062.9569 308.9034 -12151.8855 62.1727 454249.9943 26.6528 23.5955 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 -14.1427 -9.29746 -4.64804 0 0 -105.943 PRESSURE: 1033100 -11514.2 285.737 -41.4016 285.737 -11600.3 377.819 -38.0847 373.23 -13625.7 GPRESSURE: 1033100 740.417 161.632 58.199 199.402 670.342 329.56 49.2333 265.058 -1412.4 PRESSAVG: 1033100 569.057 -21.6103 31.1802 -21.6103 685.34 78.7291 30.6913 79.7976 -1271.74 GPRESSAVG: 1033100 567.152 -23.6084 31.0831 -9.21898 686.587 74.2864 27.6841 75.8904 -1269.72 ENERGY: 1033100 6360.9816 12381.0995 5019.7959 253.1004 -113440.0784 1114.3061 2.6560 0.0000 35110.2245 -53197.9144 307.6140 -88308.1388 -53007.3546 309.0610 -12246.7356 -0.5485 455027.4258 -5.7818 -5.3274 SMD 1033200 -14.4565 -9.43275 -4.82409 0 0 -45.1312 PRESSURE: 1033200 -11785.9 -356.594 -386.269 -356.594 -11743.6 260.318 -387.177 263.224 -13145.6 GPRESSURE: 1033200 926.078 -257.764 -285.43 -144.199 711.712 211.098 -189.293 263.728 -893.139 PRESSAVG: 1033200 501.631 -19.794 -67.4356 -19.794 712.038 59.8748 -65.5819 59.8066 -1245.07 GPRESSAVG: 1033200 506.25 -13.6905 -70.0704 -32.4251 713.125 62.0703 -63.0744 58.0441 -1238.38 ENERGY: 1033200 6397.2934 12306.5786 5042.4644 240.7165 -113843.1002 1524.0862 2.2758 0.0000 35148.7395 -53180.9458 307.9514 -88329.6853 -52993.8003 308.8267 -12225.0389 248.2172 454890.1212 -10.4664 -6.3340 SMD 1033300 -13.9626 -9.60124 -4.60235 0 0 -122.509 PRESSURE: 1033300 -12432.6 -71.1586 108.923 -71.1586 -11478.7 35.5291 103.093 34.5789 -13668 GPRESSURE: 1033300 318.766 -90.1612 115.074 70.9809 577.528 214.664 181.685 188.847 -1278.76 PRESSAVG: 1033300 544.51 -23.7904 63.5139 -23.7904 707.215 107.563 61.2942 108.862 -1287.82 GPRESSAVG: 1033300 550.335 -28.2814 62.9505 -29.6386 698.294 110.048 69.4353 119.551 -1289.66 ENERGY: 1033300 6439.8498 12199.9666 5059.9243 248.8907 -113599.0725 1336.4674 1.9948 0.0000 35090.7695 -53221.2094 307.4435 -88311.9789 -53028.3955 309.1598 -12526.4263 -127.4878 455468.3202 -12.0301 -13.6779 SMD 1033400 -13.7536 -8.91547 -4.6425 0 0 -108.909 PRESSURE: 1033400 -12706.3 -308.244 -100.578 -308.244 -12109.6 -10.9803 -100.646 -15.8267 -13795.1 GPRESSURE: 1033400 10.4456 -329.45 65.5634 -23.587 306.64 1.46072 -113.76 82.9997 -1423.82 PRESSAVG: 1033400 466.384 -104.217 12.0127 -104.217 662.367 120.782 10.1845 117.583 -1142.93 GPRESSAVG: 1033400 457.921 -109.131 16.6119 -108.745 660.4 114.811 0.965985 104.022 -1143.17 ENERGY: 1033400 6467.0837 12193.0895 5073.9330 242.1778 -113393.0377 1067.7095 2.1666 0.0000 35184.9352 -53161.9424 308.2685 -88346.8776 -52977.1242 308.4750 -12870.3178 -368.9127 454046.8373 -4.7273 -8.2838 SMD 1033500 -14.2171 -8.95443 -4.60504 0 0 -122.27 PRESSURE: 1033500 -12551.1 -438.949 415.806 -438.949 -11226.1 -175.04 424.811 -176.887 -13130.8 GPRESSURE: 1033500 383.741 -445.886 134.405 -69.8048 814.96 -106.659 164.617 1.18311 -859.369 PRESSAVG: 1033500 391.583 -145.806 91.7783 -145.806 844.103 90.6829 97.7124 85.5014 -1242.8 GPRESSAVG: 1033500 383.232 -139.953 85.8719 -137.642 851.414 95.7187 106.502 86.7471 -1247.77 ENERGY: 1033500 6410.7941 12462.7002 5091.3953 256.1026 -113451.9075 1027.0195 3.1159 0.0000 35113.6040 -53087.1760 307.6436 -88200.7799 -52905.6531 309.0584 -12302.6555 113.1108 453902.0688 -2.3726 -4.3751 SMD 1033600 -14.525 -8.72649 -4.70736 0 0 -87.0705 PRESSURE: 1033600 -11541 -513.181 -77.7491 -513.181 -11328.6 329.525 -64.2895 334.975 -13332.6 GPRESSURE: 1033600 736.894 -190.063 -91.4368 -231.906 534.989 264.239 -87.2579 397.082 -1127.51 PRESSAVG: 1033600 465.185 -70.5508 80.1266 -70.5508 785.513 63.9822 90.9528 64.0508 -1153.18 GPRESSAVG: 1033600 466.784 -59.6869 79.9863 -75.5057 780.342 66.9305 83.7283 65.1104 -1147.77 ENERGY: 1033600 6413.6551 12316.1602 5031.0099 250.0349 -113586.7235 1176.0653 2.6675 0.0000 35338.5870 -53058.5436 309.6147 -88397.1306 -52876.9133 309.2827 -12067.3805 48.1234 454320.6441 32.5044 33.1185 SMD 1033700 -14.8019 -8.80549 -4.79607 0 0 -56.6024 PRESSURE: 1033700 -12387.9 -546.327 34.1665 -546.327 -11074.7 335.066 49.7725 334.339 -12865.6 GPRESSURE: 1033700 -46.4245 -314.633 133.934 -250.361 719.058 410.931 -60.6053 466.665 -992.611 PRESSAVG: 1033700 479.039 -125.468 87.6837 -125.468 659.142 140.019 102.758 142.644 -1172.38 GPRESSAVG: 1033700 475.161 -133.014 80.5493 -120.266 667.177 133.504 94.2776 141.937 -1184.48 ENERGY: 1033700 6484.5569 12234.5456 5016.6775 241.8598 -113415.5991 1183.6748 1.7671 0.0000 35186.6905 -53065.8268 308.2839 -88252.5173 -52879.4788 309.3594 -12109.4234 -106.6592 455010.1652 -11.4009 -14.0476 SMD 1033800 -14.5547 -8.97537 -4.63028 0 0 -114.544 PRESSURE: 1033800 -11971.4 49.8003 14.7573 49.8003 -11049.3 130.199 34.6504 124.268 -13547.9 GPRESSURE: 1033800 421.434 -102.566 1.28577 41.9765 921.895 140.916 24.6653 232.351 -1484.75 PRESSAVG: 1033800 450.236 -41.0152 16.1068 -41.0152 696.128 47.1909 32.7867 43.0608 -1200.27 GPRESSAVG: 1033800 458.83 -50.8509 24.5096 -52.1162 699.431 47.712 39.076 47.7765 -1191.64 ENERGY: 1033800 6447.9984 12255.5408 5059.1191 239.9446 -113352.2078 1102.9757 2.7412 0.0000 35149.2593 -53094.6287 307.9559 -88243.8880 -52906.3498 309.2114 -12189.5297 -47.1410 456108.4831 -17.9698 -11.1279 SMD 1033900 -14.1761 -9.1698 -4.62375 0 0 -117.158 PRESSURE: 1033900 -12211.5 -82.1261 -210.589 -82.1261 -11836 -37.1893 -194.076 -46.313 -12754.3 GPRESSURE: 1033900 43.6137 26.12 -207.848 -183.767 491.584 -89.334 -156.321 38.6139 -1030.51 PRESSAVG: 1033900 453.347 -88.0893 32.3726 -88.0893 679.543 92.0168 51.0699 84.8762 -1128.22 GPRESSAVG: 1033900 451.795 -79.3339 29.5683 -78.4131 681.575 92.1882 60.5609 81.9697 -1133.71 ENERGY: 1033900 6504.6256 12257.8479 5037.8476 259.5485 -113267.7640 1067.9749 2.4025 0.0000 35054.6720 -53082.8450 307.1272 -88137.5170 -52902.3471 308.8514 -12267.2580 -165.1035 456191.2539 1.5583 -0.1144 SMD 1034000 -14.1531 -8.97271 -4.65866 0 0 -105.38 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1034000 -12370.6 474.877 -293.002 474.877 -11541.6 -105.661 -276.58 -102.855 -13351.2 GPRESSURE: 1034000 42.278 112.26 -128.464 134.361 632.242 -198.574 -186.221 -125.236 -1528.97 PRESSAVG: 1034000 486.009 5.30652 -37.176 5.30652 693.163 84.982 -21.7363 82.5463 -1118.17 GPRESSAVG: 1034000 476.037 2.23703 -30.4458 11.5861 693.273 80.6252 -28.6301 92.3196 -1106.47 TIMING: 1034000 CPU: 23601.8, 0.0228299/step Wall: 23601.8, 0.0228299/step, 31.4926 hours remaining, 176.097656 MB of memory 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 6415.3189 12120.4478 5020.6055 234.5252 -113039.4271 1017.0335 3.2022 0.0000 35114.8772 -53113.4169 307.6547 -88228.2941 -52917.6027 308.4317 -12421.1462 -284.8174 456169.0642 20.3339 20.9461 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 -14.2922 -9.27594 -4.82403 0 0 -48.2784 PRESSURE: 1034100 -12113.1 343.491 -16.7259 343.491 -11651.1 147.019 3.57484 148.328 -13702.6 GPRESSURE: 1034100 268.925 46.6527 -62.0628 49.8314 648.603 -9.07547 -123.194 64.8141 -1787.68 PRESSAVG: 1034100 484.349 10.4389 -72.1653 10.4389 685.546 99.2346 -55.5578 98.9952 -1114.34 GPRESSAVG: 1034100 497.601 15.1742 -68.7019 -1.33847 683.602 99.4367 -65.9894 93.1655 -1117.94 ENERGY: 1034100 6422.8287 12288.9790 5003.5451 243.7573 -113184.3823 1123.2534 3.1422 0.0000 35072.3392 -53026.5374 307.2820 -88098.8766 -52836.6919 309.2393 -12488.9484 -290.0512 456479.8583 18.5177 21.0889 SMD 1034200 -14.4723 -9.25738 -4.61606 0 0 -120.872 PRESSURE: 1034200 -12199.5 -44.8815 59.6841 -44.8815 -11867.3 105.205 74.7221 99.6725 -12769.5 GPRESSURE: 1034200 397.494 -181.043 17.7701 -62.7843 631.118 -16.7633 6.17586 98.4944 -790.484 PRESSAVG: 1034200 519.075 -3.74332 81.6514 -3.74332 582.061 70.8701 96.8372 69.7451 -1186.59 GPRESSAVG: 1034200 518.764 -10.3833 70.7861 2.86836 578.082 80.8788 103.765 57.8719 -1190.27 ENERGY: 1034200 6411.1030 12225.9280 4977.2119 224.3121 -113347.1099 1144.8403 2.4928 0.0000 35237.1675 -53124.0542 308.7261 -88361.2217 -52934.9273 308.7035 -12278.7400 79.3760 455309.1168 -28.4856 -31.1423 SMD 1034300 -14.9054 -9.28344 -4.54386 0 0 -146.303 PRESSURE: 1034300 -11467.8 2.57633 -89.292 2.57633 -11402.4 -16.4745 -75.091 -17.8553 -13337.1 GPRESSURE: 1034300 845.368 27.0747 37.3209 -42.1673 640.826 -55.7004 -156.389 152.376 -1274.47 PRESSAVG: 1034300 570.528 20.1955 -132.165 20.1955 584.053 25.0763 -115.137 21.1755 -1068.15 GPRESSAVG: 1034300 563.583 29.651 -128.672 23.3123 578.804 24.7418 -110.639 32.6175 -1067.27 ENERGY: 1034300 6444.5811 12185.4719 5045.0402 239.6822 -113407.3850 1220.5769 2.5735 0.0000 34985.8334 -53283.6259 306.5241 -88269.4593 -53100.1198 308.1524 -12069.0787 70.5761 456082.0526 28.8114 25.0398 SMD 1034400 -14.8388 -9.15052 -4.59821 0 0 -127.767 PRESSURE: 1034400 -11418.6 147.175 19.404 147.175 -11016 183.952 33.8119 191.713 -13062.2 GPRESSURE: 1034400 701.832 130.172 143.749 56.5847 788.051 229.072 260.294 184.521 -802.252 PRESSAVG: 1034400 542.157 157.19 71.9493 157.19 648.709 133.244 85.6169 137.55 -1207.97 GPRESSAVG: 1034400 541.853 160.241 72.073 150.812 648.93 133.946 85.6749 133.706 -1204.09 ENERGY: 1034400 6330.3235 12323.9282 5013.0996 239.4212 -113363.7737 1115.5055 2.5318 0.0000 35198.9269 -53140.0371 308.3911 -88338.9640 -52952.2734 308.4624 -11832.2338 229.2100 455922.2684 -5.7026 -4.4366 SMD 1034500 -14.5059 -9.24323 -4.78682 0 0 -62.5934 PRESSURE: 1034500 -11390.9 166.038 -33.0711 166.038 -11626.9 14.9805 -15.7187 22.1926 -13279.4 GPRESSURE: 1034500 739.608 86.749 37.9075 208.001 610.9 -14.9479 -92.0361 7.74063 -1177.99 PRESSAVG: 1034500 641.244 121.859 7.53213 121.859 571.588 33.1164 24.0921 42.023 -1290.93 GPRESSAVG: 1034500 641.123 112.709 6.73734 120.16 580.121 26.3712 32.2119 32.2779 -1294.05 ENERGY: 1034500 6410.3811 12342.0165 4936.1906 250.1914 -113441.4651 1122.6098 2.8869 0.0000 35305.8194 -53071.3694 309.3276 -88377.1888 -52883.3890 308.6215 -12099.0631 57.5074 455710.8760 -26.0326 -24.2687 SMD 1034600 -14.6582 -9.45075 -5.09347 0 -0 43.5872 PRESSURE: 1034600 -11521.2 141.76 191.747 141.76 -12070.2 -63.1661 201.988 -70.4886 -13622.7 GPRESSURE: 1034600 805.163 80.4158 180.113 69.6771 50.6531 -29.3822 163.893 -120.515 -1614.65 PRESSAVG: 1034600 735.345 129.095 1.11728 129.095 601.461 34.4279 14.497 35.0432 -1253.41 GPRESSAVG: 1034600 741.322 137.531 6.90808 130.441 592.887 29.9753 7.27368 47.0784 -1247.43 ENERGY: 1034600 6368.3274 12185.4584 5016.6568 235.4867 -113393.3336 1110.7066 1.8409 0.0000 35464.4149 -53010.4418 310.7171 -88474.8567 -52817.7213 309.7688 -12404.7226 -252.9435 455403.8654 27.7996 28.9258 SMD 1034700 -14.4412 -9.44936 -4.76252 0 0 -71.7303 PRESSURE: 1034700 -11783.3 260.117 -130.462 260.117 -11107.5 -97.7883 -117.338 -95.2855 -13333.3 GPRESSURE: 1034700 570.276 235.176 46.3503 147.989 1000.87 -197.971 141.381 -102.12 -1097.45 PRESSAVG: 1034700 631.417 99.3822 50.0818 99.3822 563.665 125.156 60.8627 121.119 -1234.1 GPRESSAVG: 1034700 637.045 99.3662 42.253 91.8702 575.278 128.451 60.4577 119.41 -1236.93 ENERGY: 1034700 6323.1241 12200.0071 5025.7669 239.4133 -113448.3854 1213.9930 1.7785 0.0000 35393.2260 -53051.0765 310.0934 -88444.3025 -52864.1590 309.6935 -12074.7109 157.8982 454778.5821 -13.0077 -8.2023 SMD 1034800 -14.4561 -9.30671 -4.03272 0 0 -325.605 PRESSURE: 1034800 -11226.5 -118.853 91.9609 -118.853 -11612.5 172.174 110.818 167.051 -13738.3 GPRESSURE: 1034800 1015.97 -36.9805 228.8 -182.665 600.609 211.979 179.667 217.9 -1366.98 PRESSAVG: 1034800 733.827 1.33281 -54.105 1.33281 621.41 27.4567 -35.7382 24.2151 -1308.06 GPRESSAVG: 1034800 720.148 -10.0128 -45.1834 6.42237 614.831 36.5137 -42.7392 31.796 -1306.03 ENERGY: 1034800 6380.5589 12212.3149 5038.5934 238.1303 -113445.1581 1200.1329 1.1862 0.0000 35198.9297 -53175.3117 308.3911 -88374.2415 -52989.0306 308.7381 -12192.4092 83.2011 455026.0693 15.7265 9.6486 SMD 1034900 -14.1632 -9.00225 -3.82406 0 0 -398.44 PRESSURE: 1034900 -12077.1 -51.4306 -86.6492 -51.4306 -12230.2 294.991 -69.4154 283.092 -13804.2 GPRESSURE: 1034900 285.961 19.2367 75.0781 -105.506 144.932 256.364 16.3264 177.284 -1654.94 PRESSAVG: 1034900 652.571 17.5013 -7.87167 17.5013 602.626 155.955 11.6893 146.739 -1315.55 GPRESSAVG: 1034900 654.498 29.2082 -11.5423 13.7357 605.454 142.119 25.0674 151.297 -1330.66 ENERGY: 1034900 6434.0463 12266.1751 5040.4647 251.2414 -112917.8375 912.3798 1.2911 0.0000 34885.1955 -53127.0436 305.6424 -88012.2390 -52937.9656 307.6257 -12703.8299 -408.0165 455487.5807 -20.1186 -23.5694 SMD 1035000 -14.3475 -9.24119 -4.75608 0 0 -75.0087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1035000 -11080.4 114.032 -263.369 114.032 -11439.7 -8.5673 -239.707 -12.9559 -13146.4 GPRESSURE: 1035000 1155.92 -38.7377 -117.028 -71.1938 802.138 212.896 41.1502 74.0438 -936.446 PRESSAVG: 1035000 691.255 -66.7723 -16.3566 -66.7723 603.835 227.168 3.28148 218.951 -1318.67 GPRESSAVG: 1035000 690.738 -69.2605 -13.5248 -52.4829 600.215 232.963 5.08104 201.338 -1311.78 TIMING: 1035000 CPU: 23624.7, 0.022896/step Wall: 23624.7, 0.022896/step, 31.5774 hours remaining, 176.097656 MB of memory 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 6361.2390 12163.1848 5050.2688 243.9879 -113530.1689 1254.9907 2.5666 0.0000 35365.8668 -53088.0643 309.8537 -88453.9311 -52900.3811 308.3301 -11888.8494 340.5374 454794.5127 -7.8588 -6.9411 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 -14.3271 -9.02389 -5.48854 0 -0 179.097 PRESSURE: 1035100 -11750.2 -70.8901 -255.85 -70.8901 -11900.2 -261.898 -237.104 -260.246 -13282.3 GPRESSURE: 1035100 291.341 14.3241 -32.8693 38.1409 494.01 53.6362 -45.8448 61.2024 -1338.04 PRESSAVG: 1035100 730.401 -29.4686 71.9639 -29.4686 605.921 88.3154 92.0021 87.538 -1381.69 GPRESSAVG: 1035100 725.65 -32.8015 72.9554 -28.4458 608.797 91.9497 82.6805 100.482 -1381.8 ENERGY: 1035100 6404.7078 12286.5013 5004.7467 260.1071 -113052.5046 879.6385 3.3151 0.0000 35086.5371 -53126.9511 307.4064 -88213.4881 -52940.0946 308.7642 -12310.9230 -184.2287 455526.0336 -15.1244 -15.7846 SMD 1035200 -14.5391 -8.87566 -6.03915 0 -0 370.028 PRESSURE: 1035200 -11248.9 -284.502 -168.638 -284.502 -11471.4 -195.491 -163.504 -185.692 -13620 GPRESSURE: 1035200 882.688 -215.917 -67.5283 -388.491 674.204 -247.72 -135.518 -43.9935 -1584.02 PRESSAVG: 1035200 818.64 -66.1211 -5.63935 -66.1211 550.483 -31.1594 4.26258 -28.1437 -1343.71 GPRESSAVG: 1035200 816.589 -63.0009 -17.6878 -69.3848 545.766 -43.5396 16.1664 -24.0224 -1336.13 ENERGY: 1035200 6459.0458 12300.0138 5048.7376 260.5216 -113238.6226 1042.6286 1.1308 0.0000 35007.8532 -53118.6912 306.7170 -88126.5444 -52939.2613 308.3742 -12113.4467 -9.0440 455778.3679 8.4704 8.7413 SMD 1035300 -14.3831 -8.87098 -5.63329 0 -0 228.685 PRESSURE: 1035300 -11236.3 -186.513 353.066 -186.513 -11841.7 29.7085 356.389 29.1331 -13477.5 GPRESSURE: 1035300 810.026 -164.584 140.379 -159.641 386.099 -165.166 277.022 39.59 -1537.91 PRESSAVG: 1035300 739.152 -57.9923 53.4102 -57.9923 600.83 -26.2749 56.5417 -19.8598 -1316.98 GPRESSAVG: 1035300 752.879 -52.6685 52.7316 -62.6402 602.292 -14.3184 37.2315 -31.1471 -1318.45 ENERGY: 1035300 6383.0154 12272.2442 5046.3433 262.2559 -113212.4404 972.9270 1.1030 0.0000 35199.7100 -53074.8414 308.3980 -88274.5513 -52883.0812 308.2490 -12185.1500 -113.9284 455516.9758 7.6688 12.2416 SMD 1035400 -14.4694 -9.15608 -4.40344 0 0 -198.903 PRESSURE: 1035400 -11049.3 -481.398 273.101 -481.398 -12086.5 205.782 284.441 203.262 -13174.9 GPRESSURE: 1035400 810.714 -406.384 159.645 -371.031 647.612 104.03 136.186 74.1439 -1036.08 PRESSAVG: 1035400 805.103 -54.1938 111.491 -54.1938 556.242 -50.5095 115.243 -52.7607 -1355.01 GPRESSAVG: 1035400 797.809 -61.571 115.65 -59.1207 569.389 -54.5763 125.271 -47.2623 -1352.33 ENERGY: 1035400 6447.7629 12261.0179 5049.1952 247.2384 -113430.4514 1207.1719 0.9358 0.0000 35172.9069 -53044.2225 308.1631 -88217.1294 -52861.4766 308.6489 -12103.5670 140.7490 455334.3548 2.1130 4.9554 SMD 1035500 -14.6519 -9.00035 -3.52507 0 0 -504.392 PRESSURE: 1035500 -11081.7 82.6312 481.092 82.6312 -11780.5 -8.16518 493.546 -13.0429 -13595.8 GPRESSURE: 1035500 713.111 -66.9577 171.58 -52.6797 778.939 -54.533 396.676 -157.855 -1300.16 PRESSAVG: 1035500 837.147 -71.9443 71.4937 -71.9443 504.049 -22.0012 84.5607 -26.9246 -1250.49 GPRESSAVG: 1035500 849.082 -71.4916 74.6202 -56.269 491.977 -19.91 92.8211 -38.4546 -1259.33 ENERGY: 1035500 6430.4555 12200.3505 5010.5905 254.4650 -113264.1653 1103.3459 1.1084 0.0000 35231.2677 -53032.5819 308.6745 -88263.8496 -52845.7231 309.3751 -12152.6525 63.9648 455349.2238 30.2347 27.2446 SMD 1035600 -14.8444 -9.08939 -4.11028 0 0 -301.441 PRESSURE: 1035600 -11806.9 144.997 268.168 144.997 -12477.3 107.641 272.618 98.3395 -14155 GPRESSURE: 1035600 364.968 -42.6497 299.251 103.346 -71.6091 55.4262 122.835 -141.657 -1860.6 PRESSAVG: 1035600 770.027 26.2533 160.041 26.2533 487.904 57.4653 169.241 51.7258 -1279.65 GPRESSAVG: 1035600 767.374 26.1283 159.96 10.722 487.713 60.6403 159.993 66.4807 -1277.47 ENERGY: 1035600 6366.0483 12233.8724 5040.8493 254.1301 -112908.1620 746.1123 1.1300 0.0000 35164.8877 -53101.1320 308.0929 -88266.0197 -52918.0980 309.0229 -12813.0724 -522.4140 456276.9646 -7.2411 -7.4624 SMD 1035700 -14.2299 -8.92316 -5.29703 0 -0 110.48 PRESSURE: 1035700 -11798.6 -74.8136 206.568 -74.8136 -11123.7 -199.014 205.75 -201.046 -13141.1 GPRESSURE: 1035700 627.914 -237.766 76.9806 -83.0745 1144.22 -87.9204 247.432 -169.154 -921.088 PRESSAVG: 1035700 743.925 -39.9725 92.2986 -39.9725 562.537 38.1721 97.4323 30.2566 -1149.94 GPRESSAVG: 1035700 745.111 -34.7425 92.5052 -36.1501 556.49 40.8789 93.5459 30.0085 -1148.15 ENERGY: 1035700 6370.1386 12361.6628 5091.1303 259.4053 -113380.7430 1071.1776 2.9791 0.0000 35024.6699 -53199.5793 306.8644 -88224.2492 -53019.0550 308.0373 -12021.1375 283.6823 455061.8628 52.1748 51.1514 SMD 1035800 -14.2254 -8.90723 -5.80792 0 -0 287.615 PRESSURE: 1035800 -12125.8 -59.9985 -15.0241 -59.9985 -11789.8 81.6509 -18.5351 90.0275 -13882.8 GPRESSURE: 1035800 398.702 -264.2 259.509 -218.575 471.64 70.4693 207.283 -128.481 -1779.11 PRESSAVG: 1035800 698.944 -15.3853 63.156 -15.3853 425.999 20.2139 59.4384 26.5256 -1267.2 GPRESSAVG: 1035800 692.453 -16.9466 71.8111 -12.6465 430.387 22.4614 62.2308 3.716 -1273 ENERGY: 1035800 6408.1051 12190.1193 5043.9778 249.9971 -113453.5207 1143.4185 2.6997 0.0000 35107.5739 -53307.6293 307.5907 -88415.2032 -53119.6119 308.3311 -12599.4694 -302.9222 455047.7215 -47.4185 -50.0548 SMD 1035900 -14.5615 -8.65208 -5.15888 0 -0 61.7942 PRESSURE: 1035900 -11527.5 -4.85651 -150.492 -4.85651 -11287.3 -28.0619 -145.472 -19.7139 -13289.2 GPRESSURE: 1035900 682.146 41.9092 -160.553 175.233 892.381 -115.184 -132.234 51.5503 -1153.91 PRESSAVG: 1035900 658.189 -9.35109 66.5887 -9.35109 552.199 18.6096 67.5244 29.182 -1240.41 GPRESSAVG: 1035900 659.667 -21.3972 58.4389 2.19367 555.952 -5.27157 68.4625 49.3744 -1242.07 ENERGY: 1035900 6373.9213 12206.2309 5051.7218 240.8352 -113524.2678 1298.5407 1.7194 0.0000 35087.4566 -53263.8418 307.4145 -88351.2984 -53072.6067 307.8662 -12034.6405 140.2042 454684.7780 -10.0065 -8.8155 SMD 1036000 -14.7452 -9.00088 -4.21969 0 0 -264.821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1036000 -11960.6 -85.8342 451.428 -85.8342 -12220.9 -307.804 454.715 -307.132 -13673.3 GPRESSURE: 1036000 161.053 -210.442 230.374 -86.0098 12.6269 -105.565 259.574 -59.6974 -1685.45 PRESSAVG: 1036000 695.685 -6.15887 127.51 -6.15887 610.932 48.5934 134.55 49.5582 -1255.94 GPRESSAVG: 1036000 695.519 2.49504 139.003 -8.87151 608.467 56.4547 132.349 46.059 -1255.82 TIMING: 1036000 CPU: 23647.6, 0.0228804/step Wall: 23647.6, 0.0228804/step, 31.5495 hours remaining, 176.097656 MB of memory 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 6392.1712 12348.6776 5026.3483 253.7650 -113257.4834 948.1861 2.3035 0.0000 35023.0591 -53262.9726 306.8503 -88286.0317 -53079.1802 308.2343 -12618.2531 -503.9224 454749.9474 16.8935 16.0546 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 -14.8395 -8.82989 -3.80344 0 0 -409.772 PRESSURE: 1036100 -11405.3 287.921 51.6258 287.921 -11739.5 648.272 62.3042 649.315 -13803 GPRESSURE: 1036100 858.918 102.064 7.50933 352.002 570.444 444.499 -97.8001 335.166 -1439.64 PRESSAVG: 1036100 678.088 -24.24 174.555 -24.24 583.278 164.036 183.447 166.167 -1309.03 GPRESSAVG: 1036100 675.434 -21.5052 163.392 -33.3216 586.612 168.359 188.984 164.964 -1298.59 ENERGY: 1036100 6369.2156 12250.2364 5075.6751 260.2134 -113384.3549 1190.4627 1.9647 0.0000 35107.7736 -53128.8133 307.5925 -88236.5870 -52951.5978 308.8492 -12315.9517 -3.4264 454069.9864 -15.8884 -12.1823 SMD 1036200 -14.7063 -9.05091 -4.2291 0 0 -262.247 PRESSURE: 1036200 -11655.6 324.137 -36.7985 324.137 -12090.1 408.006 -31.065 413.572 -14142.8 GPRESSURE: 1036200 610.108 101.708 -82.2044 223.06 530.873 337.01 -65.3406 211.426 -1534.8 PRESSAVG: 1036200 795.516 16.3112 89.7147 16.3112 591.268 136.147 97.9571 141.409 -1329.56 GPRESSAVG: 1036200 801.822 12.5038 93.8924 18.8526 595.087 139.494 95.251 133.782 -1328.84 ENERGY: 1036200 6381.7595 12224.3323 5091.3760 242.8183 -113348.4827 1128.0866 1.2161 0.0000 35199.0951 -53079.7987 308.3926 -88278.8939 -52898.2417 309.2352 -12629.4940 -131.2718 454470.3932 19.0755 22.6899 LDB: ============= START OF LOAD BALANCING ============== 23660.9 LDB: ============== END OF LOAD BALANCING =============== 23660.9 SMD 1036300 -14.6349 -9.22109 -5.04002 0 -0 19.1127 PRESSURE: 1036300 -11315.5 410.839 -35.6813 410.839 -11704.6 439.01 -37.5128 441.81 -13315.2 GPRESSURE: 1036300 782.234 264.829 141.378 321.394 765.772 210.868 -51.2567 300.647 -839.247 PRESSAVG: 1036300 705.176 20.756 28.5209 20.756 640.935 23.1172 29.3431 27.5401 -1304.42 GPRESSAVG: 1036300 692.837 21.7864 20.227 19.7443 631.486 21.8296 22.8488 39.416 -1315.21 ENERGY: 1036300 6345.9053 12228.8415 5071.2552 261.5414 -113314.4015 1160.8866 2.4120 0.0000 35187.2683 -53056.2911 308.2890 -88243.5594 -52871.7008 309.3496 -12111.7649 236.2528 454685.6598 13.8957 3.0368 LDB: ============= START OF LOAD BALANCING ============== 23663.2 LDB: TIME 23663.2 LOAD: AVG 1.56334 MAX 1.61727 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28569 LDB: TIME 23663.2 LOAD: AVG 1.56334 MAX 1.61727 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28569 LDB: ============== END OF LOAD BALANCING =============== 23663.2 SMD 1036400 -14.8444 -9.20673 -5.54639 0 -0 194.676 PRESSURE: 1036400 -11337.7 69.7492 -178.203 69.7492 -11566.8 -124.565 -178.951 -123.586 -13573.8 GPRESSURE: 1036400 716.041 18.2694 4.56688 118.422 892.924 -168.717 -36.5879 105.065 -1062.81 PRESSAVG: 1036400 559.076 -12.6042 89.2303 -12.6042 596.291 154.797 87.3243 157.098 -1228.98 GPRESSAVG: 1036400 563.01 -13.5295 86.6108 -16.0268 592.545 152.065 92.7312 151.396 -1229.03 ENERGY: 1036400 6340.5050 12083.6591 5149.0906 247.6342 -113317.1082 1131.6411 1.4984 0.0000 35243.9447 -53119.1351 308.7855 -88363.0798 -52929.7097 308.9746 -12159.4448 182.0515 454651.2346 -24.5392 -24.4924 SMD 1036500 -14.3473 -8.96366 -5.20535 0 -0 75.8543 PRESSURE: 1036500 -12183.6 157.639 -164.532 157.639 -12306 488.117 -166.969 488.767 -14172.1 GPRESSURE: 1036500 -191.132 163.177 -93.6086 163.406 -225.387 247.402 -29.7016 224 -2033.44 PRESSAVG: 1036500 690.61 36.1678 67.6994 36.1678 610.361 10.9261 65.3949 11.1349 -1267.21 GPRESSAVG: 1036500 700.842 23.6839 68.8557 37.2015 621.292 5.15717 74.5154 12.267 -1274.21 ENERGY: 1036500 6373.8887 12187.5271 5013.9364 228.6202 -113069.8963 832.2220 1.3493 0.0000 35205.6168 -53226.7358 308.4497 -88432.3526 -53034.3448 308.5910 -12887.2299 -816.6526 455848.0085 11.2539 15.9755 SMD 1036600 -14.2052 -8.97435 -4.6129 0 0 -130.307 PRESSURE: 1036600 -10809 -71.2279 278.326 -71.2279 -10801.8 209.935 278.847 223.027 -12897.5 GPRESSURE: 1036600 1278.4 135.914 -15.1568 144.013 1046.84 -4.07647 13.5676 -27.0991 -903.004 PRESSAVG: 1036600 780.577 -75.9805 128.229 -75.9805 561.83 56.7896 129.02 65.1345 -1352.66 GPRESSAVG: 1036600 772.798 -54.8798 133.686 -82.6519 553.126 63.6524 118.973 60.581 -1344.43 ENERGY: 1036600 6355.3308 12295.8910 4997.7859 218.8519 -113430.8138 1217.5068 1.4601 0.0000 35108.5776 -53235.4098 307.5995 -88343.9874 -53042.1404 308.0126 -11502.7903 474.0797 455405.4332 -3.4186 -6.1679 SMD 1036700 -14.8385 -8.76815 -4.24036 0 0 -260.074 PRESSURE: 1036700 -11638.3 -65.2345 262.325 -65.2345 -11366 265.303 257.653 282.831 -12952 GPRESSURE: 1036700 545.642 -112.513 280.69 74.0081 663.327 238.542 101.788 172.219 -883.067 PRESSAVG: 1036700 539.212 -19.1574 144.716 -19.1574 673.527 -12.456 143.228 2.99585 -1261.82 GPRESSAVG: 1036700 542.931 -20.9308 153.027 -15.7389 676.359 -11.0297 141.599 8.09103 -1257.12 ENERGY: 1036700 6383.3733 12299.7175 5032.7443 232.4841 -113209.9767 1012.6507 1.5032 0.0000 35042.2547 -53205.2488 307.0184 -88247.5035 -53019.0930 307.6891 -11985.4287 108.6341 455088.8861 -16.3614 -12.6107 SMD 1036800 -15.063 -8.83167 -4.34447 0 0 -224.255 PRESSURE: 1036800 -11292 -41.7811 98.2963 -41.7811 -11812.9 225.44 105.801 235.991 -13533.7 GPRESSURE: 1036800 799.543 -116.027 39.3329 -138.931 589.001 175.21 70.9492 196.2 -1338.44 PRESSAVG: 1036800 606.022 -42.5592 126.053 -42.5592 652.351 94.6951 125.463 108.738 -1252.15 GPRESSAVG: 1036800 604.07 -45.1996 125.108 -44.1973 656.954 98.9886 127.577 110.449 -1256.44 ENERGY: 1036800 6364.7926 12296.5712 5069.8333 238.8949 -113500.8209 1187.1590 2.2754 0.0000 35210.8713 -53130.4233 308.4958 -88341.2946 -52941.4370 308.4966 -12212.8847 16.7005 455174.1421 2.0753 1.5274 SMD 1036900 -14.9476 -9.14154 -4.76784 0 0 -77.5247 PRESSURE: 1036900 -11381.9 -68.0665 188.51 -68.0665 -11740 301.67 192.558 315.692 -13477.6 GPRESSURE: 1036900 1016.83 -71.4453 87.2976 50.6638 733.927 208.597 378.321 176.903 -878.968 PRESSAVG: 1036900 729.822 15.2765 36.6814 15.2765 508.486 140.321 46.0884 151.343 -1211.68 GPRESSAVG: 1036900 733.954 15.9451 25.2349 11.7395 503.993 140.518 45.2603 155.144 -1214.11 ENERGY: 1036900 6336.1222 12220.5435 5031.0116 243.2088 -113349.7318 1105.2550 2.8725 0.0000 35188.9241 -53221.7940 308.3035 -88410.7181 -53036.3078 308.9996 -12199.8172 290.5948 455119.5309 8.8751 7.9462 SMD 1037000 -14.9324 -9.34825 -5.20877 0 -0 75.3058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1037000 -11792.3 -244.667 245.79 -244.667 -12126.3 81.2267 247.799 99.3358 -13787.8 GPRESSURE: 1037000 474.371 -157.206 200.104 -45.8897 21.0965 298.992 398.26 89.6185 -1699.74 PRESSAVG: 1037000 570.327 -31.8302 142.593 -31.8302 519.688 147.583 146.76 161.866 -1103.21 GPRESSAVG: 1037000 577.103 -39.7978 145.091 -28.3517 519.817 143.149 146.334 158.5 -1104.79 TIMING: 1037000 CPU: 23670.5, 0.0229382/step Wall: 23670.5, 0.0229382/step, 31.6228 hours remaining, 176.097656 MB of memory 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 6376.7328 12234.2464 5045.6401 253.4660 -113043.8750 894.5349 1.8498 0.0000 35003.7667 -53233.6382 306.6812 -88237.4049 -53046.6703 308.7918 -12568.7725 -401.4235 456015.5429 -4.3993 -2.6242 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 -14.4601 -9.13827 -5.05636 0 -0 22.0105 PRESSURE: 1037100 -11193.7 -432.736 -414.965 -432.736 -11175.9 -295.787 -412.843 -277.21 -13104 GPRESSURE: 1037100 978.302 -38.2703 -57.7912 -225.421 885.345 63.9151 -102.466 40.8135 -1023.22 PRESSAVG: 1037100 727.509 -61.5451 75.4451 -61.5451 585.85 33.8998 78.6326 53.0406 -1311.75 GPRESSAVG: 1037100 714.682 -58.3751 76.7044 -53.437 579.362 40.1398 76.0474 51.151 -1301.16 ENERGY: 1037100 6422.7324 12304.6677 5034.0417 228.0378 -113478.8466 1230.4578 2.1119 0.0000 35100.6507 -53156.1466 307.5301 -88256.7973 -52977.8056 307.4963 -11824.5468 280.1427 454916.2871 0.5372 -2.3718 SMD 1037200 -14.3139 -9.16131 -4.91067 0 0 -28.9476 PRESSURE: 1037200 -11521.3 -263.396 122.092 -263.396 -11939 -169.521 118.983 -154.083 -12793.3 GPRESSURE: 1037200 792.006 9.38242 229.101 -57.4259 570.698 -46.4 252.629 27.0609 -887.429 PRESSAVG: 1037200 752.606 -149.538 -19.1331 -149.538 443.762 -5.31578 -19.4252 9.5382 -1214.24 GPRESSAVG: 1037200 756.683 -145.831 -9.24447 -152.602 452.491 -6.07461 -24.3169 15.6492 -1222.2 ENERGY: 1037200 6466.8416 12220.7562 5049.2529 256.0428 -113556.4491 1264.9928 2.7922 0.0000 35130.4023 -53165.3682 307.7907 -88295.7705 -52979.0522 308.9246 -12084.5331 158.4249 455066.3067 -5.9571 -4.3425 SMD 1037300 -14.4178 -9.01987 -4.78562 0 0 -72.7378 PRESSURE: 1037300 -11913.9 -125.72 6.67243 -125.72 -12031.4 -18.128 -4.83681 -4.0975 -13265.7 GPRESSURE: 1037300 216.52 45.3739 113.771 -67.8017 270.084 -59.3056 -74.4753 139.793 -1243.25 PRESSAVG: 1037300 661.523 -114.847 42.9066 -114.847 504.329 -55.9048 33.3729 -42.7547 -1150.16 GPRESSAVG: 1037300 661.972 -121.335 40.2853 -116.539 510.707 -58.8009 35.1706 -40.4102 -1148.52 ENERGY: 1037300 6349.9110 12194.6621 5034.1732 242.2225 -113165.3287 944.6802 2.3816 0.0000 35209.4137 -53187.8844 308.4830 -88397.2981 -53004.7485 308.5147 -12403.6672 -252.2157 456060.9743 5.2300 8.0527 SMD 1037400 -14.4744 -8.78806 -4.60638 0 0 -135.351 PRESSURE: 1037400 -11933 -134.442 134.625 -134.442 -12349 -145.174 132.193 -127.989 -14214.6 GPRESSURE: 1037400 348.679 -15.9002 183.573 -146.846 388.176 -39.5509 -114.483 8.3979 -1885.95 PRESSAVG: 1037400 695.461 -162.127 19.0806 -162.127 507.193 -55.0235 16.5269 -36.2436 -1166.39 GPRESSAVG: 1037400 688.898 -166.029 17.7119 -167.538 505.242 -60.3889 23.1994 -41.7404 -1160.43 ENERGY: 1037400 6483.7243 12148.4250 5047.8387 221.9662 -113451.8648 1047.8505 1.6577 0.0000 35252.6505 -53247.7519 308.8618 -88500.4024 -53060.9380 308.5434 -12832.1881 -383.0327 456591.7299 12.0889 11.2371 SMD 1037500 -14.5294 -9.0134 -4.34319 0 0 -227.129 PRESSURE: 1037500 -11386.1 133.811 -240.714 133.811 -11872.8 -267.404 -239.845 -245.9 -13129.8 GPRESSURE: 1037500 935.015 21.5484 -56.4986 -89.7955 917.601 -185.096 -21.3547 12.2885 -663.5 PRESSAVG: 1037500 675.178 -99.1895 65.8864 -99.1895 604.525 -59.535 63.4067 -39.1065 -1265.01 GPRESSAVG: 1037500 681.671 -95.1385 69.6705 -95.7123 603.104 -59.3774 54.7172 -41.9097 -1265.12 ENERGY: 1037500 6318.2739 12159.5411 5066.8648 241.7561 -113782.6390 1457.6960 2.0782 0.0000 35282.7911 -53253.6377 309.1259 -88536.4288 -53067.8990 307.8124 -12129.5797 396.3723 455099.4658 4.8988 6.5522 SMD 1037600 -14.6529 -8.6775 -4.57301 0 0 -147.641 PRESSURE: 1037600 -11815.6 76.5727 -235.118 76.5727 -12297.4 -255.746 -232.948 -229.76 -14309.9 GPRESSURE: 1037600 276.753 -43.9752 -236.264 50.2135 298.636 -216.011 -309.791 -19.6197 -1858.37 PRESSAVG: 1037600 672.457 -119.184 73.7632 -119.184 729.833 -55.9401 71.8854 -31.7202 -1356.15 GPRESSAVG: 1037600 672.85 -124.058 67.2885 -112.907 722.668 -49.6495 70.4882 -24.5168 -1362.98 ENERGY: 1037600 6491.7531 12172.8258 5077.5823 243.8846 -113553.4391 1177.9335 2.9254 0.0000 35193.6641 -53192.8704 308.3450 -88386.5345 -53004.2449 308.4581 -12807.6201 -427.6600 456507.9139 15.3815 10.8472 SMD 1037700 -14.3332 -8.88973 -4.77251 0 0 -78.6824 PRESSURE: 1037700 -10726.6 -278.706 68.2581 -278.706 -11715.1 -124.378 67.227 -108.056 -13422.8 GPRESSURE: 1037700 1353.54 -126.996 -1.81039 -182.635 809.592 -114.845 35.9217 125.05 -1237.11 PRESSAVG: 1037700 682.964 -74.5989 51.595 -74.5989 596.038 -0.742312 52.4373 20.0001 -1224.46 GPRESSAVG: 1037700 679.325 -66.7437 41.9837 -72.2723 589.881 2.30624 63.0256 18.0091 -1228.28 ENERGY: 1037700 6391.0649 12191.3337 4979.3934 242.2385 -113609.9243 1301.2116 2.2737 0.0000 35309.8515 -53192.5571 309.3630 -88502.4086 -53009.0450 309.4317 -11954.8218 308.6750 455498.7591 18.1800 13.6421 SMD 1037800 -14.3247 -8.74758 -4.93445 0 0 -22.7707 PRESSURE: 1037800 -11127.4 -342.251 71.0605 -342.251 -11482.4 -260.99 74.2507 -257.254 -13162.9 GPRESSURE: 1037800 989.311 -257.3 102.667 -71.8559 862.116 -243.278 175.14 -433.049 -1207.45 PRESSAVG: 1037800 788.199 -68.5553 143.564 -68.5553 423.53 -151.357 144.855 -142.191 -1259 GPRESSAVG: 1037800 793.785 -73.1497 148.11 -72.9897 429.622 -149.987 140.757 -138.474 -1256.73 ENERGY: 1037800 6338.1760 12300.9382 5061.5220 240.3958 -113451.3633 1267.5521 2.3179 0.0000 35041.0836 -53199.3776 307.0082 -88240.4612 -53018.7387 309.9918 -11924.2463 214.6597 455481.3922 -15.7574 -11.1092 SMD 1037900 -14.1918 -8.97726 -4.77642 0 0 -78.0179 PRESSURE: 1037900 -11767.1 96.5918 26.0983 96.5918 -11297.8 111.925 36.0552 109.624 -13480 GPRESSURE: 1037900 586.985 43.5893 214.456 171.875 457.716 97.7137 -10.2783 -84.9011 -1579.65 PRESSAVG: 1037900 755.5 -132.16 35.993 -132.16 603.411 1.99594 43.5638 1.5473 -1394.44 GPRESSAVG: 1037900 754.455 -133.572 49.6203 -130.284 592.127 -4.00497 41.1484 -3.21739 -1387.95 ENERGY: 1037900 6328.7469 12232.2762 5052.2848 245.0774 -113412.6810 1102.0873 2.6108 0.0000 35312.4069 -53137.1907 309.3853 -88449.5976 -52951.8395 309.0785 -12181.6269 -178.3157 455946.8085 -11.8437 -13.7904 SMD 1038000 -13.8471 -8.97947 -4.55611 0 0 -154.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1038000 -11124.2 240.548 213.444 240.548 -11159.7 45.0968 216.071 51.9021 -12816.4 GPRESSURE: 1038000 1216.9 142.818 7.75736 102.653 811.868 41.4252 -109.153 63.7969 -678.233 PRESSAVG: 1038000 785.849 21.5915 162.5 21.5915 566.306 -37.5442 168.159 -32.5567 -1301.71 GPRESSAVG: 1038000 783.441 32.4153 163.276 14.572 569.558 -37.7238 178.269 -22.068 -1305.59 TIMING: 1038000 CPU: 23693.4, 0.022838/step Wall: 23693.4, 0.022838/step, 31.4784 hours remaining, 176.097656 MB of memory 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 6405.1411 12256.3203 5073.5256 253.7999 -113568.5852 1311.4746 2.1478 0.0000 35112.7610 -53153.4148 307.6362 -88266.1758 -52967.0616 308.1768 -11700.1026 450.1783 455376.8008 16.8151 15.8032 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 -13.6216 -8.99007 -4.35933 0 0 -223.607 PRESSURE: 1038100 -11538 -372.096 243.371 -372.096 -11704.6 128.766 240.602 133.852 -13748.3 GPRESSURE: 1038100 774.52 -269.77 -30.2005 -63.0947 480.45 221.124 -173.972 -36.6219 -1480.05 PRESSAVG: 1038100 771.625 -71.763 99.8504 -71.763 474.632 -68.3788 105.84 -66.8167 -1308.67 GPRESSAVG: 1038100 771.728 -74.8675 83.1442 -69.7839 492.045 -65.7667 98.6729 -83.6114 -1306.71 ENERGY: 1038100 6448.5702 12174.3036 5049.0683 249.1060 -113451.8563 1151.2633 2.5089 0.0000 35248.9930 -53128.0430 308.8298 -88377.0359 -52948.4141 308.6623 -12330.3043 -75.0258 455448.9648 -20.8045 -14.3138 SMD 1038200 -13.7657 -8.74177 -4.7117 0 0 -101.544 PRESSURE: 1038200 -12201.8 45.9483 82.4443 45.9483 -12058.2 -165.579 85.9027 -159.772 -13908.9 GPRESSURE: 1038200 -35.1162 63.538 -28.1193 -117.873 -5.59303 -107.16 -130.333 53.3836 -1908.87 PRESSAVG: 1038200 713.758 -94.992 100.263 -94.992 596.688 18.8881 99.8254 23.4419 -1295.42 GPRESSAVG: 1038200 710.77 -90.922 112.994 -90.7942 594.355 26.0166 101.412 30.1511 -1292.87 ENERGY: 1038200 6352.1263 12187.0644 5119.9201 240.1394 -113016.4442 928.2821 1.8129 0.0000 35209.4078 -52977.6912 308.4829 -88187.0990 -52782.6473 309.7631 -12722.9571 -649.8598 456234.5016 5.0097 4.0860 SMD 1038300 -14.2837 -8.63823 -5.04955 0 -0 15.476 PRESSURE: 1038300 -11300.9 90.093 -198.46 90.093 -11411 193.134 -199.334 197.163 -13035.5 GPRESSURE: 1038300 851.447 147.234 -172.131 29.6576 967.025 108.352 -153.743 21.2265 -1054.05 PRESSAVG: 1038300 792.039 -18.2988 94.8 -18.2988 653.482 -24.1447 97.9453 -19.0315 -1435.68 GPRESSAVG: 1038300 789.723 -23.3271 93.8454 -14.4961 657.178 -35.0994 101.186 -18.0739 -1440.5 ENERGY: 1038300 6450.3333 12285.1661 5095.4106 253.9744 -113405.6766 1250.8659 1.7805 0.0000 35134.9439 -52933.2019 307.8305 -88068.1458 -52754.3648 309.5041 -11915.7931 254.8079 455015.4172 3.2799 2.1327 SMD 1038400 -14.0556 -8.93238 -4.82177 0 0 -64.0014 PRESSURE: 1038400 -11898.8 111.351 -239.666 111.351 -12477.4 -169.995 -243.517 -155.724 -13819.3 GPRESSURE: 1038400 391.78 58.2356 -13.4288 115.095 95.6944 16.0362 -127.336 -106.348 -1621.05 PRESSAVG: 1038400 679.014 -29.335 93.0228 -29.335 658.162 51.4246 92.6745 62.1113 -1286.85 GPRESSAVG: 1038400 688.673 -32.594 74.0329 -39.1828 652.398 63.4653 95.2851 54.266 -1288.63 ENERGY: 1038400 6361.7521 12168.7083 5047.2522 243.9500 -113078.9885 940.0875 0.9871 0.0000 35375.8344 -52940.4169 309.9411 -88316.2513 -52747.5378 309.4865 -12731.8390 -377.8585 456860.1133 16.7764 17.4817 SMD 1038500 -14.11 -8.73191 -4.64145 0 0 -126.99 PRESSURE: 1038500 -11844.2 -73.1456 -14.5521 -73.1456 -11780.7 48.7588 -3.21254 61.0873 -13051.8 GPRESSURE: 1038500 256.249 -208.676 191.149 -112.72 507.862 30.2185 118.294 -51.4816 -1029.36 PRESSAVG: 1038500 734.943 39.5148 31.6766 39.5148 530.09 2.69269 37.6764 14.0162 -1177.91 GPRESSAVG: 1038500 729.011 47.5701 42.4148 48.5214 529.8 -2.64728 37.4723 18.4455 -1177.93 ENERGY: 1038500 6434.7017 12352.7482 5049.3844 257.4733 -113320.2871 1104.4277 1.4503 0.0000 35108.8100 -53011.2915 307.6016 -88120.1015 -52829.0629 308.7497 -12225.5715 -88.4152 455691.4858 29.0423 26.9601 SMD 1038600 -14.2671 -8.9831 -4.84212 0 0 -57.6251 PRESSURE: 1038600 -10964.8 -17.8693 33.4331 -17.8693 -11219.4 330.354 37.287 334.806 -13475.3 GPRESSURE: 1038600 982.455 -105.145 7.39967 101.814 1155.77 305.989 61.7598 86.5 -1031.17 PRESSAVG: 1038600 682.309 -91.7607 1.51873 -91.7607 700.168 27.1748 9.35218 37.392 -1277.88 GPRESSAVG: 1038600 684.487 -95.7056 4.50573 -95.8944 695.493 23.0251 0.826041 34.7525 -1275.99 ENERGY: 1038600 6410.0882 12247.4828 5067.5344 245.6721 -113601.4544 1333.6515 1.6171 0.0000 35297.6237 -52997.7846 309.2558 -88295.4083 -52802.8395 309.0638 -11886.4859 369.0157 455006.3352 34.8641 34.6649 SMD 1038700 -14.5212 -8.59563 -4.91745 0 0 -31.8043 PRESSURE: 1038700 -11286.3 -438.352 228.957 -438.352 -11960.7 69.9498 229.367 74.4594 -13703.2 GPRESSURE: 1038700 648.071 -63.1769 187.258 -109.387 416.394 -118.815 -7.95784 29.467 -1378.92 PRESSAVG: 1038700 716.398 -78.0514 141.948 -78.0514 524.093 78.6416 141.797 85.479 -1283.07 GPRESSAVG: 1038700 714.937 -78.5689 141.339 -68.3897 530.968 82.8071 133.209 86.6072 -1287.61 ENERGY: 1038700 6470.9941 12327.7174 5030.9139 258.2579 -113062.7469 921.3587 2.2022 0.0000 34984.4076 -53066.8953 306.5116 -88051.3028 -52884.7363 309.5328 -12316.7166 -104.8167 456163.1190 -14.1917 -13.9019 SMD 1038800 -14.2925 -8.75028 -4.48235 0 0 -183.303 PRESSURE: 1038800 -10854.3 -294.329 -50.6326 -294.329 -12000.9 301.154 -48.5868 309.768 -13755.5 GPRESSURE: 1038800 928.709 -221.728 54.7432 -121.486 340.237 200.451 242.228 251.496 -1268.4 PRESSAVG: 1038800 859.784 -81.5484 23.5508 -81.5484 529.481 81.6521 25.7856 88.8381 -1348.82 GPRESSAVG: 1038800 857.096 -79.4723 24.2426 -95.5737 522.83 63.1738 30.6155 96.0469 -1343.91 ENERGY: 1038800 6388.6008 12278.0045 5109.9465 251.9441 -113489.0621 1246.1996 3.4061 0.0000 35150.8820 -53060.0785 307.9702 -88210.9604 -52882.5903 308.6538 -12203.5730 0.1810 455191.3387 13.4827 12.0052 SMD 1038900 -14.3689 -8.81456 -4.1993 0 0 -281.98 PRESSURE: 1038900 -11271.4 -203.203 -26.8305 -203.203 -11734.4 217.736 -17.0785 224.003 -14025.3 GPRESSURE: 1038900 293.033 -175.586 19.7799 -111.935 336.392 116.698 -101.116 82.487 -1726.03 PRESSAVG: 1038900 750.349 -91.4842 98.1689 -91.4842 537.021 93.3816 104.627 97.3726 -1234.79 GPRESSAVG: 1038900 757.507 -91.8629 97.0901 -83.8062 535.535 111.929 114.204 92.69 -1240.75 ENERGY: 1038900 6426.5016 12281.2037 5057.4182 232.2833 -112962.0787 779.9192 3.0842 0.0000 35165.3559 -53016.3126 308.0970 -88181.6685 -52823.1670 308.8878 -12343.6859 -365.5345 456963.0058 17.5266 17.4312 SMD 1039000 -14.459 -8.67838 -4.35363 0 0 -228.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1039000 -11193.6 -127.147 -26.5436 -127.147 -11795 344.265 -21.8363 346.225 -13550.2 GPRESSURE: 1039000 793.01 -275.213 -72.867 -20.8042 343.761 95.5185 83.3737 173.444 -1222.77 PRESSAVG: 1039000 744.633 -119.413 -7.40553 -119.413 523.61 -41.2835 -3.61981 -37.8968 -1316.7 GPRESSAVG: 1039000 742.943 -116.762 -8.76699 -120.178 527.791 -52.9023 -9.32079 -32.8886 -1306.84 TIMING: 1039000 CPU: 23716.3, 0.0229262/step Wall: 23716.3, 0.0229262/step, 31.5936 hours remaining, 176.097656 MB of memory 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 6314.2210 12358.7969 4970.6704 247.0746 -113470.3928 1250.0689 2.5022 0.0000 35306.5203 -53020.5383 309.3338 -88327.0586 -52835.9801 308.9485 -12179.6301 -28.6664 455451.9253 -16.1529 -12.0339 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 -13.8891 -9.18311 -4.41828 0 0 -206.603 PRESSURE: 1039100 -11401.6 406.412 131.802 406.412 -12158.7 -181.665 131.539 -176.969 -13102.2 GPRESSURE: 1039100 640.746 226.227 306.162 293.348 354.952 -27.7409 155.416 -176.662 -1135.53 PRESSAVG: 1039100 844.414 -27.1476 49.6361 -27.1476 382.563 5.22604 52.4628 7.02753 -1215.1 GPRESSAVG: 1039100 848.838 -34.5718 61.5866 -31.351 391.761 10.128 50.3083 -3.46814 -1228.42 ENERGY: 1039100 6437.5760 12244.0371 5008.4758 269.1955 -113447.1856 1107.6241 0.9483 0.0000 35378.8335 -53000.4953 309.9673 -88379.3288 -52812.3494 309.4098 -12220.8294 -46.6109 454374.3390 3.9597 4.0585 SMD 1039200 -13.9911 -9.07246 -4.83689 0 0 -61.5288 PRESSURE: 1039200 -11462.3 -310.189 200.787 -310.189 -11866.9 -149.884 201.457 -142.464 -13864.3 GPRESSURE: 1039200 672.781 -317.904 43.528 -330.389 569.747 -72.962 -38.0815 -177.091 -1488.6 PRESSAVG: 1039200 752.006 -66.942 26.7244 -66.942 548.107 9.58017 26.4711 18.7608 -1340.32 GPRESSAVG: 1039200 744.435 -59.756 13.75 -64.9676 537.751 19.2824 32.6923 10.968 -1335.54 ENERGY: 1039200 6351.1401 12307.9764 5101.3896 251.8138 -113380.0919 1222.1569 0.5760 0.0000 35115.6302 -53029.4088 307.6613 -88145.0390 -52846.7642 309.4909 -12397.8344 -82.0234 454664.6924 -13.4038 -17.7836 SMD 1039300 -14.6005 -9.02388 -4.98348 0 0 -10.9493 PRESSURE: 1039300 -11842.6 -138.228 -216.226 -138.228 -12180.2 -24.7129 -218.145 -20.0338 -13510.8 GPRESSURE: 1039300 579.724 -38.3299 -320.416 -32.0115 138.837 -124.788 -202.843 -104.888 -1050.97 PRESSAVG: 1039300 768.88 -33.2455 -7.65812 -33.2455 526.097 36.121 -8.92141 39.4207 -1309.52 GPRESSAVG: 1039300 773.154 -26.1507 -12.3416 -35.5545 527.742 27.4312 -17.562 56.7139 -1310.42 ENERGY: 1039300 6400.8855 12205.3432 5008.6963 241.0668 -113327.2537 1235.6019 0.7881 0.0000 35205.1545 -53029.7174 308.4457 -88234.8720 -52842.7015 308.8504 -12511.1993 -110.8038 455666.1892 -4.8480 -3.1744 SMD 1039400 -14.721 -8.82012 -4.69269 0 0 -112.315 PRESSURE: 1039400 -10914.7 52.5047 -166.036 52.5047 -11090.8 291.999 -163.322 307.336 -13472.9 GPRESSURE: 1039400 975.554 103.36 -30.9128 150.236 856.73 125.707 -145.859 -30.6247 -901.467 PRESSAVG: 1039400 730.646 -17.4938 -78.9522 -17.4938 424.168 -53.9486 -76.6458 -45.2255 -1066.79 GPRESSAVG: 1039400 733.415 -25.0744 -73.5235 -15.2415 419.559 -56.3279 -70.4723 -40.7515 -1071.29 ENERGY: 1039400 6406.4965 12390.0681 5040.1911 238.4465 -113294.1223 1134.4719 1.2797 0.0000 35024.3304 -53058.8381 306.8614 -88083.1684 -52862.3647 308.4543 -11826.1330 310.2721 454860.6007 29.3397 27.2271 SMD 1039500 -14.9376 -8.85665 -4.61331 0 0 -140.24 PRESSURE: 1039500 -11285.7 306.763 127.575 306.763 -11013.8 100.248 130.69 117.853 -13001.6 GPRESSURE: 1039500 1075.36 117.716 116.945 76.3415 1241.68 70.1523 209.432 35.956 -610.358 PRESSAVG: 1039500 635.028 -9.81546 -128.568 -9.81546 619.353 82.5121 -125.92 100.818 -1205.21 GPRESSAVG: 1039500 632.449 -7.32167 -118.052 -1.34191 624.051 86.1215 -128.855 84.4482 -1199.08 ENERGY: 1039500 6469.6057 12230.2526 4989.3883 244.8189 -113521.0861 1349.8145 1.9602 0.0000 35198.2950 -53036.9509 308.3856 -88235.2460 -52851.1077 308.0640 -11767.0358 568.8923 454352.0265 16.3912 19.1415 SMD 1039600 -14.3716 -8.57275 -4.61162 0 0 -141.174 PRESSURE: 1039600 -12189.6 81.2251 61.9162 81.2251 -11629.2 -178.205 66.1193 -166.661 -13146.4 GPRESSURE: 1039600 373.88 49.9001 26.6123 -86.0433 570.158 -235.357 194.274 107.116 -1337.19 PRESSAVG: 1039600 616.848 -18.316 49.8239 -18.316 604.898 32.8427 52.1608 47.4135 -1330.11 GPRESSAVG: 1039600 618.045 -19.7182 29.3529 -32.4817 603.13 41.4255 60.5006 48.4439 -1331.7 ENERGY: 1039600 6493.0061 12268.4501 5077.1922 230.4389 -113536.4769 1149.0282 2.0513 0.0000 35450.5866 -52865.7234 310.5960 -88316.3100 -52679.8847 309.6810 -12321.7219 -131.0491 454008.7822 -36.1228 -36.8406 SMD 1039700 -13.8799 -8.83896 -4.75902 0 0 -90.3168 PRESSURE: 1039700 -12045.7 36.7868 -170.651 36.7868 -11800 -200.54 -161.617 -191.384 -13458.7 GPRESSURE: 1039700 452.127 13.0778 -65.6946 112.7 397.561 -223.053 44.225 -15.8375 -1547.07 PRESSAVG: 1039700 612.326 -98.9584 -15.5765 -98.9584 749.634 -35.6635 -8.83013 -25.1524 -1391.42 GPRESSAVG: 1039700 612.168 -90.3816 -2.64575 -104.108 750.412 -46.3931 -22.6555 -15.1931 -1395.23 ENERGY: 1039700 6467.2100 12197.5638 5028.0355 251.4209 -113506.9438 1129.1184 1.8836 0.0000 35587.6497 -52844.0619 311.7969 -88431.7116 -52653.9999 310.3324 -12434.8297 -232.4620 455094.7058 -9.8189 -10.8848 SMD 1039800 -14.01 -8.58101 -5.00899 0 0 -3.82509 PRESSURE: 1039800 -11351.1 -287.343 109.496 -287.343 -11585 238.704 123.401 246.007 -13033.3 GPRESSURE: 1039800 600.171 -220.328 125.855 -217.696 528.235 320.764 78.9478 99.7604 -1214.38 PRESSAVG: 1039800 668.702 0.0884723 0.369245 0.0884723 768.149 -19.0621 13.8645 -10.6514 -1321.59 GPRESSAVG: 1039800 661.052 -17.4489 6.69352 16.3435 771.364 -9.52437 16.1197 -15.9131 -1321.38 ENERGY: 1039800 6369.8765 12312.6206 5041.5223 246.3689 -113180.2501 1028.8928 1.5660 0.0000 35248.7799 -52930.6230 308.8279 -88179.4029 -52735.1559 310.2070 -11989.8108 -28.6565 455693.8732 38.4194 37.0127 SMD 1039900 -14.1691 -9.10806 -5.19398 0 -0 60.0923 PRESSURE: 1039900 -11223.3 -109.239 36.55 -109.239 -11220.8 120.467 38.5715 118.543 -13543.2 GPRESSURE: 1039900 963.781 -103.373 -7.22039 -15.0821 811.762 100.154 -157.848 -0.596018 -1369.86 PRESSAVG: 1039900 528.815 8.63641 4.52759 8.63641 737.35 44.0544 14.4421 49.1397 -1319.61 GPRESSAVG: 1039900 535.974 13.4713 8.77611 -0.598762 731.231 34.3513 10.5016 43.3407 -1310.36 ENERGY: 1039900 6457.3037 12251.0941 5029.1116 247.2230 -113474.2685 1180.4423 2.6377 0.0000 35245.9617 -53060.4944 308.8032 -88306.4561 -52870.1256 309.3900 -11995.7535 135.2282 454485.3972 -17.8135 -14.3842 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1040000 -14.565 -9.07186 -4.78077 0 0 -83.8034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1040000 -11459.9 -145.414 12.2541 -145.414 -11495 63.769 13.8835 61.8987 -13540 GPRESSURE: 1040000 962.36 -46.04 -79.1452 -106.387 780.164 76.6724 -171.642 -167.313 -1135.88 PRESSAVG: 1040000 656.935 -7.06097 -35.3828 -7.06097 743.354 21.6746 -35.2354 17.983 -1296.5 GPRESSAVG: 1040000 655.948 -6.67747 -55.5217 -8.44086 736.501 24.3903 -10.839 16.6771 -1296.95 TIMING: 1040000 CPU: 23739.2, 0.02289/step Wall: 23739.2, 0.02289/step, 31.5374 hours remaining, 176.097656 MB of memory 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 6458.3962 12309.5700 5036.4291 250.6422 -113423.0689 1117.1998 2.6791 0.0000 35156.7358 -53091.4167 308.0215 -88248.1526 -52912.5415 309.2227 -12164.9552 202.2157 453913.7107 34.5967 31.8327 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 -14.5383 -9.2153 -4.25623 0 0 -266.37 PRESSURE: 1040100 -11847.3 -127.132 61.9287 -127.132 -11798.4 -89.9531 63.7868 -70.4011 -13809.8 GPRESSURE: 1040100 495.163 -138.298 212.416 -79.4235 777.936 -86.9849 177.154 -78.5694 -1427.34 PRESSAVG: 1040100 648.766 2.12688 56.924 2.12688 605.344 41.7164 57.0953 50.7796 -1290.64 GPRESSAVG: 1040100 645.154 2.07748 70.4743 -6.35965 617.339 37.2135 40.8254 53.1208 -1290.16 ENERGY: 1040100 6533.1203 12266.9608 5082.2417 239.2866 -113369.1568 1054.3018 3.0590 0.0000 35135.0317 -53055.1549 307.8313 -88190.1867 -52869.1271 308.5257 -12485.1680 -51.4129 454406.2005 -12.1749 -9.2238 SMD 1040200 -14.0526 -8.95049 -4.36361 0 0 -229.417 PRESSURE: 1040200 -11547.3 -134.815 -180.198 -134.815 -11692.5 178.49 -175.402 200.329 -13317.1 GPRESSURE: 1040200 656.727 -233.898 2.6623 -112.674 552.372 51.2342 -97.183 153.705 -1180.28 PRESSAVG: 1040200 642.632 -129.128 114.361 -129.128 704.592 -20.2711 117.586 0.602616 -1348.33 GPRESSAVG: 1040200 645.864 -124.565 114.095 -119.678 705.547 -10.9181 124.044 -2.1181 -1356.29 ENERGY: 1040200 6441.3306 12225.5287 5092.0991 243.4138 -113116.9306 956.6749 2.5019 0.0000 35060.6989 -53094.6825 307.1800 -88155.3815 -52915.6186 309.0000 -12185.6350 9.6064 455901.3613 -0.3688 -1.6259 LDB: ============= START OF LOAD BALANCING ============== 23752.4 LDB: ============== END OF LOAD BALANCING =============== 23752.4 SMD 1040300 -14.211 -9.15153 -4.82323 0 0 -70.0928 PRESSURE: 1040300 -12033.5 -202.489 -42.4956 -202.489 -12146.6 51.573 -37.512 74.898 -13344.4 GPRESSURE: 1040300 103.538 -282.363 121.034 -268.401 295.993 -166.938 37.8502 -104.623 -1438.29 PRESSAVG: 1040300 568.126 -149.018 174.928 -149.018 608.119 17.9961 179.26 41.9239 -1202 GPRESSAVG: 1040300 562.649 -151.06 160.868 -143.85 603.009 10.8397 176.851 54.0961 -1206.69 ENERGY: 1040300 6404.6855 12237.0124 5071.9726 241.1125 -113251.1449 1031.3959 2.7538 0.0000 35201.0602 -53061.1521 308.4098 -88262.2123 -52879.2389 308.7384 -12508.1648 -346.2517 456154.1070 -8.5845 -13.6766 LDB: ============= START OF LOAD BALANCING ============== 23754.7 LDB: TIME 23754.7 LOAD: AVG 1.56836 MAX 1.612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28803 LDB: TIME 23754.7 LOAD: AVG 1.56836 MAX 1.612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28803 LDB: ============== END OF LOAD BALANCING =============== 23754.7 SMD 1040400 -14.825 -8.5801 -5.14951 0 -0 42.9084 PRESSURE: 1040400 -11684.2 -4.53844 60.114 -4.53844 -12068.8 -82.7182 60.7912 -66.7262 -13185.4 GPRESSURE: 1040400 432.68 -252.82 128.955 96.7793 471.925 -258.564 -52.1811 -163.997 -1202.02 PRESSAVG: 1040400 602.269 -52.0672 89.7031 -52.0672 624.356 -12.8822 93.989 8.79321 -1211.67 GPRESSAVG: 1040400 593.434 -59.7565 91.7097 -51.7729 633.564 -14.8573 96.7383 10.266 -1206.15 ENERGY: 1040400 6413.8927 12151.3544 5065.5723 252.0748 -113335.6974 1099.5887 2.0019 0.0000 35262.3658 -53088.8468 308.9469 -88351.2126 -52898.7591 309.5048 -12312.7960 -99.1381 455574.1275 4.9836 6.9507 SMD 1040500 -14.8114 -8.9697 -5.26024 0 -0 81.0258 PRESSURE: 1040500 -11394 20.1547 95.725 20.1547 -11327.2 40.2383 93.1176 55.2325 -12847.2 GPRESSURE: 1040500 735.842 -95.1676 -50.0927 -273.416 1041.71 -186.371 16.5219 -272.589 -954.998 PRESSAVG: 1040500 595.131 -18.5699 140.544 -18.5699 689.65 -76.2282 138.712 -62.2213 -1245.19 GPRESSAVG: 1040500 608.101 -6.66422 147.141 -24.8901 681.507 -81.208 121.535 -63.823 -1246.72 ENERGY: 1040500 6429.3189 12223.8056 5069.6475 259.3319 -113517.0114 1419.7446 3.4639 0.0000 34982.3182 -53129.3808 306.4933 -88111.6990 -52950.0619 308.5765 -11856.1101 274.1835 455302.8460 13.1982 14.2967 SMD 1040600 -14.6994 -8.91314 -5.07646 0 -0 16.8342 PRESSURE: 1040600 -11122.1 207.577 4.25666 207.577 -11717.3 61.3971 9.65181 72.8032 -13158.5 GPRESSURE: 1040600 935.676 133.479 -51.6659 77.8992 578.603 47.2897 34.6447 80.7733 -1171.03 PRESSAVG: 1040600 594.936 -12.7535 31.5604 -12.7535 577.769 -78.8783 34.4269 -69.0707 -1200.34 GPRESSAVG: 1040600 597.811 -24.1417 22.2895 5.39657 575.944 -68.9343 46.294 -74.0365 -1199.27 ENERGY: 1040600 6458.4544 12183.0021 5109.5118 244.8726 -113257.1278 1101.1624 2.9793 0.0000 34952.7249 -53204.4203 306.2340 -88157.1452 -53021.1454 307.9805 -11999.2930 114.4175 456823.2009 -9.2116 -8.5050 SMD 1040700 -14.675 -9.24055 -4.73206 0 0 -103.155 PRESSURE: 1040700 -12365 333.124 -38.8125 333.124 -11881.6 -606.038 -23.0313 -595.075 -14366.4 GPRESSURE: 1040700 -131.41 -52.1475 160.784 96.1277 77.6006 -381.245 -5.9586 -341.493 -2046.17 PRESSAVG: 1040700 677.523 -8.05331 -24.5432 -8.05331 654.415 -143.404 -13.6765 -131.108 -1284.86 GPRESSAVG: 1040700 676.038 4.49884 -15.7877 -23.4866 655.184 -144.203 -6.87685 -109.196 -1278.63 ENERGY: 1040700 6514.9722 12135.3324 5044.1609 258.7576 -113316.7468 1129.5521 2.7070 0.0000 35152.2793 -53078.9852 307.9824 -88231.2645 -52892.7990 307.6084 -12870.9960 -699.9934 456802.2855 15.6938 17.5299 SMD 1040800 -14.7942 -9.20042 -4.73489 0 0 -102.52 PRESSURE: 1040800 -11834.6 -152.587 38.9474 -152.587 -11877.4 -87.6951 52.8926 -70.0515 -13248.8 GPRESSURE: 1040800 728.485 -125.51 78.2902 -86.861 399.969 -182.406 82.555 -193.964 -1191.77 PRESSAVG: 1040800 685.163 -72.8414 22.2493 -72.8414 515.07 -126.224 37.2635 -110.792 -1186.46 GPRESSAVG: 1040800 690.93 -77.413 14.6016 -65.3419 519.472 -132.213 32.636 -127.901 -1194.71 ENERGY: 1040800 6435.9841 12135.1430 5104.1965 240.9809 -113472.8470 1341.9963 2.6684 0.0000 35314.6088 -52897.2690 309.4046 -88211.8778 -52706.6040 308.6239 -12320.2818 -21.1037 456618.5881 4.5906 5.2296 SMD 1040900 -15.0038 -9.42001 -4.78782 0 0 -84.4804 PRESSURE: 1040900 -11330 -103.148 -34.666 -103.148 -11289 -194.122 -21.4355 -184.64 -13621.5 GPRESSURE: 1040900 917.708 -65.6866 -37.9278 -69.8288 1086.2 -31.5002 -148.442 -19.9227 -1392.85 PRESSAVG: 1040900 569.259 -29.4399 -30.821 -29.4399 649.011 -141.654 -16.2201 -127.933 -1229.15 GPRESSAVG: 1040900 558.578 -28.4598 -15.6534 -30.9831 650.476 -140.439 -20.7624 -126.851 -1223.99 ENERGY: 1040900 6402.4095 12188.8976 5066.7482 252.6651 -113677.4416 1457.7440 1.4912 0.0000 35476.9125 -52830.5736 310.8266 -88307.4860 -52641.8102 309.1082 -12080.1918 203.6854 456805.0893 -3.6257 -4.9800 SMD 1041000 -14.7811 -9.08322 -5.10012 0 -0 23.6657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1041000 -11702.7 362.183 -250.098 362.183 -11683.6 100.141 -236.291 95.1647 -13900.8 GPRESSURE: 1041000 483.447 138.439 -250.635 224.787 439.619 -0.396405 -200.477 27.3636 -1686.34 PRESSAVG: 1041000 681.896 -53.6403 118.453 -53.6403 613.458 -106.744 129.519 -102.379 -1294.8 GPRESSAVG: 1041000 679.563 -56.7915 104.245 -46.5699 608.98 -105.548 128.545 -99.1516 -1291.23 TIMING: 1041000 CPU: 23762.1, 0.0228833/step Wall: 23762.1, 0.0228833/step, 31.5218 hours remaining, 176.097656 MB of memory 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 6405.5549 12455.8185 5062.6116 269.8309 -113320.0544 1284.5315 1.4897 0.0000 35046.0155 -52794.2017 307.0514 -87840.2172 -52609.4412 309.3926 -12429.0248 -254.4238 456377.3654 0.1859 -0.8969 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 -14.2355 -9.34217 -5.02407 0 0 -3.10377 PRESSURE: 1041100 -11165.9 333.655 353.833 333.655 -11351.8 1.50755 363.757 2.72896 -13107.2 GPRESSURE: 1041100 877.93 190.628 237.707 222.41 711.145 91.7157 244.099 26.0627 -1044.2 PRESSAVG: 1041100 702.594 -54.9563 75.0333 -54.9563 602.958 -74.3068 87.5692 -77.9594 -1230.77 GPRESSAVG: 1041100 704.849 -59.9045 80.501 -58.8658 599.417 -66.1784 90.3435 -86.7851 -1231.83 ENERGY: 1041100 6341.4648 12271.9685 5050.8104 234.0153 -113234.4939 1179.3020 1.1571 0.0000 35335.9620 -52819.8137 309.5917 -88155.7757 -52625.3067 309.9606 -11874.9611 181.6235 456574.0220 24.9266 24.1444 SMD 1041200 -13.935 -9.22328 -5.10595 0 -0 24.9965 PRESSURE: 1041200 -11407.7 -163.277 557.159 -163.277 -11394.8 -105.033 570.875 -101.169 -13055.5 GPRESSURE: 1041200 905.425 -188.646 94.0749 -299.396 936.106 41.3341 289.136 -91.3131 -1005.73 PRESSAVG: 1041200 554.419 -16.4747 224.392 -16.4747 645.986 -48.5701 236.206 -43.7341 -1233.61 GPRESSAVG: 1041200 554.96 -17.3996 218.659 -22.5416 651.159 -43.584 233.198 -36.9881 -1233.73 ENERGY: 1041200 6369.6312 12311.1547 5010.2060 255.9448 -113418.6144 1286.2227 1.6560 0.0000 35427.7547 -52756.0443 310.3960 -88183.7990 -52562.5867 309.7853 -11952.6759 278.6001 455608.2377 -11.0671 -9.2023 SMD 1041300 -13.7907 -9.09669 -4.94861 0 0 -30.0105 PRESSURE: 1041300 -11725.2 284.404 -124.47 284.404 -11591.2 -94.181 -112.974 -84.1023 -13100 GPRESSURE: 1041300 461.069 115.888 -95.9827 139.801 675.795 85.0605 -52.0861 -5.68372 -1047.81 PRESSAVG: 1041300 597.7 43.5704 202.85 43.5704 553.429 -114.272 216.171 -105.452 -1091.72 GPRESSAVG: 1041300 602.822 47.6338 204.288 38.0936 552.172 -118.662 222.373 -117.668 -1091.69 ENERGY: 1041300 6340.1351 12296.3574 5022.6264 239.5083 -113385.8823 1270.7956 2.6109 0.0000 35452.5620 -52761.2866 310.6133 -88213.8486 -52564.4254 310.9333 -12138.7933 29.6860 456442.6248 19.8026 21.0998 SMD 1041400 -14.2938 -8.983 -4.73045 0 0 -106.146 PRESSURE: 1041400 -12025 184.525 -191.936 184.525 -11846.1 -553.364 -182.07 -546.77 -13694.5 GPRESSURE: 1041400 32.3639 161.585 -23.8115 -45.4807 350.635 -213.938 39.2903 -310.178 -1541.58 PRESSAVG: 1041400 557.373 58.7243 114.377 58.7243 628.099 -142.109 127.043 -136.88 -1098.07 GPRESSAVG: 1041400 556.986 53.931 126.133 73.7346 632.792 -145.831 120.251 -134.635 -1101.26 ENERGY: 1041400 6483.8659 12309.2431 5023.9411 259.8819 -113285.6277 1095.7503 1.1108 0.0000 35360.5981 -52751.2365 309.8076 -88111.8347 -52559.0841 310.3462 -12521.8999 -386.1921 457090.8336 29.1334 29.5076 SMD 1041500 -14.281 -8.84983 -4.79262 0 0 -84.8974 PRESSURE: 1041500 -11306.9 -37.8455 370.274 -37.8455 -11843.9 -147.256 379.509 -138.008 -13425.4 GPRESSURE: 1041500 836.379 -87.1094 336.776 -29.3302 705.787 -43.4533 432.62 -34.4193 -1384.8 PRESSAVG: 1041500 607.844 -10.7862 69.4191 -10.7862 582.59 -73.8646 78.3023 -65.3538 -1195.45 GPRESSAVG: 1041500 611.307 -4.28986 61.7074 -26.4812 583.159 -76.7994 82.109 -46.552 -1197.24 ENERGY: 1041500 6363.5590 12280.9997 5036.7515 249.6735 -113435.6671 1296.7156 0.8192 0.0000 35421.1578 -52785.9909 310.3382 -88207.1486 -52594.2558 310.1582 -12192.1011 52.4570 457107.4974 -1.6714 -0.9245 SMD 1041600 -14.1588 -9.12954 -5.03693 0 0 -0.372221 PRESSURE: 1041600 -10975.6 0.476499 438.995 0.476499 -10816.3 98.5153 445.288 115.835 -12907.3 GPRESSURE: 1041600 1167.24 -2.02182 337.327 -233.771 1302.78 25.9033 331.29 -7.07856 -830.341 PRESSAVG: 1041600 612.409 10.2693 278.914 10.2693 504.701 -92.2633 286.595 -81.1938 -1138.24 GPRESSAVG: 1041600 607.571 6.93195 290.058 15.3839 494.36 -83.8324 279.827 -96.7244 -1138.77 ENERGY: 1041600 6395.4588 12265.1359 5017.7556 250.9084 -113509.8556 1502.8778 1.1019 0.0000 35347.4727 -52729.1444 309.6926 -88076.6171 -52544.8498 309.6323 -11566.4133 546.5574 456901.2477 -7.0421 -12.2807 SMD 1041700 -14.3779 -8.99155 -5.22232 0 -0 63.686 PRESSURE: 1041700 -11645.4 -232.511 245.619 -232.511 -12181.6 -130.366 255.855 -113.004 -13292.3 GPRESSURE: 1041700 197.614 -133.501 59.5609 -271.984 117.256 -149.37 128.949 -138.018 -1574.91 PRESSAVG: 1041700 561.037 -83.9648 145.626 -83.9648 529.348 -66.2264 152.921 -47.3614 -1187.95 GPRESSAVG: 1041700 553.763 -91.3861 132.634 -78.4179 534.4 -58.6399 162.404 -48.0098 -1189.29 ENERGY: 1041700 6551.0288 12408.2736 5114.3167 240.2029 -113045.6364 1019.1987 1.8526 0.0000 34938.6326 -52772.1305 306.1106 -87710.7631 -52589.3483 309.7609 -12373.1018 -420.0140 457764.2484 -32.5200 -33.7102 SMD 1041800 -13.6913 -8.87552 -5.34962 0 -0 107.561 PRESSURE: 1041800 -11507.8 -29.252 301.752 -29.252 -11590.1 -117.572 305.063 -101.687 -13150.9 GPRESSURE: 1041800 445.794 -65.8331 252.064 -65.9664 697.999 -36.1654 124.564 -131.274 -1031.37 PRESSAVG: 1041800 508.915 -113.439 233.735 -113.439 570.881 -146.737 238.462 -130.271 -1053.3 GPRESSAVG: 1041800 517.235 -109.398 231.451 -108.937 571.91 -163.242 231.555 -124.598 -1046.07 ENERGY: 1041800 6506.8741 12269.1592 5052.1746 280.7278 -113494.0854 1279.4798 1.2098 0.0000 35284.2837 -52820.1763 309.1389 -88104.4600 -52636.1852 309.7757 -12082.9471 37.4741 456997.9272 8.8327 14.3576 SMD 1041900 -13.5945 -8.27907 -5.2482 0 -0 71.9789 PRESSURE: 1041900 -11131.6 306.312 112.962 306.312 -11519.4 -283.058 121.906 -272.031 -12707 GPRESSURE: 1041900 919.787 338.854 40.3954 -37.4946 624.328 -94.5471 -52.6265 -119.617 -824.469 PRESSAVG: 1041900 586.961 -27.7006 129.727 -27.7006 536.206 -52.3627 135.622 -35.3315 -1169.68 GPRESSAVG: 1041900 588.591 -25.9582 131.929 -36.7313 537.306 -47.5721 132.275 -38.7038 -1174.95 ENERGY: 1041900 6454.0597 12318.2417 5047.6911 233.1775 -113541.1917 1392.7795 1.4763 0.0000 35323.2181 -52770.5477 309.4801 -88093.7658 -52582.7821 310.3058 -11785.9614 239.8822 456833.6229 -15.5053 -16.3521 SMD 1042000 -13.9471 -8.82004 -5.03923 0 0 -0.963257 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1042000 -11690.6 4.80427 231.666 4.80427 -11408.5 -336.237 240.838 -322.254 -12820.6 GPRESSURE: 1042000 635.326 -59.2114 345.313 -187.933 492.638 -263.291 224.805 -52.3925 -1103.58 PRESSAVG: 1042000 553.618 -11.1307 166.722 -11.1307 544.893 -154.843 175.875 -140.404 -1185.68 GPRESSAVG: 1042000 557.257 -17.796 173.388 -9.79403 539.494 -147.196 180.464 -138.205 -1188.02 TIMING: 1042000 CPU: 23785, 0.0229777/step Wall: 23785, 0.0229777/step, 31.6454 hours remaining, 176.097656 MB of memory 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 6302.9501 12371.5464 5057.0256 258.2377 -113290.9155 1173.8070 2.4448 0.0000 35305.0000 -52819.9039 309.3205 -88124.9039 -52627.6019 309.9665 -11973.2366 8.1292 457639.9206 -29.0560 -30.4234 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 -14.5614 -9.48448 -4.82637 0 0 -75.2561 PRESSURE: 1042100 -11207.2 308.828 335.285 308.828 -11831.8 -521.921 351.192 -504.66 -13376.6 GPRESSURE: 1042100 783.344 121.683 370.494 75.4271 564.749 -340.656 332.412 -268.362 -1381.83 PRESSAVG: 1042100 552.822 93.2666 172.94 93.2666 681.458 -118.64 184.575 -102.532 -1228.5 GPRESSAVG: 1042100 550.669 98.2866 168.756 90.829 688.671 -127.057 187.786 -103.43 -1221.02 ENERGY: 1042100 6493.4508 12340.0723 5047.4831 258.5975 -113544.9964 1420.0135 3.4273 0.0000 35268.9543 -52712.9976 309.0046 -87981.9519 -52528.3327 310.0616 -12138.5156 -11.2453 457275.5506 1.9269 6.1082 SMD 1042200 -14.4171 -9.25543 -4.42258 0 0 -215.877 PRESSURE: 1042200 -11416 -145.095 224.424 -145.095 -12030.4 -100.985 241.53 -78.8005 -13555.4 GPRESSURE: 1042200 739.423 -179.06 277.493 -91.3506 300.048 -28.2139 175.064 166.893 -1625.92 PRESSAVG: 1042200 597.774 48.5545 106.44 48.5545 587.241 19.2868 124.105 38.8295 -1173.33 GPRESSAVG: 1042200 595.591 53.919 101.048 61.7049 582.336 19.2707 125.132 30.5872 -1172.76 ENERGY: 1042200 6416.3058 12252.7914 5146.0228 240.0909 -113508.8628 1290.2329 3.6418 0.0000 35447.9049 -52711.8724 310.5725 -88159.7773 -52512.4822 310.5507 -12333.9271 -195.4816 457894.4213 3.8950 1.7215 SMD 1042300 -14.397 -9.08116 -4.32615 0 0 -249.724 PRESSURE: 1042300 -11379 -283.095 -45.4407 -283.095 -11706.9 75.4658 -26.4369 93.8389 -12434.1 GPRESSURE: 1042300 1090.1 -306.471 94.8807 -143.269 783.561 6.14321 -39.1889 -70.0486 -365.418 PRESSAVG: 1042300 587.22 23.5064 13.666 23.5064 623.24 -115.192 30.323 -93.5169 -1243.16 GPRESSAVG: 1042300 594.354 22.325 15.3531 15.4631 628.509 -104.956 29.9657 -94.1999 -1246.15 ENERGY: 1042300 6369.4885 12133.0190 5068.6220 245.9114 -113440.4884 1322.9312 3.0192 0.0000 35489.0560 -52808.4412 310.9330 -88297.4971 -52616.1037 310.2697 -11839.9851 502.7484 456147.4817 -10.8998 -7.7607 SMD 1042400 -14.3844 -9.25274 -4.86597 0 0 -62.5423 PRESSURE: 1042400 -11911.5 -218.806 -17.519 -218.806 -11748 -3.78007 10.2552 9.58857 -13250.5 GPRESSURE: 1042400 477.838 -271.013 82.4446 -23.7376 644.722 -167.534 -43.066 -167.014 -1254.45 PRESSAVG: 1042400 603.066 0.203635 -10.1755 0.203635 658.031 -54.1289 13.442 -37.6683 -1277.3 GPRESSAVG: 1042400 596.892 -0.143095 -13.5864 0.112922 651.602 -62.5788 16.2653 -30.6493 -1268.4 ENERGY: 1042400 6451.4632 12251.9108 5066.1486 258.3874 -113519.9358 1392.3549 3.9843 0.0000 35374.2430 -52721.4436 309.9271 -88095.6866 -52535.4727 310.7377 -12303.3328 -43.9626 456158.8318 -5.4000 -6.6357 SMD 1042500 -14.0247 -9.19558 -5.26954 0 -0 77.3105 PRESSURE: 1042500 -11180.4 108.538 -227.818 108.538 -11563.7 -147.832 -210.516 -144.552 -12959.9 GPRESSURE: 1042500 988.046 -65.4304 -55.4885 26.9964 822.264 -142.218 -368.044 -119.772 -666.884 PRESSAVG: 1042500 662.482 88.6023 6.73731 88.6023 432.043 -100.523 31.0169 -90.6479 -1083.07 GPRESSAVG: 1042500 663.798 77.0455 16.4176 92.9741 422.235 -97.3248 27.3534 -85.4473 -1088.24 ENERGY: 1042500 6455.7507 12220.1128 5056.9776 256.8068 -113068.4346 1014.4588 2.6859 0.0000 35327.1117 -52734.5303 309.5142 -88061.6420 -52541.5581 310.1263 -11901.3478 381.1422 456882.4481 3.8187 -0.7366 SMD 1042600 -13.5163 -8.88076 -5.26593 0 -0 75.7069 PRESSURE: 1042600 -12125.7 94.0817 -30.933 94.0817 -11853.5 -187.284 -19.9444 -192.426 -13670.3 GPRESSURE: 1042600 43.8011 -92.2216 114.723 67.9692 335.866 -195.751 92.9663 -175.002 -1514.13 PRESSAVG: 1042600 532.405 56.079 41.0007 56.079 550.067 -46.3541 53.9936 -48.7245 -1095 GPRESSAVG: 1042600 537.692 65.8594 41.0973 52.2572 554.861 -55.8714 50.1045 -55.3143 -1096.55 ENERGY: 1042600 6454.9589 12184.3683 5066.9954 259.9116 -113110.5583 972.1167 1.8325 0.0000 35355.4577 -52814.9171 309.7625 -88170.3749 -52623.0220 309.5642 -12549.8277 -378.1546 457232.1391 -4.1776 -1.3322 SMD 1042700 -13.2573 -8.47013 -5.05987 0 -0 3.77679 PRESSURE: 1042700 -11304.2 302.717 79.3035 302.717 -10939.1 -205.875 95.7801 -209.985 -13169.6 GPRESSURE: 1042700 924.607 154.28 101.873 157.398 1107.22 69.2408 246.438 -5.97874 -1040.1 PRESSAVG: 1042700 592.767 165.043 100.666 165.043 722.785 6.12913 113.9 2.6883 -1284.57 GPRESSAVG: 1042700 587.242 167.09 100.895 155.471 727.669 14.9495 121.83 4.69602 -1279.74 ENERGY: 1042700 6407.4102 12237.0793 5061.2111 254.3738 -113832.0396 1467.1718 1.7579 0.0000 35553.7154 -52849.3201 311.4995 -88403.0355 -52666.5582 310.3872 -11804.2906 330.5758 454994.8017 10.3262 11.7229 SMD 1042800 -13.4316 -8.74761 -4.6021 0 0 -155.598 PRESSURE: 1042800 -11683.8 -5.68926 204.017 -5.68926 -10743.5 -326.66 221.346 -327.007 -12854 GPRESSURE: 1042800 749.893 -23.223 375.655 -154.99 1057.24 -387.424 280.849 -368.785 -736.362 PRESSAVG: 1042800 551.16 54.2673 36.111 54.2673 659.799 -82.3983 54.7886 -84.2816 -1235.97 GPRESSAVG: 1042800 556.427 62.8975 31.709 49.4585 660.39 -86.5858 48.0454 -83.6648 -1247.14 ENERGY: 1042800 6487.3156 12229.7138 5082.1618 255.8040 -113069.3282 1232.3554 2.6035 0.0000 34918.8261 -52860.5481 305.9370 -87779.3741 -52685.0330 310.0768 -11760.4693 356.9252 456129.6657 -8.3355 -10.1073 SMD 1042900 -13.3082 -9.41463 -4.57116 0 0 -166.695 PRESSURE: 1042900 -12131.4 -36.5896 314.067 -36.5896 -11461.8 -200.045 321.769 -190.727 -13595 GPRESSURE: 1042900 363.708 23.7444 325.733 108.401 514.892 27.8404 317.874 -281.038 -1578.86 PRESSAVG: 1042900 508.515 -57.2904 96.8536 -57.2904 689.385 -35.6108 108.635 -31.0077 -1248.33 GPRESSAVG: 1042900 508.075 -66.0083 95.677 -51.5273 683.394 -34.0306 97.5117 -39.3627 -1245.77 ENERGY: 1042900 6405.0830 12340.9524 5014.8656 263.1823 -113348.6774 1199.8045 2.4226 0.0000 35228.6283 -52893.7387 308.6513 -88122.3670 -52703.6274 309.5483 -12396.0869 -233.4203 455080.9509 -16.8108 -18.1012 SMD 1043000 -13.5941 -8.97716 -4.59509 0 0 -158.729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1043000 -11860.1 12.5158 -229.133 12.5158 -11379.4 -119.564 -218.335 -98.7314 -13707.3 GPRESSURE: 1043000 283.529 118.736 -263.468 5.69264 538.415 47.7575 106.974 -97.5343 -1734.33 PRESSAVG: 1043000 490.303 -68.7841 122.312 -68.7841 641.344 -101.951 131.237 -87.7407 -1140.04 GPRESSAVG: 1043000 482.292 -69.7058 122.22 -53.9689 645.916 -95.9932 144.5 -80.4341 -1136.53 TIMING: 1043000 CPU: 23808, 0.0229125/step Wall: 23808, 0.0229125/step, 31.5493 hours remaining, 176.097656 MB of memory 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 6432.2162 12314.3032 5095.2597 247.7532 -113052.0535 861.2027 2.7672 0.0000 35207.8904 -52890.6609 308.4696 -88098.5513 -52712.0198 309.2920 -12315.6024 -304.1303 456399.0465 -2.7971 -2.7736 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 -14.6313 -9.84586 -4.65691 0 0 -137.599 PRESSURE: 1043100 -11795.3 -274.442 89.3287 -274.442 -11008.9 10.5928 94.7211 28.2918 -13372.9 GPRESSURE: 1043100 515.453 -278.498 8.33571 -237.987 976.934 -5.91038 24.7608 39.7896 -1225.01 PRESSAVG: 1043100 428.409 -53.1619 70.1276 -53.1619 686.838 -49.3288 79.2669 -29.8964 -1211.4 GPRESSAVG: 1043100 434.628 -47.635 65.239 -64.0691 685.918 -52.7095 81.0591 -33.3082 -1213.63 ENERGY: 1043100 6415.5886 12372.1028 5029.9664 259.3398 -113661.4244 1368.8238 3.3826 0.0000 35366.6231 -52845.5971 309.8604 -88212.2203 -52658.8620 310.0320 -12059.0387 89.1269 455093.4906 -32.0499 -31.0275 SMD 1043200 -14.5798 -9.1494 -4.96659 0 0 -30.3666 PRESSURE: 1043200 -11650 274.558 332.027 274.558 -10953.9 334.299 341.657 355.733 -13524.4 GPRESSURE: 1043200 897.101 279.703 317.562 221.504 1060.33 270.985 379.86 150.571 -1141.3 PRESSAVG: 1043200 491.942 27.8881 209.16 27.8881 686.298 19.7554 219.311 44.0566 -1181.95 GPRESSAVG: 1043200 482.582 31.3365 218.745 25.163 689.202 20.2665 209.429 37.5053 -1186.09 ENERGY: 1043200 6424.6407 12128.1275 5060.7392 250.7697 -113432.1154 1262.5427 3.1012 0.0000 35379.9508 -52922.2435 309.9771 -88302.1942 -52727.4717 310.8689 -12042.7602 272.0452 455153.1094 -1.2368 -4.7683 SMD 1043300 -14.0527 -8.86512 -5.01543 0 0 -13.7479 PRESSURE: 1043300 -11837.3 98.2431 229.955 98.2431 -11694.9 100.863 232.048 110.077 -13275.5 GPRESSURE: 1043300 528.793 32.8496 117.895 54.0234 558.272 -109.358 135.255 -28.7983 -1302.48 PRESSAVG: 1043300 504.272 -2.15951 78.9723 -2.15951 599.935 -14.8525 84.1026 1.02146 -1102.77 GPRESSAVG: 1043300 507.139 -13.3301 79.1145 9.10714 602.3 -23.6173 82.3738 5.39779 -1097.84 ENERGY: 1043300 6370.1597 12371.9211 5087.6455 244.7093 -113445.3063 1209.2906 2.7791 0.0000 35187.4263 -52971.3748 308.2903 -88158.8011 -52781.9448 309.9136 -12269.2337 -71.8036 455504.9323 0.4790 3.8649 SMD 1043400 -14.2086 -8.848 -5.13827 0 -0 28.5786 PRESSURE: 1043400 -11712 -287.077 241.5 -287.077 -12238.1 -82.8471 248.155 -73.2778 -13984.1 GPRESSURE: 1043400 187.051 -20.4554 308.394 -87.3571 201.163 -70.2781 222.168 116.271 -1750.26 PRESSAVG: 1043400 594.684 -34.5161 141.91 -34.5161 661.611 23.6253 145.081 34.8259 -1253.33 GPRESSAVG: 1043400 591.336 -28.9612 141.572 -34.8704 660.043 28.3115 143.863 42.3836 -1255.14 ENERGY: 1043400 6379.5790 12293.7395 5079.5419 263.5195 -113539.2338 1209.3719 1.0481 0.0000 35333.9567 -52978.4773 309.5742 -88312.4339 -52785.6481 309.4242 -12644.7203 -454.0161 455488.4675 0.9872 -1.2542 SMD 1043500 -14.283 -8.87729 -4.63334 0 0 -147.179 PRESSURE: 1043500 -11012.9 46.1723 204.556 46.1723 -11440.9 -20.7236 211.927 -15.406 -13458.2 GPRESSURE: 1043500 822.128 293.964 259.479 3.66629 926.804 -79.0716 289.513 -26.0506 -1198.28 PRESSAVG: 1043500 702.574 -7.02663 79.1855 -7.02663 675.926 -33.3574 85.7616 -28.441 -1280.35 GPRESSAVG: 1043500 710.149 -1.38294 76.1714 -19.5491 669.471 -30.9692 100.611 -38.3115 -1279.25 ENERGY: 1043500 6407.7582 12342.1455 5027.6085 247.5949 -113458.2599 1316.1015 0.6767 0.0000 35252.6179 -52863.7568 308.8615 -88116.3746 -52677.8859 309.8564 -11970.6240 183.5507 455927.7279 32.7153 33.4554 SMD 1043600 -14.4284 -9.36422 -4.46827 0 0 -204.869 PRESSURE: 1043600 -10936.7 264.121 112.236 264.121 -11741.9 -168.212 121.308 -166.156 -12892.8 GPRESSURE: 1043600 1058.53 264.95 124.001 237.877 627.051 -0.608861 201.236 93.1434 -872.167 PRESSAVG: 1043600 623.776 2.99727 182.574 2.99727 450.297 -143.168 192.458 -138.01 -1143.61 GPRESSAVG: 1043600 623.462 -6.14114 177.008 12.5521 451.233 -149.532 190.971 -134.935 -1143.2 ENERGY: 1043600 6365.5453 12174.3486 5159.7658 244.1026 -113387.9526 1148.0074 0.7170 0.0000 35468.8308 -52826.6351 310.7558 -88295.4659 -52629.9832 310.1904 -11857.1195 271.1382 456614.8913 -23.1793 -22.8355 SMD 1043700 -14.3643 -9.42034 -4.69694 0 0 -125.778 PRESSURE: 1043700 -11504.4 120.041 373.193 120.041 -11711.4 -215.71 380.846 -214.906 -12894.5 GPRESSURE: 1043700 785.637 156.807 309.578 -65.8388 852.167 -72.0662 385.213 -75.3822 -750.291 PRESSAVG: 1043700 584.17 -33.8331 93.3398 -33.8331 541.143 -90.7747 101.368 -88.7375 -1143.22 GPRESSAVG: 1043700 587.215 -35.4135 99.4058 -32.3477 541.565 -82.0858 87.5188 -82.0631 -1149.33 ENERGY: 1043700 6432.7624 12334.6020 5108.6624 266.2536 -113421.9922 1279.9974 1.3883 0.0000 35180.4579 -52817.8682 308.2293 -87998.3261 -52638.4179 309.6476 -12036.7983 295.8377 456149.3064 -5.9683 -6.8482 SMD 1043800 -14.0703 -9.16763 -5.36215 0 -0 104.966 PRESSURE: 1043800 -11836 79.473 191.043 79.473 -11559.3 -566.706 198.864 -567.149 -13254.1 GPRESSURE: 1043800 309.891 2.75314 204.254 -78.9538 377.348 -400.424 182.129 -475.927 -1346.17 PRESSAVG: 1043800 615.664 -76.8223 104.424 -76.8223 593.658 -120.853 111.939 -122.865 -1199.12 GPRESSAVG: 1043800 602.666 -69.3028 100.963 -91.7336 592.521 -128.435 118.203 -120.613 -1193.59 ENERGY: 1043800 6461.5553 12288.9832 5069.8247 260.9493 -113304.6592 1075.9968 3.1005 0.0000 35321.8502 -52822.3992 309.4681 -88144.2495 -52628.2746 309.5030 -12216.4621 -219.6452 456784.8762 3.3994 0.5338 SMD 1043900 -14.3567 -9.44136 -5.92461 0 -0 300.013 PRESSURE: 1043900 -10944.7 -193.399 -270.901 -193.399 -11228.3 -274.03 -258.041 -279.298 -13368.4 GPRESSURE: 1043900 971.613 -149.556 -36.5251 -116.359 955.453 -213.757 -127.498 -249.376 -1276.83 PRESSAVG: 1043900 691.171 9.09752 -32.5442 9.09752 443.26 -135.034 -20.3632 -140.112 -1220.2 GPRESSAVG: 1043900 694.229 4.41827 -32.6102 28.7987 445.79 -124.242 -19.2362 -164.17 -1225.12 ENERGY: 1043900 6287.7478 12179.4588 5155.8882 270.2700 -113575.9415 1417.0294 4.6911 0.0000 35462.5884 -52798.2678 310.7011 -88260.8562 -52606.8608 310.2793 -11847.1626 216.7467 455566.6453 -28.5903 -28.3666 SMD 1044000 -14.841 -9.25363 -5.51637 0 -0 157.845 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1044000 -10982.1 -92.3416 -185.098 -92.3416 -10988 -572.487 -166.891 -575.582 -13239.8 GPRESSURE: 1044000 1006.02 -230.812 -14.0511 -13.7945 882.978 -414.755 40.2035 -413.699 -1025.27 PRESSAVG: 1044000 745.023 -78.0211 131.901 -78.0211 593.779 -229.782 149.184 -233.107 -1306.24 GPRESSAVG: 1044000 747.452 -73.2184 135.139 -84.9004 600.484 -244.758 152.173 -210.879 -1301.38 TIMING: 1044000 CPU: 23830.8, 0.0228231/step Wall: 23830.8, 0.0228231/step, 31.4198 hours remaining, 176.097656 MB of memory 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 6443.7879 12333.9787 5126.3623 233.6797 -113152.4438 1213.8060 3.7876 0.0000 35026.2757 -52770.7659 306.8784 -87797.0415 -52587.2979 309.6623 -11736.6355 287.9095 457415.7209 10.8542 15.5171 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 -14.4901 -9.51589 -4.77094 0 0 -101.459 PRESSURE: 1044100 -11487.8 -50.9276 -56.9491 -50.9276 -11795.4 -493.664 -33.7692 -499.842 -13090.9 GPRESSURE: 1044100 749.721 -1.55697 -57.9744 33.2319 407.959 -249.569 77.4827 -232.426 -1113.72 PRESSAVG: 1044100 600.533 -74.0869 89.9854 -74.0869 556.474 -134.701 108.596 -139.641 -1199.47 GPRESSAVG: 1044100 605.846 -76.3197 86.8117 -82.3179 558.22 -122.243 104.123 -143.06 -1198.4 ENERGY: 1044100 6336.7781 12270.0585 5081.4935 231.0242 -113509.5988 1399.7391 3.6042 0.0000 35348.8691 -52838.0321 309.7048 -88186.9013 -52645.7587 309.5137 -12124.6846 14.6530 456538.1093 -14.1560 -11.4455 SMD 1044200 -14.0581 -9.40395 -4.31239 0 0 -261.104 PRESSURE: 1044200 -12014.1 -221.054 223.357 -221.054 -12239.1 -182.867 243.257 -181.9 -13723.5 GPRESSURE: 1044200 334.554 -160.211 105.683 -133.486 376.897 -97.9426 150.639 -222.309 -1586.48 PRESSAVG: 1044200 541.45 -156.578 109.874 -156.578 643.114 -189.747 128.475 -193.494 -1218.09 GPRESSAVG: 1044200 544.119 -162.084 116.716 -140.843 647.644 -193.948 121.955 -207.445 -1230.28 ENERGY: 1044200 6366.1647 12227.7749 5145.0729 239.5022 -113101.4126 1097.6189 3.3097 0.0000 35257.5347 -52764.4346 308.9046 -88021.9693 -52584.4145 309.3423 -12658.8995 -291.6760 457685.3029 -11.1754 -12.8377 LDB: ============= START OF LOAD BALANCING ============== 23844 LDB: ============== END OF LOAD BALANCING =============== 23844 SMD 1044300 -14.1115 -9.34787 -4.83578 0 0 -79.6284 PRESSURE: 1044300 -11638.8 -161.542 -184.645 -161.542 -11578.5 -37.5632 -169.06 -38.0429 -13185.3 GPRESSURE: 1044300 705.379 -179.964 -188.847 -404.743 864.12 -125.399 -220.335 8.46938 -1071.85 PRESSAVG: 1044300 512.741 -127.156 21.4567 -127.156 635.329 -82.6535 37.5876 -79.7152 -1174.63 GPRESSAVG: 1044300 508.405 -126.28 16.309 -140.135 631.164 -89.7779 53.399 -65.1484 -1166.12 ENERGY: 1044300 6496.1896 12334.1001 5051.2976 234.5430 -113429.3114 1310.4647 3.9291 0.0000 35323.7552 -52675.0320 309.4848 -87998.7873 -52492.5881 310.7481 -12134.2034 165.8846 455839.2332 -8.8521 -8.8488 LDB: ============= START OF LOAD BALANCING ============== 23846.3 LDB: TIME 23846.3 LOAD: AVG 1.562 MAX 1.6222 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28143 LDB: TIME 23846.3 LOAD: AVG 1.562 MAX 1.6222 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28143 LDB: ============== END OF LOAD BALANCING =============== 23846.3 SMD 1044400 -14.4918 -8.96203 -5.48694 0 -0 146.234 PRESSURE: 1044400 -11809.7 -71.9063 -57.0276 -71.9063 -11803.7 247.371 -34.3951 247.644 -13218.6 GPRESSURE: 1044400 652.738 -93.5429 -17.6009 -190.63 368.435 91.9311 138.926 120.677 -1285.15 PRESSAVG: 1044400 547.065 -245.76 102.892 -245.76 623.438 -26.063 121.219 -26.8246 -1203.88 GPRESSAVG: 1044400 549.821 -235.625 106.243 -248.042 613.482 -27.5545 113.44 -36.8965 -1200.99 ENERGY: 1044400 6407.7772 12280.9492 5122.4488 258.5334 -113087.6436 1141.9188 5.7012 0.0000 35104.6241 -52765.6910 307.5649 -87870.3151 -52572.7356 309.0270 -12277.3352 -87.9928 456599.5720 -11.1256 -12.5633 SMD 1044500 -14.4426 -8.69662 -5.52734 0 -0 159.92 PRESSURE: 1044500 -12213.3 294.749 -220.96 294.749 -11307.8 158.086 -198.853 152.408 -13146.8 GPRESSURE: 1044500 445.874 383.302 212.964 121.832 753.588 68.5841 128.551 109.812 -1051.44 PRESSAVG: 1044500 586.194 -153.111 47.4091 -153.111 712.853 -63.501 69.5729 -64.0471 -1299.6 GPRESSAVG: 1044500 590.127 -158.391 47.2278 -144.747 708.625 -59.6646 75.0317 -57.1018 -1309.33 ENERGY: 1044500 6530.5374 12254.9148 5144.8305 248.7872 -113544.3806 1366.5577 4.4067 0.0000 35251.1008 -52743.2455 308.8482 -87994.3463 -52566.6235 309.6025 -12222.6610 49.3406 456035.6356 -0.1833 -3.5271 SMD 1044600 -13.9025 -9.44264 -5.05807 0 0 -3.45016 PRESSURE: 1044600 -11474.7 -477.806 -98.4721 -477.806 -11238.4 -169.191 -76.5744 -173.447 -12939.5 GPRESSURE: 1044600 668.904 -485.902 328.332 -273.9 665.696 -78.0967 88.2135 67.0533 -854.071 PRESSAVG: 1044600 486.886 -145.146 55.2429 -145.146 587.2 -4.08821 76.6966 -9.40276 -1096.23 GPRESSAVG: 1044600 479.221 -152.957 54.7231 -150.501 584.745 4.11536 74.2304 -14.1783 -1089.8 ENERGY: 1044600 6343.9718 12423.9327 5114.4154 244.0581 -113384.3021 1378.0617 3.9582 0.0000 35134.9017 -52741.0026 307.8302 -87875.9042 -52561.5591 310.3021 -11884.2151 160.1764 456994.7853 -7.3812 -8.6110 SMD 1044700 -13.9188 -8.96943 -4.59327 0 0 -165.267 PRESSURE: 1044700 -12228.1 -297.179 -146.044 -297.179 -11706.7 -123.359 -121.041 -130.45 -13416.1 GPRESSURE: 1044700 76.8143 -161.091 189.187 -148.476 310.208 -72.9398 250.68 -73.8143 -1504.72 PRESSAVG: 1044700 432.618 -171.999 -21.695 -171.999 711.163 -54.4599 1.86005 -58.6756 -1176.03 GPRESSAVG: 1044700 431.896 -167.532 -23.1609 -164.926 711.95 -64.9155 5.94677 -46.354 -1166.89 ENERGY: 1044700 6380.9701 12291.6689 5059.7688 244.2901 -113304.1591 1151.4249 3.9907 0.0000 35412.9547 -52759.0908 310.2663 -88172.0455 -52572.0935 309.6896 -12450.2935 -372.5656 457658.0449 -10.7509 -7.6809 SMD 1044800 -13.4671 -9.06375 -4.05415 0 0 -352.902 PRESSURE: 1044800 -12037.2 -422.717 132.44 -422.717 -11190.8 192.073 149.882 186.462 -13240.9 GPRESSURE: 1044800 375.304 -229.472 -7.79488 -308.958 894.651 122.505 78.6339 148.666 -971.558 PRESSAVG: 1044800 502.115 -174.32 124 -174.32 685.358 39.419 144.694 31.1657 -1172.88 GPRESSAVG: 1044800 503.33 -166.234 112.2 -173.043 692.776 45.1029 130.89 14.8795 -1177.53 ENERGY: 1044800 6369.8439 12234.3099 5126.5895 246.0312 -113519.4342 1335.8801 1.5608 0.0000 35361.8009 -52843.4179 309.8181 -88205.2188 -52650.0250 309.8804 -12156.3037 99.4658 455979.1154 4.8631 6.1919 SMD 1044900 -13.5127 -9.34112 -4.22436 0 0 -294.117 PRESSURE: 1044900 -11777 -151.239 67.1863 -151.239 -11322.9 -364.759 80.2359 -363.75 -13265.2 GPRESSURE: 1044900 340.342 30.8311 103.036 -183.083 667.964 -344.952 -51.9053 -197.19 -1191.6 PRESSAVG: 1044900 437.123 -95.5561 90.7376 -95.5561 800.695 -68.5738 104.908 -72.699 -1209.6 GPRESSAVG: 1044900 441.146 -105.984 102.3 -98.593 796.362 -68.4964 106.749 -61.0138 -1215.94 ENERGY: 1044900 6314.6030 12240.2178 5020.7704 243.5980 -113448.0528 1332.4758 1.7079 0.0000 35465.5512 -52829.1286 310.7271 -88294.6798 -52635.6711 309.6958 -12121.7188 -61.0991 456804.4044 9.4073 7.1877 SMD 1045000 -14.3001 -8.81751 -4.77766 0 0 -102.253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1045000 -11208 -342.983 541.676 -342.983 -11363.8 -86.4227 557.456 -89.3346 -13266.3 GPRESSURE: 1045000 584.929 -425.034 439.137 -248.129 862.875 -137.428 275.184 -48.7691 -892.419 PRESSAVG: 1045000 507.37 -54.8712 95.2629 -54.8712 780.091 -99.2973 109.494 -101.323 -1301.56 GPRESSAVG: 1045000 497.877 -61.1808 94.7037 -60.6858 783.68 -96.9936 111.956 -97.8425 -1291.19 TIMING: 1045000 CPU: 23853.6, 0.0228038/step Wall: 23853.6, 0.0228038/step, 31.3869 hours remaining, 176.097656 MB of memory 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 6424.4500 12404.5905 5078.5317 240.5820 -113774.8385 1589.6676 1.7079 0.0000 35327.9437 -52707.3651 309.5215 -88035.3087 -52520.7914 309.5735 -11946.0562 185.1286 456933.0523 -4.7012 -3.2123 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 -14.7111 -9.2611 -5.76646 0 -0 240.903 PRESSURE: 1045100 -11547.1 -314.521 114.635 -314.521 -11550 432.845 129.948 419.16 -13044.5 GPRESSURE: 1045100 409.13 -216.924 171.07 -216.374 599.533 246.577 108.99 366.295 -1064.21 PRESSAVG: 1045100 512.407 -123.326 142.989 -123.326 744.104 14.4474 156.931 4.07451 -1158.44 GPRESSAVG: 1045100 520.453 -115.557 141.595 -116.573 749.402 6.62861 163.873 11.195 -1162.42 ENERGY: 1045100 6463.6759 12222.4950 5058.8808 257.0497 -113299.1742 1348.9664 2.8793 0.0000 35179.7940 -52765.4333 308.2235 -87945.2273 -52579.8977 310.4929 -12047.2287 -18.5171 456724.4810 32.6887 35.8126 SMD 1045200 -15.0055 -9.29362 -5.89821 0 -0 286.326 PRESSURE: 1045200 -11018.4 -152.918 -310.814 -152.918 -10941.8 -165.224 -303.421 -183.421 -13131.2 GPRESSURE: 1045200 639.989 -73.1132 -85.5196 -74.4954 786.479 -0.976942 -216.034 -72.3677 -996.989 PRESSAVG: 1045200 482.848 -47.0567 -10.8114 -47.0567 748.5 -73.102 3.13969 -88.8708 -1243.84 GPRESSAVG: 1045200 482.138 -39.2435 -8.37333 -55.9572 749.805 -68.3742 2.08503 -101.118 -1244.44 ENERGY: 1045200 6290.2472 12197.9886 5012.4769 257.8290 -113301.9860 1303.9054 1.4077 0.0000 35424.9882 -52813.1431 310.3717 -88238.1314 -52623.6102 309.6300 -11697.1422 143.1597 457545.3736 -4.1629 -4.1666 SMD 1045300 -14.4843 -9.05994 -4.93618 0 0 -48.2251 PRESSURE: 1045300 -11468.6 -111.014 42.3861 -111.014 -11501.2 -650.239 56.4507 -674.4 -13738.7 GPRESSURE: 1045300 543.665 -222.258 13.3689 -148.978 744.568 -348.684 -133.363 -286.472 -1488.72 PRESSAVG: 1045300 496.407 -39.5429 35.7788 -39.5429 704.773 -124.066 45.3834 -143.656 -1189.86 GPRESSAVG: 1045300 497.476 -53.1002 38.1453 -35.341 708.049 -133.573 39.7012 -137.831 -1187.47 ENERGY: 1045300 6365.4044 12178.2755 5015.1245 260.1728 -113407.7831 1240.6362 2.4228 0.0000 35506.7254 -52839.0215 311.0878 -88345.7469 -52654.8149 310.7396 -12236.1372 -66.8280 456681.1515 3.7734 6.0182 SMD 1045400 -14.2641 -9.14967 -4.31251 0 0 -265.232 PRESSURE: 1045400 -11761.4 -251.482 100.476 -251.482 -11404.6 -457.082 120.885 -477.917 -13059.1 GPRESSURE: 1045400 750.827 -454.854 -102.511 -146.346 1047.14 -136.318 -35.0182 -154.047 -785.968 PRESSAVG: 1045400 454.106 -126.341 145.543 -126.341 654.832 -225.645 165.853 -248.025 -1179.97 GPRESSAVG: 1045400 453.664 -119.509 142.083 -125.272 659.081 -212.953 167.938 -251.07 -1177.9 ENERGY: 1045400 6420.6499 12223.1432 5013.1551 262.5483 -113312.2708 1401.6479 3.1156 0.0000 35028.5975 -52959.4133 306.8988 -87988.0108 -52780.8524 309.8356 -12075.0354 337.3325 456121.7130 -23.6778 -21.7171 SMD 1045500 -14.0102 -8.97719 -4.28976 0 0 -273.485 PRESSURE: 1045500 -12186.9 80.2188 -150.319 80.2188 -12076 -34.5179 -127.95 -50.3543 -13430.8 GPRESSURE: 1045500 342.084 -128.151 -231.332 -29.3148 566.505 -7.10362 -332.692 -55.6804 -1038.37 PRESSAVG: 1045500 557.426 -65.8498 62.1269 -65.8498 652.678 -105.23 84.41 -122.833 -1280.83 GPRESSAVG: 1045500 565.979 -58.4712 65.6321 -57.7234 645.37 -115.495 83.0488 -129.254 -1282.83 ENERGY: 1045500 6378.4165 12331.6579 5014.1618 242.1373 -113316.0241 1251.9855 2.7093 0.0000 35109.2879 -52985.6679 307.6057 -88094.9558 -52803.9997 308.8678 -12564.5584 -43.2611 456730.3115 -23.5751 -23.8287 SMD 1045600 -14.1869 -9.39144 -5.00561 0 0 -25.1462 PRESSURE: 1045600 -11966.5 70.3343 252.978 70.3343 -12211.4 -273.041 262.871 -287.194 -13903.9 GPRESSURE: 1045600 583.358 -43.0721 139.602 66.3917 140.822 -144.654 110.162 50.0582 -1561.57 PRESSAVG: 1045600 612.412 -16.441 68.4862 -16.441 749.888 -135.968 84.1419 -148.331 -1290.69 GPRESSAVG: 1045600 603.072 -23.1441 67.2477 -21.2036 746.766 -127.261 87.68 -145.838 -1295.22 ENERGY: 1045600 6463.4816 12360.6071 5039.8850 256.8841 -113233.0638 1039.7364 2.4895 0.0000 35089.8795 -52980.1005 307.4357 -88069.9800 -52792.1383 308.4180 -12693.9303 -279.1313 456552.5704 23.8697 18.2065 SMD 1045700 -14.1538 -9.02167 -5.51309 0 -0 150.8 PRESSURE: 1045700 -12094.4 -64.4062 50.6664 -64.4062 -11709.9 123.714 53.016 114.847 -13789.9 GPRESSURE: 1045700 385.283 176.196 73.3621 198.496 678.217 374.716 92.6455 -4.54039 -1571.48 PRESSAVG: 1045700 609.572 -23.5495 31.8688 -23.5495 704.31 -103.15 38.4444 -112.187 -1295.45 GPRESSAVG: 1045700 607.29 -24.5911 18.5991 -29.6123 703.778 -99.8517 49.1303 -112.834 -1301.33 ENERGY: 1045700 6396.9368 12303.0477 5050.4865 240.9259 -113424.1859 1287.1739 2.4898 0.0000 35161.4907 -52981.6347 308.0631 -88143.1253 -52794.7075 309.2235 -12531.4003 -169.3268 456272.7402 6.1454 3.2461 SMD 1045800 -13.8205 -9.03458 -5.58142 0 -0 174.191 PRESSURE: 1045800 -12087.5 -356.88 -247.211 -356.88 -11590.4 309.489 -240.962 307.791 -13236.8 GPRESSURE: 1045800 284.067 -166.501 0.255326 -216.137 660.91 89.3433 -136.793 97.2217 -1260.74 PRESSAVG: 1045800 590 -148.269 79.3284 -148.269 755.794 -166.159 83.5113 -171.546 -1264.99 GPRESSAVG: 1045800 592.018 -146.71 88.3865 -142.952 743.865 -177.169 70.2755 -177.444 -1264.14 ENERGY: 1045800 6331.6172 12236.7154 5115.4274 247.4311 -113490.2261 1341.0624 2.6293 0.0000 35275.6081 -52939.7352 309.0629 -88215.3432 -52749.3665 310.6409 -12304.8992 -105.2529 456753.6152 26.9330 23.9151 SMD 1045900 -13.905 -8.89244 -5.14154 0 -0 21.0329 PRESSURE: 1045900 -11041.1 75.0992 -170.861 75.0992 -10652.2 -105.812 -161.141 -108.752 -12984.7 GPRESSURE: 1045900 971.191 -26.6781 -13.9355 64.3664 1124.74 -330.875 13.4574 -293.234 -1060.09 PRESSAVG: 1045900 614.68 -76.2499 61.3033 -76.2499 678.384 -109.131 71.3949 -113.082 -1297.47 GPRESSAVG: 1045900 607.45 -65.4263 64.6846 -85.1569 682.916 -99.9844 75.0541 -108.878 -1294.1 ENERGY: 1045900 6369.5042 12297.0800 4986.3475 225.0816 -113486.2720 1390.6932 2.0237 0.0000 35256.7346 -52958.8072 308.8976 -88215.5417 -52774.2241 309.6918 -11559.3168 345.2796 455359.6246 -1.4676 -1.2435 SMD 1046000 -14.4734 -8.66022 -4.39087 0 0 -240.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1046000 -11956.5 -287.189 149.022 -287.189 -11971.1 -654.305 163.033 -662.798 -13045.1 GPRESSURE: 1046000 32.3773 -224.004 249.723 -112.598 -19.1399 -460.347 224.282 -529.696 -1466.85 PRESSAVG: 1046000 576.222 -60.0307 14.5557 -60.0307 575.847 -207.96 27.4448 -214.762 -1183.49 GPRESSAVG: 1046000 583.069 -77.4189 12.2593 -50.24 583.387 -209.167 25.0257 -207.495 -1180.01 TIMING: 1046000 CPU: 23876.5, 0.0228911/step Wall: 23876.5, 0.0228911/step, 31.5007 hours remaining, 176.097656 MB of memory 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 6376.7296 12314.6856 5041.1888 254.2509 -113193.9217 872.8833 2.6758 0.0000 35312.1898 -53019.3181 309.3834 -88331.5078 -52831.0416 309.2576 -12324.2271 -484.5386 456675.9538 -10.4727 -4.5171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1046000 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 SMD 1046100 -14.2892 -8.94177 -3.82827 0 0 -435.886 PRESSURE: 1046100 -11161.6 -220.915 366.657 -220.915 -11368.4 -324.229 380.66 -316.384 -12841.5 GPRESSURE: 1046100 1069.81 -138.103 303.99 -200.783 718.306 -167.306 83.1128 -416.648 -869.945 PRESSAVG: 1046100 613.971 -2.6825 117.107 -2.6825 556.104 -80.1643 129.666 -82.742 -1189.62 GPRESSAVG: 1046100 616.937 9.89275 119.772 0.845762 562.629 -90.2443 124.489 -85.3548 -1187.33 ENERGY: 1046100 6375.7375 12305.6681 5089.0372 235.5304 -113523.7226 1332.5718 3.4355 0.0000 35169.2142 -53012.5279 308.1308 -88181.7421 -52833.9358 309.6185 -11790.5150 306.0581 455536.1092 -6.5139 -2.5873 SMD 1046200 -14.0083 -9.34612 -4.11051 0 0 -338.187 PRESSURE: 1046200 -11710.7 -91.6739 30.4606 -91.6739 -11985.6 -366.57 39.6908 -360.67 -13987.1 GPRESSURE: 1046200 747.342 -261.118 -23.3471 -410.364 633.439 44.9846 90.2492 17.6113 -1681.73 PRESSAVG: 1046200 593.691 -28.9629 64.5828 -28.9629 651.012 -148.513 77.1081 -140.452 -1231.64 GPRESSAVG: 1046200 593.025 -31.5696 59.4448 -44.7078 655.665 -130.921 72.2054 -139.349 -1236.35 ENERGY: 1046200 6374.8269 12312.9699 5057.7985 240.1088 -113674.0214 1305.1109 1.1026 0.0000 35351.6939 -53030.4100 309.7296 -88382.1039 -52847.7813 309.5177 -12561.1259 -100.3156 454828.3827 4.3550 4.1145 SMD 1046300 -14.0011 -9.2972 -4.99785 0 0 -30.2764 PRESSURE: 1046300 -11504 -4.91485 -83.8768 -4.91485 -11833.4 -488.049 -76.4125 -483.094 -13047.3 GPRESSURE: 1046300 1052.41 159.68 -137.005 -136.604 809.27 -117.061 -14.8132 -459.9 -763.761 PRESSAVG: 1046300 530.511 47.2203 23.2879 47.2203 561.972 -68.2919 32.0416 -62.5463 -1181.01 GPRESSAVG: 1046300 529.358 36.6474 24.8911 54.0122 555.905 -76.2526 46.7693 -61.983 -1182.41 ENERGY: 1046300 6318.2737 12246.6477 5070.6061 237.6940 -113671.1795 1271.7252 1.8329 0.0000 35395.7919 -53128.6080 310.1159 -88524.3999 -52941.5384 310.6451 -12128.2424 365.9734 454897.5093 -29.5083 -32.3830 SMD 1046400 -13.9139 -9.22395 -5.63382 0 -0 190.308 PRESSURE: 1046400 -11912.4 -156.517 -56.8262 -156.517 -12005.6 -67.9529 -50.2787 -67.8376 -13684.3 GPRESSURE: 1046400 359.762 -205.788 222.084 -93.3291 570.038 50.3544 191.627 -36.9296 -1486.63 PRESSAVG: 1046400 571.615 -7.19871 87.6883 -7.19871 548.455 -55.3462 94.6854 -54.3407 -1003.25 GPRESSAVG: 1046400 569.205 -0.0371759 98.4409 -4.0574 543.262 -57.7423 94.2368 -57.4563 -1002.85 ENERGY: 1046400 6321.5036 12312.6924 4978.3566 246.4305 -113538.8286 1147.4194 2.8402 0.0000 35390.7356 -53138.8504 310.0716 -88529.5860 -52949.2599 309.8975 -12534.1044 -185.6113 456800.7441 38.9395 36.5376 SMD 1046500 -13.3859 -9.19749 -5.27543 0 -0 65.4605 PRESSURE: 1046500 -12148.2 -148.625 -44.1718 -148.625 -12604.2 -95.7356 -41.2738 -100.685 -13487.2 GPRESSURE: 1046500 86.681 -76.7723 239.098 42.7685 -213.706 -76.6595 252.657 -91.5903 -1569.33 PRESSAVG: 1046500 523.78 6.7235 46.1391 6.7235 547.567 -94.954 49.2676 -92.6479 -1121.66 GPRESSAVG: 1046500 523.858 4.71351 34.6756 15.532 547.751 -86.2123 49.4632 -86.0106 -1131.08 ENERGY: 1046500 6400.6548 12451.4993 5011.6410 248.7532 -113474.4254 1167.3610 4.0413 0.0000 34995.0348 -53195.4402 306.6047 -88190.4750 -53013.9207 308.8249 -12746.5111 -565.4503 456980.7999 -16.7708 -19.8221 SMD 1046600 -13.3902 -9.34094 -4.76149 0 0 -113.426 PRESSURE: 1046600 -11388.4 -407.386 -127.881 -407.386 -11269.4 -351.994 -114.442 -356.251 -12697.2 GPRESSURE: 1046600 857.562 -198.571 69.3932 -128.538 896.274 -233.372 -106.125 -138.739 -694.52 PRESSAVG: 1046600 652.055 -37.2147 4.44444 -37.2147 583.301 -37.4511 12.6649 -44.9803 -1166.84 GPRESSAVG: 1046600 650.133 -38.7036 -2.43138 -45.8676 575.259 -45.1873 17.0627 -61.7137 -1156.09 ENERGY: 1046600 6341.7417 12190.3372 5079.5918 233.3747 -113836.8976 1493.4359 2.6872 0.0000 35348.6849 -53147.0443 309.7032 -88495.7292 -52964.8752 308.6519 -11785.0066 353.1052 455899.0529 22.8374 23.1003 SMD 1046700 -14.2993 -9.26196 -4.56987 0 0 -180.344 PRESSURE: 1046700 -11429.4 -332.823 238.961 -332.823 -11900.7 -317.585 258.062 -315.741 -12566.5 GPRESSURE: 1046700 859.55 -180.622 337.414 -118.554 333.392 -9.40395 330.126 59.8294 -1064.59 PRESSAVG: 1046700 631.599 -75.8119 79.9767 -75.8119 638.124 -110.637 97.1385 -108.676 -1256.97 GPRESSAVG: 1046700 639.683 -78.0036 97.6007 -65.6499 642.158 -111.304 84.9848 -97.733 -1264.43 ENERGY: 1046700 6336.9404 12214.4173 5015.6916 253.7034 -113333.6627 1182.2701 5.2335 0.0000 35203.1148 -53122.2915 308.4278 -88325.4063 -52941.8563 309.1061 -11965.4929 42.7846 456496.4805 4.2524 5.8025 SMD 1046800 -14.3231 -9.45953 -4.51876 0 0 -198.446 PRESSURE: 1046800 -12079.5 -367.825 -98.8109 -367.825 -11778.7 -31.1133 -83.3288 -35.0724 -13758.1 GPRESSURE: 1046800 365.204 -237.637 4.2515 -227.826 397.335 146.948 11.95 201.518 -1553.05 PRESSAVG: 1046800 571.724 -84.8828 52.9031 -84.8828 589.203 -222.235 70.8242 -218.888 -1229.27 GPRESSAVG: 1046800 563.836 -77.4761 54.0393 -107.376 594.894 -209.102 70.7335 -223.878 -1218.85 ENERGY: 1046800 6474.5723 12219.7340 5007.4803 261.3393 -113624.4250 1296.7192 3.9828 0.0000 35249.2318 -53111.3652 308.8318 -88360.5970 -52920.9561 308.4930 -12538.7855 -263.5050 456779.2374 -22.7824 -20.0397 SMD 1046900 -14.3319 -9.24825 -4.73435 0 0 -123.9 PRESSURE: 1046900 -11476.8 -239.497 27.2061 -239.497 -11814.5 -276.454 35.2577 -283.276 -13505.9 GPRESSURE: 1046900 871.711 -136.495 75.3883 -187.139 522.79 -229.475 227.588 -22.9846 -1214.01 PRESSAVG: 1046900 704.091 -176.593 89.1247 -176.593 638.166 -51.0121 102.039 -56.8037 -1283.14 GPRESSAVG: 1046900 705.853 -176.433 75.4591 -164.89 634.376 -62.7003 113.6 -51.0833 -1280.69 ENERGY: 1046900 6407.7306 12284.2044 5097.1249 259.8439 -113822.3126 1376.9058 1.5413 0.0000 35257.9088 -53137.0529 308.9079 -88394.9617 -52950.4114 309.1237 -12265.7378 60.1641 455786.9693 19.7054 19.8460 SMD 1047000 -14.2467 -9.1765 -4.96893 0 0 -42.7539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1047000 -12029.2 -399.543 352.696 -399.543 -11951.6 -171.769 360.663 -171.642 -13754.7 GPRESSURE: 1047000 203.277 -349.218 309.588 -114.098 152.253 -82.314 313.878 -94.5752 -1468.68 PRESSAVG: 1047000 564.346 -68.7428 97.6541 -68.7428 643.996 -66.2029 105.167 -70.2842 -1222.99 GPRESSAVG: 1047000 563.151 -68.8663 91.6364 -64.6058 630.931 -71.009 100.398 -58.2707 -1218.7 TIMING: 1047000 CPU: 23899.3, 0.0228227/step Wall: 23899.3, 0.0228227/step, 31.4002 hours remaining, 176.097656 MB of memory 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 6496.5110 12238.0486 5009.7779 259.9696 -113618.1302 1302.5607 1.2711 0.0000 35107.0466 -53202.9447 307.5861 -88309.9913 -53018.2864 309.2762 -12578.5274 -371.0517 457084.8809 -4.8832 -8.2060 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 -13.6026 -9.00049 -5.11351 0 -0 7.12502 PRESSURE: 1047100 -11770.7 -52.3036 -105.19 -52.3036 -11462.1 271.322 -97.5252 270.824 -13333.9 GPRESSURE: 1047100 754.143 -213.098 86.8525 -91.7236 488.519 257.394 7.85158 295.168 -1220.76 PRESSAVG: 1047100 588.318 -31.251 44.1702 -31.251 611.18 -17.4245 52.9834 -19.1021 -1189.23 GPRESSAVG: 1047100 592.958 -33.2498 53.4513 -41.4685 621.433 -18.4255 56.7341 -32.0926 -1207.72 ENERGY: 1047100 6400.0531 12318.8176 5058.1656 245.4991 -113724.9041 1176.6272 2.6058 0.0000 35282.1516 -53240.9841 309.1203 -88523.1357 -53055.1911 308.8767 -12188.8969 7.2998 456760.6798 3.4215 2.2235 SMD 1047200 -13.4567 -8.82398 -5.56961 0 -0 165.226 PRESSURE: 1047200 -11571.5 30.8447 6.58628 30.8447 -11746.6 387.099 14.9383 387.186 -13648.3 GPRESSURE: 1047200 917.766 0.283908 202.684 139.685 576.045 309.967 -72.656 237.055 -1525.15 PRESSAVG: 1047200 690.91 -113.466 47.1947 -113.466 616.434 5.53525 53.284 4.79988 -1293.02 GPRESSAVG: 1047200 695.413 -108.494 43.7674 -117.07 611.266 11.4509 46.9646 3.93359 -1285.98 ENERGY: 1047200 6397.6991 12307.8590 5043.6890 237.8987 -114096.2735 1520.5556 4.1391 0.0000 35273.1917 -53311.2415 309.0418 -88584.4332 -53131.3040 308.8476 -12322.1565 -10.4476 456157.7558 4.7759 6.8987 SMD 1047300 -13.4461 -8.70714 -5.34761 0 -0 87.7551 PRESSURE: 1047300 -10829.1 -106.346 -21.9004 -106.346 -11264.8 130.445 -6.44244 120.82 -13012.4 GPRESSURE: 1047300 995.46 -106.393 29.714 -62.6778 746.945 109.336 -50.1036 -83.2848 -1174.78 PRESSAVG: 1047300 579.984 -3.63454 -8.50675 -3.63454 573.632 -35.5096 2.65612 -40.3977 -1309.48 GPRESSAVG: 1047300 566.644 -9.29817 0.849656 0.405644 579.012 -37.7139 3.95077 -37.0613 -1309.66 ENERGY: 1047300 6348.2072 12188.5100 5044.4874 242.3578 -113644.2979 1290.6590 5.0012 0.0000 35282.3119 -53242.7636 309.1217 -88525.0754 -53055.9113 308.7140 -11702.0653 189.2094 457530.5690 -51.9552 -54.6668 SMD 1047400 -13.5695 -8.53039 -5.32865 0 -0 80.8201 PRESSURE: 1047400 -11771.1 29.3305 53.9681 29.3305 -11602 72.224 67.3056 61.5153 -12992.9 GPRESSURE: 1047400 397.01 52.4111 -86.9354 -81.8974 600.862 83.8199 147.577 -167.255 -877.39 PRESSAVG: 1047400 599.674 -5.13102 171.27 -5.13102 622.002 1.24353 187.909 -6.61091 -1172.65 GPRESSAVG: 1047400 613.318 4.43639 158.241 -3.8398 616.487 1.2308 188.491 4.00837 -1175.01 ENERGY: 1047400 6351.8923 12206.4186 5027.7646 240.7117 -113488.2232 1313.9754 3.2549 0.0000 35113.6374 -53230.5683 307.6439 -88344.2057 -53043.1641 307.7866 -12122.0233 40.1603 456011.8990 16.3421 18.2654 SMD 1047500 -13.9934 -8.50155 -5.0412 0 0 -19.3857 PRESSURE: 1047500 -11486.5 -224.706 583.845 -224.706 -11305 56.5152 592.691 57.5852 -12931.1 GPRESSURE: 1047500 515.345 -265.637 357.622 -263.592 943.856 134.207 384.771 138.455 -996.93 PRESSAVG: 1047500 488.009 20.1333 132.17 20.1333 503.408 -0.390753 141.13 -9.35097 -972.366 GPRESSAVG: 1047500 486.013 5.96493 143.967 14.3131 513.638 -2.48124 130.269 -20.1169 -976.573 ENERGY: 1047500 6338.2282 12161.7478 5100.7714 260.3416 -113439.1322 1274.0036 1.4512 0.0000 35115.8864 -53186.7020 307.6636 -88302.5884 -53001.4158 307.9821 -11907.5406 154.0904 455742.1422 6.3504 7.6930 SMD 1047600 -14.1425 -8.70365 -5.06645 0 0 -10.9606 PRESSURE: 1047600 -11614.5 156 278.036 156 -11841.7 -36.7594 285.435 -36.3791 -12739.8 GPRESSURE: 1047600 568.77 1.36004 136.936 165.225 709.874 124.28 226.439 207.886 -899.139 PRESSAVG: 1047600 585.885 -127.024 201.427 -127.024 558.702 13.6941 211.15 17.2048 -1105.01 GPRESSAVG: 1047600 582.9 -129.694 194.511 -120.389 558.973 12.0572 224.965 16.4544 -1101.08 ENERGY: 1047600 6322.1777 12264.9042 5053.8195 234.0281 -113470.5187 1316.4804 1.4696 0.0000 35112.7515 -53164.8878 307.6361 -88277.6393 -52979.9017 308.6058 -12065.3547 126.5017 456529.0020 13.1937 13.5962 SMD 1047700 -13.9178 -8.54902 -5.48232 0 -0 133.162 PRESSURE: 1047700 -12026.3 -114.904 169.993 -114.904 -12257.7 73.032 173.403 72.7179 -13307.5 GPRESSURE: 1047700 265.34 -219.284 -76.2799 12.7883 308.478 77.6045 173.466 -9.75443 -1266.52 PRESSAVG: 1047700 585.1 -4.65151 146.77 -4.65151 481.471 28.658 151.316 30.7733 -1076 GPRESSAVG: 1047700 591.033 0.704813 158.603 -0.986521 487.016 38.1399 148.918 26.6261 -1071.18 ENERGY: 1047700 6484.4141 12218.9385 5040.3485 250.3992 -113706.4182 1387.7825 0.9718 0.0000 35150.9186 -53172.6450 307.9705 -88323.5636 -52984.1788 308.7162 -12530.5206 -230.9016 456713.1357 -3.1425 2.2897 SMD 1047800 -13.9208 -8.58506 -5.76293 0 -0 230.298 PRESSURE: 1047800 -11469 -69.286 546.949 -69.286 -11659.3 305.575 550.703 309.39 -12630.3 GPRESSURE: 1047800 852.444 -62.1187 321.731 1.42336 823.872 110.237 447.272 167.191 -839.826 PRESSAVG: 1047800 589.987 -82.9144 192.175 -82.9144 550.75 106.251 195.485 104.961 -1105.07 GPRESSAVG: 1047800 587.859 -81.0929 183.665 -88.061 545.834 92.6709 198.399 105.716 -1105.9 ENERGY: 1047800 6350.1156 12200.1954 5032.5885 271.9252 -113859.1670 1490.3825 2.9318 0.0000 35318.5508 -53192.4771 309.4392 -88511.0279 -53008.2748 308.9254 -11919.5540 278.8299 456507.5845 11.8885 9.2653 SMD 1047900 -13.9893 -8.92079 -5.23339 0 -0 45.9931 PRESSURE: 1047900 -11264.7 -78.4748 276.747 -78.4748 -12250.2 455.106 288.709 458.041 -13771.2 GPRESSURE: 1047900 842.075 -36.8586 15.9848 190.419 395.889 483.354 213.626 358.149 -1495.43 PRESSAVG: 1047900 687.91 -38.2957 180.959 -38.2957 519.386 106.892 187.8 107.698 -1186.59 GPRESSAVG: 1047900 682.408 -49.182 178.389 -37.4094 513.153 119.034 177.697 117.742 -1186.8 ENERGY: 1047900 6491.6183 12212.5289 5025.5849 246.4202 -113850.9458 1666.4156 3.9993 0.0000 35028.1197 -53176.2589 306.8946 -88204.3787 -53004.0262 308.7029 -12428.7157 -85.8207 456420.7363 6.9026 2.9216 SMD 1048000 -13.9579 -8.95912 -4.44882 0 0 -226.911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1048000 -11279.5 -367.217 333.857 -367.217 -12428.3 -53.3116 353.938 -49.4493 -13604.1 GPRESSURE: 1048000 658.536 -231.239 382.982 -264.907 215.87 -251.347 257.22 -141.699 -1336.61 PRESSAVG: 1048000 649.59 -122.64 194.338 -122.64 517.191 -41.8605 210.302 -35.3109 -1167.29 GPRESSAVG: 1048000 643.372 -108.16 188.962 -122.237 525.219 -34.2332 219.625 -41.7011 -1162.84 TIMING: 1048000 CPU: 23922.1, 0.0228267/step Wall: 23922.1, 0.0228267/step, 31.3994 hours remaining, 176.097656 MB of memory 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 6457.4593 12220.6388 5017.6254 239.6842 -113249.6273 1191.2413 2.3962 0.0000 34968.6499 -53151.9321 306.3736 -88120.5820 -52974.7258 307.8809 -12437.2799 -154.0671 457686.4246 -0.1700 1.9167 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 -13.9232 -9.47353 -4.28841 0 0 -282.983 PRESSURE: 1048100 -10945.4 40.3363 39.2873 40.3363 -11735.9 234.026 57.468 237.416 -13170.2 GPRESSURE: 1048100 888.932 -222.804 35.8549 -234.641 507.615 146.462 -85.7275 200.395 -1088.32 PRESSAVG: 1048100 684.891 -66.7456 109.527 -66.7456 521.01 -38.5621 129.47 -35.594 -1182.18 GPRESSAVG: 1048100 689.472 -73.3532 122.207 -70.7998 521.945 -43.7271 116.432 -32.4447 -1191.46 ENERGY: 1048100 6345.3976 12348.2160 4994.5429 254.4871 -113481.4871 1187.4733 2.4263 0.0000 35218.2875 -53130.6564 308.5607 -88348.9439 -52939.4536 307.8863 -11950.4750 102.7409 456238.6937 7.9056 6.6536 SMD 1048200 -14.2712 -9.09884 -4.85138 0 0 -87.7586 PRESSURE: 1048200 -10991.9 36.6199 -39.7817 36.6199 -11448.1 -353.069 -25.4788 -355.802 -13854.6 GPRESSURE: 1048200 822.917 136.269 -117.372 -53.1194 700.625 -227.493 -202.74 -245.862 -1514.09 PRESSAVG: 1048200 776.496 -132.242 113.57 -132.242 524.524 -7.11442 130.368 -6.77755 -1308.83 GPRESSAVG: 1048200 775.155 -134.766 106.88 -133.643 526.559 -16.482 121.348 -7.19878 -1303.46 ENERGY: 1048200 6322.1784 12270.0713 4949.8610 237.4973 -113505.1714 1393.9489 1.2822 0.0000 35144.7287 -53185.6036 307.9163 -88330.3323 -53002.0130 308.7368 -12098.1861 3.1506 456121.9487 -2.6029 -0.5831 LDB: ============= START OF LOAD BALANCING ============== 23935.4 LDB: ============== END OF LOAD BALANCING =============== 23935.4 SMD 1048300 -14.2705 -9.2543 -5.70865 0 -0 209.704 PRESSURE: 1048300 -11106.9 -463.643 183.837 -463.643 -11358.1 -309.602 201.043 -315.072 -13545.6 GPRESSURE: 1048300 1004.62 -64.6653 73.316 -134.806 993.112 23.1393 17.2645 -217.755 -1091.9 PRESSAVG: 1048300 722.864 -95.1059 48.915 -95.1059 537.593 -64.2512 64.2043 -69.0681 -1306.21 GPRESSAVG: 1048300 727.733 -87.3016 52.4974 -88.0259 545.486 -59.303 84.1427 -77.0882 -1306.62 ENERGY: 1048300 6422.2962 12242.0841 4985.1641 252.2819 -113697.2834 1563.2076 2.6015 0.0000 35131.6660 -53097.9819 307.8018 -88229.6479 -52915.9695 308.9318 -12003.5528 301.9444 454526.7843 -15.2519 -11.1336 LDB: ============= START OF LOAD BALANCING ============== 23937.6 LDB: TIME 23937.6 LOAD: AVG 1.55996 MAX 1.61009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28067 LDB: TIME 23937.6 LOAD: AVG 1.55996 MAX 1.61009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28067 LDB: ============== END OF LOAD BALANCING =============== 23937.6 SMD 1048400 -13.9192 -9.15536 -5.66357 0 -0 193.698 PRESSURE: 1048400 -11777.9 -123.331 225.521 -123.331 -11644.5 16.2305 239.394 10.7851 -13478.2 GPRESSURE: 1048400 357.902 -68.7952 118.804 -12.8987 763.127 -34.2009 17.2924 -46.4339 -1171.69 PRESSAVG: 1048400 814.499 -138.666 2.05081 -138.666 644.05 -168.299 19.8719 -175.588 -1356.84 GPRESSAVG: 1048400 809.392 -139.533 2.84009 -143.115 631.535 -179.684 15.2227 -156.828 -1358.75 ENERGY: 1048400 6397.0638 12216.2581 4978.5118 238.3546 -113376.1371 1164.4338 1.4614 0.0000 35265.7259 -53114.3277 308.9764 -88380.0535 -52932.1581 308.7377 -12300.1799 -16.8876 456011.9687 33.9013 27.3926 SMD 1048500 -13.9653 -9.10032 -4.74586 0 0 -125.458 PRESSURE: 1048500 -11840.1 -257.928 93.6689 -257.928 -12184.1 -296.797 104.989 -305.567 -13320.4 GPRESSURE: 1048500 557.019 -173.896 250.156 41.7928 301.398 -299.812 247.297 -252.409 -967.825 PRESSAVG: 1048500 687.646 -44.1438 157.394 -44.1438 669.044 -104.056 168.29 -109.617 -1325.53 GPRESSAVG: 1048500 692.648 -49.8386 157.74 -43.5555 663.048 -99.9593 166.198 -122.883 -1324.16 ENERGY: 1048500 6398.3466 12160.7653 5016.5778 252.6974 -113447.3187 1408.0647 1.2736 0.0000 35089.1373 -53120.4559 307.4292 -88209.5933 -52932.0251 308.7879 -12448.1994 -36.4692 456177.8722 10.3858 10.5135 SMD 1048600 -13.9741 -9.33333 -4.2402 0 0 -301.468 PRESSURE: 1048600 -11164.4 -73.2636 -227.809 -73.2636 -11236.4 -159.356 -218.188 -164.649 -12670 GPRESSURE: 1048600 962.471 -28.6827 -80.0219 -111.468 931.333 -96.2833 -73.1242 -117.437 -845.55 PRESSAVG: 1048600 766.776 -96.0409 -12.947 -96.0409 635.293 -140.073 -1.53806 -144.872 -1288.6 GPRESSAVG: 1048600 768.596 -91.4093 -9.6761 -96.2902 634.596 -129.827 -0.871482 -143.205 -1290.99 ENERGY: 1048600 6430.3508 12148.9636 5015.9275 257.5289 -113281.4354 1319.4766 0.9593 0.0000 35051.8735 -53056.3552 307.1027 -88108.2287 -52877.3855 308.0089 -11690.2775 349.4182 456552.5687 37.8238 37.4005 SMD 1048700 -13.8244 -9.09009 -4.4689 0 0 -222.367 PRESSURE: 1048700 -11442.6 306.39 103.161 306.39 -11743.7 -221.235 124.503 -221.443 -13256 GPRESSURE: 1048700 712.155 242.606 -38.8409 260.831 346.191 -112.391 73.497 -168.43 -1579.87 PRESSAVG: 1048700 733.058 -77.0642 167.745 -77.0642 503.278 -26.1659 184.676 -28.9931 -1251 GPRESSAVG: 1048700 728.603 -73.8383 168.836 -74.6484 507.048 -24.9653 173.777 -32.8724 -1256.41 ENERGY: 1048700 6317.3621 12205.7723 5003.8317 237.9040 -113379.3900 1199.4328 2.0561 0.0000 35391.4920 -53021.5389 310.0782 -88413.0309 -52834.2088 308.2245 -12147.4245 -173.8412 456882.9220 -4.8887 -6.9200 SMD 1048800 -14.1268 -8.82009 -5.32982 0 -0 76.3652 PRESSURE: 1048800 -11661.8 -10.5826 351.934 -10.5826 -11609.9 -356.295 363.111 -355.183 -13601.7 GPRESSURE: 1048800 649.081 -211.201 144.833 -188.003 419.68 -337.9 421.665 -56.9859 -1449.4 PRESSAVG: 1048800 646.36 -41.0622 30.3519 -41.0622 527.636 -163.199 48.2101 -159.054 -1172.1 GPRESSAVG: 1048800 647.555 -47.1588 22.357 -43.5261 530.986 -163.604 57.7815 -157.732 -1163.19 ENERGY: 1048800 6424.9045 12145.7442 5089.0360 241.5587 -113474.2565 1285.5174 1.8546 0.0000 35255.9335 -53029.7076 308.8906 -88285.6411 -52842.5444 309.1340 -12291.1410 -126.8782 456447.5293 0.6313 5.1172 SMD 1048900 -13.9822 -8.67888 -5.67481 0 -0 195.863 PRESSURE: 1048900 -11643.5 131.264 -114.915 131.264 -11971.1 -6.33543 -101.739 -24.7849 -12991.6 GPRESSURE: 1048900 387.595 84.9141 -24.4538 24.5541 248.43 -139.176 140.6 -153.557 -1265.97 PRESSAVG: 1048900 626.204 75.7211 54.7396 75.7211 446.045 -120.266 66.7662 -128.005 -1202.9 GPRESSAVG: 1048900 625.983 81.7211 50.634 73.7652 452.561 -117.368 65.6248 -137.583 -1201.62 ENERGY: 1048900 6327.3847 12273.4245 5019.4423 241.3538 -113132.9695 1098.7210 3.9655 0.0000 35166.3154 -53002.3622 308.1054 -88168.6776 -52810.7652 309.0797 -12202.0735 -209.9801 457130.7499 -43.5492 -41.0256 SMD 1049000 -14.0987 -8.42367 -5.60778 0 -0 172.232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1049000 -11606.6 153.598 128.502 153.598 -11845.2 288.317 140.498 273.071 -13222.8 GPRESSURE: 1049000 598.704 21.8448 167.167 40.2695 712.686 186.247 173.778 138.425 -1117.31 PRESSAVG: 1049000 647.814 -4.47475 121.412 -4.47475 485.197 -87.7594 131.537 -104.247 -1110.03 GPRESSAVG: 1049000 653.807 -10.6495 133.552 5.33292 482.857 -84.9563 134.314 -100.867 -1117.77 TIMING: 1049000 CPU: 23945, 0.0228598/step Wall: 23945, 0.0228598/step, 31.4386 hours remaining, 176.097656 MB of memory 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 6276.1097 12169.6739 5034.4190 248.0434 -113394.9684 1375.7892 3.4243 0.0000 35261.9313 -53025.5774 308.9431 -88287.5088 -52836.2714 309.3578 -12224.8577 64.6933 456624.5850 7.6618 6.2970 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 -14.4503 -8.50726 -5.19252 0 -0 27.6265 PRESSURE: 1049100 -11855.8 205.564 134.595 205.564 -12310.9 195.317 150.31 178.709 -13806.9 GPRESSURE: 1049100 532.858 15.8245 125.063 -51.7508 294.563 -36.8323 74.8924 18.6458 -1657.31 PRESSAVG: 1049100 680.2 13.8261 162.64 13.8261 495.475 -86.2812 177.013 -102.82 -1234.02 GPRESSAVG: 1049100 677.964 23.0016 150.194 9.63512 488.411 -98.4398 183.278 -91.548 -1232.41 ENERGY: 1049100 6349.5731 12248.9472 5072.0393 258.3018 -113205.6882 1176.8895 3.9962 0.0000 35132.6277 -52963.3135 307.8102 -88095.9412 -52776.6253 308.2739 -12657.8875 -276.6300 456507.5255 -19.4498 -22.0100 SMD 1049200 -14.6421 -9.029 -4.88198 0 0 -80.6032 PRESSURE: 1049200 -11590 79.0423 379.11 79.0423 -12132.7 192.5 387.887 178.432 -13940.4 GPRESSURE: 1049200 564.837 108.374 171.529 99.5424 561.146 84.3212 223.937 -122.815 -1673.38 PRESSAVG: 1049200 808.834 -17.1778 152.154 -17.1778 534.499 27.0664 165.073 11.5717 -1210.8 GPRESSAVG: 1049200 807.952 -17.5951 164.348 -20.3873 533.971 29.7238 169.416 6.36204 -1213.78 ENERGY: 1049200 6416.9167 12165.0649 5027.7683 249.0153 -113435.4126 1405.4725 3.3085 0.0000 35169.9095 -52997.9567 308.1369 -88167.8663 -52813.3852 309.5162 -12554.3577 -182.4665 456300.8358 44.1764 42.7136 SMD 1049300 -14.6374 -8.53677 -4.85367 0 0 -90.7832 PRESSURE: 1049300 -10983.8 -88.9335 326.163 -88.9335 -11992.7 116.968 339.516 102.477 -13757.5 GPRESSURE: 1049300 1151.55 74.1397 262.017 78.4403 454.021 -32.3033 361.926 -33.4022 -1504.04 PRESSAVG: 1049300 856.827 85.0221 165.683 85.0221 426.248 -107.589 176.663 -119.96 -1321.89 GPRESSAVG: 1049300 856.117 88.8138 166.926 86.9569 424.662 -108.021 168.115 -130.754 -1314.68 ENERGY: 1049300 6265.6072 12222.2558 5067.1135 242.0701 -113200.7200 1178.7800 2.4550 0.0000 35233.6246 -52988.8139 308.6951 -88222.4384 -52800.1472 308.1378 -12244.6500 33.8444 456952.5523 -12.9375 -11.2996 SMD 1049400 -14.746 -8.81387 -5.13145 0 -0 5.3664 PRESSURE: 1049400 -10829.6 -274.689 -13.973 -274.689 -11785 -194.097 0.0708476 -208.856 -13321.7 GPRESSURE: 1049400 825.164 -190.047 -9.36456 -91.8065 687.602 -156.261 16.3248 -20.4338 -1281.49 PRESSAVG: 1049400 822.993 -47.0393 179.007 -47.0393 533.235 -26.4713 192.048 -40.2559 -1318.3 GPRESSAVG: 1049400 826.449 -49.6985 173.995 -44.693 531.846 -19.5396 201.614 -34.2255 -1316.14 ENERGY: 1049400 6271.4781 12125.9021 5025.9969 240.5876 -113358.7312 1365.1164 2.4743 0.0000 35368.7116 -52958.4642 309.8787 -88327.1758 -52771.0280 308.7671 -11978.7762 77.0914 456136.3340 12.6437 14.0521 SMD 1049500 -15.0493 -9.33203 -5.12264 0 -0 1.95847 PRESSURE: 1049500 -10533.4 -219.924 646.988 -219.924 -11997.2 223.82 664.22 211.537 -13350 GPRESSURE: 1049500 1143.93 -176.116 388.005 -199.012 347.058 173.256 421.732 52.4885 -1163.15 PRESSAVG: 1049500 846.889 -72.0353 224.398 -72.0353 526.808 76.9523 239.996 62.4174 -1392.89 GPRESSAVG: 1049500 839.763 -83.2538 223.444 -71.3105 533.512 65.4077 235.04 62.842 -1395.41 ENERGY: 1049500 6364.0856 12206.2157 5040.1512 260.8277 -113517.0133 1407.3487 2.4705 0.0000 35314.0177 -52921.8962 309.3995 -88235.9139 -52740.7517 309.4824 -11960.1757 109.2810 456154.9882 -6.3987 -7.3791 SMD 1049600 -14.4673 -8.89426 -5.25035 0 -0 45.9774 PRESSURE: 1049600 -11361.9 77.2542 289.96 77.2542 -12144.9 -193.314 302 -206 -13170.4 GPRESSURE: 1049600 808.509 210.856 180.414 34.1968 382.843 -231.165 3.80301 -284.233 -1071.15 PRESSAVG: 1049600 794.725 -146.884 201.081 -146.884 555.948 85.9227 217.722 75.0778 -1309.12 GPRESSAVG: 1049600 802.401 -144.005 203.539 -141.862 548.492 102.626 208.921 72.7316 -1307.45 ENERGY: 1049600 6391.9303 12131.6890 5057.7802 261.4657 -113107.1510 1112.1784 2.4130 0.0000 35105.8850 -53043.8094 307.5759 -88149.6944 -52863.8560 308.5855 -12225.7402 40.0681 456255.2859 13.8503 14.4806 SMD 1049700 -14.3669 -8.98392 -5.13434 0 -0 5.3295 PRESSURE: 1049700 -11748.6 -129.696 134.458 -129.696 -11507.8 71.1843 142.298 57.2068 -13629.1 GPRESSURE: 1049700 567.174 -76.4861 173.61 -59.8584 891.355 7.56859 322.181 -54.5636 -1550.54 PRESSAVG: 1049700 780.892 -105.038 228.197 -105.038 567.25 -72.1312 239.877 -85.9904 -1311.75 GPRESSAVG: 1049700 776.841 -92.2822 219.94 -123.605 572.943 -85.906 248.065 -75.5196 -1309.82 ENERGY: 1049700 6350.1109 12131.9776 5072.1037 253.7657 -113392.5574 1167.9372 2.3767 0.0000 35295.7470 -53118.5386 309.2394 -88414.2856 -52929.0204 307.9477 -12295.1949 -30.6718 455834.1608 12.1292 13.3225 SMD 1049800 -14.3418 -9.12913 -5.05051 0 0 -24.1421 PRESSURE: 1049800 -11494.4 -171.906 -37.2814 -171.906 -12170 4.96502 -36.3315 -10.8781 -13386.6 GPRESSURE: 1049800 932.589 14.396 182.761 -156.156 514.521 -26.5718 15.6211 -176.061 -1317.25 PRESSAVG: 1049800 779.796 -23.6718 83.7153 -23.6718 529.669 -6.77289 88.6079 -21.4479 -1273.93 GPRESSAVG: 1049800 779.612 -29.9807 92.4758 -9.88422 529.944 -0.574006 87.191 -24.2293 -1281.37 ENERGY: 1049800 6394.8260 12201.0379 5048.3641 261.7882 -113292.2379 1095.1661 1.4227 0.0000 35119.4183 -53170.2147 307.6945 -88289.6329 -52988.0834 308.5244 -12350.3520 43.2874 455818.6736 11.8436 9.3943 SMD 1049900 -14.2678 -8.45009 -5.03751 0 0 -29.0031 PRESSURE: 1049900 -12013.9 -336.065 93.1889 -336.065 -12462.6 42.4945 90.3939 30.0643 -13449.3 GPRESSURE: 1049900 355.73 18.912 211.237 13.7391 189.106 42.6398 165.529 -166.081 -1174.05 PRESSAVG: 1049900 692.646 -84.2894 182.847 -84.2894 491.95 44.7881 185.026 28.6339 -1218.73 GPRESSAVG: 1049900 692.334 -91.2553 184.577 -84.3782 489.701 40.5355 186.761 29.1149 -1213.47 ENERGY: 1049900 6431.3707 12224.4571 5051.5538 254.4840 -113253.1849 1066.3813 0.6961 0.0000 35091.8845 -53132.3575 307.4533 -88224.2419 -52948.3251 307.8233 -12641.9364 -209.7384 455138.9876 -11.3791 -10.4764 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1050000 -14.0269 -8.85824 -5.25299 0 -0 45.5048 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1050000 -11426.8 -290.397 412.356 -290.397 -11653.4 23.1269 409.441 23.0547 -13545.6 GPRESSURE: 1050000 578.705 -164.162 223.834 -91.8968 655.588 -92.8212 299.017 -2.71716 -1435.43 PRESSAVG: 1050000 764.558 -72.0834 166.136 -72.0834 504.693 -125.847 165.048 -132.915 -1277.42 GPRESSAVG: 1050000 760.954 -55.724 159.24 -78.9112 501.169 -114.973 161.225 -131.172 -1274.34 TIMING: 1050000 CPU: 23967.8, 0.0228347/step Wall: 23967.8, 0.0228347/step, 31.3977 hours remaining, 176.097656 MB of memory 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 6299.9703 12205.2871 4993.0413 248.0444 -113390.0348 1274.5303 0.7138 0.0000 35313.2993 -53055.1484 309.3932 -88368.4477 -52864.6579 308.8556 -12208.6121 -67.0452 455770.9732 -2.7225 -4.0732 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 -14.1726 -9.36813 -5.12225 0 0 -0.259406 PRESSURE: 1050100 -11063.9 472.448 110.798 472.448 -11418 -253.936 102.345 -260.707 -12721.6 GPRESSURE: 1050100 813.063 549.334 -126.844 316.935 906.524 -107.145 -36.0742 -131.78 -774.67 PRESSAVG: 1050100 596.065 1.80186 -7.23358 1.80186 496.184 -142.46 -12.8415 -145.255 -1182.38 GPRESSAVG: 1050100 599.664 -11.0024 1.22291 9.36377 500.671 -153.36 -15.6593 -143.718 -1185.46 ENERGY: 1050100 6378.0224 12355.0003 5015.2620 259.7208 -113523.3056 1338.0251 1.4922 0.0000 35085.5613 -53090.2215 307.3979 -88175.7828 -52909.0249 308.3119 -11734.5128 314.9725 455316.6842 -30.0445 -28.3740 SMD 1050200 -14.6634 -8.99158 -4.79364 0 0 -114.765 PRESSURE: 1050200 -11537.8 142.804 582.791 142.804 -11907 351.653 582.226 347.544 -12886.2 GPRESSURE: 1050200 508.48 100.833 301.533 101.147 574.828 372.447 276.85 307.157 -762.83 PRESSAVG: 1050200 737.904 26.7262 115.754 26.7262 448.382 -43.699 109.405 -49.9147 -1105.31 GPRESSAVG: 1050200 736.99 31.9983 103.919 30.8707 454.438 -40.7226 116.644 -60.134 -1108.51 ENERGY: 1050200 6459.3038 12116.3391 5066.1416 265.9872 -113506.9461 1297.1242 1.2188 0.0000 35163.5695 -53137.2621 308.0813 -88300.8315 -52953.9794 308.0388 -12110.3467 106.8259 454864.8217 26.9913 27.6392 SMD 1050300 -14.5264 -9.05391 -4.82242 0 0 -105.113 PRESSURE: 1050300 -12353.7 31.5246 60.9536 31.5246 -12076.7 179.617 66.099 182.722 -13567.8 GPRESSURE: 1050300 19.6781 108.752 -107.666 74.591 40.5772 33.9339 -54.1384 222.377 -1690.22 PRESSAVG: 1050300 645.105 191.855 96.3961 191.855 527.156 -82.764 101.071 -84.9396 -1221.84 GPRESSAVG: 1050300 649.978 180.799 93.4285 188.295 517.644 -79.8806 103.356 -70.7123 -1221.09 ENERGY: 1050300 6361.4896 12296.3601 5043.0596 263.8246 -113428.2239 1170.5700 1.4204 0.0000 35195.4551 -53096.0446 308.3607 -88291.4997 -52907.8120 308.9643 -12666.0659 -543.3224 455258.4246 -16.5278 -17.8228 SMD 1050400 -14.3329 -9.19882 -5.0261 0 0 -34.7034 PRESSURE: 1050400 -11777.2 -112.588 74.0593 -112.588 -11295.5 -223.32 86.0713 -208.339 -12749.9 GPRESSURE: 1050400 790.929 -215.926 77.884 -128.663 985.939 -312.274 -46.7204 -162.123 -662.32 PRESSAVG: 1050400 588.253 -24.4087 90.018 -24.4087 658.66 -25.0076 93.3075 -15.1033 -1173.36 GPRESSAVG: 1050400 590.097 -24.7295 107.35 -30.3415 661.731 -24.7324 88.8304 -27.6936 -1172.48 ENERGY: 1050400 6455.6677 12285.9087 5024.2539 241.7662 -113706.0832 1473.5324 1.9008 0.0000 35140.9270 -53082.1264 307.8829 -88223.0534 -52904.2829 309.4104 -11940.8662 371.5158 454364.2035 24.5166 26.4499 SMD 1050500 -14.3828 -8.84298 -5.38303 0 -0 88.9419 PRESSURE: 1050500 -11867.3 413.956 365.523 413.956 -12171.3 -88.9559 373.486 -87.1974 -13741.7 GPRESSURE: 1050500 349.387 197.602 127.919 294.351 337.776 -64.233 259.667 -57.7562 -1465.29 PRESSAVG: 1050500 589.937 -42.8701 150.089 -42.8701 731.302 -98.8904 161.744 -90.9691 -1357.76 GPRESSAVG: 1050500 594.325 -30.6192 135.902 -43.2051 738.213 -95.8499 165.531 -87.0052 -1364.55 ENERGY: 1050500 6321.7453 12266.2924 5083.2047 247.2481 -113396.2936 1236.0363 1.7440 0.0000 35087.7951 -53152.2276 307.4174 -88240.0227 -52965.1118 309.0254 -12593.4311 -259.3751 455851.8289 -12.1727 -10.6710 SMD 1050600 -14.5058 -9.25372 -5.53078 0 -0 139.922 PRESSURE: 1050600 -11606.3 -38.0302 69.2001 -38.0302 -11560.5 15.8835 79.2289 17.0947 -13013.7 GPRESSURE: 1050600 551.131 -48.3902 -14.0973 7.58646 796.21 64.6219 109.347 -81.0493 -982.611 PRESSAVG: 1050600 577.866 96.8983 27.5748 96.8983 700.717 -24.3158 37.589 -22.3955 -1284.88 GPRESSAVG: 1050600 564.368 84.1136 31.2977 102.614 696.651 -33.7748 37.1041 -19.1913 -1277.59 ENERGY: 1050600 6373.7089 12212.5502 5069.3370 250.2020 -113302.8871 1148.4430 1.6534 0.0000 35060.9704 -53186.0223 307.1824 -88246.9926 -53004.8609 308.1971 -12060.1618 121.5766 455362.9650 -2.0985 -5.5236 SMD 1050700 -15.0434 -9.9582 -5.06131 0 0 -23.5167 PRESSURE: 1050700 -11378.9 -302.072 2.67514 -302.072 -11657.6 -192.726 20.5092 -197.515 -13585.2 GPRESSURE: 1050700 884.143 -61.9727 -4.43615 -38.5688 633.384 -175.552 32.4337 -78.7858 -1333.06 PRESSAVG: 1050700 629.031 -71.5662 127.948 -71.5662 676.207 -22.7817 141.905 -25.8169 -1241.47 GPRESSAVG: 1050700 639.621 -55.7176 135.557 -78.5402 669.559 -20.8325 143.025 -17.1096 -1240.88 ENERGY: 1050700 6362.0742 12166.2603 5014.0753 215.2348 -113406.5676 1174.9851 1.7158 0.0000 35280.7871 -53191.4349 309.1083 -88472.2220 -53001.8066 308.8556 -12207.2427 61.4897 455985.9840 21.2558 22.7664 SMD 1050800 -14.4717 -9.48418 -4.62781 0 0 -174.459 PRESSURE: 1050800 -11699.6 -603.2 198.47 -603.2 -11717.7 -54.6596 216.515 -59.8796 -13567.5 GPRESSURE: 1050800 576.347 -445.36 141.814 -335.308 745.065 -118.355 214.286 -194.719 -1276.95 PRESSAVG: 1050800 571.724 -101.19 88.8437 -101.19 819.687 -59.9977 105.505 -66.4311 -1298.09 GPRESSAVG: 1050800 573.857 -106.526 85.7579 -95.5714 818.846 -52.728 108.688 -75.7514 -1297.9 ENERGY: 1050800 6387.5083 12328.2769 5036.7632 233.3721 -113264.4259 1104.0147 1.5108 0.0000 34991.0914 -53181.8884 306.5702 -88172.9798 -53007.5912 308.6532 -12328.2420 14.8196 455602.8110 31.1080 31.5997 SMD 1050900 -14.309 -9.57475 -4.44204 0 0 -239.341 PRESSURE: 1050900 -10983.2 -370.804 199.586 -370.804 -11817 3.37519 220.618 0.17118 -13708 GPRESSURE: 1050900 926.069 -148.905 222.363 -170.706 643.015 153.778 317.605 59.6076 -1306.25 PRESSAVG: 1050900 724.941 -96.8981 51.5122 -96.8981 706.761 -102.361 70.6324 -107.463 -1341.24 GPRESSAVG: 1050900 721.037 -101.754 51.8787 -102.836 713.288 -108.343 63.7481 -105.744 -1344.26 ENERGY: 1050900 6381.0599 12191.0314 5039.6978 238.9357 -113516.6610 1232.5709 1.9451 0.0000 35184.4931 -53246.9271 308.2646 -88431.4202 -53062.8273 308.8618 -12169.4003 87.6111 455515.0732 30.1540 30.0220 SMD 1051000 -14.8675 -9.2222 -4.8067 0 0 -113.006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1051000 -11317.1 -306.209 -254.244 -306.209 -11627.8 -107.745 -234.273 -110.354 -13821.1 GPRESSURE: 1051000 580.843 -187.003 -99.6265 -331.246 788.599 -188.826 -91.9952 -189.145 -1344.43 PRESSAVG: 1051000 703.518 -133.458 94.442 -133.458 688.357 -41.0684 115.875 -42.4516 -1414.46 GPRESSAVG: 1051000 698.395 -118.127 85.9274 -141.095 686.033 -37.8486 116.347 -41.755 -1414.13 TIMING: 1051000 CPU: 23990.7, 0.022852/step Wall: 23990.7, 0.022852/step, 31.4152 hours remaining, 176.097656 MB of memory 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 6358.5737 12051.4639 5049.5554 239.5160 -113233.5587 1159.7952 2.6752 0.0000 35115.8847 -53256.0946 307.6635 -88371.9793 -53075.8629 308.6063 -12255.3614 8.3370 455849.6694 -7.5277 -9.8992 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 -14.6843 -9.17311 -5.22678 0 -0 32.5781 PRESSURE: 1051100 -11696.4 -46.2042 -89.5185 -46.2042 -10920.2 -15.9018 -76.1049 -27.1648 -13319.5 GPRESSURE: 1051100 649.321 50.8886 53.3465 30.6416 1240.64 -140.522 -31.663 62.6279 -1243.16 PRESSAVG: 1051100 561.086 -143.881 76.9306 -143.881 725.587 11.1352 91.6828 4.11675 -1378.61 GPRESSAVG: 1051100 569.581 -161.128 77.0469 -135.109 714.885 -0.220023 101.168 0.967956 -1373.74 ENERGY: 1051100 6272.3164 12219.6374 5066.3112 261.9321 -113096.0014 1109.6884 2.5394 0.0000 34923.6984 -53239.8781 305.9797 -88163.5765 -53055.7480 306.7542 -11978.6929 215.6001 456311.3716 -30.6457 -29.7572 SMD 1051200 -14.4933 -9.10793 -5.26411 0 -0 45.1997 PRESSURE: 1051200 -11415.1 -438.153 300.756 -438.153 -11664.1 -169.524 310.082 -174.659 -13274.1 GPRESSURE: 1051200 808.371 -114.243 183.355 -337.654 578.738 -123.295 252.628 40.803 -1270.7 PRESSAVG: 1051200 596.468 -116.821 87.9987 -116.821 722.036 -25.6756 98.8067 -35.2034 -1352.97 GPRESSAVG: 1051200 586.348 -114.641 92.8187 -119.316 731.06 -14.5863 91.0516 -35.1466 -1346.26 ENERGY: 1051200 6377.0178 12131.1632 4999.7168 228.6524 -113740.4166 1506.5288 1.9684 0.0000 35218.8837 -53276.4855 308.5660 -88495.3691 -53087.9682 307.7093 -12117.7568 38.8026 455903.8067 -11.4873 -9.6168 SMD 1051300 -14.116 -9.06313 -4.80815 0 0 -113.547 PRESSURE: 1051300 -11252.4 -141.616 325.491 -141.616 -12181.6 60.266 337.136 57.3442 -14003.9 GPRESSURE: 1051300 959.019 -55.4672 93.6523 -18.9698 197.478 60.4552 263.667 -32.9902 -1632.46 PRESSAVG: 1051300 704.021 -88.9239 143.055 -88.9239 657.59 -97.6957 153.735 -102.75 -1318 GPRESSAVG: 1051300 709.636 -96.4097 147.004 -81.1797 662.932 -111.383 148.076 -101.741 -1319.6 ENERGY: 1051300 6439.4041 12254.9873 5022.7237 249.8839 -113482.6478 1288.7057 2.3491 0.0000 34981.7633 -53242.8307 306.4885 -88224.5940 -53061.3784 308.5947 -12479.3116 -158.6542 455995.0056 14.5368 17.6549 SMD 1051400 -14.1401 -9.25473 -4.55569 0 0 -201.596 PRESSURE: 1051400 -11951.6 -247.633 29.1524 -247.633 -11501.7 1.25063 43.129 -3.18109 -14041.5 GPRESSURE: 1051400 441.882 -191.66 -13.4921 -133.112 781.826 93.3116 -28.7023 12.3465 -1393.54 PRESSAVG: 1051400 746.614 -145.003 110.751 -145.003 627.013 -82.4123 124.324 -85.8137 -1472.72 GPRESSAVG: 1051400 753.213 -135.583 103.368 -149.397 613.9 -63.1292 127.189 -89.8495 -1470.92 ENERGY: 1051400 6319.2382 12174.4663 5036.5267 224.4545 -113201.0371 1036.2535 1.1033 0.0000 35117.7260 -53291.2686 307.6797 -88408.9946 -53102.6621 308.2136 -12498.2448 -56.6106 455399.2557 -33.0325 -34.6032 SMD 1051500 -14.0408 -9.09726 -5.12157 0 0 -5.35913 PRESSURE: 1051500 -11980.7 -279.074 375.485 -279.074 -11213.6 -130.313 385.887 -126.191 -13641.2 GPRESSURE: 1051500 621.161 -240.775 -9.27648 -158.409 843.648 -98.2654 192.245 92.7371 -1298.73 PRESSAVG: 1051500 730.961 -169.856 224.893 -169.856 713.532 -22.8138 237.138 -25.6771 -1280.05 GPRESSAVG: 1051500 722.17 -172.194 223.064 -172.003 716.061 -30.2595 249.601 -28.937 -1287.42 ENERGY: 1051500 6406.4868 12312.5339 4981.3261 248.4323 -113652.8201 1360.2124 0.9059 0.0000 35055.7726 -53287.1502 307.1369 -88342.9228 -53113.3111 307.9585 -12278.4730 55.3610 454059.7026 54.8140 50.2702 SMD 1051600 -14.4215 -9.08399 -5.52009 0 -0 132.735 PRESSURE: 1051600 -11624 -37.0561 379.848 -37.0561 -11223.2 -22.3694 392.439 -18.6711 -13520.2 GPRESSURE: 1051600 736.274 47.2481 170.805 7.72737 807.602 82.6539 230.61 -23.4518 -1228.71 PRESSAVG: 1051600 592.044 -36.2994 246.259 -36.2994 716.721 -51.7244 258.308 -52.2232 -1307.2 GPRESSAVG: 1051600 591.98 -38.5964 254.108 -40.9861 716.973 -54.3509 243.694 -48.8345 -1314.09 ENERGY: 1051600 6356.0783 12208.0416 5064.1928 245.8549 -113483.7521 1276.5227 1.1915 0.0000 34969.2767 -53362.5937 306.3791 -88331.8704 -53174.5308 307.9479 -12122.4517 105.0551 454794.5311 0.5201 -1.7114 SMD 1051700 -14.6286 -9.13158 -5.13494 0 0 -1.41149 PRESSURE: 1051700 -10864.8 37.6513 471.014 37.6513 -11122 -195.265 476.764 -179.379 -13278.5 GPRESSURE: 1051700 1062.36 -41.2881 349.299 -135.074 778.922 -131.124 433.198 -238.013 -1016.4 PRESSAVG: 1051700 657.733 -55.0463 242.521 -55.0463 701.189 -54.5391 251.33 -44.6755 -1409.79 GPRESSAVG: 1051700 657.622 -46.5365 245.84 -52.291 707.68 -46.5075 255.195 -40.3669 -1406.27 ENERGY: 1051700 6345.2496 12261.0331 5055.4066 240.6109 -113892.9490 1386.8610 1.2589 0.0000 35209.9278 -53392.6010 308.4875 -88602.5288 -53204.0468 308.1957 -11755.0895 274.9613 454101.0550 -16.9574 -13.6574 SMD 1051800 -14.3398 -9.12953 -4.5745 0 0 -196.453 PRESSURE: 1051800 -11728.6 235.276 213.16 235.276 -11271.3 -435.506 221.914 -423.638 -13642.3 GPRESSURE: 1051800 359.353 56.771 226.435 208.311 582.593 -465.01 205.33 -156.532 -1485.19 PRESSAVG: 1051800 706.774 -18.5289 188.172 -18.5289 735.748 -44.3539 198.684 -29.2808 -1382.86 GPRESSAVG: 1051800 709.097 -22.0269 184.903 -23.5593 739.229 -52.8846 202.937 -31.7588 -1380.46 ENERGY: 1051800 6373.7057 12262.2122 5008.5595 221.7899 -113457.4962 1109.2110 1.3845 0.0000 35112.7446 -53367.8888 307.6360 -88480.6334 -53181.6868 308.2210 -12214.0908 -181.0798 455326.3668 19.8863 22.6226 SMD 1051900 -14.1352 -8.75391 -4.56885 0 0 -198.764 PRESSURE: 1051900 -11407.9 12.7666 13.8322 12.7666 -11054.9 -241.263 25.3375 -237.066 -13612 GPRESSURE: 1051900 1203.69 -88.5918 163.251 -60.9849 1076.78 -287.969 155.151 -176.381 -1402.93 PRESSAVG: 1051900 555.319 12.8891 157.188 12.8891 724.655 -103.053 167.985 -92.9954 -1327.96 GPRESSAVG: 1051900 559.499 13.0771 152.197 31.1366 719.812 -101.071 165.211 -91.0887 -1324.02 ENERGY: 1051900 6426.3005 12203.9078 5023.8390 256.0807 -113574.2540 1222.6404 1.5045 0.0000 35057.3218 -53382.6593 307.1504 -88439.9811 -53201.4592 307.7310 -12024.9244 292.5135 455284.9645 -15.9963 -14.9014 SMD 1052000 -14.4191 -9.1295 -5.1009 0 0 -14.2794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1052000 -11611.7 108.104 182.162 108.104 -11762.4 -366.544 189.272 -360.878 -13820.4 GPRESSURE: 1052000 812.698 40.3512 233.324 -72.9447 579.976 -248.156 200.483 -204.518 -1454.2 PRESSAVG: 1052000 736.733 35.4007 161.77 35.4007 673.484 -153.028 171.857 -148.885 -1357.12 GPRESSAVG: 1052000 729.937 31.7105 160.938 23.2017 685.568 -150.413 177.026 -151.97 -1359.63 TIMING: 1052000 CPU: 24013.6, 0.0228823/step Wall: 24013.6, 0.0228823/step, 31.4504 hours remaining, 176.097656 MB of memory 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 6374.7408 12225.4130 5088.3889 233.9975 -113703.4072 1262.5925 2.4803 0.0000 35112.1806 -53403.6136 307.6311 -88515.7943 -53213.1374 308.0389 -12398.1691 -20.5088 455104.0073 17.6998 18.6232 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 -14.5143 -9.28849 -5.29436 0 -0 52.5819 PRESSURE: 1052100 -11803.1 105.996 592.861 105.996 -11709.8 131.08 595.028 136.676 -13733.9 GPRESSURE: 1052100 662.953 11.5176 399.366 -79.516 661.786 217.266 459.827 95.0847 -1494.78 PRESSAVG: 1052100 678.848 65.1155 213.945 65.1155 642.321 -100.952 217.514 -90.7044 -1365.69 GPRESSAVG: 1052100 677.035 65.817 209.962 63.7753 633.193 -103.316 208.382 -84.9196 -1359.9 ENERGY: 1052100 6311.3770 12110.6773 5042.3778 245.0457 -113818.9900 1489.1117 1.9045 0.0000 35205.7097 -53412.7863 308.4505 -88618.4959 -53219.6801 307.8510 -12415.6310 -56.6816 454852.5681 -14.8417 -16.5574 SMD 1052200 -14.365 -9.24937 -4.94539 0 0 -68.9968 PRESSURE: 1052200 -12054.7 32.7821 211.19 32.7821 -11524.4 105.165 212.458 107.795 -13555.9 GPRESSURE: 1052200 584.677 -99.9427 98.9103 -122.58 921.784 107.368 250.312 -2.3556 -1220.51 PRESSAVG: 1052200 561.902 87.5004 233.508 87.5004 680.8 26.0947 235.155 28.957 -1277.14 GPRESSAVG: 1052200 566.601 90.4014 244.195 90.0805 681.334 19.594 245.094 39.3416 -1284.33 ENERGY: 1052200 6457.2295 12075.7167 5031.7947 229.1665 -113558.8991 1196.1174 1.8014 0.0000 35153.4300 -53413.6429 307.9925 -88567.0729 -53234.2464 308.0958 -12378.3140 95.3169 454554.4858 -11.4785 -12.1303 LDB: ============= START OF LOAD BALANCING ============== 24026.8 LDB: ============== END OF LOAD BALANCING =============== 24026.8 SMD 1052300 -13.911 -8.84222 -4.90581 0 0 -83.0928 PRESSURE: 1052300 -11822.2 434.818 363.536 434.818 -12421.5 265.675 373.005 264.821 -14068.2 GPRESSURE: 1052300 493.452 202.057 77.7127 196.101 20.0948 212.583 334.243 220.962 -1943.36 PRESSAVG: 1052300 584.307 -11.1821 125.193 -11.1821 580.282 15.0824 132.824 13.5424 -1194.38 GPRESSAVG: 1052300 582.986 -19.6358 122.241 -5.40332 572.06 7.24831 131.749 -5.60065 -1192.63 ENERGY: 1052300 6401.1447 12158.3356 5005.6189 245.0549 -113122.6718 901.3221 1.1183 0.0000 35064.7775 -53345.2998 307.2158 -88410.0774 -53162.6634 307.6399 -12770.6295 -476.6057 456470.5140 -9.9309 -12.5284 LDB: ============= START OF LOAD BALANCING ============== 24029.1 LDB: TIME 24029.1 LOAD: AVG 1.56633 MAX 1.61182 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28743 LDB: TIME 24029.1 LOAD: AVG 1.56633 MAX 1.61182 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28743 LDB: ============== END OF LOAD BALANCING =============== 24029.1 SMD 1052400 -13.9428 -8.87059 -4.91468 0 0 -80.3585 PRESSURE: 1052400 -11368.8 53.9427 356.954 53.9427 -11430.4 238.56 361.754 236.635 -13113.3 GPRESSURE: 1052400 907.04 -91.3586 187.904 -162.905 1000.38 -2.065 406.49 152.162 -1049.32 PRESSAVG: 1052400 630.337 10.7406 103.533 10.7406 551.542 29.2669 109.932 28.4896 -1286.99 GPRESSAVG: 1052400 628.186 22.2865 112.494 14.5044 556.1 34.4518 96.133 29.4552 -1294.29 ENERGY: 1052400 6332.8482 12189.8573 5117.4177 235.5508 -113642.5387 1295.4762 0.9948 0.0000 35121.9624 -53348.4312 307.7168 -88470.3937 -53169.3430 307.4135 -11970.8485 286.0354 454518.4320 -35.0369 -36.6680 SMD 1052500 -14.1951 -8.74515 -5.06886 0 0 -27.1448 PRESSURE: 1052500 -11743 233.637 355.055 233.637 -11628.6 309.389 361.138 309.77 -13464.4 GPRESSURE: 1052500 510.869 100.528 311.628 191.597 564.525 86.8783 287.693 341.199 -1533.82 PRESSAVG: 1052500 673.558 31.9874 152.928 31.9874 610.784 -16.657 158.172 -17.3291 -1307.59 GPRESSAVG: 1052500 671.345 42.9706 144.799 16.4995 607.603 -15.3794 175.91 -2.93158 -1310.34 ENERGY: 1052500 6347.1896 12249.9816 5029.7181 263.0665 -113235.9723 1087.3297 1.4508 0.0000 34968.7894 -53288.4466 306.3748 -88257.2360 -53101.4074 307.9380 -12278.6961 -152.8072 456429.1315 -7.7505 -10.4645 SMD 1052600 -14.0172 -8.96928 -5.26407 0 -0 40.3211 PRESSURE: 1052600 -11496.8 23.9775 414.462 23.9775 -11725.6 -218.765 416.843 -214.739 -13437.9 GPRESSURE: 1052600 726.105 168.006 249.747 55.9591 430.543 -35.6943 244.24 -190.116 -1376.97 PRESSAVG: 1052600 671.518 -21.8332 171.211 -21.8332 489.398 -143.505 174.726 -139.406 -1190.2 GPRESSAVG: 1052600 678.271 -28.258 170.894 -10.6151 486.436 -123.354 164.228 -146.766 -1194.52 ENERGY: 1052600 6388.9668 12112.6125 5049.0378 242.7288 -113142.4458 927.9107 1.4976 0.0000 35096.6084 -53323.0833 307.4947 -88419.6917 -53136.2552 307.4987 -12220.1222 -73.4401 455874.0658 -9.7622 -9.9389 SMD 1052700 -14.3825 -9.34113 -5.58913 0 -0 152.898 PRESSURE: 1052700 -10750.9 -315.8 299.765 -315.8 -11169.1 -255.28 307.143 -255.393 -13199.6 GPRESSURE: 1052700 1304.21 2.80536 179.185 -97.2035 1091.92 -196.216 147.693 -236.862 -973.429 PRESSAVG: 1052700 575.52 113.59 200.911 113.59 524.421 -62.0164 206.006 -58.8887 -1127.29 GPRESSAVG: 1052700 575.335 109.346 197.404 114.08 526.497 -77.0248 205.52 -59.8437 -1113.45 ENERGY: 1052700 6380.3859 12075.8010 5071.7316 230.8167 -113544.3941 1428.3403 2.1653 0.0000 34991.0610 -53364.0922 306.5699 -88355.1532 -53170.7853 308.2212 -11706.5442 474.2335 454755.4205 -9.1147 -3.8716 SMD 1052800 -14.7565 -9.23624 -5.4855 0 -0 116.552 PRESSURE: 1052800 -11015 -157.834 216.595 -157.834 -11350.6 -338.047 223.331 -341.912 -13347.8 GPRESSURE: 1052800 1085.34 91.3566 208.518 -70.0282 775.756 -111.277 231.226 -303.91 -1117.43 PRESSAVG: 1052800 664.949 42.9671 61.4539 42.9671 659.317 -44.8183 69.1677 -50.0046 -1358.32 GPRESSAVG: 1052800 671.187 39.9652 67.3698 32.243 661.971 -45.222 74.1292 -51.4764 -1358.2 ENERGY: 1052800 6313.5375 12154.0140 5052.0446 239.0385 -113738.3670 1489.6847 1.9391 0.0000 35022.9168 -53465.1919 306.8490 -88488.1087 -53279.0197 307.6726 -11904.4601 247.8864 455284.1944 -11.3499 -8.3486 SMD 1052900 -14.8038 -8.66082 -5.16415 0 -0 4.56911 PRESSURE: 1052900 -11605.7 -140.305 277.706 -140.305 -11541.9 -240.903 284.145 -248.633 -12679.8 GPRESSURE: 1052900 506.582 155.355 276.492 32.8935 571.828 162.693 154.298 -101.39 -1036.66 PRESSAVG: 1052900 607.99 31.1663 184.521 31.1663 599.628 -80.6319 189.417 -85.4024 -1204.17 GPRESSAVG: 1052900 597.947 35.4581 182.269 33.713 610.902 -80.6383 183.613 -82.4383 -1213.7 ENERGY: 1052900 6303.9080 12038.9396 5120.6292 240.4967 -113662.7265 1560.6332 3.1650 0.0000 34873.5669 -53521.3880 305.5405 -88394.9549 -53338.7870 307.0124 -11942.4689 13.9183 455807.6178 1.1479 -1.6155 SMD 1053000 -14.6808 -9.05455 -4.80638 0 0 -120.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1053000 -11238.7 -202.012 450.15 -202.012 -11943.4 -407.992 454.471 -407.847 -13208.1 GPRESSURE: 1053000 770.479 -60.1353 119.192 5.92498 146.842 -329.186 196.188 -311.339 -1222.12 PRESSAVG: 1053000 650.084 -4.28428 179.819 -4.28428 573.59 -68.079 186.703 -72.9139 -1191.05 GPRESSAVG: 1053000 650.87 -11.8993 184.142 -4.67977 569.112 -73.1036 183.001 -74.0074 -1183.56 TIMING: 1053000 CPU: 24036.4, 0.0228768/step Wall: 24036.4, 0.0228768/step, 31.4365 hours remaining, 176.097656 MB of memory 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 6266.9620 12281.0602 5063.7431 246.1093 -113588.3227 1308.9848 2.7728 0.0000 34863.8411 -53554.8494 305.4553 -88418.6906 -53366.4813 307.0924 -12130.0973 -101.5993 456636.2934 10.8738 12.1393 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 -14.6007 -9.22525 -4.94544 0 0 -72.1057 PRESSURE: 1053100 -11974.8 -23.8557 248.678 -23.8557 -12389.8 -131.638 255.381 -133.971 -13617.8 GPRESSURE: 1053100 190.791 10.4705 120.463 34.5664 128.518 -75.8175 12.2259 -77.2955 -1456.99 PRESSAVG: 1053100 586.288 -21.7222 201.544 -21.7222 648.455 -95.8662 204.749 -100.809 -1131.18 GPRESSAVG: 1053100 597.856 -13.8172 193.56 -20.6818 643.923 -91.3807 217.053 -98.2063 -1136.02 ENERGY: 1053100 6385.3645 12175.1526 5058.0001 235.2833 -113471.9952 1299.1637 2.1828 0.0000 34791.9187 -53524.9296 304.8252 -88316.8483 -53338.6317 307.0658 -12660.8036 -379.2268 456350.0628 34.5216 35.2521 SMD 1053200 -14.4761 -9.19624 -5.09195 0 0 -21.5544 PRESSURE: 1053200 -11809.6 503.018 476.346 503.018 -11877.6 -308.699 476.111 -307.633 -13202.2 GPRESSURE: 1053200 287.418 374.605 347.698 196.98 886.54 -95.3525 370.817 -129.572 -1207.46 PRESSAVG: 1053200 661.477 79.586 203.727 79.586 557.347 -39.8963 206.33 -39.2875 -1130.43 GPRESSAVG: 1053200 650.142 76.2329 202.281 79.8191 561.798 -38.1728 203.074 -45.4034 -1130.95 ENERGY: 1053200 6310.3332 12095.5526 5044.2355 234.1177 -113517.1592 1228.2044 2.1500 0.0000 35105.3095 -53497.2563 307.5709 -88602.5658 -53311.8417 307.0145 -12296.4574 -11.1688 455969.2653 29.4651 26.9981 SMD 1053300 -14.4463 -8.85044 -5.0691 0 0 -29.841 PRESSURE: 1053300 -12206.1 -206.199 246.642 -206.199 -11651.4 -230.564 252.262 -228.631 -13506.4 GPRESSURE: 1053300 97.1724 -139.136 205.358 -42.627 546.122 -75.6561 92.8972 -49.1214 -1358.16 PRESSAVG: 1053300 441.114 39.2875 167.15 39.2875 659.243 -173.253 169.165 -172.286 -1187.27 GPRESSAVG: 1053300 448.113 40.7259 173.347 37.796 660.073 -178.601 160.36 -165.996 -1184.21 ENERGY: 1053300 6338.0849 12163.6558 5048.8811 242.5402 -113298.8913 1044.5446 3.1307 0.0000 35091.6152 -53366.4387 307.4509 -88458.0540 -53179.6281 307.1750 -12454.6310 -238.2875 455472.5964 -28.9717 -25.3409 SMD 1053400 -14.6172 -8.62287 -5.0379 0 0 -41.0258 PRESSURE: 1053400 -11543.5 145.453 383.475 145.453 -11488.1 -201.082 398.622 -201.621 -13083.9 GPRESSURE: 1053400 936.296 224.728 90.1195 115.706 840.951 -114.525 84.7475 41.8992 -1064.97 PRESSAVG: 1053400 552.798 0.651744 219.027 0.651744 736.124 -106.557 230.53 -108.855 -1302.47 GPRESSAVG: 1053400 553.386 5.08875 212.393 -1.09132 734.829 -104.39 242.233 -117.954 -1305.81 ENERGY: 1053400 6294.2389 12176.1481 5037.7187 255.7834 -113483.4684 1266.6197 2.6309 0.0000 35055.9693 -53394.3593 307.1386 -88450.3286 -53205.3163 307.2677 -12038.5074 237.4272 454800.9482 -4.5153 -5.8635 SMD 1053500 -14.4664 -9.00175 -5.08144 0 0 -26.2481 PRESSURE: 1053500 -11898.8 327.369 245.108 327.369 -11342 -403.639 266.075 -411.371 -13240.3 GPRESSURE: 1053500 560.88 366.31 212.631 136.17 860.629 -162.318 95.0478 -174.951 -874.685 PRESSAVG: 1053500 637.522 24.1833 143.02 24.1833 649.426 -127.875 159.704 -132.377 -1232.31 GPRESSAVG: 1053500 628.705 24.2532 150.428 31.2117 641.984 -128.196 152.841 -133.243 -1226.92 ENERGY: 1053500 6243.0429 12197.1623 5066.1431 227.3056 -113458.2843 1210.1435 2.3200 0.0000 35139.0479 -53373.1190 307.8665 -88512.1669 -53175.9090 307.6916 -12160.3646 182.2750 455855.5543 18.2130 14.5907 SMD 1053600 -14.3835 -8.48568 -5.15336 0 0 -1.61053 PRESSURE: 1053600 -12016.1 11.7551 264.068 11.7551 -12300 -87.3686 278.487 -91.1822 -13429.6 GPRESSURE: 1053600 426.236 -178.349 213.524 -70.8224 45.0643 -56.6739 200.328 -168.82 -1439 PRESSAVG: 1053600 564.223 24.6838 198.122 24.6838 579.032 -78.5206 215.899 -85.6806 -1282.79 GPRESSAVG: 1053600 575.408 20.1987 195.265 18.8897 581.695 -69.4993 216.506 -83.8064 -1290.76 ENERGY: 1053600 6340.0951 12217.5189 5110.4153 229.4616 -113513.1676 1295.1459 1.3262 0.0000 34972.1799 -53347.0247 306.4045 -88319.2046 -53167.7114 307.1059 -12581.9034 -322.5680 455572.9952 -46.5119 -44.5520 SMD 1053700 -14.5713 -8.53524 -5.59552 0 -0 151.646 PRESSURE: 1053700 -11490 -36.6926 175.66 -36.6926 -11584.4 -180.458 188.228 -178.917 -12582.6 GPRESSURE: 1053700 663.171 36.3637 102.648 115.257 575.917 -87.4462 160.574 -220.985 -726.686 PRESSAVG: 1053700 543.83 17.5432 205.001 17.5432 600.95 -15.5301 218.664 -15.9131 -1134.74 GPRESSAVG: 1053700 536.396 23.5446 200.267 27.3843 607.174 -24.6255 214.98 -14.3306 -1140.55 ENERGY: 1053700 6225.4514 12244.2820 5049.8708 266.8628 -113149.5200 1075.1423 1.2600 0.0000 34946.7615 -53339.8893 306.1818 -88286.6508 -53163.8949 306.8781 -11885.6748 170.8006 454947.1912 3.3478 1.0050 SMD 1053800 -14.554 -9.27385 -5.30672 0 -0 50.9681 PRESSURE: 1053800 -11957 -44.4003 502.486 -44.4003 -12045.2 -234.177 513.046 -217.671 -13495.5 GPRESSURE: 1053800 732.047 119.153 289.226 -42.7038 470.488 -154.724 141.073 -132.971 -1394.81 PRESSAVG: 1053800 679.277 54.888 141.636 54.888 531.749 -53.9405 152.211 -46.09 -1205.21 GPRESSAVG: 1053800 684.384 58.6035 155.197 46.8436 528.9 -54.3684 150.845 -45.2636 -1198.98 ENERGY: 1053800 6441.2266 12157.7466 5020.8815 244.9277 -113446.3227 1122.7560 2.0856 0.0000 35141.6825 -53315.0162 307.8896 -88456.6986 -53131.9116 308.0376 -12499.2517 -64.0922 454776.9247 1.9388 4.7667 SMD 1053900 -14.8122 -8.8899 -5.0393 0 0 -42.2788 PRESSURE: 1053900 -11285.4 -240.12 236.857 -240.12 -11191.5 -195.809 240.259 -182.1 -13131.3 GPRESSURE: 1053900 792.305 144.001 -66.2162 103.181 867.647 -227.26 -115.458 -142.556 -1161.36 PRESSAVG: 1053900 660.597 42.5967 180.638 42.5967 592.463 -123.27 187.977 -110.162 -1225.44 GPRESSAVG: 1053900 660.577 43.9986 172.272 43.5642 584.049 -116.137 179.369 -100.535 -1225.1 ENERGY: 1053900 6362.3869 12357.6003 5048.5031 255.9214 -113929.4472 1462.7104 1.1605 0.0000 35085.1769 -53355.9876 307.3945 -88441.1645 -53172.1753 308.8443 -11869.4233 166.1985 453822.7476 9.2066 6.5073 SMD 1054000 -14.4799 -8.73695 -4.85958 0 0 -105.061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1054000 -11550.4 -549.059 -32.2973 -549.059 -11988.2 -357.344 -21.6225 -347.689 -12904.8 GPRESSURE: 1054000 517.49 -155.4 -6.15618 -357.861 219.634 -344.264 -52.0156 -259.63 -1044.35 PRESSAVG: 1054000 567.046 5.76505 251.885 5.76505 630.708 -183.434 258.895 -172.347 -1202.85 GPRESSAVG: 1054000 553.248 -13.4852 243.865 11.9512 638.009 -185.427 271.254 -183.404 -1195.65 TIMING: 1054000 CPU: 24059.3, 0.0228891/step Wall: 24059.3, 0.0228891/step, 31.4471 hours remaining, 176.097656 MB of memory 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 6360.3035 12246.8923 4999.0769 241.7016 -113261.2458 1004.5163 1.3329 0.0000 35052.1140 -53355.3082 307.1048 -88407.4222 -53168.3795 308.8869 -12147.8250 -102.4091 455602.3262 -1.6987 -1.4639 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 -14.375 -9.00156 -5.06591 0 0 -33.7296 PRESSURE: 1054100 -11798.1 -407.141 160.188 -407.141 -11410.9 -66.8975 173.417 -61.1622 -13159.5 GPRESSURE: 1054100 612.568 -100.549 -13.3127 -107.138 616.46 -114.587 138.691 32.8757 -986.743 PRESSAVG: 1054100 596.71 -58.2392 147.009 -58.2392 607.054 -74.8202 159.733 -67.8641 -1189.08 GPRESSAVG: 1054100 604.254 -51.6656 147.936 -62.9014 613.806 -73.5664 166.653 -67.9378 -1191.89 ENERGY: 1054100 6302.6444 12148.4295 5002.9457 248.5566 -113694.8227 1499.1698 1.9739 0.0000 35191.5399 -53299.5629 308.3264 -88491.1028 -53109.6101 308.0557 -12122.8527 80.7614 455402.1180 4.8957 8.7230 SMD 1054200 -15.1698 -8.63338 -5.44009 0 -0 95.9121 PRESSURE: 1054200 -11173.5 -371.226 489.798 -371.226 -11035.3 -486.878 499.626 -476.189 -12998.1 GPRESSURE: 1054200 896.217 -221.596 326.022 -125.377 963.018 -367.554 307.689 -221.501 -1211.05 PRESSAVG: 1054200 641.06 -115.704 78.8118 -115.704 648.737 -187.171 90.5141 -178.796 -1364.62 GPRESSAVG: 1054200 643.292 -120.157 85.6784 -117.78 644.174 -199.955 79.8648 -171.865 -1365.76 ENERGY: 1054200 6478.0198 12205.7629 5002.9951 244.9523 -113453.5300 1246.3739 2.1333 0.0000 34989.7513 -53283.5412 306.5584 -88273.2926 -53102.5949 308.1098 -11735.6197 216.0624 456471.3958 -24.9403 -26.0964 SMD 1054300 -14.9857 -9.01826 -5.15734 0 0 -2.65945 PRESSURE: 1054300 -11784 70.556 361.924 70.556 -11695.2 -279.372 371.947 -260.724 -13343.3 GPRESSURE: 1054300 577.303 17.9853 336.825 121.676 476.368 -212.965 284.073 -22.478 -1220.79 PRESSAVG: 1054300 657.205 -171.709 117.74 -171.709 537.343 -129.734 125.958 -116.332 -1204.45 GPRESSAVG: 1054300 663.876 -182.78 108.661 -167.94 531.41 -120.729 128.01 -117.615 -1209.01 ENERGY: 1054300 6358.1336 12307.1412 5021.7975 245.3651 -113429.8006 1199.8237 2.0605 0.0000 35062.2471 -53233.2318 307.1936 -88295.4789 -53050.8342 309.3281 -12274.1720 -55.7051 455912.7505 -3.3020 -4.5737 SMD 1054400 -14.7001 -8.95234 -5.2128 0 -0 16.2574 PRESSURE: 1054400 -12365.2 91.0412 60.0159 91.0412 -11806.5 -56.882 66.509 -29.8363 -13849.7 GPRESSURE: 1054400 42.2558 94.3561 -12.8354 -156.885 405.566 50.9992 139.712 29.3745 -1697.62 PRESSAVG: 1054400 551.662 -93.999 23.8392 -93.999 726.141 -106.645 30.6007 -83.5525 -1216.36 GPRESSAVG: 1054400 548.916 -76.5426 29.4006 -104.271 725.131 -104.424 34.0866 -80.933 -1210.96 ENERGY: 1054400 6344.4264 12337.1346 5044.7318 221.7285 -113552.0220 1114.3218 2.7422 0.0000 35291.9607 -53194.9760 309.2062 -88486.9367 -53003.3106 309.0338 -12673.8248 -416.5988 456182.5033 20.4805 21.0285 SMD 1054500 -15.0399 -8.89229 -5.35278 0 -0 64.5399 PRESSURE: 1054500 -11718.4 -15.2846 109.555 -15.2846 -11883.5 57.687 111.721 77.7005 -13396.7 GPRESSURE: 1054500 442.141 -29.6704 282.395 -65.9766 400.987 130.966 213.606 46.7915 -1243.05 PRESSAVG: 1054500 562.428 -44.6393 124.603 -44.6393 675.851 -28.6351 131.363 -4.14003 -1192.13 GPRESSAVG: 1054500 549.254 -56.7252 130.254 -36.6115 683.344 -28.3819 133.247 -14.8185 -1198.14 ENERGY: 1054500 6306.2209 12319.3773 4995.1020 266.5747 -113512.9295 1297.6778 2.2630 0.0000 35178.6824 -53147.0313 308.2137 -88325.7138 -52959.5621 308.0522 -12332.8535 -133.3077 456336.8619 15.3818 11.4844 SMD 1054600 -15.1297 -8.83228 -5.17009 0 -0 0.726647 PRESSURE: 1054600 -11064.9 -23.9001 95.1104 -23.9001 -11372.5 246.027 96.5279 258.57 -12794.3 GPRESSURE: 1054600 1240.18 -140.05 112.645 -132.033 1232.5 132.287 231.518 242.105 -632.933 PRESSAVG: 1054600 659.662 -56.4222 158.31 -56.4222 580.362 -80.6172 158.22 -64.7527 -1228.78 GPRESSAVG: 1054600 662.305 -43.197 161.147 -56.6527 573.56 -85.1085 150.902 -59.9462 -1223.09 ENERGY: 1054600 6387.2238 12184.2076 5025.3861 249.0010 -113610.4546 1479.9777 1.5295 0.0000 35185.3558 -53097.7731 308.2722 -88283.1289 -52916.2092 308.0913 -11743.8906 613.2520 456351.3277 3.7487 4.2589 SMD 1054700 -14.556 -8.50179 -4.92877 0 0 -83.4541 PRESSURE: 1054700 -11916.4 -140.336 -62.9556 -140.336 -11844 -116.34 -59.7033 -98.2231 -13088 GPRESSURE: 1054700 304.544 -171.762 -30.2388 -273.307 340.422 -126.038 89.8879 -143.427 -1116.26 PRESSAVG: 1054700 558.215 -4.11706 209.732 -4.11706 572.024 45.9449 212.779 60.0183 -1165.81 GPRESSAVG: 1054700 560.413 0.607524 201.832 -6.06756 572.72 49.6931 204.746 51.924 -1171.34 ENERGY: 1054700 6363.6433 12301.5016 5060.2776 254.4305 -113398.9091 1255.6860 2.1090 0.0000 35109.7951 -53051.4662 307.6102 -88161.2613 -52868.8575 308.4516 -12282.7849 -157.0986 456736.5447 -11.8581 -12.7349 SMD 1054800 -14.5623 -8.78531 -4.92902 0 0 -83.7138 PRESSURE: 1054800 -12014.5 -91.9102 352.383 -91.9102 -11754.9 -9.68685 355.956 -6.97853 -13152.3 GPRESSURE: 1054800 202.443 -193.623 491.048 -276.689 426.826 -35.1517 188.083 133.72 -1240.91 PRESSAVG: 1054800 582.106 75.3367 115.181 75.3367 607.817 11.0189 119.451 24.8277 -1184.72 GPRESSAVG: 1054800 584.141 64.6615 114.455 77.7188 613.299 4.54868 135.115 28.8118 -1185.83 ENERGY: 1054800 6360.4716 12257.5641 5054.8327 277.3435 -113427.7079 1104.1636 1.1605 0.0000 35360.6293 -53011.5426 309.8078 -88372.1718 -52819.9424 308.6931 -12307.2526 -203.8802 456445.0804 1.7357 3.8704 SMD 1054900 -14.6186 -8.50115 -4.99078 0 0 -62.608 PRESSURE: 1054900 -11880.8 130.437 34.0912 130.437 -11675.5 -252.708 28.9668 -256.166 -13367.1 GPRESSURE: 1054900 306.744 187.873 82.526 95.9062 372.289 -337.508 -17.1023 -162.964 -1457.08 PRESSAVG: 1054900 589.802 -4.28992 110.934 -4.28992 632.865 -42.0567 108.589 -43.5855 -1207.4 GPRESSAVG: 1054900 586.463 10.7693 111.272 -8.39987 632.358 -45.6861 101.116 -46.957 -1206.44 ENERGY: 1054900 6353.2214 12220.9430 5012.2857 250.1443 -113402.2299 1170.0037 1.3603 0.0000 35440.0823 -52954.1891 310.5040 -88394.2714 -52761.5594 309.3892 -12307.7932 -259.3493 456288.7603 5.0901 4.1256 SMD 1055000 -14.5713 -8.84817 -4.61238 0 0 -194.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1055000 -11521.1 -54.3801 65.8425 -54.3801 -11414.5 -328.071 70.6304 -323.799 -13579.6 GPRESSURE: 1055000 603.03 121.648 267.542 -17.4308 868.257 -211.527 175.459 -83.2705 -1377.28 PRESSAVG: 1055000 599.906 -28.267 68.3537 -28.267 652.362 -34.602 66.654 -35.4088 -1260.71 GPRESSAVG: 1055000 603.271 -34.3359 75.254 -27.1417 657.257 -25.7945 70.7187 -26.0956 -1257.38 TIMING: 1055000 CPU: 24082.2, 0.0229168/step Wall: 24082.2, 0.0229168/step, 31.4788 hours remaining, 176.097656 MB of memory 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 6408.2288 12208.6326 4998.3683 249.7830 -113266.5977 1066.6127 2.0445 0.0000 35416.6613 -52916.2664 310.2988 -88332.9277 -52724.1340 310.2649 -12171.7180 31.3342 456095.0521 -2.8146 1.0488 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 -14.9284 -8.56839 -4.76277 0 0 -142.51 PRESSURE: 1055100 -11595.7 96.0529 -237.343 96.0529 -11384.1 -403.834 -227.963 -407.305 -13584 GPRESSURE: 1055100 500.99 -140.56 95.8137 -63.853 500.895 33.9788 -28.6157 -104.66 -1224.11 PRESSAVG: 1055100 584.144 12.452 77.3363 12.452 675.29 -108.402 85.0296 -107.44 -1228.9 GPRESSAVG: 1055100 586.161 -4.06372 72.1629 16.4329 671.114 -107.247 97.9215 -103.497 -1233.94 ENERGY: 1055100 6378.9757 12404.7432 4996.8308 226.0008 -113180.9734 1102.8745 1.8733 0.0000 35149.0006 -52920.6745 307.9537 -88069.6751 -52742.0394 309.6011 -12187.9344 -74.0744 456670.9199 10.1770 7.7789 SMD 1055200 -14.7879 -8.66859 -4.55718 0 0 -214.279 PRESSURE: 1055200 -11677.2 95.6404 -194.134 95.6404 -11736.2 -94.1887 -187.377 -97.0681 -13334.3 GPRESSURE: 1055200 385.553 231.334 -61.5286 16.3777 474.832 -193.054 -69.5831 -72.4344 -1302.67 PRESSAVG: 1055200 567.936 -78.6844 78.837 -78.6844 628.627 -39.5812 86.1271 -44.2754 -1237.92 GPRESSAVG: 1055200 572.984 -69.5361 73.855 -81.3325 619.43 -36.8837 75.9547 -52.9715 -1240.94 ENERGY: 1055200 6389.4902 12284.1627 5027.2099 234.8654 -113622.8890 1435.3762 1.0744 0.0000 35265.9177 -52984.7926 308.9780 -88250.7103 -52800.6031 308.5270 -12249.2035 -147.4268 457017.0965 -13.7853 -16.1747 SMD 1055300 -14.9155 -9.03705 -5.17903 0 -0 1.40119 PRESSURE: 1055300 -11247.6 464.295 67.6357 464.295 -11531 -233.4 68.7568 -240.773 -12983.5 GPRESSURE: 1055300 855.469 428.502 -94.5342 354.258 652.745 -55.1079 52.9495 -185.954 -1050.63 PRESSAVG: 1055300 631.591 -4.05713 33.2282 -4.05713 647.331 -74.0221 36.9425 -78.2983 -1294.65 GPRESSAVG: 1055300 628.237 2.1479 35.8249 5.63034 656.366 -74.7097 32.0627 -84.1113 -1287.88 ENERGY: 1055300 6390.4587 12321.7288 5105.0976 243.5145 -113414.9805 1366.7271 0.7302 0.0000 35090.5163 -52896.2073 307.4413 -87986.7235 -52711.5726 308.9691 -11920.6958 152.5281 457011.2675 -5.2428 -1.0920 SMD 1055400 -15.2808 -9.17784 -5.49371 0 -0 110.369 PRESSURE: 1055400 -11222.4 167.136 -72.6224 167.136 -11436.8 -125.083 -76.0025 -125.344 -13375.4 GPRESSURE: 1055400 1081.09 146.36 -67.1707 7.21114 672.325 42.6509 -107.727 64.4771 -1143.53 PRESSAVG: 1055400 679.048 89.0147 136.985 89.0147 622.58 2.22717 137.735 -3.19263 -1296.36 GPRESSAVG: 1055400 676.898 86.937 138.672 78.9269 628.404 -12.038 141.339 7.56145 -1295.2 ENERGY: 1055400 6346.0475 12308.0891 5119.4982 243.7148 -113523.2941 1340.1319 0.4556 0.0000 35175.4116 -52989.9454 308.1851 -88165.3569 -52797.4387 308.7370 -12011.5221 203.2947 456351.0386 1.7574 3.3661 SMD 1055500 -15.1473 -9.25008 -5.48663 0 -0 107.563 PRESSURE: 1055500 -11864.2 203.206 39.9556 203.206 -11659.3 -42.5331 39.6439 -44.6895 -13593.7 GPRESSURE: 1055500 448.061 80.9406 43.2454 81.6995 361.639 199.96 -240.337 -8.54701 -1466.62 PRESSAVG: 1055500 598.482 19.5333 42.7121 19.5333 716.441 -101.776 40.6061 -105.882 -1211.27 GPRESSAVG: 1055500 597.966 20.8626 41.3075 17.7341 711.747 -89.1018 41.3839 -107.03 -1212.41 ENERGY: 1055500 6415.5561 12235.1766 5112.3780 253.4995 -113219.0910 1000.2820 0.4989 0.0000 35266.4885 -52935.2114 308.9830 -88201.6999 -52756.1106 309.0320 -12372.4138 -218.9730 456619.1160 34.5520 32.4345 SMD 1055600 -14.6476 -8.92519 -4.98946 0 0 -65.4975 PRESSURE: 1055600 -11854.4 8.62315 462.791 8.62315 -11568.5 -72.3963 470.773 -68.159 -13804.1 GPRESSURE: 1055600 573.493 -84.9929 398.702 30.6639 624.446 37.7984 374.659 -119.201 -1320.47 PRESSAVG: 1055600 695.427 73.1015 86.6756 73.1015 615.537 -52.1016 90.3603 -52.2633 -1354.82 GPRESSAVG: 1055600 697.924 81.9293 86.0793 73.8599 611.969 -50.7657 85.7647 -55.6502 -1347.76 ENERGY: 1055600 6393.9208 12267.1411 5053.1795 243.5331 -113411.5945 1212.4062 0.6648 0.0000 35321.7249 -52919.0242 309.4670 -88240.7491 -52729.1956 309.7483 -12408.9951 -40.8428 456115.9373 -14.6188 -12.6210 SMD 1055700 -14.5877 -9.2841 -4.9111 0 0 -93.0683 PRESSURE: 1055700 -11643.2 233.433 233.551 233.433 -11547 67.9759 240.237 72.4191 -13739.4 GPRESSURE: 1055700 603.168 72.3218 159.044 43.1968 548.903 -78.1097 204.566 0.473502 -1551.8 PRESSAVG: 1055700 629.39 -7.43343 165.018 -7.43343 616.39 11.8887 174.8 11.6986 -1209.8 GPRESSAVG: 1055700 628.502 -30.9223 165.364 -8.55271 615.291 -3.20235 184.934 12.0455 -1218.7 ENERGY: 1055700 6411.0867 12424.9825 5058.7225 252.1517 -113325.4377 1137.9021 1.0610 0.0000 35067.8464 -52971.6849 307.2427 -88039.5313 -52786.4117 309.6326 -12309.8707 -133.2425 456916.5241 11.9928 8.3628 SMD 1055800 -14.2106 -9.10799 -4.75576 0 0 -147.379 PRESSURE: 1055800 -11996.3 -250.657 380.03 -250.657 -11515.9 -206.023 379.219 -202.816 -13266.8 GPRESSURE: 1055800 421.456 -195.273 179.91 -91.9823 671.99 -79.3666 232.176 -248.107 -1339.76 PRESSAVG: 1055800 530.228 -5.64843 131.58 -5.64843 691.932 -26.7601 135.968 -21.1232 -1207.03 GPRESSAVG: 1055800 519.854 6.01622 131.689 -4.49553 694.489 -11.1021 122.296 -16.8699 -1205.32 ENERGY: 1055800 6337.2193 12302.9884 5035.5323 249.5521 -113073.9851 1019.5799 1.3840 0.0000 35121.6195 -53006.1096 307.7138 -88127.7291 -52818.4162 308.8766 -12259.6694 -82.1046 457522.0350 5.0416 3.0092 SMD 1055900 -14.4592 -9.37674 -4.72256 0 0 -159.259 PRESSURE: 1055900 -11035.4 15.0436 27.4305 15.0436 -11535.6 333.365 25.1106 336.206 -13180.8 GPRESSURE: 1055900 1022.59 65.8545 -15.0838 -25.1333 624.137 298.98 -9.86409 367.906 -1019.18 PRESSAVG: 1055900 417.723 -36.3767 107.131 -36.3767 658.445 -39.1041 104.127 -36.4646 -1102.59 GPRESSAVG: 1055900 422.795 -36.0313 106.959 -26.141 657.121 -36.1181 106.753 -38.5365 -1104.3 ENERGY: 1055900 6433.0851 12359.7371 5062.7142 236.5298 -113340.2921 1223.3385 1.1894 0.0000 35066.3202 -52957.3776 307.2293 -88023.6978 -52773.8530 308.6712 -11917.2563 209.1811 456543.7671 -8.8064 -8.1280 SMD 1056000 -14.9132 -9.35746 -5.16131 0 0 -7.1875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1056000 -11787.8 211.312 53.1662 211.312 -12045.4 -153.411 51.039 -144.934 -13582 GPRESSURE: 1056000 445.095 50.6703 -4.39504 169.012 70.9617 36.55 151.896 -54.0278 -1504.1 PRESSAVG: 1056000 511.406 52.2357 122.768 52.2357 629.921 1.72262 120.672 7.86876 -1152.35 GPRESSAVG: 1056000 517.959 45.3205 122.046 47.0376 627.275 -1.10365 129.083 3.07042 -1150.54 TIMING: 1056000 CPU: 24105.1, 0.0228478/step Wall: 24105.1, 0.0228478/step, 31.3776 hours remaining, 176.097656 MB of memory 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 6390.3926 12293.5686 5051.2770 244.8928 -113409.9420 1175.5182 2.8110 0.0000 35237.9233 -53013.5585 308.7328 -88251.4818 -52827.4727 309.9442 -12471.7208 -329.3493 456760.5088 -3.6731 -1.7687 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 -14.7042 -8.97764 -5.43343 0 -0 86.9975 PRESSURE: 1056100 -11352 -96.1659 427.351 -96.1659 -11435.9 85.5092 422.081 80.9182 -13266.2 GPRESSURE: 1056100 616.524 0.0855947 121.822 23.8384 603.689 200.87 256.441 50.6391 -913.877 PRESSAVG: 1056100 579.656 -38.3369 126.065 -38.3369 463.267 62.0287 122.079 62.964 -1130.59 GPRESSAVG: 1056100 578.503 -28.9895 124.898 -26.5859 468.27 68.5174 125.77 65.5825 -1131.34 ENERGY: 1056100 6342.4854 12313.4553 5047.1152 251.2611 -113487.0905 1139.5081 3.6905 0.0000 35305.3423 -53084.2327 309.3235 -88389.5750 -52899.1186 309.1153 -12018.0245 102.1120 456093.7295 -29.2204 -28.1905 SMD 1056200 -14.5993 -8.88023 -5.49012 0 -0 106.346 PRESSURE: 1056200 -11664 147.743 82.8074 147.743 -11540.6 44.5671 73.4563 33.3386 -13501.9 GPRESSURE: 1056200 410.124 173.678 92.0854 111.538 863.138 142.799 -142.639 138.65 -1317.02 PRESSAVG: 1056200 562.058 -32.8266 94.4263 -32.8266 626.377 41.5696 87.8033 34.1851 -1202.08 GPRESSAVG: 1056200 559.884 -35.5382 97.3416 -41.2213 634.529 35.3205 72.3046 42.9179 -1199.76 ENERGY: 1056200 6365.9047 12274.0630 5054.0872 254.8281 -113453.2008 1209.2380 2.8369 0.0000 35203.5125 -53088.7304 308.4313 -88292.2429 -52899.6056 309.1933 -12235.4840 -14.5847 455955.9030 -4.5494 -1.7816 LDB: ============= START OF LOAD BALANCING ============== 24118.3 LDB: ============== END OF LOAD BALANCING =============== 24118.3 SMD 1056300 -14.4131 -8.88364 -5.39704 0 -0 73.6611 PRESSURE: 1056300 -12190.9 59.0596 -245.981 59.0596 -11626.4 69.6176 -257.149 55.6652 -12784.5 GPRESSURE: 1056300 81.4939 -15.4693 2.0843 -98.6021 716.493 134.699 -194.183 134.919 -698.743 PRESSAVG: 1056300 521.196 -25.7055 111.844 -25.7055 628.673 -102.611 102.795 -117.199 -1112.7 GPRESSAVG: 1056300 515.899 -28.4643 114.004 -29.1325 621.97 -105.438 118.159 -119.021 -1111.91 ENERGY: 1056300 6314.1373 12281.6636 5069.8759 243.4170 -113255.6410 1126.7805 3.1292 0.0000 35038.6980 -53177.9396 306.9873 -88216.6375 -52990.5008 307.3022 -12200.6186 33.0812 455495.2668 12.3907 8.6514 LDB: ============= START OF LOAD BALANCING ============== 24120.6 LDB: TIME 24120.6 LOAD: AVG 1.57206 MAX 1.61594 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29332 LDB: TIME 24120.6 LOAD: AVG 1.57206 MAX 1.61594 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29332 LDB: ============== END OF LOAD BALANCING =============== 24120.6 SMD 1056400 -14.1286 -9.02338 -4.82404 0 0 -125.743 PRESSURE: 1056400 -11806.3 23.2972 95.5821 23.2972 -12143.1 265.822 94.3134 254.596 -13246.6 GPRESSURE: 1056400 545.813 -82.184 77.1728 54.5843 459.152 139.884 127.447 21.8953 -1148.52 PRESSAVG: 1056400 533.1 -52.6321 23.951 -52.6321 689.337 44.5193 18.6135 31.7233 -1129.17 GPRESSAVG: 1056400 541.405 -53.4458 17.0318 -49.4528 685.319 34.8987 18.081 20.1403 -1129.13 ENERGY: 1056400 6270.9288 12274.5144 5030.5281 238.5146 -113427.8252 1315.7773 3.9544 0.0000 35242.1149 -53051.4926 308.7695 -88293.6075 -52867.4200 308.4027 -12398.6596 -47.8513 454923.8448 31.0883 32.5310 SMD 1056500 -14.2283 -8.9702 -4.60676 0 0 -201.573 PRESSURE: 1056500 -11938.3 -20.294 225.768 -20.294 -11273.2 -300.814 229.065 -307.383 -13396.3 GPRESSURE: 1056500 237.714 -52.7511 21.2879 -63.5618 748.489 -188.707 257.383 -323.827 -1170.66 PRESSAVG: 1056500 537.662 -18.9278 130.712 -18.9278 596.763 4.00262 129.656 -3.28381 -1026.7 GPRESSAVG: 1056500 529.861 -16.2078 136.274 -18.6441 594.827 5.24975 123.443 0.0644837 -1031.43 ENERGY: 1056500 6390.4409 12238.4883 5046.5296 253.4421 -112881.2664 898.3177 2.7917 0.0000 35072.2874 -52978.9686 307.2816 -88051.2560 -52799.3680 308.8589 -12202.6013 -61.4851 455590.6471 35.9087 31.0869 SMD 1056600 -14.1909 -8.87226 -4.64464 0 0 -188.762 PRESSURE: 1056600 -11625.6 59.7156 191.363 59.7156 -11120 -8.51949 194.298 -23.9579 -12926.4 GPRESSURE: 1056600 830.946 14.134 252.696 -171.187 891.845 -116.164 273.697 -128.402 -1108.37 PRESSAVG: 1056600 512.961 13.0485 113.482 13.0485 681.671 -47.8678 114.808 -59.511 -1241.78 GPRESSAVG: 1056600 514.997 13.9646 114.6 5.54096 686.767 -47.0749 109.772 -60.1942 -1235.86 ENERGY: 1056600 6463.1694 12270.5853 5044.5735 229.5069 -113398.5989 1208.0422 1.7723 0.0000 35168.1911 -53012.7581 308.1218 -88180.9492 -52830.1347 308.7351 -11890.6637 204.8073 454817.6563 -15.7164 -11.3651 SMD 1056700 -13.8583 -9.04671 -4.92944 0 0 -90.1709 PRESSURE: 1056700 -11845.6 -60.0858 -110.085 -60.0858 -11648.9 373.18 -102.085 366.651 -13529 GPRESSURE: 1056700 407.144 -11.1399 274.605 17.2687 655.139 224.599 51.955 189.72 -1545.14 PRESSAVG: 1056700 642.247 -32.4685 52.425 -32.4685 686.971 33.1873 58.7993 21.7808 -1302.03 GPRESSAVG: 1056700 644.287 -28.7299 53.2939 -17.9876 689.45 37.8092 69.8816 18.3874 -1301.34 ENERGY: 1056700 6402.6157 12356.0345 5047.3847 246.3886 -113132.4566 1025.2207 2.1227 0.0000 35048.8800 -53003.8098 307.0765 -88052.6898 -52817.3714 308.5564 -12341.1516 -160.9519 455231.7756 9.0620 10.7999 SMD 1056800 -13.8059 -9.07415 -5.00562 0 0 -64.0539 PRESSURE: 1056800 -12071.2 97.4696 -7.70255 97.4696 -12204 371.248 -7.33602 365.741 -13472.5 GPRESSURE: 1056800 227.014 101.844 106.927 102.378 222.233 120.647 26.6765 193.659 -1372.99 PRESSAVG: 1056800 666.327 -95.0926 222.491 -95.0926 564.68 25.0095 225.019 22.0486 -1140.81 GPRESSAVG: 1056800 668.645 -93.2004 223.293 -108.228 563.89 28.9501 212.779 21.7318 -1145.35 ENERGY: 1056800 6405.0067 12254.7564 5086.9432 263.2738 -112997.9539 873.5496 2.0955 0.0000 35044.9917 -53067.3369 307.0424 -88112.3286 -52877.6139 308.1267 -12582.5762 -307.9144 456487.3454 30.0642 29.0623 SMD 1056900 -14.3468 -9.32459 -5.03216 0 0 -55.1819 PRESSURE: 1056900 -12029.1 237.187 -58.4885 237.187 -11340 452.247 -53.4143 439.005 -13599 GPRESSURE: 1056900 256.719 102.739 -43.3007 104.68 1007.81 461.603 115.303 296.481 -1398.57 PRESSAVG: 1056900 590.044 18.2452 103.644 18.2452 600.293 69.9682 107.528 57.4761 -1162.13 GPRESSAVG: 1056900 583.839 7.31951 97.9186 19.7409 594.28 70.1324 112.771 58.6059 -1153.44 ENERGY: 1056900 6450.1241 12224.9650 5014.9367 250.5351 -113517.4757 1204.1642 2.7844 0.0000 35252.7034 -53117.2628 308.8623 -88369.9662 -52928.6450 308.2585 -12322.6762 -44.6797 457033.4615 9.4010 8.2247 SMD 1057000 -14.4037 -9.24344 -5.34817 0 -0 54.2516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1057000 -11396.6 110.087 512.286 110.087 -11432 231.554 514.525 229.423 -13147.9 GPRESSURE: 1057000 825.574 137.008 444.178 112.004 731.09 114.889 300.366 16.8949 -1080.42 PRESSAVG: 1057000 556.861 -29.8035 195.658 -29.8035 567.996 121.74 199.627 113.891 -1124.73 GPRESSAVG: 1057000 559.697 -20.1705 191.294 -17.5311 569.082 115.433 199.553 120.78 -1136.41 TIMING: 1057000 CPU: 24127.9, 0.0228617/step Wall: 24127.9, 0.0228617/step, 31.3903 hours remaining, 176.097656 MB of memory 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 6419.5174 12402.5370 4984.5997 229.1124 -113481.7070 1205.7624 2.0935 0.0000 35112.3494 -53125.7352 307.6326 -88238.0846 -52945.0846 309.7716 -11992.1423 158.7478 455830.0923 0.0432 -2.5440 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 -14.0153 -9.04975 -5.40479 0 -0 73.5746 PRESSURE: 1057100 -11941 15.0634 -16.2698 15.0634 -11516.9 176.162 -20.1582 172.533 -13827.6 GPRESSURE: 1057100 289.085 -105.217 187.357 95.674 631.892 44.7962 121.63 165.11 -1569.35 PRESSAVG: 1057100 607.065 -59.1137 275.634 -59.1137 625.912 181.801 273.095 177.595 -1201.46 GPRESSAVG: 1057100 605.994 -61.5039 288.616 -65.7981 622.234 189.488 264.677 181.297 -1199.02 ENERGY: 1057100 6371.2640 12377.9317 5084.6872 236.3622 -113526.7258 1124.7087 1.6406 0.0000 35205.1021 -53125.0293 308.4452 -88330.1315 -52940.5758 309.5607 -12428.5069 -216.1250 455572.1828 10.5061 9.7368 SMD 1057200 -14.3294 -9.16229 -5.20937 0 -0 5.33852 PRESSURE: 1057200 -10803.8 32.7692 223.152 32.7692 -11042.7 251.688 218.77 241.143 -12947.7 GPRESSURE: 1057200 1307.5 -78.4758 134.987 9.72847 990.125 181.3 292.466 21.0561 -754.242 PRESSAVG: 1057200 632.25 59.8047 174.845 59.8047 660.324 102.535 171.055 94.4113 -1280.88 GPRESSAVG: 1057200 632.296 56.2283 163.425 50.6801 660.762 96.1278 187.802 96.5611 -1275.21 ENERGY: 1057200 6351.8826 12339.5045 5064.2510 235.9679 -113472.9013 1261.0533 1.5608 0.0000 35146.5996 -53072.0814 307.9326 -88218.6810 -52895.9855 308.9229 -11598.0533 514.4607 455146.4284 3.8984 5.9500 SMD 1057300 -15.1222 -9.15393 -4.85342 0 0 -118.663 PRESSURE: 1057300 -11533.2 -2.42165 177.377 -2.42165 -11413.4 -265.249 173.904 -268.58 -13675.5 GPRESSURE: 1057300 720.169 18.0998 281.862 -119.406 484.369 -144.243 276.704 -163.523 -1360 PRESSAVG: 1057300 613.851 12.7347 132.792 12.7347 742.858 94.9774 128.2 90.139 -1307.3 GPRESSAVG: 1057300 619.232 18.7878 143.175 18.8972 737.602 101.945 120.9 91.0317 -1310.9 ENERGY: 1057300 6429.1858 12273.8648 4979.6679 232.9309 -113381.6525 1091.9979 2.3403 0.0000 35287.6430 -53084.0219 309.1684 -88371.6649 -52908.8965 309.2502 -12207.3471 -51.8189 455352.3438 16.4699 15.3106 SMD 1057400 -14.5276 -9.2875 -4.7461 0 0 -156.293 PRESSURE: 1057400 -10783.2 -164.994 220.279 -164.994 -11399.3 -161.608 223.677 -168.535 -13367.3 GPRESSURE: 1057400 1306.86 -231.134 216.309 -112.471 670.177 -36.2932 225.661 123.608 -1029.26 PRESSAVG: 1057400 630.975 9.07271 94.7334 9.07271 653.954 60.5763 94.5142 53.5863 -1250.51 GPRESSAVG: 1057400 628.742 13.6628 81.9518 8.28311 665.926 60.7118 88.8588 56.987 -1248.28 ENERGY: 1057400 6393.2478 12259.1959 5080.5142 248.2278 -113394.1640 1107.1294 2.6198 0.0000 35125.1130 -53178.1161 307.7444 -88303.2291 -52990.7422 308.7415 -11849.9505 315.9264 455728.9375 11.4721 15.4632 SMD 1057500 -14.0072 -9.14921 -4.56648 0 0 -219.039 PRESSURE: 1057500 -11739.7 -356.855 323.338 -356.855 -11980.5 -74.4134 324.213 -81.9418 -13979.7 GPRESSURE: 1057500 368.855 -326.865 224.113 -67.6406 510.268 -29.1966 386.59 15.7251 -1694.72 PRESSAVG: 1057500 646.228 -141.449 171.099 -141.449 649.615 80.674 170.386 75.5341 -1192.39 GPRESSAVG: 1057500 645.828 -152.337 171.881 -130.651 643.259 80.9451 168.989 61.4433 -1197.34 ENERGY: 1057500 6447.1248 12256.1411 5063.1193 239.7308 -113144.8369 920.9846 2.4697 0.0000 35074.2991 -53140.9675 307.2992 -88215.2666 -52955.2673 308.7909 -12566.6407 -271.8659 455357.2945 34.4849 30.5807 SMD 1057600 -14.0024 -8.78188 -4.65721 0 0 -187.869 PRESSURE: 1057600 -11830.9 -66.7707 384.717 -66.7707 -12378.9 23.9774 394.881 15.527 -14456.4 GPRESSURE: 1057600 118.624 -142.132 246.306 -77.6706 -114.298 -3.84221 320.915 -7.77518 -2021.12 PRESSAVG: 1057600 555.007 -68.8186 156.763 -68.8186 608.477 35.754 161.606 26.8842 -1223.08 GPRESSAVG: 1057600 547.66 -64.5034 159.427 -75.2571 616.22 23.6074 170.187 26.0694 -1224.81 ENERGY: 1057600 6462.5467 12248.6778 5093.2097 242.4027 -112946.5764 740.4214 2.4260 0.0000 35077.0903 -53079.8017 307.3236 -88156.8921 -52892.5040 309.3980 -12888.7156 -672.2635 455690.8320 -19.8664 -20.3094 SMD 1057700 -14.1976 -8.55308 -4.99481 0 0 -70.9334 PRESSURE: 1057700 -11175.7 33.2003 555.582 33.2003 -11732.9 -16.7954 563.227 -22.8327 -13819.2 GPRESSURE: 1057700 742.882 27.0519 352.005 -14.921 319.702 -18.2804 266.18 33.5912 -1633.91 PRESSAVG: 1057700 813.828 -85.058 198.01 -85.058 556.209 48.3811 206.856 40.1671 -1294.14 GPRESSAVG: 1057700 816.686 -90.5041 196.887 -78.5631 557.779 53.1551 200.954 48.9447 -1294.69 ENERGY: 1057700 6380.2976 12208.3872 5036.0752 243.7169 -113302.5914 1074.1607 2.1772 0.0000 35261.1585 -53096.6182 308.9363 -88357.7767 -52907.6013 308.6313 -12242.6034 -190.4433 455118.5079 25.2975 26.5932 SMD 1057800 -14.3767 -8.63759 -5.48962 0 -0 100.613 PRESSURE: 1057800 -11114.6 83.3893 155.356 83.3893 -11276.9 235.49 160.085 226.211 -13363.5 GPRESSURE: 1057800 1018.93 25.1357 23.9478 39.2155 657.162 98.3252 253.225 81.4078 -1202.78 PRESSAVG: 1057800 683.771 26.4236 135.927 26.4236 577.376 110.312 140.533 104.076 -1216.56 GPRESSAVG: 1057800 693.672 35.996 136.52 26.6832 567.202 110.946 135.738 105.139 -1213.58 ENERGY: 1057800 6270.1283 12214.8372 5089.2195 248.5469 -113189.6510 1003.5374 1.9022 0.0000 35278.9869 -53082.4927 309.0925 -88361.4796 -52888.7910 309.2048 -11918.3255 157.7725 455519.2421 14.8618 15.7641 SMD 1057900 -14.5298 -8.96319 -5.33327 0 -0 45.951 PRESSURE: 1057900 -11575.6 -70.433 127.703 -70.433 -11677.8 119.072 136.971 113.292 -13805.6 GPRESSURE: 1057900 499.747 -117.291 -46.9595 -72.1704 590.745 -94.28 87.5316 146.564 -1417.05 PRESSAVG: 1057900 695.459 -21.6356 163.843 -21.6356 564.547 59.5012 172.65 52.3237 -1287.68 GPRESSAVG: 1057900 685.408 -26.5082 155.878 -25.4886 573.124 63.5966 185.016 53.3719 -1286.79 ENERGY: 1057900 6430.4882 12240.9812 5074.1012 227.2931 -113284.0347 1092.2396 1.9483 0.0000 35122.0300 -53094.9529 307.7174 -88216.9830 -52911.3988 308.1111 -12352.9917 -108.8537 456054.5159 -9.2253 -9.4205 SMD 1058000 -14.6799 -9.32652 -4.83133 0 0 -128.767 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1058000 -10528.5 29.8275 299.409 29.8275 -11303.9 193.428 309.944 186.473 -13342.3 GPRESSURE: 1058000 1168.66 183.393 -98.1306 148.346 995.26 -81.5187 -117.688 46.2442 -930.446 PRESSAVG: 1058000 712.622 -17.7678 67.2869 -17.7678 530.777 71.3989 76.0828 62.1158 -1273.84 GPRESSAVG: 1058000 717.818 -22.1282 75.4464 -12.0523 535.659 68.4976 69.2188 56.0801 -1272.6 TIMING: 1058000 CPU: 24150.7, 0.0227838/step Wall: 24150.7, 0.0227838/step, 31.2772 hours remaining, 176.097656 MB of memory 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 6386.8619 12165.3045 5088.9988 253.6130 -113636.9685 1369.9983 2.2662 0.0000 35205.6936 -53164.2321 308.4504 -88369.9257 -52980.8119 308.1161 -11724.9049 411.1561 455358.7176 -10.1471 -6.3731 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 -15.0241 -8.98673 -4.66842 0 0 -185.71 PRESSURE: 1058100 -11793.9 115.889 327.203 115.889 -12280.5 260.871 337.964 259.779 -13512.3 GPRESSURE: 1058100 362.776 89.4995 241.236 158.071 -32.7057 -7.97944 64.3065 186.753 -1414.63 PRESSAVG: 1058100 695.363 10.7166 220.39 10.7166 554.808 128.439 232.988 126.041 -1302.58 GPRESSAVG: 1058100 700.922 17.0074 222.646 2.36266 545.7 127.005 232.377 127.55 -1305.5 ENERGY: 1058100 6268.2397 12184.0879 5126.1046 261.6920 -113467.2381 1128.7962 2.3680 0.0000 35399.3925 -53096.5572 310.1475 -88495.9497 -52905.9050 309.3333 -12528.9104 -361.5215 456521.0072 -17.4710 -19.6250 SMD 1058200 -14.7574 -9.2538 -4.80812 0 0 -137.526 PRESSURE: 1058200 -11600 46.3507 154.607 46.3507 -12111.7 188.696 150.262 185.459 -13862.5 GPRESSURE: 1058200 733.355 154.029 143.882 155.428 300.571 32.0063 217.662 7.86756 -1235.21 PRESSAVG: 1058200 651.613 2.52918 66.7127 2.52918 597.558 169.675 69.4251 168.52 -1193.63 GPRESSAVG: 1058200 646.098 -2.96856 68.3912 -0.609914 605.048 173.357 70.571 164.758 -1188.81 ENERGY: 1058200 6404.2599 12214.0574 5067.6664 264.3219 -113490.3492 1224.7652 2.4438 0.0000 35162.9198 -53149.9149 308.0756 -88312.8347 -52963.6625 309.3043 -12524.7301 -67.0959 455551.1766 18.5149 20.7772 SMD 1058300 -14.9618 -9.3988 -5.4649 0 -0 90.2891 PRESSURE: 1058300 -11696.1 97.9633 304.756 97.9633 -11161.6 167.511 290.423 172.399 -12927.3 GPRESSURE: 1058300 579.095 124.786 224.678 61.942 798.325 220.849 303.178 18.858 -458.405 PRESSAVG: 1058300 701.703 -8.2042 197.887 -8.2042 522.543 79.6876 185.945 78.5847 -1202.46 GPRESSAVG: 1058300 706.572 -2.97937 196.125 -9.66934 509.746 79.1781 195.494 83.7964 -1209.6 ENERGY: 1058300 6289.0261 12177.3247 5067.3267 248.1222 -113672.1849 1340.4035 2.6476 0.0000 35462.4799 -53084.8543 310.7002 -88547.3342 -52898.9390 309.1453 -11928.3476 306.3382 455238.3945 7.2618 2.2409 SMD 1058400 -15.0847 -9.25779 -5.74802 0 -0 188.294 PRESSURE: 1058400 -11409 89.0426 313.138 89.0426 -11513.5 246.706 312.786 247.678 -13506.5 GPRESSURE: 1058400 904.09 93.7605 328.424 72.6405 685.455 92.4216 188.509 224.956 -1265.51 PRESSAVG: 1058400 646.086 17.3004 128.719 17.3004 611.248 85.4418 122.652 88.91 -1279.51 GPRESSAVG: 1058400 639.957 21.653 131.818 17.724 616.251 81.0442 115.461 84.0766 -1273.17 ENERGY: 1058400 6390.6122 12223.5267 5012.9036 262.2980 -113577.9611 1269.3012 2.3853 0.0000 35300.1664 -53116.7677 309.2781 -88416.9341 -52936.0132 309.9138 -12143.0005 108.0108 455483.1605 -7.3927 -5.6549 SMD 1058500 -14.2563 -9.2261 -5.40438 0 -0 68.5695 PRESSURE: 1058500 -11901.9 275.154 299.449 275.154 -11269.5 365.468 300.626 360.342 -13733.6 GPRESSURE: 1058500 612.45 100.063 128.25 211.469 547.325 260.036 32.0034 428.63 -1499.63 PRESSAVG: 1058500 641.016 -14.2539 123.613 -14.2539 646.395 167.955 123.832 165.559 -1210.06 GPRESSAVG: 1058500 647.139 -26.8679 122.401 -7.95208 654.486 168.651 113.759 167.476 -1218.14 ENERGY: 1058500 6377.6330 12184.6404 5038.7814 252.6095 -113456.9471 1137.9635 4.2992 0.0000 35343.8272 -53117.1928 309.6606 -88461.0201 -52929.1137 309.3791 -12301.6649 -113.2836 455886.4273 25.7832 27.8294 SMD 1058600 -14.4782 -9.21796 -4.9861 0 0 -77.0855 PRESSURE: 1058600 -12318.3 -196.449 -15.957 -196.449 -11143.1 214.679 -19.4589 214.153 -13486.3 GPRESSURE: 1058600 212.825 -268.809 210.508 -317.141 639.88 75.112 33.1921 13.9211 -1597.12 PRESSAVG: 1058600 646.35 53.5385 171.346 53.5385 686.484 -2.18857 168.168 -5.50711 -1282.81 GPRESSAVG: 1058600 640.73 61.2026 168.672 47.9585 679.739 4.72909 179.433 -3.35426 -1280.7 ENERGY: 1058600 6366.5987 12159.7189 5015.0807 247.0313 -113601.3497 1294.5999 4.5729 0.0000 35376.8182 -53136.9290 309.9497 -88513.7472 -52946.1163 309.1430 -12315.8845 -248.1369 456125.5968 16.6730 13.2561 SMD 1058700 -15.1179 -9.27698 -4.88867 0 0 -111.28 PRESSURE: 1058700 -11629.5 -48.0114 119.532 -48.0114 -11423 212.639 120.113 207.675 -13345 GPRESSURE: 1058700 455.554 -73.3685 258.863 -123.948 646.55 -7.80237 202.63 124.401 -1371.5 PRESSAVG: 1058700 579.747 -118.618 197.826 -118.618 624.825 86.2935 196.618 83.9668 -1315.23 GPRESSAVG: 1058700 579.043 -124.784 189.412 -111.282 628.032 73.8058 192.115 78.348 -1312.32 ENERGY: 1058700 6400.0037 12190.1890 5043.6723 233.8639 -113397.5807 1303.1058 6.1366 0.0000 35086.3003 -53134.3092 307.4043 -88220.6095 -52950.7482 309.0268 -12132.5259 -89.7996 456280.1257 -36.8850 -35.0817 SMD 1058800 -14.9662 -9.15983 -4.77 0 0 -152.853 PRESSURE: 1058800 -12071.2 -62.6759 -46.6371 -62.6759 -11632.6 -8.73757 -43.2961 -18.1842 -13680.8 GPRESSURE: 1058800 642.986 -116.723 -49.0183 51.6031 633.781 76.9767 12.4903 -108.468 -1449.67 PRESSAVG: 1058800 650.164 -110.848 81.7543 -110.848 661.397 12.5912 83.3978 3.56054 -1218.58 GPRESSAVG: 1058800 656.572 -99.9008 97.1705 -119.382 665.542 26.4176 74.0768 10.6297 -1220.51 ENERGY: 1058800 6465.5044 12146.4626 4984.0210 247.0655 -113276.8290 1082.3192 3.7642 0.0000 35142.0726 -53205.6194 307.8930 -88347.6920 -53020.7496 308.4803 -12461.5420 -57.6356 455742.7925 30.9939 33.8671 SMD 1058900 -14.8713 -9.28593 -5.31586 0 -0 36.427 PRESSURE: 1058900 -12211.2 -151.965 -58.0244 -151.965 -11974.2 -91.6322 -56.5087 -98.3129 -13986.8 GPRESSURE: 1058900 414.488 -92.7519 137.778 -101.268 558.77 -68.0986 -12.0486 -36.6464 -1826.32 PRESSAVG: 1058900 670.623 -54.6312 91.4757 -54.6312 635.692 39.1444 95.3185 29.262 -1288.88 GPRESSAVG: 1058900 666.981 -57.7842 73.4277 -47.5343 625.624 38.7641 101.968 33.6409 -1288.65 ENERGY: 1058900 6520.8601 12201.3499 5072.2518 250.8694 -113413.8156 1116.4808 2.7140 0.0000 35085.4976 -53163.7919 307.3973 -88249.2895 -52977.4150 308.8304 -12724.0562 -284.3523 455420.1655 5.8113 1.3183 SMD 1059000 -14.6133 -9.14075 -5.81596 0 -0 209.812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1059000 -11258.5 -20.2302 -51.2598 -20.2302 -11510.6 29.5942 -50.2777 18.5532 -13448.3 GPRESSURE: 1059000 950.119 -95.3586 78.8635 -147.361 815.068 190.251 8.34744 46.7922 -1231.93 PRESSAVG: 1059000 732.976 -98.5583 44.2798 -98.5583 561.709 48.3853 46.7642 37.9257 -1305.1 GPRESSAVG: 1059000 725.934 -102.361 55.9151 -99.6939 561.052 32.522 40.7884 37.7685 -1302.84 TIMING: 1059000 CPU: 24173.6, 0.0228991/step Wall: 24173.6, 0.0228991/step, 31.429 hours remaining, 176.097656 MB of memory 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 6557.3347 12375.7562 5037.5141 235.7106 -113561.1136 1129.0264 2.6250 0.0000 35093.1529 -53129.9938 307.4644 -88223.1467 -52953.6857 309.0522 -12072.4694 177.7518 455155.9839 -3.4724 -5.2860 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 -14.7503 -8.80223 -5.78246 0 -0 197.829 PRESSURE: 1059100 -10967.6 -120.826 30.255 -120.826 -11328.1 -51.9733 30.608 -59.7341 -13168.7 GPRESSURE: 1059100 858.996 -13.9949 193.163 -223.39 848.126 237.838 150.197 142.309 -905.472 PRESSAVG: 1059100 621.821 -154.565 157.426 -154.565 601.503 121.251 157.384 114.334 -1235.51 GPRESSAVG: 1059100 631.5 -141.812 154.402 -170.413 601.321 131.713 166.176 106.319 -1233.67 ENERGY: 1059100 6311.2266 12292.9771 5013.7759 273.2462 -113415.5185 1196.2941 2.6382 0.0000 35164.8556 -53160.5047 308.0926 -88325.3604 -52972.2868 309.6549 -11821.4723 267.2168 455868.2194 -4.0614 -0.2816 SMD 1059200 -14.4983 -9.04538 -5.525 0 -0 108.039 PRESSURE: 1059200 -11640.8 -86.8379 488.446 -86.8379 -11721.8 -457.355 492.925 -472.009 -13727.9 GPRESSURE: 1059200 792.816 24.0554 394.038 -55.095 557.715 -157.285 468.364 -206.021 -1626.11 PRESSAVG: 1059200 763.839 -62.6556 123.39 -62.6556 547.767 -119.454 124.947 -129.613 -1206.13 GPRESSAVG: 1059200 762.537 -62.8556 129.799 -41.394 560.968 -121.216 129.148 -117.573 -1211.35 ENERGY: 1059200 6373.2028 12113.3679 4972.7723 240.9483 -113488.2250 1381.2808 3.4763 0.0000 35262.2387 -53140.9380 308.9458 -88403.1766 -52946.5811 309.5522 -12363.5021 -91.8595 456058.4343 35.1586 37.3859 SMD 1059300 -15.0224 -9.2117 -5.13291 0 0 -28.5161 PRESSURE: 1059300 -11293.5 -98.1422 10.7155 -98.1422 -11444.9 2.26972 15.785 -13.7911 -12869.2 GPRESSURE: 1059300 1326.63 -79.7323 -10.237 -265.252 962.491 -95.1512 -87.0754 -112.254 -1006.81 PRESSAVG: 1059300 699.397 -23.4088 140.27 -23.4088 540.441 -58.0528 146.992 -77.0846 -1280.3 GPRESSAVG: 1059300 699.106 -28.3479 135.42 -36.4409 539.51 -62.6638 135.206 -83.6488 -1283.57 ENERGY: 1059300 6288.0755 12308.8183 4989.6614 244.2092 -113404.0699 1203.8096 3.5225 0.0000 35173.2524 -53192.7209 308.1662 -88365.9733 -53008.2422 308.4615 -11869.2224 427.4360 455376.3812 -13.4884 -14.9857 SMD 1059400 -14.6205 -9.18947 -4.73596 0 0 -166.764 PRESSURE: 1059400 -11983.5 211.013 111.072 211.013 -12042.7 -231.877 107.339 -250.808 -13614.3 GPRESSURE: 1059400 402.804 82.3534 165.156 67.2024 389.283 -148.541 56.0363 -113.735 -1539.95 PRESSAVG: 1059400 745.729 15.921 157.382 15.921 535.263 33.0276 156.185 16.774 -1276.19 GPRESSAVG: 1059400 744.097 2.75228 155.355 13.1508 532.556 43.0963 154.563 18.5648 -1275.34 ENERGY: 1059400 6446.7540 12292.4955 4987.9991 246.0314 -113575.7345 1181.6174 3.2909 0.0000 35168.8958 -53248.6503 308.1280 -88417.5461 -53062.6505 307.7480 -12546.8513 -249.2892 454939.8345 1.5998 0.4360 SMD 1059500 -14.2749 -9.2133 -4.75234 0 0 -161.422 PRESSURE: 1059500 -12304.6 123.582 -4.67345 123.582 -11914.8 -0.520941 -6.2926 -11.3511 -14120.9 GPRESSURE: 1059500 69.6998 -125.159 66.2062 62.7867 501.444 93.2807 46.0633 -144.147 -1749.07 PRESSAVG: 1059500 716.269 -50.4537 141.23 -50.4537 704.873 36.7404 140.422 21.6932 -1275.23 GPRESSAVG: 1059500 712.121 -43.4726 139.149 -39.2271 704.028 35.1067 139.201 19.4232 -1268.79 ENERGY: 1059500 6423.2277 12203.9345 5062.9760 235.7478 -113242.3620 996.6338 2.4727 0.0000 35009.2212 -53308.1482 306.7290 -88317.3695 -53124.8171 308.7172 -12780.0844 -392.6416 455467.4270 48.6370 49.1197 SMD 1059600 -14.2866 -9.07911 -5.10573 0 0 -39.001 PRESSURE: 1059600 -11093.7 237.64 51.8623 237.64 -11565 182.125 46.1062 170.928 -13340.3 GPRESSURE: 1059600 952.728 47.7406 9.38338 143.296 967.314 55.9135 81.3823 228.171 -859.501 PRESSAVG: 1059600 599.671 -52.9317 198.143 -52.9317 646.725 -11.1051 191.883 -19.3151 -1202.03 GPRESSAVG: 1059600 601.992 -51.5805 197.925 -48.1621 642.989 -7.09058 201.871 -27.8477 -1200.03 ENERGY: 1059600 6410.3487 12355.1230 5070.4151 233.2068 -114011.7604 1382.7351 3.4769 0.0000 35168.9142 -53387.5405 308.1282 -88556.4547 -53204.7822 308.1655 -11999.6648 353.5134 454507.8347 14.7874 14.9840 SMD 1059700 -14.0554 -8.80262 -5.31995 0 -0 35.071 PRESSURE: 1059700 -11497.4 106.909 475.803 106.909 -11615.2 38.1384 472.491 38.3275 -12937 GPRESSURE: 1059700 762.163 14.4846 294.593 182.127 513.098 -41.7696 60.736 -7.51869 -799.928 PRESSAVG: 1059700 611.404 -11.0408 41.1484 -11.0408 597.56 7.8845 36.6655 1.5384 -1250.04 GPRESSAVG: 1059700 610.618 -12.5362 43.9558 -22.9297 600.647 2.46635 37.3738 4.21256 -1247.74 ENERGY: 1059700 6338.7178 12182.1226 5050.4389 257.5160 -113549.3454 1266.8772 2.6636 0.0000 35107.6743 -53343.3351 307.5916 -88451.0094 -53158.3751 308.1608 -12016.5290 158.4444 455519.4457 -13.6918 -12.1597 SMD 1059800 -14.0845 -8.87049 -5.25806 0 -0 13.2213 PRESSURE: 1059800 -11919.9 272.345 21.9928 272.345 -11700.2 -71.3995 23.6791 -66.8954 -13498.2 GPRESSURE: 1059800 382.889 146.464 -1.2855 60.4452 572.747 26.3055 121.757 36.9674 -1221.19 PRESSAVG: 1059800 442.48 -25.1189 162.447 -25.1189 586.018 -28.3694 161.214 -26.6434 -1057.58 GPRESSAVG: 1059800 445.671 -22.2592 160.056 -32.6576 593.86 -29.6016 157.085 -19.4462 -1074.11 ENERGY: 1059800 6407.0140 12317.2870 5018.9654 230.2309 -113654.3622 1270.1685 3.3504 0.0000 35074.8616 -53332.4843 307.3041 -88407.3459 -53152.1953 307.6218 -12372.7664 -88.5196 455648.3865 -9.6927 -11.5256 SMD 1059900 -14.5973 -9.35812 -4.62819 0 0 -205.94 PRESSURE: 1059900 -12135.6 13.7454 233.652 13.7454 -12360.6 256.004 243.201 261.564 -13775 GPRESSURE: 1059900 129.925 22.6877 205.972 -16.5865 238.612 157.989 79.0812 180.088 -1774.33 PRESSAVG: 1059900 637.103 39.015 243.872 39.015 588.614 97.13 250.486 101.398 -1176.26 GPRESSAVG: 1059900 640.877 45.6911 242.335 46.9518 581.509 98.7833 256.212 103.699 -1175.64 ENERGY: 1059900 6304.1626 12310.0103 5021.8773 234.6689 -113430.5622 1054.5600 3.8378 0.0000 35057.8162 -53443.6291 307.1548 -88501.4454 -53257.7331 307.5651 -12757.0693 -468.5969 456113.6977 16.4846 15.5825 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1060000 -15.1063 -9.26176 -4.5076 0 0 -248.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1060000 -11322.8 -282.567 752.566 -282.567 -12140.1 212.836 751.272 212.106 -12871.8 GPRESSURE: 1060000 1084.99 -420.653 502.273 -222.64 473.894 133.507 459.623 166.446 -817.572 PRESSAVG: 1060000 629.43 6.26908 207.554 6.26908 537.573 6.7383 210.626 9.47814 -1136.79 GPRESSAVG: 1060000 630.765 -1.07949 212.034 7.01079 532.597 1.80184 195.124 3.94836 -1141.7 TIMING: 1060000 CPU: 24196.4, 0.0227487/step Wall: 24196.4, 0.0227487/step, 31.2162 hours remaining, 176.097656 MB of memory 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 6304.2346 12228.3255 5036.9620 237.2559 -113893.9534 1362.0065 3.6183 0.0000 35281.5001 -53440.0505 309.1146 -88721.5506 -53257.7943 307.7435 -12111.5780 247.1049 455350.9432 10.0712 7.2199 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 -14.8635 -9.2734 -4.52375 0 0 -242.916 PRESSURE: 1060100 -10903.1 -61.5181 112.751 -61.5181 -11832.5 -103.117 110.182 -97.6402 -13030 GPRESSURE: 1060100 953.249 -265.362 151.031 -91.811 581.9 -81.2885 109.019 -45.1718 -1042.72 PRESSAVG: 1060100 662.036 -13.2668 304.241 -13.2668 386.439 5.41368 301.433 6.3294 -1048.35 GPRESSAVG: 1060100 656.555 -22.2006 299.257 -17.8111 380.626 9.78912 308.797 3.01799 -1043.13 ENERGY: 1060100 6244.2697 12311.9783 4999.8248 203.6965 -113325.8700 925.0618 2.4910 0.0000 35180.1088 -53458.4393 308.2262 -88638.5480 -53267.5807 307.7028 -11921.8395 164.1419 455083.6080 0.0423 -1.9826 SMD 1060200 -14.6178 -9.40089 -5.00823 0 0 -74.9558 PRESSURE: 1060200 -11040.3 148.799 413.336 148.799 -11464.2 29.8683 409.771 37.3233 -13058.4 GPRESSURE: 1060200 900.44 -117.83 313.299 11.9004 661.008 10.9472 285.889 52.5641 -1097.79 PRESSAVG: 1060200 535.16 -80.44 170.176 -80.44 559.153 -3.06584 167.326 3.63263 -1101.72 GPRESSAVG: 1060200 532.965 -74.2601 172.182 -72.9388 560.475 1.0322 168.626 5.51829 -1088.79 ENERGY: 1060200 6341.7488 12173.8868 5014.1976 248.8428 -113492.1541 1215.1380 2.8363 0.0000 34953.9081 -53541.5956 306.2444 -88495.5038 -53353.3718 306.7741 -11854.3123 154.5515 455009.8971 -2.4695 1.5485 LDB: ============= START OF LOAD BALANCING ============== 24209.6 LDB: ============== END OF LOAD BALANCING =============== 24209.6 SMD 1060300 -14.8971 -9.58972 -5.38625 0 -0 56.0158 PRESSURE: 1060300 -11803.5 -344.484 327.848 -344.484 -11484.1 -50.5717 315.919 -42.9173 -13175.6 GPRESSURE: 1060300 78.6261 -141.405 79.5258 -388.234 535.962 -20.443 151.696 -8.68973 -1165.09 PRESSAVG: 1060300 485.018 -59.5622 222.753 -59.5622 564.493 16.0943 214 23.6065 -1026.5 GPRESSAVG: 1060300 489.156 -56.2659 223.887 -60.3446 572.147 21.2425 206.23 18.0447 -1034.74 ENERGY: 1060300 6363.8234 12283.7539 5037.4169 231.6283 -113372.4734 980.6679 3.9376 0.0000 34962.1769 -53509.0685 306.3168 -88471.2454 -53320.6078 307.3528 -12154.3964 -183.5010 455833.6453 7.6699 8.8539 LDB: ============= START OF LOAD BALANCING ============== 24211.9 LDB: TIME 24211.9 LOAD: AVG 1.56051 MAX 1.60812 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28075 LDB: TIME 24211.9 LOAD: AVG 1.56051 MAX 1.60812 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28075 LDB: ============== END OF LOAD BALANCING =============== 24211.9 SMD 1060400 -15.1226 -9.17197 -5.29086 0 -0 22.5329 PRESSURE: 1060400 -11782.9 156.179 187.775 156.179 -11774.4 51.8126 181.716 54.7766 -13646.7 GPRESSURE: 1060400 429.257 53.6086 220.159 60.0384 465.667 154.103 38.2612 62.274 -1314.24 PRESSAVG: 1060400 623.602 -89.5427 184.097 -89.5427 634.899 46.3448 173.31 51.52 -1260.54 GPRESSAVG: 1060400 624.012 -91.4538 180.77 -82.2368 635.493 37.9765 183.016 73.7282 -1251.69 ENERGY: 1060400 6351.2082 12186.8216 4987.0391 232.5077 -113613.9813 1233.3495 3.2946 0.0000 35199.2785 -53420.4821 308.3942 -88619.7606 -53230.3803 307.5024 -12401.3191 -139.7709 455192.8976 -0.6799 2.6036 SMD 1060500 -15.6975 -8.95039 -4.71786 0 0 -176.874 PRESSURE: 1060500 -11690.5 155.313 -97.6808 155.313 -11550 -310.395 -96.2505 -304.376 -13650.8 GPRESSURE: 1060500 624.37 -66.6315 52.449 -27.9027 559.118 -243.431 17.9611 -19.8099 -1417.04 PRESSAVG: 1060500 566.823 -4.24454 216.845 -4.24454 543.189 -24.4576 213.98 -20.6068 -1245.85 GPRESSAVG: 1060500 568.935 -8.35385 220.103 -20.284 548.189 -31.8664 214.365 -36.7186 -1245.33 ENERGY: 1060500 6412.9367 12302.7925 4989.8730 249.7895 -113591.4424 1214.5646 2.7079 0.0000 35044.2695 -53374.5087 307.0361 -88418.7782 -53196.1135 308.7176 -12297.1030 -77.8506 455425.7324 -45.2794 -42.7363 SMD 1060600 -15.5675 -9.2966 -4.03085 0 0 -415.885 PRESSURE: 1060600 -12207.8 -114.975 369.843 -114.975 -11966.3 384.477 372.806 401 -13592.2 GPRESSURE: 1060600 284.431 -52.0871 396.406 -0.23625 507.152 319.851 358.02 240.895 -1303.33 PRESSAVG: 1060600 751.182 18.0751 242.261 18.0751 619.88 61.9711 245.813 73.4046 -1221.04 GPRESSAVG: 1060600 751.431 26.7854 242.313 21.4497 619.549 65.5433 256.336 70.3794 -1231.87 ENERGY: 1060600 6444.3985 12251.3941 5068.7955 241.1691 -113586.7404 1160.9965 3.2843 0.0000 35052.6697 -53364.0327 307.1097 -88416.7025 -53174.5901 308.1179 -12588.7841 -170.5838 456129.1958 50.0072 46.3712 SMD 1060700 -15.2179 -8.68184 -4.55128 0 0 -235.436 PRESSURE: 1060700 -12583.8 209.56 147.599 209.56 -12017.9 39.1661 145.446 52.2634 -14053.9 GPRESSURE: 1060700 -10.1842 -6.76368 -11.3336 51.0261 297.792 20.6901 51.938 -133.595 -1664.16 PRESSAVG: 1060700 616.244 60.5605 272.556 60.5605 530.103 -8.57455 274.886 5.26081 -1180.45 GPRESSAVG: 1060700 618.852 50.6395 274.275 70.8142 521.259 -10.4706 267.331 9.21616 -1180.27 ENERGY: 1060700 6514.4639 12140.4750 5038.7898 251.1805 -113397.0591 1111.7217 3.4417 0.0000 34993.0175 -53343.9690 306.5871 -88336.9865 -53154.1362 308.1035 -12885.1748 -458.8496 455516.6911 -11.3687 -13.3866 SMD 1060800 -14.7982 -9.19402 -5.6645 0 -0 150.944 PRESSURE: 1060800 -11351.5 -78.3709 280.935 -78.3709 -10950.7 166.141 274.971 174.313 -12747.6 GPRESSURE: 1060800 1123.39 -158.942 169.115 -215.629 1364.64 49.9102 215.821 217.36 -571.306 PRESSAVG: 1060800 728.789 -11.8992 207.315 -11.8992 571.607 7.39727 201.962 17.5945 -1279.34 GPRESSAVG: 1060800 716.831 -6.21773 202.658 -15.5452 574.871 18.4 205.216 15.4956 -1274.77 ENERGY: 1060800 6342.5015 12322.5867 5029.9880 275.2364 -113782.2661 1329.0896 3.0305 0.0000 35059.8133 -53420.0202 307.1723 -88479.8334 -53235.6933 308.4268 -11683.2659 638.9069 453261.2320 7.0189 5.6435 SMD 1060900 -14.926 -9.17195 -5.98739 0 -0 262.768 PRESSURE: 1060900 -11827.5 -19.4736 514.87 -19.4736 -12094 195.724 515.226 199.02 -13581.6 GPRESSURE: 1060900 527.5 -139.889 285.714 62.309 473.811 231.447 339.639 122.507 -1485.55 PRESSAVG: 1060900 626.392 31.7101 166.674 31.7101 586.979 -33.0665 162.372 -25.9146 -1258.37 GPRESSAVG: 1060900 628.015 32.9506 170.3 23.6584 587.211 -39.4048 150.353 -20.77 -1261.96 ENERGY: 1060900 6418.3990 12113.6753 5020.3358 268.7568 -113373.7281 929.9144 2.4847 0.0000 35202.5087 -53417.6535 308.4225 -88620.1622 -53229.3284 307.4593 -12501.0153 -161.4144 454750.3641 -14.9985 -15.5795 SMD 1061000 -14.4291 -9.15838 -5.03989 0 0 -66.7392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1061000 -11539.3 -288.547 387.065 -288.547 -11798.9 -204.842 397.598 -209.958 -13549.1 GPRESSURE: 1061000 750.155 -14.0302 289.001 -49.1746 628.657 -89.2758 462.755 -135.553 -1171.31 PRESSAVG: 1061000 672.786 -26.2371 230.987 -26.2371 622.452 9.86731 237.234 8.74772 -1249.65 GPRESSAVG: 1061000 679.898 -19.6426 229.958 -28.0566 624.297 15.4332 237.495 6.98566 -1251.9 TIMING: 1061000 CPU: 24219.3, 0.0229635/step Wall: 24219.3, 0.0229635/step, 31.5047 hours remaining, 176.097656 MB of memory 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 6336.7955 12208.2431 5038.2674 267.7815 -114040.8157 1387.0661 3.5622 0.0000 35402.7864 -53396.3134 310.1772 -88799.0998 -53208.7415 308.7506 -12295.7479 69.1685 453582.8062 15.1947 17.4305 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 -14.6365 -9.38081 -4.44927 0 0 -272.264 PRESSURE: 1061100 -11084.5 -73.8078 142.735 -73.8078 -11055.6 -170.85 156.318 -164.11 -12904.1 GPRESSURE: 1061100 1145.07 49.9387 -32.6963 -79.986 1018.21 72.5687 175.03 -277.478 -1008.21 PRESSAVG: 1061100 645.083 -11.1298 212.488 -11.1298 679.147 -3.55075 225.027 -3.79074 -1266.37 GPRESSAVG: 1061100 645.72 -12.4014 210.814 -11.4871 683.492 -14.7462 238.606 -4.50234 -1270.46 ENERGY: 1061100 6442.8088 12266.3258 5018.5465 239.2963 -113582.6232 1242.9484 4.6739 0.0000 34997.7986 -53370.2248 306.6289 -88368.0234 -53186.2359 308.4935 -11681.3963 385.0253 453944.2061 19.2866 19.5836 SMD 1061200 -15.2621 -9.12615 -4.67716 0 0 -193.443 PRESSURE: 1061200 -11756.6 388.481 531.03 388.481 -11712.3 44.7742 541.296 50.1675 -13445.5 GPRESSURE: 1061200 340.644 214.889 310.317 153.9 582.285 144.124 304.877 97.039 -1459.19 PRESSAVG: 1061200 642.417 15.9458 186.622 15.9458 677.842 -45.6894 198.17 -35.2818 -1373.75 GPRESSAVG: 1061200 645.978 14.5657 197.559 17.5121 670.391 -37.1954 187.207 -34.5393 -1362.64 ENERGY: 1061200 6430.5742 12116.5438 5002.2768 242.7400 -113443.2423 1187.4091 3.8453 0.0000 35113.7962 -53346.0568 307.6452 -88459.8529 -53163.2324 308.1488 -12304.8076 -178.7525 454997.8026 -17.8308 -15.4226 SMD 1061300 -14.8928 -9.31384 -5.32279 0 -0 30.4973 PRESSURE: 1061300 -12240.1 10.6398 279.893 10.6398 -11753.1 -196.992 282.971 -201.37 -13650.5 GPRESSURE: 1061300 226.07 132.341 279.384 -62.3873 447.46 -50.7925 255.685 -301.375 -1728.32 PRESSAVG: 1061300 703.51 32.5314 229.485 32.5314 561.117 -28.698 237.232 -29.313 -1277.21 GPRESSAVG: 1061300 700.125 32.8447 219.224 45.7393 563.42 -25.4461 237.083 -33.6187 -1280.41 ENERGY: 1061300 6351.2698 12330.8246 5057.5740 249.6767 -113382.6480 1032.1768 3.9387 0.0000 34993.2237 -53363.9636 306.5889 -88357.1873 -53180.0595 308.3009 -12547.8974 -351.5974 455261.6651 -4.1949 -5.6229 SMD 1061400 -14.6017 -9.17059 -5.39268 0 -0 54.4294 PRESSURE: 1061400 -11908.8 -371.706 397.433 -371.706 -11241.2 -234.512 398.373 -222.538 -13383.2 GPRESSURE: 1061400 690.654 -233.069 363.934 -371.794 1031.88 47.1361 425.273 13.8371 -1089.92 PRESSAVG: 1061400 579.354 37.0191 216.303 37.0191 633.778 -76.6571 217.797 -74.8121 -1167.3 GPRESSAVG: 1061400 579.73 31.3468 212.772 20.147 627.019 -86.6228 213.025 -69.68 -1165.92 ENERGY: 1061400 6411.2780 12287.6006 5054.8404 235.7156 -113795.3164 1319.5012 2.3099 0.0000 35202.4461 -53281.6247 308.4219 -88484.0708 -53099.9892 308.4130 -12177.7300 210.8695 454633.2059 15.2785 13.6103 SMD 1061500 -14.3683 -8.97226 -5.40327 0 -0 57.7601 PRESSURE: 1061500 -12058.3 -172.622 442.461 -172.622 -11964.9 -237.454 441.086 -230.512 -13576.2 GPRESSURE: 1061500 428.9 -147.806 312.047 -65.4271 509.583 -82.1972 373.371 133.51 -1344.37 PRESSAVG: 1061500 553.963 21.7511 265.447 21.7511 697.665 -41.991 265.028 -31.9664 -1298.46 GPRESSAVG: 1061500 552.923 28.1661 278.904 29.3732 704.976 -29.3999 274.642 -36.7617 -1300.99 ENERGY: 1061500 6475.0064 12304.1975 5036.0367 239.7447 -113533.4538 1068.5730 1.5446 0.0000 35032.6524 -53375.6984 306.9343 -88408.3509 -53194.8433 309.1025 -12533.1330 -135.2968 455943.1162 -15.6118 -14.3642 SMD 1061600 -14.2017 -9.22316 -5.32351 0 -0 29.7065 PRESSURE: 1061600 -12374.9 -81.1524 390.77 -81.1524 -12210.5 -285.368 381.071 -277.561 -13883.2 GPRESSURE: 1061600 52.6597 -175.214 299.356 24.1883 347.832 -75.5252 227.333 -62.8706 -1703.07 PRESSAVG: 1061600 608.325 -98.215 194.039 -98.215 706.033 -78.1487 189.649 -68.7901 -1185.14 GPRESSAVG: 1061600 611.855 -98.7962 182.686 -94.3876 713.562 -77.81 197.104 -70.7444 -1187.57 ENERGY: 1061600 6539.8911 12235.0605 5010.0546 244.0451 -113540.3769 1156.7113 2.6118 0.0000 34963.4593 -53388.5431 306.3281 -88352.0025 -53203.7673 308.4189 -12822.8754 -434.1913 455886.0339 43.0727 45.9488 SMD 1061700 -14.9138 -9.14336 -4.73624 0 0 -174.657 PRESSURE: 1061700 -12018.5 -110.656 -2.88634 -110.656 -12522.2 -396.079 -8.38367 -390.001 -13875 GPRESSURE: 1061700 649.808 -75.9067 71.0899 -65.3747 166.866 -37.5695 -107.052 -150.528 -1534.62 PRESSAVG: 1061700 637.58 23.8805 193.942 23.8805 750.506 -59.4008 187.848 -51.6853 -1339.31 GPRESSAVG: 1061700 635.436 35.3206 202.522 19.8072 742.987 -63.5043 183.416 -43.7368 -1337.2 ENERGY: 1061700 6458.1065 12319.6838 4993.9090 240.1472 -113872.9460 1326.8038 2.9197 0.0000 35224.9349 -53306.4411 308.6190 -88531.3760 -53119.6881 308.9650 -12805.2038 -239.3165 455617.7966 16.2577 13.7426 SMD 1061800 -15.2395 -9.21759 -4.48639 0 0 -261.802 PRESSURE: 1061800 -11795.7 6.51536 -69.9138 6.51536 -11342.3 275.374 -76.253 285.176 -12933.3 GPRESSURE: 1061800 718.635 -187.212 -85.0546 81.0124 888.339 91.665 -72.7846 184.564 -892.327 PRESSAVG: 1061800 572.202 -64.1196 198.928 -64.1196 523.888 -40.2646 191.506 -34.9041 -1123.73 GPRESSAVG: 1061800 569.077 -75.3107 198.15 -55.8474 519.512 -48.8466 182.328 -40.8606 -1123.32 ENERGY: 1061800 6356.0610 12344.0943 5026.8235 273.4898 -113812.2867 1356.2433 2.0086 0.0000 35253.9367 -53199.6295 308.8731 -88453.5662 -53010.9300 309.2758 -12023.7695 238.2157 455585.9073 -9.2120 -11.5784 SMD 1061900 -15.1205 -9.43718 -4.68397 0 0 -193.511 PRESSURE: 1061900 -11654.5 -189.796 -9.08108 -189.796 -11875 100.779 -13.6132 111.951 -12899.6 GPRESSURE: 1061900 663.7 -120.358 48.499 28.9137 684.954 -37.7497 -9.92203 12.2744 -918.635 PRESSAVG: 1061900 633.877 -30.0066 29.0004 -30.0066 531.331 60.3194 26.1917 68.9118 -1131.68 GPRESSAVG: 1061900 639.146 -30.3257 17.4124 -36.8242 531.748 67.7777 41.4107 63.8109 -1138.48 ENERGY: 1061900 6351.6229 12322.9770 5119.7192 251.7946 -114006.4072 1530.6255 2.7329 0.0000 35208.7290 -53218.2060 308.4770 -88426.9350 -53027.3380 309.7620 -12143.0060 143.3397 455358.8740 11.1779 10.8044 SMD 1062000 -15.0133 -9.45044 -5.3101 0 -0 23.6572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1062000 -11608.7 -584.362 35.6015 -584.362 -12257 -433.306 32.5551 -425.602 -13093 GPRESSURE: 1062000 579.37 -407.378 84.4664 -290.499 422.989 -264.315 14.5989 -50.6389 -888.717 PRESSAVG: 1062000 598.606 -190.599 157.81 -190.599 514.254 -70.8062 153.791 -60.7692 -1148.45 GPRESSAVG: 1062000 591.468 -185.833 159.728 -191.06 520.966 -68.2592 144.034 -52.3328 -1153.09 TIMING: 1062000 CPU: 24242.2, 0.0228158/step Wall: 24242.2, 0.0228158/step, 31.2957 hours remaining, 176.097656 MB of memory 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 6429.7490 12501.8010 5010.3047 239.2419 -113565.1017 1184.4407 2.1609 0.0000 34991.6011 -53205.8026 306.5746 -88197.4037 -53024.1244 308.8921 -12319.6065 37.8806 456358.4621 -11.8629 -13.5535 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 -15.0955 -9.37591 -5.64295 0 -0 138.94 PRESSURE: 1062100 -11535.4 -151.501 -91.2174 -151.501 -11783.4 251.835 -96.3117 253.641 -13232 GPRESSURE: 1062100 550.525 71.0945 211.707 143.758 650.727 391.883 -64.6125 252.961 -913.83 PRESSAVG: 1062100 617.086 -197.988 186.834 -197.988 565.828 5.47147 180.198 8.82141 -1118.7 GPRESSAVG: 1062100 609.436 -212.878 202.017 -184.107 568.188 3.72126 186.624 8.85062 -1114.85 ENERGY: 1062100 6328.1808 12288.9110 5063.1476 263.8382 -113613.9340 1304.0481 2.1487 0.0000 35368.9848 -52994.6749 309.8810 -88363.6596 -52802.9323 309.7034 -12183.6116 95.8075 455060.0616 21.4045 20.9236 SMD 1062200 -15.1577 -9.40394 -5.32557 0 -0 28.3369 PRESSURE: 1062200 -11697.3 -456.444 316.863 -456.444 -11963.2 162.113 313.363 162.304 -13212.2 GPRESSURE: 1062200 390.22 -294.665 225.074 -133.18 381.499 100.287 338.534 35.8774 -1400.09 PRESSAVG: 1062200 594.904 -122.204 134.831 -122.204 607.104 3.65731 131.08 4.09192 -1187.01 GPRESSAVG: 1062200 600.529 -111.302 124.73 -128.476 598.851 12.2078 140.409 -6.18575 -1181.59 ENERGY: 1062200 6414.7260 12358.0653 5045.3667 242.1149 -113651.3643 1330.7971 1.6732 0.0000 35228.7559 -53029.8652 308.6524 -88258.6211 -52840.6060 310.1277 -12290.8746 -209.4575 455709.5756 5.0008 5.9286 SMD 1062300 -15.4341 -9.5512 -5.1214 0 0 -42.9363 PRESSURE: 1062300 -11367.1 -491.666 211.18 -491.666 -11350.8 -196.824 205.967 -199.479 -13174.5 GPRESSURE: 1062300 716.452 -305.787 154.601 -346.104 1122.26 -149.878 48.6181 -12.1773 -1061.45 PRESSAVG: 1062300 494.073 -110.607 296.227 -110.607 647.3 5.09588 293.27 3.88791 -1206.61 GPRESSAVG: 1062300 494.773 -103.485 297.929 -114.64 655.606 -13.1497 268.029 9.05748 -1210.69 ENERGY: 1062300 6425.0570 12345.9229 5022.8199 225.2522 -113643.8708 1304.2752 2.9556 0.0000 35242.6658 -53074.9222 308.7743 -88317.5880 -52889.5333 310.0541 -11964.1313 259.0880 454705.6984 -21.7460 -20.1031 SMD 1062400 -15.3455 -9.56655 -4.85827 0 0 -134.694 PRESSURE: 1062400 -11425.6 -191.724 567.658 -191.724 -11661.9 274.455 567.29 269.161 -14075.4 GPRESSURE: 1062400 624.38 -37.9122 396.103 -152.666 885.372 -60.581 504.24 71.6803 -1662.3 PRESSAVG: 1062400 601.974 -62.644 162.572 -62.644 633.021 -33.9827 161.021 -39.452 -1235.36 GPRESSAVG: 1062400 600.111 -84.155 157.329 -63.8729 623.55 -25.3705 174.464 -38.0744 -1237.96 ENERGY: 1062400 6393.8130 12194.3663 5083.1816 252.9040 -113663.2609 1364.5541 3.0973 0.0000 35312.1776 -53059.1670 309.3833 -88371.3445 -52874.2697 309.3162 -12387.6118 -50.8502 454806.4103 -0.1230 -4.7653 SMD 1062500 -15.1793 -9.62154 -4.88403 0 0 -126.093 PRESSURE: 1062500 -11488.7 -359.364 232.778 -359.364 -11429.8 248.719 226.575 247.339 -13836.9 GPRESSURE: 1062500 606.508 38.9759 -9.10231 -136.083 662.674 27.4585 167.809 314.502 -1446.93 PRESSAVG: 1062500 617.008 -81.184 220.308 -81.184 642.205 37.1531 218.376 34.5485 -1338.15 GPRESSAVG: 1062500 614.864 -70.2731 212.785 -81.6239 643.513 31.0487 224.218 26.7482 -1329.96 ENERGY: 1062500 6315.0357 12456.7948 5078.4137 259.3875 -113510.3782 1100.3233 2.4290 0.0000 35213.0250 -53084.9691 308.5146 -88297.9941 -52902.9519 310.0723 -12251.7755 -59.2495 454578.9604 -26.3124 -23.8613 SMD 1062600 -15.2631 -9.52884 -5.20346 0 0 -15.4729 PRESSURE: 1062600 -11581.2 -301.52 221.841 -301.52 -11399.6 -198.329 222.908 -196.137 -13510.3 GPRESSURE: 1062600 622.977 -205.132 112.834 12.869 728.791 -64.7712 183.19 -63.7888 -1245.5 PRESSAVG: 1062600 764.72 -38.9632 144.979 -38.9632 563.949 1.81811 143.74 1.75109 -1169.95 GPRESSAVG: 1062600 762.428 -36.47 154.741 -35.743 561.942 8.1663 138.147 10.2258 -1170.02 ENERGY: 1062600 6319.1556 12211.1426 5015.2989 251.7455 -113603.6996 1237.7918 2.3346 0.0000 35416.5004 -53149.7304 310.2973 -88566.2308 -52960.0523 310.3723 -12163.7223 35.4224 454849.7262 52.9068 51.4490 SMD 1062700 -15.0737 -9.48211 -5.44063 0 -0 66.5702 PRESSURE: 1062700 -11990 -129.905 441.784 -129.905 -11409.2 -276.327 437.112 -263.777 -13908.8 GPRESSURE: 1062700 378.043 90.5802 202.677 46.2549 623.942 61.2313 288.152 -104.689 -1365.35 PRESSAVG: 1062700 723.361 -63.9589 163.889 -63.9589 611.261 -41.2904 162.952 -32.9444 -1310.6 GPRESSAVG: 1062700 734.967 -56.5937 169.99 -61.0261 609.873 -34.7348 156.289 -32.6394 -1310.25 ENERGY: 1062700 6437.4433 12358.6063 5001.7403 238.3010 -113923.0164 1446.9327 2.2235 0.0000 35239.7875 -53197.9819 308.7491 -88437.7695 -53012.5611 309.6564 -12436.0270 -121.1221 454595.8125 8.0060 11.5318 SMD 1062800 -15.0307 -9.62688 -6.15259 0 -0 313.556 PRESSURE: 1062800 -11268.3 -418.326 358.143 -418.326 -10669.6 165.732 341.082 171.657 -13004.5 GPRESSURE: 1062800 1171.9 -47.4074 145.446 -106.59 1219.5 103.468 -3.0302 111.882 -756.29 PRESSAVG: 1062800 629.749 -40.6397 169.12 -40.6397 593.842 65.767 160.115 78.1434 -1218.7 GPRESSAVG: 1062800 623.4 -47.5124 175.648 -43.4234 597.701 54.8046 155.655 69.5945 -1221.57 ENERGY: 1062800 6345.2209 12278.0278 5091.7745 236.4439 -113809.4428 1370.9849 2.9512 0.0000 35137.1480 -53346.8916 307.8498 -88484.0396 -53161.4726 308.5125 -11647.4564 545.0357 454708.2618 1.6309 -0.1561 SMD 1062900 -14.8412 -9.7957 -5.96547 0 -0 248.203 PRESSURE: 1062900 -12510.6 -415.345 324.198 -415.345 -12328.7 -285.208 310.632 -283.146 -14098.7 GPRESSURE: 1062900 -72.4224 -130.618 259.649 -132.582 -169.685 -257.738 238.131 -201.553 -1932.6 PRESSAVG: 1062900 638.084 -130.525 96.7536 -130.525 707.433 5.49952 78.9802 10.7827 -1261.26 GPRESSAVG: 1062900 632.857 -125.441 90.7454 -137.847 705.879 2.50567 86.2347 11.1038 -1262.57 ENERGY: 1062900 6428.4138 12201.8222 5070.4999 260.4592 -113400.7041 942.1527 2.7026 0.0000 35145.8032 -53348.8505 307.9257 -88494.6537 -53161.4188 308.2178 -12979.3573 -724.9036 456036.2174 28.0865 25.3883 SMD 1063000 -14.9793 -9.55823 -5.05343 0 0 -68.9809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1063000 -11914.3 -467.555 126.228 -467.555 -11901.3 8.24789 122.649 13.5835 -13314.7 GPRESSURE: 1063000 345.794 -353.624 -11.9956 -420.626 495.876 25.0942 51.2903 -72.8624 -1320.09 PRESSAVG: 1063000 553.2 -99.9598 156.07 -99.9598 568.282 -25.0744 149.596 -24.1103 -1167.04 GPRESSAVG: 1063000 558.734 -105.733 162.798 -99.69 566.305 -9.37281 148.101 -24.7774 -1169.61 TIMING: 1063000 CPU: 24265, 0.0228034/step Wall: 24265, 0.0228034/step, 31.2723 hours remaining, 176.097656 MB of memory 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 6328.7729 12387.9653 5037.1263 251.2007 -113453.3357 1077.9188 2.3883 0.0000 35018.8273 -53349.1362 306.8132 -88367.9635 -53160.5567 307.6764 -12376.7744 -159.4739 456575.4145 -15.1853 -14.8565 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 -14.9916 -9.75389 -4.45787 0 0 -276.224 PRESSURE: 1063100 -11707.3 5.02256 371.061 5.02256 -11806.4 651.109 366.72 660.89 -13249.4 GPRESSURE: 1063100 305.487 -216.549 311.096 -190.134 680.359 446.334 479.231 293.573 -1249.58 PRESSAVG: 1063100 593.716 -102.931 189.4 -102.931 676.61 112.199 187.861 118.323 -1265.65 GPRESSAVG: 1063100 584.573 -108.767 176.337 -107.192 674.727 96.5411 192.903 123.842 -1261.95 ENERGY: 1063100 6347.9389 12354.1991 5064.1362 259.9557 -113789.0810 1306.1714 2.5712 0.0000 35054.1242 -53399.9841 307.1224 -88454.1084 -53220.1671 308.4417 -12254.3597 -87.9126 454338.6255 1.5586 -0.8839 SMD 1063200 -15.0933 -10.3419 -4.45491 0 0 -277.599 PRESSURE: 1063200 -11760.5 312.22 537.405 312.22 -11737.3 -58.4682 532.352 -43.1952 -13004.4 GPRESSURE: 1063200 609.921 372.388 533.936 120.175 512.491 -3.72894 623.947 -216.552 -1098.17 PRESSAVG: 1063200 601.371 -48.1713 214.22 -48.1713 505.85 -10.7063 208.204 2.6317 -1167.21 GPRESSAVG: 1063200 606.716 -39.8253 220.261 -48.0924 509.201 -2.15663 211.006 -1.17388 -1169.13 ENERGY: 1063200 6414.2024 12251.4158 5047.0854 244.2822 -113851.7426 1322.2176 3.3245 0.0000 35188.1135 -53381.1012 308.2964 -88569.2147 -53202.4902 308.5277 -12167.4071 8.0811 454568.3764 -19.9948 -17.7379 SMD 1063300 -15.185 -9.73001 -4.92135 0 0 -115.909 PRESSURE: 1063300 -11095.1 136.367 -101.427 136.367 -11911.7 -98.329 -105.064 -95.3807 -12624.5 GPRESSURE: 1063300 1046.44 -147.748 133.813 66.4187 482.024 -313.819 93.2595 -211.653 -653.482 PRESSAVG: 1063300 638.806 -139.361 136.717 -139.361 546.759 -93.8462 135.271 -86.7928 -1218.77 GPRESSAVG: 1063300 638.904 -146.933 134.725 -134.538 549.582 -111.968 129.567 -74.2701 -1213.96 ENERGY: 1063300 6328.4902 12270.5476 5047.4935 259.4566 -113538.5717 1275.1870 3.4744 0.0000 34965.7533 -53388.1691 306.3482 -88353.9224 -53198.3027 307.3972 -11877.1158 291.6611 453878.8575 -11.0680 -8.4928 SMD 1063400 -14.8888 -9.78839 -5.60832 0 -0 122.396 PRESSURE: 1063400 -11816.7 -108.587 -123.695 -108.587 -12306 51.7167 -126.137 46.9984 -13517.6 GPRESSURE: 1063400 305.22 -234.987 -7.63698 -231.026 112.787 -180.673 48.0886 48.3991 -1320.5 PRESSAVG: 1063400 599.93 -75.0282 86.9123 -75.0282 500.636 -113.89 85.3489 -117.615 -1129.73 GPRESSAVG: 1063400 602.583 -57.41 91.1272 -74.4151 504.634 -102.637 84.9237 -115.577 -1133.23 ENERGY: 1063400 6378.0945 12215.8882 4987.1523 219.2226 -113517.5279 1086.9785 4.1860 0.0000 35236.8158 -53389.1899 308.7231 -88626.0057 -53200.8878 308.0281 -12546.7535 -300.8304 455343.8219 -9.7222 -8.6716 SMD 1063500 -14.3283 -10.35 -5.57528 0 -0 110.568 PRESSURE: 1063500 -11301.4 -127.158 147.859 -127.158 -11710.2 -300.48 150.6 -305.057 -13075.1 GPRESSURE: 1063500 1013.43 -61.6919 69.2557 -77.0756 826.345 -322.22 238.859 -251.293 -840.74 PRESSAVG: 1063500 614.56 -111.974 111.565 -111.974 576.762 -130.059 112.012 -132.542 -1172.96 GPRESSAVG: 1063500 611.371 -115.67 104.095 -113.431 573.299 -129.727 116.892 -142.706 -1162.11 ENERGY: 1063500 6410.6033 12243.3833 5052.9220 241.8850 -113614.7980 1391.2477 3.5150 0.0000 34998.1064 -53273.1353 306.6316 -88271.2417 -53095.8308 308.6169 -12028.9177 333.0116 455420.8382 6.1206 7.5216 SMD 1063600 -14.6166 -9.89583 -5.33641 0 -0 27.2377 PRESSURE: 1063600 -11644.9 -605.87 450.281 -605.87 -11516.7 -110.869 450.365 -115.153 -13293.3 GPRESSURE: 1063600 709.749 -262.744 311.071 -329.627 784.165 29.5704 336.679 -9.40018 -1185.63 PRESSAVG: 1063600 454.022 -131.159 136.544 -131.159 550.416 -132.776 138.966 -136.664 -1059.6 GPRESSAVG: 1063600 458.008 -134.146 143.014 -125.36 543.937 -124.595 125.236 -132.155 -1069.18 ENERGY: 1063600 6369.6190 12252.2795 5035.2020 242.0063 -113887.9390 1507.9652 4.0763 0.0000 35059.9622 -53416.8285 307.1736 -88476.7907 -53234.3691 308.0001 -12151.6309 102.7606 455287.8685 -18.3861 -22.4121 SMD 1063700 -14.777 -10.1287 -4.95906 0 0 -104.199 PRESSURE: 1063700 -11511.2 -272.121 736.573 -272.121 -11213 -162.086 731.136 -161.624 -13421.1 GPRESSURE: 1063700 636.814 -139.761 467.632 -167.486 876.459 -204.944 635.154 -123.827 -1262.84 PRESSAVG: 1063700 612.792 -193.693 144.034 -193.693 562.307 -75.2732 140.673 -74.6976 -1198.59 GPRESSAVG: 1063700 607.004 -187.943 142.521 -206.814 560.932 -80.0146 147.363 -72.4032 -1200.64 ENERGY: 1063700 6299.7439 12412.5755 4972.3478 263.1933 -113455.2309 1172.1412 4.4949 0.0000 34972.8803 -53357.8540 306.4106 -88330.7343 -53174.6326 308.4545 -12048.4394 83.4787 456721.7538 -7.8316 -10.9031 SMD 1063800 -15.0129 -9.95149 -4.91114 0 0 -121.192 PRESSURE: 1063800 -11732.8 -130.516 92.5237 -130.516 -11461.4 35.5047 85.9792 31.9829 -13804.4 GPRESSURE: 1063800 501.726 -178.08 126.666 -47.2747 556.475 -19.3569 103.179 73.3007 -1500.08 PRESSAVG: 1063800 495.319 -173.333 140.42 -173.333 495.952 -91.8298 134.812 -93.9384 -1049.17 GPRESSAVG: 1063800 501.962 -187.152 141.589 -159.267 502.33 -91.8755 134.868 -94.0277 -1054.12 ENERGY: 1063800 6367.9572 12275.3058 5024.9601 248.8473 -113556.9761 1190.2579 3.3626 0.0000 35180.5272 -53265.7580 308.2299 -88446.2853 -53081.1410 308.3586 -12332.8731 -147.2923 456753.9185 -19.3000 -16.6082 SMD 1063900 -14.8838 -9.33321 -4.86901 0 0 -136.177 PRESSURE: 1063900 -11485.3 -177.374 530.617 -177.374 -11788.6 274.66 519.703 282.254 -13829.6 GPRESSURE: 1063900 356.338 -106.083 361.433 -319.321 243.43 211.832 458.023 178.65 -1544.14 PRESSAVG: 1063900 655.152 -151.99 174.614 -151.99 469.619 -163.333 163.173 -162.666 -1184.96 GPRESSAVG: 1063900 652.912 -150.614 166.198 -150.162 465.335 -159.094 162.775 -156.494 -1166.98 ENERGY: 1063900 6426.4953 12381.4708 5057.6393 251.2315 -113459.8540 1112.4027 6.1036 0.0000 35113.2355 -53111.2754 307.6403 -88224.5108 -52929.6825 309.2825 -12367.8417 -314.7898 456669.8780 -20.0643 -16.2435 SMD 1064000 -14.6812 -9.33211 -5.19864 0 0 -22.0095 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1064000 -11622.3 -106.175 340.396 -106.175 -11723.8 230.244 335.829 250.06 -13400.9 GPRESSURE: 1064000 590.156 -94.801 259.462 -90.7166 463.578 26.7364 310.248 52.8632 -927.311 PRESSAVG: 1064000 528.011 -19.3791 114.215 -19.3791 460.924 43.1894 106.533 60.4557 -996.39 GPRESSAVG: 1064000 534.34 -21.7582 124.734 -30.7963 458.622 45.02 107.498 57.1788 -999.059 TIMING: 1064000 CPU: 24287.8, 0.022871/step Wall: 24287.8, 0.022871/step, 31.3586 hours remaining, 176.097656 MB of memory 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 6399.0660 12288.0866 5083.5289 242.9705 -113443.0420 1211.3808 8.4010 0.0000 35115.1757 -53094.4326 307.6573 -88209.6083 -52914.6271 309.5413 -12248.9990 42.1410 456355.9522 -2.4850 -2.0323 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 -14.4389 -9.54103 -5.2604 0 0 -0.904099 PRESSURE: 1064100 -11575.1 -311.126 292.486 -311.126 -12530.5 -211.241 279.907 -195.697 -12995.3 GPRESSURE: 1064100 791.113 -0.00832826 253.408 -225.015 34.1315 -176.176 263.353 -116.143 -1020.18 PRESSAVG: 1064100 543.592 -190.907 155.374 -190.907 438.148 32.8438 146.864 48.8901 -953.007 GPRESSAVG: 1064100 541.38 -177.557 152.178 -181.289 445.094 25.7679 149.969 48.3752 -965.713 ENERGY: 1064100 6464.2573 12238.2017 5011.6064 265.0573 -113516.2586 1365.7150 6.3833 0.0000 35042.4572 -53122.5804 307.0202 -88165.0376 -52941.7044 308.7358 -12366.9834 -64.9784 456652.7036 9.5778 6.9205 SMD 1064200 -14.2548 -9.58715 -5.25162 0 0 -4.30052 PRESSURE: 1064200 -11591.7 -119.228 79.8653 -119.228 -11996.3 49.3997 78.7505 55.8597 -13175.2 GPRESSURE: 1064200 435.385 -79.7425 15.6035 -13.0783 388.612 51.7731 73.3832 69.7327 -1132.19 PRESSAVG: 1064200 579.829 -95.4502 171.188 -95.4502 516.254 133.799 165.727 144.349 -1085.51 GPRESSAVG: 1064200 578.886 -101.047 167.565 -101.503 510.257 134.822 164.058 142.205 -1090.46 ENERGY: 1064200 6418.3069 12369.0351 5080.6329 234.3706 -113488.2237 1089.2901 4.7416 0.0000 35218.0062 -53073.8404 308.5583 -88291.8466 -52890.6874 309.0893 -12254.4106 -102.7300 456955.5878 3.5255 -0.4391 LDB: ============= START OF LOAD BALANCING ============== 24301.1 LDB: ============== END OF LOAD BALANCING =============== 24301.1 SMD 1064300 -14.4954 -9.75257 -4.88175 0 0 -133.141 PRESSURE: 1064300 -11246.7 -271.407 433.314 -271.407 -11327.8 153.585 434.61 155.502 -13116 GPRESSURE: 1064300 947.245 29.7269 317.847 -368.523 902.614 121.258 284.193 144.12 -1289.75 PRESSAVG: 1064300 662.536 -49.0491 166.418 -49.0491 472.829 55.089 166.233 58.1352 -1105.64 GPRESSAVG: 1064300 659.465 -51.1419 165.673 -54.1698 476.218 54.9169 164.116 55.282 -1095.27 ENERGY: 1064300 6380.3109 12245.8991 5022.0079 236.1822 -113737.9162 1403.7242 3.3287 0.0000 35368.7843 -53077.6789 309.8793 -88446.4632 -52892.3949 309.4436 -11896.8506 186.7027 455722.2026 9.9065 13.4726 LDB: ============= START OF LOAD BALANCING ============== 24303.3 LDB: TIME 24303.3 LOAD: AVG 1.5625 MAX 1.62537 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2839 LDB: TIME 24303.3 LOAD: AVG 1.5625 MAX 1.62537 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2839 LDB: ============== END OF LOAD BALANCING =============== 24303.3 SMD 1064400 -14.5888 -9.80689 -4.78523 0 0 -167.018 PRESSURE: 1064400 -12013.2 -73.6354 -45.0609 -73.6354 -11757.1 412.04 -44.121 403.471 -13072.9 GPRESSURE: 1064400 400.932 -56.5955 -58.6339 59.8577 371.576 337.111 -11.5171 159.303 -999.291 PRESSAVG: 1064400 728.647 -55.8585 163.615 -55.8585 513.068 69.5751 163.968 66.209 -1231.52 GPRESSAVG: 1064400 724.33 -52.4166 153.508 -53.2854 517.33 67.4981 171.878 68.8883 -1231.67 ENERGY: 1064400 6305.3262 12241.3337 5086.6344 243.9784 -113638.8801 1257.3978 2.3206 0.0000 35347.4666 -53154.4223 309.6925 -88501.8890 -52963.8531 309.6458 -12281.0807 -75.5940 455933.2144 3.3995 3.3308 SMD 1064500 -14.984 -9.92006 -4.88579 0 0 -132.431 PRESSURE: 1064500 -11875.3 -247.63 -48.0516 -247.63 -11536.3 394.946 -53.6825 386.957 -12997.8 GPRESSURE: 1064500 321.293 -145.334 12.2467 -161.121 618.51 341.396 -16.4978 113.691 -992.5 PRESSAVG: 1064500 523.57 -147.765 131.501 -147.765 531.594 110.34 126.39 103.935 -1131.67 GPRESSAVG: 1064500 537.504 -152.587 156.234 -153.443 519.28 111.626 121.994 101.229 -1134.74 ENERGY: 1064500 6368.3039 12454.6217 5025.9739 224.7360 -113491.0593 1179.3764 1.3343 0.0000 35116.7903 -53119.9228 307.6715 -88236.7131 -52939.5780 308.8799 -12136.4653 -17.5654 456004.4729 -25.5025 -25.9858 SMD 1064600 -15.1647 -9.84749 -5.07421 0 0 -67.3202 PRESSURE: 1064600 -11982.6 -278.805 279.45 -278.805 -11729.5 221.813 279.091 231.231 -13941.9 GPRESSURE: 1064600 170.299 -156.985 184.78 -280.103 331.246 228.363 234.987 97.1309 -1810.77 PRESSAVG: 1064600 598.304 -232.656 149.122 -232.656 523.181 181.343 146.289 182.068 -1071.69 GPRESSAVG: 1064600 581.532 -224.377 144.597 -227.017 530.542 180.797 145.209 181.851 -1066.65 ENERGY: 1064600 6340.8227 12319.7925 5059.4780 249.7983 -113342.4986 1052.8599 1.3385 0.0000 35249.1484 -53069.2603 308.8311 -88318.4088 -52885.0769 309.2255 -12551.3141 -436.4090 456340.6607 16.5968 15.1409 SMD 1064700 -14.7602 -9.65165 -5.2302 0 0 -13.4794 PRESSURE: 1064700 -12167.4 -251.095 331.918 -251.095 -11994.7 106.971 325.15 122.747 -13449 GPRESSURE: 1064700 228.612 -64.0456 124.128 -140.691 91.6991 70.9401 366.152 228.86 -1505.74 PRESSAVG: 1064700 595.149 -43.4314 215.712 -43.4314 615.553 19.8484 208.395 30.8953 -1163.66 GPRESSAVG: 1064700 604.816 -58.2509 204.07 -33.1571 619.179 26.9316 209.206 25.8196 -1167.75 ENERGY: 1064700 6297.1236 12169.8229 5002.7827 244.8630 -113401.9124 1161.5251 1.9697 0.0000 35486.4402 -53037.3853 310.9101 -88523.8255 -52852.6752 309.2289 -12537.0287 -395.1445 455662.3611 15.6795 18.7494 SMD 1064800 -15.0276 -10.0418 -5.86305 0 -0 206.023 PRESSURE: 1064800 -10429.7 -330.274 118.883 -330.274 -12028.7 -68.7595 113.549 -56.0537 -12998.2 GPRESSURE: 1064800 1397.53 -157.891 255.162 -111.928 420.171 -53.0038 313.077 -108.316 -1035.14 PRESSAVG: 1064800 685.112 -121.373 136.561 -121.373 470.411 -82.7368 128.844 -68.3072 -1151.38 GPRESSAVG: 1064800 685.587 -115.007 147.982 -132.648 468.23 -88.1995 119.788 -62.1869 -1148.19 ENERGY: 1064800 6276.8052 12294.0894 5017.4985 242.1850 -113252.4570 1245.8746 0.7986 0.0000 35139.2993 -53035.9064 307.8687 -88175.2058 -52851.1067 309.4723 -11818.8580 260.8525 455620.2307 1.3809 1.8746 SMD 1064900 -14.3594 -9.65679 -5.71644 0 -0 154.745 PRESSURE: 1064900 -11732.7 -34.4824 397.212 -34.4824 -12271.9 22.8138 395.417 23.5628 -13173.8 GPRESSURE: 1064900 587.179 -84.6165 307.915 -27.8462 464.08 46.1406 390.707 -93.3574 -1228.11 PRESSAVG: 1064900 685.32 -141.96 284.914 -141.96 494.672 63.6824 282.108 71.9403 -1214.31 GPRESSAVG: 1064900 684.765 -137.954 270.956 -141.647 492.115 56.6917 293.877 62.0037 -1211.38 ENERGY: 1064900 6376.8167 12249.9325 5032.6409 234.8665 -113194.5071 1114.8148 0.8101 0.0000 35142.3027 -53042.3229 307.8950 -88184.6256 -52858.1084 308.9205 -12392.7993 -58.9496 456154.7633 -11.4397 -11.4987 SMD 1065000 -14.2477 -9.80821 -5.55863 0 -0 99.5727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1065000 -11133.1 309.147 400.531 309.147 -11677.7 -60.8147 391.517 -71.693 -13387.8 GPRESSURE: 1065000 957.541 -14.5212 267.006 114.205 743.365 -1.12893 168.932 -120.232 -1399.39 PRESSAVG: 1065000 754.274 -97.0429 160.324 -97.0429 507.972 76.7309 156.39 74.067 -1248.65 GPRESSAVG: 1065000 759.517 -103.332 171.503 -99.4569 511.37 81.8108 152.287 79.2993 -1259.48 TIMING: 1065000 CPU: 24310.7, 0.0228542/step Wall: 24310.7, 0.0228542/step, 31.3293 hours remaining, 176.097656 MB of memory 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 6272.9043 12395.9719 5021.7092 231.8490 -113390.6121 1373.5101 1.8625 0.0000 35181.6223 -52911.1828 308.2395 -88092.8051 -52726.6407 309.1468 -12066.1880 100.5043 455353.3887 4.5326 3.8035 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 -14.3469 -9.98859 -5.25949 0 0 -4.69208 PRESSURE: 1065100 -12441.6 119.3 347.065 119.3 -11935.1 111.296 332.187 104.889 -14007 GPRESSURE: 1065100 -45.6304 -58.35 331.515 36.2918 -29.9532 108.271 170.503 193.08 -1764.62 PRESSAVG: 1065100 763.718 -103.886 171.89 -103.886 507.174 31.7206 160.275 21.0571 -1225.8 GPRESSAVG: 1065100 753.021 -98.7537 175.245 -102.575 500.842 30.0902 154.33 27.3373 -1221.01 ENERGY: 1065100 6375.6546 12427.9507 5088.8915 249.4778 -112972.8788 903.6234 2.1227 0.0000 35093.8420 -52831.3160 307.4704 -87925.1580 -52649.1711 309.1056 -12794.5654 -613.4029 456645.6561 15.0301 10.9520 SMD 1065200 -14.3149 -9.90308 -5.37692 0 -0 35.7523 PRESSURE: 1065200 -11309.3 96.12 466.832 96.12 -11387.9 -161.136 447.958 -154.168 -13087.3 GPRESSURE: 1065200 994.931 170.172 446.602 -220.093 960.224 -206.637 375.256 -109.634 -1044.53 PRESSAVG: 1065200 705.08 -57.8281 250.973 -57.8281 475.374 4.2757 235.316 4.15767 -1075.21 GPRESSAVG: 1065200 710.32 -60.6282 254.385 -46.2115 467.475 12.3673 240.749 8.27909 -1074.67 ENERGY: 1065200 6299.3474 12277.9314 4994.7133 261.0945 -113469.9780 1327.3665 2.4184 0.0000 35421.8357 -52885.2708 310.3441 -88307.1065 -52695.4234 309.7205 -11928.1540 303.5407 455550.0222 35.0799 34.3754 SMD 1065300 -14.2712 -9.69097 -5.67571 0 -0 139.206 PRESSURE: 1065300 -11395.6 62.9241 329.142 62.9241 -11529 -84.5673 313.76 -74.8648 -13246.4 GPRESSURE: 1065300 843.341 -178.255 370.843 -56.4239 645.787 60.8402 274.538 -78.0845 -1174.07 PRESSAVG: 1065300 691.482 -38.6035 287.59 -38.6035 478.075 41.57 269.396 48.8264 -1161.09 GPRESSAVG: 1065300 691.147 -44.487 271.36 -49.4725 488.135 43.2122 269.305 44.7848 -1164.94 ENERGY: 1065300 6299.6575 12334.4916 4986.3607 241.0972 -113176.3751 1044.3702 2.5397 0.0000 35375.5424 -52892.3156 309.9385 -88267.8581 -52703.7523 310.2775 -12056.9798 105.0192 455064.7896 2.8218 4.7792 SMD 1065400 -14.4683 -9.67496 -6.0676 0 -0 274.998 PRESSURE: 1065400 -11998.5 -192.554 348.747 -192.554 -11863.4 -41.3987 335.832 -29.4779 -13326.5 GPRESSURE: 1065400 447.58 -255.897 227.185 -64.6417 234.677 49.746 457.587 138.432 -1322.02 PRESSAVG: 1065400 737.751 -160.392 122.173 -160.392 534.745 72.6322 107.701 87.3734 -1255.92 GPRESSAVG: 1065400 735.81 -165.493 129.133 -160.072 531.831 65.9029 109.931 78.1082 -1255.41 ENERGY: 1065400 6406.9495 12428.4742 5026.6410 243.1791 -113405.7225 1210.7106 2.6233 0.0000 35262.1471 -52824.9975 308.9450 -88087.1446 -52638.4920 310.0046 -12396.1215 -213.2548 455474.6622 5.5253 4.0776 SMD 1065500 -15.0034 -9.90772 -5.84901 0 -0 198.712 PRESSURE: 1065500 -11471.6 -360.069 38.1506 -360.069 -11413.6 194.535 29.6747 211.058 -13074.5 GPRESSURE: 1065500 950.639 -284.15 122.718 -154.666 749.667 272.205 191.573 425.199 -1035.57 PRESSAVG: 1065500 626.855 -21.6693 308.018 -21.6693 498.227 87.9115 298.548 103.758 -1102.39 GPRESSAVG: 1065500 623.099 -2.86381 300.035 -27.1927 498.688 94.6439 297.199 112.937 -1094.9 ENERGY: 1065500 6361.3605 12313.6978 5016.1248 265.5449 -113100.8993 1076.0467 1.0084 0.0000 35159.5004 -52907.6159 308.0457 -88067.1162 -52729.9319 309.2374 -11986.5558 221.5785 455996.6394 7.5649 8.9614 SMD 1065600 -15.2424 -10.135 -5.02727 0 0 -87.102 PRESSURE: 1065600 -11913.2 -212.137 129.374 -212.137 -12138.1 -3.81803 121.021 4.63126 -13062.2 GPRESSURE: 1065600 377.6 -255.739 37.068 19.4012 284.181 -45.7378 98.5301 -46.9036 -1110.06 PRESSAVG: 1065600 583.15 -166.588 199.797 -166.588 560.156 52.1983 191.949 61.9839 -1101.42 GPRESSAVG: 1065600 583.985 -162.675 205.467 -160.83 575.616 53.4653 193.032 69.0058 -1104.38 ENERGY: 1065600 6426.7788 12296.0400 5123.2410 252.7105 -113129.0157 1017.9606 1.4769 0.0000 35084.0923 -52926.7156 307.3850 -88010.8079 -52742.8816 308.5701 -12371.1591 -149.4269 455820.9001 13.9615 18.4073 SMD 1065700 -14.9555 -9.91462 -4.32504 0 0 -331.402 PRESSURE: 1065700 -11825.1 262.998 177.102 262.998 -11899.5 -52.6682 179.405 -52.1343 -13207.3 GPRESSURE: 1065700 296.974 276.876 111.35 240.478 377.033 -103.263 158.634 -40.4682 -901.441 PRESSAVG: 1065700 583.372 -52.2384 271.364 -52.2384 509.074 -0.0429052 268.033 0.530544 -1072.78 GPRESSAVG: 1065700 583.843 -64.0481 262.935 -55.2499 503.147 -8.92486 270.748 -8.3391 -1075.52 ENERGY: 1065700 6351.0174 12310.9213 5142.6507 251.2125 -113433.0513 1095.1416 1.4988 0.0000 35402.5163 -52878.0926 310.1748 -88280.6090 -52696.4156 309.4208 -12310.6125 -75.8114 455253.1822 6.5548 3.8241 SMD 1065800 -14.6607 -9.53514 -4.3052 0 0 -338.642 PRESSURE: 1065800 -11382.5 -363.876 440.182 -363.876 -11339.3 235.127 438.132 232.932 -13167.6 GPRESSURE: 1065800 759.07 -55.745 428.908 -240.695 970.292 310.081 390.293 140.245 -1027.37 PRESSAVG: 1065800 623.547 -120.708 169.298 -120.708 516.34 38.6781 170.166 38.8415 -1167.98 GPRESSAVG: 1065800 629.589 -123.005 175.685 -111.394 495.981 42.3219 164.803 47.1467 -1157.45 ENERGY: 1065800 6245.2228 12323.9031 5134.2794 255.1879 -113275.3387 1194.1576 2.4354 0.0000 35262.8817 -52857.2708 308.9514 -88120.1524 -52675.9205 310.1750 -11963.1371 233.9989 454554.6040 -9.3630 -10.6277 SMD 1065900 -14.1917 -9.40112 -4.9365 0 0 -119.679 PRESSURE: 1065900 -11509.3 -165.456 152.359 -165.456 -11628.6 292.246 145.24 284.078 -13499.8 GPRESSURE: 1065900 459.063 123.283 109.157 102.068 619.518 176.562 95.2175 -179.844 -1354.33 PRESSAVG: 1065900 588.779 -87.7855 89.355 -87.7855 595.105 88.2213 82.4789 82.6666 -1112.55 GPRESSAVG: 1065900 579.054 -88.059 94.8007 -89.9954 608.845 86.902 77.5965 67.8339 -1118.49 ENERGY: 1065900 6322.9279 12321.1621 5093.9466 253.3370 -112877.9287 919.8579 2.3560 0.0000 35050.1599 -52914.1814 307.0877 -87964.3413 -52732.5782 309.3926 -12212.5477 -91.9155 455266.5070 23.7765 23.1374 SMD 1066000 -13.9631 -9.64065 -5.48636 0 -0 70.9949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1066000 -11222.7 -207.647 -6.59429 -207.647 -11920 35.8545 -11.5864 33.5732 -13357.7 GPRESSURE: 1066000 673.612 -161.4 -11.3935 -124.077 445.705 -185.802 26.8183 -58.7038 -923.77 PRESSAVG: 1066000 561.654 -108.135 187.508 -108.135 542.153 -53.4314 180.447 -56.3783 -1055.3 GPRESSAVG: 1066000 564.834 -100.535 188.724 -104.566 544.936 -46.9092 182.332 -49.6931 -1061.19 TIMING: 1066000 CPU: 24333.6, 0.0228715/step Wall: 24333.6, 0.0228715/step, 31.3467 hours remaining, 176.097656 MB of memory 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 6372.8838 12163.2019 5038.6802 244.3238 -113319.2503 1240.4235 3.9131 0.0000 35338.2689 -52917.5551 309.6119 -88255.8240 -52729.7785 308.9562 -12166.8088 65.1823 455472.4913 16.1688 16.1934 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 -14.107 -9.63697 -5.80499 0 -0 181.338 PRESSURE: 1066100 -11498 124.625 332.119 124.625 -11855 -156.59 331.59 -167.738 -12909.8 GPRESSURE: 1066100 688.405 -47.1898 226.486 173.658 572.111 -95.5178 176.033 -72.8111 -953.688 PRESSAVG: 1066100 628.483 -86.4455 198.394 -86.4455 447.81 120.942 194.519 113.622 -1091.62 GPRESSAVG: 1066100 633.559 -97.4078 200.788 -92.7694 452.363 120.19 197.849 112.763 -1090.72 ENERGY: 1066100 6344.0850 12301.4394 5101.1474 254.3824 -113302.7427 1041.1003 3.3305 0.0000 35284.6321 -52972.6256 309.1420 -88257.2577 -52787.0671 309.7429 -12087.6283 102.2760 455874.0336 -5.1096 -1.6005 SMD 1066200 -14.082 -9.51224 -5.4299 0 -0 50.6846 PRESSURE: 1066200 -12058.4 78.6518 576.593 78.6518 -12269.6 -37.092 569.642 -44.2661 -13518.5 GPRESSURE: 1066200 161.335 -65.6927 430.6 215.825 49.6119 -21.1061 269.193 -44.3323 -1515.53 PRESSAVG: 1066200 571.531 4.41704 168.827 4.41704 543.739 -111.784 166.622 -122.412 -1042.85 GPRESSAVG: 1066200 577.89 5.58132 162.244 4.62594 531.505 -107.943 156.712 -117.666 -1043.46 ENERGY: 1066200 6366.6163 12197.9797 5076.9549 246.7044 -113060.7097 909.5191 2.0994 0.0000 35391.4786 -52869.3573 310.0781 -88260.8359 -52689.0026 309.6313 -12615.5089 -434.8597 456248.7415 24.1402 21.9774 SMD 1066300 -13.9741 -9.81664 -4.73003 0 0 -192.794 PRESSURE: 1066300 -11171.1 142.082 240.854 142.082 -11797.1 -95.3258 238.306 -96.6932 -13157.4 GPRESSURE: 1066300 985.084 131.903 37.1511 278.433 751.962 -229.796 108.607 -242.552 -1082.2 PRESSAVG: 1066300 598.42 13.802 63.6078 13.802 527.997 -72.1677 57.7014 -75.2638 -1124.08 GPRESSAVG: 1066300 589.91 19.6852 66.7413 7.93419 526.436 -77.5025 69.6688 -82.632 -1126.87 ENERGY: 1066300 6384.9870 12252.7525 5048.6201 249.3630 -113293.0953 1177.1536 3.6484 0.0000 35290.7059 -52885.8648 309.1952 -88176.5707 -52705.7175 309.2715 -12041.8739 218.2825 455450.4022 0.7789 -3.5095 SMD 1066400 -14.2472 -9.19853 -4.28877 0 0 -346.433 PRESSURE: 1066400 -11718.6 -329.939 -110.829 -329.939 -12051.1 -253.305 -110.241 -246.668 -13206.9 GPRESSURE: 1066400 400.841 55.4156 -47.9688 52.3622 85.0377 -231.963 181.29 -285.474 -1454.41 PRESSAVG: 1066400 775.889 -92.5423 97.4046 -92.5423 476.39 -73.0232 97.4404 -68.8255 -1207.75 GPRESSAVG: 1066400 773.867 -92.2853 94.692 -83.4752 486.114 -71.5673 105.195 -76.0169 -1205.7 ENERGY: 1066400 6527.5724 12263.0000 5086.4138 248.1885 -113298.0270 1233.2611 2.9401 0.0000 35096.4936 -52840.1574 307.4936 -87936.6511 -52662.1778 310.1695 -12325.5137 -322.8450 455923.9224 14.8423 18.0952 SMD 1066500 -15.0289 -9.61642 -4.47472 0 0 -282.184 PRESSURE: 1066500 -11195.5 -379.603 220.52 -379.603 -11259.6 -2.56328 217.763 -4.60227 -13052.8 GPRESSURE: 1066500 875.951 -177.014 277.503 -164.358 688.265 71.6336 236.061 -18.1904 -991.775 PRESSAVG: 1066500 778.608 -132.509 110.527 -132.509 437.702 -91.9429 108.216 -91.7275 -1136.32 GPRESSAVG: 1066500 773.638 -139.534 113.777 -141.278 436.304 -91.1676 94.0808 -84.0832 -1131.37 ENERGY: 1066500 6344.7839 12133.0093 5034.0565 248.0141 -113462.2482 1336.6157 2.0089 0.0000 35499.9893 -52863.7704 311.0288 -88363.7597 -52684.4917 310.0687 -11835.9825 190.8137 455361.5203 26.6626 26.1909 SMD 1066600 -14.8148 -9.94647 -4.98273 0 0 -106.048 PRESSURE: 1066600 -11526.5 -470.81 369.265 -470.81 -11562.5 30.1371 357.868 17.242 -13230.7 GPRESSURE: 1066600 781.727 -238.8 315.176 -332.735 883.428 102.058 195.1 56.9183 -732.709 PRESSAVG: 1066600 688.018 -96.2152 33.1628 -96.2152 478.234 -24.8164 27.4217 -31.6028 -1143.4 GPRESSAVG: 1066600 699.65 -99.3804 32.6557 -88.7162 480.671 -27.8441 36.2768 -31.806 -1146.76 ENERGY: 1066600 6377.0546 12182.3633 5083.3899 250.1460 -113515.5636 1295.1897 3.6821 0.0000 35320.9052 -53002.8327 309.4598 -88323.7380 -52819.0738 310.3793 -12106.5693 310.8153 454572.9206 7.6170 11.1860 SMD 1066700 -14.2474 -9.71712 -5.5907 0 -0 104.808 PRESSURE: 1066700 -10934.3 -361.34 82.0928 -361.34 -11542.3 -336.96 70.5984 -348.211 -13479.2 GPRESSURE: 1066700 873.377 -277.427 -83.3171 -305.017 707.096 -156.582 -27.9738 -251.556 -1202.81 PRESSAVG: 1066700 728.086 -148.505 92.2883 -148.505 485.901 -103.221 78.9817 -111.396 -1236.2 GPRESSAVG: 1066700 714.51 -137.441 95.6869 -161.828 487.076 -108.068 68.9521 -103.146 -1228.35 ENERGY: 1066700 6414.4095 12384.6394 5066.8759 231.5209 -113445.3374 1259.8302 3.2705 0.0000 35070.4482 -53014.3429 307.2655 -88084.7911 -52837.2231 309.4605 -11985.2536 125.8877 454841.9362 -7.4050 -8.9213 SMD 1066800 -14.3551 -9.18644 -5.57778 0 -0 99.9736 PRESSURE: 1066800 -11914.4 -133.658 242.466 -133.658 -12221.6 26.5878 233.013 25.2178 -13620 GPRESSURE: 1066800 456.841 -105.253 316.801 -20.0276 220.284 121.299 419.47 150.352 -1457.3 PRESSAVG: 1066800 676.816 -73.5474 162.55 -73.5474 553.075 -34.5471 151.39 -42.5041 -1174.88 GPRESSAVG: 1066800 686.135 -77.4525 161.717 -59.3706 544.3 -32.268 151.381 -43.6368 -1185.69 ENERGY: 1066800 6341.6659 12350.7300 5052.2996 261.2133 -113391.5698 1294.8587 2.3858 0.0000 35134.6508 -52953.7657 307.8280 -88088.4166 -52766.3250 309.1279 -12585.3213 -260.0579 455184.5820 18.3361 14.9139 SMD 1066900 -14.3538 -9.61351 -5.91532 0 -0 216.887 PRESSURE: 1066900 -11509.6 -68.6734 30.9215 -68.6734 -11735 64.7837 27.9217 66.7666 -13288.1 GPRESSURE: 1066900 922.723 -136.15 58.7605 16.1306 682.115 101.52 169.589 24.4212 -969.648 PRESSAVG: 1066900 653.858 -95.289 85.0151 -95.289 558.617 -55.2718 78.2247 -54.1906 -1248.29 GPRESSAVG: 1066900 649.022 -86.451 82.0721 -104.857 562.31 -53.6783 86.1613 -64.6587 -1242.28 ENERGY: 1066900 6312.0885 12222.2179 5095.6990 253.6243 -113369.5296 1279.3130 2.3831 0.0000 35255.5447 -52948.6591 308.8872 -88204.2038 -52758.4892 309.9100 -12177.5258 211.7300 453457.1866 -11.9398 -10.3168 SMD 1067000 -14.7723 -9.46987 -5.41039 0 -0 41.1283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1067000 -11124.9 -343.9 404.044 -343.9 -10923.5 -192.107 405.179 -193.544 -13238.7 GPRESSURE: 1067000 841.201 -151.338 264.563 -217.826 957.521 -103.513 287.93 -153.169 -1134.72 PRESSAVG: 1067000 624.853 -123.789 223.818 -123.789 594.785 -4.4215 223.295 -2.87829 -1284.01 GPRESSAVG: 1067000 635.777 -133.355 223.959 -115.577 590.629 -7.66743 208.933 11.8044 -1282.8 TIMING: 1067000 CPU: 24356.4, 0.0228671/step Wall: 24356.4, 0.0228671/step, 31.3343 hours remaining, 176.097656 MB of memory 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 6339.4479 12303.5915 5056.6076 264.6623 -113408.7540 1230.4641 1.6218 0.0000 35234.3741 -52977.9848 308.7017 -88212.3589 -52790.6682 310.1612 -11762.3767 221.3349 453698.5657 -21.4566 -18.7971 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 -15.2375 -9.9289 -5.15296 0 0 -48.6509 PRESSURE: 1067100 -12003.5 -6.8696 -110.682 -6.8696 -12021.1 -56.8245 -106.861 -55.6077 -13847.1 GPRESSURE: 1067100 249.639 -34.558 -194.851 -188.602 242.298 -183.389 -56.0946 -56.4892 -1592.37 PRESSAVG: 1067100 707.783 -76.6009 28.8663 -76.6009 628.84 53.1426 30.8983 53.7179 -1317.92 GPRESSAVG: 1067100 701.405 -74.0979 22.9021 -91.2705 621.026 53.5578 40.7408 45.8622 -1319.97 ENERGY: 1067100 6381.7691 12373.6889 5078.2778 248.4406 -113483.3792 1103.5409 0.6798 0.0000 35321.1980 -52975.7841 309.4624 -88296.9821 -52790.1910 309.8136 -12623.9071 -366.8105 453809.1332 6.2334 0.8206 SMD 1067200 -15.4053 -9.65444 -5.25741 0 0 -12.7117 PRESSURE: 1067200 -11558.5 68.1549 296.073 68.1549 -11660.9 76.8481 301.323 78.4318 -13910.9 GPRESSURE: 1067200 815.993 -14.4436 369.587 192.734 742.813 96.1749 348.243 -71.313 -1488.88 PRESSAVG: 1067200 744.139 -141.616 171.92 -141.616 563.305 47.7705 178.289 45.8407 -1293.74 GPRESSAVG: 1067200 744.048 -146.287 183.578 -116.997 568.287 51.3035 173.938 38.5534 -1297.47 ENERGY: 1067200 6355.2733 12233.7326 5112.2611 245.3817 -113576.3344 1313.9871 0.7853 0.0000 35264.8188 -53050.0945 308.9684 -88314.9133 -52872.4519 309.3011 -12376.7924 23.3089 454804.5908 4.5679 4.9562 SMD 1067300 -15.3115 -9.38249 -5.41353 0 -0 41.1765 PRESSURE: 1067300 -11980 -128.938 266.021 -128.938 -11791.6 94.2921 268.103 93.8577 -13889.2 GPRESSURE: 1067300 170.966 -156.865 130.9 -215.743 298.168 147.269 158.676 55.3541 -1699.51 PRESSAVG: 1067300 818.166 -198.61 133.45 -198.61 531.034 16.1395 133.787 16.4868 -1355.41 GPRESSAVG: 1067300 825.72 -196.928 136.966 -210.725 534.545 15.2102 142.447 33.5022 -1361.29 ENERGY: 1067300 6424.9566 12346.5855 5073.8911 263.2099 -113454.3929 1070.6507 1.4255 0.0000 35198.6604 -53075.0131 308.3888 -88273.6735 -52895.5292 309.3840 -12553.5906 -410.1238 454516.3724 -2.0715 -0.3399 SMD 1067400 -14.997 -9.76388 -5.22905 0 0 -23.2587 PRESSURE: 1067400 -11207.3 -80.4344 306.894 -80.4344 -11386.3 12.7805 314.953 9.76987 -13753.6 GPRESSURE: 1067400 1024.56 -56.4226 59.7343 -160.617 754.185 -103.237 175.577 -152.704 -1234 PRESSAVG: 1067400 775.359 -234.114 130.87 -234.114 650.427 27.8603 137.05 26.6388 -1397.73 GPRESSAVG: 1067400 768.415 -227.999 127.98 -233.004 652.461 25.1321 130.246 12.4367 -1395.55 ENERGY: 1067400 6425.8964 12214.5194 5093.8314 260.0331 -113533.4874 1185.4905 4.8434 0.0000 35352.6886 -52996.1847 309.7383 -88348.8733 -52812.5146 310.0805 -12115.7338 181.5803 454123.6259 9.3530 8.4416 SMD 1067500 -14.953 -9.8686 -5.13917 0 0 -54.8291 PRESSURE: 1067500 -11363.2 -250.253 166.142 -250.253 -11612.2 387.087 169.333 394.492 -13384 GPRESSURE: 1067500 928.458 -181.386 47.5532 -98.8462 724.572 299.382 -4.92854 326.352 -986.699 PRESSAVG: 1067500 741.977 -170.501 21.791 -170.501 576.251 64.4029 29.369 66.3196 -1304.32 GPRESSAVG: 1067500 740.674 -173.829 20.5282 -168.856 575.508 58.8508 39.4904 64.3002 -1301.1 ENERGY: 1067500 6434.1684 12273.3819 5093.2415 258.0813 -113771.4089 1328.4760 2.8730 0.0000 35304.6085 -53076.5783 309.3170 -88381.1868 -52898.1252 310.7614 -12119.8060 222.1104 453371.6329 4.6351 5.0272 SMD 1067600 -15.1521 -9.5676 -4.98155 0 0 -109.933 PRESSURE: 1067600 -11573.4 -522.865 504.081 -522.865 -12189.6 -251.891 504.103 -241.026 -13266 GPRESSURE: 1067600 693.329 -390.679 406.509 -256.585 133.092 -351.18 282.236 -304.376 -1254.71 PRESSAVG: 1067600 729.661 -171.899 200.062 -171.899 563.275 -59.633 199.435 -50.2949 -1323.17 GPRESSAVG: 1067600 729.278 -179.493 196.182 -175.023 569.451 -56.8398 191.38 -39.9808 -1315.63 ENERGY: 1067600 6445.2330 12191.7199 5081.7004 245.4944 -113386.7795 1255.1405 4.0429 0.0000 35079.8498 -53083.5984 307.3478 -88163.4483 -52905.0624 309.7804 -12342.9752 -142.7635 454345.5449 -10.0767 -5.6344 SMD 1067700 -14.81 -9.75853 -4.90959 0 0 -135.278 PRESSURE: 1067700 -12272.8 -374.552 215.353 -374.552 -12506.5 222.067 227.616 230.208 -13131.9 GPRESSURE: 1067700 92.0238 -229.035 261.394 -81.3333 89.0717 56.8162 281.967 113.951 -1112.26 PRESSAVG: 1067700 698.251 -265.861 210.492 -265.861 482.557 93.3362 218.977 104.048 -1150.1 GPRESSAVG: 1067700 704.388 -259.194 220.322 -259.784 477.291 92.2254 226.109 90.4594 -1156.11 ENERGY: 1067700 6424.7121 12206.9201 5074.5575 277.6122 -113402.9633 979.7110 4.3516 0.0000 35411.1089 -53023.9899 310.2501 -88435.0989 -52833.9824 309.1888 -12637.0810 -310.3873 455521.3277 10.2354 8.5229 SMD 1067800 -14.3865 -9.63663 -4.94534 0 0 -123.209 PRESSURE: 1067800 -11524.1 -245.228 -56.9357 -245.228 -11959.8 173.317 -48.5966 179.866 -13098.3 GPRESSURE: 1067800 682.52 19.3209 88.8329 -47.6194 628.206 34.9877 4.12146 110.56 -832.409 PRESSAVG: 1067800 696.927 -174.771 172.015 -174.771 542.724 -119.573 180.415 -110.291 -1254.2 GPRESSAVG: 1067800 688.26 -178.192 163.357 -179.833 548.689 -115.537 176.002 -95.8802 -1251.43 ENERGY: 1067800 6318.8327 12273.3307 5006.4231 250.6379 -113683.2910 1442.1333 5.5279 0.0000 35401.0351 -52985.3702 310.1619 -88386.4054 -52802.2956 310.4136 -12194.0708 159.4389 454739.4184 -4.8505 -4.8264 SMD 1067900 -14.4037 -9.38357 -5.32677 0 -0 8.95077 PRESSURE: 1067900 -11178.4 -310.688 82.9141 -310.688 -11424 60.7209 89.6318 63.4005 -13361.8 GPRESSURE: 1067900 743.824 -264.396 44.5064 -248.462 804.708 84.8098 148.009 101.649 -1060.08 PRESSAVG: 1067900 714.885 -120.259 151.326 -120.259 627.444 -43.7794 160.842 -39.8469 -1259.45 GPRESSAVG: 1067900 706.5 -123.236 149.475 -120.6 622.811 -45.3159 162.57 -44.693 -1270.19 ENERGY: 1067900 6248.3280 12243.7002 5066.9088 269.9982 -113444.3685 1261.4289 3.7942 0.0000 35245.4468 -53104.7633 308.7987 -88350.2101 -52924.1360 310.4918 -11988.0621 162.8160 454947.7515 27.6252 19.7072 SMD 1068000 -14.8262 -9.4693 -5.44374 0 -0 49.2383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1068000 -11717 -108.944 -49.947 -108.944 -11562.2 36.2946 -48.9478 41.047 -13358.8 GPRESSURE: 1068000 741.78 -14.5768 -3.72296 -65.9725 917.514 2.479 152.804 -89.5467 -978.829 PRESSAVG: 1068000 640.215 -247.678 55.1647 -247.678 713.861 -38.622 60.3531 -36.0181 -1416.26 GPRESSAVG: 1068000 644.276 -244.894 62.8755 -246.866 713.381 -43.9886 61.3546 -37.8265 -1418.05 TIMING: 1068000 CPU: 24379.4, 0.0229455/step Wall: 24379.4, 0.0229455/step, 31.4353 hours remaining, 176.097656 MB of memory 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 6390.3090 12154.5500 5038.2271 258.4177 -113552.3075 1255.6690 3.0603 0.0000 35358.7786 -53093.2958 309.7916 -88452.0744 -52909.4273 310.8959 -12212.6925 226.8216 454804.5695 -20.7270 -20.1307 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 -14.8059 -9.93187 -5.27632 0 0 -9.26792 PRESSURE: 1068100 -11233.5 -418.477 273.792 -418.477 -11785.9 -180.836 274.864 -174.948 -13074.7 GPRESSURE: 1068100 881.271 -317.322 211.686 -354.67 717.487 -212.684 183.892 -122.079 -1212.6 PRESSAVG: 1068100 701.047 -206.835 161.211 -206.835 452.405 -19.0085 160.048 -13.2817 -1226.08 GPRESSAVG: 1068100 703.977 -195.729 163.437 -214.641 448.989 -12.7246 154.264 -9.22638 -1221.39 ENERGY: 1068100 6409.6062 12248.7686 5079.6391 249.7909 -113521.2382 1286.1058 2.3891 0.0000 35113.9208 -53131.0177 307.6463 -88244.9385 -52949.1653 309.4777 -12031.3836 128.7185 455135.0080 -24.2094 -22.8091 SMD 1068200 -14.8128 -9.8549 -4.93345 0 0 -128.727 PRESSURE: 1068200 -10854.4 23.2071 246.946 23.2071 -11801.8 150.493 251.039 153.375 -12642.7 GPRESSURE: 1068200 1076.3 -187.247 211.006 38.87 710.478 -188.495 244.131 -64.4905 -863.141 PRESSAVG: 1068200 624.77 -180.005 176.253 -180.005 623.636 -45.2233 176.879 -39.872 -1185.05 GPRESSAVG: 1068200 617.668 -191.705 165.893 -178.304 625.368 -43.9591 179.882 -39.5045 -1188.98 ENERGY: 1068200 6358.0482 12246.3442 5085.6549 275.8563 -113586.8829 1257.6488 2.7496 0.0000 35263.2234 -53097.3577 308.9544 -88360.5811 -52908.1138 308.0957 -11766.2724 307.8807 454475.3255 21.1176 18.0183 LDB: ============= START OF LOAD BALANCING ============== 24392.6 LDB: ============== END OF LOAD BALANCING =============== 24392.6 SMD 1068300 -14.8191 -9.63593 -4.55241 0 0 -261.445 PRESSURE: 1068300 -11160.5 -253.437 -243.476 -253.437 -11768.1 245.838 -236.317 250.881 -12778.1 GPRESSURE: 1068300 691.444 -82.4417 -61.4911 -108.624 616.876 17.2761 -167.396 198.931 -1031.01 PRESSAVG: 1068300 498.461 -226.397 58.0578 -226.397 705.837 -15.2998 66.5686 -12.7989 -1128.16 GPRESSAVG: 1068300 506.063 -214.972 66.3998 -235.952 703.869 -20.945 68.2722 -11.68 -1130.16 ENERGY: 1068300 6333.0573 12256.3321 5090.6831 241.8146 -113517.6846 1192.8813 3.1771 0.0000 35353.6200 -53046.1191 309.7464 -88399.7390 -52860.4847 309.7225 -11902.2423 92.4352 454502.9688 25.3801 26.5894 LDB: ============= START OF LOAD BALANCING ============== 24394.9 LDB: TIME 24394.9 LOAD: AVG 1.57052 MAX 1.61138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29154 LDB: TIME 24394.9 LOAD: AVG 1.57052 MAX 1.61138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29154 LDB: ============== END OF LOAD BALANCING =============== 24394.9 SMD 1068400 -15.1114 -9.65384 -4.59987 0 0 -245.305 PRESSURE: 1068400 -11078.6 -168.155 283.136 -168.155 -11663.2 189.027 289.953 209.231 -13226.5 GPRESSURE: 1068400 904.948 -49.739 134.995 -150.788 678 165.291 105.786 106.992 -1374.89 PRESSAVG: 1068400 535.581 -80.0485 182.4 -80.0485 533.932 -8.32663 188.454 4.51664 -1147.81 GPRESSAVG: 1068400 541.09 -70.6249 180.07 -66.4956 537.571 5.70943 189.992 -11.5177 -1137.49 ENERGY: 1068400 6408.7732 12098.9554 5082.5825 262.2924 -113325.1791 1257.1529 4.2462 0.0000 35127.1606 -53084.0158 307.7623 -88211.1764 -52904.0722 309.5376 -11989.4552 69.3542 454512.6933 -26.0977 -19.6103 SMD 1068500 -15.5506 -9.79075 -5.11616 0 0 -66.2986 PRESSURE: 1068500 -11770.4 217.529 604.945 217.529 -11520 178.022 613.127 192.736 -13202.3 GPRESSURE: 1068500 354.762 115.351 384.533 -54.2185 908.716 78.5495 218.752 66.9136 -1405.75 PRESSAVG: 1068500 596.471 -196.495 189.457 -196.495 517.021 20.8054 196.503 36.5345 -1132.89 GPRESSAVG: 1068500 599.101 -203.756 189.746 -203.455 521.166 6.49814 198.334 49.7141 -1137.71 ENERGY: 1068500 6291.2191 12189.6408 5088.3323 230.4139 -113097.8079 1048.9246 3.1592 0.0000 35198.4053 -53047.7127 308.3865 -88246.1180 -52857.3888 308.0443 -12164.2304 -47.4238 454524.9672 -6.4671 -5.8151 SMD 1068600 -14.9688 -9.54508 -5.16787 0 0 -48.6794 PRESSURE: 1068600 -12022.9 -326.985 379.495 -326.985 -11148.2 -153.744 385.484 -146.533 -13666.1 GPRESSURE: 1068600 538.052 -298.514 309.035 -390.327 1135.65 52.279 318.201 46.0564 -1275.14 PRESSAVG: 1068600 720.766 -127.32 165.887 -127.32 565.715 -15.628 173.72 -3.20987 -1267.9 GPRESSAVG: 1068600 715.542 -147.795 162.606 -119.424 561.049 -13.4638 173.946 -5.19986 -1260.67 ENERGY: 1068600 6265.5007 12386.7170 5038.8558 265.3365 -113343.7649 1093.0646 2.9316 0.0000 35294.7558 -52996.6029 309.2307 -88291.3587 -52813.2130 309.0789 -12279.0862 132.8531 454255.2203 6.1935 5.3087 SMD 1068700 -14.9048 -9.71412 -5.52148 0 -0 73.814 PRESSURE: 1068700 -11835.6 127.4 390.259 127.4 -11248.6 -141.6 396.043 -132.826 -13814.2 GPRESSURE: 1068700 602.115 79.7071 412.509 83.2248 885.676 -14.5082 212.168 138.765 -1448.72 PRESSAVG: 1068700 618.42 -104.22 244.751 -104.22 639.034 7.01321 251.953 13.5963 -1237.57 GPRESSAVG: 1068700 622.397 -83.3473 244.48 -106.893 640.481 7.32722 239.966 22.0276 -1239.72 ENERGY: 1068700 6343.2273 12246.6557 5061.7208 246.3698 -113419.0523 1117.4841 3.6927 0.0000 35362.2288 -53037.6731 309.8219 -88399.9018 -52857.9617 309.9918 -12299.4457 13.0244 454149.4862 6.6267 7.7196 SMD 1068800 -15.0282 -9.97661 -5.59492 0 -0 98.9783 PRESSURE: 1068800 -11257.7 -320.587 68.0637 -320.587 -11977.5 96.9197 76.0357 110.72 -13413 GPRESSURE: 1068800 927.652 -191.319 55.2463 -287.303 313.16 47.9984 -15.0988 -13.9345 -1152.32 PRESSAVG: 1068800 623.895 -87.1382 164.034 -87.1382 606.899 -23.581 172.503 -14.6828 -1161.08 GPRESSAVG: 1068800 614.044 -103.851 170.876 -82.7327 593.305 -27.5038 166.735 -18.8964 -1162.08 ENERGY: 1068800 6392.0603 12177.4690 5039.9830 252.6173 -113371.4668 1069.5985 5.1065 0.0000 35341.0960 -53093.5362 309.6367 -88434.6322 -52901.9548 309.5918 -12216.0829 29.4988 453748.3249 23.2373 15.0889 SMD 1068900 -14.5985 -9.56391 -5.01292 0 0 -103.551 PRESSURE: 1068900 -10766.5 -413.838 260.651 -413.838 -12031.5 -113.382 270.203 -105.06 -12900.7 GPRESSURE: 1068900 1091.67 -294.42 241.182 -176.933 406.522 57.2113 219.778 49.915 -808.024 PRESSAVG: 1068900 678.784 -108.486 114.895 -108.486 563.28 -106.908 121.94 -96.7267 -1279.67 GPRESSAVG: 1068900 677.988 -103.565 118.313 -112.963 575.575 -97.4104 136.576 -98.1189 -1281.53 ENERGY: 1068900 6354.3067 12165.7638 5059.3690 257.9019 -113376.3656 1066.6973 4.9890 0.0000 35398.7005 -53068.6373 310.1414 -88467.3378 -52877.7518 309.4151 -11899.5780 230.0554 453415.3025 -12.5356 -9.3235 SMD 1069000 -14.6966 -9.78105 -4.93019 0 0 -132.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1069000 -10526.7 -190.878 137.629 -190.878 -11375.5 -348.64 143.091 -337.144 -13155.8 GPRESSURE: 1069000 1211.14 -197.646 129.512 -101.536 881.372 -185.404 329.511 -111.382 -1061.21 PRESSAVG: 1069000 800.214 36.9667 97.0107 36.9667 531.835 -86.4609 101.985 -78.4994 -1331.7 GPRESSAVG: 1069000 805.978 38.8242 88.3535 34.2874 537.269 -89.2339 96.6375 -71.2097 -1328.68 TIMING: 1069000 CPU: 24402.4, 0.0230086/step Wall: 24402.4, 0.0230086/step, 31.5154 hours remaining, 176.097656 MB of memory 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 6371.8626 12285.3010 5061.2619 239.5490 -113616.3146 1413.4049 4.7041 0.0000 35199.6705 -53040.5605 308.3976 -88240.2310 -52858.1846 309.0204 -11686.0266 343.7682 454011.4188 0.1172 4.8545 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 -14.832 -9.53058 -5.03774 0 0 -95.6246 PRESSURE: 1069100 -11371.8 -364.228 64.4749 -364.228 -12445 -445.964 67.3247 -434.257 -13722.2 GPRESSURE: 1069100 486.766 -293.371 4.77645 -236.725 176.669 -184.014 248.999 -204.077 -1647.23 PRESSAVG: 1069100 855.265 -33.8458 212.494 -33.8458 339.137 -152.587 218.633 -140.707 -1243.7 GPRESSAVG: 1069100 853.01 -38.6272 208.581 -36.5139 340.174 -148.545 205.838 -149.768 -1249.25 ENERGY: 1069100 6387.0017 12266.6122 5045.7828 256.2945 -113074.6847 1024.0627 2.8282 0.0000 35145.3281 -52946.7746 307.9215 -88092.1026 -52760.1877 309.1095 -12512.9749 -327.9323 455370.1212 -16.4322 -18.6873 SMD 1069200 -14.6824 -9.3754 -5.12011 0 0 -67.3548 PRESSURE: 1069200 -10769.2 136.143 183.703 136.143 -11597.9 -39.254 191.532 -29.8492 -13009 GPRESSURE: 1069200 1278.14 -112.696 215.692 -139.644 916.696 132.852 267.143 6.99614 -774.157 PRESSAVG: 1069200 920.649 -47.7052 52.6536 -47.7052 361.714 -127.175 58.2429 -115.204 -1263.93 GPRESSAVG: 1069200 923.343 -44.1322 50.6101 -46.3811 355.347 -137.414 70.7964 -109.405 -1256.97 ENERGY: 1069200 6326.4785 12264.2248 5104.3478 255.4597 -113401.6243 1210.1500 2.8772 0.0000 35379.7697 -52858.3166 309.9755 -88238.0863 -52672.2582 309.4642 -11792.0095 473.5587 454864.7233 6.1438 7.2384 SMD 1069300 -14.421 -9.43381 -5.27011 0 0 -15.5962 PRESSURE: 1069300 -11182 -366.437 -125.404 -366.437 -11702 -268.783 -118.089 -251.72 -13727.4 GPRESSURE: 1069300 609.834 -352.896 -87.0999 -123.115 578.487 -159.101 19.0759 -176.117 -1495.43 PRESSAVG: 1069300 786.393 -90.0962 118.065 -90.0962 542.753 -89.0342 125.692 -80.7765 -1316.35 GPRESSAVG: 1069300 783.668 -88.8818 116.621 -93.0596 531.554 -90.342 129.836 -74.406 -1313.78 ENERGY: 1069300 6412.6866 12132.6549 5037.3190 252.6437 -113390.2301 1376.0752 2.3816 0.0000 35244.5592 -52931.9099 308.7909 -88176.4690 -52745.8707 309.3012 -12203.7973 -102.3679 456250.6543 4.2665 0.4792 SMD 1069400 -14.8263 -9.43811 -5.54476 0 -0 79.4699 PRESSURE: 1069400 -11302.9 227.867 277.277 227.867 -11885.9 30.1315 273.501 58.9887 -13394 GPRESSURE: 1069400 778.807 31.0691 113.007 313.014 235.524 63.5792 168.954 285.945 -1357.08 PRESSAVG: 1069400 795.642 -14.532 91.6264 -14.532 503.263 -42.9062 93.8513 -18.0889 -1299.03 GPRESSAVG: 1069400 795.135 -12.2689 93.5974 -15.2841 508.98 -39.328 82.5455 -24.7701 -1302.55 ENERGY: 1069400 6455.5922 12195.2856 5071.2770 242.9397 -113688.7234 1463.6421 2.4375 0.0000 35209.9473 -53047.6019 308.4877 -88257.5493 -52862.9554 308.6989 -12194.2362 -114.2506 456977.2133 -0.0409 0.5220 SMD 1069500 -15.3843 -9.41788 -5.54495 0 -0 79.188 PRESSURE: 1069500 -11840.7 337.644 15.662 337.644 -11704.2 217.162 14.3424 244.692 -13928.9 GPRESSURE: 1069500 223.794 355.689 -43.9255 301.152 453.955 172.948 -284.937 213.166 -1603.24 PRESSAVG: 1069500 740.154 91.0787 109.728 91.0787 592.695 24.6304 104.871 55.5956 -1157.63 GPRESSAVG: 1069500 742.976 81.0273 111.535 94.7771 599.886 26.9928 109.223 56.0594 -1162.81 ENERGY: 1069500 6421.9231 12283.5491 5038.9004 243.1886 -113528.8075 1293.0977 2.8313 0.0000 35169.1312 -53076.1861 308.1301 -88245.3173 -52890.1761 309.5037 -12491.2543 -308.4975 457020.4757 58.4069 60.0160 SMD 1069600 -15.5166 -9.50284 -5.20295 0 0 -39.9665 PRESSURE: 1069600 -11519.1 50.233 202.396 50.233 -11563 157.702 204.352 183.284 -13516.4 GPRESSURE: 1069600 663.029 52.6572 21.0515 -252.665 657.992 219.783 -64.0597 377.94 -1383.74 PRESSAVG: 1069600 787.39 21.8156 70.7948 21.8156 491.943 43.7394 69.6834 69.5516 -1361.34 GPRESSAVG: 1069600 786.393 26.7207 74.0761 14.4378 487.244 39.4736 67.4681 68.2172 -1355.28 ENERGY: 1069600 6352.3015 12195.1116 5022.7640 256.4619 -113574.8518 1174.7403 2.7671 0.0000 35400.7922 -53169.9134 310.1597 -88570.7055 -52981.5626 310.2150 -12199.5060 -20.9072 455998.9317 -27.3354 -27.2133 SMD 1069700 -15.3573 -9.55223 -4.94419 0 0 -130.208 PRESSURE: 1069700 -12428.6 -269.828 412.704 -269.828 -11890.1 205.896 418.031 222.013 -13574.3 GPRESSURE: 1069700 38.4722 -294.293 319.218 -192.077 408.545 77.5962 256.399 84.8347 -1546.39 PRESSAVG: 1069700 746.318 28.9386 263.475 28.9386 582.87 20.1535 269.12 44.3705 -1263.74 GPRESSAVG: 1069700 744.399 27.374 261.204 35.8118 582.92 18.36 283.765 45.339 -1267.17 ENERGY: 1069700 6470.5727 12290.4445 5006.2459 254.3043 -113434.0016 1152.4052 3.2480 0.0000 35076.7975 -53179.9835 307.3211 -88256.7811 -52996.5752 309.2678 -12631.0083 -366.4587 456159.9998 21.8175 20.0489 SMD 1069800 -15.3666 -10.0202 -4.89823 0 0 -146.521 PRESSURE: 1069800 -11911.6 -78.1951 527.855 -78.1951 -11823.2 -105.009 531.353 -86.9445 -13731.3 GPRESSURE: 1069800 350.203 -144.308 374.438 -75.2689 539.921 -45.9511 302.471 89.4605 -1643.86 PRESSAVG: 1069800 739.619 -18.5441 159.258 -18.5441 484.312 56.1558 164.098 75.6319 -1212.74 GPRESSAVG: 1069800 735.014 -16.0225 169.428 -17.4907 488.581 57.9137 145.141 75.7075 -1209.6 ENERGY: 1069800 6386.8507 12202.8915 5009.2332 250.6800 -113134.9720 1123.1727 3.6891 0.0000 35040.2159 -53118.2390 307.0006 -88158.4549 -52936.8741 308.5996 -12488.7101 -251.2464 457451.1795 3.7289 4.6639 SMD 1069900 -15.3941 -10.0763 -5.15809 0 0 -56.5952 PRESSURE: 1069900 -11650.8 -29.264 119.24 -29.264 -10947.2 -354.784 125.456 -336.847 -12811 GPRESSURE: 1069900 765.592 85.6768 270.527 -55.2797 999.137 19.9023 42.0429 -116.828 -669.58 PRESSAVG: 1069900 491.368 -21.0967 207.463 -21.0967 487.164 -14.7339 211.614 0.4499 -1020.13 GPRESSAVG: 1069900 493.27 -21.4664 194.981 -28.0872 482.792 -6.28325 219.3 -8.24516 -1025.44 ENERGY: 1069900 6410.9352 12345.7685 5012.7365 258.7526 -113832.5194 1595.2982 5.0320 0.0000 35145.3308 -53058.6656 307.9215 -88203.9964 -52874.1922 308.8243 -11803.0001 365.0497 457186.8060 -13.8657 -16.4593 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1070000 -15.1048 -9.84713 -5.43409 0 -0 38.939 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1070000 -11818.2 72.9548 129.176 72.9548 -11754.9 70.1183 140.846 81.6802 -13712.8 GPRESSURE: 1070000 86.3805 -43.3919 217.416 36.0958 210.835 -24.6419 125.191 265.016 -1694.19 PRESSAVG: 1070000 604.117 -27.9093 207.627 -27.9093 659.388 5.09989 216.653 21.4457 -1302.6 GPRESSAVG: 1070000 601.946 -34.6297 221.161 -23.7149 654.037 -1.06874 207.458 20.262 -1298.45 TIMING: 1070000 CPU: 24425.3, 0.022913/step Wall: 24425.3, 0.022913/step, 31.378 hours remaining, 176.097656 MB of memory 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 6370.2507 12223.9206 5031.1030 260.1272 -113246.1704 1119.6976 3.9417 0.0000 35178.1163 -53059.0132 308.2088 -88237.1295 -52873.5893 308.6749 -12428.6467 -465.6579 457964.0585 -13.0329 -14.1563 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 -14.5759 -10.2551 -5.26114 0 0 -21.4915 PRESSURE: 1070100 -11337.2 143.592 193.211 143.592 -11182.7 -459.231 203.8 -450.227 -12805.1 GPRESSURE: 1070100 621.246 63.2024 152.726 -83.3558 1310.31 -417.97 132.038 -315.547 -813.171 PRESSAVG: 1070100 641.096 -50.2211 230.717 -50.2211 628.975 -101.866 241.811 -92.1186 -1376.53 GPRESSAVG: 1070100 647.187 -47.3563 228.024 -52.3248 638.467 -101.116 245.585 -97.1503 -1375.82 ENERGY: 1070100 6333.4046 12146.8532 5058.3532 249.6129 -113474.8575 1323.7695 4.1807 0.0000 35256.6511 -53102.0324 308.8968 -88358.6835 -52909.7658 308.6649 -11775.0389 372.7951 456821.4638 -35.4873 -30.0562 SMD 1070200 -15.2748 -9.92683 -4.98932 0 0 -116.268 PRESSURE: 1070200 -11714.2 100.407 -21.3202 100.407 -11723.3 -112.111 -5.12684 -105.937 -12984.1 GPRESSURE: 1070200 676.504 244.51 164.676 -43.5017 751.966 32.5929 183.191 185.746 -1149.2 PRESSAVG: 1070200 655.5 -76.8316 208.106 -76.8316 662.44 -63.7595 222.261 -57.6017 -1314.44 GPRESSAVG: 1070200 655.053 -68.0122 196.308 -71.854 657.544 -73.1501 229.963 -40.7354 -1315.1 ENERGY: 1070200 6458.7095 12143.0282 5039.5717 252.0127 -113582.5214 1414.3898 5.1751 0.0000 35117.9275 -53151.7068 307.6814 -88269.6343 -52967.7566 309.1264 -12140.5309 93.0882 456683.1271 1.1664 -0.8350 SMD 1070300 -15.8138 -9.67724 -4.84469 0 0 -166.859 PRESSURE: 1070300 -11434.5 103.206 67.4823 103.206 -11674.6 75.8368 87.4443 74.872 -13528.4 GPRESSURE: 1070300 813.082 -80.6828 65.6951 76.9455 768.716 165.537 144.71 25.7469 -1594.24 PRESSAVG: 1070300 662.229 -6.52611 88.881 -6.52611 721.748 -62.73 109.153 -59.0882 -1442.54 GPRESSAVG: 1070300 658.838 -17.7356 95.6845 -1.8416 725.686 -49.5269 107.77 -69.5342 -1442.23 ENERGY: 1070300 6391.2642 12163.0122 4988.9185 255.6017 -113638.7645 1537.2837 3.5349 0.0000 35072.8913 -53226.2579 307.2869 -88299.1492 -53037.8307 308.0605 -12212.4716 -4.1465 456798.1310 -19.5212 -19.2342 SMD 1070400 -15.4245 -9.7602 -5.09399 0 0 -80.5989 PRESSURE: 1070400 -11121.4 137.599 100.925 137.599 -11609.7 35.4433 110.544 31.6572 -13211.8 GPRESSURE: 1070400 789.371 90.5731 144.092 -67.7875 800.037 74.0633 160.113 98.5494 -1383.63 PRESSAVG: 1070400 694.653 -78.7149 224.7 -78.7149 628.167 52.6232 241.115 48.6033 -1261.75 GPRESSAVG: 1070400 696.366 -83.9303 222.397 -85.8246 615.82 50.9513 249.745 43.6573 -1252.04 ENERGY: 1070400 6471.3240 12273.8767 5057.1215 263.5340 -113572.0866 1197.3018 2.1676 0.0000 35183.8175 -53122.9436 308.2587 -88306.7610 -52940.4121 309.0197 -11981.0059 68.5919 456401.9028 20.3581 20.0472 SMD 1070500 -15.1341 -9.58566 -5.5787 0 -0 87.441 PRESSURE: 1070500 -10907.3 -57.6523 218.823 -57.6523 -10857.8 -12.8622 225.945 -21.6166 -13663.7 GPRESSURE: 1070500 1278.48 -33.4245 188.367 -64.3724 1304.8 67.5148 328.031 149.355 -1052.33 PRESSAVG: 1070500 644.664 -29.8515 156.59 -29.8515 604.804 10.5649 165.543 5.33857 -1308.82 GPRESSAVG: 1070500 641.943 -8.6444 160.641 -34.5735 609.769 1.9619 156.212 18.8479 -1306.6 ENERGY: 1070500 6422.5029 12262.4082 5009.7208 253.8530 -113733.5872 1583.6769 3.0099 0.0000 35076.0327 -53122.3829 307.3144 -88198.4156 -52946.6860 308.4563 -11809.6295 510.3190 455445.5453 -19.7825 -18.2948 SMD 1070600 -15.4113 -9.22802 -5.51368 0 -0 64.5037 PRESSURE: 1070600 -11847 -15.0518 -73.4109 -15.0518 -11909.2 174.159 -75.1512 178.167 -13388.5 GPRESSURE: 1070600 538.076 -314.628 206.044 23.0906 511.1 126.775 -97.8323 325.197 -1172.56 PRESSAVG: 1070600 692.123 -104.217 213.847 -104.217 443.835 7.55067 215.251 7.21375 -1145.91 GPRESSAVG: 1070600 702.808 -104.817 209.966 -94.9945 448.049 14.474 210.959 2.48063 -1155.94 ENERGY: 1070600 6452.0697 12250.3079 5039.1706 232.1626 -113619.6961 1298.9324 3.7827 0.0000 35183.9505 -53159.3197 308.2599 -88343.2703 -52975.3274 309.1828 -12381.5792 -41.1265 455542.8224 -3.3173 -1.6939 SMD 1070700 -15.2325 -9.55899 -5.20099 0 0 -44.4694 PRESSURE: 1070700 -12309.6 120.612 467.873 120.612 -11718.8 19.9404 483.972 32.8615 -13741.3 GPRESSURE: 1070700 314.189 26.1457 326.907 8.74554 348.364 -24.968 340.377 -88.3584 -1566.82 PRESSAVG: 1070700 592.34 14.0827 182.699 14.0827 643.049 -63.1478 190.373 -56.1527 -1175.68 GPRESSAVG: 1070700 588.681 12.0555 187.51 15.6866 635.826 -63.128 191.887 -55.2253 -1173.55 ENERGY: 1070700 6305.8826 12259.8564 5016.4846 230.4050 -113719.5873 1299.3040 4.2309 0.0000 35363.2498 -53240.1740 309.8308 -88603.4238 -53044.2717 309.5871 -12589.9078 -301.4206 455865.0323 19.9017 16.9869 SMD 1070800 -14.7475 -9.82851 -5.04042 0 0 -100.6 PRESSURE: 1070800 -11512 -40.6507 618.698 -40.6507 -11588.1 66.6384 641.846 75.8542 -12953.6 GPRESSURE: 1070800 1055.94 -153.643 329.723 85.1511 749.708 -53.9537 459.047 -206.007 -522.742 PRESSAVG: 1070800 654.27 9.48383 148.1 9.48383 559.725 -102.5 169.045 -92.2794 -1220.22 GPRESSAVG: 1070800 646.955 5.02276 144.543 10.7056 566.044 -113.033 171.617 -87.6882 -1219.87 ENERGY: 1070800 6376.5219 12159.8584 5027.4175 253.6939 -113749.2178 1390.7795 5.9214 0.0000 35308.0088 -53227.0164 309.3468 -88535.0252 -53042.7874 308.6006 -12017.9197 427.6362 455550.0918 -2.0749 -2.2897 SMD 1070900 -14.7319 -9.9734 -5.48829 0 -0 54.6403 PRESSURE: 1070900 -11862.6 94.5172 472.524 94.5172 -11165.3 -91.6065 486.221 -93.5853 -13272.4 GPRESSURE: 1070900 388.744 -40.6175 372.678 129.27 791.013 -60.8171 338.052 -210.752 -939.42 PRESSAVG: 1070900 622.737 40.1037 179.252 40.1037 591.004 -18.848 197.879 -16.6968 -1193.51 GPRESSAVG: 1070900 631.919 39.0786 179.433 35.4197 587.409 1.08188 199.234 -31.8578 -1198.87 ENERGY: 1070900 6436.2087 12244.1071 5024.5442 248.9128 -113730.4194 1448.7455 5.1611 0.0000 35107.4456 -53215.2943 307.5896 -88322.7399 -53024.7747 308.7674 -12100.0926 80.1123 456064.7077 6.7433 6.8196 SMD 1071000 -14.853 -9.47161 -5.73618 0 -0 140.41 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1071000 -11686.9 115.913 401.159 115.913 -12182.2 -41.9078 414.574 -46.6765 -13648.7 GPRESSURE: 1071000 497.828 39.2236 450.496 119.535 116.519 -57.8652 575.18 27.1136 -1384.89 PRESSAVG: 1071000 699.63 -44.152 267.128 -44.152 500.859 -94.092 279.736 -99.5165 -1187.28 GPRESSAVG: 1071000 693.938 -37.1608 265.543 -41.6967 508.019 -103.529 284.134 -82.7782 -1187.38 TIMING: 1071000 CPU: 24448.2, 0.0229202/step Wall: 24448.2, 0.0229202/step, 31.3816 hours remaining, 176.097656 MB of memory 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 6388.6573 12192.3545 4993.4182 261.3469 -113232.8568 1161.6210 5.2136 0.0000 35151.7763 -53078.4691 307.9780 -88230.2453 -52890.3127 308.5269 -12505.9268 -256.8487 456374.2121 4.4015 4.8605 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 -14.3282 -9.09681 -5.53523 0 -0 70.2545 PRESSURE: 1071100 -11764.2 -85.0513 112.204 -85.0513 -11686.9 165.102 126.734 152.888 -13769.7 GPRESSURE: 1071100 650.788 -109.319 125.311 -295.749 636.584 228.783 334.851 265.537 -1485.77 PRESSAVG: 1071100 764.166 35.4711 131.065 35.4711 540.11 -41.4636 146.431 -47.1209 -1304.95 GPRESSAVG: 1071100 767.43 21.5892 137.11 36.4629 540.324 -40.1232 140.824 -54.0065 -1310.46 ENERGY: 1071100 6354.8382 12190.1520 4990.8393 266.6755 -113583.8882 1312.4191 4.8013 0.0000 35307.5421 -53156.6207 309.3427 -88464.1628 -52963.6283 309.3235 -12406.9351 -66.1332 456140.2981 -0.2253 -0.9025 SMD 1071200 -13.7124 -9.73037 -5.57561 0 -0 83.9332 PRESSURE: 1071200 -11569.1 209.42 86.62 209.42 -11644.5 -147.228 100.213 -160.666 -13019.3 GPRESSURE: 1071200 496.49 35.5189 239.657 15.4919 482.312 -176.867 261.703 -39.607 -1181.22 PRESSAVG: 1071200 563.789 35.4984 215.818 35.4984 586.542 -17.1593 228.017 -30.3659 -1235.43 GPRESSAVG: 1071200 572.097 39.0244 203.72 32.7021 581.931 -20.8464 239.325 -35.5944 -1233.33 ENERGY: 1071200 6344.5855 12225.4514 4983.4191 243.4129 -113057.0178 1042.3846 5.0569 0.0000 35219.2083 -52993.4991 308.5688 -88212.7075 -52812.9014 308.9163 -12077.6313 -67.4728 456206.9713 -28.3662 -26.4328 SMD 1071300 -14.341 -9.49516 -5.25171 0 0 -28.9348 PRESSURE: 1071300 -11179.1 267.635 424.603 267.635 -11900.8 -229.16 436.64 -236.366 -13102.8 GPRESSURE: 1071300 1004.93 27.4245 323.859 203.897 751.741 -30.645 434.336 -54.7884 -980.531 PRESSAVG: 1071300 665.525 36.6967 224.645 36.6967 508.806 -28.275 237.972 -37.4888 -1203.63 GPRESSAVG: 1071300 673.352 35.2461 235.334 41.6782 512.142 -33.7664 229.701 -34.2413 -1202.53 ENERGY: 1071300 6355.7817 12200.6124 5081.4873 230.3026 -113330.5011 1211.0446 3.5100 0.0000 35187.4209 -53060.3416 308.2903 -88247.7625 -52873.4444 309.5102 -12060.8845 258.7130 454618.9891 -9.7659 -5.6800 SMD 1071400 -15.2295 -10.1402 -5.02062 0 0 -109.561 PRESSURE: 1071400 -11662.5 -36.8216 51.0206 -36.8216 -12610.8 45.5148 63.4423 35.871 -13456.1 GPRESSURE: 1071400 588.768 -74.6773 21.0238 -135.468 350.949 -15.1526 -107.209 -230.364 -1219.68 PRESSAVG: 1071400 668.498 88.3278 130.295 88.3278 419.35 -80.1781 141.374 -89.5886 -1129.68 GPRESSAVG: 1071400 658.279 85.4883 128.826 85.7789 423.575 -77.6795 138.718 -91.4438 -1127.88 ENERGY: 1071400 6388.2352 12309.9714 5087.7759 249.3939 -112908.4851 861.9068 2.9487 0.0000 34924.0298 -53084.2233 305.9826 -88008.2531 -52902.0738 308.1920 -12576.4770 -93.3197 456120.3298 -13.9428 -15.3417 SMD 1071500 -15.4746 -9.77576 -5.03012 0 0 -106.61 PRESSURE: 1071500 -11181.9 -53.1463 605.479 -53.1463 -12579.2 -37.0708 626.518 -46.9368 -13012 GPRESSURE: 1071500 845.332 -42.3337 475.665 -120.156 315.055 -22.2817 466.767 -85.8399 -735.152 PRESSAVG: 1071500 677.731 -32.6671 279.69 -32.6671 510.455 -10.3458 295.963 -13.9965 -1195.1 GPRESSAVG: 1071500 664.677 -21.8562 276.636 -34.1539 510.384 -3.68982 298.595 -10.1811 -1195.73 ENERGY: 1071500 6471.4979 12270.3529 5032.5095 241.7251 -113471.4362 1201.6710 3.6950 0.0000 35197.1028 -53052.8820 308.3751 -88249.9848 -52874.2582 309.0481 -12257.7081 141.7449 455731.8054 -2.3062 -6.8895 SMD 1071600 -15.0632 -9.05076 -5.15385 0 0 -63.9714 PRESSURE: 1071600 -11602.4 254.675 292.791 254.675 -12135.9 -153.132 312.215 -166.569 -13276.4 GPRESSURE: 1071600 637.93 48.4808 40.7039 -0.980746 329.525 -147.175 167.114 -109.835 -1126.39 PRESSAVG: 1071600 703.428 6.944 217.514 6.944 452.46 22.1264 239.726 8.18096 -1185.22 GPRESSAVG: 1071600 710.721 -1.39077 218.588 12.7433 442.133 16.4134 234.292 13.4761 -1185.44 ENERGY: 1071600 6385.5426 12187.4071 5021.3616 235.8505 -112944.0178 922.3559 3.3122 0.0000 35085.2300 -53102.9578 307.3950 -88188.1879 -52919.4705 308.9424 -12338.2239 -52.9796 456750.5918 -9.7786 -10.8632 SMD 1071700 -14.5481 -9.25695 -5.48541 0 -0 50.8636 PRESSURE: 1071700 -11430.4 201.752 382.542 201.752 -12130 134.697 404.661 119.976 -13400.2 GPRESSURE: 1071700 669.631 13.8275 98.6293 -186.625 183.91 231.988 213.006 -11.4297 -1430.33 PRESSAVG: 1071700 654.476 14.3842 224.729 14.3842 440.48 36.4829 248.383 21.7437 -1137.89 GPRESSAVG: 1071700 663.489 26.0509 227.068 12.3368 438.737 44.9057 261.945 18.1965 -1137.35 ENERGY: 1071700 6303.5204 12221.2889 4989.3045 242.0336 -113270.8415 982.3270 4.5456 0.0000 35437.7385 -53090.0830 310.4834 -88527.8215 -52895.0872 309.0682 -12320.2157 -192.2619 456237.7945 -14.3104 -11.7084 SMD 1071800 -14.6944 -9.45711 -5.31167 0 0 -9.84207 PRESSURE: 1071800 -11332.5 299.734 58.2954 299.734 -11703.1 -15.5118 78.9162 -25.9298 -13328 GPRESSURE: 1071800 438.709 114.733 138.084 10.8064 381.538 16.2315 46.3769 -44.3893 -1528.92 PRESSAVG: 1071800 671.264 65.7359 179.499 65.7359 519.453 19.149 202.17 8.29392 -1197.73 GPRESSAVG: 1071800 662.375 56.424 190.531 71.275 516.642 24.4481 192.006 -10.2326 -1196.83 ENERGY: 1071800 6369.9679 12249.9845 5043.2557 245.5486 -113305.5648 1121.5401 3.4326 0.0000 35128.1274 -53143.7081 307.7708 -88271.8355 -52954.5537 309.1314 -12121.2076 -236.2247 456208.0165 -2.3373 -5.9377 SMD 1071900 -14.8587 -9.59936 -5.09964 0 0 -83.8473 PRESSURE: 1071900 -11462.1 51.1652 345.905 51.1652 -11171.7 -292.821 353.33 -297.683 -13252.3 GPRESSURE: 1071900 755.635 68.799 143.826 -144.41 744.703 -133.88 358.549 -151.061 -1169.52 PRESSAVG: 1071900 773.119 -26.559 149.426 -26.559 590.425 -78.6117 163.142 -84.9812 -1309.75 GPRESSAVG: 1071900 781.345 -28.6902 139.882 -23.1475 586.961 -94.5325 169.334 -69.0361 -1307.03 ENERGY: 1071900 6375.5951 12264.3327 4998.3205 238.7273 -113403.6713 1186.5473 2.8517 0.0000 35124.5579 -53212.7387 307.7395 -88337.2966 -53033.7533 308.4365 -11962.0627 110.2714 455070.1572 17.9315 20.4265 SMD 1072000 -15.0954 -9.64413 -5.11864 0 0 -77.595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1072000 -11401.6 29.4945 130.99 29.4945 -11153.6 -433.066 135.163 -435.574 -12670.6 GPRESSURE: 1072000 702.652 131.132 79.9777 15.6523 976.094 -191.603 181.743 -64.0288 -867.438 PRESSAVG: 1072000 650.932 -17.101 118.37 -17.101 475.844 -120.006 126.423 -125.759 -1234.95 GPRESSAVG: 1072000 649.578 -4.09896 111.528 -25.3902 489.967 -114.77 128.986 -128.164 -1238.42 TIMING: 1072000 CPU: 24471.1, 0.0228996/step Wall: 24471.1, 0.0228996/step, 31.3469 hours remaining, 176.097656 MB of memory 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 6373.5697 12131.3762 5023.0047 249.9377 -113418.1073 1455.2567 1.9143 0.0000 34949.0827 -53233.9652 306.2021 -88183.0480 -53050.7472 308.4949 -11741.9267 270.4358 455276.4986 -36.0580 -32.9572 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 -15.1225 -9.75965 -5.53268 0 -0 65.8953 PRESSURE: 1072100 -11779.3 -279.32 266.619 -279.32 -11887.4 -400.371 268.47 -410.311 -13301.3 GPRESSURE: 1072100 353.77 -166.316 275.995 -86.8912 151.939 -227.221 316.683 -440.657 -1189.61 PRESSAVG: 1072100 760.076 -39.1947 122.313 -39.1947 530.441 -44.2876 124.655 -51.6309 -1208.76 GPRESSAVG: 1072100 758.134 -47.953 122.039 -32.5686 532.577 -44.8561 118.106 -40.5118 -1214.37 ENERGY: 1072100 6401.0116 12302.2578 5053.1244 238.0388 -113438.7057 1194.8909 1.4662 0.0000 35079.4506 -53168.4654 307.3443 -88247.9160 -52984.6117 308.4756 -12322.6692 -227.9677 455456.7402 27.2527 25.4475 SMD 1072200 -15.2044 -9.43547 -5.63711 0 -0 101.826 PRESSURE: 1072200 -11491.1 -108.831 69.8809 -108.831 -12178.4 -79.1525 76.8057 -86.7411 -13794.5 GPRESSURE: 1072200 681.181 -88.7453 -32.6468 15.932 247.844 -186.071 2.34335 -257.926 -1524.91 PRESSAVG: 1072200 760.557 -97.9156 27.8634 -97.9156 529.187 -145.541 31.9586 -154.584 -1340.19 GPRESSAVG: 1072200 765.814 -90.1484 29.6598 -106.399 524.389 -141.731 8.51938 -164.311 -1333.25 ENERGY: 1072200 6387.3669 12261.6786 5041.1597 228.1422 -113155.4222 1014.8697 2.1379 0.0000 35015.7312 -53204.3359 306.7861 -88220.0671 -53022.9690 307.8708 -12488.0151 -198.6277 455121.3080 -16.8169 -14.3500 LDB: ============= START OF LOAD BALANCING ============== 24484.4 LDB: ============== END OF LOAD BALANCING =============== 24484.4 SMD 1072300 -15.207 -9.90747 -5.70117 0 -0 123.731 PRESSURE: 1072300 -11723.5 -273.304 348.106 -273.304 -11884.6 -112.768 356.959 -123.865 -13364.5 GPRESSURE: 1072300 560.486 -196.272 147.821 -163.242 474.667 -122.113 77.9404 -62.1139 -1303.04 PRESSAVG: 1072300 715.898 -42.7891 134.406 -42.7891 547.994 -97.0677 144.52 -107.555 -1285.28 GPRESSAVG: 1072300 710.957 -52.4311 132.942 -32.5881 563.277 -104.529 165.301 -100.23 -1288.75 ENERGY: 1072300 6440.0094 12199.3351 5007.5244 236.2275 -113545.3565 1371.9600 2.7903 0.0000 35166.4194 -53121.0904 308.1063 -88287.5098 -52936.3767 307.8663 -12324.1892 -89.2968 455087.6227 -7.1281 -4.8378 LDB: ============= START OF LOAD BALANCING ============== 24486.7 LDB: TIME 24486.7 LOAD: AVG 1.56589 MAX 1.63446 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28715 LDB: TIME 24486.7 LOAD: AVG 1.56589 MAX 1.63446 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28715 LDB: ============== END OF LOAD BALANCING =============== 24486.7 SMD 1072400 -15.1619 -9.89749 -5.29868 0 0 -16.4375 PRESSURE: 1072400 -11328.2 -215.478 265.923 -215.478 -11838.7 -177.805 270.573 -183.517 -13324.5 GPRESSURE: 1072400 1020.59 -158.824 118.999 -199.016 511.259 18.8574 65.9035 -64.8596 -1158.33 PRESSAVG: 1072400 691.779 -76.8303 163.437 -76.8303 494.03 -36.3171 170.596 -42.0393 -1181.76 GPRESSAVG: 1072400 674.706 -79.3812 167.295 -83.3099 487.741 -33.2886 169.575 -42.2205 -1185.06 ENERGY: 1072400 6379.3059 12258.7918 5010.6094 252.6991 -113315.2242 1190.3613 1.7018 0.0000 35108.7703 -53112.9846 307.6012 -88221.7549 -52927.7918 308.7951 -12163.8060 124.5037 455462.9654 1.3486 -7.5394 SMD 1072500 -15.1832 -10.1699 -5.20052 0 0 -50.886 PRESSURE: 1072500 -11471.1 -8.98787 257.615 -8.98787 -11943.1 -178.123 264.711 -182.41 -13725.4 GPRESSURE: 1072500 806.273 96.5736 32.6947 -56.316 388.979 -198.743 54.0778 -192.607 -1477.63 PRESSAVG: 1072500 785.193 -51.7168 66.9894 -51.7168 534.254 -63.6472 73.4925 -69.7576 -1258.59 GPRESSAVG: 1072500 803.139 -52.1741 69.4133 -52.0543 523.846 -63.9109 77.4537 -70.9987 -1256.3 ENERGY: 1072500 6439.8284 12246.4452 5004.2844 261.4134 -113218.6892 1024.5892 1.7940 0.0000 35152.9416 -53087.3930 307.9882 -88240.3346 -52903.0736 309.1995 -12379.8726 -94.1256 454625.3221 20.2871 23.5629 SMD 1072600 -15.3693 -9.70668 -5.38204 0 -0 11.8267 PRESSURE: 1072600 -11014.3 -61.3419 140.876 -61.3419 -12470.6 -391.624 151.592 -389.059 -13877.5 GPRESSURE: 1072600 553.206 40.4399 58.5324 -129.188 11.6925 -166.836 151.042 -137.884 -1803.95 PRESSAVG: 1072600 806.786 90.3411 -7.38453 90.3411 543.993 -58.3868 0.642993 -60.2968 -1312.24 GPRESSAVG: 1072600 800.842 97.2169 -1.37926 85.0455 540.515 -56.5508 9.41857 -73.6736 -1305.1 ENERGY: 1072600 6483.0044 12337.7723 5040.0865 237.0982 -113226.2238 820.6418 1.7795 0.0000 35167.5616 -53138.2795 308.1163 -88305.8411 -52957.1366 309.0132 -12454.1472 -413.0174 454335.4799 12.8448 12.0839 SMD 1072700 -15.4407 -10.0602 -5.58167 0 -0 80.8301 PRESSURE: 1072700 -11257.8 424.865 58.1111 424.865 -11864.8 -672.648 61.6965 -672.274 -13704.3 GPRESSURE: 1072700 742.512 257.757 58.3273 259.794 630.043 -210.429 95.4329 -147.866 -1545.25 PRESSAVG: 1072700 759.702 36.431 -3.48308 36.431 527.937 -163.383 1.83047 -162.521 -1207.04 GPRESSAVG: 1072700 754.321 28.8603 0.493565 36.2805 531.591 -169.513 -6.83677 -140.66 -1212.47 ENERGY: 1072700 6417.7640 12264.2502 5028.5923 249.4140 -113140.8261 1072.8986 1.4631 0.0000 34917.2412 -53189.2028 305.9232 -88106.4440 -52998.6675 308.6123 -12275.6527 -57.5647 455215.8879 26.8646 24.4801 SMD 1072800 -15.3792 -9.69164 -5.37167 0 -0 7.52801 PRESSURE: 1072800 -10936.6 252.858 -62.5744 252.858 -11540.3 -186.715 -61.1253 -200.99 -13503.2 GPRESSURE: 1072800 1161.9 209.86 109.365 292.586 886.722 -52.3423 -83.8215 79.71 -1203.48 PRESSAVG: 1072800 760.713 68.4847 -1.08934 68.4847 541.788 -158.954 3.30752 -164.14 -1298.41 GPRESSAVG: 1072800 774.02 62.0916 -13.8039 69.2715 546.084 -144.482 3.3214 -179.986 -1299.94 ENERGY: 1072800 6389.2345 12301.2753 5032.0881 276.4328 -114121.4559 1599.0092 2.2127 0.0000 35334.2991 -53186.9041 309.5772 -88521.2032 -52996.9881 308.9429 -11993.3534 281.7128 453918.1447 1.3647 6.7222 SMD 1072900 -15.2128 -9.83466 -5.31905 0 0 -11.0993 PRESSURE: 1072900 -11310.3 -230.258 -211.695 -230.258 -11946.7 71.3874 -212.935 57.1549 -13113.4 GPRESSURE: 1072900 858.469 -153.282 -107.385 -207.656 457.076 170.341 -191.231 35.5569 -1128.59 PRESSAVG: 1072900 712.659 -35.316 -6.60811 -35.316 466.8 -45.1368 -6.55254 -61.801 -1203.14 GPRESSAVG: 1072900 713.808 -15.47 -4.09905 -29.5648 466.993 -58.8749 -0.919194 -55.2336 -1203.71 ENERGY: 1072900 6466.8134 12220.3118 5018.7206 245.5665 -113600.5922 1321.3304 3.1368 0.0000 35216.5110 -53108.2016 308.5452 -88324.7126 -52929.5989 309.5693 -12123.4570 62.3196 454540.5352 -7.8935 -7.6346 SMD 1073000 -14.8848 -9.75587 -5.0728 0 0 -96.9919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1073000 -11568.2 -122.86 -88.9792 -122.86 -11931.4 21.8371 -82.3273 9.51135 -13690.3 GPRESSURE: 1073000 648.26 -229.262 163.481 -116.304 483.979 -87.8111 -55.9884 -63.0583 -1532.76 PRESSAVG: 1073000 801.424 30.1885 -8.87031 30.1885 541.588 -38.2724 -5.28827 -52.3052 -1290.6 GPRESSAVG: 1073000 793.892 22.668 -12.2729 30.8684 544.423 -39.1904 -2.27205 -51.0796 -1282.81 TIMING: 1073000 CPU: 24494, 0.0228816/step Wall: 24494, 0.0228816/step, 31.316 hours remaining, 176.097656 MB of memory 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 6368.0093 12191.8550 5039.6025 236.2207 -113331.6295 1133.3083 2.4306 0.0000 35162.1873 -53198.0157 308.0692 -88360.2030 -53015.3740 309.8382 -12396.6320 -133.5076 455839.3990 17.4717 18.5001 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 -14.9332 -9.72242 -4.9141 0 0 -152.473 PRESSURE: 1073100 -11908.6 150.293 -192.619 150.293 -11349.5 -366.289 -188.367 -378.645 -13644.9 GPRESSURE: 1073100 436.023 -24.1635 3.50053 66.9371 856.183 -339.542 123.434 -249.118 -1536.91 PRESSAVG: 1073100 701.639 -6.43234 20.4802 -6.43234 539.105 -94.0768 28.2284 -106.085 -1300.67 GPRESSAVG: 1073100 709.032 -6.32892 22.8208 -14.3776 536.269 -98.4351 25.5886 -101.847 -1304.04 ENERGY: 1073100 6373.9664 12245.4542 5054.1616 244.3195 -113509.8893 1208.3351 2.4509 0.0000 35284.9047 -53096.2970 309.1444 -88381.2017 -52910.2965 308.6464 -12301.0236 -81.5677 455158.0535 -19.9740 -19.5807 SMD 1073200 -15.0321 -9.62347 -4.95728 0 0 -137.819 PRESSURE: 1073200 -12053.2 205.322 -241.134 205.322 -11933.1 -97.7608 -247.626 -101.261 -13887.5 GPRESSURE: 1073200 414.426 180.442 -59.4672 236.353 289.439 20.2206 -92.963 -20.6388 -1546.55 PRESSAVG: 1073200 720.281 -4.38157 64.3728 -4.38157 590.941 -41.9404 63.1301 -46.4161 -1280.44 GPRESSAVG: 1073200 716.864 -9.97545 66.8949 0.979747 590.546 -29.3517 55.4194 -54.7644 -1278.89 ENERGY: 1073200 6407.0553 12362.4129 5051.9020 251.5780 -113433.0092 1203.7282 4.3608 0.0000 35118.0682 -53033.9039 307.6827 -88151.9721 -52848.7800 309.8262 -12624.5893 -280.8939 454905.6300 10.2616 9.5068 SMD 1073300 -14.1356 -9.70548 -5.42135 0 -0 23.0496 PRESSURE: 1073300 -11947 343.117 -288.11 343.117 -12462.6 -26.5985 -288.93 -26.6145 -13790.5 GPRESSURE: 1073300 652.171 3.56173 -187.086 56.6936 335.213 -9.16015 -126.558 -159.02 -1457.09 PRESSAVG: 1073300 599.582 99.2598 10.0053 99.2598 670.687 22.5577 5.90806 19.7329 -1248.96 GPRESSAVG: 1073300 607.442 98.1769 8.35822 94.6453 669.014 11.9673 8.47618 24.3274 -1250.41 ENERGY: 1073300 6449.6254 12265.7517 5093.6657 248.5406 -113609.8001 1146.0822 2.6938 0.0000 35357.4355 -53046.0051 309.7799 -88403.4406 -52862.4092 309.2135 -12733.3968 -156.5697 454191.7529 7.1041 8.6817 SMD 1073400 -13.9528 -9.56886 -5.40853 0 -0 18.2473 PRESSURE: 1073400 -11648.4 -45.977 38.2916 -45.977 -11765.7 336.331 37.3616 337.932 -13858.9 GPRESSURE: 1073400 500.482 -13.6345 62.6558 104.061 646.579 63.2546 152.48 246.068 -1419.78 PRESSAVG: 1073400 650.197 -30.0069 125.499 -30.0069 626.07 -18.5763 126.211 -21.19 -1236.37 GPRESSAVG: 1073400 644.867 -18.6216 128.094 -31.4232 623.79 -20.5437 108.786 -31.4566 -1243.6 ENERGY: 1073400 6451.2362 12250.5533 5074.9387 256.2495 -113205.3485 1066.3113 1.8165 0.0000 34898.4821 -53205.7609 305.7588 -88104.2429 -53021.0076 308.4012 -12424.3372 -90.9052 455642.2446 13.2995 8.3528 SMD 1073500 -14.2599 -9.99109 -5.3939 0 -0 12.8184 PRESSURE: 1073500 -11453.5 24.982 -269.757 24.982 -11456.8 17.6313 -270.427 22.3692 -13862.5 GPRESSURE: 1073500 854.536 64.9859 -50.8074 8.76948 767.481 5.54399 -187.178 11.8102 -1471.09 PRESSAVG: 1073500 594.021 -75.6032 91.6743 -75.6032 665.741 -110.36 90.9275 -106.164 -1268.01 GPRESSAVG: 1073500 587.021 -82.204 93.2683 -65.4045 671.456 -106.338 102.666 -98.0631 -1265.69 ENERGY: 1073500 6430.3034 12215.7204 5051.2959 239.1408 -113629.2508 1278.9857 1.2340 0.0000 35200.6675 -53211.9031 308.4064 -88412.5706 -53026.4229 307.7901 -12257.6136 50.3100 454947.3575 -2.7495 -2.4053 SMD 1073600 -14.5674 -9.51013 -5.05789 0 0 -104.257 PRESSURE: 1073600 -11196.3 -130.528 -45.6201 -130.528 -11235.2 91.449 -43.8462 93.9401 -13423.5 GPRESSURE: 1073600 1050.1 -83.4818 -90.2511 -32.0643 969.626 55.0828 -101.043 -23.3316 -1099.15 PRESSAVG: 1073600 751.536 -101.716 112.679 -101.716 592.165 10.1511 113.943 12.9415 -1274.22 GPRESSAVG: 1073600 755.069 -103.934 99.2212 -105.257 584.622 23.5035 115.67 8.59682 -1267.52 ENERGY: 1073600 6394.8157 12354.8574 5120.1023 251.1434 -113791.2682 1323.7449 1.5635 0.0000 35227.7832 -53117.2579 308.6439 -88345.0411 -52935.5439 309.7718 -11951.6582 306.8580 453762.1625 23.1592 24.0582 SMD 1073700 -15.1774 -10.4667 -5.25502 0 0 -36.1213 PRESSURE: 1073700 -11309.2 -181.36 74.8144 -181.36 -11817 8.76425 83.927 16.231 -13047.2 GPRESSURE: 1073700 832.825 -27.1066 62.7425 -112.895 676.91 45.8716 -2.71086 -107.329 -865.602 PRESSAVG: 1073700 708.743 -127.536 120.658 -127.536 637.615 9.14178 125.787 12.6153 -1340.45 GPRESSAVG: 1073700 715.371 -113.902 129.405 -129.919 642.283 5.64436 126.72 6.62143 -1342.78 ENERGY: 1073700 6356.5249 12250.4163 5071.0878 247.7386 -113641.8821 1277.2331 2.5383 0.0000 35430.6713 -53005.6718 310.4215 -88436.3430 -52824.0677 309.5394 -12057.8229 214.7109 454715.5566 1.9686 4.9572 SMD 1073800 -15.1976 -10.0748 -5.19145 0 0 -58.5551 PRESSURE: 1073800 -11599 -40.2253 129.873 -40.2253 -11788.3 -315.521 143.593 -304.753 -13801.2 GPRESSURE: 1073800 425.114 -155.064 -171.052 -159.123 513.987 -79.6425 99.7751 106.251 -1510.1 PRESSAVG: 1073800 671.709 -81.1524 21.0151 -81.1524 634.406 -81.1776 32.0506 -72.082 -1275.25 GPRESSAVG: 1073800 663.187 -87.3243 6.99076 -77.7847 633.897 -82.7464 37.5186 -70.5746 -1274.52 ENERGY: 1073800 6497.9816 12298.1194 5055.7418 245.0982 -113386.6808 1030.4226 3.1201 0.0000 35288.7122 -52967.4848 309.1777 -88256.1971 -52784.4708 309.6906 -12396.1787 -190.3346 454923.0779 10.2881 7.5223 SMD 1073900 -15.0397 -9.61745 -4.93337 0 0 -148.558 PRESSURE: 1073900 -11289.3 212.339 462.203 212.339 -11900 -217.081 475.271 -213.18 -13828.7 GPRESSURE: 1073900 1020.21 118.997 309.81 62.0724 431.875 162.203 363.675 72.1598 -1475.84 PRESSAVG: 1073900 523.942 -160.729 78.8304 -160.729 628.405 -73.133 92.1628 -67.8314 -1218.16 GPRESSAVG: 1073900 527.528 -157.488 90.3536 -164.531 629.579 -82.3842 89.9518 -57.178 -1222.03 ENERGY: 1073900 6379.2822 12256.5878 5046.3189 261.2603 -113416.6714 1150.4129 2.3668 0.0000 35248.8704 -53071.5720 308.8287 -88320.4424 -52883.6006 310.1126 -12339.3360 -7.9170 454651.1870 -21.9370 -21.6419 SMD 1074000 -15.4294 -10.2548 -5.1688 0 0 -67.118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1074000 -11698.6 284.885 215.739 284.885 -11565 196.279 231.707 201.927 -13335.2 GPRESSURE: 1074000 561.297 -43.7483 56.3408 68.7335 751.525 207.434 278.518 142.275 -1005.7 PRESSAVG: 1074000 594.931 -83.1541 237.644 -83.1541 700.365 -75.7366 252.962 -71.0175 -1276.15 GPRESSAVG: 1074000 593.925 -99.175 245.124 -85.0004 698.749 -64.3961 248.629 -84.3729 -1269.91 TIMING: 1074000 CPU: 24516.8, 0.0228304/step Wall: 24516.8, 0.0228304/step, 31.2397 hours remaining, 176.097656 MB of memory 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 6456.5493 12210.2129 5054.2832 248.8611 -113367.7441 1026.4930 2.7162 0.0000 35301.7841 -53066.8443 309.2923 -88368.6285 -52873.8720 308.8338 -12199.6010 102.3733 453618.6321 6.3828 7.5874 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 -14.8916 -9.5887 -5.664 0 -0 104.566 PRESSURE: 1074100 -11912.7 -145.556 257.921 -145.556 -12293.2 424.844 276.707 427.357 -13845.8 GPRESSURE: 1074100 213.322 -49.3315 246.346 -131.256 288.466 314.698 172.011 302.837 -1577.09 PRESSAVG: 1074100 549.385 -19.8898 239.763 -19.8898 685.469 20.8899 259.438 24.3206 -1247.8 GPRESSAVG: 1074100 546.203 -14.9002 233.56 -17.5918 676.004 15.4751 258.931 29.2008 -1249.63 ENERGY: 1074100 6389.1813 12233.4336 5108.7020 225.4694 -113268.1117 879.9878 4.4542 0.0000 35316.5135 -53110.3699 309.4213 -88426.8833 -52920.4333 308.7081 -12683.8920 -358.4329 454719.4553 -4.3141 -9.1412 SMD 1074200 -14.8413 -9.189 -5.48347 0 -0 41.5047 PRESSURE: 1074200 -11197.2 -148.742 235.446 -148.742 -10787.1 -32.0814 252.596 -36.9582 -13154.3 GPRESSURE: 1074200 1140.6 -95.656 172.893 -289.62 1258.29 -37.7892 356.771 -47.8622 -832.911 PRESSAVG: 1074200 572.559 -60.6903 162.474 -60.6903 729.291 67.5181 180.138 66.8373 -1227.95 GPRESSAVG: 1074200 577.366 -56.9394 153.249 -58.6757 730.795 79.4947 180.862 64.2769 -1231.09 ENERGY: 1074200 6463.8830 12194.5366 5040.0268 260.9508 -113884.8509 1539.7368 2.6586 0.0000 35248.5292 -53134.5291 308.8257 -88383.0583 -52952.8259 309.6924 -11712.8801 521.9942 453026.9677 24.6344 25.6912 SMD 1074300 -14.2144 -9.61953 -4.75977 0 0 -210.252 PRESSURE: 1074300 -11568.3 -306.107 335.638 -306.107 -11609.4 326.122 353.447 318.151 -13836.7 GPRESSURE: 1074300 331.871 -447.436 148.664 -32.2084 545.514 282.876 186.018 168.894 -1827.58 PRESSAVG: 1074300 602.584 -72.2334 239.45 -72.2334 828.132 35.622 259.555 28.711 -1441.68 GPRESSAVG: 1074300 604.68 -65.7466 240.575 -83.1165 828.234 8.54075 258.36 35.8567 -1437.63 ENERGY: 1074300 6389.6014 12261.9991 5032.1463 237.2416 -113312.1361 977.4213 2.5132 0.0000 35229.6953 -53181.5179 308.6607 -88411.2132 -52989.4028 308.8307 -12338.1078 -316.7304 454674.1520 -3.6537 -1.5708 SMD 1074400 -14.0096 -9.57189 -4.21736 0 0 -399.033 PRESSURE: 1074400 -12053.1 -163.26 330.125 -163.26 -11360.4 -121.482 350.471 -122.584 -14079.2 GPRESSURE: 1074400 84.4849 39.8797 132.955 -115.592 868.042 -24.6382 336.714 162.557 -1643.9 PRESSAVG: 1074400 529.253 -200.683 179.468 -200.683 727.775 57.1994 197.707 53.2484 -1283.29 GPRESSAVG: 1074400 529.398 -201.283 186.267 -181.543 731.541 62.76 200.213 58.1968 -1280.56 ENERGY: 1074400 6533.9266 12210.6741 5044.0473 239.5189 -113707.2232 1356.4361 2.5912 0.0000 35088.0955 -53231.9336 307.4201 -88320.0291 -53054.3046 308.8575 -12497.5663 -230.4571 453674.7581 -8.7536 -6.5387 SMD 1074500 -14.053 -9.7248 -4.56137 0 0 -279.87 PRESSURE: 1074500 -11887.2 -168.691 219.246 -168.691 -11411.8 -173.269 237.78 -168.973 -14146.8 GPRESSURE: 1074500 339.786 -102.659 114.808 -192.258 479.538 28.5085 374.514 26.4782 -1639.37 PRESSAVG: 1074500 678.837 -201.078 211.578 -201.078 783.746 89.6226 230.385 92.5272 -1420.17 GPRESSAVG: 1074500 674.438 -195.088 215.463 -213.501 780.34 96.6233 237.139 79.9368 -1413.49 ENERGY: 1074500 6350.3103 12260.7407 5026.4772 233.0684 -113424.3166 1048.5577 2.9541 0.0000 35327.0607 -53175.1474 309.5137 -88502.2081 -52982.6599 309.5366 -12481.9394 -273.3488 454257.6663 14.1379 13.7612 SMD 1074600 -14.7819 -9.18079 -5.41731 0 -0 17.1286 PRESSURE: 1074600 -12094.4 9.74543 365.218 9.74543 -11041.3 364.308 373.708 372.804 -13913.1 GPRESSURE: 1074600 286.313 58.7365 410.972 123.515 855.502 247.819 378.459 21.0937 -1522.89 PRESSAVG: 1074600 518.566 -13.1537 284.09 -13.1537 765.264 50.9172 297.34 59.27 -1319.39 GPRESSAVG: 1074600 529.902 -34.0357 282.883 -6.48881 764.397 45.7 290.706 64.5874 -1320.27 ENERGY: 1074600 6291.0669 12104.2048 5014.5361 263.4415 -113261.6473 995.3563 2.5122 0.0000 35418.3817 -53172.1478 310.3138 -88590.5295 -52981.9077 308.8599 -12349.6170 -127.0246 453872.4892 -11.8527 -8.6579 SMD 1074700 -14.8027 -9.23451 -6.26772 0 -0 312.212 PRESSURE: 1074700 -11541.7 -683.931 368.626 -683.931 -11564.5 323.243 373.995 343.298 -13597 GPRESSURE: 1074700 917.038 -444.203 233.96 -331.767 801.005 220.238 234.236 365.66 -1073.78 PRESSAVG: 1074700 525.749 -82.4551 247.734 -82.4551 600.163 140.111 253.257 155.346 -1190.8 GPRESSAVG: 1074700 517.657 -82.7372 244.72 -87.4681 608.492 144.013 250.953 142.982 -1195.47 ENERGY: 1074700 6414.7799 12194.9983 5096.6309 229.0110 -113531.1599 1158.6087 3.7918 0.0000 35194.5554 -53238.7839 308.3528 -88433.3393 -53051.2492 309.1383 -12234.4216 214.7552 454123.7467 -21.6285 -23.1085 SMD 1074800 -14.5961 -9.68999 -5.82023 0 -0 156.408 PRESSURE: 1074800 -11944.3 -617.448 74.7017 -617.448 -11690.3 317.423 85.3118 335.445 -13906.7 GPRESSURE: 1074800 470.148 -378.486 -22.5699 -403.451 573.261 205.621 -71.5976 163.3 -1294.53 PRESSAVG: 1074800 690.906 -109.897 162.866 -109.897 607.173 89.7364 171.39 107.091 -1187.54 GPRESSAVG: 1074800 686.628 -108.861 157.219 -105.601 609.485 100.403 167.481 116.292 -1190.85 ENERGY: 1074800 6515.6359 12421.4425 5024.3791 240.1239 -113664.2587 1154.4700 4.1389 0.0000 35151.9915 -53152.0770 307.9799 -88304.0684 -52973.2085 308.9574 -12513.7682 -83.7064 453632.8415 36.8452 35.0891 SMD 1074900 -14.7305 -9.917 -4.99604 0 0 -130.258 PRESSURE: 1074900 -11442.2 -148.246 273.737 -148.246 -11097.5 330.044 287.679 351.766 -13843.3 GPRESSURE: 1074900 508.93 17.4281 62.6181 -185.969 891.021 66.0646 307.424 161.537 -1324.45 PRESSAVG: 1074900 591.897 -89.4373 124.189 -89.4373 805.736 48.8401 134.119 65.4602 -1352.45 GPRESSAVG: 1074900 585.777 -84.9482 117.94 -91.9857 801.71 49.8395 142.539 60.618 -1359.03 ENERGY: 1074900 6413.0951 12442.1298 5038.4647 221.1883 -113671.7916 1099.8832 2.9850 0.0000 35312.7743 -53141.2712 309.3886 -88454.0455 -52951.0721 309.2827 -12127.6756 25.1662 453405.1927 15.0620 9.4866 SMD 1075000 -15.1174 -10.1901 -4.60088 0 0 -267.884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1075000 -11796.5 -187.698 49.2703 -187.698 -11591.2 551.535 65.0833 589.28 -13732.9 GPRESSURE: 1075000 362.566 -67.5554 80.22 44.5772 514.174 351.511 94.8609 414.878 -1481.05 PRESSAVG: 1075000 628.231 -115.794 87.6783 -115.794 779.369 132.3 103.148 165.867 -1366.34 GPRESSAVG: 1075000 635.724 -118.246 98.9881 -115.343 781.843 107.848 94.691 161.878 -1362.86 TIMING: 1075000 CPU: 24539.7, 0.022844/step Wall: 24539.7, 0.022844/step, 31.2518 hours remaining, 176.097656 MB of memory 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 6483.9177 12227.9454 5032.8639 243.5513 -113710.1494 1130.9011 4.5071 0.0000 35549.8076 -53036.6553 311.4653 -88586.4629 -52845.3338 310.0886 -12373.5499 -201.4384 454373.5665 13.7533 18.2352 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 -15.2296 -10.5444 -4.97326 0 0 -138.866 PRESSURE: 1075100 -11680.7 -360.802 275.643 -360.802 -11864.6 194.149 295.712 217.778 -13091.9 GPRESSURE: 1075100 497.892 57.1978 232.759 -111.44 482.023 84.8715 303.24 17.8816 -1139.09 PRESSAVG: 1075100 603.311 -86.4166 187.265 -86.4166 747.431 135.854 205.362 165.699 -1281.6 GPRESSAVG: 1075100 609.298 -74.4343 186.291 -79.495 738.469 153.657 203.92 175.714 -1280.65 ENERGY: 1075100 6415.9487 12273.1964 4999.9246 230.2701 -113210.8834 1028.3265 4.0012 0.0000 35188.4665 -53070.7494 308.2995 -88259.2159 -52881.6251 309.5582 -12212.3995 -53.0582 454273.6538 23.0482 22.3726 SMD 1075200 -15.1748 -10.2521 -5.29639 0 0 -26.9613 PRESSURE: 1075200 -11143 1.28988 -25.5717 1.28988 -11616.2 283.158 -12.6077 294.175 -13641.1 GPRESSURE: 1075200 1031.2 130.499 140.669 138.162 898.84 145.712 5.74922 19.7158 -1281.4 PRESSAVG: 1075200 660.011 -76.1762 93.6507 -76.1762 750.277 139.755 109.133 156.475 -1345.52 GPRESSAVG: 1075200 658.432 -87.0159 101.467 -75.7567 753.256 133.862 116.597 164.073 -1344.22 ENERGY: 1075200 6445.0704 12359.4190 5062.8119 238.5419 -113390.0131 1182.1302 2.3984 0.0000 35074.8557 -53024.7856 307.3041 -88099.6413 -52839.0249 309.1501 -12133.4599 216.2148 453410.1869 21.5898 22.4903 SMD 1075300 -14.7203 -9.83363 -5.6968 0 -0 111.791 PRESSURE: 1075300 -11221.4 -93.2755 78.4588 -93.2755 -11591 307.613 82.8306 321.927 -13642 GPRESSURE: 1075300 652.975 -58.4035 354.052 -78.2403 783.484 257.59 246.434 302.235 -1312.59 PRESSAVG: 1075300 693.898 -3.50527 173.342 -3.50527 556.048 253.634 184.184 267.135 -1349.14 GPRESSAVG: 1075300 678.295 1.55957 175.234 -25.5772 564.017 260.784 182.801 250.764 -1346.08 ENERGY: 1075300 6437.4695 12280.3029 5023.4630 242.3710 -113454.5030 1137.6035 2.5414 0.0000 35371.2206 -52959.5311 309.9006 -88330.7517 -52772.8689 308.6257 -12151.4719 41.2887 454181.2682 -33.0652 -34.5891 SMD 1075400 -14.3798 -9.78814 -5.6934 0 -0 110.263 PRESSURE: 1075400 -11520.8 350.03 236.203 350.03 -11724.8 155.141 235.974 157.992 -14247 GPRESSURE: 1075400 491.482 119.108 233.303 170.114 347.794 145.945 170.733 117.056 -1737.38 PRESSAVG: 1075400 700.818 30.1435 140.664 30.1435 784.965 201.49 142.36 211.442 -1406.58 GPRESSAVG: 1075400 700.831 30.087 136.581 39.4071 778.078 194.296 150.188 217.069 -1405.19 ENERGY: 1075400 6405.3508 12198.4163 5077.5641 257.9570 -113512.3082 1101.1958 1.4481 0.0000 35416.0062 -53054.3699 310.2930 -88470.3761 -52871.0810 309.4577 -12497.5360 -299.3694 454392.3350 26.4011 24.5741 SMD 1075500 -14.7245 -9.64954 -5.41355 0 -0 12.6966 PRESSURE: 1075500 -11453.4 -43.7417 -103.076 -43.7417 -11547.8 -21.5129 -100.387 -8.38963 -13329.5 GPRESSURE: 1075500 544.974 21.3281 94.0536 -64.9037 497.768 -28.0431 -70.0409 -60.8587 -1059.55 PRESSAVG: 1075500 595.35 70.5197 173.787 70.5197 789.412 94.4812 176.281 106.087 -1371.27 GPRESSAVG: 1075500 604.185 62.7095 167.639 74.6605 794.247 100.555 175.865 103.696 -1375.91 ENERGY: 1075500 6480.5839 12432.2226 5026.7193 247.1668 -113464.6742 1107.4863 1.2836 0.0000 35102.8257 -53066.3860 307.5491 -88169.2117 -52880.2736 309.2328 -12110.2558 -5.6034 454340.9929 4.4957 7.5080 SMD 1075600 -14.7198 -9.84101 -5.03408 0 0 -119.475 PRESSURE: 1075600 -11271.3 -118.083 -205.989 -118.083 -11188.8 149.902 -195.499 165.337 -13736.2 GPRESSURE: 1075600 986.418 9.0603 54.9847 -113.285 1055.98 166.276 12.3344 189.252 -1209.03 PRESSAVG: 1075600 686.869 -34.5283 143.886 -34.5283 700.489 119.842 147.973 132.986 -1351.15 GPRESSAVG: 1075600 690.174 -29.8535 147.359 -34.2803 707.17 116.768 145.782 133.409 -1357.47 ENERGY: 1075600 6416.8825 12224.5075 5068.2347 253.6834 -113735.5339 1399.3081 2.7207 0.0000 35418.8831 -52951.3141 310.3182 -88370.1972 -52766.2873 309.5113 -12065.4283 277.7882 454057.8234 12.0677 13.2899 SMD 1075700 -14.87 -10.0122 -4.91692 0 0 -160.523 PRESSURE: 1075700 -11575.8 364.865 23.38 364.865 -11094.1 49.1946 26.2097 64.0298 -14163.1 GPRESSURE: 1075700 483.722 279.514 -92.625 242.985 796.05 127.497 -59.0456 173.125 -1829.29 PRESSAVG: 1075700 586.41 65.5633 225.573 65.5633 823.256 106.462 228.753 121.444 -1394.68 GPRESSAVG: 1075700 576.609 64.8814 226.253 69.9952 819.658 106.694 213.103 117.604 -1393.46 ENERGY: 1075700 6421.5509 12346.8048 5080.3639 249.6173 -113298.5303 1114.6642 1.7691 0.0000 35267.3893 -52816.3707 308.9909 -88083.7600 -52632.1738 309.6833 -12277.6935 -183.1730 454630.1746 4.9951 0.9366 SMD 1075800 -14.8315 -9.88647 -5.2766 0 0 -35.9192 PRESSURE: 1075800 -12002.8 297.711 463.746 297.711 -11009.1 -67.891 462.38 -46.1571 -14177.5 GPRESSURE: 1075800 390.231 30.0058 262.452 69.7666 876.985 -185.685 429.986 106.148 -1904.07 PRESSAVG: 1075800 618.982 74.4483 270.97 74.4483 881.793 -32.8015 268.164 -14.0023 -1488.5 GPRESSAVG: 1075800 623.875 81.3877 262.84 66.8704 881.031 -33.2366 283.427 -11.1368 -1484.68 ENERGY: 1075800 6488.4623 12239.3755 5083.8437 246.9855 -113302.3480 1121.6872 2.2175 0.0000 35350.9677 -52768.8087 309.7232 -88119.7763 -52574.6624 309.8431 -12396.4728 -212.2833 454739.6186 4.0929 6.7434 SMD 1075900 -14.7292 -9.98496 -5.33853 0 0 -14.7552 PRESSURE: 1075900 -11753.1 332.668 327.538 332.668 -11452 288.404 332.938 306.253 -13796.6 GPRESSURE: 1075900 360.963 86.6936 306.55 95.2603 559.83 177.517 240.333 177.113 -1757.05 PRESSAVG: 1075900 679.738 20.7636 190.432 20.7636 769.034 120.612 191.892 140.473 -1458.21 GPRESSAVG: 1075900 680.845 14.9414 198.006 23.4099 773.398 120.048 182.164 137.217 -1463.51 ENERGY: 1075900 6447.6668 12266.8389 5091.9479 237.4302 -113152.8787 1040.1523 2.5625 0.0000 35244.0323 -52822.2478 308.7863 -88066.2801 -52630.8110 310.2760 -12333.9238 -278.7525 455711.2825 -3.1464 -3.0887 SMD 1076000 -14.7397 -10.2053 -5.28957 0 0 -32.1096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 1076000 -11278.9 143.824 203.789 143.824 -10758.4 513.178 210.776 517.941 -13212.8 GPRESSURE: 1076000 1170.12 -49.5395 181.662 22.304 1331.74 227.287 85.3085 381.867 -999.843 PRESSAVG: 1076000 693.483 -74.052 228.675 -74.052 759.861 129.918 236.274 138.487 -1456.4 GPRESSAVG: 1076000 696.955 -71.8153 227.808 -76.3969 745.681 129.257 249.326 137.617 -1447.28 TIMING: 1076000 CPU: 24562.6, 0.0229396/step Wall: 24562.6, 0.0229396/step, 31.3763 hours remaining, 176.097656 MB of memory 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 6405.5081 12267.7540 5065.2592 244.8750 -113686.4054 1504.8775 1.1087 0.0000 35442.1136 -52754.9092 310.5218 -88197.0229 -52565.4755 310.3818 -11750.0611 500.6718 454467.9263 -1.0185 -1.5491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1076000 SMD 1076100 -14.815 -10.0946 -5.20674 0 0 -61.2307 PRESSURE: 1076100 -11813.9 65.7752 380.006 65.7752 -11659.7 493.028 383.975 510.648 -14333.3 GPRESSURE: 1076100 460.419 -162.373 322.115 -233.845 684.828 405.046 273.963 253.867 -1767.53 PRESSAVG: 1076100 686.22 -17.2439 181.703 -17.2439 800.556 153.076 185.917 164.248 -1418.15 GPRESSAVG: 1076100 682.989 -12.9666 190.339 -15.1825 806.361 158.207 177.995 159.797 -1415 ENERGY: 1076100 6431.4498 12396.9148 5095.9871 257.9607 -113225.3157 1030.0291 1.1951 0.0000 35267.5536 -52744.2255 308.9924 -88011.7791 -52557.3238 310.6038 -12602.2992 -207.4271 455377.9470 22.8754 24.7831 SMD 1076200 -14.4722 -10.1052 -5.17383 0 0 -73.0132 PRESSURE: 1076200 -11446 -433.43 257.143 -433.43 -11708.6 35.2277 256.3 60.7307 -13992 GPRESSURE: 1076200 786.457 -421.918 210.81 -395.674 858.344 -191.121 22.9364 -199.24 -1246.97 PRESSAVG: 1076200 588.954 -72.4543 218.314 -72.4543 874.255 24.7833 219.566 43.9883 -1497.64 GPRESSAVG: 1076200 580.966 -74.9598 202.621 -68.8067 870.977 20.1697 218.024 53.0154 -1499.53 ENERGY: 1076200 6426.9579 12094.1609 5090.1286 239.6645 -113815.8591 1432.5212 1.8117 0.0000 35744.6893 -52785.9250 313.1727 -88530.6143 -52594.4191 310.7169 -12382.1741 132.6117 454214.5690 -11.4767 -15.8636 LDB: ============= START OF LOAD BALANCING ============== 24575.8 LDB: ============== END OF LOAD BALANCING =============== 24575.8 SMD 1076300 -14.4096 -9.5086 -5.31668 0 0 -23.7339 PRESSURE: 1076300 -11615 127.295 261.712 127.295 -11401.4 174.453 260.531 197.163 -13951.7 GPRESSURE: 1076300 604.54 334.186 244.237 54.8158 612.247 77.948 167.106 122.812 -1616.45 PRESSAVG: 1076300 580.545 -67.4477 164.785 -67.4477 869.077 122.864 164.595 147.998 -1357.54 GPRESSAVG: 1076300 587.197 -68.0359 172.21 -70.2425 857.622 128.217 162.619 150.682 -1359.23 ENERGY: 1076300 6491.2777 12331.5881 5072.4864 266.6032 -113400.5294 1236.9960 1.3710 0.0000 35193.1736 -52807.0333 308.3407 -88000.2069 -52628.0184 310.6362 -12322.7184 -133.2205 455581.9700 30.6952 28.5298 LDB: ============= START OF LOAD BALANCING ============== 24578.1 LDB: TIME 24578.1 LOAD: AVG 1.56459 MAX 1.62696 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28657 LDB: TIME 24578.1 LOAD: AVG 1.56459 MAX 1.62696 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28657 LDB: ============== END OF LOAD BALANCING =============== 24578.1 SMD 1076400 -14.3558 -9.24789 -5.90219 0 -0 179.32 PRESSURE: 1076400 -12051.2 43.4577 -175.838 43.4577 -11323.2 172.338 -181.153 194.652 -13931.2 GPRESSURE: 1076400 218.248 93.0285 20.0486 -138.748 803.281 58.3756 24.076 120.657 -1605.65 PRESSAVG: 1076400 625.374 -161.612 162.283 -161.612 766.129 179.985 155.382 202.589 -1402.06 GPRESSAVG: 1076400 628.828 -163.101 162.365 -160.503 783.229 175.507 162.637 201.959 -1406.75 ENERGY: 1076400 6375.5034 12409.7375 5043.2215 257.4370 -113372.6814 1054.9571 1.4536 0.0000 35483.5967 -52746.7746 310.8852 -88230.3713 -52556.1993 310.8340 -12435.2043 -194.7061 456028.3639 -3.5204 1.7679 SMD 1076500 -14.7121 -9.34 -5.90059 0 -0 178.419 PRESSURE: 1076500 -11385.3 -93.8958 74.7639 -93.8958 -10971.7 514.044 67.7469 537.153 -13814.6 GPRESSURE: 1076500 1163.65 -140.005 76.0742 53.0844 1060.11 586.852 179.002 505.001 -1302.52 PRESSAVG: 1076500 527.971 -37.8435 125.988 -37.8435 797.263 189.274 119.664 212.151 -1409.7 GPRESSAVG: 1076500 528.308 -47.6186 127.83 -34.1312 794.165 198.553 112.633 208.034 -1409.17 ENERGY: 1076500 6550.0290 12237.6750 5076.3127 237.6653 -113885.7297 1659.0672 1.6088 0.0000 35283.8620 -52839.5097 309.1353 -88123.3717 -52656.0837 310.8823 -12057.1991 307.0797 455307.6577 -28.1560 -28.8999 SMD 1076600 -15.1286 -9.76294 -5.35751 0 0 -10.5935 PRESSURE: 1076600 -11741.9 243.31 356.782 243.31 -11573.4 108.191 348.518 129.926 -13785.6 GPRESSURE: 1076600 509.242 1.65996 123.802 69.0633 635.379 135.058 150.634 243.46 -1472.1 PRESSAVG: 1076600 587.845 -101.331 100.067 -101.331 837.362 101.749 92.9055 122.584 -1372.53 GPRESSAVG: 1076600 582.296 -99.1173 91.0836 -100.902 835.895 87.5902 100.298 132.655 -1371.05 ENERGY: 1076600 6431.8949 12365.6812 5098.3065 234.8681 -113452.2833 1193.3467 1.7986 0.0000 35241.2889 -52885.0984 308.7623 -88126.3873 -52689.2799 309.8959 -12366.9675 -109.1606 455876.1431 17.5600 15.7128 SMD 1076700 -14.9459 -9.8697 -4.83448 0 0 -192.636 PRESSURE: 1076700 -11798 282.871 375.514 282.871 -11903.5 -55.5883 372.686 -29.1873 -13891.8 GPRESSURE: 1076700 349.07 80.7857 209.169 -40.0131 350.546 -67.4679 322.102 78.8228 -1467.88 PRESSAVG: 1076700 628.641 -72.8333 179.06 -72.8333 750.888 133.788 174.14 161.559 -1376.84 GPRESSAVG: 1076700 631.519 -59.9473 183.551 -84.8976 757.509 140.309 171.931 153.682 -1373.25 ENERGY: 1076700 6486.0450 12334.4090 5095.1018 265.8984 -113257.8799 979.0188 2.8319 0.0000 35167.0097 -52927.5652 308.1115 -88094.5749 -52739.9837 310.1270 -12531.1121 -256.0880 455123.1771 0.8956 5.2588 SMD 1076800 -14.653 -9.48627 -4.68938 0 0 -243.391 PRESSURE: 1076800 -11345.4 40.6441 352.65 40.6441 -11081.8 120.451 353.733 127.552 -13741.8 GPRESSURE: 1076800 1038.69 -62.9512 66.1432 47.6919 1260.34 37.5598 315.577 15.0353 -1083.42 PRESSAVG: 1076800 596.243 -77.4686 199.491 -77.4686 779.026 23.3493 198.596 40.7443 -1341.18 GPRESSAVG: 1076800 598.627 -86.5031 204.838 -67.9444 774.58 20.8005 205.441 29.5921 -1342.38 ENERGY: 1076800 6548.5504 12288.7494 5050.6486 248.4974 -113575.6047 1248.3453 0.9250 0.0000 35229.7319 -52960.1568 308.6610 -88189.8887 -52780.5157 309.4787 -12056.3472 405.2038 454253.6409 11.3614 10.2743 SMD 1076900 -14.4593 -9.6149 -5.07185 0 0 -110.87 PRESSURE: 1076900 -11865.4 -220.015 -13.7262 -220.015 -11973.8 -29.8907 -10.2083 -16.568 -13910.8 GPRESSURE: 1076900 279.928 -155.163 -26.3145 -6.65328 424.083 -106.336 185.372 -53.5021 -1437.95 PRESSAVG: 1076900 642.869 -161.853 231.092 -161.853 754.79 -26.145 233.515 -14.5759 -1417.83 GPRESSAVG: 1076900 640.1 -151.383 227.957 -162.2 751.189 -18.7836 225.269 2.95188 -1419.14 ENERGY: 1076900 6520.8992 12268.8041 5070.7410 231.0354 -113328.9764 1213.5070 0.8854 0.0000 35267.1991 -52755.9053 308.9893 -88023.1044 -52563.4351 309.1662 -12583.3239 -244.6466 455679.8144 -6.7229 -9.2835 SMD 1077000 -14.9331 -9.3439 -5.50942 0 -0 40.7911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1077000 -11414.4 88.3597 98.4446 88.3597 -11780.1 -251.417 106.184 -241.301 -13569.2 GPRESSURE: 1077000 577.998 106.353 -64.2093 104.698 521.471 -81.0711 121.138 -88.1895 -1376.38 PRESSAVG: 1077000 630.503 -83.4275 281.054 -83.4275 694.412 78.8725 287.706 91.2686 -1260.78 GPRESSAVG: 1077000 633.867 -83.3192 277.028 -89.364 695.509 79.8464 298.418 87.3571 -1267.36 TIMING: 1077000 CPU: 24585.4, 0.0228119/step Wall: 24585.4, 0.0228119/step, 31.1952 hours remaining, 176.097656 MB of memory 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 6426.5947 12365.2395 5074.7745 243.2237 -113455.3460 1191.1199 0.9936 0.0000 35346.5242 -52806.8760 309.6843 -88153.4001 -52619.0733 310.3872 -12254.5756 -92.3047 456028.3207 21.3787 20.6720 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 -15.4684 -9.66009 -6.09777 0 -0 244.834 PRESSURE: 1077100 -11770.3 -179.546 256.334 -179.546 -11454.3 -351.817 262.095 -347.924 -13872.5 GPRESSURE: 1077100 367.125 15.5828 193.008 47.4839 793.202 -215.053 121.54 -151.665 -1467.31 PRESSAVG: 1077100 527.357 -16.0757 161.134 -16.0757 675.174 36.0953 167.819 44.0168 -1243.25 GPRESSAVG: 1077100 522.668 -20.6458 162.731 -9.37647 680.537 22.7928 161.837 39.4615 -1246.39 ENERGY: 1077100 6420.4664 12417.2432 5070.3505 246.3109 -113604.2806 1307.1637 1.5355 0.0000 35310.9552 -52830.2552 309.3726 -88141.2103 -52641.5299 310.3249 -12365.7215 -102.3259 456039.6776 -13.5732 -14.3943 SMD 1077200 -15.1389 -9.79256 -5.61902 0 -0 78.1696 PRESSURE: 1077200 -11612.6 -195.032 272.068 -195.032 -11415.2 -55.9677 281.428 -55.872 -13901.2 GPRESSURE: 1077200 609.581 -107.361 442.691 -1.32208 692.484 51.4384 139.735 -113.209 -1615.15 PRESSAVG: 1077200 562.917 -43.0884 222.152 -43.0884 712.18 -0.432821 228.575 0.672053 -1305.6 GPRESSAVG: 1077200 560.675 -38.3061 223.859 -45.9554 704.309 0.349754 231.596 6.47475 -1299.56 ENERGY: 1077200 6421.6644 12346.4248 5039.9881 237.6947 -113500.4243 1290.3136 1.9922 0.0000 35399.3031 -52763.0434 310.1467 -88162.3465 -52573.8689 310.5067 -12309.6888 -104.3630 455757.2725 -10.1678 -11.5244 SMD 1077300 -15.1533 -9.43763 -5.51155 0 -0 40.4904 PRESSURE: 1077300 -11961.8 190.281 288.264 190.281 -11473.9 -54.5914 299.459 -58.2836 -12810.4 GPRESSURE: 1077300 284.276 70.9062 270.287 125.39 706.96 -177.083 311.897 -119.914 -1030.27 PRESSAVG: 1077300 560.922 41.2359 258.844 41.2359 739.558 -78.4214 268.46 -77.6541 -1329.15 GPRESSAVG: 1077300 560.851 28.1134 252.933 55.4619 743.722 -75.5104 276.954 -77.6061 -1330.56 ENERGY: 1077300 6450.9444 12352.6940 5025.3840 246.5540 -113465.3799 1189.1016 1.8926 0.0000 35398.0666 -52800.7426 310.1358 -88198.8092 -52612.1211 310.5328 -12082.0318 -13.0107 455924.1452 -9.5553 -8.6636 SMD 1077400 -15.1139 -10.0552 -5.6893 0 -0 101.892 PRESSURE: 1077400 -11208.9 91.0185 -27.9748 91.0185 -11415.8 117.128 -19.8401 121.16 -12782.7 GPRESSURE: 1077400 1012.74 -83.3058 -89.0368 70.7351 830.164 10.5188 -39.5491 71.9043 -754.496 PRESSAVG: 1077400 507.282 -100.119 247.007 -100.119 702.193 -81.4127 255.588 -81.7851 -1182.46 GPRESSAVG: 1077400 506.654 -98.8776 264.29 -113.72 701.446 -82.3983 239.549 -84.2038 -1180.13 ENERGY: 1077400 6439.9546 12350.1408 5042.4566 238.1091 -113523.6758 1352.3394 2.6119 0.0000 35396.9995 -52701.0639 310.1265 -88098.0634 -52515.2455 311.2160 -11802.4568 362.8030 455979.1152 9.0046 9.3228 SMD 1077500 -15.561 -9.99618 -5.47735 0 -0 27.9116 PRESSURE: 1077500 -11201.5 -138.921 239.185 -138.921 -11371.8 -320.187 247.541 -317.319 -12743.5 GPRESSURE: 1077500 1080.13 -179.358 299.448 -130.534 781.192 -255.736 290.43 -286.846 -701.78 PRESSAVG: 1077500 626.809 -42.2972 231.894 -42.2972 715.95 42.6494 241.932 47.498 -1230.45 GPRESSAVG: 1077500 628.95 -36.759 229.979 -39.9629 721.081 49.9437 239.04 45.8063 -1226.78 ENERGY: 1077500 6432.5888 12402.9265 5059.1224 253.0637 -113629.7519 1351.9051 1.4230 0.0000 35506.2031 -52622.5195 311.0833 -88128.7225 -52435.9014 310.8589 -11772.2734 386.5126 455408.5754 37.4363 41.0825 SMD 1077600 -14.987 -10.0132 -5.34624 0 0 -17.9816 PRESSURE: 1077600 -11687.6 -47.4998 463.11 -47.4998 -11489.3 127.484 479.153 139.78 -13816.2 GPRESSURE: 1077600 676.694 64.4186 439.558 -59.7801 567.544 201.295 310.595 148.884 -1717.78 PRESSAVG: 1077600 447.42 5.05069 176.562 5.05069 848.088 -10.657 189.405 -5.91907 -1271.65 GPRESSAVG: 1077600 457.677 12.6772 165.302 -2.00481 840.202 -13.6578 193.842 -1.8994 -1270.52 ENERGY: 1077600 6514.0867 12349.3855 5068.8465 264.2552 -113362.5181 1158.2392 2.3660 0.0000 35403.4175 -52601.9216 310.1827 -88005.3390 -52414.8713 311.4297 -12331.0132 -157.8462 455858.0385 7.9517 9.1215 SMD 1077700 -14.9049 -9.8301 -5.39519 0 0 -1.32467 PRESSURE: 1077700 -12312.3 -240.082 216.678 -240.082 -11988.1 -293.372 234.04 -274.845 -13778.5 GPRESSURE: 1077700 237.895 -167.527 391.343 -146.037 523.835 -69.6756 379.412 -90.0071 -1549.44 PRESSAVG: 1077700 535.494 -18.1059 255.115 -18.1059 749.953 -36.7897 273.295 -17.8572 -1285.47 GPRESSAVG: 1077700 531.289 -30.3749 261.065 -11.3814 748.419 -39.3493 274.923 -17.3563 -1281.66 ENERGY: 1077700 6496.4931 12397.5524 5112.6416 251.9270 -113464.3816 1150.3685 4.1157 0.0000 35531.1026 -52520.1807 311.3014 -88051.2833 -52334.0249 311.4311 -12692.9306 -262.5701 456135.0177 -0.0088 -0.6512 SMD 1077800 -14.5394 -10.1055 -5.19269 0 0 -72.0197 PRESSURE: 1077800 -12076.4 -25.48 292.715 -25.48 -11484.7 -309.859 301.875 -297.183 -14106.8 GPRESSURE: 1077800 568.111 -207.397 365.43 -78.8506 904.288 -219.01 296.445 -229.189 -1698.74 PRESSAVG: 1077800 550.524 2.70149 156.302 2.70149 893.594 -17.6131 170.286 -1.89523 -1409.13 GPRESSAVG: 1077800 544.671 -0.28075 169.247 -7.72616 899.255 -23.7597 166.53 -1.44127 -1418.2 ENERGY: 1077800 6524.3871 12391.4546 4991.5226 263.7834 -113344.6893 1178.3034 3.5686 0.0000 35414.6620 -52577.0077 310.2812 -87991.6697 -52392.6936 311.2191 -12555.9492 -75.4462 455360.0557 11.6620 8.5763 SMD 1077900 -14.4199 -9.75392 -5.05266 0 0 -121.012 PRESSURE: 1077900 -11919 -321.748 33.3458 -321.748 -11112.4 -23.0649 43.2538 1.04708 -13594.8 GPRESSURE: 1077900 774.079 -59.8966 38.6887 -127.053 1156.34 -42.0244 49.0273 75.38 -1352.56 PRESSAVG: 1077900 650.759 -101.376 148.189 -101.376 785.547 2.57881 157.364 20.1741 -1484.24 GPRESSAVG: 1077900 646.467 -103.063 131.149 -86.095 786.248 9.27767 161.04 22.9766 -1494.93 ENERGY: 1077900 6564.3028 12361.4262 5024.9420 237.9825 -113360.5852 1270.7523 6.0816 0.0000 35246.8913 -52648.2066 308.8113 -87895.0979 -52461.6452 310.6125 -12208.7522 192.6207 454381.2555 -15.9764 -20.7387 SMD 1078000 -14.9624 -10.1139 -5.30817 0 0 -32.5944 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1078000 -11625.4 94.2864 201.547 94.2864 -11052.1 296.613 206.048 316.53 -13816.2 GPRESSURE: 1078000 701.838 -9.48978 36.5898 235.075 838.698 201.675 208.581 46.1231 -1346.67 PRESSAVG: 1078000 611.635 -54.8023 106.087 -54.8023 812.724 32.6124 114.751 53.9596 -1400.42 GPRESSAVG: 1078000 604.725 -42.6921 104.874 -64.4737 800.513 28.0915 115.558 54.2777 -1388.86 TIMING: 1078000 CPU: 24608.2, 0.0228222/step Wall: 24608.2, 0.0228222/step, 31.203 hours remaining, 176.097656 MB of memory 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 6354.4535 12381.8658 5013.3521 250.1116 -113420.6756 1316.5809 4.0463 0.0000 35533.6441 -52566.6213 311.3237 -88100.2654 -52375.3896 311.0408 -12164.5585 64.6213 454647.8291 7.9800 5.4597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1078000 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 SMD 1078100 -14.6842 -9.98386 -5.74939 0 -0 120.334 PRESSURE: 1078100 -11998.2 214.779 307.757 214.779 -10953.7 -116.686 306.31 -112.177 -13946.2 GPRESSURE: 1078100 300.766 227.071 186.843 284.612 631.399 87.0877 226.369 73.5132 -1914.16 PRESSAVG: 1078100 684.534 -21.8339 64.7932 -21.8339 725.786 -167.504 64.5906 -152.993 -1380.64 GPRESSAVG: 1078100 697.523 -42.4312 71.6955 -19.5898 728.266 -160.458 58.3642 -158.095 -1378.79 ENERGY: 1078100 6500.3733 12398.2161 5040.3674 263.9924 -113184.9507 990.0428 2.4603 0.0000 35406.7756 -52582.7228 310.2121 -87989.4984 -52388.8622 311.7345 -12299.3516 -327.3308 454967.2477 9.8926 15.6662 SMD 1078200 -14.5457 -9.55911 -5.41218 0 -0 2.8417 PRESSURE: 1078200 -10664.1 15.7295 410.303 15.7295 -11119.4 -131.046 414.315 -117.78 -13540.6 GPRESSURE: 1078200 1080.45 -4.18001 25.2627 -92.0344 821.985 -40.5411 237.824 -34.1939 -1255.2 PRESSAVG: 1078200 762.391 -17.9156 254.573 -17.9156 737.176 -77.2552 255.392 -70.0638 -1392.44 GPRESSAVG: 1078200 760.533 -16.3805 250.606 -12.9612 747.598 -76.4613 250.825 -63.0789 -1395.6 ENERGY: 1078200 6470.3968 12421.3233 5106.3606 276.8413 -113521.5494 1244.4913 2.7000 0.0000 35414.6786 -52584.7574 310.2814 -87999.4360 -52392.3396 311.5571 -11774.6800 215.7438 453509.6962 35.7087 37.5106 SMD 1078300 -15.3032 -10.0812 -5.18571 0 0 -76.1817 PRESSURE: 1078300 -10766.3 -31.0731 476.379 -31.0731 -11275 -171.806 487.896 -162.347 -13237.4 GPRESSURE: 1078300 1140.35 -164.769 447.672 33.4739 1088.65 -77.1401 358.97 74.2466 -791.926 PRESSAVG: 1078300 759.636 -51.0619 136.767 -51.0619 693.889 50.1759 145.31 61.2477 -1500.27 GPRESSAVG: 1078300 757.927 -40.734 135.3 -54.2405 692.304 55.229 155.463 48.7924 -1498.19 ENERGY: 1078300 6443.1995 12246.2039 5070.9335 260.1043 -113734.4898 1456.5192 2.6503 0.0000 35662.4941 -52592.3850 312.4526 -88254.8791 -52398.8581 310.7485 -11759.5898 479.0240 453624.2118 -15.5824 -15.9860 SMD 1078400 -14.9617 -9.47305 -5.2562 0 0 -52.0401 PRESSURE: 1078400 -11109.7 174.432 479.735 174.432 -11489.6 -18.86 493.867 -11.795 -13979.3 GPRESSURE: 1078400 955.025 -11.2223 403.329 -79.5798 791.656 -27.7494 340.434 56.8393 -1775.95 PRESSAVG: 1078400 711.541 0.426743 197.293 0.426743 649.855 -87.8621 211.118 -80.1398 -1417.89 GPRESSAVG: 1078400 723.246 3.55533 202.509 -4.20922 649.399 -87.4232 220.59 -71.9147 -1421.72 ENERGY: 1078400 6489.5034 12461.4273 5091.4818 252.9990 -113402.0993 1220.4464 3.4069 0.0000 35277.1451 -52605.6895 309.0764 -87882.8345 -52416.9595 310.7924 -12192.8514 -9.7565 455499.7944 -18.8313 -16.3588 SMD 1078500 -14.8442 -9.48765 -5.60554 0 -0 68.9704 PRESSURE: 1078500 -11525 -38.3346 214.517 -38.3346 -11445.6 80.2249 225.317 91.3455 -13707.5 GPRESSURE: 1078500 697.344 -151.293 274.675 -84.1676 721.075 218.067 213.652 94.5277 -1457.13 PRESSAVG: 1078500 784.216 1.58583 187.523 1.58583 709.858 4.41045 201.134 12.5645 -1469.58 GPRESSAVG: 1078500 774.754 -5.83387 185.028 -1.66174 711.775 -4.77901 182.595 11.5365 -1467.46 ENERGY: 1078500 6523.1027 12421.0150 5026.2329 263.9099 -113423.3124 1194.7839 3.8954 0.0000 35329.0572 -52661.3155 309.5312 -87990.3726 -52477.3894 310.6246 -12226.0153 -12.9043 455071.4607 8.1632 6.3570 SMD 1078600 -15.068 -9.8298 -5.48173 0 -0 25.6119 PRESSURE: 1078600 -12029.4 380.261 100.619 380.261 -11716 64.8317 107.611 76.996 -14350.7 GPRESSURE: 1078600 195.81 282.174 52.1968 216.372 540.253 124.745 -242.312 116.483 -2003.76 PRESSAVG: 1078600 674.279 45.444 122.066 45.444 802.999 -99.6152 131.041 -87.986 -1499.39 GPRESSAVG: 1078600 673.691 55.462 123.539 51.4615 801.185 -104.025 125.729 -93.4443 -1500.12 ENERGY: 1078600 6508.5519 12258.4248 5109.7751 249.6450 -113298.5279 1072.9510 2.7247 0.0000 35510.4487 -52586.0068 311.1205 -88096.4555 -52395.0515 311.4200 -12698.7246 -422.5657 454844.6879 -7.3722 -8.4149 SMD 1078700 -15.1505 -10.2232 -4.98267 0 0 -148.104 PRESSURE: 1078700 -11703.1 77.2674 566.279 77.2674 -11241.7 48.9114 571.722 47.0398 -13750.5 GPRESSURE: 1078700 688.457 -63.0707 385.874 -68.3678 897.578 130.243 527.822 109.633 -1249.1 PRESSAVG: 1078700 613.681 -73.6891 177.409 -73.6891 805.067 -122.811 183.211 -116.869 -1400.01 GPRESSAVG: 1078700 613.034 -85.0803 181.241 -71.6406 808.842 -118.317 184.804 -114.58 -1400.96 ENERGY: 1078700 6433.3526 12430.9998 5032.4959 239.3879 -113569.9373 1307.7168 1.8855 0.0000 35549.1835 -52574.9154 311.4598 -88124.0990 -52386.5511 311.5607 -12231.7862 112.3120 454469.6186 6.2463 6.9723 SMD 1078800 -15.1149 -10.0961 -4.94756 0 0 -160.648 PRESSURE: 1078800 -11447.8 18.0916 239.1 18.0916 -11546.5 -365.926 238.305 -362.1 -13845.2 GPRESSURE: 1078800 770.317 -190.918 410.921 -123.159 586.086 -254.985 303.107 -135.573 -1542.68 PRESSAVG: 1078800 737.818 -83.632 151.855 -83.632 639.22 -33.3662 156.722 -30.9784 -1428.33 GPRESSAVG: 1078800 743.512 -68.15 142.297 -85.5263 634.041 -27.5029 168.748 -28.3555 -1426.76 ENERGY: 1078800 6477.4297 12383.8144 5056.0831 268.8525 -113390.8295 1195.9982 1.3215 0.0000 35473.2861 -52534.0440 310.7949 -88007.3301 -52349.3396 311.9049 -12279.8171 -62.0914 454791.5438 -17.0975 -16.4010 SMD 1078900 -15.3432 -10.0413 -5.32064 0 0 -31.3922 PRESSURE: 1078900 -11331.5 -135.101 -125.117 -135.101 -11867.2 65.9529 -133.038 67.2876 -13901.9 GPRESSURE: 1078900 667.7 -205.621 -3.46068 -308.45 428.812 -48.7473 39.4211 -8.66684 -1519.23 PRESSAVG: 1078900 674.267 20.5653 63.6085 20.5653 743.662 -19.8711 59.6865 -19.8398 -1361.05 GPRESSAVG: 1078900 672.741 18.5995 67.7138 23.0405 747.638 -11.1985 55.6273 -25.5465 -1360.04 ENERGY: 1078900 6620.0874 12446.4270 5032.3008 252.6497 -113517.4698 1268.4035 2.8370 0.0000 35391.3092 -52503.4552 310.0766 -87894.7644 -52320.5849 311.7489 -12366.8485 -140.9048 455303.7529 18.9594 20.1136 SMD 1079000 -15.136 -9.83394 -5.54198 0 -0 45.1553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1079000 -11267.2 384.267 275.602 384.267 -11719.6 -206.512 275.76 -199.112 -12931.4 GPRESSURE: 1079000 785.216 344.882 137.957 349.637 753.331 21.3216 235.483 17.1915 -648.351 PRESSAVG: 1079000 621.999 -29.7211 65.6247 -29.7211 722.171 11.031 62.2793 15.9201 -1320.3 GPRESSAVG: 1079000 619.591 -32.7251 70.3148 -36.7686 729.424 0.338713 72.6109 18.1708 -1319.82 TIMING: 1079000 CPU: 24631.1, 0.0228791/step Wall: 24631.1, 0.0228791/step, 31.2745 hours remaining, 176.097656 MB of memory 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 6402.5561 12448.5200 5043.6627 240.8680 -113731.4519 1404.1074 1.7601 0.0000 35555.5745 -52634.4032 311.5158 -88189.9777 -52443.3539 311.4337 -11972.7406 296.7317 455217.9115 7.9554 9.7331 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 -15.2352 -9.95344 -5.75433 0 -0 118.577 PRESSURE: 1079100 -11194.8 15.4457 -13.6196 15.4457 -11744.3 -501.656 -8.26773 -493.627 -14223.1 GPRESSURE: 1079100 938.125 -56.0085 134.37 48.3684 701.275 -158.453 91.2528 -161.756 -1545.25 PRESSAVG: 1079100 618.937 -23.5098 86.2254 -23.5098 764.126 -64.9986 87.9467 -60.9404 -1384.43 GPRESSAVG: 1079100 620.779 -27.5565 71.4825 -12.364 752.919 -63.8896 79.3881 -57.889 -1380.91 ENERGY: 1079100 6477.9152 12462.1916 5085.4166 270.1496 -113823.4123 1415.9420 1.7513 0.0000 35417.5192 -52692.5267 310.3063 -88110.0459 -52500.7843 311.1376 -12387.4075 31.3817 455605.7693 -0.4563 -2.4055 SMD 1079200 -14.9822 -9.72759 -5.52542 0 -0 38.7062 PRESSURE: 1079200 -11885.1 -151.703 112.165 -151.703 -11889.9 120.485 108.904 125.734 -14023.2 GPRESSURE: 1079200 648.392 -114.656 52.0032 -6.59407 772.724 59.1907 73.523 49.7987 -1639.39 PRESSAVG: 1079200 630.693 0.240212 86.238 0.240212 746.237 -62.3805 86.7679 -56.6513 -1368.83 GPRESSAVG: 1079200 632.896 -9.26509 97.7478 10.2022 747.083 -73.5156 87.2678 -52.9175 -1378.64 ENERGY: 1079200 6561.2762 12631.5236 5078.4305 260.5973 -113808.0980 1199.8142 2.8830 0.0000 35303.5253 -52770.0480 309.3075 -88073.5733 -52583.9340 311.1951 -12599.4260 -72.7591 454959.2747 2.6991 0.4464 SMD 1079300 -14.7177 -9.70235 -5.31033 0 0 -36.3626 PRESSURE: 1079300 -11758.7 264.995 27.6089 264.995 -11832.7 186.726 25.6359 190.945 -13761.6 GPRESSURE: 1079300 814.27 84.6302 -145.555 67.247 457.667 148.325 212.732 352.947 -1440.98 PRESSAVG: 1079300 685.377 -51.8153 139.756 -51.8153 716.233 -39.3766 138.405 -31.2748 -1323.35 GPRESSAVG: 1079300 681.407 -44.9096 142.299 -64.3166 718.272 -31.9319 135.445 -28.793 -1313.54 ENERGY: 1079300 6512.2716 12336.5814 5083.2224 264.0033 -113805.5655 1486.0890 3.5882 0.0000 35395.1773 -52724.6325 310.1105 -88119.8097 -52539.8438 311.2687 -12451.0112 -56.3482 454956.5195 26.0851 28.7136 SMD 1079400 -14.7247 -9.56984 -5.38785 0 0 -9.77757 PRESSURE: 1079400 -12070.2 24.8186 457.745 24.8186 -11623.2 16.9892 459.875 25.6883 -14194.2 GPRESSURE: 1079400 650.56 -88.1576 302.01 -34.4262 758.256 -60.2927 377.768 173.489 -1813.31 PRESSAVG: 1079400 680.332 -25.2352 107.096 -25.2352 663.768 34.4585 107 42.5679 -1335.74 GPRESSAVG: 1079400 680.179 -12.9749 96.9083 -28.2032 658.845 30.0252 109.015 36.5038 -1338.01 ENERGY: 1079400 6380.7753 12550.0708 5077.6658 251.8422 -113721.6533 1428.3041 3.4542 0.0000 35387.4601 -52642.0808 310.0429 -88029.5410 -52451.6492 310.8111 -12629.1950 -134.8317 454615.9848 2.7861 0.3378 SMD 1079500 -14.3253 -9.4088 -5.61796 0 -0 69.8129 PRESSURE: 1079500 -11364.6 -4.43367 486.072 -4.43367 -10986.4 -108.433 491.494 -105.813 -13154.9 GPRESSURE: 1079500 1192.48 -37.6984 400.39 1.76797 1376.08 -101.055 387.624 -67.3565 -1017.04 PRESSAVG: 1079500 610.361 19.0216 136.669 19.0216 598.053 -58.0397 140.342 -51.9652 -1259.1 GPRESSAVG: 1079500 610.075 1.83761 147.208 17.0851 598.242 -59.9296 145.907 -42.6567 -1266.96 ENERGY: 1079500 6415.9260 12375.3990 5047.6966 254.9769 -113967.4583 1653.3278 2.5967 0.0000 35524.4795 -52693.0558 311.2434 -88217.5353 -52510.5507 310.7491 -11835.2838 517.1740 454341.0523 -16.8945 -19.5492 SMD 1079600 -14.0194 -9.14756 -5.73301 0 -0 109.433 PRESSURE: 1079600 -12240.8 167.873 -114.193 167.873 -11630.3 -532.595 -111.676 -514.035 -13115.6 GPRESSURE: 1079600 166.942 93.8383 26.0143 248.714 354.75 -191.081 -95.5223 -133.008 -1502.08 PRESSAVG: 1079600 607.637 -41.8127 -36.5602 -41.8127 579.065 -126.043 -33.2301 -114.621 -1245.08 GPRESSAVG: 1079600 613.862 -34.0215 -44.4099 -36.8357 578.948 -115.721 -37.0618 -113.763 -1243.6 ENERGY: 1079600 6444.4883 12275.1688 5039.4066 248.8586 -113335.6820 1112.1923 3.2669 0.0000 35385.4968 -52826.8036 310.0257 -88212.3004 -52638.8072 310.0698 -12328.9043 -326.7959 455681.0690 -19.4592 -16.9319 SMD 1079700 -14.2026 -8.88554 -5.1411 0 0 -96.5414 PRESSURE: 1079700 -11646.9 -714.423 43.447 -714.423 -11277.9 -533.87 42.526 -519.706 -13101.9 GPRESSURE: 1079700 632.937 -424.193 178.981 -478.146 708.487 -329.815 128.297 -410.68 -1019.93 PRESSAVG: 1079700 589.726 -112.844 127.079 -112.844 684.857 -234.623 127.323 -212.702 -1259.54 GPRESSAVG: 1079700 583.403 -109.664 129.852 -119.253 684.594 -235.604 126.001 -212.593 -1249.57 ENERGY: 1079700 6418.3434 12530.3377 5035.2323 245.6638 -113933.6175 1404.7532 2.8064 0.0000 35470.1453 -52826.3355 310.7674 -88296.4808 -52634.7281 310.8327 -12008.9092 107.1636 454442.8957 5.0144 6.1425 SMD 1079800 -14.3636 -9.80552 -5.08087 0 0 -117.811 PRESSURE: 1079800 -11054.1 -683.096 -50.9269 -683.096 -11337.3 -230.294 -47.0357 -216.852 -12638.4 GPRESSURE: 1079800 1128.13 -409.213 -83.1645 -420.234 972.991 -278.13 -161.445 -251.652 -560.447 PRESSAVG: 1079800 652.459 -144.052 67.9156 -144.052 640.283 -146.945 71.0499 -129.671 -1249.75 GPRESSAVG: 1079800 656.64 -143.588 75.0986 -143.961 644.073 -158.518 66.0298 -139.676 -1251.88 ENERGY: 1079800 6493.7293 12431.8571 5069.6392 252.7520 -113676.8766 1333.3938 3.6514 0.0000 35370.3071 -52721.5467 309.8926 -88091.8538 -52539.6994 311.0570 -11676.5806 513.5593 454034.6745 14.3296 16.2780 SMD 1079900 -14.6168 -9.53776 -5.09017 0 0 -114.928 PRESSURE: 1079900 -11409.4 -387.213 -213.263 -387.213 -11724.6 89.1108 -208.735 110.67 -13063 GPRESSURE: 1079900 929.892 -74.6721 -253.116 -115.19 730.603 94.8822 -114.579 42.8376 -1052.99 PRESSAVG: 1079900 724.897 -166.088 78.7418 -166.088 495.101 -25.9551 85.3869 -11.4789 -1187.1 GPRESSAVG: 1079900 718.338 -166.238 69.2788 -165.609 501.734 -29.0532 88.2075 -6.3231 -1192.9 ENERGY: 1079900 6554.5034 12422.3790 5006.2030 245.7507 -113739.8194 1405.1637 3.8264 0.0000 35291.5225 -52810.4708 309.2024 -88101.9933 -52625.6337 310.5266 -12065.6515 202.5012 454028.9576 10.9670 9.0582 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1080000 -14.8755 -9.9676 -5.33915 0 0 -28.7824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1080000 -11543.7 -66.7363 -11.9837 -66.7363 -11778.2 199.83 -12.2246 222.859 -13400.9 GPRESSURE: 1080000 818.708 -63.7508 -83.0328 7.90785 619.764 55.3691 -240.474 22.5821 -1335.6 PRESSAVG: 1080000 691.868 -150.867 154.776 -150.867 554.9 -8.42148 157.459 12.3255 -1171.37 GPRESSAVG: 1080000 688.297 -161.764 155.695 -149.356 558.836 8.03471 160.958 8.60378 -1170.35 TIMING: 1080000 CPU: 24654, 0.0228654/step Wall: 24654, 0.0228654/step, 31.2494 hours remaining, 176.097656 MB of memory 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 6583.3525 12386.5573 5085.9631 233.7299 -113380.2195 1066.7769 4.3391 0.0000 35255.0625 -52764.4382 308.8829 -88019.5007 -52580.0240 310.6168 -12240.9388 34.2900 454985.2839 25.1315 25.5932 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 -15.2462 -10.1055 -5.46773 0 -0 15.5389 PRESSURE: 1080100 -11965.9 182.846 278.285 182.846 -12313.7 -22.4369 279.158 -2.78648 -14085.6 GPRESSURE: 1080100 145.549 -153.734 159.501 212.73 -48.9664 -167.089 -18.0552 -72.4851 -1934.44 PRESSAVG: 1080100 714.662 -190.091 151.688 -190.091 600.864 -133.243 152.093 -113.027 -1337.75 GPRESSAVG: 1080100 722.198 -178.769 142.775 -201.661 597.846 -132.486 153.86 -115.992 -1330.1 ENERGY: 1080100 6446.0751 12429.9714 5077.2190 258.6798 -113501.5002 1250.0540 4.7111 0.0000 35217.0592 -52817.7306 308.5500 -88034.7898 -52626.5307 310.0842 -12788.3985 -612.6200 455251.7959 -7.4082 -3.3503 SMD 1080200 -14.8427 -9.97505 -5.20493 0 0 -76.1049 PRESSURE: 1080200 -10949.7 -244.596 40.4445 -244.596 -12191 -356.124 46.2707 -335.789 -13622 GPRESSURE: 1080200 1046.43 -247.647 25.1394 -230.177 379.514 -177.245 60.8363 -148.257 -1213.21 PRESSAVG: 1080200 687.454 -199.891 69.0661 -199.891 512.655 -47.8162 70.9094 -25.9234 -1255.89 GPRESSAVG: 1080200 679.545 -195.043 73.7248 -179.89 508.01 -52.3227 67.6649 -24.9567 -1261.63 ENERGY: 1080200 6502.1659 12266.6087 5073.9576 270.7000 -113523.2282 1226.7891 5.9861 0.0000 35222.7547 -52954.2662 308.5999 -88177.0209 -52768.3102 309.4009 -12254.2505 70.9117 455514.6383 -18.5928 -24.6906 LDB: ============= START OF LOAD BALANCING ============== 24667.2 LDB: ============== END OF LOAD BALANCING =============== 24667.2 SMD 1080300 -15.2385 -9.75797 -5.13329 0 0 -101.34 PRESSURE: 1080300 -11304.2 -336.364 263.136 -336.364 -11993.9 96.7532 264.317 113.858 -14089.6 GPRESSURE: 1080300 795.79 -353.793 261.186 -262.331 385.035 171.608 399.972 69.7883 -1654.64 PRESSAVG: 1080300 790.963 -161.184 54.9084 -161.184 500.301 27.2876 57.8955 45.4676 -1339.58 GPRESSAVG: 1080300 787.86 -169.04 58.9479 -165.904 507.14 12.8174 71.8281 43.5453 -1338.5 ENERGY: 1080300 6515.1569 12247.0456 5078.6280 256.3381 -113519.5439 1210.3034 4.0736 0.0000 35373.3081 -52834.6901 309.9189 -88207.9982 -52651.8238 309.8823 -12462.6057 -157.9387 454459.4092 -16.1050 -14.5008 LDB: ============= START OF LOAD BALANCING ============== 24669.5 LDB: TIME 24669.5 LOAD: AVG 1.57143 MAX 1.63526 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29307 LDB: TIME 24669.5 LOAD: AVG 1.57143 MAX 1.63526 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29307 LDB: ============== END OF LOAD BALANCING =============== 24669.5 SMD 1080400 -15.6001 -9.88053 -5.5111 0 -0 29.5628 PRESSURE: 1080400 -11139.7 70.9206 279.56 70.9206 -11447.3 -61.7558 287.346 -38.9923 -12845.2 GPRESSURE: 1080400 1081.4 77.2454 147.677 12.007 956.224 -83.816 120.443 64.5035 -776.559 PRESSAVG: 1080400 604.007 -73.1321 181.749 -73.1321 648.394 -4.18501 185.296 13.5412 -1345.81 GPRESSAVG: 1080400 614.989 -80.9105 176.704 -73.188 644.795 4.22355 176.081 24.7865 -1353.9 ENERGY: 1080400 6450.2513 12407.2975 5095.0120 240.3573 -113908.8498 1535.0825 5.6494 0.0000 35269.1977 -52906.0022 309.0068 -88175.1999 -52717.1071 309.7802 -11810.7561 420.3565 453776.9723 -31.1379 -31.3706 SMD 1080500 -15.3168 -10.0228 -5.59583 0 -0 58.6498 PRESSURE: 1080500 -11643.8 177.003 -590.469 177.003 -12147.1 -35.0241 -588.646 -19.2504 -13294.6 GPRESSURE: 1080500 525.542 134.739 -311.397 122.765 332.866 1.47162 -382.369 -214.832 -1278.41 PRESSAVG: 1080500 708.983 -81.7968 115.616 -81.7968 649.983 62.0408 120.771 81.4308 -1350.61 GPRESSAVG: 1080500 707.78 -77.8431 122.819 -85.6731 647.154 61.5436 112.337 77.1867 -1344.67 ENERGY: 1080500 6475.6989 12418.3764 5078.2133 245.2498 -113490.6471 1085.8061 2.4714 0.0000 35265.6532 -52919.1780 308.9757 -88184.8312 -52733.3972 309.5709 -12361.8412 -140.0007 454148.4823 2.7845 3.4229 SMD 1080600 -14.9812 -9.63778 -5.48661 0 -0 20.3591 PRESSURE: 1080600 -12005.3 -206.28 368.626 -206.28 -11891.6 36.892 374.95 56.3082 -13805.5 GPRESSURE: 1080600 139.766 -230.674 358.355 -34.7192 442.54 -97.133 480.463 -158.722 -1745.22 PRESSAVG: 1080600 689.16 -38.5255 121.11 -38.5255 548.527 -30.7491 122.129 -14.2452 -1270.58 GPRESSAVG: 1080600 696.346 -38.5187 117.557 -40.7188 553.048 -23.4389 136.788 -27.9447 -1278.74 ENERGY: 1080600 6474.8029 12391.2942 5068.3219 261.8190 -113358.9577 963.7855 1.8267 0.0000 35366.8533 -52830.2542 309.8624 -88197.1075 -52642.3086 309.6053 -12567.4906 -387.6393 454119.4116 -10.9651 -9.7816 SMD 1080700 -15.2721 -9.91761 -5.41383 0 0 -5.26983 PRESSURE: 1080700 -11628.7 12.446 347.993 12.446 -11140 69.5372 346.079 90.224 -13749.7 GPRESSURE: 1080700 836.302 21.2176 370.158 122.958 1061.59 -69.151 259.408 52.5919 -1350.94 PRESSAVG: 1080700 707.902 -79.2549 163.218 -79.2549 690.939 9.10526 164.53 26.5925 -1352.45 GPRESSAVG: 1080700 701.974 -84.2675 168.292 -68.3044 694.72 8.89368 155.146 40.0354 -1350.54 ENERGY: 1080700 6458.8151 12501.7556 5056.5146 263.8313 -113466.5556 1093.0056 2.7220 0.0000 35260.2982 -52829.6133 308.9288 -88089.9115 -52648.9241 310.2177 -12172.7777 182.3189 453785.9204 15.4627 15.3849 SMD 1080800 -15.386 -10.149 -5.32328 0 0 -37.0734 PRESSURE: 1080800 -11669.3 -154.571 146.763 -154.571 -11479.3 15.6476 141.095 40.2814 -13238.5 GPRESSURE: 1080800 857.054 -9.24647 237.143 -90.3922 868.908 -207.757 203.771 -116.744 -912.223 PRESSAVG: 1080800 788.193 -30.4758 26.1749 -30.4758 617.506 -57.3614 24.9522 -34.379 -1371.75 GPRESSAVG: 1080800 787.46 -28.6923 20.0706 -37.0956 619.049 -57.0459 27.7029 -32.8913 -1369.7 ENERGY: 1080800 6479.5633 12416.9521 5095.9596 246.8637 -113794.7670 1303.0783 3.0420 0.0000 35470.4999 -52778.8080 310.7705 -88249.3079 -52590.6170 310.0850 -12129.0555 271.2463 452761.8234 11.3162 12.2686 SMD 1080900 -14.9322 -10.1273 -5.17375 0 0 -89.3689 PRESSURE: 1080900 -11475.8 -304.295 209.659 -304.295 -11491 90.2697 207.307 116.582 -13383.4 GPRESSURE: 1080900 973.497 -248.795 163.345 25.5804 819.101 92.3472 264.414 32.7785 -1156.68 PRESSAVG: 1080900 741.196 -40.4869 146.214 -40.4869 621.033 20.3657 143.526 46.559 -1328.67 GPRESSAVG: 1080900 741.154 -32.1631 151.781 -41.9234 608.167 28.54 146.87 41.1176 -1324.38 ENERGY: 1080900 6411.4829 12478.4865 5071.9652 252.0080 -113677.5949 1274.5622 3.0793 0.0000 35367.8119 -52818.1990 309.8708 -88186.0109 -52625.5612 310.7713 -12116.7621 211.9728 454106.4401 11.1870 8.3138 SMD 1081000 -14.4387 -9.90015 -5.2032 0 0 -79.4828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1081000 -11360.8 -236.1 -71.8863 -236.1 -11477.2 -41.2039 -74.1024 -19.412 -12965.3 GPRESSURE: 1081000 961.758 -349.99 32.9863 -222.88 654.575 -34.1755 143.977 260.227 -770.326 PRESSAVG: 1081000 646.437 -137.576 109.582 -137.576 573.443 124.281 109.101 146.793 -1228.41 GPRESSAVG: 1081000 644.607 -134.687 110.209 -142.884 575.679 117.21 117.398 147.539 -1236.03 TIMING: 1081000 CPU: 24676.9, 0.0228799/step Wall: 24676.9, 0.0228799/step, 31.2628 hours remaining, 176.097656 MB of memory 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 6480.5516 12441.9077 5097.5594 247.6444 -113703.4787 1331.2987 3.7995 0.0000 35230.6870 -52870.0304 308.6694 -88100.7174 -52681.8129 309.6094 -11934.4374 282.0024 453297.0049 -2.8425 -5.2474 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 -14.3452 -9.50032 -5.71163 0 -0 96.7962 PRESSURE: 1081100 -11919.1 444.213 261.919 444.213 -12244 346.591 257.209 364.536 -13360.7 GPRESSURE: 1081100 427.997 77.0805 316.407 240.031 346.094 552.873 315.929 464.965 -1479.79 PRESSAVG: 1081100 699.482 6.73726 175.339 6.73726 635.38 58.2527 172.808 75.8971 -1318.62 GPRESSAVG: 1081100 701.497 1.37767 178.501 1.15291 644.018 53.6577 166.959 77.8468 -1315.37 ENERGY: 1081100 6439.5604 12404.6297 5068.3035 235.0955 -113357.6559 982.3783 2.8208 0.0000 35372.4674 -52852.4003 309.9116 -88224.8677 -52664.4846 309.8340 -12507.9338 -235.2336 453387.0068 5.4152 10.0489 SMD 1081200 -14.7246 -9.51667 -5.77003 0 -0 116.736 PRESSURE: 1081200 -11838.8 9.26652 -72.0157 9.26652 -11494.6 83.13 -72.0319 104.357 -12798.4 GPRESSURE: 1081200 786.42 -57.3032 27.8368 46.0791 807.118 -103.504 148.996 100.38 -920.861 PRESSAVG: 1081200 729.351 -16.2357 74.0708 -16.2357 591.028 -25.1847 73.4496 -1.93422 -1282.22 GPRESSAVG: 1081200 731.538 -14.6564 75.0327 -13.6708 587.019 -25.7043 75.0078 4.90007 -1281.21 ENERGY: 1081200 6490.7616 12317.9339 5068.8309 245.8351 -113442.7080 1157.4142 3.2968 0.0000 35154.7064 -53003.9291 308.0037 -88158.6355 -52815.5022 309.2636 -12043.9439 224.2257 453494.2140 12.7182 12.4487 SMD 1081300 -15.0054 -10.1306 -5.76843 0 -0 115.832 PRESSURE: 1081300 -12400.6 -479.408 172.459 -479.408 -11769.6 67.0182 177.167 82.9442 -13617.3 GPRESSURE: 1081300 -17.4642 -296.057 276.874 -226.511 505.202 63.9714 297.623 -11.0686 -1516.13 PRESSAVG: 1081300 657.849 -62.2117 90.9285 -62.2117 548.814 6.70341 92.2853 25.1094 -1211.45 GPRESSAVG: 1081300 659.316 -53.539 79.8985 -51.1125 544.643 9.86128 93.5828 13.6931 -1209.38 ENERGY: 1081300 6478.3314 12382.2500 5046.2548 233.9449 -113279.6369 1021.1297 3.4568 0.0000 35173.9172 -52940.3521 308.1720 -88114.2693 -52760.1612 308.9934 -12595.8226 -342.7986 453792.4737 -1.5947 -1.8067 SMD 1081400 -14.9437 -9.80689 -5.21313 0 0 -77.4254 PRESSURE: 1081400 -11741.2 97.9116 167.097 97.9116 -11386.3 464.233 175.113 482.541 -13086.3 GPRESSURE: 1081400 787.306 42.4865 124.107 -39.4615 936.318 181.925 -70.0267 151.811 -871.584 PRESSAVG: 1081400 696.332 -107.25 155.037 -107.25 620.059 20.9334 162.531 35.0494 -1426.13 GPRESSAVG: 1081400 692.788 -119.229 158.215 -108.571 628.458 15.7251 159.259 40.723 -1428.13 ENERGY: 1081400 6435.5018 12336.4043 5038.2968 250.5001 -113620.0187 1350.9774 4.2551 0.0000 35263.2166 -52940.8667 308.9544 -88204.0833 -52747.4613 309.3311 -12071.2757 284.0133 453199.3420 -36.5791 -35.6295 SMD 1081500 -15.0316 -9.91191 -5.21059 0 0 -78.6533 PRESSURE: 1081500 -11512.6 -25.9455 -36.9241 -25.9455 -12067.7 523.522 -32.4401 547.043 -13093 GPRESSURE: 1081500 839.852 -106.295 5.9946 1.89566 377.472 205.361 78.4691 327.609 -739.635 PRESSAVG: 1081500 575.82 -18.8297 35.8015 -18.8297 564.095 83.7921 41.9295 106.416 -1042.96 GPRESSAVG: 1081500 578.698 -15.9259 43.8976 -25.0288 559.62 94.2569 28.4192 98.9431 -1042.09 ENERGY: 1081500 6387.6359 12432.9905 5043.9207 239.4329 -113679.0324 1231.4721 4.8697 0.0000 35507.0411 -52831.6695 311.0906 -88338.7106 -52644.4229 310.2587 -12224.4526 159.2295 453861.6637 32.3168 32.0746 SMD 1081600 -15.3275 -10.0043 -5.47633 0 -0 13.3168 PRESSURE: 1081600 -11588.5 17.8982 113.447 17.8982 -11567.9 -71.6262 122.424 -65.053 -13394 GPRESSURE: 1081600 830.536 47.0195 190.544 42.9459 746.151 121.489 126.36 -169.148 -1025.99 PRESSAVG: 1081600 621.917 -44.2787 219.464 -44.2787 562.59 53.3065 228.296 68.3929 -1193.99 GPRESSAVG: 1081600 615.93 -40.0482 217.769 -35.7088 560.084 49.4002 245.787 60.2401 -1189.58 ENERGY: 1081600 6504.6243 12216.3944 5020.7380 243.7168 -113710.1118 1414.8760 3.3930 0.0000 35521.6145 -52784.7547 311.2183 -88306.3692 -52602.7148 311.0606 -12183.4612 183.5644 453159.8340 -3.1618 -4.5233 SMD 1081700 -14.9736 -9.63669 -5.58463 0 -0 50.5903 PRESSURE: 1081700 -11964.6 145.27 111.527 145.27 -12169.4 -218.339 120.665 -208.166 -13456.9 GPRESSURE: 1081700 458.109 -46.4093 -57.6763 93.7414 5.91134 -105.65 109.55 -265.709 -1332.42 PRESSAVG: 1081700 605.661 -30.7918 135.34 -30.7918 557.66 -41.0262 143.103 -34.0818 -1157.07 GPRESSAVG: 1081700 608.036 -29.9309 126.39 -46.1901 559.049 -41.5299 122.173 -27.2672 -1161.28 ENERGY: 1081700 6536.6675 12338.0196 5070.3890 250.8421 -113411.5044 1063.4651 4.4336 0.0000 35419.2855 -52728.4020 310.3218 -88147.6875 -52547.5666 311.2307 -12530.2759 -289.4682 454383.0514 2.0837 1.9348 SMD 1081800 -15.0914 -9.36291 -5.81908 0 -0 131.691 PRESSURE: 1081800 -11871.5 -272.856 100.497 -272.856 -11680.1 -135.109 91.5183 -121.963 -13465.3 GPRESSURE: 1081800 532.95 -229.194 48.9104 -148.008 790.281 -33.3226 123.577 -57.7915 -1307.37 PRESSAVG: 1081800 585.395 -96.9149 126.37 -96.9149 594.463 7.83965 124.602 21.7597 -1186.07 GPRESSAVG: 1081800 587.951 -96.451 130.882 -83.4619 598.54 10.3661 129.728 30.0594 -1185.77 ENERGY: 1081800 6408.7644 12358.1635 5070.6470 249.1300 -113547.4915 1238.1809 4.5263 0.0000 35442.5759 -52775.5035 310.5258 -88218.0794 -52581.4596 310.7627 -12338.9809 5.2871 454332.1888 -2.0710 0.2393 SMD 1081900 -15.2095 -9.47559 -5.86973 0 -0 148.939 PRESSURE: 1081900 -11638 -410.444 326.087 -410.444 -11922.4 -87.437 322.127 -69.9018 -13584.6 GPRESSURE: 1081900 658.782 -355.563 343.25 -84.3992 547.46 -166.395 299.696 -191.497 -1190.23 PRESSAVG: 1081900 633.333 -48.1056 62.1653 -48.1056 620.133 62.6985 53.1065 76.817 -1217.38 GPRESSAVG: 1081900 647.9 -54.8175 65.0042 -55.377 611.483 63.5019 58.5498 66.3017 -1224.39 ENERGY: 1081900 6465.1980 12264.4959 5026.4276 238.4884 -113566.9303 1382.8157 4.5447 0.0000 35407.9174 -52777.0426 310.2222 -88184.9599 -52592.6144 310.3638 -12381.6960 5.3387 454630.1491 12.0275 11.6628 SMD 1082000 -15.2532 -9.64543 -5.68388 0 -0 84.0273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1082000 -12099.5 -187.196 -204.064 -187.196 -12339.1 -8.20405 -207.316 1.95093 -13754.7 GPRESSURE: 1082000 191.021 -213.464 -47.4947 -52.9163 203.448 54.0199 39.0683 -27.2467 -1521.51 PRESSAVG: 1082000 632.285 -62.8516 107.851 -62.8516 638.086 87.7423 104.75 101.926 -1281.79 GPRESSAVG: 1082000 616.609 -77.4274 113.731 -57.3706 644.502 80.7506 105.23 114.409 -1276.15 TIMING: 1082000 CPU: 24699.6, 0.0227746/step Wall: 24699.6, 0.0227746/step, 31.1126 hours remaining, 176.097656 MB of memory 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 6549.8833 12277.9961 5025.9826 250.9552 -113390.4574 1086.3276 3.8671 0.0000 35508.2274 -52687.2180 311.1010 -88195.4453 -52501.9164 310.9679 -12731.0814 -375.6787 455125.3577 -3.8060 -5.0124 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 -14.6958 -9.83629 -4.85496 0 0 -204.283 PRESSURE: 1082100 -11097 8.03788 -107.136 8.03788 -11470.4 251.12 -105.96 249.628 -12733.2 GPRESSURE: 1082100 1129.2 -32.8737 129.366 -36.5901 961.843 352.529 74.0421 -119.548 -693.701 PRESSAVG: 1082100 539.651 -118.156 -8.7864 -118.156 616.703 79.688 -11.0615 83.2661 -1141.99 GPRESSAVG: 1082100 549.895 -112.939 -19.3678 -123.488 607.078 83.3311 -6.61637 79.8212 -1144.7 ENERGY: 1082100 6384.4847 12212.0843 5060.3823 243.4884 -113285.3749 1287.0007 3.4391 0.0000 35392.9191 -52701.5764 310.0907 -88094.4955 -52511.6151 309.7889 -11766.8439 465.7814 454889.3540 4.7875 4.0916 SMD 1082200 -14.372 -9.95496 -4.38489 0 0 -367.928 PRESSURE: 1082200 -12374.6 159.769 -242.693 159.769 -11764.7 -11.5195 -232.149 -5.83786 -13424.7 GPRESSURE: 1082200 28.1407 23.3896 50.146 56.0529 533.902 68.1139 -206.973 26.8149 -1522.14 PRESSAVG: 1082200 631.135 -105.582 15.7313 -105.582 574.588 123.607 20.6495 125.206 -1089.87 GPRESSAVG: 1082200 626.871 -105.786 26.3605 -102.658 578.275 126.766 15.8316 120.145 -1090.27 ENERGY: 1082200 6476.3432 12238.8344 5036.7949 260.6372 -113347.6602 1117.7698 2.2934 0.0000 35477.3864 -52737.6009 310.8308 -88214.9873 -52550.4658 310.8620 -12521.3245 -320.0334 455872.5389 38.6194 38.2928 SMD 1082300 -14.7546 -9.61586 -4.58117 0 0 -300.091 PRESSURE: 1082300 -11516.8 -87.9101 -131.665 -87.9101 -11201 -75.3444 -129.025 -69.4391 -12986.9 GPRESSURE: 1082300 924.022 -195.447 -3.2498 -126.39 982.346 41.042 33.1281 21.2388 -883.527 PRESSAVG: 1082300 647.541 -23.8573 -22.4343 -23.8573 618.827 10.8556 -13.3968 14.2428 -1187.9 GPRESSAVG: 1082300 635.681 -18.8085 -36.5339 -19.1431 619.819 16.9544 -2.88319 6.19988 -1184.16 ENERGY: 1082300 6475.8440 12307.5858 5012.5938 247.6464 -113370.8941 1253.2210 3.0744 0.0000 35401.7775 -52669.1513 310.1684 -88070.9288 -52480.9897 310.7304 -11901.5608 340.9471 455489.3257 26.1550 23.7800 SMD 1082400 -14.7378 -10.3375 -5.32584 0 0 -41.7437 PRESSURE: 1082400 -11469.8 122.406 -271.75 122.406 -11476.5 20.6209 -279.003 29.8736 -12884.6 GPRESSURE: 1082400 682.28 56.8157 22.5469 -54.354 605.431 25.1264 94.6604 183.55 -1110.08 PRESSAVG: 1082400 509.578 13.5759 -73.024 13.5759 669.694 79.3138 -75.2564 86.4805 -1280.79 GPRESSAVG: 1082400 518.987 17.5065 -69.3623 12.0472 672.321 72.6863 -84.3225 96.6746 -1277.77 ENERGY: 1082400 6494.5210 12314.8141 5027.1357 270.7818 -113404.4464 1304.3940 3.1145 0.0000 35296.3831 -52693.3022 309.2450 -87989.6853 -52506.0320 311.0775 -11943.6177 59.2114 455450.5888 -33.8405 -28.8216 SMD 1082500 -14.9604 -10.3466 -6.34414 0 -0 311.662 PRESSURE: 1082500 -12595.8 -41.8791 -539.895 -41.8791 -11540 325.177 -548.444 338.222 -13504.4 GPRESSURE: 1082500 -277.706 -56.6916 -358.079 -95.8212 193.725 199.058 -337.47 170.969 -1766.04 PRESSAVG: 1082500 492.656 -18.2586 -42.4763 -18.2586 697.358 161.488 -51.8002 170.271 -1187.08 GPRESSAVG: 1082500 492.236 -20.3579 -40.8707 -18.6947 693.567 162.471 -48.8412 168.857 -1193.06 ENERGY: 1082500 6527.6124 12257.3889 5054.5197 245.6614 -113098.7122 1093.8377 2.7341 0.0000 35294.7285 -52622.2296 309.2305 -87916.9581 -52431.9969 310.3884 -12546.7336 -616.6741 456412.8682 0.9780 -2.4205 SMD 1082600 -15.1324 -9.85272 -6.37242 0 -0 321.138 PRESSURE: 1082600 -11209.2 -120.824 -321.979 -120.824 -11817.4 99.479 -328.86 122.308 -13073.7 GPRESSURE: 1082600 965.259 -122.557 -112.705 12.2977 659.047 18.1707 -133.001 198.978 -1085.1 PRESSAVG: 1082600 541.747 -87.3904 11.1652 -87.3904 636.336 39.3491 2.45853 58.9973 -1167.2 GPRESSAVG: 1082600 535.842 -80.9512 6.44339 -91.8534 649.534 31.4046 4.52771 61.106 -1160.52 ENERGY: 1082600 6419.0149 12168.1199 5044.3546 254.5259 -113256.9994 1190.4457 4.0274 0.0000 35547.8272 -52628.6839 311.4480 -88176.5111 -52443.1987 310.5147 -12033.4174 179.7352 456083.4985 3.6282 8.2853 SMD 1082700 -14.7488 -9.88767 -5.52273 0 -0 25.6131 PRESSURE: 1082700 -11224.1 -222.828 -53.4235 -222.828 -11270.6 202.409 -61.3898 218.365 -12757.8 GPRESSURE: 1082700 844.657 -252.446 162.75 -233.138 878.269 224.891 90.2058 267.462 -737.313 PRESSAVG: 1082700 633.195 -83.9509 -69.5164 -83.9509 596.688 51.5383 -75.5649 75.3421 -1300.36 GPRESSAVG: 1082700 633.98 -86.3437 -57.2375 -78.6292 601.582 62.5167 -79.3106 75.9074 -1301.58 ENERGY: 1082700 6347.6957 12300.4308 4990.4667 267.5142 -113619.8371 1380.6941 2.4064 0.0000 35742.1559 -52588.4731 313.1505 -88330.6290 -52395.5129 311.2297 -11750.8060 328.5376 456042.9903 -23.4929 -22.0046 SMD 1082800 -14.5627 -9.43388 -4.53099 0 0 -319.26 PRESSURE: 1082800 -11960.1 -144.405 -101.263 -144.405 -11621 121.02 -99.2996 128.362 -13599 GPRESSURE: 1082800 496.966 -100.051 -8.15411 73.431 877.944 81.7164 59.2075 56.6579 -1237.18 PRESSAVG: 1082800 656.351 -166.598 34.5331 -166.598 631.356 117.726 31.1326 129.962 -1243.28 GPRESSAVG: 1082800 660.196 -169.994 17.6709 -167.939 623.435 111.763 44.3727 135.328 -1245.46 ENERGY: 1082800 6506.2907 12296.1685 5091.8856 253.0094 -113546.5505 1359.6743 1.3648 0.0000 35488.5212 -52549.6359 310.9284 -88038.1571 -52359.3640 312.2805 -12393.3770 45.9112 455528.1178 14.8086 12.7252 SMD 1082900 -14.3075 -9.40252 -4.72928 0 0 -250.723 PRESSURE: 1082900 -11759.2 -334.991 -175.728 -334.991 -11512 119.957 -175.453 135.46 -13393.5 GPRESSURE: 1082900 754.479 -148.312 -28.2115 -271.481 958.717 215.58 -55.8541 28.7429 -1195.57 PRESSAVG: 1082900 570.994 -138.07 5.12583 -138.07 600.119 20.1269 6.52829 31.5283 -1201.75 GPRESSAVG: 1082900 572.267 -128.907 2.62978 -139.406 589.488 16.6026 3.50131 32.0204 -1197.41 ENERGY: 1082900 6430.7490 12399.1172 5052.4007 240.7989 -113426.4347 1272.0339 1.4926 0.0000 35500.0074 -52529.8351 311.0290 -88029.8425 -52339.6051 310.7593 -12221.5593 172.5410 455796.1490 -10.2131 -11.8856 SMD 1083000 -14.6432 -9.34611 -5.36207 0 0 -31.2403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1083000 -11000.6 -244.805 -130.019 -244.805 -11613.9 -96.8872 -130.598 -83.7399 -13225.2 GPRESSURE: 1083000 1031.67 -75.0701 -70.3494 -227.058 497.34 -87.3288 -17.5225 -51.4269 -1264.9 PRESSAVG: 1083000 682.589 -60.0527 -55.6375 -60.0527 694.708 25.4899 -56.955 39.1439 -1294.86 GPRESSAVG: 1083000 676.816 -60.5549 -52.3241 -56.069 696.979 18.7303 -53.712 29.5906 -1306.89 TIMING: 1083000 CPU: 24722.5, 0.0228195/step Wall: 24722.5, 0.0228195/step, 31.1676 hours remaining, 176.097656 MB of memory 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 6340.7614 12305.6078 5071.4665 261.6433 -113306.3286 1273.2373 2.1682 0.0000 35500.7524 -52550.6918 311.0355 -88051.4441 -52360.4099 311.0601 -11946.5410 88.0346 455763.6255 27.4801 22.3025 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 -14.4915 -9.03948 -5.74172 0 -0 100.301 PRESSURE: 1083100 -11036.9 -114.445 -295.251 -114.445 -11168.7 456.098 -310.731 471.96 -12809.8 GPRESSURE: 1083100 1018.78 15.989 -180.854 -91.3849 913.659 134.771 -106.677 228.967 -635.698 PRESSAVG: 1083100 656.609 -47.0149 -72.4717 -47.0149 615.448 150.161 -80.8301 165.209 -1255.66 GPRESSAVG: 1083100 665.855 -57.3287 -64.3057 -52.4759 612.558 154.263 -83.7015 163.882 -1246.62 ENERGY: 1083100 6436.5519 12355.7823 5041.8833 244.5082 -113038.7403 1083.4943 3.9951 0.0000 35324.1453 -52548.3799 309.4882 -87872.5252 -52366.0312 310.4438 -11671.8030 432.2485 455328.1327 5.4663 10.5978 SMD 1083200 -14.2685 -8.84743 -5.61985 0 -0 57.6156 PRESSURE: 1083200 -11524.9 419.667 -68.2835 419.667 -11640.9 290.7 -74.7995 302.914 -13666.6 GPRESSURE: 1083200 432.36 343.442 52.2714 223.258 386.298 46.0873 -14.175 -88.7245 -1508.83 PRESSAVG: 1083200 679.03 -18.9991 122.789 -18.9991 533.188 139.195 112.187 149.163 -1170.76 GPRESSAVG: 1083200 675.224 -15.9414 124.246 -14.1767 538.961 145.943 97.0571 148.693 -1170.58 ENERGY: 1083200 6470.0661 12277.0862 5023.3071 249.3323 -113286.1371 1305.7750 2.4529 0.0000 35304.0884 -52654.0290 309.3125 -87958.1174 -52467.2557 310.3751 -12277.5070 -230.0570 455734.0328 13.8193 14.5363 SMD 1083300 -13.7325 -9.20168 -5.20334 0 0 -87.4237 PRESSURE: 1083300 -11191.4 299.006 -101.817 299.006 -11659.3 136.52 -103.481 140.824 -13384.4 GPRESSURE: 1083300 667.056 -20.7287 -38.1304 -181.535 350.165 -7.02957 -56.1196 -62.0635 -1494.97 PRESSAVG: 1083300 688.093 -41.6039 13.4645 -41.6039 605.766 180.2 9.43103 190.777 -1344.22 GPRESSAVG: 1083300 680.677 -44.4612 14.9465 -44.5785 602.742 176.487 12.767 200.56 -1343.07 ENERGY: 1083300 6361.5502 12272.3331 5100.6901 256.5261 -113149.2896 1288.6047 1.8023 0.0000 35233.5600 -52634.2231 308.6945 -87867.7831 -52445.8770 310.2140 -12078.3687 -159.2487 456562.7377 -16.7873 -19.8827 SMD 1083400 -13.2842 -8.46251 -5.29735 0 0 -55.1158 PRESSURE: 1083400 -11528.8 194.09 -49.2315 194.09 -11566.1 192.931 -55.9981 204.135 -13423.6 GPRESSURE: 1083400 884.85 -69.0135 32.3153 13.0151 739.988 117.315 135.973 -12.0747 -989.804 PRESSAVG: 1083400 650.147 13.3102 33.4294 13.3102 676.336 124.258 31.05 132.071 -1244.81 GPRESSAVG: 1083400 667.136 18.7563 35.5801 13.3584 684.526 120.716 33.1735 128.266 -1241.04 ENERGY: 1083400 6386.7634 12229.4703 5000.6033 255.8078 -113055.1522 1209.8457 3.4892 0.0000 35387.2564 -52581.9162 310.0411 -87969.1726 -52402.5698 310.0455 -12172.8345 211.6783 456763.0030 27.2231 36.8725 SMD 1083500 -13.6319 -8.49738 -5.59495 0 -0 47.9245 PRESSURE: 1083500 -10934.8 64.621 -102.534 64.621 -11976.1 229.288 -104.483 241.687 -13385.9 GPRESSURE: 1083500 1032.72 -129.386 95.9986 -37.2088 395.312 227.54 -13.8457 97.7834 -1211.61 PRESSAVG: 1083500 675.682 -116.204 -104.282 -116.204 575.707 173.36 -109.217 188.184 -1243.29 GPRESSAVG: 1083500 676.478 -114.505 -109.002 -118.768 575.42 170.059 -106.621 179.784 -1238.68 ENERGY: 1083500 6411.2657 12252.9710 5077.4756 274.0805 -112911.5039 1219.1069 4.0524 0.0000 35266.6509 -52405.9010 308.9845 -87672.5518 -52223.3473 310.1494 -12098.9427 72.1432 456130.8704 2.6989 4.4052 SMD 1083600 -14.5583 -9.08762 -5.72767 0 -0 93.6822 PRESSURE: 1083600 -11701.5 -1.2131 58.4138 -1.2131 -11133.1 320.452 56.7845 327.155 -13751.4 GPRESSURE: 1083600 820.608 -274.125 148.128 -151.184 888.676 150.676 127.78 270.514 -1139.7 PRESSAVG: 1083600 764.917 -12.1313 123.739 -12.1313 595.959 106.089 121.458 114.187 -1348.09 GPRESSAVG: 1083600 753.034 -11.6179 116.419 -13.5737 593.952 114.847 118.327 112.867 -1352.78 ENERGY: 1083600 6375.1835 12287.6726 4980.4682 244.1416 -113304.6800 1463.7560 3.1605 0.0000 35345.3336 -52604.9639 309.6738 -87950.2974 -52426.1955 310.7305 -12195.3636 189.8621 455679.2897 4.2632 -1.9315 SMD 1083700 -15.2591 -9.55307 -5.34777 0 0 -38.641 PRESSURE: 1083700 -11874.9 -36.2266 179.692 -36.2266 -12060.6 -30.5049 180.555 -39.2576 -13940.7 GPRESSURE: 1083700 759.799 -38.7924 95.061 5.96622 311.178 -109.123 375.873 -109.377 -1513.82 PRESSAVG: 1083700 849.212 -117.631 105.477 -117.631 596.453 83.7726 106.372 81.1407 -1382.62 GPRESSAVG: 1083700 850.528 -118.986 112.436 -106.673 586.958 80.9722 104.286 88.9805 -1388.35 ENERGY: 1083700 6406.6180 12228.7914 5102.1833 246.6153 -113265.2194 1190.1932 2.5867 0.0000 35527.6328 -52560.5986 311.2710 -88088.2314 -52378.6986 311.6529 -12625.3907 -147.6130 456421.5708 21.0145 16.3787 SMD 1083800 -14.8908 -9.46143 -4.86578 0 0 -206.428 PRESSURE: 1083800 -11823 -377.277 228.341 -377.277 -11720.5 7.3611 237.252 -0.998053 -13645.2 GPRESSURE: 1083800 147.291 -269.747 223.069 -93.7485 188.093 -102.686 267.195 -116.892 -1742.79 PRESSAVG: 1083800 773.162 23.0287 215.686 23.0287 532.422 120.195 219.91 107.83 -1340.28 GPRESSAVG: 1083800 775.007 24.3305 210.778 19.3477 535.175 121.886 223.3 107.961 -1345.52 ENERGY: 1083800 6393.7324 12415.9544 5121.8746 255.9160 -113047.2651 1187.5404 2.8064 0.0000 35125.0281 -52544.4128 307.7437 -87669.4409 -52355.6836 310.6582 -12396.2448 -469.1354 456719.1257 -11.5653 -11.7800 SMD 1083900 -14.4583 -9.31191 -5.03081 0 0 -149.445 PRESSURE: 1083900 -11347.6 -270.331 223.774 -270.331 -11843.1 -80.4214 238.58 -73.1753 -13215.4 GPRESSURE: 1083900 688.95 -115.784 166.649 -252.594 324.654 -64.3394 260.468 -107.133 -1437.81 PRESSAVG: 1083900 784.796 -133.444 226.214 -133.444 573.609 53.0704 238.5 49.3196 -1280.59 GPRESSAVG: 1083900 775.564 -132.076 229.568 -137.228 577.118 49.9355 237.805 45.6569 -1273.94 ENERGY: 1083900 6370.3844 12287.5090 5075.2781 276.2368 -112956.6435 1129.9757 3.0392 0.0000 35280.4845 -52533.7359 309.1057 -87814.2203 -52342.1922 310.5815 -12135.3759 -141.4010 456204.2801 25.9373 26.2463 SMD 1084000 -14.7891 -9.1737 -5.84479 0 -0 132.98 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1084000 -11290.9 -293.349 615.347 -293.349 -11248.4 12.5317 619.416 16.0286 -12828 GPRESSURE: 1084000 1009.99 -282.97 624.27 -305.348 827.51 121.602 359.87 30.5106 -773.179 PRESSAVG: 1084000 755.431 -132.077 240.527 -132.077 579.355 35.5634 248.281 40.2516 -1378.84 GPRESSAVG: 1084000 767.286 -139.89 241.799 -130.661 576.584 45.6031 246.049 46.0348 -1375.32 TIMING: 1084000 CPU: 24745.3, 0.0228122/step Wall: 24745.3, 0.0228122/step, 31.1513 hours remaining, 176.097656 MB of memory 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 6350.0465 12346.6448 5081.9405 225.4696 -113419.9022 1563.1092 3.3553 0.0000 35354.9752 -52494.3612 309.7583 -87849.3364 -52313.7691 310.4759 -11789.1322 354.7745 455788.2182 -14.6848 -10.4836 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 -14.5018 -9.24694 -5.72656 0 -0 91.559 PRESSURE: 1084100 -11450 -157.492 2.38125 -157.492 -11621.1 -38.9475 10.7174 -41.0729 -13511.6 GPRESSURE: 1084100 700.23 -170.017 43.819 -279.373 548.174 0.366682 -5.73341 21.9866 -1380.73 PRESSAVG: 1084100 776.46 -113.343 224.956 -113.343 574.443 39.6614 231.46 41.9548 -1399.4 GPRESSAVG: 1084100 765.407 -115.595 215.483 -114.944 581.72 35.405 235.935 37.6416 -1395.55 ENERGY: 1084100 6346.2731 12242.2475 5129.4865 258.2893 -113134.1839 1122.0037 3.4801 0.0000 35544.0052 -52488.3986 311.4145 -88032.4038 -52300.3863 310.5257 -12194.2361 -44.1079 455389.2813 -16.1664 -16.1413 SMD 1084200 -14.1629 -9.57362 -5.45925 0 0 -1.64881 PRESSURE: 1084200 -11827.4 2.49788 57.5334 2.49788 -11501 5.81765 53.0514 8.09344 -13935.3 GPRESSURE: 1084200 538 -2.03158 171.796 28.7718 583.234 -11.9027 89.1893 61.8684 -1308.1 PRESSAVG: 1084200 644.614 -97.0247 173.212 -97.0247 679.197 -47.942 174.31 -46.9019 -1298.76 GPRESSAVG: 1084200 655.802 -86.7858 173.445 -99.8253 670.856 -53.7767 171.831 -45.942 -1304.1 ENERGY: 1084200 6461.8008 12342.0380 5105.5404 244.4345 -112966.4724 1147.4526 3.2024 0.0000 35111.6272 -52550.3765 307.6262 -87662.0037 -52367.4261 310.1968 -12421.2275 -62.2889 454988.9062 8.3504 7.5184 LDB: ============= START OF LOAD BALANCING ============== 24758.6 LDB: ============== END OF LOAD BALANCING =============== 24758.6 SMD 1084300 -14.2467 -9.75755 -5.18034 0 0 -98.8893 PRESSURE: 1084300 -11092.7 53.8216 141.988 53.8216 -12058.7 -84.45 147.029 -79.3337 -13213.7 GPRESSURE: 1084300 983.036 9.88 81.9238 -52.2539 483.537 -100.289 233.308 -54.7265 -1011.62 PRESSAVG: 1084300 674.472 5.56412 66.3361 5.56412 575.043 2.45824 63.6821 5.90005 -1178.49 GPRESSAVG: 1084300 663.043 5.50076 71.5013 6.40789 588.273 7.41397 64.5875 12.1975 -1182.07 ENERGY: 1084300 6414.0265 12177.5614 5115.4779 235.9074 -112888.9234 991.4662 3.4107 0.0000 35371.1914 -52579.8820 309.9004 -87951.0734 -52391.5280 310.6264 -12121.6937 151.6506 454481.2014 23.6745 23.0807 LDB: ============= START OF LOAD BALANCING ============== 24760.9 LDB: TIME 24760.9 LOAD: AVG 1.5655 MAX 1.61186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28742 LDB: TIME 24760.9 LOAD: AVG 1.5655 MAX 1.61186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28742 LDB: ============== END OF LOAD BALANCING =============== 24760.9 SMD 1084400 -14.4296 -9.72988 -5.14221 0 0 -112.485 PRESSURE: 1084400 -10787.7 -71.1181 -255.207 -71.1181 -11728.5 45.9456 -251.039 48.1072 -13267.7 GPRESSURE: 1084400 1154.37 -48.0087 -14.7745 9.15287 667.373 25.4047 -95.9184 -88.0637 -1127.62 PRESSAVG: 1084400 690.848 -46.7405 89.962 -46.7405 534.94 44.3493 96.2302 46.2696 -1343.32 GPRESSAVG: 1084400 692.145 -50.0848 93.8893 -49.9135 521.56 45.8387 96.0361 51.1577 -1340.34 ENERGY: 1084400 6319.6208 12214.2646 5083.0995 247.2915 -113324.4225 1368.4505 4.3781 0.0000 35474.1007 -52613.2168 310.8020 -88087.3175 -52429.7266 310.2441 -11927.9722 231.3758 454591.7194 -39.1765 -42.2120 SMD 1084500 -14.6425 -9.70585 -5.0676 0 0 -138.748 PRESSURE: 1084500 -11157.5 258.072 272.064 258.072 -11603.8 33.3856 278.54 39.4797 -13410 GPRESSURE: 1084500 687.911 78.7723 259.645 -15.1564 584.996 -11.9326 310.89 18.567 -1334.1 PRESSAVG: 1084500 791.67 -54.9202 -20.8017 -54.9202 484.687 -13.8849 -14.4692 -10.0015 -1263.1 GPRESSAVG: 1084500 791.265 -55.059 -18.463 -51.9962 488.068 -15.5094 -12.1465 -10.2545 -1262.16 ENERGY: 1084500 6378.1197 12280.7245 5083.8762 251.6141 -112933.0493 1018.3995 3.4259 0.0000 35295.0236 -52621.8657 309.2330 -87916.8893 -52440.0687 310.6870 -12057.1265 -20.3989 455667.2896 4.4199 5.7239 SMD 1084600 -14.96 -9.39727 -5.34371 0 0 -43.1781 PRESSURE: 1084600 -11803.3 108.7 313.925 108.7 -11608.5 -107.997 313.807 -102.499 -14002.8 GPRESSURE: 1084600 402.534 25.2855 265.292 72.1708 706.967 -317.562 132.308 -120.444 -1904.62 PRESSAVG: 1084600 597.977 -50.993 49.5311 -50.993 700.846 -15.7449 54.2135 -7.83804 -1216 GPRESSAVG: 1084600 606.815 -50.1109 54.2336 -41.2596 706.333 -14.0338 42.0107 -11.6251 -1221.79 ENERGY: 1084600 6398.9698 12208.7382 5077.4598 239.2138 -113096.5357 1163.3898 2.4948 0.0000 35314.8148 -52691.4548 309.4064 -88006.2696 -52497.3496 310.4265 -12471.5258 -265.0393 455919.7722 27.6073 30.4539 SMD 1084700 -14.9643 -9.59993 -5.57986 0 -0 38.5111 PRESSURE: 1084700 -11532.8 201.457 140.195 201.457 -11269 244.769 139.997 262.27 -13495.6 GPRESSURE: 1084700 764.641 134.707 395.737 186.697 968.136 163.479 227.716 157.628 -1485.46 PRESSAVG: 1084700 600.966 -49.1203 0.126466 -49.1203 637.514 0.404104 0.627274 9.48699 -1332.01 GPRESSAVG: 1084700 600.441 -54.6064 -4.76936 -52.9775 630.121 6.16209 11.1349 5.4078 -1325.82 ENERGY: 1084700 6394.0821 12347.0185 5039.0664 259.0610 -113013.5415 1132.6477 2.9255 0.0000 35118.1127 -52720.6276 307.6831 -87838.7403 -52536.2897 310.1345 -12099.1464 82.4401 455233.7628 -31.1763 -31.7522 SMD 1084800 -14.8626 -9.99574 -5.71781 0 -0 86.0874 PRESSURE: 1084800 -11427.5 221.66 -224.421 221.66 -11041.2 -275.129 -226.807 -256.33 -13896.6 GPRESSURE: 1084800 605.094 179.3 -123.383 110.877 941 -282.908 -256.044 -175.657 -1688.26 PRESSAVG: 1084800 579.947 -41.5939 -10.3346 -41.5939 596.91 -62.4288 -12.0711 -46.0918 -1208.66 GPRESSAVG: 1084800 579.184 -27.7187 -14.332 -45.0697 600.2 -75.7133 -9.09213 -43.4012 -1214.37 ENERGY: 1084800 6312.5154 12336.6026 5076.1384 251.4817 -113318.3743 1263.6532 3.5926 0.0000 35287.2550 -52787.1354 309.1650 -88074.3904 -52599.7477 309.7711 -12121.7912 -47.3881 454813.1242 -10.6005 -11.6611 SMD 1084900 -14.7839 -9.3747 -5.34857 0 0 -42.5326 PRESSURE: 1084900 -12039.1 -42.5434 -190.944 -42.5434 -11299.9 -44.6911 -198.36 -32.3331 -13559.9 GPRESSURE: 1084900 214.888 48.1669 -234.413 -97.098 599.507 103.658 -206.593 30.9434 -1288.6 PRESSAVG: 1084900 604.929 3.05011 -11.247 3.05011 715.129 50.6752 -14.3501 66.9171 -1243.46 GPRESSAVG: 1084900 600.758 5.43093 -21.2251 0.829122 713.531 51.184 -21.3999 63.3516 -1236.94 ENERGY: 1084900 6430.4573 12122.1983 5096.5207 281.5661 -113118.3241 1026.1790 3.4639 0.0000 35325.4204 -52832.5184 309.4994 -88157.9388 -52648.2327 309.7327 -12299.5916 -158.0693 455242.6408 25.5328 25.7832 SMD 1085000 -14.3282 -9.24121 -4.89351 0 0 -200.965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1085000 -11915.4 -450.57 25.0874 -450.57 -11621.3 -200.067 27.9086 -190.76 -13027.9 GPRESSURE: 1085000 733.308 -144.744 -29.8528 -276.38 604.289 -247.139 -31.5158 -119.772 -1005.92 PRESSAVG: 1085000 582.157 -93.4282 -25.4576 -93.4282 679.648 -13.3998 -25.3555 0.656248 -1195.72 GPRESSAVG: 1085000 594.449 -101.399 -8.24132 -90.3243 680.765 -13.5357 -36.6376 -3.25518 -1196.33 TIMING: 1085000 CPU: 24768.2, 0.0229134/step Wall: 24768.2, 0.0229134/step, 31.2832 hours remaining, 176.097656 MB of memory 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 6387.6602 12170.0862 5077.5630 253.2532 -113356.6997 1443.0391 1.5462 0.0000 35185.9522 -52837.5996 308.2774 -88023.5517 -52655.7134 309.6084 -12188.2028 110.5603 454589.6022 22.0270 26.2939 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 -14.1318 -9.57264 -5.01396 0 0 -159.468 PRESSURE: 1085100 -11724.6 -54.8853 133.138 -54.8853 -11388.1 78.9694 135.59 90.8694 -13218.2 GPRESSURE: 1085100 733.485 -33.3122 62.8248 55.7735 834.376 179.24 124.125 57.8295 -1081.29 PRESSAVG: 1085100 476.404 -149.433 54.4789 -149.433 690.521 -7.07162 57.6391 -0.264207 -1291.49 GPRESSAVG: 1085100 466.382 -140.378 40.9259 -157.616 694.716 -7.25888 70.5373 0.768906 -1293.53 ENERGY: 1085100 6428.8473 12215.3669 5056.5838 249.9243 -113268.0210 1273.5229 2.2831 0.0000 35206.8601 -52834.6328 308.4606 -88041.4928 -52650.1879 309.6718 -12110.2933 162.1911 455183.9301 -41.5232 -44.1449 SMD 1085200 -14.2216 -9.84368 -5.57037 0 -0 33.4773 PRESSURE: 1085200 -12361.1 45.6452 60.9089 45.6452 -11403.2 15.3803 66.0015 28.8652 -13175.5 GPRESSURE: 1085200 500.432 -13.5168 -47.8388 100.764 836.723 31.615 284.246 44.3391 -832.659 PRESSAVG: 1085200 610.131 -104.676 69.4965 -104.676 752.934 113.808 74.6346 126.226 -1274.38 GPRESSAVG: 1085200 603.94 -115.489 73.5558 -97.2056 752.174 116.706 86.9311 130.313 -1268.41 ENERGY: 1085200 6512.9821 12189.5009 5051.7223 245.9581 -113364.3770 1413.7054 2.8136 0.0000 35060.1908 -52887.5036 307.1756 -87947.6945 -52705.0190 308.4509 -12313.2812 168.1654 455803.0791 29.5610 29.2335 SMD 1085300 -14.3607 -9.43744 -5.77872 0 -0 105.51 PRESSURE: 1085300 -12117.2 -394.452 247.968 -394.452 -11298.8 19.644 252.164 38.9887 -13687.2 GPRESSURE: 1085300 434.808 -350.603 414.712 -264.302 1095.46 72.619 100.393 -169.571 -1139.21 PRESSAVG: 1085300 563.634 -129.043 110.771 -129.043 756.331 -5.19019 114.745 10.7873 -1397.58 GPRESSAVG: 1085300 567.965 -116.292 114.177 -131.742 750.105 -8.66945 107.935 12.8736 -1403.12 ENERGY: 1085300 6369.6120 12208.8795 5057.0266 240.6144 -113245.9224 1194.4963 4.5310 0.0000 35338.8666 -52831.8961 309.6172 -88170.7627 -52647.5878 309.1337 -12367.7167 130.3529 454828.1787 -25.8723 -28.3515 SMD 1085400 -14.2284 -9.18265 -5.62981 0 -0 53.4338 PRESSURE: 1085400 -11132.9 -42.2042 -58.0139 -42.2042 -11141.9 300.524 -56.1964 323.594 -12925.5 GPRESSURE: 1085400 741.014 -111.7 -16.6435 -146.716 973.039 112.422 91.1269 202.139 -831.411 PRESSAVG: 1085400 602.561 -169.272 59.5691 -169.272 720.554 32.4261 62.749 53.2984 -1265.19 GPRESSAVG: 1085400 600.401 -183.165 66.2309 -159.358 718.177 36.0288 50.3747 56.4 -1267.95 ENERGY: 1085400 6314.8782 12143.5243 5045.5730 236.0291 -112987.3127 1100.9479 4.2376 0.0000 35266.5675 -52875.5551 308.9837 -88142.1226 -52685.0353 308.3561 -11733.4436 294.2142 454209.7750 19.3072 16.8761 SMD 1085500 -14.4095 -9.15731 -5.60027 0 -0 42.8218 PRESSURE: 1085500 -10765.7 133.099 21.9784 133.099 -11623.6 -211.109 30.166 -193.228 -13706.2 GPRESSURE: 1085500 1054.47 14.8806 155.537 -182.575 526.549 -73.3392 84.5134 -235.993 -1368.82 PRESSAVG: 1085500 591.106 -156.279 34.7273 -156.279 675.727 -53.599 40.0287 -32.5224 -1280.22 GPRESSAVG: 1085500 593.182 -156.067 19.4589 -166.91 671.778 -52.6077 53.7108 -29.4126 -1273.66 ENERGY: 1085500 6427.4158 12233.0036 5013.4444 273.9256 -113257.9879 1193.4139 3.8622 0.0000 35200.1646 -52912.7578 308.4019 -88112.9224 -52728.8926 309.1815 -12031.8408 70.7350 453935.4293 -4.4615 -2.8993 SMD 1085600 -14.5352 -9.09309 -5.38476 0 0 -32.3914 PRESSURE: 1085600 -11095.1 4.49376 54.4213 4.49376 -11913.5 37.3349 62.5738 57.3298 -13505.7 GPRESSURE: 1085600 627.103 -85.2718 221.536 -93.7148 322.922 211.649 182.353 -51.1041 -1418.18 PRESSAVG: 1085600 607.989 -174.085 94.7343 -174.085 513.048 50.0369 102.766 70.3535 -1199.24 GPRESSAVG: 1085600 613.229 -167.473 94.7245 -174.523 519.187 44.9747 93.4777 60.928 -1206.5 ENERGY: 1085600 6342.9091 12284.9887 5063.5721 241.9268 -113482.3483 1309.0310 3.0492 0.0000 35296.3893 -52940.4821 309.2450 -88236.8714 -52750.6843 308.6894 -12171.4357 -156.0508 454923.1188 -26.0689 -24.6955 SMD 1085700 -14.4381 -9.32374 -5.6245 0 -0 50.5465 PRESSURE: 1085700 -11450.4 -210.573 175.911 -210.573 -11298.3 -83.5779 183.738 -67.8737 -12943.7 GPRESSURE: 1085700 540.929 -124.918 261.171 81.7564 699.346 -84.5619 284.982 117.209 -1065.07 PRESSAVG: 1085700 645.638 -152.516 197.397 -152.516 575.181 18.6142 207.488 38.6616 -1215.54 GPRESSAVG: 1085700 637.624 -154.427 208.961 -138.684 579.419 33.4149 196.324 34.9881 -1215.39 ENERGY: 1085700 6267.8296 12218.1929 5127.6937 234.8517 -113153.2446 1166.3900 1.7003 0.0000 35178.2180 -52958.3685 308.2097 -88136.5864 -52776.1778 309.1479 -11897.4398 58.4021 454625.6510 1.7597 0.5498 SMD 1085800 -14.5783 -9.07552 -5.65814 0 -0 61.8849 PRESSURE: 1085800 -11433.7 23.1678 280.04 23.1678 -11729.3 377.339 284.579 389.334 -13369.9 GPRESSURE: 1085800 657.029 -13.4674 195.698 -159.431 611.869 111.42 253.913 390.803 -1149.28 PRESSAVG: 1085800 652.311 -31.4248 240.977 -31.4248 587.91 17.0951 244.13 29.5962 -1177.74 GPRESSAVG: 1085800 658.534 -33.7403 242.154 -38.1398 593.645 7.68466 254.072 36.517 -1171.78 ENERGY: 1085800 6432.6817 12171.0876 5072.8703 247.9888 -113462.2684 1277.8754 2.2301 0.0000 35311.7363 -52945.7980 309.3795 -88257.5343 -52761.9287 308.7813 -12177.6192 39.8714 453776.4135 20.8274 26.8000 SMD 1085900 -14.49 -9.23419 -5.37932 0 0 -35.3217 PRESSURE: 1085900 -12325 41.0336 10.6635 41.0336 -11477.7 224.548 20.7289 244.348 -13770.1 GPRESSURE: 1085900 188.998 0.0559827 11.2758 -5.63839 516.06 350.457 124.512 268.111 -1547.18 PRESSAVG: 1085900 562.717 -119.675 123.346 -119.675 635.578 19.4605 129.926 36.9426 -1186.63 GPRESSAVG: 1085900 568.804 -121.301 112.338 -128.315 630.889 17.3093 139.94 40.4875 -1195.76 ENERGY: 1085900 6431.6016 12172.2302 5093.5950 241.8520 -113012.6393 953.7457 3.6222 0.0000 35026.4452 -53089.5473 306.8799 -88115.9925 -52904.5645 308.1617 -12524.2639 -280.7073 455964.9597 3.8885 1.3105 SMD 1086000 -14.4185 -9.15736 -5.15761 0 0 -112.69 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1086000 -11601.6 322.849 227.9 322.849 -11272.9 -58.3358 241.82 -39.3715 -13628.4 GPRESSURE: 1086000 688.368 53.4757 89.935 172.301 893.915 60.5824 14.7434 185.669 -1378.23 PRESSAVG: 1086000 660.289 16.1891 102.334 16.1891 662.992 -5.5738 115.599 10.5329 -1274.19 GPRESSAVG: 1086000 659.445 18.882 103.769 15.4114 663.299 -3.73012 107.547 8.2151 -1268.43 TIMING: 1086000 CPU: 24791, 0.0227735/step Wall: 24791, 0.0227735/step, 31.0859 hours remaining, 176.097656 MB of memory 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 6377.5146 12194.6145 5045.2764 237.0339 -113550.9577 1429.0141 2.2427 0.0000 35163.1379 -53102.1236 308.0775 -88265.2615 -52911.9633 308.2170 -12167.6365 68.0161 455445.8501 16.3631 18.1047 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 -14.8332 -9.54238 -5.84682 0 -0 126.391 PRESSURE: 1086100 -12047.9 387.92 -47.5374 387.92 -11297.9 -169.2 -36.557 -162.986 -13385.7 GPRESSURE: 1086100 413.945 70.4764 102.607 227.193 830.931 -28.7633 48.9275 11.3445 -1247.8 PRESSAVG: 1086100 624.547 -22.166 159.266 -22.166 621.678 -91.0252 172.362 -79.6714 -1347.1 GPRESSAVG: 1086100 617.917 -25.691 163.246 -28.3263 619.172 -84.7151 183.952 -79.2139 -1341.95 ENERGY: 1086100 6424.4673 12239.3323 5035.1089 240.9855 -113515.9148 1334.4103 2.1424 0.0000 35151.0611 -53088.4071 307.9717 -88239.4682 -52903.0610 308.6782 -12243.8351 -0.9763 455414.2927 -33.6235 -34.9525 SMD 1086200 -14.9608 -9.87933 -5.78484 0 -0 104.512 PRESSURE: 1086200 -11741.8 25.4841 196.041 25.4841 -11590.5 -199.234 206.349 -192.818 -14317.2 GPRESSURE: 1086200 344.245 -181.209 130.254 -84.6894 634.479 -93.8182 194.412 -178.912 -1842.86 PRESSAVG: 1086200 507.618 12.8516 189.577 12.8516 809.224 -67.7903 197.866 -61.4346 -1279.92 GPRESSAVG: 1086200 509.604 14.1398 187.95 23.4792 808.059 -76.6775 194.131 -65.7806 -1283.13 ENERGY: 1086200 6540.7764 12069.0921 5050.2212 250.0401 -113530.3027 1173.6724 2.7757 0.0000 35275.2992 -53168.4255 309.0602 -88443.7247 -52981.7255 309.1260 -12549.8205 -288.0437 455322.8788 12.3076 11.5094 SMD 1086300 -15.2895 -10.1403 -5.28671 0 0 -68.8835 PRESSURE: 1086300 -11161.7 -119.22 560.574 -119.22 -11304.9 -315.594 566.025 -300.675 -13299.3 GPRESSURE: 1086300 1100.44 -328.915 544.024 -154.5 864.296 -245.898 485.5 -102.684 -1051.43 PRESSAVG: 1086300 549.009 24.507 165.484 24.507 689.783 20.5915 174.311 30.9497 -1321.94 GPRESSAVG: 1086300 544.772 21.4995 167.856 27.3242 697.886 22.0516 167.979 22.2335 -1323.82 ENERGY: 1086300 6382.8000 12201.6652 5131.1898 221.6089 -113520.5205 1245.4204 1.6661 0.0000 35243.6555 -53092.5146 308.7830 -88336.1702 -52908.2333 308.8772 -11921.9466 304.4342 455575.4825 -27.7146 -27.0545 SMD 1086400 -15.3514 -9.89053 -4.9906 0 0 -172.1 PRESSURE: 1086400 -11376.3 -203.111 134.192 -203.111 -11120.8 -164.729 141.012 -158.758 -13255 GPRESSURE: 1086400 605.323 -412.861 69.1285 -107.351 729.805 -120.849 106.334 -133.755 -1142.69 PRESSAVG: 1086400 581.343 57.1747 196.499 57.1747 816.745 67.7123 201.6 78.6952 -1425.03 GPRESSAVG: 1086400 589.112 54.7209 187.985 58.8202 805.398 67.6587 207.433 91.794 -1423.78 ENERGY: 1086400 6312.1318 12367.3631 5059.1339 242.6101 -113391.3335 1153.5053 2.0948 0.0000 35155.1101 -53099.3843 308.0072 -88254.4944 -52914.2839 308.8115 -11917.3630 64.1463 456421.8373 -8.9817 -9.7580 SMD 1086500 -15.4237 -10.2662 -5.19313 0 0 -102.088 PRESSURE: 1086500 -10934.7 -35.7367 743.297 -35.7367 -11627.3 -146.242 754.761 -142.25 -14053.3 GPRESSURE: 1086500 1086.1 -99.3807 585.863 -177.7 654.418 141.359 368.974 -43.5089 -1587.56 PRESSAVG: 1086500 776.917 -47.9568 209.246 -47.9568 647.87 -33.0816 219.346 -26.5076 -1446.13 GPRESSAVG: 1086500 773.459 -39.2783 211.975 -62.4564 656.694 -35.2268 214.533 -32.9971 -1448.75 ENERGY: 1086500 6413.6579 12155.1356 5021.8447 243.2394 -113581.7838 1345.3929 2.9384 0.0000 35338.4144 -53061.1604 309.6132 -88399.5748 -52875.3861 308.8733 -12205.1161 50.9878 455690.3202 -7.1154 -6.1988 SMD 1086600 -14.9195 -10.0187 -5.07429 0 0 -143.721 PRESSURE: 1086600 -11738.7 -98.6749 520.031 -98.6749 -11444.3 -412.835 536.866 -403.756 -13919.6 GPRESSURE: 1086600 542.623 62.3447 221.672 -30.4485 664.394 -118.279 227.758 -370.275 -1181.91 PRESSAVG: 1086600 709.331 -62.2593 176.528 -62.2593 602.182 7.54426 190.544 11.3388 -1327.04 GPRESSAVG: 1086600 718.907 -68.015 185.163 -51.265 600.912 16.0047 187.315 9.73922 -1321.71 ENERGY: 1086600 6369.8260 12339.4699 4993.1668 273.7448 -113703.7422 1464.5702 2.6120 0.0000 35149.0275 -53111.3251 307.9539 -88260.3526 -52923.1731 308.9849 -12367.5488 8.3672 456327.2558 -5.1773 -0.6294 SMD 1086700 -14.6532 -9.92318 -5.10501 0 0 -133.396 PRESSURE: 1086700 -10682.6 -179.945 252.041 -179.945 -11938.9 192.957 262.177 210.216 -13928.7 GPRESSURE: 1086700 944.949 -100.5 92.4596 -86.0631 458.385 167.334 -46.5789 76.0746 -1517.08 PRESSAVG: 1086700 691.539 -19.6814 153.669 -19.6814 763.307 -93.6099 167.241 -74.3507 -1438.22 GPRESSAVG: 1086700 687.718 -19.6594 152.628 -25.3744 760.372 -103.64 171.345 -72.2881 -1438.64 ENERGY: 1086700 6379.5194 12183.0801 5014.1598 259.0063 -113572.2889 1341.0678 2.8580 0.0000 35256.2533 -53136.3443 308.8934 -88392.5975 -52945.7441 308.4481 -12183.4024 -37.9149 455630.7780 5.5407 3.1493 SMD 1086800 -14.4938 -9.66725 -5.47567 0 0 -4.97691 PRESSURE: 1086800 -11348 -261.331 191.27 -261.331 -11122.6 -167.691 196.175 -147.104 -13015.9 GPRESSURE: 1086800 1056.06 -255.651 258.774 -172.837 1083.58 -58.6751 -8.33221 11.7008 -983.223 PRESSAVG: 1086800 582.183 -26.9724 128.332 -26.9724 830.96 64.9844 138.475 84.8701 -1384.97 GPRESSAVG: 1086800 577.967 -20.2156 128.383 -21.0833 837.484 69.7489 139.121 87.5347 -1385.79 ENERGY: 1086800 6382.5413 12188.0217 5066.1139 237.3782 -113509.8100 1424.6617 3.6896 0.0000 35029.4405 -53177.9632 306.9062 -88207.4037 -52990.6494 308.1919 -11828.8365 385.4696 455829.9093 9.3916 9.8864 SMD 1086900 -14.3954 -9.49375 -5.76431 0 -0 94.9456 PRESSURE: 1086900 -12198.2 -69.5175 -59.2818 -69.5175 -11565.4 39.0055 -58.4057 58.9734 -13530.4 GPRESSURE: 1086900 302.518 100.686 129.547 -112.089 808.837 221.641 60.3119 186.507 -1231.78 PRESSAVG: 1086900 644 -104.119 107.773 -104.119 721.671 -63.89 111.031 -44.6778 -1247.2 GPRESSAVG: 1086900 648.124 -111.814 106.803 -100.469 718.269 -73.9927 106.327 -43.0126 -1245.45 ENERGY: 1086900 6341.0906 12182.2167 4988.5113 250.2819 -113561.9707 1324.8302 2.7557 0.0000 35235.4258 -53236.8585 308.7109 -88472.2842 -53049.2266 307.9666 -12431.3265 -40.1416 457021.8721 39.4898 40.3135 SMD 1087000 -14.8385 -9.61145 -5.76318 0 -0 94.2081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1087000 -11348.4 -165.759 296.777 -165.759 -11326.3 -343.912 305.577 -325.511 -13090.8 GPRESSURE: 1087000 924.044 -10.6698 356.353 53.218 999.221 -205.214 395.723 -41.2516 -869.564 PRESSAVG: 1087000 625.202 -16.5741 105.832 -16.5741 655.475 33.6006 110.195 54.4127 -1213.24 GPRESSAVG: 1087000 626.275 -12.7085 104.959 -15.3378 643.312 49.041 109.952 46.9396 -1218.42 TIMING: 1087000 CPU: 24813.7, 0.0227885/step Wall: 24813.7, 0.0227885/step, 31.0999 hours remaining, 176.097656 MB of memory 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 6262.9286 12254.5495 5025.0397 239.8185 -113449.9799 1412.7535 2.2031 0.0000 35114.6252 -53138.0617 307.6525 -88252.6869 -52950.6384 307.9660 -11921.8331 351.2339 456084.8381 22.4776 17.0546 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 -14.6776 -9.73926 -5.30995 0 0 -63.5923 PRESSURE: 1087100 -11859.8 -79.3294 193.875 -79.3294 -11259.5 -133.787 202.987 -118.224 -13341.1 GPRESSURE: 1087100 357.765 133 132.39 83.5657 683.081 -110.56 232.505 -117.076 -1189.71 PRESSAVG: 1087100 611.687 -70.9231 199.832 -70.9231 659.851 -11.4936 210.058 3.23 -1201.81 GPRESSAVG: 1087100 607.966 -77.6693 204.006 -71.0143 664.491 -17.642 206.083 4.45409 -1202.68 ENERGY: 1087100 6419.4902 12222.2676 5055.2970 240.0502 -113541.7149 1480.9216 1.6180 0.0000 35058.4023 -53063.6681 307.1599 -88122.0704 -52883.1457 308.3661 -12153.4735 -49.6212 455966.9929 23.2435 23.2583 SMD 1087200 -14.581 -9.39585 -4.88284 0 0 -212.313 PRESSURE: 1087200 -11674 62.3571 444.429 62.3571 -11018.9 -103.862 455.296 -76.361 -13301.7 GPRESSURE: 1087200 618.609 49.6193 332.108 -12.2895 1037.8 213.596 300.34 133.758 -1018.94 PRESSAVG: 1087200 557.564 -20.4834 167.116 -20.4834 518.769 105.128 178.996 127.688 -1212.79 GPRESSAVG: 1087200 558.013 -13.2597 157.987 -19.7031 523.631 101.025 191.937 134.939 -1210.36 ENERGY: 1087200 6340.6066 12260.6902 5056.4470 236.4303 -113435.1130 1449.9244 2.5026 0.0000 35095.3552 -52993.1569 307.4837 -88088.5120 -52808.3848 309.0022 -11998.2279 212.4900 456918.4175 -45.4842 -42.9059 SMD 1087300 -14.5864 -9.78467 -5.4205 0 0 -25.8826 PRESSURE: 1087300 -12392.1 -240.56 330.136 -240.56 -11863.3 173.899 342.487 195.652 -14073.4 GPRESSURE: 1087300 138.51 -263.218 217.622 -299.92 188.221 1.34958 205.217 201.48 -1638.15 PRESSAVG: 1087300 531.966 -46.3876 236.631 -46.3876 700.33 68.3844 246.691 92.4732 -1216.62 GPRESSAVG: 1087300 531.617 -36.6877 238.612 -47.2201 701.418 73.6669 238.524 82.2471 -1213.37 ENERGY: 1087300 6442.2379 12324.2983 5029.2406 243.0789 -113285.7367 1108.9659 2.5807 0.0000 35140.8494 -52994.4849 307.8823 -88135.3344 -52811.7438 309.8190 -12776.2493 -437.1394 456137.8666 5.2258 6.5537 SMD 1087400 -14.6421 -9.3899 -5.83422 0 -0 117.496 PRESSURE: 1087400 -12060.8 409.327 362.942 409.327 -11814.9 48.6526 369.076 75.395 -13781.6 GPRESSURE: 1087400 349.083 267.069 318.12 48.6516 391.642 -24.7798 456.781 -2.85474 -1526.8 PRESSAVG: 1087400 630.008 16.5998 219.36 16.5998 784.861 -73.4885 228.865 -48.9334 -1375.41 GPRESSAVG: 1087400 630.482 1.72375 216.896 6.97875 784.194 -78.0867 237.253 -34.6257 -1377.2 ENERGY: 1087400 6374.8291 12191.2095 5019.8444 236.6717 -113578.2391 1429.2762 2.5160 0.0000 35248.4322 -53075.4601 308.8248 -88323.8923 -52889.7415 309.6611 -12552.4220 -262.0263 455847.3534 13.1533 12.4932 SMD 1087500 -14.587 -9.36288 -5.66283 0 -0 57.608 PRESSURE: 1087500 -11358.6 0.49157 -45.8765 0.49157 -11425 -47.9101 -42.7416 -22.606 -13366.7 GPRESSURE: 1087500 1037.48 61.8708 -120.986 101.191 1019.3 106.798 -127.838 -86.0342 -914.85 PRESSAVG: 1087500 671.571 27.887 247.091 27.887 714.579 -74.3826 253.412 -45.1225 -1369.66 GPRESSAVG: 1087500 662.551 39.4435 254.843 30.4341 714.376 -63.0829 249.036 -58.9159 -1366.98 ENERGY: 1087500 6349.7302 12221.2466 5026.2987 255.3176 -113514.3446 1523.2545 2.2926 0.0000 35073.5801 -53062.6243 307.2929 -88136.2043 -52881.9144 309.0383 -12050.0825 380.6436 455240.9132 5.4951 3.3152 SMD 1087600 -14.4468 -9.94981 -5.74796 0 -0 86.8336 PRESSURE: 1087600 -11926 -16.6252 613.403 -16.6252 -11306.3 -12.3166 620.471 10.1602 -13534.6 GPRESSURE: 1087600 759.877 48.3362 193.614 151.831 876.506 139.969 315.843 298.109 -1230.02 PRESSAVG: 1087600 597.99 45.1651 197.414 45.1651 689.903 -20.1436 201.749 4.87368 -1375.03 GPRESSAVG: 1087600 602.391 45.3865 190.03 50.3694 688.752 -20.2537 198.501 3.6895 -1376.92 ENERGY: 1087600 6285.6423 12275.4987 5067.2319 235.9905 -113797.3040 1514.0756 3.2250 0.0000 35357.0471 -53058.5929 309.7765 -88415.6400 -52874.0062 309.0227 -12255.6425 135.4532 455454.1764 -29.0449 -28.5910 SMD 1087700 -14.5442 -9.62522 -5.5043 0 -0 1.83951 PRESSURE: 1087700 -11397.4 -54.1372 265.971 -54.1372 -11276.2 419.585 270.359 434.204 -13061.2 GPRESSURE: 1087700 630.497 183.175 58.3721 10.4312 856.411 110.705 129.983 287.804 -896.419 PRESSAVG: 1087700 668.695 47.6383 252.244 47.6383 585.602 35.814 256.64 54.7996 -1259.73 GPRESSAVG: 1087700 666.065 39.9665 256.33 55.5684 578.307 25.1844 249.421 68.0623 -1259.16 ENERGY: 1087700 6332.2900 12251.8623 5039.1677 242.7688 -113486.3558 1340.0366 3.8582 0.0000 35205.0003 -53071.3720 308.4443 -88276.3722 -52881.6298 309.2178 -11911.5909 196.8300 456383.7459 -1.8105 -4.9292 SMD 1087800 -14.1826 -9.93766 -5.82169 0 -0 111.753 PRESSURE: 1087800 -11203.8 243.892 282.936 243.892 -11778.8 163.017 283.006 172.413 -14193.9 GPRESSURE: 1087800 480.527 156.042 118.19 334.323 320.157 -26.8418 229.672 -90.8925 -1891.48 PRESSAVG: 1087800 757.372 89.9771 211.212 89.9771 662.684 -49.4928 210.819 -39.1655 -1396.63 GPRESSAVG: 1087800 753.01 91.6389 215.229 74.6355 670.217 -48.5324 219.115 -45.0993 -1399.4 ENERGY: 1087800 6404.2092 12211.3260 5059.3581 244.8023 -113235.7339 1161.3450 1.9323 0.0000 35066.5215 -53086.2396 307.2311 -88152.7611 -52901.6095 308.7845 -12392.1797 -363.5996 455733.2802 7.8098 7.9411 SMD 1087900 -14.7148 -9.98052 -5.78068 0 -0 97.1579 PRESSURE: 1087900 -11510.3 118.521 255.017 118.521 -11299.7 252.522 257.45 262.946 -14378.4 GPRESSURE: 1087900 444.052 194.684 226.547 158.15 584.349 149.419 -17.0122 104.129 -1930.95 PRESSAVG: 1087900 686.331 130.988 230.694 130.988 739.026 -61.3344 229.45 -53.1034 -1408.51 GPRESSAVG: 1087900 696.571 136.641 224.222 124.648 732.811 -65.3419 220.867 -51.6667 -1404.87 ENERGY: 1087900 6473.8482 12173.6409 5044.2492 232.3812 -113277.7991 1031.0023 1.4058 0.0000 35267.2663 -53054.0052 308.9899 -88321.2715 -52870.7382 307.8486 -12396.1243 -300.8487 455588.4344 5.6146 8.1715 SMD 1088000 -15.4275 -9.57124 -5.29157 0 0 -73.1009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1088000 -10740.6 19.7197 448.796 19.7197 -10661.4 41.9148 458.092 53.8882 -13909.4 GPRESSURE: 1088000 1339.71 76.6736 232.99 66.5361 1427.61 -47.1444 388.737 -41.2349 -1457.54 PRESSAVG: 1088000 753.008 -9.13902 186.797 -9.13902 746.072 -42.8967 195.256 -31.2126 -1464.76 GPRESSAVG: 1088000 750.274 -12.8459 190.5 5.96964 757.522 -41.7743 204.637 -26.3282 -1461 TIMING: 1088000 CPU: 24836.7, 0.0229477/step Wall: 24836.7, 0.0229477/step, 31.3109 hours remaining, 176.097656 MB of memory 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 6342.7580 12229.9651 5054.3114 244.1914 -113510.9142 1486.2473 2.2615 0.0000 35167.8218 -52983.3575 308.1186 -88151.1794 -52796.9771 309.4418 -11770.4717 436.5920 454895.9645 11.4417 15.5990 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 -14.9922 -9.43326 -4.94862 0 0 -192.59 PRESSURE: 1088100 -11863.2 199.488 186.365 199.488 -11530.7 43.3787 189.942 44.4676 -14248.1 GPRESSURE: 1088100 456.4 84.1892 8.91849 -16.1519 647.398 -93.7439 228.834 138.222 -1656.88 PRESSAVG: 1088100 752.962 22.1158 224.811 22.1158 758.719 -22.3458 231.176 -15.18 -1452.12 GPRESSAVG: 1088100 752.141 22.3938 221.028 22.3987 751.322 -21.5386 231.266 -19.499 -1455.63 ENERGY: 1088100 6435.1150 12172.8089 5057.9499 248.7896 -113523.2086 1214.9404 0.8499 0.0000 35445.1396 -52947.6152 310.5483 -88392.7548 -52756.4331 309.8406 -12547.3535 -184.3595 455105.7491 19.8547 15.9441 SMD 1088200 -14.4274 -9.77919 -5.35028 0 0 -53.4019 PRESSURE: 1088200 -12117.9 82.5274 266.922 82.5274 -11449.8 241.667 271.513 240.648 -14329.3 GPRESSURE: 1088200 204.196 159.271 82.4907 -21.2138 480.906 222.872 300.244 160.509 -2240.77 PRESSAVG: 1088200 596.001 66.4644 159.895 66.4644 806.821 71.5235 165.067 67.1717 -1372.77 GPRESSAVG: 1088200 601.738 67.0653 153.863 54.0115 801.638 69.1044 175.406 64.7292 -1383.02 ENERGY: 1088200 6477.5868 12160.2595 5055.0689 229.8867 -113193.1362 1092.4530 0.7677 0.0000 35263.4884 -52913.6252 308.9568 -88177.1135 -52726.1010 309.6953 -12632.3074 -518.5569 455602.7090 10.0164 6.7853 LDB: ============= START OF LOAD BALANCING ============== 24850 LDB: ============== END OF LOAD BALANCING =============== 24850 SMD 1088300 -14.257 -9.16745 -5.78234 0 -0 96.3473 PRESSURE: 1088300 -10993.5 -54.6158 156.634 -54.6158 -10877.8 129.587 156.623 134.447 -12744.7 GPRESSURE: 1088300 1152.09 251.037 125.788 -131.436 1450.75 171.516 99.3277 164.341 -682.788 PRESSAVG: 1088300 641.496 -11.1787 133.826 -11.1787 822.88 39.4807 136.012 43.9008 -1428.09 GPRESSAVG: 1088300 636.073 -15.1954 143.178 -1.17304 829.525 50.2423 139.811 34.6759 -1423.5 ENERGY: 1088300 6474.6347 12253.9661 5008.3822 238.0113 -113638.4599 1638.6576 0.9113 0.0000 35118.9350 -52904.9617 307.6903 -88023.8967 -52725.2084 308.9275 -11538.6494 640.0188 454288.0417 12.0942 14.0312 LDB: ============= START OF LOAD BALANCING ============== 24852.3 LDB: TIME 24852.3 LOAD: AVG 1.57935 MAX 1.63226 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29922 LDB: TIME 24852.3 LOAD: AVG 1.57935 MAX 1.63226 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29922 LDB: ============== END OF LOAD BALANCING =============== 24852.3 SMD 1088400 -14.0803 -9.00721 -5.79327 0 -0 99.7973 PRESSURE: 1088400 -11071.4 -258.897 297.559 -258.897 -11109.5 -133.729 298.555 -116.149 -13369.3 GPRESSURE: 1088400 1136.75 -208.044 380.78 -179.667 1081.1 -179.014 449.063 -82.4396 -922.783 PRESSAVG: 1088400 630.06 -3.21602 104.272 -3.21602 787.098 -9.43655 104.074 3.50816 -1428.13 GPRESSAVG: 1088400 629.735 1.69622 99.675 -1.53644 792.379 -11.3848 99.7135 21.4053 -1424.02 ENERGY: 1088400 6343.5937 12188.0245 5054.0143 228.9751 -113528.2631 1408.1457 1.3744 0.0000 35382.6828 -52921.4525 310.0011 -88304.1353 -52736.6448 309.4078 -11850.0864 431.6900 455152.1184 -3.6577 -0.6353 SMD 1088500 -14.4532 -9.49838 -5.42219 0 0 -29.4623 PRESSURE: 1088500 -11862.2 436.22 -59.9663 436.22 -11289.2 -103.046 -59.4349 -82.0752 -13191.5 GPRESSURE: 1088500 551.243 42.4793 196.522 333.557 645.501 -338.844 80.5879 -167.86 -1366.87 PRESSAVG: 1088500 588.676 -7.81072 150.352 -7.81072 656.503 47.8073 149.488 68.961 -1366.23 GPRESSAVG: 1088500 586.891 -15.9575 153.555 -6.97307 654.008 40.5573 143.113 62.4531 -1354.94 ENERGY: 1088500 6471.1758 12243.1214 5093.2667 245.6461 -113399.1188 1312.5774 1.7609 0.0000 35047.2666 -52984.3040 307.0624 -88031.5706 -52804.0634 309.1650 -12114.3028 -56.7073 455592.0478 -40.3493 -38.0146 SMD 1088600 -14.8075 -9.55866 -5.2343 0 0 -95.0836 PRESSURE: 1088600 -11650.6 -60.044 -248.2 -60.044 -11344 336.61 -237.093 340.517 -13756.4 GPRESSURE: 1088600 755.957 -171.262 -77.1901 -115.789 935.486 226.403 -189.153 144.224 -1304.9 PRESSAVG: 1088600 634.87 -41.2947 77.6699 -41.2947 775.582 118.356 82.538 131.153 -1339.61 GPRESSAVG: 1088600 640.308 -46.6394 85.2833 -54.1254 777.473 122.086 85.5791 135.136 -1349.05 ENERGY: 1088600 6497.2395 12085.8169 5083.1623 256.4299 -113540.8461 1410.2492 0.7640 0.0000 35273.0236 -52934.1608 309.0403 -88207.1844 -52750.5121 309.1459 -12250.3401 128.8463 455395.4910 23.6143 22.9102 SMD 1088700 -15.0985 -9.62941 -5.16094 0 0 -120.914 PRESSURE: 1088700 -11788.5 -250.322 -170.589 -250.322 -11838.6 54.5326 -157.578 52.1804 -13562.5 GPRESSURE: 1088700 352.471 -253.563 20.3713 -312.453 854.679 21.2888 157.306 37.0227 -1298.25 PRESSAVG: 1088700 575.901 -152.295 93.3993 -152.295 733.314 34.4156 106.604 37.6402 -1284.99 GPRESSAVG: 1088700 577.509 -132.191 82.7479 -139.182 735.009 40.5591 110.819 33.6896 -1287.44 ENERGY: 1088700 6388.8386 12109.6775 5118.8718 239.6026 -113351.0469 1235.8499 1.4179 0.0000 35350.0982 -52906.6906 309.7156 -88256.7888 -52724.9768 308.9817 -12396.5296 -30.3670 455035.7536 8.0761 8.3600 SMD 1088800 -15.0332 -9.83061 -5.20924 0 0 -104.483 PRESSURE: 1088800 -11272.4 -336.261 47.3087 -336.261 -11460.7 -109.307 58.7727 -101.592 -13264.5 GPRESSURE: 1088800 947.325 -296.232 284.974 -132.75 921.133 291.402 221.685 193.185 -1154.36 PRESSAVG: 1088800 654.021 -31.0004 187.379 -31.0004 702.808 -10.1117 200.63 -6.96406 -1378.99 GPRESSAVG: 1088800 644.983 -40.2184 181.745 -26.3919 704.297 -12.6323 189.974 -2.97299 -1370.86 ENERGY: 1088800 6438.2894 12268.5448 5065.8161 244.5264 -113352.3366 1299.4153 1.7272 0.0000 35024.8796 -53009.1378 306.8662 -88034.0174 -52825.9248 309.4716 -11999.2328 238.0311 454662.0620 -7.3866 -7.1921 SMD 1088900 -15.0015 -9.95519 -5.30555 0 0 -71.3711 PRESSURE: 1088900 -12268.7 -218.426 93.3419 -218.426 -11389.9 9.18259 102.989 5.6854 -13894 GPRESSURE: 1088900 626.789 -13.9921 180.637 -160.924 958.049 79.084 -24.0227 35.5363 -1418.25 PRESSAVG: 1088900 605.913 -70.2704 68.4494 -70.2704 766.188 40.7135 79.7629 40.5656 -1285.59 GPRESSAVG: 1088900 599.748 -67.7289 60.2583 -74.7646 757.314 36.353 84.7599 28.7408 -1281.18 ENERGY: 1088900 6476.5043 12170.6815 5095.8276 246.0514 -113913.4179 1568.5616 2.5640 0.0000 35374.5253 -52978.7021 309.9296 -88353.2274 -52793.1404 308.7405 -12517.5650 55.5298 455199.4983 28.8371 25.2951 SMD 1089000 -15.5268 -9.66434 -5.30368 0 0 -72.371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1089000 -12417.7 -243.439 -71.8627 -243.439 -11945.7 6.79323 -67.2391 9.36924 -13927.2 GPRESSURE: 1089000 -51.6099 -92.6734 -241.267 -126.771 186.232 127.107 -177.323 -2.90746 -1674.46 PRESSAVG: 1089000 557.768 -36.8593 51.204 -36.8593 749.891 -14.5113 58.1657 -18.5623 -1278.31 GPRESSAVG: 1089000 567.374 -48.0515 56.4882 -31.3411 745.486 -19.6743 58.5467 0.160486 -1291.27 TIMING: 1089000 CPU: 24859.6, 0.0228736/step Wall: 24859.6, 0.0228736/step, 31.2035 hours remaining, 176.097656 MB of memory 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 6459.5584 12184.2105 5046.8117 252.4427 -113167.5333 1112.8227 1.9575 0.0000 35116.3891 -52993.3407 307.6680 -88109.7298 -52818.7153 309.0296 -12763.5520 -513.2791 456841.9268 9.7822 7.1964 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 -15.4307 -9.59065 -5.64473 0 -0 45.7618 PRESSURE: 1089100 -11313.4 88.0928 -157.167 88.0928 -10865.8 391.683 -152.686 402.257 -12926 GPRESSURE: 1089100 835.434 126.567 -76.0004 114.696 1207.07 294.134 -219.767 42.2865 -725.489 PRESSAVG: 1089100 507.777 -102.258 65.0753 -102.258 798.787 35.9781 67.3491 39.3393 -1292.59 GPRESSAVG: 1089100 509.672 -102.181 70.1208 -111.795 796.947 35.916 67.0407 26.569 -1291.56 ENERGY: 1089100 6407.6265 12276.0429 5048.7842 232.1125 -113410.8907 1429.1398 2.4712 0.0000 35171.3034 -52843.4101 308.1491 -88014.7135 -52662.1357 309.2982 -11701.7770 439.0063 456341.4069 4.6595 5.0181 SMD 1089200 -15.0753 -9.70366 -5.66705 0 -0 53.1695 PRESSURE: 1089200 -12067.7 20.335 502.749 20.335 -11146.5 88.9058 509.188 98.3071 -13599 GPRESSURE: 1089200 429.924 158.705 276.675 142.475 826.225 83.9749 217.12 116.04 -1294.73 PRESSAVG: 1089200 441.136 9.35855 84.4881 9.35855 755.124 44.6934 92.7136 57.1026 -1279.7 GPRESSAVG: 1089200 438.266 23.058 86.4792 7.65503 761.098 46.6966 83.6993 60.6858 -1282.41 ENERGY: 1089200 6375.1777 12313.0194 5102.2238 242.8919 -113487.9756 1464.6546 1.0323 0.0000 35169.7264 -52819.2495 308.1353 -87988.9759 -52627.9726 309.0993 -12271.0466 -12.8605 455366.2819 -27.8143 -27.6831 SMD 1089300 -14.886 -9.71278 -5.74364 0 -0 79.4297 PRESSURE: 1089300 -12055.7 -202.889 212.069 -202.889 -10887.8 358.344 223.073 372.573 -13280.8 GPRESSURE: 1089300 404.189 -219.608 302.629 -369.909 984.579 199.309 30.1887 327.164 -1380.92 PRESSAVG: 1089300 500.902 -20.5585 154.531 -20.5585 700.728 166.868 162.633 177.555 -1299.81 GPRESSAVG: 1089300 499.765 -20.3158 158.711 -31.4283 707.364 159.118 166.052 175.841 -1302.69 ENERGY: 1089300 6386.9059 12214.9219 5124.1820 258.6445 -113152.1828 1170.2813 1.6911 0.0000 35211.6795 -52783.8767 308.5028 -87995.5562 -52596.1386 308.8464 -12074.7565 2.6166 455551.2439 -32.7280 -31.8531 SMD 1089400 -14.8319 -9.77955 -5.61659 0 -0 34.9453 PRESSURE: 1089400 -11925.1 -224.754 368.332 -224.754 -11361.9 59.6681 379.732 74.8175 -13918.5 GPRESSURE: 1089400 271.038 -277.866 339.986 -231.818 482.778 -14.0014 324.534 86.1958 -1761 PRESSAVG: 1089400 480.737 -138.225 111.872 -138.225 882.236 169.717 123.502 184.162 -1295.82 GPRESSAVG: 1089400 482.723 -140.688 100.264 -129.044 881.238 169.38 128.965 185.634 -1293.37 ENERGY: 1089400 6326.2330 12234.2698 5138.3250 263.4000 -113003.5699 1001.5928 2.3593 0.0000 35203.0489 -52834.3411 308.4272 -88037.3900 -52644.2814 308.7292 -12401.8586 -335.7271 456404.5760 22.3833 23.5302 SMD 1089500 -14.8378 -9.25582 -5.5229 0 -0 2.04884 PRESSURE: 1089500 -11714.7 -446.529 636.397 -446.529 -11396.9 111.179 654.582 120.874 -14002.6 GPRESSURE: 1089500 916.479 -201.117 316.991 -179.609 940.103 103.452 284.849 98.3662 -1439.39 PRESSAVG: 1089500 491.603 -141.162 68.6287 -141.162 763.1 57.5744 83.8879 73.008 -1345.24 GPRESSAVG: 1089500 496.787 -137.506 75.0156 -139.678 762.566 59.4441 79.1447 81.0244 -1339.12 ENERGY: 1089500 6335.5737 12164.0302 5051.8376 254.6711 -113357.4271 1363.2176 1.8827 0.0000 35323.0880 -52863.1262 309.4789 -88186.2141 -52672.2700 309.5634 -12371.3843 139.0655 456008.7054 -30.1782 -26.5875 SMD 1089600 -14.8341 -9.23884 -5.54388 0 -0 8.99143 PRESSURE: 1089600 -11450.1 -268.727 -132.255 -268.727 -11310.3 41.2702 -117.356 52.7737 -13302.6 GPRESSURE: 1089600 1077.2 -361.801 -73.9154 -413.367 1114.72 130.09 -140.718 -80.478 -1034.56 PRESSAVG: 1089600 665.739 -167.728 15.9605 -167.728 717.401 97.5376 35.2076 110.856 -1280.55 GPRESSAVG: 1089600 656.228 -179.305 8.86828 -159.604 719.398 113.417 30.2843 93.9386 -1279.45 ENERGY: 1089600 6275.8828 12315.9056 5059.5458 238.6761 -113530.1528 1480.9955 2.7130 0.0000 35283.1257 -52873.3082 309.1288 -88156.4339 -52682.6644 309.6738 -12021.0010 385.7844 455565.8254 34.1970 32.0600 SMD 1089700 -14.7322 -9.27219 -5.41882 0 0 -34.8006 PRESSURE: 1089700 -12344.7 323.497 55.4568 323.497 -11622.4 -219.803 73.7515 -200.976 -13405.1 GPRESSURE: 1089700 103.449 -16.3242 148.175 156.209 612.613 -291.905 203.966 -93.0774 -1480.62 PRESSAVG: 1089700 572.943 -58.0899 11.417 -58.0899 776.226 -31.5484 29.089 -15.2982 -1294.4 GPRESSAVG: 1089700 579.957 -56.211 13.9526 -72.5516 766.907 -37.4233 29.8736 -2.57723 -1306.78 ENERGY: 1089700 6340.1732 12196.9603 5039.9637 256.0855 -113478.3225 1260.9077 3.0582 0.0000 35463.8705 -52917.3033 310.7124 -88381.1738 -52730.9485 309.3477 -12457.4116 -254.8516 456566.3028 18.2558 13.3616 SMD 1089800 -14.5467 -9.04586 -5.13607 0 0 -133.376 PRESSURE: 1089800 -11794.2 -235.143 -199.864 -235.143 -11320.8 -24.6344 -187.54 -6.02447 -13877.3 GPRESSURE: 1089800 482.634 -48.2164 -114.887 -258.659 689.259 56.3897 -54.4551 -72.3862 -1623.39 PRESSAVG: 1089800 618.648 -99.5938 173.167 -99.5938 707.888 -44.6804 187.749 -28.8247 -1318.21 GPRESSAVG: 1089800 611.835 -97.4181 181.801 -87.14 708.08 -46.7844 187.979 -21.4784 -1305.65 ENERGY: 1089800 6362.0764 12249.2133 5077.3083 237.9816 -113399.6042 1422.4462 1.3186 0.0000 35152.4122 -52896.8476 307.9836 -88049.2598 -52718.4953 308.9186 -12330.7762 -150.4999 456357.5733 2.7742 4.7553 SMD 1089900 -14.4575 -8.80958 -4.91711 0 0 -209.789 PRESSURE: 1089900 -11065 2.89486 -93.0966 2.89486 -10475.4 104.207 -77.3726 120.013 -13158.3 GPRESSURE: 1089900 1087.39 13.5741 -91.8515 -241.025 1368.25 175.709 -2.59401 89.5392 -1146.06 PRESSAVG: 1089900 580.349 -86.0323 97.5054 -86.0323 755.612 -41.24 110.677 -23.0285 -1318.87 GPRESSAVG: 1089900 585.372 -85.9461 92.5102 -91.0035 747.876 -37.4537 125.063 -28.9963 -1322.33 ENERGY: 1089900 6307.0949 12311.3167 5060.4900 239.2694 -113651.0642 1447.9130 1.9612 0.0000 35387.4727 -52895.5463 310.0430 -88283.0191 -52710.1114 309.1653 -11566.2500 436.5263 456213.7041 5.6959 3.6389 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1090000 -14.2859 -8.91193 -5.17472 0 0 -120.643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1090000 -12272.1 -192.674 369.609 -192.674 -11056.6 -178.787 388.326 -171.97 -13137.9 GPRESSURE: 1090000 37.8082 -286.671 353.304 -286.281 716.668 65.5463 182.591 -177.048 -1016.9 PRESSAVG: 1090000 587.126 -92.3126 100.608 -92.3126 690.149 -10.5756 116.601 2.95318 -1334.99 GPRESSAVG: 1090000 581.713 -91.4756 91.2136 -95.5071 702.942 -8.58723 108.179 -3.48194 -1340.74 TIMING: 1090000 CPU: 24882.3, 0.0227788/step Wall: 24882.3, 0.0227788/step, 31.0678 hours remaining, 176.097656 MB of memory 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 6342.0292 12336.1341 5033.2660 254.4074 -113485.7668 1264.2099 3.2027 0.0000 35339.3882 -52913.1292 309.6217 -88252.5174 -52722.1750 310.2813 -12155.5041 -87.4753 455957.6664 -19.2398 -18.6938 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 -14.375 -8.80157 -5.52875 0 -0 1.9992 PRESSURE: 1090100 -12170 145.37 172.422 145.37 -11500.8 -225.397 196.37 -218.711 -13572.9 GPRESSURE: 1090100 182.437 -22.9539 99.7018 2.03265 690.059 -67.2191 38.2441 68.0335 -1519.61 PRESSAVG: 1090100 470.926 -83.5157 85.9976 -83.5157 848.404 -49.0939 109.346 -42.7145 -1327.61 GPRESSAVG: 1090100 480.55 -74.6199 90.1522 -79.3166 851.432 -50.9723 108.514 -40.0146 -1324.18 ENERGY: 1090100 6420.2417 12209.6388 5073.0241 228.6074 -113243.1368 1240.8336 3.7539 0.0000 35202.5094 -52864.5279 308.4225 -88067.0373 -52675.2928 309.3855 -12414.5512 -215.7063 456135.2260 -2.7605 2.5995 SMD 1090200 -14.3308 -8.50348 -5.59406 0 -0 24.3391 PRESSURE: 1090200 -11732.6 33.4805 165.738 33.4805 -11539.8 -40.3191 179.769 -35.2144 -13581.2 GPRESSURE: 1090200 710.665 20.2144 89.0467 -66.4666 913.419 -148.004 189.854 -83.0928 -1267.9 PRESSAVG: 1090200 472.277 -14.1021 85.9208 -14.1021 791.498 -44.0483 105.824 -37.7485 -1230.02 GPRESSAVG: 1090200 467.977 -26.1328 94.9757 -8.23716 794.078 -53.0136 98.3931 -34.0561 -1223.29 ENERGY: 1090200 6392.2076 12229.2839 5095.5867 240.8697 -113405.9171 1440.9259 1.9745 0.0000 35200.0952 -52804.9738 308.4013 -88005.0690 -52617.9384 308.8184 -12284.5459 118.7281 456428.4465 11.2515 12.9232 SMD 1090300 -13.9723 -8.75728 -5.31252 0 0 -73.8146 PRESSURE: 1090300 -12027.9 -270.453 96.1463 -270.453 -12248.8 95.6127 112.925 98.8034 -13055.8 GPRESSURE: 1090300 431.229 -212.415 -23.3837 -57.2277 192.329 -7.37839 -27.5274 137.509 -1047.08 PRESSAVG: 1090300 572.224 -91.4205 106.02 -91.4205 654.139 -45.724 122.852 -40.6223 -1338.84 GPRESSAVG: 1090300 581.946 -78.1145 101.398 -95.5306 641.929 -46.9865 136.603 -53.8563 -1344.64 ENERGY: 1090300 6385.2042 12262.7756 5021.5995 235.8423 -113488.2741 1267.6758 2.0228 0.0000 35606.2528 -52706.9012 311.9598 -88313.1539 -52518.9471 309.9405 -12444.1392 -141.1739 456874.8400 -37.4916 -40.2561 SMD 1090400 -13.941 -8.83158 -5.35594 0 0 -59.0765 PRESSURE: 1090400 -12098 -365.666 326.637 -365.666 -11864.7 -206.723 329.444 -196.9 -13443.3 GPRESSURE: 1090400 43.771 -14.6927 229.706 -32.742 587.133 36.6977 0.211916 -182.99 -1191.4 PRESSAVG: 1090400 551.763 -49.6747 46.0178 -49.6747 665.505 47.056 59.8308 52.1785 -1139.74 GPRESSAVG: 1090400 545.016 -62.3958 49.2806 -54.7378 672.023 55.7588 58.9971 70.0742 -1140.27 ENERGY: 1090400 6383.6599 12427.5745 5044.9513 240.0737 -113177.8213 1211.7844 1.5445 0.0000 35210.7245 -52657.5085 308.4945 -87868.2330 -52469.8888 310.2232 -12468.7003 -186.8308 457132.0679 25.8422 25.5903 SMD 1090500 -13.9388 -9.1083 -5.84282 0 -0 109.713 PRESSURE: 1090500 -11269.4 114.87 146.732 114.87 -11007.6 -18.6996 144.468 -6.47691 -12929.8 GPRESSURE: 1090500 1116.91 76.1588 136.465 160.404 1461.23 -45.8546 86.4275 -207.922 -586.887 PRESSAVG: 1090500 560.188 0.789882 102.217 0.789882 723.459 -64.1324 100.613 -49.4091 -1245.89 GPRESSAVG: 1090500 558.074 8.23251 97.7333 -2.25093 722.28 -60.8381 98.2885 -56.083 -1248.36 ENERGY: 1090500 6382.9516 12267.8542 5116.9990 247.8162 -113275.7056 1336.4177 2.3156 0.0000 35156.1096 -52765.2417 308.0160 -87921.3513 -52581.1673 309.3618 -11735.5929 663.7500 456199.0471 12.5853 10.6651 SMD 1090600 -14.4887 -8.8915 -6.37345 0 -0 293.705 PRESSURE: 1090600 -12007.9 159.657 -3.46425 159.657 -11436 -208.165 0.930299 -190.659 -13718.5 GPRESSURE: 1090600 428.414 -45.1165 -55.3595 15.4504 895.73 -109.171 13.6949 -51.6214 -1369 PRESSAVG: 1090600 447.254 -26.2693 100.665 -26.2693 785.918 -60.5089 103.845 -46.9476 -1123.21 GPRESSAVG: 1090600 438.122 -30.9949 102.915 -25.8945 778.299 -63.0515 100.508 -47.4371 -1122.42 ENERGY: 1090600 6448.2498 12177.9002 5066.4979 263.7285 -113356.8357 1343.4438 2.8566 0.0000 35176.0841 -52878.0748 308.1910 -88054.1589 -52691.1879 308.9720 -12387.4505 -14.9506 456601.6250 36.6523 31.3352 SMD 1090700 -14.7202 -8.98748 -6.06046 0 -0 184.626 PRESSURE: 1090700 -11519.1 -253.554 -62.7576 -253.554 -10987.1 -394.446 -58.1092 -378.276 -13402.4 GPRESSURE: 1090700 865.331 -307.293 23.3528 -336.588 1062.75 -123.455 146.683 -100.561 -1205.04 PRESSAVG: 1090700 522.064 -128.095 110.26 -128.095 773.527 -45.5187 113.391 -29.927 -1292.69 GPRESSAVG: 1090700 531.457 -127.502 110.666 -123.792 777.845 -49.908 119.907 -37.5245 -1297.4 ENERGY: 1090700 6336.0647 12279.8864 5074.6432 247.7808 -113721.9495 1566.1273 2.7728 0.0000 35307.1645 -52907.5098 309.3394 -88214.6743 -52716.5660 309.3350 -11969.5561 241.0152 455888.3977 0.9656 3.9684 SMD 1090800 -14.5468 -9.12212 -5.29688 0 0 -80.9858 PRESSURE: 1090800 -11544.9 -6.83519 70.3302 -6.83519 -10857.3 -749.016 81.2207 -726.973 -13024.8 GPRESSURE: 1090800 694.636 30.9493 129.673 -20.8854 960.404 -277.728 212.809 -264.663 -1075.06 PRESSAVG: 1090800 537.784 6.67629 203.941 6.67629 687.045 -62.4085 210.778 -41.2728 -1243.03 GPRESSAVG: 1090800 533.568 3.02449 206.301 0.666468 687.743 -63.3387 217.038 -26.7183 -1239.21 ENERGY: 1090800 6363.2872 12217.0595 5075.1737 255.1963 -113627.4761 1480.9916 2.9883 0.0000 35356.3439 -52876.4356 309.7703 -88232.7794 -52691.5103 309.9558 -11808.9808 193.3278 456264.8399 -6.0672 -5.9666 SMD 1090900 -14.8092 -9.20633 -4.68646 0 0 -293.388 PRESSURE: 1090900 -11843.9 173.694 164.675 173.694 -11016.1 -75.182 173.552 -58.5389 -13421.4 GPRESSURE: 1090900 321.42 96.9216 227.218 310.447 1024.7 0.785528 113.437 26.4463 -1292.18 PRESSAVG: 1090900 458.028 -126.259 66.4557 -126.259 732.225 -86.3682 79.447 -66.2743 -1224.58 GPRESSAVG: 1090900 456.14 -123.275 59.9508 -124.985 740.972 -77.2341 73.4158 -82.9609 -1223.51 ENERGY: 1090900 6511.8441 12160.4167 5063.9694 251.2418 -113372.6050 1296.7766 3.0725 0.0000 35206.9938 -52878.2901 308.4618 -88085.2838 -52695.0739 309.6501 -12093.8209 17.9808 457225.8861 -11.4425 -8.8003 SMD 1091000 -14.974 -9.33531 -4.98777 0 0 -189.062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1091000 -11686.6 1.69039 257.659 1.69039 -11615.6 -671.18 264.179 -659.659 -14027.3 GPRESSURE: 1091000 446.403 -95.767 241.175 -113.877 515.138 -339.772 124.354 -328.213 -1792.51 PRESSAVG: 1091000 549.116 -56.6401 55.8135 -56.6401 759.828 2.87112 63.3158 19.1657 -1315.09 GPRESSAVG: 1091000 555.05 -48.2659 55.9669 -52.227 755.297 1.37066 60.6746 23.962 -1309.99 TIMING: 1091000 CPU: 24905.2, 0.0228064/step Wall: 24905.2, 0.0228064/step, 31.0991 hours remaining, 176.097656 MB of memory 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 6492.2809 12416.9965 5041.0150 251.3238 -113667.4835 1289.8299 1.2953 0.0000 35391.6942 -52783.0477 310.0800 -88174.7419 -52600.7064 310.3733 -12443.1421 -276.9887 455668.6138 -2.0483 0.1188 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 -14.5176 -9.43663 -5.91481 0 -0 132.637 PRESSURE: 1091100 -11542.4 184.285 191.992 184.285 -11447.8 -457.071 196.938 -448.027 -13629.5 GPRESSURE: 1091100 925.787 27.3511 132.952 173.095 962.249 -314.898 11.2762 -230.831 -1370.13 PRESSAVG: 1091100 537.939 -36.8202 178.413 -36.8202 796.448 -64.9275 183.563 -53.9385 -1268.02 GPRESSAVG: 1091100 540.429 -40.8714 173.967 -42.8942 798.542 -70.7996 184.331 -46.6623 -1272.96 ENERGY: 1091100 6370.8040 12383.4300 5081.7238 259.8925 -113671.3190 1332.2844 2.1102 0.0000 35492.4458 -52748.6284 310.9627 -88241.0741 -52558.7592 311.0733 -12206.5613 172.6348 455367.7449 22.1224 22.0047 SMD 1091200 -15.0037 -9.61403 -5.87241 0 -0 117.563 PRESSURE: 1091200 -12166.1 203.037 32.54 203.037 -12013.4 -555.008 42.7452 -537.95 -13573.5 GPRESSURE: 1091200 387.119 32.4643 63.2299 35.9966 315.265 -347.039 -67.3388 -318.666 -1316.6 PRESSAVG: 1091200 600.061 -39.3166 110.485 -39.3166 646.561 -126.523 115.986 -113.279 -1278.66 GPRESSAVG: 1091200 588.411 -50.0086 113.511 -31.8296 647.367 -127.688 110.596 -114.785 -1279.36 ENERGY: 1091200 6395.7816 12302.4236 5055.3281 254.1686 -113596.3426 1406.9369 2.1772 0.0000 35300.0998 -52879.4269 309.2775 -88179.5266 -52694.8899 309.8483 -12584.3362 -204.7388 456607.3172 -10.6800 -14.5268 SMD 1091300 -14.8803 -9.59832 -5.36104 0 0 -60.4313 PRESSURE: 1091300 -11660.4 9.21151 47.9015 9.21151 -11367.3 2.62631 60.7841 11.675 -13456.9 GPRESSURE: 1091300 651.278 -11.9476 -152.203 -116.046 733.379 112.174 -115.216 51.1102 -1273.47 PRESSAVG: 1091300 623.704 -48.1281 170.182 -48.1281 699.376 -159.2 182.591 -148.769 -1269.52 GPRESSAVG: 1091300 628.834 -40.3477 167.315 -46.9933 692.726 -145.813 183.792 -150.335 -1269.53 ENERGY: 1091300 6485.9200 12267.9781 5032.5480 273.8975 -113747.9556 1390.4471 1.3822 0.0000 35332.0812 -52963.7016 309.5577 -88295.7828 -52781.0851 309.8045 -12161.5342 37.0637 455972.7251 17.8538 17.3430 SMD 1091400 -14.8903 -9.40131 -5.08884 0 0 -155.34 PRESSURE: 1091400 -11307 172.273 466.895 172.273 -11772 154.98 481.799 160.499 -13245.5 GPRESSURE: 1091400 783.958 107.879 291.562 164.768 503.695 17.318 111.52 2.46397 -1311.85 PRESSAVG: 1091400 519.2 -57.3511 60.3507 -57.3511 599.218 12.8777 73.7531 20.9177 -1257.2 GPRESSAVG: 1091400 517.464 -51.1714 64.3969 -55.8412 598.321 -2.47864 74.3631 14.9902 -1251.94 ENERGY: 1091400 6452.6059 12255.8055 5040.1035 248.4431 -113594.6174 1373.0828 1.5539 0.0000 35322.2895 -52900.7331 309.4719 -88223.0226 -52713.5755 309.6120 -12108.1700 -8.0659 456867.8814 -46.2598 -45.3848 SMD 1091500 -14.8178 -9.52869 -5.89829 0 -0 125.509 PRESSURE: 1091500 -11940.1 -114.719 69.8874 -114.719 -11482.4 -107.681 74.8841 -106.104 -13308 GPRESSURE: 1091500 279.926 -134.345 -96.1613 98.2445 349.091 -255.068 -69.1031 -60.4432 -1610.09 PRESSAVG: 1091500 660.571 35.8638 24.0437 35.8638 680.085 6.42082 33.8175 11.9754 -1288.72 GPRESSAVG: 1091500 660.779 29.0767 28.7709 37.6742 681.288 6.5495 35.9517 13.6143 -1297.44 ENERGY: 1091500 6434.7452 12434.9611 5056.4722 227.6131 -113416.6320 1234.0371 1.4154 0.0000 35226.5928 -52800.7950 308.6335 -88027.3878 -52616.7656 309.5391 -12243.4949 -327.0227 457511.1228 17.3119 14.8772 SMD 1091600 -14.8462 -9.27277 -6.08399 0 -0 189.673 PRESSURE: 1091600 -11398.6 -242.733 269.859 -242.733 -10763.2 157.347 269.47 160.607 -12982.3 GPRESSURE: 1091600 863.119 -100.515 126.297 -168.728 685.306 -34.4363 93.2063 92.5145 -1203.09 PRESSAVG: 1091600 509.552 -3.79872 63.1584 -3.79872 601.587 -117.101 64.3243 -116.113 -1131.61 GPRESSAVG: 1091600 512.437 0.86534 55.43 -9.74685 607.275 -107.689 77.5427 -116.788 -1129.12 ENERGY: 1091600 6387.3552 12261.6699 5016.9403 241.6294 -113276.8575 1197.9563 2.1703 0.0000 35252.5507 -52916.5853 308.8609 -88169.1359 -52732.8608 309.8978 -11714.7149 115.1113 456304.5366 -6.8221 -3.1356 SMD 1091700 -14.9243 -9.33671 -5.93375 0 -0 137.135 PRESSURE: 1091700 -11698.5 167.449 139.116 167.449 -10788.7 -110.883 138.888 -103.489 -13088.2 GPRESSURE: 1091700 862.223 44.5334 82.238 -20.6421 1095.11 -216.328 -66.9932 -183.575 -975.161 PRESSAVG: 1091700 465.722 74.7465 50.633 74.7465 627.981 -139.632 51.382 -136.505 -1152.7 GPRESSAVG: 1091700 474.363 66.727 52.4449 69.7848 624.511 -132.129 44.0554 -125.587 -1146.13 ENERGY: 1091700 6410.9889 12365.8407 5023.4552 259.6292 -113612.8084 1337.0033 2.6311 0.0000 35342.3636 -52870.8963 309.6478 -88213.2599 -52686.9329 309.1866 -11858.4638 327.3898 454656.1066 -19.6672 -15.7533 SMD 1091800 -15.3366 -9.73441 -6.0231 0 -0 167.827 PRESSURE: 1091800 -12072.7 173.444 15.3277 173.444 -11844.4 -60.9976 8.73551 -48.8818 -13993.1 GPRESSURE: 1091800 408.133 117.33 4.61791 -211.757 658.431 -123.194 -21.8121 -8.75795 -1409.37 PRESSAVG: 1091800 555.85 40.204 91.0685 40.204 646.48 -148.422 88.835 -137.671 -1230.98 GPRESSAVG: 1091800 548.076 44.8862 91.9855 38.4822 655.943 -159.148 88.9519 -145.891 -1229.24 ENERGY: 1091800 6388.2863 12378.0427 5121.1543 257.0884 -113384.8622 1079.2619 2.5569 0.0000 35250.5856 -52907.8860 308.8437 -88158.4716 -52718.6143 310.7652 -12636.7297 -114.2680 455174.8180 -9.5506 -8.4063 SMD 1091900 -14.6027 -9.6891 -6.15752 0 -0 214.177 PRESSURE: 1091900 -12536 356.258 144.875 356.258 -11956.6 181.418 141.481 191.216 -14010.6 GPRESSURE: 1091900 -15.3771 70.0504 22.9481 155.369 434.934 133.323 52.3153 287.805 -1693.79 PRESSAVG: 1091900 567.609 70.3628 151.099 70.3628 723.462 -28.8998 143.617 -18.8123 -1196.21 GPRESSAVG: 1091900 565.27 72.0122 157.021 75.175 718.786 -22.4917 144.159 -12.1138 -1200.73 ENERGY: 1091900 6539.0156 12376.5581 5124.1341 246.5088 -113171.1111 885.4611 1.7156 0.0000 35104.6653 -52893.0524 307.5652 -87997.7177 -52706.5347 310.2182 -12834.3651 -424.7450 456142.3187 31.6213 27.7767 SMD 1092000 -13.9107 -9.03103 -5.70595 0 -0 56.9567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1092000 -11849.2 262.662 -303.398 262.662 -11682.7 -133.996 -304.973 -126.61 -13324.6 GPRESSURE: 1092000 828.148 -118.607 -90.9092 136.546 813.992 -89.0173 -246.709 97.7032 -991.188 PRESSAVG: 1092000 507.96 108.064 3.30262 108.064 656.413 -14.2595 1.09822 -6.07551 -1146.82 GPRESSAVG: 1092000 507.037 110.04 -2.88834 110.091 654.163 -13.8552 6.02649 -12.6627 -1150.54 TIMING: 1092000 CPU: 24927.9, 0.0227577/step Wall: 24927.9, 0.0227577/step, 31.0263 hours remaining, 176.097656 MB of memory 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 6472.0906 12288.8973 5094.5892 238.4353 -113835.8877 1472.0849 1.9177 0.0000 35300.0968 -52967.7758 309.2775 -88267.8726 -52782.5388 310.0534 -12285.5023 216.9840 454086.4071 5.8519 3.5517 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 -13.2712 -8.98091 -5.42379 0 0 -41.4114 PRESSURE: 1092100 -11900.1 -117.358 161.976 -117.358 -11465.7 -165.034 169.576 -160.329 -13360.7 GPRESSURE: 1092100 139.484 -50.0276 266.744 -69.4415 646.943 -19.55 154.497 -92.4427 -1403.8 PRESSAVG: 1092100 483.533 -23.8876 -9.58805 -23.8876 735.547 -170.488 -7.61583 -167.991 -1252.51 GPRESSAVG: 1092100 480.849 -22.9742 -10.427 -22.9873 729.893 -171.413 -10.0762 -173.445 -1248.66 ENERGY: 1092100 6376.4284 12239.9089 5137.9767 249.2962 -113673.1924 1172.0978 2.4516 0.0000 35557.5597 -52937.4731 311.5332 -88495.0328 -52738.6288 310.0347 -12242.1623 -205.7906 455377.5001 -11.1415 -12.6390 SMD 1092200 -13.4288 -9.14888 -4.87521 0 0 -232.334 PRESSURE: 1092200 -11277.1 110.837 -164.894 110.837 -11242.1 -40.8281 -152.139 -23.4999 -12993.4 GPRESSURE: 1092200 858.615 97.5159 95.5295 -85.2516 920.62 150.487 39.8633 179.276 -1139.59 PRESSAVG: 1092200 514.293 54.2623 75.825 54.2623 775.369 33.4724 88.3411 43.153 -1301.26 GPRESSAVG: 1092200 516.435 57.8714 79.8821 46.467 781.306 26.9066 80.1673 46.2587 -1299.74 ENERGY: 1092200 6375.7790 12252.3638 5057.0620 272.5823 -113315.1836 1121.0233 3.2957 0.0000 35273.0679 -52960.0097 309.0407 -88233.0776 -52772.1542 310.0854 -11837.5185 213.2164 454453.8928 -3.8666 -0.6679 LDB: ============= START OF LOAD BALANCING ============== 24941.1 LDB: ============== END OF LOAD BALANCING =============== 24941.1 SMD 1092300 -13.5113 -9.28112 -5.05003 0 0 -171.949 PRESSURE: 1092300 -11932.1 -73.458 46.228 -73.458 -12067.3 -314.201 52.2128 -303.733 -13318.4 GPRESSURE: 1092300 444.001 25.6581 -33.8463 145.111 265.344 -24.1872 240.591 -81.2985 -1372.05 PRESSAVG: 1092300 516.146 62.0234 15.753 62.0234 691.293 -21.0222 24.7069 -7.07823 -1164.4 GPRESSAVG: 1092300 520.582 62.1054 14.1949 56.6154 698.001 -19.7107 33.3383 2.36653 -1167.92 ENERGY: 1092300 6525.1394 12373.9671 5107.4733 237.7446 -113642.0086 1319.0529 0.9675 0.0000 35083.0565 -52994.6073 307.3759 -88077.6638 -52806.8926 309.2958 -12439.2833 -220.9003 455555.2820 14.3467 16.8862 LDB: ============= START OF LOAD BALANCING ============== 24943.4 LDB: TIME 24943.4 LOAD: AVG 1.55747 MAX 1.59892 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27964 LDB: TIME 24943.4 LOAD: AVG 1.55747 MAX 1.59892 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27964 LDB: ============== END OF LOAD BALANCING =============== 24943.4 SMD 1092400 -14.286 -9.01284 -5.2971 0 0 -86.4655 PRESSURE: 1092400 -11676.2 -84.0175 -99.2186 -84.0175 -10970.1 291.353 -87.7099 306.441 -12773.2 GPRESSURE: 1092400 872.328 -129.398 75.7835 -62.332 1290.23 82.349 68.0912 -83.1091 -584.276 PRESSAVG: 1092400 511.831 -37.9859 38.5854 -37.9859 682.854 32.4793 46.4199 45.8344 -1261.33 GPRESSAVG: 1092400 518.667 -55.8744 41.7765 -17.9824 672.515 37.6948 34.033 32.2632 -1258.01 ENERGY: 1092400 6471.5150 12373.5995 5115.0126 241.6729 -113942.0983 1569.4899 2.0873 0.0000 35203.4892 -52965.2320 308.4311 -88168.7212 -52784.4713 309.1351 -11806.5118 526.0933 454563.4204 -22.2162 -22.2749 SMD 1092500 -15.076 -9.28201 -5.89661 0 -0 121.452 PRESSURE: 1092500 -11337.6 285.372 -34.3378 285.372 -10997.6 120.022 -28.5053 130.824 -13671.8 GPRESSURE: 1092500 1006.24 149.593 -7.47072 -30.3443 1078.96 -230.293 29.3998 48.0834 -1199.01 PRESSAVG: 1092500 635.37 -1.47072 31.0577 -1.47072 767.561 -14.2002 39.9359 -0.508894 -1285.57 GPRESSAVG: 1092500 635.742 12.0723 24.9301 -23.4428 765.504 -20.3148 36.0119 5.21085 -1286.08 ENERGY: 1092500 6419.6682 12317.9351 5004.2612 249.4814 -113734.9919 1291.2333 2.9507 0.0000 35333.3736 -53116.0884 309.5690 -88449.4621 -52930.3006 310.5098 -12002.3313 295.3956 453648.6109 39.1191 38.3872 SMD 1092600 -14.7439 -9.21125 -5.97369 0 -0 147.883 PRESSURE: 1092600 -11614 187.933 -382.251 187.933 -12011.2 -262.941 -365.547 -254.613 -14034.1 GPRESSURE: 1092600 673.059 12.9462 -176.73 96.9338 382.19 -285.516 -340.89 -45.3023 -1695.49 PRESSAVG: 1092600 656.759 69.2866 45.0157 69.2866 690.519 -58.2681 56.8838 -47.3219 -1352.2 GPRESSAVG: 1092600 646.117 63.0842 51.6346 83.9244 693.83 -55.1243 60.9687 -43.869 -1350.17 ENERGY: 1092600 6523.0770 12065.9165 5077.4042 248.8946 -113151.1840 965.7185 2.9269 0.0000 35182.0021 -53085.2442 308.2428 -88267.2463 -52896.8099 308.5834 -12553.0716 -213.4120 455433.2230 -1.6401 -3.4090 SMD 1092700 -14.6258 -8.91274 -5.06696 0 0 -167.457 PRESSURE: 1092700 -11419.1 -68.4997 -19.2215 -68.4997 -11528.1 -12.8824 -8.15669 -11.4581 -13467.3 GPRESSURE: 1092700 1050.36 -64.5763 14.7949 -57.6737 928.433 41.0588 7.9273 49.2229 -1117.52 PRESSAVG: 1092700 712.12 -19.8287 12.2755 -19.8287 749.103 -75.9213 25.9288 -71.0159 -1359.36 GPRESSAVG: 1092700 711.476 -17.6974 8.13577 -18.96 749.59 -66.506 41.1608 -80.0765 -1364.9 ENERGY: 1092700 6444.8209 12352.7936 5035.3650 230.6136 -113910.9906 1414.0156 2.5066 0.0000 35355.7699 -53075.1054 309.7653 -88430.8752 -52889.9617 309.3321 -12138.1699 287.0912 454220.8744 33.9539 32.0570 SMD 1092800 -14.5534 -9.42782 -4.5594 0 0 -344.128 PRESSURE: 1092800 -11871.8 -190.416 308.008 -190.416 -11515.9 -306.502 318.485 -295.772 -13151.2 GPRESSURE: 1092800 454.931 -161.452 145.03 -136.972 714.625 -308.949 92.4061 -233.989 -1013.48 PRESSAVG: 1092800 515.301 9.36051 143.285 9.36051 746.496 2.43958 155.683 6.80619 -1268.65 GPRESSAVG: 1092800 518.074 6.50009 139.78 4.69513 739.975 -5.31185 136.105 15.411 -1266.69 ENERGY: 1092800 6499.5768 12223.6526 5058.0351 264.1486 -113673.7269 1321.5842 2.5347 0.0000 35147.6356 -53156.5593 307.9417 -88304.1950 -52971.2874 308.9357 -12179.6438 52.0270 454611.0890 -2.2858 -2.8803 SMD 1092900 -14.4024 -9.42242 -4.99403 0 0 -193.488 PRESSURE: 1092900 -11192.6 -81.1803 121.291 -81.1803 -11533.9 59.0354 126.697 76.7718 -13157.5 GPRESSURE: 1092900 765.457 9.22159 119.906 2.9677 435.267 -57.229 -15.4855 31.9846 -1104.06 PRESSAVG: 1092900 673.291 -76.0423 58.053 -76.0423 694.198 -42.1828 65.7028 -27.5498 -1384.19 GPRESSAVG: 1092900 670.611 -75.7045 48.3992 -85.2038 702.107 -43.9749 75.0866 -26.1352 -1387.19 ENERGY: 1092900 6431.0605 12315.7625 5076.4747 267.9336 -113630.5670 1196.8665 2.7953 0.0000 35174.1020 -53165.5718 308.1736 -88339.6739 -52971.5417 308.9453 -11961.3316 32.2223 454307.0254 -5.5659 -4.8245 SMD 1093000 -14.6066 -9.5298 -5.83515 0 -0 98.3636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1093000 -11524.4 -126.683 55.6688 -126.683 -11402.9 39.9915 58.5338 62.8245 -13698.1 GPRESSURE: 1093000 746.05 -102.536 -20.9726 -127.101 699.284 6.42634 -18.0494 72.7389 -1676.21 PRESSAVG: 1093000 684.705 -103.129 151.647 -103.129 605.202 61.5384 156.779 87.3238 -1296.49 GPRESSAVG: 1093000 681.212 -103.848 168.917 -88.3486 615.108 64.8321 153.73 82.7219 -1299.8 TIMING: 1093000 CPU: 24950.7, 0.0227629/step Wall: 24950.7, 0.0227629/step, 31.0271 hours remaining, 176.097656 MB of memory 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 6438.7559 12384.3274 5093.8966 241.7025 -113742.0864 1314.3708 2.7467 0.0000 35029.2513 -53237.0352 306.9045 -88266.2866 -53044.2334 308.6101 -12208.4778 -76.9601 454983.0571 -2.1959 -1.1595 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 -14.8738 -9.34783 -6.18815 0 -0 220.648 PRESSURE: 1093100 -11922 -241.075 393.912 -241.075 -11396.4 -349.726 407.712 -333.17 -13627.4 GPRESSURE: 1093100 675.264 -293.991 319.783 -124.272 778.51 -129.067 340.787 -259.457 -1267.83 PRESSAVG: 1093100 718.621 -164.474 69.1451 -164.474 663.912 32.7109 77.6024 48.1818 -1330.37 GPRESSAVG: 1093100 724.585 -165.931 56.0081 -159.606 659.901 24.5405 76.9839 53.4968 -1326.13 ENERGY: 1093100 6433.7488 12181.4787 5115.2984 258.4846 -113950.2457 1531.3764 3.4450 0.0000 35271.0404 -53155.3735 309.0229 -88426.4139 -52962.1132 308.6165 -12315.2681 61.9827 454919.4675 17.3886 19.4534 SMD 1093200 -15.3039 -9.2146 -5.50174 0 0 -18.1564 PRESSURE: 1093200 -11717.4 -199.174 258.132 -199.174 -11658.7 7.20388 272.853 26.605 -14006.1 GPRESSURE: 1093200 637.927 -227.242 215.665 -130.062 485.444 -136.04 169.655 -29.0302 -1776.85 PRESSAVG: 1093200 750.137 -119.135 170.981 -119.135 524.937 105.248 184.801 125.635 -1257.74 GPRESSAVG: 1093200 755.469 -112.069 173.908 -118.903 512.53 113.941 192.811 129.622 -1249.2 ENERGY: 1093200 6565.8326 12209.7312 5166.5617 270.1135 -113670.0792 1177.0269 2.9042 0.0000 35166.6156 -53111.2937 308.1080 -88277.9092 -52920.5145 308.5199 -12460.7429 -217.8253 455531.1153 5.7789 6.2655 SMD 1093300 -15.2187 -9.44457 -5.34727 0 0 -72.1658 PRESSURE: 1093300 -11382.8 -108.118 437.604 -108.118 -11710 407.761 445.639 438.094 -13143.7 GPRESSURE: 1093300 1185.41 -200.266 267.942 -152.39 1064.67 242.752 220.905 346.246 -842.895 PRESSAVG: 1093300 708.638 -3.76384 90.5496 -3.76384 511.929 -5.94908 103.514 22.0308 -1262.52 GPRESSAVG: 1093300 697.856 -2.8698 94.4677 -17.2477 522.851 -13.3967 100.066 21.5763 -1267.45 ENERGY: 1093300 6400.7405 12200.2179 5114.3296 253.7008 -113970.3641 1617.3128 3.6807 0.0000 35296.7800 -53083.6019 309.2484 -88380.3819 -52890.1935 309.3890 -12078.8540 469.0609 453205.7427 -13.9844 -15.5804 SMD 1093400 -14.5232 -9.60984 -5.61718 0 -0 21.254 PRESSURE: 1093400 -11289.7 -255.308 -213.201 -255.308 -11984.6 20.9851 -202.811 42.6112 -13153.6 GPRESSURE: 1093400 878.584 -118.594 -195.893 -176.651 428.966 -62.8573 -68.5003 33.7377 -1141.88 PRESSAVG: 1093400 613.47 45.855 168.227 45.855 560.948 58.4859 178.377 82.6022 -1224.13 GPRESSAVG: 1093400 617.562 27.4449 173.444 39.4689 559.187 58.283 176.115 78.4107 -1226.6 ENERGY: 1093400 6449.8758 12295.3250 5060.7611 243.0569 -113530.2132 1157.6123 2.8936 0.0000 35194.8723 -53125.8162 308.3556 -88320.6885 -52939.4725 308.7485 -12142.6383 55.2233 454909.4865 -16.5719 -16.6165 SMD 1093500 -13.9888 -9.33481 -5.85251 0 -0 102.659 PRESSURE: 1093500 -11493.1 -225.845 137.947 -225.845 -11936.3 -246.815 151.678 -232.821 -13796.7 GPRESSURE: 1093500 510.81 142.165 147.967 -96.8836 231.642 -261.405 -120.619 -148.156 -1618.14 PRESSAVG: 1093500 660.315 -87.6803 35.3693 -87.6803 619.176 -56.3313 47.0635 -38.3593 -1257.54 GPRESSAVG: 1093500 664.086 -74.0216 26.3253 -69.7254 620.659 -53.0535 58.4953 -28.4638 -1260.24 ENERGY: 1093500 6464.2842 12166.2426 5159.2723 258.8030 -113552.6514 1118.4621 2.4273 0.0000 35239.7382 -53143.4216 308.7487 -88383.1599 -52959.7181 308.4922 -12408.6938 -291.8947 455400.0485 7.3182 8.1693 SMD 1093600 -14.4481 -9.13708 -5.6913 0 -0 46.3082 PRESSURE: 1093600 -11775.3 -115.269 -339.244 -115.269 -11454.3 212.474 -327.317 219.167 -13644.6 GPRESSURE: 1093600 562.139 0.0107858 -208.724 69.5909 767.387 22.5137 -247.419 -12.654 -1366.75 PRESSAVG: 1093600 704.363 -20.6791 -75.3278 -20.6791 555.776 -2.9011 -61.5679 6.12521 -1236.2 GPRESSAVG: 1093600 698.212 -13.6159 -70.1004 -22.9883 544.971 -2.11991 -63.7527 -7.0731 -1229.86 ENERGY: 1093600 6483.5683 12276.2980 5079.1876 256.2671 -113731.3091 1126.5953 1.5804 0.0000 35273.7941 -53234.0185 309.0470 -88507.8126 -53046.1158 309.0282 -12291.4174 -12.4083 453815.3054 7.9788 4.4394 SMD 1093700 -14.7616 -9.36984 -5.58009 0 -0 7.32725 PRESSURE: 1093700 -11401.6 124.545 -230.09 124.545 -11788 70.0904 -222.716 75.5878 -13821.1 GPRESSURE: 1093700 985.54 -15.3217 -73.9387 -3.88547 542.207 34.0388 -115.277 11.8112 -1455.31 PRESSAVG: 1093700 702.123 -11.4926 9.24726 -11.4926 674.236 -38.1615 20.0041 -28.8377 -1362.99 GPRESSAVG: 1093700 701.98 -17.0886 12.497 -19.2925 684.034 -43.9799 18.8363 -24.2529 -1356.29 ENERGY: 1093700 6381.2002 12274.6946 5080.9408 252.8079 -113767.7421 1087.6712 1.0730 0.0000 35374.6106 -53314.7438 309.9303 -88689.3543 -53122.2687 308.7717 -12336.8650 24.1456 454363.4679 4.4576 9.9086 SMD 1093800 -14.2142 -9.52781 -5.31705 0 0 -84.4004 PRESSURE: 1093800 -11605.8 -164.336 -95.4578 -164.336 -11641.7 -42.5331 -81.1666 -43.4662 -14033.4 GPRESSURE: 1093800 580.275 -169.448 14.2465 -168.652 256.085 105.051 -131.589 13.3531 -1702.95 PRESSAVG: 1093800 760.846 -103.724 9.83932 -103.724 504.516 -192.091 20.1486 -191.697 -1289.82 GPRESSAVG: 1093800 772.425 -106.657 15.8814 -105.144 503.768 -182.982 3.73109 -195.027 -1302.26 ENERGY: 1093800 6566.5718 12234.4723 5114.7217 252.7606 -113422.0529 1043.0987 1.5386 0.0000 34880.1992 -53328.6899 305.5986 -88208.8892 -53139.2684 308.3910 -12426.9602 -288.8629 455116.3781 -8.1518 -8.6900 SMD 1093900 -13.2112 -9.0543 -5.29268 0 0 -93.2144 PRESSURE: 1093900 -11027.2 -424.546 -261.939 -424.546 -11501.3 74.7829 -250.739 71.1303 -13709.6 GPRESSURE: 1093900 1063.6 -376.041 18.1585 -315.807 899.843 150.708 65.8557 75.9452 -959.958 PRESSAVG: 1093900 794.544 -106.343 -6.5088 -106.343 708.974 -64.9238 8.25314 -68.2152 -1433.98 GPRESSAVG: 1093900 788.48 -108.89 -14.6197 -84.9661 709.149 -58.0837 13.0422 -65.9123 -1427.61 ENERGY: 1093900 6441.2296 12171.9717 5084.9505 240.5943 -113597.1309 1350.7289 1.6278 0.0000 35041.2297 -53264.7984 307.0095 -88306.0282 -53083.2442 306.9909 -12079.3783 334.4954 453680.9600 23.1793 23.3404 SMD 1094000 -12.8293 -8.95883 -5.41249 0 0 -51.9374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1094000 -11928.7 -62.5569 -47.5354 -62.5569 -11479.3 -37.7968 -38.767 -36.1755 -13569.8 GPRESSURE: 1094000 636.084 -215.097 180.917 -292.493 914.36 8.12521 -5.79673 -71.2432 -1221.97 PRESSAVG: 1094000 699.983 -125.825 173.221 -125.825 736.69 -19.4224 185.472 -21.1938 -1390.88 GPRESSAVG: 1094000 695.018 -109.647 173.886 -143.999 733.967 -21.3525 191.828 -24.765 -1390.97 TIMING: 1094000 CPU: 24973.4, 0.022764/step Wall: 24973.4, 0.022764/step, 31.0222 hours remaining, 176.097656 MB of memory 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 6486.6616 12287.8078 5094.4564 256.3324 -113565.7113 1035.4418 1.8946 0.0000 35147.9145 -53255.2022 307.9442 -88403.1167 -53069.6711 308.3710 -12325.9439 109.4927 454346.7608 15.2660 12.6711 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 -12.8533 -9.28333 -5.36233 0 0 -69.7116 PRESSURE: 1094100 -12346.4 -10.6286 -67.8065 -10.6286 -12246.6 -249.067 -59.3841 -240.028 -13180.8 GPRESSURE: 1094100 56.0389 5.46431 200.751 -37.8293 98.3071 -129.771 147.382 -40.6704 -1390.87 PRESSAVG: 1094100 680.193 -93.9194 75.6679 -93.9194 566.424 -33.1012 84.0598 -25.4679 -1361.26 GPRESSAVG: 1094100 679.698 -109.593 73.0443 -92.1306 568.781 -44.3871 82.361 -25.2547 -1364.78 ENERGY: 1094100 6463.6468 12361.8713 5142.6078 259.9070 -113534.6231 966.5445 1.3222 0.0000 35121.2876 -53217.4359 307.7109 -88338.7235 -53030.6933 309.1525 -12591.2711 -412.1746 455169.2644 -38.2161 -38.7670 SMD 1094200 -13.7373 -9.14262 -5.77755 0 -0 74.1866 PRESSURE: 1094200 -11683.1 -401.166 26.0647 -401.166 -11274.1 -441.222 31.2083 -436.003 -13305.1 GPRESSURE: 1094200 659.158 -359.523 -45.8474 -215.542 869.211 -206.346 -45.9994 -34.4254 -1136.66 PRESSAVG: 1094200 673.536 -86.3729 89.2122 -86.3729 624.74 -106.714 96.9912 -98.1989 -1280.35 GPRESSAVG: 1094200 679.921 -86.1106 88.3956 -70.5701 618.572 -103.35 97.2359 -100.841 -1275.47 ENERGY: 1094200 6438.9604 12312.2597 5087.1657 242.1352 -113601.7887 1135.1217 2.0214 0.0000 35164.2135 -53219.9110 308.0870 -88384.1244 -53033.9848 308.8849 -12087.4236 130.5704 453778.8965 5.9761 7.6738 SMD 1094300 -14.2553 -9.57557 -6.36442 0 -0 277.714 PRESSURE: 1094300 -11857.5 -226.125 -186.696 -226.125 -12384.6 -318.131 -174.273 -316.658 -13950.5 GPRESSURE: 1094300 300.661 -69.8312 58.6722 -170.185 -12.1236 -185.639 -22.7506 -184.294 -1757.78 PRESSAVG: 1094300 692.077 -91.5252 40.5416 -91.5252 609.335 -112.199 49.2359 -111.731 -1314.89 GPRESSAVG: 1094300 681.154 -85.1986 42.0075 -109.044 614.649 -114.146 50.5725 -111.863 -1312.49 ENERGY: 1094300 6450.4338 12225.7947 5051.6660 246.7517 -113286.7795 818.8036 2.7179 0.0000 35309.5746 -53181.0371 309.3605 -88490.6117 -52991.5581 308.4963 -12730.8487 -489.7488 453928.2618 -4.4921 -5.5634 SMD 1094400 -14.7948 -9.70236 -6.15434 0 -0 204.387 PRESSURE: 1094400 -10865.1 23.2956 303.282 23.2956 -10964.8 -298.851 316.975 -296.653 -13002.3 GPRESSURE: 1094400 1158.22 150.428 178.526 -107.961 1190.59 -333.652 341.213 -247.226 -919.985 PRESSAVG: 1094400 675.798 -70.9533 71.8361 -70.9533 523.268 -111.288 85.2995 -107.18 -1239.97 GPRESSAVG: 1094400 684.547 -73.3254 70.1646 -68.7109 515.829 -110.117 89.9041 -106.853 -1248.22 ENERGY: 1094400 6450.1698 12286.1782 5071.2622 241.4823 -113648.3816 1164.4717 1.8922 0.0000 35245.4075 -53187.5178 308.7983 -88432.9252 -52997.3820 308.7589 -11610.7284 476.2768 452875.5037 -13.6336 -15.9465 SMD 1094500 -14.3346 -9.29698 -5.96309 0 -0 137.601 PRESSURE: 1094500 -11460.7 50.7062 385.086 50.7062 -11852 12.0861 394.377 18.2217 -13765.4 GPRESSURE: 1094500 669.114 70.7462 299.144 -93.0159 363.638 -129.881 454.375 6.32612 -1557.21 PRESSAVG: 1094500 759.02 38.879 230.558 38.879 499.705 -113.803 241.619 -107.257 -1289.28 GPRESSAVG: 1094500 757.032 37.6186 231.065 33.904 508.266 -112.284 233.677 -95.867 -1283.6 ENERGY: 1094500 6452.7809 12295.3169 4997.6970 259.9837 -113373.2771 1015.7415 1.7765 0.0000 35225.6377 -53124.3429 308.6251 -88349.9806 -52938.0234 309.2310 -12359.3671 -174.8201 453957.4460 -10.1845 -6.1008 SMD 1094600 -13.968 -9.08409 -5.52703 0 0 -14.2335 PRESSURE: 1094600 -11652.6 316.171 141.159 316.171 -11727 -182.312 153.532 -177.418 -13410.9 GPRESSURE: 1094600 582.981 177.86 207.218 233.16 743.793 8.45608 321.629 -133.045 -1327.42 PRESSAVG: 1094600 715.431 10.964 96.8702 10.964 519.343 -86.0611 109.489 -83.4716 -1193.73 GPRESSAVG: 1094600 728.342 13.171 94.3595 23.817 522.101 -89.3645 114.1 -94.2461 -1197.99 ENERGY: 1094600 6466.5591 12302.5770 5071.5312 239.9410 -113383.0803 974.2091 2.1594 0.0000 35186.2426 -53139.8609 308.2800 -88326.1035 -52948.9388 308.9969 -12263.5264 -0.2160 453819.7566 13.6804 17.4836 SMD 1094700 -13.8958 -9.41454 -5.64239 0 -0 25.4958 PRESSURE: 1094700 -11558.1 343.056 -205.872 343.056 -11558.2 -585.038 -196.365 -565.13 -13327 GPRESSURE: 1094700 974.989 -148.458 12.7793 52.4438 971.925 -344.795 244.137 -450.451 -992.003 PRESSAVG: 1094700 645.591 51.3278 118.692 51.3278 720.624 -37.8953 131.302 -23.6295 -1366.4 GPRESSAVG: 1094700 641.333 48.9524 115.892 34.8921 719.168 -27.799 144.473 -20.026 -1368.88 ENERGY: 1094700 6453.7237 12326.1675 5066.7377 238.8021 -113586.3239 1251.3538 3.6115 0.0000 35194.3934 -53051.5343 308.3514 -88245.9276 -52867.5575 308.6789 -12147.7453 318.3037 452946.2923 -0.0600 -2.7936 SMD 1094800 -13.6799 -9.44131 -6.02365 0 -0 157.595 PRESSURE: 1094800 -12470.3 131.726 127.292 131.726 -11812.9 -330.887 129.326 -294.691 -14280.8 GPRESSURE: 1094800 -80.9434 -1.43949 230.991 -116.382 410.055 -59.5409 194.725 -232.236 -1882.1 PRESSAVG: 1094800 624.821 -31.6926 126.918 -31.6926 732.733 -101.88 131.746 -71.2505 -1369.94 GPRESSAVG: 1094800 615.459 -36.4624 131.307 -32.2373 735.794 -108.372 119.862 -63.611 -1361.5 ENERGY: 1094800 6481.8988 12500.4672 5031.8926 245.7352 -113454.2900 964.1417 6.0421 0.0000 35118.9878 -53105.1246 307.6907 -88224.1124 -52918.1458 309.6809 -12854.6764 -517.6622 454165.2502 -4.1284 -3.4171 SMD 1094900 -13.5266 -9.65211 -6.00684 0 -0 151.41 PRESSURE: 1094900 -11290 -152.343 184.119 -152.343 -11238.4 132.259 194.544 170.117 -13225.5 GPRESSURE: 1094900 1152.3 -123.417 396.438 -223.546 1040.7 104.218 341.68 189.314 -1008.16 PRESSAVG: 1094900 737.731 -32.9537 170.923 -32.9537 625.995 59.4981 174.979 96.7721 -1352.5 GPRESSAVG: 1094900 734.482 -29.3853 175.513 -24.5039 626.042 48.3577 168.071 92.1664 -1354.47 ENERGY: 1094900 6410.3177 12271.7523 5036.4822 228.5463 -113591.6554 1219.2790 9.0338 0.0000 35162.2588 -53253.9852 308.0698 -88416.2440 -53072.0893 309.1943 -11917.9777 394.9488 453307.6834 3.7427 2.0173 SMD 1095000 -13.6259 -9.32809 -5.94203 0 -0 128.546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1095000 -11865.3 542.652 13.6263 542.652 -12081.5 -287.213 32.3018 -267.73 -13721.7 GPRESSURE: 1095000 599.395 211.372 41.8225 209.104 185.923 -224.736 -128.744 84.5521 -1571.52 PRESSAVG: 1095000 597.001 -32.4692 158.37 -32.4692 645.828 74.8366 171.617 103.861 -1403.39 GPRESSAVG: 1095000 609.508 -33.7194 162.424 -34.4809 635.193 78.0537 167.148 95.7971 -1401.38 TIMING: 1095000 CPU: 24996.2, 0.0227659/step Wall: 24996.2, 0.0227659/step, 31.0186 hours remaining, 176.097656 MB of memory 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 6388.7478 12255.2433 5024.0941 222.8328 -113649.7074 1349.6991 5.0510 0.0000 35180.4027 -53223.6366 308.2288 -88404.0393 -53031.5607 308.6945 -12556.1887 -262.0689 454911.2504 -53.5189 -52.2267 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 -14.0015 -9.09676 -6.15166 0 -0 201.024 PRESSURE: 1095100 -11566.9 -31.8286 146.836 -31.8286 -11734.4 -90.1316 160.286 -79.2657 -12833.4 GPRESSURE: 1095100 852.202 119.528 163.117 60.6417 777.436 146.464 -18.8084 152.771 -698.284 PRESSAVG: 1095100 600.987 -17.1623 44.8783 -17.1623 656.313 54.3822 60.4263 69.13 -1185.35 GPRESSAVG: 1095100 599.679 -17.0684 40.0492 -16.0047 656.571 66.143 71.2143 60.0176 -1191.01 ENERGY: 1095100 6410.5719 12247.4272 5088.3660 248.7967 -113741.7857 1221.3770 2.4878 0.0000 35237.9382 -53284.8208 308.7329 -88522.7590 -53091.2454 309.1467 -12044.8778 310.4513 454235.9035 23.9820 21.7461 SMD 1095200 -14.5156 -9.36212 -6.14469 0 -0 198.255 PRESSURE: 1095200 -12365.1 -495.309 328.989 -495.309 -11001.9 -99.4553 342.529 -80.433 -13053.7 GPRESSURE: 1095200 208.897 -389.223 288.498 -109.71 1110.2 -111.437 181.389 -42.816 -1092.28 PRESSAVG: 1095200 584.786 27.7756 149.432 27.7756 651.886 8.961 165.18 22.5193 -1201.21 GPRESSAVG: 1095200 577.919 41.3255 146.955 31.2254 654.738 -4.76113 162.689 38.8758 -1202.54 ENERGY: 1095200 6388.1413 12255.1722 5026.6303 259.4584 -113714.7856 1400.8843 3.4171 0.0000 35089.1508 -53291.9312 307.4293 -88381.0820 -53106.9161 309.0250 -12140.2267 75.6056 454526.9441 11.8218 10.0376 SMD 1095300 -14.1587 -9.45038 -5.71051 0 -0 47.0755 PRESSURE: 1095300 -12214.6 18.0033 -70.9089 18.0033 -11505.7 80.2771 -62.2656 114.762 -13050.5 GPRESSURE: 1095300 465.606 81.7576 31.6908 111.674 614.165 265.255 -58.8612 87.3281 -1198.01 PRESSAVG: 1095300 544.689 -109.692 96.2476 -109.692 699.855 -76.6843 105.613 -49.2225 -1302.87 GPRESSAVG: 1095300 547.647 -107.903 95.3774 -116.306 692.437 -62.5042 117.166 -56.664 -1295.23 ENERGY: 1095300 6433.8077 12302.7274 4986.3122 233.2601 -113903.3240 1349.3379 4.2655 0.0000 35357.2074 -53236.4059 309.7779 -88593.6133 -53047.7158 308.7512 -12256.9486 -39.4126 454217.3696 -19.4415 -18.3822 SMD 1095400 -14.3205 -9.10767 -5.41158 0 0 -57.1195 PRESSURE: 1095400 -11684.6 -215.658 144.308 -215.658 -12131.6 -2.58657 162.095 15.2878 -13517.5 GPRESSURE: 1095400 461.556 -225.175 159.468 -17.7694 136.946 22.1178 371.519 86.2084 -1586.08 PRESSAVG: 1095400 594.929 -69.4059 271.638 -69.4059 618.406 14.7347 290.1 42.5163 -1104.33 GPRESSAVG: 1095400 591.148 -88.4482 270.182 -64.8512 627.264 7.67979 271.359 42.9665 -1104.98 ENERGY: 1095400 6406.5735 12232.3904 5035.1628 242.7202 -113649.3272 1158.4428 2.8159 0.0000 35297.2531 -53273.9685 309.2526 -88571.2216 -53086.3106 309.0788 -12444.5847 -329.1920 454597.6612 36.3345 37.8107 SMD 1095500 -14.4251 -9.07572 -5.91916 0 -0 118.864 PRESSURE: 1095500 -11040.1 -251.648 -76.9208 -251.648 -11351.9 -292.567 -70.2386 -277.691 -13308.5 GPRESSURE: 1095500 939.26 -125.837 304.974 -20.3408 856.556 -188.052 300.499 -232.851 -1080.03 PRESSAVG: 1095500 602.984 -66.8151 191.93 -66.8151 510.692 -107.668 203.409 -90.0842 -1145.07 GPRESSAVG: 1095500 599.22 -65.0235 188.671 -59.7981 517.435 -104.476 216.148 -78.4677 -1143.35 ENERGY: 1095500 6406.0506 12299.4876 5054.9490 233.2778 -113812.7368 1414.7534 2.3452 0.0000 35146.4488 -53255.4244 307.9313 -88401.8732 -53071.8018 308.8737 -11900.1743 238.5961 454289.9796 -10.4657 -8.8983 SMD 1095600 -14.0454 -8.91478 -5.78876 0 -0 73.2183 PRESSURE: 1095600 -11462.5 -426.839 -80.3633 -426.839 -12129.5 92.7474 -72.8687 107.444 -13653 GPRESSURE: 1095600 687.216 -277.913 -20.9799 -328.526 317.801 -14.2937 169.076 6.33168 -1274.52 PRESSAVG: 1095600 633.046 -165.665 47.3722 -165.665 653.381 -7.79897 51.7957 5.74251 -1354.24 GPRESSAVG: 1095600 640.051 -154.437 49.1932 -176.014 649.689 -7.98407 45.1549 7.95737 -1353.01 ENERGY: 1095600 6484.2341 12255.7590 5052.3265 255.4630 -113632.0876 1241.8841 3.2271 0.0000 35208.8681 -53130.3258 308.4782 -88339.1938 -52940.4336 308.9846 -12414.9967 -89.8337 454671.5224 -22.6049 -21.0889 SMD 1095700 -14.1254 -9.19368 -5.1175 0 0 -160.323 PRESSURE: 1095700 -11697.7 -391.462 -24.8424 -391.462 -12508.9 -59.37 -12.0732 -42.7159 -14229.2 GPRESSURE: 1095700 537.344 -268.866 13.2028 -284.885 269.568 -194.601 106.243 -78.2716 -1605.57 PRESSAVG: 1095700 763.991 -91.171 86.7915 -91.171 517.004 -52.3293 98.9699 -38.2734 -1315.83 GPRESSAVG: 1095700 758.714 -92.4906 87.9969 -92.0602 525.91 -50.6247 110.288 -46.4232 -1318.17 ENERGY: 1095700 6543.5486 12223.7409 5033.4413 238.3352 -113457.2297 1096.2316 3.6562 0.0000 35246.2785 -53071.9975 308.8060 -88318.2760 -52886.2768 308.9210 -12811.9555 -266.2199 455376.7525 -11.6116 -11.1810 SMD 1095800 -13.7418 -9.0291 -5.29314 0 0 -99.6531 PRESSURE: 1095800 -11404.3 -10.7194 16.096 -10.7194 -12448.4 125.155 35.8708 122.049 -13354.4 GPRESSURE: 1095800 701.928 22.5269 -145.812 151.831 166.956 138.15 108.198 58.203 -1175.91 PRESSAVG: 1095800 715.604 -47.1108 68.4556 -47.1108 527.995 -57.595 85.0639 -50.7863 -1186.12 GPRESSAVG: 1095800 711.933 -51.0653 66.2551 -46.2387 516.025 -56.5888 79.2005 -61.8388 -1191.16 ENERGY: 1095800 6501.8330 12392.2396 5012.1737 227.7739 -113393.2866 1070.1390 3.3107 0.0000 35086.8971 -53098.9197 307.4096 -88185.8168 -52909.9757 309.2670 -12402.3357 -102.3429 455604.5415 19.1584 12.2655 SMD 1095900 -13.9901 -8.91834 -5.59695 0 -0 5.53994 PRESSURE: 1095900 -10865.9 -362.383 269.927 -362.383 -11697 -77.8415 280.447 -77.8007 -13042.2 GPRESSURE: 1095900 1332.2 -182.814 129.394 -191.621 569.129 -131.435 59.2532 -130.824 -918.095 PRESSAVG: 1095900 746.155 -127.572 30.4452 -127.572 574.428 -66.8793 46.466 -69.7488 -1322.62 GPRESSAVG: 1095900 746.599 -112.028 29.0036 -128.401 576.757 -74.6861 51.6752 -55.0203 -1319.49 ENERGY: 1095900 6469.9913 12240.4930 5023.0942 227.3731 -113682.6635 1343.0285 2.6660 0.0000 35422.0062 -52954.0111 310.3456 -88376.0173 -52763.7412 309.4210 -11868.3766 327.7436 453860.9375 -0.6801 1.2894 SMD 1096000 -14.3618 -9.27684 -5.64697 0 -0 22.5713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1096000 -11669.2 -17.149 44.8042 -17.149 -11435.7 -63.1614 56.4502 -57.8985 -13107.6 GPRESSURE: 1096000 341.955 -162.481 124.92 -28.7303 485.123 -23.1454 137.63 -118.745 -1209.22 PRESSAVG: 1096000 712.639 -61.7136 95.6256 -61.7136 623.498 -42.1211 106.072 -35.825 -1360.68 GPRESSAVG: 1096000 716.531 -84.4564 103.091 -49.846 625.157 -37.3249 90.0354 -44.0303 -1364.56 TIMING: 1096000 CPU: 25019.1, 0.0228996/step Wall: 25019.1, 0.0228996/step, 31.1944 hours remaining, 176.097656 MB of memory 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 6419.0832 12215.2609 5042.5036 227.7223 -113378.8932 1058.6289 2.8038 0.0000 35339.1181 -53073.7724 309.6194 -88412.8905 -52879.1924 309.6312 -12070.8292 -127.3816 455185.1927 -8.1821 -7.6256 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 -14.4605 -9.23357 -5.3901 0 0 -67.0142 PRESSURE: 1096100 -11391.5 -170.665 28.8813 -170.665 -10919.8 192.638 27.7823 190.165 -12816.3 GPRESSURE: 1096100 755.066 -94.8043 121.406 -182.666 1158.4 242.274 71.3894 206.295 -744.013 PRESSAVG: 1096100 644.903 -74.6024 103.492 -74.6024 666.73 -20.6647 108.112 -19.5905 -1283.06 GPRESSAVG: 1096100 648.253 -74.4045 98.5129 -81.7904 658.778 -11.8476 108.656 -17.6514 -1280.3 ENERGY: 1096100 6421.9391 12184.2992 5006.4366 257.9812 -113646.0720 1267.2592 3.9641 0.0000 35489.1605 -53015.0321 310.9340 -88504.1926 -52832.0468 309.4903 -11709.2081 389.8188 454791.7145 9.5255 8.9100 SMD 1096200 -14.342 -9.62109 -5.10371 0 0 -166.851 PRESSURE: 1096200 -11604.8 -147.56 -245.846 -147.56 -12022.7 -99.3975 -233.543 -103.326 -13883.6 GPRESSURE: 1096200 556.128 -100.272 -62.0876 81.7342 268.665 67.2624 10.363 140.81 -1403.55 PRESSAVG: 1096200 594.419 -110.758 61.4843 -110.758 620.044 110.65 69.9445 104.826 -1202.68 GPRESSAVG: 1096200 600.919 -98.3101 80.1824 -114.126 625.636 93.1188 76.1263 107.16 -1202.11 ENERGY: 1096200 6542.4178 12085.1642 5044.5942 245.8756 -113304.6308 1097.0989 5.0475 0.0000 35297.8492 -52986.5833 309.2578 -88284.4326 -52803.3365 309.9545 -12503.6859 -192.9177 455177.6566 3.9282 8.1495 LDB: ============= START OF LOAD BALANCING ============== 25032.4 LDB: ============== END OF LOAD BALANCING =============== 25032.4 SMD 1096300 -14.7026 -9.14995 -5.66148 0 -0 26.5677 PRESSURE: 1096300 -11129.5 25.6831 -55.9912 25.6831 -11512.8 -306.297 -45.4086 -306.603 -13518.6 GPRESSURE: 1096300 965.107 60.3358 -137.006 -28.9644 812.799 -129.409 146.003 -172.509 -1174.12 PRESSAVG: 1096300 569.571 -71.5071 116.306 -71.5071 639.583 100.873 128.452 99.5174 -1217.25 GPRESSAVG: 1096300 573.453 -74.1641 104.944 -66.0035 638.43 105.754 129.475 94.315 -1212.85 ENERGY: 1096300 6434.8339 12417.1015 4996.2693 232.9154 -113401.2482 1237.2169 3.6232 0.0000 35126.0349 -52953.2531 307.7525 -88079.2880 -52763.4886 309.5475 -12053.6590 201.2610 455249.5416 -2.6986 -0.3237 LDB: ============= START OF LOAD BALANCING ============== 25034.7 LDB: TIME 25034.7 LOAD: AVG 1.55311 MAX 1.60913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27535 LDB: TIME 25034.7 LOAD: AVG 1.55311 MAX 1.60913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27535 LDB: ============== END OF LOAD BALANCING =============== 25034.7 SMD 1096400 -14.5027 -9.3931 -6.26556 0 -0 236.075 PRESSURE: 1096400 -12225.9 18.8195 157.192 18.8195 -11354.6 118.84 159.308 120.937 -13263.1 GPRESSURE: 1096400 380.129 -5.15923 148.784 -36.0547 1027.1 148.185 215.457 174.778 -1147.45 PRESSAVG: 1096400 518.201 -35.7372 32.0637 -35.7372 620.502 69.3366 37.5747 69.1545 -1142.03 GPRESSAVG: 1096400 508.527 -46.6163 25.8861 -38.8678 621.647 69.5202 34.8505 71.3465 -1144.16 ENERGY: 1096400 6476.4545 12308.7185 5020.3667 258.4831 -113651.9524 1163.8812 1.9471 0.0000 35373.8244 -53048.2767 309.9234 -88422.1012 -52862.8608 309.8610 -12281.1779 86.5942 454973.4761 -1.1082 -4.6619 SMD 1096500 -14.4824 -9.11745 -6.05598 0 -0 162.921 PRESSURE: 1096500 -12102.9 -129.035 -0.045595 -129.035 -12026.6 203.226 8.4454 212.946 -13378.3 GPRESSURE: 1096500 153.048 -172.111 -48.1301 116.168 444.096 150.693 151.193 260.692 -1627.3 PRESSAVG: 1096500 531.977 -28.9037 -12.6266 -28.9037 718.419 89.8484 -9.77155 92.6856 -1225.74 GPRESSAVG: 1096500 526.681 -30.1924 -14.6113 -35.6282 719.205 98.216 -10.7749 80.7599 -1230.94 ENERGY: 1096500 6451.8125 12292.5800 5016.5407 247.3691 -113375.2233 1028.1845 2.2559 0.0000 35350.2091 -52986.2716 309.7165 -88336.4806 -52799.6798 309.7852 -12502.6055 -343.3858 455115.9178 8.2182 4.9823 SMD 1096600 -14.5057 -9.41124 -5.69801 0 -0 38.2159 PRESSURE: 1096600 -11659.3 64.2302 -275.264 64.2302 -11485.5 -140.485 -276.707 -131.508 -12522.5 GPRESSURE: 1096600 710.144 82.2125 -277.523 -79.2756 826.632 -70.5154 -341.159 141.587 -754.836 PRESSAVG: 1096600 543.405 -164.563 12.4863 -164.563 728.783 44.2503 17.3761 53.0018 -1259.54 GPRESSAVG: 1096600 542.699 -151.411 13.6306 -162.391 727.697 41.6471 22.6314 73.4098 -1259.03 ENERGY: 1096600 6471.9741 12247.7318 5051.2061 246.2093 -113568.2620 1398.7568 2.0718 0.0000 35246.2699 -52904.0421 308.8059 -88150.3120 -52721.4765 309.7552 -11889.1180 260.6468 454416.2793 4.2163 3.7878 SMD 1096700 -14.6079 -9.612 -5.39914 0 0 -65.9576 PRESSURE: 1096700 -11841.3 -180.821 41.0533 -180.821 -11215.9 118.518 44.6198 129.577 -13378.2 GPRESSURE: 1096700 354.23 -96.3654 -157.057 -97.135 711.095 69.9924 -53.9734 355.315 -1364.37 PRESSAVG: 1096700 529.068 -70.4863 59.8909 -70.4863 704.611 115.721 60.2328 124.23 -1246.36 GPRESSAVG: 1096700 533.91 -80.9419 54.2863 -69.2098 700.835 106.319 55.5291 113.24 -1242.43 ENERGY: 1096700 6393.1522 12331.4160 4996.3834 248.0677 -113288.1286 1079.7821 2.4463 0.0000 35194.4279 -53042.4530 308.3517 -88236.8809 -52849.6234 309.8091 -12145.1667 -99.6814 456082.0766 -4.2261 -2.5602 SMD 1096800 -14.4366 -9.20588 -4.97835 0 0 -212.483 PRESSURE: 1096800 -11553.6 -164.76 203.933 -164.76 -11475 70.133 204.116 88.1929 -13567.9 GPRESSURE: 1096800 472.856 82.8694 135.615 46.6384 512.248 206.834 175.713 80.2092 -1355.98 PRESSAVG: 1096800 622.9 -106.154 83.0144 -106.154 701.453 77.4062 85.4056 93.5442 -1327.61 GPRESSAVG: 1096800 620.962 -93.5282 89.1931 -106.661 707.42 79.8967 86.1992 91.4464 -1327.85 ENERGY: 1096800 6439.1375 12300.5095 5013.5906 234.8658 -113439.5463 1148.7290 1.9450 0.0000 35207.3908 -53093.3781 308.4653 -88300.7688 -52905.5349 308.9943 -12198.8407 -123.6253 455362.6563 -1.0858 0.1782 SMD 1096900 -14.6831 -9.30827 -5.59811 0 -0 2.46996 PRESSURE: 1096900 -11548 -30.1871 -67.2182 -30.1871 -11606.3 -146.193 -68.3901 -133.86 -13696.3 GPRESSURE: 1096900 630.193 -33.2297 31.4308 -31.7509 486.356 85.8484 13.5629 -7.87187 -1582.51 PRESSAVG: 1096900 575.179 -149.359 152.756 -149.359 751.167 38.0131 150.821 54.0556 -1266.84 GPRESSAVG: 1096900 581.555 -154.592 145.449 -149.777 745.06 48.6981 161.871 59.1776 -1268.26 ENERGY: 1096900 6491.0309 12316.2311 4969.4057 221.9780 -113514.8928 1469.1912 2.0412 0.0000 35131.7749 -52913.2399 307.8028 -88045.0148 -52733.1344 309.3678 -12283.5382 -155.3196 455572.5515 19.8363 19.4502 SMD 1097000 -14.2673 -8.86348 -6.08971 0 -0 172.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1097000 -11348.7 -180.742 72.0594 -180.742 -11358.9 -288.124 69.7524 -285.677 -13508.1 GPRESSURE: 1097000 978.063 2.8472 68.6658 -244.31 1192.08 -103.23 31.5298 -233.989 -1064.81 PRESSAVG: 1097000 581.742 -114.178 58.327 -114.178 682.854 -50.9144 57.4069 -45.564 -1285.93 GPRESSAVG: 1097000 582.588 -131.47 67.0546 -107.314 692.77 -59.9701 49.65 -38.5153 -1286.35 TIMING: 1097000 CPU: 25041.9, 0.0228455/step Wall: 25041.9, 0.0228455/step, 31.1142 hours remaining, 176.097656 MB of memory 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 6417.6712 12319.5553 4964.2399 251.9244 -113457.8338 1484.3412 2.5587 0.0000 35132.2595 -52885.2835 307.8070 -88017.5431 -52699.6927 309.3775 -12071.9166 368.4470 454791.3308 -7.1115 -3.6645 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 -14.2264 -9.30919 -5.77506 0 -0 63.2476 PRESSURE: 1097100 -11676.5 42.989 166.524 42.989 -11519.3 -350.725 167.388 -344.379 -13564 GPRESSURE: 1097100 935.138 -26.5843 132.552 34.8822 786.544 38.3947 60.185 -82.7541 -1295.09 PRESSAVG: 1097100 578.441 -131.22 100.295 -131.22 684.072 -131.916 101.69 -126.053 -1280.33 GPRESSAVG: 1097100 571.217 -115.936 97.8445 -136.049 679.125 -121.279 102.746 -131.59 -1274.86 ENERGY: 1097100 6546.8971 12218.2225 5065.8084 247.0950 -113668.0675 1545.1595 2.7881 0.0000 35230.3784 -52811.7185 308.6667 -88042.0969 -52628.8938 309.2498 -12253.2603 142.1989 454281.5269 -5.9402 -8.1719 SMD 1097200 -14.6431 -9.26964 -5.10312 0 0 -170.53 PRESSURE: 1097200 -11653 -199.907 61.4611 -199.907 -11395.1 -156.107 71.4858 -151.398 -13018.1 GPRESSURE: 1097200 715.544 -127.41 177.562 -155.994 770.225 -107.83 193.106 -97.3265 -1234.42 PRESSAVG: 1097200 621.263 -27.8258 60.5568 -27.8258 610.544 28.4772 67.44 34.8192 -1313.44 GPRESSAVG: 1097200 624.683 -26.8224 69.9795 -29.5451 612.064 18.5771 60.695 32.1131 -1326.7 ENERGY: 1097200 6344.8429 12249.8731 5060.9527 242.7423 -113487.5039 1347.3182 1.8549 0.0000 35375.3069 -52864.6128 309.9364 -88239.9198 -52672.1234 309.9466 -12022.0359 83.7820 455036.9793 -27.2098 -29.9850 SMD 1097300 -15.193 -9.34547 -4.96696 0 0 -218.178 PRESSURE: 1097300 -11384.3 -118.068 -0.0356261 -118.068 -11845 69.8447 14.0287 71.2712 -12921.8 GPRESSURE: 1097300 852.382 -229.368 209.218 -105.716 648.964 126.971 31.1075 180.138 -1287.95 PRESSAVG: 1097300 602.442 -101.862 43.181 -101.862 737.963 -78.07 55.374 -73.4178 -1238.69 GPRESSAVG: 1097300 606.375 -96.3218 34.1936 -97.1024 739.151 -74.4586 57.3147 -76.6314 -1236.99 ENERGY: 1097300 6528.0788 12334.7763 5030.2794 231.8873 -113419.5391 1314.3072 2.0512 0.0000 35145.5837 -52832.5752 307.9237 -87978.1589 -52651.4537 309.2193 -12050.3852 71.1319 453965.3340 33.9058 36.1776 SMD 1097400 -14.5525 -9.67136 -5.32759 0 0 -93.246 PRESSURE: 1097400 -11284.5 -203.913 -204.396 -203.913 -12205.2 134.705 -184.948 144.052 -13397.2 GPRESSURE: 1097400 734.641 -160.828 -48.1326 -158.348 328.347 110.529 -85.442 -19.7957 -1478.12 PRESSAVG: 1097400 638.44 -123.467 6.95259 -123.467 708.509 -43.5423 26.4721 -37.908 -1285.22 GPRESSAVG: 1097400 636.808 -119.913 13.1229 -117.463 705.362 -50.3153 23.1066 -39.6029 -1277.3 ENERGY: 1097400 6388.1195 12109.5204 4957.2011 242.7032 -113160.7821 1053.6845 2.3881 0.0000 35543.4544 -52863.7109 311.4096 -88407.1653 -52678.6827 309.7243 -12295.6259 -138.3776 454475.5178 20.5753 21.6236 SMD 1097500 -14.4128 -8.88654 -5.71622 0 -0 41.4147 PRESSURE: 1097500 -11193.5 -80.3806 92.103 -80.3806 -11279.6 92.6551 95.6951 100.201 -13050.2 GPRESSURE: 1097500 919.984 -112.672 38.689 68.376 1198.03 54.4489 157.244 121.92 -911.831 PRESSAVG: 1097500 722.906 -36.7815 144.786 -36.7815 665.949 -53.9114 156.055 -46.7975 -1323.17 GPRESSAVG: 1097500 716.929 -41.6131 137.502 -38.8203 667.053 -45.7629 164.397 -29.9637 -1323.49 ENERGY: 1097500 6397.7014 12267.8108 5023.2828 243.4264 -113621.7723 1436.5696 1.4579 0.0000 35412.3372 -52839.1862 310.2609 -88251.5233 -52651.7003 309.7051 -11841.0815 402.0614 453307.3509 21.8961 20.1639 SMD 1097600 -14.2482 -8.61232 -6.15125 0 -0 192.198 PRESSURE: 1097600 -11582.6 -306.118 367.683 -306.118 -11376.7 129.029 368.164 135.739 -13332.3 GPRESSURE: 1097600 591.3 -288.803 370.492 -270.593 846.12 -200.069 405.345 114.369 -923.188 PRESSAVG: 1097600 657.586 -7.02777 155.169 -7.02777 691.743 15.3797 157.242 24.8012 -1351.85 GPRESSAVG: 1097600 668.946 -12.9909 157.348 -17.3806 684.582 18.9162 154.164 7.03114 -1345.51 ENERGY: 1097600 6363.4615 12368.3193 5056.7279 246.7365 -113380.4722 1074.6746 1.2233 0.0000 35486.1537 -52783.1753 310.9076 -88269.3291 -52590.9211 309.8588 -12097.1886 171.4106 453891.0924 -0.8415 2.6710 SMD 1097700 -14.3174 -9.41349 -6.2816 0 -0 237.133 PRESSURE: 1097700 -11974.8 142.593 -25.3512 142.593 -11601.1 487.625 -21.4086 494.783 -14016.6 GPRESSURE: 1097700 319.58 259.012 310.73 55.4466 383.295 213.634 143.587 275.315 -1465.81 PRESSAVG: 1097700 590.42 -48.2749 192.299 -48.2749 709.771 129.918 196.04 135.271 -1310.87 GPRESSAVG: 1097700 598.431 -43.0589 195.524 -38.4425 713.805 121.426 186.303 139.731 -1318.25 ENERGY: 1097700 6441.9730 12411.5737 4985.8035 238.7771 -113227.1745 1018.9423 1.8978 0.0000 35388.1383 -52740.0689 310.0489 -88128.2072 -52552.2150 310.9270 -12530.8427 -254.3103 454138.3186 -3.5610 -2.0057 SMD 1097800 -14.455 -9.49358 -5.69509 0 -0 33.0347 PRESSURE: 1097800 -11540.9 -98.9432 -153.444 -98.9432 -11577.8 131.527 -150.839 141.072 -13479.2 GPRESSURE: 1097800 1081.88 90.8248 26.5497 -98.2595 803.775 15.0237 -184.266 82.1345 -973.507 PRESSAVG: 1097800 642.56 -13.4335 91.1947 -13.4335 681.395 11.1015 94.4398 19.3719 -1287.18 GPRESSAVG: 1097800 630.508 -11.6574 78.8822 -10.7187 681.701 8.33413 97.2965 11.9539 -1285.13 ENERGY: 1097800 6477.9181 12291.5578 5062.6125 247.3382 -113240.6306 1165.4063 1.4985 0.0000 35350.7820 -52643.5171 309.7216 -87994.2991 -52460.5210 310.9937 -12199.2970 304.0507 454535.4720 12.2572 9.0264 SMD 1097900 -14.5594 -9.33306 -5.09047 0 0 -177.355 PRESSURE: 1097900 -11760.7 180.88 203.021 180.88 -11825.5 313.841 201.424 319.759 -13395.9 GPRESSURE: 1097900 702.129 124.351 115.303 22.8492 608.205 94.6835 -53.4403 219.934 -1188.29 PRESSAVG: 1097900 715.888 -45.97 133.784 -45.97 630.31 131.611 134.858 138.714 -1347.76 GPRESSAVG: 1097900 720.964 -53.3054 126.602 -52.778 636.768 125.01 137.345 141.333 -1357.82 ENERGY: 1097900 6400.8574 12329.0749 5057.1202 250.5469 -113478.2920 1291.3718 1.5221 0.0000 35551.9715 -52595.8272 311.4843 -88147.7987 -52409.4738 311.0392 -12327.3549 40.6824 453809.2525 -0.5192 -0.0299 SMD 1098000 -14.8695 -9.33539 -5.38348 0 0 -75.9114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1098000 -12405.7 -480.219 435.59 -480.219 -11370.6 -77.5259 441.118 -80.2914 -13366 GPRESSURE: 1098000 275.732 -221.572 179.817 -245.859 622.366 -33.8441 132.602 9.1117 -1288.84 PRESSAVG: 1098000 616.07 -55.1516 202.619 -55.1516 668.325 99.317 204.901 100.054 -1223.27 GPRESSAVG: 1098000 606.172 -42.7138 216.34 -52.4387 658.746 113.245 194.837 100.048 -1211.81 TIMING: 1098000 CPU: 25064.7, 0.022796/step Wall: 25064.7, 0.022796/step, 31.0406 hours remaining, 176.097656 MB of memory 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 6504.4508 12339.9156 5014.3468 269.6347 -113283.0632 1109.6564 2.2245 0.0000 35312.6926 -52730.1419 309.3879 -88042.8345 -52547.2805 310.7295 -12380.7736 -130.2460 455568.8565 20.3735 17.7021 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 -14.4548 -8.95984 -6.04984 0 -0 155.228 PRESSURE: 1098100 -12128.7 -474.001 295.07 -474.001 -11880.4 49.2936 306.574 51.369 -14223.9 GPRESSURE: 1098100 266.324 -191.396 25.098 -169.99 666.939 -40.0853 -71.3187 -107.168 -1905.43 PRESSAVG: 1098100 558.635 -131.215 132.68 -131.215 637.574 -74.9156 140.729 -77.8983 -1207.54 GPRESSAVG: 1098100 561.024 -139.605 124.992 -116.771 645 -83.1195 145.412 -69.5573 -1217.94 ENERGY: 1098100 6482.1636 12322.4007 4982.8089 243.5762 -113300.7879 1090.7872 4.6251 0.0000 35399.1375 -52775.2886 310.1452 -88174.4262 -52583.0769 310.1012 -12744.3130 -324.0555 455537.3121 -3.7760 -3.9716 SMD 1098200 -13.9801 -8.4961 -6.17264 0 -0 197.544 PRESSURE: 1098200 -11199.7 -78.6091 229.562 -78.6091 -11462.9 -7.59834 241.088 5.81704 -13123.6 GPRESSURE: 1098200 836.393 -21.6956 159.809 30.105 796.954 99.2149 203.451 -51.5189 -1007.51 PRESSAVG: 1098200 655.676 -19.3595 155.06 -19.3595 700.064 -82.7716 170.279 -74.3709 -1278.2 GPRESSAVG: 1098200 638.077 -19.9315 164.621 -22.3751 702.858 -76.8227 178.214 -78.8621 -1269.23 ENERGY: 1098200 6368.0904 12366.9216 5015.9329 262.8226 -113403.6795 1275.1643 5.4262 0.0000 35248.6405 -52860.6809 308.8267 -88109.3214 -52669.0961 310.5914 -11928.6981 208.6107 454461.6638 25.8476 23.8999 SMD 1098300 -14.2849 -8.84096 -5.99186 0 -0 134.395 PRESSURE: 1098300 -11089.1 -144.162 547.415 -144.162 -11152.8 -27.802 552.415 -17.7391 -13347 GPRESSURE: 1098300 1158.02 -212.088 513.844 36.5871 998.839 -51.1744 365.984 157.951 -1017.72 PRESSAVG: 1098300 614.456 -83.6038 231.873 -83.6038 560.729 -62.8228 242.673 -51.7202 -1287.5 GPRESSAVG: 1098300 621.777 -85.4294 222.562 -96.1505 562.325 -60.1799 241.369 -53.754 -1284 ENERGY: 1098300 6517.4830 12244.4331 5006.6449 255.1696 -113640.9344 1327.3758 2.1490 0.0000 35334.2693 -52953.4097 309.5769 -88287.6790 -52768.6632 309.5005 -11862.9758 379.7109 454702.2823 -37.4392 -33.2995 SMD 1098400 -14.2995 -8.53526 -5.71247 0 -0 36.9864 PRESSURE: 1098400 -11548.5 76.3979 343.117 76.3979 -11106.7 -204.234 350.183 -196.189 -13560.6 GPRESSURE: 1098400 278.44 138.795 230.655 123.991 873.437 -173.155 433.676 -55.3671 -1288.39 PRESSAVG: 1098400 599.327 10.3988 188.816 10.3988 724.712 -42.2743 194.199 -30.5863 -1267.08 GPRESSAVG: 1098400 610.488 3.39722 200.338 13.617 717.279 -53.0824 202.953 -20.7145 -1269.67 ENERGY: 1098400 6422.9133 12369.2064 5040.4336 253.3485 -113617.3195 1211.5086 2.7732 0.0000 35345.5235 -52971.6124 309.6755 -88317.1359 -52774.4214 309.1204 -12071.9406 -45.5050 455053.1153 18.9877 19.3657 SMD 1098500 -14.36 -8.71317 -5.30463 0 0 -105.041 PRESSURE: 1098500 -11056 -75.327 284.086 -75.327 -11408.9 -123.971 291.691 -120.505 -12984 GPRESSURE: 1098500 953.498 181.128 223.372 43.7816 711.678 -258.451 96.1034 -178.78 -1291.96 PRESSAVG: 1098500 543.173 95.2325 191.502 95.2325 620.897 -59.4628 198.912 -55.1877 -1157.38 GPRESSAVG: 1098500 534.504 114.455 187.542 83.8749 623.095 -61.8724 187.736 -68.2172 -1156.19 ENERGY: 1098500 6445.0749 12184.2378 5087.9246 248.5459 -113381.0189 1118.7632 2.5800 0.0000 35322.2062 -52971.6863 309.4712 -88293.8925 -52787.4701 309.8424 -11816.3309 124.4056 455423.8448 2.2315 0.4685 SMD 1098600 -15.0598 -9.02871 -5.19021 0 0 -145.137 PRESSURE: 1098600 -11466.3 -98.1968 -114.979 -98.1968 -12020.8 -57.8649 -111.534 -48.7809 -13723.9 GPRESSURE: 1098600 516.17 -196.538 30.3383 67.9826 453.759 -127.364 -223.655 173.233 -1933.96 PRESSAVG: 1098600 588.433 69.3143 65.7342 69.3143 759.013 -55.3891 71.9302 -49.6947 -1278.45 GPRESSAVG: 1098600 594.062 65.8677 63.0413 71.7755 765.522 -52.8101 74.2785 -39.7141 -1283.4 ENERGY: 1098600 6451.2588 12330.1156 5043.2090 259.1430 -113558.2386 1225.1171 1.9368 0.0000 35292.7239 -52954.7344 309.2129 -88247.4584 -52767.5822 309.7989 -12403.6987 -321.3424 455375.5064 22.9997 25.3947 SMD 1098700 -15.1574 -9.24339 -5.24671 0 0 -125.856 PRESSURE: 1098700 -11359.2 138.386 159.351 138.386 -11816.9 180.012 159.466 204.331 -13264.2 GPRESSURE: 1098700 938.972 218.478 307.656 67.9236 844.035 140.126 148.612 292.253 -1225.23 PRESSAVG: 1098700 640.275 69.491 83.3246 69.491 610.785 -26.0118 84.0771 -9.17892 -1243.71 GPRESSAVG: 1098700 645.098 60.6426 88.1976 78.0744 610.264 -28.1402 86.8902 -7.87955 -1244.24 ENERGY: 1098700 6409.2910 12223.2717 5085.9509 246.6391 -113390.9621 1273.5488 2.5809 0.0000 35205.7291 -52943.9506 308.4507 -88149.6797 -52755.0621 309.9088 -12146.7903 185.9260 455390.2955 2.4517 3.7067 SMD 1098800 -14.5524 -8.83423 -5.68221 0 -0 25.0867 PRESSURE: 1098800 -11894.8 206.459 -225.458 206.459 -11972.7 4.1442 -229.553 27.7076 -13627.2 GPRESSURE: 1098800 454.745 80.4045 50.0264 126.012 614.129 -36.9378 0.344304 17.3713 -1347.78 PRESSAVG: 1098800 693.147 83.436 135.701 83.436 557.063 122.19 131.076 146.852 -1265.42 GPRESSAVG: 1098800 688.004 89.4022 132.85 79.7426 553.962 124.204 145.098 141.97 -1262.99 ENERGY: 1098800 6379.0857 12299.4870 5065.1653 245.0794 -113180.5934 1123.6740 2.5404 0.0000 35173.7032 -52891.8584 308.1701 -88065.5616 -52701.1326 308.7568 -12498.2025 -92.9685 454829.3642 -5.0706 -7.0071 SMD 1098900 -14.6026 -8.47325 -5.73015 0 -0 41.393 PRESSURE: 1098900 -12395.1 25.4461 -57.194 25.4461 -11695.1 109.028 -53.1064 126.572 -14129 GPRESSURE: 1098900 -109.373 -42.1946 212.833 100.094 491.382 151.388 -53.8735 -188.347 -1644.72 PRESSAVG: 1098900 626.934 4.28545 30.0465 4.28545 628.425 17.7527 31.8441 41.5779 -1195.34 GPRESSAVG: 1098900 623.461 6.6462 33.7058 -7.42058 622.83 25.9725 14.9827 32.811 -1196.33 ENERGY: 1098900 6463.0544 12202.6698 5042.2544 246.9766 -113403.2130 1179.8055 1.9510 0.0000 35231.1456 -53035.3557 308.6734 -88266.5013 -52845.2116 308.9389 -12739.7241 -420.9042 455208.6423 20.0074 16.6548 SMD 1099000 -14.6059 -9.1611 -5.49043 0 0 -42.2345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1099000 -11934 -174.49 -151.251 -174.49 -11578.3 149.746 -148.089 162.224 -13737.8 GPRESSURE: 1099000 411.955 -61.4528 -138.989 -116.793 480.348 208.373 -131.356 23.2974 -1450.8 PRESSAVG: 1099000 656.141 11.1959 68.5116 11.1959 677.322 40.7851 72.4936 57.3991 -1315.61 GPRESSAVG: 1099000 662.561 11.2209 57.9899 25.5158 670.443 33.9667 64.2826 69.4435 -1313.71 TIMING: 1099000 CPU: 25087.5, 0.0227973/step Wall: 25087.5, 0.0227973/step, 31.036 hours remaining, 176.097656 MB of memory 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 6504.6996 12212.1426 5015.1513 257.0378 -113690.5602 1294.7198 1.4135 0.0000 35349.9022 -53055.4935 309.7139 -88405.3957 -52870.4665 308.9769 -12416.7176 -186.1663 455285.9050 5.9492 6.4301 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 -14.7678 -9.40651 -5.15402 0 0 -159.447 PRESSURE: 1099100 -10649.6 57.6483 135.086 57.6483 -11265.9 -112.158 139.922 -102.579 -12800.8 GPRESSURE: 1099100 1460.97 71.4064 162.406 46.924 819.913 -247.84 35.8408 -66.5171 -865.392 PRESSAVG: 1099100 658.13 -118.927 84.24 -118.927 645.401 -48.5926 87.1165 -37.7888 -1286.11 GPRESSAVG: 1099100 651.902 -135.339 93.9205 -111.989 651.958 -48.9497 86.1501 -34.1247 -1288.24 ENERGY: 1099100 6369.1371 12239.3717 5038.7578 233.1101 -113544.8109 1484.7163 2.3686 0.0000 35034.3116 -53143.0376 306.9488 -88177.3493 -52947.0119 309.1505 -11572.1288 471.8288 455183.7179 5.8080 5.2065 SMD 1099200 -15.0573 -9.29887 -5.20847 0 0 -140.878 PRESSURE: 1099200 -11885.5 149.248 174.701 149.248 -11346.1 -207.535 187.387 -185.679 -13122.6 GPRESSURE: 1099200 399.738 129.378 72.5708 156.37 782.154 -86.0594 75.1206 -270.864 -1279.14 PRESSAVG: 1099200 577.634 39.8567 62.6899 39.8567 700.146 39.0459 71.476 55.4056 -1313.8 GPRESSAVG: 1099200 584.795 34.5284 56.8111 40.8715 700.103 32.8091 81.1752 50.0773 -1311.49 ENERGY: 1099200 6453.0006 12303.5296 5016.7227 249.6798 -113418.9247 1144.7599 3.8606 0.0000 35141.7147 -53105.6568 307.8898 -88247.3715 -52918.5135 308.2520 -12118.0612 -32.4149 455426.8760 -12.0071 -8.8633 SMD 1099300 -14.7176 -9.35727 -5.73563 0 -0 41.9073 PRESSURE: 1099300 -11967.7 -21.338 102.73 -21.338 -11654.6 -22.7946 107.487 -6.86748 -13519.6 GPRESSURE: 1099300 238.253 -16.4815 116.26 -69.8293 599.788 91.8029 66.3329 81.0405 -1537.4 PRESSAVG: 1099300 516.329 -53.9629 19.8164 -53.9629 783.959 24.1243 27.8091 45.5278 -1274.13 GPRESSAVG: 1099300 518.21 -41.6845 26.7432 -59.028 789.926 35.1397 31.2594 45.9309 -1277.14 ENERGY: 1099300 6505.1886 12266.7655 5014.9607 239.4247 -113568.8837 1237.7049 2.1489 0.0000 35168.9438 -53133.7467 308.1284 -88302.6905 -52947.1042 309.1288 -12380.6381 -233.1189 454252.6666 8.7185 10.3310 SMD 1099400 -14.6706 -9.02343 -6.23014 0 -0 213.348 PRESSURE: 1099400 -12296.6 -50.3153 -177.208 -50.3153 -11888.6 18.7738 -175.215 33.6576 -13519.1 GPRESSURE: 1099400 179.129 -84.723 -125.915 -40.3371 796.356 245.996 -214.918 210.195 -1305.65 PRESSAVG: 1099400 577.212 -87.0196 73.7576 -87.0196 763.09 -23.1196 77.6303 -7.03714 -1278.71 GPRESSAVG: 1099400 580.331 -81.4502 68.3114 -90.6743 757.379 -19.2067 74.2492 5.34269 -1273.16 ENERGY: 1099400 6364.3146 12210.4305 5018.5533 245.1586 -113691.0454 1283.1333 2.1626 0.0000 35404.9503 -53162.3423 310.1962 -88567.2926 -52967.4217 309.0883 -12568.1062 -110.0538 454295.4071 20.5293 21.5177 SMD 1099500 -14.533 -8.93711 -6.14604 0 -0 183.787 PRESSURE: 1099500 -11807.8 -116.976 457.603 -116.976 -12205.8 161.482 456.849 182.177 -13661.3 GPRESSURE: 1099500 644.006 -325.457 256.488 -283.565 497.717 252.54 361.64 316.192 -1292.67 PRESSAVG: 1099500 522.875 -69.151 96.3186 -69.151 811.383 123.909 94.8362 137.961 -1306.09 GPRESSAVG: 1099500 521.441 -75.7888 103.784 -75.108 811.363 120.358 89.4601 140.133 -1309.75 ENERGY: 1099500 6429.4484 12249.5225 4994.9011 267.8666 -113769.0723 1404.5636 2.6695 0.0000 35205.5349 -53214.5658 308.4490 -88420.1007 -53028.8352 309.0543 -12558.2711 -50.3151 455582.2030 9.3875 7.6847 SMD 1099600 -14.307 -8.94478 -5.54312 0 0 -26.0142 PRESSURE: 1099600 -12094.3 45.4805 431.735 45.4805 -11575.9 2.72235 431.894 34.2423 -13519.8 GPRESSURE: 1099600 325.752 -42.4348 224.104 -266.957 810.126 -89.8848 392.381 -26.0589 -1094.35 PRESSAVG: 1099600 659.632 -44.3081 195.342 -44.3081 595.63 -46.341 196.641 -21.2147 -1283.59 GPRESSAVG: 1099600 654.677 -42.2737 197.257 -34.9815 603.098 -45.3481 198.556 -35.0064 -1278.31 ENERGY: 1099600 6388.5518 12393.3272 4978.6128 262.3451 -113777.8239 1395.3258 3.2444 0.0000 35187.9646 -53168.4522 308.2951 -88356.4168 -52986.9428 309.7417 -12396.6862 13.8443 455087.9114 -9.4425 -6.8435 SMD 1099700 -14.4443 -8.96761 -5.57065 0 0 -16.7967 PRESSURE: 1099700 -11288.4 -114.693 35.8424 -114.693 -10582 59.3443 26.7318 94.5596 -13492.4 GPRESSURE: 1099700 1204.74 -85.5978 244.625 -162.373 1566.61 42.2267 154.144 82.0039 -848.064 PRESSAVG: 1099700 630.193 -87.2726 174.648 -87.2726 791.718 33.954 170.875 66.0574 -1289.26 GPRESSAVG: 1099700 630.903 -89.8234 168.079 -97.1454 787.125 30.2261 167.305 64.8387 -1295.73 ENERGY: 1099700 6425.7116 12258.5117 4993.5002 233.7189 -113961.9142 1712.6411 2.9527 0.0000 35271.1639 -53063.7141 309.0240 -88334.8780 -52889.2948 309.5076 -11787.5893 641.0948 454169.7189 44.2183 40.7676 SMD 1099800 -14.307 -8.67238 -5.64481 0 -0 8.61981 PRESSURE: 1099800 -11909.8 -263.092 297.367 -263.092 -11791.2 -225.626 294.441 -186.335 -14047.4 GPRESSURE: 1099800 701.856 -161.411 325.565 -244.863 395.552 -291.351 217.597 -257.402 -1936.59 PRESSAVG: 1099800 668.454 -69.8791 189.365 -69.8791 672.774 -128.619 184.693 -90.338 -1281.19 GPRESSAVG: 1099800 665.493 -68.3817 193.456 -62.8077 670.011 -138.452 182.03 -96.8631 -1286.37 ENERGY: 1099800 6465.5915 12249.5775 5068.0120 240.5073 -113422.5424 1147.3899 3.4327 0.0000 35155.7537 -53092.2778 308.0128 -88248.0315 -52905.3003 309.3999 -12582.8145 -279.7286 455746.9527 20.0125 16.3771 SMD 1099900 -14.3017 -8.81394 -5.66045 0 -0 13.7035 PRESSURE: 1099900 -11161.1 -157.603 508.598 -157.603 -11071.4 171.386 498.177 200.442 -12501.1 GPRESSURE: 1099900 1182.05 -130.515 391.862 -265.002 1206.09 231.666 373.122 194.746 -631.538 PRESSAVG: 1099900 559.899 36.5083 230.344 36.5083 648.316 -42.01 222.861 -5.81634 -1277.55 GPRESSAVG: 1099900 562.891 41.1959 223.595 49.0892 659.387 -29.393 227.236 -1.46512 -1282.34 ENERGY: 1099900 6380.0396 12280.1653 5062.4406 267.6233 -113767.4158 1537.3206 2.6365 0.0000 35117.0114 -53120.1785 307.6734 -88237.1899 -52935.9030 308.3716 -11577.8465 585.5332 455539.6264 -23.1132 -20.0218 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1100000 -14.7919 -8.90005 -5.61606 0 0 -2.06481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1100000 -11661.4 -169.152 538.311 -169.152 -11484 -88.6196 530.689 -52.1897 -13916.1 GPRESSURE: 1100000 397.645 -152.249 264.952 -200.424 268.085 -88.9824 233.014 9.7735 -1877.79 PRESSAVG: 1100000 573.556 109.036 198.69 109.036 670.47 -18.3824 189.387 11.99 -1286.43 GPRESSAVG: 1100000 566.168 105.051 203.402 95.1564 670.465 -22.8651 185.864 9.01642 -1280.54 TIMING: 1100000 CPU: 25110.3, 0.0227735/step Wall: 25110.3, 0.0227735/step, 30.9973 hours remaining, 176.097656 MB of memory 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 6493.7706 12312.9730 5011.4214 248.3462 -113405.0314 1255.1504 3.1798 0.0000 35107.5611 -52972.6289 307.5906 -88080.1901 -52786.8076 309.3135 -12353.8302 -404.0192 456758.7216 -14.1335 -14.6363 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 -14.6859 -9.23607 -5.59404 0 0 -10.059 PRESSURE: 1100100 -11785.7 70.09 -20.5839 70.09 -11376.7 -239.72 -21.936 -214.169 -13476.3 GPRESSURE: 1100100 376.518 10.0205 -101.637 -119.836 621.566 -163.356 19.4955 -98.5407 -1516.95 PRESSAVG: 1100100 596.375 -2.0824 123.747 -2.0824 760.588 -91.1569 119.453 -60.7778 -1251.11 GPRESSAVG: 1100100 601.375 -3.40286 117.013 -12.9449 750.424 -84.382 141.221 -50.1556 -1250.34 ENERGY: 1100100 6384.1146 12359.0794 5045.5646 262.6504 -113402.5754 1192.6382 1.9099 0.0000 35213.2578 -52943.3605 308.5167 -88156.6183 -52754.8903 308.9022 -12212.9187 -172.9553 456882.1687 35.2835 33.8192 SMD 1100200 -14.5924 -9.10521 -5.51034 0 0 -39.4836 PRESSURE: 1100200 -11157.7 -255.853 366.921 -255.853 -12114.1 83.7694 358.751 101.85 -12728.8 GPRESSURE: 1100200 814.971 -138.82 390.895 -151.265 477.032 41.6655 351.199 137.797 -729.042 PRESSAVG: 1100200 689.739 -43.0638 40.6406 -43.0638 543.049 -25.3157 34.9247 -2.5121 -1312.93 GPRESSAVG: 1100200 691.842 -43.5352 42.3368 -27.3332 550.64 -30.0551 25.3563 -12.4897 -1311.39 ENERGY: 1100200 6438.1858 12244.7330 5071.5600 247.2149 -113651.6476 1520.8988 2.0909 0.0000 35129.1942 -52997.7699 307.7802 -88126.9641 -52810.7288 309.5303 -12000.2048 187.6539 455508.7628 -26.7157 -22.9692 LDB: ============= START OF LOAD BALANCING ============== 25123.5 LDB: ============== END OF LOAD BALANCING =============== 25123.5 SMD 1100300 -14.5214 -9.10196 -5.54262 0 0 -28.6194 PRESSURE: 1100300 -11030.8 -248.144 158.517 -248.144 -11899.6 -393.478 155.496 -379.669 -13386 GPRESSURE: 1100300 773.276 -83.1581 61.4337 -19.5894 321.98 -212.118 156.746 -293.311 -1275.45 PRESSAVG: 1100300 686.633 -6.37462 32.6034 -6.37462 544.27 -52.989 27.6054 -38.2368 -1333.17 GPRESSAVG: 1100300 677.82 -6.98323 34.273 -0.443755 550.189 -41.9964 25.0185 -51.6115 -1329.92 ENERGY: 1100300 6418.6411 12167.5531 5081.9386 245.3652 -113617.5908 1294.6855 1.8679 0.0000 35399.9572 -53007.5822 310.1524 -88407.5394 -52815.3805 309.5655 -12105.4524 -60.0643 455938.4772 -34.0898 -33.9709 LDB: ============= START OF LOAD BALANCING ============== 25125.8 LDB: TIME 25125.8 LOAD: AVG 1.57397 MAX 1.62018 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29391 LDB: TIME 25125.8 LOAD: AVG 1.57397 MAX 1.62018 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29391 LDB: ============== END OF LOAD BALANCING =============== 25125.8 SMD 1100400 -14.6787 -9.13913 -5.7377 0 -0 38.8053 PRESSURE: 1100400 -11315.9 -186.774 180.488 -186.774 -11370.1 -13.7261 181.07 -2.2936 -13431.8 GPRESSURE: 1100400 939.588 -148.605 346.776 -112.816 967.653 12.2252 418.905 65.8842 -1290.85 PRESSAVG: 1100400 654.324 -124.717 78.3237 -124.717 572.514 39.3224 78.4773 50.095 -1255.79 GPRESSAVG: 1100400 658.354 -128.843 76.6093 -139.08 570.332 22.2218 87.8262 63.2439 -1255.05 ENERGY: 1100400 6524.5200 12213.7901 5105.3354 245.6608 -113821.7251 1504.4609 1.5855 0.0000 35166.8087 -53059.5637 308.1097 -88226.3724 -52881.3309 309.8936 -12039.2926 205.4640 455155.6339 -9.6497 -8.7876 SMD 1100500 -14.9523 -8.88128 -5.37786 0 0 -86.5497 PRESSURE: 1100500 -11467.4 -62.477 493.098 -62.477 -11387.8 69.6697 490.434 85.7798 -13721.2 GPRESSURE: 1100500 714.958 6.56643 420.69 166.621 789.722 -95.2271 236.519 168.611 -1561.22 PRESSAVG: 1100500 541.235 -149.232 190.542 -149.232 762.705 21.6324 187.729 34.377 -1280.71 GPRESSAVG: 1100500 546.376 -141.564 195.127 -139.162 762.177 21.0616 170.558 33.7714 -1281.68 ENERGY: 1100500 6537.0051 12164.3939 5042.9956 248.0412 -113700.5188 1333.9710 1.9262 0.0000 35438.3894 -52933.7965 310.4891 -88372.1859 -52743.5973 309.8505 -12192.1628 -18.8469 454792.4827 7.7440 8.9592 SMD 1100600 -14.8097 -9.24803 -5.36385 0 0 -91.7657 PRESSURE: 1100600 -11508.4 -207.727 -91.7506 -207.727 -11717 -344.755 -90.1485 -330.361 -13505.6 GPRESSURE: 1100600 592.621 -180.866 -139.655 -116.09 589.6 -134.277 -15.161 -172.689 -1238.19 PRESSAVG: 1100600 545.205 -85.447 192.181 -85.447 759.853 -56.7842 191.076 -42.6411 -1281.96 GPRESSAVG: 1100600 552.05 -84.8066 181.976 -84.7974 758.291 -48.4235 193.989 -46.3966 -1284.23 ENERGY: 1100600 6437.2934 12209.1307 5036.5160 260.3023 -113536.6639 1315.5463 0.8270 0.0000 35383.4561 -52893.5922 310.0078 -88277.0483 -52703.8403 309.7131 -12243.6765 -18.6569 454874.3342 7.6991 8.7030 SMD 1100700 -14.7128 -9.6758 -5.57295 0 0 -19.471 PRESSURE: 1100700 -11398.2 -73.0677 -58.9397 -73.0677 -11980.1 152.954 -64.0614 166.27 -13799 GPRESSURE: 1100700 454.348 53.1806 -1.79756 84.2098 337.754 25.0698 42.9427 249.561 -1614.16 PRESSAVG: 1100700 630.797 -149.114 125.244 -149.114 737.315 -54.123 125.302 -39.1071 -1343.3 GPRESSAVG: 1100700 623.223 -151.619 136.835 -159.02 729.59 -52.7031 134.367 -37.2308 -1335.74 ENERGY: 1100700 6453.4273 12222.3737 5099.0623 248.2258 -113462.8293 1029.7572 1.8256 0.0000 35373.4695 -53034.6878 309.9203 -88408.1573 -52850.1603 309.7269 -12392.4450 -274.0193 455159.4282 8.2692 5.6903 SMD 1100800 -14.2655 -9.26582 -5.9145 0 -0 98.8339 PRESSURE: 1100800 -11352.1 -179.52 -186.613 -179.52 -11048.3 -275.059 -191.769 -265.311 -13415.6 GPRESSURE: 1100800 1072.29 -71.2504 -133.74 -98.7252 1202.53 -155.139 -195.894 -151.063 -1023.34 PRESSAVG: 1100800 667.45 -64.7348 99.282 -64.7348 717.706 -109.8 91.7295 -95.3015 -1364.09 GPRESSAVG: 1100800 663.311 -58.9102 96.6625 -64.6019 727.51 -112.159 90.0415 -91.8691 -1372.32 ENERGY: 1100800 6351.4424 12190.0187 5068.5128 247.5519 -113431.6135 1270.6097 3.9767 0.0000 35244.5262 -53054.9752 308.7906 -88299.5014 -52869.2305 308.9153 -11938.6891 417.1590 453826.8564 7.0220 6.1672 SMD 1100900 -14.0098 -8.86987 -5.59327 0 0 -13.1057 PRESSURE: 1100900 -11473.8 307.395 -45.7294 307.395 -11940.3 -290.946 -42.0814 -280.148 -13614.1 GPRESSURE: 1100900 986.995 47.9443 8.5257 29.8658 614.768 -179.397 69.2753 -192.508 -1368.27 PRESSAVG: 1100900 740.891 -29.1082 96.0568 -29.1082 651.42 -32.5922 96.1299 -22.1357 -1470.97 GPRESSAVG: 1100900 738.027 -25.9285 104.793 -32.3515 648.001 -37.8966 79.49 -22.4868 -1466.1 ENERGY: 1100900 6411.5058 12289.7579 5006.7685 242.3348 -113260.3948 897.3683 3.6905 0.0000 35415.6139 -52993.3553 310.2896 -88408.9691 -52809.7454 309.7024 -12342.6992 77.8324 452938.8470 -26.2192 -26.6921 SMD 1101000 -14.7473 -9.08367 -5.57425 0 0 -20.0621 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1101000 -11840.6 50.9842 171.229 50.9842 -11692.8 -424.613 174.637 -413.538 -13409.5 GPRESSURE: 1101000 534.285 -56.6147 133.928 59.9434 417.507 -203.147 224.689 -349.55 -1494.33 PRESSAVG: 1101000 620.711 38.9976 104.902 38.9976 653.876 -64.6402 108.781 -55.8675 -1270.67 GPRESSAVG: 1101000 626.842 17.9324 90.6231 53.6064 653.304 -62.6932 132.322 -55.4463 -1277.98 TIMING: 1101000 CPU: 25133.1, 0.0228042/step Wall: 25133.1, 0.0228042/step, 31.0327 hours remaining, 176.097656 MB of memory 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 6452.6068 12330.1924 5028.6963 245.2622 -113294.5381 924.4132 2.2046 0.0000 35294.0953 -53017.0672 309.2249 -88311.1625 -52826.2466 309.9966 -12314.3142 -180.8444 454594.4414 1.3059 0.7213 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 -14.6622 -9.53851 -5.67007 0 -0 12.8772 PRESSURE: 1101100 -11425.1 63.9006 246.763 63.9006 -11496.8 -56.9015 251.798 -52.1432 -13945.4 GPRESSURE: 1101100 672.673 88.6574 386.186 2.42899 524.375 -116.592 203.304 20.3471 -1626.75 PRESSAVG: 1101100 649.026 76.3087 201.007 76.3087 709.622 -28.0999 205.051 -21.1477 -1335.39 GPRESSAVG: 1101100 641.614 97.2498 203.855 73.643 707.599 -23.1321 200.511 -24 -1329.88 ENERGY: 1101100 6428.5224 12340.7004 5070.6800 244.0076 -113454.5990 1042.7795 2.5813 0.0000 35267.9377 -53057.3902 308.9957 -88325.3279 -52867.5747 309.4426 -12289.1280 -143.2328 454225.8838 7.7519 6.4451 SMD 1101200 -14.6644 -8.91197 -5.7482 0 -0 39.6722 PRESSURE: 1101200 -12497.2 65.2513 249.563 65.2513 -11803 -26.3338 257.789 -14.9951 -13834.4 GPRESSURE: 1101200 -60.2616 20.1793 181.294 -81.6026 379.45 -10.7102 321.866 -148.312 -1636.85 PRESSAVG: 1101200 619.311 8.93285 196.5 8.93285 773.51 -54.2155 202.659 -47.615 -1408.05 GPRESSAVG: 1101200 624.156 -5.06197 194.036 14.0351 773.895 -54.8013 200.435 -54.2378 -1403.57 ENERGY: 1101200 6488.4740 12403.2604 5086.9968 266.5161 -113273.6152 854.5260 3.6549 0.0000 35030.8131 -53139.3738 306.9182 -88170.1869 -52954.0555 309.3266 -12711.5303 -439.2205 455641.7096 -5.0750 -1.8381 SMD 1101300 -14.5005 -8.32853 -5.73796 0 -0 35.7678 PRESSURE: 1101300 -11456 122.28 367.537 122.28 -11208.9 -24.1939 379.247 -10.2762 -12956.3 GPRESSURE: 1101300 876.846 44.3641 246.725 -11.0692 966.91 89.25 239.656 -69.5373 -959.605 PRESSAVG: 1101300 587.781 7.59918 99.5604 7.59918 719.328 -63.4889 106.693 -50.7177 -1316.32 GPRESSAVG: 1101300 591.394 17.3485 112.225 -3.05354 719.815 -76.2743 94.8123 -42.2671 -1318.41 ENERGY: 1101300 6436.8212 12307.0311 5035.3443 238.9901 -113875.5094 1305.4230 2.2321 0.0000 35354.4592 -53195.2083 309.7538 -88549.6675 -53008.1207 309.3873 -11873.7386 294.7170 453837.1243 -3.0691 -2.4012 SMD 1101400 -13.9566 -8.93611 -5.82885 0 -0 66.9944 PRESSURE: 1101400 -11666.4 -125.01 -11.2829 -125.01 -11607.9 -158.871 -11.1367 -144.341 -13117.5 GPRESSURE: 1101400 719.359 -59.8993 -88.7177 96.3469 646.118 -136.201 5.61164 -113.039 -1016.34 PRESSAVG: 1101400 618.008 11.8332 63.5467 11.8332 721.494 -32.5308 67.8124 -16.9102 -1315.55 GPRESSAVG: 1101400 610.06 4.00171 57.4273 17.1519 729.074 -17.0966 74.2971 -22.3914 -1319.73 ENERGY: 1101400 6370.5308 12320.7246 5075.9703 265.8552 -113724.4324 1335.5738 1.2172 0.0000 35261.2044 -53093.3561 308.9367 -88354.5605 -52907.3583 309.8108 -12130.5791 116.3797 453476.6570 7.9836 6.4675 SMD 1101500 -14.04 -8.52933 -5.61106 0 0 -9.01196 PRESSURE: 1101500 -11306.2 102.64 -72.4741 102.64 -11226.4 51.5755 -68.4586 60.5849 -13745.4 GPRESSURE: 1101500 802.041 -0.826868 -113.353 6.9948 843.823 12.154 39.4895 -316.294 -1468.94 PRESSAVG: 1101500 601.259 -28.6744 95.3847 -28.6744 601.99 -39.3982 97.9464 -28.8264 -1265.69 GPRESSAVG: 1101500 607.174 -24.6393 95.8255 -25.7598 598.908 -41.3325 94.414 -10.9691 -1268.03 ENERGY: 1101500 6379.0903 12206.2293 4979.5565 243.9579 -113467.0894 1135.9149 1.2164 0.0000 35349.1253 -53171.9988 309.7071 -88521.1240 -52992.8164 309.5174 -12092.6525 58.9743 454073.1035 -20.8134 -20.6480 SMD 1101600 -14.4083 -9.14499 -5.72748 0 -0 31.0834 PRESSURE: 1101600 -11570.5 -46.9557 -206.626 -46.9557 -11953 -31.8666 -201.66 -21.2955 -13641.2 GPRESSURE: 1101600 274.966 -214.771 -111.052 -46.7173 455.096 -98.5362 29.7119 -107.947 -1853.11 PRESSAVG: 1101600 685.034 -78.6005 74.0792 -78.6005 696.779 36.7088 79.2054 48.3098 -1247.44 GPRESSAVG: 1101600 684.193 -74.2271 75.8895 -82.1275 701.255 32.6658 92.3719 44.8563 -1253.56 ENERGY: 1101600 6432.7754 12299.1409 5081.3047 244.6562 -113570.6501 1130.0722 1.8807 0.0000 35232.1752 -53148.6449 308.6824 -88380.8201 -52964.2150 309.5983 -12388.2184 -374.3498 454985.3715 44.7907 43.9628 SMD 1101700 -14.886 -9.3119 -5.60635 0 0 -11.3426 PRESSURE: 1101700 -11359.6 -217.22 321.583 -217.22 -11720.2 -130.471 321.102 -123.022 -13348.6 GPRESSURE: 1101700 787.104 -186.019 98.8657 -28.1931 837.591 -186.778 149.544 68.5429 -1144.7 PRESSAVG: 1101700 617.598 -19.7253 88.6178 -19.7253 604.565 -61.6112 90.7583 -52.1622 -1276.91 GPRESSAVG: 1101700 611.878 -23.4994 83.7893 -35.6259 607.639 -58.2113 79.8366 -59.0596 -1275.56 ENERGY: 1101700 6459.5718 12281.2762 5006.7956 241.2705 -113751.5434 1372.1671 2.3671 0.0000 35209.6124 -53178.4827 308.4847 -88388.0951 -53000.7691 309.5594 -12142.7931 159.9995 455712.1748 -18.2492 -18.6825 SMD 1101800 -14.0929 -9.48895 -5.32838 0 0 -108.255 PRESSURE: 1101800 -11473.6 -158.174 371.435 -158.174 -11349.1 -200.505 376.277 -188.326 -13793.3 GPRESSURE: 1101800 922.822 -164.763 365.892 36.7289 906.866 -18.0872 250.309 -160.586 -1586.55 PRESSAVG: 1101800 550.09 -104.806 95.6643 -104.806 673.865 -23.9934 99.5865 -14.7649 -1252.13 GPRESSAVG: 1101800 552.032 -107.78 102.472 -80.8736 666.162 -27.3624 98.791 -9.75911 -1239.32 ENERGY: 1101800 6383.4115 12200.3985 5017.3963 228.8154 -113861.5556 1432.8051 2.8867 0.0000 35313.9817 -53281.8606 309.3991 -88595.8422 -53094.7071 309.0172 -12205.3270 81.0460 455384.2402 -9.3915 -7.0414 SMD 1101900 -13.9846 -9.1608 -5.22498 0 0 -144.522 PRESSURE: 1101900 -10839.6 -303.531 212.474 -303.531 -11386.2 268.471 226.185 283.714 -13420.8 GPRESSURE: 1101900 1342.65 -322.391 42.3495 -13.9394 1006.91 198.841 155.465 212.747 -1021.57 PRESSAVG: 1101900 671.643 -115.971 64.1743 -115.971 653.519 -68.7816 73.8753 -53.4613 -1336.18 GPRESSAVG: 1101900 665.908 -113.232 63.5794 -125.365 650.084 -65.4593 74.2031 -63.633 -1334.5 ENERGY: 1101900 6418.5198 12302.6921 5009.1674 252.4137 -114055.9202 1691.8137 4.1618 0.0000 35155.7792 -53221.3726 308.0131 -88377.1518 -53040.3147 309.2425 -11882.2124 442.6656 454684.7708 -3.6737 -6.1706 SMD 1102000 -13.8734 -9.0687 -5.47847 0 0 -56.8089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1102000 -12008.2 241.673 -45.8996 241.673 -11990.7 221.645 -38.2223 231.251 -13262.7 GPRESSURE: 1102000 219.08 25.8772 -130.988 354.034 274.67 184.345 -37.0785 194.658 -1269.32 PRESSAVG: 1102000 509.012 -111.37 21.6913 -111.37 658.41 33.0293 32.1851 44.5023 -1144.94 GPRESSAVG: 1102000 516.169 -117.518 18.4099 -116.876 652.153 32.6264 42.8528 44.6635 -1148.35 TIMING: 1102000 CPU: 25156, 0.0228311/step Wall: 25156, 0.0228311/step, 31.063 hours remaining, 176.097656 MB of memory 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 6398.5564 12239.5214 4984.6876 257.5566 -113690.1386 1222.6705 2.3120 0.0000 35401.9495 -53182.8845 310.1699 -88584.8340 -52989.8031 309.6804 -12420.5201 -258.5231 455313.0083 7.4953 6.6570 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 -14.3366 -8.50954 -5.51603 0 0 -44.1072 PRESSURE: 1102100 -11397.4 -60.6119 299.156 -60.6119 -11249.1 -375.979 305.188 -369.965 -12812.4 GPRESSURE: 1102100 874.4 21.3889 263.926 -39.3836 901.651 -161.975 227.876 -182.28 -889.777 PRESSAVG: 1102100 613.452 -108.963 51.1647 -108.963 623.173 -62.6709 57.7121 -54.575 -1253.65 GPRESSAVG: 1102100 611.505 -108.794 58.3299 -107.897 632.185 -49.1784 53.1257 -54.5534 -1256.37 ENERGY: 1102100 6421.9349 12237.5939 4968.1362 259.0589 -113564.2657 1181.9288 2.1012 0.0000 35202.8154 -53290.6964 308.4252 -88493.5118 -53107.4821 308.4861 -11819.6250 295.4246 455357.3526 -5.6738 -4.2253 SMD 1102200 -14.6517 -8.66314 -5.85567 0 -0 73.533 PRESSURE: 1102200 -11562.8 -75.4475 -116.214 -75.4475 -11593.4 -260.041 -109.526 -251.817 -13185.7 GPRESSURE: 1102200 555.891 -181.994 96.6758 -125.366 817.342 49.48 -7.58771 -59.4198 -1303.78 PRESSAVG: 1102200 548.863 -23.153 129.919 -23.153 622.277 13.1159 137.556 18.6689 -1140.3 GPRESSAVG: 1102200 549.06 -23.4159 130.44 -7.24933 622.003 -2.9951 134.159 12.6865 -1134.82 ENERGY: 1102200 6471.5263 12218.0023 4999.7785 250.1423 -113830.3925 1436.9208 2.8722 0.0000 35129.4172 -53321.7328 307.7821 -88451.1500 -53136.9993 308.7682 -12113.9346 23.1494 455265.8588 10.2806 12.0822 SMD 1102300 -15.318 -8.99044 -5.47717 0 0 -58.3037 PRESSURE: 1102300 -12336.4 -374.583 192.596 -374.583 -11887.7 -77.9187 208.13 -73.7545 -13806.5 GPRESSURE: 1102300 -231.89 -332.701 219.183 -259.023 162.551 135.662 248.912 54.7996 -1856.95 PRESSAVG: 1102300 647.454 -104.759 71.6777 -104.759 595.373 -53.181 81.6138 -49.0284 -1198.59 GPRESSAVG: 1102300 647.516 -101.543 68.4266 -116.731 592.274 -55.0258 87.2149 -47.0498 -1204.31 ENERGY: 1102300 6457.6680 12198.8738 5062.7022 246.5473 -113223.3390 939.4455 3.4355 0.0000 34982.5641 -53332.1025 306.4955 -88314.6666 -53144.5503 307.6490 -12676.8541 -642.0956 456448.5087 14.7461 11.8274 SMD 1102400 -14.9096 -9.06916 -5.17982 0 0 -161.949 PRESSURE: 1102400 -11571.9 155.052 56.7795 155.052 -11482.3 131.421 70.6168 127.525 -12804.1 GPRESSURE: 1102400 841.322 -38.2778 75.0969 -178.646 870.059 207.347 131.225 179.812 -713.815 PRESSAVG: 1102400 643.288 -91.3327 78.9646 -91.3327 506.287 76.1948 94.1373 73.1122 -1160.55 GPRESSAVG: 1102400 646.818 -91.6921 77.0794 -81.7203 517.398 72.8933 94.4484 89.4995 -1155.34 ENERGY: 1102400 6419.9375 12258.1621 5060.3186 244.6867 -113525.9750 1213.7102 2.7454 0.0000 35042.9533 -53283.4614 307.0246 -88326.4147 -53094.6989 307.9974 -11952.7646 332.5220 455203.5364 -3.6572 2.9582 SMD 1102500 -14.3575 -9.41172 -5.69613 0 -0 17.0673 PRESSURE: 1102500 -11635.8 -17.8692 -62.557 -17.8692 -11303.3 291.149 -58.8588 282.668 -13847.8 GPRESSURE: 1102500 564.101 -43.2311 -119.079 -79.5791 646.192 104.236 -24.7051 153.175 -1442.66 PRESSAVG: 1102500 631.857 -37.5591 127.596 -37.5591 579.941 -32.1523 135.844 -38.0634 -1244.66 GPRESSAVG: 1102500 630.269 -40.2483 122.415 -47.3815 574.567 -29.2925 135.191 -48.3272 -1248.82 ENERGY: 1102500 6508.0904 12292.4394 5070.9778 239.9347 -113474.5930 1011.0724 1.4009 0.0000 35104.8666 -53245.8108 307.5670 -88350.6775 -53068.2744 308.2353 -12262.2985 -77.4572 455251.9595 -10.9530 -14.6626 SMD 1102600 -14.442 -9.46177 -5.82879 0 -0 62.8054 PRESSURE: 1102600 -11119.1 -181.083 -18.5443 -181.083 -11487.6 103.34 -20.5252 110.639 -13323.6 GPRESSURE: 1102600 1294.9 45.7111 57.7029 -196.203 978.296 -80.7213 -30.4559 -69.6098 -936.76 PRESSAVG: 1102600 658.763 -133.867 125.587 -133.867 547.018 -11.5646 128.066 -10.8072 -1256.74 GPRESSAVG: 1102600 654.136 -123.7 133.924 -121.992 550.809 -9.18026 128.879 -9.37997 -1255.05 ENERGY: 1102600 6475.4427 12229.9617 4980.3483 250.0351 -114086.9236 1626.7498 2.1051 0.0000 35269.9757 -53252.3052 309.0136 -88522.2809 -53068.3590 308.7595 -11976.7641 445.4782 453714.4482 -16.9869 -16.7008 SMD 1102700 -14.0438 -9.12553 -5.66839 0 -0 6.73617 PRESSURE: 1102700 -11109.4 29.9054 246.028 29.9054 -11956.8 -50.4051 248.746 -45.7302 -13909.3 GPRESSURE: 1102700 1100.66 -4.55306 124.934 -65.8571 442.032 -22.7555 199.121 -76.624 -1711.51 PRESSAVG: 1102700 718.319 -53.2877 164.172 -53.2877 689.591 -53.2302 165.305 -46.2073 -1424.35 GPRESSAVG: 1102700 712.389 -66.251 152.796 -72.3644 698.206 -56.1062 153.272 -51.6014 -1420.99 ENERGY: 1102700 6491.2809 12273.1041 5017.4445 256.4681 -113826.8938 1321.9221 2.0076 0.0000 35200.8408 -53263.8258 308.4079 -88464.6666 -53082.7521 309.3949 -12325.1681 -56.2744 455953.2139 -5.4816 -3.4633 SMD 1102800 -14.1257 -9.18124 -5.81036 0 -0 55.7074 PRESSURE: 1102800 -11387.6 -319.713 161.585 -319.713 -11522.9 206.563 163.074 213.434 -13827.6 GPRESSURE: 1102800 605.936 -181.478 218.279 -255.679 778.826 298.628 331.701 237.417 -1655.76 PRESSAVG: 1102800 684.815 -166.399 168.004 -166.399 626.624 115.938 169.601 122.198 -1365.93 GPRESSAVG: 1102800 686.613 -150.373 173.872 -160.297 618.422 125.675 182.103 120.519 -1368.41 ENERGY: 1102800 6399.4563 12172.2942 5062.8720 237.3931 -113675.3282 1285.2443 1.2009 0.0000 35174.7686 -53342.0988 308.1794 -88516.8674 -53162.5573 308.5474 -12246.0609 -90.3316 455600.1950 -18.1646 -21.1249 SMD 1102900 -14.7444 -9.89597 -6.08287 0 -0 150.028 PRESSURE: 1102900 -11234.3 -326.957 489.191 -326.957 -11677 -96.8772 495.913 -88.1148 -13387 GPRESSURE: 1102900 722.274 -280.492 395.722 -169.934 946.79 31.0788 365.735 85.3072 -1212.08 PRESSAVG: 1102900 734.061 -105.364 75.3603 -105.364 683.079 17.6134 81.7329 27.7607 -1361.19 GPRESSAVG: 1102900 742.047 -120.139 78.3256 -106.083 678.344 18.7458 85.2667 31.2315 -1363.19 ENERGY: 1102900 6455.9925 12209.8881 5014.7312 227.1837 -113814.6829 1385.2518 1.8046 0.0000 35145.8250 -53374.0060 307.9259 -88519.8310 -53192.7601 307.8521 -12099.4212 152.3280 455731.6657 18.6493 19.0686 SMD 1103000 -14.9073 -9.72158 -5.83515 0 -0 63.6268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1103000 -11719.7 -22.4856 346.951 -22.4856 -12084.8 300.268 347.866 308.45 -13495.5 GPRESSURE: 1103000 368.643 -82.6407 246.792 73.5627 703.464 188.714 340.702 421.501 -1258.26 PRESSAVG: 1103000 706.099 -129.157 180.861 -129.157 633.675 99.7383 183.869 108.226 -1363.47 GPRESSAVG: 1103000 700.924 -115.43 170.543 -130.741 636.954 82.2671 176.014 118.272 -1349.84 TIMING: 1103000 CPU: 25178.7, 0.0227229/step Wall: 25178.7, 0.0227229/step, 30.9095 hours remaining, 176.097656 MB of memory 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 6425.3491 12210.6301 5045.9007 249.4514 -113658.7492 1215.7717 1.8043 0.0000 35130.2703 -53379.5717 307.7896 -88509.8420 -53195.6319 308.0799 -12433.3588 -62.0495 455755.1006 -7.9002 -3.9864 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 -14.9948 -9.21828 -5.21433 0 0 -152.39 PRESSURE: 1103100 -11856.9 -39.6553 -8.41095 -39.6553 -12129.1 519 -6.94971 529.477 -13558.7 GPRESSURE: 1103100 634.151 -90.3034 22.3958 -4.3015 264.124 320.204 -280.994 189.869 -1224.49 PRESSAVG: 1103100 613.14 -5.45534 88.2821 -5.45534 593.295 36.488 90.6674 46.3531 -1231.7 GPRESSAVG: 1103100 616.779 -15.8686 89.2008 -3.11136 593.579 40.3767 87.2082 26.9904 -1241.15 ENERGY: 1103100 6467.8237 12218.6199 5007.0380 253.1766 -113607.0118 1155.0488 1.4724 0.0000 35070.3267 -53433.5056 307.2644 -88503.8323 -53246.1108 307.5352 -12514.9137 -108.7384 455060.7698 -8.4227 -10.2625 SMD 1103200 -13.9638 -9.03879 -4.76567 0 0 -308.6 PRESSURE: 1103200 -11582.8 -312.255 197.996 -312.255 -12080.6 71.1385 204.934 77.6754 -13631.8 GPRESSURE: 1103200 1041.42 -267.877 147.979 -148.568 651.563 -59.8435 112.362 84.5771 -1200.15 PRESSAVG: 1103200 812.983 -92.1256 103.949 -92.1256 533.369 39.5463 107.124 46.9907 -1316.71 GPRESSAVG: 1103200 807.077 -85.138 95.6947 -85.6648 533.255 45.7199 118.138 53.5408 -1313.13 ENERGY: 1103200 6489.9376 12164.0920 5016.8341 244.9544 -113574.1107 1242.9475 1.4561 0.0000 34983.5830 -53430.3059 306.5044 -88413.8889 -53252.3320 307.4909 -12431.7190 164.2765 455561.1315 9.8817 9.0687 SMD 1103300 -13.642 -9.00466 -5.31685 0 0 -117.472 PRESSURE: 1103300 -11638.4 93.3315 369.681 93.3315 -11738.8 -122.486 376.449 -124.077 -13421.1 GPRESSURE: 1103300 592.417 301.877 254.233 231.29 609.676 -269.594 298.393 -201.054 -1373.83 PRESSAVG: 1103300 711.308 34.0578 130.764 34.0578 471.582 -95.2853 138.446 -93.2497 -1200.65 GPRESSAVG: 1103300 708.687 37.7887 135.292 35.219 473.943 -98.0369 128.32 -90.1094 -1205.92 ENERGY: 1103300 6411.5412 12217.7656 5022.7755 260.8199 -113503.0019 1162.7578 1.6700 0.0000 35026.0695 -53399.6024 306.8766 -88425.6719 -53209.3998 307.5439 -12266.1103 -57.2466 456015.3668 -5.9213 -7.7634 SMD 1103400 -13.6501 -9.15167 -6.02238 0 -0 127.279 PRESSURE: 1103400 -11597.8 -75.2388 128.72 -75.2388 -11608.2 -340.267 133.07 -328.334 -13146.4 GPRESSURE: 1103400 610.043 139.086 327.68 110.014 545.534 -222.134 152.407 -46.4861 -1128.27 PRESSAVG: 1103400 558.085 6.39204 79.6564 6.39204 545.617 -5.67163 85.3351 1.03636 -1155.7 GPRESSAVG: 1103400 552.78 -1.53427 82.2926 6.39354 534.533 -5.0635 83.4861 8.2703 -1152.75 ENERGY: 1103400 6401.8084 12404.5786 5035.9740 258.6516 -113571.5490 1122.7817 1.4842 0.0000 34929.8977 -53416.3727 306.0340 -88346.2705 -53227.9199 307.6117 -12117.5028 9.1038 456780.6047 -17.3336 -21.8134 SMD 1103500 -13.8125 -8.9508 -6.04549 0 -0 134.959 PRESSURE: 1103500 -11524.3 -217.108 -165.624 -217.108 -11997.4 237.303 -159.781 251.28 -13772 GPRESSURE: 1103500 586.388 -92.0494 -145.159 -164.118 655.359 238.214 -19.6217 223.406 -1492.13 PRESSAVG: 1103500 610.577 -7.70172 91.0895 -7.70172 567.801 -7.81481 92.7863 9.31453 -1182.02 GPRESSAVG: 1103500 626.179 -9.45835 97.3491 -15.6 571.299 -10.772 93.8904 13.3014 -1181.11 ENERGY: 1103500 6454.6520 12172.1824 4988.4268 258.2768 -113787.7421 1424.6283 1.5538 0.0000 35258.9860 -53229.0361 308.9173 -88488.0221 -53041.9652 307.6065 -12431.2118 -83.4615 456204.3588 -1.2148 5.4571 SMD 1103600 -13.9871 -8.94481 -5.31659 0 0 -118.603 PRESSURE: 1103600 -11654.3 -237.669 222.51 -237.669 -11512.3 -54.5652 228.808 -44.2671 -13942.6 GPRESSURE: 1103600 280.781 -179.813 138.967 -107.888 550.541 -87.0987 154.817 -9.67088 -1768.39 PRESSAVG: 1103600 508.518 -106.386 83.2124 -106.386 664.714 54.5052 88.2223 66.3368 -1263.3 GPRESSAVG: 1103600 503.457 -107.708 80.7412 -103.07 669.334 56.3018 87.9031 62.2033 -1268.33 ENERGY: 1103600 6418.0437 12349.9888 5023.1490 248.4234 -113268.5987 896.6387 1.2969 0.0000 35009.7942 -53321.2641 306.7340 -88331.0583 -53123.8818 307.7353 -12369.7561 -312.3548 457204.1434 -30.0213 -31.8447 SMD 1103700 -13.8683 -9.03977 -5.61648 0 0 -14.7697 PRESSURE: 1103700 -12009.9 38.0722 -123.02 38.0722 -11505.5 160.67 -116.433 167.572 -13837.2 GPRESSURE: 1103700 688.682 -29.0303 -62.8026 18.5214 904.332 -46.9376 13.638 -36.6665 -1487.28 PRESSAVG: 1103700 548.649 -23.6277 142.598 -23.6277 667.457 102.547 147.563 108.392 -1274.95 GPRESSAVG: 1103700 548.753 -15.5283 146.109 -20.9887 671.015 98.0528 144.869 97.3781 -1276.61 ENERGY: 1103700 6472.9707 12305.4840 5009.2000 239.0606 -113990.6507 1652.4285 1.4284 0.0000 34979.0789 -53330.9995 306.4649 -88310.0785 -53140.3855 308.4850 -12450.8862 35.2444 455519.9374 -19.6139 -18.9481 SMD 1103800 -14.2538 -9.06357 -5.9603 0 -0 104.321 PRESSURE: 1103800 -12325 274.14 -252.474 274.14 -11607.3 63.2802 -245.091 82.2184 -13474.1 GPRESSURE: 1103800 378.237 33.8809 -242.362 235.76 839.107 33.619 108.739 114.167 -1214.77 PRESSAVG: 1103800 521.854 -34.7835 -18.8142 -34.7835 786.487 -32.2488 -11.8397 -18.5341 -1298.59 GPRESSAVG: 1103800 523.811 -54.2009 -16.9954 -41.7705 785.731 -32.6569 7.35019 -12.8597 -1298.9 ENERGY: 1103800 6434.7707 12215.0889 5005.6827 259.9197 -113818.6859 1342.3543 1.5999 0.0000 35206.2033 -53353.0665 308.4549 -88559.2698 -53165.8038 308.4536 -12468.8004 0.8574 455449.7199 3.2505 3.5489 SMD 1103900 -14.3872 -8.7793 -5.81474 0 -0 53.4095 PRESSURE: 1103900 -11305 100.246 -51.6718 100.246 -11604.7 7.72913 -45.2925 30.3666 -12920.2 GPRESSURE: 1103900 852.826 129.218 96.3771 -125.303 793.699 -80.8268 155.484 -65.1506 -856.838 PRESSAVG: 1103900 561.64 -87.4426 143.36 -87.4426 643.222 120.897 151.052 142.894 -1181.23 GPRESSAVG: 1103900 564.361 -69.8646 141.476 -89.6788 632.241 128.611 138.533 143.121 -1177.11 ENERGY: 1103900 6340.6775 12306.9463 5065.2043 252.0137 -114020.3952 1377.4496 2.1771 0.0000 35304.7920 -53371.1349 309.3186 -88675.9269 -53179.3495 308.4820 -11943.3340 263.2290 455172.4762 7.8767 6.4959 SMD 1104000 -14.2479 -8.95794 -5.3249 0 0 -117.106 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1104000 -11999.3 361.333 287.3 361.333 -12085.9 143.299 293.735 164.242 -12968.6 GPRESSURE: 1104000 492.993 174.14 296.92 253.533 434.788 164.404 387.683 123.117 -920.889 PRESSAVG: 1104000 550.736 24.6095 137.32 24.6095 542.941 64.7263 142.677 88.6061 -985.208 GPRESSAVG: 1104000 544.144 26.5025 128.864 25.513 544.81 66.0599 132.773 88.9643 -991.599 TIMING: 1104000 CPU: 25201.5, 0.0228035/step Wall: 25201.5, 0.0228035/step, 31.0128 hours remaining, 176.097656 MB of memory 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 6464.9279 12329.4498 4977.5821 250.9453 -113688.2585 1191.5764 2.3667 0.0000 35023.8909 -53447.5193 306.8575 -88471.4102 -53249.6513 308.1488 -12351.2597 2.2976 454739.0717 36.1565 32.4517 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 -14.2702 -8.91151 -5.3098 0 0 -122.7 PRESSURE: 1104100 -12022.2 632.254 -588.27 632.254 -11799.9 81.2472 -581.681 101.452 -13611.2 GPRESSURE: 1104100 406.025 192.078 -136.243 216.848 538.923 147.889 -128.355 -182.644 -1505.52 PRESSAVG: 1104100 494.716 100.969 183.647 100.969 644.556 106.508 190.597 127.295 -1178.53 GPRESSAVG: 1104100 497.74 81.6163 186.516 111.418 639.473 109.926 196.137 126.31 -1178.29 ENERGY: 1104100 6449.7264 12131.8165 4957.7152 244.5443 -113484.6030 1201.3074 2.1724 0.0000 35055.5898 -53441.7309 307.1353 -88497.3207 -53253.5822 307.4594 -12477.7499 -186.8562 455545.0624 -13.0870 -13.6931 SMD 1104200 -13.9491 -9.00891 -6.00194 0 -0 117.398 PRESSURE: 1104200 -11734.9 -263.919 -123.794 -263.919 -11348 64.834 -114.892 77.6637 -13250.9 GPRESSURE: 1104200 586.138 -91.4284 4.66221 -288.619 799.176 27.5016 92.841 23.4591 -1209.62 PRESSAVG: 1104200 583.369 19.008 7.07135 19.008 720.646 -41.977 16.4278 -26.1963 -1188.85 GPRESSAVG: 1104200 582.35 37.365 3.89252 17.5156 723.469 -37.8799 18.2465 -29.4599 -1188.23 ENERGY: 1104200 6405.4023 12289.0025 4981.1486 240.6365 -113605.9093 1192.1776 2.0892 0.0000 34927.9750 -53567.4775 306.0172 -88495.4526 -53386.4810 307.3587 -12111.2722 58.5645 455468.3297 38.3874 39.1968 LDB: ============= START OF LOAD BALANCING ============== 25214.7 LDB: ============== END OF LOAD BALANCING =============== 25214.7 SMD 1104300 -14.0037 -8.87127 -6.11302 0 -0 155.638 PRESSURE: 1104300 -11777.7 355.775 -129.307 355.775 -12117.7 -213.527 -114.786 -202.176 -12844.4 GPRESSURE: 1104300 855.443 273.313 -146.41 100.239 531.73 -219.629 50.178 8.10618 -1071.56 PRESSAVG: 1104300 462.911 85.0982 92.781 85.0982 711.385 26.4949 100.593 37.1152 -1326.63 GPRESSAVG: 1104300 468.458 89.7373 100.729 75.1158 717.922 18.433 105.297 41.3578 -1322.53 ENERGY: 1104300 6534.3916 12161.1241 4952.6584 237.4388 -113810.8321 1217.0440 3.4408 0.0000 35241.8481 -53462.8864 308.7672 -88704.7344 -53277.8047 307.2417 -12246.6147 105.2028 455244.8604 -50.7773 -45.3825 LDB: ============= START OF LOAD BALANCING ============== 25217 LDB: TIME 25217 LOAD: AVG 1.56377 MAX 1.60879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28591 LDB: TIME 25217 LOAD: AVG 1.56377 MAX 1.60879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28591 LDB: ============== END OF LOAD BALANCING =============== 25217 SMD 1104400 -14.8217 -8.91573 -6.34726 0 -0 236.667 PRESSURE: 1104400 -11731.9 -37.7297 -154.794 -37.7297 -11490.6 127.361 -142.693 135.455 -13310 GPRESSURE: 1104400 609.139 74.0909 -16.2417 116.979 660.264 -26.9004 135.351 -75.6572 -1098.33 PRESSAVG: 1104400 627.172 76.4232 60.5449 76.4232 751.507 27.2363 72.391 37.3621 -1202.57 GPRESSAVG: 1104400 625.427 74.7012 62.7635 70.9333 743.891 25.3149 74.3911 44.8698 -1198.62 ENERGY: 1104400 6475.9938 12163.3744 5108.5610 258.8484 -113710.0109 1229.1741 4.1284 0.0000 34988.2502 -53481.6806 306.5453 -88469.9308 -53297.7360 307.6535 -12177.4999 57.0247 455069.9498 58.7034 56.9001 SMD 1104500 -14.6778 -8.53017 -6.41299 0 -0 259.154 PRESSURE: 1104500 -12117.8 161.872 -178.65 161.872 -11426.7 -116.413 -172.141 -109.648 -13921.3 GPRESSURE: 1104500 458.319 131.947 -61.2729 34.8418 741.58 -172.401 -28.3503 -38.3641 -1758.56 PRESSAVG: 1104500 469.863 23.6195 81.4313 23.6195 676.479 24.9025 87.3317 34.558 -1192.39 GPRESSAVG: 1104500 465.737 15.017 71.2839 30.6152 680.368 32.8551 99.0423 19.219 -1195.77 ENERGY: 1104500 6451.9999 12152.1393 4996.0386 230.0416 -113672.5896 1211.6766 3.3422 0.0000 35138.2199 -53489.1316 307.8592 -88627.3516 -53296.7557 307.2608 -12488.6214 -186.2195 454618.6544 -15.3495 -16.5536 SMD 1104600 -14.4539 -8.62738 -5.91936 0 -0 87.3222 PRESSURE: 1104600 -11987 -40.1636 -103.933 -40.1636 -11167.2 -160.667 -102.703 -153.532 -13453.2 GPRESSURE: 1104600 574.925 -108.02 17.8713 -109.059 1029.07 -57.9339 56.7626 -51.6769 -985.675 PRESSAVG: 1104600 492.997 2.98492 15.7558 2.98492 652.747 -14.3433 18.5689 -6.5363 -1249.29 GPRESSAVG: 1104600 502.743 2.63851 13.2841 -3.9768 653.772 -20.1442 1.00984 15.9312 -1247.77 ENERGY: 1104600 6314.7687 12220.1166 4998.4876 246.4163 -113842.3665 1430.5897 2.9049 0.0000 35040.7113 -53588.3715 307.0049 -88629.0827 -53392.8202 307.3389 -12202.4721 206.1053 453555.5534 -34.5157 -30.4187 SMD 1104700 -14.228 -8.94337 -5.92211 0 -0 87.9279 PRESSURE: 1104700 -11945.6 -15.9088 -283.529 -15.9088 -11565 28.9251 -275.602 41.1264 -13869.1 GPRESSURE: 1104700 332.54 45.63 -208.81 -131.68 302.894 161.862 55.5692 329.662 -1581.74 PRESSAVG: 1104700 589.976 103.684 66.8243 103.684 571.294 122.027 69.2352 129.034 -1076.58 GPRESSAVG: 1104700 585.556 112.385 80.2824 112.885 570.869 112.973 71.634 122.955 -1081.97 ENERGY: 1104700 6440.7267 12132.5089 5037.6285 254.4605 -113361.8831 995.0617 2.7196 0.0000 34968.5346 -53530.2427 306.3726 -88498.7773 -53347.0880 307.7041 -12459.9299 -315.4357 455772.5281 28.2311 24.8189 SMD 1104800 -14.3785 -8.94653 -5.72922 0 -0 20.5724 PRESSURE: 1104800 -11354.3 -86.2886 16.8139 -86.2886 -11703.7 -22.255 21.2988 -17.5225 -13529.7 GPRESSURE: 1104800 1062.54 -53.9915 104.658 -193.496 605.55 -53.0019 99.5196 -12.7755 -1126.26 PRESSAVG: 1104800 634.731 -2.84542 92.9061 -2.84542 553.234 33.5607 99.1701 41.9893 -1231.99 GPRESSAVG: 1104800 626.872 -1.95362 90.0386 -0.698321 554.964 38.6253 101.446 36.312 -1232 ENERGY: 1104800 6363.6134 12206.4425 4967.4272 258.0671 -113853.7555 1295.0213 2.7611 0.0000 35208.6861 -53551.7368 308.4766 -88760.4228 -53363.2671 307.3303 -12195.9031 180.6122 454658.1882 -14.6753 -16.7213 SMD 1104900 -14.5057 -8.77469 -5.38802 0 0 -98.3055 PRESSURE: 1104900 -11714.8 20.6959 228.32 20.6959 -11820.6 -148.6 237.701 -146.572 -13274.1 GPRESSURE: 1104900 865.977 -74.1757 250.322 69.7049 919.594 -124.057 148.508 71.9517 -1024.49 PRESSAVG: 1104900 535.841 61.3097 117.104 61.3097 671.067 -30.394 123.799 -24.2643 -1233.88 GPRESSAVG: 1104900 545.199 55.6768 116.208 66.0832 669.685 -31.6538 126.571 -30.1717 -1225.22 ENERGY: 1104900 6328.5734 12209.0212 4980.2387 264.6483 -113890.1376 1404.9028 2.0375 0.0000 35060.3220 -53640.3936 307.1767 -88700.7156 -53459.5999 308.1430 -12269.8464 253.6940 454075.2380 -8.9904 -3.4437 SMD 1105000 -14.0875 -8.97289 -5.75373 0 -0 28.3932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1105000 -11681.6 -376.18 616.9 -376.18 -11712.5 -32.9157 612.672 -38.8695 -13245 GPRESSURE: 1105000 736.525 -369.579 377.261 -384.437 714.505 64.5217 199.369 71.2672 -1254 PRESSAVG: 1105000 515.587 -59.3471 169.581 -59.3471 573.562 50.9177 173.689 47.2517 -1066.35 GPRESSAVG: 1105000 514.806 -56.9842 165.472 -76.1907 579.543 54.5513 160.112 54.6466 -1089.4 TIMING: 1105000 CPU: 25224.3, 0.0227936/step Wall: 25224.3, 0.0227936/step, 30.9929 hours remaining, 176.097656 MB of memory 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 6433.1432 12084.1141 4972.0296 242.2830 -113922.3572 1414.5661 2.1147 0.0000 35114.8246 -53659.2820 307.6543 -88774.1066 -53475.8947 307.6753 -12213.0422 65.6771 455129.5624 7.6000 1.6503 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 -13.9436 -8.96855 -5.8902 0 -0 75.4537 PRESSURE: 1105100 -11618 -73.2015 302.073 -73.2015 -11863.4 -173.114 289.911 -179.094 -13552.6 GPRESSURE: 1105100 702.562 -142.393 382.811 -216.326 413.894 -15.1628 291.656 -163.4 -1450.93 PRESSAVG: 1105100 480.393 -104.386 151.115 -104.386 676.233 72.473 142.964 67.6185 -1084.75 GPRESSAVG: 1105100 478.811 -106.409 151.427 -94.0332 668.837 71.7171 153.382 59.4069 -1081.22 ENERGY: 1105100 6433.3165 12047.9615 4954.7865 257.4371 -113415.2598 1182.8785 2.9384 0.0000 35016.2106 -53519.7305 306.7903 -88535.9411 -53336.8409 307.0722 -12344.6754 -111.4900 455809.3461 23.9596 22.1431 SMD 1105200 -13.9784 -8.96983 -5.73655 0 -0 21.729 PRESSURE: 1105200 -11814.8 10.5072 199.183 10.5072 -11322.1 -183.862 196.521 -181.76 -12731 GPRESSURE: 1105200 495.031 -85.2798 204.17 257.707 785.959 -117.5 205.974 -204.394 -850.349 PRESSAVG: 1105200 559.909 -47.1768 157.951 -47.1768 661.203 -73.5432 148.818 -73.4919 -1300.56 GPRESSAVG: 1105200 552.192 -51.1697 171.727 -48.9956 662.057 -69.6857 143.456 -64.1919 -1287.06 ENERGY: 1105200 6427.5488 12080.8784 4977.7757 261.3964 -113362.7461 1220.6722 3.3967 0.0000 34945.5737 -53445.5041 306.1714 -88391.0778 -53266.6845 306.8328 -11955.9755 143.5471 455502.7041 -26.4832 -24.2700 SMD 1105300 -13.5704 -8.98276 -5.90027 0 -0 78.2573 PRESSURE: 1105300 -11588 -126.844 74.0949 -126.844 -11650.9 -241.418 78.684 -237.273 -12522.8 GPRESSURE: 1105300 460.986 -111.905 278.402 -84.2953 528.6 -330.341 16.4165 -502.704 -646.969 PRESSAVG: 1105300 449.014 2.76094 141.274 2.76094 679.136 -106.566 141.379 -102.568 -1100.36 GPRESSAVG: 1105300 457.576 4.11611 134.441 0.169521 674.466 -110.604 143.529 -94.9072 -1105.75 ENERGY: 1105300 6442.9091 12057.8032 4979.4456 249.6698 -113279.8317 1096.9236 3.2296 0.0000 34972.3278 -53477.5231 306.4058 -88449.8509 -53292.0070 307.3649 -11920.5427 114.2058 454731.4504 9.2622 8.7646 SMD 1105400 -13.5212 -8.8168 -6.14321 0 -0 162.306 PRESSURE: 1105400 -11639.4 -145.863 424.999 -145.863 -11318.8 368.222 415.831 376.714 -13571.2 GPRESSURE: 1105400 596.194 21.6333 405.407 -21.8467 880.547 294.237 365.456 260.292 -1341.7 PRESSAVG: 1105400 521.94 -83.7964 172.802 -83.7964 543.292 -12.5519 171.565 -5.9063 -1107.03 GPRESSAVG: 1105400 513.929 -79.7511 167.233 -88.3209 555.769 -11.9097 170.639 -24.4612 -1104.98 ENERGY: 1105400 6311.8389 12122.9589 5031.8035 250.2556 -113411.7886 1262.4944 2.1124 0.0000 35028.7096 -53401.6153 306.8998 -88430.3249 -53210.2906 306.7025 -12176.4336 45.0119 453985.4979 -13.9334 -11.7599 SMD 1105500 -13.7747 -9.17833 -6.17095 0 -0 171.596 PRESSURE: 1105500 -11318 269.294 328.024 269.294 -11138 -122.867 321.612 -123.214 -13332.2 GPRESSURE: 1105500 1036.22 278.827 211.973 264.456 1147.34 35.7022 290.277 -126.312 -982.742 PRESSAVG: 1105500 515.135 -56.3755 204.547 -56.3755 607.731 107.595 196.555 108.977 -1198.62 GPRESSAVG: 1105500 524.6 -62.5979 206.572 -62.5095 604.193 112.748 192.92 109.353 -1197.14 ENERGY: 1105500 6220.4461 12251.1647 5101.3390 251.7331 -113579.8268 1330.4063 1.1389 0.0000 35066.7070 -53356.8915 307.2327 -88423.5985 -53165.4882 307.6626 -11929.3963 400.2724 454817.3473 -25.2524 -22.7811 SMD 1105600 -13.8132 -9.02463 -5.79345 0 -0 40.1055 PRESSURE: 1105600 -11362.6 175.862 68.9561 175.862 -12148.9 4.56215 63.1719 10.1113 -13493.9 GPRESSURE: 1105600 400.424 -13.6626 223.246 89.4744 428.192 121.227 122.324 148.098 -1516.23 PRESSAVG: 1105600 607.061 38.9128 63.0026 38.9128 591.041 25.1385 55.5082 27.9114 -1182.93 GPRESSAVG: 1105600 598.521 37.7631 62.4248 58.0167 580.871 27.5206 62.6587 25.7349 -1189.44 ENERGY: 1105600 6373.6325 12216.7287 5025.1122 239.4879 -113473.6567 1248.4108 0.8226 0.0000 35030.3584 -53339.1035 306.9142 -88369.4620 -53152.0579 307.7505 -12335.1100 -229.2031 455737.7807 5.0581 -3.3497 SMD 1105700 -14.0829 -9.22254 -6.13166 0 -0 157.253 PRESSURE: 1105700 -11527.9 40.0118 7.55439 40.0118 -11841.8 70.7242 3.19105 74.7974 -13023.5 GPRESSURE: 1105700 768.989 -186.969 21.9912 -33.0078 1060.3 -128.442 183.95 136.185 -905.35 PRESSAVG: 1105700 547.962 -20.6513 112.499 -20.6513 601.876 -6.59182 108.616 -2.43698 -1237.11 GPRESSAVG: 1105700 550.882 -19.0192 111.571 -33.9146 613.71 -12.4993 103.79 1.89573 -1237.74 ENERGY: 1105700 6374.4088 12107.8332 5036.3383 228.2688 -113623.8379 1265.9057 0.5688 0.0000 35207.2708 -53403.2436 308.4642 -88610.5144 -53223.4270 307.8010 -12131.0410 307.9783 454600.1756 -29.0921 -24.3830 SMD 1105800 -14.2791 -9.11779 -5.94235 0 -0 91.1408 PRESSURE: 1105800 -11632.7 71.8107 289.004 71.8107 -12085.5 -30.199 291.775 -28.1356 -13778.4 GPRESSURE: 1105800 493.359 -49.7278 145.239 40.5763 335.131 -177.52 97.5305 -18.3631 -1546.66 PRESSAVG: 1105800 570.854 59.7253 92.7691 59.7253 605.577 96.7777 92.4298 101.606 -1175.79 GPRESSAVG: 1105800 575.995 56.1659 83.5636 57.1905 606.234 90.4875 96.9169 103.405 -1177.13 ENERGY: 1105800 6405.9257 12160.9184 4994.8788 235.1610 -113146.9874 849.9904 1.4130 0.0000 35159.2302 -53339.4699 308.0433 -88498.7001 -53150.0671 307.5500 -12498.8786 -239.3902 454812.0775 0.2120 1.7006 SMD 1105900 -13.8588 -8.99619 -5.77569 0 -0 32.8947 PRESSURE: 1105900 -11419.9 217.302 217.901 217.302 -11653.1 53.8501 224.852 53.0361 -13057.2 GPRESSURE: 1105900 521.441 124.893 256.734 -56.8415 787.619 3.61176 131.585 173.839 -968.27 PRESSAVG: 1105900 692.34 -71.0645 62.0366 -71.0645 649.226 -61.1338 66.9038 -59.1715 -1295.47 GPRESSAVG: 1105900 691.805 -75.11 76.6551 -59.3108 645.086 -61.1191 66.0043 -58.4959 -1293.18 ENERGY: 1105900 6291.5942 12251.0291 5016.5438 236.9805 -113348.3902 1131.0479 2.4002 0.0000 35083.6775 -53335.1171 307.3814 -88418.7946 -53147.7246 308.3833 -12043.4264 113.5967 454574.0676 15.3643 14.5699 SMD 1106000 -14.0216 -9.09659 -5.9341 0 -0 87.5783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1106000 -11642.1 31.676 65.3225 31.676 -12188.8 245.72 67.4605 247.294 -13065 GPRESSURE: 1106000 647.031 -54.7369 -9.63557 -64.2509 409.87 72.7792 -182.208 233.072 -1031.98 PRESSAVG: 1106000 595.094 -60.0412 126.781 -60.0412 548.196 -16.123 132.094 -14.8251 -1210.31 GPRESSAVG: 1106000 594.895 -55.9267 114.651 -64.7931 544.929 -7.17758 130.567 -9.36911 -1206.99 TIMING: 1106000 CPU: 25247.2, 0.022902/step Wall: 25247.2, 0.022902/step, 31.134 hours remaining, 176.097656 MB of memory 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 6367.5018 12126.7520 5075.0255 228.5727 -113442.8716 1252.6688 1.8116 0.0000 35024.8842 -53365.6550 306.8663 -88390.5392 -53183.9415 307.4554 -12298.6247 8.3077 455132.8033 -22.3413 -22.3884 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 -14.3927 -8.92452 -6.16526 0 -0 167.533 PRESSURE: 1106100 -11934.5 216.963 366.779 216.963 -11871.9 33.9068 363.224 30.1707 -13766.6 GPRESSURE: 1106100 509.39 27.8356 245.136 19.5666 488.722 -203.319 294.943 -18.9432 -1479.34 PRESSAVG: 1106100 640.463 -15.8301 205.775 -15.8301 600.221 88.911 204.799 89.6704 -1256.05 GPRESSAVG: 1106100 641.79 -20.3525 207.918 -6.75237 601.574 80.4415 199.681 89.4577 -1259.89 ENERGY: 1106100 6455.5950 12166.8978 4996.5695 242.0469 -113377.0950 1073.3407 1.9996 0.0000 35016.8951 -53423.7503 306.7963 -88440.6455 -53244.2167 307.7161 -12524.3626 -160.4101 454657.2976 -5.1214 -5.5096 SMD 1106200 -14.6479 -8.70669 -5.81144 0 -0 44.2727 PRESSURE: 1106200 -11860.5 -36.1604 215.999 -36.1604 -11534.4 -174.819 219.578 -171.04 -13441.2 GPRESSURE: 1106200 599.483 -171.74 336.265 -82.0721 799.592 -201.065 157.988 -216.874 -929.787 PRESSAVG: 1106200 669.695 81.2643 240.665 81.2643 705.172 -8.02298 241.71 -10.1221 -1335.64 GPRESSAVG: 1106200 671.974 90.583 246.554 74.9583 704.687 -5.41842 252.444 -20.6847 -1337.95 ENERGY: 1106200 6381.4154 12189.0821 5017.4089 245.8745 -113631.0222 1311.4042 1.4167 0.0000 35030.9559 -53453.4645 306.9194 -88484.4204 -53269.2459 307.6704 -12278.6828 156.4294 454726.5251 13.0756 12.9023 SMD 1106300 -14.6402 -9.18756 -5.80645 0 -0 42.1911 PRESSURE: 1106300 -11806 130.194 4.17078 130.194 -12875.4 391.918 10.6596 404.469 -13995.8 GPRESSURE: 1106300 394.181 -66.2351 -15.164 -15.4855 -91.6272 189.724 -26.8384 258.213 -1644.39 PRESSAVG: 1106300 650.292 92.0978 131.584 92.0978 585.299 46.3765 136.106 54.2264 -1241.92 GPRESSAVG: 1106300 650.603 96.7211 128.142 81.4207 587.996 45.2913 129.648 57.0137 -1237.55 ENERGY: 1106300 6517.1897 12206.3820 4964.7743 230.9932 -113516.9397 1211.3206 1.7310 0.0000 34844.6151 -53539.9339 305.2868 -88384.5490 -53357.2839 307.7472 -12892.4100 -447.2787 455173.1438 -2.1102 0.3505 SMD 1106400 -14.4918 -9.14772 -6.15988 0 -0 164.623 PRESSURE: 1106400 -11406.2 708.45 30.4466 708.45 -11489.3 -98.2325 38.8095 -81.2053 -13071.8 GPRESSURE: 1106400 746.551 516.424 -12.7182 396.974 775.186 -224.135 45.5659 -154.009 -1124.98 PRESSAVG: 1106400 707.534 41.1973 228.495 41.1973 623.85 122.356 237.34 137.419 -1272.17 GPRESSAVG: 1106400 707.269 35.9561 226.889 34.3808 624.711 133.207 240.813 143.822 -1280.3 ENERGY: 1106400 6293.5932 12262.7212 4999.8642 243.2337 -113700.4805 1259.2699 3.0967 0.0000 34999.0956 -53639.6060 306.6403 -88638.7016 -53457.4677 307.1039 -11989.0811 132.2510 454338.0736 19.7369 17.2263 SMD 1106500 -14.321 -9.28949 -5.60739 0 0 -27.6572 PRESSURE: 1106500 -12129.3 -143.088 163.039 -143.088 -12128.8 237.287 169.415 250.506 -13066.1 GPRESSURE: 1106500 132.43 -188.891 317.826 -249.157 76.4099 43.9381 273.187 41.6029 -1313.86 PRESSAVG: 1106500 714.664 64.1711 173.169 64.1711 506.655 71.5606 180.948 85.8965 -1169.42 GPRESSAVG: 1106500 712.71 51.175 188.019 90.4891 511.41 59.4563 183.878 77.5288 -1165.76 ENERGY: 1106500 6301.2660 12239.0428 5019.9215 234.8177 -113487.8391 962.0753 1.6575 0.0000 35054.9255 -53674.1329 307.1295 -88729.0583 -53482.6800 306.7924 -12441.4245 -368.3393 455098.5178 17.3002 19.4537 SMD 1106600 -13.8716 -9.22428 -5.33528 0 0 -122.533 PRESSURE: 1106600 -11082.9 -151.525 738.046 -151.525 -11917.8 67.3284 743.254 92.5288 -13538.1 GPRESSURE: 1106600 797.264 -114.745 490.96 -143.165 415.154 -26.302 580.306 168.293 -1371.93 PRESSAVG: 1106600 667.949 -103.629 227.266 -103.629 476.931 -3.68537 232.045 17.3705 -1185.43 GPRESSAVG: 1106600 665.98 -85.0886 214.98 -108.288 480.402 -5.05074 237.236 24.4403 -1183.04 ENERGY: 1106600 6382.9473 12077.7962 5010.0843 216.0112 -113463.5355 1157.8545 4.1353 0.0000 35009.5409 -53605.1657 306.7318 -88614.7067 -53415.2324 306.4158 -12179.6021 -53.1701 455186.8339 -13.5174 -12.2190 SMD 1106700 -14.1814 -9.13527 -5.35771 0 0 -115.088 PRESSURE: 1106700 -11615.3 183.248 324.884 183.248 -12111.7 -213.498 329.843 -189.149 -13411 GPRESSURE: 1106700 523.127 -35.7756 401.034 179.453 387.729 -132.974 271.839 -133.064 -1343.21 PRESSAVG: 1106700 708.651 77.9542 153.803 77.9542 470.326 -2.66432 159.04 19.4381 -1219.21 GPRESSAVG: 1106700 704.04 67.5925 147.926 66.9176 472.28 0.143295 151.461 20.4317 -1219.73 ENERGY: 1106700 6342.9494 12176.1361 5008.7895 238.4751 -113462.6102 1163.0573 4.6665 0.0000 34859.6075 -53668.9288 305.4182 -88528.5363 -53494.0204 306.1465 -12379.3507 -144.1170 454793.8839 -13.4091 -14.4695 SMD 1106800 -14.2807 -9.08606 -5.64819 0 0 -14.5254 PRESSURE: 1106800 -11734.8 -339.205 311.917 -339.205 -11690.9 24.7019 316.295 44.124 -13759.4 GPRESSURE: 1106800 593.515 -269.594 373.136 -131.992 910.493 85.991 483.702 174.038 -1250.04 PRESSAVG: 1106800 707.085 -135.404 181.539 -135.404 484.038 -22.881 188.291 -1.99603 -1244.04 GPRESSAVG: 1106800 710.627 -131.699 193.814 -138.291 475.723 -20.9884 181.401 3.45444 -1242.47 ENERGY: 1106800 6434.3418 12245.8110 5002.7407 244.8542 -113706.2596 1170.5746 3.6395 0.0000 34997.5765 -53606.7212 306.6270 -88604.2977 -53419.1952 306.7286 -12395.0676 84.6551 454424.3369 -17.6378 -18.7083 SMD 1106900 -14.5434 -9.21026 -6.01788 0 -0 113.556 PRESSURE: 1106900 -11217.8 4.19204 154.795 4.19204 -12211.2 178.551 155.576 193.442 -13289 GPRESSURE: 1106900 1179.15 31.7453 291.094 -30.6517 379.618 81.7369 227.799 -72.1513 -962.806 PRESSAVG: 1106900 741.099 -121.846 153.815 -121.846 508.748 -3.19763 153.614 13.4341 -1283.08 GPRESSAVG: 1106900 741.458 -118.288 151.906 -116.91 501.56 -2.69559 169.277 12.2146 -1279.89 ENERGY: 1106900 6348.9243 12167.2082 5074.2938 233.8842 -113689.5839 1328.6706 2.4986 0.0000 34846.7260 -53687.3782 305.3053 -88534.1042 -53501.1091 306.3230 -12239.3127 198.6522 453893.8436 -11.0764 -12.2912 SMD 1107000 -14.7948 -8.80628 -6.02668 0 -0 116.265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1107000 -11393.3 21.4669 72.2687 21.4669 -12196.3 -163.587 79.8804 -161.211 -13858.4 GPRESSURE: 1107000 627.723 75.3432 74.1396 -18.8351 172.879 -231.854 200.641 -237.139 -1685.96 PRESSAVG: 1107000 806.451 -28.6135 178.696 -28.6135 498.965 -15.4628 182.47 -8.45993 -1297.83 GPRESSAVG: 1107000 797.899 -30.8005 170.812 -24.3489 498.284 -12.8837 180.534 -14.5622 -1299.3 TIMING: 1107000 CPU: 25269.9, 0.0227285/step Wall: 25269.9, 0.0227285/step, 30.8918 hours remaining, 176.097656 MB of memory 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 6363.3805 12255.1901 5018.8919 243.7560 -113480.1768 940.7070 2.7577 0.0000 34942.9133 -53712.5803 306.1481 -88655.4936 -53533.4789 306.9238 -12482.6315 -295.1176 455425.7789 2.5301 -1.0387 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 -14.7425 -8.82894 -6.21837 0 -0 182.513 PRESSURE: 1107100 -11194.4 -217.605 166.922 -217.605 -11622 213.753 172.265 219.86 -13351.6 GPRESSURE: 1107100 782.717 -122.999 74.6676 -156.108 848.203 22.1274 42.242 91.6295 -1266.39 PRESSAVG: 1107100 759.177 -59.8693 208.144 -59.8693 610.571 -18.7023 213.259 -15.695 -1379.75 GPRESSAVG: 1107100 757.58 -61.8942 207.298 -54.673 610.116 -22.6665 204.174 -15.5836 -1377.16 ENERGY: 1107100 6317.0641 12135.0444 5015.2574 248.4921 -113643.6692 1252.5878 2.2473 0.0000 34930.5593 -53742.4168 306.0398 -88672.9761 -53553.7766 307.1362 -12056.0357 121.5085 454595.4352 -3.3331 -3.1541 SMD 1107200 -14.2489 -9.03131 -6.14807 0 -0 157.741 PRESSURE: 1107200 -11419.7 -109.187 44.3105 -109.187 -11603.9 72.1256 44.4051 93.199 -12868.5 GPRESSURE: 1107200 498.689 -53.6686 44.0465 -102.743 486.449 63.781 18.4681 -4.6006 -1104.15 PRESSAVG: 1107200 678.923 -182.441 199.323 -182.441 605.29 38.8222 202.315 49.5081 -1200.27 GPRESSAVG: 1107200 682.852 -184.333 201.005 -182.654 605.253 38.2107 206.489 55.3639 -1206.27 ENERGY: 1107200 6329.1860 12263.1963 5052.8134 256.6353 -113592.4856 1158.5599 2.6345 0.0000 34809.1083 -53720.3519 304.9758 -88529.4602 -53539.8738 306.8737 -11964.0297 -39.6726 455394.9362 27.9812 27.2791 SMD 1107300 -14.0874 -8.91588 -6.02291 0 -0 113.915 PRESSURE: 1107300 -11427.2 -26.7353 34.7474 -26.7353 -11350.8 -67.6042 38.6715 -56.3143 -13011.3 GPRESSURE: 1107300 745.183 -149.187 -7.24135 13.8398 722.132 -158.994 104.406 -132.202 -1238.66 PRESSAVG: 1107300 628.879 -120.336 174.946 -120.336 678.706 11.1624 177.238 28.9194 -1292.43 GPRESSAVG: 1107300 638.705 -112.921 176 -126.963 677.093 12.4266 181.31 29.1716 -1293.4 ENERGY: 1107300 6315.2743 12111.8764 5011.0659 242.3462 -113683.7785 1377.7732 1.5791 0.0000 35009.8473 -53614.0160 306.7345 -88623.8633 -53424.7079 306.4207 -11929.7528 76.2199 455043.7935 5.0510 7.4650 SMD 1107400 -14.2383 -9.18005 -6.27041 0 -0 199.548 PRESSURE: 1107400 -11692.8 225.855 -176.188 225.855 -11368.1 37.6745 -180.57 58.8412 -13204.1 GPRESSURE: 1107400 839.121 111.3 -343.94 65.6253 841.541 -98.6686 -336.483 -276.965 -1030.38 PRESSAVG: 1107400 690.236 -132.123 176.376 -132.123 609.387 -53.6892 177.112 -34.8782 -1377.17 GPRESSAVG: 1107400 685.571 -145.607 171.704 -131.247 612.121 -60.6425 164.644 -45.0073 -1371.21 ENERGY: 1107400 6381.3065 12102.2356 5035.2320 242.8024 -113760.6504 1391.3182 1.6798 0.0000 35066.4926 -53539.5832 307.2308 -88606.0758 -53351.8424 307.3909 -12088.3317 216.7609 454703.6895 -25.8482 -24.5070 SMD 1107500 -14.5182 -8.80676 -5.93526 0 -0 82.7707 PRESSURE: 1107500 -12056.7 202.243 496.642 202.243 -11662 -96.9781 490.861 -73.7708 -14133.8 GPRESSURE: 1107500 313.176 109.144 323.472 127.694 531.741 -2.32695 302.797 136.769 -1586.6 PRESSAVG: 1107500 614.069 -111.045 150.933 -111.045 730.654 -82.063 147.267 -62.9049 -1406.54 GPRESSAVG: 1107500 617.097 -107.027 153.227 -112.939 734.895 -79.0943 160.371 -57.532 -1408.7 ENERGY: 1107500 6442.7280 12283.7994 5043.3770 231.0472 -113628.6330 1141.3169 2.7271 0.0000 35008.8370 -53474.8003 306.7257 -88483.6373 -53297.7657 307.9984 -12617.5141 -247.2277 454464.4931 -20.6056 -18.9040 SMD 1107600 -14.5333 -8.93565 -6.11295 0 -0 144.151 PRESSURE: 1107600 -12128.2 -99.9463 441.706 -99.9463 -11412.8 -158.655 439.121 -139.58 -13215.3 GPRESSURE: 1107600 292.639 -138.322 79.0311 -10.3247 593.281 -36.2282 233.309 16.0488 -1100.02 PRESSAVG: 1107600 557.634 -141.902 185.164 -141.902 734.585 -135.352 180.929 -117.921 -1169.05 GPRESSAVG: 1107600 552.945 -148.303 182.075 -142.723 738.741 -131.475 174.702 -102.899 -1174.38 ENERGY: 1107600 6313.4490 12300.2454 5041.0617 254.8132 -113533.6532 974.4577 1.6137 0.0000 35184.3153 -53463.6972 308.2631 -88648.0125 -53274.3117 308.8985 -12252.1070 -71.3660 454341.8489 41.0554 39.1016 SMD 1107700 -14.5011 -8.94265 -5.87724 0 -0 61.9196 PRESSURE: 1107700 -11109.9 -7.30381 144.323 -7.30381 -11294 -284.996 142.849 -273.196 -12905 GPRESSURE: 1107700 1075.37 31.5772 83.9253 -11.7106 963.075 -219.332 147.288 -240.463 -807.46 PRESSAVG: 1107700 516.441 -76.2828 96.59 -76.2828 657.301 -91.8957 96.7369 -75.8257 -1248.35 GPRESSAVG: 1107700 515.405 -74.0964 110.531 -64.4662 657.201 -88.4859 96.5025 -93.824 -1242.47 ENERGY: 1107700 6336.7371 12214.7415 5013.7152 242.2447 -113677.6799 1312.1663 1.5308 0.0000 35150.0642 -53406.4801 307.9630 -88556.5443 -53228.4023 308.0897 -11769.6346 410.3293 455101.5306 -24.8685 -23.2884 SMD 1107800 -14.2242 -9.10246 -5.48996 0 0 -72.9677 PRESSURE: 1107800 -11338.5 -120.71 -218.653 -120.71 -11325.7 -231.792 -218.455 -223.306 -12982 GPRESSURE: 1107800 587.192 -13.1083 3.46863 -38.885 1149.97 -35.8103 -306.767 -25.7122 -822.437 PRESSAVG: 1107800 594.085 -61.7957 103.845 -61.7957 528.203 -181.197 103.677 -169.47 -1138.27 GPRESSAVG: 1107800 599.4 -55.4765 91.2116 -73.5783 533.092 -186.705 113.881 -160.588 -1139.93 ENERGY: 1107800 6318.7090 12106.8060 5050.8203 251.2279 -113811.4415 1480.5124 0.8009 0.0000 35130.9439 -53471.6210 307.7955 -88602.5649 -53279.3358 308.2588 -11882.0523 304.9094 454998.0263 -5.3270 -2.4775 SMD 1107900 -13.9874 -8.98089 -5.7347 0 -0 11.706 PRESSURE: 1107900 -11179.2 -407.106 242.567 -407.106 -11839 -346.176 239.87 -323.431 -13851.3 GPRESSURE: 1107900 753.79 -396.298 226.339 -381.69 547.25 30.369 176.327 -76.0865 -1505.74 PRESSAVG: 1107900 704.097 -139.886 47.3783 -139.886 537.909 -171.89 45.0925 -154.309 -1172.56 GPRESSAVG: 1107900 704.059 -142.563 56.4441 -138.561 523.801 -167.91 41.8766 -159.265 -1168.72 ENERGY: 1107900 6417.8209 12064.3429 5069.7075 242.7143 -113592.1619 1146.5262 2.4223 0.0000 35083.7806 -53564.8473 307.3823 -88648.6279 -53377.7861 307.4518 -12289.8042 -68.2324 454676.9487 23.1474 19.7119 SMD 1108000 -13.7172 -8.80242 -6.05663 0 -0 123.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 1108000 -11661.5 -283.848 -59.8155 -283.848 -11961.4 -56.4514 -72.4642 -33.2246 -13536.6 GPRESSURE: 1108000 579.206 -257.268 -62.581 -82.5134 351.011 -2.24199 -7.29224 31.0077 -1271.35 PRESSAVG: 1108000 586.388 -70.1644 10.4532 -70.1644 590.861 -96.9922 3.30218 -75.8562 -1097.67 GPRESSAVG: 1108000 589.816 -57.4892 1.89092 -57.4784 590.867 -108.357 1.25852 -73.6392 -1103.69 TIMING: 1108000 CPU: 25292.6, 0.0227165/step Wall: 25292.6, 0.0227165/step, 30.8692 hours remaining, 176.097656 MB of memory 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 6457.0707 12292.7746 4996.4067 255.8622 -113558.0803 1172.3296 3.0022 0.0000 34843.6796 -53536.9548 305.2787 -88380.6344 -53354.8138 307.0070 -12386.5266 -113.7125 454673.9087 26.5248 25.6629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1108000 SMD 1108100 -13.9338 -8.85064 -6.10127 0 -0 138.357 PRESSURE: 1108100 -11817.8 -437.413 -147.644 -437.413 -11531.3 -371.309 -152.075 -349.134 -13547.5 GPRESSURE: 1108100 609.205 -318.374 30.4042 -357.568 730.565 -296.368 55.3326 -290.252 -1456.88 PRESSAVG: 1108100 620.246 -133.512 61.9091 -133.512 565.323 -170.138 52.6427 -147.678 -1222.62 GPRESSAVG: 1108100 620.417 -134.41 64.627 -136.834 570.786 -161.223 52.2064 -161.295 -1216.54 ENERGY: 1108100 6281.5728 12152.6662 4954.1343 232.4586 -113726.2532 1322.4369 2.9978 0.0000 35126.9642 -53653.0224 307.7606 -88779.9867 -53464.1664 307.6010 -12298.8846 -39.0372 454243.3040 -12.3500 -8.4473 SMD 1108200 -13.8721 -8.53465 -6.08753 0 -0 133.235 PRESSURE: 1108200 -12064.3 77.3771 111.374 77.3771 -11433 -417.047 111.484 -397.268 -13857.6 GPRESSURE: 1108200 477.579 60.1202 188.954 -94.1645 987.007 -216.076 73.1909 -173.127 -1544.96 PRESSAVG: 1108200 536.277 -118.329 117.452 -118.329 743.756 -172.416 112.948 -151.433 -1242.75 GPRESSAVG: 1108200 537.254 -128.899 127.053 -123.821 746.282 -169.481 112.239 -133.735 -1247.12 ENERGY: 1108200 6296.8667 12120.6088 4980.2712 237.6954 -113585.6244 1189.8454 2.9458 0.0000 35124.2338 -53633.1573 307.7367 -88757.3911 -53445.1351 307.1900 -12451.6304 -26.7902 454913.2919 12.4264 12.1380 LDB: ============= START OF LOAD BALANCING ============== 25305.8 LDB: ============== END OF LOAD BALANCING =============== 25305.8 SMD 1108300 -13.763 -8.74585 -5.92571 0 -0 76.673 PRESSURE: 1108300 -11892.6 -329.328 -152.753 -329.328 -11444.6 -316.494 -153.039 -310.671 -13817.8 GPRESSURE: 1108300 576.6 -129.902 -129.206 -315.542 774.443 -257.238 -120.388 -361.962 -1545.54 PRESSAVG: 1108300 600.939 -150.271 80.5952 -150.271 791.228 -99.1578 77.0575 -86.3072 -1322.52 GPRESSAVG: 1108300 592.598 -140.33 75.0363 -152.82 787.104 -99.4368 71.84 -96.1757 -1318.77 ENERGY: 1108300 6341.0812 12140.0736 4986.0935 231.6317 -113519.8200 1081.5605 2.6394 0.0000 35143.7622 -53592.9779 307.9078 -88736.7401 -53404.9924 307.7893 -12385.0046 -64.8316 454545.1370 23.2161 20.3123 LDB: ============= START OF LOAD BALANCING ============== 25308.1 LDB: TIME 25308.1 LOAD: AVG 1.56337 MAX 1.60699 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28341 LDB: TIME 25308.1 LOAD: AVG 1.56337 MAX 1.60699 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28341 LDB: ============== END OF LOAD BALANCING =============== 25308.1 SMD 1108400 -13.8758 -8.93792 -5.95108 0 -0 85.1408 PRESSURE: 1108400 -11011.3 -160.898 104.006 -160.898 -11177.6 -51.7164 106.45 -47.6709 -13189.3 GPRESSURE: 1108400 1167.13 115.836 172.804 99.1816 896.266 66.3723 33.0586 139.869 -922.103 PRESSAVG: 1108400 628.468 -64.5312 79.4816 -64.5312 638.867 -122.789 79.7534 -120.635 -1320.61 GPRESSAVG: 1108400 625.9 -68.4923 76.7893 -59.6956 636.271 -128.824 90.1994 -109.58 -1311.74 ENERGY: 1108400 6292.9548 12213.9965 5006.9111 258.3763 -113620.9778 1256.3351 2.1646 0.0000 34950.5550 -53639.6845 306.2150 -88590.2395 -53453.5309 307.5518 -11792.7562 380.4323 454734.9707 -17.7568 -16.5221 SMD 1108500 -14.2554 -8.95763 -5.71084 0 -0 1.33279 PRESSURE: 1108500 -11919.2 -400.385 367.836 -400.385 -11621.1 266.996 361.913 282.221 -14051.5 GPRESSURE: 1108500 448.004 -289.795 390.77 -372.805 451.692 107.93 314.6 69.7965 -1549.37 PRESSAVG: 1108500 552.337 -97.3812 122.865 -97.3812 772.251 -146.655 120.739 -139.513 -1266.65 GPRESSAVG: 1108500 554.588 -97.1787 120.232 -102.987 772.35 -145.866 111.037 -141.3 -1268.75 ENERGY: 1108500 6372.3329 12242.5475 5014.7261 240.8285 -113355.6668 980.6034 1.9471 0.0000 34914.8150 -53587.8663 305.9019 -88502.6813 -53406.7800 306.5066 -12530.6134 -216.5592 455434.8791 19.3136 19.3973 SMD 1108600 -14.6687 -9.221 -6.18675 0 -0 166.315 PRESSURE: 1108600 -11619.8 -102.858 308.859 -102.858 -11688.1 259.732 309.547 274.368 -13811.3 GPRESSURE: 1108600 756.521 -33.2055 274.391 -71.5746 772.167 153.574 298.748 121.309 -1500.84 PRESSAVG: 1108600 574.237 17.6346 105.905 17.6346 869.716 -3.88804 104.239 11.4529 -1410.59 GPRESSAVG: 1108600 578.31 20.2494 101.077 20.918 868.216 -10.6322 114.085 24.0367 -1417.62 ENERGY: 1108600 6373.6213 12164.2695 4982.2766 259.8580 -113749.1912 1300.0237 3.0056 0.0000 35000.7803 -53665.3561 306.6551 -88666.1364 -53484.0928 306.4747 -12373.0995 9.2834 454905.3091 11.1213 9.6368 SMD 1108700 -14.7229 -9.23629 -6.39002 0 -0 236.583 PRESSURE: 1108700 -11592.7 -205.891 112.297 -205.891 -11494 150.142 106.601 161.147 -13651.6 GPRESSURE: 1108700 822.462 -148.667 -106.247 -83.7708 1036.3 101.096 202.395 60.9532 -1535.02 PRESSAVG: 1108700 603.71 9.31599 189.065 9.31599 838.127 77.4258 185.638 89.8715 -1436.27 GPRESSAVG: 1108700 599.52 7.94647 193.19 5.81891 840.429 86.1692 180.45 70.8272 -1437.26 ENERGY: 1108700 6358.9281 12099.3783 4960.2822 224.5629 -113495.4497 1122.7605 2.9809 0.0000 35060.3219 -53666.2350 307.1767 -88726.5569 -53475.8115 307.1437 -12246.0784 107.9143 454471.7562 1.8540 0.8955 SMD 1108800 -14.6866 -8.86987 -5.80499 0 -0 32.9979 PRESSURE: 1108800 -11795.2 376.26 -142.21 376.26 -11573.2 -46.4708 -147.034 -30.2672 -13231.6 GPRESSURE: 1108800 470.173 267.207 -140.6 349.837 402.478 113.531 -55.7071 98.2647 -1128.39 PRESSAVG: 1108800 558.577 35.0189 101.479 35.0189 735.047 29.4436 97.3698 44.818 -1300.16 GPRESSAVG: 1108800 560.437 38.499 101.844 33.2984 727.826 28.1791 100.539 41.6409 -1299.17 ENERGY: 1108800 6375.1345 12294.8451 4978.2654 262.6623 -113301.8468 1035.6455 2.5702 0.0000 34798.6877 -53554.0361 304.8845 -88352.7238 -53369.7565 306.9157 -12199.9986 -85.2450 454532.9736 -2.1778 -3.6371 SMD 1108900 -14.5518 -8.6821 -5.70993 0 0 -0.37045 PRESSURE: 1108900 -11538.8 -74.5243 -70.2818 -74.5243 -11265 -186.168 -70.074 -169.945 -13353.9 GPRESSURE: 1108900 770.067 -61.2705 39.5407 -47.3107 870.047 -37.4351 -14.1165 -117.09 -1186.7 PRESSAVG: 1108900 543.756 51.4058 46.1158 51.4058 755.135 -24.4634 41.4621 -11.3368 -1311.81 GPRESSAVG: 1108900 550.618 42.0331 52.8386 64.4893 757.452 -11.35 40.9784 -19.8448 -1319.16 ENERGY: 1108900 6394.5039 12133.4775 5021.8101 253.9480 -113628.9522 1242.3398 2.3315 0.0000 35005.2983 -53575.2431 306.6947 -88580.5414 -53391.6689 307.2909 -12052.5898 151.1386 453743.6771 -4.3074 -3.6974 SMD 1109000 -14.8006 -9.2803 -5.82729 0 -0 40.0513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1109000 -11795.1 -172.467 40.8541 -172.467 -11384.8 -56.5836 37.2935 -52.7532 -13835.1 GPRESSURE: 1109000 404.759 -98.5357 35.7352 -174.651 517.863 -124.46 79.1255 109.809 -1352.77 PRESSAVG: 1109000 626.375 -84.7155 96.9851 -84.7155 623.657 5.21088 94.116 12.8045 -1271.92 GPRESSAVG: 1109000 622.34 -84.8312 102.543 -84.3822 615.51 -5.25002 86.9685 26.1428 -1260.18 TIMING: 1109000 CPU: 25315.4, 0.0227947/step Wall: 25315.4, 0.0227947/step, 30.9691 hours remaining, 176.097656 MB of memory 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 6261.4868 12213.3137 5027.1662 262.6328 -113464.5789 949.0749 1.8796 0.0000 35218.3997 -53530.6251 308.5617 -88749.0248 -53335.5346 306.7993 -12338.3649 -143.3816 454232.3421 -7.2953 -7.4425 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 -14.5415 -9.23794 -6.13323 0 -0 145.986 PRESSURE: 1109100 -11058.2 -304.551 266.076 -304.551 -11401.9 66.3619 261.835 78.9114 -13368.7 GPRESSURE: 1109100 894.073 -94.9864 221.176 -108.556 605.156 -135.529 148.676 120.041 -1344.75 PRESSAVG: 1109100 698.662 -136.012 25.6232 -136.012 707.784 -130.965 23.1356 -125.107 -1357.26 GPRESSAVG: 1109100 695.685 -131.707 16.187 -138.983 717.081 -128.095 23.1204 -131.191 -1367.05 ENERGY: 1109100 6234.5305 12230.8288 5032.5026 256.2944 -113587.3380 1167.2575 2.9940 0.0000 35175.1591 -53487.7710 308.1829 -88662.9301 -53303.3374 307.2575 -11942.9392 51.4944 452898.6969 16.3963 15.2385 SMD 1109200 -13.8632 -8.69224 -6.09 0 -0 130.621 PRESSURE: 1109200 -10968.9 201.43 293.926 201.43 -11081.9 -18.7835 292.811 2.60153 -13357.7 GPRESSURE: 1109200 1055.08 107.444 235.963 141.364 1003.05 -40.9216 15.515 153.504 -1208.96 PRESSAVG: 1109200 642.19 -93.7523 191.972 -93.7523 730.362 -59.642 189.311 -41.9805 -1326.01 GPRESSAVG: 1109200 652.499 -96.2497 186.354 -96.1057 733.188 -67.7821 194.556 -39.7115 -1325.94 ENERGY: 1109200 6322.3828 12134.3920 4990.9437 254.7812 -113542.7191 1199.2046 3.9163 0.0000 35010.7239 -53626.3747 306.7422 -88637.0986 -53445.3306 307.9417 -11802.8183 283.0587 454053.6354 15.5135 19.9148 SMD 1109300 -13.4181 -9.07776 -6.05398 0 -0 117.759 PRESSURE: 1109300 -11864.3 -404.5 120.722 -404.5 -11918.3 -161.898 122.574 -138.207 -13778.6 GPRESSURE: 1109300 296.175 -76.0729 9.49272 -152.792 412.033 -173.078 44.8332 -10.7801 -1843.44 PRESSAVG: 1109300 698.929 -140.185 168.697 -140.185 638.138 34.0676 169.561 58.857 -1304 GPRESSAVG: 1109300 693.483 -141.042 175.509 -143.477 649.576 34.5807 163.88 62.0258 -1302.27 ENERGY: 1109300 6350.6711 12208.6506 5014.2208 233.9422 -113291.5475 927.4692 4.0011 0.0000 34961.5272 -53591.0653 306.3112 -88552.5925 -53404.0290 306.8774 -12520.4067 -378.4109 455665.9294 11.0218 13.5976 SMD 1109400 -13.669 -9.03214 -5.67833 0 0 -13.0873 PRESSURE: 1109400 -12150.6 -237.079 245.231 -237.079 -11419.9 43.8568 251.762 60.1079 -13000.3 GPRESSURE: 1109400 495.503 -285.721 2.85104 -48.4192 885.374 38.5678 154.165 56.7755 -1095.72 PRESSAVG: 1109400 608.781 3.04534 162.118 3.04534 680.206 -67.7758 164.175 -49.8105 -1276.67 GPRESSAVG: 1109400 607.181 13.3363 162.549 18.1349 667.321 -72.3375 167.851 -46.9324 -1274.88 ENERGY: 1109400 6291.9510 12102.5228 5037.2932 254.4323 -113679.4790 1304.8001 3.6378 0.0000 35146.3802 -53538.4617 307.9307 -88684.8419 -53351.9957 306.9946 -12190.2669 95.0537 455560.1670 4.1053 -0.1269 SMD 1109500 -14.4379 -9.62598 -5.61128 0 0 -36.7275 PRESSURE: 1109500 -11708.4 170.77 320.49 170.77 -11262.1 -13.0599 324.353 -3.31702 -13287.7 GPRESSURE: 1109500 633.992 126.662 120.097 53.807 977.929 -118.46 -50.8054 3.57114 -1457.18 PRESSAVG: 1109500 578.387 8.002 160.768 8.002 724.191 -62.115 165.461 -48.8658 -1319.01 GPRESSAVG: 1109500 573.175 0.637211 154.883 -0.731638 729.292 -48.825 169.916 -61.1074 -1323.85 ENERGY: 1109500 6370.9458 12324.3801 5037.3615 240.9476 -113614.1763 1255.8285 2.5320 0.0000 34884.6449 -53497.5360 305.6376 -88382.1809 -53313.8203 307.8331 -12086.0567 51.5807 455733.6082 -5.4776 -7.1275 SMD 1109600 -15.0907 -9.55541 -5.48307 0 0 -81.6118 PRESSURE: 1109600 -12214.5 -188.447 472.565 -188.447 -11319.5 178.631 482.007 192.323 -13572.2 GPRESSURE: 1109600 147.502 64.0671 285.395 -69.2368 938.837 66.1833 386.502 78.1688 -1240.16 PRESSAVG: 1109600 480.841 -50.6647 168.008 -50.6647 847.909 -54.0249 176.347 -44.2228 -1337.21 GPRESSAVG: 1109600 482.519 -43.813 176.19 -56.8481 843.129 -60.5709 161.152 -33.1929 -1326.37 ENERGY: 1109600 6256.3714 12395.3177 5022.7365 239.7970 -113609.3522 1187.5916 3.2992 0.0000 35070.1480 -53434.0907 307.2628 -88504.2387 -53250.3683 307.8022 -12368.7379 -51.2742 455973.1022 -2.8212 -0.2391 SMD 1109700 -14.6794 -8.97052 -5.38374 0 0 -116.468 PRESSURE: 1109700 -12037.2 -310.343 223.945 -310.343 -11485.2 -147.5 239.878 -128.775 -13585.8 GPRESSURE: 1109700 386.246 -103.222 179.923 -234.515 886.283 -288.963 79.5375 -30.0772 -1256.91 PRESSAVG: 1109700 516.669 -214.995 159.807 -214.995 806.29 11.6292 174.442 31.8777 -1352.7 GPRESSAVG: 1109700 515.934 -222.767 152.291 -208.6 800.306 14.8001 180.167 25.7421 -1358.63 ENERGY: 1109700 6288.1491 12279.7134 4948.5835 274.2167 -114012.8380 1615.6814 3.8118 0.0000 35119.4673 -53483.2148 307.6949 -88602.6821 -53298.6911 307.6785 -12369.4265 5.2076 456612.7111 -9.9150 -14.1282 SMD 1109800 -15.0124 -9.29577 -5.58908 0 0 -45.4826 PRESSURE: 1109800 -11688.2 -144.927 269.69 -144.927 -11489.7 153.014 276.759 173.283 -13844.8 GPRESSURE: 1109800 692.459 -128.763 172.872 -177.375 711.101 273.478 349.245 109.745 -1450.33 PRESSAVG: 1109800 598.834 -129.505 236.258 -129.505 813.215 -18.134 244.707 3.1698 -1340.19 GPRESSAVG: 1109800 599.079 -130.379 245.029 -128.016 826.482 -22.0729 258.684 9.07537 -1341.95 ENERGY: 1109800 6355.4648 12190.6844 5090.6174 256.1082 -113953.0591 1346.6003 2.4778 0.0000 35238.5282 -53472.5780 308.7381 -88711.1062 -53290.3540 308.1800 -12340.9061 -15.5901 456677.3409 23.9532 27.8690 SMD 1109900 -14.602 -9.42439 -5.93168 0 -0 73.1875 PRESSURE: 1109900 -11044.9 337.929 207.683 337.929 -11021.1 -121.809 205.515 -101.93 -13370.3 GPRESSURE: 1109900 1024.44 495.709 192.959 129.843 987.759 -141.653 114.221 -187.584 -1259.74 PRESSAVG: 1109900 631.349 -83.4889 186.531 -83.4889 746.186 -11.6177 188.35 7.66843 -1452.85 GPRESSAVG: 1109900 634.277 -81.6011 184.147 -86.1974 743.314 -9.15862 179.466 -1.7294 -1448.61 ENERGY: 1109900 6380.9905 12042.8902 5047.6970 257.8138 -113662.5237 1431.6029 2.9412 0.0000 35089.8414 -53408.7467 307.4354 -88498.5880 -53223.0597 307.8650 -11812.0879 250.8202 456774.6642 -25.1046 -23.6738 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1110000 -14.4762 -9.49721 -5.90863 0 -0 64.8353 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1110000 -11569.3 -270.684 321.225 -270.684 -11116.6 12.3966 327.735 20.6861 -13330.8 GPRESSURE: 1110000 652.198 -279.873 81.2323 -242.153 950.129 -31.5804 201.85 -47.841 -1210.24 PRESSAVG: 1110000 677.222 -46.8057 322.063 -46.8057 754.713 -223.284 323.207 -209.885 -1457.91 GPRESSAVG: 1110000 684.717 -44.7312 319.413 -58.3953 751.665 -219.691 323.9 -200.914 -1464.02 TIMING: 1110000 CPU: 25338.2, 0.0227964/step Wall: 25338.2, 0.0227964/step, 30.9651 hours remaining, 176.097656 MB of memory 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 6318.7218 12127.3468 5118.5655 260.6506 -113799.6782 1414.7149 1.8801 0.0000 35206.1479 -53351.6505 308.4544 -88557.7985 -53165.2046 307.6290 -12005.5820 130.6952 455980.2929 -8.6601 -9.2119 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 -14.8203 -9.34593 -5.48941 0 0 -81.1466 PRESSURE: 1110100 -11372.1 96.3592 -4.05963 96.3592 -11683.9 34.5911 1.73637 38.2809 -13471.5 GPRESSURE: 1110100 822.092 -38.4897 -35.9621 -141.894 801.865 48.8834 -118.343 64.1468 -932.918 PRESSAVG: 1110100 631.697 -134.101 167.386 -134.101 825.986 -117.297 173.962 -109.788 -1517.64 GPRESSAVG: 1110100 616.451 -147.825 172.286 -131.733 829.842 -118.055 178.469 -103.693 -1505.84 ENERGY: 1110100 6299.4797 12086.4254 5110.7116 241.4946 -113475.1015 1311.0051 1.8024 0.0000 34926.0666 -53498.1161 306.0005 -88424.1828 -53312.4637 307.9468 -12175.8528 230.3465 456029.3217 -19.9873 -19.8484 SMD 1110200 -14.6397 -9.33166 -5.49212 0 0 -80.5531 PRESSURE: 1110200 -11810 313.12 65.9055 313.12 -11752 -134.352 69.7034 -132.814 -13819 GPRESSURE: 1110200 719.286 198.512 238.786 99.3531 698.832 -70.7978 38.131 -141.827 -1527.56 PRESSAVG: 1110200 682.406 -129.547 114.158 -129.547 715.908 -130.533 120.7 -129.764 -1343.98 GPRESSAVG: 1110200 688.973 -128.765 113.194 -126.771 711.749 -134.78 121.636 -131.203 -1350.98 ENERGY: 1110200 6367.9223 12069.0592 5096.6163 227.9027 -113401.6239 1216.1106 1.7504 0.0000 35003.9439 -53418.3185 306.6828 -88422.2624 -53234.7425 306.2032 -12460.3366 -36.4808 456767.4036 18.1103 16.5793 SMD 1110300 -14.7429 -9.62238 -5.96924 0 -0 84.8482 PRESSURE: 1110300 -11704.4 390.48 369.394 390.48 -11806.6 -233.401 367.827 -218.208 -13497.9 GPRESSURE: 1110300 519.381 219.696 350.01 194.071 696.238 -155.989 271.87 -104.192 -1316.9 PRESSAVG: 1110300 599.72 32.3475 168.592 32.3475 793.676 -8.82817 169.557 0.16623 -1396.5 GPRESSAVG: 1110300 596.375 38.7557 159.645 23.41 792.131 0.543278 171.082 -0.124424 -1403.04 ENERGY: 1110300 6209.1206 12266.7948 4997.1310 234.0550 -113535.2087 1243.0862 1.9709 0.0000 35144.8975 -53438.1528 307.9177 -88583.0502 -53253.4576 306.7487 -12336.3109 -33.7615 456654.5001 -1.0330 -4.8431 SMD 1110400 -14.6495 -9.44366 -5.98062 0 -0 88.452 PRESSURE: 1110400 -12068.2 112.343 141.85 112.343 -11605.9 40.2924 135.458 48.6777 -14142 GPRESSURE: 1110400 -88.437 73.5773 141.253 22.8069 655.559 -34.6739 -111.122 -49.8449 -1531.85 PRESSAVG: 1110400 397.826 9.8913 251.214 9.8913 868.403 -96.3189 245.555 -85.454 -1363.14 GPRESSAVG: 1110400 389.247 12.5436 250.981 23.6812 873 -104.113 236.59 -93.8651 -1364.06 ENERGY: 1110400 6386.6927 12245.1996 5018.8076 267.0104 -113504.8521 1254.4563 1.5308 0.0000 34991.2677 -53339.8870 306.5717 -88331.1547 -53160.0153 307.7715 -12605.3645 -321.5763 455668.8449 -32.3054 -33.9366 SMD 1110500 -14.2755 -9.0603 -5.6537 0 0 -25.4633 PRESSURE: 1110500 -11803.3 -43.063 179.575 -43.063 -11301.4 -35.7671 183.174 -33.9178 -13655.5 GPRESSURE: 1110500 30.5668 52.6065 -100.237 -104.029 783.82 -184.091 2.01871 -128.432 -1310.41 PRESSAVG: 1110500 404.669 -79.7598 210.739 -79.7598 871.255 -54.5217 208.684 -48.8165 -1293.84 GPRESSAVG: 1110500 415.516 -76.9181 208.872 -84.1808 865.002 -53.9023 207.155 -47.7747 -1289.11 ENERGY: 1110500 6320.3138 12149.5147 5057.5639 257.4287 -113681.6513 1204.2681 1.0168 0.0000 35286.1486 -53405.3968 309.1553 -88691.5453 -53218.7504 307.9283 -12253.3969 -165.3407 456309.5920 -5.9715 -2.8626 SMD 1110600 -14.6246 -8.97037 -5.38074 0 0 -120.636 PRESSURE: 1110600 -11729.6 -97.4173 235.835 -97.4173 -11294.8 260.602 241.459 270.058 -13100.1 GPRESSURE: 1110600 357.7 -232.794 33.7927 -123.093 573.177 313.853 150.505 92.3592 -1174.62 PRESSAVG: 1110600 453.808 -24.4211 169.466 -24.4211 979.225 -24.6601 174.29 -20.9784 -1331.01 GPRESSAVG: 1110600 465.002 -24.036 176.394 -35.2992 979.903 -21.2263 171.26 -20.2186 -1336.02 ENERGY: 1110600 6314.4222 12160.7469 5047.8911 242.7872 -113464.5514 1175.3514 1.2786 0.0000 35135.4415 -53386.6326 307.8349 -88522.0741 -53199.6948 308.0858 -12041.4908 -81.2479 456171.9044 34.0072 36.2949 SMD 1110700 -14.6086 -9.07464 -5.34579 0 0 -133.127 PRESSURE: 1110700 -11380.4 213.112 133.981 213.112 -11333.8 3.61397 137.399 16.218 -13038.2 GPRESSURE: 1110700 855.557 108.044 133.09 31.9676 881.797 -0.481887 48.3142 277.093 -1111.04 PRESSAVG: 1110700 589.806 -16.0097 41.7267 -16.0097 876.486 -54.3211 44.2973 -44.3866 -1436.76 GPRESSAVG: 1110700 583.768 -29.9204 47.757 -6.12841 887.041 -54.9386 56.1146 -39.4154 -1436.19 ENERGY: 1110700 6388.5938 12192.8648 5033.7082 233.8931 -113604.9736 1416.5116 1.8798 0.0000 34904.4264 -53433.0959 305.8109 -88337.5223 -53255.0085 307.5171 -11917.4670 208.7713 456231.3789 9.8454 11.5400 SMD 1110800 -14.3514 -9.05883 -5.95128 0 -0 76.8729 PRESSURE: 1110800 -12042.1 99.7977 87.7173 99.7977 -11813.9 -38.634 89.0821 -25.4149 -12716 GPRESSURE: 1110800 248.045 169.045 44.3147 2.38021 748.796 -139.883 -122.698 -81.3098 -914.081 PRESSAVG: 1110800 500.649 -32.8938 -1.77328 -32.8938 792.601 25.3151 -0.308901 37.4568 -1301.56 GPRESSAVG: 1110800 499.8 -14.2687 -7.2176 -33.2013 794.545 26.4876 -6.97465 20.7259 -1299.2 ENERGY: 1110800 6433.3809 12174.3957 5005.6052 227.7231 -113384.8508 1195.4159 2.2341 0.0000 34926.8554 -53419.2405 306.0074 -88346.0959 -53239.8817 307.5762 -12190.6406 27.5868 456125.5677 -2.7688 -1.6194 SMD 1110900 -14.2776 -8.78271 -6.10079 0 -0 128.464 PRESSURE: 1110900 -12003.3 79.1402 227.972 79.1402 -12048.5 80.4739 230.127 93.6228 -13815.7 GPRESSURE: 1110900 314.904 -18.7297 222.417 16.2869 794.218 13.2285 159.392 130.314 -1649.81 PRESSAVG: 1110900 545.518 -13.8521 81.1558 -13.8521 736.552 -34.7018 82.7881 -20.4353 -1314.78 GPRESSAVG: 1110900 550.309 -21.6144 79.5257 -12.3544 733.626 -34.8849 89.6691 -12.7137 -1315.82 ENERGY: 1110900 6435.6985 12180.8313 5012.3326 228.1962 -113708.9411 1329.4004 2.2432 0.0000 35102.0311 -53418.2078 307.5422 -88520.2390 -53233.7534 307.1060 -12622.5214 -180.2306 456269.6648 -10.9026 -10.6293 SMD 1111000 -14.4945 -9.36645 -5.71178 0 0 -7.02421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1111000 -11787.7 131.012 25.103 131.012 -11954.4 -207.633 32.502 -188.075 -13508 GPRESSURE: 1111000 520.659 250.914 177.772 -105.556 512.753 -123.895 -54.8962 -231.322 -1173.83 PRESSAVG: 1111000 599.955 1.89295 158.407 1.89295 691.308 -78.5756 162.508 -62.9512 -1244.9 GPRESSAVG: 1111000 593.637 -5.51774 163.137 7.8279 692.437 -81.1452 157.606 -58.8966 -1242.86 TIMING: 1111000 CPU: 25361, 0.0228353/step Wall: 25361, 0.0228353/step, 31.0116 hours remaining, 176.097656 MB of memory 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 6363.8121 12328.3545 5067.3227 260.0956 -113672.1862 1227.8068 2.4239 0.0000 35066.5718 -53355.7987 307.2315 -88422.3705 -53162.1023 307.5871 -12416.6922 -46.8043 456744.7904 15.4544 14.4053 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 -14.7447 -9.41133 -5.27193 0 0 -160.175 PRESSURE: 1111100 -11958.1 -561.789 -41.4857 -561.789 -11944.3 -197.658 -31.6087 -184.365 -13357.3 GPRESSURE: 1111100 615.017 -256.747 184.233 -186.147 385.88 -166.692 111.989 -262.975 -1519.91 PRESSAVG: 1111100 578.266 -59.1078 47.9797 -59.1078 725.752 -10.4578 58.0588 8.38832 -1288.12 GPRESSAVG: 1111100 580.656 -65.2123 52.1798 -55.2199 716.416 -16.1606 57.7288 11.278 -1289.13 ENERGY: 1111100 6345.8138 12300.7175 5107.7895 260.1294 -113311.7921 1135.0330 2.0171 0.0000 34850.6078 -53309.6840 305.3394 -88160.2918 -53125.1100 307.8238 -12419.8938 -173.0030 456563.8557 5.2996 2.6461 SMD 1111200 -14.7544 -9.11528 -5.52336 0 0 -73.1751 PRESSURE: 1111200 -11420.2 -85.3754 463.567 -85.3754 -11036.3 139.127 462.53 142.576 -13156.1 GPRESSURE: 1111200 973.9 31.6509 314.196 -22.5069 1234.02 67.7225 289.939 30.0691 -1084.57 PRESSAVG: 1111200 615.359 43.6662 84.7245 43.6662 747.79 -42.1062 90.107 -34.1718 -1402.43 GPRESSAVG: 1111200 624.133 52.7077 80.5941 39.3399 743.347 -37.5232 94.5696 -37.3665 -1395.54 ENERGY: 1111200 6284.6646 12351.1290 5070.0291 244.4826 -113798.9995 1372.3323 1.7135 0.0000 35132.3510 -53342.2973 307.8078 -88474.6484 -53155.2030 307.3380 -11870.8579 374.4488 454673.5547 -13.0949 -9.3541 SMD 1111300 -14.7041 -9.13425 -5.93826 0 -0 70.6127 PRESSURE: 1111300 -10881.2 -121.916 -299.575 -121.916 -11763.2 271.492 -303.872 269.069 -13694.6 GPRESSURE: 1111300 842.362 -226.158 -69.9358 -97.9762 569.923 143.111 -259.293 37.845 -1429.05 PRESSAVG: 1111300 658.17 -46.7306 135.59 -46.7306 673.335 9.1503 132.613 7.45894 -1328.25 GPRESSAVG: 1111300 636.601 -39.4117 129.727 -57.1105 687.005 14.4351 131.673 -1.09784 -1330.7 ENERGY: 1111300 6310.5654 12194.1089 5004.4449 236.0335 -113262.0841 1125.2726 1.2851 0.0000 35068.4439 -53321.9298 307.2479 -88390.3737 -53135.8578 307.9533 -12112.9831 -5.5894 456660.7482 1.0864 -2.3634 SMD 1111400 -14.2581 -8.91068 -5.99043 0 -0 88.3874 PRESSURE: 1111400 -11878.8 -177.996 131.453 -177.996 -12277.5 117.33 129.162 131.995 -13777.7 GPRESSURE: 1111400 419.013 -130.632 349.552 -174.383 122.983 33.7919 212.861 -13.8744 -1692.33 PRESSAVG: 1111400 575.299 38.5058 -4.5229 38.5058 646.043 -14.4735 -9.35931 -8.60621 -1263.91 GPRESSAVG: 1111400 585.69 22.9397 -5.84158 46.0366 638.628 -14.7386 -1.94657 4.32183 -1273.69 ENERGY: 1111400 6218.9947 12289.6356 5094.4740 253.2169 -113286.6121 1041.8291 2.5665 0.0000 35071.6888 -53314.2066 307.2763 -88385.8953 -53128.5465 308.0754 -12644.6483 -383.4458 456364.3620 -14.1907 -16.4573 SMD 1111500 -14.1751 -8.69739 -5.64982 0 0 -30.2846 PRESSURE: 1111500 -11125.5 11.112 -182.897 11.112 -10923.7 -302.411 -185.007 -290.278 -12774.1 GPRESSURE: 1111500 1105.4 112.399 -19.3207 31.3964 1286.39 -297.539 77.1387 -379.329 -359.423 PRESSAVG: 1111500 510.053 -47.4874 81.8287 -47.4874 674.753 -23.2605 80.4766 -9.39338 -1252.32 GPRESSAVG: 1111500 509.604 -28.3332 87.9313 -55.6647 672.149 -23.5039 71.4117 -19.6171 -1244.71 ENERGY: 1111500 6311.2907 12195.6884 5036.4608 259.9248 -113681.6415 1395.1595 3.0900 0.0000 35154.7731 -53325.2541 308.0043 -88480.0272 -53143.5883 307.9146 -11607.7747 677.4543 454789.0638 -22.5035 -20.9854 SMD 1111600 -14.1315 -8.9799 -5.39743 0 0 -118.311 PRESSURE: 1111600 -11831.5 -147.221 -181.458 -147.221 -11174.7 98.8896 -178.394 97.1806 -13228 GPRESSURE: 1111600 440.581 -245.019 17.2838 -200.027 913.828 85.2934 -18.6808 -44.2712 -1220.21 PRESSAVG: 1111600 514.46 -93.9133 -11.2311 -93.9133 768.194 17.324 -9.13631 22.4003 -1343.01 GPRESSAVG: 1111600 512.691 -90.826 -12.5351 -85.2583 766.995 22.1853 -4.28327 16.5067 -1350.37 ENERGY: 1111600 6329.3245 12277.5421 5075.8572 242.5924 -113597.3767 1343.5666 2.4590 0.0000 35058.3087 -53267.7262 307.1591 -88326.0349 -53084.6285 308.2631 -12078.0828 44.7334 455350.8285 -20.1191 -23.5626 SMD 1111700 -14.4102 -9.06675 -5.40584 0 0 -115.74 PRESSURE: 1111700 -10932.3 260.138 58.4688 260.138 -11753.3 82.1803 63.9455 79.1753 -13475.5 GPRESSURE: 1111700 864.421 95.6895 159.914 37.6329 517.887 63.6555 141.979 140.91 -1218.87 PRESSAVG: 1111700 550.624 -53.7157 26.7827 -53.7157 725.542 14.1431 32.7841 11.6976 -1228.61 GPRESSAVG: 1111700 553.899 -58.9956 18.6128 -62.9661 729.33 -3.14027 29.1885 18.9011 -1226.01 ENERGY: 1111700 6311.8818 12106.8989 5049.4253 228.6253 -113409.6243 1259.1810 1.1488 0.0000 35194.5681 -53257.8950 308.3529 -88452.4632 -53071.8774 308.4178 -12053.6733 54.4801 456614.7507 15.8524 19.0716 SMD 1111800 -14.434 -9.11932 -5.53966 0 0 -69.5967 PRESSURE: 1111800 -11403.5 -239.85 -155.785 -239.85 -11137.5 154.329 -154.223 155.379 -13630.3 GPRESSURE: 1111800 802.039 -185.804 -196.566 1.05953 908.088 193.602 -45.9291 91.6595 -1554.05 PRESSAVG: 1111800 593.832 35.3969 23.7955 35.3969 738.168 1.01768 26.1249 -1.08349 -1381.42 GPRESSAVG: 1111800 598.476 28.5421 28.0134 46.8126 741.865 4.0631 23.0471 -0.788048 -1377.04 ENERGY: 1111800 6318.5042 12183.0855 5029.2480 248.7988 -113465.0484 1218.1943 0.9277 0.0000 35193.1632 -53273.1267 308.3406 -88466.2899 -53087.1303 307.8899 -12057.0907 52.0255 456167.2174 -16.4731 -12.2336 SMD 1111900 -14.2088 -8.95093 -5.68435 0 0 -19.6811 PRESSURE: 1111900 -11858.8 261.371 134.383 261.371 -11406.2 87.9247 135.841 94.5055 -13470.6 GPRESSURE: 1111900 388.147 488.839 158.728 242.02 919.082 1.97042 54.8595 -23.232 -1372.04 PRESSAVG: 1111900 546.045 -47.2033 7.81033 -47.2033 760.604 18.8909 11.9688 20.5657 -1300.5 GPRESSAVG: 1111900 542.128 -41.7695 11.2617 -53.2967 762.93 23.4936 21.7188 14.7565 -1302.81 ENERGY: 1111900 6364.2061 12118.4106 5022.5538 233.6973 -113401.2195 1321.9288 1.2172 0.0000 35073.3724 -53265.8333 307.2911 -88339.2057 -53086.7311 307.5390 -12245.1835 -21.6047 455988.2667 2.0507 0.7501 SMD 1112000 -14.7038 -8.9672 -5.74611 0 -0 1.42851 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1112000 -11533.4 640.074 395.378 640.074 -12138.1 13.9248 401.43 19.8074 -14133.2 GPRESSURE: 1112000 533.269 199.966 238.792 230.347 145.391 -60.5392 377.864 -87.6049 -1836.9 PRESSAVG: 1112000 670.5 35.5606 50.8005 35.5606 785.243 23.3212 53.8397 27.9879 -1419.88 GPRESSAVG: 1112000 673.519 24.8652 46.4725 39.0879 775.569 22.96 51.9845 34.2966 -1415.66 TIMING: 1112000 CPU: 25383.9, 0.0228316/step Wall: 25383.9, 0.0228316/step, 31.0003 hours remaining, 176.097656 MB of memory 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 6315.4649 12107.9813 5023.2348 237.7802 -113284.0430 1141.5982 1.0168 0.0000 35142.1854 -53314.7814 307.8940 -88456.9668 -53131.7653 307.7554 -12601.5663 -386.0801 457176.9583 11.9559 11.1435 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 -14.9986 -9.23532 -5.54315 0 0 -69.4255 PRESSURE: 1112100 -11949.8 158.318 58.6812 158.318 -11599.1 52.0346 65.6169 56.2332 -13458.1 GPRESSURE: 1112100 169.893 -22.935 206.281 83.101 750.97 249.44 130.224 57.6249 -1320.42 PRESSAVG: 1112100 559.502 92.3533 108.725 92.3533 742.084 -20.839 115.347 -15.5251 -1391.64 GPRESSAVG: 1112100 556.516 95.6805 111.48 84.2952 753.513 -13.661 112.415 -18.5713 -1398.5 ENERGY: 1112100 6300.2900 12129.3193 5075.8115 260.2119 -113254.5299 1268.1823 0.9283 0.0000 34940.5108 -53279.2757 306.1270 -88219.7866 -53094.0720 307.4039 -12335.6572 -133.1865 457234.9867 -30.0175 -29.4898 SMD 1112200 -14.7751 -9.54304 -5.47183 0 0 -94.5506 PRESSURE: 1112200 -11356.5 -238.033 241.873 -238.033 -11626.1 -242.045 240.878 -238.086 -12736.5 GPRESSURE: 1112200 742.341 -211.241 124.661 -121.894 864.505 -102.32 238.255 8.31713 -693.202 PRESSAVG: 1112200 622.579 56.3383 80.6302 56.3383 746.868 -23.3571 83.9309 -17.3717 -1359.78 GPRESSAVG: 1112200 619.44 65.0172 87.7063 59.8914 742.422 -34.0943 78.276 -11.1773 -1365.78 ENERGY: 1112200 6267.0772 12113.1138 5000.1368 243.9897 -113668.4639 1583.5383 2.1588 0.0000 35171.6928 -53286.7565 308.1525 -88458.4493 -53100.9512 308.2718 -11906.3633 304.5481 456392.7844 3.2216 -1.3066 LDB: ============= START OF LOAD BALANCING ============== 25397.1 LDB: ============== END OF LOAD BALANCING =============== 25397.1 SMD 1112300 -14.9376 -9.52913 -5.62115 0 0 -43.0245 PRESSURE: 1112300 -11290.3 -143.093 21.6987 -143.093 -11786.4 114.543 21.7458 118.18 -13379.9 GPRESSURE: 1112300 663.396 -183.503 -43.3246 -177.162 686.292 -16.4544 45.6879 -119.358 -1382.49 PRESSAVG: 1112300 544.546 -75.0156 154.069 -75.0156 667.738 -45.7397 155.583 -41.7514 -1139.84 GPRESSAVG: 1112300 548.622 -82.8721 145.885 -70.2421 673.748 -36.6961 168.377 -44.1163 -1137.13 ENERGY: 1112300 6255.5588 12007.1258 5035.4428 244.1891 -113549.5757 1303.6499 1.4593 0.0000 35375.6559 -53326.4942 309.9395 -88702.1500 -53137.2127 308.3824 -12152.2083 -10.9341 456249.0560 24.1477 28.4128 LDB: ============= START OF LOAD BALANCING ============== 25399.4 LDB: TIME 25399.4 LOAD: AVG 1.56668 MAX 1.61122 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28856 LDB: TIME 25399.4 LOAD: AVG 1.56668 MAX 1.61122 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28856 LDB: ============== END OF LOAD BALANCING =============== 25399.4 SMD 1112400 -14.704 -9.68221 -5.79748 0 -0 17.8834 PRESSURE: 1112400 -10979 -23.8059 -97.5018 -23.8059 -11182.5 24.119 -95.6341 43.9653 -13148.2 GPRESSURE: 1112400 1142.25 -15.2043 204.156 164.403 905.328 -118.188 142.922 26.9061 -940.489 PRESSAVG: 1112400 584.16 49.4115 233.058 49.4115 670.966 70.6056 233.636 80.7974 -1212.48 GPRESSAVG: 1112400 586.557 52.3165 233.282 42.5778 653.521 62.2769 224.869 78.4294 -1198.59 ENERGY: 1112400 6269.2556 12186.3635 5053.4605 248.7778 -113607.8177 1434.1612 2.5158 0.0000 35031.5924 -53381.6909 306.9250 -88413.2833 -53198.7929 307.6874 -11769.8978 369.0303 455771.6180 14.2161 13.8288 SMD 1112500 -14.7123 -9.42202 -6.01587 0 -0 93.4028 PRESSURE: 1112500 -11265.7 -47.0235 265.156 -47.0235 -11983 -53.1933 269.407 -37.2882 -13676.5 GPRESSURE: 1112500 981.508 54.2173 425.224 97.0704 519.418 -31.1161 296.262 -57.1981 -1268.8 PRESSAVG: 1112500 698.508 36.9849 178.27 36.9849 558.662 -55.8738 181.822 -37.4946 -1246.51 GPRESSAVG: 1112500 704.698 23.6697 178.195 39.9247 566.19 -46.5029 173.295 -41.5718 -1258.47 ENERGY: 1112500 6203.6687 12220.7097 4993.9601 232.7315 -113216.1241 1318.2192 3.7177 0.0000 34836.2637 -53406.8535 305.2137 -88243.1172 -53220.9227 307.8849 -12308.4401 77.3762 457100.9460 3.5537 4.1409 SMD 1112600 -14.917 -9.06861 -6.06974 0 -0 111.769 PRESSURE: 1112600 -11613.2 -262.061 9.35311 -262.061 -11634.3 202.536 17.3925 214.005 -13898.8 GPRESSURE: 1112600 472.152 -95.7949 134.552 -249.096 769.665 51.5749 130.999 -39.4872 -1452.12 PRESSAVG: 1112600 767.216 -20.2318 100.198 -20.2318 675.154 -32.452 109.998 -19.0185 -1404.04 GPRESSAVG: 1112600 751.173 -18.7688 108.626 -23.8996 681.952 -45.3491 110.616 -10.7025 -1400.48 ENERGY: 1112600 6343.0387 12064.6992 4991.3926 236.9540 -113253.3285 1154.6397 2.8310 0.0000 35014.9995 -53444.7738 306.7796 -88459.7732 -53264.0728 306.5723 -12382.1018 -70.1014 456582.9351 12.7753 10.8816 SMD 1112700 -14.6064 -9.55931 -5.75427 0 -0 1.83219 PRESSURE: 1112700 -11318.6 192.069 24.8878 192.069 -11582.8 250.798 36.8993 268.712 -13597.6 GPRESSURE: 1112700 760.903 131.924 -72.004 75.9399 550.166 162.922 -158.968 164.656 -1636.37 PRESSAVG: 1112700 747.407 -72.9783 119.309 -72.9783 688.223 -120.232 127.346 -104.815 -1364.56 GPRESSAVG: 1112700 750.037 -60.287 114.673 -78.0947 675.929 -109.613 124.095 -104.246 -1365.62 ENERGY: 1112700 6314.9320 12211.6317 4985.6187 225.4477 -113149.8100 1174.6831 3.0258 0.0000 34864.2969 -53370.1740 305.4593 -88234.4709 -53184.8386 307.9211 -12166.3230 -108.4352 457163.5881 23.6911 20.1152 SMD 1112800 -14.8755 -9.89646 -5.20186 0 0 -190.42 PRESSURE: 1112800 -11511.1 -17.8209 101.925 -17.8209 -11762.6 -403.502 115.321 -396.411 -13747.7 GPRESSURE: 1112800 457.892 -120.518 96.2814 -50.2625 398.234 -64.2823 93.1289 -130.096 -1883.79 PRESSAVG: 1112800 579.712 -49.8578 116.828 -49.8578 726.802 -113.978 129.158 -103.778 -1335.06 GPRESSAVG: 1112800 588.824 -45.9186 112.067 -38.486 733.124 -110.482 127.81 -98.6381 -1337.1 ENERGY: 1112800 6369.4549 12100.9679 4984.8395 228.3503 -113208.1906 999.2372 2.2673 0.0000 35122.2409 -53400.8326 307.7192 -88523.0734 -53216.4915 307.0909 -12340.4809 -342.5551 457073.5811 -9.5163 -5.0496 SMD 1112900 -14.9948 -10.1283 -5.3213 0 0 -149.275 PRESSURE: 1112900 -11485.9 -330.092 169.711 -330.092 -11480.6 -115.313 181.806 -103.247 -13033.4 GPRESSURE: 1112900 681.204 -333.182 89.1049 -318.497 720.12 -50.0061 81.7035 -40.7126 -1113.16 PRESSAVG: 1112900 651.595 -126.034 92.7151 -126.034 652.372 -68.5589 104.334 -58.1429 -1254.48 GPRESSAVG: 1112900 650.994 -130.201 93.6403 -131.735 653.347 -74.2465 115.619 -59.8252 -1258.18 ENERGY: 1112900 6266.6240 11973.0678 5020.1006 246.6721 -113103.6324 1093.3082 1.7278 0.0000 35076.8407 -53425.2913 307.3215 -88502.1320 -53237.3635 307.0235 -11999.9728 96.0554 456493.5196 16.4964 15.3859 SMD 1113000 -14.6812 -9.92571 -5.53931 0 0 -73.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1113000 -12052.2 81.7923 95.1303 81.7923 -11383.7 149.064 108.953 163.083 -13477.9 GPRESSURE: 1113000 289.838 305.921 56.6554 184.23 623.876 207.167 49.7207 146.421 -1697.88 PRESSAVG: 1113000 570.054 28.315 60.755 28.315 682.18 -57.0855 73.4273 -44.7252 -1311.98 GPRESSAVG: 1113000 562.542 23.7932 66.7755 41.0545 681.733 -61.8656 68.8192 -45.1881 -1301.72 TIMING: 1113000 CPU: 25406.7, 0.0228713/step Wall: 25406.7, 0.0228713/step, 31.0478 hours remaining, 176.097656 MB of memory 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 6371.0721 12187.5305 5025.2457 251.0214 -113078.7188 1020.6713 2.7636 0.0000 34821.0078 -53399.4064 305.0800 -88220.4142 -53220.2513 306.9252 -12304.6164 -261.3887 457210.6083 -19.9159 -19.1471 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 -14.4774 -8.95196 -5.86947 0 -0 40.4626 PRESSURE: 1113100 -11135.3 -269.926 -18.243 -269.926 -11137.7 -21.4361 -11.1741 -16.5109 -13257.8 GPRESSURE: 1113100 1133.33 67.0363 120.887 -141.972 643.311 -111.805 102.764 -264.262 -1141.96 PRESSAVG: 1113100 494.189 2.78808 -4.59372 2.78808 759.816 -99.6647 5.52428 -87.8919 -1184.16 GPRESSAVG: 1113100 504.148 5.0247 -14.1046 -11.1949 757.645 -93.2124 9.6451 -98.6543 -1186.61 ENERGY: 1113100 6302.6028 12071.0165 4987.7924 234.4810 -113340.4433 1205.0012 3.5758 0.0000 35197.4024 -53338.5713 308.3777 -88535.9737 -53156.7128 307.3053 -11843.5910 211.5612 456826.1648 23.2805 25.0618 SMD 1113200 -14.3345 -9.23715 -5.93865 0 -0 64.1456 PRESSURE: 1113200 -11297.8 -327.857 61.9803 -327.857 -11472.9 83.7852 65.283 89.1376 -12620 GPRESSURE: 1113200 959.087 -383.296 72.5619 -198.06 683.357 94.2391 227.309 -29.536 -596.423 PRESSAVG: 1113200 549.58 -24.2995 136.538 -24.2995 600.675 3.02582 140.535 5.59874 -1155.74 GPRESSAVG: 1113200 545.792 -23.9332 141.738 -17.9878 603.167 1.879 139.267 12.1258 -1151.87 ENERGY: 1113200 6304.6120 12099.2036 4970.2454 254.7476 -113441.3919 1270.1090 3.5723 0.0000 35208.8252 -53330.0768 308.4778 -88538.9020 -53144.6322 308.0373 -11796.8826 348.6738 456452.7881 -1.8293 -0.9691 SMD 1113300 -14.4674 -9.61643 -5.57274 0 0 -63.3164 PRESSURE: 1113300 -11481.3 184.477 -100.539 184.477 -11960 -98.656 -102.478 -90.9216 -13202 GPRESSURE: 1113300 719.308 32.0183 -31.8316 1.8865 541.695 -47.0798 84.2936 37.6825 -1137.97 PRESSAVG: 1113300 540.068 -7.97353 120.825 -7.97353 609.037 -99.5518 121.754 -94.3708 -1115.06 GPRESSAVG: 1113300 532.554 -5.27527 115.494 -11.1402 615.172 -92.5724 131.332 -112.235 -1117.06 ENERGY: 1113300 6381.8854 12075.0108 5017.6248 235.6897 -113354.5621 1205.8535 0.9818 0.0000 35201.6007 -53235.9153 308.4145 -88437.5160 -53052.9358 308.2108 -12214.4153 41.0100 456326.5105 11.3495 10.2227 SMD 1113400 -14.7239 -9.48159 -5.44818 0 0 -106.935 PRESSURE: 1113400 -11247.1 -129.09 160.198 -129.09 -11346.9 -527.348 164.287 -525.571 -12836 GPRESSURE: 1113400 929.306 -57.336 282.398 -186.964 622.19 -330.821 132.23 -388.026 -905.988 PRESSAVG: 1113400 693.337 -61.2639 96.8776 -61.2639 636.642 -173.309 100.311 -168.085 -1310.04 GPRESSAVG: 1113400 698.501 -66.6229 100.699 -61.4195 625.758 -179.916 82.5459 -155.01 -1309.47 ENERGY: 1113400 6294.4828 12147.7397 5019.7803 235.0371 -113568.2947 1305.0082 0.4900 0.0000 35158.6464 -53407.1103 308.0382 -88565.7566 -53216.9070 307.6225 -11809.9964 215.1692 455870.8748 6.6465 4.9308 SMD 1113500 -14.8872 -9.46828 -5.14876 0 0 -211.3 PRESSURE: 1113500 -11643.8 -138.967 380.814 -138.967 -12016.1 -199.859 396.266 -190.888 -13058.5 GPRESSURE: 1113500 803.443 -0.653115 270.081 -66.7793 452.683 -93.4757 330.714 -246.994 -1134.8 PRESSAVG: 1113500 625.928 -33.2589 141.261 -33.2589 575.754 -156.447 151.267 -152.484 -1148.79 GPRESSAVG: 1113500 626.088 -17.7394 139.22 -37.4906 577.19 -153.395 161.512 -154.624 -1144.68 ENERGY: 1113500 6343.0341 12011.9960 5058.4008 257.2395 -113310.2131 1269.6381 1.3662 0.0000 34937.8631 -53430.6753 306.1038 -88368.5384 -53246.9609 306.3714 -12239.4701 40.4417 456725.8651 17.6296 19.5339 SMD 1113600 -14.7683 -9.60345 -4.94323 0 0 -283.049 PRESSURE: 1113600 -11487.6 -5.67491 201.358 -5.67491 -11440.3 144.876 220.535 152.073 -13032.6 GPRESSURE: 1113600 742.494 38.4023 86.5578 -93.0229 659.607 88.3392 12.602 -10.7711 -1233.07 PRESSAVG: 1113600 509.73 -63.0421 162.607 -63.0421 608.52 -126.362 179.587 -120.3 -1193.76 GPRESSAVG: 1113600 514.715 -70.7755 167.006 -56.4781 615.258 -127.236 176.487 -112.547 -1200.98 ENERGY: 1113600 6319.5811 12221.5803 5001.3438 240.6143 -113324.4801 1175.3596 2.0728 0.0000 34926.1022 -53437.8260 306.0008 -88363.9282 -53257.2919 306.9794 -11986.8103 56.3436 457244.0644 -25.1691 -23.6691 SMD 1113700 -14.8242 -9.5109 -5.21925 0 0 -187.506 PRESSURE: 1113700 -11926.6 -131.915 163.297 -131.915 -11280.1 -268.256 178.426 -259.694 -13261.2 GPRESSURE: 1113700 419.918 -316.349 218.274 -148.671 763.584 -198.893 176.762 -213.778 -1138.34 PRESSAVG: 1113700 586.098 -18.7799 96.8004 -18.7799 624.269 -82.5011 112.14 -75.2775 -1224.39 GPRESSAVG: 1113700 582.002 -29.4929 98.8047 -15.5346 620.214 -81.6537 121.973 -82.4569 -1221.91 ENERGY: 1113700 6435.4852 12208.7319 4953.0430 253.1402 -113599.1291 1413.0400 2.3738 0.0000 34956.4196 -53376.8954 306.2664 -88333.3150 -53192.4055 307.0784 -12155.9744 15.0553 456482.4324 -4.6729 -6.5653 SMD 1113800 -14.8549 -9.64306 -5.58515 0 0 -60.7422 PRESSURE: 1113800 -12197 -49.2838 328.529 -49.2838 -11222.7 -289.888 346.966 -274.431 -13797.2 GPRESSURE: 1113800 123.022 -178.014 363.489 -108.678 745.292 -79.2392 205.791 -136.609 -1584.25 PRESSAVG: 1113800 537.347 -70.7686 146.888 -70.7686 675.635 -165.825 163.09 -152.829 -1234.54 GPRESSAVG: 1113800 543.444 -65.7443 147.261 -71.4744 668.208 -167.906 153.811 -148.027 -1229.03 ENERGY: 1113800 6474.2904 12134.0595 4991.6938 244.9260 -113281.9151 1174.7483 3.1032 0.0000 34978.5878 -53280.5059 306.4606 -88259.0937 -53106.6044 307.4971 -12405.6259 -238.6459 458332.6972 -7.1851 -5.7942 SMD 1113900 -14.5624 -9.48228 -5.78571 0 -0 8.58286 PRESSURE: 1113900 -11325.9 -106.598 0.245531 -106.598 -11011.9 -335.229 17.8583 -328.824 -13417.3 GPRESSURE: 1113900 670.306 -47.3467 108.643 -86.5006 1060.66 -68.6605 -95.8889 -289.965 -1417.75 PRESSAVG: 1113900 625.483 -25.4598 23.0433 -25.4598 617.826 -150.966 40.3016 -138.024 -1208.69 GPRESSAVG: 1113900 614.444 -22.3921 25.3457 -25.0354 621.629 -150.08 31.5361 -134.682 -1203.77 ENERGY: 1113900 6361.1560 12213.3789 5046.3346 251.3231 -113658.8407 1495.1561 4.5818 0.0000 35061.3666 -53225.5436 307.1859 -88286.9102 -53040.9812 308.5751 -11918.3717 104.4058 457069.8766 11.5405 10.7679 SMD 1114000 -14.049 -8.92457 -6.14816 0 -0 134.148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1114000 -11262.5 -93.5995 90.9121 -93.5995 -11066.5 -227.988 99.4447 -211.229 -12914.1 GPRESSURE: 1114000 674.544 257.059 -114.799 194.099 798.854 -108.33 47.2015 -254.587 -748.458 PRESSAVG: 1114000 560.564 -33.716 -22.9167 -33.716 711.663 -174.173 -12.5646 -162.506 -1290.97 GPRESSAVG: 1114000 563.941 -19.7138 -32.9864 -42.0822 713.208 -178.059 3.1333 -176.674 -1299.09 TIMING: 1114000 CPU: 25429.5, 0.0227353/step Wall: 25429.5, 0.0227353/step, 30.8569 hours remaining, 176.097656 MB of memory 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 6327.5262 12216.2639 5022.5098 238.8296 -113364.7477 1318.7477 4.4253 0.0000 35081.3970 -53155.0483 307.3614 -88236.4453 -52971.0209 308.7386 -11747.6911 241.6471 457451.7105 -6.2467 -7.3138 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 -13.969 -9.13905 -6.1746 0 -0 142.987 PRESSURE: 1114100 -11555.3 -115.427 -266.379 -115.427 -11657.2 -188.654 -258.2 -165.511 -12918.1 GPRESSURE: 1114100 670.923 -1.89974 -0.806781 108.606 466.888 -187.752 -152.923 -208.097 -835.777 PRESSAVG: 1114100 651.936 27.2535 105.235 27.2535 609.226 -116.409 112.073 -92.6417 -1349.38 GPRESSAVG: 1114100 664.05 5.45096 115.948 35.4473 614.612 -112.857 104.175 -92.8189 -1346.95 ENERGY: 1114100 6371.9698 12199.0059 5023.0364 261.5367 -113613.9379 1365.9544 4.3185 0.0000 35122.4908 -53265.6253 307.7214 -88388.1162 -53082.0240 307.7986 -12043.5223 100.6780 457154.8842 -29.4067 -22.7640 SMD 1114200 -13.5617 -9.12084 -5.44536 0 0 -110.693 PRESSURE: 1114200 -11415.4 391.338 91.4469 391.338 -11681.5 92.6625 107.717 113.249 -13848 GPRESSURE: 1114200 677.001 279.316 157.97 202.936 672.9 20.5375 304.816 -70.7777 -1720.12 PRESSAVG: 1114200 732.006 87.3223 139.789 87.3223 582.111 -47.1985 153.78 -26.3244 -1242.88 GPRESSAVG: 1114200 722.452 103.861 131.018 70.3664 583.4 -50.2797 149.491 -17.4273 -1243.59 ENERGY: 1114200 6420.2123 12241.3681 5036.5197 253.1844 -113340.6152 1133.5121 4.0925 0.0000 34951.1235 -53300.6025 306.2200 -88251.7260 -53124.1638 308.2692 -12314.9776 -123.4058 456306.8857 23.7444 20.7554 SMD 1114300 -13.5732 -9.25678 -5.33837 0 0 -148.208 PRESSURE: 1114300 -11737 234.096 285.543 234.096 -11494.2 -6.69216 308.556 -1.88665 -13906.1 GPRESSURE: 1114300 888.304 199.348 196.215 114.444 687.645 -86.5997 84.1266 5.48936 -1517.8 PRESSAVG: 1114300 622.889 22.655 16.8577 22.655 678.236 -107.792 37.3124 -94.037 -1244.48 GPRESSAVG: 1114300 630.006 12.5358 12.7213 30.7396 676.012 -108.05 45.4649 -97.1031 -1248.31 ENERGY: 1114300 6330.0705 12278.1097 5042.3343 241.3444 -113348.0619 1132.7305 4.1344 0.0000 34976.7185 -53342.6196 306.4443 -88319.3381 -53150.1510 307.6145 -12379.1184 19.3835 456604.6291 18.8822 19.2364 SMD 1114400 -14.0596 -8.66008 -5.53763 0 0 -79.3348 PRESSURE: 1114400 -11809.4 188.269 39.2093 188.269 -11423.6 96.8484 60.8205 99.7643 -13358.4 GPRESSURE: 1114400 472.523 302.901 73.7664 161.562 683.903 -3.29596 -88.4464 1.68963 -1481.44 PRESSAVG: 1114400 572.669 45.786 81.6503 45.786 704.031 76.0926 104.405 82.2328 -1315.36 GPRESSAVG: 1114400 569.96 39.09 91.2038 47.9358 700.764 71.0055 108.051 82.763 -1310.65 ENERGY: 1114400 6294.0769 12122.6906 5073.2926 254.0382 -113475.1664 1200.8795 3.8182 0.0000 35227.1019 -53299.2685 308.6380 -88526.3704 -53123.1354 308.2781 -12197.1303 -108.3398 455737.5236 -12.8856 -13.3071 SMD 1114500 -14.4852 -9.20671 -5.88905 0 -0 42.398 PRESSURE: 1114500 -11664.5 -104.468 236.855 -104.468 -11139.5 -174.224 258.232 -170.69 -13423.7 GPRESSURE: 1114500 630.308 -86.5815 55.1174 9.05396 861.823 53.1348 -50.3656 -14.5381 -1316.72 PRESSAVG: 1114500 557.957 -34.0368 106.377 -34.0368 676.433 28.8741 128.435 28.6949 -1149.25 GPRESSAVG: 1114500 547.978 -19.9369 97.4048 -40.4719 674.328 28.0072 126.513 33.1939 -1155.26 ENERGY: 1114500 6307.0119 12189.4446 5039.1215 239.5832 -113449.2682 1211.9077 6.0484 0.0000 35133.0342 -53323.1166 307.8138 -88456.1508 -53140.2961 308.1856 -12075.9053 58.4691 454884.4257 28.3795 22.3476 SMD 1114600 -15.0255 -10.0765 -5.67409 0 0 -32.6224 PRESSURE: 1114600 -11342.7 -43.4284 -52.1123 -43.4284 -11434.6 324.097 -26.4652 329.645 -13450.9 GPRESSURE: 1114600 1023.68 146.196 30.5599 -9.77697 1000.58 321.271 -29.9164 58.7664 -1090.26 PRESSAVG: 1114600 585.217 -69.1276 81.0683 -69.1276 677.739 3.34548 105.748 4.90464 -1386.33 GPRESSAVG: 1114600 601.84 -73.9859 87.0156 -63.351 682.655 4.58027 100.079 1.18177 -1384.44 ENERGY: 1114600 6358.4524 12157.8242 5063.0389 239.4638 -113623.2939 1383.8259 5.4975 0.0000 35110.7418 -53304.4494 307.6185 -88415.1912 -53120.9673 307.6104 -12076.0873 311.3362 454852.1548 -41.1234 -33.3159 SMD 1114700 -15.5329 -10.2636 -5.75725 0 0 -4.0815 PRESSURE: 1114700 -11250.7 209.722 -171.808 209.722 -11913.2 31.6814 -153.42 32.8811 -14004.6 GPRESSURE: 1114700 805.117 101.065 -63.0787 157.659 602.787 117.74 -185.292 -129.868 -1786.9 PRESSAVG: 1114700 784.824 -58.6689 -8.86791 -58.6689 734.163 56.2517 12.5911 61.2564 -1307.91 GPRESSAVG: 1114700 782.402 -50.9739 -8.95704 -61.5602 735.133 51.0222 16.704 60.6456 -1307.73 ENERGY: 1114700 6348.4460 12276.0823 5072.3530 233.9252 -113655.1545 1327.1217 3.9458 0.0000 35071.1319 -53322.1486 307.2714 -88393.2805 -53132.8934 307.9971 -12389.5189 -126.3310 454999.2963 70.3603 69.9341 SMD 1114800 -15.5975 -10.4435 -6.04122 0 -0 94.2193 PRESSURE: 1114800 -10907 -31.9128 32.9992 -31.9128 -11742.3 -322.035 44.1138 -317.194 -13544.1 GPRESSURE: 1114800 1250.93 -38.9448 23.5275 -146.221 764.871 -295.637 167.032 -84.9936 -1141.57 PRESSAVG: 1114800 727.096 -57.8898 145.449 -57.8898 716.789 84.2129 160.563 88.4096 -1436.88 GPRESSAVG: 1114800 713.617 -66.0508 152.487 -51.2527 710.832 79.3986 149.322 96.7288 -1438.87 ENERGY: 1114800 6300.5263 12212.7852 5043.5868 242.4883 -113386.4223 1134.9088 3.8596 0.0000 35116.4405 -53331.8268 307.6684 -88448.2673 -53148.2764 308.4251 -12064.4463 291.4112 455355.6579 2.3355 -4.8079 SMD 1114900 -15.3992 -9.55978 -5.776 0 -0 1.73593 PRESSURE: 1114900 -11222.4 -56.416 174.105 -56.416 -11001.4 233.312 188.565 230.428 -13375.3 GPRESSURE: 1114900 951.816 -99.9161 139.898 -78.1836 1269.26 230.69 301.089 270.802 -1302.44 PRESSAVG: 1114900 734.913 -152.16 57.733 -152.16 681.195 13.3142 70.9036 14.4546 -1405.78 GPRESSAVG: 1114900 737.47 -148.965 48.9608 -136.893 682.887 19.5103 87.8915 9.4208 -1399.68 ENERGY: 1114900 6362.8988 12151.3471 5087.1070 257.7814 -113558.6265 1371.0999 2.9658 0.0000 34962.5171 -53362.9094 306.3198 -88325.4266 -53178.3119 308.0914 -11866.3603 306.2129 454554.4204 3.4413 6.8937 SMD 1115000 -14.2799 -8.85977 -5.86016 0 -0 30.6274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1115000 -11596 109.945 139.358 109.945 -11962.8 -114.511 151.274 -113.555 -13552.8 GPRESSURE: 1115000 419.229 -84.9288 213.181 47.1868 324.62 42.0831 242.944 135.178 -1718.33 PRESSAVG: 1115000 649.105 -36.3383 94.9703 -36.3383 735.721 58.3294 108.577 57.6107 -1392.68 GPRESSAVG: 1115000 654.199 -35.4818 96.9067 -54.1135 729.948 67.4904 106.518 54.2657 -1399.25 TIMING: 1115000 CPU: 25452.2, 0.0227295/step Wall: 25452.2, 0.0227294/step, 30.8426 hours remaining, 176.097656 MB of memory 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 6351.9487 12234.3453 5061.6836 247.4276 -113581.0159 1188.1678 1.3916 0.0000 35186.0403 -53310.0110 308.2782 -88496.0513 -53127.0109 307.9894 -12370.5228 -324.8259 455158.3724 -2.6176 -5.0355 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 -14.0942 -8.5938 -6.20575 0 -0 150.334 PRESSURE: 1115100 -11777 219.376 -93.1764 219.376 -11682.4 26.0745 -76.471 26.4198 -13148.9 GPRESSURE: 1115100 590.109 32.3593 120.224 -32.6828 788.91 92.5395 109.755 -76.9903 -705.004 PRESSAVG: 1115100 697.022 -47.0284 150.742 -47.0284 719.561 4.99765 165.301 8.37686 -1379.58 GPRESSAVG: 1115100 692.263 -59.8752 143.005 -46.8327 724.956 -1.34448 164.379 1.16986 -1375.37 ENERGY: 1115100 6366.4633 12140.6881 5060.1607 256.2887 -113725.7396 1407.1192 2.1131 0.0000 35148.3640 -53344.5424 307.9481 -88492.9064 -53168.5867 308.5698 -12202.7425 224.6717 454180.9098 12.3335 13.9493 SMD 1115200 -14.6359 -9.08093 -5.95185 0 -0 61.7854 PRESSURE: 1115200 -11233.3 -166.886 49.9157 -166.886 -11400.4 -219.245 69.7732 -217.58 -13537.6 GPRESSURE: 1115200 833.639 -182.117 124.751 -105.527 633.38 -354.039 79.3984 -141.254 -1055.39 PRESSAVG: 1115200 628.59 -113.72 73.7292 -113.72 758.93 -28.2884 92.1439 -27.8679 -1346.62 GPRESSAVG: 1115200 625.042 -105.387 75.3773 -118.535 762.236 -36.7136 84.3567 -23.609 -1341.31 ENERGY: 1115200 6332.8770 12165.9164 5095.6817 252.2640 -113390.2338 1305.4770 2.1335 0.0000 34931.2046 -53304.6797 306.0455 -88235.8843 -53123.2950 308.3832 -12057.0803 137.2084 455187.8644 13.6341 15.3241 SMD 1115300 -14.6524 -9.24287 -5.46229 0 0 -108.634 PRESSURE: 1115300 -11095.6 -178.529 127.673 -178.529 -11141.4 -275.225 147.76 -276.523 -13275.6 GPRESSURE: 1115300 1071.4 -123.559 234.326 5.56085 1000.57 -396.187 270.332 -229.901 -957.41 PRESSAVG: 1115300 703.941 -116.335 152.509 -116.335 752.58 -87.2513 173.49 -85.9113 -1515.55 GPRESSAVG: 1115300 713.476 -97.9477 158.018 -108.842 739.825 -72.6727 174.655 -85.9837 -1516.2 ENERGY: 1115300 6282.4019 12198.4984 5050.3340 241.3856 -113705.2144 1547.0172 2.4244 0.0000 35035.8809 -53347.2719 306.9626 -88383.1527 -53167.0364 306.8791 -11837.5327 371.5218 455213.2712 -19.6773 -20.9671 SMD 1115400 -14.7204 -9.18219 -5.26227 0 0 -178.467 PRESSURE: 1115400 -12297.4 29.6489 96.2272 29.6489 -11965.7 354.039 118.317 354.556 -13970.8 GPRESSURE: 1115400 83.8629 -81.7889 151.729 -89.2718 412.978 91.5285 48.8617 180.077 -1753.24 PRESSAVG: 1115400 663.775 -15.1214 112.012 -15.1214 741.832 27.1969 133.022 27.3498 -1421.26 GPRESSAVG: 1115400 668.893 -33.5295 108.924 -16.6181 748.828 31.1697 127.895 28.8252 -1424.97 ENERGY: 1115400 6427.4061 12118.1468 5032.7032 239.7846 -113450.0264 1158.4320 2.4333 0.0000 35104.5351 -53366.5854 307.5641 -88471.1205 -53186.9471 307.6188 -12744.6242 -418.8001 456941.4317 -5.2163 -2.4168 SMD 1115500 -14.7594 -9.39724 -5.55308 0 0 -77.7872 PRESSURE: 1115500 -11446.5 -179.727 329.241 -179.727 -11640.6 3.06092 344.514 0.564342 -13699.8 GPRESSURE: 1115500 692.372 -115.862 213.596 -196.298 569.445 -125.269 287.881 -199.941 -1376.62 PRESSAVG: 1115500 729.79 28.5744 129.913 28.5744 651.71 4.99907 150.936 4.05841 -1441.26 GPRESSAVG: 1115500 726.512 25.8327 127.448 24.8942 650.391 -4.79671 154.821 3.13521 -1443.61 ENERGY: 1115500 6423.7575 12186.2060 5027.6013 236.8534 -113400.3663 1356.1084 1.8763 0.0000 34850.4617 -53317.5017 305.3381 -88167.9635 -53135.9604 307.1869 -12262.2882 -38.2687 456565.1698 -19.9213 -22.2349 SMD 1115600 -14.8858 -8.92075 -6.03795 0 -0 90.3065 PRESSURE: 1115600 -11686.5 -159.606 207.933 -159.606 -12061.5 296.569 228.825 297.51 -14377.2 GPRESSURE: 1115600 417.597 50.7152 181.933 32.3844 446.333 183.337 317.859 179.026 -1867.35 PRESSAVG: 1115600 742.195 -54.0597 41.2113 -54.0597 651.065 -5.76221 57.6908 -9.06498 -1384.49 GPRESSAVG: 1115600 729.751 -58.8805 43.948 -46.171 654.362 -1.19606 59.8546 -6.43113 -1386.07 ENERGY: 1115600 6233.5265 12123.7746 5103.4952 250.9887 -113376.2992 1207.3395 2.9043 0.0000 35072.0706 -53382.1998 307.2797 -88454.2704 -53187.6933 306.9886 -12708.4220 -334.4735 456364.0354 2.9247 -0.6526 SMD 1115700 -14.5044 -8.88748 -6.07525 0 -0 102.916 PRESSURE: 1115700 -11428.8 -143.345 252.042 -143.345 -11278.3 244.682 269.077 235.832 -13440.9 GPRESSURE: 1115700 1005.58 -99.8362 136.724 -38.4736 977.662 187.179 123.169 214.251 -1038.14 PRESSAVG: 1115700 667.619 12.1806 97.5156 12.1806 795.699 -10.0378 113.997 -13.0124 -1482.42 GPRESSAVG: 1115700 665.146 26.3115 97.51 13.8909 799.245 -6.77802 118.578 -10.4293 -1475.64 ENERGY: 1115700 6273.3692 12168.0574 5036.5473 239.3674 -113510.6118 1315.8021 2.9215 0.0000 35096.4189 -53378.1279 307.4930 -88474.5468 -53195.1450 307.3372 -12049.3401 315.0331 455585.0248 -6.3678 -3.7488 SMD 1115800 -14.5234 -8.81806 -5.66968 0 0 -38.3261 PRESSURE: 1115800 -11570.7 -127.238 200.522 -127.238 -11854.2 119.283 222.365 123.716 -13744.9 GPRESSURE: 1115800 600.281 -24.2776 156.818 32.1682 319.994 93.866 66.0775 165.541 -1800.65 PRESSAVG: 1115800 676.174 12.6644 84.3166 12.6644 718.258 32.5772 103.257 31.9329 -1308.71 GPRESSAVG: 1115800 685.493 0.422458 91.2429 12.8401 715.007 34.8948 97.3371 28.5534 -1314.55 ENERGY: 1115800 6328.5764 12097.1566 5090.0922 242.4766 -113312.5221 1027.4927 2.5823 0.0000 35059.3465 -53464.7988 307.1682 -88524.1453 -53279.3625 306.6391 -12389.9255 -293.4575 455702.2872 28.5742 28.6506 SMD 1115900 -14.2844 -9.17992 -5.41496 0 0 -127.161 PRESSURE: 1115900 -11410.9 -23.521 53.6442 -23.521 -11645.4 207.993 75.7676 205.762 -13101.1 GPRESSURE: 1115900 1046.92 0.868317 -62.6714 155.709 961.175 105.426 109.143 263.966 -863.032 PRESSAVG: 1115900 578.127 -12.8285 98.8851 -12.8285 731.889 33.8225 121.672 35.141 -1309.93 GPRESSAVG: 1115900 581.112 -5.53957 92.8988 -24.8174 734.402 22.0994 115.27 34.775 -1304.06 ENERGY: 1115900 6360.9959 12271.1379 5102.0180 250.8495 -113660.2085 1142.1930 4.1409 0.0000 35001.8444 -53527.0289 306.6644 -88528.8733 -53350.0339 306.9931 -12052.4527 381.6877 453281.8512 0.0290 3.8179 SMD 1116000 -14.3456 -9.12188 -5.50944 0 0 -94.6843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1116000 -11632.6 163.108 187.775 163.108 -11422.8 79.8967 208.866 74.1443 -13582.5 GPRESSURE: 1116000 754.426 -16.5639 27.3476 267.261 739.819 -103.215 324.66 -44.2653 -1396.86 PRESSAVG: 1116000 563.2 55.7831 96.0138 55.7831 831.216 34.3812 116.616 30.7544 -1371.89 GPRESSAVG: 1116000 557.138 52.2842 101.614 57.9835 826.854 41.75 132.313 29.9341 -1377.72 TIMING: 1116000 CPU: 25475, 0.0227817/step Wall: 25475, 0.0227817/step, 30.9072 hours remaining, 176.097656 MB of memory 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 6326.9442 12333.9425 5018.8758 242.9748 -113470.8081 1067.2272 3.7729 0.0000 34903.1949 -53573.8758 305.8001 -88477.0707 -53388.8884 307.2039 -12212.6533 32.4611 454785.8743 7.5094 2.0897 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 -14.0437 -8.87617 -5.8853 0 -0 35.5398 PRESSURE: 1116100 -11724.6 184.974 468.942 184.974 -11553.9 100.875 491.743 94.8285 -13776.5 GPRESSURE: 1116100 381.427 -132.721 327.649 -28.9298 536.277 96.6721 175.399 -65.612 -1636.59 PRESSAVG: 1116100 564.009 47.4919 193.632 47.4919 781.79 32.5257 217.482 23.9045 -1408.32 GPRESSAVG: 1116100 560.894 50.3253 178.795 46.5745 779.125 25.7106 213.428 25.8785 -1413.21 ENERGY: 1116100 6341.4215 12202.6715 5010.9681 240.5730 -113606.6454 1238.3046 2.5211 0.0000 35052.1172 -53518.0683 307.1049 -88570.1855 -53331.5025 307.0709 -12351.6452 -239.6269 455161.0222 -20.8404 -24.3977 SMD 1116200 -13.7903 -8.39639 -5.93258 0 -0 51.6144 PRESSURE: 1116200 -11484.4 -236.824 220.007 -236.824 -11027.6 250.432 244.842 253.686 -13207.3 GPRESSURE: 1116200 870.803 -78.3012 52.9935 -133.096 1024.65 44.3244 141.454 262.319 -1152.76 PRESSAVG: 1116200 711.444 -59.7677 179.733 -59.7677 679.943 -39.248 203.178 -41.9132 -1331.24 GPRESSAVG: 1116200 714.283 -69.562 189.401 -52.9347 683.439 -27.8338 195.101 -41.8267 -1327.38 ENERGY: 1116200 6376.3667 12109.6011 5002.8057 235.4904 -113877.1919 1456.7509 3.3023 0.0000 35225.1958 -53467.6791 308.6213 -88692.8749 -53277.5631 308.2522 -11906.4094 247.5652 453937.1308 20.0484 23.4478 LDB: ============= START OF LOAD BALANCING ============== 25488.2 LDB: ============== END OF LOAD BALANCING =============== 25488.2 SMD 1116300 -13.94 -8.51756 -5.72495 0 0 -20.8621 PRESSURE: 1116300 -11288.8 22.126 438.814 22.126 -10985 -110.462 452.536 -108.331 -12932.6 GPRESSURE: 1116300 941.067 106.657 287.335 -69.1161 844.938 -171.248 389.929 -50.6841 -931.533 PRESSAVG: 1116300 528.204 -103.868 94.0717 -103.868 696.522 62.2914 114.042 65.1554 -1309.49 GPRESSAVG: 1116300 532.226 -94.1864 93.0703 -111.558 700.212 54.3659 133.15 76.6003 -1310.11 ENERGY: 1116300 6286.2558 12173.0346 5006.4028 246.6781 -113538.9377 1192.0399 3.0539 0.0000 35195.2347 -53436.2380 308.3588 -88631.4726 -53251.8382 307.5829 -11735.4648 284.8240 455263.4634 -28.2550 -25.8895 LDB: ============= START OF LOAD BALANCING ============== 25490.5 LDB: TIME 25490.5 LOAD: AVG 1.56677 MAX 1.62694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28836 LDB: TIME 25490.5 LOAD: AVG 1.56677 MAX 1.62694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28836 LDB: ============== END OF LOAD BALANCING =============== 25490.5 SMD 1116400 -14.4822 -8.30928 -5.44173 0 0 -119.599 PRESSURE: 1116400 -11568.8 -347.762 4.83039 -347.762 -11381.2 326.093 29.6621 323.943 -13367.9 GPRESSURE: 1116400 764.749 -337.204 -30.4492 -139.152 703.936 139.947 -110.015 27.1164 -1432.08 PRESSAVG: 1116400 642.051 -23.8878 119.245 -23.8878 716.927 2.24127 137.063 3.36619 -1328.43 GPRESSAVG: 1116400 640.863 -15.9132 122.986 -15.7468 723.443 0.273727 129.051 -13.7019 -1330.67 ENERGY: 1116400 6415.3930 12203.9063 5016.2126 252.1768 -113556.9871 1186.3825 2.8833 0.0000 35104.9068 -53375.1256 307.5674 -88480.0324 -53189.6497 308.2597 -12105.9769 12.2012 455112.0760 10.1840 11.2123 SMD 1116500 -14.7524 -8.60719 -5.31689 0 0 -163.313 PRESSURE: 1116500 -11490 -211.966 207.335 -211.966 -11846.9 -30.4414 230.608 -21.5146 -13038.2 GPRESSURE: 1116500 781.109 -293.038 -80.8731 -168.481 572.359 -0.926167 17.9929 28.0587 -1173.8 PRESSAVG: 1116500 522.659 -5.78754 164.967 -5.78754 681.475 37.2758 191.378 41.3198 -1217.3 GPRESSAVG: 1116500 524.852 -19.3378 154.733 -7.40603 680.851 40.3879 191.639 49.6029 -1214.18 ENERGY: 1116500 6404.1693 12287.5396 5070.1585 241.7467 -113755.7293 1398.9408 2.6860 0.0000 35047.0870 -53303.4015 307.0608 -88350.4885 -53119.1488 308.1407 -12125.0533 59.8888 454581.4125 -4.3874 -2.8253 SMD 1116600 -14.3948 -8.7621 -5.57297 0 0 -74.7016 PRESSURE: 1116600 -12461.4 162.91 528.75 162.91 -12298.4 -185.926 541.965 -177.716 -13709.2 GPRESSURE: 1116600 79.0923 27.5614 337.604 -21.9178 306 -101.134 331.717 -242.151 -1468.26 PRESSAVG: 1116600 566.02 -10.0481 169.891 -10.0481 663.135 57.4188 190.94 64.3809 -1208.68 GPRESSAVG: 1116600 561.366 -2.27125 176.752 -17.9155 664.068 59.7675 191.583 63.5145 -1208.88 ENERGY: 1116600 6440.4293 12259.4752 5057.5088 260.2834 -113648.3353 1138.1004 2.3641 0.0000 35129.0175 -53361.1565 307.7786 -88490.1740 -53177.4387 308.0624 -12822.9809 -361.0572 455279.9349 6.8257 5.5186 SMD 1116700 -14.3763 -8.60703 -5.7326 0 0 -19.5924 PRESSURE: 1116700 -12076.3 -121.463 239.34 -121.463 -11788 386.967 247.86 388.494 -14030.7 GPRESSURE: 1116700 308.081 -203.6 266.226 283.557 547.391 154.941 205.723 42.2745 -1897.69 PRESSAVG: 1116700 579.044 -8.73455 139.65 -8.73455 579.825 49.7947 148.937 55.6394 -1158.69 GPRESSAVG: 1116700 573.986 -20.6701 134.627 2.46618 565.88 55.0203 151.057 51.3714 -1149.38 ENERGY: 1116700 6388.4839 12081.7212 5011.9945 254.9254 -113246.2546 1102.8911 2.2071 0.0000 35055.8867 -53348.1447 307.1379 -88404.0314 -53156.4323 308.5680 -12631.6654 -347.4054 456076.8085 0.0599 -3.1700 SMD 1116800 -14.2086 -8.51283 -5.679 0 0 -38.5611 PRESSURE: 1116800 -11580 -193.041 -245.406 -193.041 -11719.1 8.64482 -236.203 18.2855 -13538.1 GPRESSURE: 1116800 560.245 -136.168 -169.577 -71.7099 549.12 -129.9 -117.081 -23.027 -1607.54 PRESSAVG: 1116800 653.109 -38.021 -31.5889 -38.021 626.838 44.2357 -23.6399 50.5328 -1303.01 GPRESSAVG: 1116800 656.735 -29.1087 -24.274 -44.9465 619.59 48.7677 -30.9655 53.553 -1306.15 ENERGY: 1116800 6363.1596 12207.5085 5001.0257 247.5186 -113369.7151 1165.2668 2.9838 0.0000 35032.1702 -53350.0819 306.9301 -88382.2521 -53166.8706 306.6444 -12279.0961 -166.0587 455846.1598 -7.6886 -9.9425 SMD 1116900 -13.6781 -8.40132 -5.65228 0 0 -48.1912 PRESSURE: 1116900 -11067.2 -294.326 41.9498 -294.326 -11352.2 220.434 50.9956 221.43 -13187.7 GPRESSURE: 1116900 872.843 -382.151 143.646 -305.892 900.121 180.049 185.213 98.3433 -989.698 PRESSAVG: 1116900 699.419 -162.225 32.8067 -162.225 547.612 -73.6631 41.8906 -69.8391 -1236.72 GPRESSAVG: 1116900 696.86 -158.639 26.0178 -167.716 568.175 -79.7115 44.1946 -66.1943 -1240.1 ENERGY: 1116900 6340.6042 12090.2972 5023.9417 246.9463 -113477.1850 1186.9248 3.0550 0.0000 35361.5793 -53223.8364 309.8162 -88585.4157 -53028.1025 307.7646 -11869.0377 261.0883 454986.0196 3.4360 8.3107 SMD 1117000 -13.8681 -8.71179 -5.63428 0 0 -54.7913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1117000 -11622 -167.374 -93.4999 -167.374 -12232.9 245.199 -90.0841 240.281 -13870.1 GPRESSURE: 1117000 154.975 -330.352 -119.923 -58.4211 105.217 119.818 50.2101 128.241 -1527.84 PRESSAVG: 1117000 528.092 -64.9357 4.06334 -64.9357 730.589 -37.3569 11.239 -36.4487 -1236.49 GPRESSAVG: 1117000 538.637 -70.3467 11.7221 -66.5508 726.129 -33.8615 5.42017 -34.76 -1239.48 TIMING: 1117000 CPU: 25497.8, 0.0228528/step Wall: 25497.8, 0.0228528/step, 30.9973 hours remaining, 176.097656 MB of memory 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 6336.3329 12217.2184 5052.6143 245.9297 -113363.4948 930.1759 3.3681 0.0000 35403.4105 -53174.4449 310.1827 -88577.8554 -52978.0430 308.6089 -12574.9666 -422.5513 455728.7244 7.3967 8.4286 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 -14.2558 -9.05724 -5.44478 0 0 -120.971 PRESSURE: 1117100 -10309.5 42.0549 39.7983 42.0549 -11794.8 111.034 47.2275 101.111 -13384.9 GPRESSURE: 1117100 1323.32 10.7171 -19.2623 -58.8865 841.128 39.5731 102.911 85.5542 -1166.3 PRESSAVG: 1117100 725.187 -125.64 17.8313 -125.64 682.81 30.5187 25.4882 23.6446 -1375.92 GPRESSAVG: 1117100 718.962 -112.151 8.37159 -117.058 683.061 23.7718 33.686 17.0586 -1369.16 ENERGY: 1117100 6357.8044 12223.5408 5016.5066 262.8910 -113207.2029 1177.2487 4.7738 0.0000 35005.0367 -53159.4009 306.6924 -88164.4376 -52974.4515 307.7565 -11829.7719 332.7141 455038.6956 10.6933 10.9530 SMD 1117200 -14.2662 -9.2122 -5.42568 0 0 -127.954 PRESSURE: 1117200 -11198.8 -54.6458 241.376 -54.6458 -11394.4 -53.7923 259.467 -63.3263 -13733.2 GPRESSURE: 1117200 1177.23 -148.952 197.207 -163.813 1117.1 102.915 132.883 144.602 -1186.29 PRESSAVG: 1117200 683.009 -187.91 11.0647 -187.91 671.79 60.3038 23.1856 51.6533 -1279.11 GPRESSAVG: 1117200 685.372 -194.874 18.1458 -178.968 666.059 51.9431 17.4613 61.3808 -1279.35 ENERGY: 1117200 6436.2852 12241.0629 5041.4017 244.0399 -113275.6239 1136.8545 4.9023 0.0000 35018.0038 -53153.0737 306.8060 -88171.0775 -52969.5800 308.3592 -12108.7878 369.3470 454941.0702 25.2290 24.0273 SMD 1117300 -14.3461 -9.11075 -5.66151 0 0 -46.375 PRESSURE: 1117300 -12045 178.305 306.043 178.305 -12000.7 80.3056 324.744 72.8659 -14139 GPRESSURE: 1117300 520.491 62.4987 364.809 101.998 326.991 91.5882 390.213 254.178 -1705.28 PRESSAVG: 1117300 788.99 -170.41 -23.6814 -170.41 632.605 -17.0702 -5.04533 -25.4502 -1441.72 GPRESSAVG: 1117300 776.278 -177.877 -15.0883 -187.531 636.738 -7.37069 -8.65536 -34.6417 -1440.62 ENERGY: 1117300 6418.4258 12129.3160 5055.2099 241.1600 -113523.2981 1225.4190 3.4755 0.0000 35229.3088 -53220.9830 308.6573 -88450.2917 -53030.2613 308.3915 -12728.2421 -285.9345 456485.9987 -6.7078 -9.2024 SMD 1117400 -14.9146 -9.44692 -5.82414 0 -0 9.77537 PRESSURE: 1117400 -11252.2 -539.539 236.851 -539.539 -11679.3 -97.187 254.238 -105.309 -13372.3 GPRESSURE: 1117400 1054.52 -431.837 93.3207 -266.068 792.955 -51.5666 72.0596 -215.808 -1152.18 PRESSAVG: 1117400 658.502 -193.146 171.116 -193.146 645.587 -50.5187 187.358 -55.825 -1284.83 GPRESSAVG: 1117400 668.638 -191.866 160.066 -181.943 640.329 -47.5126 195.637 -59.4726 -1291.98 ENERGY: 1117400 6444.1096 12113.8354 5019.6004 250.3558 -113391.1234 1227.5856 3.3355 0.0000 35139.3753 -53192.9258 307.8694 -88332.3011 -53007.6742 308.6792 -12101.2824 231.7650 455907.4124 6.4200 5.6635 SMD 1117500 -14.5418 -9.52484 -5.54143 0 0 -88.7853 PRESSURE: 1117500 -11920.8 -420.779 201.849 -420.779 -12168.3 198.767 217.66 195.869 -14013.8 GPRESSURE: 1117500 168.252 -228.701 155.413 -208.774 50.4633 95.1487 37.3952 240.69 -1834.61 PRESSAVG: 1117500 761.236 -161.456 110.443 -161.456 630.324 -2.30004 125.77 -6.5495 -1307.05 GPRESSAVG: 1117500 758.506 -147.289 110.682 -167.113 624.177 -9.48187 116.581 1.13185 -1309.58 ENERGY: 1117500 6373.5984 12266.6247 5008.4035 271.7949 -113095.8981 1001.8479 2.1312 0.0000 35022.5172 -53148.9803 306.8455 -88171.4976 -52964.8777 307.9319 -12700.9404 -538.6331 457432.1128 28.1709 24.3662 SMD 1117600 -14.5999 -9.03068 -5.42001 0 0 -131.311 PRESSURE: 1117600 -11300.7 152.941 384.9 152.941 -11288.2 -410.189 391.994 -417.797 -13158.7 GPRESSURE: 1117600 672.14 101.517 76.9142 9.64935 931.148 -211.619 78.1567 -287.939 -1226.36 PRESSAVG: 1117600 648.537 -132.086 117.058 -132.086 605.65 -96.9206 128.207 -101.806 -1226.2 GPRESSAVG: 1117600 646.912 -149.111 122.399 -129.702 609.292 -91.7518 126.283 -104.43 -1225.04 ENERGY: 1117600 6309.1450 12315.2077 4977.8475 242.6892 -113451.9328 1309.7147 2.3733 0.0000 35062.6572 -53232.2983 307.1972 -88294.9554 -53047.9403 308.2596 -11915.8719 125.6427 456473.5682 9.3289 10.3879 SMD 1117700 -14.425 -9.71159 -6.01913 0 -0 76.472 PRESSURE: 1117700 -11898.5 180.981 663.019 180.981 -11360.6 92.6167 669.959 95.8503 -12952.7 GPRESSURE: 1117700 756.332 111.82 277.566 179.056 728.242 -1.05847 327.337 46.6257 -976.724 PRESSAVG: 1117700 638.798 -45.4444 221.012 -45.4444 562.962 -130.053 229.011 -134.599 -1213.62 GPRESSAVG: 1117700 642.202 -39.1054 216.463 -46.6221 566.651 -130.098 231.542 -138.518 -1211.34 ENERGY: 1117700 6338.9419 12172.3872 5055.1343 256.4323 -113505.9060 1160.6148 0.9978 0.0000 35340.5812 -53180.8165 309.6322 -88521.3976 -52998.0390 308.6832 -12070.6164 169.2835 455677.8084 -3.9543 -0.8296 SMD 1117800 -14.4035 -10.005 -6.16205 0 -0 125.773 PRESSURE: 1117800 -11782.1 -449.638 397.432 -449.638 -11652.1 17.6435 401.915 12.2914 -13254.4 GPRESSURE: 1117800 581.62 -343.504 200.932 -379.606 564.177 -139.606 215.865 -89.2166 -986.603 PRESSAVG: 1117800 550.505 9.17364 193.964 9.17364 639.958 -22.2632 199.483 -24.7004 -1273.37 GPRESSAVG: 1117800 549.679 11.7177 187.214 7.11241 642.217 -29.084 204.619 -24.9139 -1267.92 ENERGY: 1117800 6453.2085 12067.6270 5034.6667 235.7614 -113665.0678 1340.0501 1.7351 0.0000 35195.9520 -53336.0669 308.3650 -88532.0190 -53157.2513 308.0583 -12229.5094 53.0645 455069.8729 -27.6367 -25.3429 SMD 1117900 -14.6452 -9.84947 -5.85366 0 -0 18.2924 PRESSURE: 1117900 -11854.1 -27.6055 340.129 -27.6055 -11516.1 -214.579 344.368 -228.451 -13452.9 GPRESSURE: 1117900 353.525 -37.4689 293.848 97.7807 513.686 -35.4761 244.537 -103.787 -1328.37 PRESSAVG: 1117900 624.231 -70.7179 234.17 -70.7179 625.237 1.73819 238.092 -6.92949 -1237.24 GPRESSAVG: 1117900 612.721 -74.96 237.805 -72.1304 622.67 8.99172 247.691 1.0265 -1240.31 ENERGY: 1117900 6304.8050 12271.6002 5017.0120 259.7383 -113219.3986 1064.2101 3.9445 0.0000 35013.5721 -53284.5165 306.7671 -88298.0885 -53103.0115 308.1471 -12274.3773 -153.7197 456339.4887 4.0764 -1.6391 SMD 1118000 -14.4969 -9.7116 -4.88 0 0 -320.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1118000 -11595.3 -257.516 69.9606 -257.516 -11031.1 -281.775 81.5988 -286.967 -12624.3 GPRESSURE: 1118000 494.423 -378.07 79.4165 -107.55 1130.63 -244.049 279.37 -237.931 -487.981 PRESSAVG: 1118000 604.89 -129.18 181.594 -129.18 554.182 -66.5761 188.133 -75.6514 -1151.8 GPRESSAVG: 1118000 620.82 -130.616 184.802 -121.547 553.825 -66.995 178.284 -82.5174 -1155.45 TIMING: 1118000 CPU: 25520.6, 0.0227192/step Wall: 25520.6, 0.0227192/step, 30.8098 hours remaining, 176.097656 MB of memory 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 6264.7347 12176.2116 5001.8662 250.5863 -113723.7004 1469.7736 4.5066 0.0000 35247.8737 -53308.1478 308.8199 -88556.0215 -53126.1442 307.5122 -11750.2290 379.0227 455604.9317 2.4235 6.3990 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 -14.6429 -9.41444 -4.59085 0 0 -421.095 PRESSURE: 1118100 -11457.9 -164.226 423.496 -164.226 -11445.8 370.121 436.067 361.06 -12702.5 GPRESSURE: 1118100 700.822 -99.908 328.273 38.7846 765.004 425.697 290.634 158.87 -718.247 PRESSAVG: 1118100 618.446 -57.5477 189.514 -57.5477 548.786 -110.309 201.677 -118.94 -1228.17 GPRESSAVG: 1118100 611.57 -53.3415 185.011 -59.9102 557.393 -113.936 200.741 -118.313 -1226.8 ENERGY: 1118100 6295.5257 12117.2861 5025.3475 251.4723 -113543.3165 1242.4627 3.4170 0.0000 35339.9179 -53267.8873 309.6264 -88607.8052 -53077.7644 309.0074 -11868.7215 249.1933 456256.0399 -20.3141 -19.2792 SMD 1118200 -15.0798 -9.69702 -5.65196 0 0 -52.8189 PRESSURE: 1118200 -11524.9 -298.348 115.382 -298.348 -11762.6 521.378 126.354 520.575 -13716.4 GPRESSURE: 1118200 577.458 -126.398 -76.9519 -191.795 707.893 178.774 223.83 163.182 -1582.12 PRESSAVG: 1118200 658.271 -153.101 165.639 -153.101 583.274 16.873 176.623 10.7679 -1183.42 GPRESSAVG: 1118200 658.83 -165.662 173.059 -148.677 583.532 20.6623 176.243 3.56442 -1184.61 ENERGY: 1118200 6370.9151 12175.6653 5057.3552 259.1803 -113516.2118 1179.8108 4.2448 0.0000 35237.6834 -53231.3570 308.7307 -88469.0404 -53053.4967 308.3037 -12334.6243 -98.9233 456781.5929 19.3738 19.2514 SMD 1118300 -14.7509 -9.66537 -6.01068 0 -0 71.4529 PRESSURE: 1118300 -11236.9 -161.506 168.513 -161.506 -11833.5 -250.424 182.894 -243.629 -13721.1 GPRESSURE: 1118300 780.784 -42.2403 92.4911 -46.9412 648.335 -290.142 -24.0355 -534.116 -1587.46 PRESSAVG: 1118300 709.118 -203.12 175.439 -203.12 577.551 -26.797 187.412 -24.6107 -1287.77 GPRESSAVG: 1118300 709.473 -195.111 175.21 -208.582 567.768 -33.8866 180.148 -13.2465 -1276.24 ENERGY: 1118300 6470.5823 12148.5516 5039.5559 242.2481 -113282.8481 1149.0714 4.4004 0.0000 34904.3440 -53324.0944 305.8102 -88228.4384 -53144.2651 308.4516 -12263.8531 -52.7793 458018.6473 -0.3676 0.3319 SMD 1118400 -14.6203 -8.62664 -6.22438 0 -0 145.344 PRESSURE: 1118400 -11260.4 94.0872 165.184 94.0872 -12400.3 -44.1519 173.657 -38.5709 -13509.5 GPRESSURE: 1118400 784.622 -138.233 41.557 25.356 133.25 -174.333 261.578 20.3889 -1347.99 PRESSAVG: 1118400 731.364 -108.741 145.067 -108.741 507.44 -29.0006 155.294 -23.243 -1214.89 GPRESSAVG: 1118400 732.675 -115.479 141 -99.4402 519.647 -29.402 164.503 -18.7209 -1227.33 ENERGY: 1118400 6358.2066 12243.7304 5011.0254 233.4463 -113498.9144 1223.5606 3.5338 0.0000 35159.4546 -53265.9567 308.0453 -88425.4113 -53077.9398 307.8832 -12390.0717 -143.3716 457009.9218 7.9709 8.3298 SMD 1118500 -14.3504 -8.8805 -6.10755 0 -0 104.409 PRESSURE: 1118500 -11516.3 -288.805 362.664 -288.805 -12006.3 -209.661 375.486 -215.353 -13775.8 GPRESSURE: 1118500 751.431 -183.174 435.592 -202.11 539.022 -190.124 520.363 -236.095 -1496.38 PRESSAVG: 1118500 763.06 -161.517 51.2971 -161.517 531.632 -45.3749 62.3997 -44.6662 -1271.88 GPRESSAVG: 1118500 762.757 -138.41 55.8402 -170.861 523.15 -40.3647 72.1149 -58.2785 -1270.96 ENERGY: 1118500 6434.3712 12322.6821 5022.8910 251.5791 -113749.5946 1321.8018 2.9011 0.0000 35178.1958 -53215.1725 308.2095 -88393.3683 -53035.9489 308.9238 -12432.8219 -68.6414 456524.2734 7.6030 4.9833 SMD 1118600 -13.9438 -9.37847 -5.43046 0 0 -131.156 PRESSURE: 1118600 -10887.1 -111.573 268.757 -111.573 -11794.5 -81.0823 284.882 -83.9466 -13540.3 GPRESSURE: 1118600 1110.31 -198.101 354.186 -248.578 625.009 90.0012 244.971 53.1373 -1297.22 PRESSAVG: 1118600 828.202 -160.509 176.953 -160.509 597.907 -4.57634 188.892 -7.98583 -1285.82 GPRESSAVG: 1118600 828.882 -173.4 179.098 -167.684 588.12 -0.243065 181.198 3.98993 -1280.61 ENERGY: 1118600 6323.3866 12394.4122 5048.1298 247.6259 -113652.8043 1306.0269 2.4809 0.0000 35110.1388 -53220.6031 307.6132 -88330.7419 -53029.6607 308.5917 -12073.9511 146.0349 455931.5430 46.7640 45.4635 SMD 1118700 -14.2036 -9.02723 -5.0233 0 0 -272.947 PRESSURE: 1118700 -11016 51.7076 -41.6572 51.7076 -11681.9 -125.354 -25.4429 -123.74 -13363.4 GPRESSURE: 1118700 688.498 -62.3691 146.005 -90.3194 497.16 15.6611 -22.5417 -20.376 -1378.21 PRESSAVG: 1118700 757.852 -81.2009 100.689 -81.2009 484.363 -1.78157 116.915 -4.25871 -1239.99 GPRESSAVG: 1118700 748.855 -89.0448 91.4343 -75.2498 488.23 -6.35534 113.782 -8.2059 -1237.98 ENERGY: 1118700 6343.4164 12136.3062 4977.5652 251.1086 -113251.8368 1249.4128 2.4299 0.0000 35095.8576 -53195.7401 307.4881 -88291.5977 -53010.3674 307.8736 -12020.4293 -64.1826 456720.4371 0.7417 -0.2982 SMD 1118800 -14.2159 -9.55457 -5.30737 0 0 -174.611 PRESSURE: 1118800 -11788.9 -87.4616 117.726 -87.4616 -11475 56.1521 127.312 58.6225 -13317.9 GPRESSURE: 1118800 294.817 -207.609 160.168 -183.716 645.743 132.441 159.732 3.17335 -1187.2 PRESSAVG: 1118800 660.469 -72.3695 119.354 -72.3695 580.797 10.2318 130.939 12.6156 -1270.99 GPRESSAVG: 1118800 673.189 -66.9377 119.198 -64.3466 583.935 9.54409 129.299 3.92935 -1273.33 ENERGY: 1118800 6304.4750 12075.5502 5065.7352 242.5576 -113458.5527 1254.2040 1.5430 0.0000 35326.9377 -53187.5500 309.5127 -88514.4876 -52992.8616 308.2835 -12193.9280 -82.2123 455811.5068 -9.9074 -5.4008 SMD 1118900 -14.7065 -9.77509 -5.709 0 0 -35.434 PRESSURE: 1118900 -10705 1.22717 355.472 1.22717 -11943.3 3.97849 360.289 10.8297 -12678.5 GPRESSURE: 1118900 1301.63 -40.6947 257.365 -76.6576 492.522 61.4127 277.146 -111.263 -521.021 PRESSAVG: 1118900 788.015 -79.5417 138.165 -79.5417 432.856 42.2145 147.073 51.3192 -1218.8 GPRESSAVG: 1118900 787.566 -75.5588 142.84 -88.0684 439.539 54.1646 152.101 54.8793 -1218.42 ENERGY: 1118900 6269.8990 12203.1865 5020.9623 254.7301 -113639.5569 1438.0635 3.2365 0.0000 35249.9554 -53199.5236 308.8382 -88449.4790 -53025.0609 308.4711 -11775.5884 424.3777 454419.6320 0.6892 2.8948 SMD 1119000 -14.8457 -9.91222 -5.92131 0 -0 37.9745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1119000 -12135.2 -31.0155 -222.961 -31.0155 -12692 -120.718 -223.246 -118.059 -14178.1 GPRESSURE: 1119000 278.081 -23.5751 -43.8864 -327.164 -53.9877 -38.8033 -230.707 -66.556 -1915.07 PRESSAVG: 1119000 726.473 -106.734 83.1644 -106.734 512.506 -15.462 84.7186 -12.1497 -1177.95 GPRESSAVG: 1119000 721.654 -116.145 86.0363 -109.192 508.167 -41.9073 87.2011 -6.06145 -1180.37 TIMING: 1119000 CPU: 25543.4, 0.0228786/step Wall: 25543.4, 0.0228786/step, 31.0196 hours remaining, 176.097656 MB of memory 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 6383.4825 12300.1164 5065.1607 251.1649 -113346.9506 1126.3636 1.7271 0.0000 35004.0100 -53214.9253 306.6834 -88218.9353 -53033.9680 308.6672 -13001.7757 -563.6584 455639.3833 20.3445 16.4830 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 -15.0925 -9.77806 -5.53692 0 0 -95.9098 PRESSURE: 1119100 -11135.5 -74.9248 -250.598 -74.9248 -12081.7 -104.427 -248.048 -91.9155 -12923.5 GPRESSURE: 1119100 1263 -58.5428 -186.716 -116.261 644.122 -9.87221 33.0831 54.0782 -482.681 PRESSAVG: 1119100 710.554 -1.16876 22.7928 -1.16876 476.863 46.6215 21.1398 55.5401 -1208.65 GPRESSAVG: 1119100 713.272 -5.16085 27.7195 3.96851 473.067 52.1783 25.2783 47.7682 -1207.33 ENERGY: 1119100 6305.7116 12296.9575 5039.2477 242.3523 -113532.3242 1311.7362 1.5633 0.0000 35138.3003 -53196.4554 307.8599 -88334.7557 -53007.7176 308.6617 -12046.9037 474.8130 454658.5516 -7.0762 -6.9978 SMD 1119200 -14.98 -9.49028 -5.26968 0 0 -189.095 PRESSURE: 1119200 -12148.4 -232.79 241.426 -232.79 -12399.9 -118.336 248.462 -119.517 -14271.5 GPRESSURE: 1119200 66.609 -105.381 69.2339 -148.795 37.9862 -46.7889 172.594 -73.2453 -1967.87 PRESSAVG: 1119200 800.81 -83.9952 24.4193 -83.9952 561.67 -17.0323 27.1238 -10.4131 -1298.67 GPRESSAVG: 1119200 796.847 -75.3691 18.168 -91.1012 562.441 -1.13801 28.555 -6.66694 -1303.42 ENERGY: 1119200 6414.9638 12339.4867 5016.8549 259.0644 -113259.8136 1010.2477 0.6344 0.0000 35029.6565 -53188.9051 306.9081 -88218.5616 -53007.3732 309.1738 -12939.9043 -621.0903 455597.1936 21.2689 18.6216 SMD 1119300 -14.3926 -9.84453 -5.42743 0 0 -134.639 PRESSURE: 1119300 -11013.9 36.7936 134.322 36.7936 -11090.9 273.328 140.973 273.34 -13485.8 GPRESSURE: 1119300 1038.64 -71.7951 170.092 -30.7915 1141.54 160.591 100.184 112.731 -1135.51 PRESSAVG: 1119300 813.866 -16.301 75.9945 -16.301 494.592 41.2566 82.4824 39.575 -1308.98 GPRESSAVG: 1119300 812.727 -20.7854 79.5135 -1.59654 488.305 29.3951 69.1408 30.4642 -1312.69 ENERGY: 1119300 6428.4150 12346.1633 5009.5900 258.9482 -113417.0190 1144.1420 0.3655 0.0000 35006.7220 -53222.6731 306.7071 -88229.3951 -53044.5887 308.7568 -11863.5400 348.2258 455638.9240 -0.1742 -3.8844 SMD 1119400 -14.6519 -9.29382 -5.62802 0 0 -65.3024 PRESSURE: 1119400 -10818.4 235.304 -137.434 235.304 -11162.5 -82.6318 -131.687 -84.6857 -13212.6 GPRESSURE: 1119400 1017.46 83.6023 -28.9281 156.668 877.468 -258.148 65.2337 -171.844 -1062.38 PRESSAVG: 1119400 780.387 -39.1367 135.24 -39.1367 567.643 50.3324 144.975 49.4848 -1381.23 GPRESSAVG: 1119400 783.427 -34.9733 128.92 -42.3058 577.217 54.3295 157.715 57.701 -1376.78 ENERGY: 1119400 6246.1994 12323.6912 5039.7970 238.1800 -113577.3227 1174.1555 0.3408 0.0000 35289.6862 -53265.2727 309.1863 -88554.9589 -53070.5813 308.1171 -11731.1510 277.5143 455444.3345 -11.0661 -5.3791 SMD 1119500 -14.5636 -8.8432 -6.22441 0 -0 141.532 PRESSURE: 1119500 -11049.1 85.0048 -149.457 85.0048 -11176.1 155.741 -146.847 164.937 -13754.2 GPRESSURE: 1119500 562.944 -20.644 14.9831 65.0221 455.857 198.556 -42.8293 207.702 -1764.89 PRESSAVG: 1119500 717.606 16.0578 104.875 16.0578 594.52 32.9978 108.449 36.6772 -1364.62 GPRESSAVG: 1119500 721.566 22.7104 108.25 9.52095 594.204 30.7456 108.015 41.1461 -1357.11 ENERGY: 1119500 6318.0724 12383.9946 5058.0337 255.1031 -113341.7185 1093.0150 1.6600 0.0000 34988.5640 -53243.2757 306.5480 -88231.8397 -53059.2846 308.2951 -11993.1129 -248.6949 455709.4622 -17.4991 -13.7793 SMD 1119600 -14.0321 -8.72288 -6.28017 0 -0 160.554 PRESSURE: 1119600 -10888.4 38.9596 323.661 38.9596 -11108.2 -177.987 323.805 -175.94 -13085.9 GPRESSURE: 1119600 1340.96 79.5572 389.405 88.0166 1063.24 68.0485 303.19 -20.9625 -915.526 PRESSAVG: 1119600 713.184 72.2102 60.832 72.2102 682.928 -67.6247 62.0468 -61.2547 -1478.16 GPRESSAVG: 1119600 719.924 66.3316 56.9612 76.8349 685.572 -73.8628 68.3435 -55.4574 -1474.67 ENERGY: 1119600 6368.1692 12178.7401 5057.2742 242.9544 -113645.9982 1306.2763 1.0230 0.0000 35174.2655 -53317.2955 308.1750 -88491.5610 -53131.8502 308.3859 -11694.1679 496.2251 454489.6627 -27.3509 -23.0591 SMD 1119700 -13.7618 -8.6828 -5.64324 0 0 -61.0586 PRESSURE: 1119700 -11177.8 -16.3301 55.2011 -16.3301 -11365.3 -230.161 57.8447 -225.849 -13482.1 GPRESSURE: 1119700 874.036 -73.1969 77.4646 169.629 759.967 -94.5325 10.9089 -48.2152 -1358.86 PRESSAVG: 1119700 759.386 40.1624 50.0904 40.1624 631.316 -32.7533 48.8585 -29.9203 -1410.2 GPRESSAVG: 1119700 757.677 43.2746 55.004 44.7478 630.22 -22.8695 30.2535 -40.8929 -1421.67 ENERGY: 1119700 6314.0015 12391.7809 4981.3473 245.5399 -113415.3554 1156.4558 0.7029 0.0000 35036.3680 -53289.1591 306.9669 -88325.5270 -53103.8947 308.4586 -12008.4138 91.7147 454886.4310 -6.4997 -11.2559 SMD 1119800 -13.824 -8.79504 -5.73765 0 0 -28.6087 PRESSURE: 1119800 -11481.9 110.787 -183.585 110.787 -11481.7 -149.797 -178.874 -142.717 -13245.5 GPRESSURE: 1119800 658.749 71.3332 -205.153 65.7132 727.125 165.747 -140.222 123.44 -1064.52 PRESSAVG: 1119800 688.72 -57.0172 -10.8389 -57.0172 699.753 -131.072 -8.06387 -125.602 -1370.63 GPRESSAVG: 1119800 686.672 -57.3706 -12.6615 -59.7246 702.678 -132.575 6.61268 -116.692 -1374.29 ENERGY: 1119800 6310.7537 12202.1348 5053.8478 253.8479 -113297.5394 1123.4000 1.7825 0.0000 35104.2365 -53247.5362 307.5615 -88351.7727 -53063.9686 308.6026 -12069.7236 107.1186 455186.2022 5.9481 5.0184 SMD 1119900 -14.127 -8.57089 -5.60628 0 0 -74.5912 PRESSURE: 1119900 -11691.6 -154.535 139.897 -154.535 -11647.3 -56.7493 150.058 -51.806 -13844.9 GPRESSURE: 1119900 722.192 -128.33 -8.29268 -256.538 806.197 62.6831 119.403 -125.202 -1611.45 PRESSAVG: 1119900 817.873 -26.541 69.3179 -26.541 790.415 -45.1789 77.4063 -40.0461 -1536.07 GPRESSAVG: 1119900 810.268 -21.3932 67.8958 -29.0451 795.471 -41.0574 69.9998 -57.9265 -1527.73 ENERGY: 1119900 6296.9596 12272.0226 5012.3523 248.9087 -113661.7370 1346.3840 1.7967 0.0000 35250.0683 -53233.2448 308.8392 -88483.3131 -53047.7799 308.0782 -12394.6147 -27.6880 455599.6872 24.0735 26.0022 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1120000 -14.4443 -9.30353 -5.76063 0 0 -21.3207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1120000 -11297.9 -262.065 -28.511 -262.065 -11855.7 6.64612 -17.272 5.67511 -13532.6 GPRESSURE: 1120000 763.717 -135.744 62.0311 -113.967 375.352 -350.085 16.8838 -55.3408 -1218.91 PRESSAVG: 1120000 666.931 -82.2557 226.658 -82.2557 798.649 -4.54706 236.652 -3.07404 -1468.86 GPRESSAVG: 1120000 674.926 -90.6708 225.02 -68.7097 793.412 -13.2196 235.401 3.3881 -1468.42 TIMING: 1120000 CPU: 25566.3, 0.0228209/step Wall: 25566.3, 0.0228209/step, 30.935 hours remaining, 176.097656 MB of memory 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 6389.0326 12066.0772 5121.1139 240.2545 -113506.3436 1289.7639 2.1917 0.0000 35166.1947 -53231.7152 308.1043 -88397.9098 -53047.7922 308.9814 -12228.7542 -26.6125 454651.6689 -1.0949 -0.0262 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 -14.6429 -9.63787 -5.97975 0 -0 54.4558 PRESSURE: 1120100 -10697.1 -419.411 -396.201 -419.411 -11067.6 439.092 -387.006 436.177 -13343.6 GPRESSURE: 1120100 1183.88 -293.045 -363.558 -134.805 1261 179.88 -197.554 111.316 -952.531 PRESSAVG: 1120100 713.566 -24.715 71.1014 -24.715 728.935 -97.4799 82.3204 -100.099 -1385.62 GPRESSAVG: 1120100 703.83 -23.7872 68.9881 -43.9431 726.067 -84.7442 85.7621 -97.2242 -1382.25 ENERGY: 1120100 6328.8691 12122.3538 5028.7708 240.5864 -113847.1347 1629.7848 2.2864 0.0000 35180.3139 -53314.1696 308.2280 -88494.4835 -53132.5511 308.5160 -11702.7423 497.4499 453236.6126 18.9594 15.8828 SMD 1120200 -14.4457 -8.87892 -5.74175 0 0 -28.5725 PRESSURE: 1120200 -11975.8 -182.824 45.3009 -182.824 -11543.4 397.559 53.1361 402.115 -13665.2 GPRESSURE: 1120200 102.785 -100.358 -40.6735 -100.331 608.541 200.037 -37.18 280.99 -1448.93 PRESSAVG: 1120200 615.023 -17.7028 31.4487 -17.7028 752.343 73.436 39.7374 74.3359 -1362.63 GPRESSAVG: 1120200 621.011 -17.6489 30.0405 -14.3218 750.635 65.8086 40.0273 80.12 -1360.24 ENERGY: 1120200 6302.9654 12233.7202 5051.0055 234.1593 -113230.8327 1118.9746 1.6101 0.0000 34971.8157 -53316.5819 306.4013 -88288.3976 -53130.4560 308.4093 -12394.8081 -245.8669 455265.8736 1.5783 3.8017 LDB: ============= START OF LOAD BALANCING ============== 25579.5 LDB: ============== END OF LOAD BALANCING =============== 25579.5 SMD 1120300 -14.4352 -9.24913 -5.90316 0 -0 27.1534 PRESSURE: 1120300 -12491 4.98012 313.944 4.98012 -11552.8 593.629 320.276 596.732 -13213.4 GPRESSURE: 1120300 312.877 200.774 113.322 145.569 651.955 282.865 84.0033 280.912 -1149.06 PRESSAVG: 1120300 671.404 -102.203 48.6988 -102.203 716.453 159.845 54.7689 164.67 -1389.58 GPRESSAVG: 1120300 682.917 -98.3025 50.1326 -101.483 714.159 151.652 45.3586 152.692 -1395.3 ENERGY: 1120300 6300.4648 12152.1490 5033.7652 238.6032 -113476.2942 1159.4718 0.9608 0.0000 35280.8457 -53310.0336 309.1088 -88590.8793 -53120.5591 307.9429 -12419.0766 -61.4086 455190.8517 -0.5737 0.5909 LDB: ============= START OF LOAD BALANCING ============== 25581.8 LDB: TIME 25581.8 LOAD: AVG 1.56349 MAX 1.62079 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28502 LDB: TIME 25581.8 LOAD: AVG 1.56349 MAX 1.62079 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28502 LDB: ============== END OF LOAD BALANCING =============== 25581.8 SMD 1120400 -14.9802 -9.87992 -5.83525 0 -0 3.21339 PRESSURE: 1120400 -11653.9 81.2062 -289.831 81.2062 -11593.1 -13.9888 -284.78 -16.9276 -13516.7 GPRESSURE: 1120400 752.665 -115.081 -116.582 6.37216 610.765 -189.216 -405.815 102.104 -1212.87 PRESSAVG: 1120400 649.04 -60.5931 132.504 -60.5931 752.801 194.749 138.99 196.434 -1340.68 GPRESSAVG: 1120400 637.501 -58.7913 132.6 -52.7984 753.69 196.79 152.497 194.028 -1343.76 ENERGY: 1120400 6310.1043 12308.8758 5043.2102 232.4229 -113423.2996 1071.5320 0.5779 0.0000 35080.0289 -53376.5476 307.3494 -88456.5765 -53195.1703 307.9477 -12254.5812 50.1878 454938.9239 20.3856 15.8101 SMD 1120500 -14.7914 -9.65808 -5.75683 0 0 -24.3781 PRESSURE: 1120500 -11505.4 -38.8508 -213.688 -38.8508 -12054.6 -119.863 -205.122 -121.462 -13398.8 GPRESSURE: 1120500 751.846 -127.336 138.193 -86.5206 526.522 -224.799 19.6266 -52.2926 -1043.94 PRESSAVG: 1120500 646.55 -30.2355 55.2434 -30.2355 713.291 68.1359 60.3771 67.3783 -1439.22 GPRESSAVG: 1120500 646.774 -36.9173 65.2386 -38.9775 714.303 64.9569 51.84 85.5152 -1434.49 ENERGY: 1120500 6326.4939 12217.6782 5064.2196 239.0606 -113590.9092 1234.1584 1.6917 0.0000 35027.7223 -53479.8845 306.8911 -88507.6068 -53292.8413 307.4601 -12319.6085 78.1428 455193.9845 -26.4605 -24.4705 SMD 1120600 -14.4995 -9.19735 -5.47936 0 0 -121.117 PRESSURE: 1120600 -10872.1 -247.787 164.577 -247.787 -11627.9 106.875 168.448 107.437 -13268.6 GPRESSURE: 1120600 1097.74 -102.769 173.085 -121.039 740.636 36.0051 220.322 -80.3283 -1206.2 PRESSAVG: 1120600 725.325 -14.8334 69.1749 -14.8334 677.216 45.9369 79.08 41.5695 -1442.21 GPRESSAVG: 1120600 714.274 -13.4826 56.7842 -17.9243 677.517 59.0219 88.291 30.0183 -1445.57 ENERGY: 1120600 6262.4493 12184.2873 5031.7366 253.8544 -113463.8877 1253.3441 1.8105 0.0000 34994.7833 -53481.6223 306.6025 -88476.4056 -53300.1845 307.4911 -11922.8543 210.7262 455894.5103 -13.2243 -17.9264 SMD 1120700 -14.148 -8.98219 -5.04146 0 0 -273.587 PRESSURE: 1120700 -11316.7 32.2526 12.1104 32.2526 -11795.5 -66.5078 23.4455 -52.0633 -13842 GPRESSURE: 1120700 622.129 108.895 60.4611 95.123 385.018 -15.5381 140.776 -127.271 -1781.95 PRESSAVG: 1120700 683.252 -45.1758 -39.6692 -45.1758 639.653 -128.162 -32.4095 -117.399 -1294.81 GPRESSAVG: 1120700 691.733 -38.4263 -32.4665 -45.7822 641.808 -123.682 -55.5611 -127.32 -1298.48 ENERGY: 1120700 6335.1322 12273.1817 4987.4564 245.0214 -113431.1868 1139.9699 2.6429 0.0000 34890.1568 -53557.6256 305.6859 -88447.7823 -53371.7582 306.7673 -12318.0830 -258.2677 456922.3552 9.3659 11.6872 SMD 1120800 -14.1236 -9.19153 -5.45317 0 0 -130.909 PRESSURE: 1120800 -11291.9 -236.808 -133.751 -236.808 -11530.5 -180.289 -118.566 -167.561 -13577.2 GPRESSURE: 1120800 743.431 -119.112 -202.124 -251.647 667.841 -192.646 -98.0154 -81.6655 -1492.15 PRESSAVG: 1120800 660.376 -51.8419 -11.4574 -51.8419 663.65 -119.93 2.31263 -104.343 -1347.41 GPRESSAVG: 1120800 665.829 -57.234 -9.64108 -38.02 655.604 -124.148 21.804 -90.2672 -1337.64 ENERGY: 1120800 6354.7009 12235.6526 4984.4365 248.8991 -113661.3432 1405.1652 3.2724 0.0000 34930.9789 -53498.2376 306.0435 -88429.2165 -53315.0795 307.2282 -12133.1852 -26.9604 455868.4011 -7.7951 -5.4031 SMD 1120900 -14.281 -8.98795 -6.032 0 -0 69.8253 PRESSURE: 1120900 -11792.6 -33.7911 18.8483 -33.7911 -12187.9 192.511 29.2658 196.755 -12843.5 GPRESSURE: 1120900 575.665 -143.042 196.162 -98.417 387.016 260.706 50.7391 340.359 -864.678 PRESSAVG: 1120900 645.199 -126.122 34.6851 -126.122 555.23 -112.673 49.0149 -105.054 -1264.66 GPRESSAVG: 1120900 640.191 -135.081 37.4836 -138.14 571.203 -112.278 48.8456 -108.859 -1269.89 ENERGY: 1120900 6384.2715 12148.9463 4995.9324 228.6502 -113773.8092 1366.6946 1.5378 0.0000 35140.8209 -53506.9554 307.8820 -88647.7763 -53324.1148 307.5780 -12274.6663 32.6678 455246.6502 -21.4097 -19.4986 SMD 1121000 -14.3828 -8.6075 -6.08197 0 -0 86.8378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1121000 -11343 -3.2152 -452.584 -3.2152 -11886.8 -481.692 -443.573 -469.672 -13584.3 GPRESSURE: 1121000 1040.13 -10.0663 -328.237 -58.5441 779.55 -162.322 -228.037 -157.742 -1308.49 PRESSAVG: 1121000 709.672 -125.686 -6.3215 -125.686 544.795 -45.774 2.91796 -39.4342 -1277.81 GPRESSAVG: 1121000 714.195 -114.571 -14.1529 -123.501 535.63 -44.884 5.71317 -38.5453 -1278.85 TIMING: 1121000 CPU: 25589.1, 0.0228142/step Wall: 25589.1, 0.0228142/step, 30.9196 hours remaining, 176.097656 MB of memory 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 6337.3795 12283.7473 5014.1399 240.9278 -113726.1990 1469.4714 1.7548 0.0000 34793.9144 -53584.8639 304.8426 -88378.7783 -53403.7044 307.4265 -12271.3680 170.3963 455726.8739 -7.7794 -9.6748 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 -14.2269 -9.15071 -6.13795 0 -0 105.939 PRESSURE: 1121100 -11098 -519.062 -102.453 -519.062 -11575.8 -448.374 -92.5019 -443.99 -13466.7 GPRESSURE: 1121100 1055.2 -312.993 60.2266 -280.615 1054.9 -190.601 50.9163 -447.382 -1177.66 PRESSAVG: 1121100 690.17 -170.033 10.0897 -170.033 631.809 -95.4925 21.529 -85.4883 -1414.09 GPRESSAVG: 1121100 685.97 -163.717 6.78613 -164.237 627.81 -96.8993 15.0624 -85.0495 -1405.79 ENERGY: 1121100 6285.2963 12150.8244 5006.8447 235.7724 -113674.7610 1542.6694 1.5480 0.0000 34926.5025 -53525.3034 306.0043 -88451.8059 -53343.1260 306.4913 -12046.8299 310.8141 455745.4663 -30.7043 -30.6695 SMD 1121200 -14.1631 -9.02331 -6.23689 0 -0 139.963 PRESSURE: 1121200 -11324.5 -337.575 -193.239 -337.575 -11511.1 72.2802 -189.648 81.5351 -13303.2 GPRESSURE: 1121200 959.204 -206.721 -3.34602 -56.5124 835.139 -13.831 -147.992 -95.5777 -1305.44 PRESSAVG: 1121200 625.167 -86.6345 0.799753 -86.6345 631.144 -28.0522 6.95855 -23.4986 -1270.36 GPRESSAVG: 1121200 626.128 -89.1273 7.41699 -80.9718 635.47 -36.7829 1.85079 -22.6674 -1278.89 ENERGY: 1121200 6268.9807 12301.0484 5068.8991 246.9844 -113590.2898 1355.7814 1.4750 0.0000 34807.3653 -53539.7555 304.9605 -88347.1208 -53356.1281 307.0614 -12046.2618 162.9677 455134.8542 -4.6817 -5.7647 SMD 1121300 -14.2028 -8.73709 -5.53129 0 0 -105.506 PRESSURE: 1121300 -12415.6 -90.3206 -144.939 -90.3206 -12031.3 243.026 -136.179 255.288 -13136 GPRESSURE: 1121300 -25.9621 -284.702 18.9414 -189.313 59.8569 -53.7334 34.7981 182.569 -1235.57 PRESSAVG: 1121300 631.699 -133.704 53.1204 -133.704 596.655 8.99474 57.6089 18.4714 -1286.5 GPRESSAVG: 1121300 632.294 -140.561 46.317 -137.292 593.279 12.6517 71.1806 21.3282 -1285.05 ENERGY: 1121300 6359.4770 12289.5219 5044.2773 253.0502 -113420.5696 991.4306 1.7580 0.0000 34946.8975 -53534.1571 306.1830 -88481.0547 -53352.2039 306.9328 -12527.6057 -400.5588 455028.8382 -19.3802 -19.8243 SMD 1121400 -14.1886 -8.9484 -5.06423 0 0 -268.108 PRESSURE: 1121400 -11484.4 -312.758 68.7997 -312.758 -10988.8 109.304 86.6188 114.271 -12694.8 GPRESSURE: 1121400 854.99 -353.192 152.535 -250.827 1163.7 125.16 203.981 107.497 -766.157 PRESSAVG: 1121400 610.856 -104.35 4.09043 -104.35 647.309 29.8908 19.0021 37.0178 -1232.05 GPRESSAVG: 1121400 615.481 -105.988 9.27698 -119.193 646.943 38.6792 11.0234 37.7481 -1233.04 ENERGY: 1121400 6234.2898 12195.1908 5069.2010 236.2681 -113699.9394 1273.2910 2.4003 0.0000 35203.7608 -53485.5377 308.4335 -88689.2984 -53296.2050 308.1309 -11722.6412 417.5108 454757.8120 8.7033 9.7948 SMD 1121500 -14.2423 -8.84893 -5.50003 0 0 -117.062 PRESSURE: 1121500 -11778.4 33.0105 -156.982 33.0105 -11697.4 -329.323 -134.025 -321.789 -13128.1 GPRESSURE: 1121500 602.41 149.962 -80.5277 158.542 586.889 -361.193 -6.55516 -213.923 -1140.07 PRESSAVG: 1121500 619.348 -60.7654 18.1224 -60.7654 679.501 -83.5756 39.7951 -76.4859 -1363.04 GPRESSAVG: 1121500 613.825 -62.2187 10.585 -49.6413 685.743 -97.2509 41.7764 -76.3029 -1359.52 ENERGY: 1121500 6333.2949 12172.3301 5023.3197 256.3371 -113522.0180 1168.4150 2.5718 0.0000 35014.7315 -53551.0179 306.7773 -88565.7494 -53366.5971 308.1729 -12201.3171 16.4081 454793.8786 -21.3976 -19.9833 SMD 1121600 -14.3198 -9.38783 -5.81662 0 0 -7.42748 PRESSURE: 1121600 -12077.7 -17.1455 -127.21 -17.1455 -12070.7 -109.763 -106.58 -93.3551 -13544.9 GPRESSURE: 1121600 166.357 22.6552 -27.0113 115.844 285.475 -69.2627 108.985 43.4245 -1494.56 PRESSAVG: 1121600 557.732 -11.5065 64.4664 -11.5065 712.557 -154.543 85.3602 -145.087 -1234.52 GPRESSAVG: 1121600 557.574 -3.10591 65.1935 -6.0349 714.446 -148.056 85.2867 -150.199 -1235.43 ENERGY: 1121600 6431.8703 12133.9916 5056.4120 247.8830 -113556.8945 1124.8731 2.9384 0.0000 35032.2227 -53526.7033 306.9305 -88558.9260 -53341.8934 307.3614 -12564.4328 -347.5765 455662.4581 11.9247 12.1970 SMD 1121700 -14.6713 -9.20872 -6.03877 0 -0 69.4005 PRESSURE: 1121700 -11897.2 -79.704 103.28 -79.704 -11260.1 -312.877 123.777 -300.464 -13622.2 GPRESSURE: 1121700 611.923 -52.6433 138.294 74.6278 731.905 -215.052 -50.0082 -166.779 -1566.32 PRESSAVG: 1121700 743.047 -33.1593 113.346 -33.1593 661.729 -38.2051 133.98 -23.1299 -1392.61 GPRESSAVG: 1121700 743.987 -39.16 120.407 -46.2302 658.652 -42.9274 129.828 -18.7629 -1395.77 ENERGY: 1121700 6379.9938 12240.9717 5042.0439 254.9809 -113352.5133 990.3411 3.4882 0.0000 34966.1038 -53474.5902 306.3513 -88440.6939 -53295.4548 307.5381 -12259.8620 -74.1645 454659.6509 4.0561 2.2896 SMD 1121800 -14.5176 -8.93787 -5.78733 0 0 -18.2984 PRESSURE: 1121800 -10941.9 -390.697 229.637 -390.697 -11112 -260.586 239.366 -242.084 -13409.9 GPRESSURE: 1121800 958.519 -276.247 180.321 -231.067 1150.45 -93.957 101.587 -237.693 -1022.61 PRESSAVG: 1121800 753.963 -91.7653 -0.800383 -91.7653 650.213 1.87363 12.2882 18.2073 -1449.57 GPRESSAVG: 1121800 749.983 -93.3975 -2.31605 -88.8464 653.474 14.3793 17.9792 14.8587 -1441.05 ENERGY: 1121800 6415.3732 12192.3417 5116.7619 269.4108 -113686.3845 1350.7700 2.4917 0.0000 34923.7305 -53415.5047 305.9800 -88339.2353 -53231.9800 307.2220 -11821.2720 362.1180 453885.0965 -15.1298 -12.5311 SMD 1121900 -14.5675 -9.03996 -6.00602 0 -0 57.3283 PRESSURE: 1121900 -11641.3 131.87 -230.044 131.87 -11522.5 -6.05099 -218.871 5.79001 -14059.2 GPRESSURE: 1121900 544.626 22.7407 -89.8125 71.3022 708.501 22.1329 66.35 -20.3645 -1809.2 PRESSAVG: 1121900 585.437 13.1795 46.5366 13.1795 696.108 -67.6732 58.6847 -53.3346 -1260.16 GPRESSAVG: 1121900 592.963 14.9877 52.0632 17.029 691.726 -69.2375 54.7006 -62.3473 -1263.18 ENERGY: 1121900 6314.4785 12337.8839 5091.1836 248.1486 -113433.9093 1067.5404 1.5757 0.0000 34909.3441 -53463.7544 305.8540 -88373.0985 -53279.8157 307.4541 -12407.6473 -185.3568 454436.3324 7.1279 7.1690 SMD 1122000 -14.4161 -9.51761 -6.08746 0 -0 85.2731 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1122000 -11455 -6.71449 -271.965 -6.71449 -11601.7 -86.1435 -265.194 -82.4495 -13704.8 GPRESSURE: 1122000 1025.4 -27.2529 -99.2014 -90.8072 882.623 -71.5767 -107.947 -225.318 -1556.77 PRESSAVG: 1122000 739.057 29.1365 -33.095 29.1365 716.981 -92.4177 -24.1577 -82.2245 -1448.58 GPRESSAVG: 1122000 732.431 34.3322 -23.8072 22.6845 714.963 -95.7772 -27.6455 -74.8766 -1448.35 TIMING: 1122000 CPU: 25611.9, 0.0227816/step Wall: 25611.9, 0.0227816/step, 30.8691 hours remaining, 176.097656 MB of memory 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 6444.9859 12166.1034 5033.1658 255.2134 -113752.9174 1389.9753 0.7210 0.0000 35112.5802 -53350.1724 307.6346 -88462.7525 -53160.8862 307.9390 -12253.8556 117.0847 454335.6559 2.4853 -0.3187 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 -14.0054 -9.20068 -5.7013 0 0 -49.2244 PRESSURE: 1122100 -11762.7 29.2972 -290.075 29.2972 -11603 -359.189 -277.535 -350.354 -13342.3 GPRESSURE: 1122100 588.21 -18.5213 58.7875 -49.115 768.398 -211.685 54.8804 -306.418 -1191.66 PRESSAVG: 1122100 579.821 -96.5556 78.857 -96.5556 837.685 -2.11989 88.7712 3.4885 -1329.07 GPRESSAVG: 1122100 584.664 -109.408 64.8594 -84.2763 840.185 -3.01489 102.151 8.64446 -1330.85 ENERGY: 1122100 6318.4778 12196.8418 5068.0632 254.0071 -113594.6494 1297.0782 1.9846 0.0000 35151.7122 -53306.4845 307.9774 -88458.1966 -53113.7511 308.7066 -12236.0057 54.9837 454919.4208 29.4774 31.3328 SMD 1122200 -14.0618 -9.059 -5.57068 0 0 -94.9494 PRESSURE: 1122200 -11976.5 313.682 -117.831 313.682 -11838 -110.428 -103.859 -96.5122 -13365.6 GPRESSURE: 1122200 323.724 63.3668 177.095 193.261 398.523 -134.615 68.3735 -72.1567 -975.817 PRESSAVG: 1122200 598.577 -98.69 93.7891 -98.69 759.083 48.5234 105.78 57.8262 -1383.91 GPRESSAVG: 1122200 595.787 -90.0751 89.8861 -100.904 762.202 48.6246 93.0996 58.0153 -1378.36 ENERGY: 1122200 6370.5385 12152.2611 5018.6309 243.6565 -113645.5493 1327.5930 2.5638 0.0000 35225.7372 -53304.5683 308.6260 -88530.3055 -53116.7282 308.4368 -12393.3715 -84.5234 454476.6745 -8.7489 -6.7890 SMD 1122300 -14.4493 -9.37035 -5.83399 0 0 -3.8248 PRESSURE: 1122300 -11365.6 138.036 14.2533 138.036 -11469.2 108.463 34.5497 117.786 -13058.6 GPRESSURE: 1122300 678.189 -39.1346 -12.4376 44.6659 532.13 393.477 -8.39818 285.76 -867.423 PRESSAVG: 1122300 593.84 -9.82962 29.7735 -9.82962 681.602 -41.758 48.5614 -29.585 -1247.25 GPRESSAVG: 1122300 595.863 -14.427 40.4432 -8.29733 673.664 -38.613 50.9668 -32.8793 -1243.73 ENERGY: 1122300 6342.4334 12214.1021 5083.3996 241.4600 -113507.6916 1227.8207 3.4686 0.0000 35054.8509 -53340.1565 307.1288 -88395.0073 -53156.1786 308.8168 -11964.4733 114.2986 454375.3891 9.3961 8.6005 SMD 1122400 -14.6782 -9.5916 -6.0792 0 -0 81.0138 PRESSURE: 1122400 -11683.7 50.9809 168.466 50.9809 -11711.7 -102.563 186.109 -104.565 -13673.3 GPRESSURE: 1122400 673.586 203.895 -0.0360097 122.321 296.08 96.1786 -13.9752 125.02 -1558.31 PRESSAVG: 1122400 557.254 75.1109 49.572 75.1109 637.856 112.06 68.0611 116.485 -1244.48 GPRESSAVG: 1122400 558.087 77.8343 53.4145 60.6304 648.831 110.787 63.2461 117.545 -1252.9 ENERGY: 1122400 6469.8627 12297.3575 5046.3499 259.3212 -113490.9821 1166.2693 1.9682 0.0000 34874.7046 -53375.1488 305.5505 -88249.8534 -53191.3513 307.2845 -12356.2519 -196.2153 455219.3565 -16.4579 -15.3277 SMD 1122500 -14.6017 -9.52381 -6.00813 0 -0 55.9746 PRESSURE: 1122500 -11437.5 129.025 -52.2359 129.025 -11255.9 108.224 -44.6982 109.174 -13107.1 GPRESSURE: 1122500 879.405 33.9452 110.264 142.141 986.912 6.54429 -49.8968 143.454 -768.52 PRESSAVG: 1122500 660.342 34.064 -19.3282 34.064 635.391 91.1496 -6.41872 88.132 -1168.76 GPRESSAVG: 1122500 656.339 49.7445 -25.1388 39.8657 644.609 88.3094 -3.87153 85.6593 -1170.35 ENERGY: 1122500 6405.3834 12230.8705 5050.6186 248.2054 -113698.5752 1289.3036 1.5565 0.0000 35031.6364 -53441.0008 306.9254 -88472.6372 -53250.1920 307.7466 -11933.5133 365.9325 454615.7263 42.3238 43.5326 SMD 1122600 -14.5094 -8.98777 -5.41285 0 0 -151.169 PRESSURE: 1122600 -12068.2 -217.949 72.0677 -217.949 -11737.9 99.3163 87.1365 100.62 -13591.1 GPRESSURE: 1122600 447.66 -125.699 152.648 -261.031 529.417 66.1134 59.6955 152.038 -1373.63 PRESSAVG: 1122600 584.803 -48.0393 91.1657 -48.0393 649.711 59.792 102.232 59.8786 -1201.19 GPRESSAVG: 1122600 587.186 -56.7619 89.0377 -46.632 639.268 59.7674 105.214 60.4009 -1199.32 ENERGY: 1122600 6368.9529 12244.7526 5029.3324 257.8936 -113684.9653 1161.6964 2.3795 0.0000 35188.5314 -53431.4265 308.3000 -88619.9579 -53242.8591 308.4702 -12465.7638 -132.1835 454871.5625 11.1088 9.0438 SMD 1122700 -14.7307 -9.44753 -5.61704 0 0 -80.5802 PRESSURE: 1122700 -11527.6 -109.759 94.0212 -109.759 -11703.3 402.345 102.948 411.065 -13107.3 GPRESSURE: 1122700 868.202 64.397 133.12 51.2881 610.555 132.216 52.3884 90.0546 -976.408 PRESSAVG: 1122700 693.361 26.7286 129.96 26.7286 589.746 82.6931 144.059 91.065 -1376.86 GPRESSAVG: 1122700 688.9 26.565 137.173 27.3526 589.989 92.8473 143.529 87.1616 -1373.7 ENERGY: 1122700 6383.3847 12253.7567 5034.8801 246.3339 -113609.5133 1205.2930 3.2070 0.0000 34959.1047 -53523.5532 306.2899 -88482.6578 -53341.6360 308.3547 -12112.7301 167.4495 453715.5802 -31.2508 -31.6025 SMD 1122800 -14.9688 -9.57877 -6.12389 0 -0 95.1488 PRESSURE: 1122800 -12157.5 -314.085 54.376 -314.085 -12045 713.752 60.4195 716.339 -13970.7 GPRESSURE: 1122800 238.777 -192.826 70.5621 -218.411 487.254 258.523 116.953 254.238 -1704.05 PRESSAVG: 1122800 612.01 -55.0074 88.7035 -55.0074 674.699 80.053 93.7442 89.511 -1230.8 GPRESSAVG: 1122800 615.923 -52.186 83.5069 -46.9592 676.264 74.2757 100.639 85.5855 -1242.1 ENERGY: 1122800 6470.7488 12261.0391 4976.4480 267.8112 -113342.4614 835.5713 2.7357 0.0000 35171.5097 -53356.5977 308.1509 -88528.1074 -53171.3293 308.3263 -12724.4074 -326.0062 456031.8508 18.6355 16.6960 SMD 1122900 -14.9337 -9.12034 -5.91772 0 -0 23.1777 PRESSURE: 1122900 -11644 58.9375 134.578 58.9375 -11969.3 -52.6936 140.044 -51.4367 -13001.9 GPRESSURE: 1122900 785.302 -122.793 36.0601 -93.2163 556.546 -312.784 39.4603 -247.48 -813.161 PRESSAVG: 1122900 621.207 -64.8922 118.503 -64.8922 562.475 74.4876 122.917 73.6455 -1207.9 GPRESSAVG: 1122900 618.773 -70.893 112.577 -79.2462 560.502 65.5936 110.058 91.0019 -1198.94 ENERGY: 1122900 6438.0552 12250.3743 5075.4787 265.6464 -113370.7241 997.8059 2.3787 0.0000 34947.7953 -53393.1896 306.1908 -88340.9848 -53210.8186 307.8496 -12205.0499 176.2290 455005.5262 -8.0731 -6.5549 SMD 1123000 -14.4777 -9.45282 -5.5814 0 0 -94.0063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1123000 -11818.6 -608.053 185.311 -608.053 -11522 189.937 198.493 186.652 -13271.5 GPRESSURE: 1123000 723.522 -350.642 165.024 -253.908 664.899 -32.996 129.574 61.2962 -990.227 PRESSAVG: 1123000 540.046 -123.885 149.341 -123.885 634.77 64.6484 161.523 63.3651 -1201.86 GPRESSAVG: 1123000 538.514 -117.36 154.349 -118.503 633.899 67.5756 165.006 58.4039 -1208.24 TIMING: 1123000 CPU: 25634.6, 0.022786/step Wall: 25634.6, 0.022786/step, 30.8687 hours remaining, 176.097656 MB of memory 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 6508.0647 12250.2652 5062.2966 252.1782 -113516.1573 1096.8407 2.2637 0.0000 34906.5145 -53437.7337 305.8292 -88344.2483 -53253.8402 308.1371 -12204.0583 132.7316 455418.1059 -9.0137 -11.9414 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 -14.6479 -9.61533 -5.73857 0 0 -39.7507 PRESSURE: 1123100 -11900.9 -279.377 300.865 -279.377 -12156.9 34.2373 323.312 25.7136 -13928.7 GPRESSURE: 1123100 321.864 -249.893 273.59 -362.245 7.00227 -177.062 308.527 46.4807 -2026.41 PRESSAVG: 1123100 621.327 -35.2928 155.164 -35.2928 563.785 5.39295 173.435 0.862316 -1186.2 GPRESSAVG: 1123100 626.563 -35.9409 147.589 -27.7696 561.079 8.8952 186.437 -0.703847 -1190.9 ENERGY: 1123100 6366.7146 12197.9507 5031.9719 258.1367 -113472.3154 934.5113 2.4794 0.0000 35243.0318 -53437.5190 308.7775 -88680.5508 -53248.0230 307.9422 -12662.1582 -565.8494 455023.3148 -0.3633 -1.0845 SMD 1123200 -14.7066 -9.30605 -5.5136 0 0 -118.253 PRESSURE: 1123200 -11447.9 -46.3782 193.39 -46.3782 -11921 190.253 215.34 187.849 -12648.1 GPRESSURE: 1123200 624.162 -42.1714 199.759 -95.9537 161.514 -20.2266 273.327 -96.1343 -1121.53 PRESSAVG: 1123200 607.681 -67.0913 115.696 -67.0913 596.426 36.5798 138.073 29.9985 -1272.66 GPRESSAVG: 1123200 615.137 -72.8287 120.114 -74.9404 602.52 31.0955 120.317 27.1758 -1278.51 ENERGY: 1123200 6491.9671 12201.6080 5060.2907 248.5612 -113527.9026 969.8184 2.2991 0.0000 35115.9092 -53437.4487 307.6638 -88553.3579 -53255.8669 307.9162 -12005.6686 -111.9507 454928.2273 -22.8513 -20.2841 SMD 1123300 -14.3012 -9.39873 -5.32331 0 0 -184.705 PRESSURE: 1123300 -11604.5 -437.775 476.498 -437.775 -11933.6 109.899 497.816 119.237 -13110.5 GPRESSURE: 1123300 737.648 -280.729 476.448 -212.954 367.5 11.1837 482.679 110.841 -1211.6 PRESSAVG: 1123300 615.983 -108.176 239.284 -108.176 546.717 138.314 261.395 142.567 -1153.39 GPRESSAVG: 1123300 608.917 -108.8 238.261 -111.683 546.23 141.109 273.73 136.425 -1145.35 ENERGY: 1123300 6468.9055 12193.7743 5017.7464 244.8054 -113424.3791 1057.2459 3.0013 0.0000 35038.4537 -53400.4466 306.9851 -88438.9003 -53212.0221 307.5827 -12216.1938 -35.4836 455265.5737 3.1046 3.2663 SMD 1123400 -14.3371 -9.68546 -5.35724 0 0 -173.268 PRESSURE: 1123400 -12158.8 -255.489 709.823 -255.489 -12037.1 -133.393 728.949 -112.638 -13091.6 GPRESSURE: 1123400 421.136 -68.773 577.29 -116.875 728.113 -81.4359 497.641 49.3878 -1044.05 PRESSAVG: 1123400 552.632 -59.4118 304.739 -59.4118 449.902 113.96 324.595 132.635 -1087.26 GPRESSAVG: 1123400 561.572 -58.2117 309.595 -51.0652 448.441 120.423 321.836 132.876 -1084.15 ENERGY: 1123400 6521.7561 12249.4054 5008.1540 255.8220 -113747.5603 1214.5098 4.7903 0.0000 35147.9271 -53345.1956 307.9443 -88493.1227 -53157.5334 307.6745 -12429.1973 35.0656 455368.6791 -28.2434 -24.7128 SMD 1123500 -14.6956 -9.47935 -5.60905 0 0 -86.1367 PRESSURE: 1123500 -11336.3 4.12186 806.474 4.12186 -11752.6 160.87 827.497 171.809 -13472.5 GPRESSURE: 1123500 815.338 -195.584 472.262 27.3748 769.406 104.389 614.445 73.4155 -1434.93 PRESSAVG: 1123500 556.624 -101.927 312.86 -101.927 581.661 56.8075 334.006 72.07 -1069.02 GPRESSAVG: 1123500 549.051 -110.525 305.333 -90.6092 581.932 53.2906 328.477 71.5153 -1072.15 ENERGY: 1123500 6404.7486 12281.4288 5050.3411 231.4274 -113477.2226 1120.6739 3.8513 0.0000 35141.0497 -53243.7019 307.8840 -88384.7516 -53059.0520 308.3276 -12187.1286 49.9363 454690.5153 23.0892 19.6099 SMD 1123600 -14.3236 -9.14917 -5.82505 0 0 -11.4472 PRESSURE: 1123600 -11403.5 -198.341 563.337 -198.341 -12318.4 124.427 591.374 134.88 -13452.2 GPRESSURE: 1123600 715.706 -131.675 131.376 -309.486 352.61 -22.1277 289.154 31.3946 -1314.51 PRESSAVG: 1123600 630.815 -43.5743 331.319 -43.5743 487.608 71.9027 356.408 79.916 -1112.13 GPRESSAVG: 1123600 627.231 -30.6088 329.912 -59.5223 487.028 73.7292 360.039 82.3953 -1112.95 ENERGY: 1123600 6388.7301 12299.4383 5108.4557 277.1109 -113404.3582 1069.3618 4.1915 0.0000 35159.0961 -53097.9738 308.0421 -88257.0699 -52909.3837 308.4773 -12391.3514 -82.0660 454676.2171 2.0975 0.4361 SMD 1123700 -14.0029 -9.02723 -5.88209 0 -0 8.02167 PRESSURE: 1123700 -11717.1 9.50401 740.611 9.50401 -11685.9 27.6221 764.452 40.2515 -13370.7 GPRESSURE: 1123700 575.709 -13.7569 523.396 -31.0245 568.627 51.0956 727.515 19.1047 -1157.25 PRESSAVG: 1123700 625.212 -31.845 357.091 -31.845 560.8 115.802 383.959 126.889 -1197.88 GPRESSAVG: 1123700 627.965 -43.8909 368.524 -27.0681 561.174 121.801 380.031 129.797 -1194.84 ENERGY: 1123700 6427.3237 12271.3541 5053.2754 242.2462 -113803.0664 1509.1660 4.2697 0.0000 35171.7563 -53123.6749 308.1531 -88295.4312 -52934.4381 309.1794 -12257.8773 -4.3032 455092.1051 -3.9569 -1.9018 SMD 1123800 -14.2442 -9.12454 -5.67394 0 0 -64.6355 PRESSURE: 1123800 -12214.3 -321.631 521.185 -321.631 -11543.4 233.327 538.285 250.985 -13353.8 GPRESSURE: 1123800 247.251 -116.07 361.594 -252.173 571.099 81.4701 373.123 33.543 -993.472 PRESSAVG: 1123800 537.58 -107.53 357.297 -107.53 621.885 169.413 378.032 186.745 -1210.18 GPRESSAVG: 1123800 529.538 -103.331 352.118 -107.98 624.511 156.811 383.908 198.006 -1205.66 ENERGY: 1123800 6460.1266 12230.4566 4991.9994 238.9913 -113435.1803 1266.5814 3.6630 0.0000 35032.7329 -53210.6289 306.9350 -88243.3619 -53033.6733 308.9599 -12370.5158 -58.3739 456495.4889 -16.9055 -17.2054 SMD 1123900 -14.6518 -9.25647 -5.59526 0 0 -92.318 PRESSURE: 1123900 -12118.3 -144.704 532.523 -144.704 -12177.7 44.5001 546.774 50.6064 -13649.7 GPRESSURE: 1123900 535.226 -218.806 292.43 -250.437 666.981 0.72571 465.032 -66.9702 -1189.34 PRESSAVG: 1123900 594.224 -129.42 285.645 -129.42 678.54 100.076 299.313 111.852 -1236.84 GPRESSAVG: 1123900 602.252 -126.025 281.842 -136.861 672.174 100.468 295.299 98.9136 -1239.24 ENERGY: 1123900 6536.4563 12242.6780 4999.5408 242.5341 -113726.6053 1375.1051 3.2259 0.0000 35091.5392 -53235.5259 307.4502 -88327.0651 -53052.0475 308.5897 -12648.5675 4.2895 455047.0718 11.9734 11.7285 SMD 1124000 -14.7495 -9.55771 -5.4822 0 0 -131.942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1124000 -12248.8 -156.344 360.281 -156.344 -12174.3 194.068 373.072 192.979 -13090.5 GPRESSURE: 1124000 341.989 -183.54 28.7605 -106.51 296.977 316.109 181.433 9.71813 -1056.2 PRESSAVG: 1124000 489.289 -108.605 233.158 -108.605 674.959 3.51965 246.27 5.9082 -1147.95 GPRESSAVG: 1124000 488.27 -109.726 237.653 -94.0926 674.375 11.2893 244.199 12.6764 -1153.82 TIMING: 1124000 CPU: 25657.5, 0.0228451/step Wall: 25657.5, 0.0228451/step, 30.9424 hours remaining, 176.097656 MB of memory 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 6487.6836 12248.7531 5089.3620 244.0372 -113750.3343 1367.9565 2.5864 0.0000 35105.3874 -53204.5681 307.5716 -88309.9555 -53025.2889 308.5156 -12504.5371 -139.0768 454086.2456 5.4338 2.9402 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 -14.4228 -9.9044 -5.38873 0 0 -164.759 PRESSURE: 1124100 -11583 -127.723 403.797 -127.723 -11045.3 186.719 419.191 189.9 -13434.5 GPRESSURE: 1124100 788.013 -12.2081 198.612 -264.008 862.728 147.818 99.5685 165.937 -1316.48 PRESSAVG: 1124100 510.212 -62.8702 174.549 -62.8702 691.009 138.632 186.184 135.054 -1194.2 GPRESSAVG: 1124100 502.593 -71.1439 175.393 -63.1749 692.371 134.235 190.224 131.645 -1191.59 ENERGY: 1124100 6459.5693 12192.5036 5010.3450 240.6971 -113695.0204 1312.0060 1.6362 0.0000 35175.8141 -53302.4492 308.1886 -88478.2633 -53118.6375 308.3758 -12020.9301 111.4217 454599.0289 2.3413 1.1244 SMD 1124200 -14.6467 -9.47732 -5.43249 0 0 -149.905 PRESSURE: 1124200 -11786.8 -77.1518 323.013 -77.1518 -11592.2 137.675 334.824 153.43 -13383.8 GPRESSURE: 1124200 668.931 -22.9676 98.1465 41.8537 419.392 97.4918 59.7953 103.921 -1119.28 PRESSAVG: 1124200 677.558 25.8673 225.525 25.8673 628.684 36.7973 240.414 47.2805 -1274.1 GPRESSAVG: 1124200 683.83 46.8666 222.532 20.1873 622.036 36.0914 239.526 49.5234 -1272.14 ENERGY: 1124200 6422.7798 12397.6072 5079.2232 250.8480 -113709.9282 1247.2978 1.6110 0.0000 35016.9969 -53293.5642 306.7971 -88310.5612 -53110.9202 308.7361 -12254.2743 -10.3198 455493.4563 10.7127 11.2437 LDB: ============= START OF LOAD BALANCING ============== 25670.7 LDB: ============== END OF LOAD BALANCING =============== 25670.7 SMD 1124300 -14.73 -9.26941 -5.78501 0 0 -27.7871 PRESSURE: 1124300 -11604.9 219.933 267.617 219.933 -10661.9 63.1287 273.691 81.9094 -13274.8 GPRESSURE: 1124300 973.767 176.777 14.7802 280.532 1125.93 37.097 82.7664 61.455 -1009.85 PRESSAVG: 1124300 595.099 33.5001 119.298 33.5001 583.037 60.4698 128.337 74.8883 -1211.9 GPRESSAVG: 1124300 596.081 30.8379 124.014 34.3511 594.819 63.4996 129.612 75.6749 -1215.72 ENERGY: 1124300 6456.2840 12230.4323 5037.3716 257.3138 -113955.3121 1380.0201 2.0306 0.0000 35245.8453 -53346.0143 308.8022 -88591.8596 -53168.0530 308.0964 -11847.2084 363.2794 454562.7904 -11.2544 -8.2747 LDB: ============= START OF LOAD BALANCING ============== 25673 LDB: TIME 25673 LOAD: AVG 1.56008 MAX 1.61551 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28171 LDB: TIME 25673 LOAD: AVG 1.56008 MAX 1.61551 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28171 LDB: ============== END OF LOAD BALANCING =============== 25673 SMD 1124400 -15.0881 -9.31899 -6.17091 0 -0 105.923 PRESSURE: 1124400 -12169.6 -192.909 448.029 -192.909 -11456.6 2.38938 456.535 4.87627 -13582.3 GPRESSURE: 1124400 309.58 -77.9472 402.249 -88.3757 490.497 8.34698 284.122 -8.19977 -1558.43 PRESSAVG: 1124400 602.946 22.1182 239.139 22.1182 666.743 144.212 246.478 155.6 -1293.25 GPRESSAVG: 1124400 602.147 10.3149 233.5 17.4161 664.493 138.457 247.68 152.09 -1287.39 ENERGY: 1124400 6361.9084 12314.2628 5050.4740 252.2715 -113427.8234 909.7212 1.8782 0.0000 35167.9189 -53369.3884 308.1194 -88537.3073 -53178.3298 308.4332 -12402.8330 -252.7837 455033.1912 -7.8550 -6.9172 SMD 1124500 -14.7934 -9.22744 -5.83439 0 0 -11.3279 PRESSURE: 1124500 -12004.5 -62.1887 -52.2724 -62.1887 -11789 147.762 -41.9868 152.881 -13092 GPRESSURE: 1124500 622.608 109.986 -62.1581 -139.043 484.31 158.528 8.70844 121.183 -1028.49 PRESSAVG: 1124500 534.636 44.7308 151.344 44.7308 586.742 17.5926 160.347 20.0738 -1141.1 GPRESSAVG: 1124500 533.998 49.799 166.691 38.4781 587.376 9.08984 160.497 25.6179 -1140.43 ENERGY: 1124500 6461.7108 12158.0527 5075.1890 253.4043 -113598.6085 1232.4145 1.9232 0.0000 35176.7851 -53239.1288 308.1971 -88415.9139 -53053.9271 308.6320 -12295.1719 26.1413 455335.6310 -6.5731 -6.3518 SMD 1124600 -14.7421 -9.42914 -5.45007 0 0 -145.186 PRESSURE: 1124600 -11243.6 266.18 163.502 266.18 -11432 -69.7833 175.925 -61.616 -13795.9 GPRESSURE: 1124600 679.141 237.287 90.3787 207.448 703.741 71.0834 79.7519 -148.812 -1574.79 PRESSAVG: 1124600 742.039 88.8321 160.722 88.8321 712.596 153.691 175.377 159.519 -1342.97 GPRESSAVG: 1124600 738.609 82.3714 151.405 91.6784 717.59 163.006 175.94 150.361 -1350.87 ENERGY: 1124600 6375.7441 12391.6050 4982.6367 245.2840 -113959.7213 1516.8255 3.2723 0.0000 35251.3197 -53193.0341 308.8501 -88444.3537 -53004.6228 308.7450 -12157.1486 -63.9707 455389.7681 37.2207 35.1095 SMD 1124700 -14.8095 -9.97657 -5.26598 0 0 -209.486 PRESSURE: 1124700 -11261.5 79.4787 485.017 79.4787 -11589.5 321.736 503.453 330.097 -13657.5 GPRESSURE: 1124700 620.231 60.8756 493.886 -62.9643 697.8 169.105 240.926 99.0593 -1457.36 PRESSAVG: 1124700 665.63 -68.6835 213.883 -68.6835 703.968 95.6777 230.647 105.213 -1341.39 GPRESSAVG: 1124700 663.288 -70.4436 213.774 -58.1393 696.376 99.336 226.766 99.577 -1338.82 ENERGY: 1124700 6401.6555 12250.8924 4991.6548 258.7404 -113450.1933 1133.0823 3.0540 0.0000 35221.7103 -53189.4037 308.5907 -88411.1140 -52998.6914 309.1147 -12169.5284 -46.4442 455995.5019 9.4017 6.9466 SMD 1124800 -14.726 -9.68923 -5.54913 0 0 -111.467 PRESSURE: 1124800 -12258.3 -161.681 350.512 -161.681 -12054.4 32.1007 359 31.4732 -12826.1 GPRESSURE: 1124800 382.966 -132.335 151.403 -293.426 231.899 -89.9928 179.352 -57.7888 -669.695 PRESSAVG: 1124800 501.383 -52.284 245.907 -52.284 667.36 34.1625 257.763 36.8369 -1247.04 GPRESSAVG: 1124800 507.879 -45.9982 244.272 -52.6626 665.429 30.6904 253.263 40.1732 -1242.7 ENERGY: 1124800 6457.7643 12233.1996 5019.9509 243.9015 -113556.9877 1235.4060 1.8940 0.0000 35188.7700 -53176.1015 308.3021 -88364.8714 -52996.7207 309.4632 -12379.6240 -18.2765 455985.0979 -26.0976 -23.1296 SMD 1124900 -14.2905 -9.36386 -5.65301 0 0 -75.7287 PRESSURE: 1124900 -11863.6 -59.6357 -211.692 -59.6357 -11472 70.1985 -204.704 60.3567 -13936.8 GPRESSURE: 1124900 455.849 -121.232 -82.2002 -220.575 875.68 18.4276 -205.603 -5.73138 -1390.58 PRESSAVG: 1124900 510.223 -43.5711 132.495 -43.5711 663.205 25.3042 139.622 22.8157 -1129.03 GPRESSAVG: 1124900 504.789 -35.4022 133.768 -48.3223 668.652 27.6035 154.514 28.28 -1131.16 ENERGY: 1124900 6376.6289 12366.0500 5045.5515 262.8587 -113819.8243 1281.1067 2.4246 0.0000 35265.8919 -53219.3120 308.9778 -88485.2038 -53028.2067 308.9104 -12424.1626 -19.6839 454734.7740 14.8013 14.0935 SMD 1125000 -14.2563 -9.61397 -5.34438 0 0 -183.292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1125000 -12041.3 101.134 695.148 101.134 -11720 -244.026 706.234 -237.041 -14061.9 GPRESSURE: 1125000 370.077 -16.0226 536.95 -88.3801 540.688 -225.702 328.674 -119.108 -1787.89 PRESSAVG: 1125000 490.368 -103.442 263.043 -103.442 744.185 -32.0165 271.676 -33.3894 -1261.99 GPRESSAVG: 1125000 494.21 -106.368 260.428 -104.362 746.42 -39.0562 258.706 -28.1893 -1262.37 TIMING: 1125000 CPU: 25680.3, 0.0228386/step Wall: 25680.3, 0.0228386/step, 30.9273 hours remaining, 176.097656 MB of memory 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 6415.4921 12194.5323 5005.1561 242.1522 -113379.7626 1138.3492 1.3819 0.0000 35204.8806 -53177.8182 308.4433 -88382.6989 -52994.5063 308.4835 -12607.7453 -292.3753 455890.4492 -9.1472 -7.2459 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 -14.5564 -9.5107 -5.4385 0 0 -150.944 PRESSURE: 1125100 -11887.6 -36.9187 365.562 -36.9187 -11649 -91.5888 376.273 -90.2412 -13879.8 GPRESSURE: 1125100 383.052 -142.525 250.923 -31.0993 555.478 116.086 267.522 -79.2097 -1747.7 PRESSAVG: 1125100 574.295 7.06646 177.331 7.06646 752.166 13.7454 186.425 15.7667 -1304.64 GPRESSAVG: 1125100 571.094 7.99592 176.838 10.4396 745.784 25.0035 190.725 5.79226 -1291.78 ENERGY: 1125100 6351.6022 12360.9691 5047.8579 249.4453 -113528.5039 1143.6243 2.0079 0.0000 35230.2313 -53142.7659 308.6654 -88372.9971 -52955.4709 308.5664 -12472.1573 -269.7222 455779.1442 7.2729 8.3645 SMD 1125200 -14.1769 -9.44308 -5.50334 0 0 -128.764 PRESSURE: 1125200 -10840.5 -347.118 354.17 -347.118 -11530.7 -38.6425 368.012 -30.8694 -12976.4 GPRESSURE: 1125200 1374.48 -336.19 152.962 -48.9283 816.8 -87.3707 128.336 -15.9622 -961.79 PRESSAVG: 1125200 573.96 -119.963 136.942 -119.963 765.312 42.0388 148.663 47.8939 -1357.97 GPRESSAVG: 1125200 581.878 -128.605 131.54 -123.324 766.203 33.5082 151.054 44.6829 -1373.77 ENERGY: 1125200 6320.8587 12288.3129 5066.9414 243.2627 -113622.0401 1360.7870 2.7584 0.0000 35222.5056 -53116.6134 308.5977 -88339.1190 -52930.7590 308.9965 -11782.5430 409.8303 454752.7153 -6.2320 -8.5641 SMD 1125300 -13.8274 -9.31219 -5.75322 0 0 -42.3052 PRESSURE: 1125300 -11775.1 -116.944 544.371 -116.944 -11941.8 -359.626 550.853 -344.616 -13386.4 GPRESSURE: 1125300 550.339 -196.971 427.388 86.3747 266.284 -349.605 430.47 -68.2459 -1360.2 PRESSAVG: 1125300 663.622 -115.041 73.6169 -115.041 769.32 -76.567 87.6987 -67.083 -1417.03 GPRESSAVG: 1125300 656.588 -105.87 82.115 -110.271 769.558 -70.6366 86.9604 -52.8161 -1412.31 ENERGY: 1125300 6386.7445 12426.2877 5015.7785 231.2595 -113453.6416 1056.7211 1.6484 0.0000 35296.3571 -53038.8449 309.2447 -88335.2019 -52853.2088 309.3168 -12367.7669 -181.1920 454806.1721 5.3046 4.6127 SMD 1125400 -14.1633 -9.19035 -5.31033 0 0 -196.511 PRESSURE: 1125400 -12118.2 -251.524 337.801 -251.524 -11292.1 192.102 342.297 207.391 -13975.1 GPRESSURE: 1125400 398.997 -150.932 201.223 -150.481 952.536 36.7921 242.246 25.1518 -1632.93 PRESSAVG: 1125400 497.21 -48.9811 273.256 -48.9811 793.984 40.8375 276.717 58.3427 -1260.1 GPRESSAVG: 1125400 503.664 -49.1749 269.699 -55.3819 796.034 38.744 272.954 43.1067 -1263.9 ENERGY: 1125400 6396.7817 12203.6152 5041.3941 240.3682 -113301.4768 1024.6862 1.3453 0.0000 35456.4795 -52936.8067 310.6476 -88393.2862 -52745.7875 309.8007 -12461.7716 -93.7981 454334.5855 10.3665 11.9311 SMD 1125500 -14.3353 -9.63055 -5.05785 0 0 -284.569 PRESSURE: 1125500 -11367.7 -209.091 793.431 -209.091 -11066.5 -63.9657 812.699 -58.6653 -12697.3 GPRESSURE: 1125500 1126.15 -168.22 491.411 -180.303 1229.64 -92.7291 263.101 -11.8008 -444.574 PRESSAVG: 1125500 670.934 -69.438 184.529 -69.438 745.634 28.9587 197.693 41.1648 -1345.37 GPRESSAVG: 1125500 673.417 -79.3881 183.679 -58.7296 738.97 21.2022 197.22 38.0869 -1346.24 ENERGY: 1125500 6382.0635 12285.1819 5032.2512 227.1367 -113697.2495 1421.3535 1.6563 0.0000 35400.7656 -52946.8408 310.1595 -88347.6063 -52760.1395 309.8106 -11710.5092 637.0734 454036.2150 23.7312 22.0472 SMD 1125600 -14.5549 -9.14614 -5.42671 0 0 -156.775 PRESSURE: 1125600 -12384.4 -270.878 624.2 -270.878 -11583.5 -228.177 634.173 -229.088 -13020.1 GPRESSURE: 1125600 124.826 -280.145 265.232 -142.894 469.527 -137.995 331.324 40.7409 -1051.26 PRESSAVG: 1125600 529.038 -209.402 333.209 -209.402 661.761 -30.0149 348.304 -29.2611 -1217.73 GPRESSAVG: 1125600 526.866 -209.35 336.171 -208.008 657.953 -31.8484 353.217 -10.6205 -1210.79 ENERGY: 1125600 6436.5019 12350.7260 5048.1360 240.8076 -113253.7570 1071.1348 1.1834 0.0000 35153.2448 -52952.0225 307.9909 -88105.2673 -52763.6658 310.5304 -12329.3368 -152.3013 454686.1944 -8.9757 -8.6572 SMD 1125700 -14.2193 -9.28568 -6.10443 0 -0 78.315 PRESSURE: 1125700 -12189.7 -299.749 419.672 -299.749 -11331.3 -372.405 428.768 -363.601 -13528.7 GPRESSURE: 1125700 97.7574 -162.506 273.025 -273.114 688.595 -234.438 204.811 -253.028 -1471.64 PRESSAVG: 1125700 548.254 -47.0013 232.963 -47.0013 679.556 35.5636 242.271 39.1436 -1241.93 GPRESSAVG: 1125700 553.526 -40.1172 231.75 -61.9176 686.966 49.5408 243.96 33.4502 -1246.81 ENERGY: 1125700 6448.5032 12152.0364 5034.5462 233.7596 -113087.8354 976.0513 2.5195 0.0000 35277.5635 -52962.8558 309.0801 -88240.4193 -52780.6977 309.6343 -12349.8980 -228.4293 455597.4416 -4.7049 -2.1061 SMD 1125800 -14.3695 -8.87796 -6.09475 0 -0 74.6023 PRESSURE: 1125800 -11741.6 121.234 473.121 121.234 -11536.7 61.8751 470.966 68.5458 -13925.4 GPRESSURE: 1125800 308.774 78.7568 296.521 54.7583 665.331 77.4967 380.035 -41.0299 -1778.13 PRESSAVG: 1125800 591.105 -97.0562 195.771 -97.0562 757.893 45.334 198.354 54.3722 -1263.71 GPRESSAVG: 1125800 588.991 -90.376 190.587 -89.061 762.078 33.9395 203.508 49.9011 -1267.46 ENERGY: 1125800 6452.3977 12240.4637 5057.7746 228.9762 -113218.4512 960.2873 1.5894 0.0000 35335.8503 -52941.1120 309.5907 -88276.9623 -52759.6284 309.7984 -12401.2187 -268.0072 454543.0136 28.4310 27.8698 SMD 1125900 -13.8152 -8.87573 -5.74412 0 0 -47.5506 PRESSURE: 1125900 -11878.3 -251.31 282.102 -251.31 -11887.2 -22.7166 282.987 -4.94989 -13895 GPRESSURE: 1125900 155.166 -50.9903 345.691 -207.419 316.307 304.829 65.2484 42.5516 -1715.06 PRESSAVG: 1125900 606.853 -16.3751 229.756 -16.3751 496.091 40.0295 225.442 49.1722 -1117.69 GPRESSAVG: 1125900 605.847 -30.5012 236.557 -19.3346 498.163 45.6274 213.059 47.1853 -1113.03 ENERGY: 1125900 6393.5891 12192.9171 5082.1765 228.1217 -113203.6543 934.4354 2.2814 0.0000 35233.8154 -53136.3178 308.6968 -88370.1332 -52942.5900 309.0198 -12553.4929 -414.5274 455386.5755 -4.9153 -3.0072 SMD 1126000 -13.7326 -8.86677 -5.44326 0 0 -152.416 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1126000 -11416.9 -257.155 456.017 -257.155 -11078.7 -115.534 449.173 -91.2343 -13217 GPRESSURE: 1126000 945.095 -8.85017 228.846 -108.994 1028.79 -109.466 245.653 -90.3455 -990.3 PRESSAVG: 1126000 604.356 55.202 276.803 55.202 627.704 -75.0146 275.789 -53.7471 -1192.89 GPRESSAVG: 1126000 607.314 55.5359 278.263 60.4755 623.944 -60.6925 267.962 -52.8847 -1190.64 TIMING: 1126000 CPU: 25703.1, 0.022803/step Wall: 25703.1, 0.022803/step, 30.8728 hours remaining, 176.097656 MB of memory 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 6440.9032 12288.1081 5070.8406 251.9294 -113045.6476 892.6774 2.5448 0.0000 35000.2482 -53098.3960 306.6504 -88098.6442 -52911.3900 308.3747 -11904.1938 327.8622 455711.1968 13.0565 13.5384 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 -14.2261 -8.97082 -5.57946 0 0 -105.45 PRESSURE: 1126100 -12245.7 446.694 401.664 446.694 -11993.1 -105.664 399.55 -93.9214 -14713.9 GPRESSURE: 1126100 129.919 399.956 287.438 251.193 471.918 -142.515 273.323 -105.726 -2369.59 PRESSAVG: 1126100 643.673 70.5362 347.044 70.5362 670.074 -29.8149 340.212 -13.9199 -1253.9 GPRESSAVG: 1126100 649.592 74.7355 332.896 71.5124 658.916 -48.7725 352.893 -8.55678 -1253.63 ENERGY: 1126100 6527.3226 12287.2531 5026.9786 242.7994 -113262.7082 885.2016 0.9849 0.0000 35164.6383 -53127.5299 308.0907 -88292.1681 -52941.1070 308.4176 -12984.2378 -589.2507 455441.0300 19.9485 18.2940 SMD 1126200 -14.4655 -9.3359 -5.59452 0 0 -100.563 PRESSURE: 1126200 -11371.7 14.5899 389.771 14.5899 -11279.7 -32.379 398.354 -9.83047 -13374.6 GPRESSURE: 1126200 898.455 -7.01067 246.091 25.9458 898.303 77.0573 260.434 -112.703 -887.634 PRESSAVG: 1126200 755.384 49.076 175.238 49.076 540.051 -92.6718 183.262 -76.8003 -1327.67 GPRESSAVG: 1126200 744.367 48.53 184.157 50.5631 550.588 -85.1769 173.274 -76.9425 -1331.63 ENERGY: 1126200 6426.2494 12391.4627 5044.5908 239.8734 -113297.1786 935.8088 3.0224 0.0000 35207.3310 -53048.8402 308.4647 -88256.1712 -52861.3024 309.1530 -12008.6758 303.0414 454142.4657 -10.7446 -12.2234 SMD 1126300 -14.8131 -9.46595 -5.46287 0 0 -146.647 PRESSURE: 1126300 -11638 -125.979 801.997 -125.979 -11734.8 125.697 802.193 159.107 -14204.3 GPRESSURE: 1126300 579.574 -94.4531 640.8 -215.234 592.982 -48.4008 515.637 27.574 -1762.66 PRESSAVG: 1126300 666.214 77.8919 225.102 77.8919 706.932 -50.3155 228.17 -21.4646 -1266.92 GPRESSAVG: 1126300 660.557 76.8225 225.382 78.3665 700.834 -57.2452 233.22 -24.9994 -1263.27 ENERGY: 1126300 6420.0436 12305.0542 5028.2669 245.1352 -113607.7486 1192.6146 5.9886 0.0000 35317.0327 -53093.6128 309.4259 -88410.6455 -52903.7617 310.2165 -12525.7130 -196.7006 454735.6859 35.4080 32.7074 SMD 1126400 -14.5848 -9.57365 -5.4428 0 0 -153.964 PRESSURE: 1126400 -11448.6 346.764 706.734 346.764 -11327.7 -20.2969 708.461 7.13228 -13426 GPRESSURE: 1126400 911.51 186.948 508.99 128.775 879.405 -45.4814 666.628 232.567 -1214.69 PRESSAVG: 1126400 681.693 69.1267 280.972 69.1267 641.781 -18.4169 280.029 11.1782 -1412.11 GPRESSAVG: 1126400 685.719 66.3356 279.904 72.7105 636.615 -19.6025 290.929 18.4757 -1415.21 ENERGY: 1126400 6372.1947 12342.1943 4974.3075 248.1437 -113387.5338 1069.6059 2.8199 0.0000 35206.6927 -53171.5750 308.4591 -88378.2678 -52986.5900 309.0088 -12067.4313 192.0764 454065.0256 -29.5445 -30.9574 SMD 1126500 -14.1323 -9.51397 -5.71392 0 0 -60.126 PRESSURE: 1126500 -11045.6 -389.179 212.857 -389.179 -11229.3 -403.661 217.834 -384.76 -13407.1 GPRESSURE: 1126500 924.902 -133.984 220.696 -171.665 819.188 -151.582 187.271 -270.73 -1296.87 PRESSAVG: 1126500 739.619 -34.4095 340.143 -34.4095 726.857 -95.1675 344.331 -71.5024 -1425.88 GPRESSAVG: 1126500 742.701 -19.0304 348.808 -33.9779 724.394 -95.6221 335.742 -70.1004 -1428.2 ENERGY: 1126500 6272.6313 12451.4705 4979.7770 238.2369 -113329.8968 1050.4766 1.8131 0.0000 35212.4594 -53123.0320 308.5097 -88335.4914 -52926.4524 309.5721 -11893.9974 149.0723 454382.4080 13.5318 12.9651 SMD 1126600 -13.8289 -9.35745 -5.75963 0 0 -44.5944 PRESSURE: 1126600 -10796.3 -265.079 397.61 -265.079 -11505.9 -169.244 407.033 -151.957 -13214.8 GPRESSURE: 1126600 1305.33 -48.393 455.736 -328.301 691.245 11.1266 347.006 -109.672 -999.138 PRESSAVG: 1126600 747.721 -67.0417 317.447 -67.0417 659.715 -130.526 325.772 -115.091 -1423.73 GPRESSAVG: 1126600 741.047 -71.9005 317.769 -71.6444 674.569 -121.766 321.351 -116.868 -1422.89 ENERGY: 1126600 6442.0194 12262.3853 5024.0045 242.2758 -113733.4166 1463.0782 1.7440 0.0000 35171.4924 -53126.4169 308.1507 -88297.9092 -52938.7428 309.4759 -11839.0058 332.4774 453480.7396 -5.4328 -2.4237 SMD 1126700 -14.3887 -9.58868 -5.27616 0 0 -212.898 PRESSURE: 1126700 -10823.2 58.6179 56.2398 58.6179 -11680.1 -590.757 69.4265 -581.323 -13336.6 GPRESSURE: 1126700 1293.79 149.88 58.1318 38.2464 593.691 -418.996 119.186 -178.423 -961.633 PRESSAVG: 1126700 843.33 -37.6559 358.777 -37.6559 656.254 -157.965 371.051 -144.135 -1530.99 GPRESSAVG: 1126700 850.808 -41.7607 348.51 -35.4138 656.081 -163.172 372.213 -140.414 -1527.11 ENERGY: 1126700 6436.9743 12330.7066 4973.5216 232.9313 -113447.4945 1242.7916 1.8456 0.0000 35127.5007 -53101.2227 307.7653 -88228.7234 -52918.1363 309.1019 -11946.6187 308.6150 453428.9381 -10.4680 -6.7398 SMD 1126800 -14.6601 -9.99267 -5.10607 0 0 -272.333 PRESSURE: 1126800 -10915.8 -212.468 455.231 -212.468 -11446.8 -460.337 470.024 -446.267 -13450.8 GPRESSURE: 1126800 908.427 -51.6607 428.041 -216.924 776.495 -309.975 137.049 -120.706 -1284.71 PRESSAVG: 1126800 964.261 11.5649 184.26 11.5649 613.509 -165.465 197.434 -149.875 -1487.31 GPRESSAVG: 1126800 961.009 14.5898 199.765 0.347967 612.687 -160.108 202.72 -154.727 -1489.42 ENERGY: 1126800 6302.4667 12293.1152 4970.9511 234.0612 -113322.7939 1190.5136 2.9497 0.0000 35228.9502 -53099.7862 308.6542 -88328.7365 -52911.6955 308.6473 -11937.7666 133.4036 453908.0678 30.1534 28.0929 SMD 1126900 -14.8443 -9.49998 -5.49372 0 0 -138.013 PRESSURE: 1126900 -11241.9 -156.618 84.6138 -156.618 -11968.6 -601.104 97.7191 -589.619 -13745.7 GPRESSURE: 1126900 720.693 116.712 -60.8615 -49.0726 476.504 -322.788 13.2293 -398.739 -1648.5 PRESSAVG: 1126900 840.393 -16.3704 179.306 -16.3704 630.901 -127.386 193.828 -113.994 -1457.7 GPRESSAVG: 1126900 837.094 -18.9341 165.751 -10.5462 633.656 -132.926 185.115 -110.604 -1454.75 ENERGY: 1126900 6424.3091 12185.5736 5016.0244 254.9048 -113078.9515 852.2981 2.2189 0.0000 35256.8520 -53086.7705 308.8986 -88343.6225 -52900.9788 309.3962 -12318.7103 -150.4360 453741.5193 4.5320 5.3322 SMD 1127000 -14.9452 -9.24035 -5.90428 0 -0 4.26746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1127000 -11466.1 -153.694 -63.5444 -153.694 -11780.3 -230.506 -51.1971 -224.013 -13483.6 GPRESSURE: 1127000 1034.78 94.1475 41.1378 -4.32317 997.671 -70.2834 -57.3882 -171.208 -902.124 PRESSAVG: 1127000 777.34 -27.5638 104.148 -27.5638 563.643 -212.44 119.204 -206.246 -1418.46 GPRESSAVG: 1127000 784.364 -20.2232 107.195 -12.4084 559.937 -207.758 129.107 -209.066 -1418.08 TIMING: 1127000 CPU: 25726, 0.0228417/step Wall: 25726, 0.0228417/step, 30.9188 hours remaining, 176.097656 MB of memory 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 6413.6129 12198.0942 5044.7669 246.4709 -113387.1949 1211.7358 1.5596 0.0000 35250.5503 -53020.4042 308.8434 -88270.9545 -52834.1016 309.2542 -12243.3435 376.7764 453344.3785 -25.8242 -24.5925 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 -14.5421 -9.4147 -5.8272 0 0 -22.8596 PRESSURE: 1127100 -11918.3 -191.685 -81.703 -191.685 -12388.4 -76.9923 -71.9972 -70.879 -14366.2 GPRESSURE: 1127100 355.021 -269.377 226.914 -195.321 293.536 -149.406 95.9413 -34.0831 -1827.64 PRESSAVG: 1127100 862.442 12.6555 107.698 12.6555 558.671 -101.989 117.402 -97.3692 -1336.61 GPRESSAVG: 1127100 854.827 7.71281 115.9 -11.441 562.705 -113.712 117.056 -97.5861 -1331.54 ENERGY: 1127100 6398.1304 12258.1202 5016.5119 260.5540 -113231.5359 993.2341 1.7223 0.0000 35285.7549 -53017.5081 309.1518 -88303.2630 -52829.2644 308.9217 -12890.9725 -393.0273 453827.1119 28.1675 28.6628 SMD 1127200 -14.576 -9.85888 -5.65419 0 0 -83.3099 PRESSURE: 1127200 -11684.1 -320.893 -111.888 -320.893 -11971.8 2.1783 -104.955 16.2887 -14092.8 GPRESSURE: 1127200 466.1 -240.449 32.1682 -234.834 370.755 26.8051 211.105 -156.409 -1875.57 PRESSAVG: 1127200 762.969 13.593 88.3677 13.593 538.553 -140.206 98.6803 -131.204 -1318.24 GPRESSAVG: 1127200 759.331 12.7799 85.3608 16.6366 527.778 -127.983 108.566 -131.107 -1325.75 ENERGY: 1127200 6386.6994 12352.2765 5033.0858 242.5767 -112844.1485 705.2458 2.6516 0.0000 35073.1459 -53048.4668 307.2891 -88121.6126 -52865.6737 309.0371 -12582.8990 -346.2369 454241.8218 -5.5718 -12.8791 SMD 1127300 -14.5575 -9.76683 -5.32556 0 0 -197.821 PRESSURE: 1127300 -11409.5 -178.812 111.503 -178.812 -11704.8 139.479 116.01 160.35 -13398.2 GPRESSURE: 1127300 759.725 9.58402 83.7594 -161.555 671.445 233.064 120.302 310.69 -1207.7 PRESSAVG: 1127300 736.269 -14.8225 162.905 -14.8225 552.805 -74.4022 169.189 -57.1097 -1256.9 GPRESSAVG: 1127300 745.571 -10.109 166.312 -8.90073 545.166 -75.7659 161.826 -64.9261 -1261.73 ENERGY: 1127300 6328.2002 12132.2133 5066.2535 237.5323 -113532.4657 1256.3214 1.6363 0.0000 35530.1296 -52980.1791 311.2929 -88510.3087 -52788.9427 309.1461 -12170.8151 74.4909 452842.8562 10.7244 9.6675 SMD 1127400 -14.4716 -9.87498 -5.52131 0 0 -130.165 PRESSURE: 1127400 -11091.9 -144.663 68.7565 -144.663 -11503.4 -31.233 75.7276 -6.45933 -13283.3 GPRESSURE: 1127400 627.899 35.7502 86.2461 -65.1736 641.413 137.143 37.5213 26.5853 -1342.73 PRESSAVG: 1127400 687.224 24.3363 116.15 24.3363 636.196 -19.165 119.253 7.08722 -1442.1 GPRESSAVG: 1127400 681.344 19.0202 117.767 18.3793 643.551 -12.1087 107.64 14.6248 -1440.23 ENERGY: 1127400 6417.8719 12298.2750 5071.9230 252.7999 -113484.8489 1154.4360 2.2493 0.0000 35291.0969 -52996.1969 309.1986 -88287.2938 -52808.6512 309.8926 -11959.5042 -24.4723 453762.9202 -39.5616 -38.4440 SMD 1127500 -14.4528 -9.73725 -5.94515 0 -0 16.7283 PRESSURE: 1127500 -10973.3 -284.755 213.76 -284.755 -11290.7 233.758 228.098 248.871 -13508.9 GPRESSURE: 1127500 907.349 -316.82 247.723 -319.116 819.281 142.207 264.692 218.039 -1510.13 PRESSAVG: 1127500 715.487 -109.334 148.358 -109.334 591.06 68.0028 158.427 86.2616 -1298.12 GPRESSAVG: 1127500 719.977 -110.946 134.988 -105.499 594.225 54.6892 164.052 86.2496 -1296.69 ENERGY: 1127500 6458.2797 12119.1614 5069.0716 251.1314 -113311.2762 1135.0369 3.0721 0.0000 35375.2009 -52900.3222 309.9355 -88275.5231 -52712.5859 309.8278 -11924.3118 72.1670 454093.5409 2.8076 5.8370 SMD 1127600 -14.1906 -9.6147 -6.1645 0 -0 92.5805 PRESSURE: 1127600 -11379.6 72.8548 116.514 72.8548 -11460.7 304.198 131.706 306.009 -13192.5 GPRESSURE: 1127600 860.236 -12.6543 -17.9051 -24.667 754.995 149.722 262.311 136.868 -1082.47 PRESSAVG: 1127600 587.381 -59.4073 113.086 -59.4073 696.975 -10.9124 126.003 0.606384 -1351.09 GPRESSAVG: 1127600 588.42 -53.23 108.474 -63.9873 696.143 -9.27612 136.224 -1.69206 -1336.46 ENERGY: 1127600 6385.0070 12286.9982 5025.3977 253.7453 -113478.4517 1377.8984 2.6500 0.0000 35193.4277 -52953.3276 308.3429 -88146.7553 -52767.9083 309.4759 -12010.9358 177.5854 454414.1010 -22.2441 -17.2999 SMD 1127700 -13.6003 -9.11449 -5.90044 0 -0 0.500913 PRESSURE: 1127700 -11320.7 111.824 -179.726 111.824 -11108.6 20.8813 -152.966 22.6694 -13266.7 GPRESSURE: 1127700 1028.59 109.265 58.7442 8.37715 1081.17 48.9621 -12.4798 123.742 -918.5 PRESSAVG: 1127700 703.056 -77.7946 147.577 -77.7946 577.798 66.8084 171.717 65.1564 -1284.72 GPRESSAVG: 1127700 706.467 -73.1689 153.073 -76.073 579.822 68.6918 161.669 66.5904 -1288.01 ENERGY: 1127700 6436.6883 12151.2488 5069.4154 231.3790 -113370.2621 1218.1739 3.8074 0.0000 35303.4569 -52956.0924 309.3069 -88259.5493 -52773.5553 309.2914 -11898.6568 397.0855 454828.6896 -1.2898 -0.5738 SMD 1127800 -13.8225 -9.25136 -5.73094 0 0 -58.729 PRESSURE: 1127800 -11574.6 -261.344 191.505 -261.344 -11910.8 -165.324 202.764 -167.8 -13257.1 GPRESSURE: 1127800 680.112 -117.902 202.391 -233.53 591.167 -132.412 139.115 -146.619 -995.519 PRESSAVG: 1127800 734.925 -123.634 8.56759 -123.634 535.978 -34.3199 26.6837 -36.7523 -1375.57 GPRESSAVG: 1127800 734.704 -121.828 4.50722 -119.906 543.581 -34.5511 34.8486 -39.7625 -1381.16 ENERGY: 1127800 6382.3636 12333.8829 5037.9159 248.8691 -113456.0870 1272.5973 1.8565 0.0000 35312.3779 -52866.2238 309.3851 -88178.6017 -52685.6981 309.6202 -12247.4810 91.9201 454684.6600 -34.8902 -34.2931 SMD 1127900 -14.2746 -9.59099 -5.74294 0 0 -54.9099 PRESSURE: 1127900 -12396.5 138.432 460.237 138.432 -12501.3 -179.184 474.562 -180.947 -14373.6 GPRESSURE: 1127900 -69.5305 224.109 189.193 173.214 2.18266 -235.112 315 38.6404 -1958.43 PRESSAVG: 1127900 652.272 -8.33626 122.889 -8.33626 603.868 -176.49 134.39 -178.669 -1203.55 GPRESSAVG: 1127900 652.59 -7.78472 124.974 -15.999 598.868 -177.252 122.022 -176.924 -1211.02 ENERGY: 1127900 6345.4016 12351.9952 5041.8559 243.4388 -113177.6757 1076.1073 2.6133 0.0000 35204.4376 -52911.8260 308.4394 -88116.2637 -52722.5559 310.2558 -13090.4779 -675.2582 455261.1290 17.5315 13.4810 SMD 1128000 -14.7681 -9.89682 -5.61464 0 0 -99.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1128000 -11117.5 -93.1695 179.299 -93.1695 -11950 -204.243 197.638 -201.136 -13286.1 GPRESSURE: 1128000 911.847 -48.8709 198.87 11.9129 688.402 -100.102 244.61 -76.8756 -1017.7 PRESSAVG: 1128000 711.858 -39.8102 80.32 -39.8102 561.01 -21.4902 98.4421 -20.9931 -1220.3 GPRESSAVG: 1128000 702.021 -56.0287 83.6703 -22.9595 562.98 -15.3029 100.656 -24.5779 -1222.45 TIMING: 1128000 CPU: 25748.9, 0.0229051/step Wall: 25748.9, 0.0229051/step, 30.9983 hours remaining, 176.097656 MB of memory 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 6392.5299 12321.1883 5016.7760 253.2856 -113119.0600 1100.5578 2.2151 0.0000 35120.4474 -52912.0599 307.7035 -88032.5073 -52728.2589 308.6316 -12117.8699 194.1823 455069.9428 17.5240 14.1822 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 -14.713 -10.2474 -5.49024 0 0 -143.392 PRESSURE: 1128100 -11135 -294.581 28.6975 -294.581 -11414.8 -60.1744 41.361 -46.4393 -12879.5 GPRESSURE: 1128100 1024.63 -135.636 17.8696 3.54542 939.601 -102.332 97.9421 -128.032 -923.677 PRESSAVG: 1128100 657.981 -16.7993 134.238 -16.7993 509.547 -33.4654 147.957 -26.9191 -1229.37 GPRESSAVG: 1128100 660.632 -11.4407 134.559 -26.4776 500.021 -35.1458 158.146 -31.8226 -1225.02 ENERGY: 1128100 6317.1952 12304.2816 5062.5100 254.5032 -113277.0899 1089.6748 2.0326 0.0000 35309.9401 -52936.9524 309.3637 -88246.8924 -52755.6852 309.3682 -11809.7938 346.8518 455214.2845 -20.6146 -21.4563 SMD 1128200 -14.7779 -9.86214 -5.70625 0 0 -68.6987 PRESSURE: 1128200 -11217.4 153.228 25.0165 153.228 -11129.3 73.8969 36.2068 94.8227 -12646.9 GPRESSURE: 1128200 1019.55 215.398 172.945 103.924 959.519 33.1778 108.223 16.3173 -828.05 PRESSAVG: 1128200 670.531 -51.4232 150.861 -51.4232 571.816 -18.1879 162.948 1.176 -1194.47 GPRESSAVG: 1128200 672.633 -52.2813 149.233 -53.712 576.926 -15.0182 155.418 4.46742 -1198.14 ENERGY: 1128200 6419.2157 12177.8529 5053.7073 267.0336 -113573.0831 1425.2595 3.0344 0.0000 35301.7225 -52925.2572 309.2917 -88226.9797 -52739.9422 309.8577 -11664.5026 383.6732 454428.5509 15.9584 17.1405 LDB: ============= START OF LOAD BALANCING ============== 25762.1 LDB: ============== END OF LOAD BALANCING =============== 25762.1 SMD 1128300 -14.5063 -9.50701 -5.9527 0 -0 16.5704 PRESSURE: 1128300 -11356 -133.735 174.847 -133.735 -11175.9 -256.456 187.576 -232.493 -12926.6 GPRESSURE: 1128300 937.293 40.8318 248.92 56.2385 786.242 -171.111 102.094 62.3248 -849.377 PRESSAVG: 1128300 661.768 -73.8807 116.627 -73.8807 648.335 17.0193 127.471 40.9178 -1362.02 GPRESSAVG: 1128300 664.114 -70.072 122.663 -67.6438 643.098 17.6364 123.755 47.6895 -1351.95 ENERGY: 1128300 6458.8141 12328.6415 5084.1320 265.9417 -113325.5206 1110.8610 4.1097 0.0000 35103.4212 -52969.5995 307.5543 -88073.0207 -52788.3003 309.6096 -11819.4842 291.3860 455698.9611 -17.3056 -14.9115 LDB: ============= START OF LOAD BALANCING ============== 25764.4 LDB: TIME 25764.4 LOAD: AVG 1.57535 MAX 1.61395 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29576 LDB: TIME 25764.4 LOAD: AVG 1.57535 MAX 1.61395 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29576 LDB: ============== END OF LOAD BALANCING =============== 25764.4 SMD 1128400 -14.2193 -8.77607 -5.79573 0 0 -38.3063 PRESSURE: 1128400 -11915.8 -23.8181 112.237 -23.8181 -11697.4 170.407 130.443 185.828 -13590.3 GPRESSURE: 1128400 401.158 87.3261 56.2334 171.233 364.453 218.948 246.254 169.746 -1492.09 PRESSAVG: 1128400 653.311 -98.8537 79.5877 -98.8537 556.524 -20.3789 95.3526 -2.02488 -1224.84 GPRESSAVG: 1128400 661.649 -91.1136 75.2598 -115.989 561.5 -28.2836 110.681 -4.08565 -1222.54 ENERGY: 1128400 6427.5817 12177.9990 5008.6216 249.4801 -113154.3186 962.0335 3.3333 0.0000 35326.3056 -52998.9638 309.5071 -88325.2694 -52808.8862 309.5014 -12401.1828 -242.1581 456714.0113 -5.0029 0.2019 SMD 1128500 -14.2522 -8.80114 -5.78939 0 0 -40.8586 PRESSURE: 1128500 -11913.7 -136.426 33.1857 -136.426 -11847.2 204.348 43.0358 218.547 -14110.9 GPRESSURE: 1128500 711.898 -117.221 -112.71 -203.838 491.046 237.808 -31.5857 40.1914 -1556.19 PRESSAVG: 1128500 735.084 -85.7877 183.343 -85.7877 678.192 31.2479 197.532 46.5656 -1402.12 GPRESSAVG: 1128500 724.385 -101.046 186.023 -76.6901 688.509 40.0312 192.515 45.669 -1409.4 ENERGY: 1128500 6388.5100 12268.8313 5065.8455 260.0351 -113387.3694 1091.7472 2.2185 0.0000 35162.6835 -53147.4982 308.0736 -88310.1818 -52952.3726 308.9113 -12623.8988 -117.7479 454925.5546 3.7179 1.1656 SMD 1128600 -14.5939 -9.58885 -5.87874 0 0 -10.1636 PRESSURE: 1128600 -11960 -340.447 -81.3467 -340.447 -11273.1 490.731 -75.4911 504.19 -13923.1 GPRESSURE: 1128600 793.089 -146.434 -62.1159 -351.282 770.831 353.674 110.372 274.195 -1495.55 PRESSAVG: 1128600 570.276 -132.645 134.982 -132.645 820.671 20.5724 141.501 36.4024 -1308.06 GPRESSAVG: 1128600 579.266 -127.515 133.816 -132.819 810.609 13.3307 143.063 33.318 -1312.94 ENERGY: 1128600 6365.7314 12196.8926 4997.9764 256.1841 -113375.4848 1103.6845 2.0632 0.0000 35229.4597 -53223.4930 308.6586 -88452.9526 -53039.8106 309.1819 -12385.3749 22.7907 454118.4768 27.6273 25.6432 SMD 1128700 -15.0079 -9.6571 -5.58544 0 0 -112.403 PRESSURE: 1128700 -11417.2 -272.678 81.1957 -272.678 -11352.4 204.299 94.1479 213.197 -12649.5 GPRESSURE: 1128700 932.96 -207.278 66.8564 -52.4197 1111.97 325.742 220.567 404.735 -829.43 PRESSAVG: 1128700 575.708 -92.1403 91.7297 -92.1403 599.241 43.8548 100.229 54.8555 -1275.77 GPRESSAVG: 1128700 561.572 -96.8642 94.752 -84.6672 599.037 45.7335 88.5928 61.1487 -1271.4 ENERGY: 1128700 6383.4253 12185.4788 5026.4338 237.4349 -113710.0570 1338.8726 2.3419 0.0000 35297.2592 -53238.8107 309.2526 -88536.0698 -53052.8004 308.6915 -11806.3680 405.1656 454668.2965 -33.6055 -36.9287 SMD 1128800 -14.663 -9.39881 -5.50009 0 0 -142.401 PRESSURE: 1128800 -11027.5 475.786 -0.464145 475.786 -11666.1 228.94 11.1396 234.071 -12867 GPRESSURE: 1128800 1054.4 252.96 -22.8417 326.101 765.392 85.8699 -9.8505 145.938 -949.386 PRESSAVG: 1128800 542.544 26.6152 100.582 26.6152 571.143 85.7408 114.582 90.7138 -1177.95 GPRESSAVG: 1128800 540.282 15.417 91.135 37.2032 570.067 96.2622 118.793 72.5398 -1177.9 ENERGY: 1128800 6377.6681 12307.1262 5048.1881 247.9441 -113602.9131 1256.3626 2.7455 0.0000 35090.0218 -53272.8566 307.4369 -88362.8785 -53086.9201 308.3434 -11853.5522 290.1363 454258.2576 -21.4196 -22.5172 SMD 1128900 -14.3545 -9.42754 -5.47498 0 0 -151.471 PRESSURE: 1128900 -11413.7 480.727 16.254 480.727 -11945.6 255.224 23.3356 261.325 -13769.9 GPRESSURE: 1128900 659.418 174.129 -86.0492 147.516 330.346 95.7462 40.2479 183.524 -1782.15 PRESSAVG: 1128900 688.572 72.0061 123.191 72.0061 693.99 100.065 130.225 105.911 -1370.06 GPRESSAVG: 1128900 698.033 83.6533 122.966 51.2748 694.08 87.5089 132.115 112.788 -1370.43 ENERGY: 1128900 6250.5740 12254.1612 5016.4103 249.7764 -113342.1714 1003.0298 1.6393 0.0000 35225.1161 -53341.4642 308.6206 -88566.5803 -53149.5580 308.7473 -12376.4191 -264.1273 453924.1128 4.1675 7.2280 SMD 1129000 -14.5214 -9.81699 -5.64789 0 0 -91.7499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1129000 -11185.1 525.365 -441.545 525.365 -11323.5 -267.65 -426.475 -260.539 -12756.7 GPRESSURE: 1129000 851.045 232.592 -288.326 398.463 902.616 -161.066 -212.6 -149.294 -829.872 PRESSAVG: 1129000 714.247 16.8783 5.90217 16.8783 690.571 -89.2758 16.7183 -81.9059 -1400.82 GPRESSAVG: 1129000 711.364 26.5139 23.4118 19.6583 690.455 -93.2991 20.1243 -71.143 -1391.35 TIMING: 1129000 CPU: 25771.8, 0.022889/step Wall: 25771.8, 0.022889/step, 30.97 hours remaining, 176.097656 MB of memory 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 6249.2395 12210.3710 5010.6485 258.9135 -113327.9256 1140.5728 1.5525 0.0000 35164.9979 -53291.6300 308.0938 -88456.6279 -53109.3060 308.8156 -11755.0964 307.9293 454571.8701 1.3324 3.4885 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 -14.515 -9.74321 -5.76956 0 0 -49.829 PRESSURE: 1129100 -11804.7 -16.9584 -225.114 -16.9584 -11816.9 39.5641 -214.369 48.8108 -13457.1 GPRESSURE: 1129100 377.693 182.853 -117.9 108.638 587.589 -7.78987 -132.618 -8.1544 -1234.05 PRESSAVG: 1129100 572.928 148.317 47.7981 148.317 747.438 34.2518 59.9772 42.215 -1313.08 GPRESSAVG: 1129100 583.327 133.321 43.0878 165.038 750.078 36.5587 69.9179 37.1859 -1313.9 ENERGY: 1129100 6318.3900 12183.0954 5084.1292 246.1493 -113422.6832 1281.4935 1.2241 0.0000 35001.1677 -53307.0339 306.6585 -88308.2016 -53114.8531 307.9962 -12359.5592 -89.5897 454967.0629 2.4290 6.5031 SMD 1129200 -14.0543 -9.67449 -5.40911 0 0 -175.397 PRESSURE: 1129200 -11817.9 -116.581 314.343 -116.581 -11672.7 -51.0606 326.562 -48.5901 -13659.8 GPRESSURE: 1129200 334.742 166.329 240.697 156.008 644.214 -245.655 221.521 -157.583 -1438.04 PRESSAVG: 1129200 652.596 63.2181 57.6246 63.2181 723.844 -51.4133 69.8661 -47.6288 -1281.9 GPRESSAVG: 1129200 641.325 75.9047 53.8196 53.3903 719.207 -43.722 57.5419 -51.0816 -1287.4 ENERGY: 1129200 6345.0280 12277.7447 5026.0945 268.3364 -113278.2989 1089.0068 1.3204 0.0000 34985.1552 -53285.6128 306.5182 -88270.7680 -53105.0549 308.4002 -12383.4552 -153.0293 454707.6364 31.5131 24.3760 SMD 1129300 -13.7612 -9.05564 -5.51773 0 0 -138.01 PRESSURE: 1129300 -11546.5 59.415 16.5246 59.415 -11297.1 86.6872 16.4475 88.2504 -13450.7 GPRESSURE: 1129300 941.032 -99.6546 200.191 -110.723 1197.82 -25.1595 7.12542 -166.126 -1106.68 PRESSAVG: 1129300 689.078 47.4132 116.466 47.4132 747.629 15.9921 125.888 16.3292 -1446.38 GPRESSAVG: 1129300 702.178 32.4389 108.49 49.9377 739.576 17.335 114.055 24.5446 -1448.87 ENERGY: 1129300 6335.7694 12111.3346 5041.3560 250.6292 -113535.2424 1325.5523 0.6634 0.0000 35203.2061 -53266.7313 308.4286 -88469.9375 -53085.1969 308.6570 -12098.0746 344.0575 452943.3598 -3.2248 -2.3736 SMD 1129400 -14.0713 -9.13096 -6.03768 0 -0 42.2718 PRESSURE: 1129400 -11719.8 110.202 -161.485 110.202 -12292.5 -141.865 -163.251 -143.14 -14080.3 GPRESSURE: 1129400 454.473 -12.7322 -41.2737 -22.1716 79.4581 -169.81 -80.6071 -130.213 -1992.75 PRESSAVG: 1129400 654.17 6.5137 62.9298 6.5137 705.374 21.1081 63.4105 22.163 -1346.73 GPRESSAVG: 1129400 641.599 14.8991 67.5492 -3.47968 713.539 16.3125 72.8051 22.8466 -1352.79 ENERGY: 1129400 6314.6693 12189.1316 5004.8913 258.7023 -113036.0612 793.8707 1.2052 0.0000 35178.4066 -53295.1842 308.2113 -88473.5908 -53109.1820 308.3685 -12697.5091 -486.2719 453732.1162 4.2710 0.7828 SMD 1129500 -13.9961 -9.32136 -5.99685 0 -0 27.7407 PRESSURE: 1129500 -10329.5 -73.941 -22.1262 -73.941 -11665.7 -87.543 -26.0613 -88.3117 -12912.5 GPRESSURE: 1129500 1572.02 -145.101 103.242 -55.8525 920.865 -152.786 145.396 -23.4605 -972.213 PRESSAVG: 1129500 658.175 12.0448 66.2349 12.0448 688.959 27.4548 62.2984 25.2501 -1292.49 GPRESSAVG: 1129500 653.871 5.78926 68.8764 20.1952 695.934 26.7986 63.3796 21.0874 -1286.97 ENERGY: 1129500 6333.4210 12144.5937 5043.7285 237.5207 -113636.2810 1206.2751 1.4570 0.0000 35379.4359 -53289.8491 309.9726 -88669.2850 -53102.6596 308.4086 -11635.8813 506.8905 453038.3686 18.2131 20.9440 SMD 1129600 -14.4637 -9.38366 -5.63837 0 0 -97.1407 PRESSURE: 1129600 -11561.8 -73.7885 -46.2979 -73.7885 -12276 4.9162 -45.8667 10.7231 -13408 GPRESSURE: 1129600 449.821 32.8313 23.9634 6.16968 111.7 -86.215 20.1851 -276.788 -1446.98 PRESSAVG: 1129600 671.816 -14.0419 107.102 -14.0419 658.012 62.9354 104.807 62.4263 -1300.02 GPRESSAVG: 1129600 676.774 -6.67585 108.407 -15.3739 656.45 62.7231 109.247 63.1736 -1298.51 ENERGY: 1129600 6437.0282 12211.4845 5059.1842 229.2204 -113177.0781 854.6457 1.2389 0.0000 35095.5577 -53288.7185 307.4854 -88384.2761 -53106.4534 308.1272 -12415.2472 -295.1517 454233.9518 9.9369 11.5703 SMD 1129700 -14.5194 -9.45474 -5.42255 0 0 -172.463 PRESSURE: 1129700 -10723.3 181.283 369.049 181.283 -11568.3 106.263 375.48 120.27 -13126.6 GPRESSURE: 1129700 962.37 119.784 420.39 100.226 823.383 -124.748 204.886 -75.1476 -888.06 PRESSAVG: 1129700 753.319 30.7852 112.091 30.7852 595.38 -47.3404 116.87 -36.7694 -1315.1 GPRESSAVG: 1129700 753.058 28.1874 92.0831 32.9318 596.076 -49.7508 114.191 -34.7663 -1307.26 ENERGY: 1129700 6340.5946 12006.2325 5059.9088 244.8174 -113405.2572 1069.3648 1.3272 0.0000 35357.0295 -53325.9824 309.7763 -88683.0119 -53142.9758 308.7121 -11806.0657 299.2312 454763.2441 11.1994 13.9592 SMD 1129800 -14.3891 -9.69764 -5.45517 0 0 -161.478 PRESSURE: 1129800 -11280.2 -189.245 42.9376 -189.245 -11556.3 174.557 49.8926 183.93 -13275 GPRESSURE: 1129800 793.028 -298.508 44.9571 -75.6221 623.3 -143.927 82.5125 151.21 -1152.1 PRESSAVG: 1129800 723.173 -20.1508 159.03 -20.1508 512.445 27.3182 167.544 38.2173 -1237.46 GPRESSAVG: 1129800 727.254 -17.906 177.863 -17.0982 515.963 34.7384 162.902 30.1967 -1237.62 ENERGY: 1129800 6359.5675 12265.9285 4991.3539 232.1118 -113399.6283 1111.2525 1.0045 0.0000 35012.2971 -53426.1124 306.7560 -88438.4095 -53243.9231 307.2854 -12037.1728 88.0754 454469.3659 -0.6134 1.8672 SMD 1129900 -14.0289 -9.54455 -5.51453 0 0 -141.205 PRESSURE: 1129900 -11702.9 -403.943 15.3069 -403.943 -11773 -72.0679 19.241 -56.4898 -13990.2 GPRESSURE: 1129900 619.753 -294.864 197.202 -110.491 479.342 53.0773 207.759 -208.424 -1835.06 PRESSAVG: 1129900 751.479 -20.7831 1.2244 -20.7831 586.2 61.4415 6.31444 73.6214 -1287.22 GPRESSAVG: 1129900 751.209 -21.5017 -0.664737 -27.3188 586.366 64.2062 9.53947 78.5467 -1290.17 ENERGY: 1129900 6382.4399 12172.0875 5064.1279 241.5846 -113243.0049 1038.8877 2.3811 0.0000 35009.3835 -53332.1129 306.7304 -88341.4964 -53149.2790 307.5239 -12488.6851 -245.3214 456623.7144 16.8212 15.8009 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1130000 -13.8758 -9.02599 -5.72729 0 0 -67.6416 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1130000 -11209.1 8.80451 -217.431 8.80451 -11844.7 -118.363 -216.811 -98.2038 -13131.8 GPRESSURE: 1130000 1131.88 41.8514 -90.5278 70.9106 655.319 185.388 23.002 -91.4325 -996.482 PRESSAVG: 1130000 747.544 27.723 57.6171 27.723 573.619 50.3818 58.3859 70.0571 -1222.11 GPRESSAVG: 1130000 745.264 29.4011 55.5038 23.1969 564.628 50.9593 68.0634 71.6751 -1226.33 TIMING: 1130000 CPU: 25794.6, 0.0228299/step Wall: 25794.6, 0.0228299/step, 30.8838 hours remaining, 176.097656 MB of memory 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 6331.9511 12170.0358 5049.3716 241.1991 -113390.1572 1335.5066 2.3995 0.0000 34930.2331 -53329.4604 306.0370 -88259.6935 -53148.7106 307.7577 -12061.8596 263.5709 455786.1388 33.0178 27.8549 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 -14.2708 -9.02212 -6.32322 0 -0 139.033 PRESSURE: 1130100 -11679.1 -256.999 336.176 -256.999 -11924.5 175.973 333.515 186.724 -13517.3 GPRESSURE: 1130100 676.576 -264.192 339.536 -223.721 607.118 137.301 143.666 224.673 -1263.42 PRESSAVG: 1130100 671.938 -1.22999 113.373 -1.22999 555.531 47.7475 112.382 64.907 -1265.12 GPRESSAVG: 1130100 670.768 -0.638143 116.06 4.60436 558.626 42.9848 93.7744 60.0864 -1268.13 ENERGY: 1130100 6343.3078 12230.1272 5065.0943 267.5975 -113442.6503 1227.0157 1.4996 0.0000 35033.5468 -53274.4614 306.9421 -88308.0082 -53091.2146 307.6176 -12373.6333 6.7590 455436.0177 -12.5504 -12.9107 SMD 1130200 -14.3556 -9.10476 -6.10317 0 -0 62.2422 PRESSURE: 1130200 -11225.1 -101.659 -196.422 -101.659 -11395.9 -159.244 -193.536 -148.728 -13712.1 GPRESSURE: 1130200 848.27 -297.437 -179.108 -90.3829 663.722 -167.656 -125.708 -68.6103 -1386.47 PRESSAVG: 1130200 782.565 -43.4568 96.4321 -43.4568 578.775 59.4473 96.5673 66.9771 -1303.2 GPRESSAVG: 1130200 783.583 -49.0917 97.3489 -37.5877 571.758 58.0963 105.046 67.1009 -1295.03 ENERGY: 1130200 6454.6851 12155.4096 5003.2964 254.7445 -113156.2001 1054.9791 2.0285 0.0000 34939.2037 -53291.8532 306.1156 -88231.0569 -53111.0161 308.2865 -12111.0347 41.8403 455193.8366 19.3809 20.1039 SMD 1130300 -14.7307 -8.79552 -5.40234 0 0 -181.57 PRESSURE: 1130300 -11724.3 41.2801 161.548 41.2801 -11922.1 107.526 170.547 133.333 -13610.8 GPRESSURE: 1130300 523.522 -133.884 154.653 184.756 387.418 -57.2739 105.921 -69.2852 -1420.35 PRESSAVG: 1130300 634.921 -19.8177 70.9325 -19.8177 633.652 32.2341 75.8751 50.2361 -1251.88 GPRESSAVG: 1130300 622.798 -14.9454 71.6644 -36.3684 639.202 27.1309 78.0858 47.8433 -1255.76 ENERGY: 1130300 6390.1106 12227.1064 5091.0594 238.7947 -113637.9382 1255.3179 2.9956 0.0000 35173.7458 -53258.8078 308.1705 -88432.5536 -53077.2478 307.9806 -12419.0890 -169.8031 455174.8430 5.5650 2.0792 SMD 1130400 -13.8418 -9.15928 -5.22151 0 0 -244.735 PRESSURE: 1130400 -11429.8 356.308 241.882 356.308 -11295.1 150.655 250.049 181.495 -13409.9 GPRESSURE: 1130400 783.862 272.814 199.876 212.836 660.972 281.538 131.786 106.921 -1068.38 PRESSAVG: 1130400 548.148 -10.8798 120.513 -10.8798 727.614 27.5358 129.981 56.6567 -1322.7 GPRESSAVG: 1130400 556.375 -17.5583 117.944 -7.34204 731.944 27.6437 134.131 46.8371 -1322.12 ENERGY: 1130400 6374.4754 12291.6772 5081.9477 249.7602 -113481.1601 1340.9041 4.0103 0.0000 34877.3294 -53261.0558 305.5735 -88138.3852 -53080.0688 308.5206 -12044.9299 125.4837 454968.9156 -15.6444 -11.2685 SMD 1130500 -13.3426 -8.97471 -5.29255 0 0 -220.405 PRESSURE: 1130500 -11460.3 -33.0306 225.394 -33.0306 -11087.1 -27.285 225.156 -2.28115 -13215.2 GPRESSURE: 1130500 870.033 42.0559 13.2576 -198.074 901.12 -273.596 89.0728 40.5354 -958.096 PRESSAVG: 1130500 562.058 -64.809 172.714 -64.809 730.946 45.2685 177.768 74.0569 -1331.73 GPRESSAVG: 1130500 564.311 -61.6066 169.973 -50.0775 730.172 50.6087 178.519 78.5296 -1332.81 ENERGY: 1130500 6317.8634 12159.3592 5082.4563 237.7489 -113651.5847 1423.3137 2.4077 0.0000 35116.1693 -53312.2663 307.6660 -88428.4356 -53127.9739 307.7279 -11920.8584 271.0191 453368.5274 -12.9084 -12.7745 SMD 1130600 -13.8039 -8.75405 -5.43571 0 0 -171.019 PRESSURE: 1130600 -11849.7 4.57129 34.2147 4.57129 -11894.4 -55.991 37.6718 -42.5297 -13305.8 GPRESSURE: 1130600 468.964 -24.6536 18.9803 -124.099 286.462 86.643 -7.93089 -74.172 -1483.54 PRESSAVG: 1130600 598.218 -98.4686 103.12 -98.4686 804.24 -51.1879 105.955 -31.0317 -1313.13 GPRESSAVG: 1130600 605.816 -104.107 112.558 -100.185 796.008 -54.6883 104.751 -27.7123 -1311.38 ENERGY: 1130600 6331.8231 12213.5386 5032.6077 238.0275 -113588.2103 1244.5171 0.9653 0.0000 35140.4285 -53386.3025 307.8786 -88526.7310 -53204.1103 308.2388 -12349.9599 -242.7062 454811.6995 29.7752 30.1478 SMD 1130700 -13.736 -9.32528 -5.80181 0 0 -44.1853 PRESSURE: 1130700 -11544.9 -270.498 104.679 -270.498 -11023.1 12.0232 108.475 20.8911 -12858.9 GPRESSURE: 1130700 950.722 -120.587 22.8611 -79.3351 1487.16 -19.9826 -172.918 166.735 -937.742 PRESSAVG: 1130700 714.686 -69.387 213.443 -69.387 643.839 -22.9569 219.84 -13.9035 -1298.29 GPRESSAVG: 1130700 708.463 -64.4735 202.234 -74.4686 656.145 -21.0642 213.836 -1.21074 -1292.27 ENERGY: 1130700 6361.5655 12076.8339 5057.7197 258.6725 -113727.3533 1468.8642 0.7616 0.0000 35212.2868 -53290.6491 308.5082 -88502.9359 -53102.1789 308.0856 -11808.9798 500.0453 454025.6135 20.0778 24.1113 SMD 1130800 -14.1429 -9.04582 -6.29336 0 -0 126.23 PRESSURE: 1130800 -11920.6 9.37776 373.058 9.37776 -11867.1 -106.46 371.51 -94.1794 -14064.6 GPRESSURE: 1130800 469.038 11.1316 1.93263 55.7449 437.475 -129.035 46.9914 -266.178 -1654.03 PRESSAVG: 1130800 643.767 -71.3931 112.073 -71.3931 722.249 -37.7967 113.387 -29.2633 -1343.11 GPRESSAVG: 1130800 637.131 -65.2431 114.834 -67.9952 715.218 -41.5278 113.226 -29.5628 -1344.12 ENERGY: 1130800 6355.0831 12260.1903 5097.1931 271.4040 -113554.1255 1183.0846 2.8753 0.0000 34953.5760 -53430.7191 306.2415 -88384.2951 -53241.9836 308.1225 -12617.4360 -249.1715 454685.5458 7.6343 2.7441 SMD 1130900 -14.3335 -8.55571 -6.25367 0 -0 112.093 PRESSURE: 1130900 -12156.4 -123.454 499.005 -123.454 -11361.8 403.101 495.38 422.51 -13491.7 GPRESSURE: 1130900 372.838 -162.024 327.126 12.4047 829.766 43.2049 163.168 17.445 -1089.71 PRESSAVG: 1130900 513.206 -178.492 161.369 -178.492 815.385 48.7172 160.589 66.5617 -1318.72 GPRESSAVG: 1130900 516.204 -181.348 165.442 -176.712 811.451 47.234 151.884 65.1586 -1314.92 ENERGY: 1130900 6409.6649 12286.0174 5013.1208 252.7475 -113689.6701 1321.7284 3.2838 0.0000 34935.6953 -53467.4120 306.0848 -88403.1074 -53281.2355 308.1555 -12336.6419 37.6313 454538.0441 3.2887 4.2435 SMD 1131000 -13.6773 -8.9805 -5.61712 0 0 -109.389 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1131000 -12006.7 115.324 198.85 115.324 -11130.3 -16.1289 200.422 -3.92051 -13891.5 GPRESSURE: 1131000 59.7764 159.77 127.642 21.3763 741.614 -234.647 175.395 -270.785 -1532.96 PRESSAVG: 1131000 522.198 -56.5239 91.7728 -56.5239 873.629 -14.874 95.2802 2.3894 -1388.17 GPRESSAVG: 1131000 526.457 -57.4768 86.3934 -54.4127 875.218 -8.68698 101.851 3.25118 -1394.24 TIMING: 1131000 CPU: 25817.4, 0.0228112/step Wall: 25817.4, 0.0228112/step, 30.8521 hours remaining, 176.097656 MB of memory 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 6318.9302 12179.0591 5035.6644 263.3737 -113608.1255 1210.2060 2.2656 0.0000 35160.3754 -53438.2512 308.0533 -88598.6266 -53250.1040 308.3415 -12342.8624 -243.8549 454771.6659 2.5535 2.4790 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 -13.6693 -9.20715 -5.10514 0 0 -287.596 PRESSURE: 1131100 -11288.9 -242.501 126.732 -242.501 -10806.3 -12.3164 135.548 -2.161 -13090.1 GPRESSURE: 1131100 1088.93 -184.424 -0.41563 3.06194 1211.75 76.5799 25.9645 -195.472 -840.518 PRESSAVG: 1131100 597.066 -60.8767 244.717 -60.8767 814.012 124.772 250.848 136.75 -1538.56 GPRESSAVG: 1131100 596.945 -67.3423 248.089 -65.8897 816.679 126.985 254.738 135.06 -1537.89 ENERGY: 1131100 6318.5643 12303.3139 5018.7952 258.2872 -113957.3066 1524.1495 1.2220 0.0000 35063.3737 -53469.6008 307.2035 -88532.9745 -53286.7387 308.4697 -11728.4392 486.7208 454354.9157 -42.4950 -41.4205 SMD 1131200 -14.1777 -9.02385 -5.88786 0 0 -16.0289 PRESSURE: 1131200 -12468.6 -48.9526 15.2726 -48.9526 -11531.9 -167.155 16.645 -151.443 -14181.8 GPRESSURE: 1131200 149.414 -111.565 -114.821 -100.636 710.111 -430.434 -39.3782 -252.675 -1635.41 PRESSAVG: 1131200 685.067 -103.185 210.037 -103.185 737.614 -76.4844 216.028 -63.3425 -1402.92 GPRESSAVG: 1131200 684.391 -96.4351 209.892 -107.616 740.796 -74.2844 206.235 -72.5747 -1401.63 ENERGY: 1131200 6432.6345 12236.9435 5006.3677 251.3183 -113753.9093 1225.9070 2.6111 0.0000 35091.3215 -53506.8057 307.4483 -88598.1272 -53316.5698 308.1929 -12727.4385 -258.6281 455443.4047 6.5876 7.8524 SMD 1131300 -14.0467 -9.53107 -5.94572 0 -0 3.7229 PRESSURE: 1131300 -11836.1 265.128 324.004 265.128 -11488.3 -72.2939 332.012 -62.1469 -13790.5 GPRESSURE: 1131300 653.787 93.3685 144.032 121.758 789.149 -43.3118 -7.31214 -64.5928 -1443.33 PRESSAVG: 1131300 604.639 -22.2967 97.6907 -22.2967 831.223 36.4194 101.91 49.2103 -1435.33 GPRESSAVG: 1131300 603.107 -10.1497 99.4641 -20.5666 822.205 32.0531 106.107 57.7666 -1433.02 ENERGY: 1131300 6320.5766 12156.9119 5043.0194 254.2226 -114042.0167 1570.7516 1.8591 0.0000 35197.4974 -53497.1782 308.3786 -88694.6755 -53312.1937 308.3781 -12371.6364 -0.1314 455492.0399 0.1785 -2.5703 SMD 1131400 -14.1287 -9.43755 -5.66141 0 0 -95.3901 PRESSURE: 1131400 -11497.7 45.0664 468.352 45.0664 -11664.2 -378.175 479.81 -372.339 -13489.6 GPRESSURE: 1131400 668.594 176.099 169.481 155.506 754.769 -337.632 331.28 -301.015 -1491.8 PRESSAVG: 1131400 689.782 -72.3988 129.899 -72.3988 700.728 -7.79206 139.27 0.0356451 -1362.92 GPRESSAVG: 1131400 683.876 -77.1551 126.246 -85.2108 697.387 3.8902 146.447 -2.01855 -1366.01 ENERGY: 1131400 6297.5659 12232.4686 5035.5999 240.6862 -113622.0205 1379.6683 2.3844 0.0000 35068.4080 -53365.2393 307.2476 -88433.6472 -53182.8527 308.0706 -12217.1638 -22.8110 455253.1884 9.1979 5.0850 SMD 1131500 -13.9694 -9.17799 -5.40092 0 0 -186.232 PRESSURE: 1131500 -11730.8 -32.2138 161.957 -32.2138 -11906.3 -296.727 169.56 -286.469 -12880 GPRESSURE: 1131500 787.98 99.3921 116.743 -29.1896 751.748 -120.633 163.558 -21.7836 -924.646 PRESSAVG: 1131500 590.936 -51.2014 8.10297 -51.2014 634.063 -94.081 17.6054 -88.605 -1289.9 GPRESSAVG: 1131500 598.141 -57.9121 4.06905 -24.1858 639.491 -100.779 16.3264 -85.2236 -1293.18 ENERGY: 1131500 6369.3439 12090.5941 5002.6265 260.5885 -113627.0255 1326.5186 3.4749 0.0000 35143.8956 -53429.9833 307.9090 -88573.8790 -53246.9725 308.0772 -12172.3322 205.0273 454590.0389 -21.6335 -18.5174 SMD 1131600 -13.8727 -9.45017 -5.3933 0 0 -189.226 PRESSURE: 1131600 -11524.8 76.9124 7.60761 76.9124 -11032.3 -439.824 22.6662 -426.644 -13532.6 GPRESSURE: 1131600 725.515 95.9804 164.142 113.14 874.646 -343.706 51.2707 -313.691 -1481.89 PRESSAVG: 1131600 765.076 11.638 79.6732 11.638 754.788 -77.0587 92.1964 -66.0594 -1408.23 GPRESSAVG: 1131600 768.16 9.09312 88.3455 2.55838 747.696 -87.847 97.7896 -63.1677 -1408.12 ENERGY: 1131600 6272.8150 12134.6470 5048.4532 261.5508 -113838.1213 1446.4540 4.6704 0.0000 35133.1913 -53536.3396 307.8152 -88669.5309 -53345.9090 308.2450 -12029.9093 39.4253 454557.9683 37.2114 35.9126 SMD 1131700 -14.0252 -9.46222 -6.04364 0 -0 36.353 PRESSURE: 1131700 -11486.1 333.653 260.635 333.653 -10709.3 -61.3638 268.856 -55.1565 -13304.3 GPRESSURE: 1131700 884.25 292.528 308.869 142.049 1112.95 -27.5014 282.868 18.4215 -1210.04 PRESSAVG: 1131700 651.873 13.5279 33.3079 13.5279 692.523 -83.0223 41.3397 -74.7323 -1321.06 GPRESSAVG: 1131700 643.744 16.3227 31.5414 4.74016 700.257 -76.8567 33.58 -70.7833 -1319.66 ENERGY: 1131700 6221.8211 12193.3941 5096.4944 240.4050 -113923.4880 1557.6331 3.3639 0.0000 35107.4065 -53502.9698 307.5893 -88610.3763 -53316.2708 308.3828 -11833.2083 262.3885 454817.1707 7.7781 8.1146 SMD 1131800 -14.028 -9.50186 -5.78204 0 0 -54.8743 PRESSURE: 1131800 -11887.7 148.566 -222.781 148.566 -11629.1 -208.603 -211.571 -192.15 -13382.4 GPRESSURE: 1131800 475.951 133.919 -9.27142 105.912 699.358 -168.61 -58.2623 -212.947 -1232.63 PRESSAVG: 1131800 596.831 56.6103 29.8751 56.6103 816.34 -137.914 39.868 -126.356 -1408.38 GPRESSAVG: 1131800 606.665 57.887 37.8677 67.7673 824.435 -133.048 31.8145 -136.226 -1404.5 ENERGY: 1131800 6299.6770 12194.0709 5108.4552 264.8260 -113750.1509 1239.7921 3.4862 0.0000 35052.8227 -53587.0208 307.1110 -88639.8434 -53402.2545 307.9864 -12299.7431 -19.1085 454445.8887 1.5986 8.8659 SMD 1131900 -13.9257 -9.52202 -5.45047 0 0 -170.408 PRESSURE: 1131900 -11679.3 -377.654 -377.295 -377.654 -11586.7 -425.096 -359.115 -417.533 -12657.7 GPRESSURE: 1131900 690.067 -33.5058 -141.315 -239.312 573.495 -105.371 -100.705 -253.852 -860.488 PRESSAVG: 1131900 586.894 -61.696 -25.5328 -61.696 699.59 -105.505 -10.6855 -94.3135 -1368.49 GPRESSAVG: 1131900 587.693 -63.3387 -33.6812 -65.0382 698.641 -107.781 0.284409 -100.296 -1371.17 ENERGY: 1131900 6390.6372 12265.8298 5059.7648 259.4216 -113666.9528 1322.2812 3.6510 0.0000 34817.0547 -53548.3126 305.0454 -88365.3673 -53368.2096 308.1592 -11974.5608 134.3580 454374.6018 -27.3350 -28.2795 SMD 1132000 -14.2531 -9.43588 -5.71326 0 0 -79.4631 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 1132000 -11686.7 -324.736 -9.44838 -324.736 -11972.7 -124.209 -5.18715 -128.079 -13110.1 GPRESSURE: 1132000 780.429 -117.665 -20.387 -172.682 650.867 17.9615 56.4556 -45.863 -931.596 PRESSAVG: 1132000 648.823 -114.993 5.40618 -114.993 620.126 -2.16947 15.9147 1.2862 -1260.56 GPRESSAVG: 1132000 642.941 -110.671 -1.74978 -116.964 625.963 2.00455 10.3482 1.94286 -1260.63 TIMING: 1132000 CPU: 25840.3, 0.0228751/step Wall: 25840.3, 0.0228751/step, 30.9322 hours remaining, 176.097656 MB of memory 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 6404.9148 12227.0001 5044.9431 254.1353 -113699.8381 1289.9212 3.9780 0.0000 34930.3084 -53544.6373 306.0376 -88474.9456 -53361.8816 307.8550 -12256.5142 166.5665 453994.3356 2.7976 2.7576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1132000 SMD 1132100 -14.0904 -9.63344 -5.81461 0 0 -44.6029 PRESSURE: 1132100 -11936.2 -205.262 -6.76125 -205.262 -12046.1 -126.071 -5.75588 -125.724 -12920.1 GPRESSURE: 1132100 650.003 200.093 3.30334 10.7782 829.265 -129.475 191.834 -95.8671 -868.366 PRESSAVG: 1132100 561.679 -62.3977 31.3281 -62.3977 760.486 -44.8444 33.1204 -46.0676 -1213.04 GPRESSAVG: 1132100 571.688 -68.7262 45.4519 -69.2579 749.19 -54.404 37.7834 -44.7229 -1213.8 ENERGY: 1132100 6425.9460 12196.3020 5056.2966 240.9553 -113674.6942 1145.8373 2.8647 0.0000 35094.4113 -53512.0811 307.4754 -88606.4924 -53331.3659 307.3528 -12300.8090 203.6339 453826.7011 36.3753 35.6912 SMD 1132200 -14.5488 -8.86392 -5.80175 0 0 -49.4159 PRESSURE: 1132200 -11506.4 -163.492 -74.8472 -163.492 -11457.4 370.351 -71.5714 371.808 -13021.6 GPRESSURE: 1132200 677.504 -124.205 5.21528 23.5481 1083.43 315.911 30.2331 44.5452 -842.753 PRESSAVG: 1132200 425.566 34.3097 89.34 34.3097 762.486 -96.3883 91.2595 -93.45 -1256.03 GPRESSAVG: 1132200 417.508 33.8146 92.6974 39.2651 755.941 -96.0124 82.6215 -80.3177 -1265.34 ENERGY: 1132200 6411.8155 12273.4772 5050.7137 235.6286 -113778.6793 1373.9191 1.4541 0.0000 34916.8447 -53514.8264 305.9197 -88431.6711 -53334.5838 307.1621 -11995.1165 306.0618 455152.0980 -22.6581 -30.6309 LDB: ============= START OF LOAD BALANCING ============== 25853.5 LDB: ============== END OF LOAD BALANCING =============== 25853.5 SMD 1132300 -14.6698 -8.79685 -5.62068 0 0 -112.668 PRESSURE: 1132300 -11744.4 -142.265 208.922 -142.265 -11809 -47.0444 214.863 -40.7072 -13561.6 GPRESSURE: 1132300 643.457 -207.519 111.785 -166.69 518.751 7.93573 57.6177 -66.6547 -1287.58 PRESSAVG: 1132300 506.787 -113.354 75.041 -113.354 807.48 -74.5392 79.5199 -71.6199 -1305.13 GPRESSAVG: 1132300 507.491 -103.555 69.1955 -118.934 814.78 -76.253 84.8336 -70.3423 -1298.84 ENERGY: 1132300 6359.6301 12153.7151 4939.4306 260.2542 -113630.1499 1192.3492 1.5265 0.0000 35153.6820 -53569.5622 307.9947 -88723.2441 -53382.5327 307.3870 -12371.6719 -41.7897 455277.5537 3.0450 7.8119 LDB: ============= START OF LOAD BALANCING ============== 25855.8 LDB: TIME 25855.8 LOAD: AVG 1.57365 MAX 1.62257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29273 LDB: TIME 25855.8 LOAD: AVG 1.57365 MAX 1.62257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29273 LDB: ============== END OF LOAD BALANCING =============== 25855.8 SMD 1132400 -14.3892 -9.93524 -5.76487 0 0 -62.9247 PRESSURE: 1132400 -12071.2 -282.885 173.964 -282.885 -11682.1 50.3114 175.604 59.2257 -13894.8 GPRESSURE: 1132400 88.0578 -163.086 -11.9237 -88.316 343.337 73.3125 189.954 95.4695 -1875.94 PRESSAVG: 1132400 614.492 -97.4745 192.458 -97.4745 734.547 -103.18 196.207 -95.7957 -1334.99 GPRESSAVG: 1132400 610.657 -103.672 175.415 -90.7439 730.416 -89.1896 199.656 -105.581 -1331.28 ENERGY: 1132400 6311.5913 12129.8921 5067.5737 253.5108 -113602.1309 1151.6713 2.8977 0.0000 35138.2567 -53546.7373 307.8596 -88684.9940 -53367.3398 307.4794 -12549.3541 -481.5149 455387.5253 4.6846 3.2649 SMD 1132500 -14.5492 -9.84934 -5.42957 0 0 -179.751 PRESSURE: 1132500 -11199.9 -281.115 -52.1204 -281.115 -10989.7 -41.8684 -46.7838 -39.4345 -13661.4 GPRESSURE: 1132500 1040.7 -96.3689 26.6665 -135.726 1106.17 235.893 -154.639 129.508 -1422.19 PRESSAVG: 1132500 565.818 1.55762 92.2783 1.55762 704.948 -122.259 97.5779 -116.657 -1342.46 GPRESSAVG: 1132500 575.43 12.3046 110.649 -4.36524 705.869 -132.405 97.6181 -108.24 -1344.54 ENERGY: 1132500 6342.9761 12227.3295 5022.4202 261.4080 -113570.0687 1096.0624 2.2120 0.0000 35036.1031 -53581.5574 306.9645 -88617.6605 -53393.7218 307.6744 -11950.3231 241.5616 454607.9580 -23.8973 -21.0812 SMD 1132600 -14.0079 -9.53031 -5.39194 0 0 -193.171 PRESSURE: 1132600 -12496.2 33.5499 14.4585 33.5499 -11435.4 -199.793 23.1092 -199.966 -13630.2 GPRESSURE: 1132600 117.955 21.4187 78.7504 17.6072 810.704 129.118 60.9882 -62.9314 -1481 PRESSAVG: 1132600 553.002 -84.1829 96.2744 -84.1829 763.145 -137.203 104.825 -136.849 -1287.44 GPRESSAVG: 1132600 543.969 -96.2155 93.4333 -71.5926 770.364 -130.534 95.0201 -143.58 -1288.23 ENERGY: 1132600 6361.2489 12099.8095 5041.9705 254.0638 -113941.3103 1479.3003 2.8107 0.0000 35198.1756 -53503.9310 308.3845 -88702.1065 -53313.7867 307.4770 -12520.6217 -184.1119 455138.2506 9.5695 8.7014 SMD 1132700 -14.1605 -8.94627 -5.74123 0 0 -72.178 PRESSURE: 1132700 -12654.9 493.176 419.75 493.176 -11533.3 -94.8104 424.494 -90.4297 -13953.3 GPRESSURE: 1132700 -170.881 385.424 365.917 437.43 667.692 252.38 243.263 2.50346 -1835.72 PRESSAVG: 1132700 424.212 5.77574 158.048 5.77574 799.756 -90.24 163.34 -89.9152 -1205.97 GPRESSAVG: 1132700 427.417 3.61483 155.533 -5.63497 798.139 -85.1923 167.528 -94.403 -1211.53 ENERGY: 1132700 6292.4524 12197.0549 5055.7851 233.6918 -113486.3067 1085.2227 2.4181 0.0000 35073.1654 -53546.5164 307.2893 -88619.6817 -53360.7181 308.3795 -12713.8222 -446.3017 455889.6540 5.9988 4.6742 SMD 1132800 -14.3025 -8.85801 -6.37977 0 -0 149.301 PRESSURE: 1132800 -11472 -316.771 106.626 -316.771 -11229.3 -59.3991 102.546 -47.6866 -13677.9 GPRESSURE: 1132800 756.382 -78.9538 -12.5767 -20.4178 873.451 -63.0936 186.506 21.1563 -1191.62 PRESSAVG: 1132800 524.246 -105.818 106.655 -105.818 806.337 -57.0086 107.838 -46.5573 -1356.37 GPRESSAVG: 1132800 525.438 -98.6258 109.021 -86.9847 803.032 -62.4802 108.808 -54.0483 -1354.81 ENERGY: 1132800 6326.1369 12187.0995 4980.0171 246.3656 -113814.3514 1311.3728 1.8480 0.0000 35178.1565 -53583.3550 308.2091 -88761.5115 -53394.3032 307.3023 -12126.4042 146.0717 454595.6880 -8.5953 -8.7784 SMD 1132900 -13.6198 -8.83238 -6.76982 0 -0 284.455 PRESSURE: 1132900 -11651.8 -355.942 188.988 -355.942 -11701.5 383.507 183.503 394.132 -13989.6 GPRESSURE: 1132900 648.87 -43.4875 240.058 -240.506 594.841 166.107 13.4607 294.082 -1557.71 PRESSAVG: 1132900 614.726 -67.4451 128.385 -67.4451 711.86 -31.4909 124.88 -19.6051 -1307.26 GPRESSAVG: 1132900 610.588 -77.3718 132.68 -73.1567 715.871 -26.7696 117.47 -6.00217 -1303.04 ENERGY: 1132900 6425.9113 12095.9438 5055.2557 263.9401 -113585.4762 1057.9747 1.2829 0.0000 35188.7608 -53496.4069 308.3020 -88685.1677 -53312.1310 307.3597 -12447.6475 -104.6648 454954.1883 6.4413 7.8055 SMD 1133000 -13.8553 -8.92476 -6.00231 0 -0 17.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1133000 -11315.5 62.7176 3.14206 62.7176 -11482 84.4223 4.99504 86.8746 -13449.8 GPRESSURE: 1133000 774.874 163.136 52.3899 353.285 685.889 -37.241 -107.362 12.8196 -1053.22 PRESSAVG: 1133000 583.634 -101.147 89.7632 -101.147 671.693 113.581 87.9249 117.905 -1225.25 GPRESSAVG: 1133000 589.592 -97.1822 86.002 -113.589 670.549 99.5555 92.7513 111.724 -1231.4 TIMING: 1133000 CPU: 25863.2, 0.0228838/step Wall: 25863.2, 0.0228838/step, 30.9377 hours remaining, 176.097656 MB of memory 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 6481.3880 12183.2417 5024.3799 252.0598 -113657.4505 1283.6203 0.9853 0.0000 34979.6755 -53452.1000 306.4702 -88431.7755 -53274.3549 308.3938 -12082.4638 135.8488 455855.6026 10.0247 9.5791 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 -14.215 -9.75853 -5.77142 0 0 -63.0796 PRESSURE: 1133100 -11675.6 -208.884 434.547 -208.884 -11610.4 -238.264 444.851 -238.916 -13466.4 GPRESSURE: 1133100 673.837 -162.453 229.925 -56.9226 604.808 -375.227 146.047 -309.226 -1021.05 PRESSAVG: 1133100 601.888 4.53639 43.5036 4.53639 714.605 -75.8552 49.6483 -74.0249 -1312.37 GPRESSAVG: 1133100 601.112 8.91713 38.3344 7.83743 709.934 -72.8248 50.9931 -66.4278 -1302.67 ENERGY: 1133100 6384.5244 12199.3497 4979.6757 268.4715 -113693.7808 1305.8028 1.9547 0.0000 35238.6009 -53315.4011 308.7387 -88554.0020 -53123.5671 308.3971 -12250.7863 85.8652 455297.1886 1.3744 2.7904 SMD 1133200 -14.5712 -10.0627 -5.3415 0 0 -212.78 PRESSURE: 1133200 -12023 19.8984 445.392 19.8984 -11934.6 39.7144 451.745 37.1323 -13953.4 GPRESSURE: 1133200 189.93 31.3288 219.563 0.353021 406.151 -82.9626 247.483 3.63863 -1768.13 PRESSAVG: 1133200 618.306 -51.925 224.109 -51.925 671.36 13.3474 231.94 13.7998 -1359.96 GPRESSAVG: 1133200 617.978 -54.9704 220.976 -51.9299 676.145 20.9952 229.194 13.2859 -1367.02 ENERGY: 1133200 6512.6436 12235.6825 5065.0027 271.8113 -113295.3148 1062.4951 0.3871 0.0000 34959.7129 -53187.5797 306.2953 -88147.2925 -53009.3989 308.8516 -12636.9872 -390.6826 456265.1966 -23.4311 -24.2975 SMD 1133300 -14.7214 -9.9365 -5.13258 0 0 -285.703 PRESSURE: 1133300 -11419.1 127.631 395.34 127.631 -11589.3 -72.5882 396.358 -76.3663 -13350.3 GPRESSURE: 1133300 879.049 150.571 335.885 224.853 800.171 -278.634 191.973 -121.264 -1318.04 PRESSAVG: 1133300 630.302 -27.5402 108.314 -27.5402 769.956 36.9798 114.295 37.1914 -1387.31 GPRESSAVG: 1133300 626.285 -34.2991 107.609 -28.2092 761.129 27.422 119.611 38.0693 -1387.6 ENERGY: 1133300 6342.2077 12221.8485 5024.9341 259.1844 -113792.0175 1393.1982 0.4951 0.0000 35322.9975 -53227.1521 309.4781 -88550.1496 -53043.0424 308.6466 -12119.5529 120.3937 454635.6984 4.3158 -0.0626 SMD 1133400 -14.2577 -9.78347 -5.89077 0 0 -22.6609 PRESSURE: 1133400 -11741.6 179.466 194.563 179.466 -11173 237.266 188.548 237.977 -13418 GPRESSURE: 1133400 723.522 106.257 225.219 166.811 1045.62 68.2545 239.955 179.749 -1203.22 PRESSAVG: 1133400 544.54 -16.7797 90.4541 -16.7797 769.237 135.183 86.427 130.072 -1321.25 GPRESSAVG: 1133400 541.547 -10.2367 97.8938 -27.9025 772.729 141.838 92.8703 119.837 -1319.02 ENERGY: 1133400 6456.1922 12263.2351 5087.4154 232.9670 -113567.5845 1236.9878 0.7351 0.0000 35004.3387 -53285.7133 306.6862 -88290.0520 -53102.3450 308.9172 -12110.8730 188.6415 454779.0804 -2.4923 -1.5826 SMD 1133500 -14.3448 -9.50924 -6.12379 0 -0 57.9435 PRESSURE: 1133500 -11628.1 328.293 257.185 328.293 -12105.4 414.476 255.138 421.779 -13603.6 GPRESSURE: 1133500 649.689 201.982 140.818 305.114 253.568 94.5879 153.638 155.166 -1406.8 PRESSAVG: 1133500 561.061 5.97707 86.6721 5.97707 650.979 134.759 82.0119 139.574 -1252.45 GPRESSAVG: 1133500 562.883 4.78273 81.2475 21.7063 657.886 144.56 72.4688 138.874 -1251.47 ENERGY: 1133500 6419.9303 12099.6721 5034.7775 245.4468 -113656.4248 1134.6446 0.6583 0.0000 35428.5287 -53292.7665 310.4027 -88721.2952 -53103.8859 308.7067 -12445.7162 -167.8466 455127.1157 -13.4688 -10.2339 SMD 1133600 -14.3498 -9.14794 -5.73149 0 0 -78.689 PRESSURE: 1133600 -11415.1 16.8335 -61.9613 16.8335 -11355.6 506.128 -52.9035 512.326 -13319.5 GPRESSURE: 1133600 748.605 -53.7284 -77.4015 -123.612 730.266 131.254 166.776 52.7418 -1224.73 PRESSAVG: 1133600 733.488 69.182 132.888 69.182 691.722 193.875 136.301 201.372 -1298.42 GPRESSAVG: 1133600 739.485 61.7529 134.954 59.4717 688.414 177.962 146.246 219.705 -1301.24 ENERGY: 1133600 6459.6130 12231.3844 5056.3224 240.9916 -113777.5847 1408.0297 1.0220 0.0000 35194.1774 -53186.0444 308.3495 -88380.2218 -53005.5415 308.7621 -12030.0578 84.7153 455126.7002 42.2646 42.2215 SMD 1133700 -14.2574 -9.99654 -5.95624 0 0 -0.960488 PRESSURE: 1133700 -12414 -248.33 92.5961 -248.33 -10559.7 175.262 98.8585 181.243 -13461.9 GPRESSURE: 1133700 273.609 -252.925 117.891 -285.343 1469.87 43.8955 115.664 88.7145 -1336.85 PRESSAVG: 1133700 526.363 -69.0819 11.5309 -69.0819 798.54 65.6748 19.5124 70.7228 -1335.03 GPRESSAVG: 1133700 531.735 -73.2458 20.9417 -64.056 794.224 71.9723 9.53319 55.2615 -1330.24 ENERGY: 1133700 6390.3775 12206.3600 5037.7584 234.1478 -113622.1719 1277.8216 1.5917 0.0000 35209.9061 -53264.2088 308.4873 -88474.1149 -53077.7055 309.1363 -12145.2330 135.5462 454810.2053 -3.3770 -1.4275 SMD 1133800 -14.5128 -9.859 -5.49283 0 0 -162.292 PRESSURE: 1133800 -11629.9 -74.4071 -88.3451 -74.4071 -11422.1 40.076 -83.8119 44.4632 -13464.9 GPRESSURE: 1133800 1012.7 -19.788 164.904 23.559 950.79 -13.4039 342.837 103.736 -979.588 PRESSAVG: 1133800 497.249 -9.03595 164.686 -9.03595 868.596 143.494 168.452 149.168 -1475.59 GPRESSAVG: 1133800 491.862 -9.19133 163.682 -13.1225 873.518 145.851 169.091 149.384 -1465.79 ENERGY: 1133800 6417.9318 12263.0316 5063.4892 242.1310 -113793.8074 1430.1865 1.0791 0.0000 35181.8356 -53194.1225 308.2414 -88375.9581 -53013.3105 308.9913 -12172.3064 327.9678 454125.3030 -36.5829 -33.4691 SMD 1133900 -13.8936 -9.73774 -5.41507 0 0 -189.652 PRESSURE: 1133900 -12040.4 71.2585 8.94409 71.2585 -11790.9 251.309 15.1585 258.039 -13632 GPRESSURE: 1133900 400.716 -35.5197 19.4611 14.6449 664.16 125.095 106.151 199.684 -1350.51 PRESSAVG: 1133900 640.377 -124.007 23.559 -124.007 656.21 103.551 30.5236 111.322 -1274.74 GPRESSAVG: 1133900 641.467 -110.842 31.6378 -118.417 653.91 107.261 33.0196 109.867 -1281.74 ENERGY: 1133900 6445.3842 12308.4000 5035.9663 236.5304 -113831.1851 1430.0795 2.1974 0.0000 35269.0709 -53103.5565 309.0057 -88372.6274 -52919.8449 309.5116 -12487.7526 -95.2120 455098.0825 7.2829 4.5442 SMD 1134000 -13.4335 -9.26642 -6.00422 0 -0 14.6655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1134000 -12145.2 -95.7341 -37.4353 -95.7341 -12194.5 100.687 -41.126 114.126 -13271.1 GPRESSURE: 1134000 321.778 -55.0658 -91.0562 -135.375 425.801 54.6283 57.7198 -221.818 -1074.66 PRESSAVG: 1134000 631.964 -107.655 134.699 -107.655 717.708 132.756 137.277 145.095 -1290.14 GPRESSAVG: 1134000 620.511 -119.185 120.9 -96.5106 721.867 121.976 138.131 142.139 -1301.94 TIMING: 1134000 CPU: 25886.1, 0.0229624/step Wall: 25886.1, 0.0229624/step, 31.0375 hours remaining, 176.097656 MB of memory 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 6384.9214 12218.0787 4953.2604 233.5017 -113700.1149 1332.5702 2.8432 0.0000 35467.3215 -53107.6179 310.7426 -88574.9393 -52917.4477 309.8124 -12536.9539 -109.0281 454967.7273 19.8436 13.4778 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 -14.1067 -9.14541 -6.15269 0 -0 65.897 PRESSURE: 1134100 -11802.5 -171.098 112.274 -171.098 -10744.9 -108.227 97.3571 -84.4623 -13316.7 GPRESSURE: 1134100 321.684 -182.467 375.704 -88.0051 950.196 -353.818 290.093 76.5208 -1113.92 PRESSAVG: 1134100 630.244 -118.335 85.4878 -118.335 726.949 30.4397 76.0624 49.2225 -1356.14 GPRESSAVG: 1134100 635.382 -109.817 88.7325 -131.233 724.423 33.6826 82.9122 59.7095 -1351.2 ENERGY: 1134100 6390.4173 12207.2877 5046.0491 253.4587 -113553.0561 1279.3483 4.2589 0.0000 35280.6154 -53091.6205 309.1068 -88372.2359 -52907.6587 309.4835 -11954.6792 52.6545 455446.6769 0.3518 2.8687 SMD 1134200 -14.4654 -9.47518 -5.64427 0 0 -111.073 PRESSURE: 1134200 -11529.3 -102.925 223.968 -102.925 -10748.6 116.428 216.499 136.792 -13487.8 GPRESSURE: 1134200 563.289 102.891 198.546 -16.0277 850.264 -31.4774 226.471 125.911 -1352.94 PRESSAVG: 1134200 620.028 -97.06 50.3593 -97.06 825.727 -25.9816 39.4591 -2.12522 -1402.71 GPRESSAVG: 1134200 624.11 -95.2052 44.9949 -94.1585 824.567 -27.5373 28.2187 -5.76916 -1401.5 ENERGY: 1134200 6407.2774 12194.9324 5030.4995 247.2712 -113282.7828 1231.3723 2.4511 0.0000 35065.6273 -53103.3516 307.2232 -88168.9789 -52921.3921 308.7577 -11921.9226 20.2054 456023.2857 14.3477 15.7250 SMD 1134300 -14.2443 -9.77327 -5.39223 0 0 -198.978 PRESSURE: 1134300 -11559.2 -331.548 82.8211 -331.548 -11862.9 342.268 80.3201 359.052 -13417.6 GPRESSURE: 1134300 778.261 -52.2346 -131.023 70.7554 686.833 198.96 110.104 364.377 -1266.06 PRESSAVG: 1134300 586.281 51.3095 82.1998 51.3095 687.078 61.2138 78.1445 77.6606 -1268.15 GPRESSAVG: 1134300 585.641 33.0579 92.693 60.708 694.031 60.8971 73.5978 75.0256 -1265.3 ENERGY: 1134300 6441.5073 12425.6018 4987.5546 274.2541 -113580.3263 1386.7638 2.3350 0.0000 34993.5629 -53068.7468 306.5918 -88062.3097 -52890.5360 308.7573 -12279.8897 66.3448 454773.7682 1.7374 4.7911 SMD 1134400 -14.1484 -9.48026 -5.55708 0 0 -142.056 PRESSURE: 1134400 -11445.8 -216.293 385.611 -216.293 -11536.4 214.729 383.451 226.553 -13461.2 GPRESSURE: 1134400 962.332 -82.4658 131.722 -92.6405 725.04 106.999 286.976 238.924 -1131.66 PRESSAVG: 1134400 580.853 -111.579 133.131 -111.579 720.237 -123.536 131.051 -109.325 -1292.59 GPRESSAVG: 1134400 584.94 -102.79 116.638 -122.753 713.924 -118.381 150.528 -109.386 -1292.28 ENERGY: 1134400 6326.3068 12266.8232 5043.9702 260.8111 -113482.9441 1223.0330 1.0302 0.0000 35277.4518 -53083.5176 309.0791 -88360.9695 -52903.5186 309.1842 -12147.7967 185.2377 454719.7636 2.8321 2.1931 SMD 1134500 -13.7667 -9.20097 -6.11734 0 -0 52.2288 PRESSURE: 1134500 -11698.8 -100.311 548.835 -100.311 -11518.1 -296.342 546.936 -295.081 -13529.7 GPRESSURE: 1134500 553.863 -158.307 337.909 25.5956 465.696 -330.664 462.928 -291.163 -1268.42 PRESSAVG: 1134500 654.005 -64.9801 125.958 -64.9801 644.429 11.6723 123.338 17.983 -1317.23 GPRESSAVG: 1134500 651.659 -63.5809 133.553 -67.5937 640.571 7.31764 114.561 28.2628 -1319.29 ENERGY: 1134500 6287.8113 12402.5399 5023.1754 263.0799 -113317.0575 1078.2626 2.8653 0.0000 35156.4007 -53102.9224 308.0185 -88259.3231 -52918.9208 308.7639 -12248.8652 -82.9522 454568.9387 -6.2650 -9.0197 SMD 1134600 -13.7466 -9.12696 -5.99368 0 -0 8.92109 PRESSURE: 1134600 -11744.7 74.8719 161.564 74.8719 -12139.4 -344.579 152.054 -340.884 -13987 GPRESSURE: 1134600 609.511 150.187 118.093 40.9923 477.798 -69.3488 86.9999 -132.083 -1740.66 PRESSAVG: 1134600 630.235 -42.0196 144.365 -42.0196 729.507 -150.379 139.76 -147.719 -1302.15 GPRESSAVG: 1134600 623.062 -40.0576 140.271 -31.5148 728.305 -150.115 143.088 -154.822 -1300.91 ENERGY: 1134600 6393.9384 12208.2495 5003.8662 260.3725 -113424.7161 1184.2962 3.7682 0.0000 35428.8876 -52941.3376 310.4059 -88370.2252 -52755.0443 310.1261 -12623.7174 -217.7833 454878.9842 19.1984 16.8193 SMD 1134700 -14.5415 -9.53377 -5.57647 0 0 -136.361 PRESSURE: 1134700 -10931.7 75.6806 -151.187 75.6806 -10995.5 -179.928 -161.911 -172.49 -12703.5 GPRESSURE: 1134700 1160.41 77.6754 36.6208 39.3648 1355.6 15.9279 -41.8295 -74.1524 -841.485 PRESSAVG: 1134700 692.029 -21.1745 67.0578 -21.1745 670.861 -76.9703 56.3064 -70.172 -1375.66 GPRESSAVG: 1134700 694.32 -9.38449 77.4471 -25.0236 676.837 -68.693 53.0105 -71.0662 -1379 ENERGY: 1134700 6299.0006 12262.2294 5046.5154 253.5050 -113375.9580 1353.2102 5.1791 0.0000 35214.7401 -52941.5782 308.5297 -88156.3183 -52763.2118 310.1758 -11543.5619 558.1741 454651.4585 -4.2567 -2.6153 SMD 1134800 -14.8455 -9.70234 -5.44231 0 0 -183.315 PRESSURE: 1134800 -11055.5 -90.6713 -39.5887 -90.6713 -11298.9 -37.0861 -42.3436 -31.6377 -13471.4 GPRESSURE: 1134800 820.518 -61.685 126.261 -84.8469 511.21 -22.7904 -22.7458 -56.5662 -1392.72 PRESSAVG: 1134800 689.866 -27.1697 -9.5384 -27.1697 675.943 136.272 -13.0395 144.675 -1373.5 GPRESSAVG: 1134800 686.953 -35.0861 -9.87399 -39.0844 673.109 129.508 -18.5149 147.723 -1374.74 ENERGY: 1134800 6409.9884 12298.5049 5043.4177 252.9134 -113076.6391 1134.8969 3.4008 0.0000 35012.2113 -52921.3059 306.7552 -87933.5171 -52745.4932 309.1534 -11941.9447 -20.3324 455070.4628 -2.5639 -4.8922 SMD 1134900 -14.7345 -9.50876 -5.69809 0 0 -94.8076 PRESSURE: 1134900 -11390.7 31.4464 206.27 31.4464 -11274.9 -44.5222 205.454 -47.2873 -13854.9 GPRESSURE: 1134900 704.62 0.279682 173.204 -73.256 554.179 17.4664 177.834 68.6265 -1655.27 PRESSAVG: 1134900 695.604 -94.6121 84.0338 -94.6121 675.78 48.1671 82.6284 49.9263 -1331.2 GPRESSAVG: 1134900 711.48 -88.6866 87.0786 -92.3407 680.548 38.1525 76.3646 51.3487 -1326.89 ENERGY: 1134900 6336.9283 12265.8136 5007.4536 266.7392 -113109.0529 1052.3099 2.4607 0.0000 35223.5497 -52953.7978 308.6068 -88177.3475 -52772.1445 308.7759 -12173.5059 -132.1584 455406.5721 13.3950 21.7109 SMD 1135000 -14.0446 -9.46051 -6.00189 0 -0 10.3839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1135000 -11526.2 73.0001 321.022 73.0001 -11424.7 -202.685 317.632 -196.122 -13502.8 GPRESSURE: 1135000 867.784 24.1027 217.085 31.7092 815.398 -197.7 155.354 -33.388 -1289.09 PRESSAVG: 1135000 735.868 2.25278 85.5185 2.25278 642.222 79.2971 84.0357 80.6213 -1343.79 GPRESSAVG: 1135000 735.811 -8.08315 77.3507 4.94598 644.069 80.1873 81.938 77.7458 -1341.31 TIMING: 1135000 CPU: 25909, 0.0228489/step Wall: 25909, 0.0228489/step, 30.8778 hours remaining, 176.097656 MB of memory 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 6420.9513 12350.5442 5055.1526 247.6302 -113450.2555 1218.0247 2.0369 0.0000 35133.3089 -53022.6066 307.8162 -88155.9155 -52842.3741 309.4916 -12151.2659 131.3627 455263.2350 11.4318 12.8564 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 -13.5226 -9.12436 -6.079 0 -0 36.8229 PRESSURE: 1135100 -12112 58.7339 326.332 58.7339 -11748.4 176.569 320.333 185.332 -13961.2 GPRESSURE: 1135100 113.998 105.843 317.158 24.6158 701.833 34.1256 357.483 138.702 -1546.25 PRESSAVG: 1135100 675.195 -84.0233 110.895 -84.0233 684.053 42.0565 106.892 48.4246 -1364.99 GPRESSAVG: 1135100 659.253 -88.2444 117.211 -76.8614 687.091 43.9458 117.123 54.5335 -1374.72 ENERGY: 1135100 6359.1901 12274.7476 5074.6306 253.7884 -113429.2363 1216.2266 2.4407 0.0000 35257.3695 -52990.8427 308.9031 -88248.2123 -52795.2333 308.7740 -12607.1787 -243.4731 456621.8250 -1.9137 -9.4588 SMD 1135200 -13.7823 -9.22763 -6.06377 0 -0 31.1853 PRESSURE: 1135200 -11478.9 -190.435 370.999 -190.435 -11196.9 230.792 370.62 245.332 -13628.7 GPRESSURE: 1135200 833.856 -80.3317 335.92 -46.284 1215.23 199.993 105.882 117.868 -1179.75 PRESSAVG: 1135200 641.939 64.5659 146.994 64.5659 698.96 87.5878 145.982 100.789 -1372.11 GPRESSAVG: 1135200 641.795 74.6398 139.066 61.9418 688.017 89.8405 154.302 94.8865 -1356.36 ENERGY: 1135200 6387.5342 12312.0922 5046.7662 258.2456 -113614.7822 1380.2439 3.2068 0.0000 35161.0648 -53065.6285 308.0594 -88226.6933 -52877.0726 308.7364 -12101.4960 289.7794 455202.9149 -10.4022 -8.8483 SMD 1135300 -13.7019 -9.18989 -5.80759 0 0 -58.1587 PRESSURE: 1135300 -11471.3 -204.585 113.326 -204.585 -10889.2 552.695 105.954 568.226 -13094.7 GPRESSURE: 1135300 701.231 -147.616 -66.0983 -224.795 1145.83 262.276 -141.579 248.706 -957.514 PRESSAVG: 1135300 724.527 -71.8712 153.584 -71.8712 652.989 28.4803 150.6 43.1494 -1396.74 GPRESSAVG: 1135300 724.795 -75.5781 161.879 -79.0302 652.147 31.8026 137.043 37.4392 -1404.34 ENERGY: 1135300 6365.9402 12256.5922 5032.8349 237.0149 -113374.6927 1286.3159 2.8906 0.0000 35115.9887 -53077.1153 307.6645 -88193.1040 -52891.3860 308.8939 -11818.3851 296.5166 455804.3348 -6.4070 -9.1320 SMD 1135400 -14.0821 -9.67621 -5.8525 0 0 -42.9021 PRESSURE: 1135400 -11618 -43.5226 558.827 -43.5226 -11716.7 522.32 547.925 533.913 -13554.8 GPRESSURE: 1135400 382.183 -7.9489 402.742 91.3952 315.741 272.29 357.367 364.485 -1535.86 PRESSAVG: 1135400 591.65 -96.844 127.159 -96.844 766.925 121.105 119.486 133.454 -1353.09 GPRESSAVG: 1135400 592.736 -96.6262 117.836 -94.5394 774.122 128.772 128.953 133.593 -1363.17 ENERGY: 1135400 6359.6724 12205.1917 5004.8016 251.0511 -113395.3052 1172.7725 1.4654 0.0000 35257.4712 -53142.8793 308.9040 -88400.3505 -52955.1527 309.8280 -12296.5030 -279.3131 456501.2934 1.8282 1.2285 SMD 1135500 -14.6501 -9.68051 -5.5988 0 0 -131.386 PRESSURE: 1135500 -11732.5 -219.122 205.667 -219.122 -11197.2 203.828 196.519 210.908 -13102.8 GPRESSURE: 1135500 627.833 109.286 97.7452 -12.9686 1000.12 138.963 247.667 208.21 -959.773 PRESSAVG: 1135500 616.001 -1.86057 78.5704 -1.86057 746.314 88.0467 67.5411 96.931 -1350.91 GPRESSAVG: 1135500 626.123 -5.32093 79.6581 -6.4327 741.088 83.2211 77.2433 94.7907 -1339.73 ENERGY: 1135500 6365.4067 12238.0034 4995.5914 241.2597 -113227.6967 1103.9053 2.3479 0.0000 35254.4667 -53026.7157 308.8777 -88281.1823 -52836.4233 308.7987 -12010.8374 222.7255 455796.5818 3.8026 9.1603 SMD 1135600 -14.8654 -9.35636 -5.31788 0 0 -229.323 PRESSURE: 1135600 -11345.3 -289.491 351.063 -289.491 -11596.4 433.725 341.638 445.697 -13253 GPRESSURE: 1135600 797.538 -204.084 140.584 -198.339 555.565 206.258 228.834 394.545 -1317.45 PRESSAVG: 1135600 685.786 -103.71 197.763 -103.71 618.858 37.3523 187.298 46.9104 -1298.83 GPRESSAVG: 1135600 679.61 -93.002 204.236 -90.5557 619.049 27.5763 172.805 46.9187 -1301.73 ENERGY: 1135600 6362.5781 12231.1104 5007.3082 250.8289 -113286.9234 1253.7661 3.4629 0.0000 35135.7306 -53042.1383 307.8374 -88177.8689 -52854.0457 309.2268 -12064.9085 11.8849 456308.0094 1.9395 -1.0237 SMD 1135700 -14.5338 -9.29054 -5.5796 0 0 -138.749 PRESSURE: 1135700 -11368.6 35.2306 61.7432 35.2306 -11503.7 104.943 56.5157 118.528 -12874.3 GPRESSURE: 1135700 1023.7 -115.908 65.5924 4.6088 748.433 6.20597 28.0064 129.442 -1002.75 PRESSAVG: 1135700 562.763 -49.434 37.1624 -49.434 579.38 24.8449 28.4953 38.0707 -1202.81 GPRESSAVG: 1135700 564.971 -48.5613 28.5164 -53.5145 586.949 32.5445 30.3265 46.9697 -1209.95 ENERGY: 1135700 6404.4725 12221.0543 4935.7774 239.3313 -113316.0812 1235.5124 2.9328 0.0000 35262.4832 -53014.5173 308.9479 -88277.0005 -52829.3024 308.0225 -11915.5421 256.4609 456400.4281 -20.2214 -19.3442 SMD 1135800 -14.5405 -9.18735 -5.96458 0 0 -5.35631 PRESSURE: 1135800 -11815.2 -187.023 -235.277 -187.023 -11911.9 251.969 -248.263 264.083 -13190.3 GPRESSURE: 1135800 605.931 -48.5669 79.6252 -30.1472 444.906 111.365 -94.3227 36.0221 -1057.86 PRESSAVG: 1135800 558.074 -126.169 -17.8521 -126.169 567.132 36.1165 -26.2062 46.9724 -1180.42 GPRESSAVG: 1135800 555.612 -125.428 -14.2082 -125.727 570.747 41.3967 -36.2838 45.427 -1171.91 ENERGY: 1135800 6473.1216 12356.9184 5030.7654 254.9552 -113585.4899 1342.9700 2.9862 0.0000 35044.1094 -53079.6638 307.0347 -88123.7732 -52893.5475 309.0147 -12305.7972 -2.3406 455856.6754 -18.4054 -15.1844 SMD 1135900 -14.3153 -9.7638 -5.96246 0 0 -6.44119 PRESSURE: 1135900 -11687.5 -335.945 129.495 -335.945 -11400.6 19.5164 112.777 31.2506 -13098.8 GPRESSURE: 1135900 511.922 -105.451 79.7192 -73.8021 1003.19 -13.2617 246.401 -85.9227 -1091.72 PRESSAVG: 1135900 605.239 -20.6337 -54.6159 -20.6337 653.238 -47.9638 -69.1728 -35.7913 -1239.98 GPRESSAVG: 1135900 612.246 -21.4275 -50.065 -23.1525 639.243 -60.5602 -69.5692 -37.0796 -1240.87 ENERGY: 1135900 6262.5404 12334.4819 4992.9655 249.3997 -113526.1786 1336.4569 2.7047 0.0000 35220.6119 -53127.0175 308.5811 -88347.6295 -52940.6054 309.1240 -12062.3079 141.1307 455390.9854 6.1670 3.5383 SMD 1136000 -14.269 -9.34025 -6.16682 0 -0 64.2039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1136000 -11912.3 -277.097 -176.9 -277.097 -11764.3 -31.4059 -185.677 -24.3664 -13327.1 GPRESSURE: 1136000 359.97 -45.1364 -73.4085 10.0125 407.204 -190.039 -213.698 -42.9708 -1458.27 PRESSAVG: 1136000 577.046 -72.5484 22.5669 -72.5484 691.702 -39.8245 10.6626 -32.2415 -1203.25 GPRESSAVG: 1136000 570.4 -67.7063 20.3881 -73.6415 698.679 -36.9138 4.48647 -30.2214 -1208.54 TIMING: 1136000 CPU: 25931.8, 0.0228649/step Wall: 25931.8, 0.0228649/step, 30.893 hours remaining, 176.097656 MB of memory 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 6348.8360 12100.0063 5007.6242 247.8831 -113064.8776 1037.4065 0.8190 0.0000 35237.8197 -53084.4827 308.7319 -88322.3024 -52904.3882 309.0445 -12334.5731 -230.3671 456854.4982 21.8318 20.1792 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 -14.0612 -9.00357 -6.13776 0 -0 53.7622 PRESSURE: 1136100 -12136.1 -12.0126 -21.3009 -12.0126 -10764.8 188.543 -24.0519 184.382 -13154.6 GPRESSURE: 1136100 260.228 -37.3982 -10.8869 -55.5816 1098.8 -46.8671 -187.719 64.3931 -1040.95 PRESSAVG: 1136100 535.2 -108.862 -51.6005 -108.862 715.332 34.4662 -58.914 36.0519 -1221.26 GPRESSAVG: 1136100 527.205 -117.803 -56.2599 -106.304 717.638 37.6394 -57.3855 35.3963 -1218.23 ENERGY: 1136100 6332.6678 12319.2651 5012.6739 254.0991 -113607.8368 1261.5411 0.0643 0.0000 35401.0802 -53026.4454 310.1622 -88427.5256 -52831.4380 308.5272 -12018.5131 106.0282 456009.4726 9.7572 8.8712 SMD 1136200 -13.9858 -9.48816 -6.21029 0 -0 78.6126 PRESSURE: 1136200 -11180.2 42.8433 -14.2639 42.8433 -11468.9 73.9893 -16.5903 68.7495 -13311.8 GPRESSURE: 1136200 1035.1 26.7828 -152.72 -80.5135 545.358 -20.5745 67.9591 46.7943 -1072.47 PRESSAVG: 1136200 572.941 -29.0345 -13.8661 -29.0345 827.376 -25.0099 -16.2274 -27.2688 -1360.87 GPRESSAVG: 1136200 581.625 -37.2437 -13.3907 -26.2315 824.063 -32.8344 2.59075 -25.3814 -1363.37 ENERGY: 1136200 6415.9061 12218.5662 5020.5910 242.2701 -113378.1138 1454.8687 0.7980 0.0000 35159.9266 -52865.1871 308.0494 -88025.1137 -52680.3670 309.5507 -11986.9621 169.3312 456952.6377 13.1505 14.1049 LDB: ============= START OF LOAD BALANCING ============== 25945.1 LDB: ============== END OF LOAD BALANCING =============== 25945.1 SMD 1136300 -14.1872 -9.45182 -5.78853 0 0 -68.2536 PRESSURE: 1136300 -12009.7 -325.604 -171.954 -325.604 -11757.3 -76.5019 -168.575 -77.0775 -13558 GPRESSURE: 1136300 203.805 -337.86 -346.754 -214.355 483.723 139.074 -360.68 -48.9686 -1286.54 PRESSAVG: 1136300 497.941 -70.8515 -21.8045 -70.8515 834.484 84.4537 -20.7819 80.8054 -1358.98 GPRESSAVG: 1136300 502.276 -58.814 -20.9365 -75.0994 833.793 89.3963 -26.6959 72.8258 -1354.54 ENERGY: 1136300 6473.4277 12140.3784 5009.4636 249.3376 -113439.1790 1351.5507 1.9060 0.0000 35396.5708 -52816.5443 310.1227 -88213.1151 -52633.3876 309.6562 -12441.6757 -199.6697 455763.1371 -8.8515 -6.1585 LDB: ============= START OF LOAD BALANCING ============== 25947.4 LDB: TIME 25947.4 LOAD: AVG 1.57132 MAX 1.63711 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2916 LDB: TIME 25947.4 LOAD: AVG 1.57132 MAX 1.63711 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2916 LDB: ============== END OF LOAD BALANCING =============== 25947.4 SMD 1136400 -13.9825 -9.51042 -5.66695 0 0 -110.838 PRESSURE: 1136400 -11069.1 144.274 157.042 144.274 -11278.6 -17.2379 158.549 -15.6461 -13559.3 GPRESSURE: 1136400 1017.91 120.992 128.722 100.768 1067.33 167.233 28.4225 123.076 -1097.88 PRESSAVG: 1136400 636.358 -30.9775 -16.9001 -30.9775 902.758 -8.01154 -13.851 -7.8833 -1476.92 GPRESSAVG: 1136400 634.935 -42.8689 -11.1901 -28.4628 902.819 -8.47447 -25.3896 -3.32221 -1478.24 ENERGY: 1136400 6419.0001 12283.0531 5008.4642 258.1238 -113407.1390 1297.5550 3.1912 0.0000 35352.6432 -52785.1084 309.7379 -88137.7516 -52594.1034 310.7066 -11969.0108 329.1214 455000.9060 20.7327 19.8383 SMD 1136500 -13.9025 -9.35 -5.91663 0 0 -24.4453 PRESSURE: 1136500 -12009.1 -113.593 96.5114 -113.593 -12114.1 295.417 95.2254 294.561 -14544.2 GPRESSURE: 1136500 251.489 -109.626 46.6175 53.9562 13.2166 88.4278 50.0865 87.6865 -2179.91 PRESSAVG: 1136500 622.804 -28.0124 88.5692 -28.0124 712.856 -10.0179 89.439 -9.86484 -1351.79 GPRESSAVG: 1136500 613.514 -26.7423 81.1006 -24.4959 715.551 -17.834 95.7617 -15.2071 -1350.22 ENERGY: 1136500 6524.6940 12216.9556 5070.8133 230.6895 -113072.1443 968.0095 2.7426 0.0000 35288.6220 -52769.6179 309.1770 -88058.2399 -52585.8499 310.4267 -12889.1420 -638.4019 456077.0620 -5.3777 -7.0510 SMD 1136600 -13.9605 -9.55652 -6.63615 0 -0 225.164 PRESSURE: 1136600 -10878.9 -1.10405 47.6152 -1.10405 -10813.9 128.017 43.0712 130.838 -13122.7 GPRESSURE: 1136600 1115.66 81.5212 99.2926 -15.1992 1260.68 48.8406 -61.8226 -103.827 -996.721 PRESSAVG: 1136600 690.631 -14.7085 2.16027 -14.7085 678.619 -7.42343 1.37995 -7.73791 -1392.68 GPRESSAVG: 1136600 690.094 -0.0836589 5.5262 -31.3142 670.297 -0.162879 8.27126 -2.07623 -1395.48 ENERGY: 1136600 6323.2097 12261.0589 5047.2217 257.2005 -113284.8979 1347.9848 1.1343 0.0000 35340.4111 -52706.6769 309.6307 -88047.0880 -52521.8799 310.3346 -11605.1771 459.8726 456156.1145 -7.8098 -11.6948 SMD 1136700 -14.4164 -9.56945 -6.33586 0 -0 120.497 PRESSURE: 1136700 -11649.6 -47.0719 246.229 -47.0719 -11418.6 381.064 238.056 381.441 -13716.4 GPRESSURE: 1136700 606.091 -21.5694 318.578 -23.9086 743.631 -15.6286 87.4119 67.3526 -1590.04 PRESSAVG: 1136700 631.522 -25.459 -11.532 -25.459 725.687 -23.6989 -19.4036 -21.4525 -1385.87 GPRESSAVG: 1136700 638.63 -32.8912 -6.87655 -12.0013 736.043 -24.8754 -23.0714 -17.9089 -1387.55 ENERGY: 1136700 6475.2641 12286.4791 5045.6471 251.2178 -113242.1918 1079.8418 1.2856 0.0000 35361.9981 -52740.4584 309.8198 -88102.4564 -52554.9973 309.6439 -12261.5311 -80.1060 455605.5572 -9.5544 -4.2912 SMD 1136800 -14.5219 -9.5025 -5.47316 0 0 -179.547 PRESSURE: 1136800 -11531.6 -105.932 182.264 -105.932 -11796.7 446.583 180.531 450.355 -14083.4 GPRESSURE: 1136800 751.854 -81.5103 -89.9616 -213.227 496.356 243.445 124.188 188.422 -1913.2 PRESSAVG: 1136800 638.96 -33.6812 83.4853 -33.6812 701.285 25.6663 78.4879 26.7001 -1434.9 GPRESSAVG: 1136800 641.874 -38.0043 80.6671 -36.7209 699.334 20.6411 75.885 17.972 -1429.36 ENERGY: 1136800 6372.4615 12372.9386 4990.9631 260.1349 -113115.9765 1011.9964 1.8924 0.0000 35454.0679 -52651.5216 310.6265 -88105.5895 -52465.6105 310.8328 -12470.6044 -221.6632 455596.5470 -31.5522 -29.3842 SMD 1136900 -14.4993 -9.79022 -5.31045 0 0 -236.42 PRESSURE: 1136900 -11720.9 -372.17 342.222 -372.17 -11246.7 315.59 340.936 327.933 -13733.7 GPRESSURE: 1136900 469.049 -328.579 195.345 -182.071 1028.31 130.06 193.705 100.569 -1367.15 PRESSAVG: 1136900 605.012 -140.702 154.237 -140.702 774.666 82.4111 154.111 90.1863 -1318.32 GPRESSAVG: 1136900 602.621 -145.972 155.842 -136.259 769.708 82.4572 144.572 98.0031 -1324.13 ENERGY: 1136900 6478.0004 12370.3306 4974.3268 241.8904 -112915.1043 1015.8327 2.5545 0.0000 35258.3072 -52573.8618 308.9114 -87832.1690 -52385.8267 310.9426 -12233.7997 43.4032 455908.0260 20.4529 16.0648 SMD 1137000 -14.793 -9.66899 -5.77204 0 0 -76.4118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1137000 -12374.8 94.0384 137.538 94.0384 -11768.8 61.8948 135.196 76.0952 -14649.9 GPRESSURE: 1137000 -87.1025 142.841 86.3979 127.455 443.304 25.8498 184.682 34.7446 -2254.93 PRESSAVG: 1137000 678.468 -132.754 275.207 -132.754 745.435 32.4977 271.607 43.7637 -1376.2 GPRESSAVG: 1137000 677.692 -128.364 271.765 -129.382 737.077 36.3652 282.008 44.3215 -1370.21 TIMING: 1137000 CPU: 25954.7, 0.0228677/step Wall: 25954.7, 0.0228677/step, 30.8905 hours remaining, 176.097656 MB of memory 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 6510.3983 12337.2591 4967.3433 241.5618 -113200.9785 1077.4671 1.2376 0.0000 35469.4444 -52596.2668 310.7612 -88065.7112 -52410.6033 310.3716 -12931.1727 -632.9094 456310.9569 15.9016 14.8537 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 -14.5848 -9.61573 -6.27726 0 -0 98.7522 PRESSURE: 1137100 -11085.1 -194.573 -203.145 -194.573 -11206.9 389.928 -210.963 393.973 -13442.8 GPRESSURE: 1137100 1364.46 -30.0356 -271.646 -281.058 857.228 178.613 -107.845 60.1514 -957.141 PRESSAVG: 1137100 599.904 -85.3671 72.0074 -85.3671 860.746 -85.0432 68.4964 -73.3518 -1448.29 GPRESSAVG: 1137100 604.079 -89.2805 68.5518 -85.2994 868.834 -74.8768 74.2428 -80.0662 -1454.97 ENERGY: 1137100 6426.0230 12400.1536 4989.5452 270.8722 -113497.5068 1294.1209 1.2767 0.0000 35450.0682 -52665.4470 310.5915 -88115.5152 -52480.0422 310.7237 -11911.5666 421.5144 455413.7220 4.1196 5.9822 SMD 1137200 -14.368 -10.0593 -6.13771 0 -0 49.9237 PRESSURE: 1137200 -11641.5 -124.099 222.662 -124.099 -11097.3 -152.145 214.723 -148.894 -14305.4 GPRESSURE: 1137200 389.604 -63.1763 193.305 63.2908 784.931 -199.027 148.058 -130.181 -1635.32 PRESSAVG: 1137200 703.098 -106.61 132.041 -106.61 788.238 -18.7164 122.148 -11.2303 -1421.64 GPRESSAVG: 1137200 692.755 -99.4009 131.167 -116.265 781.349 -33.3857 117.807 -7.66683 -1421.12 ENERGY: 1137200 6413.6728 12347.5676 5031.4555 261.6090 -113414.3961 1217.7718 0.5938 0.0000 35545.3672 -52596.3584 311.4264 -88141.7256 -52408.6799 311.4723 -12348.1090 -153.5937 455059.6947 23.2309 17.6608 SMD 1137300 -14.3644 -9.93808 -5.55176 0 0 -153.98 PRESSURE: 1137300 -11906.7 -305.118 248.043 -305.118 -10977.1 -69.5651 249.142 -63.2549 -13682.6 GPRESSURE: 1137300 468.582 -195.867 162.53 -237.024 939.128 -110.365 252.707 9.85451 -1336.94 PRESSAVG: 1137300 622.058 -74.1494 184.03 -74.1494 789.403 -22.178 180.215 -16.2928 -1451.68 GPRESSAVG: 1137300 615.853 -77.0331 189.404 -71.6187 790.289 -12.8271 179.813 -23.3873 -1445.91 ENERGY: 1137300 6447.2959 12300.9625 5012.6635 248.9458 -113333.3969 1313.3805 1.4811 0.0000 35403.4435 -52605.2242 310.1830 -88008.6676 -52415.6694 311.1313 -12188.7951 23.5889 455358.8078 -13.4067 -13.2545 SMD 1137400 -14.4529 -9.92395 -5.56113 0 0 -151.073 PRESSURE: 1137400 -11405.3 114.557 183.388 114.557 -11368.9 49.7781 187.026 53.1719 -13108.9 GPRESSURE: 1137400 991.521 211.319 194.828 166.905 942.723 -1.64701 -11.7369 26.6968 -1015.86 PRESSAVG: 1137400 608.719 -91.6511 137.834 -91.6511 814.355 -37.5377 141.848 -33.2392 -1369.29 GPRESSAVG: 1137400 625.857 -87.8769 141.336 -84.9033 818.52 -42.2528 137.984 -27.2554 -1375.66 ENERGY: 1137400 6478.5429 12287.6178 5017.2022 251.2302 -113556.3326 1387.4542 2.1393 0.0000 35503.8445 -52628.3014 311.0626 -88132.1459 -52444.7840 311.0146 -11961.0422 306.1268 455305.5340 17.9295 22.9045 SMD 1137500 -14.1698 -9.71173 -6.09135 0 -0 32.7773 PRESSURE: 1137500 -11540.6 185.363 40.3766 185.363 -11531.7 90.0988 39.1019 106.579 -13117.8 GPRESSURE: 1137500 601.657 -20.7535 67.1164 71.4755 461.63 -39.4456 -125.48 71.6072 -1139.52 PRESSAVG: 1137500 567.018 -47.4482 134.898 -47.4482 749.832 -5.72518 135.594 2.38424 -1353.44 GPRESSAVG: 1137500 560.658 -55.9464 133.91 -64.4587 752.997 -0.0517781 136.879 7.47979 -1356.05 ENERGY: 1137500 6358.0619 12263.9174 5027.4231 241.0211 -113088.7005 1034.1772 1.5766 0.0000 35446.5106 -52716.0125 310.5603 -88162.5232 -52525.4193 310.5969 -12063.3287 -25.4099 456465.7217 -12.1952 -14.1316 SMD 1137600 -14.079 -9.4657 -5.93383 0 0 -22.2911 PRESSURE: 1137600 -11605.6 16.5444 188.877 16.5444 -11216.6 234.479 186.432 249.147 -14147.5 GPRESSURE: 1137600 495.459 63.8503 -29.5785 -69.6753 815.747 212.586 2.07952 204.75 -1461.22 PRESSAVG: 1137600 589.185 -24.7049 218.708 -24.7049 780.022 21.2265 216.185 37.1414 -1274.88 GPRESSAVG: 1137600 585.792 -15.7603 212.297 -3.53932 763.564 11.5804 228.457 42.5179 -1257.69 ENERGY: 1137600 6446.4373 12420.1501 4972.4863 254.0305 -113384.6500 1166.3728 1.3794 0.0000 35472.6534 -52651.1403 310.7893 -88123.7937 -52465.4233 310.5376 -12323.2281 -50.0041 455486.5017 31.4422 30.5550 SMD 1137700 -13.9623 -9.26031 -5.56791 0 0 -149.757 PRESSURE: 1137700 -11471.2 -179.186 79.5154 -179.186 -11519.5 304.446 79.147 313.211 -13602.2 GPRESSURE: 1137700 659.962 -109.936 122.465 -125.734 338.727 136.648 1.85691 172.379 -1497.32 PRESSAVG: 1137700 534.615 -68.3239 235.572 -68.3239 706.435 8.81658 236.415 22.457 -1214.77 GPRESSAVG: 1137700 537.739 -56.9079 234.985 -74.2927 714.53 11.8388 229.732 12.59 -1221.89 ENERGY: 1137700 6459.8560 12275.3857 4968.1467 260.2754 -113229.3327 1075.7280 0.9558 0.0000 35429.5176 -52759.4676 310.4114 -88188.9852 -52573.0665 311.1435 -12197.6043 -166.2114 456472.3640 8.7591 10.1266 SMD 1137800 -13.924 -9.40614 -5.66408 0 0 -116.698 PRESSURE: 1137800 -11600.4 -178.117 216.94 -178.117 -11006.1 124.384 219.988 131.725 -13509.1 GPRESSURE: 1137800 686.098 -147.031 120.015 -161.219 770.372 174.788 77.9825 276.401 -1167.25 PRESSAVG: 1137800 546.534 -23.2918 100.556 -23.2918 668.334 54.4327 99.9565 61.5944 -1274.68 GPRESSAVG: 1137800 550.712 -31.9133 104.292 -29.1199 671.436 61.2552 93.4372 73.5034 -1277.82 ENERGY: 1137800 6396.5164 12394.3124 4977.8772 250.3467 -113469.5559 1246.5596 1.7808 0.0000 35447.7786 -52754.3842 310.5714 -88202.1628 -52564.3576 310.9695 -12038.5561 96.4064 455467.6943 -19.9369 -18.5573 SMD 1137900 -13.9653 -9.21606 -5.87788 0 0 -42.7708 PRESSURE: 1137900 -11890.8 -23.6579 325.622 -23.6579 -11566.1 -162.905 339.016 -162.25 -13409.2 GPRESSURE: 1137900 739.632 -48.2483 358.724 141.96 746.24 -183.031 291.729 -164.704 -1058.94 PRESSAVG: 1137900 550.359 -113.312 144.822 -113.312 676.288 32.9532 152.312 36.8053 -1231.75 GPRESSAVG: 1137900 553.082 -109.863 141.25 -113.508 690.923 37.0047 157.987 34.6094 -1237.26 ENERGY: 1137900 6476.0942 12405.2524 5009.7542 267.0116 -113302.0844 1238.9200 1.2446 0.0000 35095.9562 -52807.8510 307.4889 -87903.8072 -52623.8641 310.9719 -12288.7118 142.3099 455536.9631 -1.7021 2.2489 SMD 1138000 -13.71 -8.87319 -6.20272 0 -0 69.7283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1138000 -12129.2 -407.574 316.245 -407.574 -11960.4 -106.708 331.528 -111.889 -13645.3 GPRESSURE: 1138000 388.748 -348.202 200.987 -302.688 284.875 -154.191 373.624 -221.827 -1608.08 PRESSAVG: 1138000 630.692 -141.932 175.069 -141.932 638.822 47.8158 188.021 47.383 -1269.06 GPRESSAVG: 1138000 619.603 -151.265 181.945 -146.056 631.391 39.7655 175.662 38.0573 -1263.53 TIMING: 1138000 CPU: 25977.5, 0.0228329/step Wall: 25977.5, 0.0228329/step, 30.8371 hours remaining, 176.097656 MB of memory 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 6454.6721 12316.5710 4993.3309 268.2084 -113318.0027 978.3454 1.2017 0.0000 35393.0970 -52912.5762 310.0923 -88305.6732 -52729.6982 309.7206 -12578.2821 -311.4864 455379.6857 0.1510 -4.1785 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 -13.3902 -9.36065 -5.77265 0 0 -80.0229 PRESSURE: 1138100 -11833.9 -176.526 392.79 -176.526 -11010.5 245.687 406.855 253.145 -12988.6 GPRESSURE: 1138100 996.007 -246.271 160.457 -321.87 1135.74 233.598 183.663 33.0366 -886.967 PRESSAVG: 1138100 605.393 -84.8881 159.26 -84.8881 703.808 59.0109 172.711 60.6965 -1349.06 GPRESSAVG: 1138100 607.752 -84.3279 156.702 -77.1303 694.704 55.3299 184.941 50.4545 -1350.89 ENERGY: 1138100 6417.0942 12409.6729 4999.6863 243.7102 -113964.1028 1549.6718 1.2738 0.0000 35456.6061 -52886.3874 310.6487 -88342.9935 -52699.7525 310.4787 -11944.3139 414.9272 454093.5399 -13.2848 -16.1458 SMD 1138200 -13.8353 -9.00746 -5.22261 0 0 -271.451 PRESSURE: 1138200 -11657.8 -342.442 406.289 -342.442 -11571.5 74.9164 424.308 69.6549 -13760.7 GPRESSURE: 1138200 621.253 -365.687 179.941 -220.116 887.362 -3.55477 183.173 -55.0107 -1814.84 PRESSAVG: 1138200 532.916 -153.447 172.812 -153.447 752.16 -58.1526 190.309 -57.7755 -1352.09 GPRESSAVG: 1138200 530.044 -145.023 176.451 -154.887 752.821 -49.494 183.032 -49.6929 -1348.4 ENERGY: 1138200 6406.6850 12235.1137 5052.7846 271.1458 -113323.7531 1076.9281 1.6645 0.0000 35331.3364 -52948.0948 309.5512 -88279.4313 -52763.7878 310.7372 -12329.9771 -102.0737 455025.8023 -22.3373 -21.8465 SMD 1138300 -14.0813 -9.53018 -5.43357 0 0 -198.513 PRESSURE: 1138300 -11258.3 -4.98984 166.512 -4.98984 -11346.7 -12.734 176.044 -15.9244 -13105.9 GPRESSURE: 1138300 874.596 38.1608 56.4875 -76.3411 1030.38 -36.0939 240.11 -233.127 -1053.78 PRESSAVG: 1138300 634.674 -70.7235 64.6286 -70.7235 549.653 -83.955 77.7595 -87.9075 -1279.23 GPRESSAVG: 1138300 633.55 -70.3446 55.422 -72.9919 555.579 -97.896 87.813 -84.9564 -1276.62 ENERGY: 1138300 6373.1519 12307.2898 4993.1795 254.2471 -113433.1011 1192.0353 1.1770 0.0000 35381.9258 -52930.0947 309.9944 -88312.0204 -52738.8845 309.9675 -11903.6161 283.7319 454669.2383 -31.6339 -29.1634 SMD 1138400 -13.8809 -10.1695 -5.67913 0 0 -113.553 PRESSURE: 1138400 -11202.1 53.6052 268.922 53.6052 -11951.2 -112.237 274.858 -111.335 -13632.3 GPRESSURE: 1138400 666.887 -154.391 182.962 -3.66751 286.279 130.714 54.8026 -88.3615 -1358.78 PRESSAVG: 1138400 643.962 -72.1969 108.841 -72.1969 629.02 -32.3222 118.247 -36.2663 -1167.69 GPRESSAVG: 1138400 652.48 -87.0881 115.924 -72.7246 622.61 -16.4466 115.833 -37.3496 -1171.06 ENERGY: 1138400 6293.0783 12282.7995 5013.8876 260.5166 -113303.9884 1150.9814 0.7092 0.0000 35390.8786 -52911.1371 310.0729 -88302.0158 -52715.3057 309.8032 -12261.8650 -135.2051 454975.7569 35.0959 34.6760 SMD 1138500 -14.1519 -9.96983 -6.01215 0 -0 1.79065 PRESSURE: 1138500 -11046.8 86.4287 65.876 86.4287 -11730.9 -194.517 65.9224 -185.795 -13217.7 GPRESSURE: 1138500 716.25 -81.635 59.945 -21.2444 696.962 -11.0495 182.459 -18.6195 -1101.13 PRESSAVG: 1138500 608.222 -48.5846 32.3272 -48.5846 533.481 -142.324 32.4105 -136.5 -1161.61 GPRESSAVG: 1138500 605.515 -39.5418 23.6332 -50.0082 536.554 -145.848 32.9773 -131.642 -1160.33 ENERGY: 1138500 6465.2928 12279.5205 4967.6295 240.2535 -113517.3138 1328.9335 1.4893 0.0000 35170.7774 -53063.4173 308.1445 -88234.1947 -52884.4662 308.8517 -11998.4661 104.0266 455140.5677 -6.6360 -6.0873 SMD 1138600 -14.3295 -9.29102 -6.10221 0 -0 32.7276 PRESSURE: 1138600 -11390.7 -255.324 298.266 -255.324 -11538.7 -327.135 304.625 -322.228 -12856.5 GPRESSURE: 1138600 868.957 -138.06 288.589 -102.573 822.566 128.713 314.787 -299.581 -908.695 PRESSAVG: 1138600 699.971 -103.418 91.3562 -103.418 563.803 -139.026 94.6756 -131.985 -1192.79 GPRESSAVG: 1138600 705.695 -116.082 99.4959 -100.819 565.705 -134.782 96.9572 -139.478 -1201.8 ENERGY: 1138600 6338.1986 12261.3952 4969.6654 254.7631 -113409.0051 1218.1784 1.2300 0.0000 35322.3046 -53043.2698 309.4721 -88365.5745 -52848.8606 308.7355 -11928.6188 260.9429 454317.6117 23.6619 23.1992 SMD 1138700 -13.9923 -8.95319 -6.04696 0 -0 13.1857 PRESSURE: 1138700 -11607.7 -371.359 261.422 -371.359 -11314.3 -50.6886 261.428 -40.2149 -13348.9 GPRESSURE: 1138700 780.667 -185.35 436.271 -264.317 1020.66 99.0683 232.691 147.957 -1128.51 PRESSAVG: 1138700 723.015 -156.864 49.3426 -156.864 491.357 -144.298 52.6295 -139.109 -1267.63 GPRESSAVG: 1138700 722.613 -151.354 46.3138 -145.082 489.475 -148.355 41.6837 -143.579 -1259.5 ENERGY: 1138700 6347.6719 12236.0224 4981.2546 257.9574 -113761.7120 1424.2983 1.7532 0.0000 35396.0477 -53116.7065 310.1182 -88512.7542 -52928.7347 309.9333 -12090.2988 224.2721 454231.2248 -17.7516 -15.8054 SMD 1138800 -13.1609 -9.46225 -5.67365 0 0 -116.847 PRESSURE: 1138800 -11498.4 -90.3707 -141.13 -90.3707 -11583.9 -71.7741 -130.211 -66.7571 -13708.5 GPRESSURE: 1138800 669.515 -184.636 -189.982 -130.71 673.724 -12.5207 -16.5997 -82.1002 -1587.01 PRESSAVG: 1138800 650.91 -101.696 104.917 -101.696 591.262 -19.2668 110.387 -13.0896 -1291.26 GPRESSAVG: 1138800 643.826 -90.6517 99.5694 -114.884 590.233 -16.9374 113.609 -17.5946 -1285.4 ENERGY: 1138800 6359.8725 12345.6948 5022.7834 250.7072 -113457.4214 1279.1166 2.1171 0.0000 35187.3223 -53009.8076 308.2894 -88197.1299 -52825.6417 309.7917 -12263.6242 -81.2557 455597.3793 -16.3629 -17.1148 SMD 1138900 -13.2416 -9.03627 -5.27665 0 0 -255.108 PRESSURE: 1138900 -11286 184.332 141.795 184.332 -11316.5 -170.208 151.851 -174.959 -12941.2 GPRESSURE: 1138900 866.043 97.1078 -44.0654 215.781 984.347 -105.086 308.396 -82.927 -839.509 PRESSAVG: 1138900 658.583 2.63627 109.393 2.63627 631.149 -46.6291 123.226 -48.2537 -1266.93 GPRESSAVG: 1138900 657.569 1.12916 113.024 -1.60449 632.482 -48.6673 131.012 -41.285 -1266.98 ENERGY: 1138900 6335.4854 12346.9086 5060.1981 240.1391 -113579.4421 1278.1400 2.1055 0.0000 35310.9985 -53005.4669 309.3730 -88316.4654 -52812.1534 309.6655 -11847.9200 336.9606 454565.3206 7.5998 7.6895 SMD 1139000 -13.676 -9.12049 -5.89301 0 0 -41.3374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1139000 -12153.3 396.821 51.1201 396.821 -11828.1 -241.768 52.2883 -247.934 -14010 GPRESSURE: 1139000 188.139 140.938 -84.0277 22.3893 462.648 -288.716 -14.2656 -63.0634 -1879.61 PRESSAVG: 1139000 505.648 18.6395 164.687 18.6395 716.098 -132.852 168.527 -137.147 -1303.49 GPRESSAVG: 1139000 507.983 17.1911 169.093 22.3162 719.091 -129.174 170.73 -133.653 -1306.92 TIMING: 1139000 CPU: 26000.4, 0.0228493/step Wall: 26000.4, 0.0228493/step, 30.8529 hours remaining, 176.097656 MB of memory 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 6383.5458 12306.5882 5018.7283 242.3267 -113362.6474 1020.3385 2.8456 0.0000 35379.4430 -53008.8313 309.9727 -88388.2743 -52822.7323 308.9596 -12663.8075 -409.6088 455697.9069 -27.2495 -26.6140 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 -13.9192 -8.8116 -6.40648 0 -0 136.692 PRESSURE: 1139100 -11582.8 -162.132 420.47 -162.132 -11341.7 -120.812 414.879 -125.727 -13061.2 GPRESSURE: 1139100 881.364 -121.702 170.905 -43.9034 874.338 -38.4446 172.463 -58.8129 -1002.75 PRESSAVG: 1139100 447.937 -14.3289 205.97 -14.3289 842.017 -83.0313 203.199 -89.114 -1254.63 GPRESSAVG: 1139100 448.163 -14.4215 195.872 -16.5303 840.746 -84.6316 200.191 -87.5332 -1262.95 ENERGY: 1139100 6386.6610 12302.3598 5041.4124 264.2093 -113670.4919 1437.9072 1.7114 0.0000 35182.7016 -53053.5292 308.2490 -88236.2308 -52866.7218 309.0246 -11995.2339 250.9844 454934.3421 11.7754 8.6533 SMD 1139200 -14.3069 -8.57477 -6.23207 0 -0 75.7548 PRESSURE: 1139200 -11494.2 93.3933 386.323 93.3933 -11323.9 -383.521 384.589 -386.392 -13741.7 GPRESSURE: 1139200 519.346 168.236 405.662 162.623 901.234 -308.321 392.448 -261.742 -1730.85 PRESSAVG: 1139200 629.595 52.9091 265.493 52.9091 712.999 7.37685 262.56 1.94994 -1401.14 GPRESSAVG: 1139200 622.885 46.7423 264.955 65.9399 705.963 1.99349 249.414 10.0311 -1393.49 ENERGY: 1139200 6425.7529 12307.5492 5015.0610 235.2020 -113414.7748 1209.1809 2.5244 0.0000 35163.4655 -53056.0389 308.0804 -88219.5044 -52877.0630 309.6590 -12186.5647 -103.4236 455661.1798 -19.5143 -21.5482 SMD 1139300 -13.9599 -9.10153 -5.86499 0 0 -52.1112 PRESSURE: 1139300 -11846.5 248.009 401.344 248.009 -11589.1 -380.913 406.906 -383.251 -13755.7 GPRESSURE: 1139300 350.163 219.384 341.716 177.378 661.541 -388.333 310.039 -282.096 -1609.76 PRESSAVG: 1139300 588.611 56.489 279.69 56.489 774.69 -38.7865 282.576 -43.7096 -1394.28 GPRESSAVG: 1139300 596.893 47.9725 281.312 51.0469 784.872 -38.3226 278.492 -41.9473 -1391.74 ENERGY: 1139300 6478.2461 12149.2490 5013.1758 252.8600 -113218.6846 1029.8144 1.5210 0.0000 35288.6392 -53005.1792 309.1771 -88293.8184 -52825.6287 309.4698 -12397.1214 -199.3527 454500.9293 -10.3262 -3.3262 SMD 1139400 -14.0793 -9.43076 -5.90716 0 0 -37.8094 PRESSURE: 1139400 -11892 239.723 -62.5365 239.723 -11382.6 -152.234 -58.3107 -154.538 -13495.4 GPRESSURE: 1139400 371.499 -18.2712 98.6677 -60.1499 926.344 -3.72491 99.5946 -92.876 -1465.96 PRESSAVG: 1139400 586.935 129.612 131.418 129.612 755.819 -96.8354 136.14 -98.1637 -1276.16 GPRESSAVG: 1139400 579.006 141.823 141.018 127.664 761.903 -91.291 148.744 -108.267 -1281.16 ENERGY: 1139400 6347.1495 12223.2545 4996.5290 235.8810 -112869.0609 888.0574 2.4501 0.0000 35225.5396 -52950.1999 308.6243 -88175.7394 -52754.8686 309.3321 -12256.6622 -56.0396 455336.8285 22.1965 19.9150 SMD 1139500 -14.7291 -9.35196 -5.66804 0 0 -121.228 PRESSURE: 1139500 -11607 50.067 333.287 50.067 -11630.1 -252.599 340.812 -250.289 -13303 GPRESSURE: 1139500 905.648 -32.0386 271.295 -84.1818 887.67 -279.386 267.812 -130.706 -984.748 PRESSAVG: 1139500 484.949 24.3707 155.815 24.3707 824.409 -48.3068 161.596 -47.3747 -1368.06 GPRESSAVG: 1139500 494.409 24.8779 142.804 20.3741 816.319 -54.9685 161.028 -39.2164 -1369.81 ENERGY: 1139500 6412.7651 12381.5013 5044.1147 249.7627 -113665.6471 1424.9429 2.7122 0.0000 35154.1942 -52995.6541 307.9992 -88149.8483 -52809.6622 309.4347 -12180.0120 269.5235 453798.6199 -19.5681 -19.6949 SMD 1139600 -14.5333 -9.60174 -5.62239 0 0 -137.433 PRESSURE: 1139600 -11475.5 57.7311 87.7063 57.7311 -11920.2 470.921 88.0173 464.571 -13416.3 GPRESSURE: 1139600 570.285 -62.1484 93.7852 41.2359 661.193 179.569 -34.2998 329.77 -933.68 PRESSAVG: 1139600 443.054 12.0507 267.858 12.0507 730.64 -90.7575 270.331 -92.2927 -1162.41 GPRESSAVG: 1139600 438.123 6.30802 273.377 22.2674 727.042 -93.6373 264.089 -100.635 -1160.5 ENERGY: 1139600 6383.7564 12236.0184 4983.9578 239.6388 -113408.1317 1238.5792 3.3116 0.0000 35344.6205 -52978.2491 309.6676 -88322.8695 -52784.1842 309.9871 -12270.6827 99.2658 455150.2443 3.7623 1.5538 SMD 1139700 -14.4386 -9.66847 -5.69417 0 0 -112.844 PRESSURE: 1139700 -11360.5 102.133 333.839 102.133 -10944.9 165.544 333.473 156.248 -13434.4 GPRESSURE: 1139700 778.647 -2.45666 146.917 199.53 1054.97 -29.7407 124.051 188.007 -1158.39 PRESSAVG: 1139700 488.942 -75.7235 174.204 -75.7235 788.001 -6.73837 175.05 -15.8707 -1275.53 GPRESSAVG: 1139700 488.793 -61.069 176.532 -83.9143 785.16 -7.81273 171.276 -0.960603 -1277.57 ENERGY: 1139700 6379.5539 12125.6355 5030.9234 248.2676 -113344.1829 1106.7005 1.9685 0.0000 35449.5153 -53001.6181 310.5866 -88451.1334 -52810.0860 309.1558 -11913.2805 225.0749 455742.8432 0.4716 -1.2043 SMD 1139800 -14.3158 -9.41885 -5.78749 0 0 -80.7727 PRESSURE: 1139800 -11801.3 387.318 630.004 387.318 -11267.8 204.995 630.297 203.417 -13377 GPRESSURE: 1139800 819.961 350.112 432.845 265.776 814.273 102.483 212.941 119.115 -1289.88 PRESSAVG: 1139800 549.925 73.1122 341.188 73.1122 714.666 -20.5167 340.293 -22.2057 -1241.94 GPRESSAVG: 1139800 556.574 73.6382 332.073 74.8405 704.255 -10.929 353.12 -31.6049 -1249.74 ENERGY: 1139800 6423.8759 12321.5737 5020.8740 239.0367 -113167.9653 925.8900 1.8719 0.0000 35166.7697 -53068.0732 308.1094 -88234.8430 -52889.2006 309.6223 -12148.6818 114.7860 455158.2360 7.5501 3.6967 SMD 1139900 -14.1226 -9.29037 -6.29009 0 -0 93.481 PRESSURE: 1139900 -11595.6 19.4595 300.921 19.4595 -10902.4 353.387 295.825 358.586 -13864.2 GPRESSURE: 1139900 546.439 7.5589 133.237 -73.0583 1018.47 432.44 56.2422 350.66 -1534.51 PRESSAVG: 1139900 581.154 -39.4833 85.6872 -39.4833 729.577 -3.51593 82.4768 -4.0135 -1246.07 GPRESSAVG: 1139900 577.136 -44.4392 102.794 -34.764 743.469 1.40112 69.6557 -10.403 -1240.99 ENERGY: 1139900 6399.7591 12227.5940 5033.2573 238.7720 -113521.0278 1310.9910 2.9526 0.0000 35227.8874 -53079.8144 308.6448 -88307.7018 -52891.6513 308.7693 -12120.7256 10.1332 455018.2378 21.5522 26.5374 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1140000 -14.3613 -9.123 -6.19175 0 -0 58.9703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1140000 -11081.6 113.063 608.067 113.063 -10740.1 47.2692 608.086 55.5767 -13458.4 GPRESSURE: 1140000 824.76 193.105 377.225 113.081 990.091 266.213 464.815 3.92521 -1315.77 PRESSAVG: 1140000 660.284 -8.83869 71.55 -8.83869 818.96 -21.2237 69.0028 -11.9917 -1395.67 GPRESSAVG: 1140000 656.51 -6.42301 59.2507 -14.331 818.928 -30.4205 79.4516 -10.5824 -1395.5 TIMING: 1140000 CPU: 26023.3, 0.0228794/step Wall: 26023.3, 0.0228794/step, 30.8872 hours remaining, 176.097656 MB of memory 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 6289.5814 12078.9293 5025.0215 254.9034 -113326.5657 1251.1614 3.0025 0.0000 35299.3665 -53124.5998 309.2711 -88423.9664 -52934.2484 308.9269 -11760.0611 166.3611 455666.3082 27.8590 26.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES SMD 1140100 -14.4653 -9.57117 -5.35649 0 0 -231.542 PRESSURE: 1140100 -11918.9 114.592 410.613 114.592 -11650.7 -123.311 412.211 -119.532 -13747.9 GPRESSURE: 1140100 156.137 15.2054 433.614 -32.9687 440.508 -95.4588 234.091 -40.9772 -1627.81 PRESSAVG: 1140100 611.249 51.6117 173.516 51.6117 647.475 15.828 171.772 21.1185 -1250.5 GPRESSAVG: 1140100 608.785 42.3088 174.093 59.0283 653.597 15.9175 173.456 33.1688 -1250.69 ENERGY: 1140100 6358.3594 12176.3791 5048.9721 246.2857 -113364.6634 1147.9085 2.2134 0.0000 35303.0071 -53081.5381 309.3030 -88384.5452 -52898.4145 309.2660 -12439.1661 -343.7213 457116.8449 2.7404 3.8973 SMD 1140200 -14.528 -10.1334 -4.96906 0 0 -366.48 PRESSURE: 1140200 -11882.4 39.0887 184.978 39.0887 -12168.2 137.748 194.214 142.913 -13233.3 GPRESSURE: 1140200 270.118 -122.928 229.508 -148.2 294.672 77.5299 276.741 74.5774 -1316.6 PRESSAVG: 1140200 613.411 -19.9346 91.909 -19.9346 668.701 -91.8717 97.7972 -89.7782 -1309.48 GPRESSAVG: 1140200 619.451 -20.9071 98.703 -26.4641 672.954 -81.7886 102.338 -93.6738 -1312.09 ENERGY: 1140200 6406.3685 12243.3732 4995.8185 235.1416 -113248.5905 943.1156 3.2777 0.0000 35356.9405 -53064.5548 309.7755 -88421.4953 -52881.6406 309.4351 -12427.9633 -250.6049 457007.6024 -9.1214 -6.5601 LDB: ============= START OF LOAD BALANCING ============== 26036.5 LDB: ============== END OF LOAD BALANCING =============== 26036.5 SMD 1140300 -14.4161 -10.2359 -5.49561 0 0 -183.909 PRESSURE: 1140300 -11552.9 182.348 98.5954 182.348 -11056.2 70.8854 102.726 79.8158 -13303.1 GPRESSURE: 1140300 578.179 5.60062 238.982 121.24 1322.41 19.7349 273.033 118.292 -1113.78 PRESSAVG: 1140300 615.046 -64.2818 143.634 -64.2818 721.946 14.2039 151.009 22.7667 -1247.87 GPRESSAVG: 1140300 610.173 -56.8558 137.104 -67.1183 705.181 9.70825 155.763 3.45003 -1248.77 ENERGY: 1140300 6417.0667 12150.6616 5041.9959 256.3295 -113361.4860 1262.8469 4.0426 0.0000 35260.1726 -52968.3701 308.9277 -88228.5427 -52780.8662 309.9948 -11970.7415 262.2693 455912.3424 29.7080 22.1933 LDB: ============= START OF LOAD BALANCING ============== 26038.8 LDB: TIME 26038.8 LOAD: AVG 1.56886 MAX 1.61075 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28755 LDB: TIME 26038.8 LOAD: AVG 1.56886 MAX 1.61075 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28755 LDB: ============== END OF LOAD BALANCING =============== 26038.8 SMD 1140400 -14.404 -9.54924 -6.63903 0 -0 212.964 PRESSURE: 1140400 -11281 -38.0527 293.619 -38.0527 -11420.5 -247.204 290.899 -239.539 -13257.4 GPRESSURE: 1140400 1026.45 -146.051 129.245 -197.093 1043.43 -233.241 203.945 -90.1842 -1210.79 PRESSAVG: 1140400 601.162 -113.586 103.41 -113.586 776.244 -56.4971 104.276 -49.0097 -1418.74 GPRESSAVG: 1140400 604.681 -115.607 101.273 -95.8444 780.578 -56.7114 92.8523 -32.3687 -1423.72 ENERGY: 1140400 6301.3653 12279.9350 5066.2636 258.1688 -113402.5038 1211.9335 2.9316 0.0000 35254.2908 -53027.6151 308.8762 -88281.9060 -52839.1813 310.1407 -11986.3339 286.3608 456778.6330 -13.7796 -12.8194 SMD 1140500 -14.5303 -9.15009 -6.40161 0 -0 130.136 PRESSURE: 1140500 -11310.8 81.0012 72.2946 81.0012 -11298.4 11.4313 70.9533 15.6491 -12911.2 GPRESSURE: 1140500 640.635 22.3305 199.899 28.8122 956.718 27.2262 169.881 -23.1542 -922.667 PRESSAVG: 1140500 475.815 -104.499 132.705 -104.499 744.048 -69.8422 130.668 -66.3715 -1231.13 GPRESSAVG: 1140500 475.185 -101.821 143.883 -117.238 749.223 -66.8384 124.887 -75.4748 -1225.95 ENERGY: 1140500 6413.9949 12261.7621 4999.1162 262.7320 -113487.4992 1273.1497 2.9464 0.0000 35113.9094 -53159.8887 307.6462 -88273.7981 -52973.7050 308.7243 -11840.1251 224.8952 456373.6696 -3.7549 -0.5136 SMD 1140600 -14.3128 -9.38696 -6.10047 0 -0 25.175 PRESSURE: 1140600 -11373 -132.001 -101.518 -132.001 -11357.3 -51.6493 -100.076 -58.2142 -13859.5 GPRESSURE: 1140600 528.863 -55.2474 -80.2617 -46.7371 697.005 -46.563 125.059 33.1232 -1602.32 PRESSAVG: 1140600 665.122 -88.2748 113.818 -88.2748 682.113 23.1221 113.535 23.4641 -1358.14 GPRESSAVG: 1140600 666.779 -95.436 109.067 -89.4239 679.649 16.1315 117.367 31.699 -1357.67 ENERGY: 1140600 6366.9694 12213.2139 4992.7914 253.8475 -113385.4510 1134.0195 1.9638 0.0000 35126.8181 -53295.8276 307.7593 -88422.6456 -53110.0791 307.3586 -12196.5933 -125.4848 457594.2022 -3.6341 -3.7467 SMD 1140700 -14.5364 -9.74083 -5.66231 0 0 -127.385 PRESSURE: 1140700 -12192.3 -100.091 206.384 -100.091 -11461 -46.6543 207.598 -48.0115 -13561.6 GPRESSURE: 1140700 383.758 -235.238 155.898 -15.1294 633.457 21.0236 264.23 -75.1477 -1435.75 PRESSAVG: 1140700 536.833 -40.0038 63.5939 -40.0038 664.172 10.9511 64.1613 8.58201 -1188.59 GPRESSAVG: 1140700 545.891 -43.0012 65.1141 -44.157 656.144 20.3995 63.3666 0.146554 -1186.29 ENERGY: 1140700 6429.4516 12193.9762 5002.8938 235.0617 -113474.6112 1171.2107 1.4572 0.0000 35116.3651 -53324.1948 307.6678 -88440.5599 -53146.6553 308.4804 -12404.9751 -139.5132 457173.7151 4.1395 5.2469 SMD 1140800 -14.4118 -10.1186 -5.18507 0 0 -293.524 PRESSURE: 1140800 -11559.7 46.8965 65.046 46.8965 -11624.6 222.227 81.7157 219.947 -13279.3 GPRESSURE: 1140800 759.346 -45.3335 -14.1402 -61.412 502.083 76.1339 25.4465 197.859 -1130.28 PRESSAVG: 1140800 617.844 -84.016 84.8659 -84.016 619.519 -56.4623 93.9578 -60.0719 -1211.88 GPRESSAVG: 1140800 611.046 -76.7483 85.1352 -83.8351 623.653 -66.5993 88.4545 -49.05 -1209.5 ENERGY: 1140800 6330.5476 12166.9545 5056.3976 243.3350 -113422.1630 1163.2163 1.6409 0.0000 35179.8172 -53280.2540 308.2237 -88460.0712 -53091.8435 307.9456 -12154.5388 43.7161 457414.0031 8.4927 8.4011 SMD 1140900 -14.0763 -9.93529 -5.35149 0 0 -236.059 PRESSURE: 1140900 -11902.2 -421.521 -113.726 -421.521 -11551 -306.136 -102.526 -302.843 -13242.2 GPRESSURE: 1140900 598.18 -379.596 8.2025 -380.892 655.172 -212.307 -31.2706 -178.287 -1141.31 PRESSAVG: 1140900 522.936 -112.937 87.5416 -112.937 595.987 -65.8198 100.742 -67.9644 -1177.01 GPRESSAVG: 1140900 524.933 -105.454 80.6422 -117.272 598.231 -51.6391 104.226 -76.1591 -1178.49 ENERGY: 1140900 6290.8316 12279.0975 5012.0562 248.5818 -113699.0004 1356.4120 2.3440 0.0000 35283.0301 -53226.6471 309.1280 -88509.6773 -53042.3213 308.8871 -12231.7867 37.3468 456331.1032 -19.3614 -18.4431 SMD 1141000 -14.1913 -9.6771 -6.0095 0 0 -7.81484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1141000 -12332.7 -240.705 51.4592 -240.705 -11891.1 -32.0442 63.328 -25.9851 -13201.4 GPRESSURE: 1141000 241.985 -344.639 115.091 -291.159 267.206 67.5442 114.449 -54.1093 -1112.95 PRESSAVG: 1141000 492.068 -140.189 85.8209 -140.189 561.237 -64.303 98.569 -58.1752 -1079.64 GPRESSAVG: 1141000 492.565 -148.182 89.9662 -135.595 560.227 -79.4607 113.134 -47.0796 -1079.11 TIMING: 1141000 CPU: 26046.2, 0.0228799/step Wall: 26046.2, 0.0228799/step, 30.8815 hours remaining, 176.097656 MB of memory 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 6307.7796 12211.5760 5043.1499 246.5974 -113222.8350 1168.2564 4.3493 0.0000 35053.9463 -53187.1800 307.1209 -88241.1263 -52997.4670 308.5754 -12475.1072 -201.2528 457416.3959 -8.7772 -8.7709 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 -14.1191 -9.83614 -6.04831 0 -0 5.31967 PRESSURE: 1141100 -12024.5 -365.855 29.7945 -365.855 -11537.4 -317.51 29.0485 -317.108 -13193.1 GPRESSURE: 1141100 253.125 -332.646 -279.387 -455.878 704.826 -167.303 -217.395 -102.448 -1186.59 PRESSAVG: 1141100 515.277 -159.616 121.559 -159.616 656.956 -163.797 127.519 -157.84 -1081.06 GPRESSAVG: 1141100 508.53 -157.753 119.349 -163.025 654.296 -155.428 116.234 -159.373 -1087.62 ENERGY: 1141100 6316.9457 12363.9194 5043.9861 237.2049 -113360.9106 1235.2027 2.1820 0.0000 35120.5736 -53040.8962 307.7046 -88161.4698 -52855.9926 308.1310 -12251.6595 -76.2124 456151.8697 30.3906 25.0697 SMD 1141200 -13.836 -9.95499 -5.42791 0 0 -210.551 PRESSURE: 1141200 -11195.9 1.27222 138.119 1.27222 -11271.7 -263.766 146.455 -262.731 -12367.5 GPRESSURE: 1141200 897.521 -163.328 193.338 -73.7574 969.378 -134.866 134.17 -51.2697 -718.001 PRESSAVG: 1141200 546.611 -115.229 119.958 -115.229 755.508 -204.256 125.373 -204.627 -1208.94 GPRESSAVG: 1141200 537.055 -120.628 126.722 -112.658 758.089 -202.992 128.089 -199.21 -1214.32 ENERGY: 1141200 6338.7755 12303.9213 5058.6983 242.1624 -113565.9502 1480.8470 0.8464 0.0000 35149.1104 -52991.5890 307.9546 -88140.6994 -52808.1406 309.1634 -11611.6993 382.9657 455383.0843 31.0587 26.9405 SMD 1141300 -13.9566 -9.56295 -5.34408 0 0 -240.023 PRESSURE: 1141300 -11550.5 114.954 224.291 114.954 -11423.4 -16.4898 234.524 -13.2228 -13116.3 GPRESSURE: 1141300 741.008 240.107 141.21 123.383 664.161 25.5198 -3.07972 -154.285 -1041.3 PRESSAVG: 1141300 480.789 -5.94607 195.531 -5.94607 706.806 -213.615 207.048 -212.211 -1249.61 GPRESSAVG: 1141300 486.738 -16.8872 203.701 5.02012 716.129 -226.216 201.262 -213.475 -1236.86 ENERGY: 1141300 6283.3174 12270.2048 5010.1274 246.2186 -113439.8829 1171.7435 1.5202 0.0000 35397.7165 -53059.0346 310.1328 -88456.7511 -52870.4241 308.9242 -12030.0747 121.2888 455602.1125 -20.6714 -11.3302 SMD 1141400 -14.473 -9.55076 -5.93102 0 0 -36.4689 PRESSURE: 1141400 -12132.9 258.854 479.776 258.854 -11578.1 -231.777 479.738 -228.102 -13349 GPRESSURE: 1141400 210.374 260.517 237.785 256.703 373.302 -258.157 280.802 -339.301 -1497.38 PRESSAVG: 1141400 571.262 19.7374 189.029 19.7374 736.567 -147.206 193.018 -143.409 -1298.66 GPRESSAVG: 1141400 573.439 38.0476 179.176 12.0005 726.519 -136.22 199.07 -145.926 -1306.87 ENERGY: 1141400 6340.5682 12413.6820 5031.8379 267.9862 -113374.3104 1184.2531 1.2415 0.0000 35118.1929 -53016.5486 307.6838 -88134.7415 -52841.5611 309.4706 -12353.3345 -304.5689 456040.0682 3.0553 -2.3031 SMD 1141500 -14.2493 -9.85819 -6.12933 0 -0 32.0755 PRESSURE: 1141500 -12230.3 -286.639 602.136 -286.639 -11862.3 -274.913 606.835 -277.271 -12785.6 GPRESSURE: 1141500 321.384 -163.802 262.91 -149.41 571.512 -232.82 477.205 -80.8869 -849.469 PRESSAVG: 1141500 500.713 -71.0988 215.352 -71.0988 646.964 -137.995 215.881 -138.128 -1142.7 GPRESSAVG: 1141500 502.443 -76.1981 215.897 -72.0392 646.065 -142.435 212.133 -154.298 -1141.65 ENERGY: 1141500 6397.6203 12185.1151 5030.7101 243.7393 -113325.3130 1142.4332 1.4944 0.0000 35224.5466 -53099.6540 308.6156 -88324.2006 -52915.7555 309.5669 -12292.7333 14.4757 455618.6484 1.6584 2.2847 SMD 1141600 -14.4599 -9.7412 -5.58406 0 0 -157.696 PRESSURE: 1141600 -12268.2 9.65474 466.235 9.65474 -11484.4 38.0998 470.199 24.9269 -13533.6 GPRESSURE: 1141600 150.538 -24.3108 138.851 61.7637 706.206 99.1269 193.491 -172.906 -1605.79 PRESSAVG: 1141600 524.288 -33.8875 243.73 -33.8875 601.612 -189.789 248.964 -197.816 -1172.73 GPRESSAVG: 1141600 522.302 -27.1766 239.168 -42.6796 603.629 -185.903 251.576 -191.401 -1160.03 ENERGY: 1141600 6419.8748 12246.8211 5027.7723 252.1937 -113244.6955 1150.6117 2.1034 0.0000 35109.7279 -53035.5907 307.6096 -88145.3186 -52852.4279 308.0960 -12428.7268 -249.6835 456397.3576 -15.6111 -11.3676 SMD 1141700 -14.827 -9.98322 -5.45747 0 0 -202.02 PRESSURE: 1141700 -11762.6 253.366 501.93 253.366 -11348.6 -163.81 511.623 -175.39 -12954.6 GPRESSURE: 1141700 274.493 153.492 324.456 157.842 919.233 -181.863 152.763 -196.577 -1057.29 PRESSAVG: 1141700 455.955 -7.56505 239.991 -7.56505 656.649 -149.621 246.521 -160.219 -1131.77 GPRESSAVG: 1141700 457.884 -20.1606 251.151 8.90239 657.457 -139.367 225.57 -161.587 -1136.67 ENERGY: 1141700 6279.3086 12374.8110 5069.4261 252.6530 -113341.5867 1269.9299 2.2789 0.0000 35024.4023 -53068.7769 306.8620 -88093.1792 -52880.0994 308.1477 -12021.9634 45.4785 456690.8040 -6.3883 -7.1092 SMD 1141800 -14.5277 -10.1595 -5.97946 0 0 -21.0322 PRESSURE: 1141800 -12516.9 -33.8023 557.041 -33.8023 -11779.6 -67.6733 563.888 -71.3514 -13504.1 GPRESSURE: 1141800 -40.6607 33.1924 460.647 94.2046 332.936 -13.3131 380.41 86.5168 -1322.78 PRESSAVG: 1141800 450.935 -94.7738 258.359 -94.7738 767.948 -93.2274 264.627 -101.159 -1216.06 GPRESSAVG: 1141800 461.718 -85.574 246.867 -104.866 762.418 -104.398 287.71 -100.238 -1221.12 ENERGY: 1141800 6548.1233 12156.9144 5033.9889 242.1424 -113189.4886 975.3321 2.1858 0.0000 35258.6785 -52972.1233 308.9146 -88230.8018 -52793.0875 308.7538 -12600.1947 -343.5009 455683.8473 0.9425 1.0064 SMD 1141900 -14.1633 -9.58916 -6.34688 0 -0 106.261 PRESSURE: 1141900 -11813.2 97.3088 264.828 97.3088 -11577.9 18.7968 271.407 18.1552 -12786.6 GPRESSURE: 1141900 592.019 8.96601 189.05 -87.5335 815.28 20.1807 136.903 49.7555 -1016.55 PRESSAVG: 1141900 435.802 -88.6972 182.263 -88.6972 721.663 -43.3236 185.875 -46.0791 -1225.47 GPRESSAVG: 1141900 425.26 -90.7302 187.268 -88.4498 729.484 -39.9436 177.777 -46.3696 -1226.96 ENERGY: 1141900 6372.5258 12221.8248 4981.8475 261.1055 -113435.3801 1265.7915 1.9162 0.0000 35306.5097 -53023.8591 309.3337 -88330.3688 -52840.4086 309.6405 -12059.2385 130.2509 454046.3227 -22.6682 -24.0719 SMD 1142000 -14.141 -9.02031 -6.08517 0 -0 14.9985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1142000 -12158.6 32.6837 79.4582 32.6837 -11483.7 -271.247 94.2906 -270.259 -12903.2 GPRESSURE: 1142000 199.225 68.0879 19.7059 134.126 499.725 -441.417 -102.5 -449.656 -1066.26 PRESSAVG: 1142000 423.001 -92.9104 152.92 -92.9104 817.527 -30.7763 161.685 -30.6196 -1290.93 GPRESSAVG: 1142000 418.909 -99.6274 149.341 -90.753 813.036 -36.929 164.235 -25.9679 -1285.54 TIMING: 1142000 CPU: 26069, 0.0228953/step Wall: 26069, 0.0228953/step, 30.896 hours remaining, 176.097656 MB of memory 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 6354.2913 12245.6428 5089.2184 261.4748 -113319.2543 1101.2338 2.1178 0.0000 35197.5037 -53067.7716 308.3786 -88265.2753 -52879.7275 309.2182 -12181.8223 -122.4367 455267.6623 -16.7995 -17.8660 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 -14.0436 -8.96484 -5.61054 0 0 -150.233 PRESSURE: 1142100 -11761.7 -588.582 -250.583 -588.582 -11483.1 11.2574 -225.755 10.4033 -13637.5 GPRESSURE: 1142100 662.122 -293.298 -97.9001 -63.4285 777.532 -138.833 -62.7163 52.4921 -1323.95 PRESSAVG: 1142100 461.574 -118.943 82.3263 -118.943 767.911 -93.7182 101.509 -92.1809 -1205.94 GPRESSAVG: 1142100 461.492 -107.388 83.8572 -121.537 771.739 -92.5844 101.046 -87.9116 -1205.17 ENERGY: 1142100 6398.7183 12133.1345 5031.7608 262.8163 -113627.5010 1372.7627 2.5688 0.0000 35380.4814 -53045.2582 309.9818 -88425.7395 -52859.2285 309.4876 -12294.0837 38.5691 453798.4002 7.8473 9.3538 SMD 1142200 -14.2327 -9.53903 -5.77128 0 0 -94.7399 PRESSURE: 1142200 -11679.3 -470.688 -240.35 -470.688 -11281.5 243.486 -225.19 239.332 -12568.6 GPRESSURE: 1142200 852.315 -290.322 -172.243 -359.952 766.189 -46.5704 -237.077 177.992 -777.482 PRESSAVG: 1142200 505.883 -151.318 10.1596 -151.318 638.946 2.82954 26.8583 2.98743 -1214.56 GPRESSAVG: 1142200 514.183 -157.737 20.7326 -138.664 642.599 9.16134 33.5 -5.56176 -1209.85 ENERGY: 1142200 6294.8839 12245.6009 5014.7493 254.8696 -112919.1284 951.2191 2.2430 0.0000 35110.5844 -53044.9781 307.6171 -88155.5625 -52856.4087 308.8368 -11843.1501 280.3408 455127.4380 -23.2437 -17.6901 SMD 1142300 -14.6681 -9.79927 -5.85597 0 0 -65.6696 PRESSURE: 1142300 -12825.8 -463.344 -103.656 -463.344 -11543.2 -263.396 -88.869 -261.987 -13296.6 GPRESSURE: 1142300 -250.495 -235.873 31.7505 -301.245 324.186 -211.044 25.1476 -98.7217 -1364.22 PRESSAVG: 1142300 509.628 -149.056 71.5046 -149.056 609.754 -38.5724 83.8166 -43.3932 -979.08 GPRESSAVG: 1142300 501.53 -150.21 59.6365 -155.775 612.577 -48.7784 86.6978 -37.4068 -983.49 ENERGY: 1142300 6365.2348 12315.0955 5031.0197 247.4830 -113054.7988 897.4007 2.8742 0.0000 35125.0194 -53070.6715 307.7436 -88195.6909 -52880.9634 308.7417 -12555.2170 -430.1756 456226.6402 46.7672 43.5390 SMD 1142400 -14.389 -9.6585 -6.05808 0 -0 4.198 PRESSURE: 1142400 -11975.2 -156.273 192.652 -156.273 -11836.8 83.2905 203.811 77.5547 -13304 GPRESSURE: 1142400 470.088 -48.3262 213.272 -107.131 608.442 240.814 177.056 -99.0749 -1103.02 PRESSAVG: 1142400 507.927 -204.446 49.098 -204.446 603.404 -33.295 60.6318 -34.5837 -1084.21 GPRESSAVG: 1142400 510.597 -200.758 54.1007 -197.778 596.864 -31.4952 60.476 -34.3103 -1091.02 ENERGY: 1142400 6398.4243 12181.3528 5116.0036 245.6878 -113466.3460 1256.2244 3.9648 0.0000 35125.7336 -53138.9548 307.7498 -88264.6883 -52953.4601 308.3389 -12372.0133 -8.1634 455600.4106 9.0418 5.4811 SMD 1142500 -13.9228 -9.11127 -5.83068 0 0 -75.1492 PRESSURE: 1142500 -11722.8 -296.522 -69.6993 -296.522 -10905.7 30.7909 -61.0275 26.303 -12856.3 GPRESSURE: 1142500 514.276 -34.8212 -51.7806 -101.601 1093.64 128.569 -113.828 -99.2637 -797.079 PRESSAVG: 1142500 522.303 -108.654 -20.6704 -108.654 522.58 81.2569 -10.4436 77.4654 -1080.32 GPRESSAVG: 1142500 529.794 -101.267 -25.4714 -121.849 531.347 80.7476 -10.1721 75.3324 -1081.89 ENERGY: 1142500 6299.1971 12152.8716 5047.5496 238.6895 -113330.4276 1213.1280 1.7308 0.0000 35168.2154 -53209.0457 308.1220 -88377.2610 -53024.2389 308.2820 -11828.2532 270.2778 455003.6633 -11.8114 -6.9172 SMD 1142600 -14.1211 -9.22401 -5.30376 0 0 -258.547 PRESSURE: 1142600 -11974 -400.545 104.201 -400.545 -12050.8 -364.392 119.445 -369.507 -13326.4 GPRESSURE: 1142600 280.339 -105.875 -1.12571 -238.99 548.975 -226.092 -64.1639 -120.568 -1373.67 PRESSAVG: 1142600 643.464 -144.716 11.8861 -144.716 680.202 18.812 25.2514 13.1091 -1281.53 GPRESSAVG: 1142600 636.331 -148.941 12.1792 -133.941 678.123 22.0784 14.6275 12.166 -1280.16 ENERGY: 1142600 6336.9329 12180.6959 5041.4573 240.3504 -113313.1046 1122.2751 1.4510 0.0000 35185.1818 -53204.7601 308.2707 -88389.9419 -53020.1727 308.3496 -12450.4069 -181.4513 454488.1801 14.0460 11.4313 SMD 1142700 -14.1763 -9.67386 -5.41781 0 0 -219.273 PRESSURE: 1142700 -11410.1 -81.6786 -78.612 -81.6786 -11475.2 35.3176 -64.3195 35.2128 -12695.8 GPRESSURE: 1142700 1003.89 22.018 -7.81098 35.2775 1120.77 27.5903 -40.4009 48.0222 -598.461 PRESSAVG: 1142700 473.782 -129.62 66.4193 -129.62 579.889 49.2491 82.1305 46.6845 -1140.48 GPRESSAVG: 1142700 481.773 -132.892 68.0403 -130.899 576.929 50.8471 95.2856 52.0162 -1139.52 ENERGY: 1142700 6329.2061 12208.7133 5029.4892 239.4368 -113362.2698 1249.2443 1.7182 0.0000 35034.4598 -53270.0021 306.9501 -88304.4619 -53089.8547 308.5538 -11860.3951 508.7314 454622.4585 -28.9348 -26.9400 SMD 1142800 -14.2972 -9.61041 -5.98408 0 0 -22.9009 PRESSURE: 1142800 -12056.2 -452.876 29.1257 -452.876 -11901.2 -28.0844 37.501 -33.7697 -13793.1 GPRESSURE: 1142800 -25.0061 -222.122 74.8817 -320.972 93.0101 -28.0576 149.646 -111.465 -1998.06 PRESSAVG: 1142800 568.023 -72.2981 70.7856 -72.2981 638.65 -50.3499 80.0846 -54.3847 -1185.22 GPRESSAVG: 1142800 563.495 -81.8358 81.1353 -86.6448 637.268 -46.8644 72.1479 -57.1632 -1187.47 ENERGY: 1142800 6309.2609 12193.0044 5003.6944 223.8311 -112736.3879 678.6392 1.2977 0.0000 35145.4045 -53181.2557 307.9222 -88326.6602 -52994.2295 307.8226 -12583.5051 -643.3511 455411.3253 7.1514 4.4296 SMD 1142900 -14.3606 -8.96918 -6.04785 0 0 -1.09481 PRESSURE: 1142900 -11781.9 -551.477 -45.2184 -551.477 -11921.9 71.974 -32.8385 74.3192 -13665.9 GPRESSURE: 1142900 455.118 -318.11 -133.627 -296.478 314.077 150.764 -53.35 10.9301 -1815.42 PRESSAVG: 1142900 510.937 -112.606 58.0922 -112.606 711.586 -10.3132 68.1424 -10.6784 -1168.16 GPRESSAVG: 1142900 509.884 -114.484 41.7403 -103.689 708.51 -17.0148 58.6123 -17.9765 -1163.3 ENERGY: 1142900 6315.9339 12270.3883 4976.2850 266.4670 -113578.4042 1250.0621 1.3117 0.0000 35240.1499 -53257.8063 308.7523 -88497.9562 -53074.6189 308.8472 -12456.5623 -348.7408 454646.4912 18.1215 18.3651 SMD 1143000 -14.1651 -8.81574 -5.99956 0 0 -18.2175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1143000 -11884.2 -365.913 142.731 -365.913 -11669.3 53.4576 157.327 58.1667 -13463.1 GPRESSURE: 1143000 448.716 -309.795 278.54 -201.904 686.624 84.2889 333.367 65.8916 -1378.89 PRESSAVG: 1143000 538.454 -106.51 161.637 -106.51 674.065 -93.5909 173.726 -88.4493 -1222.56 GPRESSAVG: 1143000 544.462 -99.4599 178.64 -104.887 680.691 -90.4032 186.457 -79.2978 -1222.62 TIMING: 1143000 CPU: 26091.9, 0.0228363/step Wall: 26091.9, 0.0228363/step, 30.81 hours remaining, 176.097656 MB of memory 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 6376.7943 12077.8996 4985.8400 256.6404 -113396.8954 1196.8454 2.2587 0.0000 35269.9330 -53230.6839 309.0132 -88500.6170 -53044.4244 309.0886 -12338.8527 -81.1842 454746.1832 -3.3461 0.8452 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 -13.9829 -9.28092 -5.94779 0 0 -36.5487 PRESSURE: 1143100 -11374.2 118.813 135.894 118.813 -11965.8 6.46296 152.337 15.2241 -13486.4 GPRESSURE: 1143100 870.209 39.766 -17.9831 93.7905 748.975 -114.246 -36.6105 164.637 -1473.4 PRESSAVG: 1143100 604.306 -92.8925 36.7452 -92.8925 727.037 -27.3102 51.2959 -17.9571 -1279.96 GPRESSAVG: 1143100 602.787 -88.3194 20.9554 -100.816 722.931 -34.3697 58.1767 -25.2435 -1284.09 ENERGY: 1143100 6362.0575 12145.0828 4962.3773 228.4319 -113296.7187 1128.9415 1.9952 0.0000 35234.5046 -53233.3279 308.7028 -88467.8325 -53049.5637 308.5548 -12275.4667 48.5942 454859.7454 17.1278 13.8749 SMD 1143200 -14.3597 -9.17774 -5.49503 0 0 -194.183 PRESSURE: 1143200 -11393.6 -67.3165 186.19 -67.3165 -11459.3 57.8832 210.273 57.8866 -12977 GPRESSURE: 1143200 691.732 -234.372 -53.0177 -2.97879 812.113 -129.685 6.77504 73.1055 -865.297 PRESSAVG: 1143200 536.588 -42.9145 219.651 -42.9145 593.553 -99.9488 240.69 -92.3619 -1239.14 GPRESSAVG: 1143200 526.992 -53.191 219.411 -28.4169 599.576 -99.4206 226.438 -86.3717 -1239.29 ENERGY: 1143200 6375.0597 12168.7629 5032.0953 229.4356 -113374.7426 1183.8603 1.7420 0.0000 35086.6656 -53297.1212 307.4075 -88383.7868 -53113.0000 308.1515 -11943.3050 212.8495 455635.6107 -36.3345 -37.5739 SMD 1143300 -14.44 -9.08561 -5.55119 0 0 -175.023 PRESSURE: 1143300 -11535 -101.663 324.02 -101.663 -11810.5 -121.401 341.282 -118.216 -13280.1 GPRESSURE: 1143300 652.049 -16.6221 -1.61602 -85.3586 449.744 -102.863 24.0407 -85.2396 -1451.1 PRESSAVG: 1143300 604.923 12.1952 151.7 12.1952 708.101 -101.831 171.349 -100.837 -1129.32 GPRESSAVG: 1143300 605.534 17.9608 154.008 2.85775 704.557 -105.011 174.348 -105.999 -1124.59 ENERGY: 1143300 6358.1346 11996.1792 5041.0463 247.8028 -113445.7451 1184.2076 1.0977 0.0000 35303.1470 -53314.1300 309.3042 -88617.2770 -53128.7230 308.4765 -12208.5193 -116.4364 456103.4888 61.2332 61.8334 SMD 1143400 -14.277 -9.3455 -6.2214 0 -0 57.4587 PRESSURE: 1143400 -11940.9 -4.22669 193.232 -4.22669 -11438 -401.426 201.506 -395.201 -13502.4 GPRESSURE: 1143400 452.82 -79.6023 79.5732 54.2158 738.523 -165.136 -32.3057 -184.16 -1530.44 PRESSAVG: 1143400 451.003 4.65077 105.536 4.65077 807.588 -239.363 117.871 -235.017 -1275.56 GPRESSAVG: 1143400 448.773 5.71116 103.199 -0.124233 807.787 -229.782 124.095 -226.99 -1277.27 ENERGY: 1143400 6342.2613 12161.9048 4961.5211 242.0513 -113498.4064 1227.3073 1.2567 0.0000 35231.3825 -53330.7214 308.6755 -88562.1038 -53149.3435 308.3405 -12293.7463 -113.0329 455326.7353 -5.6574 -6.9037 SMD 1143500 -14.4372 -9.29499 -6.5176 0 -0 160.011 PRESSURE: 1143500 -11363.7 -47.3687 69.3069 -47.3687 -10726.6 -268.626 76.1471 -262.924 -12822.8 GPRESSURE: 1143500 985.476 -138.355 11.8679 -149.528 1360.49 -261.093 107.594 -335.697 -846.065 PRESSAVG: 1143500 509.303 38.3293 107.29 38.3293 747.889 -108.203 114.296 -100.94 -1319.68 GPRESSAVG: 1143500 509.842 40.0639 125.336 33.5625 744.37 -107.684 113.358 -102.33 -1321.29 ENERGY: 1143500 6235.6550 12264.6416 5002.8200 253.4038 -113844.5423 1524.2635 1.5310 0.0000 35257.2631 -53304.9643 308.9022 -88562.2274 -53120.7329 308.6006 -11637.6853 499.9681 455659.9439 -20.8294 -22.3591 SMD 1143600 -14.2223 -9.36921 -5.96486 0 0 -32.3565 PRESSURE: 1143600 -11777.5 241.72 36.3151 241.72 -11895.6 -132.484 48.3537 -133.115 -13699.7 GPRESSURE: 1143600 341.827 24.6906 22.5632 103.797 411.919 -170.929 95.7248 -289.75 -1560.38 PRESSAVG: 1143600 468.478 -7.66791 73.1206 -7.66791 769.865 -189.495 82.6413 -188.753 -1199.61 GPRESSAVG: 1143600 472.118 -7.59522 68.4801 -0.769451 770.773 -195.024 76.8413 -199.625 -1199.61 ENERGY: 1143600 6344.6837 12225.2420 4983.7939 224.7178 -113402.3781 1257.2821 1.4736 0.0000 35177.9977 -53187.1873 308.2077 -88365.1850 -53002.2167 308.6710 -12457.5776 -268.8791 456175.1908 12.9121 14.4264 SMD 1143700 -14.5477 -9.40406 -5.78973 0 0 -93.5442 PRESSURE: 1143700 -11692.8 -77.5921 134.3 -77.5921 -11094.1 -327.187 139.671 -325.268 -13417.1 GPRESSURE: 1143700 511.984 -87.4389 95.4252 -12.5447 907.046 -116.719 301.947 -162.984 -1376.1 PRESSAVG: 1143700 470.58 -119.695 -6.93886 -119.695 687.717 -208.664 0.331041 -208.168 -1231.27 GPRESSAVG: 1143700 469.85 -118.942 -11.0853 -114.803 685.974 -205.549 10.7105 -198.202 -1228.73 ENERGY: 1143700 6326.2209 12176.5378 5019.0562 261.6413 -113320.2075 1380.3390 0.9471 0.0000 35036.0972 -53119.3679 306.9645 -88155.4651 -52935.6495 308.1466 -12068.0066 14.3112 456238.3595 -24.3248 -24.3011 SMD 1143800 -14.805 -9.55418 -5.8068 0 0 -87.9605 PRESSURE: 1143800 -11072.7 -303.075 248.017 -303.075 -11465.5 -479.121 251.502 -473.944 -12882.2 GPRESSURE: 1143800 1055.08 -235.876 380.334 -309.963 1050.23 -245.567 123.9 -452.839 -660.537 PRESSAVG: 1143800 572.557 -96.9763 164.43 -96.9763 694.348 -104.98 168.833 -102.13 -1307.35 GPRESSAVG: 1143800 569.3 -99.4951 163.981 -92.0741 702.168 -106.502 153.287 -109.244 -1310.17 ENERGY: 1143800 6350.7913 12219.7969 4951.1879 230.5639 -113362.7537 1344.6048 1.0077 0.0000 35041.3159 -53223.4851 307.0102 -88264.8010 -53038.6708 308.2457 -11806.8033 481.5901 455680.0460 -13.4804 -12.9009 SMD 1143900 -14.8857 -9.76235 -5.81162 0 0 -86.6329 PRESSURE: 1143900 -12052.1 36.9657 477.641 36.9657 -11991.3 -433.301 486.505 -421.207 -13940.4 GPRESSURE: 1143900 4.79708 172.127 313.035 -68.9224 434.526 -485.172 291.405 -647.579 -1620.59 PRESSAVG: 1143900 498.821 -79.7915 176.106 -79.7915 730.626 -174.853 179.872 -165.399 -1289.86 GPRESSAVG: 1143900 496.151 -79.062 177.001 -79.9483 728.46 -178.263 179.32 -160.855 -1287.42 ENERGY: 1143900 6419.1198 12269.8529 5025.2770 230.7293 -113196.2713 913.5977 1.3930 0.0000 35046.5324 -53289.7693 307.0559 -88336.3017 -53107.9793 307.2808 -12661.2699 -393.7548 456743.3775 -20.1360 -20.9349 SMD 1144000 -14.8849 -9.91753 -5.40791 0 0 -227.226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1144000 -10963.3 -139.413 247.402 -139.413 -11471.3 -6.27456 250.954 -0.798349 -12446.3 GPRESSURE: 1144000 1172.38 16.1468 152.83 -134.183 748.774 -187.957 248.872 -134.89 -392.97 PRESSAVG: 1144000 582.305 -109.047 38.8339 -109.047 723.696 -28.7716 47.5228 -21.1189 -1249.69 GPRESSAVG: 1144000 586.079 -111.667 36.9778 -117.14 712.935 -27.7459 49.2506 -22.2031 -1243.74 TIMING: 1144000 CPU: 26114.8, 0.0229367/step Wall: 26114.8, 0.0229367/step, 30.9391 hours remaining, 176.097656 MB of memory 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 6276.3340 12280.1244 5018.5058 254.5345 -113637.7127 1445.7339 2.0311 0.0000 35148.3593 -53212.0897 307.9481 -88360.4491 -53024.8876 308.2929 -11626.9573 509.3956 455362.3071 18.7712 18.4244 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 -14.5579 -10.1414 -5.33699 0 0 -252.211 PRESSURE: 1144100 -12178.8 -446.432 435.106 -446.432 -11735.1 139.362 432.676 152.519 -14072 GPRESSURE: 1144100 64.1592 -268.581 212.249 -313.855 377.436 138.836 301.612 -57.2516 -2032.77 PRESSAVG: 1144100 483.548 -86.4951 204.032 -86.4951 760.279 -46.7096 203.578 -37.5175 -1296.54 GPRESSAVG: 1144100 494.007 -85.6188 203.403 -80.3098 762.101 -32.8009 203.564 -51.137 -1304.32 ENERGY: 1144100 6421.2630 12148.0897 5043.4411 258.2929 -113186.4223 1054.4269 0.5191 0.0000 35055.5982 -53204.7913 307.1353 -88260.3895 -53019.5845 308.1403 -12661.9329 -530.3906 457062.6335 -17.5702 -16.0711 SMD 1144200 -14.6107 -9.66885 -6.10106 0 -0 12.8744 PRESSURE: 1144200 -11682.4 -246.608 530.166 -246.608 -11384.2 -47.9164 523.768 -37.4329 -13446.2 GPRESSURE: 1144200 440.987 -164.968 348.015 -309.606 759.765 52.1584 137.029 -1.77903 -1205.4 PRESSAVG: 1144200 417.965 -144.172 136.512 -144.172 911.346 -69.8508 132.988 -59.6832 -1302.89 GPRESSAVG: 1144200 417.301 -146.498 130.199 -147.543 906.932 -69.7028 136.076 -53.4467 -1300.85 ENERGY: 1144200 6353.3496 12264.2422 4979.6242 228.7492 -113297.9279 1207.6598 0.9666 0.0000 35097.0098 -53166.3265 307.4982 -88263.3363 -52983.8685 308.3670 -12170.9157 -1.5497 456074.4010 8.8071 7.7934 LDB: ============= START OF LOAD BALANCING ============== 26128.1 LDB: ============== END OF LOAD BALANCING =============== 26128.1 SMD 1144300 -14.6646 -9.26365 -6.42136 0 -0 123.799 PRESSURE: 1144300 -11071.3 -252.494 -43.1083 -252.494 -11211.1 -158.201 -43.1717 -155.257 -13071.8 GPRESSURE: 1144300 1175.74 -57.7216 -22.4762 -1.34999 1120.02 47.8198 -134.08 37.5288 -693.463 PRESSAVG: 1144300 460.349 -144.007 164.498 -144.007 845.488 17.3154 161.122 23.9541 -1230.66 GPRESSAVG: 1144300 451.486 -138.694 175.605 -140.356 850.139 3.75471 161.398 24.6615 -1224.29 ENERGY: 1144300 6336.0788 12074.4325 5002.6128 249.6686 -113751.3347 1603.5996 1.0643 0.0000 35348.4787 -53135.3993 309.7014 -88483.8780 -52952.0292 308.7879 -11784.7269 534.0991 455394.8979 25.0591 25.7774 LDB: ============= START OF LOAD BALANCING ============== 26130.4 LDB: TIME 26130.4 LOAD: AVG 1.57078 MAX 1.64225 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29155 LDB: TIME 26130.4 LOAD: AVG 1.57078 MAX 1.64225 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29155 LDB: ============== END OF LOAD BALANCING =============== 26130.4 SMD 1144400 -14.5923 -9.33346 -6.33885 0 -0 94.7858 PRESSURE: 1144400 -11779.7 -430.159 593.635 -430.159 -11257 -171.487 595.901 -170.175 -13654.7 GPRESSURE: 1144400 588.738 -218.765 255.985 -139.359 725.722 85.4701 302.882 -65.4215 -1337.77 PRESSAVG: 1144400 602.266 -136.547 60.9021 -136.547 789.989 -67.6875 61.9815 -64.0013 -1337.83 GPRESSAVG: 1144400 605.751 -128.357 59.5331 -127.912 795.563 -65.2043 63.4161 -58.2486 -1353.64 ENERGY: 1144400 6380.8225 12303.2899 5029.9071 231.4323 -113606.3851 1424.7118 1.7010 0.0000 35111.6589 -53122.8616 307.6265 -88234.5206 -52937.2313 308.5444 -12230.4349 -7.7712 455709.4243 18.1425 15.8907 SMD 1144500 -14.5348 -9.39965 -6.08437 0 -0 6.0344 PRESSURE: 1144500 -11502.9 94.7068 234.284 94.7068 -11322.4 -56.0008 235.439 -58.7585 -13213.7 GPRESSURE: 1144500 768.151 49.2368 88.6001 102.356 901.819 -135.621 148.532 -10.8089 -1068.2 PRESSAVG: 1144500 512.19 -68.1005 188.203 -68.1005 758.781 60.1503 192.153 59.9918 -1386.57 GPRESSAVG: 1144500 506.021 -83.5265 184.029 -77.6364 753.296 58.2124 197.442 55.9659 -1372.31 ENERGY: 1144500 6347.1845 12249.6843 4997.5973 231.3392 -113525.1936 1381.9710 1.7234 0.0000 35215.4253 -53100.2686 308.5357 -88315.6939 -52916.9294 308.9717 -12012.9666 200.5905 455856.2429 -38.5343 -37.6634 SMD 1144600 -14.5556 -9.31442 -5.76488 0 0 -105.304 PRESSURE: 1144600 -11554.1 54.2346 399.811 54.2346 -12038.1 -120.769 408.59 -121.496 -13703.6 GPRESSURE: 1144600 672.565 76.684 363.424 223.89 258.566 75.7912 379.568 -122.508 -1585.67 PRESSAVG: 1144600 578.114 -160.208 185.676 -160.208 661.313 3.94732 192.784 3.77164 -1243.87 GPRESSAVG: 1144600 588.418 -164.583 194.483 -158.54 657.164 -2.16967 191.119 3.77439 -1250.1 ENERGY: 1144600 6496.7700 12209.2972 5014.6130 265.1240 -113282.8297 1138.5686 1.4966 0.0000 35004.6896 -53152.2706 306.6893 -88156.9603 -52975.3023 308.9182 -12431.9050 -218.1801 455623.3197 -1.4818 -1.5073 SMD 1144700 -14.3207 -9.58315 -5.76862 0 0 -104.349 PRESSURE: 1144700 -12105.5 8.26962 352.079 8.26962 -11766.3 -292.131 359.863 -278.975 -13359.6 GPRESSURE: 1144700 245.262 -40.1249 125.356 -73.5907 296.085 -65.5997 80.694 -18.6439 -1426.37 PRESSAVG: 1144700 529.93 -42.9824 114.574 -42.9824 785.821 -89.6661 121.355 -82.5987 -1263.91 GPRESSAVG: 1144700 521.33 -31.6042 113.061 -49.7845 796.163 -79.3655 114.425 -84.4528 -1265.64 ENERGY: 1144700 6345.7720 12289.7724 4986.1551 243.1220 -113264.5339 1091.3098 2.5243 0.0000 35138.7286 -53167.1498 307.8637 -88305.8784 -52980.9646 308.1752 -12410.4845 -295.0065 456571.0977 17.2811 17.2853 SMD 1144800 -14.4488 -9.14124 -6.08218 0 -0 4.23051 PRESSURE: 1144800 -11285.8 -417.877 251.488 -417.877 -11280.1 64.2145 256.862 72.7212 -13531.5 GPRESSURE: 1144800 837.34 -452.509 103.158 -447.95 1007.23 1.96752 181.95 -10.1933 -1445.17 PRESSAVG: 1144800 432.378 -197.455 127.295 -197.455 804.24 -40.9639 132.95 -29.7726 -1184.9 GPRESSAVG: 1144800 438.792 -189.748 114.842 -196.388 802.632 -38.353 141.494 -22.8703 -1180.48 ENERGY: 1144800 6397.6463 12155.1602 4974.0416 258.0766 -113629.8385 1522.1469 2.2286 0.0000 35215.9911 -53104.5472 308.5406 -88320.5382 -52928.4018 308.8516 -12032.4810 133.1359 456149.9281 17.2385 20.3145 SMD 1144900 -14.5152 -8.77135 -6.23566 0 -0 57.2026 PRESSURE: 1144900 -11698.6 -153.174 237.278 -153.174 -11587.2 19.2385 244.389 13.6832 -13605.9 GPRESSURE: 1144900 508.865 -231.464 240.643 -174.16 712.865 19.7483 189.535 40.3867 -1324.98 PRESSAVG: 1144900 514.349 -126.819 125.287 -126.819 758.189 -3.70394 130.611 -3.83489 -1359.4 GPRESSAVG: 1144900 516.619 -121.878 137.123 -130.788 751.968 -4.45717 124.108 -14.6136 -1355.57 ENERGY: 1144900 6385.4996 12270.8027 4994.7388 253.4654 -113463.6346 1276.0241 1.0905 0.0000 35106.6551 -53175.3586 307.5827 -88282.0136 -52994.4132 308.7817 -12297.2521 -34.4153 456569.9113 -28.9548 -28.9932 SMD 1145000 -14.2131 -9.0748 -6.15211 0 -0 27.8289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1145000 -11334.2 50.6263 67.5392 50.6263 -11444.7 132.912 71.1686 121.079 -13249.8 GPRESSURE: 1145000 962.228 -196.181 291.693 -208.649 827.524 20.5895 132.946 142.184 -871.178 PRESSAVG: 1145000 671.609 -134.711 157.446 -134.711 736.815 -5.06143 162.454 -15.2617 -1369.57 GPRESSAVG: 1145000 668.409 -144.445 152.674 -129.276 733.895 -2.65297 157.656 -16.2279 -1370.14 TIMING: 1145000 CPU: 26137.7, 0.0228606/step Wall: 26137.7, 0.0228606/step, 30.8301 hours remaining, 176.097656 MB of memory 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 6422.2440 12355.3755 4989.3926 256.0817 -113532.7869 1212.3496 1.9369 0.0000 35071.3915 -53224.0152 307.2737 -88295.4067 -53048.9550 308.5432 -12009.5908 306.1913 455628.6949 12.9528 10.7218 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 -13.9463 -9.04727 -6.01419 0 0 -20.4306 PRESSURE: 1145100 -11980.2 -386.785 43.4547 -386.785 -11787.3 574.85 51.9325 562.378 -13773.6 GPRESSURE: 1145100 392.747 -261.035 81.4954 -10.3707 540.036 382.444 105.881 347.149 -1454.17 PRESSAVG: 1145100 616.898 -143.912 145.828 -143.912 732.645 192.121 151.423 178.294 -1233.95 GPRESSAVG: 1145100 612.795 -148.62 135.129 -141.372 730.927 180.03 146.717 200.414 -1234.56 ENERGY: 1145100 6453.1689 12247.4479 4944.5151 227.6343 -113608.6111 1258.8441 1.5326 0.0000 35306.0231 -53169.4451 309.3294 -88475.4681 -52981.6833 308.5938 -12513.6992 -173.7964 455611.7125 38.5296 36.3861 SMD 1145200 -14.059 -8.98225 -5.85411 0 0 -76.3885 PRESSURE: 1145200 -11936.6 -357.802 283.537 -357.802 -11559.8 178.342 296.073 165.536 -13737.8 GPRESSURE: 1145200 478.564 -141.366 108.228 -69.677 876.378 85.7512 115.345 123.889 -1328.95 PRESSAVG: 1145200 511.133 -120.782 148.75 -120.782 727.167 106.272 160.568 92.771 -1297.06 GPRESSAVG: 1145200 514.068 -107.811 148.704 -119.122 726.581 112.556 168.959 76.7933 -1296.44 ENERGY: 1145200 6539.4960 12237.8282 4995.2841 265.1158 -113297.1973 1105.0575 1.2402 0.0000 35044.6657 -53108.5097 307.0396 -88153.1754 -52931.1956 308.5980 -12411.4109 8.6631 456359.2357 -19.5859 -18.5980 SMD 1145300 -14.1271 -8.78516 -6.05248 0 0 -7.82206 PRESSURE: 1145300 -11442.9 -98.3049 342.827 -98.3049 -11732 289.037 348.989 277.931 -13606.8 GPRESSURE: 1145300 544.663 -207.763 75.945 2.68632 692.345 122.16 150.782 265.523 -1420.01 PRESSAVG: 1145300 639.862 -115.384 72.2398 -115.384 799.657 87.9029 78.6048 76.3192 -1331.48 GPRESSAVG: 1145300 632.329 -122.87 76.4558 -117.802 793.793 84.7079 86.1437 77.3009 -1333.35 ENERGY: 1145300 6478.1202 12170.9897 4964.7931 254.9354 -113529.6088 1350.5291 1.6344 0.0000 35168.2416 -53140.3653 308.1223 -88308.6070 -52957.5622 308.9309 -12260.5630 -61.0018 456212.9611 36.0126 30.9248 SMD 1145400 -14.1502 -8.61585 -6.26286 0 -0 64.9143 PRESSURE: 1145400 -11437.5 -472.455 386.874 -472.455 -11698.4 302.93 383.923 301.906 -13222.7 GPRESSURE: 1145400 442.502 -286.846 63.6821 -141.225 341.464 182.995 -17.0939 76.958 -1226.32 PRESSAVG: 1145400 517.961 -123.737 41.5155 -123.737 693.382 41.8295 42.8263 37.9331 -1253.93 GPRESSAVG: 1145400 529.008 -128.289 51.3081 -118.587 700.596 44.411 34.9898 36.7006 -1267.71 ENERGY: 1145400 6425.3954 12161.3464 5079.4968 251.9606 -113475.8587 1213.9885 1.3892 0.0000 35239.1966 -53103.0851 308.7439 -88342.2818 -52915.9270 309.2628 -12119.5597 -147.4500 456951.2077 -14.1960 -12.7011 SMD 1145500 -13.6814 -8.83038 -6.25257 0 -0 60.9908 PRESSURE: 1145500 -11618.7 -237.99 70.3113 -237.99 -11513.6 274.542 81.4908 269.875 -13476.5 GPRESSURE: 1145500 551.361 -288.954 -87.9096 -96.2116 561.531 167.17 156.007 241.44 -1472.17 PRESSAVG: 1145500 551.737 -71.3733 119.846 -71.3733 632.744 39.9957 125.011 36.6072 -1201.13 GPRESSAVG: 1145500 551.025 -64.225 120.89 -89.5272 637.504 38.8001 129.091 42.0563 -1191.95 ENERGY: 1145500 6433.7927 12091.4978 4981.2180 260.2885 -113671.7115 1561.5046 1.4534 0.0000 35255.6862 -53086.2703 308.8884 -88341.9565 -52899.5567 309.2184 -12202.9167 -119.7608 456241.8154 -5.5488 -1.1392 SMD 1145600 -14.0409 -8.72822 -5.86937 0 0 -72.4785 PRESSURE: 1145600 -11664.1 -380.839 177.641 -380.839 -10677.4 42.798 198.351 40.1405 -12525.4 GPRESSURE: 1145600 565.317 -225.727 392.37 -247.033 1216.15 -170.547 467.202 -167.641 -735.846 PRESSAVG: 1145600 540.509 -131.238 128.966 -131.238 675.261 2.76354 145.693 -2.1597 -1219.98 GPRESSAVG: 1145600 534.474 -135.131 127.211 -122.727 676.345 1.9421 152.675 -12.4294 -1216.66 ENERGY: 1145600 6356.0111 12160.2644 5019.9015 260.0218 -113636.9333 1504.9565 1.7307 0.0000 35207.8135 -53126.2339 308.4690 -88334.0473 -52936.2855 309.0983 -11622.3110 348.5398 456044.8406 -1.4022 -1.9484 SMD 1145700 -14.4465 -9.75578 -6.01703 0 0 -21.5264 PRESSURE: 1145700 -12050.5 -277.202 121.723 -277.202 -12110.4 52.1789 138.275 44.3232 -13058.4 GPRESSURE: 1145700 329.023 16.4085 213.704 -69.6849 379.77 -195.92 57.4544 -330.912 -1324.38 PRESSAVG: 1145700 561.858 -83.8285 165.737 -83.8285 711.332 6.63184 187.764 4.28208 -1276.71 GPRESSAVG: 1145700 570.454 -80.286 161.596 -84.694 711.524 4.01189 190.362 6.7619 -1274.17 ENERGY: 1145700 6503.9566 12124.0982 5008.1008 247.0647 -113508.7560 1196.9748 1.1619 0.0000 35277.4158 -53149.9831 309.0788 -88427.3989 -52962.2701 309.1166 -12406.4377 -205.1974 456944.4528 -1.1716 2.6035 SMD 1145800 -15.2365 -10.0843 -5.68384 0 0 -137.625 PRESSURE: 1145800 -11890.9 168.707 341.129 168.707 -12276.9 189.528 359.717 163.561 -13455.6 GPRESSURE: 1145800 315.668 119.347 201.396 64.0779 384.695 -57.0364 489.845 197.688 -1452.42 PRESSAVG: 1145800 673.638 -106.688 107.357 -106.688 667.993 -44.2766 125.045 -61.3333 -1249.41 GPRESSAVG: 1145800 670.499 -116.65 111.971 -100.035 672.997 -36.6528 117.214 -57.3438 -1248.57 ENERGY: 1145800 6564.6412 12117.6766 5006.5110 239.6625 -113550.0038 1312.5125 2.2862 0.0000 35225.6836 -53081.0302 308.6255 -88306.7138 -52901.7970 309.5894 -12541.1291 -250.6843 457452.5013 30.7413 31.6426 SMD 1145900 -14.9306 -9.82406 -5.83124 0 0 -86.7663 PRESSURE: 1145900 -11209.8 -145.852 -14.9263 -145.852 -11156.5 306.132 -1.15335 290.392 -13200.3 GPRESSURE: 1145900 969.641 -53.6771 93.1313 81.273 1065.4 188.795 138.228 163.68 -837.58 PRESSAVG: 1145900 556.746 7.79257 162.527 7.79257 623.941 7.90298 178.358 -13.5401 -1196.18 GPRESSAVG: 1145900 552.77 9.02626 159.846 9.33459 610.043 1.98045 174.575 -13.3249 -1190.16 ENERGY: 1145900 6342.0707 12251.4188 5068.1197 241.6217 -113405.6117 1268.8329 1.8181 0.0000 35163.2442 -53068.4856 308.0785 -88231.7299 -52882.0994 309.2620 -11855.5430 399.1546 456564.9137 -5.1642 -9.1172 SMD 1146000 -14.3088 -9.27778 -6.01787 0 0 -22.2779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1146000 -11396.9 -73.9806 279.835 -73.9806 -11874.2 -156.381 301.814 -166.619 -13672.5 GPRESSURE: 1146000 862.95 -0.618936 285.673 -45.0101 457.815 -99.8521 248.184 -216.529 -1207.1 PRESSAVG: 1146000 663.74 -97.7113 120.524 -97.7113 709.964 14.3413 137.199 0.707191 -1321.72 GPRESSAVG: 1146000 660.776 -79.1068 123.518 -106.809 717.401 13.9785 139.915 -3.90797 -1329.11 TIMING: 1146000 CPU: 26160.6, 0.0229546/step Wall: 26160.6, 0.0229546/step, 30.9504 hours remaining, 176.097656 MB of memory 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 6314.2335 12281.4540 5023.6411 265.8409 -113157.1138 1093.3046 2.7752 0.0000 35157.7270 -53018.1375 308.0301 -88175.8645 -52826.0831 308.4922 -12314.5446 37.8898 456037.1618 17.3296 16.3545 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 -13.9933 -8.97055 -6.20037 0 -0 40.7744 PRESSURE: 1146100 -11754 -272.829 121.051 -272.829 -11459.8 -218.117 152.482 -215.36 -13782.2 GPRESSURE: 1146100 447.126 -373.679 -47.6044 -308.728 630.612 -305.361 60.2968 -220.161 -1388.21 PRESSAVG: 1146100 593.646 -181.552 70.6268 -181.552 725.719 -80.9461 97.5629 -82.8868 -1361.76 GPRESSAVG: 1146100 602.844 -194.061 69.3884 -183.025 725.389 -75.8847 96.8998 -81.1184 -1363.88 ENERGY: 1146100 6366.9509 12303.7278 4996.0394 238.6631 -113389.6942 1177.9762 5.4203 0.0000 35231.9514 -53068.9652 308.6804 -88300.9165 -52882.2587 309.2061 -12332.0149 -103.4923 455804.1224 -14.1315 -11.8840 SMD 1146200 -13.883 -9.12683 -6.13083 0 -0 16.2683 PRESSURE: 1146200 -11719.6 -291.919 94.5665 -291.919 -11721.3 -21.5548 125.07 -31.1378 -13465.3 GPRESSURE: 1146200 487.726 -446.26 101.512 -263.415 672.261 -90.9314 169.356 -157.681 -1318.54 PRESSAVG: 1146200 740.09 -242.82 140.403 -242.82 659.723 -138.259 170.926 -144.915 -1403.04 GPRESSAVG: 1146200 734.764 -237.253 142.835 -237.403 658.779 -133.874 166.025 -143.404 -1398.61 ENERGY: 1146200 6309.4558 12305.5030 5045.9409 241.3361 -113356.7988 975.6561 4.9248 0.0000 35324.2960 -53149.6861 309.4895 -88473.9821 -52961.0397 309.8926 -12302.0853 -52.8510 455029.2500 -1.0759 -1.6902 SMD 1146300 -14.8052 -9.50536 -5.71468 0 0 -128.647 PRESSURE: 1146300 -11091.9 -111.848 -51.0067 -111.848 -11271.9 -58.8585 -28.4214 -75.7902 -13152.7 GPRESSURE: 1146300 1139.78 -191.605 28.252 -100.995 1256.41 27.5397 3.65044 -46.3525 -731.374 PRESSAVG: 1146300 723.112 -138.581 79.8902 -138.581 592.248 -64.6538 104.016 -76.4241 -1363.27 GPRESSAVG: 1146300 720.73 -139.584 62.0968 -138.437 607.029 -67.4051 110.655 -79.731 -1366.7 ENERGY: 1146300 6339.2294 12302.3451 5058.5895 243.5871 -113927.5870 1465.0770 2.4805 0.0000 35439.3894 -53076.8890 310.4979 -88516.2783 -52893.9767 309.9021 -11838.8369 554.9383 453668.5658 -15.9695 -12.9797 SMD 1146400 -14.9351 -10.3213 -5.81009 0 0 -95.8509 PRESSURE: 1146400 -11616.4 -212.599 -5.18073 -212.599 -12011.9 -116.997 27.2615 -133.077 -13405.6 GPRESSURE: 1146400 503.895 -327.354 101.166 -234.353 443.316 -111.866 258.768 79.5829 -1409.62 PRESSAVG: 1146400 580.476 -113.136 36.9579 -113.136 758.663 -74.9599 63.7781 -89.9145 -1335.12 GPRESSAVG: 1146400 580.879 -112.974 47.4707 -114.613 748.011 -77.8729 61.5582 -80.2868 -1335.21 ENERGY: 1146400 6368.3608 12328.1727 5004.8009 260.1314 -113574.3226 1251.1284 4.7646 0.0000 35247.5517 -53109.4121 308.8171 -88356.9638 -52921.7368 309.3564 -12344.6198 -154.1353 455603.7078 1.3404 -2.1053 SMD 1146500 -14.9369 -10.2109 -5.88822 0 0 -69.0562 PRESSURE: 1146500 -12112 -272.688 159.386 -272.688 -12121.3 90.5065 183.077 81.5371 -12997 GPRESSURE: 1146500 231.783 -10.3093 19.3811 -9.92718 342.627 72.0617 132.642 186.155 -1255.67 PRESSAVG: 1146500 521.978 -136.333 128.662 -136.333 722.826 -70.0702 159.996 -83.8566 -1270.81 GPRESSAVG: 1146500 523.823 -139.925 134.63 -135.643 720.186 -71.468 157.095 -79.4759 -1271.8 ENERGY: 1146500 6420.6556 12193.7395 5018.9484 235.0901 -113325.3473 1173.5634 2.6662 0.0000 35055.1406 -53225.5434 307.1313 -88280.6840 -53046.7521 308.2573 -12410.1119 -227.0856 455742.6267 -8.6686 -9.2632 SMD 1146600 -14.4498 -9.89905 -5.65417 0 0 -150.71 PRESSURE: 1146600 -11543.1 -397.299 132.671 -397.299 -11403.4 -245.526 154.072 -252.351 -13622 GPRESSURE: 1146600 504.256 -81.6082 -52.1304 -159.683 717.905 -118.867 60.2952 -14.3068 -1387.96 PRESSAVG: 1146600 550.992 -183.217 6.09092 -183.217 694.993 -54.4242 27.6978 -61.0565 -1177.05 GPRESSAVG: 1146600 553.287 -176.248 4.04188 -173.765 698.494 -50.7274 25.1793 -70.0379 -1167.89 ENERGY: 1146600 6332.7918 12224.5278 5032.0017 277.0044 -113566.3695 1174.8499 2.5495 0.0000 35283.1275 -53239.5169 309.1288 -88522.6444 -53047.0248 309.1027 -12189.5091 -55.2659 455658.8077 22.9793 27.9641 SMD 1146700 -14.492 -9.15823 -5.44406 0 0 -224.048 PRESSURE: 1146700 -11878.7 -193.802 -240.622 -193.802 -11294.1 -266.976 -218.061 -272.451 -12713.1 GPRESSURE: 1146700 424.145 228.369 -322.964 -28.3207 821.519 -139.707 -84.6597 -105.366 -799.523 PRESSAVG: 1146700 474.256 -100.24 -12.0039 -100.24 663.529 -16.7591 8.81933 -25.7436 -1135.43 GPRESSAVG: 1146700 474.904 -105.806 -12.4977 -107.791 659.758 -15.3262 19.0429 -28.2751 -1138.93 ENERGY: 1146700 6299.6160 12303.2083 5064.1484 239.1706 -113319.2968 1041.5722 2.0622 0.0000 35118.5031 -53251.0160 307.6865 -88369.5191 -53065.4775 308.9187 -11961.9713 148.7136 455619.9715 0.7842 -1.4218 SMD 1146800 -14.2484 -9.23804 -5.57097 0 0 -180.307 PRESSURE: 1146800 -12113.1 -138.012 -2.24071 -138.012 -11951 -365.329 18.9781 -370.842 -12988.9 GPRESSURE: 1146800 125.894 -39.4287 -95.555 85.743 740.846 -323.21 30.1659 -320.107 -970.877 PRESSAVG: 1146800 439.052 -122.172 62.2653 -122.172 789.985 -122.155 83.3116 -133.155 -1197.91 GPRESSAVG: 1146800 442.406 -119.448 66.9506 -134.337 802.271 -130.764 89.4124 -133.441 -1193.86 ENERGY: 1146800 6418.9144 12212.7466 5023.0657 260.6153 -113411.7238 1180.3507 1.8231 0.0000 35114.5327 -53199.6752 307.6517 -88314.2080 -53008.9037 308.3996 -12350.9852 -34.7122 455707.3091 10.3768 16.9386 SMD 1146900 -14.4035 -9.09293 -5.81341 0 0 -96.4339 PRESSURE: 1146900 -11539.8 -445.096 -90.5791 -445.096 -12208.4 -262.302 -78.2306 -269.737 -13152.4 GPRESSURE: 1146900 696.908 -251.8 -100.301 -301.255 468.738 -262.669 -60.9797 -219.374 -1026.63 PRESSAVG: 1146900 565.339 -81.901 40.7199 -81.901 674.301 -75.8533 58.3017 -82.902 -1200.36 GPRESSAVG: 1146900 555.279 -86.2418 46.23 -74.9184 673.159 -85.5306 57.2324 -76.0151 -1205.28 ENERGY: 1146900 6334.4921 12220.4921 4986.2614 261.3181 -113491.3620 1299.8853 1.8212 0.0000 35139.1508 -53247.9409 307.8674 -88387.0917 -53059.8891 308.9061 -12300.2060 46.3392 455908.7905 13.0937 7.7185 SMD 1147000 -14.4865 -9.33838 -5.99493 0 0 -33.7212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 1147000 -11952.7 -190.534 53.3279 -190.534 -11629.9 -14.3825 69.5323 -4.41039 -12460.8 GPRESSURE: 1147000 791.702 -134.629 172.249 -266.42 1016.68 20.1975 180.302 146.537 -613.614 PRESSAVG: 1147000 597.131 -133.191 80.2328 -133.191 524.763 -128.256 93.4635 -127.204 -1131.22 GPRESSAVG: 1147000 605.485 -141.738 75.085 -123.197 515.461 -109.934 96.398 -137.682 -1133.43 TIMING: 1147000 CPU: 26183.7, 0.0230443/step Wall: 26183.7, 0.0230443/step, 31.0649 hours remaining, 176.097656 MB of memory 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 6269.7809 12272.9540 5027.0420 244.6046 -113827.4311 1518.4792 3.2040 0.0000 35301.6712 -53189.6952 309.2913 -88491.3664 -53004.7877 309.1216 -12014.5004 398.2561 455918.7139 -3.1090 -4.1599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1147000 SMD 1147100 -14.2886 -9.27557 -6.43469 0 -0 118.7 PRESSURE: 1147100 -11860.6 -227.747 -265.134 -227.747 -12104.8 -48.2638 -242.148 -43.5835 -13280 GPRESSURE: 1147100 509.222 -80.4787 -256.56 -36.9173 580.991 100.577 -54.811 6.52369 -1328.56 PRESSAVG: 1147100 695.941 -194.454 151.342 -194.454 546.609 -118.286 171.519 -112.056 -1284.24 GPRESSAVG: 1147100 693.543 -194.433 138.942 -204.692 550.436 -116.554 171.431 -106.244 -1290.84 ENERGY: 1147100 6343.4627 12274.5262 5028.8049 265.1670 -113752.4401 1348.2715 4.6161 0.0000 35212.0093 -53275.5824 308.5057 -88487.5917 -53086.7545 308.8906 -12415.1123 -79.4474 456502.1216 -13.8956 -15.6218 SMD 1147200 -14.134 -8.79671 -6.11612 0 -0 7.68266 PRESSURE: 1147200 -12138.1 4.21238 285.114 4.21238 -11766.1 -363.899 310.84 -369.306 -13456.3 GPRESSURE: 1147200 125.193 -104.419 412.749 67.9197 514.239 -215.836 226.149 -142.148 -1602.62 PRESSAVG: 1147200 637.4 -185.368 91.3589 -185.368 560.641 -32.9702 113.359 -32.0315 -1237.2 GPRESSAVG: 1147200 633.802 -168.573 98.3204 -187.361 560.558 -34.0951 90.9774 -33.3954 -1232.27 ENERGY: 1147200 6418.6512 12267.4008 5028.2942 268.0582 -113509.4083 1178.6276 4.4451 0.0000 35062.5459 -53281.3855 307.1962 -88343.9313 -53096.7312 307.9484 -12453.4980 -321.0619 457089.3763 -13.0522 -12.6377 SMD 1147300 -14.3067 -8.6853 -6.00121 0 0 -32.5833 PRESSURE: 1147300 -11786.2 97.6645 320.843 97.6645 -11335 -59.7732 343.744 -64.409 -12598.1 GPRESSURE: 1147300 768.455 152.727 211.96 -108.596 906.379 -52.9827 42.3054 -288.596 -871.429 PRESSAVG: 1147300 577.57 -163.794 117.374 -163.794 663.936 -117.121 141.798 -120.158 -1201.48 GPRESSAVG: 1147300 577.917 -175.442 113.365 -154.805 667.778 -124.643 146.008 -120.592 -1206.45 ENERGY: 1147300 6359.7167 12237.1875 5047.6891 240.2943 -113571.2618 1335.9406 3.9165 0.0000 35052.4027 -53294.1144 307.1074 -88346.5171 -53108.0833 308.4116 -11906.4470 267.8017 456227.9523 13.3404 13.0803 SMD 1147400 -14.1596 -9.14537 -6.06226 0 0 -11.7202 PRESSURE: 1147400 -12300 -256.468 507.848 -256.468 -11021.9 87.0014 518.775 72.7407 -13003.3 GPRESSURE: 1147400 392.338 -194.216 295.556 -134.349 1266.29 -37.7667 213.554 -2.76626 -977.356 PRESSAVG: 1147400 492.444 -178.133 183.379 -178.133 731.857 50.6701 202.695 39.3779 -1213.19 GPRESSAVG: 1147400 496.513 -170.017 200.01 -178.853 733.981 49.8879 205.486 29.9507 -1206.69 ENERGY: 1147400 6342.1254 12115.6585 5045.6506 254.8660 -113646.4612 1460.2022 2.4409 0.0000 35132.9812 -53292.5364 307.8133 -88425.5176 -53101.7350 307.9693 -12108.4456 227.0892 455350.6277 3.7035 7.9344 SMD 1147500 -14.4277 -9.04717 -5.71457 0 0 -132.853 PRESSURE: 1147500 -11660.1 -281.106 610.826 -281.106 -11043.8 -71.548 622.115 -72.4588 -12852.5 GPRESSURE: 1147500 748.24 -96.6418 379.103 -300.931 1160.97 95.1146 145.681 86.6407 -1122.55 PRESSAVG: 1147500 404.896 -223.055 227.622 -223.055 778.306 -42.2531 237.469 -49.0821 -1220.75 GPRESSAVG: 1147500 403.465 -231.188 214.575 -216.476 768.257 -41.6212 246.706 -37.6887 -1220.14 ENERGY: 1147500 6374.9474 12103.6774 5053.7682 238.6369 -113684.0397 1392.5755 2.2708 0.0000 35138.9088 -53379.2548 307.8653 -88518.1635 -53192.2423 307.0074 -11852.1342 262.2205 454847.1270 -12.5162 -16.1375 SMD 1147600 -15.0208 -9.34918 -5.94337 0 0 -53.7175 PRESSURE: 1147600 -11781.6 -358.646 341.811 -358.646 -11754.9 228.056 356.31 228.47 -13125.8 GPRESSURE: 1147600 606.468 -88.1868 259.807 -256.239 476.51 331.659 150.382 141.354 -1307.52 PRESSAVG: 1147600 515.56 -199.423 225.227 -199.423 690.512 6.2152 240.129 7.84264 -1118.84 GPRESSAVG: 1147600 520.244 -196.92 228.766 -197.293 696.037 14.6575 219.626 3.81573 -1125.91 ENERGY: 1147600 6395.9347 12089.2313 5093.2375 261.3439 -113555.2049 1274.7679 1.5522 0.0000 35146.9396 -53292.1978 307.9356 -88439.1374 -53111.2691 308.3036 -12220.7631 -74.8464 454810.9046 29.0775 30.1235 SMD 1147700 -14.9757 -9.25123 -5.93808 0 0 -55.9011 PRESSURE: 1147700 -12249.6 -72.6421 122.145 -72.6421 -11920.5 355.811 135.247 356.213 -13477.8 GPRESSURE: 1147700 189.991 309.76 243.178 117.489 301.306 264.845 250.758 148.589 -1556.54 PRESSAVG: 1147700 514.085 -145.496 163.159 -145.496 680.515 -1.54612 177.936 -1.2463 -1233.95 GPRESSAVG: 1147700 511.016 -141.334 163.854 -157.016 679.74 -13.3597 193.527 1.40891 -1226.27 ENERGY: 1147700 6363.6674 12216.0930 5046.4758 231.4172 -113418.0190 1107.4737 1.3583 0.0000 35238.0206 -53213.5130 308.7336 -88451.5336 -53023.6378 308.6204 -12549.3176 -355.0806 455888.8450 -13.1182 -11.8388 SMD 1147800 -14.2549 -8.97988 -6.07914 0 0 -7.2464 PRESSURE: 1147800 -11306.8 -496.077 475.906 -496.077 -11045.5 131.456 488.399 131.107 -13526 GPRESSURE: 1147800 577.748 -248.341 330.625 -99.7261 1154.82 118.417 411.579 94.4117 -1488.89 PRESSAVG: 1147800 605.496 -100.664 221.187 -100.664 621.629 70.6893 233.696 69.4387 -1177.63 GPRESSAVG: 1147800 595.333 -99.6532 224.498 -99.3047 620.954 75.2933 232.07 59.9402 -1178.38 ENERGY: 1147800 6355.0968 12246.6387 5025.9727 257.8236 -113537.0548 1329.0349 2.2231 0.0000 35135.2692 -53184.9958 307.8334 -88320.2650 -52994.3679 309.3428 -11959.4398 81.2257 456281.5649 16.4998 12.6352 SMD 1147900 -14.0858 -8.57492 -5.954 0 0 -51.0687 PRESSURE: 1147900 -12034.8 -500.032 242.057 -500.032 -11634.9 82.6781 247.832 86.1132 -13382.6 GPRESSURE: 1147900 454.329 -172.3 135.425 -204.525 527.972 62.9661 69.889 19.2323 -1294.04 PRESSAVG: 1147900 621.749 -219.945 127.089 -219.945 655.673 -6.76835 135.773 -3.73846 -1291.36 GPRESSAVG: 1147900 635.803 -219.928 120.221 -209.568 663.691 -2.62988 130.257 -3.8667 -1295.73 ENERGY: 1147900 6406.2535 12206.0447 5012.4985 235.7075 -113379.8949 1258.5107 2.0161 0.0000 35154.6179 -53104.2460 308.0029 -88258.8639 -52923.2034 308.7786 -12350.7665 -103.9130 456284.0493 -4.6451 1.2553 SMD 1148000 -14.0909 -8.99591 -5.57491 0 0 -183.109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1148000 -11588.5 -436.373 300.419 -436.373 -11643.1 -28.6404 312.063 -23.626 -13518.7 GPRESSURE: 1148000 869.608 -310.509 202.998 -204.604 813.959 -97.7149 222.487 -43.912 -1249.51 PRESSAVG: 1148000 650.897 -155.343 83.5484 -155.343 517.984 -64.0039 91.3421 -59.8272 -1240.18 GPRESSAVG: 1148000 650.962 -162.029 84.871 -169.07 517.793 -70.8586 96.2565 -57.1116 -1229.33 TIMING: 1148000 CPU: 26206.5, 0.0228202/step Wall: 26206.5, 0.0228202/step, 30.7565 hours remaining, 176.097656 MB of memory 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 6378.8282 12347.2057 5017.0115 256.9685 -113811.4912 1463.7712 1.8440 0.0000 35254.4189 -53091.4433 308.8773 -88345.8622 -52902.6762 309.1803 -12250.1052 144.6862 455365.6215 -23.7651 -20.1927 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 -13.8122 -9.13996 -6.22586 0 -0 42.6798 PRESSURE: 1148100 -11477 -409.278 315.241 -409.278 -11862.7 45.2205 330.075 47.6821 -13798.3 GPRESSURE: 1148100 757.507 -211.401 54.8599 -321.087 441.325 -102.881 3.67429 105.333 -1584.07 PRESSAVG: 1148100 654.742 -223.257 177.34 -223.257 655.652 -26.4407 194.709 -23.6936 -1254.62 GPRESSAVG: 1148100 654.987 -217.302 179.776 -236.588 645.727 -21.9334 203.125 -14.6026 -1256.42 ENERGY: 1148100 6351.7474 12317.9801 5007.8388 236.8655 -113443.7794 1279.1978 2.1006 0.0000 34992.0204 -53256.0289 306.5783 -88248.0493 -53075.4055 308.5765 -12379.3482 -128.4141 455666.0887 18.5911 14.7660 SMD 1148200 -14.2984 -8.75995 -6.20217 0 -0 34.1044 PRESSURE: 1148200 -11798.9 -523.628 209.677 -523.628 -11644.8 -113.379 216.209 -109.074 -13507.5 GPRESSURE: 1148200 517.531 -181.932 124.361 -267.295 685.503 -45.8775 120.534 154.301 -1305.65 PRESSAVG: 1148200 693.909 -210.727 42.9512 -210.727 656.589 49.3556 54.6811 55.3457 -1317.22 GPRESSAVG: 1148200 677.532 -208.085 45.0184 -184.544 664.363 41.4891 40.9538 48.8277 -1325.32 ENERGY: 1148200 6319.4344 12132.0652 5031.7910 246.9162 -113411.3515 1236.1271 1.1255 0.0000 35217.3676 -53226.5245 308.5527 -88443.8921 -53036.0706 308.1751 -12317.0673 -34.2056 455686.5222 11.0938 5.5241 LDB: ============= START OF LOAD BALANCING ============== 26219.7 LDB: ============== END OF LOAD BALANCING =============== 26219.7 SMD 1148300 -14.5035 -9.11332 -6.09394 0 0 -3.84113 PRESSURE: 1148300 -11903.9 -161.659 125.512 -161.659 -12020.2 -111.278 134.122 -117.118 -13144.8 GPRESSURE: 1148300 387.729 -297.633 112.996 -202.385 492.924 -183.831 52.0599 47.9129 -1088.8 PRESSAVG: 1148300 640.273 -206.349 95.1373 -206.349 728.134 -37.1303 102.089 -40.2715 -1337.11 GPRESSAVG: 1148300 647.34 -206.054 97.1366 -222.988 729.354 -38.1607 101.059 -42.9678 -1338.33 ENERGY: 1148300 6453.9038 12254.5956 5028.1728 258.5350 -113569.8742 1238.3651 1.9578 0.0000 35115.2285 -53219.1156 307.6578 -88334.3441 -53041.1221 308.5477 -12356.3350 -69.3812 455156.2401 10.4327 12.7865 LDB: ============= START OF LOAD BALANCING ============== 26222 LDB: TIME 26222 LOAD: AVG 1.56323 MAX 1.62071 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28419 LDB: TIME 26222 LOAD: AVG 1.56323 MAX 1.62071 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28419 LDB: ============== END OF LOAD BALANCING =============== 26222 SMD 1148400 -14.5828 -9.80909 -6.19481 0 -0 30.8505 PRESSURE: 1148400 -11039 -354.702 152.274 -354.702 -11591.8 86.5753 165.662 76.7108 -13018 GPRESSURE: 1148400 1047.08 -399.739 58.9479 -428.694 896.286 101.189 115.67 183.011 -953.427 PRESSAVG: 1148400 769.859 -160.605 89.5046 -160.605 630.259 -4.44735 100.956 -11.783 -1395.97 GPRESSAVG: 1148400 769.099 -170.326 74.836 -157.596 620.831 -5.23429 118.152 -8.34358 -1397.54 ENERGY: 1148400 6414.0956 12201.8862 5000.3516 247.3462 -113779.5527 1345.8777 2.4821 0.0000 35368.4074 -53199.1059 309.8760 -88567.5132 -53011.8637 309.2049 -11882.9310 329.9790 455770.3539 1.3826 -2.5357 SMD 1148500 -14.9428 -10.1022 -5.75563 0 0 -122.063 PRESSURE: 1148500 -11757.7 -511.804 258.231 -511.804 -12007.1 24.9896 268.397 20.2554 -13620.5 GPRESSURE: 1148500 311.901 -495.217 239.62 -392.785 362.076 -63.4317 243.347 153.098 -1643.29 PRESSAVG: 1148500 814.363 -268.028 97.2637 -268.028 584.942 -5.90766 109.159 -14.1286 -1380.93 GPRESSAVG: 1148500 816.896 -259.744 106.508 -264.181 589.145 -2.35624 95.5381 -15.504 -1376.23 ENERGY: 1148500 6404.7246 12390.2386 5075.4998 256.5071 -113480.6857 1021.5889 3.0817 0.0000 35201.5770 -53127.4680 308.4143 -88329.0450 -52947.7878 309.8145 -12461.8010 -323.1051 455353.0587 6.1264 9.9363 SMD 1148600 -14.7998 -9.56092 -5.57678 0 0 -184.542 PRESSURE: 1148600 -11047.2 -447.344 55.7156 -447.344 -11987.6 206.794 69.6842 202.008 -13261.7 GPRESSURE: 1148600 937.481 -234.623 4.80622 -255.641 585.868 189.913 40.0242 131.186 -1216.61 PRESSAVG: 1148600 740.45 -187.176 160.545 -187.176 609.582 111.639 171.882 106.253 -1352.15 GPRESSAVG: 1148600 745.177 -184.58 157.043 -183.2 609.614 109.295 179.583 109.976 -1352.21 ENERGY: 1148600 6393.6194 12227.8974 5011.4580 256.5989 -113586.2325 1165.5549 4.0449 0.0000 35477.2724 -53049.7865 310.8298 -88527.0589 -52861.1086 309.6040 -12098.8491 102.2447 454204.7600 -0.7054 0.8590 SMD 1148700 -14.6684 -9.45032 -5.95696 0 0 -52.8188 PRESSURE: 1148700 -11165 -77.5489 253.935 -77.5489 -12017.1 377.262 268.585 373.716 -12954.4 GPRESSURE: 1148700 907.293 -1.35839 159.408 -83.2305 424.107 310.881 176.947 237.713 -1111.14 PRESSAVG: 1148700 668.886 -122.993 16.2119 -122.993 649.373 7.48699 29.1349 3.96221 -1283.72 GPRESSAVG: 1148700 663.164 -122.29 22.3137 -132.433 648.523 10.9381 19.4597 5.70856 -1282.57 ENERGY: 1148700 6423.8243 12211.0731 5034.9426 244.6318 -113476.0284 1180.3710 3.6297 0.0000 35303.6573 -53073.8987 309.3087 -88377.5560 -52889.7421 308.8161 -12045.5343 73.4195 453798.4784 11.5125 9.7055 SMD 1148800 -15.046 -9.65739 -6.64914 0 -0 187.296 PRESSURE: 1148800 -12391.1 -51.3014 -147.122 -51.3014 -12428.3 190.124 -135.286 186.193 -13713.5 GPRESSURE: 1148800 154.291 -294.275 -107.021 -104.949 149.87 56.9979 -92.1865 212.165 -1566.24 PRESSAVG: 1148800 606.154 -113.589 11.7861 -113.589 601.765 33.6747 24.4325 29.122 -1178.14 GPRESSAVG: 1148800 611.111 -120.611 12.607 -107.753 601.164 36.3926 32.9356 27.0795 -1176.2 ENERGY: 1148800 6452.4147 12243.4888 5012.0941 240.9180 -113634.7061 1252.3925 4.5677 0.0000 35277.6965 -53151.1338 309.0812 -88428.8303 -52959.8396 309.2271 -12844.3103 -420.6948 454809.9755 9.9251 12.0260 SMD 1148900 -14.7896 -9.44214 -6.68054 0 -0 197.856 PRESSURE: 1148900 -11649.4 -359.311 178.97 -359.311 -11523.2 72.2804 193.467 59.6698 -13142.5 GPRESSURE: 1148900 822.229 -199.784 128.992 -185.776 845.697 17.4341 141.139 -45.8039 -977.33 PRESSAVG: 1148900 625.723 -134.313 59.6261 -134.313 504.743 -74.3301 71.1235 -86.3147 -1206.11 GPRESSAVG: 1148900 626.076 -132.515 58.3309 -139.09 509.78 -71.8518 78.1581 -87.0534 -1203.32 ENERGY: 1148900 6391.7517 12330.2824 4986.0141 271.7484 -113594.7897 1359.5940 3.9621 0.0000 35051.6377 -53199.7993 307.1006 -88251.4370 -53017.9383 309.7221 -12105.0421 230.1987 454521.8940 -25.2155 -22.4882 SMD 1149000 -14.8193 -8.79426 -6.05558 0 0 -19.6002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1149000 -12063.2 -199.231 323.801 -199.231 -11650 -79.4527 344.684 -97.417 -13884.7 GPRESSURE: 1149000 225.821 -81.3462 287.45 -129.316 764.9 -128.27 426.661 -98.5154 -1713.11 PRESSAVG: 1149000 619.592 -23.2993 189.438 -23.2993 653.366 -91.4705 208.537 -103.804 -1220.47 GPRESSAVG: 1149000 613.661 -29.5156 188.186 -20.7934 647.336 -99.7796 198.127 -98.2761 -1219.56 TIMING: 1149000 CPU: 26229.4, 0.0228661/step Wall: 26229.4, 0.0228661/step, 30.8121 hours remaining, 176.097656 MB of memory 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 6407.6725 12313.1063 5043.9051 264.9563 -113489.6606 1060.5302 4.9816 0.0000 35236.0682 -53158.4402 308.7165 -88394.5085 -52969.1847 309.3098 -12532.6270 -240.7981 454723.0089 17.4970 13.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1149000 WRITING COORDINATES TO DCD FILE AT STEP 1149000 WRITING COORDINATES TO RESTART FILE AT STEP 1149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1149000 FINISHED WRITING RESTART VELOCITIES SMD 1149100 -14.3387 -9.3443 -5.62669 0 0 -168.942 PRESSURE: 1149100 -11802.3 -88.3124 -176.525 -88.3124 -11829 -287.424 -163.428 -293.227 -13492.8 GPRESSURE: 1149100 417.294 -49.6977 110.393 -375.43 296.057 -460.479 -123.796 -196.897 -1335.94 PRESSAVG: 1149100 711.452 -115.362 31.5451 -115.362 647.307 -150.674 45.2229 -165.243 -1296.47 GPRESSAVG: 1149100 715.81 -107.467 39.6158 -116.148 642.546 -143.696 45.3898 -164.743 -1297.2 ENERGY: 1149100 6417.1225 12208.7787 5069.9590 230.4059 -113319.6262 1002.8225 2.7490 0.0000 35217.5820 -53170.2065 308.5546 -88387.7886 -52978.5108 309.2082 -12374.7090 -207.5296 454642.6696 20.7642 20.3853 SMD 1149200 -15.1108 -9.78292 -5.90633 0 0 -72.1452 PRESSURE: 1149200 -11476.6 14.7851 -328.645 14.7851 -11425.3 27.9557 -313.805 26.4605 -13157.3 GPRESSURE: 1149200 700.045 -159.001 -71.7453 126.272 763.252 -161.961 53.2091 -87.57 -1407.14 PRESSAVG: 1149200 702.241 -177.424 139.594 -177.424 669.835 -50.4091 153.437 -55.0083 -1329.81 GPRESSAVG: 1149200 702.133 -174.584 126.41 -171.05 673.394 -46.1509 159.871 -68.4327 -1337.27 ENERGY: 1149200 6353.6558 12318.0112 5000.4544 257.0468 -113647.7748 1282.5066 1.4797 0.0000 35176.7474 -53257.8729 308.1968 -88434.6203 -53070.6754 308.5865 -12019.7285 18.7201 453677.2942 14.0870 12.7539 SMD 1149300 -14.8693 -9.65145 -5.64804 0 0 -162.22 PRESSURE: 1149300 -11349.4 -85.1467 219.354 -85.1467 -11760.1 -202.341 233.986 -219.585 -13826.5 GPRESSURE: 1149300 826.319 -15.0125 326.916 40.1052 526.426 -13.4472 374.015 -195.1 -1789.97 PRESSAVG: 1149300 772.608 -124.882 70.1338 -124.882 723.792 -81.8617 86.8462 -88.5601 -1507.95 GPRESSAVG: 1149300 773.33 -121.152 82.1686 -133.955 725.535 -89.6405 87.3266 -86.7333 -1504.19 ENERGY: 1149300 6476.7458 12214.0316 5024.6601 254.3577 -113489.1781 1100.5467 1.8989 0.0000 35172.2835 -53244.6537 308.1577 -88416.9372 -53067.1962 309.6158 -12312.0032 -145.7405 454956.2257 -3.8485 -1.7762 SMD 1149400 -14.4647 -9.08057 -5.75041 0 0 -127.005 PRESSURE: 1149400 -11326.2 -72.1468 213.25 -72.1468 -11734.4 -227.974 235.095 -237.886 -13806.5 GPRESSURE: 1149400 932.453 -13.2795 60.4037 -240.378 687.98 -165.207 150.521 -37.7269 -1540.42 PRESSAVG: 1149400 711.717 -88.8428 252.517 -88.8428 608.763 -46.3083 270.663 -55.7517 -1361.32 GPRESSAVG: 1149400 709.633 -100.308 246.751 -88.789 615.86 -39.8051 257.575 -49.4502 -1359.36 ENERGY: 1149400 6427.1628 12189.4900 5045.8378 264.6516 -113514.1377 1068.0183 2.5194 0.0000 35252.0544 -53264.4035 308.8566 -88516.4579 -53077.6779 309.0100 -12289.0242 26.6713 454279.9813 -13.6146 -11.2894 SMD 1149500 -13.8756 -9.21573 -5.86636 0 0 -87.0715 PRESSURE: 1149500 -11725.4 111.965 -29.7123 111.965 -11499.3 -141.466 -15.3447 -142.393 -13663.7 GPRESSURE: 1149500 816.981 -71.5406 120.009 -141.751 997.273 -150.096 78.4049 -236.482 -1462.06 PRESSAVG: 1149500 737.783 -86.5599 115.369 -86.5599 768.201 -98.3414 133.708 -102.124 -1403.02 GPRESSAVG: 1149500 739.204 -71.5277 116.769 -84.3179 762.155 -98.2204 140.181 -96.0612 -1404.62 ENERGY: 1149500 6354.3255 12329.6957 5031.3486 259.0898 -113630.9083 1357.3086 1.1631 0.0000 35173.8051 -53124.1718 308.1710 -88297.9769 -52943.6422 309.0047 -12296.1353 117.3993 453425.7141 34.3200 32.2470 SMD 1149600 -13.8346 -9.09762 -5.92284 0 0 -67.7993 PRESSURE: 1149600 -11235.5 -273.776 -45.9566 -273.776 -11649.4 71.3752 -30.3893 71.0136 -13422.6 GPRESSURE: 1149600 935.3 -415.698 81.0313 -262.508 880.702 73.7904 249.249 -6.67512 -1111.97 PRESSAVG: 1149600 737.822 -90.4661 100.216 -90.4661 725.396 -131.781 114.347 -133.083 -1481.93 GPRESSAVG: 1149600 733.731 -94.1786 102.539 -91.2262 717.598 -137.988 104.758 -142.899 -1484.35 ENERGY: 1149600 6296.8115 12322.6363 5009.4842 238.7954 -113119.9625 948.6342 1.9003 0.0000 35157.8310 -53143.8695 308.0310 -88301.7005 -52955.1285 308.7850 -12102.5186 234.6779 454148.7490 -6.2361 -11.0060 SMD 1149700 -13.8874 -9.15119 -5.67993 0 0 -152.53 PRESSURE: 1149700 -11746.9 12.1943 75.8454 12.1943 -11733.1 -195.061 95.8486 -194.026 -14195.7 GPRESSURE: 1149700 386.403 -109.707 24.0508 -84.1565 499.787 -60.4099 200.77 -147.029 -2130.51 PRESSAVG: 1149700 723.052 -77.4381 90.5978 -77.4381 651.763 -34.4467 109.016 -34.6248 -1389.62 GPRESSAVG: 1149700 721.604 -92.2289 81.0046 -67.4126 660.775 -22.7818 116.767 -39.5251 -1385.3 ENERGY: 1149700 6388.9983 12335.8710 5014.3965 258.8889 -113589.2928 1165.8492 1.9078 0.0000 35234.7935 -53188.5876 308.7053 -88423.3811 -53010.6456 309.2120 -12558.5765 -414.7748 455123.7645 -4.9355 -0.9725 SMD 1149800 -13.9695 -9.24217 -5.60447 0 0 -179.093 PRESSURE: 1149800 -11439.5 -280.215 -124.796 -280.215 -11597.1 -391.075 -101.757 -384.74 -13236.8 GPRESSURE: 1149800 791.74 8.13325 -27.515 -172.466 836.389 -143.706 89.1374 -177.491 -1432.01 PRESSAVG: 1149800 771.334 -22.8942 -26.5062 -22.8942 537.471 -163.708 -2.80523 -161.051 -1288.82 GPRESSAVG: 1149800 770.838 -18.3554 -20.9878 -28.317 542.002 -169.915 -2.53187 -139.429 -1299.45 ENERGY: 1149800 6380.4209 12318.2236 4992.7223 249.4047 -113578.4485 1281.3034 2.9045 0.0000 35212.4256 -53141.0435 308.5094 -88353.4691 -52957.6082 309.6938 -12091.1687 65.3740 456016.2193 6.6607 4.4628 SMD 1149900 -14.4508 -8.66414 -5.92529 0 0 -67.9885 PRESSURE: 1149900 -11430.4 -654.524 -80.6486 -654.524 -11549.3 377.556 -57.3095 377.129 -13501.3 GPRESSURE: 1149900 1171.88 -424.785 39.8698 -329.302 677.243 254.236 58.5427 34.6184 -1568.46 PRESSAVG: 1149900 600.518 -101.402 65.9723 -101.402 612.017 12.1633 88.6937 16.6278 -1289.46 GPRESSAVG: 1149900 608.241 -96.784 63.6557 -103.133 603.216 8.131 88.4508 6.75345 -1287.41 ENERGY: 1149900 6382.2852 12305.7161 4996.7984 267.3779 -113522.1506 1227.7840 3.3595 0.0000 35216.1963 -53122.6333 308.5424 -88338.8296 -52942.4626 309.7120 -12160.2984 93.5540 455958.8570 -25.6428 -25.3182 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1150000 -14.2249 -8.48033 -6.13368 0 -0 4.05931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1150000 -11483.3 -179.236 59.4233 -179.236 -11689.9 -140.922 82.1249 -155.151 -13758.6 GPRESSURE: 1150000 436.968 -181.941 105.779 -93.1245 307.171 -120.147 172.566 -107.906 -1889.34 PRESSAVG: 1150000 679.519 -88.0167 142.829 -88.0167 582.641 23.2604 165.08 17.2794 -1258.78 GPRESSAVG: 1150000 674.228 -85.8427 149.901 -84.2301 579.766 22.1177 165.901 8.36022 -1252.29 TIMING: 1150000 CPU: 26252.2, 0.0228706/step Wall: 26252.2, 0.0228706/step, 30.8118 hours remaining, 176.097656 MB of memory 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 6355.9451 12365.6959 5044.7153 256.1069 -113535.6531 1021.1178 3.1300 0.0000 35284.7944 -53204.1477 309.1434 -88488.9421 -53019.9286 308.6530 -12310.6288 -381.7329 455322.9605 1.1270 0.5668 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 -14.2684 -9.29295 -5.79443 0 0 -114.143 PRESSURE: 1150100 -11647.8 -102.004 289.343 -102.004 -11498.6 -293.341 312.58 -313.463 -13089.3 GPRESSURE: 1150100 514.638 165.579 120.015 -30.8496 749.036 -271.403 304.128 -369.282 -1153.83 PRESSAVG: 1150100 637.525 -52.7262 144.435 -52.7262 652.891 -147.019 168.613 -167.401 -1259.45 GPRESSAVG: 1150100 637.561 -63.6451 141.355 -57.3732 659.367 -140.874 172.495 -154.4 -1266.94 ENERGY: 1150100 6360.5756 12233.2424 4950.9006 247.0437 -113558.9621 1316.2330 4.8180 0.0000 35357.8754 -53088.2735 309.7837 -88446.1488 -52904.9984 309.4170 -12078.5674 36.6129 454714.8601 10.3220 9.9953 SMD 1150200 -14.5809 -9.82798 -5.62794 0 0 -172.329 PRESSURE: 1150200 -10996.8 -90.2636 518.312 -90.2636 -11341.9 11.4033 548.908 -10.4492 -13105.7 GPRESSURE: 1150200 1183.52 119.274 212.181 234.094 891.057 100.226 292.358 -140.916 -971.821 PRESSAVG: 1150200 730.188 -67.3015 79.4395 -67.3015 694.61 -66.9373 106.518 -88.9739 -1365.78 GPRESSAVG: 1150200 731.396 -53.6023 74.223 -67.4034 703.351 -63.7784 104.746 -92.2847 -1367.61 ENERGY: 1150200 6365.3712 12343.9448 5006.7529 251.1169 -113620.3447 1317.6972 5.8786 0.0000 35274.5529 -53055.0302 309.0537 -88329.5831 -52866.3183 308.8204 -11814.8009 367.5851 454145.7291 19.6725 22.3778 SMD 1150300 -14.8488 -9.50533 -5.82056 0 0 -105.762 PRESSURE: 1150300 -11671 -396.226 74.0436 -396.226 -11625.3 -102.553 102.099 -117.859 -13670.8 GPRESSURE: 1150300 498.216 -254.211 -34.5209 -283.747 777.674 -125.158 -50.1943 -127.84 -1561.25 PRESSAVG: 1150300 549.061 -54.626 118.646 -54.626 735.609 -24.3538 147.27 -43.0146 -1265.39 GPRESSAVG: 1150300 544.052 -56.7733 125.799 -53.339 729.135 -25.4273 157.758 -49.0225 -1260.63 ENERGY: 1150300 6424.7637 12140.7823 5018.7331 265.9273 -113465.0417 1264.5032 5.7975 0.0000 35273.8634 -53070.6713 309.0477 -88344.5347 -52889.7856 309.0690 -12322.3899 -95.1202 454849.9475 6.4276 4.1865 SMD 1150400 -14.7122 -9.46676 -6.26973 0 -0 49.9327 PRESSURE: 1150400 -11149.6 -331.032 305.685 -331.032 -11539.3 96.9978 318.141 92.2167 -12860.2 GPRESSURE: 1150400 876.645 -227.434 123.593 -364.811 943.437 141.077 209.408 179.576 -912.771 PRESSAVG: 1150400 705.649 -123.351 120.749 -123.351 721.917 -24.2131 142.023 -33.0032 -1403.57 GPRESSAVG: 1150400 708.104 -130.62 114.472 -129.31 719.847 -33.0681 131.491 -31.6118 -1398.03 ENERGY: 1150400 6334.0396 12332.7236 4982.4541 257.6129 -113431.2308 1307.6128 2.7232 0.0000 35193.2065 -53020.8582 308.3410 -88214.0647 -52833.5881 308.8679 -11849.6902 302.4373 454881.4035 7.9974 9.9728 SMD 1150500 -14.9129 -9.02683 -6.26845 0 -0 49.1396 PRESSURE: 1150500 -11724.4 201.127 153.659 201.127 -11508.2 -207.788 168.453 -207.88 -13430.9 GPRESSURE: 1150500 827.088 97.3708 155.752 180.7 757.38 109.627 -13.5561 -39.987 -1365.23 PRESSAVG: 1150500 641.897 -40.2041 48.4962 -40.2041 597.786 -46.5723 62.7249 -49.2066 -1255.87 GPRESSAVG: 1150500 653.82 -42.2497 56.6041 -34.8386 589.928 -42.6861 59.8771 -42.5475 -1252.69 ENERGY: 1150500 6366.6729 12369.6078 5029.5301 248.3089 -113287.8644 1139.5070 2.3317 0.0000 35109.9784 -53021.9275 307.6118 -88131.9060 -52833.5389 308.4403 -12221.1592 73.0802 456070.4553 -5.3946 -2.9814 SMD 1150600 -14.964 -9.12843 -5.85319 0 0 -95.4676 PRESSURE: 1150600 -12083.4 -124.565 -35.421 -124.565 -12051.2 -593.009 -19.9193 -589.659 -14018.4 GPRESSURE: 1150600 303.491 -196.502 58.3089 -227.144 162.912 -317.402 154.391 -525.011 -1621.62 PRESSAVG: 1150600 714.294 -17.7557 14.1109 -17.7557 670.007 15.0326 28.4652 17.8782 -1398.91 GPRESSAVG: 1150600 712.305 -10.9112 6.3817 -17.0886 674.533 11.6668 37.9471 26.1489 -1398.14 ENERGY: 1150600 6406.6411 12360.1255 5004.1315 262.9838 -113579.4322 1151.9648 3.9525 0.0000 35352.2821 -53037.3511 309.7347 -88389.6332 -52853.1416 309.7716 -12717.6696 -385.0734 454756.4194 -4.8699 -3.7668 SMD 1150700 -14.6799 -9.65814 -5.76443 0 0 -126.651 PRESSURE: 1150700 -11758.8 432.839 -259.737 432.839 -11250.6 -149.53 -249.422 -149.943 -13701.1 GPRESSURE: 1150700 746.871 57.1295 -53.4007 15.8524 810.434 -201.654 -92.0165 -122.796 -1320.25 PRESSAVG: 1150700 643.136 76.0095 103.802 76.0095 689.566 -53.9739 116.499 -52.3415 -1411.67 GPRESSAVG: 1150700 638.19 69.3384 111.557 66.4156 686.78 -62.1067 101.639 -62.9514 -1416.45 ENERGY: 1150700 6275.3275 12161.8680 5015.1941 240.7180 -113094.2471 1030.2342 1.8197 0.0000 35254.7028 -53114.3828 308.8798 -88369.0856 -52929.8961 309.3776 -12236.8199 79.0189 455778.6959 -26.3230 -30.4924 SMD 1150800 -14.9271 -9.63358 -5.71887 0 0 -142.825 PRESSURE: 1150800 -11916.4 27.7773 16.4324 27.7773 -11438.2 46.5427 32.3805 43.2234 -14093.6 GPRESSURE: 1150800 520.457 -176.46 -14.5732 -165.526 754.761 -48.3343 -81.0963 -10.2865 -1665.19 PRESSAVG: 1150800 660.926 28.6933 124.1 28.6933 752.532 -64.9914 138.016 -67.1814 -1425.48 GPRESSAVG: 1150800 662.401 40.091 120.252 22.935 752.547 -54.3576 145.806 -64.7727 -1424.13 ENERGY: 1150800 6383.3140 12230.9470 4988.6735 246.4538 -113389.9214 1187.5522 2.5516 0.0000 35279.6351 -53070.7942 309.0982 -88350.4292 -52882.3963 308.9145 -12482.7411 -129.9920 455560.3953 -4.0076 -3.0597 SMD 1150900 -14.464 -9.61238 -5.79482 0 0 -116.788 PRESSURE: 1150900 -11505.3 -8.45756 286.653 -8.45756 -12033.1 126.208 302.576 122.805 -13971.2 GPRESSURE: 1150900 386.48 -185.621 238.389 -53.367 399.104 -96.9509 53.6209 45.4613 -1845.91 PRESSAVG: 1150900 718.474 -70.4669 140.548 -70.4669 691.503 -96.9896 157.263 -99.0149 -1406.08 GPRESSAVG: 1150900 716.225 -76.9784 143.862 -59.8706 694.737 -103.78 148.258 -94.2056 -1412.28 ENERGY: 1150900 6347.8500 12337.2474 5006.4261 241.5204 -113132.6100 991.2926 1.6971 0.0000 35101.4924 -53105.0838 307.5374 -88206.5762 -52920.3687 308.9289 -12503.2163 -353.4434 456860.8328 1.3003 -0.4400 SMD 1151000 -14.3717 -9.33497 -6.21309 0 -0 28.1714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1151000 -11641.1 -180.608 168.442 -180.608 -12037 260.568 176.853 249.253 -13842.3 GPRESSURE: 1151000 625.448 -164.108 96.8388 -24.153 428.611 28.9825 67.1713 61.9163 -1533.7 PRESSAVG: 1151000 639.948 -66.553 162.142 -66.553 700.431 -55.1412 174.162 -63.5061 -1312.02 GPRESSAVG: 1151000 638.126 -69.7543 160.867 -53.9341 697.482 -49.7668 185.572 -74.4426 -1313.09 TIMING: 1151000 CPU: 26275, 0.0227975/step Wall: 26275, 0.0227975/step, 30.707 hours remaining, 176.097656 MB of memory 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 6251.8007 12457.0148 5030.2761 229.0783 -113262.3373 944.4513 1.0980 0.0000 35162.8482 -53185.7698 308.0750 -88348.6180 -52994.0916 308.5726 -12506.7627 -159.8797 455640.7314 9.4516 7.5056 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 -14.9188 -9.52963 -6.02421 0 0 -37.7935 PRESSURE: 1151100 -11127 38.8208 -44.1073 38.8208 -12157.8 259.993 -36.1549 252.08 -13269.1 GPRESSURE: 1151100 1081.61 -2.14102 -116.874 -143.441 533.65 -45.1063 -103.391 162.522 -1148.6 PRESSAVG: 1151100 627.607 -93.5479 57.5362 -93.5479 612.745 -46.4121 66.6938 -56.614 -1370.41 GPRESSAVG: 1151100 626.324 -94.7449 61.8362 -96.3583 614.965 -49.7573 58.6135 -52.7728 -1360.98 ENERGY: 1151100 6312.6622 12270.6022 5008.3110 233.4965 -113375.3723 1120.7869 0.7552 0.0000 35280.0470 -53148.7112 309.1018 -88428.7582 -52968.1046 308.4620 -12184.6228 155.5530 455867.8498 -43.3529 -39.8982 SMD 1151200 -14.6192 -9.70222 -5.4529 0 0 -236.612 PRESSURE: 1151200 -11608.5 -398.457 62.5584 -398.457 -11955.2 67.4653 72.172 62.6306 -13293.7 GPRESSURE: 1151200 414.333 -120.552 68.0788 -236.912 408.359 -48.4571 122.514 55.1264 -1713.47 PRESSAVG: 1151200 703.849 -134.507 88.5142 -134.507 619.93 -85.8325 96.987 -92.4916 -1348.21 GPRESSAVG: 1151200 709.489 -125.671 82.8992 -137.405 615.265 -84.3781 100.71 -83.7946 -1357.09 ENERGY: 1151200 6484.9320 12173.3420 4954.0883 255.1036 -113301.4564 1119.9904 0.6226 0.0000 35172.3813 -53140.9963 308.1585 -88313.3776 -52962.1514 308.9996 -12285.8192 -296.9247 456274.2776 -8.1438 -10.7774 SMD 1151300 -14.3421 -9.65118 -5.54174 0 0 -206.096 PRESSURE: 1151300 -11610.5 -432.475 -72.2557 -432.475 -11420.1 -67.7584 -54.7057 -66.9385 -12944.2 GPRESSURE: 1151300 458.168 -81.2223 66.0774 -236.746 672.614 31.2649 -9.82597 -126.768 -1172.78 PRESSAVG: 1151300 651.367 -164.441 6.60112 -164.441 653.437 -107.122 19.4367 -108.98 -1305.27 GPRESSAVG: 1151300 644.989 -169.069 2.76897 -160.637 655.398 -102.897 12.0218 -108.741 -1295.59 ENERGY: 1151300 6275.3669 12300.4896 5010.3281 227.2974 -113334.7266 1315.4290 1.0389 0.0000 35093.6389 -53111.1380 307.4686 -88204.7769 -52929.6820 307.7707 -11991.5916 -13.9996 456882.1942 -0.1547 1.5993 SMD 1151400 -14.0281 -9.16309 -6.17641 0 -0 14.0382 PRESSURE: 1151400 -11001.2 -245.478 196.508 -245.478 -11486 -119.168 202.916 -115.711 -13290.1 GPRESSURE: 1151400 903.728 -117.578 220.472 -159.377 572.104 -36.1104 321.117 -7.50678 -1543.94 PRESSAVG: 1151400 584.675 -170.819 196.857 -170.819 630.502 -7.33573 209.637 -4.41354 -1180.3 GPRESSAVG: 1151400 588.098 -165.904 208.987 -179.186 634.201 -13.0879 221.87 -13.1217 -1188.23 ENERGY: 1151400 6349.7016 12337.4625 5008.9508 231.9131 -113508.1134 1244.1589 0.3952 0.0000 35203.1146 -53132.4165 308.4278 -88335.5312 -52952.0353 309.0818 -11925.7786 -22.7020 456126.6477 11.6260 11.3570 SMD 1151500 -13.8574 -8.8125 -6.09853 0 0 -13.3645 PRESSURE: 1151500 -11365.9 163.168 489.937 163.168 -11581.6 -102.946 499.307 -102.264 -13156.8 GPRESSURE: 1151500 799.886 158.088 478.193 -62.4282 502.446 -196.475 517.715 -170.574 -1219.62 PRESSAVG: 1151500 702.337 -83.6734 136.801 -83.6734 716.009 -157.039 145.061 -157.681 -1360.86 GPRESSAVG: 1151500 697.426 -94.6361 120.759 -86.7156 719.983 -155.591 147.947 -149.088 -1355.38 ENERGY: 1151500 6329.2597 12299.7662 5003.6819 240.1788 -113626.6355 1440.2503 1.3359 0.0000 35105.7647 -53206.3979 307.5749 -88312.1626 -53027.7996 309.0100 -12034.7567 27.5723 456022.9783 19.1620 20.6777 SMD 1151600 -13.925 -8.98589 -5.85683 0 0 -97.6755 PRESSURE: 1151600 -11725.2 196.735 134.79 196.735 -11776.3 -29.8908 151.375 -35.7647 -13432.4 GPRESSURE: 1151600 555.623 86.9539 61.4679 124.187 569.391 -183.359 129.562 -1.07503 -1211.58 PRESSAVG: 1151600 632.852 -67.3284 51.3005 -67.3284 735.723 -153.178 65.0764 -156.541 -1353.76 GPRESSAVG: 1151600 642.067 -62.0099 55.7899 -65.3426 737.278 -141.531 52.789 -166.041 -1353.44 ENERGY: 1151600 6395.3425 12244.7382 4954.0751 232.2425 -113616.5883 1329.6632 2.2647 0.0000 35299.5908 -53158.6714 309.2731 -88458.2622 -52970.8417 308.3594 -12311.2872 -28.8567 456878.1938 4.9378 8.6347 SMD 1151700 -14.3377 -9.16956 -5.98928 0 0 -52.0128 PRESSURE: 1151700 -10876 26.0427 262.477 26.0427 -11187.2 -126.04 275.337 -130.035 -13164.2 GPRESSURE: 1151700 1040.53 147.007 285.922 -19.3084 1167.52 -59.641 404.27 -9.53605 -928.885 PRESSAVG: 1151700 480.742 -141.019 101.513 -141.019 734.18 -76.7781 117.415 -84.5017 -1292.29 GPRESSAVG: 1151700 475.144 -138.38 102.793 -134.073 730.202 -83.4083 122.784 -79.8063 -1289.39 ENERGY: 1151700 6331.0666 12301.3456 5061.1436 242.4886 -113366.9363 1250.3034 2.3185 0.0000 34959.4955 -53218.7745 306.2934 -88178.2700 -53033.9571 307.9585 -11742.4855 426.3875 457479.5349 -25.7890 -28.0165 SMD 1151800 -14.2731 -9.26321 -6.6243 0 -0 168.243 PRESSURE: 1151800 -11717.7 -401.773 92.6287 -401.773 -11696.6 -7.57576 109.965 -8.57441 -13812.3 GPRESSURE: 1151800 719.866 -144.737 271.68 -243.137 691.389 91.1683 224.683 147.902 -1419.56 PRESSAVG: 1151800 493.177 -79.8846 105.266 -79.8846 755.326 -149.917 119.097 -152.327 -1210.23 GPRESSAVG: 1151800 491.083 -69.8448 99.5775 -91.264 761.03 -149.992 116.685 -153.127 -1205.72 ENERGY: 1151800 6332.7037 12260.8545 4990.4068 261.2944 -113584.5416 1430.0503 2.4389 0.0000 35029.6781 -53277.1149 306.9083 -88306.7930 -53097.3294 308.6069 -12408.8753 -2.7697 456664.0629 12.7587 15.4656 SMD 1151900 -14.532 -9.48641 -6.30886 0 -0 58.3141 PRESSURE: 1151900 -11185 -471.741 -38.2721 -471.741 -11015.9 -336.083 -23.5418 -346.213 -13108.5 GPRESSURE: 1151900 1041.55 -255.708 77.2327 -296.013 879.961 -245.061 291.501 -261.88 -995.493 PRESSAVG: 1151900 586.707 -204.034 65.0594 -204.034 763.626 -197.438 77.8884 -201.196 -1283.8 GPRESSAVG: 1151900 586.518 -211.919 70.7304 -201.543 754.068 -194.468 94.0453 -200.86 -1295.08 ENERGY: 1151900 6261.5576 12307.0366 5032.9421 248.7235 -113426.7579 1230.2982 1.8860 0.0000 35082.6890 -53261.6250 307.3727 -88344.3140 -53076.2370 308.1052 -11769.7978 308.6727 456699.2459 22.1789 15.1679 SMD 1152000 -14.338 -9.75331 -5.64237 0 0 -173.569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1152000 -11721 -267.297 111.741 -267.297 -11867.3 -61.6994 129.46 -74.9672 -13393.4 GPRESSURE: 1152000 502.664 -50.6848 -4.14352 -149.023 556.335 -97.9427 97.4429 -58.0959 -1370.11 PRESSAVG: 1152000 556.208 -54.3439 173.695 -54.3439 667.722 -167.698 189.372 -181.396 -1280.42 GPRESSAVG: 1152000 557.098 -58.6859 175.714 -47.3175 673.394 -180.345 174.707 -181.278 -1275.41 TIMING: 1152000 CPU: 26297.9, 0.0229134/step Wall: 26297.9, 0.0229134/step, 30.8567 hours remaining, 176.097656 MB of memory 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 6296.5526 12074.7695 4986.4978 252.3997 -113230.5910 1242.4542 2.1625 0.0000 35022.1798 -53353.5749 306.8426 -88375.7547 -53167.0593 308.1446 -12327.2607 -103.7032 456616.0540 -18.8319 -14.9738 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 -14.4978 -9.37769 -5.6086 0 0 -185.647 PRESSURE: 1152100 -12066.3 -347.8 252.844 -347.8 -10960.7 144.421 269.481 141.067 -13484.2 GPRESSURE: 1152100 173.773 -111.432 318.415 -184.459 1048.61 225.627 248.318 1.66233 -1566.67 PRESSAVG: 1152100 508.364 -109.334 138.189 -109.334 800.759 -89.8271 155.66 -98.3684 -1354.03 GPRESSAVG: 1152100 505.604 -106.511 143.817 -116.375 800.043 -78.5038 158.911 -97.0955 -1354.91 ENERGY: 1152100 6265.4983 12344.9971 5018.6184 227.6701 -113497.9345 1210.1954 3.0238 0.0000 35160.2336 -53267.6978 308.0521 -88427.9315 -53078.6423 308.5274 -12170.4273 -114.7649 456106.6420 -14.9678 -16.4200 SMD 1152200 -15.1553 -9.15943 -6.0658 0 0 -27.1678 PRESSURE: 1152200 -11778.1 364.949 86.2611 364.949 -11158.1 271.674 102.536 271.014 -13334.7 GPRESSURE: 1152200 456.345 24.6956 328.754 229.205 925.83 100.604 64.6862 171.118 -1258.22 PRESSAVG: 1152200 534.186 -127.951 182.847 -127.951 810.678 -6.94724 202.055 -10.2331 -1331.09 GPRESSAVG: 1152200 532.566 -131.038 178.127 -126.521 802.603 -10.1794 191.602 -12.6042 -1330.16 ENERGY: 1152200 6287.5225 11990.7139 5020.0178 230.8015 -113312.1386 1224.6958 2.5801 0.0000 35296.1959 -53259.6111 309.2433 -88555.8070 -53066.8983 308.2680 -12090.3018 41.3175 455912.7517 4.5923 1.6686 LDB: ============= START OF LOAD BALANCING ============== 26311.2 LDB: ============== END OF LOAD BALANCING =============== 26311.2 SMD 1152300 -14.4619 -9.4661 -6.22584 0 -0 28.0817 PRESSURE: 1152300 -11806.7 -308.59 270.571 -308.59 -11282.2 -303.629 280.392 -313.572 -13159.4 GPRESSURE: 1152300 610.206 -219.169 299.613 -239.196 858.651 -255.112 222.06 -130.088 -1108.96 PRESSAVG: 1152300 411.159 -78.0102 150.916 -78.0102 691.104 -110.247 162.219 -114.206 -1206.46 GPRESSAVG: 1152300 419.481 -73.184 146.304 -72.1055 699.716 -101.441 162.317 -117.502 -1208.78 ENERGY: 1152300 6289.4952 12292.8326 5047.0621 258.2098 -113486.8715 1242.4019 1.6933 0.0000 35096.8628 -53258.3138 307.4969 -88355.1766 -53075.5682 308.4123 -12082.7649 119.9641 455449.6017 -34.7311 -29.8602 LDB: ============= START OF LOAD BALANCING ============== 26313.5 LDB: TIME 26313.5 LOAD: AVG 1.56646 MAX 1.6321 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28735 LDB: TIME 26313.5 LOAD: AVG 1.56646 MAX 1.6321 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28735 LDB: ============== END OF LOAD BALANCING =============== 26313.5 SMD 1152400 -14.5721 -9.24129 -5.49309 0 0 -226.819 PRESSURE: 1152400 -11765.4 -315.49 -96.3085 -315.49 -11658.6 -119.941 -85.9974 -127.901 -13109.6 GPRESSURE: 1152400 559.71 -124.146 36.6242 -181.354 747.23 -158.625 78.8283 -247.233 -1155.35 PRESSAVG: 1152400 623.504 -31.8994 168.238 -31.8994 722.129 -85.9322 177.865 -95.4058 -1296.34 GPRESSAVG: 1152400 614.084 -41.5797 160.218 -30.4721 727.464 -95.6128 193.166 -98.8557 -1292.63 ENERGY: 1152400 6384.9912 12117.7539 5054.5273 263.3107 -113393.9338 1190.2684 1.1083 0.0000 35121.2557 -53260.7184 307.7106 -88381.9740 -53079.3334 307.9338 -12177.8506 50.5314 455540.9940 16.4317 16.3065 SMD 1152500 -14.3232 -9.06364 -5.15129 0 0 -345.903 PRESSURE: 1152500 -11818.2 26.277 456.333 26.277 -11555.6 -216.4 472.401 -225.541 -13144.4 GPRESSURE: 1152500 545.686 -28.8103 223.087 -14.7384 802.078 -66.6702 381.077 -26.9769 -1163.59 PRESSAVG: 1152500 500.743 -103.073 136.013 -103.073 655.511 -121.243 148.765 -130.18 -1194.58 GPRESSAVG: 1152500 496.967 -104.105 141.597 -105.031 648.013 -121.911 143.521 -126.959 -1190.73 ENERGY: 1152500 6347.0633 12112.9361 5039.6290 261.7647 -113697.6822 1420.5167 2.1369 0.0000 35298.7141 -53214.9213 309.2654 -88513.6355 -53035.5250 309.4001 -12172.7250 61.3926 455328.2175 -12.7761 -15.2512 SMD 1152600 -14.1113 -9.34116 -5.40753 0 0 -257.235 PRESSURE: 1152600 -11181 -163.82 268.952 -163.82 -11192 149.698 282.771 145.605 -12571.5 GPRESSURE: 1152600 1122.54 -274.398 67.1835 -45.5182 1043.26 93.9568 326.479 20.4613 -696.585 PRESSAVG: 1152600 511.319 -76.8949 185.175 -76.8949 800.391 -103.004 200.724 -107.217 -1313.34 GPRESSAVG: 1152600 520.013 -69.6054 187.193 -78.9544 795.648 -101.191 199.992 -99.0746 -1312.78 ENERGY: 1152600 6326.9347 12304.6852 5043.2235 247.2464 -113409.2337 1269.5961 1.7636 0.0000 35098.4200 -53117.3641 307.5105 -88215.7841 -52944.0495 309.0546 -11648.1836 489.7384 456570.9188 -0.5451 0.9604 SMD 1152700 -14.971 -9.49571 -5.70591 0 0 -153.927 PRESSURE: 1152700 -11908.5 -122.141 354.783 -122.141 -11578.1 -185.96 373.058 -201.019 -13753.5 GPRESSURE: 1152700 236.43 -161.327 165.323 -27.2462 404.543 -315.664 165.583 -145.062 -1779.25 PRESSAVG: 1152700 587.172 -55.8823 118.666 -55.8823 676.047 -81.5452 136.238 -90.9881 -1297.67 GPRESSAVG: 1152700 588.847 -61.6615 123.308 -58.4314 685.479 -78.3843 141.528 -98.1043 -1302.83 ENERGY: 1152700 6333.9426 12445.1610 4975.4326 254.3963 -113200.3890 1091.0361 2.2951 0.0000 35049.6924 -53048.4330 307.0836 -88098.1254 -52868.2093 308.5872 -12413.3481 -379.4251 457071.4385 -11.4850 -9.4997 SMD 1152800 -14.6589 -9.876 -6.14814 0 0 -0.646111 PRESSURE: 1152800 -11999.1 -81.6345 274.997 -81.6345 -11335.8 -143.105 290.051 -152.8 -13566.4 GPRESSURE: 1152800 378.07 -171.771 116.354 -151.137 756.505 -154.536 301.956 -18.8104 -1497.78 PRESSAVG: 1152800 504.677 -125.953 170.761 -125.953 724.196 -42.2322 185.649 -58.1673 -1225.3 GPRESSAVG: 1152800 502.802 -119.914 168.866 -126.774 718.274 -43.307 177.498 -48.4405 -1221.56 ENERGY: 1152800 6402.1193 12226.0937 5032.4688 252.5635 -113488.8183 1247.0560 1.7801 0.0000 35216.4460 -53110.2909 308.5446 -88326.7369 -52912.6720 308.4247 -12300.4175 -121.0689 456605.9260 1.1917 -0.1626 SMD 1152900 -15.038 -9.54769 -5.86006 0 0 -101.072 PRESSURE: 1152900 -11681.7 -162.068 393.912 -162.068 -11693 60.3494 396.754 53.0328 -13792.1 GPRESSURE: 1152900 694.543 -61.0946 271.383 -36.1549 594.539 25.3878 277.024 -128.269 -1605.75 PRESSAVG: 1152900 553.378 -87.6836 99.4579 -87.6836 715.634 -110.987 108.118 -116.352 -1217.65 GPRESSAVG: 1152900 558.194 -85.0156 96.6829 -85.8896 716.79 -95.059 105.59 -118.425 -1221.25 ENERGY: 1152900 6315.2287 12257.2897 4982.6013 254.1701 -113541.0127 1362.0186 0.9038 0.0000 35316.0293 -53052.7712 309.4171 -88368.8005 -52869.3326 309.6402 -12388.9323 -105.5567 456455.4835 17.1200 17.9125 SMD 1153000 -14.5311 -9.49242 -5.57573 0 0 -200.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1153000 -11731.3 5.93764 436.017 5.93764 -11645.4 177.182 439.174 171.269 -13753.7 GPRESSURE: 1153000 652.584 -1.6449 317.262 61.0803 680.489 151.304 282.418 173.26 -1465.51 PRESSAVG: 1153000 522.051 -67.7082 139.735 -67.7082 697.639 -29.884 144.175 -33.634 -1290.92 GPRESSAVG: 1153000 514.088 -66.7136 136.373 -73.252 696.48 -53.2024 150.874 -38.2631 -1292.89 TIMING: 1153000 CPU: 26320.9, 0.0229238/step Wall: 26320.9, 0.0229238/step, 30.8644 hours remaining, 176.097656 MB of memory 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 6364.5322 12319.3610 4954.1741 223.0648 -113604.5824 1217.1136 0.4831 0.0000 35408.2595 -53117.5942 310.2251 -88525.8537 -52934.3170 309.6669 -12376.7938 -44.1450 456054.1898 -23.7440 -27.4401 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 -14.0258 -9.51779 -5.79957 0 0 -122.779 PRESSURE: 1153100 -11867 31.2543 315.98 31.2543 -11068.6 22.3682 319.578 25.9026 -13384.7 GPRESSURE: 1153100 214.124 43.8236 -123.969 26.3749 964.38 162.562 31.1743 -148.015 -1233.5 PRESSAVG: 1153100 570.637 -4.6367 213.193 -4.6367 677.754 18.8413 215.088 17.3594 -1243.08 GPRESSAVG: 1153100 572.446 -14.7445 210.991 2.43768 673.287 29.1756 219.531 12.16 -1241.07 ENERGY: 1153100 6358.2146 12325.7706 4965.3793 241.3975 -113274.3393 1075.5902 1.0327 0.0000 35235.1894 -53071.7650 308.7088 -88306.9544 -52888.1804 309.3000 -12106.7428 -18.3330 456931.6171 1.7696 1.5551 SMD 1153200 -14.7869 -9.06077 -6.18129 0 -0 9.48145 PRESSURE: 1153200 -12030.4 -212.201 76.9298 -212.201 -11589.3 -94.6728 85.3543 -99.2337 -12798.3 GPRESSURE: 1153200 305.378 -197.6 -171.36 -155.653 376.855 25.252 69.7 -79.6976 -876.793 PRESSAVG: 1153200 545.592 -64.7937 205.749 -64.7937 695.286 -60.0097 210.273 -61.0445 -1252.13 GPRESSAVG: 1153200 544.721 -58.4433 210.119 -68.8613 700.332 -56.0109 208.804 -60.6403 -1255.52 ENERGY: 1153200 6441.8866 12327.6626 4963.6490 256.9473 -113171.1083 1259.6019 1.4893 0.0000 34794.2478 -53125.6238 304.8456 -87919.8716 -52949.8864 308.5343 -12139.3283 -64.8533 457185.7723 -3.7493 -3.4892 SMD 1153300 -14.5143 -8.92227 -6.34235 0 -0 65.0831 PRESSURE: 1153300 -11473.2 249.548 100.99 249.548 -11634.7 -235.471 105.732 -235.327 -12802.9 GPRESSURE: 1153300 726.102 -83.3731 115.967 -48.0786 555.441 -182.442 28.1921 131.749 -759.43 PRESSAVG: 1153300 464.629 -87.2198 243.305 -87.2198 806.529 -141.628 251.22 -143.343 -1289 GPRESSAVG: 1153300 469.965 -96.4281 244.49 -89.1241 810.777 -141.773 249.668 -142.361 -1285.05 ENERGY: 1153300 6464.1841 12306.4936 5033.7314 249.0542 -113722.5555 1434.3159 1.9824 0.0000 35195.4364 -53037.3576 308.3605 -88232.7939 -52858.3108 308.7154 -11970.2654 174.0378 455733.6647 -5.9459 -1.4354 SMD 1153400 -14.1907 -8.71981 -6.17669 0 -0 7.18886 PRESSURE: 1153400 -11627.9 232.531 350.026 232.531 -11770.1 -87.3475 359.679 -72.2844 -13387.2 GPRESSURE: 1153400 485.587 132.344 144.504 24.7867 472.773 88.146 237.677 -27.4873 -1423.6 PRESSAVG: 1153400 605.319 -25.5244 119.329 -25.5244 701.792 -126.385 125.235 -118.956 -1313.5 GPRESSAVG: 1153400 607.62 -31.4401 124.765 -27.2927 701.993 -137.197 121.667 -109.577 -1312.92 ENERGY: 1153400 6395.7872 12211.7572 5043.7846 252.9585 -113353.0796 1181.2926 1.6200 0.0000 35179.3300 -53086.5494 308.2194 -88265.8794 -52905.1883 309.0272 -12261.7122 -155.0790 456428.3684 -2.1300 -1.1028 SMD 1153500 -14.7186 -9.15529 -6.02857 0 0 -44.6168 PRESSURE: 1153500 -12096.9 271.944 414.814 271.944 -11912 32.5092 417.862 40.2154 -13859.2 GPRESSURE: 1153500 277.591 153.381 112.486 98.7181 448.923 132.199 314.37 180.391 -1515.83 PRESSAVG: 1153500 603.46 -100.813 131.951 -100.813 771.462 16.9084 136.93 32.0774 -1320.05 GPRESSAVG: 1153500 603.492 -95.0068 126.8 -91.6874 773.989 21.3086 151.203 25.4492 -1320.4 ENERGY: 1153500 6319.1864 12283.1750 5022.7261 244.2294 -113605.6816 1132.6582 0.5686 0.0000 35462.3051 -53140.8328 310.6987 -88603.1378 -52948.3441 309.6871 -12622.6699 -263.1042 455923.0439 18.2909 19.0269 SMD 1153600 -14.7247 -9.64294 -6.07779 0 0 -27.8636 PRESSURE: 1153600 -11580.1 -268.276 281.804 -268.276 -11756.9 112.606 290.654 116.371 -14038.3 GPRESSURE: 1153600 749.673 -280.937 256.706 -327.408 653.453 93.9137 223.68 173.442 -1438.43 PRESSAVG: 1153600 759.394 -43.2279 226.595 -43.2279 677.618 -28.6631 228.082 -25.4509 -1395.27 GPRESSAVG: 1153600 754.136 -35.7924 229.535 -48.7784 676.86 -26.1817 214.968 -15.331 -1392.88 ENERGY: 1153600 6297.3599 12239.7575 5009.6345 252.9027 -113206.5245 1091.8196 0.5092 0.0000 35130.2308 -53184.3103 307.7892 -88314.5411 -52998.8536 309.0621 -12458.4333 -11.7671 455910.0807 13.9131 12.7067 SMD 1153700 -14.627 -9.48196 -5.97103 0 0 -65.3001 PRESSURE: 1153700 -11937.5 -160.585 133.451 -160.585 -11647.6 -166.841 144.324 -154.042 -13842.9 GPRESSURE: 1153700 363.909 -207.454 105.083 -228.291 299.858 -244.51 104.115 -34.3714 -1827.25 PRESSAVG: 1153700 674.364 -84.8083 178.28 -84.8083 669.924 -48.218 191.906 -40.1203 -1371.86 GPRESSAVG: 1153700 664.271 -78.6855 169.04 -87.7516 659.159 -44.7446 193.706 -49.402 -1378.14 ENERGY: 1153700 6221.2107 12223.1795 5070.4467 254.6330 -113032.8686 850.5701 2.1048 0.0000 35269.0166 -53141.7071 309.0052 -88410.7238 -52952.8619 308.2848 -12475.9876 -387.8267 456428.3402 -9.1906 -18.2378 SMD 1153800 -14.8626 -9.24114 -6.02786 0 0 -45.9051 PRESSURE: 1153800 -11331.4 -11.1928 551.507 -11.1928 -11126.4 -143.306 562.321 -129.756 -12844.7 GPRESSURE: 1153800 641.312 -131.258 330.163 -79.8707 736.806 -224.691 325.43 -150.826 -1354.44 PRESSAVG: 1153800 724.157 -54.2909 187.131 -54.2909 678.424 28.669 195.853 43.7304 -1412.24 GPRESSAVG: 1153800 727.833 -70.3996 198.493 -42.2696 676.696 15.1304 189.712 40.982 -1408.98 ENERGY: 1153800 6248.2263 12246.2648 5083.4128 255.9735 -113521.4270 1211.5759 3.0748 0.0000 35166.8007 -53306.0981 308.1096 -88472.8988 -53119.8378 308.6050 -11767.5096 7.8930 454730.2191 -3.2194 -1.4845 SMD 1153900 -14.5387 -9.02812 -6.28673 0 -0 43.6794 PRESSURE: 1153900 -11259 146.724 311.144 146.724 -10521.8 167.568 317.733 189.838 -12778.2 GPRESSURE: 1153900 872.714 55.3947 129.592 -110.193 1151.49 129.319 259.104 158.675 -666.531 PRESSAVG: 1153900 620.031 -89.5321 73.8062 -89.5321 685.856 -11.0502 82.4673 5.67601 -1297.18 GPRESSAVG: 1153900 629.647 -85.7761 77.0018 -94.9213 699.999 -9.1264 93.3462 1.84464 -1288.95 ENERGY: 1153900 6329.2624 12201.8581 4987.9373 242.8995 -113507.3686 1248.5700 3.2495 0.0000 35290.1709 -53203.4208 309.1905 -88493.5918 -53020.3862 308.4181 -11519.6408 452.5577 454584.4822 2.9007 13.5653 SMD 1154000 -14.1693 -8.79949 -5.74319 0 0 -145.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1154000 -11692.3 -54.4699 -177.354 -54.4699 -11408.6 318.729 -172.987 335.59 -13638.2 GPRESSURE: 1154000 320.102 50.3927 -196.256 45.6059 511.597 106.826 -61.09 289.988 -1559.74 PRESSAVG: 1154000 600.37 -0.863823 103.738 -0.863823 713.082 90.5003 110.499 107.629 -1380.5 GPRESSAVG: 1154000 597.464 3.09868 91.2218 -5.88571 712.097 93.2511 109.147 117.636 -1383.83 TIMING: 1154000 CPU: 26343.8, 0.0229316/step Wall: 26343.8, 0.0229316/step, 30.8685 hours remaining, 176.097656 MB of memory 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 6311.4926 12053.4079 5055.4181 244.6715 -113049.1450 1000.5779 1.7220 0.0000 35268.5950 -53113.2601 309.0015 -88381.8550 -52926.7549 308.3289 -12246.3611 -242.6791 456080.8907 -22.3481 -24.7573 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 -14.814 -9.17 -5.42839 0 0 -255.199 PRESSURE: 1154100 -11269.2 137.905 74.9355 137.905 -11092 171.945 84.0085 174.384 -12798.4 GPRESSURE: 1154100 950.49 -42.8682 142.857 -146.29 1207.66 143.444 49.6087 63.3671 -418.132 PRESSAVG: 1154100 555.609 14.5666 137.843 14.5666 762.456 48.2498 146.52 59.6346 -1310.3 GPRESSAVG: 1154100 558.512 12.4022 144.02 14.9137 762.04 58.7278 142.407 46.8507 -1308.32 ENERGY: 1154100 6377.0466 12294.5530 5038.4064 243.2221 -113499.7970 1360.7944 1.5598 0.0000 35149.6108 -53034.6038 307.9590 -88184.2146 -52857.2393 308.9212 -11719.8408 580.0051 454884.8608 2.5869 4.0780 SMD 1154200 -14.7671 -9.97033 -5.99893 0 0 -57.3438 PRESSURE: 1154200 -12049.8 203.417 606.923 203.417 -11618.6 288.263 618.439 289.879 -13705.7 GPRESSURE: 1154200 300.833 104.257 301.295 19.0801 706.567 76.6967 291.539 220.878 -1681.26 PRESSAVG: 1154200 553.878 -28.1992 75.166 -28.1992 787.772 27.9248 89.3121 28.2377 -1314.06 GPRESSAVG: 1154200 558.348 -25.6456 84.0448 -35.9125 783.355 15.7472 80.4615 29.9158 -1309.97 ENERGY: 1154200 6443.2292 12356.9761 4982.8629 231.9083 -113284.6770 1016.1098 1.6560 0.0000 35294.7310 -52957.2036 309.2305 -88251.9346 -52776.9034 309.2257 -12458.0219 -224.6214 456073.6882 9.1976 10.5787 SMD 1154300 -14.8876 -9.99276 -6.37365 0 -0 72.4848 PRESSURE: 1154300 -12069.1 106.214 -155.312 106.214 -11720.7 222.136 -142.688 226.505 -13496.3 GPRESSURE: 1154300 712.476 -181.979 -421.542 -83.9926 800.072 267.123 -100.165 99.361 -1130.02 PRESSAVG: 1154300 555.451 -12.838 102.673 -12.838 667.56 95.7018 113.899 94.938 -1239.3 GPRESSAVG: 1154300 556.836 -16.6961 89.9379 -9.39188 673.455 94.0484 127.852 97.033 -1249.29 ENERGY: 1154300 6382.6024 12182.0767 5027.2434 253.4007 -113322.2176 1246.5732 1.8104 0.0000 35216.1931 -53012.3177 308.5424 -88228.5108 -52831.0735 309.1906 -12428.7190 127.5101 456568.9682 -5.4305 -6.3341 SMD 1154400 -14.2942 -9.37244 -6.01754 0 0 -51.5757 PRESSURE: 1154400 -12110.4 -26.4235 202.825 -26.4235 -11257.2 407.458 220.735 419.997 -12808.8 GPRESSURE: 1154400 687.943 -43.7877 105.125 -233.281 1098.45 127.775 160.857 165.123 -706.76 PRESSAVG: 1154400 518.077 -84.5466 92.6535 -84.5466 802.995 30.211 107.61 40.3219 -1268.6 GPRESSAVG: 1154400 514.352 -82.33 96.9022 -70.1273 788.496 37.1683 98.0012 40.6056 -1270.68 ENERGY: 1154400 6345.1143 12243.4488 4953.2015 245.5865 -113416.6123 1369.5834 2.4566 0.0000 35224.9778 -53032.2435 308.6193 -88257.2213 -52847.8902 308.6382 -12058.7814 359.8785 456731.5397 17.4902 10.7227 SMD 1154500 -14.1518 -8.69921 -6.00935 0 0 -54.7668 PRESSURE: 1154500 -11558.4 76.3913 227.828 76.3914 -11476.1 -3.75904 240.597 -4.37049 -13656.7 GPRESSURE: 1154500 646.058 -14.0833 39.8534 81.7298 469.768 -14.5766 134.818 -21.3049 -1703.75 PRESSAVG: 1154500 486.66 8.32865 62.4012 8.32865 772.577 73.2722 77.8569 82.8929 -1333.78 GPRESSAVG: 1154500 480.835 14.0681 60.8774 1.95327 772.544 71.8424 85.2303 89.9422 -1334.77 ENERGY: 1154500 6401.5136 12188.0138 5011.7852 265.2248 -113114.3577 1081.9022 1.2144 0.0000 35098.3226 -53066.3812 307.5097 -88164.7038 -52888.6965 309.0240 -12230.4136 -195.9750 456519.4466 -24.8484 -27.1301 SMD 1154600 -14.4938 -8.82543 -6.33549 0 -0 58.1859 PRESSURE: 1154600 -11102.5 88 323.44 88 -10982.3 143.284 337.885 140.187 -13408.5 GPRESSURE: 1154600 996.633 4.93458 341.905 -39.0809 1106.07 137.665 211.957 -23.362 -1273.81 PRESSAVG: 1154600 553.551 -39.1328 123.558 -39.1328 771.091 45.3565 138.553 41.7434 -1290.1 GPRESSAVG: 1154600 556.523 -28.308 121.262 -45.5104 777.892 44.172 139.258 38.1406 -1284.23 ENERGY: 1154600 6297.0288 12207.1001 5047.5323 254.6132 -113131.4524 1063.6036 1.7170 0.0000 35218.6561 -53041.2013 308.5640 -88259.8574 -52850.8437 308.6002 -11831.0987 276.2970 456144.5235 11.5138 16.7267 SMD 1154700 -14.6467 -9.15894 -5.91108 0 0 -89.6013 PRESSURE: 1154700 -11456.9 -132.237 248.707 -132.237 -11418.6 386.931 259.187 377.763 -13023.6 GPRESSURE: 1154700 718.948 -195.64 157.522 -128.684 705.912 31.093 152.004 223.681 -1135.06 PRESSAVG: 1154700 634.744 81.5031 19.2386 81.5031 694.897 5.73635 29.7168 0.0179836 -1279.57 GPRESSAVG: 1154700 642.417 62.8153 17.1275 91.8444 697.66 5.23794 23.723 0.573758 -1288.01 ENERGY: 1154700 6320.1917 12259.3949 5033.6434 229.7522 -113472.9773 1297.4371 1.5710 0.0000 35244.0603 -53086.9267 308.7865 -88330.9870 -52903.3149 308.7135 -11966.3642 96.5999 455815.6922 16.6895 17.3541 SMD 1154800 -14.4959 -9.11291 -5.53563 0 0 -220.378 PRESSURE: 1154800 -11872.5 -184.081 44.3645 -184.081 -12047.1 36.675 57.4765 27.1372 -13507.3 GPRESSURE: 1154800 459.478 -176.432 135.153 -95.7098 184.363 -65.2629 -77.8108 -101.874 -1526.8 PRESSAVG: 1154800 598.615 -70.794 107.675 -70.794 783.494 27.5175 120.502 19.6759 -1365.7 GPRESSAVG: 1154800 600.504 -56.8986 99.1791 -71.0291 779.221 26.6001 125.723 18.651 -1362.89 ENERGY: 1154800 6437.7688 12088.9973 5037.1335 249.7576 -113491.2917 1187.9313 2.7113 0.0000 35377.6227 -53109.3693 309.9567 -88486.9920 -52925.6327 309.0450 -12475.6423 -294.3203 455713.3570 5.4687 5.6107 SMD 1154900 -14.7322 -8.98009 -5.75497 0 0 -144.525 PRESSURE: 1154900 -11740.8 -255.915 114.528 -255.915 -11739.5 -120.343 129.399 -125.054 -13628.7 GPRESSURE: 1154900 576.317 -129.865 -6.37103 -123.798 556.728 -112.117 -25.524 -159.594 -1472.64 PRESSAVG: 1154900 635.934 -21.75 51.4942 -21.75 608.44 -43.4412 65.1777 -49.8785 -1248.81 GPRESSAVG: 1154900 632.081 -29.7982 68.3279 -17.6083 615.065 -40.0937 62.7587 -40.358 -1244.57 ENERGY: 1154900 6318.3584 12228.9493 5029.0842 251.5668 -113141.8201 904.7753 3.3156 0.0000 35223.7734 -53181.9973 308.6088 -88405.7706 -52991.5503 308.4724 -12369.6405 -113.1969 455653.2415 -1.4778 0.8583 SMD 1155000 -14.0575 -9.29446 -6.08535 0 0 -30.1018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1155000 -11850.3 249.181 53.8669 249.181 -11275.8 -107.968 66.4852 -121.693 -13412.5 GPRESSURE: 1155000 691.492 74.4851 65.0018 184.191 718.728 34.0566 -28.0687 -123.597 -1181.67 PRESSAVG: 1155000 578.848 -49.8134 48.5616 -49.8134 754.36 -90.7452 60.8625 -99.5698 -1292.29 GPRESSAVG: 1155000 575.15 -54.575 39.8462 -47.3775 745.445 -100.07 52.4318 -106.305 -1291.35 TIMING: 1155000 CPU: 26366.7, 0.0228876/step Wall: 26366.7, 0.0228876/step, 30.8029 hours remaining, 176.097656 MB of memory 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 6441.8373 12295.4182 5008.8145 239.4857 -113436.4454 1123.9895 3.5144 0.0000 35188.3351 -53135.0508 308.2983 -88323.3859 -52953.8252 308.3840 -12179.5089 76.1843 454746.5345 13.6381 9.7492 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 -13.7905 -9.12641 -6.27539 0 -0 35.5708 PRESSURE: 1155100 -11347.6 426.04 -107.407 426.04 -11311.8 -388.631 -95.3248 -396.815 -13551.9 GPRESSURE: 1155100 957.433 76.2842 -193.452 186.802 732.828 -312.257 -232.539 -174.105 -1332.31 PRESSAVG: 1155100 660.519 -49.3593 48.8448 -49.3593 703.149 -95.0947 62.7618 -106.758 -1346.54 GPRESSAVG: 1155100 655.909 -45.0376 57.7135 -58.7691 707.03 -79.4133 66.1253 -104.255 -1349.75 ENERGY: 1155100 6403.2268 12239.1146 5044.5607 251.7811 -113415.4487 1089.2836 2.8751 0.0000 35244.0542 -53140.5528 308.7865 -88384.6069 -52956.2959 308.9125 -12070.4154 119.3182 454995.1500 5.7082 4.3947 SMD 1155200 -13.8473 -9.052 -6.44346 0 -0 93.6091 PRESSURE: 1155200 -11994.9 174.276 95.6633 174.276 -11557.6 -460.538 102.218 -462.212 -13399.9 GPRESSURE: 1155200 371.125 125.872 -59.3244 -6.934 528.749 -284.658 20.3888 -409.389 -1396.87 PRESSAVG: 1155200 531.871 -81.564 40.5227 -81.564 727.803 -104.585 49.7143 -111.325 -1213.68 GPRESSAVG: 1155200 543.439 -87.2162 44.4285 -80.9248 724.522 -109.313 54.2443 -118.557 -1216.37 ENERGY: 1155200 6385.3514 12320.1469 5016.9471 238.0253 -113287.7671 896.8825 2.2092 0.0000 35279.5554 -53148.6493 309.0975 -88428.2046 -52959.0670 309.5430 -12317.4460 -165.6640 455286.5377 15.3315 17.1965 SMD 1155300 -14.3643 -9.31886 -5.7642 0 0 -142.71 PRESSURE: 1155300 -11756.8 -267.275 177.013 -267.275 -11892.6 -177.688 192.681 -171.517 -13856.1 GPRESSURE: 1155300 716.795 -144.724 309.173 -123.137 389.009 -37.301 167.171 76.7828 -1586.68 PRESSAVG: 1155300 614.124 -4.80237 -13.7653 -4.80237 772.646 -127.304 -3.59009 -130.393 -1321.6 GPRESSAVG: 1155300 611.762 18.3584 -16.3843 -7.03935 778.994 -121.331 -12.3215 -136.773 -1317.72 ENERGY: 1155300 6333.9570 12249.4429 5050.6570 246.2957 -113199.9999 935.4278 2.4416 0.0000 35070.4209 -53311.3570 307.2652 -88381.7778 -53125.5681 309.1852 -12501.7972 -160.2928 455385.1479 21.7228 24.3459 SMD 1155400 -14.8091 -9.57187 -5.18713 0 0 -343.529 PRESSURE: 1155400 -11906.7 -165.136 103.483 -165.136 -11379.8 5.56611 117.586 9.7419 -12997.8 GPRESSURE: 1155400 801.904 -253.813 111.793 -11.9587 845.645 52.2578 105.452 -9.79341 -945.039 PRESSAVG: 1155400 496.29 -53.1211 39.9112 -53.1211 696.941 -34.948 52.8054 -27.4794 -1222.09 GPRESSAVG: 1155400 499.473 -65.0363 35.9118 -51.63 694.35 -44.0681 52.9186 -18.7469 -1227.56 ENERGY: 1155400 6335.7910 12310.0693 5029.8408 252.0694 -113684.0755 1300.0382 2.0816 0.0000 35124.0700 -53330.1152 307.7353 -88454.1852 -53139.9301 308.3483 -12094.7675 234.1700 454567.2623 -9.6181 -11.2443 SMD 1155500 -14.7572 -9.47522 -5.30439 0 0 -303.14 PRESSURE: 1155500 -11545.8 67.5255 -359.8 67.5255 -11463.2 364.966 -337.3 363.332 -13365.8 GPRESSURE: 1155500 862.466 -53.6493 116.808 -24.5999 901.914 199.423 -88.4359 137.518 -1311.95 PRESSAVG: 1155500 647.179 -96.4307 52.2185 -96.4307 696.685 25.9049 71.6406 26.3095 -1323.79 GPRESSAVG: 1155500 643.61 -99.2288 41.921 -99.8782 703.77 25.8434 88.6659 26.8295 -1323.97 ENERGY: 1155500 6426.1292 12170.8037 4982.5154 233.1543 -113432.9401 1140.7248 2.1299 0.0000 35165.9559 -53311.5267 308.1022 -88477.4827 -53129.7261 308.2376 -12124.9185 150.8111 454533.1426 6.6924 7.8035 SMD 1155600 -14.6091 -9.2148 -5.86251 0 0 -109.599 PRESSURE: 1155600 -11547.2 -197.621 351.088 -197.621 -11543.4 354.568 372.175 361.022 -13722.9 GPRESSURE: 1155600 636.857 -64.0842 556.215 -30.7284 943.732 34.5868 336.908 67.909 -1573.69 PRESSAVG: 1155600 647.343 -58.8047 124.913 -58.8047 758.613 79.0527 146.418 81.1913 -1373.7 GPRESSAVG: 1155600 643.547 -67.0754 134.927 -53.6208 746.856 71.2977 132.274 89.5353 -1360.23 ENERGY: 1155600 6273.9484 12430.6400 5006.2051 260.9530 -113475.5351 1079.4744 3.5667 0.0000 35245.6985 -53175.0491 308.8009 -88420.7476 -52993.5272 309.2919 -12271.1557 2.3001 453770.1864 10.7537 10.0577 SMD 1155700 -14.9386 -8.70156 -6.09305 0 0 -29.8599 PRESSURE: 1155700 -11533.9 45.2378 -40.2222 45.2378 -11744 190.241 -21.3726 188.394 -13767.7 GPRESSURE: 1155700 667.522 -24.3813 -0.862145 31.0029 703.265 83.9235 -58.8314 64.7627 -1441.11 PRESSAVG: 1155700 672.396 -118.604 44.7915 -118.604 748.28 -18.8818 63.9798 -15.0779 -1403.79 GPRESSAVG: 1155700 668.224 -113.049 35.9693 -118.933 749.703 -5.99933 69.223 -26.6561 -1406.18 ENERGY: 1155700 6403.3042 12240.4384 5059.3891 256.2253 -113301.9681 936.3294 3.8455 0.0000 35170.1705 -53232.2657 308.1392 -88402.4362 -53042.0411 309.7400 -12348.5247 -23.4415 453682.1554 5.6287 3.9162 SMD 1155800 -14.1464 -8.4655 -6.25268 0 -0 25.2478 PRESSURE: 1155800 -10990 -39.0547 19.1597 -39.0547 -11660.7 178.17 38.7867 167.688 -13581.8 GPRESSURE: 1155800 834.18 -19.0964 -151.729 -15.2066 548.571 90.9949 82.0431 87.8532 -1594.16 PRESSAVG: 1155800 726.086 -75.1901 8.14489 -75.1901 715.915 121.617 23.6879 112.875 -1364.24 GPRESSAVG: 1155800 720.031 -67.7005 14.7002 -78.7766 724.108 122.515 27.2861 123.437 -1367.91 ENERGY: 1155800 6447.2289 12210.9908 5045.6234 258.8400 -113295.7663 981.8100 2.3853 0.0000 35060.5299 -53288.3581 307.1786 -88348.8880 -53110.4202 309.1651 -12077.5105 -70.4705 453690.6947 25.9201 25.4106 SMD 1155900 -14.1052 -8.71341 -6.18318 0 -0 0.757458 PRESSURE: 1155900 -11163.4 -382.667 -63.1893 -382.667 -11244.4 531.268 -42.4572 517.028 -13145.1 GPRESSURE: 1155900 859.001 -198.152 13.1068 -262.619 1211.38 528.55 151.13 327.923 -1086.43 PRESSAVG: 1155900 560.621 -90.5366 -17.0981 -90.5366 724.389 125.297 0.477577 112.949 -1314.92 GPRESSAVG: 1155900 579.388 -102.869 -11.3027 -82.8019 726.36 116.897 -10.1661 112.219 -1324.75 ENERGY: 1155900 6364.7404 12241.8173 5072.6895 240.2216 -113525.0753 1152.0187 2.2607 0.0000 35308.5608 -53142.7662 309.3517 -88451.3270 -52956.1816 309.6499 -11850.9377 327.9827 453924.0475 -9.9690 -6.3333 SMD 1156000 -13.8793 -8.81842 -5.75118 0 0 -149.665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1156000 -11977.3 -183.291 -216.568 -183.291 -11826.9 250.682 -194.311 238.747 -13674.9 GPRESSURE: 1156000 19.7114 -96.222 -78.3005 78.7258 374.526 -58.1666 66.4363 29.9662 -1691.41 PRESSAVG: 1156000 652.102 -72.6719 5.87035 -72.6719 749.485 30.3866 26.1949 18.3499 -1369.59 GPRESSAVG: 1156000 646.564 -70.1224 0.985336 -76.2704 743.729 28.1088 24.6748 8.51874 -1354.24 TIMING: 1156000 CPU: 26389.5, 0.0228245/step Wall: 26389.5, 0.0228245/step, 30.7117 hours remaining, 176.097656 MB of memory 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 6284.3499 12319.0131 5009.7869 248.5106 -113150.8482 759.6152 1.9646 0.0000 35310.3840 -53217.2240 309.3676 -88527.6080 -53026.7436 309.6412 -12493.0433 -432.3905 454191.2034 10.6660 12.0190 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 -14.0093 -8.62287 -5.60737 0 0 -199.971 PRESSURE: 1156100 -11891.2 68.8267 -303.403 68.8267 -11376.2 400.244 -280.455 387.297 -14147.4 GPRESSURE: 1156100 340.845 59.4906 -235.991 -22.7244 630.944 40.9042 42.2547 281.4 -1736.08 PRESSAVG: 1156100 621.743 -6.42432 -39.632 -6.42432 729.073 54.92 -16.9108 41.3766 -1349.73 GPRESSAVG: 1156100 615.103 2.38702 -39.5406 1.60245 732.39 62.8979 -10.1788 41.7682 -1346.3 ENERGY: 1156100 6382.7925 12378.8250 5037.6958 250.9915 -113362.8754 1022.5395 2.2528 0.0000 35058.7940 -53228.9845 307.1633 -88287.7784 -53046.4283 309.1710 -12471.5976 -254.7637 453898.5725 0.3613 0.3979 SMD 1156200 -13.889 -8.75252 -6.01337 0 0 -59.277 PRESSURE: 1156200 -11921.2 226.428 -19.3283 226.428 -11300.5 344.89 9.34468 339.287 -13700 GPRESSURE: 1156200 695.467 104.704 102.027 -2.34294 960.14 180.861 30.012 102.445 -1354.34 PRESSAVG: 1156200 628.314 71.5718 42.1572 71.5718 856.184 66.3345 67.436 56.9654 -1491.55 GPRESSAVG: 1156200 630.332 75.0667 32.7988 54.851 855.779 60.2286 76.4766 66.5731 -1493.37 ENERGY: 1156200 6340.8467 12291.5500 5030.1952 237.2160 -113504.0863 1206.1582 3.2098 0.0000 35220.3216 -53174.5887 308.5786 -88394.9104 -52987.5288 308.2716 -12307.2445 100.4220 453972.5352 -2.3508 -2.4192 LDB: ============= START OF LOAD BALANCING ============== 26402.7 LDB: ============== END OF LOAD BALANCING =============== 26402.7 SMD 1156300 -14.1192 -8.72526 -6.02192 0 0 -56.6532 PRESSURE: 1156300 -11952.1 113.65 54.8154 113.65 -11389.5 107.588 81.509 90.257 -13475.5 GPRESSURE: 1156300 460.767 101.034 129.655 57.4288 948.575 152.559 230.033 47.1251 -1026.25 PRESSAVG: 1156300 532.546 62.3998 133.941 62.3998 807.971 62.4551 161.435 52.7061 -1393.25 GPRESSAVG: 1156300 539.721 43.9912 139.645 73.288 808.679 71.6091 150.389 47.7948 -1399.98 ENERGY: 1156300 6360.3880 12323.8200 5014.6820 260.5696 -113528.0421 1198.6114 3.5554 0.0000 35170.2110 -53196.2048 308.1395 -88366.4158 -53012.1985 309.7345 -12272.3652 127.6965 454861.4043 -17.5777 -17.1950 LDB: ============= START OF LOAD BALANCING ============== 26405 LDB: TIME 26405 LOAD: AVG 1.55731 MAX 1.60949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2749 LDB: TIME 26405 LOAD: AVG 1.55731 MAX 1.60949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2749 LDB: ============== END OF LOAD BALANCING =============== 26405 SMD 1156400 -14.2893 -8.43416 -6.13809 0 0 -16.6448 PRESSURE: 1156400 -11639.9 266.208 -197.833 266.208 -11111.4 244.582 -168.622 221.233 -13497.7 GPRESSURE: 1156400 816.894 -142.641 -57.7288 35.3941 1204.71 292.575 23.26 4.23764 -986.135 PRESSAVG: 1156400 555.101 100.606 152.241 100.606 789.692 131.742 181.304 110.379 -1384.25 GPRESSAVG: 1156400 542.01 100.166 156.278 88.0704 789.296 136.286 178.696 106.043 -1380.62 ENERGY: 1156400 6306.2754 12260.7509 5047.5451 249.1333 -114078.5019 1681.8118 4.2993 0.0000 35284.0122 -53244.6738 309.1366 -88528.6860 -53059.6351 309.3640 -12083.0086 345.1561 453438.3622 -13.1516 -16.4375 SMD 1156500 -14.3221 -8.00411 -5.95825 0 0 -79.4657 PRESSURE: 1156500 -11795.9 6.85116 37.9831 6.85116 -11893.3 115.529 69.1478 95.1966 -13634.8 GPRESSURE: 1156500 431.353 -145.66 270.573 -120.75 399.827 7.01296 34.2585 -17.2928 -1426.2 PRESSAVG: 1156500 588.236 31.7858 174.179 31.7858 801.888 -17.6775 206.219 -37.9336 -1405.5 GPRESSAVG: 1156500 592.429 39.0534 172.493 38.2714 798.238 -23.0543 208.972 -36.9809 -1413.98 ENERGY: 1156500 6244.2525 12355.2475 5041.1020 253.4984 -113437.2423 1300.8707 5.2172 0.0000 35068.7114 -53168.3426 307.2502 -88237.0540 -52980.6582 309.1728 -12441.3292 -198.3416 455351.2593 -5.1269 -7.7724 SMD 1156600 -14.7916 -8.52747 -6.58849 0 -0 139.128 PRESSURE: 1156600 -11048 177.506 33.5803 177.506 -11246.6 -173.673 67.1337 -183.224 -13663.8 GPRESSURE: 1156600 968.473 75.0928 93.4297 11.8192 1021.07 83.7749 122.545 -169.392 -1308.23 PRESSAVG: 1156600 743.657 -22.7374 13.3502 -22.7374 706.138 69.5814 49.1366 54.5695 -1376.87 GPRESSAVG: 1156600 750.08 -22.593 10.2811 -21.1265 699.773 70.3133 44.185 58.5611 -1374.06 ENERGY: 1156600 6330.4803 12336.7887 4987.5013 221.1409 -113514.1692 1295.0092 6.0152 0.0000 35161.4168 -53175.8169 308.0625 -88337.2336 -52993.9366 309.2872 -11986.1380 227.1049 455376.2243 24.3091 25.2628 SMD 1156700 -14.5937 -8.77218 -6.4515 0 -0 91.1898 PRESSURE: 1156700 -11221.2 -201.992 376.368 -201.992 -11511 -529.569 400.455 -543.697 -13456.9 GPRESSURE: 1156700 782.866 -10.8999 376.749 -57.8784 1065.35 -310.074 395.391 -297.982 -1295.79 PRESSAVG: 1156700 713.056 -45.4059 165.134 -45.4059 582.935 -47.6211 193.475 -57.4946 -1418.37 GPRESSAVG: 1156700 700.9 -53.7283 166.655 -36.296 606.048 -54.4841 199.022 -54.2527 -1411.35 ENERGY: 1156700 6346.6890 12344.5039 5081.1830 253.6196 -113901.9385 1549.1905 3.8592 0.0000 35262.6629 -53060.2304 308.9495 -88322.8933 -52882.3610 309.4982 -12063.0566 184.1420 454483.7343 -40.7920 -34.8013 SMD 1156800 -14.1326 -8.74749 -6.13347 0 0 -19.6399 PRESSURE: 1156800 -11354.9 -292.217 290 -292.217 -11845 171.718 318.003 155.087 -14181.4 GPRESSURE: 1156800 740.875 -149.819 14.8177 -238.979 656.157 100.628 202.357 -64.718 -1672.32 PRESSAVG: 1156800 763.789 -41.8461 100.166 -41.8461 652.143 -5.32622 127.842 -22.2435 -1397.68 GPRESSAVG: 1156800 763.394 -28.75 104.309 -41.676 638.821 -9.14919 130.107 -31.5997 -1397.09 ENERGY: 1156800 6307.6185 12279.9842 5004.4903 268.4329 -113565.9907 1229.8593 3.8412 0.0000 35504.6696 -52967.0947 311.0698 -88471.7643 -52783.2860 310.7300 -12460.4377 -91.7628 455344.1621 6.0826 1.7086 SMD 1156900 -14.1815 -8.82751 -6.58266 0 -0 136.062 PRESSURE: 1156900 -11329.4 -326.248 -73.1366 -326.248 -11428.2 -256.822 -46.6109 -269.789 -13637.9 GPRESSURE: 1156900 995.633 -242.166 29.9022 -325.931 868.753 -216.757 -45.1713 -231.61 -1336.14 PRESSAVG: 1156900 722.888 -16.1529 102.092 -16.1529 507.83 -29.7905 129.781 -42.6935 -1264.98 GPRESSAVG: 1156900 732.995 -14.5289 98.7546 -24.1999 498.655 -25.6774 131.941 -36.6781 -1268.4 ENERGY: 1156900 6375.5949 12167.2806 5040.3028 252.9134 -113283.8426 1207.9352 3.7770 0.0000 35121.6658 -53114.3729 307.7142 -88236.0387 -52931.9649 309.2803 -12131.8136 176.0818 456164.5690 -11.4191 -12.2510 SMD 1157000 -14.4831 -8.51393 -6.41582 0 -0 77.7549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1157000 -11052.8 -0.517493 -32.892 -0.517493 -10892.4 -29.6918 -8.60439 -25.562 -12896 GPRESSURE: 1157000 1030.38 -82.9266 -5.68533 17.345 1474.62 -95.6824 -102.279 31.9486 -646.076 PRESSAVG: 1157000 709.857 -72.5571 108.382 -72.5571 673.624 -76.7779 132.387 -83.0938 -1413.54 GPRESSAVG: 1157000 713.031 -90.2901 118.286 -69.3444 682.887 -76.7779 125.709 -88.5037 -1415.34 TIMING: 1157000 CPU: 26412.3, 0.0227957/step Wall: 26412.3, 0.0227957/step, 30.6666 hours remaining, 176.097656 MB of memory 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 6269.9538 12219.3349 5010.9035 240.1511 -113630.6744 1516.8115 4.5121 0.0000 35305.6937 -53063.3138 309.3265 -88369.0075 -52878.2218 308.9051 -11613.7628 619.6413 454862.5751 -10.0184 -6.4750 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 -13.8255 -8.55109 -5.96662 0 0 -78.6433 PRESSURE: 1157100 -11628.5 2.24669 -77.9642 2.24669 -11799.7 -125.001 -50.3065 -116.192 -13490.6 GPRESSURE: 1157100 672.495 -80.5003 -17.1942 -226.965 697.231 -323.985 -49.1391 -389.544 -1161.44 PRESSAVG: 1157100 622.332 -62.4147 -54.6014 -62.4147 744.215 -178.68 -27.6239 -168.414 -1350.8 GPRESSAVG: 1157100 614.564 -54.8608 -56.6457 -57.1511 736.307 -181.239 -21.7019 -157.68 -1348.06 ENERGY: 1157100 6391.0988 12226.0831 5033.2262 230.0484 -113418.0052 1231.5954 7.3927 0.0000 35207.1734 -53091.3871 308.4634 -88298.5606 -52904.3689 309.4322 -12306.2381 69.4292 455610.9623 5.2502 0.9365 SMD 1157200 -13.9575 -8.76748 -5.8978 0 0 -102.897 PRESSURE: 1157200 -12372.9 206.591 334.062 206.591 -12128.3 101.108 354.695 103.399 -13861.8 GPRESSURE: 1157200 4.1428 -89.5231 319.448 121.897 444.723 130.328 209.751 -186.812 -1990.17 PRESSAVG: 1157200 679.381 -16.8448 53.5629 -16.8448 730.22 10.3528 77.4092 20.3569 -1361.09 GPRESSAVG: 1157200 675.553 -4.25216 46.6453 -18.2772 736.221 17.1013 76.63 12.5565 -1363.7 ENERGY: 1157200 6402.3531 12355.6676 4989.0476 255.0497 -113472.6745 1046.2823 4.1733 0.0000 35288.7821 -53131.3189 309.1784 -88420.1009 -52944.4483 309.1739 -12787.6479 -513.7673 456093.6860 16.1691 16.0257 SMD 1157300 -14.1172 -8.72619 -6.23442 0 -0 13.6943 PRESSURE: 1157300 -11572.8 285.748 -149.906 285.748 -11389.3 -19.6946 -127.987 -19.5489 -13345.7 GPRESSURE: 1157300 540.644 234.999 125.574 239.747 869.862 35.4187 119.09 -121.891 -1565.67 PRESSAVG: 1157300 659.329 -43.1553 52.5018 -43.1553 768.107 7.8362 72.604 6.84339 -1381.21 GPRESSAVG: 1157300 657.548 -52.3809 52.5196 -42.3585 768.248 16.2278 70.7583 -5.72579 -1385.65 ENERGY: 1157300 6244.4395 12244.5433 4997.8594 248.6279 -113206.0958 1113.0085 3.0873 0.0000 35282.4142 -53072.1157 309.1226 -88354.5299 -52886.8199 310.0677 -12102.5846 -51.7221 455697.9384 15.4104 13.3826 SMD 1157400 -14.1402 -8.58717 -6.39602 0 -0 69.4876 PRESSURE: 1157400 -11813.1 -177.044 -53.1373 -177.044 -11130 -178.285 -30.2075 -174.222 -13377.3 GPRESSURE: 1157400 468.641 71.7869 255.383 -146.903 1001.14 -80.5406 184.445 -73.8094 -1293.18 PRESSAVG: 1157400 582.174 15.254 10.4139 15.254 808.889 -86.9336 33.1173 -85.2294 -1413.57 GPRESSAVG: 1157400 588.92 20.6994 15.3932 19.5673 804.444 -91.819 38.8857 -67.4473 -1410.15 ENERGY: 1157400 6335.8681 12299.9593 4986.7126 248.0778 -113561.8196 1201.4091 3.5347 0.0000 35403.6997 -53082.5583 310.1852 -88486.2581 -52903.6914 309.8978 -12106.7789 58.8659 455350.9514 -7.5014 -5.5942 SMD 1157500 -14.2279 -8.89496 -5.82044 0 0 -130.817 PRESSURE: 1157500 -11514.9 -294.691 -86.6489 -294.691 -11544.9 260.753 -65.1223 269.828 -13350.4 GPRESSURE: 1157500 820.654 -102.561 10.206 -92.79 780.115 -4.6801 96.8143 48.7406 -1196.77 PRESSAVG: 1157500 533.279 -162.009 80.0646 -162.009 724.964 -62.998 98.7109 -54.8338 -1374.35 GPRESSAVG: 1157500 535.714 -164.075 68.8501 -166.79 724.123 -64.0127 89.0945 -70.0956 -1370.28 ENERGY: 1157500 6386.4689 12131.5216 5042.7937 251.7091 -113185.9248 1041.8706 3.0051 0.0000 35310.5641 -53017.9917 309.3692 -88328.5559 -52835.7096 309.1586 -12136.7428 134.6673 455357.1904 -38.7026 -36.8144 SMD 1157600 -14.0867 -9.23082 -5.95278 0 0 -85.189 PRESSURE: 1157600 -11269.8 -503.241 -55.6302 -503.241 -11834.6 131.333 -39.5419 141.327 -13648 GPRESSURE: 1157600 741.117 -416.024 -187.793 -306.635 578.38 -70.8448 271.762 12.1963 -1610.61 PRESSAVG: 1157600 593.935 -195.44 76.3255 -195.44 778.642 119.241 95.2425 126.596 -1391.49 GPRESSAVG: 1157600 586.086 -195.729 76.9449 -202.639 788.603 119.01 94.2532 131.909 -1401.02 ENERGY: 1157600 6344.1899 12280.2444 4947.3896 227.8452 -113639.7197 1443.1710 3.1900 0.0000 35323.8651 -53069.8245 309.4857 -88393.6896 -52882.3491 308.9678 -12250.8229 -97.0366 455394.4790 -6.3037 -8.7769 SMD 1157700 -14.3523 -8.79016 -6.31378 0 -0 39.8754 PRESSURE: 1157700 -12429 -480.366 414.053 -480.366 -12284.4 124.511 426.094 132.193 -13543.8 GPRESSURE: 1157700 31.3085 -253.976 337.932 -383.734 83.4794 -46.6873 367.917 52.9105 -1441.87 PRESSAVG: 1157700 665.05 -140.57 82.9455 -140.57 702.471 69.2122 97.2355 78.3795 -1314.96 GPRESSAVG: 1157700 674.666 -143.812 91.4167 -130.159 698.188 58.7998 103.189 84.8942 -1307.68 ENERGY: 1157700 6385.3363 12231.2311 4987.0656 220.0745 -113498.7030 1210.5241 2.5168 0.0000 35464.4016 -52997.5530 310.7170 -88461.9546 -52806.7895 309.4311 -12752.3824 -442.3608 456814.5089 17.5211 21.7234 SMD 1157800 -14.1744 -8.72148 -5.91877 0 0 -97.6976 PRESSURE: 1157800 -11838.8 168.328 99.7776 168.328 -11845.5 219.365 113.069 229.602 -13307.7 GPRESSURE: 1157800 706.201 70.8799 159.157 22.6157 494.675 -105.113 9.46348 59.0191 -1260.41 PRESSAVG: 1157800 677.43 -67.9886 117.948 -67.9886 615.191 165.519 128.549 170.136 -1309.41 GPRESSAVG: 1157800 672.908 -77.889 108.435 -67.4086 613.261 170.968 130.702 161.922 -1312.26 ENERGY: 1157800 6437.1008 12192.8114 4952.9383 240.4465 -113444.9469 1194.5896 2.5600 0.0000 35319.4951 -53105.0053 309.4474 -88424.5004 -52922.4517 309.3853 -12330.6720 -19.8439 456975.4856 -5.5951 -8.6969 SMD 1157900 -14.1967 -8.70712 -5.93991 0 0 -90.7029 PRESSURE: 1157900 -11725 -53.4857 -31.9206 -53.4857 -11803.6 123.04 -18.2756 134.137 -13677.4 GPRESSURE: 1157900 519.803 45.7631 -15.8379 81.2557 337.4 -2.54337 -98.4987 -16.5258 -1732.79 PRESSAVG: 1157900 572.937 -78.723 -19.1069 -78.723 692.653 42.0814 -5.1337 49.6044 -1289.55 GPRESSAVG: 1157900 567.482 -68.0893 -14.1506 -88.288 689.233 49.8749 -8.17328 47.2385 -1296.78 ENERGY: 1157900 6368.6050 12182.4932 4965.3182 232.7175 -113268.8385 1110.9028 2.2575 0.0000 35317.8045 -53088.7397 309.4326 -88406.5442 -52903.3803 308.9516 -12401.9899 -291.8630 456689.7224 -7.9867 -13.3546 SMD 1158000 -14.2175 -8.74589 -6.44293 0 -0 83.6986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1158000 -11745.6 55.5388 -404.352 55.5388 -11300.2 134.305 -398.715 139.801 -13775.7 GPRESSURE: 1158000 608.359 47.9949 -428.342 26.8823 862.176 111.252 -253.095 358.905 -1667.53 PRESSAVG: 1158000 549.936 -17.7336 -20.5311 -17.7336 692.293 129.074 -10.7451 137.911 -1353.62 GPRESSAVG: 1158000 551.206 -12.9805 -18.9988 -27.4837 705.858 119.49 -1.42572 145.745 -1357.83 TIMING: 1158000 CPU: 26435.2, 0.0229063/step Wall: 26435.2, 0.0229063/step, 30.8089 hours remaining, 176.097656 MB of memory 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 6382.3790 12255.2224 5043.1802 242.9793 -113309.4926 1278.0500 1.4641 0.0000 35015.8144 -53090.4032 306.7868 -88106.2176 -52907.8070 309.0416 -12273.8096 -65.6662 455352.4297 -37.1308 -33.5875 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 -14.4111 -8.41334 -6.21041 0 -0 2.5735 PRESSURE: 1158100 -11058 -1.9901 -94.6042 -1.9901 -11853.3 2.42996 -88.3539 0.3978 -13587.3 GPRESSURE: 1158100 918.477 -114.017 -69.4171 -63.2749 462.021 -96.7007 -88.8039 150.12 -1092.1 PRESSAVG: 1158100 616.404 -39.2918 -2.63412 -39.2918 817.679 101.312 3.40294 100.811 -1332.55 GPRESSAVG: 1158100 611.657 -41.824 3.98061 -31.0904 820.518 98.1696 -4.53373 97.9678 -1317.15 ENERGY: 1158100 6388.0941 12069.4757 4963.6449 220.8040 -113284.7577 1132.7820 2.2462 0.0000 35359.0444 -53148.6665 309.7940 -88507.7109 -52970.0658 308.8055 -12166.1833 96.1315 454837.3140 33.8451 38.3411 SMD 1158200 -14.5586 -8.84287 -6.49863 0 -0 102.352 PRESSURE: 1158200 -11858.9 -272.495 13.3115 -272.495 -11231 111.309 17.4918 114.769 -13609.1 GPRESSURE: 1158200 204.849 -81.2862 232.149 -54.3742 883.823 78.8779 -11.3482 170.017 -1293.69 PRESSAVG: 1158200 563.612 -113.419 42.5588 -113.419 728.359 157.579 49.3382 158.603 -1308.32 GPRESSAVG: 1158200 570.51 -107.07 41.0293 -106.542 714.239 155.13 48.3359 172.81 -1309.85 ENERGY: 1158200 6373.9521 12285.2390 4978.5388 251.3490 -113228.3845 1078.5809 0.8398 0.0000 35144.2759 -53115.6092 307.9123 -88259.8851 -52937.9131 308.7706 -12233.0043 -68.3402 456361.3157 -5.4508 -8.3679 SMD 1158300 -13.9367 -9.1666 -6.64577 0 -0 153.12 PRESSURE: 1158300 -11450.2 -327.85 -403.823 -327.85 -11055.9 -45.8992 -398.307 -50.3575 -13844.7 GPRESSURE: 1158300 596.97 23.7586 -259.665 -92.8524 1414.24 -79.3453 -206.204 -47.5867 -1371.96 PRESSAVG: 1158300 600.577 -57.1626 -16.7705 -57.1626 771.687 -42.3535 -13.4981 -42.8604 -1333.28 GPRESSAVG: 1158300 607.232 -60.4907 -28.9339 -64.5102 768.512 -42.4212 -1.62779 -52.9587 -1334.76 ENERGY: 1158300 6326.0844 12266.9544 5045.5132 248.7910 -113339.1432 1091.3548 0.7101 0.0000 35297.4740 -53062.2612 309.2545 -88359.7352 -52878.1664 309.1682 -12116.9469 213.0812 454327.3030 12.9940 13.6596 SMD 1158400 -13.5592 -8.90955 -6.30197 0 -0 33.3386 PRESSURE: 1158400 -12011.6 -62.6391 -381.897 -62.6391 -11780.8 -201.846 -364.972 -205.167 -14383 GPRESSURE: 1158400 153.868 -88.0026 -113.274 4.01744 341.638 -197.388 -163.164 72.6288 -1927.79 PRESSAVG: 1158400 520.857 -103.682 -147.817 -103.682 857.096 0.0857043 -136.234 -1.91174 -1489.31 GPRESSAVG: 1158400 516.651 -114.469 -139.127 -96.0894 870.729 6.12117 -145.136 -1.36973 -1491.65 ENERGY: 1158400 6334.4059 12311.2688 5055.3021 247.5544 -112865.4492 846.7525 1.7549 0.0000 34996.5435 -53071.8672 306.6179 -88068.4106 -52887.8919 308.9687 -12725.1290 -477.4282 455984.8912 -37.1183 -34.7564 SMD 1158500 -13.5247 -8.93674 -5.79023 0 0 -144.784 PRESSURE: 1158500 -12317.8 -303.76 -436.193 -303.76 -11564.4 114.036 -420.22 118.106 -13282.8 GPRESSURE: 1158500 215.34 -171.196 -236.847 -367.046 599.812 -42.5433 -219.164 109.976 -1073.72 PRESSAVG: 1158500 478.135 -80.6625 -127.806 -80.6625 833.165 132.425 -112.844 133.591 -1308.29 GPRESSAVG: 1158500 473.613 -74.1464 -133.251 -86.179 821.642 132.991 -120.415 125.309 -1304.54 ENERGY: 1158500 6283.6367 12193.2570 4983.5523 220.2019 -112958.9112 1024.9043 1.4010 0.0000 35186.0259 -53065.9321 308.2781 -88251.9580 -52879.8963 308.6159 -12388.3334 -86.1904 456606.9594 1.0049 -3.0950 SMD 1158600 -14.1747 -8.70449 -5.82624 0 0 -132.621 PRESSURE: 1158600 -11835 -332.502 -327.911 -332.502 -11395.4 -35.462 -309.71 -42.7281 -13217.1 GPRESSURE: 1158600 435.279 -168.74 -192.276 -175.195 771.559 52.5828 -195.135 -160.482 -1133.29 PRESSAVG: 1158600 398.808 -47.898 -54.3685 -47.898 781.372 101.41 -38.1251 101.1 -1172.71 GPRESSAVG: 1158600 404.515 -53.5307 -53.3739 -49.662 784.681 110.336 -40.2831 107.255 -1179.5 ENERGY: 1158600 6345.6260 12145.6978 4985.2435 252.9884 -113094.8360 1139.2059 1.1007 0.0000 35155.3465 -53069.6272 308.0093 -88224.9737 -52892.8665 308.5460 -12149.1649 24.5148 455555.4283 2.4908 3.2316 SMD 1158700 -14.5277 -8.45097 -5.98777 0 0 -76.854 PRESSURE: 1158700 -11883.6 -319.646 -213.531 -319.646 -11024.3 18.5251 -195.746 8.23638 -13568.4 GPRESSURE: 1158700 363.765 -286.534 79.7525 -164.817 724.005 -149.592 40.9242 -30.2823 -1271.12 PRESSAVG: 1158700 493.002 -143.411 -129.73 -143.411 944.597 -5.40772 -113.086 -12.2398 -1434.94 GPRESSAVG: 1158700 484.989 -135.465 -133.827 -140.481 938.05 -23.1334 -100.899 -8.43742 -1422.42 ENERGY: 1158700 6389.5256 12256.8985 5001.1303 261.6147 -113308.4113 1183.4958 1.5354 0.0000 35119.5510 -53094.6599 307.6957 -88214.2109 -52911.4614 309.2256 -12158.7639 -61.1165 455303.0896 0.8859 0.2063 SMD 1158800 -14.3946 -8.5214 -6.27361 0 -0 22.0963 PRESSURE: 1158800 -11549.7 81.5888 95.5947 81.5888 -11091.8 32.2882 108.76 23.8467 -13989 GPRESSURE: 1158800 658.205 -1.49226 136.534 -145.523 641.831 98.8653 163.963 23.3852 -1706.61 PRESSAVG: 1158800 461.299 -79.6406 -104.691 -79.6406 926.754 105.627 -87.5766 95.5009 -1386.43 GPRESSAVG: 1158800 463.847 -84.4575 -98.2214 -83.9359 934.531 107.525 -96.8106 88.5159 -1390.86 ENERGY: 1158800 6457.1533 12218.9015 5000.4457 247.2364 -113266.2991 1010.5916 2.0408 0.0000 35213.6981 -53116.2319 308.5205 -88329.9300 -52935.2970 309.2514 -12210.1920 -135.5261 455766.9410 0.5422 2.5079 SMD 1158900 -14.4171 -8.24587 -5.84758 0 0 -126.251 PRESSURE: 1158900 -11811.5 16.1035 -167.641 16.1035 -10873.5 -176.166 -148.211 -184.778 -13503.3 GPRESSURE: 1158900 674.54 -52.1377 -9.24047 -249.036 1101.45 -222.785 119.286 -205.515 -1398.11 PRESSAVG: 1158900 562.281 -139.32 -77.225 -139.32 924.403 16.1419 -59.8657 3.70242 -1449.32 GPRESSAVG: 1158900 574.822 -143.724 -75.4942 -139.505 920.391 21.7281 -57.5929 11.2363 -1450.68 ENERGY: 1158900 6364.1300 12215.1202 5036.0664 239.3735 -113625.5774 1359.4872 3.0073 0.0000 35318.5688 -53089.8240 309.4393 -88408.3928 -52903.5527 308.7865 -12062.7584 125.9630 455222.0933 12.4533 14.8438 SMD 1159000 -14.1631 -8.43449 -6.2379 0 -0 8.99875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1159000 -11310.1 -621.104 31.3239 -621.104 -11013.4 161.648 49.8674 157.237 -13386.8 GPRESSURE: 1159000 1127.34 -397.751 119.893 -419.218 1087.2 -67.1308 35.9675 -190.867 -1218.94 PRESSAVG: 1159000 560.527 -170.459 -85.3104 -170.459 918.601 -87.4312 -66.594 -92.5482 -1501.06 GPRESSAVG: 1159000 555.306 -157.384 -88.6633 -167.443 916.857 -87.1221 -68.1671 -92.2695 -1501.57 TIMING: 1159000 CPU: 26458.1, 0.0228391/step Wall: 26458.1, 0.0228391/step, 30.7122 hours remaining, 176.097656 MB of memory 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 6323.0605 12217.8689 5065.0350 246.9507 -113372.2090 1333.3679 3.4748 0.0000 35098.0017 -53084.4494 307.5069 -88182.4511 -52903.9383 309.3924 -11903.4364 331.8668 455723.3049 -7.3096 -9.8019 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 -14.3982 -8.88282 -6.40038 0 -0 65.0942 PRESSURE: 1159100 -12010 -220.167 -17.1818 -220.167 -10944.1 -202.975 3.88694 -205.62 -13580.4 GPRESSURE: 1159100 672.551 -241.873 81.8045 -251.036 1154.61 -275.942 -15.3678 -375.252 -1386.34 PRESSAVG: 1159100 606.254 -236.517 39.8507 -236.517 800.719 -18.3962 59.0244 -20.2028 -1392.63 GPRESSAVG: 1159100 600.388 -247.523 35.2114 -233.687 807.006 -24.9368 55.7823 -20.1993 -1392.14 ENERGY: 1159100 6320.4465 12271.5482 4988.1056 244.6716 -113404.5695 1307.2764 4.6065 0.0000 35234.1833 -53033.7313 308.7000 -88267.9146 -52847.4233 309.0755 -12178.1890 146.9425 456046.8449 4.7807 5.0857 SMD 1159200 -14.4346 -8.60947 -6.27965 0 -0 22.8076 PRESSURE: 1159200 -12320 -622.099 -385.906 -622.099 -11718.4 -118.836 -364.79 -124.525 -13917 GPRESSURE: 1159200 72.8066 -543.328 -278.401 -353.232 346.332 -268.827 -37.5605 -112.03 -1677.26 PRESSAVG: 1159200 539.817 -204.379 -70.3794 -204.379 795.505 -115.452 -49.006 -120.22 -1349.83 GPRESSAVG: 1159200 531.778 -197.722 -74.4834 -207.288 794.497 -112.3 -34.2143 -124.422 -1350.88 ENERGY: 1159200 6291.9244 12237.8109 4978.4146 242.7664 -113100.8753 1061.0539 5.0067 0.0000 35336.8394 -52947.0589 309.5994 -88283.8983 -52766.7713 309.3251 -12651.8091 -419.3749 457107.3983 -4.8358 -8.2011 SMD 1159300 -14.4499 -8.30406 -6.38514 0 -0 59.1055 PRESSURE: 1159300 -10958.8 -455.796 -43.823 -455.796 -11137.7 161.323 -31.0499 154.572 -13019.6 GPRESSURE: 1159300 1083.6 -38.84 298.275 33.5619 929.784 60.2573 201.257 56.9524 -974.433 PRESSAVG: 1159300 550.193 -224.078 5.60884 -224.078 822.475 -96.2676 24.4798 -104.241 -1364.14 GPRESSAVG: 1159300 551.134 -220.698 10.9512 -213.517 820.161 -88.0079 18.4125 -106.544 -1365.22 ENERGY: 1159300 6269.5675 12258.8302 5029.7992 256.3193 -113437.8389 1422.0273 6.5195 0.0000 35241.9670 -52952.8090 308.7682 -88194.7759 -52773.5632 309.9154 -11705.3542 346.3177 456104.1249 2.8414 2.0262 SMD 1159400 -14.3164 -8.65214 -6.66961 0 -0 157.583 PRESSURE: 1159400 -11544 10.4677 -268.758 10.4677 -11303.5 151.472 -253.263 140.213 -13470.2 GPRESSURE: 1159400 578.657 -61.9556 -215.511 215.306 770.514 51.2995 -64.4459 16.2048 -1384.63 PRESSAVG: 1159400 611.195 -199.381 -74.234 -199.381 740.929 -45.9504 -63.095 -55.1775 -1363.84 GPRESSAVG: 1159400 615.548 -216.55 -64.6592 -206.634 747.542 -52.5456 -69.8595 -58.186 -1358.32 ENERGY: 1159400 6452.1635 12117.2532 5053.4380 249.7821 -113100.4918 1237.3675 6.0820 0.0000 35042.5122 -52941.8933 307.0207 -87984.4054 -52764.6972 309.2343 -12105.9001 -11.8183 455648.2231 -3.9043 1.5897 SMD 1159500 -14.0014 -8.83488 -6.22555 0 -0 2.97146 PRESSURE: 1159500 -11548.8 -56.2972 -195.921 -56.2972 -11628.6 300.376 -174.485 294.239 -13672.8 GPRESSURE: 1159500 661.66 -49.9299 12.1664 94.4577 664.025 155.609 -74.0692 149.068 -1436.87 PRESSAVG: 1159500 653.469 -52.0662 77.9963 -52.0662 758.283 37.8398 98.1196 28.8452 -1294.61 GPRESSAVG: 1159500 665.95 -47.2116 64.6104 -53.0823 753.28 47.1785 98.5336 27.2156 -1297.73 ENERGY: 1159500 6297.7251 12191.1405 5050.5519 236.2821 -113215.9347 1098.2794 5.4642 0.0000 35347.5368 -52988.9547 309.6931 -88336.4915 -52802.9190 309.0361 -12283.4066 -37.0598 455196.9382 39.0474 40.5008 SMD 1159600 -14.0755 -8.56947 -5.61091 0 0 -210.899 PRESSURE: 1159600 -11457.3 -530.809 183.603 -530.809 -12102.4 -94.6379 204.432 -106.619 -13621.9 GPRESSURE: 1159600 956.2 -336.955 270.854 -335.673 558.128 -152.069 477.3 -126.337 -1206.17 PRESSAVG: 1159600 686.285 -127.064 121.329 -127.064 629.981 0.744263 143.17 -8.83416 -1346.46 GPRESSAVG: 1159600 685.118 -118.273 129.752 -122.781 637.029 -7.16215 142.062 -0.768507 -1350.53 ENERGY: 1159600 6314.3790 12272.1810 5002.9890 276.4452 -113327.8641 1259.5940 4.4244 0.0000 35211.5811 -52986.2703 308.5020 -88197.8514 -52803.7515 309.6774 -12393.8430 102.7184 454592.2979 -10.0655 -9.4616 SMD 1159700 -13.9233 -8.43125 -6.15073 0 0 -23.7178 PRESSURE: 1159700 -12083.6 92.3187 -52.2209 92.3187 -11849.1 121.238 -41.5496 111.716 -13940.2 GPRESSURE: 1159700 567.913 91.7522 107.922 53.0616 564.429 -85.4015 12.2254 -99.4639 -1595 PRESSAVG: 1159700 648.952 -46.0348 54.5549 -46.0348 703.916 -81.3986 72.3788 -93.8062 -1379.85 GPRESSAVG: 1159700 647.516 -42.4327 51.5822 -62.75 696.674 -76.5872 65.4718 -97.647 -1374.29 ENERGY: 1159700 6378.7238 12149.1675 4927.0119 248.1212 -113132.4566 1001.0924 1.7519 0.0000 35337.7591 -53088.8288 309.6075 -88426.5878 -52903.8353 308.9502 -12624.3015 -154.2179 454539.8531 -8.9954 -10.0341 SMD 1159800 -13.7549 -8.05324 -6.52247 0 -0 105.078 PRESSURE: 1159800 -12139.4 -403.628 -402.967 -403.628 -11807.2 66.8141 -395.395 72.4423 -13191.8 GPRESSURE: 1159800 413.166 -179.454 -356.318 -230.028 369.723 49.3879 -257.754 70.1651 -1275.63 PRESSAVG: 1159800 547.151 25.5721 -29.3082 25.5721 742.207 -6.21467 -21.5042 -9.54873 -1234.15 GPRESSAVG: 1159800 534.857 11.0903 -20.4634 37.1925 737.546 -7.02015 -17.7853 -6.17313 -1235.59 ENERGY: 1159800 6310.8655 12209.7525 4981.1775 234.8913 -113043.7567 933.3564 2.1592 0.0000 35178.1851 -53193.3693 308.2094 -88371.5543 -53006.7814 309.3987 -12379.4688 -164.2482 454595.8870 18.4037 12.2710 SMD 1159900 -14.0942 -7.5776 -6.09663 0 0 -43.2047 PRESSURE: 1159900 -11811.7 -630.177 18.6276 -630.177 -11152.2 83.7296 21.6893 85.4469 -12964.6 GPRESSURE: 1159900 540.758 -367.849 77.4131 -481.909 968.347 -11.8111 53.8449 140.867 -1058.2 PRESSAVG: 1159900 406.385 -114.638 113.61 -114.638 731.899 2.81682 121.18 8.61591 -1236.18 GPRESSAVG: 1159900 408.953 -106.056 100.842 -112.698 730.751 9.14056 120.347 -4.06253 -1242.77 ENERGY: 1159900 6289.8680 12207.0320 4972.1678 246.9981 -113277.8849 1148.6012 1.4196 0.0000 35104.1954 -53307.6028 307.5611 -88411.7982 -53123.0413 308.3406 -11976.1624 150.3034 453991.2560 -32.6313 -34.3547 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1160000 -13.6969 -8.65796 -6.25789 0 -0 12.4676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1160000 -11081.4 77.7858 -123.382 77.7858 -11554.9 -10.4089 -109.191 -12.6856 -13525.6 GPRESSURE: 1160000 1121.42 -19.5597 3.62704 -136.577 590.97 -157.118 184.277 -21.2852 -1311.89 PRESSAVG: 1160000 598.221 -73.161 -21.965 -73.161 811.309 -22.6485 -10.6677 -22.726 -1417.8 GPRESSAVG: 1160000 604.487 -83.7198 -10.8873 -70.8617 811.275 -25.1146 -7.03413 -18.8648 -1408.8 TIMING: 1160000 CPU: 26480.9, 0.0228566/step Wall: 26480.9, 0.0228566/step, 30.7294 hours remaining, 176.097656 MB of memory 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 6383.7284 12216.6034 4968.6427 250.2141 -113613.0898 1369.6014 1.8858 0.0000 35091.6346 -53330.7794 307.4511 -88422.4140 -53146.2237 308.8599 -12053.9728 133.4995 454344.2989 -2.7555 2.3209 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 -13.5206 -8.89045 -6.84773 0 -0 217.028 PRESSURE: 1160100 -11624.7 -328.052 -119.423 -328.052 -11007.9 -294.55 -117.697 -293.451 -13464.7 GPRESSURE: 1160100 687.568 -293.713 -129.996 -527.636 532.936 -138.825 -120.59 -114.697 -1344.91 PRESSAVG: 1160100 585.86 -212.575 16.6474 -212.575 779.944 -70.0005 23.9523 -70.9771 -1361.5 GPRESSAVG: 1160100 574.482 -202.051 12.9 -214.924 787.322 -68.8032 27.9357 -71.5542 -1365.23 ENERGY: 1160100 6193.3697 12220.2018 5028.5049 240.4876 -113098.6461 1005.2834 0.4358 0.0000 35054.1019 -53356.2610 307.1222 -88410.3628 -53167.3867 308.9801 -12032.4545 -41.4680 454706.4293 1.4351 -1.1436 SMD 1160200 -13.7324 -8.59204 -6.36195 0 -0 47.923 PRESSURE: 1160200 -11981.8 -126.861 116.873 -126.861 -11548.6 201.236 124.258 191.857 -14097.9 GPRESSURE: 1160200 225.288 -28.7575 95.707 -216.642 426.141 218.334 268.632 235.499 -1669.4 PRESSAVG: 1160200 602.117 -191.367 21.8817 -191.367 775.901 -32.9041 27.9122 -37.1475 -1332.81 GPRESSAVG: 1160200 601.132 -185.74 18.6615 -198.008 779.119 -45.28 31.182 -31.5912 -1328.5 ENERGY: 1160200 6297.7000 12311.0642 4952.1522 262.7618 -113088.4298 947.9032 0.8236 0.0000 34900.9144 -53415.1104 305.7801 -88316.0247 -53227.6407 307.6778 -12542.7871 -339.3220 455532.3225 15.0705 17.2500 LDB: ============= START OF LOAD BALANCING ============== 26494.1 LDB: ============== END OF LOAD BALANCING =============== 26494.1 SMD 1160300 -13.7291 -7.98388 -6.139 0 0 -29.8772 PRESSURE: 1160300 -11521.8 -402.22 8.3356 -402.22 -11628.8 74.6786 20.7191 68.0849 -13813.9 GPRESSURE: 1160300 877.47 -412.812 75.7331 -225.999 900.485 -35.6933 -28.2429 170.987 -1345.38 PRESSAVG: 1160300 597.244 -151.179 36.5728 -151.179 777.574 -69.0739 46.9673 -76.5403 -1366.11 GPRESSAVG: 1160300 603.328 -150.225 37.3234 -149.589 787.735 -68.0482 46.8607 -81.5219 -1361.51 ENERGY: 1160300 6329.7725 12242.5166 5005.7376 240.3007 -113616.4315 1238.6013 1.2099 0.0000 35177.4055 -53380.8874 308.2025 -88558.2928 -53194.3232 307.4569 -12321.4935 144.1925 454383.5042 2.9034 9.8520 LDB: ============= START OF LOAD BALANCING ============== 26496.4 LDB: TIME 26496.4 LOAD: AVG 1.56688 MAX 1.61366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28869 LDB: TIME 26496.4 LOAD: AVG 1.56688 MAX 1.61366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28869 LDB: ============== END OF LOAD BALANCING =============== 26496.4 SMD 1160400 -13.8317 -8.85147 -6.28134 0 -0 19.2239 PRESSURE: 1160400 -11206.3 -387.457 -94.7566 -387.457 -10839.3 -2.18719 -80.873 -9.24136 -13714.1 GPRESSURE: 1160400 715.553 -252.834 -94.5576 -213.302 1186.52 -145.108 -2.71193 72.0786 -1253.7 PRESSAVG: 1160400 643.937 -172.805 42.822 -172.805 799.354 22.8219 55.4648 13.8504 -1373.3 GPRESSAVG: 1160400 638.379 -179.088 42.0096 -167.754 777.223 17.5565 48.1906 26.8177 -1367.04 ENERGY: 1160400 6318.0037 12243.1983 5021.2027 249.5153 -113210.3996 1055.1007 0.8974 0.0000 34891.0065 -53431.4750 305.6933 -88322.4815 -53245.0786 307.0652 -11919.8952 216.1244 455496.1335 23.3307 16.1878 SMD 1160500 -14.0041 -9.20747 -6.16611 0 0 -21.1524 PRESSURE: 1160500 -11365 -425.569 344.41 -425.569 -11236.4 90.4819 359.972 77.4176 -13296.7 GPRESSURE: 1160500 617.615 -241.625 138.831 -297.845 1306.15 -8.30186 304.342 50.02 -1137.28 PRESSAVG: 1160500 440.004 -130.789 67.8957 -130.789 791.52 20.0954 83.089 11.202 -1318.5 GPRESSAVG: 1160500 451.734 -136.852 71.7068 -141.819 792.395 20.3981 85.0529 5.42885 -1329.64 ENERGY: 1160500 6436.2597 12261.3868 5020.1080 264.8461 -113490.8313 1188.9800 1.9245 0.0000 35016.2597 -53301.0665 306.7907 -88317.3262 -53119.7738 307.4956 -11966.0319 262.1640 455285.4840 -28.9909 -28.5031 SMD 1160600 -13.8024 -9.08181 -6.24749 0 -0 6.77049 PRESSURE: 1160600 -11467.4 286.077 -4.71411 286.077 -12215.5 131.583 3.90601 115.164 -12872.9 GPRESSURE: 1160600 438.274 192.441 100.193 223.336 122.291 248.559 53.8256 257.867 -1197.09 PRESSAVG: 1160600 546.441 -200.469 130.75 -200.469 727.14 27.4792 140.801 12.6938 -1258.57 GPRESSAVG: 1160600 536.702 -193.639 127.367 -194.15 738.109 35.5289 152.351 10.9676 -1268.37 ENERGY: 1160600 6335.0293 12207.3044 4994.7748 244.1926 -113101.6948 952.9110 1.4688 0.0000 35133.9578 -53232.0562 307.8219 -88366.0140 -53046.7146 308.2994 -12185.2895 -212.1748 457064.8138 5.0021 2.1476 SMD 1160700 -13.8845 -9.06035 -5.8778 0 0 -122.005 PRESSURE: 1160700 -11117 272.741 145.5 272.741 -11492.1 236.486 158.974 233.45 -13482.4 GPRESSURE: 1160700 898.881 59.947 46.4582 -35.9083 663.957 288.085 121.076 -70.7913 -1413.96 PRESSAVG: 1160700 576.497 -82.171 53.6653 -82.171 720.545 163.614 64.7612 153.679 -1294.88 GPRESSAVG: 1160700 567.119 -81.3665 49.1144 -85.0737 713.499 160.224 60.3157 159.87 -1290.67 ENERGY: 1160700 6351.0069 12134.7503 5060.2005 240.6787 -113726.3335 1422.8536 1.9756 0.0000 35189.5145 -53325.3533 308.3086 -88514.8678 -53137.2130 308.2143 -12030.4789 49.6262 455610.5877 0.7208 -3.3507 SMD 1160800 -14.2545 -8.58158 -6.37045 0 -0 48.7901 PRESSURE: 1160800 -12220.4 187.327 102.242 187.327 -11992 232.236 107.476 228.622 -13683.4 GPRESSURE: 1160800 228.204 232.639 103.268 119.232 367.532 117.867 93.4246 126.722 -1631.58 PRESSAVG: 1160800 515.669 -128.499 179.769 -128.499 852.81 66.6684 189.181 62.1498 -1365.25 GPRESSAVG: 1160800 538.334 -131.557 186.603 -119.4 847.803 70.9083 183.624 40.2944 -1370.92 ENERGY: 1160800 6312.8369 12187.1061 5031.8605 249.6701 -113756.0281 1221.5386 0.6842 0.0000 35376.6587 -53375.6729 309.9483 -88752.3317 -53193.2233 308.1106 -12631.9419 -345.2821 455588.5322 1.0758 5.0716 SMD 1160900 -14.3572 -8.79399 -6.42189 0 -0 66.3152 PRESSURE: 1160900 -11627 -133.107 -50.625 -133.107 -11026.3 -30.7404 -44.955 -36.6016 -13406.3 GPRESSURE: 1160900 509.856 -141.792 -1.91789 -125.705 1005.17 -89.703 -77.8267 54.7328 -1162.55 PRESSAVG: 1160900 579.065 -55.7374 44.0653 -55.7374 775.95 -5.67714 48.6994 -14.0553 -1236.38 GPRESSAVG: 1160900 571.818 -47.5113 38.3571 -59.0893 780.176 -10.1033 54.6423 -1.60973 -1224.21 ENERGY: 1160900 6301.9680 12197.0810 4971.4414 236.6911 -113796.2315 1391.6908 0.9203 0.0000 35201.6965 -53494.7424 308.4154 -88696.4389 -53308.3299 308.4995 -12019.8408 117.4928 454802.6108 39.5436 42.5956 SMD 1161000 -14.5962 -8.90895 -5.91784 0 0 -109.139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1161000 -11422 18.0765 107.844 18.0765 -11521.9 -155.495 115.862 -158.111 -13538.6 GPRESSURE: 1161000 472.904 -129.013 128.083 -9.23401 484.998 28.2587 188.053 32.1438 -1596.19 PRESSAVG: 1161000 646.014 -156.296 67.45 -156.296 698.293 -12.3809 70.6037 -19.2622 -1422.41 GPRESSAVG: 1161000 637.651 -161.535 66.8263 -160.519 706.839 -6.62955 67.8903 -6.97723 -1420.33 TIMING: 1161000 CPU: 26503.9, 0.0229953/step Wall: 26503.9, 0.0229953/step, 30.9095 hours remaining, 176.097656 MB of memory 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 6312.9586 12126.2530 5022.6757 242.6711 -113111.1217 902.7652 0.8653 0.0000 34997.5861 -53505.3467 306.6271 -88502.9328 -53321.4191 307.9181 -12160.8518 -212.7611 455430.3485 -26.0355 -25.2793 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 -14.0746 -8.39849 -6.12718 0 0 -36.7618 PRESSURE: 1161100 -11202 -65.3854 744.698 -65.3854 -11341.2 75.0738 754.408 73.6573 -13433.3 GPRESSURE: 1161100 832.858 93.6988 647.13 -92.9581 805.256 53.7744 447.778 55.789 -1386.38 PRESSAVG: 1161100 544.88 -117.35 163.527 -117.35 712.724 -3.64432 173.662 -4.95182 -1339.21 GPRESSAVG: 1161100 561.379 -120.866 161.238 -115.241 708.925 -15.3833 169.01 -14.8287 -1344.61 ENERGY: 1161100 6315.4165 12155.7519 4979.1762 254.8109 -113183.3813 1119.4277 1.1198 0.0000 34956.8480 -53400.8302 306.2702 -88357.6782 -53225.1162 307.6411 -11992.1716 83.9119 455334.7828 -27.2005 -24.7687 SMD 1161200 -13.6289 -8.60303 -6.35149 0 -0 40.8159 PRESSURE: 1161200 -12135.7 -100.586 333.069 -100.586 -12166.1 -76.5175 344.907 -77.0845 -13751.1 GPRESSURE: 1161200 47.3999 2.59821 205.628 63.6901 488.44 101.012 197.514 85.2445 -1744.31 PRESSAVG: 1161200 592.278 -98.7333 142.199 -98.7333 781.231 -21.3297 154.406 -25.0791 -1368.17 GPRESSAVG: 1161200 586.753 -83.8624 148.799 -110.126 782.929 -4.8163 155.113 -24.9819 -1369.21 ENERGY: 1161200 6291.3696 12182.0457 4979.4247 249.7719 -113313.4299 977.5625 1.1360 0.0000 35224.4310 -53407.6885 308.6146 -88632.1195 -53219.7042 308.2740 -12684.2854 -402.8231 456166.9065 1.7788 0.1583 SMD 1161300 -13.6428 -8.86359 -6.08397 0 0 -52.4684 PRESSURE: 1161300 -11118.9 134.415 374.952 134.415 -11250.2 -137.985 398.056 -143.063 -13473.8 GPRESSURE: 1161300 1313.17 56.6901 54.3388 16.9799 1177.73 -21.4405 246.889 -42.7705 -1038.93 PRESSAVG: 1161300 609.052 -36.7142 124.285 -36.7142 713.582 -12.4664 143.079 -14.7021 -1334.2 GPRESSAVG: 1161300 602.454 -49.7638 122.654 -14.0757 715.908 -20.0574 134.967 -13.1549 -1336.37 ENERGY: 1161300 6338.7472 12232.7471 4999.7283 237.8854 -113610.6602 1444.6104 2.0769 0.0000 34933.1039 -53421.7610 306.0621 -88354.8649 -53234.3570 307.6645 -11947.6299 483.9884 453403.4866 -3.8563 -6.0044 SMD 1161400 -13.7417 -8.27138 -5.71541 0 0 -180.851 PRESSURE: 1161400 -10993.2 -198.043 126.53 -198.043 -11197.2 -219.216 139.168 -224.153 -14065 GPRESSURE: 1161400 1312.79 -202.272 118.787 38.6584 1059.73 -156.842 70.5899 -3.75609 -1776.12 PRESSAVG: 1161400 771.954 31.0567 170.739 31.0567 807.111 -106.169 188.415 -111.75 -1520.4 GPRESSAVG: 1161400 774.748 35.6853 169.822 5.72346 796.658 -105.914 185.189 -109.028 -1516.72 ENERGY: 1161400 6416.3220 12152.1478 4980.7977 264.4337 -113367.7453 968.6356 0.7616 0.0000 35070.4902 -53514.1567 307.2658 -88584.6470 -53327.3332 307.0087 -12085.1266 198.8010 454031.2189 19.5535 18.2283 SMD 1161500 -14.1505 -8.49544 -6.2085 0 0 -9.90031 PRESSURE: 1161500 -11649.8 19.1538 207.859 19.1538 -11762.7 -156.158 216.443 -170.355 -13564.3 GPRESSURE: 1161500 329.494 19.993 83.6393 247.942 614.43 -35.5793 39.5873 -24.5594 -1618.29 PRESSAVG: 1161500 603.286 -111.959 122.98 -111.959 755.158 -39.0173 133.679 -48.2027 -1413.66 GPRESSAVG: 1161500 607.033 -124.496 119.819 -102.684 755.566 -29.5156 142.653 -53.1651 -1417.65 ENERGY: 1161500 6403.5176 12196.1696 4967.0964 259.2480 -113501.1889 1190.3777 1.1880 0.0000 34867.2714 -53616.3203 305.4853 -88483.5917 -53437.0445 307.4443 -12325.5820 -224.7875 455725.8335 -18.4061 -18.3493 SMD 1161600 -14.3324 -8.64984 -6.63378 0 -0 137.492 PRESSURE: 1161600 -10863 -135.004 94.1654 -135.004 -11226.5 -15.9234 101.037 -38.3123 -13388.7 GPRESSURE: 1161600 1164.1 -157.561 63.8625 -54.074 1322.77 10.831 -10.4881 -126.56 -1165.02 PRESSAVG: 1161600 623.253 -16.0352 5.76702 -16.0352 709.822 -41.2351 13.709 -61.0477 -1302.6 GPRESSAVG: 1161600 617.755 -10.308 3.63102 -19.5743 720.298 -47.3303 22.613 -61.7569 -1303.35 ENERGY: 1161600 6420.9467 12216.2481 4943.1875 250.3749 -113718.6954 1247.1935 1.6096 0.0000 34992.8103 -53646.3249 306.5852 -88639.1351 -53465.4502 306.8893 -11826.0697 440.6168 454547.4140 10.1586 11.5683 SMD 1161700 -14.1945 -8.65583 -6.59792 0 -0 124.687 PRESSURE: 1161700 -12480.5 -61.8943 -289.084 -61.8943 -12005.2 108.497 -281.721 85.6918 -14161.3 GPRESSURE: 1161700 -166.872 -123.789 -315.611 -87.748 4.01313 102.118 -183.914 199.39 -1866.04 PRESSAVG: 1161700 647.186 -65.5064 28.6442 -65.5064 765.531 33.2331 39.0584 11.9486 -1370.49 GPRESSAVG: 1161700 654.023 -68.7476 34.4257 -61.5662 766.962 28.9865 27.8852 10.9197 -1372.2 ENERGY: 1161700 6438.1033 12218.7992 4931.0988 252.7048 -113379.0770 986.2604 2.3418 0.0000 34943.1640 -53606.6047 306.1503 -88549.7687 -53421.5657 307.5732 -12882.3063 -676.3007 455595.5635 14.0746 16.2625 SMD 1161800 -13.9943 -8.478 -6.06494 0 0 -60.8148 PRESSURE: 1161800 -11691.8 -357.036 -61.5801 -357.036 -11190.9 123.877 -51.2962 102.909 -13656.3 GPRESSURE: 1161800 682.031 -142.57 -75.523 -283.883 1273.23 34.92 -99.8909 -65.2494 -1273.71 PRESSAVG: 1161800 562.624 -75.6886 38.842 -75.6886 795.038 30.9578 48.2723 12.241 -1309.89 GPRESSAVG: 1161800 565.76 -69.73 34.4971 -83.9374 785.15 28.9882 54.2621 14.9532 -1300.28 ENERGY: 1161800 6334.6750 12175.5705 4956.5175 248.3876 -113887.8791 1334.7261 3.7783 0.0000 35230.5222 -53603.7019 308.6679 -88834.2241 -53413.3486 307.1119 -12179.6889 227.1847 454222.4126 15.9251 16.8768 SMD 1161900 -13.8864 -8.58424 -6.31172 0 -0 24.5663 PRESSURE: 1161900 -11231.9 10.1497 90.6564 10.1497 -12034 -160.235 98.4312 -176.235 -12912 GPRESSURE: 1161900 869.209 84.6612 -104.168 -87.0183 527.495 84.4157 152.266 -217.556 -902.877 PRESSAVG: 1161900 591.869 -76.7578 57.8217 -76.7578 788.313 8.45278 66.414 -9.10974 -1379.03 GPRESSAVG: 1161900 584.491 -70.8385 67.3326 -69.3564 792.882 14.322 72.0773 -7.35959 -1385.55 ENERGY: 1161900 6362.7559 12092.7969 4964.8622 246.8830 -113476.2346 1181.5448 3.1546 0.0000 35048.0657 -53576.1715 307.0694 -88624.2372 -53395.2169 307.0695 -12059.3142 164.6091 454711.5472 0.3829 -2.7251 SMD 1162000 -13.9077 -9.00813 -6.4332 0 -0 66.4206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1162000 -12013.6 65.5108 55.9646 65.5108 -11456.7 -316.389 57.5141 -336.476 -13247.1 GPRESSURE: 1162000 260.245 -71.2246 177.618 -239.677 698.938 -217.726 103.984 -437.682 -1119.9 PRESSAVG: 1162000 654.756 -37.0607 54.7038 -37.0607 705.277 -43.4423 57.7442 -61.8199 -1209.61 GPRESSAVG: 1162000 659.12 -38.0117 51.8302 -39.6845 705.563 -52.3274 56.1241 -56.4557 -1216.83 TIMING: 1162000 CPU: 26526.9, 0.0229815/step Wall: 26526.9, 0.0229815/step, 30.8846 hours remaining, 176.097656 MB of memory 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 6300.8712 12210.7947 4971.1285 263.3491 -113229.8627 977.8355 3.3840 0.0000 34911.5893 -53590.9104 305.8736 -88502.4997 -53407.7180 306.2763 -12239.1422 -53.5709 454838.7524 50.1393 49.2839 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 -13.6661 -9.00107 -6.32539 0 -0 28.6226 PRESSURE: 1162100 -11178.9 154.528 216.533 154.528 -11727 -75.1712 219.336 -100.706 -13559.7 GPRESSURE: 1162100 1038.9 -186.163 240.646 -181.573 563.797 -34.7455 196.498 -157.327 -1183.42 PRESSAVG: 1162100 564.857 4.02154 92.8023 4.02154 638.317 -172.684 95.6432 -194.207 -1244.87 GPRESSAVG: 1162100 562.453 -3.81686 84.2882 7.25985 639.121 -164.089 96.8985 -201.261 -1239.61 ENERGY: 1162100 6279.6372 12247.7363 5081.8188 265.0412 -113687.5220 1136.6992 2.4219 0.0000 35066.7668 -53607.4007 307.2332 -88674.1675 -53424.1374 306.7270 -12155.2124 139.7599 453680.1839 -13.8983 -12.6790 SMD 1162200 -13.4014 -8.96978 -6.16783 0 0 -26.4628 PRESSURE: 1162200 -12122 -55.8338 345.269 -55.8338 -11908.1 -282.436 355.352 -301.439 -13790.4 GPRESSURE: 1162200 454.745 -142.451 186.543 -43.1828 420.881 -215.217 393.196 6.42448 -1535.97 PRESSAVG: 1162200 616.444 21.6741 85.0817 21.6741 749.048 -161.996 91.5749 -185.176 -1407.04 GPRESSAVG: 1162200 609.488 20.1027 90.2329 17.7644 749.805 -168.021 89.7111 -179.356 -1405.72 ENERGY: 1162200 6404.5548 12149.2259 5044.0838 233.9647 -113702.9915 1181.0125 2.2935 0.0000 35154.8378 -53533.0185 308.0048 -88687.8563 -53349.7584 307.8440 -12606.8492 -220.1146 453862.9241 -13.8503 -15.4749 SMD 1162300 -13.6711 -9.42843 -6.42706 0 -0 63.2475 PRESSURE: 1162300 -11847.4 230.141 470.287 230.141 -11089.5 -148.286 475.743 -160.878 -13612 GPRESSURE: 1162300 427.082 148.552 386.85 124.833 855.273 -175.389 364.857 -232.569 -1492.27 PRESSAVG: 1162300 493.148 -82.7049 268.449 -82.7049 871.392 -151.615 276.732 -167.708 -1324.24 GPRESSAVG: 1162300 493.695 -80.4027 267.687 -70.9493 872.787 -147.82 278.298 -170.9 -1323.49 ENERGY: 1162300 6371.9401 12188.2003 5030.3629 254.0817 -113482.6667 1128.1708 3.0007 0.0000 34894.9951 -53611.9150 305.7282 -88506.9101 -53430.4640 308.1197 -12182.9743 -69.9710 454983.2868 13.4328 14.3303 SMD 1162400 -14.1803 -9.37088 -6.46438 0 -0 75.8658 PRESSURE: 1162400 -11988.3 269.571 324.357 269.571 -12174.4 -221.94 333.945 -237.269 -13952.1 GPRESSURE: 1162400 285.126 14.7464 302.96 128.791 263.385 -135.772 227.124 45.1544 -1574.86 PRESSAVG: 1162400 521.895 -70.3125 122.942 -70.3125 816.55 -231.89 127.254 -247.179 -1315.98 GPRESSAVG: 1162400 529.446 -66.3457 122.256 -72.7772 820.548 -234.935 122.51 -249.951 -1316 ENERGY: 1162400 6545.8929 12135.7137 4977.0066 257.2595 -113493.9317 1023.1408 2.1366 0.0000 34982.5737 -53570.2079 306.4956 -88552.7815 -53395.7697 307.7094 -12704.9260 -342.1154 454911.1399 7.4884 11.3319 SMD 1162500 -14.251 -8.51119 -5.9658 0 0 -97.6872 PRESSURE: 1162500 -11648.7 -10.5288 192.536 -10.5288 -11385.9 -399.346 209.705 -413.607 -13606 GPRESSURE: 1162500 655.271 -27.291 98.1987 -43.9907 1000.79 -102.483 189.67 -83.943 -1262.84 PRESSAVG: 1162500 580.525 29.7227 205.171 29.7227 852.18 -213.777 218.608 -229.661 -1422.66 GPRESSAVG: 1162500 580.647 16.7414 209.366 25.3783 843.892 -207.657 217.558 -234.517 -1418.63 ENERGY: 1162500 6355.0083 12208.3296 5030.5909 253.6432 -113777.6296 1400.1422 2.8627 0.0000 34869.6615 -53657.3913 305.5063 -88527.0528 -53473.4659 307.7866 -12213.5626 131.0716 454968.1008 3.3478 1.9696 SMD 1162600 -14.2247 -8.46999 -6.23849 0 0 -3.30287 PRESSURE: 1162600 -11902.4 -87.0246 -51.2079 -87.0246 -11356.6 -416.39 -41.5885 -426.757 -14105.8 GPRESSURE: 1162600 491.055 -72.9365 -186.046 191.244 777.444 -201.064 -2.18461 6.97971 -1729.05 PRESSAVG: 1162600 564.972 -12.3298 134.253 -12.3298 884.789 -134.27 146.968 -146.081 -1455.67 GPRESSAVG: 1162600 558.094 -1.26696 131.443 -17.926 883.607 -136.563 148.755 -135.398 -1455.34 ENERGY: 1162600 6263.3768 12072.4562 5039.6532 248.0249 -113571.2129 1206.9246 2.6768 0.0000 35164.9937 -53573.1066 308.0938 -88738.1003 -53384.0742 307.3140 -12454.9456 -153.5165 454936.2247 -1.9689 -4.5463 SMD 1162700 -14.3858 -9.23631 -6.01406 0 0 -81.6165 PRESSURE: 1162700 -11884.8 114.607 151.968 114.607 -10452.8 -51.2227 166.969 -63.7251 -12970.2 GPRESSURE: 1162700 771.425 199.946 -83.4811 247.159 1730.11 99.058 42.3976 3.46241 -774.945 PRESSAVG: 1162700 528.401 -45.0482 40.9597 -45.0482 919.715 -176.357 55.1341 -188.61 -1479.91 GPRESSAVG: 1162700 528.599 -45.1557 40.3699 -42.2838 922.772 -177.112 54.286 -186.727 -1480.72 ENERGY: 1162700 6351.7923 12339.8927 4984.0695 257.0496 -113999.2433 1518.7968 1.2504 0.0000 34988.8989 -53557.4931 306.5510 -88546.3919 -53376.7682 307.9198 -11769.2572 575.5306 454012.0920 -10.5967 -9.7845 SMD 1162800 -13.9994 -10.0024 -5.9843 0 0 -92.3026 PRESSURE: 1162800 -11857.6 -108.279 -4.09613 -108.279 -12025.4 -220.83 6.60882 -226.893 -14373.1 GPRESSURE: 1162800 339.94 -245.327 -121.367 -109.926 134.878 -120.827 -146.961 -28.6506 -2007.59 PRESSAVG: 1162800 589.151 25.9124 22.0461 25.9124 899.839 -128.233 33.3606 -139.211 -1490 GPRESSAVG: 1162800 590.392 22.9447 24.9123 29.7208 896.702 -121.206 38.3686 -154.8 -1492.37 ENERGY: 1162800 6452.1469 12303.7334 4991.4775 247.5057 -113749.1499 1142.8028 1.0005 0.0000 35063.2588 -53547.2244 307.2025 -88610.4831 -53364.0768 307.8374 -12752.0394 -510.9247 455047.0629 -0.3382 -1.7596 SMD 1162900 -13.5351 -9.0958 -6.31875 0 -0 23.5376 PRESSURE: 1162900 -11359.1 -194.419 16.8324 -194.419 -11829.3 71.3685 31.916 72.2043 -14167.4 GPRESSURE: 1162900 796.193 -18.7365 -210.247 -22.3766 465.261 -104.152 59.261 -24.0643 -1844.98 PRESSAVG: 1162900 721.824 -11.9447 60.9391 -11.9447 681.544 -75.5479 73.881 -79.123 -1376.77 GPRESSAVG: 1162900 716.218 -8.62385 58.5241 -8.59474 681.717 -90.4346 62.8909 -67.4281 -1374.66 ENERGY: 1162900 6331.6282 12164.4348 4972.4802 260.3706 -113670.3159 1161.9226 1.7451 0.0000 35215.9303 -53561.8041 308.5401 -88777.7344 -53372.7415 308.0676 -12451.9376 -194.5085 455464.8993 8.8668 7.7597 SMD 1163000 -14.1403 -9.13459 -6.54928 0 -0 103.273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1163000 -11220.2 209.429 -52.7099 209.429 -11337.8 53.8602 -51.8342 56.992 -13882.2 GPRESSURE: 1163000 1027.72 18.0279 37.7843 177.751 1116.39 -255.502 136.072 -188.788 -1309.57 PRESSAVG: 1163000 603.208 -0.572385 -30.4277 -0.572385 692.355 -91.1928 -21.093 -86.2019 -1284.29 GPRESSAVG: 1163000 619.725 5.2113 -14.3602 -13.0235 690.489 -83.6586 -16.8572 -97.4401 -1287.81 TIMING: 1163000 CPU: 26549.8, 0.0229036/step Wall: 26549.8, 0.0229036/step, 30.7736 hours remaining, 176.097656 MB of memory 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 6423.1678 12226.3058 5002.5205 238.4432 -114031.7718 1492.4435 1.1435 0.0000 35199.0693 -53448.6784 308.3924 -88647.7476 -53266.3359 308.4813 -12146.7248 278.1783 454880.2526 3.7569 7.4672 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 -14.1036 -9.7837 -6.76954 0 -0 179.443 PRESSURE: 1163100 -11645.6 -127.652 153.569 -127.652 -11363.3 58.7075 149.96 60.6878 -13364 GPRESSURE: 1163100 741.433 -189.961 167.3 -259.444 824.482 -38.7854 228.605 30.7784 -1090.27 PRESSAVG: 1163100 756.286 -30.9954 5.89352 -30.9954 704.325 -123.348 2.1807 -119.477 -1460.33 GPRESSAVG: 1163100 745.657 -31.7316 2.19699 -30.707 699.086 -122.683 3.09015 -112.01 -1456.38 ENERGY: 1163100 6361.6204 12203.4696 4988.6770 245.7168 -113651.0849 1287.0698 1.4673 0.0000 35154.8775 -53408.1865 308.0052 -88563.0640 -53220.5975 308.9676 -12124.3129 158.5481 456002.3630 0.0940 -3.8791 SMD 1163200 -14.0906 -9.23436 -6.09535 0 0 -55.1125 PRESSURE: 1163200 -11486 369.248 20.3055 369.248 -10961 -278.475 19.6037 -284.22 -13470.4 GPRESSURE: 1163200 734.464 59.9067 166.829 150.882 949.448 -209.589 141.912 -94.6913 -1293.36 PRESSAVG: 1163200 625.397 19.5492 -51.9738 19.5492 735.584 -9.35601 -51.6575 -12.3172 -1376.62 GPRESSAVG: 1163200 630.226 15.9753 -68.135 27.0037 741.974 -3.37842 -43.389 -11.4764 -1385.25 ENERGY: 1163200 6484.2172 12279.1757 4927.3694 249.5934 -113846.4585 1322.6687 2.2317 0.0000 35196.8275 -53384.3750 308.3727 -88581.2025 -53204.4955 308.6311 -11972.4509 130.1833 454843.4662 -5.2134 -4.3498 SMD 1163300 -14.2766 -8.53159 -6.00522 0 0 -86.7712 PRESSURE: 1163300 -11707.1 269.35 29.385 269.35 -11867.7 -180.898 30.0625 -183.515 -14294.2 GPRESSURE: 1163300 293.703 134.006 -112.953 121.218 305.097 149.277 -134.075 -39.3116 -2155.63 PRESSAVG: 1163300 643.5 128.033 85.845 128.033 772.98 -98.5212 84.3245 -101.68 -1363.66 GPRESSAVG: 1163300 643.796 128.259 87.0799 123.132 771.95 -110.98 71.8716 -92.286 -1356.19 ENERGY: 1163300 6390.9224 12324.0652 4967.9255 245.5171 -113524.8832 1080.4104 1.5329 0.0000 35071.2059 -53443.3038 307.2721 -88514.5097 -53257.2884 308.3157 -12623.0123 -518.9422 456464.3875 17.6066 19.8511 SMD 1163400 -14.1974 -8.95619 -6.48611 0 -0 79.9403 PRESSURE: 1163400 -11526.5 127.405 54.8692 127.405 -10943.3 -46.4471 51.1412 -46.8819 -13111.5 GPRESSURE: 1163400 845.335 58.3479 200.915 -86.8725 1197.69 -60.9808 -146.206 51.2944 -967.419 PRESSAVG: 1163400 652.813 94.9052 27.9727 94.9052 764.871 25.8008 27.1429 22.5675 -1458.01 GPRESSAVG: 1163400 651.585 92.2354 31.7662 100.279 768.074 24.602 30.3923 10.2293 -1464.21 ENERGY: 1163400 6368.5916 12162.7501 4971.6170 256.9988 -113697.4972 1411.3895 0.8761 0.0000 34937.8367 -53587.4375 306.1036 -88525.2742 -53402.2387 308.1283 -11860.4455 358.5341 454808.5649 -13.4425 -14.8518 SMD 1163500 -14.4834 -8.50673 -6.66086 0 -0 140.298 PRESSURE: 1163500 -12247.1 30.1764 67.7391 30.1764 -11410.5 37.2953 73.5632 28.5295 -13690.4 GPRESSURE: 1163500 -11.7845 5.19534 128.889 -9.76681 492.368 -76.2841 77.7809 -60.8174 -1901.28 PRESSAVG: 1163500 537.795 44.3774 40.3521 44.3774 774.862 -136.451 39.5688 -142.283 -1360.17 GPRESSAVG: 1163500 542.791 49.9996 43.1388 33.1398 767.441 -134.539 41.6331 -132.046 -1359.22 ENERGY: 1163500 6462.4870 12174.8400 4953.0943 244.5825 -113728.9050 1303.1306 0.8216 0.0000 34989.8186 -53600.1303 306.5590 -88589.9489 -53417.0284 307.3688 -12449.3383 -473.5664 456474.5401 -15.8389 -16.3307 SMD 1163600 -14.283 -8.48239 -6.17886 0 0 -27.4943 PRESSURE: 1163600 -12002.9 -159.993 -300.243 -159.993 -11883.6 14.6164 -301.261 10.3038 -13604.6 GPRESSURE: 1163600 466.249 -312.24 -263.633 -243.068 309.049 51.5667 -145.806 -44.2559 -1474.49 PRESSAVG: 1163600 553.498 -1.3023 115.77 -1.3023 807.762 17.3487 118.139 6.80578 -1375.45 GPRESSAVG: 1163600 549.003 -6.56301 121.205 10.9047 810.923 23.2721 125.717 7.45599 -1369.66 ENERGY: 1163600 6418.8218 12175.2735 4966.5746 230.5974 -113907.5090 1356.1748 1.2364 0.0000 35279.8163 -53479.0144 309.0998 -88758.8306 -53291.4592 307.8671 -12497.0326 -233.0647 455883.2574 -4.7303 -3.2463 SMD 1163700 -14.4194 -8.90809 -5.58693 0 0 -233.475 PRESSURE: 1163700 -11270.2 128.275 -47.7096 128.275 -11399.3 -157.231 -43.534 -165.943 -13785.7 GPRESSURE: 1163700 811.285 -66.8969 -193.338 88.1966 970.853 28.6324 -136.809 42.3497 -1434.96 PRESSAVG: 1163700 569.733 -92.2071 27.3775 -92.2071 687.484 9.75691 27.5936 4.44713 -1228.46 GPRESSAVG: 1163700 555.164 -90.0505 10.5763 -89.7407 694.274 9.73437 19.9527 -6.31302 -1231.45 ENERGY: 1163700 6395.0850 12159.3746 4960.8860 251.9978 -113750.9550 1376.4633 2.2685 0.0000 35196.7992 -53408.0806 308.3725 -88604.8798 -53228.0243 308.1410 -12151.7210 115.7269 455333.3950 9.5873 5.9972 SMD 1163800 -14.3932 -8.92468 -5.70279 0 0 -193.571 PRESSURE: 1163800 -12064.2 -15.1389 -88.006 -15.1389 -12045.8 -609.384 -75.373 -617.596 -14215.5 GPRESSURE: 1163800 219.383 46.8415 17.5905 107.687 132.381 -278.072 292.846 -123.989 -1941.7 PRESSAVG: 1163800 576.445 75.5358 62.5502 75.5358 837.336 -139.641 72.125 -145.427 -1390.18 GPRESSAVG: 1163800 585.009 82.3211 69.2695 69.3207 828.961 -143.994 80.7838 -133.114 -1388.76 ENERGY: 1163800 6357.6205 12296.2750 4958.0707 249.6742 -113389.9602 994.4896 2.7934 0.0000 35091.3145 -53439.7224 307.4483 -88531.0368 -53256.3255 308.5449 -12775.1805 -529.9799 455901.6093 7.8681 8.4031 SMD 1163900 -14.3142 -9.12328 -6.35865 0 -0 33.9248 PRESSURE: 1163900 -11501.4 -67.7135 240.059 -67.7135 -11225.5 -661.611 247.263 -676.433 -13488.8 GPRESSURE: 1163900 707.113 -80.2551 188.846 120.368 961.747 -220.888 155.665 -190.222 -1228.84 PRESSAVG: 1163900 561.424 28.679 115.86 28.679 780.881 -184.227 125.357 -197.48 -1388.28 GPRESSAVG: 1163900 561.997 19.0734 115.019 31.1764 782.098 -183.449 128.76 -202.488 -1384.49 ENERGY: 1163900 6403.9294 12294.4042 4986.4245 251.0478 -113568.0653 1307.5882 2.5259 0.0000 34925.3748 -53396.7705 305.9944 -88322.1452 -53215.4919 307.8699 -12071.9084 146.6725 455399.6938 -15.3255 -13.4645 SMD 1164000 -14.5376 -9.29481 -7.11476 0 -0 296.245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1164000 -12152.6 -134.632 553.191 -134.632 -11406 -459.387 556.652 -479.869 -13456.5 GPRESSURE: 1164000 461.614 -7.98753 450.09 -69.6136 923.092 -214.806 470.017 -391.052 -1408.37 PRESSAVG: 1164000 600.64 -52.7963 101.489 -52.7963 908.147 -187.168 105.787 -206.109 -1486.4 GPRESSAVG: 1164000 597.758 -42.6062 100.052 -56.0997 913.385 -191.122 88.7756 -201.945 -1486.33 TIMING: 1164000 CPU: 26572.7, 0.0228881/step Wall: 26572.7, 0.0228881/step, 30.7463 hours remaining, 176.097656 MB of memory 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 6451.2581 12217.2821 4973.1057 253.1393 -113498.0352 1283.1227 3.5157 0.0000 35014.6898 -53301.9219 306.7769 -88316.6117 -53124.5476 308.8101 -12338.3544 -7.8880 455120.3214 7.4629 8.2713 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 -14.7251 -8.99349 -6.70681 0 -0 154.176 PRESSURE: 1164100 -11625.9 47.5809 365.295 47.5809 -11413.2 4.33901 369.899 -9.55288 -12977.1 GPRESSURE: 1164100 559.911 186.813 459.64 -33.0403 852.25 17.6087 428.171 -73.9629 -972.906 PRESSAVG: 1164100 601.352 -66.0126 104.055 -66.0126 731.107 1.24182 107.428 -14.0133 -1383.19 GPRESSAVG: 1164100 611.202 -71.1496 108.4 -71.9866 723.36 -2.50048 116.16 -10.8602 -1386.11 ENERGY: 1164100 6386.2418 12321.6075 4962.1787 234.0939 -113654.7510 1258.9904 2.8914 0.0000 35147.7009 -53341.0465 307.9423 -88488.7474 -53154.8381 308.2377 -12005.3891 146.4181 455360.5344 -16.9110 -17.1842 SMD 1164200 -14.2067 -8.6002 -5.28273 0 0 -340.888 PRESSURE: 1164200 -11553.1 2.64216 144.539 2.64216 -11628.9 28.478 152.097 12.4722 -13708 GPRESSURE: 1164200 649.493 -9.25781 254.8 -62.7708 709.157 50.2878 150.553 -54.3517 -1284.84 PRESSAVG: 1164200 496.549 -32.5823 179.322 -32.5823 793.844 -51.2264 185.455 -67.95 -1299.62 GPRESSAVG: 1164200 491.436 -39.1632 180.602 -16.0252 799.27 -49.5087 188.437 -67.8135 -1297.44 ENERGY: 1164200 6421.5391 12252.2909 4900.8168 245.5101 -113930.3378 1515.9347 2.4099 0.0000 35176.3294 -53415.5070 308.1931 -88591.8364 -53227.7231 308.1941 -12296.6593 24.6041 455641.0736 -3.0746 -2.2435 LDB: ============= START OF LOAD BALANCING ============== 26585.9 LDB: ============== END OF LOAD BALANCING =============== 26585.9 SMD 1164300 -13.9303 -9.16255 -4.56445 0 0 -590.762 PRESSURE: 1164300 -11766.5 -61.3908 -1.14874 -61.3908 -12149.2 101.048 17.5431 85.075 -14218.4 GPRESSURE: 1164300 290.697 -78.7809 8.30513 -1.83537 397.549 104.008 123.754 -143.373 -1681.02 PRESSAVG: 1164300 558.598 -35.4712 64.5646 -35.4712 799.08 -10.1655 79.464 -27.0935 -1368.63 GPRESSAVG: 1164300 553.036 -27.4353 80.5049 -38.4419 804.681 -7.00716 71.6347 -38.0032 -1365.2 ENERGY: 1164300 6320.3475 12300.6458 4910.4376 243.1176 -113635.0999 1388.4725 1.9642 0.0000 35002.1440 -53467.9707 306.6670 -88470.1147 -53278.9115 307.6369 -12711.3961 -330.9258 456637.4578 -3.6518 -2.4936 LDB: ============= START OF LOAD BALANCING ============== 26588.2 LDB: TIME 26588.2 LOAD: AVG 1.55939 MAX 1.62437 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28157 LDB: TIME 26588.2 LOAD: AVG 1.55939 MAX 1.62437 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28157 LDB: ============== END OF LOAD BALANCING =============== 26588.2 SMD 1164400 -14.1757 -8.4324 -5.40382 0 0 -299.518 PRESSURE: 1164400 -11590.1 -100.892 24.4512 -100.892 -11658 80.0979 40.2327 58.3056 -14285.7 GPRESSURE: 1164400 857.493 -254.776 227.646 -44.8617 692.392 37.4069 163.39 -37.9267 -1584.55 PRESSAVG: 1164400 544.773 -100.568 142.024 -100.568 707.108 -123.262 159.038 -138.867 -1287.4 GPRESSAVG: 1164400 551.235 -107.082 126.438 -101.231 698.465 -123.205 156.354 -131.305 -1287.69 ENERGY: 1164400 6354.3396 12134.2478 4960.5035 245.3051 -113447.2092 1157.6230 2.8724 0.0000 35223.2442 -53369.0735 308.6042 -88592.3177 -53177.4210 308.1476 -12511.2620 -11.5562 454849.9095 -11.8407 -12.6648 SMD 1164500 -13.8763 -7.70196 -6.68336 0 -0 144.642 PRESSURE: 1164500 -11675.9 71.8616 39.8423 71.8616 -11294.9 167.35 54.5293 158.966 -14405.8 GPRESSURE: 1164500 477.206 24.7786 128.391 -87.8731 758.682 89.7233 -9.58295 112.992 -1736.99 PRESSAVG: 1164500 625.604 -55.6616 73.6266 -55.6616 722.976 4.87808 88.2694 -11.1498 -1326.62 GPRESSAVG: 1164500 622.509 -50.976 80.5048 -66.9068 719.152 6.46956 88.5647 -7.65783 -1333.29 ENERGY: 1164500 6383.6773 12267.3664 4956.7573 258.0043 -113467.7744 1051.8705 1.4989 0.0000 35218.3493 -53330.2505 308.5613 -88548.5998 -53143.7511 308.3325 -12458.8596 -167.0346 455735.5299 7.3209 2.7886 SMD 1164600 -14.4836 -8.53488 -5.59958 0 0 -232.205 PRESSURE: 1164600 -11526.8 55.8898 118.346 55.8898 -12004.9 -79.0516 136.94 -97.5167 -13788.6 GPRESSURE: 1164600 575.594 108.46 190.066 50.2505 423.773 -21.6872 212.017 -155.691 -1502.45 PRESSAVG: 1164600 645.184 -18.8252 152.765 -18.8252 786.073 -3.50059 169.991 -16.6179 -1356.01 GPRESSAVG: 1164600 645.92 -18.0328 141.836 -8.75393 791.722 -2.39927 175.214 -25.7163 -1360.14 ENERGY: 1164600 6442.3314 12277.8135 4974.0511 244.8217 -113629.4517 1225.8349 1.8722 0.0000 35098.6522 -53364.0747 307.5126 -88462.7269 -53179.2028 308.5083 -12440.1032 -167.6958 456182.2267 25.0835 25.8349 SMD 1164700 -14.3813 -9.56922 -5.19296 0 0 -373.812 PRESSURE: 1164700 -11711.3 30.8798 -247.169 30.8798 -11784 47.4971 -230.266 28.0936 -13511.3 GPRESSURE: 1164700 531.202 59.9539 -283.357 79.7376 716.076 97.1475 -228.016 -71.9545 -1428.47 PRESSAVG: 1164700 542.696 -38.001 54.5227 -38.001 770.039 20.5579 73.1726 0.283727 -1387.3 GPRESSAVG: 1164700 541.983 -38.019 63.075 -44.7143 776.914 18.6989 70.3015 -3.13286 -1376.99 ENERGY: 1164700 6334.3890 12183.9498 4979.8809 247.1411 -113727.6955 1295.5935 2.2451 0.0000 35252.0546 -53432.4415 308.8566 -88684.4961 -53246.3208 308.5845 -12335.5450 -60.3970 454929.7620 -24.8540 -19.3633 SMD 1164800 -14.3772 -9.03129 -5.55589 0 0 -248.079 PRESSURE: 1164800 -12408.6 -588.468 42.1783 -588.468 -11161.9 -88.6591 65.3222 -112.676 -13904.8 GPRESSURE: 1164800 96.4135 -273.274 -105.833 -394.175 777.453 -32.0399 226.039 -54.4377 -1652.84 PRESSAVG: 1164800 597.001 -88.1568 82.1696 -88.1568 893.826 -12.9716 103.381 -33.9136 -1440.41 GPRESSAVG: 1164800 596.505 -77.5556 81.544 -79.7063 884.828 -9.63973 101.243 -26.6173 -1446.86 ENERGY: 1164800 6364.8781 12293.4343 4911.5607 263.5414 -113530.0977 1081.7720 3.6651 0.0000 35197.5946 -53413.6514 308.3794 -88611.2461 -53221.7190 308.6532 -12491.7623 -259.6568 455349.5360 16.8057 11.4918 SMD 1164900 -13.8247 -8.82288 -6.92619 0 -0 227.611 PRESSURE: 1164900 -11609.4 -32.0569 -201.626 -32.0569 -10500.7 -46.7453 -191.81 -73.4884 -13358.2 GPRESSURE: 1164900 917.574 52.606 -187.772 153.912 1283.63 -172.701 -211.194 -210.884 -1000.14 PRESSAVG: 1164900 539.434 -28.4527 56.3881 -28.4527 813.11 -102.262 70.4596 -127.34 -1434.65 GPRESSAVG: 1164900 549.059 -28.7141 55.3745 -37.4017 805.305 -108.741 75.9613 -123.027 -1437.56 ENERGY: 1164900 6436.3322 12294.7040 4992.4657 239.8470 -113621.9460 1212.3648 4.9839 0.0000 35174.7449 -53266.5036 308.1792 -88441.2485 -53084.6698 308.3283 -11822.7427 400.3547 454975.4690 -27.3672 -27.7327 SMD 1165000 -14.1183 -8.97108 -6.91013 0 -0 221.684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1165000 -11042.4 15.5818 230.24 15.5818 -10811.9 98.2216 231.385 76.9274 -13364.5 GPRESSURE: 1165000 1078.85 249.336 260.906 -19.4551 1051.2 86.917 283.115 65.7065 -1220.46 PRESSAVG: 1165000 607.529 -63.7525 141.324 -63.7525 803.315 43.4855 148.545 15.6267 -1423.98 GPRESSAVG: 1165000 601.598 -79.9778 138.455 -54.854 812.413 51.3167 141.069 1.45739 -1421.86 TIMING: 1165000 CPU: 26595.5, 0.0228155/step Wall: 26595.5, 0.0228155/step, 30.6425 hours remaining, 176.097656 MB of memory 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 6390.7933 12335.0907 5047.0280 226.8935 -113665.7856 1284.1486 5.2859 0.0000 35141.5423 -53235.0034 307.8883 -88376.5457 -53051.8704 308.4709 -11739.6218 303.1988 454105.5045 -4.3771 -2.6174 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 -13.9496 -9.10337 -6.04291 0 0 -79.932 PRESSURE: 1165100 -11982.7 330.081 366.979 330.081 -11293.2 205.595 373.384 179.524 -13257.5 GPRESSURE: 1165100 546.335 240.026 446.853 129.07 726.472 122.6 302.985 51.1499 -1205.94 PRESSAVG: 1165100 649.683 78.1937 51.3736 78.1937 780.19 -15.5329 54.8447 -36.3318 -1345.68 GPRESSAVG: 1165100 656.712 82.8232 50.839 74.1738 781.581 -15.0827 48.7128 -30.1794 -1349.65 ENERGY: 1165100 6409.8950 12176.8888 4991.7305 252.2706 -113766.1174 1393.1074 3.9160 0.0000 35331.2353 -53207.0738 309.5503 -88538.3091 -53023.1005 309.3297 -12177.7798 22.2878 454959.4973 28.0631 29.5465 SMD 1165200 -13.6711 -9.042 -5.93277 0 0 -118.543 PRESSURE: 1165200 -11613.8 -125.083 265.923 -125.083 -11186 210.88 274.097 209.577 -13416 GPRESSURE: 1165200 796.095 -53.6927 145.054 25.5039 1009.31 134.557 225.925 88.7908 -1146.78 PRESSAVG: 1165200 472.977 26.3277 150.775 26.3277 779.505 -69.0365 159.075 -85.3233 -1285.46 GPRESSAVG: 1165200 463.484 32.2045 154.756 22.4522 780.865 -69.6687 163.105 -80.7277 -1275.4 ENERGY: 1165200 6402.3311 12203.8956 4997.5998 259.2219 -113581.9822 1276.0627 2.7106 0.0000 35193.3904 -53246.7700 308.3426 -88440.1604 -53059.6573 309.1290 -12071.9523 219.5426 455831.5515 -10.9941 -10.3499 SMD 1165300 -14.2392 -9.15746 -6.08774 0 0 -65.0541 PRESSURE: 1165300 -11980.9 -291.688 151.197 -291.688 -11378.3 -430.714 158.919 -434.486 -12797.4 GPRESSURE: 1165300 602.754 -56.8967 91.8685 27.1747 1060.29 -173.3 277.755 -419.83 -792.902 PRESSAVG: 1165300 602.032 -17.3892 123.79 -17.3892 689.66 23.0184 132.856 19.0284 -1257.57 GPRESSAVG: 1165300 603.161 -18.318 112.174 -12.2745 689.791 18.0362 142.145 21.353 -1265.46 ENERGY: 1165300 6350.1471 12204.6584 4986.4000 243.0127 -113466.2709 1332.2921 1.7892 0.0000 35105.8419 -53242.1297 307.5756 -88347.9715 -53053.8781 308.8394 -12052.2082 290.0479 455325.5877 11.3756 9.1652 SMD 1165400 -14.344 -8.91542 -6.32658 0 -0 17.5708 PRESSURE: 1165400 -11299.3 155.633 -23.7158 155.633 -11743.3 -143.114 -19.5662 -145.407 -13624.7 GPRESSURE: 1165400 895.41 17.5398 -111.679 44.7051 736.077 16.1957 -132.404 39.5014 -1235.81 PRESSAVG: 1165400 698.446 49.5978 118.664 49.5978 711.322 -90.2364 123.024 -93.6861 -1327.84 GPRESSAVG: 1165400 696.411 44.3468 120.175 46.7661 711.506 -83.7549 119.061 -89.9612 -1329.97 ENERGY: 1165400 6482.6404 12145.1663 4978.0957 247.7402 -113966.4979 1527.4920 1.8346 0.0000 35257.7214 -53325.8072 308.9062 -88583.5286 -53141.5439 308.0414 -12222.4534 131.8931 455538.3623 27.3104 25.9815 SMD 1165500 -14.194 -9.04766 -6.02589 0 0 -87.235 PRESSURE: 1165500 -12041.8 101.189 16.1434 101.189 -11575.1 -133.333 23.9831 -133.816 -13603.7 GPRESSURE: 1165500 323.757 40.4102 30.541 217.832 608.411 64.2169 94.3127 183.799 -1410.75 PRESSAVG: 1165500 529.855 104.073 35.9643 104.073 732.669 -111.387 40.2517 -110.772 -1294.41 GPRESSAVG: 1165500 530.184 97.4769 37.5438 108.925 729.037 -116.473 37.2538 -117.515 -1291.56 ENERGY: 1165500 6390.8482 12282.5068 4969.8416 268.7657 -113405.7483 1124.0379 1.8489 0.0000 35051.0566 -53316.8426 307.0956 -88367.8992 -53128.2110 308.5918 -12406.8856 -159.5289 456622.7591 -10.6299 -10.7781 SMD 1165600 -13.8779 -9.30245 -5.59755 0 0 -236.386 PRESSURE: 1165600 -11409.1 94.1501 365.727 94.1501 -11546.2 -203.694 378.374 -209.105 -13430.9 GPRESSURE: 1165600 701.529 13.1288 395.746 74.8902 777.889 -49.26 333.388 -87.1634 -1219.04 PRESSAVG: 1165600 551.815 -4.2611 93.2843 -4.2611 758.99 -145.905 103.592 -149.592 -1292.08 GPRESSAVG: 1165600 546.752 -6.82986 99.8618 -7.79692 750.95 -145.881 107.317 -157.388 -1290.75 ENERGY: 1165600 6505.4665 12353.0590 4987.6745 236.2465 -113531.7689 1112.8165 1.9688 0.0000 35101.8832 -53232.6539 307.5409 -88334.5371 -53053.0240 308.6283 -12128.7268 86.7918 456011.0793 6.2405 2.3180 SMD 1165700 -13.8291 -8.76882 -5.93899 0 0 -118.117 PRESSURE: 1165700 -11607.7 314.18 9.76724 314.18 -11291 -78.0899 17.2846 -80.2692 -13343.5 GPRESSURE: 1165700 716.641 167.523 -149.627 205.533 860.932 -110.243 68.1774 -238.697 -1129.01 PRESSAVG: 1165700 671.723 -26.2269 96.8418 -26.2269 683.223 -156.487 109.538 -162.75 -1384.94 GPRESSAVG: 1165700 678.515 -13.7894 91.217 -18.8119 692.057 -161.496 103.66 -163.946 -1388.34 ENERGY: 1165700 6506.8869 12294.6905 4980.6396 254.2530 -113924.7833 1524.7812 1.5445 0.0000 35130.7491 -53231.2385 307.7938 -88361.9877 -53052.4439 308.9258 -12080.7093 149.5203 455170.6765 -9.9991 -5.9243 SMD 1165800 -14.3788 -8.73071 -6.71307 0 -0 150.447 PRESSURE: 1165800 -11412 -67.2513 46.3867 -67.2513 -11323.1 168.973 43.9482 168.926 -13370.4 GPRESSURE: 1165800 656.676 -206.158 15.9994 -169.828 909.263 115.507 -58.0462 149.287 -1306.13 PRESSAVG: 1165800 568.854 8.46294 -3.66115 8.46294 769.046 8.08724 -1.40877 7.527 -1391.68 GPRESSAVG: 1165800 560.375 7.01949 0.486717 6.89884 777.2 7.09366 -1.63426 18.7388 -1392.65 ENERGY: 1165800 6374.1186 12408.7215 4897.5496 257.1935 -113401.6621 1133.5971 1.8343 0.0000 35143.0367 -53185.6108 307.9014 -88328.6475 -53002.7850 309.0069 -12035.1629 86.6032 455904.1385 -17.9274 -18.3573 SMD 1165900 -14.5087 -8.93824 -6.54669 0 -0 92.3007 PRESSURE: 1165900 -11680.4 -109.22 -145.023 -109.22 -11708.6 -186.898 -151.91 -188.431 -13697.7 GPRESSURE: 1165900 619.487 -242.406 -168.324 -172.188 609.124 -35.0194 -231.457 -362.902 -1661.92 PRESSAVG: 1165900 726.603 -31.7128 -2.83237 -31.7128 804.259 -60.173 -9.77007 -58.3783 -1473.54 GPRESSAVG: 1165900 734.905 -27.5991 -2.44637 -32.8985 790.236 -51.7827 -2.59207 -58.4814 -1473.59 ENERGY: 1165900 6424.6101 12261.6281 4923.6247 264.9741 -113645.1295 1249.0022 2.3051 0.0000 35359.9526 -53159.0325 309.8019 -88518.9851 -52972.7366 308.6728 -12362.2718 -144.4372 455522.3840 19.1083 17.1823 SMD 1166000 -14.0234 -9.19157 -5.95178 0 0 -114.715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1166000 -11234.7 44.5473 -81.2372 44.5473 -11737.3 -131.939 -74.4681 -127.201 -13621.7 GPRESSURE: 1166000 958.42 36.1771 53.3416 -21.0538 687.934 -239.561 -67.0519 -140.815 -1468.17 PRESSAVG: 1166000 730.159 -38.038 -26.7406 -38.038 513.355 5.9861 -27.1161 7.19061 -1282.48 GPRESSAVG: 1166000 724.137 -32.7367 -32.6259 -36.4013 522.029 4.47627 -16.2726 2.50121 -1278.71 TIMING: 1166000 CPU: 26618.4, 0.0229143/step Wall: 26618.4, 0.0229143/step, 30.7688 hours remaining, 176.097656 MB of memory 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 6449.1262 12452.0333 4915.5176 267.3358 -113591.1805 1291.3752 1.3820 0.0000 35122.6669 -53091.7436 307.7230 -88214.4105 -52907.7312 309.2952 -12197.9119 59.3960 455647.7478 -12.9902 -10.8475 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 -14.183 -9.26534 -6.03874 0 0 -84.8544 PRESSURE: 1166100 -10628.4 -165.938 134.072 -165.938 -11249.3 116.835 140.335 116.8 -13611.2 GPRESSURE: 1166100 1010.92 79.9559 258.277 -56.078 1094.1 -69.7831 299.38 -24.6091 -1405.67 PRESSAVG: 1166100 682.097 -21.598 -12.1998 -21.598 643.598 -57.8979 -6.3902 -55.7932 -1390.32 GPRESSAVG: 1166100 685.78 -30.6259 -1.40223 -23.5581 645.605 -54.9451 -11.3836 -67.8296 -1387.03 ENERGY: 1166100 6416.2456 12240.2780 4918.5460 268.6713 -113420.5462 1147.8251 2.6432 0.0000 35300.2481 -53126.0889 309.2788 -88426.3370 -52937.1907 308.7532 -11829.6428 233.1160 455222.7247 -21.5423 -18.5472 SMD 1166200 -14.3093 -9.10254 -6.67815 0 -0 136.924 PRESSURE: 1166200 -11286.5 96.5094 88.7271 96.5094 -11394 81.7264 107.002 80.4559 -14032.7 GPRESSURE: 1166200 638.18 211.964 107.423 111.136 491.506 100.03 177.267 113.691 -1619.32 PRESSAVG: 1166200 678.246 46.4715 98.7376 46.4715 630.194 6.67842 111.921 6.04408 -1352.62 GPRESSAVG: 1166200 671.133 49.1752 90.9755 40.6439 632.279 5.54794 111.876 11.4247 -1348.84 ENERGY: 1166200 6378.0411 12319.9624 4886.2551 245.8508 -113471.3772 1224.9388 4.1307 0.0000 35354.7217 -53057.4765 309.7561 -88412.1982 -52880.3631 310.3492 -12237.7043 -163.2114 454753.3670 -14.7268 -15.1415 SMD 1166300 -13.7621 -9.13732 -6.57461 0 -0 100.609 PRESSURE: 1166300 -12077 -291.402 279.57 -291.402 -12189 -173.886 294.72 -176.879 -14051 GPRESSURE: 1166300 428.829 -240.065 182.832 -215.974 328.014 -48.873 258.021 -192.383 -1614.35 PRESSAVG: 1166300 699.942 -46.5433 74.4739 -46.5433 731.719 -11.704 90.038 -12.4743 -1384.35 GPRESSAVG: 1166300 710.416 -56.8234 71.5149 -43.9248 727.4 -14.4804 84.7166 0.206199 -1383.48 ENERGY: 1166300 6501.0983 12274.0629 4970.7471 244.1363 -113324.3293 1053.2427 3.2525 0.0000 35289.8996 -52987.8899 309.1882 -88277.7895 -52808.8732 309.6289 -12772.3385 -285.8344 455510.2067 15.7712 18.1127 SMD 1166400 -13.5676 -9.47828 -5.72764 0 0 -193.971 PRESSURE: 1166400 -11784 117.151 233.914 117.151 -11646.7 -115.784 243.024 -120.311 -13440 GPRESSURE: 1166400 552.123 132.582 239.265 -113.052 834.378 -128.413 -11.5543 -15.7326 -1386.26 PRESSAVG: 1166400 667.569 43.6322 152.372 43.6322 634.197 13.8544 162.92 8.39511 -1234.34 GPRESSAVG: 1166400 665.894 35.8796 157.147 42.1148 635.866 13.644 151.523 9.54645 -1239.24 ENERGY: 1166400 6455.4568 12232.4311 4979.5473 241.8460 -113441.4678 1320.4588 2.5235 0.0000 35235.5579 -52973.6465 308.7120 -88209.2044 -52786.8106 309.3433 -12290.2270 0.0805 455652.4313 22.4751 20.8387 SMD 1166500 -13.9801 -8.77258 -5.58512 0 0 -243.83 PRESSURE: 1166500 -10968.8 4.53695 -38.7691 4.53695 -12145.6 -345.57 -27.837 -348.325 -13407.1 GPRESSURE: 1166500 968.046 107.9 -82.4179 -18.5632 642.149 -257.852 -137.97 -276.754 -1217.57 PRESSAVG: 1166500 737.194 -36.2629 71.7671 -36.2629 658.582 -144.447 81.8447 -149.074 -1379.38 GPRESSAVG: 1166500 731.532 -12.9305 66.6135 -36.3741 660.566 -144.734 82.9393 -165.659 -1380.5 ENERGY: 1166500 6379.6815 12179.6410 4940.1503 252.7462 -113180.1942 1179.5768 2.1894 0.0000 35227.1402 -53019.0688 308.6383 -88246.2089 -52834.7162 308.9775 -12173.8216 130.8749 455917.3238 5.4663 3.8676 SMD 1166600 -13.2032 -8.79819 -5.83598 0 0 -157.031 PRESSURE: 1166600 -11930.1 55.2801 -123.229 55.2801 -12250.2 -214.829 -117.011 -214.684 -13068 GPRESSURE: 1166600 504.959 -165.478 -49.5623 -18.3961 537.83 -139.903 -37.1544 -48.1569 -878.497 PRESSAVG: 1166600 655.21 10.4485 67.0565 10.4485 642.736 -125.077 75.4879 -124.047 -1264.4 GPRESSAVG: 1166600 649.696 -5.55093 77.0353 9.51173 639.993 -122.839 74.7323 -111.544 -1261.31 ENERGY: 1166600 6502.1236 12220.8549 4917.6357 248.5918 -113324.8696 1219.4663 1.7328 0.0000 35109.5994 -53104.8651 307.6085 -88214.4645 -52924.5238 308.3434 -12416.1014 54.7640 454872.2847 11.1836 9.4605 SMD 1166700 -13.7801 -9.14617 -5.80271 0 0 -168.933 PRESSURE: 1166700 -10781.1 -117.54 -29.2433 -117.54 -11484.4 -116.54 -27.5141 -118.912 -13098.6 GPRESSURE: 1166700 1289.64 -233.887 80.8163 -108.337 878.58 57.65 58.5448 59.3735 -1170.74 PRESSAVG: 1166700 749.253 -11.5722 30.4459 -11.5722 623.889 -24.0912 34.3051 -24.0745 -1324.72 GPRESSAVG: 1166700 752.194 -2.50728 31.3011 -18.9674 621.532 -15.3959 45.9004 -27.9527 -1327.39 ENERGY: 1166700 6348.9603 12235.0781 4909.8152 257.0379 -113354.1408 1265.0835 1.5263 0.0000 35272.4022 -53064.2372 309.0349 -88336.6394 -52879.7798 309.3445 -11788.0415 332.4923 455230.0090 16.1416 15.4448 SMD 1166800 -14.0916 -9.3007 -5.99245 0 0 -103.368 PRESSURE: 1166800 -11269.5 11.3469 400.935 11.3469 -12089.7 -308.39 405.294 -315.263 -12532.8 GPRESSURE: 1166800 545.905 47.0289 344.191 80.8265 333.686 -136.982 97.2654 -140.811 -823.885 PRESSAVG: 1166800 634.751 20.6208 156.679 20.6208 597.778 -122.333 161.194 -126.129 -1370.05 GPRESSAVG: 1166800 641.795 20.9434 147.277 30.4626 593.606 -128.113 158.598 -132.951 -1370.51 ENERGY: 1166800 6260.2235 12252.6714 4974.5258 249.8048 -113028.7582 924.9036 1.4500 0.0000 35293.8435 -53071.3356 309.2227 -88365.1792 -52882.0706 309.6744 -11964.0083 18.5687 456334.0281 -45.8394 -45.0360 SMD 1166900 -13.9736 -9.31841 -6.09894 0 0 -66.7197 PRESSURE: 1166900 -11489.4 -0.842055 62.3649 -0.842055 -11830.9 -350.752 61.5192 -361.732 -13533.1 GPRESSURE: 1166900 528.047 -62.2974 -0.611426 14.8397 640.177 -238.037 -135.771 -93.9821 -1410.84 PRESSAVG: 1166900 704.087 -51.0092 124.868 -51.0092 555.79 -66.6692 124.193 -73.0447 -1267 GPRESSAVG: 1166900 701.031 -51.7055 132.137 -46.3164 564.817 -75.7268 127.211 -70.3176 -1260.39 ENERGY: 1166900 6338.2549 12218.9823 5008.8022 250.3198 -113373.1263 1210.0291 2.3987 0.0000 35220.4556 -53123.8838 308.5797 -88344.3393 -52932.7629 308.2045 -12284.4501 -80.8731 455558.0355 -2.3757 1.8178 SMD 1167000 -13.8514 -8.89083 -6.26094 0 0 -10.7892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1167000 -11923.7 -23.2801 279.961 -23.2801 -11977.4 -44.1596 281.748 -59.8175 -13309.1 GPRESSURE: 1167000 406.195 -44.7779 9.89452 61.9887 273.557 -204.771 222.132 -289.973 -1235.25 PRESSAVG: 1167000 604.312 -27.2656 35.8361 -27.2656 593.989 -63.4682 36.334 -78.3302 -1208.43 GPRESSAVG: 1167000 604.213 -25.1697 22.6204 -23.1596 593.904 -54.9617 36.484 -65.4808 -1207.59 TIMING: 1167000 CPU: 26641.5, 0.023083/step Wall: 26641.5, 0.023083/step, 30.9889 hours remaining, 176.097656 MB of memory 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 6443.7368 12187.6339 5013.7515 231.7787 -113350.9436 1254.5070 1.4438 0.0000 35219.5452 -52998.5467 308.5718 -88218.0919 -52817.8443 308.4977 -12403.4252 -185.1673 455402.6199 -3.3751 -3.1579 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 -13.9279 -8.57156 -6.35553 0 -0 21.7218 PRESSURE: 1167100 -11840.1 -29.7926 29.5975 -29.7926 -12091.6 126.056 34.7188 118.887 -13673.3 GPRESSURE: 1167100 358.607 -7.73287 108.559 53.0486 236.905 44.2719 82.1003 107.156 -1744.23 PRESSAVG: 1167100 659.561 -110.613 55.4739 -110.613 652.991 2.75788 59.8663 -7.3284 -1250.11 GPRESSAVG: 1167100 655.511 -106.394 58.9691 -121.66 643.57 7.17583 51.2019 -18.6723 -1254.65 ENERGY: 1167100 6471.9530 12320.4526 5030.6616 242.2823 -112972.5915 1013.4488 2.1615 0.0000 34850.1986 -53041.4331 305.3358 -87891.6317 -52863.5527 309.2419 -12534.9732 -382.9051 456204.9219 20.8156 14.8108 SMD 1167200 -13.8383 -8.71974 -6.06451 0 0 -79.7223 PRESSURE: 1167200 -11706.4 -310.801 -14.535 -310.801 -11371 410.607 -19.4931 410.299 -13456.1 GPRESSURE: 1167200 717.883 -146.572 -3.16863 -190.602 890.37 374.889 79.1992 377.371 -1240.31 PRESSAVG: 1167200 719.831 -54.8757 104.248 -54.8757 617.715 45.3223 101.578 40.3959 -1352.96 GPRESSAVG: 1167200 731.748 -61.0114 110.344 -47.5987 626.743 44.8637 101.967 36.7432 -1356.85 ENERGY: 1167200 6506.6452 12252.7274 5003.9746 236.8130 -113511.3693 1371.0051 1.8642 0.0000 35161.5354 -52976.8044 308.0635 -88138.3398 -52797.2673 308.7378 -12177.8298 122.6470 455524.6495 -5.1395 0.5457 SMD 1167300 -14.1694 -8.62298 -5.84194 0 0 -157.392 PRESSURE: 1167300 -11681.1 -410.979 148.413 -410.979 -10833.4 -63.2527 156.983 -67.0195 -13201.1 GPRESSURE: 1167300 1016.53 29.9884 95.4775 -73.2872 1318.28 -77.5963 209.932 -4.21623 -1070.58 PRESSAVG: 1167300 606.763 -91.8333 67.4449 -91.8333 736.171 24.7684 68.9553 23.3783 -1383.21 GPRESSAVG: 1167300 604.18 -91.2622 63.5329 -87.9998 727.71 20.6722 78.9056 25.3129 -1382.53 ENERGY: 1167300 6427.2941 12241.8604 4988.0518 256.1604 -113460.6007 1306.2260 2.9368 0.0000 35221.6833 -53016.3880 308.5905 -88238.0712 -52831.4650 310.0218 -11905.2390 421.4110 454625.4630 -13.4239 -16.8797 SMD 1167400 -14.3057 -8.82438 -6.04716 0 0 -86.445 PRESSURE: 1167400 -11499.8 -410.689 -78.0043 -410.689 -11710.8 -117.704 -70.0174 -126.348 -13127.9 GPRESSURE: 1167400 893.703 -2.36876 -23.632 -149.217 561.293 -100.549 -155.934 -35.9872 -1239.41 PRESSAVG: 1167400 550.179 -200.802 39.6621 -200.802 672.027 -86.4125 48.7796 -90.629 -1221.09 GPRESSAVG: 1167400 541.899 -202.503 37.6274 -213.293 669.389 -83.0994 39.6985 -97.9402 -1225.3 ENERGY: 1167400 6322.1498 12323.2968 4950.2112 260.8611 -113185.4242 1085.0667 2.2567 0.0000 35347.4967 -52894.0853 309.6928 -88241.5820 -52702.5275 309.2975 -12112.8360 71.8614 455265.2074 0.3713 -4.6721 SMD 1167500 -14.1007 -8.76767 -6.34154 0 -0 15.4719 PRESSURE: 1167500 -11904 -397.168 -232.746 -397.168 -11774.1 -131.192 -224.158 -139.814 -13506.4 GPRESSURE: 1167500 361.434 -246.22 -118.98 -264.298 474.432 -3.78031 -197.397 -40.4348 -1489.29 PRESSAVG: 1167500 467.357 -127.947 -95.9574 -127.947 722.099 -46.968 -90.2415 -57.8691 -1269.2 GPRESSAVG: 1167500 467.553 -115.824 -91.7693 -129.182 730.426 -46.9508 -78.6731 -49.5602 -1263.48 ENERGY: 1167500 6448.7779 12367.1177 4984.9823 236.4394 -113086.5636 869.6354 2.0891 0.0000 35306.3079 -52871.2138 309.3319 -88177.5218 -52688.5345 310.0816 -12394.8362 -217.8085 455320.8970 -26.5827 -21.8351 SMD 1167600 -13.9341 -8.64093 -6.07501 0 0 -77.4641 PRESSURE: 1167600 -11430.3 -432.516 -89.4099 -432.516 -11955.7 197.914 -82.4933 184.989 -13599.8 GPRESSURE: 1167600 426.358 -436.892 181.008 -237.943 142.564 201.011 -25.1072 274.086 -1631.22 PRESSAVG: 1167600 566.558 -151.753 124.158 -151.753 643.713 38.8608 127.992 29.6123 -1194.31 GPRESSAVG: 1167600 575.425 -170.992 133.404 -144.636 640.231 32.8871 114.744 24.0945 -1196.64 ENERGY: 1167600 6445.1949 12286.3454 4992.3916 249.5935 -112909.9907 902.0329 2.3283 0.0000 35145.6824 -52886.4217 307.9246 -88032.1041 -52694.2006 309.9090 -12328.6094 -354.1005 455694.5144 5.3201 6.3388 SMD 1167700 -14.0001 -9.34206 -5.77585 0 0 -181.74 PRESSURE: 1167700 -10964.2 -251.917 -270.027 -251.917 -11254.3 -127.503 -261.144 -146.095 -12965 GPRESSURE: 1167700 892.613 -328.153 -43.2169 -98.7452 938.682 -74.7801 -58.3076 20.7028 -699.781 PRESSAVG: 1167700 644.4 -137.824 65.8587 -137.824 706.433 4.83804 74.5598 -11.6279 -1335.42 GPRESSAVG: 1167700 641.18 -136.577 62.6575 -135.647 702.924 0.674855 68.1688 -4.18718 -1327.87 ENERGY: 1167700 6360.3833 12277.8704 5008.2557 244.8664 -113451.1982 1318.2008 3.2737 0.0000 35331.1635 -52907.1844 309.5497 -88238.3479 -52724.0799 309.3892 -11727.8376 377.1713 454035.4412 5.1390 5.4112 SMD 1167800 -14.2298 -9.15751 -5.81416 0 0 -168.779 PRESSURE: 1167800 -11338.6 95.0179 176.902 95.0179 -11731.6 206.709 186.275 196.378 -13583.4 GPRESSURE: 1167800 609.427 59.1416 76.5712 50.4246 575.165 131.057 240.12 -37.2943 -1286.75 PRESSAVG: 1167800 526.474 -168.717 77.1634 -168.717 620.189 -27.0055 87.8021 -38.915 -1286.68 GPRESSAVG: 1167800 528.608 -162.426 61.9189 -172.139 628.971 -21.2839 88.5123 -47.3066 -1285.21 ENERGY: 1167800 6370.7142 12288.4558 5011.0826 247.7606 -113020.2788 932.1336 3.0695 0.0000 35206.2960 -52960.7664 308.4557 -88167.0624 -52778.8685 310.1344 -12217.8556 -34.0514 454805.6898 -46.6717 -42.5454 SMD 1167900 -14.034 -8.58271 -6.3356 0 -0 12.0209 PRESSURE: 1167900 -11965.9 -5.89769 -264.952 -5.89769 -11680 -234.355 -256.924 -238.093 -13165.7 GPRESSURE: 1167900 580.37 -2.53456 -19.1914 -276.241 591.768 -28.679 3.99057 -183.307 -1082.31 PRESSAVG: 1167900 555.311 -151.163 69.469 -151.163 747.265 -25.4265 76.305 -36.647 -1302.27 GPRESSAVG: 1167900 568.659 -153.111 81.632 -159.677 747.571 -25.6198 80.501 -29.0116 -1309.88 ENERGY: 1167900 6318.1637 12153.3631 4997.8994 244.6852 -113438.4260 1364.1067 3.6365 0.0000 35381.2326 -52975.3388 309.9884 -88356.5714 -52786.2146 309.8880 -12270.5378 29.9432 454274.4572 0.1027 2.1164 SMD 1168000 -13.9605 -9.30703 -6.5674 0 -0 92.1977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1168000 -12396.9 -237.666 284.557 -237.666 -11499.7 -143.556 300.414 -155.28 -13860.6 GPRESSURE: 1168000 307.149 -204.401 409.204 -155.216 758.285 -232.883 211.286 -237.666 -1711.54 PRESSAVG: 1168000 572.18 -181.328 74.0666 -181.328 813.783 -35.2616 83.3906 -44.9256 -1280.45 GPRESSAVG: 1168000 564.177 -180.326 73.0444 -166.931 816.431 -37.3882 87.2311 -43.7202 -1283.47 TIMING: 1168000 CPU: 26664.4, 0.0229165/step Wall: 26664.4, 0.0229165/step, 30.759 hours remaining, 176.097656 MB of memory 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 6412.7272 12221.5566 4939.2482 232.9549 -113101.3114 1114.3611 3.1285 0.0000 35221.9473 -52955.3876 308.5928 -88177.3349 -52770.1106 309.6960 -12585.7282 -215.3671 455716.3871 35.1717 32.3801 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 -14.3533 -9.65299 -5.98158 0 0 -111.658 PRESSURE: 1168100 -11518.7 162.533 11.964 162.533 -11816.7 -177.441 16.6423 -194.745 -13230.4 GPRESSURE: 1168100 738.801 19.7556 -160.618 -49.0664 871.483 -345.299 -71.791 -256.567 -994.637 PRESSAVG: 1168100 545.858 -63.6405 11.233 -63.6405 731.54 -119.752 24.6734 -136.671 -1258.14 GPRESSAVG: 1168100 537.794 -65.0093 -0.889149 -67.2459 730.81 -123.306 19.6028 -143.716 -1256.61 ENERGY: 1168100 6424.6159 12394.9840 4937.6204 255.5703 -113349.5801 1243.5824 2.0603 0.0000 35212.1268 -52879.0200 308.5068 -88091.1468 -52688.8442 309.4324 -12188.5905 205.2156 454116.1419 6.4199 3.9975 SMD 1168200 -14.3342 -9.47515 -5.65711 0 0 -224.727 PRESSURE: 1168200 -11909.3 -437.082 239.419 -437.082 -11854.4 93.9562 239.94 66.035 -13502.4 GPRESSURE: 1168200 249.476 -263.147 140.093 -351.165 773.099 -50.5248 -50.2469 -128.051 -906.663 PRESSAVG: 1168200 480.296 -62.7638 135.801 -62.7638 653.003 -82.6673 138.258 -104.693 -1217.18 GPRESSAVG: 1168200 483.011 -58.42 135.855 -69.1906 644.341 -80.0572 141.823 -102.404 -1209.43 ENERGY: 1168200 6476.8805 12253.0850 5008.6456 241.2463 -113509.5037 1311.0118 2.9993 0.0000 35370.8706 -52844.7646 309.8976 -88215.6352 -52659.1848 309.8551 -12422.0185 38.6376 455674.3336 -27.9588 -27.3599 LDB: ============= START OF LOAD BALANCING ============== 26677.7 LDB: ============== END OF LOAD BALANCING =============== 26677.7 SMD 1168300 -14.1326 -9.01774 -5.70337 0 0 -209.004 PRESSURE: 1168300 -11872.2 -153.715 50.8401 -153.715 -11728 259.527 52.6964 242.207 -13860.6 GPRESSURE: 1168300 295.664 220.296 90.2055 9.84849 710.359 -10.6105 -153.671 -97.4991 -1279.22 PRESSAVG: 1168300 519.957 -26.2122 129.285 -26.2122 765.999 -91.2247 131.049 -115.591 -1205.43 GPRESSAVG: 1168300 517.516 -15.0843 131.938 -25.4265 765.237 -86.36 142.051 -102.773 -1207.68 ENERGY: 1168300 6467.8794 12249.2376 4958.7359 241.3213 -113284.2051 1297.6560 2.1360 0.0000 35178.1805 -52889.0584 308.2093 -88067.2389 -52703.1624 310.0353 -12486.9174 -91.0646 455377.2103 26.8424 25.0245 LDB: ============= START OF LOAD BALANCING ============== 26679.9 LDB: TIME 26679.9 LOAD: AVG 1.57152 MAX 1.60923 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29181 LDB: TIME 26679.9 LOAD: AVG 1.57152 MAX 1.60923 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29181 LDB: ============== END OF LOAD BALANCING =============== 26679.9 SMD 1168400 -14.3126 -8.6135 -6.01677 0 0 -100.477 PRESSURE: 1168400 -11558.9 -126.283 75.766 -126.283 -11821.8 314.962 76.4923 300.118 -13155.5 GPRESSURE: 1168400 395.323 -163.211 -51.3722 28.8238 671.213 321.614 -5.95307 83.7883 -910.821 PRESSAVG: 1168400 519.19 -75.8936 15.325 -75.8936 703.212 -87.3622 13.5799 -105.674 -1190.66 GPRESSAVG: 1168400 518.99 -77.5622 17.6932 -83.7531 710.765 -91.815 1.82938 -105.146 -1197.84 ENERGY: 1168400 6453.4291 12288.8754 5000.2142 249.8644 -113524.8908 1365.7565 1.6567 0.0000 35289.2492 -52875.8453 309.1825 -88165.0945 -52691.4571 310.0114 -12178.7514 51.9048 454433.8836 10.5821 10.6373 SMD 1168500 -14.3353 -9.16312 -6.17581 0 0 -45.5758 PRESSURE: 1168500 -11111.7 32.1633 117.143 32.1633 -11004.4 120.342 107.903 107.079 -13121.1 GPRESSURE: 1168500 823.678 -135.906 29.9588 -9.30776 1200.33 72.8088 299.878 263.517 -889.339 PRESSAVG: 1168500 384.721 -51.7598 35.898 -51.7598 735.597 -47.2862 34.2334 -60.9994 -1150.25 GPRESSAVG: 1168500 388.302 -62.3601 34.4934 -42.1501 724.899 -37.6543 46.8172 -73.9941 -1153.32 ENERGY: 1168500 6410.2162 12286.2826 4978.9487 243.1157 -113268.7789 1115.2904 2.7101 0.0000 35413.8042 -52818.4109 310.2737 -88232.2151 -52632.2618 310.2253 -11745.7455 378.2221 454983.9552 -9.9781 -13.3721 SMD 1168600 -14.2602 -9.39786 -6.11489 0 0 -67.0849 PRESSURE: 1168600 -11703.3 4.72424 -241.514 4.72424 -12048.5 -114.835 -250.288 -135.007 -12651.7 GPRESSURE: 1168600 168.814 -19.6769 -70.3502 -19.0813 551.77 -56.2041 -268.399 -142.429 -1144.89 PRESSAVG: 1168600 531.058 -77.1909 86.3899 -77.1909 759.159 -66.1943 77.8294 -82.7897 -1290.21 GPRESSAVG: 1168600 532.506 -67.8891 93.8666 -87.5042 762.199 -69.4015 69.4149 -72.4438 -1290.07 ENERGY: 1168600 6392.2035 12269.3777 4976.1030 237.3244 -113072.2218 937.5475 3.5675 0.0000 35317.9183 -52938.1798 309.4336 -88256.0981 -52740.7451 309.7855 -12134.5067 -141.4357 455729.4116 0.0026 1.5438 SMD 1168700 -14.0688 -8.95321 -6.10771 0 0 -69.9283 PRESSURE: 1168700 -11541 26.3279 -123.676 26.3279 -11385.4 -179.128 -133.15 -188.5 -12999.2 GPRESSURE: 1168700 738.569 -53.8071 -15.7569 -12.2609 676.182 -21.8694 39.829 -179.136 -1106.63 PRESSAVG: 1168700 587.253 -100.394 28.3348 -100.394 600.045 -35.7587 16.236 -50.8404 -1073.24 GPRESSAVG: 1168700 592.446 -102.765 28.7906 -90.3651 598.622 -40.7851 2.95594 -61.2754 -1071.63 ENERGY: 1168700 6416.4582 12218.8077 4957.4684 233.7415 -113282.4447 1175.4788 2.4937 0.0000 35367.4419 -52910.5545 309.8675 -88277.9964 -52718.2260 309.1968 -11975.1899 102.7059 454520.5911 38.0200 39.8126 SMD 1168800 -14.4754 -8.96686 -6.36824 0 -0 20.2308 PRESSURE: 1168800 -11584.7 -205.332 -53.567 -205.332 -11298 -446.961 -62.5571 -461.507 -13781.2 GPRESSURE: 1168800 367.381 -173.437 -187.049 -112.323 543.141 -179.689 -6.30874 -289.078 -1667.42 PRESSAVG: 1168800 496.449 -40.4837 28.8693 -40.4837 773.856 -181.262 16.9877 -195.543 -1267.01 GPRESSAVG: 1168800 486.253 -34.5338 8.56581 -46.2958 778.174 -172.884 36.5528 -188.269 -1259.52 ENERGY: 1168800 6416.5087 12428.9361 4909.3004 237.9808 -113512.9393 1047.9362 1.2819 0.0000 35567.8774 -52903.1178 311.6236 -88470.9952 -52709.9442 309.9927 -12221.3198 -252.2982 455227.5650 1.0977 1.6361 SMD 1168900 -14.5636 -9.17841 -6.45949 0 -0 51.5834 PRESSURE: 1168900 -11739.5 20.7384 25.6035 20.7384 -11274.5 -300.034 25.4492 -312.275 -12962.9 GPRESSURE: 1168900 406.05 141.799 -25.2585 -184.063 1268.18 -153.307 -18.2708 -122.88 -787.517 PRESSAVG: 1168900 590.795 -85.7283 66.0852 -85.7283 662.149 -162.657 60.2669 -178.235 -1264.78 GPRESSAVG: 1168900 585.661 -93.2681 73.951 -90.0929 672.363 -169.663 55.3678 -182.349 -1258.82 ENERGY: 1168900 6429.1994 12186.3082 4969.7175 236.7455 -113260.6299 1068.9197 1.3520 0.0000 35486.1240 -52882.2636 310.9073 -88368.3876 -52690.7840 310.2709 -11992.3315 295.5712 455554.2752 -3.9466 -0.2643 SMD 1169000 -14.707 -8.80042 -6.25691 0 0 -19.1394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1169000 -12038.4 333.685 196.503 333.685 -11817.3 22.4307 195.181 15.6524 -13404.2 GPRESSURE: 1169000 138.71 177.065 131.249 187.225 340.02 262.105 48.3677 47.9019 -1380.14 PRESSAVG: 1169000 558.303 -65.9287 4.94851 -65.9287 665.297 -141.47 5.64625 -149.28 -1205.38 GPRESSAVG: 1169000 568.559 -65.5143 19.0746 -64.6224 658.423 -143.759 6.44945 -144.236 -1215.58 TIMING: 1169000 CPU: 26687.2, 0.0228115/step Wall: 26687.2, 0.0228115/step, 30.6117 hours remaining, 176.097656 MB of memory 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 6500.5988 12253.1421 5000.6616 245.0569 -113151.2968 934.2638 2.2571 0.0000 35378.9793 -52836.3371 309.9686 -88215.3164 -52655.4311 310.0898 -12419.9961 -300.4697 455483.5915 6.0735 3.7997 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 -14.2965 -9.0222 -6.42003 0 -0 37.1816 PRESSURE: 1169100 -11835 -10.8073 303.609 -10.8073 -11877 -119.502 302.457 -126.537 -13121.7 GPRESSURE: 1169100 358.455 93.3406 172.13 87.4955 615.983 -102.579 257.138 -82.4474 -1109.81 PRESSAVG: 1169100 518.276 117.721 108.251 117.721 695.189 -103.388 103.873 -111.753 -1225.17 GPRESSAVG: 1169100 516.351 108.69 105.432 129.981 697.721 -94.6359 102.075 -118.88 -1221.9 ENERGY: 1169100 6366.3495 12304.3642 4964.3031 237.8652 -113156.1163 1156.1291 1.5622 0.0000 35238.7838 -52886.7593 308.7403 -88125.5431 -52695.7218 309.0025 -12277.8950 -45.1233 456131.5905 -3.9004 -2.6090 SMD 1169200 -14.2221 -8.87663 -6.26878 0 0 -15.7087 PRESSURE: 1169200 -11959.5 -153.926 -73.7155 -153.926 -12072.1 238.103 -70.5581 232.265 -13707 GPRESSURE: 1169200 312.572 -286.635 123.179 -274.861 376.872 48.6809 36.4051 176.983 -1536.83 PRESSAVG: 1169200 588.139 -46.9677 86.8359 -46.9677 688.754 -165.118 87.4139 -170.942 -1151.06 GPRESSAVG: 1169200 591.617 -26.6034 79.7955 -53.6944 682.263 -177.522 82.8879 -172.724 -1151.42 ENERGY: 1169200 6451.5077 12143.8409 4971.1802 270.9634 -112764.2654 959.4058 1.1074 0.0000 35033.9843 -52932.2756 306.9460 -87966.2598 -52745.1795 308.8571 -12579.5551 -282.4633 456250.9749 41.9439 40.8193 SMD 1169300 -14.341 -9.10503 -6.18891 0 0 -43.8027 PRESSURE: 1169300 -11629.9 -117.494 18.3433 -117.494 -11284.9 -256.206 16.3998 -262.767 -12988.2 GPRESSURE: 1169300 709.543 -107.165 231.405 -135.929 1227.74 -320.109 108.115 -286.741 -919.329 PRESSAVG: 1169300 448.353 -50.7478 -4.57439 -50.7478 708.057 -126.282 -3.28114 -132.908 -1276.99 GPRESSAVG: 1169300 445.571 -65.0085 6.40417 -38.7291 707.947 -121.587 -0.563586 -130.954 -1277.47 ENERGY: 1169300 6430.4584 12261.3371 4997.3290 253.5969 -113513.8620 1357.1696 1.2423 0.0000 35346.9812 -52865.7474 309.6883 -88212.7286 -52680.3133 308.8458 -11967.6631 339.3172 454817.5490 -40.1938 -41.3161 SMD 1169400 -14.3987 -9.34581 -6.33574 0 -0 6.85794 PRESSURE: 1169400 -11988.2 149.395 180.666 149.395 -11999.3 175.857 177.153 166.478 -13426.1 GPRESSURE: 1169400 232.007 43.9845 -24.69 -10.3288 405.505 56.4302 30.9281 -59.6179 -1498.64 PRESSAVG: 1169400 359.817 -34.8709 114.172 -34.8709 834.423 32.4887 112.105 23.3497 -1254.56 GPRESSAVG: 1169400 361.395 -35.9623 106.749 -44.9873 828.09 35.5732 109.783 25.5799 -1260.16 ENERGY: 1169400 6451.0809 12331.6331 5027.2108 238.4630 -113148.3706 1090.7809 1.9370 0.0000 35132.2066 -52875.0584 307.8065 -88007.2650 -52703.1703 309.0283 -12471.2129 -287.0441 455756.9429 -20.1069 -23.5583 SMD 1169500 -14.2128 -8.76071 -6.26085 0 0 -19.5048 PRESSURE: 1169500 -12312.9 -17.717 -90.1323 -17.717 -12089.5 -545.538 -91.8441 -559.799 -14030.2 GPRESSURE: 1169500 -2.58746 -163.662 -112.85 -205.205 32.2636 -425.845 -15.7705 -491.139 -1881.32 PRESSAVG: 1169500 452.572 -22.5371 130.704 -22.5371 747.188 -201.676 125.51 -210.7 -1170.75 GPRESSAVG: 1169500 451.846 -21.7052 121.026 -25.3842 748.999 -202.116 130.476 -204.019 -1172.79 ENERGY: 1169500 6522.1094 12235.7967 4995.3702 246.1436 -113108.2679 1002.3571 2.7516 0.0000 35224.9379 -52878.8013 308.6190 -88103.7392 -52695.2793 309.1847 -12810.8605 -617.2151 456044.3185 9.6692 9.3517 SMD 1169600 -14.4135 -9.46679 -5.70019 0 0 -214.623 PRESSURE: 1169600 -11477.5 126.34 75.9712 126.34 -10666.7 -525.767 70.7913 -540.306 -12480.7 GPRESSURE: 1169600 761.18 -136.164 15.7138 8.56142 1440.52 -350.014 51.8336 -293.567 -661.827 PRESSAVG: 1169600 407.934 -8.59227 260.191 -8.59227 894.093 -164.496 255.977 -179.785 -1212.38 GPRESSAVG: 1169600 412.647 -10.0122 272.477 1.34854 891.016 -159.008 257.361 -188.477 -1207.6 ENERGY: 1169600 6415.6313 12256.0070 4998.3070 259.7818 -113331.6012 1294.0972 3.4623 0.0000 35162.6883 -52941.6262 308.0736 -88104.3145 -52754.8720 308.4623 -11541.6060 513.2915 456012.9003 29.8807 32.0199 SMD 1169700 -14.5248 -9.19576 -5.86528 0 0 -157.621 PRESSURE: 1169700 -11730 -296.639 428.043 -296.639 -11083.9 -414.347 428.446 -434.519 -12875.5 GPRESSURE: 1169700 338.006 -240.256 394.412 -214.585 868.838 -200.57 293.484 -217.781 -1139.58 PRESSAVG: 1169700 390.299 79.4175 275.062 79.4175 741.346 -55.1584 273.787 -73.7837 -1272.89 GPRESSAVG: 1169700 388.261 85.2549 274.051 77.501 756.565 -62.5866 273.647 -59.1094 -1275.78 ENERGY: 1169700 6321.0829 12305.2953 4962.7453 232.7375 -113107.4369 1095.3783 2.3727 0.0000 35455.0044 -52732.8205 310.6347 -88187.8249 -52541.3827 309.7738 -11896.4901 22.4210 457268.0182 -47.0815 -43.6510 SMD 1169800 -14.3937 -8.77232 -6.49434 0 -0 60.5652 PRESSURE: 1169800 -11947.3 -218.231 9.85869 -218.231 -11808.4 -206.717 8.70281 -213.728 -13155.5 GPRESSURE: 1169800 391.701 -86.8908 4.60489 -29.5357 727.083 -143.81 -116.172 -91.7695 -1183.49 PRESSAVG: 1169800 474.858 -10.8222 204.793 -10.8222 621.071 -15.4874 203.886 -25.3655 -1119.24 GPRESSAVG: 1169800 472.262 -18.969 210.443 -4.94681 615.508 -11.5708 192.693 -32.1362 -1122.52 ENERGY: 1169800 6481.1892 12338.4220 5017.2969 251.8027 -113262.3621 1183.9656 0.5775 0.0000 35338.1792 -52650.9290 309.6111 -87989.1082 -52463.7389 310.2929 -12303.7039 -21.5683 457984.5498 -7.7699 -11.5839 SMD 1169900 -14.4547 -8.53709 -6.65303 0 -0 115.345 PRESSURE: 1169900 -11797.9 -158.448 318.248 -158.448 -12059.4 -121.351 317.783 -126.584 -12866.3 GPRESSURE: 1169900 203.873 -195.306 289.802 -110.652 500.469 125.812 400.924 130.45 -1062.34 PRESSAVG: 1169900 553.487 4.73595 196.651 4.73595 669.144 -65.4748 195.475 -74.3135 -1127.86 GPRESSAVG: 1169900 554.367 12.4778 186.998 -0.711653 669.088 -63.0725 205.07 -78.8142 -1122.52 ENERGY: 1169900 6426.5023 12328.9695 4974.4792 232.2584 -113112.8886 1150.5584 0.4121 0.0000 35362.2378 -52637.4710 309.8219 -87999.7088 -52448.7878 310.3654 -12241.1835 -119.3328 457109.1378 31.5902 33.6456 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1170000 -14.4134 -8.74423 -6.43371 0 -0 38.8077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1170000 -12033.5 11.2021 563.68 11.2021 -11587.3 -131.491 565.483 -134.338 -12954.4 GPRESSURE: 1170000 521.108 105.483 372.995 101.045 699.311 -5.40515 429.588 -9.14341 -1089.46 PRESSAVG: 1170000 458.549 -41.2793 311.284 -41.2793 653.703 -70.5591 309.992 -74.8248 -1184.61 GPRESSAVG: 1170000 458.629 -48.2115 302.744 -40.4045 656.656 -81.1561 309.212 -84.1774 -1185.3 TIMING: 1170000 CPU: 26710.1, 0.0228779/step Wall: 26710.1, 0.0228779/step, 30.6945 hours remaining, 176.097656 MB of memory 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 6427.8047 12179.3120 5003.5285 246.2784 -113295.8782 1324.6968 0.8361 0.0000 35335.1272 -52778.2945 309.5844 -88113.4217 -52588.9731 310.0564 -12191.7105 43.6519 456163.4034 -24.1204 -23.3394 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 -14.6077 -9.1109 -6.02756 0 0 -102.636 PRESSURE: 1170100 -12421 -301.717 240.297 -301.717 -11730.2 -159.224 247.705 -155.743 -13494.2 GPRESSURE: 1170100 356.988 -112.863 67.1835 -287.614 603.702 2.72307 -86.2017 5.65646 -1487.5 PRESSAVG: 1170100 624.048 5.41093 135.098 5.41093 761.879 -59.4756 139.262 -57.8329 -1298.98 GPRESSAVG: 1170100 625.399 6.6083 152.192 11.4879 749.082 -58.5606 129.723 -53.3349 -1303 ENERGY: 1170100 6503.9299 12164.1006 5022.6292 243.0605 -113254.4203 1224.2888 1.1969 0.0000 35307.3232 -52787.8912 309.3408 -88095.2144 -52597.4081 309.7650 -12548.4751 -175.6031 456305.3185 28.9813 23.8270 SMD 1170200 -14.2557 -8.95264 -5.77549 0 0 -190.549 PRESSURE: 1170200 -11932.1 -77.0065 -54.9447 -77.0065 -11551.7 12.3872 -45.81 12.4213 -13586.5 GPRESSURE: 1170200 466.122 39.7634 21.8468 12.7063 487.293 25.4888 114.015 6.71989 -1466.13 PRESSAVG: 1170200 437.5 -30.1482 168.17 -30.1482 786.692 -99.9473 176.644 -100.486 -1238.04 GPRESSAVG: 1170200 434.118 -20.9449 164.741 -43.4241 792.15 -95.5926 179.6 -94.9411 -1231.55 ENERGY: 1170200 6489.3716 12384.2104 4990.8389 264.0182 -113311.8290 1151.3354 1.2762 0.0000 35210.6370 -52820.1413 308.4937 -88030.7783 -52640.1452 309.6954 -12356.7685 -170.9040 456707.5013 -4.6151 -1.7600 SMD 1170300 -14.077 -8.69386 -6.18926 0 0 -47.1558 PRESSURE: 1170300 -11910.7 -205.989 -120.744 -205.989 -11182.2 106.921 -116.688 99.3486 -13577.4 GPRESSURE: 1170300 35.1548 -256.494 166.71 -251.129 964.285 49.8798 -65.1053 -54.515 -1320.71 PRESSAVG: 1170300 531.769 -42.7387 203.573 -42.7387 721.92 -50.7339 210.136 -54.8458 -1128.56 GPRESSAVG: 1170300 522.116 -45.0654 206.23 -41.7166 731.217 -53.1728 211.182 -57.9263 -1131.41 ENERGY: 1170300 6491.4084 12151.9416 5037.9675 245.5840 -113419.2602 1211.0830 1.1945 0.0000 35448.3066 -52831.7747 310.5760 -88280.0813 -52642.1646 309.9608 -12223.4188 -107.0896 456313.8260 41.7087 40.6403 SMD 1170400 -13.918 -8.93065 -6.50175 0 -0 61.055 PRESSURE: 1170400 -11463.5 228.162 202.205 228.162 -11358 86.6527 199.541 85.4018 -13738 GPRESSURE: 1170400 579.92 312.11 237.101 295.827 681.192 -15.5121 86.7308 113.22 -1570.57 PRESSAVG: 1170400 533.801 27.8334 49.63 27.8334 812.88 -98.8164 48.5836 -103.07 -1384.03 GPRESSAVG: 1170400 542.472 18.235 43.0782 30.6455 807.553 -105.851 61.2316 -99.9195 -1384.15 ENERGY: 1170400 6393.0508 12158.8178 4994.4780 241.5424 -113285.2001 1165.7770 2.1164 0.0000 35346.8238 -52982.5938 309.6869 -88329.4177 -52786.9910 309.3963 -12186.5046 -103.1534 456213.7512 -12.4493 -11.3739 SMD 1170500 -14.042 -9.16549 -6.116 0 0 -73.299 PRESSURE: 1170500 -11861.9 -165.93 191.771 -165.93 -11167 -110.918 196.144 -113.13 -13708.7 GPRESSURE: 1170500 332.117 -45.1544 110.067 152.813 1042.84 -264.205 28.2353 -231.155 -1680.28 PRESSAVG: 1170500 525.165 -24.4102 167.734 -24.4102 743.395 -49.4238 167.982 -52.2225 -1355.16 GPRESSAVG: 1170500 534.895 -18.9172 169.937 -21.8615 738.201 -31.8055 166.526 -57.6353 -1354.88 ENERGY: 1170500 6406.3220 12205.4873 5028.5919 247.5830 -113332.8003 1234.6662 2.1214 0.0000 35253.6591 -52954.3694 308.8706 -88208.0285 -52764.5516 308.7904 -12245.8408 -101.7739 455703.2825 -28.8654 -27.2615 SMD 1170600 -14.0613 -9.29181 -5.84468 0 0 -167.902 PRESSURE: 1170600 -11381.8 -129.765 -95.0041 -129.765 -11121.2 25.9842 -80.1303 22.6715 -13097.7 GPRESSURE: 1170600 807.926 -97.5966 211.257 88.3618 873.845 68.5147 -114.485 31.0315 -977.848 PRESSAVG: 1170600 589.366 -8.64742 133.873 -8.64742 804.695 -105.414 145.775 -108.342 -1288.76 GPRESSAVG: 1170600 577.332 -12.516 128.719 0.108499 814.161 -109.368 140.337 -113.574 -1296.66 ENERGY: 1170600 6384.1773 12325.6584 5034.4254 244.6752 -113477.1935 1525.1941 2.9715 0.0000 34968.7125 -52991.3792 306.3741 -87960.0917 -52809.8731 309.5465 -11866.8851 234.6411 455778.8510 35.0999 31.6113 SMD 1170700 -14.3166 -9.16913 -5.59379 0 0 -255.408 PRESSURE: 1170700 -11652.9 188.843 -90.9036 188.843 -10990.1 -7.2876 -86.4087 -11.0836 -12671.3 GPRESSURE: 1170700 964.358 43.8631 102.519 51.0103 1268.98 -110.916 64.6339 -52.935 -484.604 PRESSAVG: 1170700 503.538 -0.211801 165.389 -0.211801 725.423 -36.1339 175.326 -38.0336 -1310.75 GPRESSAVG: 1170700 502.935 9.24471 165.406 -22.1362 726.312 -50.9898 179.325 -23.9294 -1303.01 ENERGY: 1170700 6430.8642 12188.5059 5037.2641 240.8163 -113422.2088 1424.6398 1.9253 0.0000 35145.7972 -52952.3960 307.9256 -88098.1931 -52761.7153 308.7829 -11771.4560 582.9108 456016.4210 -27.2640 -24.5866 SMD 1170800 -14.3974 -9.19599 -5.76284 0 0 -197.03 PRESSURE: 1170800 -12510.4 -40.4877 256.312 -40.4877 -11866.2 216.091 267.707 205.816 -13604.5 GPRESSURE: 1170800 82.5539 -58.4613 154.471 -140.243 379.78 29.301 7.52394 173.711 -1635.17 PRESSAVG: 1170800 491.524 -86.9134 208.936 -86.9134 757.613 17.8901 217.298 12.2374 -1254.99 GPRESSAVG: 1170800 501.751 -99.4111 207.418 -73.0084 750.167 19.4803 213.076 16.1199 -1258.96 ENERGY: 1170800 6493.0924 12295.7295 5036.3503 246.3868 -113302.7287 1010.9522 2.1959 0.0000 35290.2447 -52927.7769 309.1912 -88218.0216 -52742.4411 309.5189 -12660.3489 -390.9440 456094.5865 -1.9519 -2.3472 SMD 1170900 -14.0099 -9.11979 -6.87496 0 -0 188.97 PRESSURE: 1170900 -11356.8 32.3173 306.677 32.3173 -11363.4 -126.796 308.348 -135.326 -13246.6 GPRESSURE: 1170900 798.312 -17.0434 -44.7223 105.057 651.015 -151.737 114.034 -105.679 -1022.58 PRESSAVG: 1170900 491.979 -7.17296 111.847 -7.17296 853.777 -82.0714 119.272 -89.9966 -1317.28 GPRESSAVG: 1170900 483.172 7.59494 114.004 -14.7762 850.663 -65.7251 112.545 -89.1405 -1310.76 ENERGY: 1170900 6450.0712 12213.6984 5045.1249 235.5957 -113411.5914 1310.3347 2.4294 0.0000 35298.8931 -52855.4441 309.2669 -88154.3372 -52669.1937 309.9755 -11988.9438 142.2475 456939.7790 9.4936 7.6918 SMD 1171000 -14.6183 -9.6588 -6.57136 0 -0 83.1524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1171000 -11923.3 84.2189 246.666 84.2189 -11314 11.2177 249.505 -4.692 -13889.1 GPRESSURE: 1171000 289.294 285.649 17.4764 -104.736 546.994 -122 112.026 -34.7741 -1521.19 PRESSAVG: 1171000 622.956 -66.9462 185.688 -66.9462 749.701 -17.9817 187.226 -33.0705 -1315.9 GPRESSAVG: 1171000 623.563 -68.0138 184.22 -60.9796 755.567 -24.205 209.717 -39.5899 -1315.82 TIMING: 1171000 CPU: 26733, 0.0229271/step Wall: 26733, 0.0229271/step, 30.7542 hours remaining, 176.097656 MB of memory 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 6547.9900 12293.7875 4941.1992 227.8649 -113144.8260 1158.9333 1.4045 0.0000 35095.9206 -52877.7260 307.4886 -87973.6466 -52698.9721 309.5906 -12375.4719 -228.3016 458769.1187 18.9192 21.1019 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 -14.7194 -9.48516 -5.61714 0 0 -248.685 PRESSURE: 1171100 -11540.3 -43.0573 615.989 -43.0573 -11907.9 -321.271 621.298 -338.024 -13319 GPRESSURE: 1171100 668.386 -19.9412 273.691 12.9186 841.054 -51.3527 152.032 -318.038 -1111.75 PRESSAVG: 1171100 601.982 28.4648 208.156 28.4648 759.913 -186.999 212.532 -201.805 -1351.24 GPRESSAVG: 1171100 604.914 25.8331 213.556 27.9605 751.482 -188.35 191.102 -195.379 -1348.36 ENERGY: 1171100 6365.5268 12196.5357 4996.1315 237.2701 -113420.2416 1398.4887 1.3385 0.0000 35391.4264 -52833.5238 310.0777 -88224.9502 -52649.7946 309.2387 -12255.7412 132.5647 457721.8279 3.5507 2.6789 SMD 1171200 -14.6163 -9.35054 -5.75655 0 0 -200.602 PRESSURE: 1171200 -11797.9 285.542 372.536 285.542 -11610.6 -93.1881 370.222 -104.881 -14007.9 GPRESSURE: 1171200 386.113 -71.552 300.537 -56.0552 551.934 -79.9883 355.619 9.76351 -1927.96 PRESSAVG: 1171200 734.657 -24.8657 188.322 -24.8657 703.297 -231.008 187.659 -244.11 -1431.93 GPRESSAVG: 1171200 728.351 -30.6076 185.49 -29.1992 705.604 -223.685 185.228 -244.896 -1441.77 ENERGY: 1171200 6506.1929 12308.6975 5026.3564 257.3427 -113359.0943 1151.8301 0.9305 0.0000 35198.1745 -52909.5698 308.3845 -88107.7443 -52721.4135 310.4441 -12472.1323 -329.9716 456716.0783 2.0089 -2.6042 SMD 1171300 -14.4868 -9.4002 -6.49458 0 -0 55.4364 PRESSURE: 1171300 -11928.9 -432.251 64.3852 -432.251 -11601.2 -50.4481 57.4968 -60.8461 -13622.8 GPRESSURE: 1171300 234.22 -395.79 147.458 -350.43 464.441 20.0319 241.203 231.144 -1675.05 PRESSAVG: 1171300 610.884 -136.99 66.5563 -136.99 737.207 -40.9891 62.4194 -50.1296 -1440.33 GPRESSAVG: 1171300 613.548 -142.556 61.5234 -128.933 738.861 -49.0131 70.2576 -54.9809 -1438.32 ENERGY: 1171300 6467.7173 12218.1553 4965.1105 239.8193 -113253.9736 1038.1392 1.0355 0.0000 35359.6684 -52964.3282 309.7994 -88323.9967 -52775.5625 309.5458 -12384.3225 -325.4637 456472.9381 -30.7465 -28.6353 SMD 1171400 -14.8172 -8.63049 -6.88164 0 -0 189.553 PRESSURE: 1171400 -11252.4 101.022 121.165 101.022 -11357 47.3597 113.553 42.5516 -13395.1 GPRESSURE: 1171400 730.9 94.208 377.704 122.65 888.97 152.57 173.099 14.5576 -1347.27 PRESSAVG: 1171400 752.639 -59.6392 118.566 -59.6392 739.86 -23.4285 107.514 -29.6164 -1542.85 GPRESSAVG: 1171400 759.622 -41.9157 127.278 -63.7252 742.027 -29.4152 104.755 -25.812 -1545.96 ENERGY: 1171400 6412.1180 12305.2820 5009.9241 247.4355 -113604.5946 1421.8371 1.5821 0.0000 35353.0305 -52853.3854 309.7413 -88206.4159 -52658.7948 309.9055 -12001.4750 90.8670 455161.2606 -16.7850 -14.7714 SMD 1171500 -14.227 -8.45848 -6.4633 0 -0 43.8747 PRESSURE: 1171500 -10524.7 -117.85 -60.0232 -117.85 -11008.3 -31.6282 -63.7794 -27.8461 -13168.3 GPRESSURE: 1171500 1256.92 -52.859 77.9103 50.3165 987.615 -108.962 68.2456 -127.536 -847.578 PRESSAVG: 1171500 778.071 -64.2011 76.5314 -64.2011 734.928 -161.109 70.2253 -159.871 -1451.88 GPRESSAVG: 1171500 763.165 -72.3899 75.4593 -59.6098 731.806 -149.091 77.7809 -162.105 -1438.13 ENERGY: 1171500 6422.4182 12310.5043 5027.8118 247.3914 -113337.0123 1177.8722 1.9549 0.0000 35181.1475 -52967.9119 308.2353 -88149.0594 -52782.4943 309.8092 -11567.0744 465.6521 454651.1915 20.3738 18.9480 SMD 1171600 -13.8978 -8.98165 -5.65101 0 0 -238.656 PRESSURE: 1171600 -11252.4 97.867 117.071 97.867 -11531.2 360.707 125.514 358.794 -13371.5 GPRESSURE: 1171600 488.712 28.3251 105.349 -84.5206 610.487 153.859 6.9255 222.047 -1271.36 PRESSAVG: 1171600 602.62 -28.0771 156.071 -28.0771 786.893 -75.1068 158.227 -76.1112 -1411.51 GPRESSAVG: 1171600 615.373 -29.5079 154.476 -31.963 792.22 -84.0221 159.633 -76.6503 -1426.87 ENERGY: 1171600 6410.6987 12332.1568 4999.1949 248.0073 -113214.6455 1067.5416 2.1655 0.0000 35149.1225 -53005.7582 307.9548 -88154.8807 -52818.0297 309.1313 -12051.7269 -57.3873 456224.0203 -7.3319 -6.4253 SMD 1171700 -13.7608 -9.18393 -5.47899 0 0 -298.762 PRESSURE: 1171700 -11336.3 86.0354 186.296 86.0354 -11796 121.701 193.324 118.122 -13715.9 GPRESSURE: 1171700 726.324 -2.0815 -7.00457 145.008 548.829 93.8411 209.691 -108.611 -1460.55 PRESSAVG: 1171700 641.89 -42.5527 128.621 -42.5527 742.51 -41.4747 138.506 -43.2821 -1383.55 GPRESSAVG: 1171700 646.703 -32.9262 125.913 -47.5738 747.617 -38.5256 126.727 -46.8834 -1380.05 ENERGY: 1171700 6418.6270 12210.9452 4972.7432 247.7319 -113243.1794 1176.5439 1.5349 0.0000 35277.5770 -52937.4763 309.0802 -88215.0533 -52749.6101 309.4791 -12282.7310 -61.7993 456820.8392 0.2820 4.7577 SMD 1171800 -14.3729 -9.03465 -6.48857 0 -0 51.612 PRESSURE: 1171800 -11412.7 -29.8829 -22.5455 -29.8829 -11602.4 129.922 -23.6043 126.638 -13563.2 GPRESSURE: 1171800 701.644 -109.992 93.3736 107.846 601.298 183.299 -40.4151 -120.394 -1414.22 PRESSAVG: 1171800 613.167 -126.903 103.043 -126.903 668.898 -67.337 106.527 -71.1219 -1307.19 GPRESSAVG: 1171800 612.985 -137.236 102.476 -126.965 665.049 -78.2176 109.915 -65.7418 -1308.78 ENERGY: 1171800 6333.3941 12267.1111 5017.3382 252.9322 -113641.3896 1459.2981 0.7840 0.0000 35377.4742 -52933.0576 309.9554 -88310.5318 -52743.3611 309.1231 -12192.7798 -37.0933 457134.6515 -8.3757 -10.2487 SMD 1171900 -14.7661 -8.70916 -7.26608 0 -0 321.368 PRESSURE: 1171900 -11904.7 -74.6968 258.984 -74.6968 -10963.4 -19.5491 258.968 -26.9775 -13512.9 GPRESSURE: 1171900 440.145 -153.55 296.463 -104.732 909.83 -270.066 149.675 -222.627 -1503.86 PRESSAVG: 1171900 746.755 -98.5061 86.7698 -98.5061 834.623 -68.9565 86.6969 -74.2828 -1562.51 GPRESSAVG: 1171900 747.299 -96.2599 80.3118 -100.619 822.799 -64.0273 96.5454 -76.2838 -1560.73 ENERGY: 1171900 6287.4683 12180.1405 4978.1242 253.1814 -113334.2212 1275.7833 1.4355 0.0000 35358.2229 -52999.8650 309.7868 -88358.0879 -52807.5183 310.2909 -12127.0013 -51.2952 457263.1750 6.2883 3.1214 SMD 1172000 -15.0214 -8.87894 -6.59983 0 -0 89.5693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1172000 -11859.6 -131.133 62.4197 -131.133 -11261.3 -18.4429 56.5244 -34.5953 -13363.7 GPRESSURE: 1172000 616.464 7.88681 200.085 50.3269 903.587 -149.058 176.329 -111.165 -1304.62 PRESSAVG: 1172000 599.789 -199.394 25.778 -199.394 771.173 -39.1339 22.6 -51.6471 -1448.24 GPRESSAVG: 1172000 593.551 -198.893 35.5986 -190.888 776.28 -40.0471 22.6164 -53.5831 -1443.5 TIMING: 1172000 CPU: 26755.9, 0.022867/step Wall: 26755.9, 0.022867/step, 30.6672 hours remaining, 176.097656 MB of memory 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 6357.8473 12161.7385 4970.8380 251.6057 -113485.3533 1305.7023 2.2274 0.0000 35435.2510 -53000.1431 310.4616 -88435.3940 -52813.0550 308.7807 -12161.5384 71.8091 456152.8220 -25.7585 -24.5576 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 -14.7326 -9.01277 -5.505 0 0 -291.118 PRESSURE: 1172100 -11528.7 -233.948 652.317 -233.948 -11750.4 -239.96 650.232 -249.659 -13369.5 GPRESSURE: 1172100 768.337 -193.913 477.774 -325.048 576.837 -73.8791 604.17 -113.713 -1300.11 PRESSAVG: 1172100 683.853 -182.622 85.8116 -182.622 745.295 -92.4218 82.5427 -104.811 -1408.69 GPRESSAVG: 1172100 685.146 -183.724 97.0487 -183.632 743.574 -88.0052 73.5583 -94.9619 -1408.37 ENERGY: 1172100 6341.5583 12329.5309 4978.0745 244.1464 -113423.8786 1274.5034 1.8543 0.0000 35293.6909 -52960.5200 309.2214 -88254.2109 -52775.7396 309.9273 -12216.2291 15.0230 456387.4345 6.8184 6.7828 SMD 1172200 -14.6772 -9.48259 -5.479 0 0 -300.497 PRESSURE: 1172200 -12051.5 2.12628 32.1855 2.12628 -11697.8 -418.519 32.8727 -413.573 -13919 GPRESSURE: 1172200 435.665 -38.6488 109.51 143.859 782.103 -339.993 -118.478 -218.886 -1660.66 PRESSAVG: 1172200 635.325 -201.118 96.4944 -201.118 723.8 -116.369 95.7936 -119.083 -1351.77 GPRESSAVG: 1172200 631.411 -201.601 87.4938 -211.433 720.746 -112.586 101.13 -130.361 -1353.61 ENERGY: 1172200 6454.3120 12301.7376 4996.3473 260.2640 -113495.0190 1277.3872 1.5500 0.0000 35242.4677 -52960.9532 308.7726 -88203.4209 -52779.6543 309.9729 -12556.1331 -147.6303 455826.5385 2.4524 -0.4836 LDB: ============= START OF LOAD BALANCING ============== 26769.2 LDB: ============== END OF LOAD BALANCING =============== 26769.2 SMD 1172300 -15.034 -9.25536 -6.49434 0 -0 51.8804 PRESSURE: 1172300 -11127.7 -208.723 -158.245 -208.723 -11494.3 -136.256 -162.496 -130.155 -13655.4 GPRESSURE: 1172300 881.234 5.57216 18.2317 -110.632 692.868 -201.04 -41.0415 -114.115 -1334.57 PRESSAVG: 1172300 790.061 -55.0172 28.6922 -55.0172 674.816 -23.2762 26.5237 -19.3633 -1468.17 GPRESSAVG: 1172300 789.746 -63.4936 29.1428 -38.6346 681.596 -27.8809 19.907 -19.9324 -1469.87 ENERGY: 1172300 6450.7854 12218.3086 5000.5384 245.5712 -113307.6724 1141.9147 1.3743 0.0000 35153.2091 -53095.9708 307.9906 -88249.1799 -52910.1772 309.8474 -12092.4609 79.8448 455827.3823 -1.0968 0.4900 LDB: ============= START OF LOAD BALANCING ============== 26771.4 LDB: TIME 26771.4 LOAD: AVG 1.55976 MAX 1.60448 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27881 LDB: TIME 26771.4 LOAD: AVG 1.55976 MAX 1.60448 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27881 LDB: ============== END OF LOAD BALANCING =============== 26771.4 SMD 1172400 -14.5548 -9.03811 -7.10159 0 -0 262.49 PRESSURE: 1172400 -11391.8 -276.688 -132.289 -276.688 -11506.4 169.755 -136.077 176.657 -13694.7 GPRESSURE: 1172400 486.464 -245.825 -53.3437 -191.698 530.243 32.8272 -131.59 157.013 -1481.83 PRESSAVG: 1172400 684.651 -87.2002 51.7068 -87.2002 725.948 11.8579 46.2239 20.3219 -1448.99 GPRESSAVG: 1172400 680.934 -73.5357 47.3929 -95.0814 724.92 6.49231 55.1445 16.3345 -1439.06 ENERGY: 1172400 6304.8502 12193.5915 4990.9456 239.5291 -113461.9845 1287.5475 1.2230 0.0000 35405.7734 -53038.5243 310.2034 -88444.2977 -52844.1398 308.8340 -12197.6241 -155.0420 455535.1862 -12.7972 -11.0688 SMD 1172500 -14.4177 -9.00603 -5.97292 0 0 -129.954 PRESSURE: 1172500 -11835.6 283.95 7.2291 283.95 -11423.6 46.608 2.40072 51.4035 -13621.7 GPRESSURE: 1172500 520.41 42.7391 138.728 187.519 583.144 -128.338 78.721 4.30079 -1521.33 PRESSAVG: 1172500 676.205 -60.305 99.4128 -60.305 694.423 -37.2835 96.3046 -29.573 -1297 GPRESSAVG: 1172500 679.427 -56.3027 97.2309 -55.6041 693.742 -33.1573 97.3573 -28.6322 -1297.24 ENERGY: 1172500 6331.9855 12239.8950 5008.0861 264.2905 -113499.2523 1302.6483 1.3609 0.0000 35217.5687 -53133.4173 308.5544 -88350.9860 -52949.0675 308.9448 -12293.6337 -139.2578 455495.8071 24.5421 25.3088 SMD 1172600 -14.2465 -9.13564 -5.28663 0 0 -368.716 PRESSURE: 1172600 -11799.9 -9.37219 -29.9044 -9.37219 -11490.1 99.1654 -28.2318 95.9138 -13672.3 GPRESSURE: 1172600 559.602 97.6758 30.9619 -69.0983 372.997 5.41303 -66.6114 5.48162 -1420.68 PRESSAVG: 1172600 625.353 9.32083 157.119 9.32083 740.126 25.9924 155.614 27.7167 -1311.46 GPRESSAVG: 1172600 633.505 2.97021 170.018 1.01171 750.881 22.193 144.538 35.8587 -1320.18 ENERGY: 1172600 6463.2358 12091.5575 4990.9851 255.0982 -113585.9569 1343.2578 1.8736 0.0000 35348.4958 -53091.4531 309.7015 -88439.9489 -52903.6566 308.9755 -12320.8075 -162.6951 455375.8409 18.0059 21.4034 SMD 1172700 -14.4671 -9.11942 -6.15383 0 0 -67.8002 PRESSURE: 1172700 -11774.2 -215.366 80.1625 -215.366 -11375.1 287.853 77.2954 286.037 -13064.9 GPRESSURE: 1172700 754.618 -98.2648 177.71 -210.101 974.577 125.598 75.5287 111.668 -774.811 PRESSAVG: 1172700 630.947 -83.8395 113.071 -83.8395 521.151 -0.44758 111.332 -3.52043 -1268.54 GPRESSAVG: 1172700 633.776 -87.798 95.2828 -82.0453 511.427 -0.492675 128.847 -5.17213 -1262.02 ENERGY: 1172700 6449.3809 12320.4733 4969.5346 253.1460 -113501.5962 1441.8436 1.9446 0.0000 34964.4548 -53100.8184 306.3368 -88065.2732 -52919.6098 308.5751 -12071.4133 318.1279 455287.9702 -38.8144 -38.9395 SMD 1172800 -14.2163 -8.82905 -6.58345 0 -0 81.1007 PRESSURE: 1172800 -11657.6 -144.526 139.405 -144.526 -12488.2 -112.749 128.985 -113.39 -14355.7 GPRESSURE: 1172800 507.06 89.7726 349.791 -137.89 155.976 -221.89 191.889 -303.394 -1875.85 PRESSAVG: 1172800 640.837 -75.3487 113.175 -75.3487 620.818 4.12805 107.733 2.67019 -1287.95 GPRESSAVG: 1172800 632.353 -77.9749 116.537 -73.091 623.67 0.862358 101.942 5.92531 -1286.87 ENERGY: 1172800 6472.3539 12172.2283 4973.2973 231.0198 -113400.2849 1166.6471 1.7467 0.0000 35248.0749 -53134.9170 308.8217 -88382.9919 -52945.4918 309.2553 -12833.8088 -404.2700 455547.0644 -8.7660 -10.2833 SMD 1172900 -13.706 -8.79248 -6.19316 0 0 -54.8333 PRESSURE: 1172900 -11433.9 20.6706 -0.434122 20.6706 -11378.5 -183.109 0.455365 -185.69 -13293.9 GPRESSURE: 1172900 678.314 -61.5809 39.9902 9.8411 965.488 -203.8 6.06719 -4.4689 -1234.26 PRESSAVG: 1172900 728.337 -44.611 91.4538 -44.611 539.599 -2.55042 88.1106 -3.78834 -1290.69 GPRESSAVG: 1172900 723.547 -42.6859 100.298 -37.3568 536.731 9.9902 87.8535 -6.57573 -1300.06 ENERGY: 1172900 6288.6171 12310.9206 4993.5535 244.3611 -113211.7751 1128.5174 2.4258 0.0000 35120.4829 -53122.8967 307.7038 -88243.3796 -52943.8617 309.1545 -12035.4455 136.5136 455283.4773 -7.5852 -13.2608 SMD 1173000 -14.4228 -9.10512 -6.14198 0 0 -72.9593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1173000 -11184.7 -314.763 322.642 -314.763 -10974.1 -186.193 327.702 -190.874 -12840 GPRESSURE: 1173000 909.652 -193.772 210.407 -237.017 1451.15 -27.5873 210.158 -192.957 -725.415 PRESSAVG: 1173000 651.76 -79.0601 162.881 -79.0601 561.944 -38.3426 168.447 -39.8638 -1149.14 GPRESSAVG: 1173000 655.573 -80.7686 161.639 -85.2876 560.477 -44.2092 167.744 -45.0657 -1150.44 TIMING: 1173000 CPU: 26778.7, 0.0228298/step Wall: 26778.7, 0.0228299/step, 30.611 hours remaining, 176.097656 MB of memory 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 6386.0149 12179.9794 5013.2620 254.5617 -113720.1590 1357.2754 4.1232 0.0000 35381.6334 -53143.3089 309.9919 -88524.9424 -52957.4500 309.3688 -11666.2585 545.1288 455264.2958 21.5219 21.8707 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 -14.8119 -9.4996 -6.17314 0 0 -62.4817 PRESSURE: 1173100 -11380.5 -129.183 227.68 -129.183 -11791.1 177.71 234.71 167.51 -12742.9 GPRESSURE: 1173100 599.252 21.945 314.949 -3.90135 662.2 164.968 214.287 145.765 -975.733 PRESSAVG: 1173100 589.695 -128.928 96.0714 -128.928 575.066 -35.7782 103.495 -42.1285 -1260.19 GPRESSAVG: 1173100 589.418 -128.405 87.3308 -134.726 579.609 -32.7018 102.852 -37.4608 -1254.23 ENERGY: 1173100 6563.1223 12188.9286 4925.0915 251.8244 -113406.6061 1248.3348 2.6564 0.0000 35127.1987 -53099.4493 307.7627 -88226.6481 -52916.3199 309.2800 -11971.5033 95.2397 455901.8649 -31.8093 -28.4000 SMD 1173200 -14.5722 -9.2143 -6.39936 0 -0 15.7566 PRESSURE: 1173200 -11686.5 -192.737 254.928 -192.737 -12099.3 13.1776 256.862 1.40779 -13249.7 GPRESSURE: 1173200 261.449 -32.9757 353.394 -134.86 410.353 -34.2468 141.463 -268.52 -1099.95 PRESSAVG: 1173200 583.126 -78.2037 94.0727 -78.2037 545.835 -82.6608 97.8728 -91.9421 -1095.1 GPRESSAVG: 1173200 582.83 -69.3999 94.3551 -72.143 544.5 -88.2532 89.1112 -95.6826 -1095.99 ENERGY: 1173200 6449.3620 12314.7718 4974.4382 269.3799 -113288.7444 1027.8542 1.5974 0.0000 35245.0675 -53006.2734 308.7954 -88251.3409 -52817.0919 309.2932 -12345.1859 -142.7171 455627.2959 11.2886 10.4478 SMD 1173300 -14.5869 -8.66762 -6.24944 0 0 -36.6725 PRESSURE: 1173300 -12128.7 -129.774 97.5767 -129.774 -12111.8 192.971 101.288 180.169 -13866 GPRESSURE: 1173300 105.542 -76.2645 83.9717 3.33858 336.822 69.5863 69.5204 214.104 -1736.11 PRESSAVG: 1173300 551.058 -125.063 58.3334 -125.063 576.54 -44.9831 62.9589 -56.8809 -1125.68 GPRESSAVG: 1173300 552.371 -126.467 64.4008 -132.569 568.92 -49.6887 57.2812 -51.4963 -1126.64 ENERGY: 1173300 6432.7846 12270.8634 5031.7218 270.3886 -113198.0975 930.8796 1.3581 0.0000 35299.6527 -52960.4486 309.2736 -88260.1014 -52776.1502 309.3832 -12702.1763 -431.2493 456249.8822 0.6403 -1.7836 SMD 1173400 -14.0342 -8.10485 -5.92521 0 0 -149.655 PRESSURE: 1173400 -11668.1 -393.22 258.664 -393.22 -12031.1 174.148 262.031 166.862 -13513.3 GPRESSURE: 1173400 515.482 -242.498 242.932 -207.315 317.564 113.968 246.116 -2.47533 -1619.07 PRESSAVG: 1173400 621.207 -120.993 80.4892 -120.993 580.94 -61.4762 82.0424 -68.2698 -1241.39 GPRESSAVG: 1173400 625.409 -115.464 81.78 -123.413 584.178 -55.9101 89.6468 -73.0707 -1248.22 ENERGY: 1173400 6379.3072 12193.8476 5035.6171 264.8875 -113424.0998 1159.7673 1.6325 0.0000 35466.5819 -52922.4586 310.7361 -88389.0405 -52732.8611 310.4882 -12404.1462 -262.0071 456419.3317 -13.0801 -12.8782 SMD 1173500 -14.1731 -8.74391 -5.82782 0 0 -183.836 PRESSURE: 1173500 -11439.3 -513.31 -130.406 -513.31 -11600.4 -11.6583 -124.409 -14.6757 -12948.1 GPRESSURE: 1173500 883.913 -150.428 -19.4417 -396.094 736.35 116.009 -94.6493 -7.86007 -909.938 PRESSAVG: 1173500 717.466 -147.764 36.1049 -147.764 605.789 -166.057 38.7552 -170.567 -1350.34 GPRESSAVG: 1173500 718.034 -150.197 31.7256 -141.817 607.025 -164.888 39.9221 -166.617 -1348.72 ENERGY: 1173500 6433.6512 12228.9745 5038.2013 252.7643 -113462.0920 1145.2889 1.7691 0.0000 35386.0080 -52975.4346 310.0302 -88361.4426 -52789.6327 309.9368 -11995.9277 236.7753 455554.9274 -9.0295 -7.8882 SMD 1173600 -14.4698 -9.13953 -5.94744 0 0 -142.628 PRESSURE: 1173600 -12309.2 -517.867 263.08 -517.867 -12333.2 74.1123 262.385 61.9583 -13786.4 GPRESSURE: 1173600 -217.494 -335.457 309.831 -348.906 226.164 9.4861 247.446 -170.078 -1924.57 PRESSAVG: 1173600 648.918 -113.949 64.7852 -113.949 498.025 -79.3174 64.7736 -89.5752 -1205.12 GPRESSAVG: 1173600 645.445 -114.157 65.4392 -108.985 504.443 -82.9358 56.3372 -79.5839 -1199.62 ENERGY: 1173600 6446.3475 12333.4884 4907.3979 243.1733 -113131.8426 939.6463 2.7550 0.0000 35319.1948 -52939.8394 309.4448 -88259.0342 -52752.3666 310.0909 -12809.6302 -638.6329 456197.4109 -19.3914 -16.5773 SMD 1173700 -14.5152 -8.71742 -6.21718 0 0 -49.2681 PRESSURE: 1173700 -11158.4 -222.318 6.85102 -222.318 -11389.7 -94.5129 8.91963 -109.489 -12792.7 GPRESSURE: 1173700 839.284 -252.922 131.94 -247.422 960.575 -185.884 83.8678 -114.183 -1015.97 PRESSAVG: 1173700 590.81 -201.791 174.769 -201.791 681.742 119.192 175.491 105.847 -1206.64 GPRESSAVG: 1173700 584.826 -209.696 170.905 -203.939 677.098 115.45 178.704 94.4343 -1205.81 ENERGY: 1173700 6393.2594 12343.7099 4967.9277 238.0271 -113538.4779 1353.2840 1.8838 0.0000 35271.1316 -52969.2544 309.0237 -88240.3860 -52789.3427 309.9395 -11780.2757 261.2952 455625.0149 21.9713 18.7062 SMD 1173800 -14.6488 -8.97682 -6.19977 0 0 -55.6634 PRESSURE: 1173800 -11540.5 94.1635 172.086 94.1635 -11575.3 -372.982 179.433 -390.33 -13067.9 GPRESSURE: 1173800 844.427 64.4294 93.3981 29.9832 852.727 -269.235 68.28 -145.099 -1055.24 PRESSAVG: 1173800 731.056 -130.134 89.6641 -130.134 625.131 -71.4553 94.5296 -88.4729 -1299.18 GPRESSAVG: 1173800 733.042 -126.275 91.8115 -124.407 629.805 -61.1144 102.261 -81.6559 -1295.46 ENERGY: 1173800 6440.8003 12240.2947 5003.5875 250.0459 -113360.3015 1239.6509 1.3869 0.0000 35254.2459 -52930.2896 308.8758 -88184.5354 -52742.5016 309.9261 -12061.2181 213.9720 454561.3081 19.0015 22.4641 SMD 1173900 -14.7353 -9.29096 -5.98359 0 0 -131.11 PRESSURE: 1173900 -11778.9 144.332 -126.167 144.332 -11964.1 -119.276 -124.987 -123.026 -13218.7 GPRESSURE: 1173900 557.019 -56.9897 -92.4664 -51.7453 554.236 -173.95 48.6445 -174.874 -1114.77 PRESSAVG: 1173900 646.207 -133.887 77.9237 -133.887 552.818 -75.552 83.0007 -86.632 -1234.44 GPRESSAVG: 1173900 647.675 -125.176 82.1874 -140.466 556.327 -82.5487 90.0359 -86.0839 -1238.68 ENERGY: 1173900 6410.3896 12250.4470 5028.7225 256.2228 -113331.0534 1164.7108 0.9652 0.0000 35340.1022 -52879.4934 309.6280 -88219.5955 -52693.5441 309.5928 -12320.5718 -1.1711 454063.2015 -11.8049 -11.5583 SMD 1174000 -14.4339 -9.10825 -5.88499 0 0 -165.712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1174000 -11935 1.4689 -172.623 1.4689 -11408.4 -71.381 -165.757 -63.5428 -13312.3 GPRESSURE: 1174000 300.015 -32.8736 -7.04549 -163.839 910.619 55.4521 -179.947 -91.1752 -1175.34 PRESSAVG: 1174000 563.349 -182.84 45.1963 -182.84 606.804 -129.684 46.9525 -125.399 -1204.24 GPRESSAVG: 1174000 561.983 -192.56 39.8986 -171.336 602.114 -119.214 35.7937 -143.104 -1202.46 TIMING: 1174000 CPU: 26801.6, 0.0228295/step Wall: 26801.6, 0.0228295/step, 30.6042 hours remaining, 176.097656 MB of memory 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 6442.1344 12331.8640 4911.8553 274.9379 -113041.4201 889.6916 0.8359 0.0000 35251.3765 -52938.7245 308.8506 -88190.1010 -52754.3300 309.4648 -12218.5838 11.7657 454200.0851 -11.3630 -12.7892 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 -14.0664 -9.56278 -6.52103 0 -0 54.9003 PRESSURE: 1174100 -11357.4 183.563 -325.934 183.563 -11322.9 -109.558 -309.433 -112.255 -13107.1 GPRESSURE: 1174100 878.027 32.3184 -138.302 62.2416 771.969 -82.818 -221.633 -7.71622 -1041.33 PRESSAVG: 1174100 464.456 -65.5142 -28.4045 -65.5142 705.771 -60.6526 -13.8672 -59.7133 -1179.6 GPRESSAVG: 1174100 465.558 -54.9317 -25.7984 -69.8833 702.294 -73.9423 -2.76563 -41.006 -1183.08 ENERGY: 1174100 6378.4910 12284.1416 5001.3555 243.9630 -113033.3070 962.6812 2.4043 0.0000 35338.8125 -52821.4580 309.6167 -88160.2705 -52645.0891 309.3812 -11929.1211 202.8884 455342.5796 -3.1251 -5.0764 SMD 1174200 -14.7404 -9.39114 -6.48087 0 -0 40.5992 PRESSURE: 1174200 -11660.2 -238.278 63.1682 -238.278 -11819.8 432.554 77.4627 422.508 -13384.4 GPRESSURE: 1174200 666.888 -130.073 -91.5419 -11.5918 724.784 367.061 45.0745 327.703 -1171.56 PRESSAVG: 1174200 588.804 -113.737 55.7555 -113.737 743.787 -53.5042 69.1241 -58.9268 -1306.47 GPRESSAVG: 1174200 597.189 -122.02 57.3065 -125.722 738.89 -50.8688 65.1029 -64.0552 -1309.7 ENERGY: 1174200 6438.4020 12314.8191 4992.0923 260.2864 -113364.0821 1224.1552 1.9569 0.0000 35155.5453 -52976.8249 308.0110 -88132.3701 -52791.9645 309.6824 -12288.1765 73.3705 455423.2879 8.7083 8.7923 SMD 1174300 -14.1107 -9.14895 -6.21036 0 0 -53.7206 PRESSURE: 1174300 -11511.7 -366.878 -41.9581 -366.878 -11707.5 -220.613 -35.3821 -225.269 -13268.5 GPRESSURE: 1174300 723.466 -79.2734 80.4801 -258.744 659.308 -219.855 -9.42695 85.7847 -1444.79 PRESSAVG: 1174300 535.844 -199.948 59.1384 -199.948 721.572 -49.5189 68.2827 -54.8935 -1290.62 GPRESSAVG: 1174300 518.193 -187.285 64.271 -189.482 723.716 -42.7451 62.2537 -56.0836 -1285.82 ENERGY: 1174300 6331.1300 12230.5804 4986.2493 259.6113 -113122.0188 1097.7142 1.2601 0.0000 35194.8771 -53020.5964 308.3556 -88215.4735 -52834.9703 308.4320 -12162.5681 -20.6716 456122.2752 -11.0668 -14.6353 SMD 1174400 -14.1685 -9.09841 -6.23954 0 0 -43.931 PRESSURE: 1174400 -12149.8 -60.4145 49.0452 -60.4145 -11787.8 473.625 47.1272 472.044 -13561.9 GPRESSURE: 1174400 211.867 -17.2366 105.003 45.6349 345.882 150.328 182.181 220.873 -1984.99 PRESSAVG: 1174400 539.645 -75.9823 39.4857 -75.9823 806.177 51.9381 41.7897 49.099 -1357.09 GPRESSAVG: 1174400 548.761 -86.0411 37.2172 -74.157 806.753 46.5572 46.2839 42.7558 -1361.91 ENERGY: 1174400 6472.5205 12224.4584 4980.4000 251.4156 -113483.5482 1151.5071 1.2768 0.0000 35337.0420 -53064.9279 309.6012 -88401.9699 -52879.4968 309.4582 -12499.8428 -475.7478 454993.6260 -3.7545 -2.1311 SMD 1174500 -14.4092 -9.29869 -6.36675 0 0 -0.0868376 PRESSURE: 1174500 -11864.8 -448.155 22.5303 -448.155 -12615.6 17.9772 17.9216 27.1007 -13395.9 GPRESSURE: 1174500 229.672 -163.25 79.6103 -213.937 -7.23705 14.3238 -80.4788 125.058 -1700.94 PRESSAVG: 1174500 651.604 -213.72 82.7364 -213.72 694.437 -0.747005 78.4437 2.64138 -1346.4 GPRESSAVG: 1174500 648.486 -205.857 82.7698 -229.798 693.563 -1.28865 67.2277 13.4076 -1339.95 ENERGY: 1174500 6437.2222 12233.2493 4992.8598 249.2030 -113108.1779 880.8728 1.1566 0.0000 35233.5956 -53080.0187 308.6949 -88313.6144 -52891.6813 309.8500 -12625.4235 -492.8356 455832.2000 -0.1210 0.6985 SMD 1174600 -14.1108 -8.96676 -6.40568 0 -0 13.0902 PRESSURE: 1174600 -11644.9 -331.158 46.1801 -331.158 -11873 -273.729 37.7872 -264.417 -13213.6 GPRESSURE: 1174600 454.613 -190.316 34.6965 -57.6121 424.206 -137.863 130.69 -269.989 -1311.97 PRESSAVG: 1174600 593.662 -133.395 96.3479 -133.395 688.523 -29.1753 89.5113 -20.1408 -1331.7 GPRESSAVG: 1174600 597.223 -147.694 93.4835 -119.629 689.663 -29.6681 95.85 -26.4706 -1333.08 ENERGY: 1174600 6471.0316 12199.2423 5044.2657 260.9745 -113341.9350 1085.3297 2.0003 0.0000 35306.5345 -52972.5564 309.3339 -88279.0909 -52790.4467 309.5180 -12243.8234 -144.3835 455139.2884 -16.5045 -15.3972 SMD 1174700 -13.88 -8.54043 -6.19666 0 0 -59.87 PRESSURE: 1174700 -11220.8 -508.527 -26.9083 -508.527 -11071.8 -247.283 -30.8179 -252.205 -12360.5 GPRESSURE: 1174700 857.297 -192.534 -43.7105 -243.07 1045.05 -13.6935 72.6753 50.7912 -520.414 PRESSAVG: 1174700 624.989 -112.532 56.51 -112.532 642.228 9.70012 51.1855 14.4893 -1230.22 GPRESSAVG: 1174700 631.454 -104 57.0164 -121.046 640.484 14.3113 50.5627 13.0829 -1233.66 ENERGY: 1174700 6294.4226 12299.9116 4893.2565 241.5365 -113441.1561 1308.7220 1.1984 0.0000 35356.2974 -53045.8111 309.7699 -88402.1086 -52861.5928 309.0477 -11551.0334 460.6455 456053.1931 12.3316 12.7577 SMD 1174800 -14.0872 -8.62726 -6.1162 0 0 -88.1684 PRESSURE: 1174800 -11903.4 -208.136 -123.53 -208.136 -11000.5 -258.53 -131.781 -262.026 -13092.9 GPRESSURE: 1174800 382.812 16.4014 -177.033 -37.8605 1026.4 -122.707 -165.749 25.5005 -1199.48 PRESSAVG: 1174800 443.548 -131.064 60.2452 -131.064 750.403 -61.8892 53.203 -65.0658 -1266.01 GPRESSAVG: 1174800 446.686 -129.408 56.5775 -122.538 754.425 -64.7448 47.3043 -67.2145 -1263.4 ENERGY: 1174800 6421.5645 12146.4641 5017.9604 241.5816 -113429.2979 1276.0324 0.8839 0.0000 35199.2298 -53125.5811 308.3938 -88324.8109 -52935.1778 308.3200 -11998.9407 69.9115 455693.8840 -24.0202 -20.7613 SMD 1174900 -14.0598 -8.66388 -6.47506 0 -0 36.151 PRESSURE: 1174900 -11406.9 -282.793 -111.781 -282.793 -11379 -267.335 -117.163 -264.77 -13658 GPRESSURE: 1174900 784.054 -247.758 -61.0946 -109.309 718.655 -251.001 -109.72 -70.9221 -1486.49 PRESSAVG: 1174900 660.688 -83.6361 -62.9998 -83.6361 784.969 -34.9417 -72.2107 -37.3311 -1345.17 GPRESSAVG: 1174900 653.905 -82.567 -55.8705 -91.9522 786.081 -36.2147 -67.0886 -38.1163 -1334.67 ENERGY: 1174900 6362.9440 12364.5740 4971.1966 236.2493 -113555.0662 1276.9518 1.9958 0.0000 35245.2672 -53095.8874 308.7971 -88341.1546 -52908.8593 309.5778 -12147.9600 5.4056 454928.6691 33.4968 35.1067 SMD 1175000 -14.4087 -8.65116 -6.49513 0 -0 42.7746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1175000 -12022.6 -94.8583 94.1713 -94.8583 -11678.2 -321.489 94.2374 -319.871 -13324.8 GPRESSURE: 1175000 546.895 -19.5608 103.634 -223.085 914.739 -322.604 115.507 -204.964 -1076.19 PRESSAVG: 1175000 494.167 -79.3572 14.0036 -79.3572 645.641 -109.163 11.7531 -109.704 -1151.37 GPRESSAVG: 1175000 488.523 -79.8349 9.36891 -83.5193 642.535 -111.143 11.6954 -109.801 -1149.83 TIMING: 1175000 CPU: 26824.4, 0.0228814/step Wall: 26824.4, 0.0228814/step, 30.6674 hours remaining, 176.097656 MB of memory 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 6341.4894 12289.7066 4999.3424 225.9531 -113409.7369 1023.6663 2.3758 0.0000 35331.4171 -53195.7862 309.5519 -88527.2033 -53017.0908 309.8200 -12341.8784 128.4828 455421.5040 -3.8526 -6.2572 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 -14.7452 -9.03299 -6.26095 0 0 -38.9262 PRESSURE: 1175100 -11692.1 -14.592 -154.781 -14.592 -12218.5 -197.717 -151.923 -203.474 -13839.6 GPRESSURE: 1175100 740.912 -126.448 -25.3048 -97.2965 440.967 -356.089 1.16821 -245.051 -1563.36 PRESSAVG: 1175100 630.731 -133.646 69.3781 -133.646 709.4 -60.5833 70.9182 -66.6766 -1351.84 GPRESSAVG: 1175100 633.065 -135.097 66.1976 -131.166 709.916 -60.8975 74.7197 -61.1639 -1357.44 ENERGY: 1175100 6419.6056 12260.6500 4886.2142 267.0820 -113343.7077 1095.4479 1.6204 0.0000 35187.3865 -53225.7013 308.2900 -88413.0877 -53037.9475 309.3067 -12583.3931 -127.1594 455696.7363 -3.9030 -4.8198 SMD 1175200 -14.37 -9.30834 -5.93821 0 0 -151.391 PRESSURE: 1175200 -12375.5 70.4469 -262.408 70.4469 -11709.3 -233.951 -265.73 -237.52 -14028.5 GPRESSURE: 1175200 131.374 89.687 -207.677 194.907 547.666 -80.1742 -181.851 -113.728 -1824.9 PRESSAVG: 1175200 563.138 0.969139 -8.80375 0.969139 749.019 7.59253 -9.20507 1.47494 -1213.26 GPRESSAVG: 1175200 551.603 -2.32306 -8.07187 8.74621 752.977 17.0868 -6.83722 -5.87943 -1212.87 ENERGY: 1175200 6374.9791 12277.3397 4971.4687 249.7963 -113070.7274 946.1681 2.2209 0.0000 35060.4793 -53188.2752 307.1781 -88248.7545 -53010.4068 307.8488 -12704.4486 -381.9523 456649.4339 32.9640 30.5705 SMD 1175300 -14.5097 -9.02129 -5.91563 0 0 -159.581 PRESSURE: 1175300 -11317.8 -267.187 -110.51 -267.187 -11564.8 -10.5551 -107.686 -8.96326 -13562.5 GPRESSURE: 1175300 1079.4 -257.307 -43.6975 -143.836 778.514 -46.7258 -117.717 -102.352 -1373.06 PRESSAVG: 1175300 612.002 -128.301 105.811 -128.301 677.386 84.8395 107.236 81.5375 -1275.18 GPRESSAVG: 1175300 622.821 -117.662 112.48 -127.543 662.232 72.6707 107.031 89.7351 -1280.19 ENERGY: 1175300 6394.8492 12187.5450 5032.2605 245.5696 -113436.9006 1325.5629 1.3217 0.0000 35095.6694 -53154.1223 307.4864 -88249.7917 -52969.7833 308.1814 -12148.3752 161.6182 456142.2465 4.7375 1.6208 SMD 1175400 -14.2495 -8.93238 -6.32351 0 0 -18.2344 PRESSURE: 1175400 -11003.9 -441.484 192.368 -441.484 -11613.5 308.153 192.879 295.037 -13064.6 GPRESSURE: 1175400 1253.3 -189.949 137.303 -260.764 910.027 250.485 25.7316 164.589 -951.372 PRESSAVG: 1175400 599.659 -84.9149 29.4118 -84.9149 668.594 9.73042 32.333 2.78699 -1342.25 GPRESSAVG: 1175400 598.183 -82.7713 21.6849 -82.4506 681.331 19.6613 36.7443 0.686822 -1341.97 ENERGY: 1175400 6323.3661 12300.6309 4984.0297 254.7394 -113757.8586 1499.1020 1.3894 0.0000 35186.4000 -53208.2012 308.2814 -88394.6012 -53026.1550 308.4449 -11894.0006 403.9864 455445.1324 -24.6670 -20.8178 SMD 1175500 -14.1023 -8.80794 -6.47188 0 -0 32.9617 PRESSURE: 1175500 -11703.9 302.594 95.2954 302.594 -12202.1 672.482 91.8667 651.497 -13750.6 GPRESSURE: 1175500 476.425 5.62603 133.109 238.905 126.435 471.277 148.975 504.116 -1659.2 PRESSAVG: 1175500 674.111 -55.1763 117.621 -55.1763 692.147 96.1703 115.902 78.9823 -1321.38 GPRESSAVG: 1175500 670.092 -65.4191 119.923 -55.8092 686.794 98.3604 99.5481 72.96 -1315.19 ENERGY: 1175500 6376.1968 12270.8957 4973.0440 249.1495 -113291.9308 949.2108 1.7051 0.0000 35225.7406 -53245.9884 308.6260 -88471.7290 -53068.2178 308.6876 -12552.1836 -352.1117 456108.1264 14.9608 13.9000 SMD 1175600 -14.3714 -9.0085 -6.20601 0 0 -59.747 PRESSURE: 1175600 -11682.3 -198.043 -31.1874 -198.043 -11618.1 278.324 -33.1746 267.412 -13468.9 GPRESSURE: 1175600 194.192 61.9238 52.8836 -198.638 298.968 204.606 111.143 180.627 -1498.66 PRESSAVG: 1175600 642.656 -83.8977 23.8702 -83.8977 648.84 226.013 19.8213 208.303 -1207.31 GPRESSAVG: 1175600 636.823 -70.6645 22.2458 -78.9341 653.228 218.709 25.6102 219.828 -1213.46 ENERGY: 1175600 6388.3571 12278.6852 4995.4593 254.1182 -113365.5688 1198.9365 1.1398 0.0000 34971.2899 -53277.5828 306.3967 -88248.8727 -53098.1738 308.9726 -12256.4067 -335.1673 456170.0689 28.0605 25.5304 SMD 1175700 -14.0853 -9.20324 -6.41582 0 -0 12.7926 PRESSURE: 1175700 -11832 -467.484 38.5867 -467.484 -11324.5 354.983 30.2468 350.958 -13199.7 GPRESSURE: 1175700 397.189 -185.441 157.356 -407.391 747.907 23.5903 66.1027 205.538 -1136.23 PRESSAVG: 1175700 506.261 -98.2832 61.4471 -98.2832 741.61 139.641 57.1623 130.844 -1310.67 GPRESSAVG: 1175700 513.185 -102.946 64.4981 -95.2891 740.504 134.65 62.1584 130.918 -1311.21 ENERGY: 1175700 6296.1860 12251.0322 4986.1483 245.5825 -113677.3818 1369.6973 2.4716 0.0000 35331.5913 -53194.6726 309.5534 -88526.2639 -53009.8990 308.9345 -12118.7421 2.9546 455161.5401 -20.9321 -19.1721 SMD 1175800 -14.4845 -9.02704 -6.41329 0 -0 11.5643 PRESSURE: 1175800 -11217 -314.733 405.064 -314.733 -11224.5 306.21 402.57 310.028 -12587.7 GPRESSURE: 1175800 997.405 -179.905 555.762 -241.462 1301.76 195.394 314.44 209.082 -638.012 PRESSAVG: 1175800 520.474 -141.207 86.4303 -141.207 658.353 167.861 80.5746 167.075 -1281.36 GPRESSAVG: 1175800 518.013 -148.065 88.1113 -147.082 662.311 177.121 79.1083 153.574 -1275.72 ENERGY: 1175800 6361.8414 12261.5698 5009.7745 250.7795 -113512.3678 1254.9769 1.7425 0.0000 35089.4142 -53282.2690 307.4316 -88371.6832 -53103.2189 309.0842 -11676.3940 553.7189 454626.1426 -34.1765 -31.7999 SMD 1175900 -14.095 -8.74988 -6.38207 0 -0 0.372976 PRESSURE: 1175900 -11857.1 -73.4109 96.1189 -73.4109 -11723.9 74.8722 89.7037 85.799 -13764.7 GPRESSURE: 1175900 246.915 119.113 58.8653 61.8578 685.774 50.5547 14.622 60.3107 -1611.6 PRESSAVG: 1175900 552.254 -114.207 154.531 -114.207 804.545 46.1275 149.509 51.3918 -1262.1 GPRESSAVG: 1175900 550.064 -114.744 151.27 -117.271 801.548 46.892 148.622 56.8928 -1262.46 ENERGY: 1175900 6331.9386 12357.3146 4972.3930 246.6457 -113232.0005 962.9127 1.3177 0.0000 35130.5797 -53228.8985 307.7923 -88359.4782 -53043.4257 308.3539 -12448.5820 -226.3035 454725.2960 31.5659 29.7178 SMD 1176000 -13.8749 -8.77545 -6.09267 0 0 -100.513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1176000 -12202.4 -256.728 360.37 -256.728 -11949.5 -97.3818 360.703 -94.0761 -14261.8 GPRESSURE: 1176000 -81.2022 -111.464 99.5436 -334.752 73.0584 113.079 187.424 -201.523 -1823.61 PRESSAVG: 1176000 472.002 -73.7126 184.192 -73.7126 757.605 55.2404 183.514 61.0636 -1224.94 GPRESSAVG: 1176000 489.473 -74.0675 180.068 -68.4434 754.557 57.3674 189.758 66.7 -1230.26 TIMING: 1176000 CPU: 26847.3, 0.0228696/step Wall: 26847.3, 0.0228696/step, 30.6453 hours remaining, 176.097656 MB of memory 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 6338.6213 12187.8503 5021.0799 255.4717 -112807.3047 686.2988 1.1889 0.0000 35174.0838 -53142.7100 308.1734 -88316.7938 -52954.6179 308.4851 -12804.5790 -610.5847 456342.1926 1.5565 4.5897 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 -14.302 -8.92135 -6.4769 0 -0 32.6204 PRESSURE: 1176100 -11350.2 -66.4906 268.425 -66.4906 -11100.1 420.97 263.576 425.503 -13099.5 GPRESSURE: 1176100 1047.9 -81.519 105.603 110.383 1252.6 328.695 196.093 116.516 -975.263 PRESSAVG: 1176100 543.565 -80.4707 159.54 -80.4707 745.74 72.3149 159.635 77.2214 -1268.61 GPRESSAVG: 1176100 545.188 -84.121 173.134 -74.1364 745.377 64.1705 151.551 64.4943 -1264.2 ENERGY: 1176100 6369.5396 12176.5196 4973.6096 245.5461 -113646.9236 1453.6116 1.3660 0.0000 35314.8349 -53111.8961 309.4066 -88426.7310 -52924.5721 309.1171 -11849.9479 441.7461 454273.7494 6.8981 8.7897 SMD 1176200 -14.6088 -8.70805 -6.58499 0 -0 69.8216 PRESSURE: 1176200 -11636.4 -70.7223 -262.696 -70.7223 -11246.9 -134.563 -269.286 -137.434 -13380.4 GPRESSURE: 1176200 820.268 -48.8687 -182.409 -126.66 859.555 -115.542 -177.202 -72.6205 -1260.11 PRESSAVG: 1176200 418.8 -20.5498 169.891 -20.5498 810.965 75.5217 164.128 74.377 -1244.62 GPRESSAVG: 1176200 414.154 -22.0559 164.915 -38.6892 809.213 76.0011 163.241 87.2477 -1250.75 ENERGY: 1176200 6423.1499 12201.8390 4971.8306 239.5950 -113364.0107 1133.2209 3.5308 0.0000 35245.6625 -53145.1818 308.8006 -88390.8443 -52956.2833 309.4335 -12087.9036 139.9032 454797.0270 -4.9508 -9.1265 LDB: ============= START OF LOAD BALANCING ============== 26860.6 LDB: ============== END OF LOAD BALANCING =============== 26860.6 SMD 1176300 -14.7036 -8.49875 -6.51251 0 -0 44.297 PRESSURE: 1176300 -11827.7 -96.5873 250.878 -96.5873 -11559.4 -17.8175 256.728 -14.4427 -13256 GPRESSURE: 1176300 370.647 121.436 82.5646 -181.663 926.951 -66.9635 294.194 -109.531 -1294.35 PRESSAVG: 1176300 353.665 -43.3237 86.4546 -43.3237 725.677 35.7053 85.7428 37.0928 -1108.82 GPRESSAVG: 1176300 353.804 -30.4087 82.9515 -46.8869 725.846 31.4652 84.1673 37.5716 -1102.98 ENERGY: 1176300 6344.5008 12055.2644 4965.6021 248.1851 -113244.0070 1148.4632 2.0146 0.0000 35335.0401 -53144.9366 309.5836 -88479.9767 -52954.6585 308.0746 -12214.4102 1.0833 454535.3934 -9.8266 -7.7782 LDB: ============= START OF LOAD BALANCING ============== 26862.9 LDB: TIME 26862.9 LOAD: AVG 1.57087 MAX 1.60684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29272 LDB: TIME 26862.9 LOAD: AVG 1.57087 MAX 1.60684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29272 LDB: ============== END OF LOAD BALANCING =============== 26862.9 SMD 1176400 -14.1965 -8.75477 -6.63284 0 -0 85.7512 PRESSURE: 1176400 -11810.5 -328.385 129.592 -328.385 -10777 217.082 124.934 219.624 -13221.1 GPRESSURE: 1176400 422.802 -76.3261 -61.0765 -352.887 1049.92 57.5709 208.553 -73.5397 -1278.99 PRESSAVG: 1176400 401.511 -98.2812 171.765 -98.2812 751.795 31.948 173.528 33.5839 -1132.98 GPRESSAVG: 1176400 396.761 -105.702 171.626 -87.2846 757.03 30.9208 178.331 33.7682 -1129.7 ENERGY: 1176400 6389.9679 12255.7631 4991.1245 250.2924 -113354.3480 1151.9203 1.0353 0.0000 35128.9788 -53185.2658 307.7783 -88314.2445 -53001.1139 308.2316 -11936.2067 64.5750 454433.5829 6.7761 8.0293 SMD 1176500 -14.5648 -8.92982 -6.35193 0 0 -12.1827 PRESSURE: 1176500 -12167.8 -379.012 159.111 -379.012 -12050.9 110.53 152.838 113.39 -13889.3 GPRESSURE: 1176500 381.975 -128.533 -27.5529 -274.33 541.458 84.732 230.696 -80.6179 -1630.24 PRESSAVG: 1176500 523.107 -146.591 67.8727 -146.591 729.398 152.393 60.6204 155.273 -1192.18 GPRESSAVG: 1176500 528.94 -149.305 77.571 -144.234 732.076 154.991 53.3094 155.488 -1194.95 ENERGY: 1176500 6416.9076 12174.3905 5008.7172 241.7009 -113352.3861 1247.1594 0.4745 0.0000 35148.0830 -53114.9528 307.9456 -88263.0359 -52931.9615 308.8948 -12702.6631 -235.6034 455020.2647 20.1091 22.0222 SMD 1176600 -13.9212 -9.10991 -6.37535 0 0 -4.39324 PRESSURE: 1176600 -11806.8 -104.124 -57.2227 -104.124 -11917.3 139.437 -60.4253 151.457 -13699.4 GPRESSURE: 1176600 673.525 133.926 -130.115 -148.785 705.231 256.136 -32.1489 155.733 -1255.59 PRESSAVG: 1176600 542.727 -71.4044 160.551 -71.4044 696.509 91.0873 155.397 100.437 -1227.38 GPRESSAVG: 1176600 540.967 -71.0263 155.204 -70.1342 697.795 94.6734 162.849 99.9568 -1234.54 ENERGY: 1176600 6380.0312 12226.3015 5030.1283 257.8458 -113119.9490 923.0111 1.7916 0.0000 35171.3420 -53129.4974 308.1494 -88300.8394 -52943.8179 308.8451 -12474.5062 41.0544 455163.1231 3.9523 1.4066 SMD 1176700 -13.6717 -8.77184 -6.43562 0 -0 16.194 PRESSURE: 1176700 -11707.3 -333.239 64.4847 -333.239 -11867.9 -4.24626 66.5624 17.2552 -13405.2 GPRESSURE: 1176700 557.331 -294.38 95.2439 -213.592 520.59 5.583 10.3779 -263.532 -1268.28 PRESSAVG: 1176700 622.624 -159.433 69.1276 -159.433 627.981 77.1264 65.2889 91.8193 -1225.87 GPRESSAVG: 1176700 615.732 -157.771 68.2398 -160.588 622.355 74.483 78.7434 91.6528 -1227.96 ENERGY: 1176700 6364.1194 12129.2175 4950.8221 238.4485 -113151.9854 1060.4320 2.1818 0.0000 35194.8897 -53211.8745 308.3557 -88406.7642 -53018.6193 308.3072 -12326.7922 -63.4516 455038.1148 8.2433 3.3766 SMD 1176800 -13.5872 -8.36756 -6.09163 0 0 -103.653 PRESSURE: 1176800 -11756.7 -287.17 -11.861 -287.17 -11284.8 56.1671 -15.78 68.453 -13564.5 GPRESSURE: 1176800 707.47 -303.327 138.735 -178.74 611.669 -30.3348 -55.9644 -55.858 -1195.01 PRESSAVG: 1176800 574.836 -171.402 142.53 -171.402 810.337 -10.0748 144.416 8.16267 -1396.52 GPRESSAVG: 1176800 574.962 -169.068 141.185 -179.42 806.075 -11.0584 129.933 5.71878 -1388.36 ENERGY: 1176800 6311.0953 12238.3292 4964.5336 240.6526 -113331.9043 1028.3383 2.2443 0.0000 35265.1857 -53281.5253 308.9716 -88546.7110 -53087.4982 308.1080 -12202.0113 41.3765 455016.1935 -3.7814 -2.4407 SMD 1176900 -13.6795 -8.84687 -5.90847 0 0 -167.629 PRESSURE: 1176900 -11828.5 -68.3601 284.328 -68.3601 -11105.5 189.096 284.642 195.805 -13578.8 GPRESSURE: 1176900 186.296 91.3216 294.583 95.8975 835.044 102.721 295.462 -15.9548 -1492.61 PRESSAVG: 1176900 532.307 -4.05363 60.9035 -4.05363 755.873 -19.2807 56.5709 -7.75166 -1320.31 GPRESSAVG: 1176900 536.829 -3.92182 54.5709 -3.2328 756.877 -16.431 45.6746 -16.0854 -1325.52 ENERGY: 1176900 6375.2379 12238.9709 4984.7079 253.7460 -112961.9688 778.2623 2.0069 0.0000 35169.6740 -53159.3629 308.1348 -88329.0369 -52977.6531 308.8622 -12170.9311 -157.0913 455368.1080 -10.7094 -10.6033 SMD 1177000 -13.9858 -9.38754 -6.11396 0 0 -96.5899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1177000 -11680.1 -12.1914 -98.156 -12.1914 -11445.2 135.867 -99.7336 146.697 -13338.7 GPRESSURE: 1177000 384.716 157.293 -16.1236 -63.79 618.024 105.458 1.25491 -38.1058 -1334.91 PRESSAVG: 1177000 551.304 59.5913 41.6829 59.5913 668.663 -10.4723 41.3878 -2.58347 -1194.35 GPRESSAVG: 1177000 554.816 69.1641 39.5954 60.4886 672.552 -4.95254 47.9488 -2.55833 -1194.86 TIMING: 1177000 CPU: 26870.2, 0.0228766/step Wall: 26870.2, 0.0228766/step, 30.6483 hours remaining, 176.097656 MB of memory 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 6320.8826 12286.4062 5004.5809 248.2274 -113233.8430 1106.6655 1.1576 0.0000 35224.7411 -53041.1816 308.6173 -88265.9227 -52851.8189 309.2341 -12154.6327 -110.7225 455765.6016 8.5374 10.8365 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 -14.5084 -9.14458 -6.34856 0 0 -15.438 PRESSURE: 1177100 -11474.8 -29.2728 249.661 -29.2728 -11594.8 126.401 247.051 140.418 -12766.5 GPRESSURE: 1177100 824.355 -66.7768 213.272 -122.876 634.398 14.5287 206.488 69.2026 -661.156 PRESSAVG: 1177100 547.207 54.8761 -12.7313 54.8761 662.933 12.2627 -17.1091 23.184 -1318.87 GPRESSAVG: 1177100 546.513 40.705 -1.31336 48.496 666.552 -1.67719 -22.1787 47.3796 -1318.66 ENERGY: 1177100 6387.4711 12178.9543 4944.4156 244.2749 -113451.3785 1331.2179 1.5304 0.0000 35378.1452 -52985.3689 309.9613 -88363.5141 -52794.8203 309.6449 -11945.3912 265.8654 454706.8713 -36.2417 -35.1986 SMD 1177200 -14.1978 -9.31436 -6.38276 0 0 -3.9046 PRESSURE: 1177200 -12270.1 -11.4402 87.1256 -11.4402 -12397.1 -274.07 93.9062 -258.993 -13787.2 GPRESSURE: 1177200 257.493 151.795 118.182 162.261 127.234 -299.651 130.402 -478.689 -1829.76 PRESSAVG: 1177200 600.658 -16.1156 6.17104 -16.1156 709.121 -19.8782 10.6737 -3.68758 -1266.9 GPRESSAVG: 1177200 601.517 -16.8845 7.84042 -10.5129 709.355 -21.8777 13.5497 -16.3969 -1263.66 ENERGY: 1177200 6437.1942 12204.1486 4908.2805 270.1187 -113214.0061 1241.6251 1.8608 0.0000 35215.4772 -52935.3009 308.5361 -88150.7781 -52751.4426 309.5624 -12818.1140 -481.6777 456078.4862 14.2937 15.7360 SMD 1177300 -14.1071 -8.90854 -5.96541 0 0 -149.239 PRESSURE: 1177300 -11723.4 29.826 181.517 29.826 -11539.7 11.5426 198.585 27.0753 -13692.5 GPRESSURE: 1177300 759.788 79.9157 189.462 122.22 1008.87 -143.933 167.964 -117.089 -1349.44 PRESSAVG: 1177300 584.481 82.2176 130.173 82.2176 680.03 -62.2768 141.861 -44.4218 -1312.2 GPRESSAVG: 1177300 585.626 90.1379 122.844 87.9636 673.505 -55.3456 140.239 -39.406 -1309.11 ENERGY: 1177300 6378.4679 12134.5571 4982.9863 249.9990 -113523.4674 1430.3498 3.6097 0.0000 35376.5019 -52966.9957 309.9469 -88343.4976 -52782.3166 309.6053 -12318.5217 139.7370 455760.1423 -15.8953 -16.6595 SMD 1177400 -14.2221 -8.59907 -5.98948 0 0 -141.223 PRESSURE: 1177400 -11931 43.6853 575.79 43.6853 -11962.8 13.2423 592.571 18.0976 -13330.8 GPRESSURE: 1177400 479.518 47.2338 430.522 45.9285 522.999 88.5404 428.259 25.6765 -983.113 PRESSAVG: 1177400 592.715 4.78748 247.261 4.78748 702.212 -101.355 263.405 -89.4308 -1280.89 GPRESSAVG: 1177400 592.729 1.31476 241.146 -0.171684 699.627 -95.0596 271.923 -97.9116 -1287.59 ENERGY: 1177400 6365.5005 12303.8654 5038.3758 231.4991 -113301.2037 1133.4846 2.5490 0.0000 35187.4975 -53038.4318 308.2910 -88225.9294 -52855.8461 309.5101 -12408.2356 6.4681 455919.9969 4.6805 1.5886 SMD 1177500 -13.7971 -8.68133 -6.42319 0 -0 9.09963 PRESSURE: 1177500 -11700.1 134.756 436.401 134.756 -11631.3 -224.604 443.133 -215.525 -13050.3 GPRESSURE: 1177500 691.647 11.8915 387.875 -92.7482 814.652 -10.0631 484.204 -237.922 -813.94 PRESSAVG: 1177500 533.683 -43.7077 185.361 -43.7077 740.348 -121.891 196.69 -118.139 -1323.01 GPRESSAVG: 1177500 528.553 -50.2644 187.608 -41.1422 740.379 -122.091 184.687 -117.228 -1318.59 ENERGY: 1177500 6440.7730 12249.1348 5007.1451 250.3111 -113516.8502 1456.5442 1.9024 0.0000 35005.9288 -53105.1107 306.7002 -88111.0395 -52925.8529 308.0854 -12127.2293 230.7866 454914.3189 -16.3264 -16.5531 SMD 1177600 -13.863 -9.24035 -6.43132 0 -0 11.5762 PRESSURE: 1177600 -11160.9 -147.623 61.2086 -147.623 -11664.9 73.4827 68.6953 78.7995 -13085.8 GPRESSURE: 1177600 659.891 -79.0386 31.4704 -80.3265 443.509 231.68 114.224 92.9485 -1028.26 PRESSAVG: 1177600 544.671 11.8465 137.579 11.8465 727.821 -121.958 144.302 -112.799 -1267.99 GPRESSAVG: 1177600 533.29 13.774 149.409 12.638 734.924 -135.684 156.526 -105.905 -1267.28 ENERGY: 1177600 6289.8396 12283.2267 5044.0648 251.9221 -113190.2656 1204.9124 1.5181 0.0000 34985.2944 -53129.4876 306.5194 -88114.7819 -52942.3246 308.4044 -11970.5320 25.0457 455210.6250 1.4990 0.3111 SMD 1177700 -14.2891 -8.96129 -6.19094 0 0 -72.2797 PRESSURE: 1177700 -11854.8 11.3243 33.0766 11.3243 -12018.8 -239.769 40.5316 -236.356 -13464.9 GPRESSURE: 1177700 36.0428 -88.5614 4.81436 103.136 257.582 -110.716 -194.666 -267.811 -1291.05 PRESSAVG: 1177700 482.951 -44.6593 215.891 -44.6593 734.174 -69.3725 223.245 -64.2224 -1180.6 GPRESSAVG: 1177700 490.958 -34.6292 204.757 -42.8825 735.519 -64.5802 203.872 -65.4853 -1182.38 ENERGY: 1177700 6337.3727 12272.0730 4994.4190 245.6252 -113353.2862 1065.1579 1.5378 0.0000 35251.3236 -53185.7770 308.8502 -88437.1007 -53004.0565 308.3218 -12446.1668 -332.4766 454952.0554 12.1741 14.6998 SMD 1177800 -14.5225 -8.44095 -6.38584 0 0 -4.91952 PRESSURE: 1177800 -11294.1 115.075 349.6 115.075 -11341.7 -7.88601 353.483 -1.66902 -13191.7 GPRESSURE: 1177800 750.724 54.7951 198.171 121.628 1079.77 218.339 277.117 -290.42 -960.091 PRESSAVG: 1177800 440.063 -36.3514 180.693 -36.3514 769.225 -101.267 185.936 -97.8046 -1149.51 GPRESSAVG: 1177800 442.026 -37.433 181.898 -37.4899 765.356 -106.205 197.974 -102.587 -1145.67 ENERGY: 1177800 6419.3183 12167.4116 4985.6802 237.9939 -113076.3716 1255.7373 2.1207 0.0000 34787.6466 -53220.4628 304.7877 -88008.1094 -53039.4238 308.5932 -11942.5184 290.1336 455593.0314 19.9246 20.5700 SMD 1177900 -14.7527 -8.6933 -6.61356 0 -0 73.8433 PRESSURE: 1177900 -11603.2 222.535 359.436 222.535 -11493.4 -266.167 357.06 -264.744 -13601.4 GPRESSURE: 1177900 570.458 232.839 182.788 -21.7048 681.996 -176.485 70.2319 -39.0965 -1314 PRESSAVG: 1177900 478.945 -13.4127 157.954 -13.4127 748.36 -120.283 158.515 -116.182 -1238.43 GPRESSAVG: 1177900 481.433 -11.2052 153.672 -18.56 744.255 -107.348 160.863 -119.311 -1241.32 ENERGY: 1177900 6254.3552 12357.1070 4983.8832 250.1791 -113249.6055 1122.8156 2.2685 0.0000 35042.6138 -53236.3830 307.0216 -88278.9968 -53047.8553 307.1278 -12232.7057 -20.5140 455711.6705 -3.7073 -5.2114 SMD 1178000 -14.8241 -9.01099 -6.46361 0 -0 21.4024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1178000 -11647.1 -305.915 10.6444 -305.915 -12004.6 111.118 10.705 113.267 -13773.9 GPRESSURE: 1178000 721.329 -206.628 20.6572 -290.229 385.601 173.202 -8.31333 -0.704152 -1641.24 PRESSAVG: 1178000 561.443 -71.3623 58.2851 -71.3623 694.285 -41.9991 57.8967 -39.2247 -1260.06 GPRESSAVG: 1178000 559.978 -86.2436 69.8971 -68.1283 686.42 -43.217 58.5873 -46.1446 -1251.89 TIMING: 1178000 CPU: 26893, 0.0228472/step Wall: 26893, 0.0228472/step, 30.6025 hours remaining, 176.097656 MB of memory 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 6402.0979 12284.2667 4987.7464 252.5964 -113334.7754 1169.0858 2.1433 0.0000 34969.1847 -53267.6541 306.3782 -88236.8388 -53088.7454 307.6571 -12475.2141 -178.1018 455005.4771 -1.4456 -1.8297 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 -14.315 -8.84075 -6.05638 0 0 -120.415 PRESSURE: 1178100 -11689.1 -66.6593 34.2437 -66.6593 -11621.4 -290.401 43.8372 -272.721 -13687.9 GPRESSURE: 1178100 666.586 186.969 104.764 -122.264 674.114 -113.825 27.2791 -301.448 -1693.37 PRESSAVG: 1178100 679.909 -45.9169 27.4626 -45.9169 741.659 -83.2056 29.6639 -73.6954 -1348.07 GPRESSAVG: 1178100 677.629 -35.3525 31.7551 -45.7506 750.595 -94.1051 32.716 -63.4769 -1360.03 ENERGY: 1178100 6333.9086 12226.8878 4943.6927 258.7190 -113347.6145 1198.3144 3.9936 0.0000 35252.6973 -53129.4013 308.8622 -88382.0985 -52936.5484 309.0101 -12332.8198 -117.5561 455391.8878 24.4978 22.7321 SMD 1178200 -14.5983 -9.3021 -5.9289 0 0 -165.048 PRESSURE: 1178200 -11596.5 106.961 32.2672 106.961 -11307 -669.341 42.2851 -655.312 -13619.6 GPRESSURE: 1178200 371.541 162.077 -159.13 271.271 574.92 -275.77 9.7573 -515.51 -1581.69 PRESSAVG: 1178200 555.606 -83.8111 82.9559 -83.8111 747.143 -148.15 93.8398 -130.709 -1268.06 GPRESSAVG: 1178200 550.031 -91.1539 75.0921 -82.8799 739.652 -137.442 82.024 -124.473 -1260.45 ENERGY: 1178200 6357.7798 12382.8348 5010.3560 277.7075 -113357.5561 1073.0363 2.4195 0.0000 35155.0908 -53098.3314 308.0070 -88253.4222 -52919.2225 308.8274 -12174.3944 -211.7442 456264.5402 11.5633 9.7431 SMD 1178300 -14.5542 -9.08999 -6.28542 0 0 -41.5404 PRESSURE: 1178300 -11344.7 -401.604 -19.4256 -401.604 -10701 -185.166 -19.9806 -166.232 -12930.7 GPRESSURE: 1178300 612.726 -40.8955 -198.12 -163.997 1334.68 -108.374 -19.2851 -293.004 -686.169 PRESSAVG: 1178300 687.207 -144.263 18.1204 -144.263 734.731 -120.496 22.6859 -107.09 -1425.98 GPRESSAVG: 1178300 692.481 -137.076 7.97081 -141.323 743.736 -123.751 32.3732 -110.446 -1421.42 ENERGY: 1178300 6374.3334 12168.7427 4992.1137 239.3638 -113562.0711 1415.7292 2.0729 0.0000 35272.3287 -53097.3866 309.0342 -88369.7153 -52912.3934 309.2641 -11658.7713 420.4110 455180.9400 -1.3466 4.9328 SMD 1178400 -14.4043 -8.58021 -6.46132 0 -0 19.2186 PRESSURE: 1178400 -11370.5 -9.1804 219.804 -9.1804 -11563.8 -61.0455 221.612 -53.5949 -13258.4 GPRESSURE: 1178400 683.802 -24.691 77.8873 73.5874 339.022 105.153 63.5341 54.6336 -1108.7 PRESSAVG: 1178400 694.666 -75.7323 -46.1495 -75.7323 654.786 -63.6496 -47.1088 -51.7539 -1316.25 GPRESSAVG: 1178400 695.608 -84.7092 -36.22 -67.9685 654.768 -61.4888 -44.0035 -53.6598 -1324.25 ENERGY: 1178400 6450.9230 12238.0261 5028.1255 229.0556 -113386.4854 1249.8291 2.7158 0.0000 35140.9701 -53046.8403 307.8833 -88187.8104 -52868.9846 308.0100 -12064.2626 -28.6238 456147.3280 11.0668 8.7079 SMD 1178500 -14.642 -8.32013 -5.99762 0 0 -142.217 PRESSURE: 1178500 -11329.8 18.3204 47.981 18.3204 -11139.6 -156.105 53.7927 -155.26 -13609.7 GPRESSURE: 1178500 755.478 123.372 33.909 -28.433 853.004 -114.327 92.7746 105.394 -1410.1 PRESSAVG: 1178500 623.19 42.3289 121.131 42.3289 618.678 26.8778 128.772 29.7786 -1266.41 GPRESSAVG: 1178500 622.239 40.6643 114.231 30.0098 628.692 23.6977 125.488 24.3867 -1268.36 ENERGY: 1178500 6431.9113 12026.7532 4976.6583 236.0075 -113184.2429 1171.3003 1.8248 0.0000 35323.8754 -53015.9120 309.4858 -88339.7874 -52830.2475 308.6393 -12026.3508 66.1286 456491.9081 -8.1812 -5.8089 SMD 1178600 -14.799 -8.59707 -6.2008 0 0 -71.9811 PRESSURE: 1178600 -11625.8 -245.148 235.751 -245.148 -11809.8 45.621 237.271 63.1955 -13790.5 GPRESSURE: 1178600 545.453 -97.7841 296.756 -166.106 484.897 -73.0728 313.09 16.1614 -1623.45 PRESSAVG: 1178600 541.1 -56.6805 79.8685 -56.6805 739.449 -21.4533 82.6132 -13.7764 -1297.39 GPRESSAVG: 1178600 545.912 -51.8013 85.2946 -53.713 735.818 -18.2654 81.3077 -14.1724 -1291.77 ENERGY: 1178600 6377.5968 12244.7920 4998.5783 258.1256 -113096.7949 1040.4291 4.6103 0.0000 35180.5604 -52992.1024 308.2302 -88172.6627 -52802.1546 308.7506 -12408.7240 -197.7012 456508.9981 -5.6141 -3.3481 SMD 1178700 -14.812 -8.57581 -6.47465 0 -0 22.8049 PRESSURE: 1178700 -11935.6 26.6769 -74.5692 26.6769 -11635.6 108.622 -72.3146 122.611 -14087.1 GPRESSURE: 1178700 527.485 -12.1233 43.0744 17.185 944.658 -74.6206 227.534 76.7782 -1721.7 PRESSAVG: 1178700 578.536 -29.5096 28.3205 -29.5096 754.778 -56.6962 30.8706 -40.783 -1333.05 GPRESSAVG: 1178700 587.9 -36.3277 26.5304 -25.9654 756.512 -59.4237 28.5959 -43.4651 -1341.14 ENERGY: 1178700 6301.0239 12313.9905 4994.5041 247.2376 -113396.1033 1236.7228 3.8134 0.0000 35378.4440 -52920.3669 309.9639 -88298.8109 -52732.8329 309.5679 -12552.7573 -83.1864 455172.4706 0.0887 1.0915 SMD 1178800 -14.4487 -8.24305 -6.42314 0 -0 4.56479 PRESSURE: 1178800 -11871.6 -268.023 470.818 -268.023 -11400.4 65.1539 463.479 66.3655 -13560.5 GPRESSURE: 1178800 708.352 81.484 516.863 -57.2655 1207.74 -50.3504 377.333 154.593 -1264.11 PRESSAVG: 1178800 531.914 1.50634 107.139 1.50634 727.464 115.898 106.516 122.792 -1293.34 GPRESSAVG: 1178800 524.476 4.26771 112.897 6.29153 715.42 116.122 101.517 124.556 -1286.37 ENERGY: 1178800 6257.4779 12275.0264 4989.7147 237.5817 -113523.8989 1390.3308 2.1261 0.0000 35387.7663 -52983.8749 310.0456 -88371.6412 -52797.8366 309.8667 -12277.4868 217.3274 454603.9883 -11.3193 -15.4920 SMD 1178900 -14.6544 -8.67366 -5.89122 0 0 -180.57 PRESSURE: 1178900 -11776.4 12.7353 71.557 12.7353 -11527.9 574.263 64.5986 579.909 -13545.7 GPRESSURE: 1178900 882.141 50.5824 -20.209 -19.0554 852.805 312.099 18.7248 328.719 -1218.27 PRESSAVG: 1178900 525.254 -1.34558 115.499 -1.34558 749.129 5.51566 109.493 10.9577 -1172.08 GPRESSAVG: 1178900 526.223 -2.42915 104.717 -8.49073 750.248 8.67332 108.851 2.19783 -1170.41 ENERGY: 1178900 6386.4563 12180.0207 5027.2414 256.9899 -113260.6482 1252.0377 1.5136 0.0000 35200.3432 -52956.0456 308.4035 -88156.3888 -52769.4812 309.7820 -12283.3344 172.2270 454689.2528 34.1008 35.3527 SMD 1179000 -14.6172 -8.55956 -6.28336 0 0 -44.6878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1179000 -12011.7 -24.7355 341.22 -24.7355 -11184.2 145.043 337.801 162.239 -12849.7 GPRESSURE: 1179000 421.329 142.533 214.919 87.0402 940.056 177.495 372.896 273.782 -1003.3 PRESSAVG: 1179000 522.867 63.2828 66.3974 63.2828 685.953 75.0402 60.3429 86.9189 -1183.37 GPRESSAVG: 1179000 513.927 68.8368 68.9804 49.3643 683.733 65.8405 68.3028 92.1918 -1192.19 TIMING: 1179000 CPU: 26915.9, 0.0228627/step Wall: 26915.9, 0.0228627/step, 30.617 hours remaining, 176.097656 MB of memory 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 6395.8194 12209.7539 5005.7486 253.0011 -113232.8228 1253.1280 3.4161 0.0000 35105.9248 -53006.0307 307.5763 -88111.9555 -52822.8712 308.6521 -12015.2233 119.3607 455757.2600 8.4815 1.8249 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 -14.5949 -8.18883 -6.68476 0 -0 94.4093 PRESSURE: 1179100 -11692.7 156.277 253.74 156.277 -11356.1 -42.1278 254.486 -32.7442 -12791.7 GPRESSURE: 1179100 306.359 5.42915 287.187 -88.1774 454.339 -287.19 464.121 39.6101 -1193.89 PRESSAVG: 1179100 514.448 78.7152 96.5797 78.7152 722.798 5.02376 94.4672 17.8712 -1268.61 GPRESSAVG: 1179100 524.509 77.5713 98.4065 83.2652 722.311 7.71276 88.6311 26.9623 -1267.02 ENERGY: 1179100 6403.8878 12184.4405 5009.4638 250.1138 -113511.8950 1349.2876 3.6483 0.0000 35346.1238 -52964.9293 309.6808 -88311.0531 -52777.4453 309.2365 -11946.8417 -144.3963 456034.4897 -10.4530 -6.7338 SMD 1179200 -14.6095 -7.72298 -6.98135 0 -0 197.096 PRESSURE: 1179200 -11683 81.2362 -52.1335 81.2362 -11283.5 53.8113 -54.6752 65.2619 -13244.6 GPRESSURE: 1179200 222.695 160.81 56.9037 69.6858 457.946 31.7327 126.269 45.642 -1428.64 PRESSAVG: 1179200 415.608 -1.20671 43.0126 -1.20671 759.121 46.5597 40.947 56.3624 -1140.3 GPRESSAVG: 1179200 414.049 2.13913 45.9299 1.26417 764.864 51.7311 44.8937 48.7679 -1136.95 ENERGY: 1179200 6422.1525 12133.9192 5033.8882 248.7153 -113480.9778 1380.7611 2.4988 0.0000 35269.7632 -52989.2795 309.0117 -88259.0427 -52798.6151 309.9987 -12070.3518 -249.3336 456047.7293 11.4751 13.9888 SMD 1179300 -14.7218 -7.87512 -6.95285 0 -0 186.845 PRESSURE: 1179300 -11216.5 -34.029 -123.839 -34.029 -10748.8 141.252 -123.635 142.075 -12593.7 GPRESSURE: 1179300 1020.7 96.7476 -70.4441 11.9816 1152.57 153.04 88.5445 128.155 -475.307 PRESSAVG: 1179300 446.062 -20.4289 61.449 -20.4289 809.868 93.9887 61.854 100.204 -1254.65 GPRESSAVG: 1179300 446.951 -30.9983 66.9706 -9.87799 816.537 89.7168 57.057 98.9604 -1247.3 ENERGY: 1179300 6438.0851 12258.0575 5057.6004 262.8476 -113383.4908 1449.2119 1.0673 0.0000 35020.7716 -52895.8495 306.8302 -87916.6211 -52716.6316 309.8186 -11519.6363 565.9885 456143.4158 0.4274 5.3950 SMD 1179400 -14.9289 -8.42308 -6.75229 0 -0 116.824 PRESSURE: 1179400 -12294.7 2.14066 177.295 2.14066 -11812.6 215.679 176.573 224.192 -13675.8 GPRESSURE: 1179400 56.7836 -80.3906 146.656 -66.3792 450.69 124.763 104.356 136.776 -1762.69 PRESSAVG: 1179400 465.763 78.6469 59.7378 78.6469 639.194 29.0545 59.6095 37.0094 -1221.13 GPRESSAVG: 1179400 462.11 73.3682 54.5992 75.5706 641.379 40.1068 61.7205 32.8593 -1222.68 ENERGY: 1179400 6400.1844 12130.4959 5059.0326 237.4997 -113015.1657 1051.5926 2.1262 0.0000 35255.7257 -52878.5086 308.8887 -88134.2343 -52690.1282 308.9164 -12594.3460 -418.4054 456816.8283 -38.7232 -39.7295 SMD 1179500 -14.4464 -8.35392 -6.83967 0 -0 146.834 PRESSURE: 1179500 -12703.4 -83.123 -69.1232 -83.123 -12464.2 198.616 -65.5113 208.315 -13440.1 GPRESSURE: 1179500 -398.719 25.9469 -8.57458 80.7119 137.113 108.015 -65.3389 167.733 -1395.78 PRESSAVG: 1179500 406.395 -33.7993 114.673 -33.7993 763.826 -110.042 115.861 -103.847 -1218.11 GPRESSAVG: 1179500 406.347 -14.016 115.947 -32.5416 763.622 -127.788 124.193 -88.8271 -1226.19 ENERGY: 1179500 6408.4311 12300.4222 5015.0631 238.9376 -113131.9059 1045.2797 2.4102 0.0000 35258.6413 -52862.7207 308.9143 -88121.3620 -52674.8356 309.3291 -12869.2252 -552.4628 456800.1970 -15.9626 -18.7414 SMD 1179600 -14.417 -7.62373 -6.51146 0 -0 32.4669 PRESSURE: 1179600 -12883.2 170.923 -18.2336 170.923 -12431.2 255.097 -9.24801 261.31 -14233 GPRESSURE: 1179600 -216.27 81.0118 -180.169 -38.1981 369.386 58.4646 -15.504 61.6342 -1765.28 PRESSAVG: 1179600 477.062 70.2373 -28.8053 70.2373 729.848 67.1138 -22.4058 74.3395 -1190.91 GPRESSAVG: 1179600 476.868 69.2587 -30.1271 55.9714 727.476 73.7099 -19.7725 73.0248 -1182.28 ENERGY: 1179600 6411.4809 12239.5227 5012.0615 230.1396 -113147.9851 1130.1027 1.7027 0.0000 35198.9664 -52924.0086 308.3915 -88122.9751 -52742.5947 309.2175 -13182.4792 -537.3878 456902.1749 5.3317 7.3531 SMD 1179700 -14.6011 -7.79478 -5.85332 0 0 -196.514 PRESSURE: 1179700 -11449.3 64.6542 -177.732 64.6542 -11719.3 -109.357 -167.606 -101.805 -13472.9 GPRESSURE: 1179700 1023.79 90.5284 -104.962 -52.1129 992.583 -153.482 45.7281 60.4031 -946.105 PRESSAVG: 1179700 569.71 -30.6992 15.6973 -30.6992 754.461 -13.0156 28.4575 -4.12522 -1291.27 GPRESSAVG: 1179700 568.242 -38.7946 20.2139 -18.4464 746.541 -8.27185 24.1839 -1.88478 -1298.77 ENERGY: 1179700 6306.6661 12234.4818 5023.1483 239.4393 -112793.7977 1033.7747 2.2326 0.0000 35037.4985 -52916.5563 306.9768 -87954.0548 -52737.0360 308.2974 -12213.8381 356.7568 457419.0652 10.9656 5.3359 SMD 1179800 -14.2467 -8.59304 -6.35855 0 0 -21.349 PRESSURE: 1179800 -11787.8 -62.7004 357.275 -62.7004 -11805.1 -252.18 369.453 -254.728 -13269.5 GPRESSURE: 1179800 290.992 139.835 513.82 -115.736 298.475 -94.4874 504.773 -118.613 -1407.98 PRESSAVG: 1179800 502.242 26.2483 111.579 26.2483 659.804 -6.28037 121.724 -5.99259 -1191.5 GPRESSAVG: 1179800 496.511 26.216 111.446 31.77 654.52 -0.965696 125.351 -16.6715 -1195.01 ENERGY: 1179800 6379.1189 12175.6706 5046.8838 261.0237 -113015.9953 1256.1888 2.6437 0.0000 35095.1291 -52799.3367 307.4817 -87894.4658 -52617.1949 308.9495 -12287.4771 -272.8392 458048.7623 -9.8190 -14.6596 SMD 1179900 -14.2062 -9.18034 -6.93914 0 -0 179.999 PRESSURE: 1179900 -10768.5 -121.171 175.726 -121.171 -11279.9 -70.9632 176.266 -78.5517 -12774.1 GPRESSURE: 1179900 921.376 -56.5622 351.348 34.3505 779.52 -155.169 222.302 -0.514619 -948.045 PRESSAVG: 1179900 506.886 26.1684 100.582 26.1684 612.467 -62.9364 107.075 -66.3056 -1189.04 GPRESSAVG: 1179900 510.256 28.4336 97.9435 27.0225 613.482 -66.0416 102.498 -64.9832 -1187.31 ENERGY: 1179900 6209.4365 12187.2647 5066.0632 234.8487 -112876.9049 1053.3568 1.8128 0.0000 35232.3131 -52891.8090 308.6836 -88124.1222 -52709.6817 308.5518 -11607.5206 250.9504 456529.0777 -23.2272 -21.1918 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1180000 -14.0986 -9.18151 -6.90571 0 -0 168.04 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1180000 -11175.8 92.8975 -9.24917 92.8975 -11835.1 160.91 -6.82902 145.838 -13437.4 GPRESSURE: 1180000 491.338 143.498 121.849 199.679 292.399 221.341 202.328 148.262 -1334.94 PRESSAVG: 1180000 568.317 60.48 28.709 60.48 556.748 -25.3502 31.2965 -37.5245 -1092.94 GPRESSAVG: 1180000 570.635 67.5861 26.0674 50.4137 563.056 -23.9084 32.6075 -33.4793 -1089.77 TIMING: 1180000 CPU: 26938.7, 0.0228379/step Wall: 26938.7, 0.0228379/step, 30.5774 hours remaining, 176.097656 MB of memory 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 6488.9466 12210.4038 5105.2539 268.3096 -113293.3347 1192.3447 2.3486 0.0000 35236.8739 -52788.8536 308.7236 -88025.7275 -52613.8152 309.7859 -12149.4472 -183.7357 456516.8963 10.7082 14.6401 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 -14.5271 -8.44516 -6.40024 0 0 -7.90691 PRESSURE: 1180100 -11572.3 -48.7077 238.942 -48.7077 -11573 -146.89 252.309 -161.001 -13233.3 GPRESSURE: 1180100 675.832 -13.2851 235.016 -149.837 712.407 99.5056 121.919 -47.3681 -1231.87 PRESSAVG: 1180100 541.175 -5.69687 69.2625 -5.69687 686.105 -67.8808 78.1536 -81.3871 -1238.08 GPRESSAVG: 1180100 544.67 -14.6679 74.6846 -6.13227 688.114 -72.3026 71.4556 -87.5111 -1238.25 ENERGY: 1180100 6339.6364 12182.5446 5042.7288 237.1656 -113187.2136 1234.1444 3.6010 0.0000 35184.3566 -52963.0362 308.2635 -88147.3928 -52777.9533 309.8054 -12126.2018 52.1217 457482.7737 -3.5990 -1.8235 SMD 1180200 -14.9435 -9.22201 -6.14703 0 0 -96.2181 PRESSURE: 1180200 -11690 -39.2881 592.179 -39.2881 -11147.7 -276.228 600.656 -295.616 -13135.7 GPRESSURE: 1180200 679.552 42.3219 507.007 14.2597 1084.47 -205.291 542.485 -119.073 -1127.66 PRESSAVG: 1180200 517.777 129.233 193.939 129.233 717.531 -27.9309 206.062 -47.077 -1185.86 GPRESSAVG: 1180200 521.779 121.916 194.825 121.482 712.578 -23.9034 208.301 -46.9241 -1185.89 ENERGY: 1180200 6434.9714 12105.9193 5069.5882 242.1748 -113291.7401 1306.1611 3.5346 0.0000 35056.8055 -53072.5852 307.1459 -88129.3907 -52886.4144 308.5831 -11991.1623 212.1219 456031.6676 16.4837 16.1572 LDB: ============= START OF LOAD BALANCING ============== 26952 LDB: ============== END OF LOAD BALANCING =============== 26952 SMD 1180300 -14.2657 -9.14657 -6.56346 0 -0 48.1018 PRESSURE: 1180300 -12013.4 -159.939 215.148 -159.939 -11742.5 -254.737 221.739 -274.876 -14136.5 GPRESSURE: 1180300 522.242 -89.8635 44.2401 -273.657 404.489 -57.2873 123.377 -138 -2156.67 PRESSAVG: 1180300 417.958 15.4293 153.504 15.4293 748.934 -85.6934 160.661 -103.959 -1291.91 GPRESSAVG: 1180300 420.379 23.9487 151.691 15.0784 756.698 -87.9472 158.629 -96.564 -1291.7 ENERGY: 1180300 6476.8703 12125.6239 5087.5769 252.5600 -113186.8081 1184.6059 2.0468 0.0000 35025.5080 -53032.0163 306.8717 -88057.5243 -52858.1941 308.2244 -12630.8181 -409.9802 455318.6505 -41.6721 -38.2068 LDB: ============= START OF LOAD BALANCING ============== 26954.3 LDB: TIME 26954.3 LOAD: AVG 1.57203 MAX 1.61346 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29306 LDB: TIME 26954.3 LOAD: AVG 1.57203 MAX 1.61346 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29306 LDB: ============== END OF LOAD BALANCING =============== 26954.3 SMD 1180400 -14.1841 -8.81116 -6.51187 0 -0 29.8306 PRESSURE: 1180400 -11858.4 130.89 148.507 130.89 -11276.5 22.5482 151.067 12.0483 -13161.1 GPRESSURE: 1180400 691.087 -24.3374 257.16 -55.651 1107.65 131.002 115.034 138.544 -1061.83 PRESSAVG: 1180400 512.854 55.7838 93.3274 55.7838 847.411 -72.2626 98.7629 -85.7295 -1318.14 GPRESSAVG: 1180400 507.842 54.1326 89.0819 62.4482 837.788 -79.9475 102.924 -77.9171 -1314.1 ENERGY: 1180400 6438.2586 12150.0049 5049.6196 255.7755 -113242.6416 1084.4830 1.3959 0.0000 35184.1746 -53078.9296 308.2619 -88263.1042 -52896.4294 309.5063 -12098.6442 245.6365 455258.0450 14.0432 10.5098 SMD 1180500 -14.6404 -8.69296 -6.39284 0 0 -11.8674 PRESSURE: 1180500 -12122.9 376.706 344.619 376.706 -12252 -89.8918 351.108 -103.702 -13673 GPRESSURE: 1180500 409.745 262.068 114.817 98.0248 280.647 17.7726 187.077 -143.286 -1390.08 PRESSAVG: 1180500 538.075 81.2613 113.94 81.2613 764.261 -82.9649 117.334 -94.5907 -1315.79 GPRESSAVG: 1180500 531.656 83.3505 126.49 74.2945 761.445 -81.5903 104.792 -101.571 -1312.22 ENERGY: 1180500 6313.0883 12112.0335 5045.8136 246.7301 -113328.1270 1168.1752 1.9721 0.0000 35306.7015 -53133.6129 309.3354 -88440.3144 -52948.8416 309.4051 -12682.6684 -233.2296 455437.4122 -4.4843 -6.3718 SMD 1180600 -14.7735 -8.30477 -6.27741 0 0 -52.3159 PRESSURE: 1180600 -11554.8 317.743 133.608 317.743 -11418.3 -302.44 138.287 -310.826 -13198.6 GPRESSURE: 1180600 489.495 150.058 0.424514 -111.144 619.413 -41.2267 -51.4859 -229.512 -1241.19 PRESSAVG: 1180600 518.248 31.7023 121.139 31.7023 761.215 -105.42 127.627 -113.566 -1344.66 GPRESSAVG: 1180600 517.061 24.8777 114.55 40.9104 767.961 -94.7095 140.853 -119.796 -1349.3 ENERGY: 1180600 6333.0789 12226.1749 4959.5896 243.0632 -113064.6141 967.0177 1.2496 0.0000 35256.9182 -53077.5220 308.8992 -88334.4402 -52894.5945 309.0986 -12057.2499 -44.0948 454346.1585 -21.7333 -21.4251 SMD 1180700 -14.7029 -8.21448 -6.44583 0 -0 5.84669 PRESSURE: 1180700 -11398.2 -237.084 -331.679 -237.084 -11390.8 -166.554 -337.463 -173.024 -13978 GPRESSURE: 1180700 537.335 -34.8339 -91.016 -58.7952 644.639 -184.906 -161.113 -158.701 -1768.79 PRESSAVG: 1180700 657.209 59.4456 -22.7265 59.4456 720.015 -27.9218 -22.4021 -35.7552 -1346.66 GPRESSAVG: 1180700 662.631 65.8148 -19.7013 71.0858 718.834 -25.8736 -28.6472 -37.8281 -1349.02 ENERGY: 1180700 6392.0126 12112.9040 5026.8030 252.7372 -113194.7625 1017.3794 1.5008 0.0000 35214.7230 -53176.7025 308.5295 -88391.4256 -52984.8814 309.2516 -12255.6618 -195.6055 454507.5702 10.1871 10.8151 SMD 1180800 -14.1325 -8.34803 -6.67305 0 -0 84.4355 PRESSURE: 1180800 -11410.5 -153.119 76.7892 -153.119 -11732.2 183.597 74.1144 177.31 -14085.8 GPRESSURE: 1180800 666.474 -107.757 75.0991 74.7358 670.677 103.523 -57.8413 91.0444 -1636.55 PRESSAVG: 1180800 731.607 49.5178 63.3795 49.5178 696.754 -61.1744 57.4321 -64.6534 -1430.9 GPRESSAVG: 1180800 732.007 44.6448 74.0447 39.7848 693.499 -66.3802 53.4642 -60.4594 -1428.92 ENERGY: 1180800 6393.9473 12141.4825 5001.7607 249.1333 -113577.9714 1350.8568 1.6324 0.0000 35175.0834 -53264.0751 308.1822 -88439.1585 -53079.5575 309.2788 -12409.4850 -99.8011 454079.2543 -0.8470 -1.1376 SMD 1180900 -14.3458 -8.89478 -6.03917 0 0 -136.121 PRESSURE: 1180900 -11118.3 122.085 184.267 122.085 -10911.4 -175.733 185.226 -168.6 -13651.8 GPRESSURE: 1180900 1134.29 -90.5347 273.049 25.8879 1054.27 -94.389 -134.042 -107.027 -1212.38 PRESSAVG: 1180900 673.395 3.98759 112.476 3.98759 729.684 -98.3074 110.893 -96.6504 -1396.43 GPRESSAVG: 1180900 672.881 -3.71401 103.707 1.16812 728.179 -94.5052 110.748 -83.2356 -1388.54 ENERGY: 1180900 6270.5052 12225.7520 5033.4541 243.0388 -113261.3965 1214.0137 1.8989 0.0000 34928.6000 -53344.1337 306.0227 -88272.7337 -53162.4390 308.3108 -11893.8513 325.3947 453674.8072 2.2161 4.1739 SMD 1181000 -14.5941 -8.46161 -6.03416 0 0 -138.207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1181000 -11734.2 -63.8707 -273.389 -63.8707 -11264.9 -2.87312 -266.272 -9.18531 -13637.1 GPRESSURE: 1181000 672.456 -163.668 -53.3914 62.9024 771 -67.2931 -273.59 -40.658 -1153.24 PRESSAVG: 1181000 497.836 -27.5404 105.383 -27.5404 776.01 -31.5785 109.131 -31.2271 -1319.04 GPRESSAVG: 1181000 500.971 -24.6197 99.1454 -24.5543 790.961 -30.0139 113.746 -48.5602 -1327.28 TIMING: 1181000 CPU: 26961.6, 0.022858/step Wall: 26961.6, 0.022858/step, 30.598 hours remaining, 176.097656 MB of memory 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 6315.8023 12199.3023 4979.3000 270.7461 -113669.9180 1495.1305 3.3681 0.0000 35025.0320 -53381.2367 306.8675 -88406.2687 -53197.5453 308.0009 -12212.0851 96.7391 453165.2021 -15.0661 -11.7831 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 -14.407 -8.1935 -6.91089 0 -0 166.017 PRESSURE: 1181100 -11827.2 490.925 -271.021 490.925 -11508.1 -94.7943 -265.904 -115.39 -12930.3 GPRESSURE: 1181100 545.89 253.417 99.3605 285.538 924.816 -180.587 -40.8991 -104.313 -721.067 PRESSAVG: 1181100 561.567 98.7934 81.1279 98.7934 828.438 -112.315 86.6657 -121.523 -1342.64 GPRESSAVG: 1181100 559.684 106.152 75.9128 89.6322 828.408 -121.686 90.3814 -124.157 -1337.02 ENERGY: 1181100 6246.6371 12156.3098 5037.1559 243.3638 -113377.3666 1057.8424 3.7160 0.0000 35173.0125 -53459.3291 308.1641 -88632.3416 -53275.0392 308.5164 -12088.5380 249.8797 453349.8361 15.7887 17.0225 SMD 1181200 -14.6103 -8.3415 -6.87529 0 -0 153.304 PRESSURE: 1181200 -11510.1 201.165 -243.139 201.165 -11447.3 -225.728 -242.73 -239.434 -13662.3 GPRESSURE: 1181200 994.907 23.0733 -94.8879 -129.625 1129.3 -218.387 -166.796 -101.975 -1135.28 PRESSAVG: 1181200 541.169 42.8512 35.3059 42.8512 814.815 -4.85996 39.1109 -25.9654 -1310.28 GPRESSAVG: 1181200 544.811 53.0588 41.3575 47.4138 803.845 2.82716 35.5728 -12.6804 -1312.02 ENERGY: 1181200 6363.0776 12159.1090 5011.9845 245.1633 -113487.4238 1229.0211 3.5981 0.0000 35025.1119 -53450.3583 306.8682 -88475.4702 -53271.7675 308.0253 -12206.5526 329.6412 452840.9586 15.2344 12.2112 SMD 1181300 -14.2738 -8.55437 -6.63782 0 -0 70.4578 PRESSURE: 1181300 -12052.1 503.961 184.501 503.961 -11743.6 208.383 183.909 199.634 -13464.1 GPRESSURE: 1181300 302.965 300.202 235.804 271.552 512.207 200.848 -17.5722 -75.4009 -1298.52 PRESSAVG: 1181300 607.566 153.299 81.2833 153.299 762.915 6.20915 81.3339 -6.10904 -1354.12 GPRESSAVG: 1181300 598.883 134.174 81.9906 161.754 759.812 -1.16063 68.6504 -16.9185 -1359.92 ENERGY: 1181300 6354.8411 12054.5474 4953.6281 256.0138 -113030.9054 931.4383 3.1327 0.0000 35048.9503 -53428.3536 307.0771 -88477.3040 -53245.4709 308.2355 -12419.9419 -161.1170 455434.6790 5.4522 -0.4076 SMD 1181400 -13.9403 -8.28733 -6.35466 0 0 -28.2566 PRESSURE: 1181400 -12250 272.578 -88.4338 272.578 -12006.3 267.126 -92.1085 257.053 -13879 GPRESSURE: 1181400 117.363 487.449 -74.6181 265.206 225.002 175.839 -19.8577 284.172 -1565.3 PRESSAVG: 1181400 460.199 130.336 5.26577 130.336 754.291 192.978 2.82216 185.315 -1203.69 GPRESSAVG: 1181400 464.357 136.326 8.42046 140.146 750.956 191.102 10.5169 181.704 -1203.18 ENERGY: 1181400 6389.7893 12211.5366 4975.2572 235.8036 -113293.4443 1012.4951 3.5219 0.0000 34989.2319 -53475.8087 306.5539 -88465.0406 -53292.9249 307.9949 -12711.7651 -407.6442 455705.7697 3.5984 4.0427 SMD 1181500 -14.4681 -8.76123 -6.10782 0 0 -114.355 PRESSURE: 1181500 -11707.8 153.153 119.924 153.153 -11582.7 323.976 114.416 324.714 -13116.5 GPRESSURE: 1181500 560.69 102.438 248.533 195.233 630.757 332.486 -36.4403 154.476 -1004.15 PRESSAVG: 1181500 578.763 144.793 33.5742 144.793 759.2 95.3591 29.5234 88.6457 -1284.76 GPRESSAVG: 1181500 577.111 149.961 42.1127 116.881 765.85 104.284 31.3127 94.4716 -1286.37 ENERGY: 1181500 6388.7341 12132.0498 5012.2507 250.0004 -113599.0938 1272.7541 2.4256 0.0000 35091.0732 -53449.8058 307.4462 -88540.8790 -53267.6786 308.2223 -12135.6481 62.4333 455793.6826 17.7352 18.8636 SMD 1181600 -14.4968 -8.61186 -6.381 0 0 -19.8009 PRESSURE: 1181600 -11670.8 589.798 38.9129 589.798 -10924.5 -210.028 35.449 -208.047 -13240.1 GPRESSURE: 1181600 540.458 486.237 -12.8999 190.207 894.071 -276.396 -49.648 -261.521 -1248.24 PRESSAVG: 1181600 545.87 118.95 130.5 118.95 699.238 33.7572 128.589 33.1078 -1343.54 GPRESSAVG: 1181600 546.228 121.116 120.286 124.08 702.314 22.5504 126.67 34.4373 -1342.74 ENERGY: 1181600 6331.7231 12128.3648 5047.3238 248.1577 -113426.2006 1126.6417 1.8459 0.0000 35075.7952 -53466.3484 307.3123 -88542.1435 -53283.7598 308.0805 -11945.1424 62.0947 455375.7216 -32.8090 -31.3977 SMD 1181700 -13.8106 -8.30009 -6.79692 0 -0 124.341 PRESSURE: 1181700 -11691.6 178.767 44.7484 178.767 -11396 7.10272 35.6908 15.2789 -13354.8 GPRESSURE: 1181700 384.642 179.498 45.6236 190.249 620.481 -86.1173 28.8852 -82.0576 -1193.44 PRESSAVG: 1181700 601.888 157.71 21.1555 157.71 679.306 -47.6273 15.3528 -41.3438 -1180.77 GPRESSAVG: 1181700 597.82 149.869 25.2093 158.521 687.057 -45.8557 22.0267 -37.9211 -1182.13 ENERGY: 1181700 6334.1633 12197.5816 5039.7073 236.6049 -113341.7108 1039.7101 2.3315 0.0000 35004.7872 -53486.8248 306.6902 -88491.6121 -53299.0320 307.1731 -12147.4680 -62.7723 456417.5632 33.4736 34.2480 SMD 1181800 -13.6753 -8.53113 -6.56918 0 -0 44.8753 PRESSURE: 1181800 -11739.1 446.99 396.638 446.99 -11911.9 347.372 386.9 356.256 -13187.7 GPRESSURE: 1181800 351.193 262.362 248.657 166.04 584.976 337.551 199.9 216.478 -1043.71 PRESSAVG: 1181800 534.408 115.22 136.592 115.22 547.351 27.0176 128.154 32.314 -1187.5 GPRESSAVG: 1181800 539.14 112.76 132.254 117.536 544.694 21.3704 124.007 19.0746 -1175.91 ENERGY: 1181800 6415.2693 12203.6910 5003.6753 271.0428 -113563.1899 1343.2979 2.6290 0.0000 34874.3833 -53449.2014 305.5477 -88323.5846 -53273.3045 307.0179 -12279.5736 -35.8484 455777.8879 -35.2467 -30.6934 SMD 1181900 -13.8985 -8.55065 -6.34465 0 0 -33.473 PRESSURE: 1181900 -11531.6 -255.014 234.361 -255.014 -11714.2 304.393 228.442 306.425 -13457.1 GPRESSURE: 1181900 855.278 -201.666 76.0429 -46.5834 692.798 140.263 157.014 204.493 -1137.35 PRESSAVG: 1181900 605.751 -14.8539 172.73 -14.8539 670.694 13.5344 164.154 21.2379 -1177.14 GPRESSAVG: 1181900 604.615 -6.34859 169.187 -14.8411 665.681 17.7585 162.249 23.1162 -1185.05 ENERGY: 1181900 6306.6100 12038.7115 4985.0379 248.4877 -113758.5457 1568.5552 2.9691 0.0000 35135.4930 -53472.6812 307.8353 -88608.1742 -53284.8596 307.6056 -12234.2747 136.9086 455695.2118 33.1030 28.4139 SMD 1182000 -13.9636 -8.52894 -6.4982 0 -0 19.5239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1182000 -11822.1 65.767 430.027 65.767 -11536 18.3217 433.54 13.628 -13501 GPRESSURE: 1182000 711.113 161.888 293.332 -6.2929 1153.2 -219.061 224.467 -116.833 -1335.72 PRESSAVG: 1182000 501.726 -14.5084 107.12 -14.5084 780.542 7.53733 107.458 5.75509 -1229.44 GPRESSAVG: 1182000 498.688 -15.1163 101.319 -6.81531 780.423 11.4453 118.112 16.9623 -1232.7 TIMING: 1182000 CPU: 26984.6, 0.0229659/step Wall: 26984.6, 0.0229659/step, 30.7361 hours remaining, 176.097656 MB of memory 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 6316.5187 12087.8733 4976.9434 232.5993 -113589.3089 1428.2739 1.8962 0.0000 34959.3830 -53585.8210 306.2924 -88545.2040 -53394.4234 307.5180 -12286.3735 176.1975 455838.8214 17.6103 15.4705 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 -14.458 -8.56617 -5.84952 0 0 -206.172 PRESSURE: 1182100 -11597.9 -158.928 101.114 -158.928 -11525.3 666.875 105.681 664.483 -13383.5 GPRESSURE: 1182100 926.766 -218.151 45.0985 -210.342 1036.77 368.653 45.9009 233.695 -1199.5 PRESSAVG: 1182100 503.978 -109.488 132.248 -109.488 806.921 167.255 136.854 163.274 -1396.4 GPRESSAVG: 1182100 496.732 -101.58 135.389 -113.962 805.138 156.785 131.34 158.897 -1387.26 ENERGY: 1182100 6287.7581 12110.3890 5031.5857 251.6880 -113492.7859 1273.9784 1.1323 0.0000 35002.7440 -53533.5103 306.6723 -88536.2543 -53346.4921 307.5637 -12168.9062 254.6770 456481.0976 -28.4996 -28.4628 SMD 1182200 -14.2735 -8.02277 -6.38301 0 0 -21.1864 PRESSURE: 1182200 -11370.1 -15.2913 89.8196 -15.2913 -11231.9 -102.524 92.9243 -112.64 -13358.5 GPRESSURE: 1182200 568.807 -61.8941 -62.1566 -22.2134 800.741 78.764 132.898 -64.8323 -1347.61 PRESSAVG: 1182200 535.663 -19.4908 119.234 -19.4908 765.083 191.386 123.39 186.694 -1332.97 GPRESSAVG: 1182200 536.44 -36.9746 132.546 -12.7215 758.81 207.273 126.337 184.823 -1343.4 ENERGY: 1182200 6355.4663 12214.0000 5029.1585 254.2204 -113438.4438 1264.4385 0.6948 0.0000 34738.1654 -53582.2999 304.3542 -88320.4653 -53402.2185 306.8354 -11986.8259 7.3130 455441.5935 -10.7413 -16.0501 SMD 1182300 -14.3908 -8.37385 -6.30372 0 0 -49.0792 PRESSURE: 1182300 -12200.8 1.88776 497.343 1.88776 -12100.5 118.902 509.226 109.588 -13577.9 GPRESSURE: 1182300 -91.8642 0.378186 223.432 -86.9001 145.294 259.602 205.672 14.2404 -1441.49 PRESSAVG: 1182300 670.336 -35.6401 121.232 -35.6401 744.045 43.7129 127.158 35.1762 -1347.5 GPRESSAVG: 1182300 680.417 -27.4636 117.038 -44.1234 755.194 38.051 116.468 34.4638 -1343.61 ENERGY: 1182300 6269.4878 12056.8785 5009.4315 249.7449 -113169.7718 957.9248 2.1828 0.0000 35048.0468 -53576.0746 307.0692 -88624.1214 -53394.9551 306.5793 -12626.3866 -462.6878 456941.7022 22.2950 30.6678 SMD 1182400 -14.5146 -8.77724 -6.6772 0 -0 80.3178 PRESSURE: 1182400 -12007.8 -138.696 229.219 -138.696 -11621.5 -116.801 239.066 -124.319 -12985.4 GPRESSURE: 1182400 199.563 9.69296 276.235 -137.625 690.537 -80.0208 251.176 -76.6665 -786.256 PRESSAVG: 1182400 509.59 -38.268 159.805 -38.268 693.57 -1.96728 171.718 -10.0658 -1117.1 GPRESSAVG: 1182400 514.997 -43.644 162.169 -20.331 686.631 2.0506 180.554 -8.87173 -1113.28 ENERGY: 1182400 6293.1146 12180.1543 5048.5450 259.0373 -113451.5167 1074.2051 2.1161 0.0000 35030.7532 -53563.5911 306.9177 -88594.3444 -53380.2503 307.3860 -12204.9078 34.6149 455898.8514 28.6866 29.4489 SMD 1182500 -14.9244 -8.89978 -6.95873 0 -0 177.771 PRESSURE: 1182500 -11429.6 -295.637 485.9 -295.637 -11730.3 84.1795 490.653 84.3353 -13381 GPRESSURE: 1182500 645.575 -79.1019 497.093 -214.873 779.907 161.306 334.477 160.636 -1132.03 PRESSAVG: 1182500 532.766 9.98085 236.643 9.98085 687.634 95.8152 239.374 93.9626 -1201.51 GPRESSAVG: 1182500 518.662 15.5347 233.789 3.76875 694.029 90.9751 243.05 95.9491 -1208.15 ENERGY: 1182500 6356.0728 12123.3777 4984.3487 246.5256 -113473.3420 1080.7447 2.6161 0.0000 35067.2721 -53612.3844 307.2376 -88679.6566 -53432.4538 307.2872 -12180.2890 97.8158 455511.4090 6.2952 1.5147 SMD 1182600 -14.7207 -9.19569 -6.74065 0 -0 101.665 PRESSURE: 1182600 -11766.9 -274.165 611.803 -274.165 -11838.1 194.389 622.264 186.084 -13443.8 GPRESSURE: 1182600 423.686 -125.891 424.682 -59.8487 784.334 175.994 430.803 27.0853 -1374.88 PRESSAVG: 1182600 542.614 -44.805 242.716 -44.805 690.215 -44.3108 251.237 -49.5716 -1243.79 GPRESSAVG: 1182600 548.145 -35.9863 242.845 -51.0155 694.985 -43.7241 249.149 -50.6768 -1246.3 ENERGY: 1182600 6217.1059 11901.4539 4986.8201 271.7700 -113362.5654 1126.9769 3.4623 0.0000 35125.8125 -53729.1638 307.7505 -88854.9763 -53541.4132 307.2310 -12349.5823 -55.6199 456172.1730 -3.6549 -1.0575 SMD 1182700 -14.1052 -9.52716 -6.56425 0 -0 40.0357 PRESSURE: 1182700 -11274.3 -410.634 348.278 -410.634 -11866.3 -224.772 361.717 -240.258 -13400.1 GPRESSURE: 1182700 805.19 -240.23 131.268 -143.59 447.156 -122.312 418.809 -201.542 -1332.46 PRESSAVG: 1182700 548.24 -73.3109 279.75 -73.3109 568.029 -49.8873 293.573 -60.188 -1204.05 GPRESSAVG: 1182700 558.476 -90.2009 284.925 -74.4441 554.204 -44.0614 296.568 -64.3187 -1205.24 ENERGY: 1182700 6246.3507 12118.8479 4908.2937 241.4306 -113446.6393 1253.0489 4.1289 0.0000 34886.7571 -53787.7814 305.6561 -88674.5385 -53601.1597 306.6669 -12180.2657 -26.7040 456336.3605 -29.2619 -30.8543 SMD 1182800 -14.618 -9.08917 -6.43599 0 0 -4.86681 PRESSURE: 1182800 -11450.2 119.443 347.722 119.443 -11675.5 4.89437 360.73 -8.48066 -13172.2 GPRESSURE: 1182800 798.922 93.1307 331.568 36.2023 667.314 10.3116 398.725 2.03876 -1082.71 PRESSAVG: 1182800 610.375 -30.5254 152.463 -30.5254 641.128 -120.486 166.171 -133.196 -1217.37 GPRESSAVG: 1182800 598.183 -20.3364 145.703 -34.5812 648.878 -129.291 167.796 -122.536 -1216.87 ENERGY: 1182800 6227.3362 12088.8209 4921.1978 261.9695 -113827.1631 1585.3831 5.2560 0.0000 34916.3081 -53820.8915 305.9150 -88737.1996 -53640.0025 306.5005 -12099.2923 127.8429 455410.5260 11.3785 10.0633 SMD 1182900 -14.7651 -8.26477 -6.37525 0 0 -26.3155 PRESSURE: 1182900 -11440.6 229.926 236.972 229.926 -11249.8 -163.651 238.55 -174.435 -13008.3 GPRESSURE: 1182900 1176.94 61.4233 245.139 79.8048 959.072 -188.575 248.091 -86.591 -1089.02 PRESSAVG: 1182900 623.387 -69.1921 214.335 -69.1921 678.077 -174.849 221.179 -187.684 -1311.01 GPRESSAVG: 1182900 627.81 -80.8925 217.764 -64.2518 679.107 -169.704 209.247 -186.029 -1312.8 ENERGY: 1182900 6285.9121 12092.4228 4981.4170 265.0854 -113739.8370 1384.2400 3.6639 0.0000 34860.9312 -53866.1645 305.4298 -88727.0958 -53684.3267 306.4590 -11899.5721 348.9952 454846.3039 -3.1828 -1.9610 SMD 1183000 -14.0857 -8.70379 -6.40142 0 0 -17.5704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1183000 -11580.6 -5.84808 397.209 -5.84808 -11526.8 254.039 403.561 251.103 -13514.9 GPRESSURE: 1183000 515.73 -191.396 318.237 -180.887 693.597 109.824 233.654 286.459 -1516.39 PRESSAVG: 1183000 625.855 -54.9135 263.84 -54.9135 672.403 32.3935 267.424 25.135 -1279.12 GPRESSAVG: 1183000 628.575 -48.8929 253.29 -41.3206 670.562 30.8592 278.451 18.8276 -1279.47 TIMING: 1183000 CPU: 27007.4, 0.0227981/step Wall: 27007.4, 0.0227981/step, 30.5051 hours remaining, 176.097656 MB of memory 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 6250.5947 12044.1763 4985.2599 273.3873 -113350.0423 1080.8451 3.1347 0.0000 34942.5591 -53770.0852 306.1450 -88712.6443 -53586.7727 306.5651 -12207.4404 -102.3539 456528.3959 6.3801 6.5562 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 -14.3381 -8.59778 -6.05427 0 0 -138.518 PRESSURE: 1183100 -11636.2 117.456 329.311 117.456 -11879 203.225 344.256 198.075 -13566.1 GPRESSURE: 1183100 718.538 -147.169 225.045 -2.2509 593.593 90.3476 286.232 90.0612 -1373.75 PRESSAVG: 1183100 560.738 -30.1003 180.888 -30.1003 630.072 -17.5177 192.669 -23.9607 -1277.16 GPRESSAVG: 1183100 559.324 -34.4957 182.742 -42.3004 629.026 -18.172 178.004 -27.1263 -1272.71 ENERGY: 1183100 6320.8104 12016.0435 4948.6822 253.5964 -113730.3218 1293.6876 2.3294 0.0000 35080.3031 -53814.8690 307.3518 -88895.1721 -53638.2995 306.5100 -12360.4117 -20.5406 455261.7277 -28.7848 -28.1200 SMD 1183200 -14.4019 -8.73819 -6.23716 0 0 -75.3282 PRESSURE: 1183200 -12250.2 -68.9709 56.4516 -68.9709 -12030.8 -31.4085 74.0695 -40.6072 -13926.6 GPRESSURE: 1183200 239.272 90.0277 35.6147 -20.934 559.675 -88.484 69.2608 -46.0813 -1758.66 PRESSAVG: 1183200 635.463 33.1428 114.01 33.1428 667.971 24.9911 131.889 19.2244 -1289.4 GPRESSAVG: 1183200 635.312 35.8616 118.098 31.9822 658.077 35.3434 138.578 20.4347 -1288.63 ENERGY: 1183200 6310.6593 12033.8921 4967.4305 273.6990 -113516.4593 1089.1376 3.1357 0.0000 35058.9591 -53779.5458 307.1648 -88838.5050 -53599.0315 306.6756 -12735.8714 -319.9027 454885.8415 4.6786 1.5875 SMD 1183300 -14.2139 -8.66544 -6.71947 0 -0 91.8764 PRESSURE: 1183300 -11608.7 -326.034 322.806 -326.034 -11768.7 122.486 336.054 116.15 -13357 GPRESSURE: 1183300 634.451 -230.477 292.74 -87.1904 580.424 -119.571 169.835 65.8746 -1231.87 PRESSAVG: 1183300 562.783 -60.0587 140.09 -60.0587 605.18 112.079 151.03 101.99 -1214.15 GPRESSAVG: 1183300 556.81 -61.5859 138.433 -59.835 612.337 106.802 157.665 100.403 -1216.46 ENERGY: 1183300 6364.4662 12116.6024 4924.9194 262.5608 -113378.3254 963.2716 2.7247 0.0000 35033.2547 -53710.5257 306.9396 -88743.7804 -53530.8076 306.8588 -12244.7817 -5.6648 454499.5279 -15.3973 -15.7699 SMD 1183400 -14.3818 -8.33133 -6.58192 0 -0 43.743 PRESSURE: 1183400 -11564.8 -23.3417 106.247 -23.3417 -11272.7 58.4625 126.212 45.7357 -12869.9 GPRESSURE: 1183400 883.933 83.0066 -213.777 -6.67647 1262.35 -130.882 29.7274 31.0871 -769.635 PRESSAVG: 1183400 471.601 24.357 25.0446 24.357 720.99 -38.7615 42.7236 -51.3579 -1166.8 GPRESSAVG: 1183400 477.189 26.5589 27.4341 23.6255 729.525 -46.2522 38.8579 -47.1496 -1169.07 ENERGY: 1183400 6354.3326 12203.7849 4971.1861 263.6149 -113733.9335 1428.9203 3.8328 0.0000 34866.2781 -53641.9839 305.4766 -88508.2620 -53464.9746 306.9999 -11902.4576 458.8834 453729.3627 8.5977 12.5479 SMD 1183500 -14.4884 -8.30024 -6.1889 0 0 -93.1377 PRESSURE: 1183500 -11746.7 486.3 458.281 486.3 -11509 -119.627 485.827 -135.013 -13353.5 GPRESSURE: 1183500 839.252 201.453 203.922 176.285 1026.24 13.9678 215.348 62.3406 -1136.51 PRESSAVG: 1183500 522.923 -9.30236 -8.21964 -9.30236 748.687 -11.8006 18.6427 -26.4802 -1258.87 GPRESSAVG: 1183500 525.183 -5.35952 -10.8689 -13.7194 741.394 -12.5443 17.5536 -28.1176 -1262.6 ENERGY: 1183500 6409.5913 12089.4593 4948.1098 258.3899 -113730.1279 1366.1311 4.5758 0.0000 34957.4698 -53696.4007 306.2756 -88653.8705 -53516.9471 307.1058 -12203.1025 242.9937 454099.0954 4.2467 1.3243 SMD 1183600 -14.7371 -8.46036 -6.36761 0 0 -31.4002 PRESSURE: 1183600 -12643.8 128.631 127.306 128.631 -11417 146.792 145.483 131.04 -13699 GPRESSURE: 1183600 16.4783 175.044 101.918 46.3002 735.794 -107.844 149.655 -24.5486 -1635.91 PRESSAVG: 1183600 504.245 -17.853 108.859 -17.853 731.539 41.7972 130.823 24.273 -1225.47 GPRESSAVG: 1183600 505.826 -18.7864 112.858 -14.2596 725.178 48.3254 132.354 21.7213 -1221.54 ENERGY: 1183600 6444.2664 12068.5179 4963.5963 242.5254 -113570.5874 1034.5055 3.8911 0.0000 35074.7285 -53738.5563 307.3030 -88813.2848 -53556.7246 307.1753 -12586.5938 -294.5458 454691.5772 3.4372 3.1548 SMD 1183700 -14.6623 -8.56948 -6.87207 0 -0 143.497 PRESSURE: 1183700 -11184.6 -148.019 241.556 -148.019 -10954 -307.676 258.124 -322.047 -13461.2 GPRESSURE: 1183700 895.531 15.2286 -23.5472 -143.096 1162.91 -266.753 228.083 -177.255 -1468.07 PRESSAVG: 1183700 469.704 -55.042 141.234 -55.042 789.058 38.2158 158.194 19.8479 -1254.67 GPRESSAVG: 1183700 464.813 -66.9904 148.525 -52.9966 781.923 37.6049 155.351 13.9979 -1251.77 ENERGY: 1183700 6265.0311 12128.8108 4990.0266 234.5693 -113636.8042 1126.1833 2.7738 0.0000 35073.1576 -53816.2517 307.2892 -88889.4093 -53633.1179 306.7255 -11866.6008 196.7891 454518.9370 1.3629 -1.6770 SMD 1183800 -14.7036 -8.49113 -6.48182 0 -0 7.58035 PRESSURE: 1183800 -12626.8 -51.5736 191.336 -51.5736 -12235.7 -5.35205 200.316 -15.1352 -13670.8 GPRESSURE: 1183800 20.6993 25.0041 77.2204 -16.343 133.195 -74.3678 138.48 -6.05023 -1663.86 PRESSAVG: 1183800 430.939 -60.804 180.328 -60.804 804.828 -88.4181 193.869 -98.5121 -1224.57 GPRESSAVG: 1183800 437.514 -47.6954 169.355 -61.9186 819.814 -77.2133 205.262 -98.0824 -1224.32 ENERGY: 1183800 6412.1346 12144.0543 5020.7311 246.6867 -113815.4181 1211.1275 1.5654 0.0000 35027.0358 -53752.0828 306.8851 -88779.1185 -53572.8808 307.9970 -12844.4221 -503.3216 453990.5607 3.7318 11.0019 SMD 1183900 -14.3946 -8.45288 -5.778 0 0 -237.269 PRESSURE: 1183900 -11587.1 -226.383 330.114 -226.383 -11789 -8.3864 339.132 -9.89453 -12904.7 GPRESSURE: 1183900 747.859 -292.164 295.148 -284.129 327.927 -12.1929 301.861 -143.836 -1093.34 PRESSAVG: 1183900 633.989 -149.958 115.774 -149.958 632.48 17.9567 124.882 14.7442 -1199.12 GPRESSAVG: 1183900 624.327 -150.946 123.573 -157.391 636.001 7.27888 119.334 17.1046 -1202.11 ENERGY: 1183900 6369.9598 12104.8199 4961.6432 252.0988 -113589.2714 1183.9509 2.0819 0.0000 34989.1092 -53725.6077 306.5528 -88714.7169 -53545.3028 307.3932 -12093.6197 -5.8523 454736.3918 22.4483 19.4068 SMD 1184000 -14.5345 -8.77733 -5.92236 0 0 -187.469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1184000 -11671.5 -296.554 340.171 -296.554 -11200.7 162.378 346.061 160.263 -13116.7 GPRESSURE: 1184000 550.455 -172.159 346.657 -243.552 1167.96 37.9033 74.0214 99.5831 -1279.33 PRESSAVG: 1184000 538.526 -189.053 203.847 -189.053 623.684 -58.3361 209.738 -63.0183 -1097.04 GPRESSAVG: 1184000 542.609 -190.846 200.063 -176.86 617.23 -62.0183 200.707 -69.2199 -1103.53 TIMING: 1184000 CPU: 27030.2, 0.0227986/step Wall: 27030.2, 0.0227986/step, 30.4994 hours remaining, 176.097656 MB of memory 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 6386.9074 12119.6847 4989.3820 267.3506 -113448.2329 1151.1036 1.7632 0.0000 34763.8871 -53768.1543 304.5796 -88532.0414 -53582.3620 306.1295 -11996.2732 146.3617 455585.5872 21.7230 18.7707 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 -14.4338 -8.78381 -6.67563 0 -0 73.8663 PRESSURE: 1184100 -11225 -497.682 295.769 -497.682 -11825.8 -223.537 303.035 -232.426 -13165.4 GPRESSURE: 1184100 985.018 -279.001 268.981 -333.811 547.806 -138.2 424.318 -213.86 -1229.78 PRESSAVG: 1184100 562.475 -191.822 222.446 -191.822 569.287 -41.4091 226.545 -43.0626 -1236.69 GPRESSAVG: 1184100 556.549 -182.078 222.428 -192.328 570.585 -39.5922 223.815 -35.2401 -1220.95 ENERGY: 1184100 6357.6324 12204.0236 4993.2394 255.3614 -113467.0932 1182.1524 1.5077 0.0000 34840.7652 -53632.4111 305.2531 -88473.1763 -53446.6216 305.9589 -12072.0625 101.0159 455669.5444 -34.9754 -31.2725 SMD 1184200 -14.7738 -8.83849 -6.77083 0 -0 106.591 PRESSURE: 1184200 -11695.5 161.874 307.349 161.874 -11612.3 -153.505 321.846 -155.943 -13152.3 GPRESSURE: 1184200 716.42 44.0486 89.8974 102.509 862.082 -50.2828 376.694 -279.856 -1196.47 PRESSAVG: 1184200 599.119 -164.075 285.745 -164.075 603.105 29.5302 297.251 24.143 -1210.06 GPRESSAVG: 1184200 598.487 -171.976 290.661 -172.882 616.455 39.6458 298.416 21.25 -1213.47 ENERGY: 1184200 6340.0119 12051.7304 4952.5390 239.5368 -113577.1883 1288.6421 1.9900 0.0000 35097.0169 -53605.7212 307.4982 -88702.7381 -53423.5067 306.8776 -12153.3808 127.3454 455484.7115 -2.6133 0.4893 LDB: ============= START OF LOAD BALANCING ============== 27043.4 LDB: ============== END OF LOAD BALANCING =============== 27043.4 SMD 1184300 -14.8576 -8.59833 -6.05323 0 0 -143.047 PRESSURE: 1184300 -12082.5 -267.545 352.524 -267.545 -11567.6 -278.757 362.852 -277.216 -13261.9 GPRESSURE: 1184300 228.401 -294.969 257.558 -167.874 573.064 -254.838 250.03 -381.466 -1153.31 PRESSAVG: 1184300 580.113 -246.021 244.538 -246.021 614.193 -142.087 258.902 -144.409 -1288.58 GPRESSAVG: 1184300 582.258 -258.514 238.905 -244.098 600.599 -159.111 255.97 -140.95 -1295.04 ENERGY: 1184300 6360.1940 12216.7983 4996.4598 234.1641 -113467.5327 1168.8905 1.4106 0.0000 34945.2552 -53544.3601 306.1686 -88489.6153 -53363.2129 307.5231 -12303.9859 -117.2802 455880.2888 -31.4257 -37.3942 LDB: ============= START OF LOAD BALANCING ============== 27045.7 LDB: TIME 27045.7 LOAD: AVG 1.5715 MAX 1.62366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29105 LDB: TIME 27045.7 LOAD: AVG 1.5715 MAX 1.62366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29105 LDB: ============== END OF LOAD BALANCING =============== 27045.7 SMD 1184400 -14.8887 -8.70845 -5.70744 0 0 -263.518 PRESSURE: 1184400 -11416.4 -121.608 300.841 -121.608 -11860.5 209.002 315.586 201.95 -13277.9 GPRESSURE: 1184400 597.118 -122.704 236.782 -68.7435 493.99 144.764 218.454 10.0421 -1304.49 PRESSAVG: 1184400 647.539 -135.102 255.539 -135.102 592.192 -80.3827 267.222 -86.2124 -1247.17 GPRESSAVG: 1184400 646.691 -125.433 258.283 -135.664 588.008 -72.725 279.121 -88.1477 -1239.9 ENERGY: 1184400 6302.3204 12165.0466 4948.3148 256.6294 -113104.9856 1081.1284 1.6393 0.0000 34798.5437 -53551.3630 304.8832 -88349.9067 -53372.2557 306.5121 -12184.9160 -71.1269 455728.7892 -2.4784 -1.7350 SMD 1184500 -14.4232 -8.45443 -6.32891 0 0 -47.9719 PRESSURE: 1184500 -11596.9 -331.148 234.598 -331.148 -11871.7 -374.829 250.102 -376.997 -13095.1 GPRESSURE: 1184500 751.18 -281.301 188.877 -278.54 746.919 -239.646 127.842 -288.673 -1022.35 PRESSAVG: 1184500 643.041 -220.939 169.996 -220.939 649.801 -30.7653 183.784 -35.0896 -1329.45 GPRESSAVG: 1184500 640.01 -214.976 170.958 -222.597 661.06 -36.4104 175.539 -21.4724 -1334.06 ENERGY: 1184500 6361.3855 12075.2061 4963.0674 237.6541 -113532.4205 1207.7332 3.5134 0.0000 35119.2139 -53564.6470 307.6927 -88683.8609 -53383.1025 307.4124 -12187.9103 158.5826 454716.2965 -12.2017 -10.9965 SMD 1184600 -14.4806 -8.52246 -6.26095 0 0 -71.929 PRESSURE: 1184600 -11525.1 18.4981 34.1005 18.4981 -11260.9 -350.77 51.5927 -354.998 -13230.7 GPRESSURE: 1184600 435.9 87.202 52.1084 -38.1094 1086.76 -396.516 42.6958 -304.471 -1319.24 PRESSAVG: 1184600 441.023 -54.9375 211.157 -54.9375 780.366 -126.555 228.974 -129.381 -1212.48 GPRESSAVG: 1184600 441.822 -58.7447 200.28 -60.4665 768.548 -112.496 247.173 -141.918 -1219.29 ENERGY: 1184600 6262.8455 12180.1329 5020.9186 244.6552 -113407.8029 1231.6238 3.3597 0.0000 34837.4720 -53626.7953 305.2243 -88464.2673 -53440.4257 306.7006 -12005.5525 67.8057 455889.4440 2.9708 -2.9749 SMD 1184700 -14.7143 -8.88989 -5.96682 0 0 -174.455 PRESSURE: 1184700 -11484.1 -376.808 -61.9993 -376.808 -11213.8 -133.298 -39.6715 -144.804 -12850.4 GPRESSURE: 1184700 639.106 -52.8684 -7.94835 -196.789 771.763 -185.656 79.6111 -96.2149 -835.302 PRESSAVG: 1184700 554.114 -6.43262 99.613 -6.43262 685.581 -54.7179 117.371 -60.2374 -1312.45 GPRESSAVG: 1184700 549.305 -13.3272 121.258 6.25763 689.071 -54.8673 112.171 -58.9879 -1299.97 ENERGY: 1184700 6201.5707 12130.9558 4975.1663 239.0223 -113158.1167 1114.2549 3.2867 0.0000 34881.2842 -53612.5758 305.6081 -88493.8599 -53426.8272 305.8523 -11849.4501 191.8555 455686.7852 -24.2527 -20.5324 SMD 1184800 -14.1567 -9.12563 -6.27588 0 0 -67.4356 PRESSURE: 1184800 -11741.7 -238.86 2.7961 -238.86 -11902.5 -128.46 12.0435 -132.056 -13335.8 GPRESSURE: 1184800 358.251 -309.032 16.1809 -99.9701 467.546 -319.452 175.428 -167.605 -1376.73 PRESSAVG: 1184800 561.56 -126.952 171.093 -126.952 702.852 -62.6113 188.318 -68.1646 -1215.38 GPRESSAVG: 1184800 572.047 -127.428 160.931 -128.395 701.955 -75.6173 187.334 -60.9147 -1215.49 ENERGY: 1184800 6201.1464 12082.6640 4925.4563 227.2675 -113323.1313 1137.3045 1.9722 0.0000 35126.5574 -53620.7629 307.7570 -88747.3203 -53425.6564 306.1717 -12326.6723 -183.6434 455472.2000 16.3423 19.5034 SMD 1184900 -14.8491 -8.7474 -6.74459 0 -0 95.0425 PRESSURE: 1184900 -11564.3 -144.497 118.02 -144.497 -11478 131.782 120.051 124.681 -12436 GPRESSURE: 1184900 660.214 -186.182 124.268 -175.432 971.86 75.7778 268.997 -136.518 -508.179 PRESSAVG: 1184900 549.477 -74.9139 129.064 -74.9139 654.868 -124.029 133.474 -128.791 -1221.88 GPRESSAVG: 1184900 546.317 -71.8 131.963 -72.7735 663.38 -122.202 137.975 -135.26 -1230.99 ENERGY: 1184900 6180.8982 12140.2116 4929.0150 221.9005 -113488.1902 1277.4870 1.7158 0.0000 35150.3698 -53586.5923 307.9657 -88736.9621 -53402.9774 306.7873 -11826.0855 374.6318 454766.1200 -5.8442 -7.0979 SMD 1185000 -14.6111 -8.50329 -6.60354 0 -0 45.6966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1185000 -11931.2 7.62702 383.646 7.62702 -11740.1 226.964 390.278 223.209 -13408 GPRESSURE: 1185000 128.805 -46.6373 339.427 37.0329 365.993 194.957 309.126 193.095 -1165.41 PRESSAVG: 1185000 614.057 -51.4889 71.281 -51.4889 677.49 -33.9199 74.111 -38.9918 -1256.7 GPRESSAVG: 1185000 613.229 -42.5614 66.1837 -61.4493 673.28 -33.055 73.1996 -39.2416 -1254.17 TIMING: 1185000 CPU: 27053.1, 0.0229352/step Wall: 27053.1, 0.0229352/step, 30.6759 hours remaining, 176.097656 MB of memory 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 6353.3524 12137.3626 4950.1220 233.5969 -113576.9697 1240.2567 1.9874 0.0000 34986.6044 -53673.6872 306.5309 -88660.2917 -53487.5074 307.9137 -12359.7779 -223.5377 454322.8389 11.6168 10.7786 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 -13.8465 -8.45589 -6.38928 0 0 -29.085 PRESSURE: 1185100 -11315.2 -279.691 467.443 -279.691 -11591.2 69.8276 480.756 67.0811 -13529.5 GPRESSURE: 1185100 623.038 -114.885 550.677 96.4218 454.811 123.133 327.461 294.477 -1553.93 PRESSAVG: 1185100 638.935 -136.492 138.21 -136.492 690.34 -24.57 149.909 -25.3803 -1218.98 GPRESSAVG: 1185100 649.822 -136.165 154.626 -137.05 683.09 -27.9745 139.356 -24.1672 -1229.38 ENERGY: 1185100 6287.8746 12054.4231 5022.5416 237.5205 -113438.5736 1094.1583 1.9511 0.0000 35005.5374 -53734.5669 306.6967 -88740.1044 -53548.8591 306.5613 -12145.2915 -158.6948 455052.7396 36.7649 34.5090 SMD 1185200 -14.3199 -8.60054 -6.34174 0 0 -45.9457 PRESSURE: 1185200 -11646.8 -169.007 298.477 -169.007 -11016.4 30.7012 313.338 27.4673 -13444 GPRESSURE: 1185200 579.458 -8.64462 371.292 -44.1929 1150.8 26.4925 307.31 -23.4646 -1208.97 PRESSAVG: 1185200 586.314 -66.9995 149.803 -66.9995 712.543 19.2722 164.371 15.9526 -1372.56 GPRESSAVG: 1185200 577.322 -68.913 130.377 -60.131 706.983 15.7427 180.532 17.0715 -1357.95 ENERGY: 1185200 6263.3570 12179.8586 5033.0654 228.3461 -113350.1922 1000.6383 2.3862 0.0000 34874.5798 -53767.9608 305.5494 -88642.5406 -53587.2901 305.9945 -12035.7154 173.7627 454703.5237 -24.5668 -24.5480 SMD 1185300 -14.5133 -8.66758 -6.46821 0 0 -2.35711 PRESSURE: 1185300 -11659.9 -79.8343 390.12 -79.8343 -11124.1 -274.854 410.812 -291.314 -13429.1 GPRESSURE: 1185300 855.525 -78.8933 472.982 58.9928 1273.2 80.7229 453.556 -344.55 -1077.68 PRESSAVG: 1185300 572.919 -15.5675 151.458 -15.5675 732.017 -59.2458 169.952 -67.5639 -1339.85 GPRESSAVG: 1185300 577.887 -19.8107 159.738 -25.4526 745.389 -43.9046 159.138 -71.6173 -1342.21 ENERGY: 1185300 6353.5431 12074.4381 5022.4635 250.3641 -113835.3613 1404.9535 3.3362 0.0000 35051.9779 -53674.2849 307.1036 -88726.2628 -53484.0831 306.8659 -12071.0343 350.3492 454336.3474 -11.6371 -6.3101 SMD 1185400 -14.815 -9.05671 -6.3492 0 0 -44.0513 PRESSURE: 1185400 -12150.1 -214.182 -260.648 -214.182 -11380.1 -276.038 -247.418 -285.342 -13536.4 GPRESSURE: 1185400 223.254 -152.957 58.6402 -35.3491 673.199 55.2684 -99.6304 -91.7364 -1547.53 PRESSAVG: 1185400 607.118 -95.9284 210.222 -95.9284 731.434 -11.4703 226.824 -22.6531 -1283.79 GPRESSAVG: 1185400 605.479 -99.8705 208.051 -83.7618 723.7 -13.0522 217.9 -30.2069 -1286.46 ENERGY: 1185400 6337.8850 12102.4171 5049.5875 246.8127 -113508.5499 1162.1578 2.6757 0.0000 35014.0558 -53592.9585 306.7714 -88607.0143 -53404.6087 307.7629 -12355.5410 -217.0250 454066.5618 18.2531 14.2395 SMD 1185500 -14.5834 -9.00328 -6.66192 0 -0 64.2405 PRESSURE: 1185500 -11767.3 -293.111 -123.692 -293.111 -11873.4 250.437 -110.367 239.889 -14096.2 GPRESSURE: 1185500 666.458 -165.414 -45.1405 -292.52 397.682 -17.6892 13.3349 -1.5226 -1544.53 PRESSAVG: 1185500 514.329 -177.858 125.114 -177.858 681.585 142.162 138.746 133.262 -1271.26 GPRESSAVG: 1185500 510.942 -172.206 119.7 -181.465 691.671 138.761 139.779 136.043 -1268.19 ENERGY: 1185500 6315.4648 11989.6992 4984.7498 265.1085 -113378.3114 1037.6217 2.4955 0.0000 35114.2078 -53668.9641 307.6488 -88783.1719 -53480.0113 307.3143 -12578.9524 -160.1301 454837.5012 -25.1151 -21.8596 SMD 1185600 -14.6228 -8.77657 -6.58551 0 -0 37.3492 PRESSURE: 1185600 -12008.1 -290.515 292.709 -290.515 -11519 545.749 303.388 533.611 -13718 GPRESSURE: 1185600 404.997 -118.763 178.382 -177.166 726.063 348.03 65.4532 386.401 -1447.57 PRESSAVG: 1185600 614.22 -164.312 143.007 -164.312 763.387 12.2837 156.523 4.66915 -1378.12 GPRESSAVG: 1185600 613.913 -169.645 146.843 -158.029 763.867 12.6669 150.607 5.2812 -1373.12 ENERGY: 1185600 6272.6537 12183.2656 4988.7121 234.3217 -113263.0935 947.5115 2.0580 0.0000 34938.3429 -53696.2280 306.1080 -88634.5710 -53507.0824 306.8551 -12415.0299 -105.5041 455102.8916 -0.1716 1.5531 SMD 1185700 -14.568 -8.81889 -6.65273 0 -0 60.3528 PRESSURE: 1185700 -11607.1 -49.1717 161.535 -49.1717 -11210.2 310.217 163.687 305.384 -13550.2 GPRESSURE: 1185700 1042.57 -94.5138 12.3593 -158.309 1137.35 199.756 84.5367 280.721 -1302.3 PRESSAVG: 1185700 512.043 -72.6514 198.757 -72.6514 821.207 145.453 205.693 138.631 -1346.85 GPRESSAVG: 1185700 511.764 -73.7553 200.221 -70.9789 817.78 132.561 207.891 150.015 -1353.59 ENERGY: 1185700 6307.7714 12281.8120 4958.1410 245.2780 -113523.3866 1386.0849 1.5054 0.0000 34675.8421 -53666.9518 303.8082 -88342.7939 -53487.5411 306.4768 -12122.5249 292.5400 454168.2092 -4.5348 -8.0149 SMD 1185800 -14.4101 -8.53783 -6.35468 0 0 -43.534 PRESSURE: 1185800 -12255.2 144.483 -142.11 144.483 -11985.5 -5.6301 -135.124 -19.0194 -13765.9 GPRESSURE: 1185800 559.117 155.792 -108.579 -103.462 740.176 -87.5688 49.1437 22.9371 -1399.42 PRESSAVG: 1185800 612.997 -75.2973 160.727 -75.2973 742.072 80.6468 164.319 70.9507 -1366.63 GPRESSAVG: 1185800 610.502 -76.3594 169.508 -77.821 744.433 82.2779 175.556 59.4148 -1371.67 ENERGY: 1185800 6348.4979 12050.1932 5007.7367 243.2765 -113632.7621 1242.6278 0.8161 0.0000 35101.2924 -53638.3215 307.5357 -88739.6138 -53455.3559 306.8763 -12668.8582 -33.3768 453468.3558 -3.8548 -5.5788 SMD 1185900 -14.5327 -8.95881 -6.16256 0 0 -110.624 PRESSURE: 1185900 -11262.3 -177.822 -183.576 -177.822 -11850.5 221.111 -171.697 215.764 -12615.7 GPRESSURE: 1185900 950.798 -205.453 70.3749 -187.95 722.045 107.225 83.1304 172.965 -973.834 PRESSAVG: 1185900 616.992 -102.854 102.751 -102.854 698.06 117.92 112.363 108.193 -1367.68 GPRESSAVG: 1185900 604.953 -102.694 99.0603 -105.281 687.723 123.513 109.269 118.576 -1355.43 ENERGY: 1185900 6216.7237 12211.9687 5042.1498 243.0539 -113514.3138 1389.8687 1.0310 0.0000 34852.2223 -53557.2957 305.3535 -88409.5180 -53376.5687 307.3944 -11909.4945 233.0032 454417.3775 -17.5428 -20.9171 SMD 1186000 -14.2969 -8.50111 -6.66877 0 -0 64.8831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1186000 -11734.2 -380.905 86.6981 -380.905 -11868.1 271.766 87.5657 259.057 -12859.6 GPRESSURE: 1186000 440.296 -381.066 106.868 -184.891 541.77 14.874 98.9552 -26.0961 -1209.56 PRESSAVG: 1186000 520.669 -71.6328 197.305 -71.6328 623.975 35.4149 204.902 26.7097 -1174.33 GPRESSAVG: 1186000 534.076 -64.2826 194.27 -67.2191 620.314 40.9182 211.556 19.375 -1184.75 TIMING: 1186000 CPU: 27076, 0.0228642/step Wall: 27076, 0.0228642/step, 30.5745 hours remaining, 176.097656 MB of memory 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 6251.4767 12137.8506 4967.9680 250.1213 -113549.3378 1299.2511 1.1908 0.0000 35150.4179 -53491.0614 307.9661 -88641.4794 -53309.5985 307.6444 -12153.9396 -75.8300 454924.9819 -9.8942 -10.1186 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 -14.0529 -8.55203 -6.90045 0 -0 145.021 PRESSURE: 1186100 -11021.7 169.743 433.596 169.743 -11321.8 262.137 435.705 234.361 -13032.2 GPRESSURE: 1186100 1108.92 35.6119 266.565 -1.54072 1044.79 237.162 252.973 -132.893 -899.948 PRESSAVG: 1186100 505.131 -101.049 289.638 -101.049 662.882 4.06067 293.39 -17.3087 -1146.26 GPRESSAVG: 1186100 511.29 -108.695 277.068 -105.35 670.096 1.1697 289.29 -10.676 -1146.4 ENERGY: 1186100 6310.2709 12197.6900 4948.8670 245.4853 -113624.7797 1433.6718 2.4862 0.0000 34988.4316 -53497.8769 306.5469 -88486.3085 -53316.6228 307.8151 -11791.9038 417.9215 454320.3854 7.2523 11.6623 SMD 1186200 -14.1086 -8.9645 -6.47071 0 0 -4.6184 PRESSURE: 1186200 -11691 -85.1946 438.395 -85.1946 -11455.8 65.6858 439.089 37.5418 -14021 GPRESSURE: 1186200 438.069 -128.109 300.232 -11.6177 398.22 144.066 200.063 -30.3992 -1739.64 PRESSAVG: 1186200 538.014 -52.8758 169.984 -52.8758 766.077 0.547011 174.702 -28.2962 -1328.47 GPRESSAVG: 1186200 531.703 -50.8503 174.625 -54.0218 762.492 1.80665 175.343 -36.021 -1319.66 ENERGY: 1186200 6332.2970 12073.6105 4979.6701 238.6967 -113474.1227 1191.7492 2.6250 0.0000 35183.2812 -53472.1931 308.2540 -88655.4742 -53289.3851 307.1118 -12389.2561 -301.1171 455319.5523 -8.1278 -8.4877 SMD 1186300 -14.7009 -8.45447 -6.2248 0 0 -90.3923 PRESSURE: 1186300 -11313.2 259.015 209.257 259.015 -11432.1 -247.706 212.054 -272.822 -13768 GPRESSURE: 1186300 726.787 54.3669 118.763 176.08 740.457 -242.264 190.696 -240.82 -1744.69 PRESSAVG: 1186300 502.961 -69.8123 250.215 -69.8123 754.997 -0.0892042 250.942 -28.65 -1206.18 GPRESSAVG: 1186300 509.461 -73.5608 257.649 -66.8142 753.071 4.5415 253.154 -19.5967 -1205.04 ENERGY: 1186300 6314.1188 12182.3240 5001.3633 239.1369 -113317.0954 1008.3162 2.9241 0.0000 35106.3778 -53462.5343 307.5802 -88568.9122 -53279.7827 307.8217 -12171.0933 -92.4814 454486.6814 17.2597 19.1626 SMD 1186400 -15.1913 -8.07543 -7.0103 0 -0 182.14 PRESSURE: 1186400 -10648.9 -29.045 359.29 -29.045 -10659.4 -277.114 355.018 -298.012 -13164.6 GPRESSURE: 1186400 1373.61 55.1533 151.231 24.6475 1529.27 -326.006 135.473 -350.804 -1012.76 PRESSAVG: 1186400 659.751 -11.8895 197.869 -11.8895 732.801 -116.797 195.951 -139.211 -1405.59 GPRESSAVG: 1186400 659.191 -16.5208 196.371 -12.2089 733.827 -120.657 194.041 -140.801 -1410.89 ENERGY: 1186400 6374.8106 12183.5326 4995.2414 252.6252 -113749.1579 1412.7965 2.9761 0.0000 35004.3052 -53522.8702 306.6860 -88527.1755 -53349.6221 307.8039 -11490.9763 630.0414 453482.4305 -4.3461 -5.9576 SMD 1186500 -15.3556 -8.4605 -6.60886 0 -0 42.3348 PRESSURE: 1186500 -11470.9 211.813 286.431 211.813 -11980.5 -298.949 292.494 -332.214 -13609.2 GPRESSURE: 1186500 611.805 171.799 418.246 85.1512 259.615 -368.229 269.246 -213.28 -1546.97 PRESSAVG: 1186500 613.679 13.1953 134.622 13.1953 636.001 -82.5116 137.648 -108.819 -1273.93 GPRESSAVG: 1186500 614.409 24.3367 125.966 2.0024 644.377 -86.8238 144.455 -111.59 -1278.33 ENERGY: 1186500 6368.4988 12152.5276 4984.3914 214.6537 -113860.8171 1263.8803 4.5862 0.0000 35278.0399 -53594.2392 309.0842 -88872.2791 -53413.7899 308.5947 -12353.5301 -225.1837 454822.2004 -8.0822 -6.5158 SMD 1186600 -15.1899 -8.04427 -6.31828 0 0 -58.9608 PRESSURE: 1186600 -12271.1 533.27 -93.7379 533.27 -11864.3 -142.575 -92.0668 -173.419 -14064 GPRESSURE: 1186600 -22.9684 150.409 91.9361 264.59 389.542 -118.013 131.945 -249.083 -1788.49 PRESSAVG: 1186600 658.191 -15.7515 136.264 -15.7515 739.027 2.94801 139.733 -26.2525 -1359.04 GPRESSAVG: 1186600 657.148 -10.3137 145.781 -7.69914 735.03 -4.5274 132.688 -25.8054 -1353.16 ENERGY: 1186600 6354.3384 12240.5382 4976.7815 253.8983 -113638.5994 1186.6759 2.9626 0.0000 35051.9244 -53571.4802 307.1032 -88623.4046 -53381.9321 308.3430 -12733.1256 -473.9714 454786.8679 12.7276 13.0050 SMD 1186700 -14.5937 -8.63812 -6.1939 0 0 -102.516 PRESSURE: 1186700 -11876.7 -73.0702 68.0428 -73.0702 -11882.1 -122.497 67.0383 -149.798 -13748.4 GPRESSURE: 1186700 306.451 -126.579 89.949 18.0231 592.186 -165.213 154.084 -81.3692 -1482.99 PRESSAVG: 1186700 558.311 -35.7561 60.4029 -35.7561 750.753 -113 60.8169 -145.991 -1346.16 GPRESSAVG: 1186700 556.793 -38.1447 54.9836 -31.8845 756.517 -105.257 55.3332 -146.851 -1338.96 ENERGY: 1186700 6253.2277 12197.8337 5004.5265 263.4497 -113464.3064 1183.2840 2.5689 0.0000 34931.5305 -53627.8854 306.0483 -88559.4159 -53450.1241 308.1692 -12502.3881 -194.7860 455323.5252 -12.3650 -8.5499 SMD 1186800 -14.6433 -8.95167 -6.17689 0 0 -108.775 PRESSURE: 1186800 -11444.8 -56.031 79.8491 -56.031 -11425.5 -229.123 80.971 -257.694 -13140.7 GPRESSURE: 1186800 1072.69 53.3829 70.2943 -57.2321 1023.58 -186.657 -173.751 -93.9436 -993.335 PRESSAVG: 1186800 617.914 -64.29 2.09921 -64.29 727.903 -108.907 3.211 -137.723 -1277.62 GPRESSAVG: 1186800 615.976 -72.9914 4.85818 -59.5165 732.701 -108.205 6.42065 -127.548 -1290.43 ENERGY: 1186800 6289.9069 12175.1423 4963.7608 233.0172 -113427.6610 1201.1607 2.3279 0.0000 34988.1778 -53574.1674 306.5447 -88562.3452 -53392.5138 306.4177 -12003.6692 367.6441 454560.3228 22.7336 19.4142 SMD 1186900 -14.5263 -8.67903 -6.21573 0 0 -95.6266 PRESSURE: 1186900 -11928.3 -247.751 317.09 -247.751 -12059.2 -534.93 320.218 -556.007 -13449.1 GPRESSURE: 1186900 278.76 -71.4689 217.158 -46.8202 748.193 -172.482 218.576 -412.839 -1048.59 PRESSAVG: 1186900 525 -113.038 191.606 -113.038 560.775 -18.2459 193.453 -44.1521 -1156.71 GPRESSAVG: 1186900 522.75 -104.474 185.483 -126.278 553.422 -13.4346 186.969 -53.4594 -1149.73 ENERGY: 1186900 6362.6548 12102.1170 4989.5543 239.8980 -113330.8675 1064.3390 2.5587 0.0000 35031.0017 -53538.7441 306.9198 -88569.7458 -53352.4505 307.5489 -12478.8742 -7.2119 454760.3019 -23.6446 -24.5201 SMD 1187000 -15.104 -9.12863 -6.52139 0 -0 10.2105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1187000 -11710.4 -231.496 114.957 -231.496 -12194.7 91.5062 117.527 76.8466 -13515.5 GPRESSURE: 1187000 325.518 -225.18 149.912 -219.85 262.705 82.2299 86.0682 218.822 -1334.21 PRESSAVG: 1187000 591.019 -54.51 182.865 -54.51 566.043 -17.4933 186.313 -36.0628 -1058.71 GPRESSAVG: 1187000 590.216 -55.9268 189.855 -52.8926 559.982 -18.9795 201.485 -46.8661 -1067.61 TIMING: 1187000 CPU: 27098.8, 0.0228108/step Wall: 27098.8, 0.0228108/step, 30.4967 hours remaining, 176.097656 MB of memory 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 6372.3156 12099.0749 4948.4361 227.5558 -113345.1622 1098.2107 2.9255 0.0000 35079.3064 -53517.3371 307.3431 -88596.6435 -53334.5548 307.5786 -12473.5323 -248.6616 454258.7495 32.7844 27.5282 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 -14.5568 -9.00034 -6.80015 0 -0 106.703 PRESSURE: 1187100 -11494.3 -49.7362 -127.168 -49.7362 -11528.4 -410.198 -120.777 -426.204 -12947.7 GPRESSURE: 1187100 763.853 -163.558 25.8369 -122.576 637.683 -438.65 -10.3326 -190.649 -1222.73 PRESSAVG: 1187100 579.031 -15.9162 206.143 -15.9162 671.368 -19.4275 209.429 -34.5641 -1236.15 GPRESSAVG: 1187100 587.853 -22.593 211.803 -20.6195 668.494 -24.4914 200.768 -24.5519 -1242.01 ENERGY: 1187100 6263.9716 12139.1515 4909.5795 245.1138 -113332.7591 1247.2798 2.3191 0.0000 34989.1708 -53536.1729 306.5534 -88525.3437 -53347.3544 307.1650 -11990.1348 59.6008 455455.1146 4.7496 4.7789 SMD 1187200 -13.7152 -8.32831 -6.31153 0 0 -63.3901 PRESSURE: 1187200 -11887.1 389.507 -77.2797 389.507 -11798.3 199.891 -67.4516 194.786 -13232.4 GPRESSURE: 1187200 558.97 325.46 156.181 286.332 521.196 295.584 -37.35 240.803 -1312.82 PRESSAVG: 1187200 637.739 92.2472 211.273 92.2472 555.355 -22.6672 220.803 -34.9817 -1119.03 GPRESSAVG: 1187200 634.925 83.9537 198.169 94.7754 570.897 -21.4116 210.814 -33.9938 -1115.68 ENERGY: 1187200 6347.7300 12105.9825 4949.9865 246.1401 -113633.1117 1335.2454 0.6431 0.0000 35227.1503 -53420.2337 308.6384 -88647.3840 -53235.5466 307.8306 -12305.9595 -77.5521 454926.8185 24.6880 30.0473 SMD 1187300 -13.5362 -8.61686 -6.16488 0 0 -114.683 PRESSURE: 1187300 -11695.1 190.631 283.081 190.631 -11519.9 247.68 290.528 254.361 -13668.9 GPRESSURE: 1187300 501.999 -45.8162 239.538 -90.2194 647.809 223.809 295.935 70.5541 -1478.67 PRESSAVG: 1187300 566.453 54.2651 158.595 54.2651 615.121 -23.567 165.966 -21.9223 -1221.3 GPRESSAVG: 1187300 568.321 61.2827 161.046 53.935 608.974 -21.2138 171.048 -29.7618 -1214.31 ENERGY: 1187300 6273.2121 12133.2992 4954.9455 236.8475 -113127.0025 1039.7411 1.0781 0.0000 35057.0270 -53430.8520 307.1479 -88487.8790 -53250.1515 308.3259 -12294.6183 -109.6213 456093.9949 -13.2420 -12.3387 SMD 1187400 -14.2214 -8.33754 -5.91077 0 0 -203.305 PRESSURE: 1187400 -11968.5 252.73 86.2937 252.73 -11612 200.546 95.4888 204.159 -13292.9 GPRESSURE: 1187400 538.819 -91.8093 39.7896 99.7714 603.979 25.3378 -26.4331 56.5462 -1459.27 PRESSAVG: 1187400 513.199 -62.9921 161.416 -62.9921 723.561 17.8189 169.508 23.1623 -1210.85 GPRESSAVG: 1187400 510.959 -61.9276 161.816 -61.5626 721.787 19.3159 161.794 25.0295 -1211.03 ENERGY: 1187400 6259.8184 12151.3312 4963.2402 239.8781 -113440.1761 1219.6930 1.4847 0.0000 35136.1555 -53468.5749 307.8411 -88604.7304 -53282.4319 307.7378 -12291.1463 -105.4894 455362.1194 8.6379 7.2383 SMD 1187500 -14.613 -8.14533 -6.44071 0 0 -19.5562 PRESSURE: 1187500 -12196.5 331.014 -190.588 331.014 -11881.2 323.121 -186.766 322.164 -13327.8 GPRESSURE: 1187500 158.945 323.355 29.3643 262.117 630.369 193.577 -129.917 104.436 -1494.09 PRESSAVG: 1187500 514.53 53.6487 45.5776 53.6487 791.118 15.0338 51.7354 16.3598 -1245.27 GPRESSAVG: 1187500 520.03 67.9228 44.851 53.5248 784.66 12.8006 58.3132 22.5009 -1244.01 ENERGY: 1187500 6374.4132 12213.2758 4943.3644 256.6491 -113147.3139 875.8686 1.5784 0.0000 35054.3232 -53427.8411 307.1242 -88482.1644 -53250.6291 307.8941 -12468.5086 -234.9243 455118.7200 20.1264 20.2266 SMD 1187600 -14.8274 -8.69325 -6.64531 0 -0 51.174 PRESSURE: 1187600 -11621.8 -15.4224 -146.78 -15.4224 -11516.8 -98.2883 -151.757 -106.327 -13062.3 GPRESSURE: 1187600 529.451 24.2846 -2.36016 38.2408 709.81 -19.2026 -53.3391 -17.0482 -1105.32 PRESSAVG: 1187600 657.026 123.659 19.7139 123.659 517.298 -40.132 17.7048 -45.7405 -1180.49 GPRESSAVG: 1187600 643.571 118.778 22.0986 131.534 529.78 -36.6417 27.7523 -44.1015 -1184.13 ENERGY: 1187600 6323.7366 12147.4387 4907.2646 256.2192 -113385.4193 1173.6905 1.1899 0.0000 35187.6664 -53388.2133 308.2924 -88575.8797 -53201.9387 308.6303 -12066.9873 44.6473 454593.1556 -2.0570 -3.5927 SMD 1187700 -14.9982 -8.64394 -6.70763 0 -0 72.4772 PRESSURE: 1187700 -11352.8 49.6717 74.3483 49.6717 -11088.3 -367.538 69.6433 -389.904 -12923.5 GPRESSURE: 1187700 834.976 168.904 158.319 -16.0111 731.063 -160.526 88.0766 -192.92 -857.096 PRESSAVG: 1187700 559.166 50.5617 -6.06404 50.5617 670.235 -126.433 -10.0312 -141.894 -1197.6 GPRESSAVG: 1187700 565.782 44.6596 -5.35026 43.2954 663.876 -127.569 -8.74142 -130.128 -1202.3 ENERGY: 1187700 6229.6702 12251.3985 4941.1332 245.8986 -113467.9265 1342.4208 2.4144 0.0000 35071.5065 -53383.4843 307.2747 -88454.9908 -53199.1485 308.4012 -11788.2073 236.3141 454302.4122 10.6015 9.1188 SMD 1187800 -14.9724 -8.16315 -6.07661 0 0 -147.085 PRESSURE: 1187800 -11780.5 -165.353 -67.174 -165.353 -11333.5 -240.369 -68.9008 -265.805 -12968.7 GPRESSURE: 1187800 478.578 -27.4556 40.6767 -61.3622 985.314 -72.7211 36.4995 -73.106 -965.853 PRESSAVG: 1187800 672.232 94.6242 52.4643 94.6242 727.787 22.3721 51.1479 -1.86431 -1353.1 GPRESSAVG: 1187800 681.439 89.9391 63.1191 95.1284 732.846 12.3315 39.1994 -17.3576 -1345.11 ENERGY: 1187800 6256.8819 12137.8664 5029.2220 242.9844 -113206.0340 1129.7458 2.8636 0.0000 34998.5068 -53407.9630 306.6351 -88406.4698 -53227.6741 308.3414 -12027.5246 166.0130 455550.4645 15.6389 23.0572 SMD 1187900 -14.3653 -8.53167 -6.20394 0 0 -103.198 PRESSURE: 1187900 -11542.5 218.243 -21.9614 218.243 -11416.8 -375.419 -20.4128 -415.602 -13468.9 GPRESSURE: 1187900 814.593 90.0964 86.0772 53.3752 1035.04 -210.262 58.2451 -164.835 -1400.5 PRESSAVG: 1187900 550.326 61.7459 102.571 61.7459 668.116 -20.1003 100.91 -53.1812 -1355.76 GPRESSAVG: 1187900 539.719 63.979 91.9615 65.9688 665.325 -12.6961 108.22 -49.6763 -1357.43 ENERGY: 1187900 6334.6357 12222.2751 4942.8052 235.2034 -113482.1389 1403.4140 4.2006 0.0000 34905.9819 -53433.6229 305.8245 -88339.6048 -53250.2184 307.5419 -12142.7492 149.7126 455365.3773 -45.7728 -50.7941 SMD 1188000 -13.9425 -8.39169 -6.46567 0 0 -12.6226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1188000 -11510.9 13.6547 -51.5237 13.6547 -11476.8 164.456 -55.1975 130.144 -13693.5 GPRESSURE: 1188000 710.676 208.127 88.2586 -183.774 923.007 82.0727 268.697 84.4198 -1636.3 PRESSAVG: 1188000 652.321 139.309 71.1989 139.309 814.598 -13.3772 71.4968 -49.6187 -1425.38 GPRESSAVG: 1188000 649.371 139.339 76.9197 144.582 810.416 -6.70576 69.5239 -54.6156 -1416.59 TIMING: 1188000 CPU: 27121.5, 0.0227772/step Wall: 27121.5, 0.0227772/step, 30.4455 hours remaining, 176.097656 MB of memory 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 6394.7182 12328.9446 4942.6627 241.5743 -113563.4618 1290.2320 2.8929 0.0000 34973.9803 -53388.4567 306.4203 -88362.4371 -53205.7686 307.6774 -12227.0704 -0.8710 455538.9926 13.8472 14.3975 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 -14.2416 -8.21576 -6.1342 0 0 -128.12 PRESSURE: 1188100 -11756.1 47.7541 25.5436 47.7541 -11654.5 36.5835 31.7691 4.17254 -13486.1 GPRESSURE: 1188100 238.051 246.444 -64.3769 -32.0054 605.799 1.54336 244.385 -39.8446 -1591.33 PRESSAVG: 1188100 733.126 9.82333 96.8857 9.82333 760.499 -52.8968 100.11 -84.4147 -1368.72 GPRESSAVG: 1188100 734.571 3.37713 103.046 10.9122 758.316 -57.0979 99.3891 -74.97 -1378.01 ENERGY: 1188100 6275.1615 12190.0072 4960.1276 235.7808 -113068.2815 1008.6703 2.8145 0.0000 35000.4085 -53395.3111 306.6518 -88395.7196 -53210.4171 308.2591 -12298.8821 -249.1597 456024.0671 41.6346 38.2933 SMD 1188200 -14.7671 -8.80389 -6.00225 0 0 -174.304 PRESSURE: 1188200 -11802.3 43.0795 279.351 43.0795 -12010.6 5.28313 286.872 -19.6633 -13345.7 GPRESSURE: 1188200 600.087 43.1803 -76.5048 231.074 421.25 -145.527 250.317 -107.602 -1296.91 PRESSAVG: 1188200 482.926 107.866 158.899 107.866 688.634 -43.0485 165.81 -72.166 -1265.66 GPRESSAVG: 1188200 483.056 124.117 149.999 106.315 697.618 -42.6119 168.474 -76.1482 -1274.52 ENERGY: 1188200 6332.9362 12183.8837 4951.2665 249.1308 -113292.5944 1073.9038 2.0962 0.0000 35076.6521 -53422.7251 307.3198 -88499.3772 -53240.5787 307.0197 -12386.1971 -91.8574 455197.8534 -31.3673 -31.2805 LDB: ============= START OF LOAD BALANCING ============== 27134.8 LDB: ============== END OF LOAD BALANCING =============== 27134.8 SMD 1188300 -14.386 -8.58428 -6.21736 0 0 -99.9262 PRESSURE: 1188300 -11328.5 138.92 474.008 138.92 -11272 71.274 481.345 45.4076 -12581.7 GPRESSURE: 1188300 907.136 -37.1843 551.733 124.585 896.827 29.5359 364.949 -2.80836 -813.134 PRESSAVG: 1188300 673.753 152.33 199.187 152.33 723.903 -72.6114 204.631 -101.442 -1324.76 GPRESSAVG: 1188300 680.673 142.818 196.982 138.783 716.832 -78.9036 200.664 -102.077 -1320.87 ENERGY: 1188300 6305.3341 12185.3586 4944.7913 235.0513 -113485.1498 1284.0761 2.0363 0.0000 35147.4059 -53381.0962 307.9397 -88528.5021 -53204.3402 307.7939 -11727.3977 330.2764 455355.1992 24.2986 25.5446 LDB: ============= START OF LOAD BALANCING ============== 27137.1 LDB: TIME 27137.1 LOAD: AVG 1.5622 MAX 1.62242 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28542 LDB: TIME 27137.1 LOAD: AVG 1.5622 MAX 1.62242 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28542 LDB: ============== END OF LOAD BALANCING =============== 27137.1 SMD 1188400 -14.7744 -8.11147 -6.80632 0 -0 104.328 PRESSURE: 1188400 -11217 -266.361 522.415 -266.361 -11405.7 -18.78 529.571 -40.4693 -12775.9 GPRESSURE: 1188400 734.718 -106.473 314.178 -104.64 838.4 26.4536 342.207 16.4478 -1203.02 PRESSAVG: 1188400 569.559 47.9991 170.701 47.9991 692.348 -55.736 179.327 -82.4282 -1260.79 GPRESSAVG: 1188400 563.47 57.3694 173.052 52.549 708.149 -57.6878 166.712 -83.6044 -1258.4 ENERGY: 1188400 6291.5089 11975.8515 4934.6182 254.5682 -113253.9532 1123.8221 2.2089 0.0000 35273.1709 -53398.2046 309.0416 -88671.3755 -53217.4416 308.1688 -11799.5087 123.3652 456085.7960 0.3714 4.4065 SMD 1188500 -14.9738 -8.11535 -6.87925 0 -0 129.318 PRESSURE: 1188500 -12056.6 -222.862 345.535 -222.862 -12126.6 -97.8124 355.016 -116.57 -13751.2 GPRESSURE: 1188500 262.494 109.729 182.605 -15.8515 399.736 -218.144 125.403 -163.033 -1847.55 PRESSAVG: 1188500 577.557 51.3768 248.441 51.3768 701.313 -7.58128 254.555 -26.3244 -1230.24 GPRESSAVG: 1188500 577.923 34.0854 245.53 66.7314 698.066 -2.55354 261.436 -16.0811 -1226.88 ENERGY: 1188500 6394.0958 12168.1007 5025.7459 242.7515 -113058.4181 1053.1313 2.5019 0.0000 34799.6794 -53372.4115 304.8931 -88172.0909 -53191.6401 307.4423 -12644.7935 -395.1075 456068.4910 16.2086 16.3679 SMD 1188600 -15.0221 -8.37885 -6.84679 0 -0 117.695 PRESSURE: 1188600 -11721.2 -119.386 -12.5549 -119.386 -11618.3 56.5652 -1.65705 33.7705 -13302 GPRESSURE: 1188600 797.428 -114.941 -56.1405 -9.07969 982.493 79.6666 98.6157 -17.4153 -957.437 PRESSAVG: 1188600 504.687 -14.2392 176.069 -14.2392 812.696 7.69248 185.687 -14.6388 -1363.23 GPRESSAVG: 1188600 512.713 -13.0892 181.839 -19.3377 797.977 6.03793 183.425 -21.3765 -1355.46 ENERGY: 1188600 6316.9906 12033.8400 5048.2671 242.1742 -113516.8865 1318.0690 2.5265 0.0000 35154.4686 -53400.5505 308.0016 -88555.0191 -53217.7687 307.3730 -12213.8352 274.1613 454477.5668 -15.2824 -14.9243 SMD 1188700 -15.0306 -8.62892 -6.78877 0 -0 97.1916 PRESSURE: 1188700 -12214.4 107.822 558.955 107.822 -11965.8 282.078 563.284 269.464 -13934 GPRESSURE: 1188700 78.7085 -111.996 357.291 -68.7815 144.717 -3.39496 451.136 -25.9366 -1872.05 PRESSAVG: 1188700 560.781 60.5645 233.329 60.5645 677.772 -111.783 240.222 -129.657 -1145.42 GPRESSAVG: 1188700 553.819 58.236 228.388 61.8964 676.858 -110.156 257.79 -127.113 -1155.22 ENERGY: 1188700 6327.6547 12170.4738 4997.4147 250.5772 -113102.7010 1017.7232 1.0017 0.0000 34929.7193 -53408.1363 306.0325 -88337.8556 -53220.5890 308.2353 -12704.7371 -549.5417 455354.3263 31.0448 25.1516 SMD 1188800 -14.9809 -8.98659 -6.52293 0 -0 4.49142 PRESSURE: 1188800 -11195.7 39.2268 -247.03 39.2268 -11123.5 -280.993 -238.312 -290.614 -13283.1 GPRESSURE: 1188800 1137.13 85.7387 -139.715 211.673 1027.25 -324.411 -92.992 -348.933 -996.333 PRESSAVG: 1188800 501.454 72.2337 130.837 72.2337 773.863 -105.861 136.548 -114.563 -1319.76 GPRESSAVG: 1188800 500.54 78.4764 131.555 64.9766 776.224 -112.246 125.527 -116.268 -1310.76 ENERGY: 1188800 6241.4852 12183.4322 4914.6628 224.4667 -113381.8938 1250.2083 1.2557 0.0000 35110.9294 -53455.4535 307.6201 -88566.3829 -53273.2983 307.0801 -11867.4193 389.3475 455099.6612 -14.8153 -11.3329 SMD 1188900 -14.6072 -9.04775 -6.46848 0 0 -14.7704 PRESSURE: 1188900 -11657 -69.5822 308.143 -69.5822 -11381.2 124.058 319.282 100.11 -13733.4 GPRESSURE: 1188900 621.54 61.4525 165.415 56.6958 714.96 88.3336 312.182 99.9866 -1614.68 PRESSAVG: 1188900 609.874 119.103 101.871 119.103 640.978 -64.1912 113.023 -80.6473 -1234.06 GPRESSAVG: 1188900 617.102 118.243 107.009 128.108 642.571 -68.0802 118.952 -85.5564 -1246.53 ENERGY: 1188900 6333.0088 12184.7452 4912.7007 241.5649 -113424.3760 1211.3082 1.5974 0.0000 35041.6411 -53497.8097 307.0131 -88539.4508 -53310.2935 307.7714 -12257.1851 -92.7260 454832.5105 5.5965 4.3808 SMD 1189000 -14.2943 -8.78195 -6.33476 0 0 -61.5729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1189000 -11110.9 425.531 141.19 425.531 -11589.6 -508.172 155.016 -518.311 -13726.3 GPRESSURE: 1189000 784.76 405.118 155.495 174.114 595.694 -265.349 121.389 -239.954 -1601.16 PRESSAVG: 1189000 593.222 35.6862 228.647 35.6862 724.357 -141.092 240.33 -157.482 -1293.73 GPRESSAVG: 1189000 586.868 38.847 232.94 29.7165 724.438 -136.713 230.962 -156.951 -1294.65 TIMING: 1189000 CPU: 27144.3, 0.0227969/step Wall: 27144.3, 0.0227969/step, 30.4656 hours remaining, 176.097656 MB of memory 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 6293.2224 12093.8796 4953.1256 241.0111 -113175.5701 1095.7733 1.1983 0.0000 34987.4964 -53509.8636 306.5387 -88497.3600 -53327.7015 307.1693 -12142.2658 -73.5702 455091.3277 7.9502 5.5506 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 -14.3481 -8.39014 -6.14161 0 0 -129.018 PRESSURE: 1189100 -11696.6 146.259 485.622 146.259 -11816.6 -69.2275 510.561 -78.9493 -13906.8 GPRESSURE: 1189100 549.257 35.7265 276.357 -47.2579 546.726 -107.576 421.618 -168.925 -1707.82 PRESSAVG: 1189100 620.557 9.05414 170.309 9.05414 645.048 -108.738 187.783 -114.608 -1228.47 GPRESSAVG: 1189100 628.183 2.07032 158.175 1.52897 646.244 -95.4072 191.163 -115.89 -1220.03 ENERGY: 1189100 6363.6106 12220.9391 4946.1415 244.3513 -113372.1400 1162.4662 2.6893 0.0000 34942.6999 -53489.2422 306.1462 -88431.9421 -53301.1875 307.3822 -12473.3742 -203.9471 455146.6256 12.3783 18.1312 SMD 1189200 -14.5602 -8.55982 -6.49014 0 0 -8.29015 PRESSURE: 1189200 -12197.6 -232.321 11.1435 -232.321 -11952.6 -304.113 24.8445 -324.245 -14006.6 GPRESSURE: 1189200 113.942 -193.763 -31.8622 -59.0496 141.965 -157.574 -15.812 14.2176 -2138.07 PRESSAVG: 1189200 527.515 -98.0841 137.968 -98.0841 735.223 -108.821 157.123 -121.826 -1263.46 GPRESSAVG: 1189200 529.671 -92.8373 144.515 -92.7792 733.877 -119.741 161.088 -106.884 -1272.2 ENERGY: 1189200 6424.7629 12166.1754 4886.8709 265.0547 -113353.1707 1104.3752 1.8082 0.0000 35193.8117 -53310.3117 308.3463 -88504.1234 -53122.5542 308.3332 -12718.9606 -627.3893 454909.6394 -0.2418 -2.8844 SMD 1189300 -14.7996 -8.37328 -6.59639 0 -0 28.2753 PRESSURE: 1189300 -11641.3 226.337 8.43237 226.337 -11436.7 -125.096 14.4515 -146.1 -13252.6 GPRESSURE: 1189300 713.694 170.482 190.688 175.276 913.667 175.263 194.123 41.1404 -1216.21 PRESSAVG: 1189300 590.076 -39.7796 52.6136 -39.7796 591.376 -65.5572 61.4762 -87.1582 -1243.65 GPRESSAVG: 1189300 591.61 -31.9971 56.569 -43.6574 592.579 -60.2976 62.7706 -97.1513 -1242.16 ENERGY: 1189300 6373.1548 12156.3329 4917.4090 245.7008 -113120.4617 1000.1762 1.4176 0.0000 35167.3466 -53258.9238 308.1144 -88426.2705 -53071.0596 308.1550 -12110.2213 137.0510 455775.3849 -20.7320 -19.3225 SMD 1189400 -14.7899 -8.54384 -6.37077 0 0 -50.4532 PRESSURE: 1189400 -11766.1 59.112 -255.982 59.112 -11598.5 -174.618 -245.077 -193.044 -13353.5 GPRESSURE: 1189400 685.447 -17.4166 -178.164 -34.835 1078.16 36.2743 15.5125 4.76795 -1182.66 PRESSAVG: 1189400 522.924 65.6723 100.823 65.6723 653.683 -111.06 106.931 -129.012 -1210.65 GPRESSAVG: 1189400 519.938 57.4923 95.8636 62.1941 656.217 -105.143 100.012 -125.506 -1203.79 ENERGY: 1189400 6329.4987 12096.8020 4896.8179 248.3876 -113624.4870 1316.5632 1.7887 0.0000 35467.8776 -53266.7514 310.7475 -88734.6290 -53080.3124 309.1684 -12239.3520 193.6494 454932.3457 -11.3488 -9.2115 SMD 1189500 -14.5096 -8.88579 -6.56436 0 -0 16.4517 PRESSURE: 1189500 -11439.6 120.486 45.0281 120.486 -11340.8 99.5148 56.7948 85.5926 -12953.5 GPRESSURE: 1189500 732.531 16.4554 147.317 -48.9958 750.892 56.0198 70.5404 13.0527 -1048.07 PRESSAVG: 1189500 596.026 33.963 26.2033 33.963 716.784 -55.1527 41.3259 -73.5102 -1403.09 GPRESSAVG: 1189500 586.91 45.8988 18.0021 30.132 714.562 -66.0376 44.5302 -86.9605 -1403.16 ENERGY: 1189500 6386.0929 12175.8754 4940.2764 249.5258 -113547.2203 1429.2797 2.1611 0.0000 35083.8253 -53280.1836 307.3827 -88364.0090 -53093.0208 309.2969 -11911.3063 145.1185 454124.8823 -30.0926 -33.8955 SMD 1189600 -14.3996 -8.63918 -6.74598 0 -0 79.198 PRESSURE: 1189600 -11721.2 489.338 -83.4788 489.338 -11392.8 113.757 -65.6566 91.9854 -12954 GPRESSURE: 1189600 785.51 250.606 168.376 27.5883 600.871 110.956 89.9977 55.1911 -1046.81 PRESSAVG: 1189600 579.398 24.1405 56.3731 24.1405 655.033 14.9907 70.0497 -4.45861 -1085.27 GPRESSAVG: 1189600 581.179 14.5205 70.0108 28.2487 655.181 13.2569 72.6293 5.91522 -1092.87 ENERGY: 1189600 6317.6613 12102.3591 4961.6639 245.2332 -113358.6833 1259.7135 3.0401 0.0000 35162.4513 -53306.5610 308.0715 -88469.0123 -53120.3440 307.9354 -12022.6699 113.1907 455318.3533 49.7216 47.8298 SMD 1189700 -14.7273 -8.75751 -6.4478 0 0 -24.7348 PRESSURE: 1189700 -11698.8 194.612 30.4034 194.612 -11659.5 -239.78 54.6042 -263.917 -13617.7 GPRESSURE: 1189700 600.165 61.6835 78.101 -77.2294 593.515 -133.772 -58.8191 -199.73 -1734.2 PRESSAVG: 1189700 499.185 22.6754 203.003 22.6754 746.474 -100.409 222.617 -124.024 -1255.06 GPRESSAVG: 1189700 501.06 19.7973 194.748 27.4615 743.45 -100.345 210.246 -109.043 -1244.99 ENERGY: 1189700 6377.3508 12172.3824 5029.3446 240.0248 -113350.3385 1212.0365 3.5557 0.0000 35025.9877 -53289.6560 306.8759 -88315.6437 -53107.6592 307.7277 -12325.3330 -180.1748 455317.1867 -3.1349 -0.1613 SMD 1189800 -14.5759 -9.08426 -6.46161 0 0 -20.2842 PRESSURE: 1189800 -11187.4 154.176 81.4775 154.176 -11730.5 174.04 102.714 146.909 -13182.9 GPRESSURE: 1189800 1045.07 142.619 -38.5998 4.21238 417.458 -30.6253 6.59539 116.337 -1248.45 PRESSAVG: 1189800 677.263 11.4785 53.4566 11.4785 569.56 -53.7976 74.4983 -78.8331 -1348.21 GPRESSAVG: 1189800 679.026 26.9608 41.4824 6.75127 568.389 -42.2175 86.4212 -95.0696 -1352.49 ENERGY: 1189800 6350.8579 12060.8386 4998.7978 249.6613 -113346.5511 1122.8358 3.8592 0.0000 35308.2684 -53251.4321 309.3491 -88559.7004 -53064.4452 308.1006 -12033.5844 71.3580 455252.6384 -33.7958 -35.0253 SMD 1189900 -14.4316 -9.06627 -6.53837 0 -0 6.03338 PRESSURE: 1189900 -11520.8 -124.795 205.137 -124.795 -11191.6 -154.948 216.421 -178.159 -13634.4 GPRESSURE: 1189900 611.644 -64.4219 31.8266 -135.523 574.477 -120.083 20.1125 -93.8602 -1533.64 PRESSAVG: 1189900 599.179 -47.5126 120.939 -47.5126 748.734 90.5999 136.959 68.0905 -1292.8 GPRESSAVG: 1189900 588.686 -51.0929 139.843 -47.6066 753.597 78.1681 130.857 57.9871 -1283.35 ENERGY: 1189900 6385.1777 12352.9988 5003.8082 245.3780 -113168.7119 1031.8136 1.9321 0.0000 35024.0687 -53123.5348 306.8591 -88147.6035 -52936.5841 308.7345 -12115.5965 -115.8412 455253.2156 18.3707 19.6439 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1190000 -14.6875 -9.43503 -6.0488 0 0 -164.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1190000 -11711 -120.635 493.541 -120.635 -11449 -287.954 506.036 -316.371 -13041.2 GPRESSURE: 1190000 444.634 38.3159 276.136 -76.7496 894.702 -227.77 501.149 -105.881 -1095.57 PRESSAVG: 1190000 638.398 -51.2908 131.829 -51.2908 636.377 -229.704 143.257 -255.111 -1295.47 GPRESSAVG: 1190000 651.223 -60.888 133.002 -47.9643 637.264 -230.371 136.279 -245.093 -1294.11 TIMING: 1190000 CPU: 27167.1, 0.022782/step Wall: 27167.1, 0.022782/step, 30.4392 hours remaining, 176.097656 MB of memory 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 6373.6952 12200.1532 4954.8566 243.9865 -112987.8877 965.6891 2.2536 0.0000 35215.5276 -53031.7260 308.5366 -88247.2536 -52841.8412 308.5258 -12067.0709 81.2543 455490.2731 -6.8992 -1.8739 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 -14.2216 -9.41341 -6.26831 0 0 -88.4775 PRESSURE: 1190100 -11455.8 -223.285 290.534 -223.285 -12099.1 2.2947 301.912 -26.7799 -13342.3 GPRESSURE: 1190100 675.445 -200.601 79.4692 -181.559 437.448 46.7831 328.03 -179.742 -1413.73 PRESSAVG: 1190100 619.068 -33.8026 88.0492 -33.8026 524.327 -68.466 100.054 -97.8403 -1140.46 GPRESSAVG: 1190100 609.087 -30.5823 81.4603 -38.1657 526.479 -64.8589 113.338 -96.0969 -1151.85 ENERGY: 1190100 6411.4193 12306.0288 4971.5161 251.4796 -113012.8164 935.7061 2.5161 0.0000 35141.3883 -52992.7621 307.8870 -88134.1504 -52815.1533 309.0238 -12299.1026 -100.2804 455941.7619 0.9774 -5.4273 SMD 1190200 -14.3511 -8.99401 -6.69152 0 -0 58.1945 PRESSURE: 1190200 -11500.6 -166.488 264.988 -166.488 -12131 -79.9752 275.35 -108.128 -13708.5 GPRESSURE: 1190200 535.492 136.767 104.123 144.707 271.844 -175.454 134.257 -275.111 -1338.73 PRESSAVG: 1190200 575.733 -58.0946 107.905 -58.0946 588.426 -2.67033 120.669 -32.6443 -1256.63 GPRESSAVG: 1190200 581.043 -61.936 111.385 -53.9011 594.744 5.70241 124.388 -40.5767 -1263.61 ENERGY: 1190200 6575.9866 12306.5999 4964.8419 245.4572 -113172.6253 1021.7075 2.7584 0.0000 35033.1838 -53022.0902 306.9390 -88055.2739 -52847.4141 308.8728 -12446.6868 -177.1327 455881.2578 -30.8239 -29.2739 SMD 1190300 -15.3755 -8.7608 -6.47721 0 0 -16.6007 PRESSURE: 1190300 -11573.6 -259.14 78.6918 -259.14 -11639.3 41.5458 88.7059 19.793 -13303.9 GPRESSURE: 1190300 792.244 -65.5105 34.5178 -66.2689 721.405 -73.3744 -106.286 -68.0246 -1303.78 PRESSAVG: 1190300 656.87 -131.698 184.068 -131.698 593.504 -4.03606 196.194 -25.9096 -1191 GPRESSAVG: 1190300 654.232 -124.618 196.161 -135.524 582.761 -9.90199 186.541 -22.3869 -1180.73 ENERGY: 1190300 6384.0603 12221.8634 5020.1787 249.6162 -112922.7442 1033.4114 1.8476 0.0000 35041.5274 -52970.2392 307.0121 -88011.7666 -52781.8492 308.8435 -12172.2738 69.9573 455136.9673 19.7910 18.7536 SMD 1190400 -15.3049 -8.35734 -6.73393 0 -0 72.2344 PRESSURE: 1190400 -12127.7 13.9513 311.289 13.9513 -11558.9 -213.513 317.96 -226.617 -12609.3 GPRESSURE: 1190400 374.21 -77.8752 123.679 -58.3256 891.654 -212.231 445.63 -352.511 -504.956 PRESSAVG: 1190400 571.017 -45.3683 73.1346 -45.3683 586.869 69.5558 82.6034 55.7045 -1061.55 GPRESSAVG: 1190400 567.907 -52.8284 58.9147 -41.3325 591.338 58.4429 85.6272 57.7618 -1063.26 ENERGY: 1190400 6472.5242 12185.3598 5076.0286 250.1315 -113046.0655 1107.2910 1.5768 0.0000 34998.5900 -52954.5636 306.6359 -87953.1536 -52770.8739 308.1791 -12098.6433 253.6358 455463.2216 32.1115 31.9947 SMD 1190500 -15.1096 -8.90923 -6.27158 0 0 -88.7301 PRESSURE: 1190500 -12231.3 -277.994 98.9436 -277.994 -11550.4 46.6938 101.979 35.9731 -12808.9 GPRESSURE: 1190500 96.4491 -74.6321 93.2686 -173.892 521.582 28.5201 241.88 1.42716 -910.156 PRESSAVG: 1190500 367.618 -114.389 146.749 -114.389 606.689 -62.4748 148.917 -75.0739 -976.946 GPRESSAVG: 1190500 379.915 -110.251 139.469 -123.834 597.115 -52.4836 149.054 -70.1641 -974.296 ENERGY: 1190500 6407.9103 12239.1901 4980.6753 232.2874 -113124.2681 1064.6820 1.1479 0.0000 35253.7260 -52944.6491 308.8712 -88198.3750 -52752.6431 308.0287 -12196.8746 -97.3747 455891.0204 -0.8798 0.9113 SMD 1190600 -14.9159 -9.09952 -5.90558 0 0 -216.227 PRESSURE: 1190600 -11839.6 -13.1317 -15.1335 -13.1317 -11584.7 51.2366 -3.64346 41.6323 -13056.4 GPRESSURE: 1190600 230.068 -106.299 14.1156 -104.201 519.001 154.966 199.471 -24.0999 -1341.02 PRESSAVG: 1190600 563.708 -54.4004 44.1739 -54.4004 605.631 -76.0681 50.6944 -87.0279 -1127.43 GPRESSAVG: 1190600 561.98 -63.3043 53.7538 -49.0084 604.909 -70.166 51.22 -98.8114 -1127.05 ENERGY: 1190600 6322.8042 12130.7609 5008.4157 243.0703 -113104.8067 1133.0631 1.3965 0.0000 35417.2724 -52848.0236 310.3041 -88265.2960 -52660.3085 309.3419 -12160.2312 -197.3156 456397.2668 13.9712 13.2786 SMD 1190700 -14.774 -8.88631 -6.20448 0 0 -112.737 PRESSURE: 1190700 -11130.7 -382.744 -101.822 -382.744 -11335.2 -79.1157 -97.6117 -87.6512 -12809.6 GPRESSURE: 1190700 1030.74 -386.924 23.3142 -354.504 772.065 112.949 -26.8255 -207.996 -820.165 PRESSAVG: 1190700 552.959 -3.56506 69.5556 -3.56506 571.076 -47.794 77.4839 -58.0303 -1167.65 GPRESSAVG: 1190700 547.22 1.8973 63.0768 -3.36305 584.095 -52.0639 78.5822 -47.1956 -1168.39 ENERGY: 1190700 6413.2883 12199.0844 4963.1054 241.9257 -113285.1314 1395.1767 1.1344 0.0000 35125.8023 -52945.6143 307.7504 -88071.4167 -52760.5093 309.0932 -11758.4796 327.5456 456173.4420 -14.5373 -12.3588 SMD 1190800 -14.1888 -8.71125 -6.49132 0 0 -13.4362 PRESSURE: 1190800 -11723 -15.1588 -68.7168 -15.1588 -11279 -465.457 -66.5476 -474.577 -12887.8 GPRESSURE: 1190800 541.49 -20.9895 23 100.872 511.757 -246.967 -50.7954 -200.116 -1056.61 PRESSAVG: 1190800 704.26 -50.076 61.7654 -50.076 622.333 -111.528 62.3433 -121.87 -1252.34 GPRESSAVG: 1190800 713.913 -52.5554 70.6779 -48.321 611.968 -109.84 69.1391 -121.056 -1254.27 ENERGY: 1190800 6435.1605 12333.8607 4983.8352 246.0035 -113111.2290 1231.0727 0.6046 0.0000 34941.2569 -52939.4348 306.1336 -87880.6917 -52763.8640 308.9898 -11963.2874 -1.1207 455572.8214 24.7514 23.8691 SMD 1190900 -14.0435 -8.61125 -6.28165 0 0 -86.6233 PRESSURE: 1190900 -11554.4 -33.1438 -135.971 -33.1438 -11249.5 -711.688 -126.386 -717.719 -13042.9 GPRESSURE: 1190900 820.452 -87.801 -0.022512 -286.762 921.907 -350.085 -198.581 -494.841 -1154.24 PRESSAVG: 1190900 624.289 -41.456 134.991 -41.456 513.492 -166.439 139.46 -174.989 -1179.77 GPRESSAVG: 1190900 623.078 -41.2119 140 -42.7493 512.897 -164.695 126.75 -193.719 -1172.65 ENERGY: 1190900 6358.1947 12181.0243 4994.8462 260.3706 -113083.7054 1100.1447 0.6856 0.0000 35290.0756 -52898.3637 309.1897 -88188.4393 -52713.8177 308.9476 -11948.9533 196.0392 454971.2328 -13.9961 -12.2246 SMD 1191000 -13.829 -8.72308 -6.22523 0 0 -106.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1191000 -11519.9 17.4966 -23.1561 17.4966 -11682.1 -432.455 -14.2444 -442.264 -12631.7 GPRESSURE: 1191000 854.944 -255.335 266.709 -144.311 926.069 -120.787 99.319 -193.5 -444.718 PRESSAVG: 1191000 594.173 -89.0101 -0.355398 -89.0101 488.379 -109.764 8.60611 -117.379 -1061.1 GPRESSAVG: 1191000 590.323 -79.0382 -5.22633 -94.3 498.369 -107.515 13.2314 -105.477 -1068.84 TIMING: 1191000 CPU: 27190.1, 0.0229411/step Wall: 27190.1, 0.0229411/step, 30.6454 hours remaining, 176.097656 MB of memory 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 6310.8344 12289.3778 5006.6348 244.4839 -113158.0871 1032.6943 1.4355 0.0000 35351.8184 -52920.8079 309.7306 -88272.6263 -52732.6165 309.6934 -11944.5637 445.4314 454827.6924 7.1492 6.6163 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 -14.2763 -9.33659 -6.1916 0 0 -118.599 PRESSURE: 1191100 -12651 -218.444 323.852 -218.444 -12033.6 -424.745 326.434 -440.857 -14005.4 GPRESSURE: 1191100 -3.41948 -206.653 191.147 -100.482 220.156 -269.884 86.6453 -169.293 -1901.27 PRESSAVG: 1191100 562.23 -94.9608 173.337 -94.9608 527.537 -168.477 177.043 -183.035 -1059.62 GPRESSAVG: 1191100 565.689 -96.5474 160.12 -87.9417 516.711 -180.977 181.099 -186.917 -1058.53 ENERGY: 1191100 6400.6541 12154.7257 5047.7282 250.6118 -113143.6072 1111.9357 1.3795 0.0000 35255.8305 -52920.7417 308.8897 -88176.5722 -52734.4588 309.5635 -12896.6777 -561.5109 455686.9849 10.0479 7.9577 SMD 1191200 -14.3557 -9.22723 -6.74541 0 -0 73.4423 PRESSURE: 1191200 -11372.9 -97.9761 455.058 -97.9761 -11459.2 -312.136 448.59 -327.747 -12974.9 GPRESSURE: 1191200 984.726 171.23 170.869 149.111 1020.46 -204.901 198.672 -142.954 -949.904 PRESSAVG: 1191200 480.557 26.9138 147.781 26.9138 647.122 -157.165 144.175 -175.156 -1057.73 GPRESSAVG: 1191200 478.447 36.2849 161.616 37.7475 645.498 -158.835 134.231 -174.838 -1055.73 ENERGY: 1191200 6412.0937 12197.5568 4963.5362 248.1698 -113129.3475 1106.0863 1.5911 0.0000 35362.2775 -52838.0361 309.8223 -88200.3136 -52649.1894 309.2412 -11935.6306 351.7596 455473.4601 23.3156 22.7392 SMD 1191300 -14.7811 -8.46252 -6.46515 0 0 -24.2669 PRESSURE: 1191300 -11897.8 -257.798 204.183 -257.798 -12138.9 -94.6235 206.331 -107.648 -12617.1 GPRESSURE: 1191300 504.717 -33.6443 170.565 -219.228 596.788 31.9299 168.624 -124.367 -796.836 PRESSAVG: 1191300 516.967 -91.5556 122.624 -91.5556 570.24 -150.661 122.292 -161.86 -1169.79 GPRESSAVG: 1191300 520.034 -98.8849 115.964 -99.5731 583.913 -140.473 125.461 -161.509 -1171.5 ENERGY: 1191300 6425.8873 12120.9876 4999.5505 256.1214 -113246.9832 1101.4162 0.5920 0.0000 35463.6224 -52878.8057 310.7102 -88342.4281 -52693.4723 309.8934 -12217.9509 101.5564 454639.1350 -27.5281 -22.5171 SMD 1191400 -15.1988 -7.87098 -6.54093 0 -0 1.71246 PRESSURE: 1191400 -12095.4 -193.965 -163.768 -193.965 -11987 247.909 -151.351 252.724 -13592.9 GPRESSURE: 1191400 54.5629 65.5889 -27.4104 145.361 140.251 324.011 -9.05375 252.384 -1536.77 PRESSAVG: 1191400 662.965 -66.9725 91.2776 -66.9725 585.391 -71.6657 96.6012 -72.3008 -1215.78 GPRESSAVG: 1191400 652.752 -70.5617 95.5107 -67.2822 581.552 -77.2905 99.4679 -72.5789 -1217.68 ENERGY: 1191400 6481.1678 12156.1249 4990.1859 231.3077 -113138.2109 1046.7124 0.9296 0.0000 35339.0438 -52892.7389 309.6187 -88231.7827 -52709.1547 309.7538 -12558.4543 -447.3193 455786.3104 10.8582 5.5423 SMD 1191500 -14.7456 -8.45498 -6.80501 0 -0 93.1058 PRESSURE: 1191500 -11490.2 -246.616 79.2969 -246.616 -11236.9 -412.953 89.304 -410.432 -12941.4 GPRESSURE: 1191500 719.136 -27.5468 88.8441 137.017 761.285 -328.686 51.217 -266.366 -694.98 PRESSAVG: 1191500 592.797 -43.0889 82.7233 -43.0889 669.154 -71.5568 95.754 -67.5247 -1221.24 GPRESSAVG: 1191500 596.889 -38.2983 77.7182 -38.5961 664.452 -72.025 98.3328 -53.3174 -1216.25 ENERGY: 1191500 6437.8153 12339.0707 5012.5016 248.7331 -113449.0072 1318.9322 1.2277 0.0000 35208.8935 -52881.8330 308.4784 -88090.7264 -52698.4452 309.7946 -11889.5079 261.8138 454434.1023 13.5708 15.0288 SMD 1191600 -14.4922 -8.80649 -6.11041 0 0 -148.543 PRESSURE: 1191600 -11336.3 -145.083 91.0201 -145.083 -11715.9 -7.40098 105.498 -5.68699 -13793.7 GPRESSURE: 1191600 940.18 -69.0491 33.2695 -135.656 856.108 -118.572 58.9037 -195.927 -1359.53 PRESSAVG: 1191600 748.86 -32.1049 95.082 -32.1049 601.811 -98.1537 109.262 -94.4417 -1317.74 GPRESSAVG: 1191600 747.051 -38.6232 100.952 -36.0476 615.961 -90.199 102.66 -108.753 -1320.67 ENERGY: 1191600 6453.1660 12400.6182 5000.3990 240.5169 -113402.5431 1348.7010 1.0117 0.0000 35168.6381 -52789.4923 308.1257 -87958.1304 -52599.7976 310.9489 -12281.9627 145.5857 454386.3447 10.9768 14.1148 SMD 1191700 -14.0357 -8.27369 -5.75771 0 0 -271.416 PRESSURE: 1191700 -11692.3 -71.1095 -114.925 -71.1095 -11720.6 -303.605 -97.4412 -305.511 -13323.4 GPRESSURE: 1191700 693.339 124.758 -76.2211 31.1099 888.212 -187.122 -49.8476 -207.795 -1184.79 PRESSAVG: 1191700 765.077 8.82388 58.5338 8.82388 571.521 -55.5594 75.0123 -55.87 -1422.33 GPRESSAVG: 1191700 759.947 8.77234 64.3726 -5.97363 566.822 -54.7539 69.5999 -52.1095 -1424.54 ENERGY: 1191700 6466.2289 12357.0447 4985.7615 242.9142 -113458.9854 1294.3873 1.0246 0.0000 35275.8233 -52835.8009 309.0648 -88111.6242 -52654.6461 310.4721 -12245.4493 132.2551 454478.7893 -28.5769 -32.5921 SMD 1191800 -13.8909 -8.42685 -5.80044 0 0 -256.921 PRESSURE: 1191800 -11924.1 138.772 133.809 138.772 -12624.8 -421.901 148.381 -425.645 -13539.3 GPRESSURE: 1191800 248.798 69.6136 187.358 36.0044 90.3861 -91.423 126.276 -145.246 -1448.86 PRESSAVG: 1191800 599.055 22.3213 -6.90683 22.3213 706.629 -49.7034 10.7296 -51.5505 -1344.79 GPRESSAVG: 1191800 588.359 26.3433 -10.8026 22.2944 711.748 -47.3001 17.8443 -49.2572 -1344.43 ENERGY: 1191800 6490.1355 12328.1112 5013.7465 258.4669 -113282.1730 1059.8317 0.9290 0.0000 35307.3146 -52823.6375 309.3407 -88130.9521 -52642.4687 310.4004 -12696.0711 -369.8931 455368.6768 -13.0337 -14.7739 SMD 1191900 -13.4174 -8.93722 -5.94334 0 0 -207.623 PRESSURE: 1191900 -12225 155.468 -193.822 155.468 -11972.2 -468.42 -179.82 -464.721 -13625.5 GPRESSURE: 1191900 103.412 142.301 -236.347 55.4522 144.846 -323.904 -297.355 -457.932 -1441.93 PRESSAVG: 1191900 630.59 68.2547 48.5379 68.2547 625.668 -72.6518 64.4755 -72.8134 -1295.56 GPRESSAVG: 1191900 637.073 65.2694 50.3339 83.9958 617.777 -83.3869 63.4387 -75.4541 -1294.19 ENERGY: 1191900 6448.7823 12268.7692 5034.1302 265.9236 -113226.7713 927.3733 1.4860 0.0000 35376.4838 -52903.8229 309.9467 -88280.3067 -52712.4632 310.0868 -12607.5653 -397.8901 455952.5459 -13.1013 -13.1143 SMD 1192000 -14.0114 -8.78587 -6.22191 0 0 -111.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1192000 -11405 65.452 -365.747 65.452 -10913.8 114.836 -358.301 106.92 -13052.6 GPRESSURE: 1192000 805.131 34.8864 -27.873 -63.166 1243.15 -99.9405 -113.847 -111.896 -991.47 PRESSAVG: 1192000 538.646 66.1076 17.865 66.1076 688.189 -71.2479 30.4501 -73.156 -1226.28 GPRESSAVG: 1192000 545.741 70.0581 21.111 56.9042 679.524 -70.9075 40.1619 -75.2488 -1226.07 TIMING: 1192000 CPU: 27212.9, 0.0228425/step Wall: 27212.9, 0.0228425/step, 30.5074 hours remaining, 176.097656 MB of memory 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 6441.2515 12251.4822 4962.3594 256.9152 -113503.3276 1226.4998 1.1259 0.0000 35480.3234 -52883.3701 310.8565 -88363.6936 -52692.4158 310.5810 -11790.4759 352.2689 454455.5199 0.1853 -0.2694 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 -14.7873 -8.61861 -6.51806 0 0 -8.66366 PRESSURE: 1192100 -12120.8 -288.422 108.081 -288.422 -12407.9 57.9541 109.73 48.7158 -13605.2 GPRESSURE: 1192100 -53.4622 -184.091 357.964 -381.3 -5.50222 -173.6 258.038 -243.314 -1544.91 PRESSAVG: 1192100 624.143 -63.0154 109.087 -63.0154 634.817 -39.2458 112.312 -50.0123 -1260.12 GPRESSAVG: 1192100 623.718 -61.6268 109.996 -64.3935 642.407 -37.983 102.036 -57.049 -1259.04 ENERGY: 1192100 6482.0942 12263.0119 4999.5463 254.3495 -112954.3067 854.9043 2.6406 0.0000 35175.5579 -52922.2020 308.1864 -88097.7599 -52748.4032 309.9734 -12711.2923 -534.6256 454925.4570 -0.3860 2.3630 SMD 1192200 -14.9786 -8.3338 -6.60173 0 -0 20.0548 PRESSURE: 1192200 -11051.4 -135.57 159.274 -135.57 -11881.4 -121.543 158.639 -123.963 -13217.1 GPRESSURE: 1192200 1121.41 -5.26716 206.815 -271.328 310.35 -157.594 218.261 -267.874 -1100.16 PRESSAVG: 1192200 673.461 -133.989 161.39 -133.989 522.557 -69.1466 159.885 -75.9809 -1136.67 GPRESSAVG: 1192200 673.715 -138.625 152.931 -134.192 525.629 -66.3192 173.105 -73.0652 -1139.7 ENERGY: 1192200 6469.5640 12246.1910 5030.0677 256.5882 -113202.4744 1099.8046 1.0794 0.0000 35183.9226 -52915.2571 308.2596 -88099.1796 -52734.8875 309.3362 -12049.9858 110.5321 452681.7242 19.7827 19.8806 LDB: ============= START OF LOAD BALANCING ============== 27226.1 LDB: ============== END OF LOAD BALANCING =============== 27226.1 SMD 1192300 -14.7553 -8.62541 -6.51062 0 0 -11.9439 PRESSURE: 1192300 -11907.3 -305.804 89.0648 -305.804 -11372.1 -39.6579 89.0872 -36.7854 -13255.8 GPRESSURE: 1192300 674.367 -107.963 -17.8637 -219.047 853.129 -320.758 3.26829 -99.9404 -1014.73 PRESSAVG: 1192300 783.574 -72.7788 88.472 -72.7788 562.249 -132.769 87.701 -135.146 -1285.12 GPRESSAVG: 1192300 783.282 -78.6462 78.2183 -59.3589 561.04 -128.045 67.7747 -131.559 -1281.02 ENERGY: 1192300 6416.4913 12266.6169 5018.8315 262.2125 -113017.0715 973.0788 0.6525 0.0000 35156.9500 -52922.2379 308.0233 -88079.1879 -52736.1607 309.8794 -12178.3914 170.9234 453533.5209 20.2358 21.1008 LDB: ============= START OF LOAD BALANCING ============== 27228.4 LDB: TIME 27228.4 LOAD: AVG 1.56228 MAX 1.61839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28346 LDB: TIME 27228.4 LOAD: AVG 1.56228 MAX 1.61839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28346 LDB: ============== END OF LOAD BALANCING =============== 27228.4 SMD 1192400 -14.3129 -8.45091 -6.11933 0 0 -148.223 PRESSURE: 1192400 -11658.3 -85.2327 292.928 -85.2327 -11869.4 -586.446 291.857 -588.593 -13899.5 GPRESSURE: 1192400 780.253 -124.213 198.497 -20.8484 425.077 -398.485 101.827 -221.316 -1630.36 PRESSAVG: 1192400 655.695 -124.273 112.871 -124.273 578.854 -113.635 113.924 -110.117 -1292.27 GPRESSAVG: 1192400 655.951 -118.299 116.116 -131.42 574.359 -113.295 118.474 -106.849 -1291.5 ENERGY: 1192400 6455.0259 12337.5119 4922.8309 232.0796 -113181.1091 884.1627 2.1816 0.0000 35387.9158 -52959.4007 310.0469 -88347.3166 -52773.8831 309.4158 -12475.7200 -141.6751 455257.1294 -19.2408 -20.3967 SMD 1192500 -14.7014 -8.64424 -6.24928 0 0 -103.425 PRESSURE: 1192500 -11488.4 115.528 431.943 115.528 -11504 -433.324 428.212 -432.462 -14321.3 GPRESSURE: 1192500 573.375 -110.004 207.96 -62.7265 500.379 -375.795 219.259 -218.047 -1999.16 PRESSAVG: 1192500 754.697 -121.164 131.281 -121.164 605.018 -249.106 129.339 -252.871 -1257.68 GPRESSAVG: 1192500 754.875 -124.328 146.216 -116.341 599.554 -250.745 138.321 -243.999 -1256.13 ENERGY: 1192500 6416.1736 12252.5704 4920.6842 235.7449 -112903.1547 910.2988 2.3213 0.0000 35223.3226 -52942.0389 308.6048 -88165.3615 -52757.2628 310.4741 -12437.8806 -308.4675 456609.9388 34.0105 32.7667 SMD 1192600 -15.0246 -9.12384 -6.42495 0 0 -42.7477 PRESSURE: 1192600 -11628.7 168.402 288.689 168.402 -11462.8 -712.025 281.133 -714.461 -13495.8 GPRESSURE: 1192600 453.626 172.057 298.129 69.0633 796.236 -501.661 327.117 -448.441 -1278.91 PRESSAVG: 1192600 654.294 -9.68438 123.62 -9.68438 621.257 -202.636 114.743 -202.829 -1345.12 GPRESSAVG: 1192600 655.47 -11.7437 120.399 -13.527 626.562 -199.557 113.716 -211.421 -1347.41 ENERGY: 1192600 6425.1480 12377.0287 4956.0697 248.4913 -113218.3636 1154.6381 2.2723 0.0000 35002.2681 -53052.4474 306.6681 -88054.7155 -52868.1073 309.1010 -12195.7528 -9.6836 455072.4532 -23.1909 -21.7920 SMD 1192700 -15.5361 -8.88457 -6.51991 0 0 -10.1041 PRESSURE: 1192700 -11770.6 -64.2446 69.4991 -64.2446 -11436.7 -177.468 63.0096 -183.226 -13101.8 GPRESSURE: 1192700 625.783 208.944 -9.47593 221.617 996.44 83.2883 84.4102 -71.2253 -988.518 PRESSAVG: 1192700 600.755 -17.8069 55.6978 -17.8069 670.648 -240.292 48.2887 -247.718 -1269.3 GPRESSAVG: 1192700 601.875 -10.4321 52.0833 -20.9072 675.07 -244.27 59.9641 -239.551 -1272.78 ENERGY: 1192700 6334.0612 12275.6674 4950.3886 242.8157 -113301.2145 1056.4609 1.4858 0.0000 35424.6193 -53015.7156 310.3685 -88440.3348 -52825.3169 309.7023 -12103.0244 211.2350 455579.3012 0.6996 1.3889 SMD 1192800 -15.3602 -8.08594 -6.82593 0 -0 95.8563 PRESSURE: 1192800 -11847.3 -472.108 -169.454 -472.108 -11418.2 55.2575 -174.004 48.9241 -13458.7 GPRESSURE: 1192800 205.355 -62.9896 -172.718 -253.428 820.772 61.0991 -152.868 61.3668 -1418.98 PRESSAVG: 1192800 592.113 -78.6536 93.002 -78.6536 658.07 -135.204 89.6811 -142.352 -1233.39 GPRESSAVG: 1192800 593.688 -86.6312 92.6491 -62.0032 642.788 -145.319 84.6797 -141.267 -1231.89 ENERGY: 1192800 6388.3095 12173.3277 4965.2968 242.9235 -113232.2038 1156.0329 1.0171 0.0000 35192.5163 -53112.7801 308.3349 -88305.2964 -52922.2695 308.6323 -12241.4166 -130.9525 455860.2125 5.5959 1.5291 SMD 1192900 -15.4788 -7.71969 -7.03888 0 -0 169.487 PRESSURE: 1192900 -11685.6 -213.521 94.5543 -213.521 -11613 -100.393 90.7523 -109.293 -13003 GPRESSURE: 1192900 671.113 -247.99 126.028 -108.502 603.805 -98.9942 147.965 -37.216 -1165.5 PRESSAVG: 1192900 544.555 -47.7689 -41.994 -47.7689 657.217 -44.4988 -46.4087 -48.487 -1160.27 GPRESSAVG: 1192900 546.352 -34.0542 -43.8994 -67.1335 659.441 -41.5928 -53.2422 -47.708 -1156.52 ENERGY: 1192900 6316.0373 12354.2694 4896.5497 236.6338 -113228.3466 1082.9266 0.9237 0.0000 35124.6816 -53216.3245 307.7406 -88341.0060 -53029.0107 308.7138 -12100.5494 36.4733 455001.0199 13.8325 16.4229 SMD 1193000 -15.1987 -8.29873 -6.78893 0 -0 82.3092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1193000 -11330.5 -133.951 143.761 -133.951 -11895.5 -94.6041 142.674 -99.1456 -13397.5 GPRESSURE: 1193000 840.227 -24.3753 358.483 -14.2754 260.295 -19.4797 148.736 -55.47 -1126.48 PRESSAVG: 1193000 610.576 -100.528 32.5885 -100.528 613.006 -92.7007 29.5431 -100.947 -1220.9 GPRESSAVG: 1193000 599.739 -105.564 36.9675 -100.646 622.778 -91.0291 16.3199 -99.0695 -1218.24 TIMING: 1193000 CPU: 27235.8, 0.0229471/step Wall: 27235.8, 0.0229471/step, 30.6408 hours remaining, 176.277344 MB of memory 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 6273.0162 12181.3820 4922.5150 270.3650 -113185.2523 1015.1903 0.4868 0.0000 35377.1401 -53145.1570 309.9525 -88522.2970 -52960.3776 308.7388 -12207.8213 -8.6513 454519.8862 0.8944 1.4261 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 -14.465 -8.62975 -6.20126 0 0 -122.192 PRESSURE: 1193100 -11375.1 0.438732 87.8682 0.438732 -10822.7 -293.181 84.6221 -300.083 -13427.4 GPRESSURE: 1193100 921.48 95.3603 77.4251 -69.8848 842.78 -184.001 152.282 -199.583 -1178.03 PRESSAVG: 1193100 708.509 -49.3181 107.351 -49.3181 664.378 -139.824 105.042 -146.993 -1393.36 GPRESSAVG: 1193100 719.7 -57.0056 113.878 -35.4827 661.04 -136.823 116.02 -150.196 -1402.09 ENERGY: 1193100 6320.6676 12208.1644 4897.4442 254.9311 -113642.8012 1408.4387 1.0910 0.0000 35384.4976 -53167.5666 310.0170 -88552.0643 -52981.1917 308.8761 -11875.0626 195.4096 453901.9753 -6.8250 -7.1161 SMD 1193200 -14.3154 -8.5505 -5.84497 0 0 -246.315 PRESSURE: 1193200 -11752.6 -62.6636 203.161 -62.6636 -11663.2 -518.706 201.515 -525.004 -13573.6 GPRESSURE: 1193200 535.526 -67.5491 218.202 54.2374 257.035 -161.865 152.585 -11.589 -1549.11 PRESSAVG: 1193200 764.021 -62.926 97.807 -62.926 632.689 -137.346 98.161 -144.165 -1410.79 GPRESSAVG: 1193200 762.968 -68.2161 89.3951 -69.3916 638.926 -133.941 103.583 -150.954 -1407.04 ENERGY: 1193200 6349.0811 12286.2295 4949.1040 263.7390 -113412.0779 1133.7603 0.6331 0.0000 35346.0436 -53083.4872 309.6801 -88429.5308 -52893.7133 310.6119 -12329.8067 -252.1838 455041.6284 -4.6930 -1.7143 SMD 1193300 -14.9695 -8.89946 -6.37536 0 0 -62.4055 PRESSURE: 1193300 -12131.9 -141.695 206.062 -141.695 -11483.7 -295.857 205.914 -311.301 -13586.4 GPRESSURE: 1193300 366.543 168.325 71.6481 -67.5364 653.545 -102.291 215.915 -111.792 -1293.47 PRESSAVG: 1193300 552.146 7.69388 105.169 7.69388 672.165 -223.496 103.463 -232.713 -1206.66 GPRESSAVG: 1193300 553.798 11.5487 105.359 7.44233 672.52 -227.731 92.102 -233.472 -1203.76 ENERGY: 1193300 6306.5113 12250.9750 4944.2164 250.9363 -113232.9417 999.9071 1.3072 0.0000 35473.2897 -53005.7986 310.7949 -88479.0883 -52817.0792 310.3917 -12400.6863 -91.1272 454724.0851 5.8830 7.5206 SMD 1193400 -15.2457 -8.68613 -6.99263 0 -0 151.682 PRESSURE: 1193400 -12047.3 140.651 554.877 140.651 -11602.4 -44.5313 562.925 -56.1183 -13754.5 GPRESSURE: 1193400 344.11 34.9592 431.063 82.4333 861.089 -67.6685 279.76 -199.156 -1427.92 PRESSAVG: 1193400 552.117 -79.7602 103.226 -79.7602 781.937 -109.651 104.488 -124.661 -1340.92 GPRESSAVG: 1193400 543.067 -77.3324 106.6 -87.9099 784.07 -109.056 103.949 -124.047 -1340.04 ENERGY: 1193400 6404.0907 12274.4245 4911.4649 257.3736 -113468.0273 1320.4156 1.2765 0.0000 35256.2828 -53042.6988 308.8936 -88298.9816 -52853.6552 309.7700 -12468.0525 -74.2389 454939.2710 -2.2896 -4.2992 SMD 1193500 -15.2975 -8.84032 -6.67371 0 -0 40.5458 PRESSURE: 1193500 -12302.1 210.481 269.857 210.481 -12025.3 -350.726 280.284 -367.294 -14039.5 GPRESSURE: 1193500 -10.9747 334.297 212.418 144.234 304.522 -293.65 73.2103 -201.521 -1525.01 PRESSAVG: 1193500 602.566 -28.3027 150.355 -28.3027 870.107 -204.801 157.72 -219.679 -1420.24 GPRESSAVG: 1193500 609.628 -16.8974 152.657 -28.3862 857.96 -206.573 164.571 -224.721 -1419.01 ENERGY: 1193500 6419.3014 12256.4530 4876.8828 248.5107 -113380.1622 1217.8330 1.2553 0.0000 35272.3526 -53087.5734 309.0344 -88359.9260 -52903.2050 309.4775 -12788.9589 -410.4885 454798.6612 17.4769 16.1938 SMD 1193600 -15.044 -8.79939 -6.34536 0 0 -73.8711 PRESSURE: 1193600 -11056.8 273.889 247.096 273.889 -11670 -168.737 259.855 -190.997 -13861.1 GPRESSURE: 1193600 1053.27 91.6622 162.085 234.673 643.93 27.9991 268.361 159.492 -1496.69 PRESSAVG: 1193600 632.467 79.8084 99.5791 79.8084 750.889 -168.608 110.177 -187.797 -1328.07 GPRESSAVG: 1193600 634.011 70.6947 93.8806 85.309 757.854 -163.93 106.351 -176.383 -1332.52 ENERGY: 1193600 6458.2654 12180.9321 4897.4762 245.4284 -113467.4837 1313.1734 1.6940 0.0000 35185.3155 -53185.1986 308.2719 -88370.5142 -53002.7724 309.1213 -12195.9461 66.8364 454589.9155 18.4281 19.7802 SMD 1193700 -14.4542 -8.35733 -5.96686 0 0 -205.706 PRESSURE: 1193700 -11478.8 -4.50926 70.7271 -4.50926 -11323.2 -342.792 85.5199 -368.26 -13411.4 GPRESSURE: 1193700 998.409 112.259 115.553 -97.528 786.886 -175.375 90.733 -80.673 -1095.31 PRESSAVG: 1193700 753.958 -24.889 92.4149 -24.889 673.949 -167.902 105.591 -190.635 -1422.22 GPRESSAVG: 1193700 748.976 -28.7231 98.4902 -25.7606 670.897 -165.301 107.964 -191.914 -1424.78 ENERGY: 1193700 6368.2292 12365.0360 4952.8447 260.2208 -113710.6683 1403.8171 2.2266 0.0000 35176.9937 -53181.3001 308.1989 -88358.2938 -52997.0259 308.9368 -12071.1193 229.9950 454201.8310 1.8955 -1.6363 SMD 1193800 -14.2721 -8.61008 -6.07669 0 0 -167.898 PRESSURE: 1193800 -12067.7 276.348 211.357 276.348 -11724.2 -67.2683 226.069 -85.3777 -14018.4 GPRESSURE: 1193800 293.084 258.516 126.262 194.889 348.91 98.9035 310.782 27.7165 -1745.66 PRESSAVG: 1193800 676.213 31.3574 -23.8138 31.3574 717.729 -55.5638 -10.6297 -76.6155 -1322.31 GPRESSAVG: 1193800 676.034 33.9177 -21.9567 36.1846 718.679 -68.1739 -2.90785 -84.7609 -1314.96 ENERGY: 1193800 6477.9488 12256.7447 5000.3958 225.9984 -113451.9066 1139.9939 1.4790 0.0000 35273.2337 -53076.1122 309.0421 -88349.3460 -52889.5790 309.7237 -12603.4251 -367.8874 454744.1876 23.8776 26.5847 SMD 1193900 -15.0244 -9.09966 -6.07279 0 0 -169.603 PRESSURE: 1193900 -11276.2 247.454 -296.835 247.454 -11747.8 -435.703 -283.859 -442.291 -13045.6 GPRESSURE: 1193900 782.971 158.097 -190.212 189.54 322.638 -136.753 -133.699 -237.142 -1179.69 PRESSAVG: 1193900 679.43 75.4679 -63.8517 75.4679 674.113 -131.117 -49.7358 -141.91 -1275.25 GPRESSAVG: 1193900 679.636 78.783 -68.3645 66.3158 681.24 -118.406 -60.6966 -136.481 -1279.73 ENERGY: 1193900 6379.5673 12262.5293 4912.2269 263.2834 -113453.1709 1117.9107 1.7455 0.0000 35437.3613 -53078.5465 310.4801 -88515.9078 -52885.4036 309.9682 -12023.1654 -24.6952 454492.4324 26.0971 27.0497 SMD 1194000 -15.1002 -9.03631 -6.26973 0 0 -101.532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1194000 -11113.3 -38.2557 -333.993 -38.2557 -11013.3 -266.467 -330.253 -269.712 -13525.7 GPRESSURE: 1194000 928.557 -78.1904 -276.102 -106.611 1259.59 -38.2256 -89.9833 -160.536 -1068 PRESSAVG: 1194000 750.495 49.8915 43.2983 49.8915 587.783 -112.209 51.2217 -118.44 -1321.31 GPRESSAVG: 1194000 756.326 46.0762 50.7516 48.3925 586.43 -117.397 46.5306 -117.182 -1321.04 TIMING: 1194000 CPU: 27258.7, 0.0228351/step Wall: 27258.7, 0.0228351/step, 30.4848 hours remaining, 176.277344 MB of memory 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 6421.0143 12243.7693 4980.1675 225.4050 -113719.1788 1415.4660 2.0409 0.0000 35264.4863 -53166.8295 308.9655 -88431.3158 -52986.7118 309.8089 -11884.1074 373.3845 454319.8424 5.6547 7.2371 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 -15.038 -9.20384 -6.47171 0 0 -31.7122 PRESSURE: 1194100 -11680.4 36.8262 160.094 36.8262 -11467.9 -431.527 161.722 -424.876 -13855 GPRESSURE: 1194100 475.524 -158.187 96.2016 -152.506 1041.27 -229.193 43.5972 -336.698 -1547.83 PRESSAVG: 1194100 764.836 35.4891 42.8632 35.4891 767.029 -191.719 44.7006 -188.447 -1458.07 GPRESSAVG: 1194100 762.465 40.436 34.967 34.1643 768.764 -187.908 50.826 -204.018 -1454.72 ENERGY: 1194100 6424.8973 12232.5531 4985.6543 251.1191 -113621.8167 1291.7425 2.5603 0.0000 35311.4102 -53121.8800 309.3766 -88433.2902 -52929.3496 309.5872 -12334.4222 -10.3439 454828.5670 24.5977 25.5043 SMD 1194200 -15.1902 -9.22438 -6.14612 0 0 -145.168 PRESSURE: 1194200 -11631.6 -46.0028 270.316 -46.0028 -11593.3 1.77695 283.086 -2.5285 -13416.3 GPRESSURE: 1194200 361.562 -164.036 247.856 -285.019 834.163 153.031 184.874 53.0425 -1356.07 PRESSAVG: 1194200 637.39 21.8982 70.2608 21.8982 760.404 -97.1457 77.7709 -96.3272 -1358.71 GPRESSAVG: 1194200 630.689 32.9861 75.3126 30.0453 750.539 -100.489 79.7317 -92.7752 -1353.96 ENERGY: 1194200 6348.4901 12204.1543 4981.1812 237.9055 -113077.6787 1049.8551 1.4995 0.0000 35052.0545 -53202.5385 307.1043 -88254.5930 -53016.0261 309.1345 -12213.7630 -53.4490 456017.7093 13.0281 9.0895 SMD 1194300 -15.2647 -8.82988 -5.88144 0 0 -237.466 PRESSURE: 1194300 -11536.9 147.967 -12.0847 147.967 -11840.1 -323.845 3.35488 -323.583 -13874.4 GPRESSURE: 1194300 901.735 42.9232 -40.0941 -48.1403 516.964 -156.971 60.2921 -429.342 -1434.77 PRESSAVG: 1194300 681.019 -19.3099 107.477 -19.3099 727.426 -52.6161 119.324 -56.3118 -1414.05 GPRESSAVG: 1194300 685.953 -31.8458 110.525 -10.4104 734.167 -54.7277 117.674 -50.8677 -1418.35 ENERGY: 1194300 6372.3380 12273.7880 4995.7967 235.6582 -113258.6549 1022.6928 2.0862 0.0000 35251.4497 -53104.8452 308.8513 -88356.2949 -52920.8156 307.8525 -12417.1530 -5.3579 455281.7448 -1.8676 0.5900 SMD 1194400 -15.4173 -8.71026 -6.23149 0 0 -116.208 PRESSURE: 1194400 -11302.8 -162.413 120.202 -162.413 -10978.8 -5.13313 124.847 -6.78887 -14174.3 GPRESSURE: 1194400 821.957 76.0112 175.335 1.96018 1193.2 6.67349 218.219 -144.973 -1615.63 PRESSAVG: 1194400 834.861 10.0564 111.163 10.0564 688.115 -212.059 121.195 -212.68 -1616.83 GPRESSAVG: 1194400 833.772 8.50068 112.598 1.20904 684.257 -213.186 135.365 -215.637 -1617.74 ENERGY: 1194400 6392.7588 12212.7770 5003.4511 257.5239 -113593.9901 1507.5677 0.7287 0.0000 35212.3404 -53006.8424 308.5086 -88219.1828 -52826.9356 309.3474 -12151.9657 133.1759 454958.4809 -31.2852 -33.2374 SMD 1194500 -15.3142 -8.45223 -6.91638 0 -0 121.375 PRESSURE: 1194500 -11150.8 -110.246 93.2058 -110.246 -11531.7 220.253 93.4758 213.987 -13813.5 GPRESSURE: 1194500 819.449 31.7324 112.196 -84.2361 738.192 46.1483 67.47 147.012 -1285.99 PRESSAVG: 1194500 789.866 -123.468 117.211 -123.468 721.449 -15.3015 121.511 -17.2145 -1466.06 GPRESSAVG: 1194500 786.157 -116.548 103.856 -132.701 715.971 -18.9168 107.356 -7.15651 -1465.82 ENERGY: 1194500 6361.5017 12262.5782 4997.3444 250.0391 -113325.8850 1104.5411 0.3634 0.0000 35373.9731 -52975.5441 309.9248 -88349.5172 -52786.3974 310.1275 -12165.3315 90.5498 454979.4685 15.0866 12.1037 SMD 1194600 -14.9367 -8.15693 -6.50007 0 0 -23.5985 PRESSURE: 1194600 -11171.6 -166.252 150.192 -166.252 -11488.7 -481.497 147.4 -491.542 -13898.1 GPRESSURE: 1194600 872.098 154.707 293.672 -171.889 969.587 -326.201 455.903 -255.383 -1269.67 PRESSAVG: 1194600 789.223 18.4768 -34.8389 18.4768 622.607 -79.4778 -36.0467 -87.9167 -1477.47 GPRESSAVG: 1194600 796.593 4.61772 -30.64 32.0301 626.181 -74.0067 -19.0323 -80.3662 -1475.51 ENERGY: 1194600 6398.8919 12378.9300 4984.4953 249.3143 -113577.8788 1334.7223 0.4653 0.0000 35224.8161 -53006.2437 308.6179 -88231.0598 -52820.5455 309.9813 -12186.1512 190.6709 453756.5828 -21.8811 -17.5794 SMD 1194700 -14.8663 -8.15751 -6.11657 0 0 -157.171 PRESSURE: 1194700 -11661.7 -125.195 5.0272 -125.195 -11683.9 -171.69 6.05285 -174.612 -14073.9 GPRESSURE: 1194700 498.447 155.168 -27.8658 5.88264 550.323 -150.029 -10.2172 -72.9389 -1996.33 PRESSAVG: 1194700 810.128 -80.7506 -49.4137 -80.7506 680.405 -189.9 -51.6467 -198.008 -1546.04 GPRESSAVG: 1194700 804.975 -70.9184 -49.5416 -79.409 694.475 -185.382 -69.7569 -212.122 -1551.2 ENERGY: 1194700 6619.2206 12371.2774 4974.1460 263.4679 -113377.0431 1197.7308 0.4236 0.0000 35054.5663 -52896.2106 307.1263 -87950.7768 -52719.4913 309.6679 -12473.1890 -315.8529 454369.0866 -18.5021 -17.2488 SMD 1194800 -14.5964 -8.44548 -6.30862 0 0 -90.8019 PRESSURE: 1194800 -11123.3 97.1081 66.5149 97.1081 -11492.1 124.466 69.9675 120.739 -14246.4 GPRESSURE: 1194800 1137.48 160.737 -28.6414 14.3209 702.475 188.413 -10.2875 194.538 -1995.31 PRESSAVG: 1194800 809.315 -24.8723 -17.9225 -24.8723 727.898 -118.5 -15.4629 -121.343 -1546.39 GPRESSAVG: 1194800 814.51 -22.9343 -20.0903 -42.6923 715.397 -123.809 -5.98531 -110.265 -1549.8 ENERGY: 1194800 6403.7938 12176.0219 4948.0199 274.6222 -113232.7601 1057.2175 0.4798 0.0000 35374.4469 -52998.1582 309.9289 -88372.6051 -52816.6881 309.3328 -12287.2621 -51.7845 455353.2149 -3.0576 -6.6308 SMD 1194900 -14.6165 -8.40396 -6.36558 0 0 -71.3629 PRESSURE: 1194900 -11152 -592.205 -162.744 -592.205 -11164.7 269.681 -160.16 260.286 -13379.7 GPRESSURE: 1194900 1071.33 -335.78 -91.8921 -371.376 1076.3 148.024 -131.087 92.9648 -1060.21 PRESSAVG: 1194900 891.53 -67.7481 -10.4706 -67.7481 643.178 -104.93 -6.11591 -112.597 -1558.22 GPRESSAVG: 1194900 883.101 -73.8702 -7.63056 -54.6497 636.669 -106.499 2.88528 -121.012 -1545.48 ENERGY: 1194900 6391.5051 12333.8085 4983.7844 263.8044 -113975.6740 1586.1820 0.6726 0.0000 35333.2252 -53082.6917 309.5677 -88415.9170 -52893.5842 310.2500 -11898.8066 362.4755 453880.0237 -7.8376 -8.5697 SMD 1195000 -14.5379 -8.0431 -6.56689 0 0 -1.77349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1195000 -11727.5 -370.317 -22.9625 -370.317 -11572 159.493 -18.693 145.467 -13971 GPRESSURE: 1195000 527.757 -28.0801 -15.799 -140.762 530.589 64.5609 -94.0009 234.127 -1723.12 PRESSAVG: 1195000 796.217 -50.5888 96.8861 -50.5888 657.73 -17.603 102.465 -33.5779 -1466.19 GPRESSAVG: 1195000 803.693 -49.666 94.6673 -50.4976 662.878 -13.8589 88.9472 -41.3827 -1482.19 TIMING: 1195000 CPU: 27281.4, 0.0227272/step Wall: 27281.4, 0.0227272/step, 30.3345 hours remaining, 176.277344 MB of memory 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 6459.9298 12341.9426 4980.8198 239.5417 -113435.8073 1143.5061 0.9152 0.0000 35200.4823 -53068.6698 308.4047 -88269.1521 -52882.9142 309.8114 -12423.5137 -221.5915 455348.4123 -4.0826 -5.2073 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 -14.1774 -8.05991 -6.62661 0 -0 18.6229 PRESSURE: 1195100 -11728.9 -432.314 163.458 -432.314 -10988.8 -206.314 162.854 -218.653 -13790.5 GPRESSURE: 1195100 654.737 -276.987 86.1976 -253.387 982.703 -60.1075 84.4828 -207.88 -1484.58 PRESSAVG: 1195100 707.629 -32.0648 76.7287 -32.0648 733.538 72.3399 78.4691 60.0471 -1521.97 GPRESSAVG: 1195100 708.863 -27.4989 82.6424 -35.6436 736.711 75.6807 79.4061 60.3521 -1508.69 ENERGY: 1195100 6489.1806 12328.8795 4970.2388 233.4025 -113664.2292 1400.8049 1.1913 0.0000 35187.2963 -53053.2353 308.2892 -88240.5316 -52869.7204 309.2129 -12169.3926 50.9521 454076.8588 -26.9346 -21.0404 SMD 1195200 -14.1472 -8.38011 -6.18172 0 0 -136.277 PRESSURE: 1195200 -11818 42.8437 483.605 42.8437 -11825.5 -117.592 477.242 -128.515 -13490.3 GPRESSURE: 1195200 550.197 -22.0372 306.404 -86.1703 284.607 -43.4367 337.692 -119.436 -1443.91 PRESSAVG: 1195200 629.802 -85.5913 138.35 -85.5913 811.457 -23.9813 131.629 -32.1448 -1308.42 GPRESSAVG: 1195200 632.872 -93.2769 130.613 -90.4319 812.752 -34.3829 131.617 -23.148 -1315.27 ENERGY: 1195200 6446.4961 12362.1572 5028.2944 244.6823 -113510.5858 1196.8543 1.7102 0.0000 35138.6375 -53091.7537 307.8629 -88230.3912 -52908.7500 309.7987 -12377.9311 -203.0340 453886.4174 44.2804 43.4501 SMD 1195300 -14.6697 -8.63401 -6.38166 0 0 -67.1665 PRESSURE: 1195300 -11117.5 -17.345 102.989 -17.345 -11557.2 202.615 105.359 183.815 -13661.9 GPRESSURE: 1195300 845.18 -128.903 77.8651 -174.6 624.903 81.7545 -120.247 -118.156 -1447.17 PRESSAVG: 1195300 703.167 -20.2286 -39.5307 -20.2286 763.888 39.7673 -42.5016 23.4525 -1473.37 GPRESSAVG: 1195300 692.867 -23.1123 -38.6123 -4.81841 762.967 46.6784 -39.7938 15.1921 -1469.04 ENERGY: 1195300 6406.6500 12267.0820 4968.0376 263.4320 -113271.0873 1211.8797 1.7458 0.0000 35113.3396 -53038.9205 307.6412 -88152.2601 -52858.1539 309.7675 -12112.2090 7.6360 455007.1080 -2.1061 -4.4003 SMD 1195400 -15.032 -8.16006 -6.61618 0 -0 13.9587 PRESSURE: 1195400 -11576.4 10.7073 53.6724 10.7073 -11826 -410.937 58.1412 -442.11 -13153.9 GPRESSURE: 1195400 723.903 -100.977 106.077 36.7977 542.479 -279.485 89.2606 -305.363 -1082.78 PRESSAVG: 1195400 656.353 172.31 95.0637 172.31 650.897 -80.9263 99.9555 -107.239 -1298.09 GPRESSAVG: 1195400 653.702 176.571 90.2616 161.518 657.917 -87.0767 103.073 -103.986 -1295.1 ENERGY: 1195400 6328.3976 12279.8402 4985.5533 248.7862 -113407.4695 1125.2037 3.0304 0.0000 35383.6991 -53052.9589 310.0100 -88436.6580 -52864.6355 309.8578 -12185.4551 61.2008 454480.6580 3.0517 5.5057 SMD 1195500 -15.0314 -8.81096 -7.47161 0 -0 310.783 PRESSURE: 1195500 -11584.5 107.824 -186.12 107.824 -11470.9 -40.6921 -179.646 -68.9749 -13540.8 GPRESSURE: 1195500 764.452 46.1809 -14.143 -93.8961 708.286 -31.1516 -235.451 -165.476 -1283.73 PRESSAVG: 1195500 672.332 25.8075 -27.5163 25.8075 763.303 -114.19 -24.1068 -145.353 -1385.03 GPRESSAVG: 1195500 677.122 27.9551 -13.947 18.9707 748.739 -100.847 -37.2643 -139.704 -1381.71 ENERGY: 1195500 6320.7519 12276.6758 4994.2421 256.4395 -113437.1731 1174.1100 3.5289 0.0000 35455.7585 -52955.6664 310.6413 -88411.4250 -52770.0282 309.5500 -12198.7568 63.0012 454655.8344 16.8691 14.7170 SMD 1195600 -14.8638 -8.87254 -6.86994 0 -0 101.42 PRESSURE: 1195600 -11492 11.713 262.935 11.713 -11197.2 117.315 271.857 98.7574 -14016.6 GPRESSURE: 1195600 672.056 44.9139 258.777 -126.692 829.542 -47.2881 165.456 -20.6868 -1471.65 PRESSAVG: 1195600 759.761 26.0537 61.0392 26.0537 744.578 -59.1137 68.3 -82.648 -1536.46 GPRESSAVG: 1195600 753.785 29.1008 62.931 42.5931 743.514 -64.9615 78.5065 -83.8286 -1540.77 ENERGY: 1195600 6389.9647 12333.3000 5018.1271 250.8377 -113407.0948 1233.6739 2.1440 0.0000 35192.8189 -52986.2285 308.3376 -88179.0473 -52800.8647 309.5035 -12235.2781 9.9840 454998.8431 -10.7055 -14.4911 SMD 1195700 -14.3472 -8.33857 -6.18074 0 0 -138.355 PRESSURE: 1195700 -11884.2 -61.6809 -86.6857 -61.6809 -11401.9 -121.218 -82.0097 -145.963 -13748.5 GPRESSURE: 1195700 208.126 -24.8753 -14.1609 28.3205 701.829 -159.098 -129.256 -164.893 -1125.94 PRESSAVG: 1195700 828.233 22.1256 39.8683 22.1256 804.314 -47.4999 45.7085 -68.8011 -1502.98 GPRESSAVG: 1195700 830.069 25.865 42.3698 12.7819 808.809 -46.0266 40.404 -83.7134 -1498.93 ENERGY: 1195700 6377.3449 12291.2258 4971.4330 252.5678 -113213.1086 1152.5890 3.2137 0.0000 35270.0744 -52894.6600 309.0145 -88164.7343 -52709.4409 310.4093 -12344.8887 -71.9953 456544.0022 43.1879 46.6484 SMD 1195800 -14.2594 -8.42484 -6.09054 0 0 -170.036 PRESSURE: 1195800 -11409.4 93.5655 418.754 93.5655 -11141.2 -270.733 427.62 -291.408 -13834.9 GPRESSURE: 1195800 853.627 136.443 318.175 262.262 1028.39 -270.109 287.101 -229.68 -1223.84 PRESSAVG: 1195800 588.894 -60.9291 88.0692 -60.9291 784.699 -161.7 96.2821 -181.759 -1424.64 GPRESSAVG: 1195800 595.852 -72.0505 78.8861 -58.4194 787.733 -157.262 85.7797 -176.958 -1432.64 ENERGY: 1195800 6432.1524 12210.2834 4997.5502 255.7897 -113484.5908 1532.0998 2.9670 0.0000 35248.3480 -52805.4003 308.8241 -88053.7483 -52626.9036 309.6630 -12128.5480 219.3916 454632.5757 -17.0156 -16.3506 SMD 1195900 -14.5919 -8.2279 -6.50793 0 0 -25.3843 PRESSURE: 1195900 -12060.2 -120.498 299.303 -120.498 -11892.9 -152.482 298.833 -176.727 -14139.4 GPRESSURE: 1195900 162.745 162.196 244.793 170.871 328.742 -138.389 115.879 -103.188 -1812.34 PRESSAVG: 1195900 627.831 -3.13888 245.925 -3.13888 804.116 -0.0247363 247.146 -24.741 -1410.71 GPRESSAVG: 1195900 628.715 7.51634 240.415 2.11691 805.305 -10.5974 256.708 -16.5539 -1415.3 ENERGY: 1195900 6493.6855 12421.3305 5001.6305 264.6884 -113111.5082 925.7363 2.8043 0.0000 35188.0194 -52813.6132 308.2955 -88001.6326 -52629.1815 310.8327 -12697.5080 -440.2846 455699.4361 7.0797 6.2407 SMD 1196000 -14.7737 -8.25831 -6.84695 0 -0 92.0412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1196000 -11700.6 -122.094 305.122 -122.094 -11206.6 186.421 301.112 158.046 -13598.4 GPRESSURE: 1196000 517.319 -97.2229 326.29 -185.449 899.671 71.1633 179.167 40.2256 -1290.09 PRESSAVG: 1196000 645.841 -28.7744 77.8013 -28.7744 869.967 -111.89 73.5096 -139.479 -1416.66 GPRESSAVG: 1196000 637.123 -39.2132 89.8174 -31.036 866.573 -106.008 66.7849 -143.988 -1418.98 TIMING: 1196000 CPU: 27304.2, 0.0227801/step Wall: 27304.2, 0.0227801/step, 30.3988 hours remaining, 176.277344 MB of memory 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 6481.0872 12314.7778 5000.2795 252.2764 -113278.6636 1077.8827 3.0158 0.0000 35237.7847 -52911.5594 308.7316 -88149.3442 -52718.5315 309.7370 -12168.5160 42.2999 455286.3427 33.0505 28.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1196000 WRITING COORDINATES TO DCD FILE AT STEP 1196000 WRITING COORDINATES TO RESTART FILE AT STEP 1196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1196000 FINISHED WRITING RESTART VELOCITIES SMD 1196100 -14.7177 -8.27373 -6.9261 0 -0 119.19 PRESSURE: 1196100 -11535.8 -239.661 199.711 -239.661 -11478.8 -137.42 197.269 -163.879 -13096.4 GPRESSURE: 1196100 770.609 -134.182 265.641 31.0139 707.819 -119.16 276.628 -148.548 -1208.24 PRESSAVG: 1196100 590.602 28.2533 150.182 28.2533 786.362 50.7804 149.243 23.768 -1470.59 GPRESSAVG: 1196100 590.501 23.1976 141.748 16.279 788.306 45.0527 158.032 26.8003 -1466.42 ENERGY: 1196100 6374.7287 12340.1678 4974.6015 245.5256 -113425.0510 1105.9019 2.2793 0.0000 35508.5586 -52873.2875 311.1039 -88381.8461 -52685.3290 310.0205 -12036.9923 90.0617 455190.3681 -31.2083 -29.2042 SMD 1196200 -15.2515 -8.31196 -6.37567 0 0 -72.3718 PRESSURE: 1196200 -11208.7 -337.124 327.854 -337.124 -11597.9 43.5647 322.492 26.2788 -13573.3 GPRESSURE: 1196200 1077.8 -11.3278 225.76 -73.8382 616.908 -27.853 167.287 25.7281 -1560.27 PRESSAVG: 1196200 724.605 -100.834 126.383 -100.834 599.624 -11.2334 124.612 -32.941 -1372.89 GPRESSAVG: 1196200 728.854 -93.3024 132.141 -95.7232 598.24 -8.45322 132.445 -24.3051 -1373.88 ENERGY: 1196200 6409.1003 12205.4227 4937.5510 219.3700 -113371.5708 1271.4161 1.9936 0.0000 35378.3199 -52948.3971 309.9628 -88326.7170 -52760.6399 310.6742 -12126.6130 44.8128 455280.7972 -16.2194 -15.5954 LDB: ============= START OF LOAD BALANCING ============== 27317.4 LDB: ============== END OF LOAD BALANCING =============== 27317.4 SMD 1196300 -15.0435 -8.42499 -6.23414 0 0 -121.886 PRESSURE: 1196300 -11443.1 -186.834 278.774 -186.834 -11265.1 -149.158 279.112 -165.106 -13449.3 GPRESSURE: 1196300 596.248 -132.831 345.081 -22.8583 819.444 -162.574 363.378 140.31 -1332.94 PRESSAVG: 1196300 690.472 -77.2928 117.042 -77.2928 761.383 83.2398 115.716 62.9691 -1349.91 GPRESSAVG: 1196300 692.43 -73.8866 117.629 -66.4605 754.313 80.0019 101.593 55.2245 -1349.31 ENERGY: 1196300 6505.8018 12295.7211 4989.3168 255.5456 -113254.6525 1070.9146 1.9092 0.0000 35203.0728 -52932.3708 308.4274 -88135.4436 -52750.3730 309.1393 -12052.5217 27.5825 454861.0851 33.9802 32.4787 LDB: ============= START OF LOAD BALANCING ============== 27319.7 LDB: TIME 27319.7 LOAD: AVG 1.57612 MAX 1.62842 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29613 LDB: TIME 27319.7 LOAD: AVG 1.57612 MAX 1.62842 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29613 LDB: ============== END OF LOAD BALANCING =============== 27319.7 SMD 1196400 -15.0242 -8.85353 -6.80205 0 -0 75.055 PRESSURE: 1196400 -11495.5 -419.825 -4.21168 -419.825 -11104.6 -41.3273 -10.7118 -55.2167 -13262.5 GPRESSURE: 1196400 765.957 -166.218 50.9401 -171.239 1169.47 148.715 149.797 62.3414 -932.703 PRESSAVG: 1196400 712.534 -39.8863 55.8258 -39.8863 764.021 -39.1318 53.1049 -55.8931 -1396.58 GPRESSAVG: 1196400 706.309 -43.716 56.0093 -52.6977 773.812 -39.5392 50.3172 -46.0488 -1389.76 ENERGY: 1196400 6403.6241 12270.9550 4987.6236 240.0161 -113669.4085 1431.3111 1.7127 0.0000 35391.8227 -52942.3431 310.0811 -88334.1658 -52754.0257 309.7760 -11954.1877 334.2405 453908.6623 26.6587 30.1195 SMD 1196500 -14.9529 -8.75797 -6.9732 0 -0 134.165 PRESSURE: 1196500 -11466.5 -105.304 -84.9939 -105.304 -11692.5 -15.1036 -92.0099 -36.5047 -13549.9 GPRESSURE: 1196500 682.437 -17.2696 15.2269 -135.557 415.366 260.438 282.001 168.089 -1531.8 PRESSAVG: 1196500 626.719 -45.0211 32.151 -45.0211 704.317 -2.1596 25.2116 -20.4337 -1378.96 GPRESSAVG: 1196500 635.077 -40.8988 32.1346 -44.5991 699.105 0.656128 38.4995 -26.4323 -1387.85 ENERGY: 1196500 6410.5309 12215.2995 4982.0264 252.6654 -113010.4670 828.9515 2.2630 0.0000 35286.2858 -53032.4445 309.1565 -88318.7303 -52844.1177 309.7782 -12236.3042 -144.6667 454571.7385 -15.9741 -17.8877 SMD 1196600 -14.4262 -8.55328 -6.65851 0 -0 24.4954 PRESSURE: 1196600 -11060.5 -63.3392 92.719 -63.3392 -10899.4 -62.8949 90.062 -90.7995 -13331.4 GPRESSURE: 1196600 908.38 -19.138 161.526 -3.77488 1001.67 103.857 201.762 -87.9091 -1222.51 PRESSAVG: 1196600 543.542 -22.7483 105.94 -22.7483 747.722 -27.5567 104.787 -53.7688 -1341.66 GPRESSAVG: 1196600 534.841 -31.7454 108.263 -26.4103 759.515 -28.6162 102.562 -55.9682 -1337.08 ENERGY: 1196600 6444.0795 12328.1298 4948.5073 229.9944 -113486.7003 1173.7686 2.6991 0.0000 35238.9907 -53120.5309 308.7421 -88359.5216 -52929.0629 310.0081 -11763.7457 229.1789 453308.6221 -16.8003 -14.2395 SMD 1196700 -14.0349 -8.6009 -6.52004 0 0 -23.957 PRESSURE: 1196700 -12180.2 56.6605 322.436 56.6605 -11351.4 -112.594 314.82 -137.156 -13261 GPRESSURE: 1196700 310.228 73.1588 314.88 70.7357 468.009 -96.8226 191.499 -49.6798 -1188.17 PRESSAVG: 1196700 578.655 6.73521 38.2893 6.73521 814.792 -36.8288 33.2939 -63.726 -1413.1 GPRESSAVG: 1196700 589.006 7.46545 39.1077 8.09606 805.075 -31.0185 25.954 -73.3699 -1413.4 ENERGY: 1196700 6325.3244 12321.0579 4973.4364 252.6709 -113546.6712 1226.1450 3.2894 0.0000 35238.7649 -53205.9824 308.7401 -88444.7473 -53017.5671 308.5937 -12264.1790 -136.6429 452976.6924 -6.5500 -6.4397 SMD 1196800 -14.2081 -8.55081 -6.87464 0 -0 98.8833 PRESSURE: 1196800 -11772.2 -152.066 48.7035 -152.066 -11665.9 36.863 38.1104 23.362 -13140.6 GPRESSURE: 1196800 523.912 -234.71 -6.58044 -75.8757 371.701 -88.9428 198.925 -30.0395 -953.794 PRESSAVG: 1196800 591.665 -78.6678 -19.9003 -78.6678 645.083 -65.7957 -30.8696 -86.0908 -1197.59 GPRESSAVG: 1196800 593.951 -77.145 -27.0503 -68.5691 651.346 -64.4681 -35.5371 -69.6724 -1200.32 ENERGY: 1196800 6376.3919 12278.8267 4976.2480 226.6230 -113219.6001 1016.9951 2.5558 0.0000 35145.0114 -53196.9483 307.9187 -88341.9597 -53003.9128 308.8493 -12192.9044 -19.3936 454570.2189 13.0513 14.9938 SMD 1196900 -14.4395 -8.46332 -6.7981 0 -0 71.9441 PRESSURE: 1196900 -10875.6 -1.55616 -149.312 -1.55616 -11333.2 -114.321 -166.442 -117.62 -13263.7 GPRESSURE: 1196900 1178.56 84.3316 125.991 105.734 1074.06 -143.12 22.7499 -113.618 -1091.22 PRESSAVG: 1196900 604.811 15.1158 60.6373 15.1158 577.2 -63.7221 49.3014 -69.3393 -1148.85 GPRESSAVG: 1196900 599.562 23.4821 60.6725 8.03353 578.553 -71.4148 66.5115 -71.3436 -1146.07 ENERGY: 1196900 6328.9197 12269.3816 4927.9788 243.0601 -113414.4221 1266.4761 3.7991 0.0000 35200.5322 -53174.2745 308.4052 -88374.8066 -52987.3167 308.1912 -11824.1548 387.1356 454095.3482 11.0520 10.6806 SMD 1197000 -14.3067 -8.54418 -6.52013 0 0 -24.9655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1197000 -12096.8 316.129 321.909 316.129 -12661.6 -122.036 311.103 -116.897 -13723.9 GPRESSURE: 1197000 459.663 237.193 314.332 147.737 326.41 -89.701 327.584 157.422 -1504.07 PRESSAVG: 1197000 588.742 -20.0304 111.675 -20.0304 582.733 -112.694 96.646 -111.146 -1202.96 GPRESSAVG: 1197000 591.192 -15.837 107.501 -20.7094 578.716 -107.33 95.5373 -122.682 -1203.52 TIMING: 1197000 CPU: 27327, 0.0227802/step Wall: 27327, 0.0227802/step, 30.3926 hours remaining, 176.277344 MB of memory 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 6347.7741 12269.1002 4962.8370 247.0481 -113367.2276 1172.5688 2.8704 0.0000 35193.2839 -53171.7450 308.3417 -88365.0289 -52982.1796 308.3968 -12827.4211 -239.3316 455019.7245 -10.4962 -11.2027 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 -14.3149 -8.56093 -6.35142 0 0 -83.924 PRESSURE: 1197100 -11518.4 -23.0358 54.454 -23.0358 -12152.9 -316.748 48.1819 -322.882 -12992.5 GPRESSURE: 1197100 847.426 -3.65916 -35.3093 84.202 552.024 -328.696 140.038 -168.007 -803.466 PRESSAVG: 1197100 634.434 -59.7982 108.69 -59.7982 572.635 -133.198 102.628 -135.644 -1166.71 GPRESSAVG: 1197100 628.053 -62.1107 113.234 -61.922 578.487 -132.953 93.0136 -129.943 -1162.54 ENERGY: 1197100 6400.0970 12278.3389 4976.7809 240.8985 -113495.8889 1228.3853 2.1718 0.0000 35300.6383 -53068.5782 309.2822 -88369.2164 -52887.4929 309.3937 -12221.2610 198.6611 454602.8450 13.4523 14.6673 SMD 1197200 -14.7862 -8.71423 -7.01312 0 -0 145.599 PRESSURE: 1197200 -11375.7 -74.6339 150.621 -74.6339 -11556 -182.918 139.793 -200.2 -13633.3 GPRESSURE: 1197200 711.906 -93.9623 128.882 -8.08292 699.204 66.5391 102.953 -160.166 -1491.28 PRESSAVG: 1197200 736.654 17.7071 80.7751 17.7071 547.128 -97.6641 69.6205 -111.746 -1284.49 GPRESSAVG: 1197200 742.344 9.11494 82.6574 29.6193 536.811 -96.1432 77.4795 -106.627 -1293.23 ENERGY: 1197200 6393.9872 12138.7114 4984.1311 243.9634 -113458.5206 1384.2214 2.0863 0.0000 35281.4926 -53029.9273 309.1145 -88311.4200 -52849.7124 308.9942 -12188.3531 -26.7245 455779.1569 -0.2352 -4.6905 SMD 1197300 -14.6594 -8.71152 -7.02913 0 -0 150.815 PRESSURE: 1197300 -11517.7 120.285 441.863 120.285 -11749.9 -158.497 443.644 -183.655 -13696.5 GPRESSURE: 1197300 609.265 -62.6858 362.897 195.762 407.776 -34.8029 419.532 -108.512 -1859.64 PRESSAVG: 1197300 688.937 21.1604 184.602 21.1604 674.275 -114.142 180.502 -134.164 -1406.62 GPRESSAVG: 1197300 684.751 16.5611 179.98 20.0634 671.905 -114.792 172.005 -141.482 -1408.1 ENERGY: 1197300 6499.4741 12227.6609 4993.0799 244.3785 -113266.5820 1164.9778 2.7916 0.0000 35148.4292 -52985.7901 307.9487 -88134.2193 -52800.5608 309.1515 -12321.3722 -280.8654 457446.0411 -14.4706 -17.1474 SMD 1197400 -14.3852 -8.50494 -6.26502 0 0 -114.982 PRESSURE: 1197400 -12014.6 138.859 236.478 138.859 -11918 -284.58 243.357 -305.509 -13616.8 GPRESSURE: 1197400 233.204 109.168 153.852 -31.5191 214.211 -207.275 19.4777 15.4043 -1914.55 PRESSAVG: 1197400 837.164 -20.5245 140.414 -20.5245 540.736 -151.89 145.575 -172.342 -1355.6 GPRESSAVG: 1197400 833.042 -17.7719 136.371 -26.2083 556.217 -152.717 153.984 -170.511 -1354.19 ENERGY: 1197400 6471.6675 12354.4057 4986.8371 248.1673 -113407.3230 965.2786 2.0108 0.0000 35363.8594 -53015.0967 309.8361 -88378.9561 -52827.6291 310.1170 -12516.4618 -489.0458 457849.6928 7.4325 11.6882 SMD 1197500 -14.6795 -8.57089 -6.36842 0 0 -79.407 PRESSURE: 1197500 -11460.5 396.928 175.519 396.928 -11571.3 55.8684 178.162 29.3299 -13105.9 GPRESSURE: 1197500 925.838 82.3229 30.3045 282.528 861.213 -97.0062 67.8311 75.4512 -929.1 PRESSAVG: 1197500 654.124 84.6461 198.863 84.6461 707.407 -184.848 203.401 -209.209 -1393.25 GPRESSAVG: 1197500 656.984 90.7964 205.469 83.4553 700.002 -193 195.747 -202.449 -1392.51 ENERGY: 1197500 6385.9639 12285.4170 4958.1183 260.0644 -113511.8104 1334.2536 2.7746 0.0000 35235.2182 -53050.0005 308.7091 -88285.2187 -52867.1327 309.9330 -12045.9006 285.9839 456200.2281 -10.5745 -11.8407 SMD 1197600 -15.2385 -8.38048 -6.66084 0 -0 21.8304 PRESSURE: 1197600 -10945.9 67.9716 62.4745 67.9716 -11869.1 -185.955 75.7265 -211.061 -13656.8 GPRESSURE: 1197600 1238.16 -81.1359 118.876 -125.903 644.958 -129.285 175.478 -174.871 -1406.97 PRESSAVG: 1197600 846.009 68.2622 119.735 68.2622 650.708 -28.1778 129.184 -56.6437 -1448.33 GPRESSAVG: 1197600 843.579 66.3414 117.477 73.6082 642.074 -19.2307 139.915 -63.221 -1446.05 ENERGY: 1197600 6317.9672 12422.6205 4944.7147 242.4888 -113448.2558 1215.4194 3.1907 0.0000 35185.1189 -53116.7356 308.2701 -88301.8544 -52927.3396 309.3747 -12157.3053 158.7146 456682.7334 16.1288 13.2020 SMD 1197700 -15.1416 -8.89019 -6.99771 0 -0 138.511 PRESSURE: 1197700 -11670.6 173.593 528.211 173.593 -12473.4 -216.498 535.936 -241.21 -14196.5 GPRESSURE: 1197700 46.8282 70.3648 554.572 99.1876 59.1841 -146.104 386.06 -183.466 -1899.18 PRESSAVG: 1197700 868.767 134.031 335.939 134.031 509.13 -29.0408 347.547 -49.3965 -1409.44 GPRESSAVG: 1197700 866.921 129.545 340.998 136.808 514.044 -35.3154 337.959 -57.8772 -1398.19 ENERGY: 1197700 6470.7085 12277.2444 4956.0681 245.1455 -113484.5120 1105.8737 3.2641 0.0000 35208.9002 -53217.3075 308.4785 -88426.2078 -53030.2143 309.4056 -12780.1805 -597.7212 456581.1700 -10.5131 -5.7422 SMD 1197800 -14.6471 -8.94703 -7.13446 0 -0 185.668 PRESSURE: 1197800 -10341.7 231.383 395.512 231.383 -11624.8 -286.024 401.723 -314.093 -13353.2 GPRESSURE: 1197800 1013.17 48.5953 415.687 185.119 707.27 -75.6937 290.95 41.569 -1136.85 PRESSAVG: 1197800 773.411 56.5648 242.849 56.5648 573.587 -82.3089 248.933 -109.476 -1406.95 GPRESSAVG: 1197800 775.925 61.9407 239.229 47.1877 575.768 -76.3677 248.942 -91.0124 -1415.09 ENERGY: 1197800 6428.7146 12243.8940 4983.7941 247.2498 -113328.7454 1175.4050 3.8877 0.0000 35027.6675 -53218.1327 306.8906 -88245.8002 -53035.2593 308.1956 -11773.2355 194.5274 456122.3115 -19.9848 -21.1336 SMD 1197900 -14.2467 -8.79975 -6.94911 0 -0 120.931 PRESSURE: 1197900 -11328.8 209.66 339.2 209.66 -12250.4 -256.33 343.034 -289.429 -13873.1 GPRESSURE: 1197900 477.286 255.805 105.795 222.537 -36.5297 -139.801 316.498 -189.355 -1675.55 PRESSAVG: 1197900 891.285 32.8867 209.711 32.8867 399.375 -104.704 211.457 -136.989 -1338.94 GPRESSAVG: 1197900 889.194 31.6142 216.806 33.7827 398.716 -111.975 214.485 -139.021 -1339.49 ENERGY: 1197900 6431.2712 12195.6069 4963.0651 255.5431 -113039.2711 946.6128 4.0337 0.0000 35053.8796 -53189.2586 307.1203 -88243.1383 -53007.9641 307.5634 -12484.1180 -411.5981 456238.6141 -16.0928 -17.1923 SMD 1198000 -14.7271 -8.63038 -6.67466 0 -0 25.2432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1198000 -11216.9 -72.2375 164.257 -72.2375 -11925.8 122.589 162.358 97.7739 -13457.9 GPRESSURE: 1198000 608.412 -31.545 113.617 207.123 368.1 158.296 -95.1366 136.442 -1412.18 PRESSAVG: 1198000 802.487 56.5675 243.99 56.5675 470.62 -78.0187 245.735 -107.173 -1400.84 GPRESSAVG: 1198000 814.524 53.8874 248.743 62.8545 471.632 -76.1323 237.129 -114.189 -1400.67 TIMING: 1198000 CPU: 27349.7, 0.0227596/step Wall: 27349.7, 0.0227596/step, 30.3587 hours remaining, 176.277344 MB of memory 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 6343.7657 12255.8805 5048.5801 256.4402 -113238.7683 1136.9094 3.1204 0.0000 34946.7084 -53247.3636 306.1813 -88194.0720 -53065.0478 307.7418 -12200.2056 -145.2218 455931.2379 -42.5789 -38.1700 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 -14.7269 -8.24272 -6.65561 0 -0 18.2764 PRESSURE: 1198100 -11158.7 -21.7089 351.696 -21.7089 -11967.8 447.577 353.283 422.297 -13694.4 GPRESSURE: 1198100 634.669 93.5172 102.714 74.488 487.557 388.999 252.667 252.081 -1596.26 PRESSAVG: 1198100 823.908 -17.8893 172.248 -17.8893 512.226 23.1506 171.381 -0.34676 -1244.64 GPRESSAVG: 1198100 812.627 -7.21108 169.575 -16.3695 511.095 24.5528 190.757 0.590101 -1244.16 ENERGY: 1198100 6369.4625 12197.1008 5023.9381 253.0656 -113362.2619 1143.5092 5.0137 0.0000 35159.8972 -53210.2747 308.0492 -88370.1719 -53025.9856 308.1882 -12273.6332 -158.0128 455433.3152 30.4976 26.5194 SMD 1198200 -14.879 -8.34762 -6.77095 0 -0 57.997 PRESSURE: 1198200 -11608.9 -217.242 234.883 -217.242 -12292 256.321 238.986 230.434 -13823.5 GPRESSURE: 1198200 608.945 -165.989 219.402 15.8542 180.124 34.0449 229.258 208.378 -1358.28 PRESSAVG: 1198200 669.503 -95.458 305.779 -95.458 527.91 37.0288 307.958 12.8151 -1167.02 GPRESSAVG: 1198200 671.654 -103.755 295.125 -93.9472 522.538 41.708 292.494 6.92287 -1161.14 ENERGY: 1198200 6347.9632 12179.7319 5029.3788 276.8486 -113120.7277 883.2220 5.3925 0.0000 35195.8476 -53202.3431 308.3641 -88398.1907 -53013.2582 308.3785 -12574.8321 -189.7381 456615.7867 10.1294 11.0174 SMD 1198300 -14.8952 -8.1082 -6.66459 0 -0 20.7003 PRESSURE: 1198300 -11093.6 -383.636 396.466 -383.636 -11315.1 116.837 398.355 86.7334 -13306.9 GPRESSURE: 1198300 1148.24 -225.798 418.107 -299.775 1151.14 -159.219 247.747 -90.7147 -746.193 PRESSAVG: 1198300 776.4 -71.5981 207.254 -71.5981 536.46 37.5209 210.036 5.45931 -1282.29 GPRESSAVG: 1198300 778.276 -78.0599 209.07 -80.236 541.27 25.5512 218.687 6.05849 -1289.73 ENERGY: 1198300 6409.5928 12204.5086 4994.8634 241.9809 -113466.8847 1202.5548 5.8035 0.0000 35112.8276 -53294.7530 307.6368 -88407.5806 -53114.1096 308.4477 -11905.1773 517.7300 454792.1992 10.1915 9.9396 SMD 1198400 -14.9681 -8.29972 -6.33052 0 0 -95.7007 PRESSURE: 1198400 -11182.2 -2.48454 697.947 -2.48454 -12157.5 -186.93 698.561 -211.571 -13840.9 GPRESSURE: 1198400 882.302 74.7386 643.874 69.9187 67.7424 -257.994 439.698 -254.353 -1517.63 PRESSAVG: 1198400 838.473 -25.879 328.472 -25.879 690.232 -38.134 324.441 -67.5744 -1504.59 GPRESSAVG: 1198400 829.597 -24.5904 323.255 -14.7071 688.048 -35.6333 315.803 -70.9865 -1500.17 ENERGY: 1198400 6451.7794 12243.4497 5002.6615 219.9369 -113311.8368 1105.3102 5.6450 0.0000 35003.9017 -53279.1525 306.6824 -88283.0542 -53091.9370 308.5193 -12393.5132 -189.1947 455219.7314 8.0378 5.8260 SMD 1198500 -14.7889 -7.98229 -6.37444 0 0 -80.7891 PRESSURE: 1198500 -11050.5 221.461 519.519 221.461 -11779.1 -274.766 521.076 -291.125 -13717.7 GPRESSURE: 1198500 1014.33 126.557 378.697 36.844 663.433 -175.088 554.094 -167.794 -1547.69 PRESSAVG: 1198500 838.254 -45.9957 249.605 -45.9957 600.568 -91.5508 251.336 -109.196 -1390.84 GPRESSAVG: 1198500 843.931 -31.883 259.542 -56.4442 606.118 -88.0024 256.283 -96.228 -1394.15 ENERGY: 1198500 6338.9741 12246.0650 4971.5546 237.5977 -113544.7910 1178.7883 4.5785 0.0000 35362.7297 -53204.5030 309.8262 -88567.2327 -53016.0586 307.8751 -12182.4223 43.3569 454149.8192 15.9942 18.6325 SMD 1198600 -14.735 -8.488 -6.92687 0 -0 110.773 PRESSURE: 1198600 -11702.3 -56.4771 269.868 -56.4771 -12435.8 -60.8987 274.807 -66.6438 -13950.6 GPRESSURE: 1198600 337.023 -31.5919 40.1005 -116.431 194.778 -239.695 80.6231 26.2577 -2006.13 PRESSAVG: 1198600 930.738 -1.71608 183.109 -1.71608 615.03 -43.0184 186.558 -55.4792 -1402.35 GPRESSAVG: 1198600 923.868 -8.66776 178.04 1.01016 624.311 -47.5976 186.548 -55.3678 -1397.53 ENERGY: 1198600 6430.6141 12331.6914 5008.2949 251.0241 -113060.5074 812.6974 3.4299 0.0000 34942.9430 -53279.8126 306.1483 -88222.7556 -53100.2512 308.6907 -12696.2457 -491.4417 454833.7062 47.8069 50.2171 SMD 1198700 -14.6072 -8.48528 -6.80204 0 -0 67.0603 PRESSURE: 1198700 -11645 -246.62 694.953 -246.62 -11577 44.2393 702.688 47.0285 -12724.3 GPRESSURE: 1198700 488.628 -132.566 288.892 -113.874 736.795 92.314 490.883 1.09301 -867.256 PRESSAVG: 1198700 694.881 23.7439 83.3143 23.7439 603.049 55.0071 89.8036 52.3146 -1357.46 GPRESSAVG: 1198700 693.679 17.9455 90.2301 31.3081 597.595 58.3821 95.1793 50.0826 -1361.61 ENERGY: 1198700 6333.7203 12265.3076 4987.3693 256.6196 -113611.2484 1297.8600 3.9575 0.0000 35283.8480 -53182.5662 309.1351 -88466.4141 -53000.5985 308.5748 -11982.1120 119.3889 454650.2638 -19.8417 -23.4466 SMD 1198800 -14.4214 -8.51476 -6.48957 0 0 -41.8353 PRESSURE: 1198800 -11540 22.8954 433.449 22.8954 -11571.7 -478.584 436.488 -478.811 -13136.3 GPRESSURE: 1198800 727.978 -13.0093 221.298 117.203 986.081 -254.501 397.222 -447.128 -947.598 PRESSAVG: 1198800 653.894 38.3486 217.659 38.3486 647.043 59.7058 224.649 62.103 -1339.99 GPRESSAVG: 1198800 663.873 35.152 206.805 31.3894 637.805 65.5427 219.134 54.8836 -1346.88 ENERGY: 1198800 6335.0180 12301.1491 5025.5217 241.8105 -113553.8384 1176.0944 4.6291 0.0000 35330.3671 -53139.2485 309.5427 -88469.6157 -52950.3398 308.8928 -12082.6447 255.4872 454268.1244 -13.0174 -15.0672 SMD 1198900 -14.2341 -8.7318 -6.55332 0 0 -20.0369 PRESSURE: 1198900 -11710.4 -220.66 135.922 -220.66 -12365.5 309.199 137.454 307.984 -14364.6 GPRESSURE: 1198900 228.741 -123.455 30.754 -101.066 35.1548 267.027 49.1818 19.144 -1972.16 PRESSAVG: 1198900 691.92 -49.3179 42.1038 -49.3179 693.976 -37.6002 45.5463 -38.7244 -1325.14 GPRESSAVG: 1198900 684.458 -48.6547 54.2175 -38.3965 693.548 -40.0425 47.5387 -34.8805 -1321.76 ENERGY: 1198900 6406.0183 12218.5024 5007.6479 233.1926 -113066.2126 834.2598 4.2908 0.0000 35172.4343 -53189.8665 308.1590 -88362.3008 -53006.6106 309.5080 -12813.5149 -569.4216 455188.7972 20.2538 18.7475 SMD 1199000 -14.1932 -8.22268 -6.63516 0 -0 8.04504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1199000 -11539.9 -449.705 -305.467 -449.705 -11925.7 -382.682 -301.235 -379.399 -14046.1 GPRESSURE: 1199000 552.006 -286.617 -141.906 -377.016 393.767 -263.363 -96.5913 -211.205 -1611.19 PRESSAVG: 1199000 691.183 68.307 198.838 68.307 586.356 14.1391 200.25 14.7554 -1352.4 GPRESSAVG: 1199000 694.485 79.9474 191.913 59.822 591.655 11.7462 199.241 3.84549 -1346.54 TIMING: 1199000 CPU: 27372.5, 0.0227814/step Wall: 27372.5, 0.0227814/step, 30.3815 hours remaining, 176.277344 MB of memory 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 6443.3867 12331.8175 4968.9454 245.7325 -113428.5349 1063.3999 5.7576 0.0000 35144.1545 -53225.3408 307.9112 -88369.4953 -53037.9998 309.1535 -12503.8917 -221.8062 455173.7745 -24.9526 -20.1324 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 -14.76 -8.41462 -6.34596 0 0 -92.7666 PRESSURE: 1199100 -11377.3 -513.314 361.618 -513.314 -10970.9 -152.1 358.039 -157.745 -13426.4 GPRESSURE: 1199100 845.841 -301.991 360.237 -228.658 1249.08 -62.5225 261.993 -141.614 -1007.66 PRESSAVG: 1199100 671.309 -111.484 92.4444 -111.484 747.259 -115.712 90.7132 -114.925 -1396.13 GPRESSAVG: 1199100 674.537 -113.834 90.902 -113.454 746.012 -103.053 96.2345 -102.623 -1398.72 ENERGY: 1199100 6300.2107 12381.7253 4979.5596 225.8523 -113532.2166 1125.6320 3.7615 0.0000 35212.9214 -53302.5538 308.5137 -88515.4752 -53104.3564 308.8596 -11924.8638 362.4213 453552.8325 7.4784 7.2765 SMD 1199200 -14.6019 -7.95285 -6.49805 0 0 -40.2796 PRESSURE: 1199200 -11603.6 -144.609 213.734 -144.609 -11345.2 -223.415 215.782 -233.518 -13314.8 GPRESSURE: 1199200 662.554 -184.338 347.869 -68.1483 761.574 -262.435 263.277 -72.2762 -1244.13 PRESSAVG: 1199200 566.195 -36.7198 177.69 -36.7198 713.782 40.081 176.845 31.1946 -1350.58 GPRESSAVG: 1199200 569.928 -48.8361 183.69 -35.8035 710.52 28.2664 169.685 26.9358 -1350.73 ENERGY: 1199200 6325.3816 12250.7064 5045.2659 250.8103 -113554.6075 1325.0339 3.2677 0.0000 35174.4683 -53179.6733 308.1768 -88354.1415 -52991.1587 309.7501 -12087.8694 60.0006 454725.5169 -23.5347 -23.4262 SMD 1199300 -15.0805 -8.47878 -6.27658 0 0 -117.567 PRESSURE: 1199300 -11817.9 33.5573 263.185 33.5573 -11948.2 -27.3003 270.617 -32.4593 -13336 GPRESSURE: 1199300 384.181 12.4749 82.8713 -41.5226 330.076 126.148 202.473 -2.61583 -1524.73 PRESSAVG: 1199300 621.378 -10.2047 113.546 -10.2047 670.216 39.7387 117.492 29.5872 -1265.43 GPRESSAVG: 1199300 626.8 -9.71593 109.474 -17.538 666.025 42.9645 113.494 24.2327 -1271.21 ENERGY: 1199300 6367.8547 12213.4752 4972.0468 248.0065 -113251.1946 1087.5019 3.0225 0.0000 35283.2701 -53076.0168 309.1301 -88359.2869 -52888.3242 308.8915 -12367.3781 -270.1579 456443.1916 8.7212 7.2053 SMD 1199400 -14.8724 -8.72272 -6.53562 0 0 -27.9236 PRESSURE: 1199400 -11735.8 101.688 101.103 101.688 -12232.4 32.4767 104.483 28.5042 -13455.9 GPRESSURE: 1199400 537.146 192.851 57.2771 -1.89713 174.393 -119.521 173.281 -67.5753 -1557.47 PRESSAVG: 1199400 564.475 -56.7908 117.617 -56.7908 669.577 41.4669 120.04 34.7375 -1243.47 GPRESSAVG: 1199400 553.619 -53.6653 127.006 -51.9637 672.559 42.3203 110.061 34.018 -1238.67 ENERGY: 1199400 6415.4381 12261.1651 4954.6189 258.1969 -113350.8056 1106.1284 2.6909 0.0000 35308.2129 -53044.3543 309.3486 -88352.5672 -52854.3143 309.4001 -12474.6627 -281.9755 456548.5872 -3.1395 -4.1643 SMD 1199500 -14.6834 -8.59498 -6.95088 0 -0 115.988 PRESSURE: 1199500 -11405.5 210.291 149.772 210.291 -11639.8 96.5037 144.749 100.269 -13202.2 GPRESSURE: 1199500 1032.83 188.465 133.506 27.1445 852.872 -11.5893 21.319 -93.8612 -1074.96 PRESSAVG: 1199500 552.53 -32.7046 117.368 -32.7046 669.339 -104.165 117.005 -102.758 -1257.06 GPRESSAVG: 1199500 554.779 -31.4257 111.475 -36.1321 665.841 -99.5228 127.205 -98.1066 -1251.21 ENERGY: 1199500 6421.8785 12299.1384 4954.5451 247.1498 -113678.1763 1346.8632 1.8286 0.0000 35334.4740 -53072.2986 309.5787 -88406.7726 -52891.9808 309.2373 -12082.5187 270.2465 455776.3750 -11.7291 -10.1953 SMD 1199600 -14.4662 -8.308 -6.94962 0 -0 115.204 PRESSURE: 1199600 -11298 14.921 271.42 14.921 -11195.1 192.255 257.274 208.597 -13479.8 GPRESSURE: 1199600 950.869 -70.5721 261.435 -64.3369 1071.23 98.9558 266.264 123.763 -1098.61 PRESSAVG: 1199600 572.535 10.1709 43.2543 10.1709 728.022 -3.18198 33.7564 7.89927 -1292.54 GPRESSAVG: 1199600 576.92 5.20844 35.3896 11.8292 720.481 0.71127 37.1766 11.0172 -1297.93 ENERGY: 1199600 6456.2454 12136.4839 4967.2188 249.6865 -113533.7771 1351.6049 3.0640 0.0000 35221.8128 -53147.6607 308.5916 -88369.4735 -52963.0921 309.3727 -11990.9870 307.8313 454546.5216 2.6722 -0.1776 SMD 1199700 -14.6027 -8.64959 -6.45214 0 0 -57.9662 PRESSURE: 1199700 -11567.9 -93.0355 430.655 -93.0355 -11687.2 163.766 421.696 178.7 -13652.5 GPRESSURE: 1199700 535.89 -45.3075 345.736 55.1434 572.352 -52.5979 236.647 -139.778 -1412.55 PRESSAVG: 1199700 672.749 55.4307 103.517 55.4307 672.914 -15.9638 93.6366 -5.05677 -1339.8 GPRESSAVG: 1199700 662.179 69.2842 104.861 52.5443 680.813 -24.637 92.0132 -5.02645 -1338.51 ENERGY: 1199700 6387.4213 12317.7566 4967.5205 253.1434 -113363.7058 1105.7114 4.6609 0.0000 35154.3386 -53173.1532 308.0005 -88327.4918 -52991.5579 309.0035 -12302.5334 -101.4378 455511.4213 1.9551 1.4945 SMD 1199800 -15.0566 -8.665 -6.76548 0 -0 50.5391 PRESSURE: 1199800 -11212.4 8.4046 438.535 8.4046 -11331 33.3917 425.118 45.1611 -13664.2 GPRESSURE: 1199800 896.55 45.2874 183.333 39.2809 696.776 42.7189 120.988 99.9338 -1461.82 PRESSAVG: 1199800 729.588 79.0639 64.8309 79.0639 575.025 -39.2434 53.3097 -26.2254 -1267.33 GPRESSAVG: 1199800 734.209 75.1995 72.2059 79.8036 580.881 -38.5753 57.4328 -23.0075 -1268.3 ENERGY: 1199800 6332.3525 12362.4888 4951.8418 240.0055 -113373.6680 1165.2395 5.3475 0.0000 35114.5644 -53201.8281 307.6520 -88316.3925 -53013.1433 309.1742 -12069.1823 43.8369 455172.2672 12.4281 15.5964 SMD 1199900 -14.8451 -8.45896 -6.99848 0 -0 131.133 PRESSURE: 1199900 -11949 81.6963 91.2663 81.6963 -11572.1 -156.116 72.9994 -149.027 -13524.6 GPRESSURE: 1199900 393.172 136.661 -131.633 -10.2916 295.607 -264.711 -27.5044 -68.9503 -1476.57 PRESSAVG: 1199900 597.379 109.999 36.1907 109.999 630.182 -6.29584 20.2486 4.46896 -1217.38 GPRESSAVG: 1199900 612.356 108.479 32.8195 118.276 625.864 -0.391153 16.0227 4.15129 -1217.39 ENERGY: 1199900 6437.0859 12266.0131 4965.8001 247.2244 -113269.8049 1098.1965 3.1001 0.0000 35107.0514 -53145.3333 307.5862 -88252.3848 -52962.4610 308.6420 -12348.5816 -262.5972 455528.2666 3.3951 6.9446 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1200000 -14.2055 -8.55847 -6.82887 0 -0 71.8646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1200000 -11422.7 -145.101 230.451 -145.101 -11275.4 -50.9118 211.242 -46.6614 -13824 GPRESSURE: 1200000 849.509 117.493 174.472 -53.325 912.396 -139.381 -20.3703 -277.829 -1455.63 PRESSAVG: 1200000 707.616 34.7976 98.292 34.7976 630.229 14.3176 78.0046 16.6725 -1331.77 GPRESSAVG: 1200000 701.541 27.9912 95.026 27.0986 629.308 -1.04178 73.3997 13.1702 -1330.66 TIMING: 1200000 CPU: 27395.3, 0.0228129/step Wall: 27395.3, 0.0228129/step, 30.4172 hours remaining, 176.277344 MB of memory 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 6285.9165 12230.9571 5028.4544 248.6362 -113472.6872 1379.3124 2.7362 0.0000 35145.7609 -53150.9135 307.9253 -88296.6744 -52953.6215 308.5736 -12174.0656 102.0933 455057.4918 2.0248 0.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 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 SMD 1200100 -13.8227 -8.5901 -6.44939 0 0 -60.3115 PRESSURE: 1200100 -11843.7 -297.308 -127.315 -297.308 -12083.2 124.905 -144.46 120.759 -14239.1 GPRESSURE: 1200100 548.656 -22.2523 -2.98251 43.8642 349.645 260.113 -183.336 -226.585 -1864.75 PRESSAVG: 1200100 757.144 -13.5712 68.5221 -13.5712 698.829 28.223 50.4996 27.8854 -1427.05 GPRESSAVG: 1200100 747.428 -8.22011 66.8981 -10.0577 695.163 42.1774 54.895 13.9409 -1432.27 ENERGY: 1200100 6326.8144 12251.7953 4966.4218 234.5385 -113357.5710 1191.3695 2.8797 0.0000 35291.5992 -53092.1525 309.2030 -88383.7517 -52898.2974 309.1098 -12722.0131 -322.1497 455877.5337 9.6398 3.4402 SMD 1200200 -13.6528 -8.1122 -6.2439 0 0 -132.044 PRESSURE: 1200200 -10847.9 -80.0934 -91.8167 -80.0934 -10454.4 -29.3156 -104.728 -36.7349 -13225.7 GPRESSURE: 1200200 1287.66 -197.302 -105.942 141.641 1417.27 101.101 5.41727 -223.427 -919.927 PRESSAVG: 1200200 631.794 35.3763 14.3968 35.3763 747.848 -33.6843 0.723887 -36.0424 -1334.17 GPRESSAVG: 1200200 633.448 18.8393 30.9629 34.8016 743.824 -38.2504 0.199448 -24.4204 -1337.6 ENERGY: 1200200 6279.0005 12323.4587 4930.8794 232.6475 -113502.6157 1482.5494 3.3546 0.0000 35116.6824 -53134.0431 307.6705 -88250.7255 -52947.5746 308.5195 -11509.3346 594.9990 454810.3745 15.1576 13.2240 LDB: ============= START OF LOAD BALANCING ============== 27408.6 LDB: ============== END OF LOAD BALANCING =============== 27408.6 SMD 1200300 -13.6668 -7.58621 -6.42373 0 0 -69.9218 PRESSURE: 1200300 -11345.2 -37.4509 64.3142 -37.4509 -10605.5 36.2246 50.9916 18.3516 -14084.1 GPRESSURE: 1200300 697.543 -38.7688 171.561 -147.333 1161.32 -11.9894 144.043 -199.472 -1610.19 PRESSAVG: 1200300 688.742 7.84039 151.258 7.84039 913.696 -40.7524 140.077 -56.9033 -1594.8 GPRESSAVG: 1200300 689.707 25.414 135.901 -8.91597 908.806 -31.7717 145.82 -57.4894 -1586.01 ENERGY: 1200300 6465.8880 12260.0892 4953.6081 223.7601 -113719.2463 1462.4893 2.7911 0.0000 35253.5759 -53097.0447 308.8699 -88350.6206 -52908.2684 309.0570 -12011.6082 82.8914 455034.5635 2.5467 4.1663 LDB: ============= START OF LOAD BALANCING ============== 27410.9 LDB: TIME 27410.9 LOAD: AVG 1.55458 MAX 1.61244 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27636 LDB: TIME 27410.9 LOAD: AVG 1.55458 MAX 1.61244 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27636 LDB: ============== END OF LOAD BALANCING =============== 27410.9 SMD 1200400 -13.1726 -8.11108 -6.62725 0 -0 0.433128 PRESSURE: 1200400 -11855.6 410.971 206.193 410.971 -10549.8 222.878 194.678 201.003 -13484.5 GPRESSURE: 1200400 141.575 9.39602 252.013 217.531 853.908 96.0423 137.411 -29.7309 -1610.25 PRESSAVG: 1200400 645.9 63.37 112.199 63.37 761.634 18.6167 97.6347 -0.519298 -1384.11 GPRESSAVG: 1200400 642.933 55.1168 120.641 70.9201 767.577 13.1094 97.3946 -2.31084 -1380.91 ENERGY: 1200400 6404.6181 12350.2706 4928.3660 233.2559 -112950.4983 953.4930 3.3658 0.0000 35034.8900 -53042.2388 306.9539 -88077.1288 -52862.6097 309.2640 -11963.3141 -204.9235 457540.3067 7.8065 9.8667 SMD 1200500 -13.3457 -8.59744 -6.86471 0 -0 82.5799 PRESSURE: 1200500 -11326.1 -13.4082 -85.9725 -13.4082 -11037.1 363.67 -93.1164 346.598 -13238.8 GPRESSURE: 1200500 700.154 30.891 -34.0035 -143.293 639.631 125.687 51.2767 116.768 -1372.89 PRESSAVG: 1200500 561.842 33.9396 101.987 33.9396 806.327 -13.214 90.8582 -30.6454 -1296.19 GPRESSAVG: 1200500 570.956 31.2617 108.878 38.5929 819.217 -15.315 84.9309 -27.0307 -1297.69 ENERGY: 1200500 6427.0838 12211.3332 4975.3683 247.5969 -113233.7746 1156.2571 3.1589 0.0000 35150.2539 -53062.7224 307.9647 -88212.9763 -52884.8797 309.0273 -11867.3300 -11.0342 456550.1746 23.9917 30.8278 SMD 1200600 -13.9602 -8.30307 -6.87502 0 -0 85.8129 PRESSURE: 1200600 -11955.8 174.497 -47.9124 174.497 -11441.5 -192.003 -48.1879 -209.979 -13773.3 GPRESSURE: 1200600 404.594 -62.657 -130.681 31.7101 858.456 -122.084 38.0795 -204.941 -1625.44 PRESSAVG: 1200600 590.096 -58.358 55.5171 -58.358 756.51 -25.388 51.0185 -43.2341 -1265.2 GPRESSAVG: 1200600 591.477 -48.7301 37.5731 -55.7596 751.566 -31.5763 54.6601 -46.1948 -1257.73 ENERGY: 1200600 6420.2511 12244.4998 4923.4555 240.9217 -113096.0146 1028.2021 2.2159 0.0000 35145.2658 -53091.2026 307.9210 -88236.4684 -52903.4788 308.6326 -12390.2214 -120.7978 457158.8702 27.1354 28.4363 SMD 1200700 -14.6304 -8.12922 -6.81218 0 -0 63.6362 PRESSURE: 1200700 -12059.3 348.026 -72.6735 348.026 -11923.1 -69.4229 -79.3643 -92.139 -14022 GPRESSURE: 1200700 542.425 22.6028 -14.9005 168.515 574.649 23.9045 -171.841 -72.6868 -1735.27 PRESSAVG: 1200700 606.273 15.1133 -64.8616 15.1133 650.693 -43.2937 -68.5191 -63.6147 -1377.88 GPRESSAVG: 1200700 596.209 8.01233 -56.9909 5.36072 655.195 -35.3472 -69.3953 -62.9174 -1379.57 ENERGY: 1200700 6416.3975 12268.2305 4955.1591 268.4001 -113390.1398 1135.0881 3.0730 0.0000 35228.2719 -53115.5197 308.6482 -88343.7916 -52936.2478 308.6941 -12668.1007 -206.0641 456727.8744 -40.3041 -42.7203 SMD 1200800 -14.708 -8.52338 -6.87048 0 -0 83.5404 PRESSURE: 1200800 -11913.2 275.29 -38.7522 275.29 -11781.6 -3.40599 -45.0252 -27.3821 -13372.6 GPRESSURE: 1200800 377.117 31.8625 3.85992 57.0729 578.676 -33.2161 10.2423 -69.6327 -1120.02 PRESSAVG: 1200800 665.234 124.828 -30.5652 124.828 586.006 -47.6062 -35.7245 -72.6231 -1242.82 GPRESSAVG: 1200800 669.255 124.825 -27.894 124.934 576.114 -46.8048 -29.9823 -72.8664 -1249.78 ENERGY: 1200800 6444.3023 12243.9814 4965.3546 247.5651 -113598.3219 1194.5140 3.0131 0.0000 35472.3962 -53027.1952 310.7871 -88499.5914 -52840.7506 309.8181 -12355.7833 -54.7419 455934.4433 2.8078 -1.4688 SMD 1200900 -14.1538 -8.40966 -6.82372 0 -0 66.9509 PRESSURE: 1200900 -11813.6 -98.1267 -163.821 -98.1267 -12053.5 33.0382 -162.801 5.58984 -13509.2 GPRESSURE: 1200900 352.115 -45.0896 -74.2756 -74.4804 495.21 -96.7367 -74.715 -26.2719 -1350.23 PRESSAVG: 1200900 673.591 -9.67037 29.3482 -9.67037 669.164 -80.522 26.9056 -103.597 -1350.88 GPRESSAVG: 1200900 659.827 -12.0219 24.0992 10.7493 672.245 -87.4371 18.705 -104.832 -1355.66 ENERGY: 1200900 6426.3836 12176.6876 4940.8910 250.5225 -113484.4227 1271.7757 2.5026 0.0000 35345.1909 -53070.4689 309.6726 -88415.6599 -52885.1125 309.6966 -12458.7816 -167.6336 456090.7532 -2.7086 -7.8636 SMD 1201000 -14.3697 -8.13613 -6.33481 0 0 -103.244 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1201000 -11441.9 1.32036 -325.435 1.32036 -11226.6 16.166 -322.106 -16.1278 -13394.6 GPRESSURE: 1201000 782.602 95.5338 -198.524 29.8603 1038.41 95.4361 -109.782 -0.082199 -1317.52 PRESSAVG: 1201000 722.9 -26.767 -30.1326 -26.767 602.856 -30.0895 -27.4534 -59.9906 -1329.7 GPRESSAVG: 1201000 736.694 -19.4131 -26.8318 -42.6621 605.031 -28.6022 -26.2088 -51.9258 -1324.94 TIMING: 1201000 CPU: 27418.2, 0.0228532/step Wall: 27418.2, 0.0228532/step, 30.4646 hours remaining, 176.277344 MB of memory 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 6446.4032 12295.0125 5020.9621 260.2846 -113442.1032 1201.1528 3.4976 0.0000 35055.1333 -53159.6570 307.1313 -88214.7903 -52982.6523 308.8608 -12021.0362 167.8331 455589.9959 -1.3156 5.5967 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 -14.6735 -8.6004 -6.67321 0 -0 13.969 PRESSURE: 1201100 -10974.1 312.664 -371.952 312.664 -11460 -317.615 -383.03 -345.095 -12850.6 GPRESSURE: 1201100 876.521 319.1 -58.3412 328.487 655.844 -56.7703 -83.9462 -148.913 -964.103 PRESSAVG: 1201100 554.246 15.5977 -82.5568 15.5977 659.793 -18.5872 -87.3203 -48.3438 -1252.03 GPRESSAVG: 1201100 555.854 12.1652 -91.0784 20.006 660.553 -11.0256 -80.1559 -60.9669 -1251.2 ENERGY: 1201100 6370.1678 12294.5861 4936.5055 262.4011 -113583.9541 1200.0304 4.0062 0.0000 35423.1425 -53093.1146 310.3555 -88516.2571 -52911.5352 309.2344 -11761.5769 189.4205 455334.3311 -12.6642 -11.5965 SMD 1201200 -14.5739 -8.69531 -6.80415 0 -0 59.1091 PRESSURE: 1201200 -11568 -483.799 60.9277 -483.799 -11458.7 -453.042 51.7539 -467.655 -13052.5 GPRESSURE: 1201200 543.409 -185.12 -41.1635 -188.959 780.57 -240.633 36.3107 -180.2 -1114.23 PRESSAVG: 1201200 557.031 -44.4702 63.68 -44.4702 679.604 -107.644 52.7444 -126.589 -1253.71 GPRESSAVG: 1201200 558.761 -45.0466 68.1085 -30.655 679.657 -120.805 49.6444 -113.54 -1258 ENERGY: 1201200 6399.3279 12251.5510 4940.3852 281.3445 -113368.1489 1223.2210 1.8914 0.0000 35302.2985 -52968.1295 309.2968 -88270.4280 -52783.0095 310.3603 -12026.4191 69.9157 455329.6178 -5.6908 -6.5264 SMD 1201300 -14.8918 -8.57793 -6.49652 0 0 -48.1071 PRESSURE: 1201300 -12313.3 184.715 -0.0316655 184.715 -11408 -359.549 -5.3404 -380.934 -13930.6 GPRESSURE: 1201300 192.783 107.263 -192.077 22.4624 392.964 -167.336 57.1969 -100.933 -1551.49 PRESSAVG: 1201300 525.286 77.6036 18.5038 77.6036 756.059 -216.304 9.04518 -234.096 -1211.26 GPRESSAVG: 1201300 528.446 79.4616 14.6275 62.2581 750.841 -212.04 2.03769 -229.621 -1204.18 ENERGY: 1201300 6483.1283 12219.5744 4937.0578 248.0054 -113360.8661 1055.0081 2.9171 0.0000 35451.8501 -52963.3250 310.6071 -88415.1750 -52780.0277 310.2716 -12550.6553 -321.9160 456351.9297 23.3610 25.0374 SMD 1201400 -14.5457 -8.66698 -6.75582 0 -0 41.6249 PRESSURE: 1201400 -11763 289.379 -55.9501 289.379 -10981.2 -323.269 -63.0224 -348.668 -12523.2 GPRESSURE: 1201400 1052.6 185.563 53.46 189.041 1017.53 -162.672 38.8772 -245.565 -423.754 PRESSAVG: 1201400 443.964 40.2416 98.4293 40.2416 723.737 -73.1279 91.9136 -94.4868 -1208.24 GPRESSAVG: 1201400 445.082 31.3947 100.414 29.6689 721.467 -68.0344 97.8243 -107.359 -1211.8 ENERGY: 1201400 6479.2498 12156.0944 5015.9529 252.1490 -113683.7512 1545.9406 5.1743 0.0000 35280.9882 -52948.2020 309.1101 -88229.1902 -52764.8521 310.3415 -11755.7978 548.7938 455368.9550 -13.5121 -15.0851 SMD 1201500 -13.8838 -9.15356 -6.62985 0 0 -2.48499 PRESSURE: 1201500 -11871.5 -213.331 36.7616 -213.331 -11065.4 -204.955 36.1567 -218.397 -13313.7 GPRESSURE: 1201500 571.595 -66.701 -238.738 -185.871 1160.57 -158.947 -68.2986 -123.43 -1071.41 PRESSAVG: 1201500 404.069 -7.67767 -77.9353 -7.67767 806.24 -125.49 -83.0688 -146.14 -1170.22 GPRESSAVG: 1201500 396.913 9.55424 -74.0831 -0.81361 806.662 -127.527 -87.4671 -142.422 -1171.13 ENERGY: 1201500 6361.8348 12272.6304 5010.6391 236.5124 -113420.9637 1227.6830 3.3479 0.0000 35396.9559 -52911.3602 310.1261 -88308.3161 -52722.9119 310.6654 -12083.5336 220.2524 455550.7704 13.3644 10.8136 SMD 1201600 -14.4335 -8.65985 -6.28896 0 0 -121.254 PRESSURE: 1201600 -11926.2 -16.072 36.1796 -16.072 -11532.9 -249.96 32.029 -263.078 -13716 GPRESSURE: 1201600 400.709 6.56702 27.4759 -115.165 691.111 -253.187 -100.413 -356.006 -1555.16 PRESSAVG: 1201600 516.295 -52.76 -12.9427 -52.76 761.733 -56.1623 -14.2195 -72.0849 -1269.08 GPRESSAVG: 1201600 509.632 -60.6812 -18.1558 -42.4356 767.135 -58.3816 -9.96519 -76.8069 -1272.62 ENERGY: 1201600 6418.3020 12322.9132 4963.7799 251.3764 -113573.0827 1335.7758 4.0950 0.0000 35330.1327 -52946.7076 309.5406 -88276.8403 -52753.7633 310.3953 -12391.7069 -154.4473 456392.4632 2.9824 1.3833 SMD 1201700 -14.9731 -8.38657 -6.49925 0 0 -48.5491 PRESSURE: 1201700 -12213.3 -73.4408 173.639 -73.4408 -11652.5 -146.299 164.894 -159.363 -13304.7 GPRESSURE: 1201700 153.42 -49.8066 42.596 -147.862 178.468 -111.325 82.6151 -168.07 -1281.73 PRESSAVG: 1201700 415.669 -81.4349 37.7428 -81.4349 747.746 -197.723 31.5015 -212.351 -1255.61 GPRESSAVG: 1201700 420.362 -77.8449 37.1385 -75.7207 733.161 -188.398 28.8097 -204.801 -1254.85 ENERGY: 1201700 6422.1686 12413.6875 4937.3122 259.0084 -113389.0026 1099.2588 5.5615 0.0000 35263.5631 -52988.4424 308.9574 -88252.0055 -52802.9930 309.9821 -12390.1425 -316.6149 456441.9053 -30.7326 -33.7752 SMD 1201800 -14.8637 -9.26792 -6.63535 0 0 -1.61452 PRESSURE: 1201800 -11990.3 -413.302 -173.272 -413.302 -11420 -149.889 -179.917 -158.558 -13625.5 GPRESSURE: 1201800 82.2163 -89.1764 -235.7 -158.516 333.967 -60.9677 -45.7305 -24.4767 -1658.29 PRESSAVG: 1201800 467.549 -109.059 125.381 -109.059 753.654 -129.109 115.742 -139.581 -1137.4 GPRESSAVG: 1201800 469.764 -105.766 126.151 -125.413 760.854 -138.207 115.225 -138.374 -1132.59 ENERGY: 1201800 6448.8762 12280.4504 5002.5036 257.7526 -113383.4182 1078.6234 4.1301 0.0000 35206.1728 -53104.9091 308.4546 -88311.0819 -52917.0761 309.9246 -12345.3044 -414.0354 455841.1266 27.9346 32.6750 SMD 1201900 -14.7144 -9.10583 -6.94458 0 -0 105.463 PRESSURE: 1201900 -11308.1 -606.427 153.811 -606.427 -10524.5 61.5232 149.257 53.3879 -13521.8 GPRESSURE: 1201900 625.769 -255.96 158.347 -252.566 1156.76 -128.131 177.148 15.2367 -1534.16 PRESSAVG: 1201900 395.713 -150.785 38.8821 -150.785 772.341 -35.3497 33.8719 -45.0161 -1288.61 GPRESSAVG: 1201900 396.295 -151.516 51.5532 -144.777 774.165 -28.5953 37.4431 -46.647 -1291.65 ENERGY: 1201900 6444.8397 12152.6078 4975.3670 238.8313 -113396.8554 1250.1009 4.0031 0.0000 35303.7223 -53027.3832 309.3093 -88331.1055 -52843.0641 309.2993 -11784.7824 82.7874 455433.2751 -40.1870 -40.3983 SMD 1202000 -14.6329 -7.88451 -6.74199 0 -0 34.7367 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1202000 -11375.3 -585.617 75.8152 -585.617 -10027.6 -59.7294 75.818 -70.4377 -13284.6 GPRESSURE: 1202000 954.585 -398.219 -7.40561 -188.825 1636.45 174.659 9.65933 -194.321 -988.733 PRESSAVG: 1202000 512.592 -65.8849 190.826 -65.8849 850.851 -33.2255 190.376 -41.2172 -1390.35 GPRESSAVG: 1202000 515.774 -74.483 183.064 -59.9145 854.269 -38.0353 195.895 -45.4836 -1391.9 TIMING: 1202000 CPU: 27441, 0.022794/step Wall: 27441, 0.022794/step, 30.3793 hours remaining, 176.277344 MB of memory 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 6371.3953 12197.9833 4959.8358 246.1357 -113554.6338 1417.6277 4.0147 0.0000 35318.9848 -53038.6565 309.4430 -88357.6412 -52853.5962 308.9211 -11562.5212 534.0992 454483.7273 -8.9682 -7.2846 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 -14.7521 -8.84007 -6.41456 0 0 -79.3589 PRESSURE: 1202100 -12151.7 -184.721 317.03 -184.721 -11314.1 -422.415 316.075 -432.02 -14011.4 GPRESSURE: 1202100 91.1442 -65.6183 421.136 29.3639 483.891 -178.088 314.466 -224.777 -1450.52 PRESSAVG: 1202100 591.78 -111.525 125.866 -111.525 787.172 -65.2711 123.986 -74.6351 -1383.25 GPRESSAVG: 1202100 601.624 -97.9061 122.458 -113.912 782.739 -71.8885 122.953 -71.9848 -1379.2 ENERGY: 1202100 6443.5463 12085.8838 5042.5385 242.7540 -113504.5026 1233.0951 4.0946 0.0000 35399.4554 -53053.1349 310.1480 -88452.5903 -52865.6199 309.2356 -12492.4149 -291.8287 455804.3598 -1.4339 1.7205 SMD 1202200 -14.1103 -8.57468 -6.82417 0 -0 62.5897 PRESSURE: 1202200 -11665.8 -248.356 268.428 -248.356 -11494.4 -158.909 258.684 -167.074 -13719.3 GPRESSURE: 1202200 541.07 -54.4399 223.026 -25.4526 647.122 -7.97488 191.166 -229.394 -1429.32 PRESSAVG: 1202200 723.626 -45.4194 113.043 -45.4194 756.855 -107.292 108.229 -115.422 -1396.35 GPRESSAVG: 1202200 713.331 -50.9114 119.595 -42.8769 759.301 -106.122 98.2705 -125.129 -1395.92 ENERGY: 1202200 6433.9765 12261.9649 4994.0533 233.8679 -113078.0312 1045.4667 4.5379 0.0000 35115.8961 -52988.2679 307.6636 -88104.1640 -52803.6539 309.4986 -12293.1739 -80.3759 456990.7395 28.0440 25.5710 SMD 1202300 -14.365 -8.82457 -6.7315 0 -0 30.0482 PRESSURE: 1202300 -11709.2 -40.2056 144.314 -40.2056 -11953.2 -25.1061 141.222 -33.7157 -13237.5 GPRESSURE: 1202300 630.696 144.302 -3.6413 -78.0322 439.843 -145.478 164.549 29.3793 -1039.88 PRESSAVG: 1202300 562.815 -13.5782 147.811 -13.5782 636.591 -74.7548 140.702 -83.116 -1302.86 GPRESSAVG: 1202300 563.924 -23.4427 134.923 -31.9494 642.811 -72.6095 152.641 -80.0617 -1305.6 ENERGY: 1202300 6393.8296 12290.8338 4942.5158 257.8429 -113326.8006 1236.4386 4.3556 0.0000 35248.7522 -52952.2321 308.8276 -88200.9844 -52763.3473 308.7441 -12299.9745 10.2202 456683.3646 -34.4849 -32.9536 SMD 1202400 -14.9766 -8.76184 -6.60217 0 0 -15.2263 PRESSURE: 1202400 -11346.8 -279.569 303.036 -279.569 -10950.9 -256.458 296.458 -256.07 -13091.9 GPRESSURE: 1202400 1077.75 -84.9113 154.681 -121.032 1030.76 -318.189 42.005 -300.93 -988.115 PRESSAVG: 1202400 647.335 -118.753 156.224 -118.753 505.657 -164.647 151.184 -165.708 -1196.92 GPRESSAVG: 1202400 644.624 -121.121 164.185 -110.334 496.446 -153.825 134.785 -172.515 -1192.71 ENERGY: 1202400 6505.3578 12267.2969 4975.5197 241.7955 -113637.4376 1528.5145 2.8860 0.0000 35135.4269 -52980.6403 307.8348 -88116.0672 -52796.0723 309.2375 -11796.5192 373.4635 456200.4616 -14.6425 -17.2140 SMD 1202500 -15.2711 -8.16795 -6.76745 0 -0 41.8429 PRESSURE: 1202500 -12368.1 -403.322 151.249 -403.322 -11681.6 -413.974 145.905 -412.124 -13840.3 GPRESSURE: 1202500 45.3638 -228.446 141.004 -292.461 258.997 -338.067 227.183 -359.169 -1815.68 PRESSAVG: 1202500 451.329 -191.232 107.558 -191.232 620.527 -53.5355 102.465 -51.7776 -1101.74 GPRESSAVG: 1202500 454.54 -182.272 99.518 -186.233 619.351 -67.3075 118.46 -48.2452 -1110.23 ENERGY: 1202500 6530.4033 12187.0280 4983.3602 253.4982 -113297.5342 920.8657 1.8176 0.0000 35427.5558 -52993.0055 310.3942 -88420.5613 -52809.8713 309.2415 -12630.0100 -503.7720 457088.5225 -9.9599 -12.1128 SMD 1202600 -14.655 -8.13293 -7.06311 0 -0 144.208 PRESSURE: 1202600 -12349.2 26.3579 351.285 26.3579 -11949.8 -222.552 348.974 -228.992 -13842.1 GPRESSURE: 1202600 -35.0543 -121.403 342.993 -97.8625 132.566 -130.038 432.461 33.3387 -1780.95 PRESSAVG: 1202600 584.475 -116.252 195.928 -116.252 691.699 -140.308 191.116 -145.772 -1085.26 GPRESSAVG: 1202600 587.062 -106.664 213.71 -115.136 697.789 -134.831 183.781 -141.324 -1085.03 ENERGY: 1202600 6337.0958 12247.8968 4958.6388 237.8170 -113476.7742 1202.4840 1.8887 0.0000 35431.7932 -53059.1600 310.4313 -88490.9531 -52866.9598 309.6262 -12713.7423 -561.1470 455467.7505 63.6381 66.6080 SMD 1202700 -14.259 -8.56668 -6.82162 0 -0 59.9676 PRESSURE: 1202700 -11101.9 -125.137 348.122 -125.137 -11516.4 -468.236 351.634 -489.072 -12625.9 GPRESSURE: 1202700 1088.38 -193.894 422.001 24.4522 790.454 -165.763 271.753 -436.566 -571.833 PRESSAVG: 1202700 561.247 -108.476 93.181 -108.476 614.942 -41.8339 92.8214 -54.1716 -1159.87 GPRESSAVG: 1202700 556.368 -115.733 79.6228 -108.72 620.209 -36.2146 100.904 -57.8019 -1155.84 ENERGY: 1202700 6320.6718 12218.5335 4968.7874 249.5384 -113610.0528 1358.9351 3.4520 0.0000 35457.1539 -53032.9807 310.6535 -88490.1346 -52843.0437 309.8057 -11748.1073 435.6665 455558.7322 5.4415 6.9123 SMD 1202800 -14.5607 -8.37151 -6.78965 0 -0 48.513 PRESSURE: 1202800 -11777.3 -76.6356 126.652 -76.6356 -11688.9 -8.5209 123.309 -24.3779 -13027.1 GPRESSURE: 1202800 721.954 -88.2068 223.775 -171.485 615.559 -115.629 256.473 48.4953 -919.071 PRESSAVG: 1202800 605.027 -88.7457 140.032 -88.7457 592.35 -23.6544 137.572 -44.226 -1217.12 GPRESSAVG: 1202800 612.272 -100.847 143.407 -87.9181 581.162 -18.9313 132.062 -45.3671 -1218.36 ENERGY: 1202800 6391.3047 12194.6451 5010.5635 246.2418 -113437.1706 1158.8478 4.3962 0.0000 35425.8840 -53005.2876 310.3796 -88431.1716 -52815.2113 309.2995 -12164.4559 139.4807 456453.3805 -6.5809 -8.3086 SMD 1202900 -14.4626 -8.5023 -6.99312 0 -0 118.852 PRESSURE: 1202900 -11687.5 -393.996 191.967 -393.996 -11507.5 -343.506 178.592 -357.872 -13587.7 GPRESSURE: 1202900 681.112 -211.834 100.33 -349.409 632.122 -86.6016 45.5361 -192.018 -1542.49 PRESSAVG: 1202900 584.244 -88.1785 173.849 -88.1785 523.919 -72.6852 164.352 -86.1218 -1113.78 GPRESSAVG: 1202900 581.091 -82.407 169.32 -88.4999 527.495 -82.9534 162.466 -84.461 -1114.36 ENERGY: 1202900 6370.0696 12342.8980 4963.7233 268.0130 -113412.7758 1234.8800 4.6349 0.0000 35228.0616 -53000.4954 308.6464 -88228.5570 -52808.4256 308.9194 -12260.8962 -76.4199 457000.4784 -1.8725 -1.9244 SMD 1203000 -14.6147 -8.8285 -6.4804 0 0 -59.6125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1203000 -11824.5 -327.588 281.122 -327.588 -11632.6 -437.412 269.948 -453.585 -12809.4 GPRESSURE: 1203000 367.357 -143.415 279.096 -189.265 629.72 -241.434 116.1 -344.999 -797.036 PRESSAVG: 1203000 611.423 -96.5225 141.437 -96.5225 670.759 7.02027 128.275 -6.85442 -1261.3 GPRESSAVG: 1203000 611.197 -92.9534 145.742 -98.2728 672.059 13.2563 116.991 -4.4862 -1260.39 TIMING: 1203000 CPU: 27463.8, 0.022798/step Wall: 27463.8, 0.022798/step, 30.3784 hours remaining, 176.277344 MB of memory 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 6411.0724 12127.1142 4933.5869 249.7664 -113290.1027 1107.3192 5.5590 0.0000 35481.5930 -52974.0917 310.8677 -88455.6847 -52787.7649 309.5972 -12088.8498 66.6803 457161.3184 6.9597 7.6224 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 -14.6902 -8.42661 -6.53206 0 0 -42.0131 PRESSURE: 1203100 -11908.8 -173.979 380.432 -173.979 -11517.4 160.912 368.944 142.843 -13626.2 GPRESSURE: 1203100 408.307 49.3158 171.944 -120.742 612.896 208.943 66.8672 291.234 -1649.31 PRESSAVG: 1203100 535.843 -66.5334 158.437 -66.5334 581.883 -116.898 148.441 -133.502 -1168.76 GPRESSAVG: 1203100 529.358 -71.6695 159.625 -63.0168 587.309 -122.463 153.026 -136.107 -1168.29 ENERGY: 1203100 6520.6312 12251.9449 4970.4211 266.1146 -113168.3085 1003.3788 4.2097 0.0000 35101.7325 -53049.8755 307.5395 -88151.6081 -52867.2312 309.5673 -12350.7676 -209.3698 456568.9155 -17.0122 -17.2068 SMD 1203200 -14.4455 -8.45207 -6.44919 0 0 -71.1503 PRESSURE: 1203200 -11653.7 175.957 45.8175 175.957 -11418.3 -361.734 35.4978 -382.659 -13487.5 GPRESSURE: 1203200 1020.89 96.6538 -54.9508 152.605 733.7 -165.785 80.1745 -62.6754 -1148.57 PRESSAVG: 1203200 543.345 -46.1435 192.493 -46.1435 754.26 -69.5469 180.401 -87.0146 -1218.96 GPRESSAVG: 1203200 548.992 -43.6771 193.619 -45.4108 748.971 -74.769 185.687 -81.8329 -1226.28 ENERGY: 1203200 6437.2207 12243.9852 4954.4896 246.4901 -113335.9945 1154.3365 3.8978 0.0000 35299.2523 -52996.3224 309.2701 -88295.5747 -52814.6657 309.0814 -12186.4919 202.0080 456558.6036 26.2141 23.8937 SMD 1203300 -14.4738 -8.46754 -6.63495 0 0 -6.96421 PRESSURE: 1203300 -12218.2 21.7414 284.912 21.7414 -11359.3 -324.761 283.721 -348.314 -13730.4 GPRESSURE: 1203300 123.534 133.398 33.1322 22.248 423.496 -137.522 112.648 -47.1369 -1647.04 PRESSAVG: 1203300 562.164 -25.8941 63.245 -25.8941 640.132 -28.6901 58.0082 -55.8572 -1315.34 GPRESSAVG: 1203300 557.297 -28.4469 61.8233 -23.1128 641.663 -20.2492 58.5362 -64.3006 -1315.75 ENERGY: 1203300 6461.7993 12185.9012 5009.2517 249.3913 -113021.0302 851.8589 4.3824 0.0000 35223.8308 -53034.6146 308.6093 -88258.4454 -52851.6931 309.3389 -12435.9354 -366.6706 457154.3591 -37.6804 -38.9288 SMD 1203400 -14.7221 -8.2399 -6.73811 0 -0 28.5249 PRESSURE: 1203400 -11565.8 58.6472 -87.2077 58.6472 -11283.5 -393.454 -92.9944 -409.768 -13280.6 GPRESSURE: 1203400 670.847 139.535 -112.433 32.4909 1062.91 -255.076 -200.276 -73.951 -1150.82 PRESSAVG: 1203400 487.48 -21.7113 124.652 -21.7113 625.583 -148.954 121.357 -170.683 -1159.75 GPRESSAVG: 1203400 493.318 -22.7165 130.008 -38.6276 622.362 -148.821 122.438 -167.803 -1155.55 ENERGY: 1203400 6422.6640 12205.2674 5029.8039 249.7171 -113540.0143 1245.3141 4.2724 0.0000 35251.0378 -53131.9377 308.8477 -88382.9755 -52951.2934 309.5298 -12043.3089 194.3121 455624.4871 -15.5610 -13.2913 SMD 1203500 -14.4517 -8.24808 -6.88067 0 -0 77.7027 PRESSURE: 1203500 -11401.5 -305.387 401.592 -305.387 -11199.7 78.4463 391.804 69.3385 -13027.4 GPRESSURE: 1203500 433.203 -11.4873 255.825 7.01925 711.982 -61.8732 200.165 45.8363 -898.725 PRESSAVG: 1203500 610.897 -108.456 172.245 -108.456 816.501 -69.4007 164.291 -77.3101 -1344.65 GPRESSAVG: 1203500 604.717 -100.62 163.899 -104.204 823.978 -79.3353 168.222 -71.4195 -1341.73 ENERGY: 1203500 6461.9841 12280.4056 4955.6925 233.0366 -113386.1417 1235.9913 3.5522 0.0000 35142.8728 -53072.6064 307.9000 -88215.4793 -52888.7471 309.3223 -11876.2278 82.1534 456670.7062 27.5825 28.9885 SMD 1203600 -13.8286 -8.4348 -6.59356 0 0 -22.386 PRESSURE: 1203600 -11350.6 -56.1778 549.301 -56.1778 -11279.7 -95.3481 543.355 -99.3035 -12984.9 GPRESSURE: 1203600 831.968 70.7706 391.53 123.716 887.037 -7.18206 439.012 108.578 -737.624 PRESSAVG: 1203600 506.08 -135.308 98.565 -135.308 629.737 -28.8683 91.0103 -34.344 -1162.15 GPRESSAVG: 1203600 509.133 -136.377 102.732 -142.396 631.267 -22.3498 82.7164 -28.3504 -1161.35 ENERGY: 1203600 6380.0950 12142.9812 4936.7353 233.0017 -113502.0146 1397.2552 3.4031 0.0000 35274.2586 -53134.2844 309.0511 -88408.5430 -52946.0479 309.0872 -11871.7301 327.1272 456162.7680 -8.7790 -6.9846 SMD 1203700 -13.7733 -8.49459 -6.27317 0 0 -134.035 PRESSURE: 1203700 -11693.6 183.005 179.218 183.005 -11776.4 -223.45 172.576 -226.902 -13959.1 GPRESSURE: 1203700 626.778 173.857 1.07045 171.24 355.925 -164.249 218.057 -140.592 -1573.69 PRESSAVG: 1203700 631.019 -62.9603 88.7827 -62.9603 633.836 -46.3195 81.6633 -47.6133 -1265.55 GPRESSAVG: 1203700 645.107 -67.9242 84.6446 -56.5811 627.549 -44.8898 79.8356 -53.8979 -1266.72 ENERGY: 1203700 6444.3123 12198.7500 4937.2059 258.4309 -113176.4520 1041.5088 2.4884 0.0000 35147.0908 -53146.6650 307.9370 -88293.7557 -52960.6936 308.6459 -12476.3517 -196.9963 456068.9438 -0.2306 1.9793 SMD 1203800 -14.1657 -8.01225 -6.66345 0 -0 1.19686 PRESSURE: 1203800 -12214.9 182.144 212.89 182.144 -12009.3 -78.6426 194.776 -91.7534 -13178.3 GPRESSURE: 1203800 415.891 12.0499 227.498 111.745 619.293 -186.778 134.212 -173.787 -1185.35 PRESSAVG: 1203800 448.286 3.77855 161.937 3.77855 730.249 -103.465 150.416 -109.385 -1162.37 GPRESSAVG: 1203800 435.841 1.30829 166.6 3.77521 730.822 -104.345 154.157 -108.726 -1166.76 ENERGY: 1203800 6509.0819 12078.4219 4966.4425 261.4540 -113367.2076 1211.1746 3.2218 0.0000 35183.0104 -53154.4004 308.2517 -88337.4108 -52970.3856 308.9296 -12467.5013 -50.0548 456730.9230 5.3898 -0.0325 SMD 1203900 -14.5321 -8.23692 -7.04858 0 -0 134.643 PRESSURE: 1203900 -12051.7 86.1611 403.284 86.1611 -11769.5 -45.5755 389.579 -55.3681 -13740.6 GPRESSURE: 1203900 561.483 172.627 185.735 -27.3832 728.922 -82.772 218.374 -66.4324 -1569.53 PRESSAVG: 1203900 560.524 -44.4941 283.463 -44.4941 651.729 -35.3514 268.688 -48.0922 -1208.21 GPRESSAVG: 1203900 555.837 -38.4586 285.584 -32.031 655.431 -40.9301 270.38 -41.3679 -1209.01 ENERGY: 1203900 6386.1141 12259.0824 4961.1181 224.0164 -113472.1924 1323.1549 4.1844 0.0000 35140.7518 -53173.7702 307.8814 -88314.5220 -52985.0098 308.6421 -12520.6210 -93.0425 456139.3625 1.3466 0.7540 SMD 1204000 -14.8398 -8.36468 -6.53899 0 0 -42.7346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1204000 -12460.6 -22.4285 77.2436 -22.4285 -12564.8 131.089 63.1498 128.856 -13338.4 GPRESSURE: 1204000 19.3302 87.9188 184.236 91.3256 -20.4653 267.171 59.8139 82.1704 -1462.61 PRESSAVG: 1204000 594.893 44.5552 136.648 44.5552 614.427 -43.5672 122.64 -49.7263 -1153.24 GPRESSAVG: 1204000 597.199 33.1362 130.312 43.3054 616.168 -37.481 129.739 -54.8242 -1158.14 TIMING: 1204000 CPU: 27486.7, 0.0229761/step Wall: 27486.7, 0.0229761/step, 30.6093 hours remaining, 176.277344 MB of memory 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 6411.6503 12197.7633 5000.6711 247.8446 -113265.2040 991.8065 4.5497 0.0000 35284.7558 -53126.1627 309.1431 -88410.9185 -52936.6135 309.0705 -12787.9385 -487.9148 457314.0105 18.6947 18.4080 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 -14.3178 -8.19003 -6.57925 0 0 -29.0957 PRESSURE: 1204100 -11991.8 -263.521 174.709 -263.521 -11227.8 7.38831 160.413 11.4334 -13143.2 GPRESSURE: 1204100 504.25 -128.907 130.071 -301.432 838.06 -82.111 73.2123 -0.136329 -1017.64 PRESSAVG: 1204100 490.661 -76.4089 107.632 -76.4089 660.084 66.2311 93.3786 67.0672 -1136.15 GPRESSAVG: 1204100 490.391 -66.9006 103.504 -76.1344 642.447 69.6516 85.8184 63.0615 -1127.79 ENERGY: 1204100 6426.6022 12238.1413 4969.4350 243.9798 -113599.8234 1524.8946 3.8441 0.0000 34964.2119 -53228.7145 306.3347 -88192.9264 -53043.9065 308.0639 -12120.9355 108.2222 456410.4847 4.8655 1.6816 SMD 1204200 -14.04 -8.01254 -7.01262 0 -0 121.109 PRESSURE: 1204200 -11825 159.735 140.377 159.735 -10922.9 -3.66865 123.124 -0.0492084 -13205.6 GPRESSURE: 1204200 596.975 52.8432 147.098 -13.1115 1093.42 -3.96774 118.541 -136.823 -946.608 PRESSAVG: 1204200 484.497 -41.3538 59.229 -41.3538 701.652 -26.2337 41.2376 -24.0644 -1329.57 GPRESSAVG: 1204200 481.331 -42.7532 68.2415 -53.0896 706.985 -34.3919 41.264 -23.863 -1331.43 ENERGY: 1204200 6447.0785 12060.7535 4990.6617 233.6595 -113640.9312 1511.7777 2.7681 0.0000 35050.0685 -53344.1637 307.0869 -88394.2322 -53161.4498 307.9430 -11984.5308 247.9288 456005.9274 -47.8055 -47.7049 LDB: ============= START OF LOAD BALANCING ============== 27500.1 LDB: ============== END OF LOAD BALANCING =============== 27500.1 SMD 1204300 -14.7627 -7.92102 -6.7385 0 -0 25.533 PRESSURE: 1204300 -12037.5 134.92 549.626 134.92 -11545.9 74.1431 540.288 75.7661 -13143.9 GPRESSURE: 1204300 431.429 -128.978 385.535 -4.13779 415.173 75.881 397.798 62.3066 -1176.18 PRESSAVG: 1204300 410.059 102.851 154.098 102.851 714.197 13.5676 141.165 16.0403 -1114.96 GPRESSAVG: 1204300 414.722 110.071 150.793 97.8191 730.124 24.4915 132.198 17.0142 -1114.61 ENERGY: 1204300 6406.9805 12148.6914 4951.6201 245.7038 -113747.6148 1494.9011 1.8206 0.0000 35130.2847 -53367.6125 307.7897 -88497.8973 -53179.0720 307.1182 -12242.4238 -109.8588 456354.9919 3.0984 10.0777 LDB: ============= START OF LOAD BALANCING ============== 27502.4 LDB: TIME 27502.4 LOAD: AVG 1.56173 MAX 1.61361 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28291 LDB: TIME 27502.4 LOAD: AVG 1.56173 MAX 1.61361 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28291 LDB: ============== END OF LOAD BALANCING =============== 27502.4 SMD 1204400 -14.524 -8.64156 -6.96183 0 -0 102.772 PRESSURE: 1204400 -12073.8 -109.247 -13.6712 -109.247 -11600.7 419.424 -25.5648 416.042 -13465.9 GPRESSURE: 1204400 269.525 -95.0311 -147.747 -197.842 570.411 84.8561 -158.827 208.823 -1396.14 PRESSAVG: 1204400 432.585 -20.533 39.2159 -20.533 767.011 -31.1 30.4199 -30.9998 -1105.57 GPRESSAVG: 1204400 432.122 -32.5962 35.3121 -4.70647 767.288 -32.5318 44.7717 -40.6775 -1103.24 ENERGY: 1204400 6322.1615 12216.5337 4975.8510 246.8614 -113402.3831 1312.5006 2.0440 0.0000 35022.0621 -53304.3688 306.8415 -88326.4309 -53114.5396 307.4801 -12380.1167 -185.4013 457007.9629 31.3426 32.0575 SMD 1204500 -14.3614 -9.11892 -7.01991 0 -0 122.598 PRESSURE: 1204500 -11843.1 40.2471 586.217 40.2471 -11628.4 114.472 570.793 110.178 -13647.5 GPRESSURE: 1204500 533.78 30.722 266.436 4.80532 924.15 45.0058 255.943 66.0115 -1426.96 PRESSAVG: 1204500 375.241 22.5581 115.978 22.5581 824.708 61.0149 101.674 56.8984 -1218.52 GPRESSAVG: 1204500 369.754 24.4874 120.112 29.5007 818.229 55.1736 103.756 72.9971 -1224.39 ENERGY: 1204500 6331.9810 12203.4756 4898.7260 229.4002 -113419.4569 1308.1154 2.3901 0.0000 35111.3312 -53334.0375 307.6236 -88445.3687 -53149.0076 307.6781 -12372.9654 10.3247 457253.1687 -6.1917 -12.1366 SMD 1204600 -14.3881 -8.71585 -6.58227 0 0 -29.7829 PRESSURE: 1204600 -11686.7 49.8009 -75.3175 49.8009 -11510.8 275.029 -88.3291 264.545 -12787.1 GPRESSURE: 1204600 705.945 161.13 -126.1 -18.1334 989.577 149.961 -87.9997 46.6934 -999.239 PRESSAVG: 1204600 492.123 31.0467 1.68263 31.0467 765.976 -39.1454 -13.7086 -46.2826 -1223.36 GPRESSAVG: 1204600 496.685 35.2816 5.44293 15.9155 763.088 -33.9066 -16.5247 -57.6224 -1226.94 ENERGY: 1204600 6426.6082 12200.3688 4935.0004 258.1572 -113488.6261 1370.5360 4.0166 0.0000 35036.5485 -53257.3903 306.9684 -88293.9388 -53075.0958 307.6986 -11994.8846 232.0943 456703.8797 11.5789 10.9431 SMD 1204700 -14.5434 -8.34451 -6.46592 0 0 -70.5491 PRESSURE: 1204700 -11710 226.742 76.496 226.742 -11551 225.893 67.9687 213.517 -13381.3 GPRESSURE: 1204700 433.581 275.769 16.1643 162.142 656.528 127.873 170.632 48.5255 -1381.46 PRESSAVG: 1204700 462.925 207.702 48.8351 207.702 788.684 117.911 40.9822 105.995 -1267.22 GPRESSAVG: 1204700 460.061 201.546 48.1297 210.832 784.315 119.362 37.6152 97.5863 -1263.36 ENERGY: 1204700 6393.4279 12194.6414 4936.3997 236.8119 -113555.4384 1239.4926 3.3567 0.0000 35251.9916 -53299.3166 308.8560 -88551.3082 -53112.6552 308.3552 -12214.0855 -97.1177 456316.4867 -5.2051 -6.3270 SMD 1204800 -14.56 -8.56369 -6.57185 0 0 -34.0984 PRESSURE: 1204800 -11553.8 90.6728 501.182 90.6728 -11026 196.976 491.975 189.07 -13234.4 GPRESSURE: 1204800 674.946 46.9339 328.14 -117.22 1091.89 183.894 330.188 153.926 -1125.78 PRESSAVG: 1204800 517.317 83.0388 170.039 83.0388 730.342 37.4225 161.22 24.6713 -1253.14 GPRESSAVG: 1204800 525.73 88.7164 163.694 88.2633 729.678 37.4599 160.023 37.297 -1252.65 ENERGY: 1204800 6353.3442 12231.9536 4944.0652 248.8151 -113768.7211 1461.9931 2.9719 0.0000 35176.0269 -53349.5510 308.1905 -88525.5779 -53161.6708 308.0561 -11938.0835 213.6868 456373.4223 -1.8268 0.9206 SMD 1204900 -14.6168 -8.61633 -6.36525 0 0 -106.215 PRESSURE: 1204900 -11690.9 70.0055 310.983 70.0055 -12096.8 -54.3483 301.929 -62.0146 -13165.8 GPRESSURE: 1204900 498.606 146.774 326.294 -0.754411 106.027 21.65 366.396 -186.736 -1602.88 PRESSAVG: 1204900 532.033 77.7001 74.8213 77.7001 745.393 66.2957 64.0459 61.3432 -1226.75 GPRESSAVG: 1204900 527.265 76.6733 85.6933 69.8244 750.975 50.8193 55.2724 62.8259 -1230.14 ENERGY: 1204900 6477.8497 12123.4476 4929.8897 239.5706 -113211.1374 919.3778 1.9174 0.0000 35173.9200 -53345.1646 308.1720 -88519.0846 -53160.7268 308.4954 -12317.8203 -332.7476 456777.0862 16.8909 16.0329 SMD 1205000 -14.5367 -8.34249 -6.79345 0 -0 42.1904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1205000 -11330.7 135.811 160.945 135.811 -11272.4 172.633 152.737 163.589 -12859 GPRESSURE: 1205000 767.56 27.6353 221.646 166.353 723.192 230.096 336.108 319.321 -1084.02 PRESSAVG: 1205000 731.773 9.517 122.537 9.517 542.031 67.3642 117.132 56.5193 -1285.53 GPRESSAVG: 1205000 727.165 -0.521804 112.524 17.3046 541.734 74.779 130.831 50.414 -1283.51 TIMING: 1205000 CPU: 27509.6, 0.0228911/step Wall: 27509.6, 0.0228911/step, 30.4897 hours remaining, 176.277344 MB of memory 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 6450.9385 12109.7555 4903.0075 241.8750 -113290.1793 1147.5063 2.3809 0.0000 35089.4739 -53345.2418 307.4321 -88434.7157 -53162.3925 307.5484 -11820.7042 135.5785 456984.6294 -3.9075 -4.8696 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 -14.8434 -8.30719 -6.85914 0 -0 64.6629 PRESSURE: 1205100 -11623 28.8022 227.433 28.8022 -11201 -531.431 217.204 -532.461 -13225 GPRESSURE: 1205100 749.354 -155.814 32.4093 12.5307 790.737 -241.809 65.1146 -186.032 -1171.3 PRESSAVG: 1205100 400.141 -8.55065 84.9111 -8.55065 725.71 33.9723 75.3187 28.5491 -1185.55 GPRESSAVG: 1205100 405.797 -6.12709 87.4925 -10.033 730.706 33.7645 69.9842 35.6348 -1177.19 ENERGY: 1205100 6425.5453 12108.3018 4892.0319 255.0276 -113599.1759 1454.5886 0.9112 0.0000 35111.5115 -53351.2580 307.6252 -88462.7695 -53171.3219 307.8736 -12016.3320 122.9289 456315.5528 -19.8999 -13.5631 SMD 1205200 -14.5375 -8.38106 -6.55224 0 0 -42.3005 PRESSURE: 1205200 -11617.4 -35.2375 248.586 -35.2375 -11312.2 -91.2063 246.583 -88.1226 -13341.9 GPRESSURE: 1205200 700.897 -65.4977 206.548 -35.7998 818.753 90.4198 96.8587 190.768 -1306.99 PRESSAVG: 1205200 551.179 -13.7054 146.354 -13.7054 690.614 53.3509 137.901 55.6008 -1215.99 GPRESSAVG: 1205200 556.342 -14.269 149.572 -5.40274 689.485 61.6934 131.668 50.2175 -1227.14 ENERGY: 1205200 6295.5363 12267.6338 4917.6366 247.9999 -113438.6237 1220.0360 1.0394 0.0000 35207.5838 -53281.1579 308.4670 -88488.7417 -53087.9944 308.5763 -12090.4972 70.8877 456803.8088 8.6019 6.2277 SMD 1205300 -13.7383 -8.36836 -6.62062 0 0 -18.8925 PRESSURE: 1205300 -12316.3 46.7591 158.563 46.7591 -11641.5 -127.805 150.879 -128.278 -13269.1 GPRESSURE: 1205300 311.568 80.2326 2.71326 36.5192 811.736 -4.55117 118.62 -18.8989 -1145.16 PRESSAVG: 1205300 520.275 -64.8658 169.219 -64.8658 753.444 -11.4967 169.241 -11.0297 -1315.19 GPRESSAVG: 1205300 516.783 -57.6249 168.483 -76.7626 748.884 -12.8874 172.557 -7.93018 -1305.63 ENERGY: 1205300 6344.0378 12278.4981 4988.2052 254.0522 -113526.6573 1280.2633 1.4281 0.0000 35111.0092 -53269.1634 307.6208 -88380.1726 -53076.7362 308.0554 -12408.9783 -7.2868 456481.5079 -13.8247 -13.3223 SMD 1205400 -14.0976 -8.28016 -6.49931 0 0 -61.3806 PRESSURE: 1205400 -11456.4 -49.8217 454.504 -49.8217 -11587.4 -329.586 443.038 -330.558 -13105.3 GPRESSURE: 1205400 1032.01 -126.572 242.857 81.7042 903.404 -164.897 303.994 -146.044 -797.295 PRESSAVG: 1205400 576.537 -38.3684 81.0317 -38.3684 664.148 -94.2081 69.4233 -94.7319 -1188.26 GPRESSAVG: 1205400 573.287 -40.2647 74.5643 -38.4528 668.992 -106.281 79.59 -93.3543 -1189.73 ENERGY: 1205400 6430.2399 12148.6670 4975.8441 238.5132 -113583.6347 1355.2622 1.9596 0.0000 35205.0737 -53228.0750 308.4450 -88433.1487 -53044.0748 308.2598 -12049.6877 379.3747 455288.5824 17.4763 17.5182 SMD 1205500 -13.764 -8.61205 -6.60757 0 0 -24.1184 PRESSURE: 1205500 -11771 -48.3411 401.746 -48.3411 -11626.7 -55.554 400.309 -63.819 -14034.3 GPRESSURE: 1205500 159.09 -106.477 382.365 86.1894 357.813 213.057 439.503 57.9431 -1690.58 PRESSAVG: 1205500 510.97 -41.1215 242.627 -41.1215 661.654 -34.085 236.86 -39.6151 -1204.98 GPRESSAVG: 1205500 514.628 -39.4655 245.66 -44.8248 653.328 -23.4715 231.066 -49.6368 -1210.82 ENERGY: 1205500 6489.8568 12122.5683 4951.0434 235.7969 -112973.5524 982.4545 1.8766 0.0000 35016.9830 -53172.9729 306.7970 -88189.9559 -52986.3827 308.2442 -12477.3302 -391.2272 457230.8868 -10.7843 -14.2865 SMD 1205600 -14.076 -8.6272 -6.69976 0 -0 7.55906 PRESSURE: 1205600 -11962.9 -140.472 429.901 -140.472 -11471.2 49.3359 429.629 29.7721 -13858.6 GPRESSURE: 1205600 343.323 -130.311 433.097 -128.503 588.306 9.97704 387.072 -20.0252 -1689.47 PRESSAVG: 1205600 601.348 -48.9188 270.521 -48.9188 758.283 -21.9959 269.318 -32.3083 -1318.27 GPRESSAVG: 1205600 590.54 -55.5704 269.375 -44.2006 761.522 -23.5491 281.203 -27.3688 -1316 ENERGY: 1205600 6417.0405 12204.0510 4905.7868 254.3533 -113322.1128 1240.0321 1.4375 0.0000 35202.8112 -53096.6004 308.4251 -88299.4116 -52922.7099 308.5846 -12430.9160 -252.6125 457190.9266 13.7876 12.0216 SMD 1205700 -14.3485 -8.08963 -6.77402 0 -0 33.0087 PRESSURE: 1205700 -11587.7 -13.4944 571.587 -13.4944 -11071.9 3.14174 563.757 -16.5267 -12887.4 GPRESSURE: 1205700 947.936 25.8626 346.236 -25.3556 946.11 -39.2231 134.898 -179.848 -745.91 PRESSAVG: 1205700 611.54 32.6682 246.441 32.6682 806.472 -53.8361 243.911 -71.6621 -1360.24 GPRESSAVG: 1205700 622.841 27.6883 243.498 38.0044 812.97 -56.6206 235.883 -67.3602 -1355.02 ENERGY: 1205700 6400.2779 12288.9578 4945.9776 252.2493 -113479.9525 1384.7730 2.1966 0.0000 34976.0801 -53229.4401 306.4387 -88205.5202 -53042.0408 308.5281 -11848.9880 382.7120 455851.9031 19.2576 26.9288 SMD 1205800 -14.2998 -8.19362 -6.73113 0 -0 17.7617 PRESSURE: 1205800 -11314.5 -52.7503 415.764 -52.7503 -10568.7 380.052 413.31 351.729 -13378.3 GPRESSURE: 1205800 1058.88 -41.7562 214.462 40.7562 1160.73 95.6966 144.656 122.333 -1181.56 PRESSAVG: 1205800 651.79 -162.047 271.196 -162.047 679.454 83.393 264.967 59.2643 -1416.19 GPRESSAVG: 1205800 654.486 -148.466 271.39 -156.599 673.155 84.0516 240.843 52.2458 -1427.39 ENERGY: 1205800 6389.0650 12236.0040 4926.9323 261.0623 -113783.8868 1670.5796 2.4759 0.0000 35093.5723 -53204.1954 307.4681 -88297.7677 -53018.9829 308.1667 -11753.8445 346.0153 455468.2349 -28.3138 -33.2492 SMD 1205900 -13.9474 -8.84401 -6.19389 0 0 -169.218 PRESSURE: 1205900 -11231.9 -282.325 578.336 -282.325 -11136.8 324.518 579.439 298.19 -14062 GPRESSURE: 1205900 881.639 -74.7618 183.357 -272.893 744.718 83.564 257.238 36.2966 -1622.19 PRESSAVG: 1205900 669.433 -112.986 322.431 -112.986 757.681 39.2404 323.316 11.4523 -1340.21 GPRESSAVG: 1205900 664.962 -122.413 327.751 -111.533 752.61 33.5446 338.31 23.3179 -1331.11 ENERGY: 1205900 6369.7749 12039.4947 4906.3825 238.9189 -113502.1468 1274.1137 3.3829 0.0000 35475.4638 -53194.6154 310.8140 -88670.0792 -53004.5144 308.5607 -12143.5735 1.3904 456760.3724 28.9672 28.8196 SMD 1206000 -13.8904 -8.306 -6.17949 0 0 -174.57 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1206000 -11454.6 -149.446 478.606 -149.446 -11485.8 75.6278 475.425 56.0614 -14342.3 GPRESSURE: 1206000 328.85 -74.3275 310.434 55.7166 752.044 78.3944 345.394 -3.13282 -1963.91 PRESSAVG: 1206000 725.213 -90.8625 281.606 -90.8625 691.732 -13.9473 282.198 -39.0796 -1531.4 GPRESSAVG: 1206000 718.422 -88.5136 272.228 -93.2211 701.93 0.956396 295.019 -47.8467 -1526.97 TIMING: 1206000 CPU: 27532.5, 0.0228819/step Wall: 27532.5, 0.0228819/step, 30.4711 hours remaining, 176.277344 MB of memory 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 6381.9965 12135.2401 4949.0571 250.6716 -113381.2725 1252.3812 3.6280 0.0000 35239.7036 -53168.5944 308.7484 -88408.2979 -52970.2827 308.8106 -12427.5972 -294.3389 456236.5731 -38.1513 -35.5386 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 -14.1999 -8.25026 -6.39371 0 0 -100.498 PRESSURE: 1206100 -11123.8 -500.149 300.618 -500.149 -11049.7 -81.1508 298.923 -101.334 -13526.7 GPRESSURE: 1206100 888.702 -245.603 317.419 -356.658 803.391 -75.962 86.1622 -89.0591 -1100.67 PRESSAVG: 1206100 666.696 -80.7667 352.141 -80.7667 887.663 45.7873 347.772 27.1508 -1477.53 GPRESSAVG: 1206100 675.581 -75.8782 359.285 -95.6476 883.229 42.1715 331.817 35.4889 -1478.46 ENERGY: 1206100 6372.2930 12269.7681 4916.9148 249.8449 -113349.1600 1328.9615 2.3014 0.0000 35192.5567 -53016.5195 308.3353 -88209.0762 -52834.4512 308.8855 -11900.0760 197.1398 456094.7190 25.6095 26.7818 SMD 1206200 -14.3967 -8.52025 -6.87342 0 -0 65.8025 PRESSURE: 1206200 -12096.8 -198.382 416.363 -198.382 -11742.1 102.636 417.003 83.9938 -14283.3 GPRESSURE: 1206200 248.162 -47.5131 258.587 -51.7531 541.548 67.8635 255.693 119.073 -1723.19 PRESSAVG: 1206200 577.11 -149.041 175.968 -149.041 792.27 54.5062 178.066 34.4505 -1533.34 GPRESSAVG: 1206200 580.432 -151.406 176.077 -140.502 791.619 53.9528 185.12 32.4421 -1543.97 ENERGY: 1206200 6355.0128 12109.5902 5016.5366 249.0585 -113292.0609 1162.3275 2.7066 0.0000 35342.2877 -53054.5408 309.6471 -88396.8285 -52866.1309 309.7391 -12707.3850 -311.1590 457143.3708 -54.6538 -57.3077 SMD 1206300 -14.4548 -8.52319 -7.04482 0 -0 124.999 PRESSURE: 1206300 -11722 -470.599 117.07 -470.599 -11772.9 82.802 112.593 49.671 -14362.1 GPRESSURE: 1206300 543.693 -135.275 -126.95 -219.229 471.565 125.33 -46.0528 80.7562 -1744.84 PRESSAVG: 1206300 727.965 -129.457 308.633 -129.457 859.444 6.67249 306.163 -21.3432 -1554.93 GPRESSAVG: 1206300 714.171 -124.892 300.608 -136.726 868.559 2.2739 309.227 -22.1859 -1547.14 ENERGY: 1206300 6410.8700 12420.2123 4988.7287 232.1685 -113220.3659 1077.4185 4.6226 0.0000 35031.0504 -53055.2950 306.9203 -88086.3453 -52880.1137 308.9037 -12618.9873 -243.1953 457067.6437 10.8275 11.8634 SMD 1206400 -14.4082 -8.50758 -6.55652 0 0 -44.9812 PRESSURE: 1206400 -12007.2 -443.342 215.689 -443.342 -11470.3 366.981 224.41 334.128 -13517.4 GPRESSURE: 1206400 437.578 -144.561 56.8823 -247.466 803.36 148.615 100.16 117.465 -1289.16 PRESSAVG: 1206400 610.515 -181.965 135.19 -181.965 809.201 -6.98339 136.802 -41.6226 -1372.36 GPRESSAVG: 1206400 618.584 -194.42 140.557 -176.719 790.353 -3.05116 138.469 -45.1487 -1376.41 ENERGY: 1206400 6396.8418 12215.1824 4951.8908 250.8706 -113032.6586 1070.5598 3.8250 0.0000 35042.3323 -53101.1559 307.0191 -88143.4883 -52920.1854 308.5405 -12331.6283 -16.0742 456861.0852 15.7847 10.8436 SMD 1206500 -14.4921 -8.10872 -6.56047 0 0 -43.9552 PRESSURE: 1206500 -11274 -175.263 181.24 -175.263 -11387.1 277.44 182.553 241.56 -13254.5 GPRESSURE: 1206500 670.328 -96.653 167.481 -107.608 777.235 97.5336 102.664 72.8531 -1135.97 PRESSAVG: 1206500 617.444 -79.7153 176.223 -79.7153 668.441 -22.3942 178.832 -56.9509 -1404.49 GPRESSAVG: 1206500 618.276 -73.0809 183.72 -75.1042 664.009 -19.1846 181.255 -58.7691 -1401.45 ENERGY: 1206500 6404.7714 12243.4255 5012.8637 243.4001 -113346.8986 1262.8398 3.2103 0.0000 35051.1961 -53125.1915 307.0968 -88176.3876 -52947.6638 307.6739 -11971.8554 103.8639 455043.4455 -39.5347 -39.7232 SMD 1206600 -14.919 -7.66566 -6.97018 0 -0 98.0266 PRESSURE: 1206600 -10955.5 -178.396 102.996 -178.396 -11021.5 -7.48889 100.956 -35.8252 -13404.2 GPRESSURE: 1206600 938.043 -183.847 122.399 -43.4951 876.302 -43.7589 45.1569 -215.12 -1378.43 PRESSAVG: 1206600 782.019 -69.9767 -22.5213 -69.9767 744.285 -25.1645 -24.2 -55.6857 -1515.84 GPRESSAVG: 1206600 777.778 -80.0684 -23.2118 -75.8738 755.087 -31.971 -26.7566 -43.6405 -1514.85 ENERGY: 1206600 6486.4811 12211.5803 4980.3505 242.0928 -113386.3725 1157.2843 2.3762 0.0000 35094.7801 -53211.4271 307.4786 -88306.2072 -53030.1265 308.3954 -11793.7194 145.3050 454876.6869 3.4886 6.0065 SMD 1206700 -14.7924 -8.18432 -7.05096 0 -0 125.745 PRESSURE: 1206700 -11382.1 -399.612 -231.343 -399.612 -10933.6 -9.80744 -226.231 -25.678 -13798 GPRESSURE: 1206700 633.992 -99.2567 -73.697 -199.888 1080.65 13.3203 110.162 -52.926 -1536.46 PRESSAVG: 1206700 673.767 -44.8804 66.9062 -44.8804 843.832 66.2975 70.0334 44.9624 -1480.62 GPRESSAVG: 1206700 676.45 -31.9976 75.6229 -41.2384 848.244 74.9262 70.0909 40.4237 -1481.16 ENERGY: 1206700 6340.3165 12284.5117 5012.0129 259.8378 -113742.8282 1336.3057 0.7834 0.0000 35221.1396 -53287.9205 308.5857 -88509.0601 -53098.7921 308.6361 -12037.8988 59.3918 455846.4546 12.3259 14.5108 SMD 1206800 -14.3469 -8.16189 -6.51799 0 0 -59.7549 PRESSURE: 1206800 -11772.6 -157.623 -142.956 -157.623 -11958.2 -0.102292 -138.88 -14.9585 -14038.2 GPRESSURE: 1206800 410.653 -70.3166 32.5682 -162.819 421.03 -129.533 178.111 -130.664 -1932.67 PRESSAVG: 1206800 742.229 -90.6128 47.7424 -90.6128 758.095 118.584 52.036 100.434 -1446.64 GPRESSAVG: 1206800 740.418 -86.9458 39.4625 -89.0149 758.988 109.011 48.1097 102.682 -1445.18 ENERGY: 1206800 6382.2000 12198.7639 5005.8235 247.1554 -113312.0543 1105.1264 0.5283 0.0000 35126.0158 -53246.4408 307.7523 -88372.4566 -53059.2565 308.5839 -12589.6533 -366.9942 456434.0763 17.8949 18.0762 SMD 1206900 -14.0681 -8.42323 -6.73537 0 -0 15.4151 PRESSURE: 1206900 -11424.8 -209.618 84.8109 -209.618 -10979.2 104.342 92.286 97.2745 -13953.7 GPRESSURE: 1206900 1014.44 -5.27002 254.557 -206.472 1107.9 20.9289 248.395 -35.293 -1388.86 PRESSAVG: 1206900 769.028 -25.3679 89.169 -25.3679 745.941 -59.676 93.2668 -69.8254 -1502.47 GPRESSAVG: 1206900 771.217 -28.9994 83.675 -32.125 749.797 -60.7524 99.0818 -71.0036 -1498.48 ENERGY: 1206900 6258.9548 12173.5531 4989.9622 253.1134 -113534.8584 1280.2322 0.9116 0.0000 35374.3980 -53203.7331 309.9285 -88578.1311 -53014.3190 307.8608 -12119.2406 244.4955 455804.4162 4.1667 7.5111 SMD 1207000 -14.4323 -8.33162 -6.55764 0 0 -46.6743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1207000 -11544.3 -245.745 -75.9938 -245.745 -11676.3 -135.941 -74.5808 -142.431 -13787.6 GPRESSURE: 1207000 781.282 -216.407 -46.4453 -158.883 434.23 -107.379 -33.5812 -45.4656 -1595.58 PRESSAVG: 1207000 625.596 -35.6836 123.772 -35.6836 759.757 59.7134 128.901 53.1952 -1404.52 GPRESSAVG: 1207000 630.907 -31.8307 115.554 -40.1346 756.26 61.2877 127.43 46.7874 -1406.59 TIMING: 1207000 CPU: 27555.4, 0.0228912/step Wall: 27555.4, 0.0228912/step, 30.4771 hours remaining, 176.277344 MB of memory 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 6348.7954 12210.0830 5029.2816 256.1948 -113398.6263 1162.2741 1.2807 0.0000 35165.2700 -53225.4468 308.0962 -88390.7168 -53043.7549 308.6857 -12336.0527 -126.6903 455207.0956 -6.3891 -6.4748 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 -14.7736 -8.56037 -6.65083 0 0 -14.6487 PRESSURE: 1207100 -11504.6 -597.546 -10.4387 -597.546 -11793.8 76.0739 -6.38771 61.5836 -13698.2 GPRESSURE: 1207100 969.429 -316.435 -42.3898 -288.907 643.07 119.579 -32.1481 -125.633 -1335.32 PRESSAVG: 1207100 736.941 -122.333 105.915 -122.333 705.797 -31.5934 105.225 -41.1922 -1527.44 GPRESSAVG: 1207100 737.039 -119.637 116.102 -126.53 702.244 -27.5523 101.594 -39.5488 -1527.59 ENERGY: 1207100 6388.7505 12220.4511 5036.0786 251.1500 -113242.6569 1202.2305 1.9488 0.0000 34940.4475 -53201.5999 306.1265 -88142.0475 -53016.1085 308.5758 -12332.2112 92.3925 454596.1626 -28.2352 -29.4355 SMD 1207200 -14.7476 -8.58709 -6.70577 0 -0 4.08834 PRESSURE: 1207200 -11405 87.7692 285.146 87.7692 -10851.1 -84.7017 285.161 -102.016 -13236.2 GPRESSURE: 1207200 975.199 24.2902 190.658 29.8611 1000.93 -10.0763 185.107 -98.3469 -1169.87 PRESSAVG: 1207200 635.826 -117.557 68.9263 -117.557 802.075 110.601 70.4205 92.3497 -1482.82 GPRESSAVG: 1207200 632.034 -128.514 63.3467 -110.199 795.572 110.425 69.0178 91.8262 -1485.67 ENERGY: 1207200 6356.7122 12199.3450 4996.4962 250.7846 -113470.4901 1319.4801 2.3753 0.0000 35086.9362 -53258.3606 307.4099 -88345.2968 -53070.5247 308.4200 -11830.7433 268.7530 455171.0802 -14.9724 -19.3559 SMD 1207300 -14.7478 -8.3398 -6.64296 0 0 -18.0792 PRESSURE: 1207300 -11467.2 469.26 -8.28347 469.26 -11793.1 -62.1793 -5.37933 -89.2679 -14027.9 GPRESSURE: 1207300 627.9 395.47 37.9062 133.668 342.577 6.87723 -27.1703 71.137 -1935.3 PRESSAVG: 1207300 776.292 35.1479 57.8045 35.1479 624.074 162.423 61.281 140.475 -1409.57 GPRESSAVG: 1207300 775.171 42.644 65.3034 30.6128 639.622 164.237 72.6258 130.724 -1403.79 ENERGY: 1207300 6369.8225 11988.3331 5005.5526 264.1715 -113655.7870 1331.0448 2.9361 0.0000 35374.3392 -53319.5873 309.9280 -88693.9265 -53128.8123 308.7745 -12429.3998 -321.6076 456211.1415 -3.0695 3.6683 SMD 1207400 -13.634 -8.48746 -6.58846 0 0 -37.3594 PRESSURE: 1207400 -11942.1 -217.132 94.4458 -217.132 -11365.4 283.218 95.533 263.236 -13891.5 GPRESSURE: 1207400 437.225 -126.342 -29.2312 -279.235 895.239 338.135 126.998 22.7827 -1369.39 PRESSAVG: 1207400 705.708 -64.1048 108.199 -64.1048 817.404 -39.6326 111.306 -62.2311 -1469.75 GPRESSAVG: 1207400 700.262 -70.3403 102.737 -61.3057 814.563 -48.3163 109.125 -54.8919 -1468.09 ENERGY: 1207400 6421.2841 12210.6585 4925.7623 260.1131 -113827.4150 1446.1688 3.0340 0.0000 35215.3836 -53345.0107 308.5353 -88560.3943 -53153.9362 309.6218 -12399.6627 -12.3095 455854.7696 17.7885 15.5777 SMD 1207500 -13.1596 -8.55237 -6.32042 0 0 -130.822 PRESSURE: 1207500 -11749.8 270.764 157.596 270.764 -11748 122.964 160.891 103.753 -13860.3 GPRESSURE: 1207500 437.533 162.387 -57.6282 185.625 438.442 33.4386 -40.3616 98.1529 -1680.66 PRESSAVG: 1207500 709.468 9.3464 87.7621 9.3464 779.046 101.479 91.498 81.494 -1538.27 GPRESSAVG: 1207500 715.656 20.4531 93.3917 7.77022 782.346 109.052 92.5759 87.2022 -1540.59 ENERGY: 1207500 6412.2625 12190.9030 5019.7321 252.4327 -113295.6387 1130.0604 3.6460 0.0000 35074.8126 -53211.7895 307.3037 -88286.6020 -53024.1901 308.3506 -12452.6948 -268.2293 456154.0010 -16.5842 -14.1945 SMD 1207600 -13.3342 -8.49577 -6.35273 0 0 -119.946 PRESSURE: 1207600 -11915.1 -303.996 250.851 -303.996 -11559.1 -143.003 252.994 -156.684 -13296.5 GPRESSURE: 1207600 539.83 -182.857 222.537 -67.5035 697.827 -295.963 276.023 -101.899 -999.086 PRESSAVG: 1207600 611.37 -89.6915 15.081 -89.6915 706.143 54.2774 19.6761 40.2442 -1339.4 GPRESSAVG: 1207600 622.581 -96.8779 22.0287 -83.6538 697.423 55.4067 18.4862 29.0804 -1342.54 ENERGY: 1207600 6414.5789 12224.3071 4959.1677 252.4620 -113604.9042 1324.4079 2.0895 0.0000 35198.3164 -53229.5748 308.3858 -88427.8912 -53046.7622 308.4065 -12256.9156 79.5238 455562.9217 -7.2942 -7.5110 SMD 1207700 -13.8532 -8.32529 -6.71985 0 -0 7.24348 PRESSURE: 1207700 -12107.9 -52.4844 -55.0996 -52.4844 -11958.3 -179.314 -48.2841 -187.074 -14057.8 GPRESSURE: 1207700 465.542 63.3901 66.0734 94.5213 386.577 -264.286 20.1776 -22.8951 -1823.84 PRESSAVG: 1207700 696.042 -108.014 117.018 -108.014 742.736 53.5782 121.413 40.8338 -1321.36 GPRESSAVG: 1207700 685.155 -110.588 106.559 -109.108 743.556 48.2076 127.459 52.6525 -1315.95 ENERGY: 1207700 6406.3707 12243.3031 4991.6527 249.2741 -113177.8902 969.6402 1.3244 0.0000 35097.0982 -53219.2268 307.4989 -88316.3250 -53032.9585 308.2006 -12707.9674 -323.9082 457142.4916 39.1388 37.5871 SMD 1207800 -14.5709 -8.38365 -6.9241 0 -0 77.8505 PRESSURE: 1207800 -11790.4 -304.795 -204.949 -304.795 -11244.9 -16.263 -203.018 -21.32 -13972.2 GPRESSURE: 1207800 693.147 -326.374 -165.176 -311.319 671.355 59.3746 -98.4178 -97.8322 -1832.27 PRESSAVG: 1207800 668.616 -163.019 96.7157 -163.019 776.005 108.587 99.3193 100.759 -1468.23 GPRESSAVG: 1207800 673.592 -166.012 101.445 -154.305 779.792 104.532 87.5081 97.1188 -1476.44 ENERGY: 1207800 6414.1792 12361.1333 5014.6077 243.4587 -113766.8517 1418.7783 1.3474 0.0000 35116.4265 -53196.9207 307.6683 -88313.3471 -53016.8016 308.6011 -12335.8522 -155.9227 456229.1929 -7.8696 -7.6860 SMD 1207900 -14.7317 -8.39341 -6.98822 0 -0 99.7796 PRESSURE: 1207900 -11403.9 -266.336 141.039 -266.336 -11212.7 64.7382 144.81 53.1741 -13395.7 GPRESSURE: 1207900 867.968 18.5792 36.2065 -139.81 780.457 -71.0598 175.812 20.9462 -1132.21 PRESSAVG: 1207900 735.762 -146.058 60.5566 -146.058 786.339 49.8775 64.3096 41.7831 -1525.46 GPRESSAVG: 1207900 729.207 -136.795 62.7703 -149.052 786.639 56.2121 58.9885 40.9053 -1526.66 ENERGY: 1207900 6313.3906 12265.6106 5017.5115 236.8170 -113908.6327 1567.3043 2.1411 0.0000 35334.7404 -53171.1171 309.5810 -88505.8575 -52982.7603 309.0805 -12004.0612 172.0709 455381.2652 -1.1186 -3.6043 SMD 1208000 -14.6138 -7.99813 -6.71462 0 -0 4.3829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1208000 -11176.2 -536.521 202.043 -536.521 -11444.8 379.266 204.807 365.748 -13031.4 GPRESSURE: 1208000 947.315 -272.747 377.858 -230.51 730.956 152.017 366.16 130.221 -760.601 PRESSAVG: 1208000 604.351 -213.883 82.4752 -213.883 782.411 82.1579 84.9167 68.4993 -1412.7 GPRESSAVG: 1208000 605.829 -211.881 63.7741 -212.295 780.078 78.1521 100.496 65.2597 -1405.58 TIMING: 1208000 CPU: 27578.1, 0.0227276/step Wall: 27578.1, 0.0227276/step, 30.2529 hours remaining, 176.277344 MB of memory 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 6367.5006 12287.3983 4994.6151 258.6243 -113787.3714 1478.1232 1.0318 0.0000 35260.6363 -53139.4418 308.9318 -88400.0780 -52949.4900 309.1772 -11884.1428 305.8900 455222.7476 -8.6459 -6.5592 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 -15.0526 -8.04814 -6.88038 0 -0 61.6217 PRESSURE: 1208100 -11789.5 -438.65 4.19174 -438.65 -11482.1 607.575 7.94226 602.214 -13346.5 GPRESSURE: 1208100 675.952 -324.564 283.415 -132.429 549.725 359.49 169.083 254.072 -1230.92 PRESSAVG: 1208100 668.48 -143.72 98.172 -143.72 622.427 143.671 100.135 132.089 -1300.94 GPRESSAVG: 1208100 675.259 -154.969 105.749 -148.355 618.274 145.843 90.2399 137.763 -1303.68 ENERGY: 1208100 6395.2121 12323.1850 4956.5711 249.9981 -113764.5013 1245.4707 0.6124 0.0000 35439.2179 -53154.2340 310.4964 -88593.4519 -52959.9506 309.1304 -12206.0290 -1.7492 456012.7788 -3.3431 -3.3808 SMD 1208200 -14.9081 -8.10593 -6.99919 0 -0 102.548 PRESSURE: 1208200 -12048.5 -251.627 92.6557 -251.627 -12102.4 252.4 92.2242 244.71 -13822.6 GPRESSURE: 1208200 293.636 -221.106 253.306 -136.032 125.209 193.599 313.256 281.831 -1701.12 PRESSAVG: 1208200 625.149 -193.146 177.865 -193.146 675.775 62.4439 180.234 52.8863 -1225.96 GPRESSAVG: 1208200 627.753 -188.964 189.117 -195.908 678.227 56.8877 182.195 67.3837 -1226.02 ENERGY: 1208200 6335.7298 12231.7876 5013.3301 258.7985 -113481.4328 1035.7673 0.5911 0.0000 35410.6482 -53194.7803 310.2461 -88605.4285 -53007.7627 309.3441 -12657.8333 -427.4233 456613.1319 24.9892 26.6520 LDB: ============= START OF LOAD BALANCING ============== 27591.4 LDB: ============== END OF LOAD BALANCING =============== 27591.4 SMD 1208300 -14.6512 -8.56466 -6.94703 0 -0 84.0814 PRESSURE: 1208300 -11473.8 -339.221 181.752 -339.221 -11358.4 94.2838 177.635 94.2278 -12915.8 GPRESSURE: 1208300 1006.81 -69.3021 339.086 -166.384 781.223 180.019 297.919 142.468 -854.371 PRESSAVG: 1208300 566.347 -156.539 144.57 -156.539 728.442 -4.71889 141.354 -8.93899 -1345.25 GPRESSAVG: 1208300 568.395 -148.636 135.109 -155.631 728.917 2.78805 128.998 -23.3236 -1345 ENERGY: 1208300 6334.1549 12296.7989 4995.8697 276.1556 -113811.3259 1445.7566 0.2616 0.0000 35347.1775 -53115.1511 309.6900 -88462.3286 -52931.0580 308.6904 -11915.9901 311.2205 454537.5212 -16.8189 -15.8954 LDB: ============= START OF LOAD BALANCING ============== 27593.6 LDB: TIME 27593.6 LOAD: AVG 1.55942 MAX 1.60539 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28051 LDB: TIME 27593.6 LOAD: AVG 1.55942 MAX 1.60539 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28051 LDB: ============== END OF LOAD BALANCING =============== 27593.6 SMD 1208400 -14.0157 -9.08331 -6.73699 0 -0 10.7644 PRESSURE: 1208400 -11856.9 -73.3467 7.72246 -73.3467 -11610.7 -181.841 9.2995 -184.172 -13407.7 GPRESSURE: 1208400 746.883 -135.371 75.1456 -93.8034 559.795 -192.876 213.72 -54.2456 -1142.08 PRESSAVG: 1208400 600.424 -109.984 89.903 -109.984 686.213 50.5005 87.6568 50.7477 -1357.47 GPRESSAVG: 1208400 605.599 -117.003 99.1001 -109.42 681.352 51.4086 90.3536 48.6674 -1352.73 ENERGY: 1208400 6421.4709 12323.7253 4979.5017 239.9587 -113488.3444 1218.3664 0.5420 0.0000 35287.3061 -53017.4733 309.1654 -88304.7795 -52832.7007 309.9225 -12291.7586 54.8656 455387.3416 -23.6118 -21.9264 SMD 1208500 -14.2901 -8.54527 -7.09016 0 -0 133.109 PRESSURE: 1208500 -11773.8 -250.388 201.761 -250.388 -11418.9 -347.082 199.165 -349.907 -13237.5 GPRESSURE: 1208500 850.15 -104.477 165.171 -122.292 756.804 -280.015 174.677 -206.459 -1157.03 PRESSAVG: 1208500 637.534 -105.536 159.354 -105.536 685.705 -126.953 156.322 -130.67 -1291.13 GPRESSAVG: 1208500 632.798 -109.292 157.048 -108.612 685.14 -127.088 152.068 -131.668 -1297.65 ENERGY: 1208500 6424.4844 12285.1997 5008.0337 227.5683 -113718.7433 1476.0771 1.9321 0.0000 35332.8546 -52962.5934 309.5645 -88295.4480 -52782.8151 309.7850 -12143.4078 149.9761 456827.2645 10.7019 6.7637 SMD 1208600 -14.6668 -7.86852 -6.66405 0 0 -15.2687 PRESSURE: 1208600 -11611.9 -247.083 362.946 -247.083 -11793.7 -172.323 361.54 -185.364 -13529 GPRESSURE: 1208600 612.358 42.2699 295.679 -107.212 569.98 -94.8145 338.922 -258.945 -1427.36 PRESSAVG: 1208600 608.366 -74.9189 124.37 -74.9189 679.044 -3.31367 122.82 -9.88391 -1300.6 GPRESSAVG: 1208600 592.504 -71.0153 132.417 -79.8348 684.062 -8.13395 120.646 -12.162 -1294.79 ENERGY: 1208600 6389.5849 12203.0359 4972.6575 245.5923 -113442.6957 1270.1389 2.5501 0.0000 35346.0374 -53013.0986 309.6800 -88359.1360 -52825.5719 308.9574 -12311.5562 -81.6753 456923.6790 -4.3973 -6.0739 SMD 1208700 -14.2708 -7.86177 -6.52594 0 0 -63.5932 PRESSURE: 1208700 -11399.5 -76.6019 -19.7543 -76.6019 -11431.6 113.088 -18.8806 99.8031 -13667.6 GPRESSURE: 1208700 813.258 -72.7628 193.79 -17.3259 699.479 -12.0338 32.7339 -47.1958 -1389.63 PRESSAVG: 1208700 725.489 -122.992 202.036 -122.992 665.47 1.10506 200.833 -13.206 -1351.22 GPRESSAVG: 1208700 724.091 -126.221 191.912 -115.413 668.817 14.6294 210.628 -19.8394 -1354.52 ENERGY: 1208700 6354.8781 12262.3281 4984.6381 265.7639 -113877.5190 1450.2707 3.5264 0.0000 35430.1396 -53125.9740 310.4168 -88556.1136 -52935.3529 309.6906 -12166.2560 41.0342 455791.3474 13.2455 12.7971 SMD 1208800 -14.534 -8.13957 -6.52334 0 0 -64.8448 PRESSURE: 1208800 -11018.4 -169.373 -65.1815 -169.373 -10863.6 229.994 -65.8276 215.791 -13358.7 GPRESSURE: 1208800 948.21 -187.64 -47.7248 -305.534 998.086 -63.4519 157.648 4.39788 -1201.17 PRESSAVG: 1208800 616.533 -76.9846 27.0266 -76.9846 638.434 -27.5432 26.2642 -43.1248 -1416.23 GPRESSAVG: 1208800 623.024 -73.4853 35.5398 -81.0723 632.216 -30.0838 29.3411 -25.1674 -1416.27 ENERGY: 1208800 6383.2380 12283.6482 4976.3064 250.8834 -113727.3254 1474.4271 2.4134 0.0000 35206.6101 -53149.7989 308.4584 -88356.4090 -52967.8760 308.3657 -11746.8960 248.3746 455858.2696 -53.7544 -53.6769 SMD 1208900 -14.6692 -8.40113 -6.76788 0 -0 19.7599 PRESSURE: 1208900 -10540.3 179.266 -129.857 179.266 -11047.8 320.395 -133.436 289.716 -12785.5 GPRESSURE: 1208900 1413.64 -62.571 94.6396 30.8316 1238.72 -21.764 66.162 126.856 -590.95 PRESSAVG: 1208900 668.766 -50.9179 21.5184 -50.9179 715.148 42.6534 18.1849 23.2021 -1487.33 GPRESSAVG: 1208900 667.078 -54.8367 19.3579 -49.4496 719.727 39.1315 17.673 13.9314 -1485.28 ENERGY: 1208900 6415.8465 12240.0118 4983.8170 249.2188 -113845.4871 1485.0213 3.3704 0.0000 35286.7320 -53181.4693 309.1604 -88468.2014 -53008.5131 309.1139 -11457.8803 687.1364 454656.3043 -34.4713 -32.8269 SMD 1209000 -14.7517 -8.18902 -6.81151 0 -0 34.5704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1209000 -11565.2 354.032 -49.9805 354.032 -11961.9 78.7416 -56.1501 47.1473 -14037.4 GPRESSURE: 1209000 490.694 190.174 154.203 96.7103 289.893 160.925 223.608 127.072 -1607.34 PRESSAVG: 1209000 642.849 -52.4093 40.535 -52.4093 729.195 104.346 37.6033 73.8419 -1394.24 GPRESSAVG: 1209000 646.704 -52.8294 34.1716 -56.1239 729.51 100.369 30.4458 74.7916 -1392.58 TIMING: 1209000 CPU: 27601, 0.022865/step Wall: 27601, 0.022865/step, 30.4295 hours remaining, 176.277344 MB of memory 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 6481.0401 12213.0083 4995.5406 258.5567 -113340.0412 1051.9470 3.5334 0.0000 35165.5728 -53170.8424 308.0989 -88336.4152 -52985.9557 308.2881 -12521.4908 -275.5845 456070.9879 -7.3972 -5.4565 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 -14.7417 -7.9597 -6.63407 0 0 -27.4205 PRESSURE: 1209100 -11228.6 -186.494 224.642 -186.494 -11584.5 -327.025 214.284 -344.436 -13305 GPRESSURE: 1209100 598.056 -195.729 221.244 -122.611 707.603 -175.053 181.611 -287.074 -1170.95 PRESSAVG: 1209100 746.557 -81.1103 120.401 -81.1103 755.753 -28.9058 111.305 -52.3443 -1525.25 GPRESSAVG: 1209100 745.728 -86.5015 122.999 -62.6915 758.963 -23.7539 118.661 -52.7815 -1520.94 ENERGY: 1209100 6389.2625 12226.2485 5005.9614 253.4743 -113390.6230 1219.3484 2.1283 0.0000 35131.2378 -53162.9617 307.7981 -88294.1995 -52980.8234 308.3284 -12039.3527 44.9044 455616.9930 -7.6460 -5.4173 SMD 1209200 -14.3563 -8.39598 -6.52539 0 0 -65.5221 PRESSURE: 1209200 -10969.3 86.8043 276.61 86.8043 -11943.3 106.577 273.095 101.236 -13743.8 GPRESSURE: 1209200 868.61 109.267 56.1073 104.372 396.903 141.027 132.684 -188.67 -1410.33 PRESSAVG: 1209200 732.972 10.3359 149.412 10.3359 725.852 -50.0494 143.924 -61.7524 -1450.05 GPRESSAVG: 1209200 736.511 13.8442 150.694 -13.3136 715.826 -51.1492 143.236 -61.2224 -1452.17 ENERGY: 1209200 6301.7503 12150.8442 5008.8550 247.7658 -113346.3221 1067.1365 0.9095 0.0000 35426.2465 -53142.8143 310.3827 -88569.0607 -52950.8991 309.2125 -12218.8002 -48.2730 455543.7128 2.9254 0.0553 SMD 1209300 -14.7918 -8.31105 -6.51558 0 0 -69.2791 PRESSURE: 1209300 -11820.2 24.5777 39.2156 24.5777 -11906.7 -186.01 31.9542 -182.491 -13887.9 GPRESSURE: 1209300 402.206 106.353 3.31202 131.341 570.696 -245.325 18.3863 -137.73 -1507.12 PRESSAVG: 1209300 726.61 9.25207 146.466 9.25207 647.714 -35.5022 139.781 -40.052 -1385.37 GPRESSAVG: 1209300 718.739 22.5085 146.864 16.2084 654.069 -28.06 140.265 -37.2751 -1381 ENERGY: 1209300 6536.9200 12224.8920 4964.4306 250.8329 -113222.5557 1081.1033 0.6249 0.0000 34959.2091 -53204.5430 306.2908 -88163.7521 -53022.1402 308.6974 -12538.2586 -178.0736 455822.1076 -3.6828 -2.7299 SMD 1209400 -14.6708 -8.06796 -6.63289 0 0 -28.871 PRESSURE: 1209400 -11820.1 -67.3911 137.509 -67.3911 -12126.6 -215.445 135.269 -214.283 -13885.1 GPRESSURE: 1209400 366.365 62.3747 119.729 77.9319 368.344 -178.335 175.121 -221.499 -1866.42 PRESSAVG: 1209400 665.963 22.8438 115.253 22.8438 592.304 -14.4383 111.347 -11.0244 -1300.1 GPRESSAVG: 1209400 668.114 19.2873 109.58 33.8526 598.836 -20.3941 113.797 -15.3078 -1311.09 ENERGY: 1209400 6501.6167 12278.0038 4950.4187 247.9698 -113265.0861 1013.4667 0.3176 0.0000 35057.2137 -53216.0790 307.1495 -88273.2927 -53032.1228 307.7158 -12610.5840 -377.2356 456735.7470 -13.9433 -14.7128 SMD 1209500 -14.2979 -8.53372 -6.50291 0 0 -74.3723 PRESSURE: 1209500 -11775.3 185.785 -235.101 185.785 -11679.6 83.4769 -240.229 89.8121 -13386.1 GPRESSURE: 1209500 619.199 115.687 -162.76 191.175 714.27 275.633 -81.7153 141.273 -1449.37 PRESSAVG: 1209500 589.929 40.0764 -24.2488 40.0764 656.544 20.2389 -27.341 22.5279 -1218.76 GPRESSAVG: 1209500 600.595 28.8301 -32.877 27.0718 651.872 12.4047 -23.4498 19.5703 -1219.63 ENERGY: 1209500 6542.6875 12216.2042 5004.5935 254.0370 -113622.1283 1394.3121 1.4463 0.0000 34946.5168 -53262.3309 306.1796 -88208.8477 -53088.5867 308.7048 -12280.3535 -38.6352 455221.5255 9.2369 10.9467 SMD 1209600 -13.8437 -8.38505 -6.46967 0 0 -86.27 PRESSURE: 1209600 -12025.9 -529.683 83.8851 -529.683 -11381.6 -360.515 82.9063 -364.845 -13356 GPRESSURE: 1209600 567.815 -301.353 251.839 -273.798 895.71 -135.657 30.6799 -37.7179 -1257.62 PRESSAVG: 1209600 613.129 -59.2866 122.895 -59.2866 674.417 -94.0001 117.806 -91.9808 -1164.23 GPRESSAVG: 1209600 607.603 -50.6962 139.577 -59.8687 666.746 -84.6095 103.537 -95.1835 -1155.48 ENERGY: 1209600 6499.7266 12239.9627 4973.6054 241.0842 -113600.9736 1240.5983 2.0609 0.0000 35210.4344 -53193.5011 308.4919 -88403.9356 -53011.3783 309.2094 -12254.4814 68.6340 454765.5427 41.1050 39.6238 SMD 1209700 -14.0238 -8.36681 -6.71727 0 0 -0.599706 PRESSURE: 1209700 -11799.4 -101.124 134.679 -101.124 -11434.2 -111.34 131.911 -129.819 -13330.7 GPRESSURE: 1209700 592.905 -274.44 122.804 -145.659 921.673 -70.2303 136.04 37.9473 -1010.23 PRESSAVG: 1209700 611.195 -44.0926 67.5261 -44.0926 635.29 -76.2893 65.6823 -89.2818 -1208.48 GPRESSAVG: 1209700 606.476 -50.0772 56.9569 -38.0771 640.767 -74.2767 74.853 -73.1388 -1217.05 ENERGY: 1209700 6570.3157 12255.4715 4989.4618 245.9828 -113707.4168 1376.9828 3.3124 0.0000 35029.2278 -53236.6621 306.9043 -88265.8899 -53057.4217 309.0861 -12188.1122 168.1171 455580.5194 12.6668 10.0651 SMD 1209800 -14.6826 -8.73254 -6.60477 0 0 -40.0292 PRESSURE: 1209800 -11742.4 -172.663 406.235 -172.663 -11373 -25.9639 402.723 -33.9455 -13079.6 GPRESSURE: 1209800 682.814 -106.201 169.857 -102.273 813.268 -214.093 267.026 -195.674 -926.808 PRESSAVG: 1209800 433.02 -168.696 81.1406 -168.696 681.866 -24.6978 78.5386 -42.3998 -1187 GPRESSAVG: 1209800 439.83 -165.143 79.4523 -172.223 688.017 -30.0158 77.8593 -49.5072 -1185.41 ENERGY: 1209800 6456.1625 12112.8502 4964.4201 241.9558 -113785.4009 1373.3638 2.4756 0.0000 35326.7184 -53307.4546 309.5107 -88634.1730 -53128.1156 308.1008 -12065.0278 189.7580 455062.8135 -24.0386 -19.1864 SMD 1209900 -14.4956 -8.41995 -7.07523 0 -0 123.059 PRESSURE: 1209900 -11728.5 -326.584 238.062 -326.584 -11680.8 -570.026 237.955 -571.345 -13091.3 GPRESSURE: 1209900 680.536 -235.363 68.9075 -92.4263 507.77 -473.972 22.3285 -504.774 -1168.82 PRESSAVG: 1209900 663.572 -123.091 94.8483 -123.091 622.054 -10.1457 92.1501 -14.4007 -1209.07 GPRESSAVG: 1209900 662.947 -128.645 89.4375 -122.857 626.322 -4.83527 92.359 -14.1801 -1213.89 ENERGY: 1209900 6539.6468 12259.8831 4973.9924 244.6046 -113759.2510 1415.7140 2.0333 0.0000 35143.8298 -53179.5470 307.9084 -88323.3768 -53002.3399 309.5345 -12166.8926 6.4958 455962.8575 25.5197 25.1258 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1210000 -14.8342 -8.95598 -6.77589 0 -0 18.7221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1210000 -11539.1 -223.155 8.64718 -223.155 -12240.6 -108.652 3.31451 -118.211 -13361.2 GPRESSURE: 1210000 680.045 -236.479 -23.2345 81.3757 525.616 -214.555 -86.602 -79.8645 -1134.69 PRESSAVG: 1210000 584.69 -297.427 -29.6275 -297.427 682.741 -40.3649 -33.7206 -48.2156 -1318.73 GPRESSAVG: 1210000 586.301 -290.418 -10.7482 -287.492 681.265 -38.3995 -42.6039 -54.951 -1314.14 TIMING: 1210000 CPU: 27623.8, 0.0228378/step Wall: 27623.8, 0.0228378/step, 30.3869 hours remaining, 176.277344 MB of memory 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 6478.4225 12163.3627 5024.4756 269.5995 -113773.3017 1472.7992 1.7722 0.0000 35241.8479 -53121.0222 308.7672 -88362.8702 -52934.1676 309.5855 -12380.3223 23.6556 456079.6710 -17.1005 -15.5258 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 -14.9753 -8.60312 -6.50299 0 0 -76.4299 PRESSURE: 1210100 -12154.1 -227.448 -252.012 -227.448 -11523.5 -194.25 -251.477 -206.422 -13615.2 GPRESSURE: 1210100 202.938 59.8431 153.366 -147.328 790.429 -70.2523 -13.466 -137.159 -1513.36 PRESSAVG: 1210100 569.354 -80.9342 -28.0472 -80.9342 647.553 41.1177 -30.1831 29.2961 -1228.01 GPRESSAVG: 1210100 566.395 -84.7195 -34.8166 -82.8591 643.261 40.3862 -21.1242 27.7958 -1232.55 ENERGY: 1210100 6535.9645 12248.3203 5003.7877 271.8354 -113755.3806 1425.0470 2.8247 0.0000 35201.1213 -53066.4797 308.4103 -88267.6010 -52883.9765 309.6665 -12430.9052 -173.3310 456185.2990 -3.7013 -7.6326 SMD 1210200 -14.505 -8.04625 -6.51944 0 0 -71.0646 PRESSURE: 1210200 -11912.5 -270.554 -181.435 -270.554 -11805.2 -41.5809 -177.14 -52.9119 -13679.9 GPRESSURE: 1210200 418.384 45.8936 33.8485 -162.715 531.767 -20.4193 61.7767 36.6157 -1695.74 PRESSAVG: 1210200 640.867 -71.1324 -15.8702 -71.1324 699.021 -70.9988 -11.6833 -81.1537 -1326.13 GPRESSAVG: 1210200 639.763 -79.5525 -10.902 -70.1985 689.683 -73.2141 -18.4276 -72.4064 -1327.54 ENERGY: 1210200 6452.6247 12360.2666 5005.3048 252.9668 -113527.5576 1025.2590 3.8480 0.0000 35436.3907 -52990.8970 310.4716 -88427.2876 -52803.2379 309.8914 -12465.8465 -248.5303 456222.8144 4.5872 0.6352 SMD 1210300 -14.586 -8.44783 -5.68459 0 0 -361.434 PRESSURE: 1210300 -11691 -145.145 -446.077 -145.145 -11378.1 -164.237 -434.911 -174.595 -12674.2 GPRESSURE: 1210300 670.15 20.0805 -93.0989 -33.0253 748.574 -140.71 -235.43 21.4451 -985.873 PRESSAVG: 1210300 543.421 -111.491 35.1397 -111.491 723.592 59.6732 40.853 45.8702 -1298.36 GPRESSAVG: 1210300 544.036 -97.382 26.9364 -120.635 721.279 61.5579 47.6237 46.6049 -1289.76 ENERGY: 1210300 6487.4884 12256.0202 4975.0883 253.6260 -113974.3325 1742.6379 2.0758 0.0000 35258.0761 -52999.3198 308.9093 -88257.3960 -52810.3721 310.2019 -11914.4335 144.2835 454889.9577 -10.4493 -8.1498 SMD 1210400 -14.6868 -8.44124 -6.10351 0 0 -216.25 PRESSURE: 1210400 -11104.9 9.31282 -213.583 9.31282 -11309.7 134.476 -206.372 118.56 -12969.7 GPRESSURE: 1210400 906.023 218.879 -172.892 -213.591 1014.31 22.0566 -331.047 80.3864 -876.213 PRESSAVG: 1210400 524.468 -64.4101 -3.38071 -64.4101 652.871 8.30038 5.53917 -3.70032 -1204.73 GPRESSAVG: 1210400 526.745 -74.8143 1.43931 -63.7509 670.046 1.71796 -0.428038 -12.321 -1214.34 ENERGY: 1210400 6470.6982 12095.4494 5002.0329 249.9116 -113750.0186 1448.5479 1.0388 0.0000 35429.8756 -53052.4643 310.4145 -88482.3399 -52864.0753 310.1658 -11794.7515 348.0400 455355.2820 -9.1307 -5.8499 SMD 1210500 -14.9531 -7.91788 -7.08199 0 -0 123.323 PRESSURE: 1210500 -12128.8 -443.401 192.364 -443.401 -11569.8 77.8703 198.549 59.0412 -13103.5 GPRESSURE: 1210500 131.819 -284.998 214.535 -139.897 552.502 -125.854 18.9369 239.782 -1335.96 PRESSAVG: 1210500 515.758 -137.193 -13.9611 -137.193 725.818 48.7336 -5.35403 33.6732 -1243.07 GPRESSAVG: 1210500 510.993 -126.986 -11.0125 -144.916 726.606 41.99 -3.82363 34.0279 -1236.66 ENERGY: 1210500 6505.6381 12226.7162 5038.7187 263.1628 -113573.1616 1139.2479 1.7444 0.0000 35352.6672 -53045.2662 309.7381 -88397.9335 -52855.3812 309.8589 -12267.3825 -217.2136 456049.3461 -0.4970 0.3144 SMD 1210600 -14.9318 -7.91521 -7.35264 0 -0 216.996 PRESSURE: 1210600 -11451.7 -178.632 -426.959 -178.632 -11488.5 373.336 -416.56 376.902 -13823.7 GPRESSURE: 1210600 785.27 -105.151 -257.678 -148.828 812.747 -2.07812 -240.853 88.3649 -1689.14 PRESSAVG: 1210600 501.27 -220.602 -29.0793 -220.602 672.982 19.6801 -21.9753 14.3227 -1196.32 GPRESSAVG: 1210600 498.47 -218.123 -28.1685 -217.062 666.27 24.5356 -8.12777 20.4949 -1192.86 ENERGY: 1210600 6479.3647 12289.1067 4969.4503 243.3681 -113775.2307 1336.0223 2.1274 0.0000 35399.6370 -53056.1542 310.1496 -88455.7912 -52861.8620 310.0487 -12254.6075 -30.3733 455207.6128 -7.3566 -9.3737 SMD 1210700 -14.4259 -8.21359 -6.57924 0 0 -52.0264 PRESSURE: 1210700 -12077.6 -324.255 -522.655 -324.255 -11656.7 171.866 -515.869 168.102 -13292 GPRESSURE: 1210700 653.698 -406.489 -212.027 -268.178 585.722 88.7234 -172.556 87.1682 -1193.47 PRESSAVG: 1210700 567.602 -208.924 -109.252 -208.924 625.218 39.7277 -98.615 41.8009 -1241.32 GPRESSAVG: 1210700 577.057 -218.975 -115.54 -204.356 627.64 30.1882 -109.266 45.0906 -1246.44 ENERGY: 1210700 6418.9784 12298.5202 5023.2330 244.9589 -113493.4814 1146.7308 1.0516 0.0000 35321.4522 -53038.5563 309.4646 -88360.0084 -52847.7842 309.3980 -12342.0935 15.3174 455514.4715 -16.1662 -13.9157 SMD 1210800 -14.0574 -8.55954 -6.09576 0 0 -220.331 PRESSURE: 1210800 -12165.8 -72.1901 -121.6 -72.1901 -11787.6 -39.5076 -110.343 -45.6136 -13463.7 GPRESSURE: 1210800 487.92 -43.8034 -14.8252 -1.36472 353.158 -14.3844 184.174 -93.6088 -1439.84 PRESSAVG: 1210800 534.161 -57.818 -11.292 -57.818 648.336 106.254 -2.8384 96.807 -1231.55 GPRESSAVG: 1210800 532.315 -60.4068 -12.8606 -59.5922 641.981 110.386 -4.88932 90.646 -1233.37 ENERGY: 1210800 6448.9860 12284.3330 5018.1311 228.1945 -113829.1287 1360.7233 0.9649 0.0000 35476.3363 -53011.4595 310.8216 -88487.7959 -52819.5515 309.7529 -12472.4019 -199.5882 455830.7047 -16.3514 -19.6914 SMD 1210900 -14.6567 -7.86527 -6.7097 0 0 -7.40108 PRESSURE: 1210900 -12264.6 -9.84076 -266.836 -9.84076 -12020.7 -149.347 -247.415 -155.758 -13810.1 GPRESSURE: 1210900 186.561 28.5822 -59.1196 58.5091 272.011 -129.02 -225.396 -153.586 -1549.46 PRESSAVG: 1210900 599.424 -33.3618 -80.963 -33.3618 670.857 52.3054 -65.0474 47.3676 -1213.62 GPRESSAVG: 1210900 600.98 -17.9513 -77.5439 -20.1477 673.467 51.599 -69.3416 55.0269 -1209.88 ENERGY: 1210900 6472.4215 12269.5423 5018.0130 272.8787 -113490.0850 1085.0505 2.4733 0.0000 35181.9854 -53187.7203 308.2427 -88369.7056 -53000.5028 309.3376 -12698.4585 -363.6303 456349.7430 18.8883 21.5209 SMD 1211000 -14.8497 -8.41902 -7.0273 0 -0 102.585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1211000 -11856.6 -201.596 136.678 -201.596 -11975.7 -37.0599 151.581 -48.7893 -13758.5 GPRESSURE: 1211000 456.771 -58.0173 85.8008 -134.096 362.824 -93.7918 303.137 108.731 -1399.17 PRESSAVG: 1211000 707.913 1.96742 5.56226 1.96742 645.983 1.26845 22.4145 -6.29955 -1327.67 GPRESSAVG: 1211000 700.559 -7.07212 10.1249 -10.4401 656.687 13.8851 20.0231 -15.3751 -1325.44 TIMING: 1211000 CPU: 27646.6, 0.0227833/step Wall: 27646.6, 0.0227833/step, 30.3081 hours remaining, 176.277344 MB of memory 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 6434.5632 12229.9081 5051.1646 255.3658 -113955.7512 1382.2078 2.3964 0.0000 35389.4276 -53210.7177 310.0602 -88600.1452 -53017.8487 309.5262 -12530.2751 -193.1908 454182.5532 8.7421 10.6018 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 -15.3695 -9.41934 -6.30986 0 0 -146.996 PRESSURE: 1211100 -11376.8 -233.475 -75.2492 -233.475 -10989.1 253.635 -58.6892 245.432 -13195.3 GPRESSURE: 1211100 746.745 10.491 -108.071 -108.316 1251.78 239.264 -62.8623 215.361 -937.468 PRESSAVG: 1211100 564.357 -50.8213 -5.15647 -50.8213 677.904 21.2272 8.50788 10.0558 -1253.05 GPRESSAVG: 1211100 568.687 -50.028 -14.065 -49.3902 668.534 23.2476 16.569 10.5258 -1261.44 ENERGY: 1211100 6375.7817 12317.8535 5080.3737 242.2529 -113765.8978 1224.7295 2.5806 0.0000 35281.3516 -53240.9742 309.1133 -88522.3258 -53052.8782 309.8773 -11853.7204 353.6858 453838.4005 -3.5949 -8.0738 SMD 1211200 -14.9604 -9.29883 -6.37657 0 0 -124.171 PRESSURE: 1211200 -11692.4 -304.767 107.899 -304.767 -11971.5 -52.7979 121.112 -68.3744 -14114.7 GPRESSURE: 1211200 708.247 -42.9465 263.763 16.3872 431.905 -76.443 87.8251 -114.702 -1595.42 PRESSAVG: 1211200 586.748 -53.7386 -92.2758 -53.7386 658.129 -6.33638 -75.2051 -19.9191 -1248.88 GPRESSAVG: 1211200 589.846 -50.76 -90.4047 -42.2658 650.479 -15.7028 -73.16 -13.7717 -1236.3 ENERGY: 1211200 6521.1411 12282.2727 5014.4683 251.0777 -113841.0399 1115.0171 3.3673 0.0000 35329.3111 -53324.3845 309.5335 -88653.6956 -53135.6631 309.5880 -12592.8890 -151.7570 454299.7182 -1.3341 1.3404 SMD 1211300 -14.7966 -8.89614 -6.52342 0 0 -73.5018 PRESSURE: 1211300 -12080.5 -278.272 71.8943 -278.272 -11337.1 -202.949 83.6566 -215.681 -13855.2 GPRESSURE: 1211300 203.285 -26.0902 125.29 -31.9497 615.422 -99.3892 -120.553 85.324 -1730.38 PRESSAVG: 1211300 473.824 -158.083 21.8326 -158.083 771.662 -35.7017 33.9397 -49.4206 -1220.15 GPRESSAVG: 1211300 475.766 -165.817 25.6082 -163.621 779.19 -33.9064 35.1432 -54.9875 -1230.91 ENERGY: 1211300 6490.6274 12292.1946 5014.5018 249.7461 -113752.1588 1198.0071 3.0444 0.0000 35191.7711 -53312.2663 308.3284 -88504.0374 -53126.4084 309.8385 -12424.2498 -303.8909 455363.7194 8.4454 8.0155 SMD 1211400 -14.8877 -8.21083 -6.95739 0 -0 76.9085 PRESSURE: 1211400 -11320.6 -435.567 -34.4649 -435.567 -10563.3 61.6266 -23.1707 54.9789 -12815.2 GPRESSURE: 1211400 1021.84 -293.21 -74.7252 -211.895 1260.01 -61.2569 -26.2602 -7.23474 -535.862 PRESSAVG: 1211400 519.273 -72.0093 48.6975 -72.0093 865.643 53.2467 62.5524 43.962 -1228.2 GPRESSAVG: 1211400 509.807 -71.157 41.6947 -77.9754 863.979 41.8587 55.4097 45.1901 -1223.79 ENERGY: 1211400 6462.5760 12228.7532 4912.6669 250.4550 -113875.0666 1433.8807 2.3931 0.0000 35344.3712 -53239.9706 309.6654 -88584.3418 -53047.3730 309.1685 -11566.3836 581.9959 454474.2014 52.2382 49.9997 SMD 1211500 -14.96 -8.5918 -6.72665 0 0 -3.59574 PRESSURE: 1211500 -12128.5 15.1783 -88.6766 15.1783 -11699.6 -94.9219 -72.5873 -105.413 -13767 GPRESSURE: 1211500 -95.0056 82.3186 -72.8217 8.44868 418.237 -26.9963 -112.698 238.33 -1476.2 PRESSAVG: 1211500 412.751 -66.5288 60.1101 -66.5288 832.422 -47.4321 72.442 -55.3811 -1268.37 GPRESSAVG: 1211500 418.355 -71.7948 62.3877 -65.7254 835.74 -31.3897 73.4755 -66.3801 -1272.1 ENERGY: 1211500 6439.6332 12134.9695 4970.0028 269.0460 -113825.6801 1478.6732 3.3639 0.0000 35272.8669 -53257.1247 309.0389 -88529.9916 -53066.3932 309.2588 -12531.6977 -384.3221 454726.4118 -7.7317 -6.0026 SMD 1211600 -14.4551 -9.12447 -6.82659 0 -0 30.7773 PRESSURE: 1211600 -11426.5 -57.6288 -99.5316 -57.6288 -10860.8 134.119 -88.0188 130.24 -13430.4 GPRESSURE: 1211600 721.228 24.0593 -65.1933 68.0128 1317.95 -4.99504 -103.103 197.684 -1263.56 PRESSAVG: 1211600 509.793 -22.3305 -12.2744 -22.3305 961.043 -156.266 -0.537407 -163.507 -1420.32 GPRESSAVG: 1211600 513.135 -29.2601 -18.1964 -22.471 956.205 -152.915 -0.0618753 -151.598 -1408.92 ENERGY: 1211600 6405.6566 12371.1640 4909.4448 264.2777 -113600.2836 1298.2151 2.4323 0.0000 35193.5703 -53155.5229 308.3442 -88349.0932 -52969.3617 310.1132 -11905.8922 258.5389 454907.1674 16.8389 20.1412 SMD 1211700 -14.2725 -9.01289 -6.79171 0 -0 18.3096 PRESSURE: 1211700 -12296.3 -61.6905 -103.183 -61.6905 -12024.3 -187.812 -84.5239 -196.623 -13979 GPRESSURE: 1211700 -13.0503 158.991 38.6123 -111.02 261.201 -109.758 44.0294 -42.8625 -1742.83 PRESSAVG: 1211700 518.809 -36.6496 -0.462941 -36.6496 887.142 -3.97564 16.3485 -10.4293 -1457.48 GPRESSAVG: 1211700 513.596 -28.8279 8.33702 -40.3459 885.33 -25.6385 14.4794 -17.1638 -1456.96 ENERGY: 1211700 6434.3177 12344.5760 4980.4345 245.0360 -113413.2371 1007.2123 2.4643 0.0000 35181.9450 -53217.2513 308.2423 -88399.1964 -53018.7661 309.0773 -12766.5332 -498.2273 455149.9095 -17.1750 -19.3455 SMD 1211800 -14.1038 -8.65522 -6.74119 0 -0 0.412394 PRESSURE: 1211800 -11859.7 -674.23 179.256 -674.23 -11853.6 -97.7234 193.255 -104.844 -13694.2 GPRESSURE: 1211800 660.398 -432.655 -23.3466 -205.097 565.563 -150.467 25.9642 -113.844 -1439.8 PRESSAVG: 1211800 519.069 -30.4168 -9.1709 -30.4168 833.32 -30.7523 6.97917 -37.5021 -1345.82 GPRESSAVG: 1211800 525.817 -31.6824 -7.79796 -25.8904 839.535 -25.1814 4.16335 -38.782 -1350.58 ENERGY: 1211800 6461.3977 12203.0414 4965.7636 256.2740 -113718.1623 1229.4414 1.9267 0.0000 35425.9905 -53174.3270 310.3805 -88600.3175 -52984.9797 309.8954 -12469.1763 -71.2807 454094.5792 2.1883 4.9238 SMD 1211900 -14.1546 -8.73423 -6.7497 0 -0 3.02129 PRESSURE: 1211900 -11677.6 23.3501 799.992 23.3501 -11139.2 -273.994 817.533 -270.096 -13302.5 GPRESSURE: 1211900 736.669 226.81 581.63 -120.557 1271.93 -255.893 406.704 -246.251 -1185.6 PRESSAVG: 1211900 477.923 -59.9497 50.999 -59.9497 838.201 -74.503 66.8748 -75.4676 -1298.43 GPRESSAVG: 1211900 473.602 -51.9923 45.1512 -71.291 837.594 -66.2708 62.7699 -60.0809 -1302.05 ENERGY: 1211900 6398.0186 12278.2922 5000.6188 249.3116 -113807.6200 1397.5854 4.0823 0.0000 35237.9681 -53241.7430 308.7332 -88479.7110 -53056.2620 310.1116 -12039.7612 274.3347 454298.0092 5.8989 3.0473 SMD 1212000 -14.0404 -8.56007 -6.77933 0 -0 12.9685 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. 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 PRESSURE: 1212000 -12044.2 26.9309 199.009 26.9309 -11913.5 23.0638 216.354 29.8534 -14100.9 GPRESSURE: 1212000 426.283 -69.4324 80.2196 -10.3729 494.458 85.1321 290.935 -74.4037 -1918.57 PRESSAVG: 1212000 596.095 -38.7035 134.048 -38.7035 829.996 -170.933 148.612 -166.885 -1441.56 GPRESSAVG: 1212000 581.999 -49.5055 131.182 -30.7892 823.501 -162.768 153.121 -173.903 -1434.8 TIMING: 1212000 CPU: 27669.4, 0.0227534/step Wall: 27669.4, 0.0227534/step, 30.2621 hours remaining, 176.277344 MB of memory 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 6423.4671 12272.6826 4979.7459 235.0487 -113988.1223 1393.4253 3.2475 0.0000 35405.9591 -53274.5460 310.2050 -88680.5051 -53084.2315 309.6632 -12686.2427 -332.6099 454077.7781 -5.1577 -9.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1212000 SMD 1212100 -14.1154 -8.48079 -6.6722 0 0 -24.5959 PRESSURE: 1212100 -11749.5 -82.1914 188.941 -82.1914 -11670.9 12.3916 197.657 15.5699 -13215.4 GPRESSURE: 1212100 823.886 -122.26 290.015 -9.69887 597.52 -30.7581 242.093 -37.7522 -1135.62 PRESSAVG: 1212100 453.874 -42.7674 92.3117 -42.7674 902.917 -38.5714 103.912 -33.8689 -1322.66 GPRESSAVG: 1212100 462.604 -47.8935 88.1656 -40.2889 903.217 -42.6019 104.573 -38.6279 -1319.31 ENERGY: 1212100 6432.2451 12206.3999 4946.1158 264.6284 -113912.4662 1504.3887 2.1773 0.0000 35228.8632 -53327.6480 308.6534 -88556.5111 -53145.7861 309.5363 -12211.9259 95.2606 453843.6503 11.3768 15.5051 SMD 1212200 -14.0478 -8.56092 -6.93803 0 -0 67.4063 PRESSURE: 1212200 -11537.9 -96.3673 -83.4198 -96.3673 -11365.8 -191.501 -77.6519 -190.471 -12994.9 GPRESSURE: 1212200 1003.47 62.3842 201.82 148.767 732.549 -7.86398 -14.4221 11.7194 -953.372 PRESSAVG: 1212200 445.106 35.2976 160.946 35.2976 901.047 29.9737 165.75 32.6787 -1310.46 GPRESSAVG: 1212200 453.277 40.9933 161.997 31.7431 905.049 27.0707 169.489 30.2019 -1318.63 ENERGY: 1212200 6514.6083 12221.9317 4983.6821 229.6384 -113785.1448 1344.7933 1.5412 0.0000 35130.5676 -53358.3821 307.7922 -88488.9497 -53175.3099 309.5469 -11966.2101 260.8838 453767.1134 11.8966 13.2307 LDB: ============= START OF LOAD BALANCING ============== 27682.6 LDB: ============== END OF LOAD BALANCING =============== 27682.6 SMD 1212300 -14.0874 -8.37098 -6.74846 0 -0 1.20258 PRESSURE: 1212300 -11668.1 232.273 44.7517 232.273 -11073.2 -334.187 57.9319 -342.066 -13450.7 GPRESSURE: 1212300 706.735 -15.5467 57.3553 113.146 911.089 -90.6038 77.0891 -76.0909 -1182.47 PRESSAVG: 1212300 515.367 33.6477 90.0999 33.6477 725.967 -39.1511 97.8973 -43.9364 -1330.61 GPRESSAVG: 1212300 508.027 33.6101 94.5018 29.0442 731.029 -32.9498 93.1713 -37.795 -1325.88 ENERGY: 1212300 6363.6010 12236.2144 5016.6143 248.9078 -113770.6018 1296.4135 2.1016 0.0000 35206.0769 -53400.6722 308.4537 -88606.7491 -53212.1966 308.6641 -12064.0113 145.1163 455465.3927 -29.7589 -28.9403 LDB: ============= START OF LOAD BALANCING ============== 27684.9 LDB: TIME 27684.9 LOAD: AVG 1.56766 MAX 1.63474 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28907 LDB: TIME 27684.9 LOAD: AVG 1.56766 MAX 1.63474 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28907 LDB: ============== END OF LOAD BALANCING =============== 27684.9 SMD 1212400 -13.7085 -8.19568 -6.6067 0 0 -48.3908 PRESSURE: 1212400 -11989.1 107.735 376.505 107.735 -11795.3 -104.081 384.746 -106.901 -13782.1 GPRESSURE: 1212400 344.434 -1.27037 208.82 8.05573 317.927 -58.5823 306.831 26.3133 -1666.61 PRESSAVG: 1212400 508.741 66.1798 90.8619 66.1798 904.698 -72.4942 100.306 -76.9161 -1374.91 GPRESSAVG: 1212400 506.117 64.0604 94.5211 77.4065 902.929 -76.1535 111.845 -70.3667 -1371.57 ENERGY: 1212400 6433.0862 12319.1953 4948.3741 228.8318 -113533.3752 1073.5648 1.9145 0.0000 35128.3845 -53400.0241 307.7731 -88528.4086 -53216.3859 308.7531 -12522.1753 -334.7483 455214.2171 12.8421 12.4916 SMD 1212500 -13.6256 -8.4489 -6.41707 0 0 -114.617 PRESSURE: 1212500 -11952.2 -254.149 182.074 -254.149 -11708.1 -109.175 177.967 -103.45 -13549.4 GPRESSURE: 1212500 539.173 -251.726 131.129 -176.07 567.701 82.6201 151.157 -32.81 -1575.88 PRESSAVG: 1212500 642.642 44.1534 173.641 44.1534 721.223 -86.4556 176.298 -85.8784 -1384.38 GPRESSAVG: 1212500 645.092 47.0653 167.028 38.5917 723.867 -89.7066 170.511 -90.14 -1390.21 ENERGY: 1212500 6388.7662 12244.4005 4962.9660 229.2155 -113345.8706 1041.7355 1.5147 0.0000 35128.3561 -53348.9161 307.7728 -88477.2722 -53158.7584 308.9419 -12403.2283 -156.3365 455092.4268 -6.8383 -7.0848 SMD 1212600 -13.8921 -8.75071 -6.86206 0 -0 39.6246 PRESSURE: 1212600 -11538.4 -163.712 -96.8603 -163.712 -10894 20.0259 -101.977 23.5109 -13682.2 GPRESSURE: 1212600 843.847 -20.108 102.762 -377.582 1180.73 125.425 109.957 5.64267 -1383.76 PRESSAVG: 1212600 489.652 -65.5197 88.0453 -65.5197 816.309 -2.54194 83.9709 2.83454 -1328.72 GPRESSAVG: 1212600 494.101 -57.7173 98.4951 -64.9297 804.088 -2.139 78.9284 1.37169 -1322.42 ENERGY: 1212600 6401.7548 12345.8028 4965.3322 250.9414 -113991.5976 1519.0405 0.7231 0.0000 35120.0620 -53387.9407 307.7001 -88508.0028 -53198.4757 309.1947 -12038.1855 213.6056 453271.2631 -7.5874 -8.0763 SMD 1212700 -14.1264 -8.8519 -7.26875 0 -0 180.559 PRESSURE: 1212700 -11261.7 7.11623 41.3513 7.11623 -10815.8 43.4112 38.5222 46.1594 -12995.6 GPRESSURE: 1212700 1121.47 -145.271 84.598 -21.9638 1284.4 -89.627 192.668 -144.446 -888.892 PRESSAVG: 1212700 589.198 -84.643 22.8391 -84.643 700.49 -3.08337 17.0898 -0.322585 -1343.36 GPRESSAVG: 1212700 591.833 -84.6592 13.27 -82.2682 703.966 6.63934 23.9658 -10.2142 -1344.98 ENERGY: 1212700 6399.5886 12183.4926 4984.3648 249.0635 -113802.0839 1293.0542 0.4455 0.0000 35215.6435 -53476.4314 308.5376 -88692.0748 -53296.8483 308.8845 -11691.0235 505.6610 453929.7492 -17.8898 -16.3950 SMD 1212800 -14.2465 -8.65158 -7.04651 0 -0 103.008 PRESSURE: 1212800 -12728.7 152.871 -286.337 152.871 -12328.9 -46.0052 -284.589 -44.7764 -13168.8 GPRESSURE: 1212800 -147.165 199.301 -10.734 8.55293 94.8381 -12.007 -127.484 -256.921 -1328.98 PRESSAVG: 1212800 681.949 -66.4734 54.8419 -66.4734 671.44 -40.4721 54.0914 -38.5013 -1303.15 GPRESSAVG: 1212800 683.852 -61.2784 63.2664 -69.6615 677.627 -45.8986 46.4673 -34.0146 -1311.7 ENERGY: 1212800 6468.1128 12223.0259 4962.8031 243.9658 -113500.2395 1018.5895 1.2759 0.0000 35241.2389 -53341.2275 308.7618 -88582.4664 -53158.0712 308.4593 -12742.1562 -460.4372 454618.3963 16.7457 16.5916 SMD 1212900 -14.9796 -8.84605 -6.66467 0 0 -29.9903 PRESSURE: 1212900 -11838.3 -227.72 30.8878 -227.72 -11494.6 -162.637 34.4376 -157.504 -13707 GPRESSURE: 1212900 506.546 -90.5234 -24.6696 -121.831 858.924 10.8927 -144.881 -18.7066 -1519.42 PRESSAVG: 1212900 633.304 6.19269 -1.27239 6.19269 716.355 95.3645 2.9733 99.5759 -1399.42 GPRESSAVG: 1212900 627.56 -7.94068 4.76433 4.48093 714.599 89.8356 -5.2143 100.453 -1393.75 ENERGY: 1212900 6405.8761 12320.3038 4999.4784 246.9205 -113637.8000 1137.7961 1.8423 0.0000 35179.4350 -53346.1478 308.2203 -88525.5828 -53157.0570 308.4670 -12346.6509 -51.3172 453117.4870 -16.5858 -17.1977 SMD 1213000 -14.6182 -8.69237 -6.54072 0 0 -73.3965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1213000 -11508.5 -112.709 -210.767 -112.709 -11438.3 -405.685 -207.528 -403.565 -13776.7 GPRESSURE: 1213000 550.206 -4.80996 -150.469 -88.9613 611.238 -484.443 -232.702 -178.735 -1664.01 PRESSAVG: 1213000 512.738 -103.565 -74.7605 -103.565 831.311 55.3115 -73.4158 62.6492 -1372.76 GPRESSAVG: 1213000 513.052 -102.027 -83.0253 -87.8456 823.292 57.2011 -59.9458 64.7674 -1368 TIMING: 1213000 CPU: 27692.2, 0.0227985/step Wall: 27692.2, 0.0227985/step, 30.3156 hours remaining, 176.277344 MB of memory 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 6323.1707 12278.0607 4988.5687 245.9867 -113437.0879 969.1709 0.9366 0.0000 35150.6314 -53480.5622 307.9680 -88631.1936 -53279.3969 308.5891 -12241.1481 -167.5208 454156.3743 -9.5700 -10.5521 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 -14.1706 -8.88007 -6.61046 0 0 -49.5176 PRESSURE: 1213100 -11853.5 -20.7973 -449.123 -20.7973 -11208.7 -149.939 -441.444 -142.862 -13579 GPRESSURE: 1213100 587.185 -133.369 -234.403 -41.6404 959.903 51.6696 -157.694 4.07598 -1337.14 PRESSAVG: 1213100 515.011 -33.0389 -101.255 -33.0389 838.435 26.6214 -96.2873 32.3003 -1371.15 GPRESSAVG: 1213100 515.232 -27.9659 -101.058 -38.9886 848.235 26.7933 -91.4946 39.5721 -1377.71 ENERGY: 1213100 6414.8604 12215.4651 4969.5615 224.3836 -113814.1612 1146.3822 1.3595 0.0000 35268.8072 -53573.3417 309.0034 -88842.1489 -53384.5811 307.9091 -12213.7601 69.9836 454574.6497 -5.9002 -4.7489 SMD 1213200 -14.0277 -9.00518 -6.40712 0 0 -120.503 PRESSURE: 1213200 -12352.9 -32.5318 -58.5643 -32.5318 -11821.7 -250.611 -56.5786 -246.952 -13460.2 GPRESSURE: 1213200 525.515 -69.0485 11.1615 -19.5586 769.544 -39.7927 55.4587 -154.244 -1382.39 PRESSAVG: 1213200 536.501 -51.8819 -44.562 -51.8819 792.383 27.7999 -37.6981 31.6994 -1230.02 GPRESSAVG: 1213200 530.393 -54.797 -37.6333 -48.5111 797.849 29.6254 -42.3651 30.006 -1235.28 ENERGY: 1213200 6458.6445 12200.9840 4925.6717 242.4629 -113648.3721 1125.3600 1.3888 0.0000 35036.5551 -53657.3052 306.9685 -88693.8603 -53478.4822 308.4751 -12544.9273 -29.1091 454256.2644 32.9538 30.9866 SMD 1213300 -14.0565 -8.81714 -6.89452 0 -0 48.4699 PRESSURE: 1213300 -12414.5 -140.606 234.424 -140.606 -11369.8 -163.771 229.477 -167.852 -13669.7 GPRESSURE: 1213300 294.556 -79.4957 327.843 70.7673 596.339 36.8087 232.51 -173.648 -1471.07 PRESSAVG: 1213300 553.63 -57.9793 -59.6956 -57.9793 812.06 61.5523 -60.0118 62.0184 -1326.97 GPRESSAVG: 1213300 562.466 -44.5756 -72.7482 -61.7916 796.694 64.5283 -55.3803 62.711 -1323.37 ENERGY: 1213300 6373.3030 12290.6397 4964.8442 261.9609 -113729.2302 1202.7231 2.1898 0.0000 34987.7276 -53645.8420 306.5407 -88633.5696 -53454.6879 307.7456 -12484.6919 -193.3919 454337.1349 12.9081 11.9312 SMD 1213400 -14.3715 -7.94382 -7.12252 0 -0 127.328 PRESSURE: 1213400 -11816.3 326.857 -107.895 326.857 -10865.2 307.825 -112.115 300.597 -13519.9 GPRESSURE: 1213400 708.02 160.108 -134.538 186.898 983.081 143.085 9.91448 208.219 -1349.19 PRESSAVG: 1213400 572.383 43.6152 32.8165 43.6152 855.404 35.3581 24.9168 26.284 -1389.22 GPRESSAVG: 1213400 567.237 30.4249 31.8477 34.7864 855.967 20.8742 16.1503 23.9435 -1380.37 ENERGY: 1213400 6462.5853 12219.9186 4970.9336 241.3811 -113506.7708 934.0270 2.3158 0.0000 34975.0213 -53700.5881 306.4294 -88675.6094 -53522.1057 307.3425 -12067.1017 113.9689 454126.0376 12.8574 14.2765 SMD 1213500 -14.2034 -8.03023 -7.08382 0 -0 113.535 PRESSURE: 1213500 -12126.1 2.84959 -93.1594 2.84959 -11386.8 -288.959 -92.6408 -300.78 -13578.7 GPRESSURE: 1213500 362.113 -1.4814 -99.6937 16.2844 934.859 -192.861 -113.846 -192.065 -1331.22 PRESSAVG: 1213500 596.758 30.3399 -51.0495 30.3399 870.806 56.4682 -55.0556 49.1335 -1486.31 GPRESSAVG: 1213500 603.714 29.948 -44.5345 32.0036 873.864 64.5101 -55.0053 51.7193 -1490.08 ENERGY: 1213500 6396.4398 12300.9424 4949.6813 236.6762 -113752.2957 1147.9223 2.4941 0.0000 34997.8536 -53720.2860 306.6294 -88718.1396 -53531.2244 307.3369 -12363.9104 -11.4169 453316.8250 -6.2501 -4.1659 SMD 1213600 -14.2269 -8.99158 -6.62488 0 0 -46.2459 PRESSURE: 1213600 -12091 -59.9715 -126.878 -59.9715 -11004.3 -101.617 -116.778 -117.165 -13677.7 GPRESSURE: 1213600 528.752 -40.3018 33.0127 -67.924 1087.32 -77.5793 -64.0956 -57.8812 -1384.82 PRESSAVG: 1213600 593.087 98.6882 -18.3425 98.6882 761.965 95.0002 -14.2615 83.3792 -1410.53 GPRESSAVG: 1213600 592.33 101.196 -15.6348 104.433 767.012 96.7533 -15.6855 85.0573 -1416.9 ENERGY: 1213600 6390.3261 12227.3625 4960.2611 244.1899 -113879.0512 1317.8848 2.0580 0.0000 35033.9910 -53702.9779 306.9460 -88736.9689 -53512.6986 307.6718 -12257.6750 77.0834 454812.9659 -18.4923 -19.1848 SMD 1213700 -14.4804 -9.60039 -6.73432 0 0 -8.57444 PRESSURE: 1213700 -11553.4 -69.0015 -245.663 -69.0015 -11573 -15.4892 -235.931 -29.9672 -14103 GPRESSURE: 1213700 468.574 84.8706 -157.713 -74.6211 665.974 -7.61254 51.8976 5.86228 -1604.88 PRESSAVG: 1213700 534.609 18.7276 31.916 18.7276 873.068 -92.2756 42.908 -104.299 -1379.32 GPRESSAVG: 1213700 531.033 10.9965 24.4101 13.5971 863.995 -92.9331 46.4742 -112.608 -1377.23 ENERGY: 1213700 6437.9187 12172.2781 4953.8094 253.0248 -113675.8250 1156.5365 2.2918 0.0000 35057.2925 -53642.6733 307.1502 -88699.9658 -53457.0907 308.1202 -12409.8067 -156.7770 455629.2996 9.4531 5.9315 SMD 1213800 -14.6895 -9.30305 -6.32499 0 0 -151.119 PRESSURE: 1213800 -11386.1 0.757861 194.011 0.757861 -11628.2 -24.4696 193.312 -39.0238 -13699.8 GPRESSURE: 1213800 836.894 5.53122 113.528 117.922 900.514 -64.884 356.894 38.3967 -1405.16 PRESSAVG: 1213800 596.578 50.9826 134.05 50.9826 621.15 44.1455 135.747 29.8227 -1310.5 GPRESSAVG: 1213800 593.566 51.0981 127.795 49.1028 624.046 26.6385 135.077 40.2861 -1308.59 ENERGY: 1213800 6413.3998 12182.0010 4941.5068 234.7026 -113800.1322 1157.8200 2.4422 0.0000 35148.9856 -53719.2741 307.9536 -88868.2597 -53533.3628 307.0915 -12238.0167 110.7490 455269.1294 -30.9241 -30.3272 SMD 1213900 -14.8069 -9.15638 -6.38654 0 0 -130.086 PRESSURE: 1213900 -12222.4 -43.7085 270.756 -43.7085 -11834.8 -341.931 277.481 -354.655 -13108.3 GPRESSURE: 1213900 227.75 44.9914 189.749 191.473 407.401 -122.949 522.062 -240.619 -1136.11 PRESSAVG: 1213900 497.838 7.63173 200.656 7.63173 713.135 5.93764 202.323 -8.9349 -1220.18 GPRESSAVG: 1213900 499.097 16.0822 212.057 -1.35937 705.261 34.8835 203.391 -17.2851 -1225.06 ENERGY: 1213900 6401.1322 12215.4776 5005.7506 237.4741 -113575.6895 1030.3013 1.9603 0.0000 35011.9914 -53671.6021 306.7533 -88683.5935 -53489.2213 307.5605 -12388.4901 -166.9875 456462.0447 -3.0675 -6.8992 SMD 1214000 -15.142 -8.90455 -7.26062 0 -0 173.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1214000 -12224.5 96.6203 344.037 96.6203 -11764.4 466.082 345.374 459.22 -13139 GPRESSURE: 1214000 334.639 180.934 339.674 -21.8956 467.093 401.071 417.096 188.704 -1058.74 PRESSAVG: 1214000 514.813 -46.6993 166.626 -46.6993 644.073 85.3702 171.491 74.4502 -1250.93 GPRESSAVG: 1214000 522.75 -42.594 169.637 -31.6366 641.977 75.2786 168.888 80.5854 -1256.17 TIMING: 1214000 CPU: 27715, 0.0228173/step Wall: 27715, 0.0228173/step, 30.3344 hours remaining, 176.277344 MB of memory 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 6319.3982 12363.2358 5014.7717 245.5088 -113992.0889 1268.5697 2.5946 0.0000 35071.7298 -53706.2802 307.2767 -88778.0101 -53515.8442 307.3787 -12375.9715 -85.6678 454738.1467 -30.6822 -30.4815 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 -15.1864 -8.48481 -7.04149 0 -0 96.7471 PRESSURE: 1214100 -11360.9 14.6876 326.696 14.6876 -11574.2 -236.318 333.67 -247.701 -13494.6 GPRESSURE: 1214100 951.871 -180.135 161.689 -523.836 473.892 -112.244 233.452 -46.7061 -1332.49 PRESSAVG: 1214100 624.934 14.5281 158.032 14.5281 647.804 -64.3885 162.518 -76.167 -1275.61 GPRESSAVG: 1214100 618.11 6.5949 146.658 7.51182 649.018 -63.6481 153.989 -74.5847 -1268.16 ENERGY: 1214100 6482.2841 12209.5966 5044.4202 246.0912 -114017.9656 1318.1661 2.3392 0.0000 35005.2820 -53709.7863 306.6945 -88715.0683 -53530.1276 307.3831 -12143.2687 31.0917 455387.2200 -0.9557 -0.3456 SMD 1214200 -15.2965 -8.4609 -6.6016 0 0 -56.4162 PRESSURE: 1214200 -11274.9 86.8275 58.0412 86.8275 -12121.7 125.725 64.3495 120.888 -12675.7 GPRESSURE: 1214200 905.739 -136.755 -176.419 -166.612 323.423 211.303 -91.2813 227.102 -902.671 PRESSAVG: 1214200 546.897 -76.9053 163.949 -76.9053 723.816 -16.2894 169.506 -24.2177 -1221.01 GPRESSAVG: 1214200 546.219 -81.6662 167.993 -79.9281 725.157 -10.1549 181.138 -18.6836 -1220.82 ENERGY: 1214200 6319.2360 12250.7946 4960.4400 264.8270 -114017.5317 1420.2616 2.4826 0.0000 35109.3507 -53690.1392 307.6063 -88799.4899 -53505.4136 308.3043 -12024.1073 108.8305 456367.4331 16.5686 16.8516 SMD 1214300 -14.8535 -8.41538 -6.89473 0 -0 45.0677 PRESSURE: 1214300 -12011.6 522.817 403.182 522.817 -11727.3 63.397 409.923 69.034 -13249.2 GPRESSURE: 1214300 378.586 199.598 195.565 159.205 551.888 374.498 144.403 159.175 -1268.26 PRESSAVG: 1214300 539.88 48.4656 141.874 48.4656 526.679 -51.202 146.806 -49.2267 -1111.12 GPRESSAVG: 1214300 538.642 50.8704 142.481 62.0372 539.127 -52.4625 144.686 -60.3134 -1113.21 ENERGY: 1214300 6380.0740 12085.8479 4960.4779 239.7517 -114086.6910 1431.2677 2.1047 0.0000 35341.6185 -53645.5486 309.6413 -88987.1671 -53459.0272 308.0772 -12329.3665 -112.5963 456712.6463 -14.8533 -11.8123 SMD 1214400 -14.4845 -8.60848 -6.68618 0 0 -27.7307 PRESSURE: 1214400 -11367.2 331.92 21.3969 331.92 -11588.6 250.366 25.6576 248.851 -12762.8 GPRESSURE: 1214400 798.692 -37.6286 87.4954 104.015 801.643 85.7979 39.5684 92.2028 -896.849 PRESSAVG: 1214400 505.141 14.8363 119.608 14.8363 673.574 -9.90206 126.351 -9.79129 -1239.09 GPRESSAVG: 1214400 495.975 21.3288 115.411 16.4496 664.856 -19.2692 130.428 -11.0037 -1232.79 ENERGY: 1214400 6394.1769 12264.4557 4998.1177 264.2592 -114260.4982 1726.2602 1.1149 0.0000 34961.2584 -53650.8552 306.3088 -88612.1135 -53467.3061 308.1438 -11906.2049 234.4953 456265.1688 -20.1262 -23.9850 SMD 1214500 -14.6069 -8.9393 -6.25193 0 0 -178.933 PRESSURE: 1214500 -12144.8 -163.437 295.337 -163.437 -12231.9 -50.6015 306.326 -43.0759 -13757.8 GPRESSURE: 1214500 149.686 -307.823 164.447 -294.549 210.899 124.428 162.838 -86.5263 -1600.53 PRESSAVG: 1214500 566.107 71.229 63.567 71.229 637.054 42.2476 71.6579 45.0556 -1157.98 GPRESSAVG: 1214500 576.713 80.2959 61.9692 62.6756 631.139 43.7673 69.0008 44.9439 -1156.67 ENERGY: 1214500 6409.0574 12296.2655 4953.7861 244.1867 -113789.3597 1254.6646 2.0245 0.0000 34974.7170 -53654.6580 306.4267 -88629.3750 -53474.6957 307.4701 -12711.5113 -413.3152 457342.0864 15.0586 17.0611 SMD 1214600 -14.6523 -8.945 -6.41451 0 0 -122.801 PRESSURE: 1214600 -11463.7 104.763 287.811 104.763 -11426.5 360.254 294.801 374.548 -13062.8 GPRESSURE: 1214600 882.208 -83.8394 392.032 -39.1506 840.413 271.472 124.574 168.122 -743.208 PRESSAVG: 1214600 580.869 39.3037 95.5732 39.3037 756.549 25.1775 107.681 35.5733 -1327.18 GPRESSAVG: 1214600 581.109 17.4008 100.736 50.2066 757.747 25.321 99.8804 36.5451 -1330.53 ENERGY: 1214600 6333.2142 12369.1124 4987.9376 252.4670 -114086.1619 1590.8307 3.0150 0.0000 34858.0796 -53691.5054 305.4048 -88549.5850 -53508.5214 306.9201 -11984.3027 326.4712 456172.1749 3.4134 2.7741 SMD 1214700 -14.9048 -8.80669 -6.77121 0 -0 0.767723 PRESSURE: 1214700 -12121.3 -83.2379 -160.214 -83.2379 -11525.4 132.611 -156.778 140.063 -13516.2 GPRESSURE: 1214700 404.049 40.7064 -183.33 -98.7799 648.959 44.5197 -309.594 126.206 -1262.9 PRESSAVG: 1214700 513.353 -84.4966 76.8361 -84.4966 739.458 44.3466 82.2581 56.5717 -1299.32 GPRESSAVG: 1214700 510.02 -75.1699 75.1176 -98.3203 743.036 42.996 93.3195 55.6333 -1295.17 ENERGY: 1214700 6383.1113 12289.0187 5005.9215 274.8642 -114093.1680 1558.2274 2.3747 0.0000 34963.3110 -53616.3392 306.3268 -88579.6502 -53426.2788 306.8649 -12387.6300 -69.9627 455436.6423 -15.5024 -14.0363 SMD 1214800 -15.04 -8.38258 -6.9423 0 -0 59.8566 PRESSURE: 1214800 -12119.4 284.909 11.3034 284.909 -12293.4 47.0857 14.2104 53.1802 -13485.4 GPRESSURE: 1214800 330.292 325.398 48.5057 381.442 199.799 -20.6408 23.7283 205.525 -1355.27 PRESSAVG: 1214800 659.901 -9.45858 81.3198 -9.45858 728.571 -16.5447 84.732 -10.2407 -1331.38 GPRESSAVG: 1214800 663.762 -19.3679 82.9037 1.1895 728.993 -19.1764 65.6973 -8.20693 -1338.24 ENERGY: 1214800 6336.7710 12335.1833 4964.7117 259.6829 -113665.6861 1225.7095 1.6393 0.0000 35048.5830 -53493.4053 307.0739 -88541.9883 -53310.4804 307.4537 -12632.7334 -275.0607 456230.0841 19.0322 18.1732 SMD 1214900 -15.3111 -8.71814 -6.61203 0 0 -55.2247 PRESSURE: 1214900 -11051.5 8.85479 -149.626 8.85479 -11607 29.1152 -152.012 36.6386 -13218 GPRESSURE: 1214900 1256.19 71.7884 -142.062 169.174 883.513 64.1154 -87.5354 403.057 -969.341 PRESSAVG: 1214900 633.111 -5.04289 74.3302 -5.04289 737.487 78.7738 74.418 84.4234 -1350.95 GPRESSAVG: 1214900 631.879 7.0525 71.0454 -22.9436 732.256 76.424 91.4419 85.7995 -1346.77 ENERGY: 1214900 6371.3309 12452.3598 4937.6932 268.7492 -114165.9855 1636.8602 2.3596 0.0000 35048.4401 -53448.1925 307.0726 -88496.6327 -53267.6024 307.6550 -11958.8483 390.1196 454629.1160 6.5507 5.7884 SMD 1215000 -14.3995 -9.20006 -6.34394 0 0 -148.705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1215000 -12390.9 138.393 -252.857 138.393 -11752.4 192.795 -239.435 191.899 -13955.5 GPRESSURE: 1215000 117.832 249.844 -99.4951 83.708 441.078 39.5621 63.1229 84.6427 -1812.74 PRESSAVG: 1215000 626.698 10.5186 176.685 10.5186 680.003 77.9022 184.766 80.4469 -1359.45 GPRESSAVG: 1215000 633.259 0.645797 174.243 20.4393 677.289 83.0114 179.233 72.0655 -1367.17 TIMING: 1215000 CPU: 27737.8, 0.0228538/step Wall: 27737.8, 0.0228538/step, 30.3765 hours remaining, 176.277344 MB of memory 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 6420.4135 12278.8698 4988.7494 242.7185 -113713.5283 1288.3434 3.9896 0.0000 35047.1715 -53443.2726 307.0615 -88490.4441 -53260.1919 308.8549 -12699.5917 -417.9415 455723.3625 -17.5822 -18.8745 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 -14.1756 -9.48606 -6.37845 0 0 -137.066 PRESSURE: 1215100 -11240.6 126.492 -72.0735 126.492 -11061.2 120.382 -72.6629 130.009 -13174.6 GPRESSURE: 1215100 1233.68 110.133 8.40873 88.8768 1067.5 -63.7243 133.844 165.991 -929.299 PRESSAVG: 1215100 614.945 168.262 39.7932 168.262 714.372 57.4725 45.9017 62.2269 -1346.52 GPRESSAVG: 1215100 599.24 171.467 40.8934 168.498 721.252 63.9518 45.1107 71.2346 -1337.27 ENERGY: 1215100 6340.6022 12272.6792 4994.2891 235.7988 -113916.3901 1447.8685 3.4888 0.0000 35290.2163 -53331.4473 309.1909 -88621.6635 -53144.1598 308.8122 -11825.4796 457.2943 455191.9221 -5.7355 -5.5910 SMD 1215200 -14.8598 -8.63699 -6.41608 0 0 -124.339 PRESSURE: 1215200 -11647.6 228.721 382.505 228.721 -11305.6 65.0726 383.292 76.6199 -14248.2 GPRESSURE: 1215200 673.185 30.2019 280.448 228.115 459.045 -135.795 358.155 -186.99 -1818.31 PRESSAVG: 1215200 694.053 13.4799 29.8386 13.4799 759.951 8.15623 27.5424 17.0847 -1409.03 GPRESSAVG: 1215200 698.081 10.0543 31.8341 8.38862 752.888 1.80937 31.8376 14.8177 -1407.17 ENERGY: 1215200 6494.3375 12285.2343 5059.3354 256.8050 -113750.3576 1128.3795 2.7872 0.0000 35174.1708 -53349.3079 308.1742 -88523.4787 -53169.4865 309.5431 -12400.4716 -228.6917 455874.9138 14.9895 14.6011 SMD 1215300 -15.1428 -8.66668 -6.47758 0 0 -103.323 PRESSURE: 1215300 -11666.3 38.4262 227.269 38.4262 -11788.9 -30.5397 232.006 -34.4349 -13788.4 GPRESSURE: 1215300 320.5 100.194 61.1265 109.028 402.604 -99.8304 164.714 -221.474 -1772.3 PRESSAVG: 1215300 638.458 86.436 73.4988 86.436 626.752 26.4217 74.6146 32.4014 -1259.7 GPRESSAVG: 1215300 639.007 95.4407 87.3552 86.7376 634.494 32.0692 70.1381 22.0451 -1268.23 ENERGY: 1215300 6528.5814 12235.9800 4944.7782 244.7946 -113676.4144 1223.7531 3.8551 0.0000 35107.3302 -53387.3418 307.5886 -88494.6720 -53211.1167 308.4141 -12414.5089 -349.7323 456030.2945 1.8351 1.7563 SMD 1215400 -14.7858 -8.49762 -6.80964 0 -0 11.6863 PRESSURE: 1215400 -11543 -6.90994 -42.7322 -6.90994 -11420 342.562 -40.8675 324.587 -13126.9 GPRESSURE: 1215400 982.812 79.6426 67.7448 89.1997 1044.11 119.183 166.283 278.979 -798.519 PRESSAVG: 1215400 713.52 58.8207 108.121 58.8207 677.52 97.5621 112.911 85.2924 -1374.9 GPRESSAVG: 1215400 713.111 54.2974 92.8538 61.8369 683.393 86.4682 121.273 104.536 -1363.12 ENERGY: 1215400 6378.1757 12234.2027 5021.1536 250.5327 -113915.0034 1381.4033 5.0764 0.0000 35189.4532 -53455.0057 308.3081 -88644.4589 -53269.1747 308.4640 -12029.9773 409.4665 454537.7261 5.3796 11.1265 SMD 1215500 -14.6996 -8.14417 -6.8591 0 -0 28.5209 PRESSURE: 1215500 -12251.5 209.372 27.295 209.372 -12072.3 -8.86904 36.3743 -24.7722 -13857 GPRESSURE: 1215500 256.899 9.44621 103.696 158.466 339.61 -168.941 49.3482 -33.2204 -1489.16 PRESSAVG: 1215500 480.761 26.5779 72.953 26.5779 587.712 107.804 75.6879 91.4942 -1123.26 GPRESSAVG: 1215500 482.841 31.4317 79.0148 27.4267 587.521 122.55 68.6231 78.2552 -1129.7 ENERGY: 1215500 6386.3546 12219.1277 4993.8659 236.3241 -113851.8994 1266.0799 4.2616 0.0000 35280.8934 -53464.9923 309.1092 -88745.8857 -53283.7188 308.8315 -12726.9028 -297.5517 456121.7303 -18.2638 -19.7806 SMD 1215600 -14.4803 -8.32029 -6.51682 0 0 -90.7314 PRESSURE: 1215600 -12423.6 155.87 103.213 155.87 -11687.3 53.0328 105.97 40.4076 -13694.6 GPRESSURE: 1215600 237.113 -59.441 150.779 -15.7174 481.186 78.6032 216.794 -41.504 -1462.19 PRESSAVG: 1215600 506.176 79.4165 94.5581 79.4165 765.439 77.3029 100.791 63.2363 -1256.56 GPRESSAVG: 1215600 512.477 83.363 104.302 82.8114 749.596 64.0511 95.3132 64.8651 -1263 ENERGY: 1215600 6321.6930 12294.7318 5018.3518 253.2305 -113545.7631 1159.0584 2.5153 0.0000 35128.2325 -53367.9498 307.7717 -88496.1823 -53186.5340 309.3714 -12601.8320 -247.9623 455906.7840 5.0194 -0.3081 SMD 1215700 -14.1751 -8.01561 -6.84695 0 -0 23.6044 PRESSURE: 1215700 -12559.9 354.11 163.128 354.11 -11777.7 -229.842 167.647 -240.609 -13798.4 GPRESSURE: 1215700 -61.5585 340.596 204.441 111.299 589.044 -320.335 22.9232 -108.582 -1648.28 PRESSAVG: 1215700 480.283 76.1583 131.492 76.1583 768.058 29.3991 137.175 17.1681 -1297.21 GPRESSAVG: 1215700 474.6 63.7825 130.65 80.3657 772.26 41.935 140.921 19.8263 -1300.62 ENERGY: 1215700 6374.3149 12227.3409 4975.8699 255.0361 -113628.5960 1156.6228 2.9633 0.0000 35292.0980 -53344.3502 309.2074 -88636.4482 -53162.2091 308.5489 -12712.0049 -373.5977 455958.5555 -16.2909 -17.9201 SMD 1215800 -13.7347 -8.3328 -7.081 0 -0 104.567 PRESSURE: 1215800 -11530.7 127.05 28.2042 127.05 -11254 260.863 33.6688 248.069 -13703.2 GPRESSURE: 1215800 700.687 328.25 109.054 320.126 872.79 117.959 -51.0256 147.745 -1322.9 PRESSAVG: 1215800 583.446 44.3425 116.436 44.3425 823.372 38.3131 122.408 24.6335 -1398.03 GPRESSAVG: 1215800 580.186 61.5205 102.021 37.4916 830.787 31.9807 125.207 24.607 -1393.05 ENERGY: 1215800 6417.8146 12294.2639 4983.4462 240.2803 -113644.7899 1273.5890 2.9315 0.0000 35089.8580 -53342.6065 307.4355 -88432.4645 -53148.9549 307.9927 -12162.6147 83.5245 455642.6576 2.9302 5.9749 SMD 1215900 -14.3153 -8.66056 -6.52128 0 0 -90.2263 PRESSURE: 1215900 -10530.1 473.157 -93.3943 473.157 -10770 -15.4508 -88.4114 -30.5141 -13172.6 GPRESSURE: 1215900 1544.69 365.174 38.605 433.013 1256.96 130.664 -130.212 120.89 -804.708 PRESSAVG: 1215900 588.359 150.355 134.256 150.355 841.836 61.4447 139.658 46.0009 -1413.29 GPRESSAVG: 1215900 588.656 145.402 148.959 152.081 833.802 61.6182 131.339 51.5678 -1413.37 ENERGY: 1215900 6368.0104 12409.3696 4994.8856 243.5948 -114182.2664 1675.4441 3.2095 0.0000 35067.5585 -53420.1938 307.2401 -88487.7523 -53234.8481 308.3224 -11490.8931 665.6459 454276.2989 5.6350 3.0305 SMD 1216000 -14.8364 -8.76258 -6.65203 0 0 -45.1508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1216000 -11520.6 59.4327 115.613 59.4327 -11132 118.303 125.474 109.08 -13957.1 GPRESSURE: 1216000 679.939 27.0337 89.5062 21.0916 967.328 238.644 202.213 191.975 -1526.62 PRESSAVG: 1216000 700.842 114.276 50.5042 114.276 733.442 -53.4451 60.2475 -64.1418 -1448.82 GPRESSAVG: 1216000 704.458 116.728 40.8266 109.347 736.581 -40.9284 64.5693 -74.8803 -1443.21 TIMING: 1216000 CPU: 27760.6, 0.0228002/step Wall: 27760.6, 0.0228002/step, 30.299 hours remaining, 176.277344 MB of memory 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 6342.6270 12166.2887 5039.1904 247.7856 -113914.3828 1437.6586 4.1296 0.0000 35191.6293 -53485.0738 308.3272 -88676.7031 -53298.0320 308.5943 -12203.2367 40.2144 454639.4159 -4.8469 -0.7231 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 -15.0536 -8.71059 -6.59594 0 0 -64.983 PRESSURE: 1216100 -11462.6 217.012 183.579 217.012 -10962.1 49.5223 189.6 30.9889 -13140.4 GPRESSURE: 1216100 878.645 70.0653 297.968 61.0756 1139.47 182.724 96.5596 19.2868 -673.317 PRESSAVG: 1216100 506.145 54.9555 53.2803 54.9555 878.984 53.3589 58.0334 38.8513 -1376.08 GPRESSAVG: 1216100 507.413 42.7613 59.1054 58.2139 880.194 43.8203 52.1153 36.2929 -1371.31 ENERGY: 1216100 6317.4724 12320.8337 4962.8871 239.0083 -114310.6169 1687.1129 3.4589 0.0000 35265.3157 -53514.5280 308.9728 -88779.8436 -53326.8465 308.7641 -11855.0537 448.2672 453931.7691 3.0151 5.4341 SMD 1216200 -14.8149 -8.2295 -6.37705 0 0 -141.371 PRESSURE: 1216200 -11878.2 -98.7891 22.2985 -98.7891 -11200.6 -9.8734 35.6165 -27.2579 -13724.9 GPRESSURE: 1216200 576.534 -128.77 109.842 -77.895 863.019 -11.3254 74.7393 -17.8927 -1282.95 PRESSAVG: 1216200 576.311 71.4845 92.303 71.4845 803.227 -61.3018 101.835 -79.2505 -1317.16 GPRESSAVG: 1216200 577.634 75.1315 92.1361 76.2448 802.654 -61.5161 112.973 -71.5082 -1327.04 ENERGY: 1216200 6400.7239 12091.9767 5041.7336 261.9391 -113906.8723 1470.9761 4.1988 0.0000 35068.4862 -53566.8379 307.2483 -88635.3241 -53375.6320 308.4503 -12267.8656 52.2001 454260.4715 20.7926 17.7509 LDB: ============= START OF LOAD BALANCING ============== 27773.9 LDB: ============== END OF LOAD BALANCING =============== 27773.9 SMD 1216300 -14.7169 -8.74278 -6.63118 0 0 -53.4352 PRESSURE: 1216300 -12497 127.555 250.222 127.555 -11690.6 427.088 258.94 408.943 -14320.2 GPRESSURE: 1216300 43.8608 118.013 280.647 -4.90277 152.813 398.882 254.062 79.2846 -1814.58 PRESSAVG: 1216300 582.215 17.5015 58.2737 17.5015 761.768 48.1037 71.2382 33.5533 -1355.12 GPRESSAVG: 1216300 583.215 20.2361 62.1221 20.7777 765.005 58.5912 73.6825 25.809 -1353.07 ENERGY: 1216300 6396.5429 12282.0889 5031.6215 240.8763 -113549.5261 1102.4447 2.8838 0.0000 35010.6076 -53482.4603 306.7412 -88493.0679 -53294.3341 307.4828 -12835.9297 -539.3004 455319.8629 -3.7126 -1.6154 LDB: ============= START OF LOAD BALANCING ============== 27776.2 LDB: TIME 27776.2 LOAD: AVG 1.56524 MAX 1.61511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28615 LDB: TIME 27776.2 LOAD: AVG 1.56524 MAX 1.61511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28615 LDB: ============== END OF LOAD BALANCING =============== 27776.2 SMD 1216400 -14.8087 -8.9477 -6.80559 0 -0 6.80547 PRESSURE: 1216400 -11863 -23.8492 -9.60698 -23.8492 -11367.2 44.5361 -5.26655 34.8533 -13341.2 GPRESSURE: 1216400 822.098 193.22 -47.6067 89.6949 886.496 100.755 314.338 1.36764 -1038.79 PRESSAVG: 1216400 606.411 57.6775 35.1195 57.6775 906.074 38.9023 39.47 27.175 -1543.28 GPRESSAVG: 1216400 610.555 55.0738 25.3966 58.0879 899.252 28.9811 31.9574 33.0315 -1541.96 ENERGY: 1216400 6288.9647 12256.7998 4985.0122 252.6335 -113849.6194 1396.6614 2.8542 0.0000 35128.6457 -53538.0479 307.7753 -88666.6936 -53346.3967 307.4795 -12190.4723 223.2668 454068.8690 -10.2643 -10.7175 SMD 1216500 -14.7173 -8.67122 -6.96548 0 -0 62.0016 PRESSURE: 1216500 -12214.2 -214.686 -60.4908 -214.686 -11343.5 9.94247 -51.9909 7.0255 -13475.7 GPRESSURE: 1216500 392.091 123.847 115.592 -94.0187 918.005 294.122 148.802 39.4507 -1396.81 PRESSAVG: 1216500 565.746 -14.8238 88.1252 -14.8238 725.522 109.418 96.7718 101.091 -1312.61 GPRESSAVG: 1216500 557.145 -16.4308 90.1667 -24.7012 732.225 108.975 104.502 116.713 -1314.77 ENERGY: 1216500 6470.5543 12388.9977 4977.2012 253.2865 -113779.1831 1241.2662 2.7069 0.0000 35015.9894 -53429.1810 306.7883 -88445.1704 -53247.1881 307.3437 -12344.4372 -28.9044 455065.1550 -7.1126 -8.4673 SMD 1216600 -14.5909 -8.48072 -6.4354 0 0 -122.49 PRESSURE: 1216600 -11750.3 181.444 57.4387 181.444 -11414.8 150.206 66.2931 142.444 -13979.9 GPRESSURE: 1216600 686.441 239.378 -82.164 201.068 1090.4 103.308 -27.9405 58.4703 -1423.74 PRESSAVG: 1216600 623.376 67.7814 99.4051 67.7814 819.523 12.1648 105.038 9.91048 -1407.26 GPRESSAVG: 1216600 621.119 68.3273 97.8197 81.3474 828.348 10.7093 92.4426 1.15352 -1405.35 ENERGY: 1216600 6368.3223 12201.4540 4987.1908 251.4022 -113706.4080 1306.8479 1.6828 0.0000 35145.1657 -53444.3422 307.9201 -88589.5079 -53252.2758 308.9507 -12381.6543 117.6995 454410.5255 11.8808 14.7062 SMD 1216700 -14.2684 -8.63539 -5.76843 0 0 -354.539 PRESSURE: 1216700 -12024 98.1269 -296.78 98.1269 -10965.5 264.303 -287.379 261.919 -12848.8 GPRESSURE: 1216700 569.916 -98.8625 -357.088 -25.9911 1295.97 255.46 -289.204 323.994 -741.681 PRESSAVG: 1216700 507.118 22.8542 14.7748 22.8542 742.863 70.9286 25.7992 65.7089 -1286.2 GPRESSAVG: 1216700 494.442 17.3422 22.3559 13.1847 739.06 65.2223 30.6829 69.9309 -1283.03 ENERGY: 1216700 6414.1262 12122.1082 4999.3016 245.1363 -113883.0819 1402.4166 1.6531 0.0000 35234.8565 -53463.4834 308.7059 -88698.3399 -53274.6477 308.0867 -11946.0999 374.7358 454091.0741 -12.0722 -16.5089 SMD 1216800 -14.232 -8.45545 -6.03298 0 0 -262.986 PRESSURE: 1216800 -11891.2 288.999 40.7058 288.999 -11846.9 249.522 54.3295 244.118 -13458.3 GPRESSURE: 1216800 515.423 243.549 -96.3433 305.151 582.669 215.895 -144.714 -0.312904 -1383.55 PRESSAVG: 1216800 509.475 67.7388 185.364 67.7388 730.689 141.361 199.067 139.531 -1172.23 GPRESSAVG: 1216800 516.759 77.825 180.911 72.6353 725.831 147.994 203.525 133.39 -1173.8 ENERGY: 1216800 6390.8392 12164.0529 5001.8403 265.2701 -113660.9275 1266.6711 2.3207 0.0000 35168.7069 -53401.2263 308.1263 -88569.9332 -53213.3032 308.3271 -12398.8005 -95.1509 455144.9260 22.6460 22.9293 SMD 1216900 -14.2342 -8.1231 -6.90476 0 -0 39.5193 PRESSURE: 1216900 -11627.6 61.5979 305.741 61.5979 -11385.3 -356.511 313.346 -361.737 -13998.2 GPRESSURE: 1216900 496.383 -96.1687 92.8426 -98.3636 736.642 -189.103 106.571 -142.157 -1909.49 PRESSAVG: 1216900 490.218 46.1998 145.309 46.1998 837.823 51.5781 156.104 44.0294 -1259.96 GPRESSAVG: 1216900 497.257 38.9258 151.653 41.4863 835.657 55.5627 147.965 49.6236 -1264.5 ENERGY: 1216900 6373.1195 12252.3060 4963.2654 234.4734 -113713.9304 1267.8137 3.5513 0.0000 35227.8917 -53391.5094 308.6449 -88619.4011 -53203.0076 308.7251 -12337.0358 -225.4897 454446.9067 22.6932 22.8061 SMD 1217000 -14.6541 -8.56555 -6.94197 0 -0 52.0979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1217000 -11253.4 104.202 -26.0534 104.202 -11369.5 -22.9614 -17.9362 -27.9558 -13572.4 GPRESSURE: 1217000 534.365 72.2739 -27.9546 -61.1515 658.269 43.2086 30.5712 -17.3157 -1482.74 PRESSAVG: 1217000 536.961 210.372 183.366 210.372 844.901 4.20729 190.163 -0.107225 -1359.99 GPRESSAVG: 1217000 540.263 210.787 174.731 211.183 844.458 -1.98981 197.005 -9.16443 -1360.32 TIMING: 1217000 CPU: 27783.4, 0.0227761/step Wall: 27783.4, 0.0227761/step, 30.2606 hours remaining, 176.277344 MB of memory 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 6374.1802 12293.7706 5017.1211 262.9375 -113573.5171 1257.6839 3.0765 0.0000 35023.8202 -53340.9270 306.8569 -88364.7472 -53151.8675 308.6252 -12065.0987 -96.7031 454618.3225 7.2891 8.1330 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 -14.858 -8.93672 -6.37383 0 0 -145.619 PRESSURE: 1217100 -11757.4 555.27 -91.5795 555.27 -12106.3 -72.0255 -82.5531 -81.0456 -13712 GPRESSURE: 1217100 391.539 438.335 82.3577 290.103 185.657 221.08 -177.197 81.525 -1593.14 PRESSAVG: 1217100 611.487 97.5903 229.228 97.5903 866.307 57.4589 240.785 51.5762 -1467.66 GPRESSAVG: 1217100 610.791 95.7156 233.764 96.3996 873.22 55.219 251.082 56.0982 -1464.42 ENERGY: 1217100 6304.7862 12268.8201 4971.4709 252.8394 -113551.4663 1162.9301 1.3155 0.0000 35217.2617 -53372.0423 308.5517 -88589.3040 -53182.6451 308.6764 -12525.2529 -338.6483 456206.8794 3.3796 6.5322 SMD 1217200 -14.7864 -8.72156 -6.03608 0 0 -263.299 PRESSURE: 1217200 -11527.5 38.3055 372.563 38.3055 -11711.3 -361.595 382.614 -378.449 -13897.5 GPRESSURE: 1217200 762.793 -60.0484 20.5052 -44.2838 500.418 -205.182 146.535 -279.973 -1728.93 PRESSAVG: 1217200 642.404 96.5528 227.204 96.5528 792.665 -71.9016 237.96 -84.7284 -1417.88 GPRESSAVG: 1217200 644.775 100.26 221.696 100.189 788.659 -69.1998 224.344 -81.1334 -1415.95 ENERGY: 1217200 6355.1652 12269.9112 5008.8891 270.5535 -113635.3171 1150.8787 0.7315 0.0000 35177.5985 -53401.5894 308.2042 -88579.1880 -53214.3039 308.7935 -12378.7545 -155.2388 455825.4011 5.7303 5.8267 SMD 1217300 -14.7331 -8.53288 -6.71991 0 0 -26.0851 PRESSURE: 1217300 -11742.8 -88.5863 199.876 -88.5863 -11452.8 -125.664 202.112 -136.388 -13901.2 GPRESSURE: 1217300 865.41 -372.035 71.8135 -192.226 923.312 -106.734 0.811428 91.4454 -1709.27 PRESSAVG: 1217300 652.482 91.8513 159.725 91.8513 805.504 -114.675 164.391 -128.397 -1517.21 GPRESSAVG: 1217300 655.548 96.7795 166.153 84.7159 807.644 -110.947 159.869 -133.017 -1520.01 ENERGY: 1217300 6405.6896 12199.1631 5003.6370 246.0832 -113751.0677 1373.4582 0.5298 0.0000 35123.5201 -53398.9867 307.7304 -88522.5067 -53209.0165 307.7155 -12365.5880 26.4854 455360.8078 -19.7409 -18.9409 SMD 1217400 -14.5517 -8.51742 -7.23611 0 -0 152.892 PRESSURE: 1217400 -11637.1 74.6096 521.5 74.6096 -11297.2 170.297 516.274 162.154 -12790.7 GPRESSURE: 1217400 955.374 87.1127 205.243 -14.4191 976.154 77.56 334.874 224.558 -768.658 PRESSAVG: 1217400 634.411 56.3466 180.635 56.3466 819.881 -66.2862 180.386 -75.2266 -1416.77 GPRESSAVG: 1217400 634.523 57.1668 174.249 57.8231 820.347 -73.7227 183.459 -74.8337 -1420.81 ENERGY: 1217400 6316.6893 12278.2182 5005.7039 247.8579 -114078.6585 1447.4730 1.6149 0.0000 35271.8264 -53509.2748 309.0298 -88781.1012 -53320.5985 308.9561 -11908.3286 387.6233 453840.1447 12.5077 11.3515 SMD 1217500 -14.353 -8.7054 -7.17872 0 -0 132.606 PRESSURE: 1217500 -11872.8 206.54 444.042 206.54 -11319.8 -158.311 440.232 -166.7 -13138.5 GPRESSURE: 1217500 658.478 75.8744 350.616 54.7845 888.837 109.569 327.158 -132.986 -1074.05 PRESSAVG: 1217500 593.592 39.7356 258.445 39.7356 787.332 -85.6102 252.921 -94.8126 -1265.32 GPRESSAVG: 1217500 586.228 30.5953 261.672 38.811 788.789 -79.203 250.536 -93.7566 -1263.5 ENERGY: 1217500 6368.4594 12296.9569 5065.2731 260.3477 -114116.0269 1444.8152 2.0672 0.0000 35148.5837 -53529.5237 307.9500 -88678.1074 -53341.2971 308.5013 -12110.3502 157.7541 454302.7409 38.5339 37.1737 SMD 1217600 -14.0696 -8.64425 -6.89761 0 -0 34.6032 PRESSURE: 1217600 -11868.5 115.615 171.061 115.615 -11012.8 -182.233 163.938 -196.887 -12986.3 GPRESSURE: 1217600 853.976 83.633 -98.1322 -3.13328 1134.46 22.2474 23.5657 -105.919 -909.593 PRESSAVG: 1217600 519.645 26.4541 143.659 26.4541 767.846 -100.597 140.295 -112.209 -1224.76 GPRESSAVG: 1217600 520.194 37.2142 152.783 30.6103 769.107 -97.2138 138.172 -114.474 -1228.16 ENERGY: 1217600 6322.1563 12288.6621 5040.6068 251.2345 -113930.3304 1430.9832 3.2583 0.0000 35057.6721 -53535.7570 307.1535 -88593.4291 -53352.3909 308.7108 -11955.8691 359.6162 454207.7651 20.9116 20.3803 SMD 1217700 -13.6659 -8.71198 -6.52904 0 0 -93.7831 PRESSURE: 1217700 -12076.3 6.27089 305.309 6.27089 -11357.9 -14.7099 303.375 -24.696 -13470.3 GPRESSURE: 1217700 696.448 20.0049 53.8977 76.2578 626.221 -36.8824 -3.15653 51.3536 -1514.75 PRESSAVG: 1217700 470.639 48.1234 155.564 48.1234 788.395 50.4263 149.955 35.7187 -1287.95 GPRESSAVG: 1217700 471.12 55.5081 140.946 49.1135 789.071 41.1632 163.768 34.4197 -1286.5 ENERGY: 1217700 6357.5824 12171.1877 5010.8717 250.5268 -114219.0353 1458.1076 3.9899 0.0000 35454.2438 -53512.5254 310.6280 -88966.7692 -53323.0962 309.2066 -12301.5162 -64.0284 453930.6430 -9.6391 -8.7687 SMD 1217800 -13.8843 -8.53107 -6.37551 0 0 -147.465 PRESSURE: 1217800 -11876.6 -98.4803 247.79 -98.4803 -10933.3 28.4397 242.845 20.074 -13160.8 GPRESSURE: 1217800 786.751 -83.2398 145.433 2.38511 994.866 73.6669 89.3361 -148.529 -1140.96 PRESSAVG: 1217800 570.094 -66.2082 51.5182 -66.2082 746.609 17.3437 48.7158 7.2006 -1331.74 GPRESSAVG: 1217800 565.881 -73.1644 60.5851 -56.0811 742.858 24.881 42.3304 11.0849 -1334.71 ENERGY: 1217800 6285.4992 12404.1748 4996.7139 230.0616 -113957.7003 1465.6446 2.6821 0.0000 35138.2486 -53434.6754 307.8595 -88572.9240 -53244.8506 309.0116 -11990.2325 213.5529 454112.2794 -5.0120 -8.6582 SMD 1217900 -14.3164 -8.65465 -6.90858 0 -0 37.3716 PRESSURE: 1217900 -11952.2 -22.0603 44.623 -22.0603 -11620.2 -118.683 38.7739 -137.772 -13261.3 GPRESSURE: 1217900 767.297 128.484 -66.0898 14.8816 887.898 -212.407 -190.72 -302.234 -1022.98 PRESSAVG: 1217900 542.581 28.8175 37.8299 28.8175 789.338 -29.9737 32.7944 -43.3766 -1246.89 GPRESSAVG: 1217900 545.57 32.8402 28.7177 18.097 789.81 -19.4562 32.5272 -51.9247 -1238.94 ENERGY: 1217900 6365.6275 12180.5153 5013.0390 235.4664 -114027.6472 1508.7472 1.5669 0.0000 35353.4279 -53369.2570 309.7447 -88722.6849 -53192.5488 309.7262 -12277.8826 210.7378 454908.3603 28.3419 32.1452 SMD 1218000 -14.7581 -8.94703 -6.82578 0 -0 8.26128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1218000 -11680.7 67.1252 87.7105 67.1252 -11530.2 198.66 81.5758 184.309 -12675.7 GPRESSURE: 1218000 519.6 216.113 48.9344 66.9347 819.769 287.598 10.9273 78.5845 -968.562 PRESSAVG: 1218000 564.578 23.9354 -15.8934 23.9354 619.255 -41.6809 -21.7154 -60.6115 -1211.16 GPRESSAVG: 1218000 565.507 17.2465 -14.5138 27.7688 625.13 -51.5169 -17.8077 -53.4081 -1219.03 TIMING: 1218000 CPU: 27806.3, 0.0228762/step Wall: 27806.3, 0.0228762/step, 30.3873 hours remaining, 176.277344 MB of memory 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 6339.6316 12324.8984 4995.2913 249.8202 -113867.2850 1386.6682 2.0942 0.0000 35263.6349 -53305.2462 308.9580 -88568.8812 -53119.3017 309.3066 -11962.2142 123.6023 454031.9279 -9.1092 -9.4640 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 -14.4471 -9.12882 -6.80044 0 0 -0.889953 PRESSURE: 1218100 -11690.5 -56.8137 99.7125 -56.8137 -11946.2 193.784 93.6178 187.704 -12475.9 GPRESSURE: 1218100 633.24 18.9931 9.33644 58.1967 713.617 152.621 300.619 -29.4085 -661.514 PRESSAVG: 1218100 527.669 -10.4668 14.9982 -10.4668 653.869 -99.161 9.87236 -108.66 -1147.56 GPRESSAVG: 1218100 521.44 -16.4934 20.1922 -9.50658 653.091 -95.2644 14.0887 -111.001 -1142.18 ENERGY: 1218100 6429.0162 12331.7007 5011.9670 252.4699 -114014.7436 1465.0040 1.2227 0.0000 35196.2122 -53327.1508 308.3673 -88523.3630 -53145.4585 309.5017 -12037.5713 228.4475 453982.3186 11.3268 10.7844 SMD 1218200 -14.2497 -8.82819 -6.64105 0 0 -56.6095 PRESSURE: 1218200 -12362 -225.187 299.459 -225.187 -11676.3 131.16 296.197 122.655 -13334.2 GPRESSURE: 1218200 320.04 -266.546 260.266 -191.559 818.001 223.007 248.901 374.326 -1142.87 PRESSAVG: 1218200 516.232 51.2582 4.15447 51.2582 645.978 -39.479 -1.362 -44.5788 -1164.49 GPRESSAVG: 1218200 522.455 53.1181 8.30399 48.0877 649.549 -45.8526 -5.08192 -38.2146 -1166.9 ENERGY: 1218200 6471.7398 12192.7018 5013.5394 238.3604 -113773.2721 1329.5427 1.5652 0.0000 35322.3559 -53203.4668 309.4725 -88525.8227 -53022.8907 308.8595 -12457.5102 -1.6095 454100.0548 -0.7586 1.7014 SMD 1218300 -14.2643 -8.99133 -6.45985 0 0 -119.903 PRESSURE: 1218300 -11948.8 -38.5541 36.0815 -38.5541 -11478.7 94.1734 28.9682 90.5444 -12950.3 GPRESSURE: 1218300 395.368 -119.158 39.3122 -59.5575 646.54 141.613 73.3357 143.676 -1096.64 PRESSAVG: 1218300 553.174 -6.59512 82.3436 -6.59512 643.893 -28.5582 79.3807 -34.778 -1172.17 GPRESSAVG: 1218300 548.144 -8.67874 75.0221 -3.38377 635.008 -24.252 82.0809 -41.2581 -1172 ENERGY: 1218300 6399.5399 12188.5129 4994.2311 254.8401 -113462.9507 1123.0309 2.5245 0.0000 35254.3663 -53245.9051 308.8768 -88500.2713 -53065.2157 308.9955 -12125.9345 -18.2450 454307.4230 8.2991 3.7177 SMD 1218400 -14.309 -8.82466 -6.16723 0 0 -221.906 PRESSURE: 1218400 -11890 -228.501 113.534 -228.501 -11681.3 117.761 112.006 110.954 -13144.2 GPRESSURE: 1218400 774.209 -535.604 334.738 -92.5853 873.239 88.7953 192.053 155.876 -916.131 PRESSAVG: 1218400 514.442 7.69861 29.717 7.69861 616.175 116.988 24.1863 112.324 -1169.12 GPRESSAVG: 1218400 513.183 4.89532 27.3634 5.25083 615.884 106.315 29.6419 118.639 -1177.22 ENERGY: 1218400 6398.9405 12292.4206 5029.0049 231.3218 -113779.1185 1399.4022 2.5052 0.0000 35207.5571 -53217.9663 308.4667 -88425.5234 -53033.1866 308.8802 -12238.4719 243.7724 454089.6470 -12.8339 -16.0514 SMD 1218500 -13.9934 -8.74152 -6.69086 0 0 -40.3455 PRESSURE: 1218500 -11874.2 84.0747 -174.136 84.0747 -12047.6 -45.7831 -170.74 -62.2648 -13767.4 GPRESSURE: 1218500 690.296 -66.4592 7.13138 175.144 586.5 41.0883 -77.8817 -160.415 -1489.27 PRESSAVG: 1218500 549.755 9.35669 19.5707 9.35669 655.254 -54.7312 23.1951 -66.9859 -1194.89 GPRESSAVG: 1218500 554.952 16.521 24.8006 3.79585 662.121 -58.714 19.474 -62.7087 -1185.2 ENERGY: 1218500 6436.1686 12344.7384 5000.8996 247.0147 -113782.8711 1311.4623 2.9080 0.0000 35206.6205 -53233.0590 308.4585 -88439.6795 -53047.8990 308.5164 -12563.0649 -70.8259 454597.0081 3.3735 10.6237 SMD 1218600 -13.7612 -8.56126 -6.93966 0 -0 45.7366 PRESSURE: 1218600 -11223.4 157.758 -469.987 157.758 -11238.5 -42.4148 -463.128 -67.1039 -13325.2 GPRESSURE: 1218600 998.459 59.0829 -219.026 -5.41919 1088.59 -87.8453 -82.2599 -86.3237 -1181.05 PRESSAVG: 1218600 642.455 43.7905 -17.2198 43.7905 623.512 -24.1877 -11.8011 -47.6125 -1223.48 GPRESSAVG: 1218600 641.761 37.3961 -18.3734 49.9719 622.136 -10.9383 -16.9874 -54.7608 -1226.76 ENERGY: 1218600 6442.9513 12334.3493 4973.3690 255.0326 -113810.4656 1491.1318 4.1036 0.0000 35067.8010 -53241.7269 307.2423 -88309.5280 -53057.5209 308.1956 -11929.0488 301.9998 454859.3420 14.1627 12.3785 SMD 1218700 -13.9808 -8.42728 -7.01638 0 -0 72.0442 PRESSURE: 1218700 -11845.3 -45.001 -209.767 -45.001 -11282.7 -225.06 -199.696 -232.969 -13232.5 GPRESSURE: 1218700 548.313 -172.284 -93.3056 -326.804 1068.87 -108.098 -40.5474 -186.09 -1052.25 PRESSAVG: 1218700 588.441 0.113979 -88.1999 0.113979 719.451 -88.9766 -77.0421 -105.115 -1268.58 GPRESSAVG: 1218700 583.028 5.4384 -91.8869 -11.4561 710.725 -84.2761 -73.3506 -94.8197 -1262.02 ENERGY: 1218700 6367.0527 12261.6927 5005.1759 265.0145 -113496.2190 1310.5511 3.1631 0.0000 35111.2388 -53172.3302 307.6228 -88283.5690 -52989.8945 308.5044 -12120.1692 188.3101 454557.0031 13.1025 10.5776 SMD 1218800 -14.4021 -8.57887 -6.95846 0 -0 51.5737 PRESSURE: 1218800 -12043.4 293.846 -81.1489 293.846 -11675.1 328.849 -71.9491 326.012 -13504.9 GPRESSURE: 1218800 480.777 116.642 -152.75 107.173 583.932 186.482 37.3316 184.056 -1379.21 PRESSAVG: 1218800 574.885 30.8259 -50.3471 30.8259 725.922 -54.9893 -42.6353 -64.3795 -1256.46 GPRESSAVG: 1218800 579.369 29.4258 -53.3439 42.2401 729.225 -59.6285 -39.6911 -77.8942 -1253.71 ENERGY: 1218800 6380.2648 12421.2901 4968.3352 268.3401 -113715.6437 1206.6300 4.1284 0.0000 35263.8144 -53202.8407 308.9596 -88466.6551 -53020.3282 309.4142 -12407.7803 -104.8328 453861.3097 14.7835 18.2959 SMD 1218900 -14.7315 -8.35752 -6.95021 0 -0 48.3598 PRESSURE: 1218900 -12532.7 483.983 -42.0092 483.983 -11519.9 22.9549 -31.8343 12.5518 -13204.2 GPRESSURE: 1218900 258.729 377.256 49.1939 317.233 506.308 25.802 -7.15889 126.1 -1376.89 PRESSAVG: 1218900 541.466 59.4868 -60.7196 59.4868 686.162 -46.4557 -51.9974 -52.8915 -1216.05 GPRESSAVG: 1218900 546.602 71.028 -59.8383 49.7709 680.315 -53.7167 -59.0704 -38.9742 -1222.95 ENERGY: 1218900 6383.3803 12236.9790 4983.9737 243.7645 -113638.5814 1031.6392 2.9581 0.0000 35567.1818 -53188.7048 311.6175 -88755.8866 -52999.7871 310.0994 -12418.9695 -203.9517 455088.4194 3.8582 1.3213 SMD 1219000 -14.3363 -8.42332 -6.54747 0 0 -91.8967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1219000 -11721.3 180.372 474.275 180.372 -11413.7 -131.685 478.321 -143.354 -13198.5 GPRESSURE: 1219000 550.377 112.177 438.713 113.431 831.722 151.159 636.2 14.1054 -1382.88 PRESSAVG: 1219000 429.098 143.813 73.645 143.813 717.83 -24.5555 78.6797 -35.1387 -1146.35 GPRESSAVG: 1219000 422.638 144.967 75.1633 142.886 720.433 -10.443 75.1594 -46.9816 -1152.82 TIMING: 1219000 CPU: 27829.1, 0.0227971/step Wall: 27829.1, 0.0227971/step, 30.2758 hours remaining, 176.277344 MB of memory 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 6380.6331 12282.0830 4995.4208 248.9220 -113542.1618 1173.6117 2.4084 0.0000 35198.4148 -53260.6680 308.3866 -88459.0828 -53074.6677 309.6555 -12111.1380 -0.2607 454782.8220 0.1940 -3.2497 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 -14.2575 -8.57325 -6.61281 0 0 -69.544 PRESSURE: 1219100 -11562.1 322.721 71.3892 322.721 -11916.7 -288.462 75.5418 -297.728 -12957.9 GPRESSURE: 1219100 792.027 85.1181 95.6029 100.59 582.738 -86.2121 125.577 54.6119 -1168.8 PRESSAVG: 1219100 519.027 115.899 108.987 115.899 728.929 -66.3005 111.343 -78.42 -1205.41 GPRESSAVG: 1219100 517.324 110.508 111.9 124.107 733.123 -75.988 107.793 -81.4454 -1200.38 ENERGY: 1219100 6389.2362 12116.6712 4959.5226 245.8626 -113458.1239 1202.8914 1.3782 0.0000 35306.3884 -53236.1733 309.3326 -88542.5617 -53052.1021 308.8600 -12145.5540 68.6554 454051.3413 14.1815 16.6905 SMD 1219200 -13.7772 -8.84348 -6.56043 0 0 -88.0881 PRESSURE: 1219200 -11775 -5.55135 52.6986 -5.55135 -11168.2 -192.922 58.4207 -192.487 -13366.7 GPRESSURE: 1219200 745.683 61.8148 64.4113 93.3393 908.111 -68.7102 75.8828 54.3244 -1616.6 PRESSAVG: 1219200 536.406 80.7108 109.737 80.7108 697.337 -17.2571 113.651 -24.9065 -1200.23 GPRESSAVG: 1219200 537.077 75.0079 110.248 92.6595 693.502 -15.5117 115.823 -15.4496 -1202.56 ENERGY: 1219200 6481.4860 12353.2877 4953.4531 258.4616 -113488.2814 1138.7822 1.6617 0.0000 35088.7515 -53212.3976 307.4258 -88301.1491 -53036.0775 308.6512 -12103.3161 12.3965 453659.1241 11.1711 9.3389 SMD 1219300 -13.729 -8.21004 -6.61187 0 0 -70.5654 PRESSURE: 1219300 -11440.9 -23.0631 312.808 -23.0631 -11857 -183.781 320.308 -175.527 -12866.3 GPRESSURE: 1219300 690.032 -5.92385 335.584 -2.08046 741.683 25.7085 227.521 -224.077 -874.289 PRESSAVG: 1219300 679.92 152.927 127.713 152.927 734.134 -44.9343 135.504 -40.3324 -1388 GPRESSAVG: 1219300 683.624 158.09 124.714 144.194 732.991 -43.9192 138.839 -40.93 -1382.88 ENERGY: 1219300 6445.5962 12224.7758 4986.4965 253.4116 -113499.7034 1203.2839 1.6325 0.0000 35208.1723 -53176.3346 308.4721 -88384.5070 -52991.9046 309.3371 -12054.7498 185.8086 454376.1086 8.6849 11.2463 SMD 1219400 -14.2025 -8.27374 -6.38651 0 0 -149.201 PRESSURE: 1219400 -11620.2 -139.77 11.9898 -139.77 -11949.5 163.639 10.2254 173.565 -13983.6 GPRESSURE: 1219400 346.029 79.5436 121.182 -23.7759 291.198 274.038 87.5764 242.914 -1765.39 PRESSAVG: 1219400 633.462 34.3608 132.802 34.3608 553.968 45.9071 136.823 53.8534 -1231.57 GPRESSAVG: 1219400 629.654 29.592 132.392 34.767 560.761 36.9122 139.36 53.0448 -1230.41 ENERGY: 1219400 6368.7826 12352.3873 4997.2434 262.5990 -113233.0574 907.8784 1.5314 0.0000 35156.3926 -53186.2425 308.0184 -88342.6352 -52998.0172 309.5278 -12517.7751 -376.0529 455496.1039 -14.7119 -13.3317 SMD 1219500 -14.2098 -8.51334 -6.51466 0 0 -105.031 PRESSURE: 1219500 -11627.4 -341.71 291.165 -341.71 -11314.7 183.407 287.365 189.25 -13428.9 GPRESSURE: 1219500 758.075 -212.616 249.269 -378.256 1043.85 107.034 475.395 481.407 -1083.43 PRESSAVG: 1219500 671.709 -3.07173 71.3333 -3.07173 728.35 62.1652 67.3636 71.163 -1376.71 GPRESSAVG: 1219500 672.129 1.26826 82.7383 -12.3925 724.501 68.7866 72.9799 74.5337 -1378.04 ENERGY: 1219500 6375.0953 12293.5367 4986.6190 231.3232 -113602.8161 1407.4665 2.1472 0.0000 35133.4105 -53173.2176 307.8171 -88306.6282 -52985.3443 309.5153 -12123.6411 239.4996 455261.9299 7.7824 6.1980 SMD 1219600 -14.5863 -8.79735 -6.57515 0 0 -84.3661 PRESSURE: 1219600 -11256 20.8471 17.9549 20.8471 -11763.4 233.461 20.1931 238.985 -13546.1 GPRESSURE: 1219600 1172.76 -155.293 149.393 -42.9646 499.005 200.065 265.695 260.16 -1186.48 PRESSAVG: 1219600 675.269 -46.371 54.0346 -46.371 727.876 69.6757 50.8234 74.8038 -1360.59 GPRESSAVG: 1219600 676.671 -46.3394 46.7176 -42.4457 724.94 63.9707 49.482 62.5575 -1365.25 ENERGY: 1219600 6342.5206 12336.8891 5010.3260 254.0520 -113870.0336 1504.6853 2.9721 0.0000 35332.8889 -53085.6995 309.5648 -88418.5885 -52901.0426 309.2680 -12188.4715 161.7639 455501.6468 14.1865 12.1208 SMD 1219700 -14.2878 -8.88147 -7.02938 0 -0 73.0845 PRESSURE: 1219700 -11862.8 -132.866 -335.852 -132.866 -11294.3 118.208 -332.516 119.21 -13686.9 GPRESSURE: 1219700 513.977 -280.643 -7.68034 -135.295 895.534 -57.0819 10.987 87.9033 -1621.35 PRESSAVG: 1219700 640.624 -9.13311 194.88 -9.13311 711.24 123.166 196.307 124.073 -1372.71 GPRESSAVG: 1219700 636.721 -27.2981 197.404 -8.11254 710.897 131.47 193.789 119.951 -1370.41 ENERGY: 1219700 6362.8378 12260.3674 5011.2429 253.8089 -113595.5333 1271.8910 2.2966 0.0000 35261.6556 -53171.4331 308.9407 -88433.0887 -52981.7161 309.5085 -12281.3485 -70.6138 456086.8524 -6.9479 -7.5984 SMD 1219800 -14.3786 -8.73639 -7.13232 0 -0 108.498 PRESSURE: 1219800 -11807.1 -79.9965 -89.799 -79.9965 -11320.3 -29.5684 -90.8105 -35.6069 -13628.9 GPRESSURE: 1219800 589.424 -21.4354 75.8023 25.1271 929.919 -56.7998 -4.87833 -103.849 -1805.81 PRESSAVG: 1219800 612.863 -112.038 75.9713 -112.038 748.509 15.1519 75.5445 12.1654 -1331.51 GPRESSAVG: 1219800 610.522 -96.9102 70.4589 -113.806 756.258 12.5986 80.1367 30.6244 -1334.01 ENERGY: 1219800 6403.9627 12184.0151 4945.4382 239.7039 -113461.3542 1284.3175 1.7643 0.0000 35155.6134 -53246.5391 308.0116 -88402.1525 -53063.8665 309.2085 -12252.0914 -95.4898 454732.5852 9.9555 10.9224 SMD 1219900 -14.2584 -8.91636 -7.08617 0 -0 92.1181 PRESSURE: 1219900 -11406.3 197.841 -149.346 197.841 -11185.7 241.562 -147.634 244.157 -13913.9 GPRESSURE: 1219900 626.03 66.7729 12.9177 130.64 1044.91 205.555 -140.144 142.982 -1631.36 PRESSAVG: 1219900 640.049 -87.5703 20.2199 -87.5703 756.704 94.1253 22.5276 92.7279 -1348.51 GPRESSAVG: 1219900 640.858 -83.907 25.9976 -75.8248 752.233 96.3488 21.0359 77.9003 -1340.67 ENERGY: 1219900 6496.5582 12343.0116 4963.2327 231.7475 -113413.7196 1148.5577 1.5510 0.0000 34945.1419 -53283.9189 306.1676 -88229.0609 -53103.7274 307.9010 -12168.6339 13.1917 454496.1273 16.0826 17.4724 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1220000 -14.4015 -9.12161 -6.70269 0 0 -41.447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1220000 -11435.9 316.112 -145.553 316.112 -10922.5 180.274 -140.886 184.561 -13014.8 GPRESSURE: 1220000 764.24 14.4385 -52.0992 154.558 1049.85 -127.974 186.076 61.151 -1109.12 PRESSAVG: 1220000 543.622 -36.6916 -7.12673 -36.6916 849.545 -8.66224 -6.34451 -1.82505 -1352.02 GPRESSAVG: 1220000 547.215 -37.6904 -5.92087 -36.1224 853.685 -17.7835 -8.98617 13.2315 -1357.98 TIMING: 1220000 CPU: 27851.9, 0.0227861/step Wall: 27851.9, 0.0227861/step, 30.2549 hours remaining, 176.277344 MB of memory 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 6362.0693 12317.8547 5005.6432 239.3938 -113518.5243 1216.3104 1.8244 0.0000 35133.2600 -53242.1685 307.8158 -88375.4285 -53049.9334 308.3829 -11791.0564 234.9896 454054.4236 13.7154 14.3050 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 -14.6163 -8.8163 -7.32042 0 -0 172.8 PRESSURE: 1220100 -12455.8 84.0185 92.589 84.0185 -11620.7 393.89 91.6895 387.612 -13736.3 GPRESSURE: 1220100 227.468 50.0992 103.546 85.1503 468.251 227.82 9.66578 214.992 -1426.24 PRESSAVG: 1220100 461.619 63.1943 -4.43685 63.1943 761.628 56.8702 -0.00414928 57.3701 -1266.17 GPRESSAVG: 1220100 466.713 61.8397 -6.59046 55.3159 762.979 67.7115 -14.0205 47.6696 -1260.76 ENERGY: 1220100 6379.4386 12257.2671 4962.3083 256.8928 -113266.4523 923.3035 1.9002 0.0000 35219.8057 -53265.5361 308.5740 -88485.3418 -53074.2729 308.6580 -12604.2855 -243.5066 455111.4237 -14.3074 -10.3561 SMD 1220200 -14.9101 -8.93133 -7.31581 0 -0 170.854 PRESSURE: 1220200 -11368.6 -591.557 -277.633 -591.557 -11831.4 -3.37283 -273.684 -14.1781 -13486.8 GPRESSURE: 1220200 1020.73 -163.772 -100.148 -422.332 798.211 -71.4686 -87.6806 4.17872 -978.957 PRESSAVG: 1220200 606.447 37.6214 43.9914 37.6214 701.682 116.741 45.066 110.559 -1338.86 GPRESSAVG: 1220200 604.887 31.53 47.1328 43.096 696.436 113.901 57.8408 110.022 -1333.99 ENERGY: 1220200 6389.8337 12354.9898 4999.7775 246.3503 -113399.4662 1161.6269 3.1057 0.0000 34963.8180 -53279.9642 306.3312 -88243.7823 -53093.2168 308.1239 -12228.9327 279.9946 454111.3585 -10.2446 -10.8899 LDB: ============= START OF LOAD BALANCING ============== 27865.1 LDB: ============== END OF LOAD BALANCING =============== 27865.1 SMD 1220300 -14.584 -8.94238 -6.76911 0 0 -19.4143 PRESSURE: 1220300 -11108.2 -371.101 -133.952 -371.101 -11842.8 171.361 -126.798 175.357 -13121.2 GPRESSURE: 1220300 1344.45 -22.3547 -56.2121 -74.5011 709.389 21.3642 -78.3894 4.61928 -799.792 PRESSAVG: 1220300 736.986 27.0913 16.1911 27.0913 615.302 -20.9186 22.007 -26.7012 -1301.28 GPRESSAVG: 1220300 736.042 26.1839 9.55071 27.6572 620.982 -20.8535 20.882 -26.655 -1312.53 ENERGY: 1220300 6348.0376 12253.9738 5042.9043 225.8696 -113695.3930 1186.2410 3.5025 0.0000 35322.0154 -53312.8489 309.4695 -88634.8643 -53123.7277 308.4872 -12024.0433 418.0146 453635.1697 17.0036 14.8314 LDB: ============= START OF LOAD BALANCING ============== 27867.4 LDB: TIME 27867.4 LOAD: AVG 1.56315 MAX 1.62434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28111 LDB: TIME 27867.4 LOAD: AVG 1.56315 MAX 1.62434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28111 LDB: ============== END OF LOAD BALANCING =============== 27867.4 SMD 1220400 -13.8052 -8.82358 -6.15505 0 0 -233.086 PRESSURE: 1220400 -12011.6 -112.201 72.4747 -112.201 -12648.9 -241.316 83.5968 -229.602 -13725.6 GPRESSURE: 1220400 445.459 -43.5942 137.821 -128.168 109.439 -276.769 184.196 -98.781 -1430.82 PRESSAVG: 1220400 636.219 -40.4516 -57.9368 -40.4516 721.02 -66.1309 -48.1817 -57.3795 -1267.05 GPRESSAVG: 1220400 633.381 -35.5581 -64.9153 -41.9071 713.803 -63.8641 -49.6529 -55.4298 -1270.44 ENERGY: 1220400 6462.9698 12302.2218 5047.4813 250.0878 -113467.3670 1058.9138 4.1387 0.0000 34951.4511 -53390.1027 306.2229 -88341.5538 -53206.3874 308.4418 -12795.3601 -291.9739 454591.1658 30.0627 25.5830 SMD 1220500 -13.5255 -8.90433 -6.58723 0 0 -83.2961 PRESSURE: 1220500 -12024.4 50.419 -282.175 50.419 -11537.8 -402.093 -275.759 -400.108 -13753.5 GPRESSURE: 1220500 632.099 50.625 23.0623 124.95 825.965 -232.566 -114.453 -194.146 -1554.73 PRESSAVG: 1220500 475.293 -61.108 19.1722 -61.108 724.136 -68.9044 29.166 -61.6846 -1161.37 GPRESSAVG: 1220500 483.409 -67.6996 21.5106 -65.5557 721.534 -74.6399 36.6269 -53.8774 -1166.95 ENERGY: 1220500 6332.2419 12207.2720 4999.0778 240.0327 -113583.4812 1218.8163 4.8872 0.0000 35208.0677 -53373.0856 308.4712 -88581.1533 -53188.0924 308.7888 -12438.5658 -32.2234 454520.0179 12.6878 12.6632 SMD 1220600 -14.1418 -8.84368 -7.06264 0 -0 81.514 PRESSURE: 1220600 -12306.5 -136.615 26.145 -136.615 -11268.3 -54.012 36.0568 -58.6214 -14384.9 GPRESSURE: 1220600 190.636 -39.8646 -65.7852 -63.8488 652.826 -66.4752 -42.5642 -224.971 -2036.59 PRESSAVG: 1220600 542.292 14.4805 4.24192 14.4805 831.504 -62.8998 13.6257 -62.9705 -1399.48 GPRESSAVG: 1220600 537.565 27.8772 4.84404 7.68363 827.913 -57.6615 17.8299 -66.9994 -1397.58 ENERGY: 1220600 6337.7150 12296.7704 5020.2063 243.5819 -113528.3284 1191.2057 5.5833 0.0000 35080.9712 -53352.2947 307.3577 -88433.2658 -53161.8400 309.0117 -12653.2188 -397.7107 454765.0557 -8.5619 -10.7000 SMD 1220700 -14.4885 -9.12945 -7.11789 0 -0 100.358 PRESSURE: 1220700 -11936.8 -210.779 123.822 -210.779 -11216.4 -161.773 128.052 -176.596 -12994.1 GPRESSURE: 1220700 264.758 -190.521 78.8381 -146.085 723.375 -115.024 18.8693 -135.024 -1104.64 PRESSAVG: 1220700 421.659 63.6233 -42.1872 63.6233 700.483 -10.917 -34.8134 -22.0443 -1183.55 GPRESSAVG: 1220700 412.787 61.1757 -34.071 63.9678 702.128 -5.67424 -44.096 -32.2261 -1172.22 ENERGY: 1220700 6351.4064 12154.8866 4950.3115 242.1750 -113123.7082 906.1866 3.5912 0.0000 35214.2085 -53300.9424 308.5250 -88515.1509 -53119.8657 308.7743 -12049.1142 -38.8353 455010.1077 -20.4678 -19.1003 SMD 1220800 -14.4319 -9.25515 -6.76176 0 0 -23.7056 PRESSURE: 1220800 -11707.4 387.732 -188.826 387.732 -10866.4 -142.14 -182.743 -145.024 -12224.2 GPRESSURE: 1220800 700.688 382.262 -5.13909 289.014 710.844 -45.0423 -170.378 -30.6752 -625.102 PRESSAVG: 1220800 401.365 -21.6729 51.0766 -21.6729 685.714 -31.7158 55.3636 -38.942 -1028.41 GPRESSAVG: 1220800 402.097 -26.2144 52.0637 -30.5962 688.173 -44.2319 59.4985 -30.3939 -1032.01 ENERGY: 1220800 6408.8074 12187.4693 4966.1988 252.5227 -113329.8130 1042.4659 4.4600 0.0000 35138.0731 -53329.8158 307.8579 -88467.8888 -53148.8508 308.9002 -11599.3259 262.1436 454827.4696 19.5564 19.4212 SMD 1220900 -14.5447 -8.90693 -6.35596 0 0 -165.028 PRESSURE: 1220900 -12354.8 -122.146 347.65 -122.146 -11604.7 -411.491 356.724 -417.899 -13683.2 GPRESSURE: 1220900 180.114 -147.495 266.453 -188.29 583.438 -7.36632 369.118 -20.0644 -1201.28 PRESSAVG: 1220900 380.311 -9.86691 16.5736 -9.86691 726.286 -105.752 24.4644 -111.702 -1125.32 GPRESSAVG: 1220900 397.302 -4.91039 22.0915 10.3855 730.766 -101.667 18.7891 -109.285 -1132.99 ENERGY: 1220900 6396.0537 12156.6244 5049.7043 257.6773 -113438.3080 1110.6030 3.0427 0.0000 35179.0953 -53285.5072 308.2174 -88464.6025 -53100.7703 309.0012 -12547.5289 -145.9085 454617.7990 -6.2397 -1.6406 SMD 1221000 -14.5309 -8.68175 -6.36373 0 0 -162.675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1221000 -12150 -275.82 166.931 -275.82 -11151.2 -10.1941 173.525 -9.98412 -13558 GPRESSURE: 1221000 333.826 -205.278 180.228 -140.858 811.871 110.448 45.1968 -27.3962 -1450.13 PRESSAVG: 1221000 488.019 -93.5084 8.50515 -93.5084 763.563 -77.4758 15.3465 -78.8652 -1215.28 GPRESSAVG: 1221000 480.869 -95.1917 2.73395 -105.618 765.308 -83.2735 15.6064 -91.7108 -1210.54 TIMING: 1221000 CPU: 27874.7, 0.0228001/step Wall: 27874.7, 0.0228001/step, 30.2671 hours remaining, 176.277344 MB of memory 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 6414.0502 12323.5863 5002.8460 239.4636 -113317.3878 974.8195 1.7664 0.0000 35105.8559 -53254.9999 307.5757 -88360.8558 -53069.4388 308.6494 -12286.3804 -101.4771 454884.2927 12.0999 11.8804 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 -14.7386 -8.9161 -6.65527 0 0 -61.7412 PRESSURE: 1221100 -12199.4 -32.7328 5.40176 -32.7328 -11048.8 179.06 16.5772 178.596 -13192.9 GPRESSURE: 1221100 697.721 -100.005 161.065 102.494 1156.07 108.888 69.0126 196.643 -1086.48 PRESSAVG: 1221100 369.86 -121.065 18.387 -121.065 862.73 -25.1262 28.5943 -26.1975 -1254.21 GPRESSAVG: 1221100 363.239 -128.649 14.9556 -109.855 851.649 -19.6539 34.5309 -29.0685 -1248.31 ENERGY: 1221100 6367.4494 12084.0811 5010.0696 225.7096 -113316.3740 1103.0166 2.3343 0.0000 35216.9252 -53306.7882 308.5488 -88523.7134 -53122.3690 308.4482 -12147.0678 255.7722 454653.0623 -7.2084 -11.1415 SMD 1221200 -14.8006 -9.17187 -6.91414 0 -0 27.84 PRESSURE: 1221200 -11977 213.045 -33.3468 213.045 -12123.3 -64.1524 -29.0956 -63.901 -13336.5 GPRESSURE: 1221200 602.295 -27.3862 42.9454 275.358 420.262 -94.4275 95.774 -7.41145 -1320.14 PRESSAVG: 1221200 425.235 -103.959 40.1119 -103.959 796.534 -98.849 47.2075 -98.7137 -1217.28 GPRESSAVG: 1221200 420.156 -108.545 39.1549 -106.64 798.918 -97.9874 55.7175 -91.0677 -1218.63 ENERGY: 1221200 6477.4618 12210.7925 4986.7261 253.4326 -113500.1171 1127.7755 1.4440 0.0000 35162.0783 -53280.4063 308.0683 -88442.4846 -53090.2868 308.5095 -12478.9401 -99.1953 455870.5462 1.4951 0.1483 SMD 1221300 -14.9123 -9.48287 -6.90074 0 -0 22.8392 PRESSURE: 1221300 -11818.1 -173.031 92.5765 -173.031 -11621.1 -140.782 95.5237 -149.366 -13557.9 GPRESSURE: 1221300 280.791 -97.0837 53.8364 -184.596 342.784 -234.925 179.463 -54.6988 -1726.93 PRESSAVG: 1221300 507.13 -15.4264 140.12 -15.4264 772.553 -92.1608 144.318 -96.4388 -1258.38 GPRESSAVG: 1221300 510.235 0.056895 137.828 -24.735 769.368 -85.7541 132.887 -96.3172 -1260 ENERGY: 1221300 6295.9791 12136.1082 4971.6302 271.0357 -113339.9814 1124.1316 2.2230 0.0000 35232.3117 -53306.5619 308.6836 -88538.8736 -53117.7011 308.4132 -12332.3926 -367.7867 455984.4332 7.1026 6.5338 SMD 1221400 -14.6985 -9.33206 -7.22574 0 -0 135.393 PRESSURE: 1221400 -11044.4 -118.048 -258.989 -118.048 -11207.6 281.717 -259.983 280.251 -13503.6 GPRESSURE: 1221400 825.038 -101.804 -188.734 -248.271 778.978 176.124 -156.32 104.506 -1277.36 PRESSAVG: 1221400 510.6 25.3508 -89.5687 25.3508 801.8 44.3937 -85.9273 35.2025 -1352.54 GPRESSAVG: 1221400 504.846 19.8593 -89.8269 32.119 810.688 39.3713 -86.8877 31.4879 -1344.71 ENERGY: 1221400 6384.0104 12235.0865 4971.3285 251.0786 -113681.4756 1197.9363 3.5789 0.0000 35311.8945 -53326.5619 309.3809 -88638.4564 -53141.8017 308.5672 -11918.5400 108.8851 455261.6491 -13.3796 -9.7240 SMD 1221500 -14.6793 -8.98268 -7.13961 0 -0 105.126 PRESSURE: 1221500 -11705.5 241.938 -65.4944 241.938 -11485.8 -236.613 -57.9478 -237.582 -13936.4 GPRESSURE: 1221500 187.977 247.158 -49.4155 179.401 630.703 82.2444 -73.6595 18.0651 -1806.35 PRESSAVG: 1221500 538.578 53.9121 5.7975 53.9121 786.838 -30.2 6.56052 -30.9139 -1288.87 GPRESSAVG: 1221500 551.044 54.5472 9.5817 51.9069 785.074 -36.8221 -2.09857 -24.9106 -1291.44 ENERGY: 1221500 6482.2455 12138.6237 5049.2247 268.7132 -113524.8893 1113.6607 3.7453 0.0000 35196.5823 -53272.0939 308.3706 -88468.6761 -53082.7781 309.2578 -12375.8996 -329.2239 456041.7240 12.1822 14.8917 SMD 1221600 -14.3476 -9.0438 -6.4817 0 0 -123.778 PRESSURE: 1221600 -11783.4 -175.992 -236.611 -175.992 -11723 -148.124 -231.622 -142.224 -14144.9 GPRESSURE: 1221600 367.932 -70.8679 -246.747 -237.215 437.991 90.873 -261.162 38.4186 -1906.73 PRESSAVG: 1221600 759.909 105.006 12.3523 105.006 670.681 -143.43 17.2754 -139.908 -1483.49 GPRESSAVG: 1221600 760.428 95.3546 14.478 116.849 670.118 -136.815 28.4115 -134.126 -1485.03 ENERGY: 1221600 6436.4390 12190.5577 5020.9324 228.2893 -113547.5423 1277.2570 3.8206 0.0000 35113.9496 -53276.2966 307.6466 -88390.2462 -53094.4290 308.6752 -12550.4468 -366.9358 455421.1633 -17.6326 -18.1604 SMD 1221700 -14.399 -9.10268 -6.25729 0 0 -202.082 PRESSURE: 1221700 -11518.3 -135.093 62.1466 -135.093 -11449.2 -2.14733 63.8102 -9.06181 -13736.6 GPRESSURE: 1221700 679.878 -37.4313 135.765 -73.6715 876.331 31.2593 111.287 -141.475 -1283.63 PRESSAVG: 1221700 572.726 -51.5297 -15.4937 -51.5297 809.873 -58.2995 -11.6409 -58.7265 -1398.73 GPRESSAVG: 1221700 577.939 -39.228 -13.8886 -66.5566 812.723 -62.5195 -3.44685 -60.704 -1391.7 ENERGY: 1221700 6438.4856 12197.8256 4986.1740 258.5220 -113836.3600 1359.2069 3.8334 0.0000 35192.7593 -53399.5532 308.3371 -88592.3125 -53218.6249 308.7115 -12234.7100 90.8609 454389.8772 -5.3756 -0.3463 SMD 1221800 -14.2659 -9.12613 -7.14293 0 -0 105.238 PRESSURE: 1221800 -11781.4 -264.659 -13.7526 -264.659 -11149.1 97.0114 -8.96395 93.4987 -13181.2 GPRESSURE: 1221800 743.615 -195.092 104.515 -182.533 1250.15 102.008 -93.4508 190.221 -803.708 PRESSAVG: 1221800 495.957 29.6956 -24.2332 29.6956 811.423 -75.2049 -21.8808 -80.3631 -1310.76 GPRESSAVG: 1221800 495.846 15.6189 -21.8025 33.2165 812.581 -61.9069 -26.0116 -83.1072 -1321.98 ENERGY: 1221800 6318.0721 12225.9963 4937.0769 252.1888 -113793.6870 1212.8274 5.8357 0.0000 35418.3140 -53423.3758 310.3132 -88841.6897 -53234.1388 308.0025 -12037.2389 396.6861 454058.5281 -1.1258 -4.5165 SMD 1221900 -14.7414 -9.04742 -7.2135 0 -0 129.403 PRESSURE: 1221900 -12051.9 -41.1523 -35.2553 -41.1523 -11511 -278.168 -28.5858 -273.547 -13682.5 GPRESSURE: 1221900 563.616 -85.8264 -60.2871 10.892 783.502 -260.951 172.887 -83.6445 -1161.93 PRESSAVG: 1221900 540.138 -35.5848 28.3436 -35.5848 784.555 -38.0645 35.8755 -37.0387 -1294.1 GPRESSAVG: 1221900 537.63 -32.0751 16.2662 -29.6346 774.175 -49.9379 25.8485 -32.4091 -1288.89 ENERGY: 1221900 6360.0129 12298.7238 4986.9541 242.2514 -113706.6492 1262.6029 7.7932 0.0000 35227.2005 -53321.1104 308.6388 -88548.3109 -53136.9735 308.5267 -12415.1302 61.7308 454750.6761 10.1978 7.6368 SMD 1222000 -14.2771 -9.17308 -7.10592 0 -0 91.6855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1222000 -12019.6 -27.7075 -82.4281 -27.7075 -11209.4 -218.48 -75.0238 -216.415 -13279.4 GPRESSURE: 1222000 637.629 -334.312 78.9488 -177.168 1083.63 116.467 138.174 -188.128 -1049.17 PRESSAVG: 1222000 642.241 -60.657 -44.048 -60.657 699.578 -67.0973 -38.145 -66.2451 -1354.48 GPRESSAVG: 1222000 632.601 -48.7974 -35.4348 -80.3788 701.578 -67.8031 -39.3769 -64.1823 -1354.69 TIMING: 1222000 CPU: 27897.4, 0.0227374/step Wall: 27897.4, 0.0227374/step, 30.1776 hours remaining, 176.277344 MB of memory 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 6343.9789 12193.6374 4955.2678 266.8075 -113647.5401 1405.2981 5.3383 0.0000 35104.8741 -53372.3379 307.5671 -88477.2120 -53183.7956 308.3450 -12169.4967 224.0294 455416.2032 -4.2201 -6.8369 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 -14.4391 -8.83602 -6.75101 0 0 -31.9575 PRESSURE: 1222100 -11655.1 4.36789 113.748 4.36789 -12064.5 107.47 118.237 96.9561 -14067.6 GPRESSURE: 1222100 434.703 -203.342 121.848 -252.478 0.595632 60.2628 63.659 59.2796 -1768.29 PRESSAVG: 1222100 640.677 25.313 -81.0725 25.313 689.822 -52.4543 -73.528 -57.6671 -1268.22 GPRESSAVG: 1222100 639.026 19.5652 -91.8683 32.5749 689.786 -45.9465 -67.5535 -63.217 -1270.13 ENERGY: 1222100 6386.9397 12258.3899 4991.9737 239.2511 -113605.2681 1229.2974 3.0563 0.0000 35149.1933 -53347.1667 307.9554 -88496.3600 -53163.9748 308.4073 -12595.7312 -444.3314 455428.8879 20.7594 19.5591 SMD 1222200 -14.5059 -9.33342 -7.07706 0 -0 80.9632 PRESSURE: 1222200 -11543.6 86.5751 -133.675 86.5751 -12176.9 226.908 -132.305 217.995 -13370.7 GPRESSURE: 1222200 477.7 86.7675 -57.2184 130.159 279.376 3.04021 -144.043 -37.8717 -1170.12 PRESSAVG: 1222200 659.296 22.0059 -35.6173 22.0059 567.156 -62.3655 -31.3654 -73.2634 -1269.01 GPRESSAVG: 1222200 654.358 28.3839 -20.0703 29.2128 571.344 -67.8337 -44.2776 -75.9809 -1260.5 ENERGY: 1222200 6405.8518 12328.9936 4968.3278 249.1769 -113372.0489 976.5297 3.9175 0.0000 35080.7666 -53358.4852 307.3559 -88439.2518 -53177.6896 308.8509 -12363.7290 -137.6823 454554.2140 -14.1850 -11.6000 SMD 1222300 -14.7491 -9.18561 -7.15442 0 -0 107.491 PRESSURE: 1222300 -11820.8 82.8405 186.418 82.8405 -11428.3 54.8097 185.817 51.6721 -12941.1 GPRESSURE: 1222300 668.418 77.1651 38.2184 31.494 942.531 162.338 76.7461 121.427 -851.834 PRESSAVG: 1222300 649.821 -130.939 -79.8464 -130.939 565.951 -104.589 -76.8418 -110.797 -1169.76 GPRESSAVG: 1222300 668.269 -134.472 -82.5623 -131.537 567.097 -110.385 -65.4379 -104.607 -1175.43 ENERGY: 1222300 6367.7265 12280.3679 4983.3734 239.3145 -113644.9783 1366.0617 3.9576 0.0000 35021.2796 -53382.8971 306.8347 -88404.1767 -53199.3448 308.1994 -12063.4167 253.0380 454427.3977 15.3376 19.9797 SMD 1222400 -14.4371 -8.82961 -7.07488 0 -0 79.5132 PRESSURE: 1222400 -11656.8 304.985 272.66 304.985 -11838.6 -27.0714 279.003 -33.4542 -13224.1 GPRESSURE: 1222400 921.502 -153.23 110.935 197.091 484.502 114.23 38.092 -176.105 -1252.07 PRESSAVG: 1222400 572.096 -40.6714 -79.4977 -40.6714 745.476 -72.7707 -75.7525 -72.9421 -1336.79 GPRESSAVG: 1222400 569.3 -60.1822 -80.3246 -39.6164 736.873 -72.6339 -80.2236 -77.763 -1338.74 ENERGY: 1222400 6420.1332 12127.3652 4970.3518 225.2846 -113512.2217 1293.5461 3.4171 0.0000 35162.1963 -53309.9273 308.0693 -88472.1236 -53124.0527 308.1857 -12239.8590 51.3103 454795.9097 -6.4069 -10.8560 SMD 1222500 -14.284 -8.83828 -6.63161 0 0 -74.8262 PRESSURE: 1222500 -11696.4 -150.834 5.87924 -150.834 -11657.3 -124.762 17.1988 -135.029 -13514.9 GPRESSURE: 1222500 897.244 -316.592 -91.1483 -253.911 457.991 -144.908 117.591 -165.988 -1303.03 PRESSAVG: 1222500 639.302 -72.8432 -19.2011 -72.8432 722.571 -1.95004 -9.05456 -12.1184 -1238.81 GPRESSAVG: 1222500 634.596 -61.1911 -30.1666 -84.1933 719.5 6.64083 -12.4656 -5.03092 -1237.74 ENERGY: 1222500 6406.6846 12188.9243 5005.9913 252.6581 -113467.3836 1276.6404 4.0539 0.0000 35052.6603 -53279.7706 307.1096 -88332.4309 -53088.0872 307.7263 -12289.5556 17.4006 454752.1657 41.0214 38.7843 SMD 1222600 -14.7067 -9.06164 -6.39332 0 0 -157.953 PRESSURE: 1222600 -11865.4 338.245 22.1136 338.245 -11352 309.977 33.7185 292.422 -13627.6 GPRESSURE: 1222600 491.268 114.777 56.5475 447.035 704.735 311.834 83.0768 256.588 -1412.92 PRESSAVG: 1222600 599.293 59.1303 9.24774 59.1303 648.314 -34.8004 22.587 -48.9155 -1292.77 GPRESSAVG: 1222600 598.817 62.0561 20.0888 77.3804 660.926 -39.9559 25.0258 -49.1003 -1297.84 ENERGY: 1222600 6468.7740 12262.4416 5006.4341 253.3368 -113471.1561 1284.8127 2.9767 0.0000 34947.7644 -53244.6159 306.1906 -88192.3803 -53062.9263 308.2974 -12281.6507 -72.3060 455129.5767 -15.0552 -12.6981 SMD 1222700 -14.4993 -8.77001 -7.3809 0 -0 184.779 PRESSURE: 1222700 -11560.5 136.033 -190.294 136.033 -11207.3 -261.514 -181.912 -274.05 -13842 GPRESSURE: 1222700 815.293 -212.32 -146.161 -115.688 842.2 -225.948 133.915 -261.214 -1340.32 PRESSAVG: 1222700 590.157 21.1952 51.7912 21.1952 782.145 -31.0172 63.9723 -49.3015 -1409.96 GPRESSAVG: 1222700 595.217 21.6029 42.7681 6.22796 780.46 -28.8537 61.068 -54.949 -1409.84 ENERGY: 1222700 6444.6203 12144.3323 4932.2180 231.8660 -113567.0849 1314.4751 2.0749 0.0000 35275.1981 -53222.3003 309.0593 -88497.4984 -53032.8324 308.4376 -12203.2439 105.7240 454533.4246 -12.5524 -11.3887 SMD 1222800 -14.721 -8.81199 -7.16898 0 -0 110.813 PRESSURE: 1222800 -11967.2 -99.3404 183.367 -99.3404 -10976 -378.919 186.639 -384.119 -13378 GPRESSURE: 1222800 388.216 -194.766 330.602 -207.918 1098.69 -302.334 393.24 -298.761 -1097.49 PRESSAVG: 1222800 608.658 -6.94439 -12.9296 -6.94439 887.393 -101.138 -4.69321 -109.547 -1454.13 GPRESSAVG: 1222800 611.401 -8.71732 -8.74879 2.58119 889.119 -103.422 -1.91708 -113.183 -1456.18 ENERGY: 1222800 6415.2923 12248.0466 4955.9751 272.4885 -113688.1274 1426.7461 1.4096 0.0000 35229.5161 -53138.6531 308.6591 -88368.1692 -52959.2284 308.1924 -12107.0611 129.8026 454452.4927 13.9749 14.7803 SMD 1222900 -15.196 -8.83809 -6.53562 0 0 -109.562 PRESSURE: 1222900 -12154.2 173.492 -86.68 173.492 -11590.4 -209.552 -90.565 -209.368 -13422.5 GPRESSURE: 1222900 153.089 113.733 4.39613 38.0511 640.824 -180.09 103.937 -101.542 -1508.53 PRESSAVG: 1222900 547.909 -53.4566 19.3401 -53.4566 844.444 -21.3691 19.588 -24.6393 -1420.71 GPRESSAVG: 1222900 543.796 -43.9222 22.1391 -59.7198 842.092 -19.8552 17.5313 -14.1784 -1415.53 ENERGY: 1222900 6407.4542 12227.8424 4908.9592 265.4990 -113114.7923 950.5985 2.7039 0.0000 35212.0871 -53139.6479 308.5064 -88351.7351 -52951.6304 308.4379 -12389.0397 -238.2053 454765.3349 -9.4510 -9.8794 SMD 1223000 -15.3674 -9.13864 -6.32547 0 0 -182.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1223000 -12031.6 134.751 -313.697 134.751 -11103.3 -239.871 -313.729 -252.353 -14014.7 GPRESSURE: 1223000 406.203 131.895 -145.248 103.35 818.469 -71.9238 -310.585 19.5698 -1792.75 PRESSAVG: 1223000 617.836 -26.9417 -63.9923 -26.9417 921.223 -16.5552 -66.7845 -23.1389 -1407.47 GPRESSAVG: 1223000 624.731 -34.5656 -72.751 -15.7007 920.586 -9.64704 -67.1476 -25.2507 -1412.56 TIMING: 1223000 CPU: 27920.2, 0.0227461/step Wall: 27920.2, 0.0227461/step, 30.1828 hours remaining, 176.277344 MB of memory 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 6414.9895 12282.2120 4946.7517 238.1671 -113369.9774 1086.9598 2.3370 0.0000 35235.3059 -53163.2544 308.7098 -88398.5602 -52978.5103 309.3421 -12383.1964 -189.3581 453364.3524 43.8626 44.2526 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 -14.621 -9.06991 -6.49587 0 0 -124.065 PRESSURE: 1223100 -11660.5 440.479 -307.842 440.479 -11256.5 6.30547 -305.917 -7.37267 -13434 GPRESSURE: 1223100 854.88 274.928 -257.538 -84.6463 862.615 220.507 -54.9412 50.4038 -1096.57 PRESSAVG: 1223100 521.173 125.76 -19.8221 125.76 980.476 9.14689 -21.2275 -4.61745 -1444.66 GPRESSAVG: 1223100 523.28 130.338 -16.1923 121.128 978.045 12.5719 -23.7192 -5.62718 -1443.45 ENERGY: 1223100 6420.6236 12148.0559 4974.6281 236.9472 -113655.5236 1406.2758 1.9941 0.0000 35240.3986 -53226.6004 308.7545 -88466.9990 -53044.5293 309.7367 -12116.9793 206.9766 453494.8024 18.9955 19.2902 SMD 1223200 -14.5576 -8.84386 -6.49263 0 0 -125.538 PRESSURE: 1223200 -11902.1 51.4449 -506.168 51.4449 -11000.6 -218.03 -511.537 -229.397 -13183.3 GPRESSURE: 1223200 873.637 35.5264 -132.037 -14.1998 1315.42 36.1859 -186.778 -74.8116 -998.125 PRESSAVG: 1223200 455.141 79.3674 -120.717 79.3674 942.108 -93.7635 -120.57 -108.325 -1416.06 GPRESSAVG: 1223200 461.418 86.2098 -118.131 74.8252 947.056 -101.917 -110.888 -101.754 -1419.16 ENERGY: 1223200 6328.6066 12361.0409 4951.6636 242.9941 -113597.0616 1230.6412 2.7665 0.0000 35262.6970 -53216.6516 308.9498 -88479.3486 -53031.8978 309.5215 -12028.6561 396.9759 453081.0886 -6.2696 -3.5622 SMD 1223300 -14.8109 -8.60766 -6.83778 0 0 -5.9818 PRESSURE: 1223300 -12641.8 -91.9813 -379.003 -91.9813 -12124 36.3013 -379.501 25.795 -14460.4 GPRESSURE: 1223300 -137.577 14.7253 -159.589 -48.2817 189.55 116.248 -170.751 89.8737 -2081.82 PRESSAVG: 1223300 487.036 19.521 -97.9529 19.521 1004.94 108.96 -101.693 98.5795 -1418.06 GPRESSAVG: 1223300 479.055 10.4905 -102.662 23.0916 1000.45 106.726 -111.415 87.5883 -1414.13 ENERGY: 1223300 6389.5872 12180.2399 4978.5770 254.3997 -113045.2486 967.5297 1.7835 0.0000 35078.7930 -53194.3387 307.3386 -88273.1317 -53000.1081 308.7866 -13075.3952 -676.6164 455012.7972 24.6387 21.7893 SMD 1223400 -14.5638 -8.95031 -7.25724 0 -0 139.389 PRESSURE: 1223400 -12118.1 386.88 -521.87 386.88 -11010.7 -206.524 -516.743 -221.481 -13716.8 GPRESSURE: 1223400 476.64 193.482 -274.455 162.272 971.843 -180.894 -198.427 -34.9748 -1454.3 PRESSAVG: 1223400 392.238 92.8068 -122.729 92.8068 912.648 0.0153596 -122.245 -10.9151 -1368.57 GPRESSAVG: 1223400 387.093 94.9505 -119.185 83.7134 908.426 1.71918 -106.834 -8.28158 -1363.49 ENERGY: 1223400 6360.4134 12271.3519 4972.6377 225.7736 -113551.5546 1311.2946 1.9092 0.0000 35137.5278 -53270.6463 307.8532 -88408.1741 -53083.5540 307.8985 -12281.8575 -1.9380 454172.9969 -21.2266 -22.6568 SMD 1223500 -14.6738 -9.41791 -7.25664 0 -0 138.832 PRESSURE: 1223500 -12256.6 83.5681 165.261 83.5681 -11497.1 -161.605 162.39 -181.516 -13836.3 GPRESSURE: 1223500 348.917 155.776 199.945 -40.7021 526.396 -51.6243 136.699 -169.674 -1360.79 PRESSAVG: 1223500 470.925 26.5631 -68.1289 26.5631 866.062 -0.127029 -69.8776 -17.353 -1408.4 GPRESSAVG: 1223500 470.893 26.2605 -65.9319 25.3614 876.76 7.289 -83.2626 -24.6879 -1410.02 ENERGY: 1223500 6379.6900 12220.0629 5008.8028 220.6683 -113791.1190 1245.3073 2.4267 0.0000 35486.3944 -53227.7665 310.9097 -88714.1609 -53037.9990 308.7823 -12529.9995 -161.8267 453839.8875 -23.8048 -20.7881 SMD 1223600 -15.0632 -9.24799 -6.62726 0 0 -80.1581 PRESSURE: 1223600 -12123.2 -43.817 162.896 -43.817 -11507.3 -163.08 163.842 -180.073 -13730.5 GPRESSURE: 1223600 610.196 18.6544 393.251 138.644 812.052 -139.898 186.19 -116.899 -1227.55 PRESSAVG: 1223600 421.344 -49.1044 53.2774 -49.1044 820.911 55.4164 52.8067 37.5106 -1313.43 GPRESSAVG: 1223600 422.441 -55.9258 51.0112 -44.5508 816.797 41.2979 56.5118 49.8823 -1315.53 ENERGY: 1223600 6355.1720 12221.4349 4914.9202 250.5398 -113480.3683 1250.3006 2.2538 0.0000 35258.3246 -53227.4224 308.9115 -88485.7470 -53044.6639 309.4958 -12453.6571 64.9011 454690.4899 -23.7235 -25.4300 SMD 1223700 -14.5152 -8.75498 -6.3859 0 0 -164.354 PRESSURE: 1223700 -11716.3 -664.91 335.898 -664.91 -11682.7 -183.515 335.972 -193.142 -13313.8 GPRESSURE: 1223700 761.295 -373.361 274.465 -395.577 645.249 -84.6804 195.138 -28.7943 -1129.36 PRESSAVG: 1223700 449.697 -59.0222 -96.7473 -59.0222 797.371 -25.4899 -92.7546 -38.6972 -1198.06 GPRESSAVG: 1223700 457.238 -53.0705 -99.4134 -56.832 791.792 -28.2322 -88.2928 -42.2065 -1201.91 ENERGY: 1223700 6496.9424 12246.2736 5017.3381 240.1239 -113488.2377 1282.8793 1.2921 0.0000 34987.4224 -53215.9660 306.5380 -88203.3883 -53037.9302 308.7092 -12237.6256 92.3932 455318.3638 16.3376 15.7082 SMD 1223800 -14.5091 -8.88323 -6.46486 0 0 -137.269 PRESSURE: 1223800 -11774.6 -35.0082 -195.236 -35.0082 -11825.9 108.183 -198.734 103.167 -13577.3 GPRESSURE: 1223800 308.019 32.3318 -80.6148 45.6867 444.039 74.9701 -67.3746 238.159 -1505.71 PRESSAVG: 1223800 579.842 -113.918 -47.4568 -113.918 718.372 63.9292 -47.0202 57.7266 -1312.35 GPRESSAVG: 1223800 565.263 -116.065 -56.2021 -110.548 714.782 80.4331 -46.8433 52.0297 -1303.6 ENERGY: 1223800 6350.4659 12275.7888 4988.4504 247.3395 -113534.9977 1169.3891 4.5059 0.0000 35182.5414 -53316.5168 308.2475 -88499.0582 -53131.9342 308.9761 -12392.6102 -251.2170 455225.9017 -4.7115 -7.8526 SMD 1223900 -15.0374 -8.8478 -6.68721 0 0 -60.3744 PRESSURE: 1223900 -12211 -194.165 -247.683 -194.165 -12513.8 58.1884 -259.83 50.919 -13895.7 GPRESSURE: 1223900 517.265 -167.072 -317.871 -100.888 -43.9088 178.982 -67.294 83.8362 -1429.15 PRESSAVG: 1223900 548.024 -99.381 14.8202 -99.381 685.175 203.231 7.40548 195.481 -1219.9 GPRESSAVG: 1223900 554.774 -101.67 28.0004 -93.5495 694.666 198.048 5.98664 196.264 -1226.47 ENERGY: 1223900 6452.8087 12244.8003 4988.5899 230.8848 -113369.2186 1016.1958 3.1215 0.0000 35128.5553 -53304.2623 307.7746 -88432.8176 -53113.5327 308.2579 -12873.4776 -318.5964 455541.9469 4.4319 7.6553 SMD 1224000 -15.4322 -8.65719 -7.33471 0 -0 164.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1224000 -12255.1 58.9096 90.5567 58.9096 -11282.9 47.7397 72.5493 27.4856 -12889.4 GPRESSURE: 1224000 486.823 -145.96 -33.1585 135.429 993.627 138.543 190.612 -20.4439 -993.538 PRESSAVG: 1224000 634.529 -25.6339 98.6771 -25.6339 644.54 89.3702 85.3193 75.5894 -1278.24 GPRESSAVG: 1224000 632.453 -26.5158 90.7945 -39.2204 640.061 81.9712 87.6005 79.2935 -1275.93 TIMING: 1224000 CPU: 27943, 0.0228231/step Wall: 27943, 0.0228231/step, 30.2786 hours remaining, 176.277344 MB of memory 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 6385.3386 12201.0508 4961.1204 243.5017 -113604.5617 1473.0319 2.9625 0.0000 35148.5494 -53189.0064 307.9497 -88337.5558 -53000.2936 309.5185 -12142.4845 162.3038 456097.2182 0.2772 -1.1378 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 -15.2323 -8.45735 -7.40459 0 -0 188.145 PRESSURE: 1224100 -11761 -75.4326 182.3 -75.4326 -11349.7 241.505 172.502 222.508 -13330.4 GPRESSURE: 1224100 608.664 -73.1453 189.13 -91.452 901.977 217.396 87.0928 58.0938 -1454.08 PRESSAVG: 1224100 621.009 -13.4818 29.8397 -13.4818 665.263 -0.629051 15.778 -21.3442 -1290.56 GPRESSAVG: 1224100 618.744 -7.15728 36.8866 -9.54818 664.877 0.687172 9.68164 -21.095 -1301.94 ENERGY: 1224100 6402.3851 12184.7625 4978.0853 228.0404 -113341.6328 1180.7357 1.5690 0.0000 35199.9308 -53166.1239 308.3999 -88366.0547 -52980.6192 308.6168 -12147.0283 18.8537 456053.0653 -1.4305 -6.1056 SMD 1224200 -14.6852 -8.46644 -6.43864 0 0 -147.768 PRESSURE: 1224200 -11671.9 148.678 -364.908 148.678 -11886 12.1056 -370.305 -4.72032 -13440.2 GPRESSURE: 1224200 617.228 7.13862 -254.269 -84.6492 532.884 70.7088 -106.044 -154.878 -1169.19 PRESSAVG: 1224200 547.041 3.99614 69.3898 3.99614 745.845 -22.1392 62.4957 -43.4524 -1288.64 GPRESSAVG: 1224200 551.499 -3.31806 76.9143 0.78611 755.463 -25.0881 64.7268 -43.0122 -1285.8 ENERGY: 1224200 6436.6719 12197.3893 4955.3692 227.8954 -113424.6365 1247.1520 1.2935 0.0000 35181.4676 -53177.3975 308.2381 -88358.8651 -52984.0252 309.1237 -12332.7085 -6.3597 456272.0700 1.4169 7.0555 LDB: ============= START OF LOAD BALANCING ============== 27956.2 LDB: ============== END OF LOAD BALANCING =============== 27956.3 SMD 1224300 -14.9228 -8.33987 -6.18953 0 0 -234.654 PRESSURE: 1224300 -11597.7 130.095 -145.847 130.095 -11310.4 208.263 -145.476 200.86 -13275.7 GPRESSURE: 1224300 609.286 165.799 52.7113 63.461 736.329 332.714 92.6861 162.725 -1084.05 PRESSAVG: 1224300 463.072 2.48306 -10.6829 2.48306 760.074 93.9153 -12.3464 82.6386 -1181.72 GPRESSAVG: 1224300 458.162 -4.28498 -20.9468 15.39 748.827 96.8721 4.66995 82.8649 -1176.43 ENERGY: 1224300 6388.6356 12342.8501 4985.5897 243.8653 -113791.2978 1428.8374 2.0629 0.0000 35080.2458 -53319.2111 307.3513 -88399.4568 -53137.1128 308.7992 -12061.2717 87.1899 455393.2906 13.8088 10.1878 LDB: ============= START OF LOAD BALANCING ============== 27958.5 LDB: TIME 27958.5 LOAD: AVG 1.57014 MAX 1.61564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28939 LDB: TIME 27958.5 LOAD: AVG 1.57014 MAX 1.61564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28939 LDB: ============== END OF LOAD BALANCING =============== 27958.5 SMD 1224400 -15.1623 -8.07008 -6.74441 0 0 -42.2391 PRESSURE: 1224400 -11876.2 202.892 16.9047 202.892 -11353.9 145.307 13.332 131.17 -13414 GPRESSURE: 1224400 461.613 107.716 141.495 87.2192 855.455 250.764 85.5865 -4.16603 -1424.4 PRESSAVG: 1224400 450.212 57.639 81.5549 57.639 697.611 81.0715 82.2035 73.6991 -1169.86 GPRESSAVG: 1224400 447.34 68.1112 88.4428 51.7555 703.364 93.7692 63.9823 75.7676 -1181.36 ENERGY: 1224400 6398.5509 12206.8549 4983.8165 241.2253 -113418.6011 1147.1278 3.9585 0.0000 35199.7452 -53237.3220 308.3983 -88437.0672 -53055.1468 308.1915 -12214.7130 -35.7770 455467.6219 -7.3447 -10.2173 SMD 1224500 -15.032 -8.05312 -6.86181 0 0 -1.80435 PRESSURE: 1224500 -11602.1 89.3494 222.132 89.3494 -11203.2 44.1793 225.078 21.8422 -12824.8 GPRESSURE: 1224500 708.143 202.083 194.435 58.4494 976.969 162.676 186.873 44.2738 -1088.85 PRESSAVG: 1224500 405.696 82.8611 75.0227 82.8611 819.203 58.4448 73.3674 40.5378 -1266.7 GPRESSAVG: 1224500 417.657 89.9236 75.4044 72.0885 808.87 48.1667 72.0434 47.103 -1259.3 ENERGY: 1224500 6367.0560 12258.8096 5018.3043 239.5126 -113524.5066 1191.6563 4.2780 0.0000 35215.8507 -53229.0391 308.5394 -88444.8899 -53041.8703 308.0919 -11876.7260 198.7523 454582.9846 -13.9318 -10.9248 SMD 1224600 -15.2095 -8.52309 -6.47482 0 0 -136.59 PRESSURE: 1224600 -12084.8 -61.9797 97.1281 -61.9797 -11180.9 -20.9758 106.087 -43.5731 -13752.6 GPRESSURE: 1224600 117.925 -136.277 1.11722 -41.0213 669.731 -71.6942 193.466 158.166 -1652.12 PRESSAVG: 1224600 527.066 72.9804 6.01558 72.9804 825.72 166.804 11.9186 143.098 -1337.07 GPRESSAVG: 1224600 518.583 54.053 -5.48801 87.6134 827.446 165.729 19.0617 136.956 -1333.6 ENERGY: 1224600 6384.6703 12285.0820 5000.3345 255.8167 -113553.6898 1177.1491 4.0751 0.0000 35233.6377 -53212.9244 308.6952 -88446.5621 -53021.8475 309.5818 -12339.4360 -288.1562 455610.9806 5.2394 4.1424 SMD 1224700 -15.3683 -8.98264 -6.25903 0 0 -211.899 PRESSURE: 1224700 -11384.5 282.859 274.033 282.859 -10966.4 11.6138 280.785 -10.5064 -12850.8 GPRESSURE: 1224700 732.028 211.159 112.35 63.0052 1119.69 -114.792 349.242 -90.8137 -674.763 PRESSAVG: 1224700 377.525 3.67639 56.0387 3.67639 813.261 78.586 65.3898 53.5197 -1268.32 GPRESSAVG: 1224700 373.855 16.7057 67.0639 -6.5476 814.401 80.0065 67.3576 53.4005 -1276.13 ENERGY: 1224700 6344.4447 12204.4860 5009.9625 256.6930 -113412.2239 1179.1552 3.8939 0.0000 35175.2172 -53238.3714 308.1834 -88413.5886 -53053.2419 309.0683 -11733.9129 392.3171 455642.5886 -25.8462 -29.2906 SMD 1224800 -14.9343 -8.98157 -6.30255 0 0 -197.128 PRESSURE: 1224800 -11958.4 336.544 -164.905 336.544 -11237.8 178.873 -168.492 163.656 -13017.2 GPRESSURE: 1224800 160.729 23.6005 -40.1189 129.414 917.112 156.847 -237.658 -44.85 -1011.33 PRESSAVG: 1224800 386.6 110.228 21.4952 110.228 780.487 89.2261 19.42 69.9769 -1173.12 GPRESSAVG: 1224800 387.041 111.396 18.865 98.5899 792.608 95.1668 19.9402 55.5201 -1163.02 ENERGY: 1224800 6366.4749 12269.9213 4949.1946 245.5429 -113522.8206 1220.7255 3.5592 0.0000 35182.4053 -53284.9968 308.2464 -88467.4021 -53097.7000 309.3788 -12071.1471 22.1688 454873.6632 -2.0100 5.5439 SMD 1224900 -14.4018 -8.8524 -6.84274 0 0 -9.81854 PRESSURE: 1224900 -12668.1 23.7305 -87.3453 23.7305 -11435.3 179.176 -91.0613 170.16 -13275.9 GPRESSURE: 1224900 -123.323 -139.301 135.748 104.519 667.717 -75.1216 -12.3746 -45.9694 -1325.8 PRESSAVG: 1224900 403.733 68.012 -10.364 68.012 762.301 163.585 -15.4706 153.376 -1166.7 GPRESSAVG: 1224900 415.189 54.6137 -18.2095 82.3365 753.173 152.479 -17.8181 163.14 -1168.57 ENERGY: 1224900 6307.5216 12357.9929 4956.3864 253.3931 -113412.8941 1064.0405 4.2558 0.0000 35115.4926 -53353.8111 307.6601 -88469.3037 -53168.6113 308.0675 -12459.7582 -260.4693 456219.5771 -0.2235 -0.0691 SMD 1225000 -14.5418 -8.94813 -6.77643 0 0 -33.1997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1225000 -12310.9 52.5652 100.275 52.5652 -11577.1 103.006 100.658 83.6434 -13547.9 GPRESSURE: 1225000 282.945 66.0198 151.656 123.908 847.144 294.692 154.177 60.4591 -1277.97 PRESSAVG: 1225000 362.392 37.8891 8.06294 37.8891 794.081 93.0813 5.85721 77.5433 -1156.74 GPRESSAVG: 1225000 359.739 44.832 21.6558 40.2165 803.927 100.808 -0.703618 74.0595 -1159.05 TIMING: 1225000 CPU: 27965.8, 0.0228002/step Wall: 27965.8, 0.0228002/step, 30.242 hours remaining, 176.277344 MB of memory 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 6420.8680 12262.8060 4972.1335 244.1891 -113533.8613 1355.3792 3.1272 0.0000 34990.5094 -53284.8489 306.5651 -88275.3584 -53102.6125 308.7127 -12478.6409 -49.2951 455187.8044 -0.0886 1.5390 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 -14.632 -8.63046 -6.86042 0 0 -4.37162 PRESSURE: 1225100 -12062.9 206.667 -270.124 206.667 -11310.6 -54.5515 -265.449 -74.0795 -13010.3 GPRESSURE: 1225100 480.064 184.196 -200.553 246.817 895.758 -74.2385 -100.94 -152.852 -906.313 PRESSAVG: 1225100 423.532 39.0826 -45.0699 39.0826 806.152 4.27851 -42.349 -17.4439 -1187.7 GPRESSAVG: 1225100 415.964 43.6146 -42.2496 26.7046 799.893 1.93102 -45.231 -8.93383 -1187.94 ENERGY: 1225100 6320.6419 12257.2892 4942.8214 264.5845 -113498.8064 1394.5443 2.6036 0.0000 34988.6269 -53327.6946 306.5486 -88316.3215 -53142.9129 308.6611 -12127.9521 156.5028 456024.7015 13.9954 9.3065 SMD 1225200 -14.9577 -8.24003 -6.89639 0 -0 7.77891 PRESSURE: 1225200 -11552.3 116.805 -29.459 116.805 -11182.1 -112.378 -32.8523 -127.585 -13157 GPRESSURE: 1225200 824.493 62.0604 12.74 -85.0026 777.218 -11.4815 85.2682 -79.3029 -1019.88 PRESSAVG: 1225200 481.857 3.07813 29.9446 3.07813 790.644 -15.8 30.0617 -34.3839 -1258.92 GPRESSAVG: 1225200 483.262 5.64541 27.582 7.75028 782.209 -18.3075 35.7473 -29.1749 -1257.51 ENERGY: 1225200 6393.6877 12272.3551 4937.0410 245.9260 -113587.2987 1281.8060 1.9692 0.0000 35095.9331 -53358.5805 307.4887 -88454.5137 -53171.4759 307.8714 -11963.7932 193.9419 455265.1171 4.5271 2.6529 SMD 1225300 -14.8241 -8.85728 -6.65279 0 0 -77.1953 PRESSURE: 1225300 -12144.2 -120.518 151.997 -120.518 -11112.8 13.0293 149.091 -1.86909 -13491.2 GPRESSURE: 1225300 25.3695 -235.048 89.9326 -326.527 796.825 61.8981 -115.339 -177.004 -1412.35 PRESSAVG: 1225300 513.562 -39.3422 119.166 -39.3422 835.297 65.6586 114.049 52.1936 -1352.71 GPRESSAVG: 1225300 518.773 -43.5366 119.759 -28.9365 836.739 67.252 111.385 47.1945 -1358.22 ENERGY: 1225300 6312.3679 12272.3385 4891.2932 235.1233 -113410.3234 1033.3894 1.9972 0.0000 35158.9469 -53504.8669 308.0408 -88663.8138 -53312.2958 308.5471 -12249.4165 -196.7192 455864.2818 -1.2837 -0.9033 SMD 1225400 -15.2414 -9.3439 -6.39633 0 0 -166.637 PRESSURE: 1225400 -11370.3 219.572 491.268 219.572 -10865.9 -22.1409 487.813 -49.0554 -12797.4 GPRESSURE: 1225400 843.73 -36.2313 315.071 1.25469 1028.09 105.05 203.594 -9.15885 -776.985 PRESSAVG: 1225400 390.718 -53.3083 203.852 -53.3083 836.474 74.8052 201.602 53.3415 -1264.22 GPRESSAVG: 1225400 388.841 -57.9408 196.32 -56.6167 838.68 74.0922 200.901 53.6124 -1257.77 ENERGY: 1225400 6374.6429 12277.9842 4948.8774 231.9841 -113693.1662 1437.4739 2.5666 0.0000 34943.0746 -53476.5625 306.1495 -88419.6371 -53295.4631 307.7868 -11677.8787 364.9453 455016.3029 -12.3435 -10.0837 SMD 1225500 -15.4588 -9.17149 -6.45284 0 0 -147.351 PRESSURE: 1225500 -12249 -290.055 31.5266 -290.055 -11733 408.311 30.983 387.183 -14172.8 GPRESSURE: 1225500 320.829 -288.474 7.75777 -176.386 498.886 175.304 -56.8479 197.767 -2026.3 PRESSAVG: 1225500 446.342 -60.7434 131.609 -60.7434 843.687 156.6 130.339 132.017 -1308.46 GPRESSAVG: 1225500 431.622 -49.8217 125.936 -69.9765 849.718 160.624 127.034 119.825 -1302.87 ENERGY: 1225500 6418.4626 12228.2362 4900.9815 236.3664 -113321.3431 901.0271 1.1217 0.0000 35198.6131 -53436.5346 308.3884 -88635.1477 -53255.3796 307.9541 -12718.2542 -402.1956 456310.7961 -6.1444 -7.1755 SMD 1225600 -15.2817 -8.80477 -6.38367 0 0 -171.729 PRESSURE: 1225600 -11368.7 -64.0131 13.0058 -64.0131 -11221.7 258.291 5.9601 245.383 -13685.7 GPRESSURE: 1225600 804.732 -32.9693 -102.201 -5.54557 1117.86 49.4012 5.47783 -103.498 -1269.03 PRESSAVG: 1225600 543.323 -113.334 71.1951 -113.334 712.844 198.601 69.6208 182.914 -1243.05 GPRESSAVG: 1225600 554.667 -122.197 82.5308 -107.704 721.977 195.974 74.6424 190.15 -1247.57 ENERGY: 1225600 6387.6041 12239.9269 5004.9951 232.0930 -113670.1257 1249.5887 2.3595 0.0000 35122.5429 -53431.0157 307.7219 -88553.5585 -53247.2159 308.5284 -12092.0101 217.8521 454126.9026 4.3718 9.6928 SMD 1225700 -14.961 -8.39793 -6.30208 0 0 -200.42 PRESSURE: 1225700 -11204.8 -9.63926 143.66 -9.63926 -11600.2 351.412 146.434 328.877 -13519.3 GPRESSURE: 1225700 962.414 -0.719828 -69.6453 188.742 551.09 186.655 29.7727 231.846 -1172.37 PRESSAVG: 1225700 584.628 -141.23 90.3641 -141.23 728.397 194.169 86.981 176.974 -1331.09 GPRESSAVG: 1225700 582.188 -139.091 78.2135 -140.249 721.891 201.734 89.6772 168.992 -1334.3 ENERGY: 1225700 6415.0232 12188.2518 4933.6369 248.5683 -113341.2261 1152.0307 2.0200 0.0000 34990.8184 -53410.8768 306.5678 -88401.6952 -53229.3208 308.1397 -12108.0987 113.7114 454388.9154 -6.0228 -10.0730 SMD 1225800 -14.7316 -8.32802 -6.28832 0 0 -205.548 PRESSURE: 1225800 -11199.7 -42.7562 3.19353 -42.7562 -11171.7 -147.312 9.57685 -162.461 -13384.7 GPRESSURE: 1225800 998.275 163.951 178.514 -47.4812 936.238 -170.375 125.336 -228 -1198.46 PRESSAVG: 1225800 603.269 -112.235 108.617 -112.235 697.268 171.248 114.699 150.861 -1390.07 GPRESSAVG: 1225800 603.031 -109.773 111.16 -102.445 695.262 173.813 116.307 158.67 -1388.84 ENERGY: 1225800 6282.9386 12260.9250 4965.6692 263.2950 -113302.2828 1156.8095 2.5843 0.0000 34945.9381 -53424.1231 306.1746 -88370.0612 -53235.0356 307.6185 -11918.6974 245.3514 455168.7335 -29.8430 -30.1840 SMD 1225900 -14.7333 -8.85691 -7.02743 0 -0 50.8697 PRESSURE: 1225900 -11943.8 -6.92477 -134.293 -6.92477 -11437.7 210.145 -137.863 192.858 -13625.6 GPRESSURE: 1225900 546.468 -145.724 -25.8302 -126.077 659.006 83.0076 193.505 63.3398 -1723.23 PRESSAVG: 1225900 496.563 -76.4268 65.8275 -76.4268 815.319 82.0059 69.9426 64.1357 -1279.73 GPRESSAVG: 1225900 501.926 -77.0775 86.5713 -94.8983 819.049 69.0535 58.4402 70.0521 -1277.23 ENERGY: 1225900 6355.9995 12139.1100 5007.3259 250.6291 -113555.5404 1204.5622 1.9218 0.0000 35159.2665 -53436.7254 308.0436 -88595.9919 -53252.9200 308.3452 -12335.7070 -172.5846 455668.1241 10.7186 14.5813 SMD 1226000 -14.6341 -8.8515 -7.47303 0 -0 205.322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1226000 -11913.4 -312.521 165.543 -312.521 -11105.4 240.573 156.571 226.122 -14195.8 GPRESSURE: 1226000 561.482 -184.912 253.533 -173.432 1037.57 170.933 235.129 302.807 -1640.12 PRESSAVG: 1226000 475.194 -90.6987 88.8926 -90.6987 830.348 121.332 84.0385 105.222 -1272.01 GPRESSAVG: 1226000 470.788 -99.3097 72.3085 -79.5851 830.917 122.322 99.1295 94.3237 -1276.05 TIMING: 1226000 CPU: 27988.5, 0.0227577/step Wall: 27988.5, 0.0227577/step, 30.1793 hours remaining, 176.277344 MB of memory 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 6214.7489 12247.1269 4963.0023 261.2863 -113480.7942 1172.2026 1.9511 0.0000 35125.7885 -53494.6875 307.7503 -88620.4760 -53307.2501 308.0495 -12404.8888 -13.6913 454536.1516 11.1784 8.5525 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 -15.0953 -8.44389 -7.48459 0 -0 208.989 PRESSURE: 1226100 -12267 -255.439 164.157 -255.439 -11566.1 -118.678 153.707 -127.167 -14635.5 GPRESSURE: 1226100 276.33 -51.3308 176.666 90.1766 771.235 77.8089 253.063 -79.39 -1941.86 PRESSAVG: 1226100 527.364 -71.5481 159.736 -71.5481 863.255 155.976 147.7 145.071 -1360 GPRESSAVG: 1226100 521.013 -68.6816 149.582 -67.5174 851.245 156.07 142.129 162.67 -1355.73 ENERGY: 1226100 6359.5731 12195.7602 4912.5290 257.0085 -113285.8382 1005.6165 0.8250 0.0000 35068.9234 -53485.6025 307.2521 -88554.5259 -53297.1665 308.3091 -12822.8728 -298.0985 455182.6114 10.2065 5.5108 SMD 1226200 -15.2274 -9.06688 -7.53765 0 -0 227.076 PRESSURE: 1226200 -11762.5 40.059 161.782 40.059 -11832.8 238.357 153.037 225.416 -13751.9 GPRESSURE: 1226200 338.651 -53.39 225.712 -310.218 552.061 210.445 151.319 -82.2224 -1473.08 PRESSAVG: 1226200 559.461 -101.828 88.5417 -101.828 851.361 92.0863 77.8076 79.8494 -1395.59 GPRESSAVG: 1226200 564.495 -93.5709 95.8451 -111.98 858.189 92.8616 73.9631 82.4629 -1401.84 ENERGY: 1226200 6435.7900 12328.9312 4975.6711 248.3269 -113515.5720 1281.1985 1.1459 0.0000 34896.8420 -53347.6663 305.7444 -88244.5083 -53167.8972 307.6648 -12449.0726 -194.1239 454816.8235 5.0776 6.9480 SMD 1226300 -15.1371 -8.99386 -6.79207 0 0 -32.2827 PRESSURE: 1226300 -11677.7 -55.1208 21.8849 -55.1208 -11569.2 71.8988 16.8495 63.7635 -13624.5 GPRESSURE: 1226300 436.958 7.28155 -4.53815 -55.8495 580.05 -173.768 25.514 -163.512 -1694.17 PRESSAVG: 1226300 577.515 -6.80343 6.04724 -6.80343 819.442 67.3962 0.854277 55.6043 -1357.68 GPRESSAVG: 1226300 568.274 -18.5207 7.71622 -7.09616 817.158 67.1632 -2.13667 43.2133 -1357.22 ENERGY: 1226300 6344.4537 12258.6218 4878.9184 257.6151 -113428.6435 1023.3331 1.1706 0.0000 35178.5352 -53485.9956 308.2124 -88664.5309 -53304.2935 308.4221 -12290.4455 -225.7200 455199.4272 13.0941 9.4049 SMD 1226400 -15.1927 -8.9688 -6.23871 0 0 -224.866 PRESSURE: 1226400 -11266.9 -588.373 267.897 -588.373 -11035.7 185.912 263.789 184.519 -13144.1 GPRESSURE: 1226400 743.481 -449.428 211.296 -342.427 872.979 32.3601 190.69 90.0801 -1147.83 PRESSAVG: 1226400 573.073 -170.785 95.4271 -170.785 752.295 210.644 91.5694 204.473 -1362.62 GPRESSAVG: 1226400 589.428 -161.569 101.176 -163.997 749.925 208.122 89.3699 207.021 -1361.01 ENERGY: 1226400 6335.5808 12193.2676 4930.9716 246.7256 -113804.4526 1368.1408 1.2375 0.0000 35243.4604 -53485.0684 308.7813 -88728.5288 -53293.5576 308.8833 -11815.5608 156.2096 454899.4460 -12.4183 -7.2177 SMD 1226500 -15.3132 -8.90949 -6.56941 0 0 -110.329 PRESSURE: 1226500 -11031.2 -153.074 105.845 -153.074 -10931.6 9.8259 99.3746 3.5704 -13635.7 GPRESSURE: 1226500 852.148 -44.2249 23.8022 -95.052 543.036 152.975 -96.6049 -15.7003 -1568.64 PRESSAVG: 1226500 659.474 -169.86 166.815 -169.86 745.446 110.369 162.267 107.16 -1423.35 GPRESSAVG: 1226500 659.428 -164.883 162.289 -169.219 741.346 116.846 156.498 109.902 -1421.05 ENERGY: 1226500 6310.0787 12340.6220 4912.4897 239.9049 -113485.4202 1170.1363 1.3276 0.0000 35109.9816 -53400.8794 307.6118 -88510.8610 -53213.9447 308.5419 -11866.1880 -57.8174 455433.2093 -6.1427 -6.7597 SMD 1226600 -14.9264 -8.63258 -6.72923 0 0 -55.1552 PRESSURE: 1226600 -11646.4 -164.732 -139.365 -164.732 -11319.9 226.061 -141.462 222.412 -13962.2 GPRESSURE: 1226600 561.133 -134.834 -58.4598 -35.612 625.01 214.447 -111.468 233.584 -1587.42 PRESSAVG: 1226600 667.529 -77.9733 139.135 -77.9733 744.584 45.7104 133.539 43.7048 -1448.19 GPRESSAVG: 1226600 670.752 -80.6055 131.889 -81.5098 750.758 49.3924 142.943 24.335 -1448.65 ENERGY: 1226600 6449.8583 12250.2879 4940.2407 228.6343 -113542.1149 1165.2583 1.9280 0.0000 35113.4750 -53392.4324 307.6424 -88505.9074 -53205.5390 308.5412 -12309.4940 -133.7581 455482.0130 -12.0264 -9.0449 SMD 1226700 -14.5284 -8.32347 -6.6237 0 0 -92.1625 PRESSURE: 1226700 -11939.7 -111.677 142.563 -111.677 -11225.5 4.78174 139.992 -0.876392 -13847.6 GPRESSURE: 1226700 317.26 106.685 184.332 44.0911 669.414 -22.2896 183.377 -41.5633 -1722.95 PRESSAVG: 1226700 651.9 29.6526 65.7294 29.6526 717.47 69.0124 62.248 62.1825 -1430.74 GPRESSAVG: 1226700 654.603 17.9693 66.577 30.3408 722.508 56.4071 63.6107 74.7288 -1427.44 ENERGY: 1226700 6325.5516 12297.0525 4980.2910 237.4368 -113448.3970 1022.4195 3.0397 0.0000 35251.3893 -53331.2166 308.8507 -88582.6059 -53147.7076 308.3693 -12337.5928 -245.4241 455338.1533 -20.4560 -16.7755 SMD 1226800 -14.088 -8.55724 -6.29314 0 0 -207.346 PRESSURE: 1226800 -11992.5 -38.4972 100.446 -38.4972 -11515.2 458.021 103.043 449.902 -14358.7 GPRESSURE: 1226800 159.156 -33.9712 70.967 131.959 645.081 252.685 34.0921 138.591 -1831.66 PRESSAVG: 1226800 669.685 81.4502 182.827 81.4502 779.391 5.1647 182.427 -3.52738 -1426 GPRESSAVG: 1226800 658.712 86.9875 188.769 79.0967 773.854 1.53148 182.004 8.21176 -1429.44 ENERGY: 1226800 6485.6501 12256.8949 4979.1316 248.9701 -113084.2848 796.6806 1.8725 0.0000 34955.7227 -53359.3624 306.2603 -88315.0851 -53181.6913 308.3370 -12622.1397 -342.4736 455713.5857 7.6933 1.0416 SMD 1226900 -14.2461 -8.86243 -6.32765 0 0 -195.706 PRESSURE: 1226900 -11684 -15.3963 153.545 -15.3963 -11894.2 299.416 157.914 296.037 -14716.2 GPRESSURE: 1226900 591.159 32.5941 43.405 70.1038 419.772 34.0277 -0.357738 -100.613 -2028.08 PRESSAVG: 1226900 588.585 8.07467 179.965 8.07467 642.075 30.1765 183.754 24.8047 -1300.69 GPRESSAVG: 1226900 589.456 0.520876 171.151 15.7313 639.712 35.6253 184.324 5.5952 -1301.15 ENERGY: 1226900 6434.9843 12197.2025 4950.4057 242.5660 -113385.5787 1034.7871 2.0003 0.0000 35139.8579 -53383.7749 307.8736 -88523.6328 -53195.9488 308.3846 -12764.7982 -339.0493 454674.3541 -23.3436 -23.9948 SMD 1227000 -14.7522 -8.82874 -6.82054 0 0 -24.8232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1227000 -11337.3 197.038 -118.629 197.038 -11336.6 505.748 -119.21 506.689 -13629.3 GPRESSURE: 1227000 794.946 80.2503 -107.756 150.627 764.997 249.142 -95.1129 51.2107 -1375.17 PRESSAVG: 1227000 683.158 28.8107 66.1919 28.8107 710.443 121.06 69.229 120.93 -1463.08 GPRESSAVG: 1227000 686.196 32.1756 74.3184 13.426 716.235 119.411 69.0089 126.134 -1468.35 TIMING: 1227000 CPU: 28011.3, 0.0227675/step Wall: 28011.3, 0.0227675/step, 30.186 hours remaining, 176.277344 MB of memory 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 6311.5847 12361.4009 4947.7311 235.7486 -113534.8667 1176.6448 1.9273 0.0000 35070.3245 -53429.5048 307.2644 -88499.8293 -53245.8127 308.0580 -12101.0537 61.5916 454610.4734 -23.1612 -21.9739 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 -14.8493 -8.89444 -6.83408 0 0 -20.4673 PRESSURE: 1227100 -11551.6 207.791 410.312 207.791 -11068.6 339.53 410.695 338.959 -13443.3 GPRESSURE: 1227100 628.087 9.66133 241.041 226.072 1025.56 32.7812 220.87 68.1091 -1237.89 PRESSAVG: 1227100 571.658 -64.056 71.2966 -64.056 788.375 45.9803 71.0213 45.4611 -1384.89 GPRESSAVG: 1227100 572.072 -62.3902 71.285 -53.3956 777.269 47.5559 71.9874 44.4118 -1377.07 ENERGY: 1227100 6362.8357 12311.9074 4944.2335 242.5091 -113774.1454 1147.6691 2.2643 0.0000 35367.0429 -53395.6833 309.8640 -88762.7262 -53209.3252 308.7923 -12021.1570 138.5837 454248.8720 -8.2873 -9.2440 SMD 1227200 -15.2817 -8.76971 -6.78778 0 0 -36.8988 PRESSURE: 1227200 -11710.8 -17.9056 464.027 -17.9056 -11437.4 -33.2607 460.746 -35.248 -13832.1 GPRESSURE: 1227200 405.111 18.0853 447.399 87.5298 704.316 -41.4503 293.203 219.604 -1596.38 PRESSAVG: 1227200 485.412 -6.35608 208.938 -6.35608 743.606 3.5282 206.276 -0.0225652 -1299.69 GPRESSAVG: 1227200 484.002 -6.50597 203.006 -3.55758 747.337 12.1533 203.598 16.1095 -1302.02 ENERGY: 1227200 6291.5095 12374.8816 4943.5492 243.0445 -113355.1834 982.9606 1.7615 0.0000 35066.4307 -53451.0458 307.2303 -88517.4764 -53262.5022 308.0939 -12326.7706 -162.3169 455879.9835 -23.5558 -23.5601 SMD 1227300 -15.0571 -8.54275 -6.88793 0 0 -2.45719 PRESSURE: 1227300 -11460.8 -310.748 130.696 -310.748 -11787.2 -292.825 129.3 -307.07 -13245.4 GPRESSURE: 1227300 643.122 51.9287 162.44 -30.5322 657.031 -32.2758 113.468 -175.649 -1054.88 PRESSAVG: 1227300 549.957 -117.05 151.277 -117.05 731.729 38.1085 146.156 31.9883 -1205.5 GPRESSAVG: 1227300 552.775 -99.1695 159.71 -114.19 740.964 39.7504 147.311 7.33275 -1213.96 ENERGY: 1227300 6399.3484 12148.0145 4949.9336 232.2644 -113872.7535 1311.7313 1.6135 0.0000 35331.3411 -53498.5068 309.5512 -88829.8479 -53314.4927 308.4186 -12164.4584 81.7577 454856.8948 25.3938 26.5915 SMD 1227400 -14.7814 -8.85981 -6.75861 0 0 -47.7287 PRESSURE: 1227400 -12382.3 -324.501 229.742 -324.501 -11363 -302.753 230.67 -313.21 -13638.9 GPRESSURE: 1227400 163.391 -132.876 247.996 -28.6243 1000.57 -150.77 347.146 -150.321 -1175.61 PRESSAVG: 1227400 474.209 -98.8475 50.156 -98.8475 807.041 -82.9491 50.7184 -94.2244 -1381.31 GPRESSAVG: 1227400 470.104 -108.604 42.1371 -100.181 800.522 -74.681 56.6053 -91.6982 -1377.77 ENERGY: 1227400 6381.1320 12278.1018 4927.0903 262.4462 -113554.4781 1233.2013 1.3891 0.0000 34981.6712 -53489.4461 306.4876 -88471.1172 -53311.5062 308.1729 -12461.4183 -3.8837 455292.3801 -33.3533 -35.7158 SMD 1227500 -14.6586 -8.96028 -6.49974 0 0 -138.007 PRESSURE: 1227500 -11712.1 -485.827 10.7854 -485.827 -10943.3 -103.116 14.3715 -113.998 -13384.1 GPRESSURE: 1227500 687.47 -158.386 181.297 -260.268 1178.72 -63.8492 -53.1977 142.12 -1185.12 PRESSAVG: 1227500 485.243 -184.122 169.571 -184.122 872.186 -10.5899 171.386 -26.0667 -1352.07 GPRESSAVG: 1227500 480.501 -190.07 181.716 -195.145 870.014 -28.4589 160.202 -13.5429 -1351.45 ENERGY: 1227500 6315.8696 12337.7903 4894.7878 238.8603 -113654.2400 1176.5916 1.2453 0.0000 35290.6596 -53398.4355 309.1948 -88689.0951 -53211.1281 307.6326 -12013.1824 227.0243 453269.5076 1.7879 -0.3113 SMD 1227600 -14.4713 -9.36684 -6.8494 0 0 -16.8846 PRESSURE: 1227600 -11157.1 -261.88 225.312 -261.88 -10890.2 -209.572 221.351 -227.548 -13807.1 GPRESSURE: 1227600 1077.79 50.4695 409.398 -180.555 930.982 4.28809 212.894 -5.75425 -1512.7 PRESSAVG: 1227600 668.36 -120.331 136.474 -120.331 741.69 -76.7499 134.543 -90.1618 -1437.05 GPRESSAVG: 1227600 665.861 -118.86 124.765 -123.328 739.687 -77.1156 135.828 -85.6015 -1433.08 ENERGY: 1227600 6292.2172 12285.2254 4970.3532 268.0542 -113562.6664 1136.3492 1.6329 0.0000 35218.7014 -53390.1330 308.5644 -88608.8344 -53211.1065 308.3871 -11951.4863 165.3580 453345.2183 -8.9991 -9.1757 SMD 1227700 -14.6316 -9.13785 -6.58217 0 0 -110.066 PRESSURE: 1227700 -12216.2 -218.589 -14.4005 -218.589 -12055.4 -232.446 -13.993 -248.571 -13799.4 GPRESSURE: 1227700 22.5928 -330.737 41.1573 -199.207 222.095 -273.721 -80.3128 -231.224 -1610.66 PRESSAVG: 1227700 566.246 -41.8449 88.9115 -41.8449 780.596 -42.0141 85.8505 -57.4896 -1328.03 GPRESSAVG: 1227700 564.457 -35.933 93.1003 -30.5156 788.098 -38.1819 86.0374 -68.8763 -1328.63 ENERGY: 1227700 6399.8156 12241.5857 5019.4605 265.3732 -113265.1004 782.5890 1.0911 0.0000 35071.2028 -53483.9825 307.2721 -88555.1854 -53308.0877 307.7714 -12690.3077 -455.3243 454421.7363 6.2722 7.9751 SMD 1227800 -14.8096 -8.89547 -6.48558 0 0 -143.967 PRESSURE: 1227800 -11643.9 -148.409 135.262 -148.409 -11280.8 -526.08 143.048 -528.672 -13607.1 GPRESSURE: 1227800 362.464 -195.205 -20.7383 -240.152 420.608 -153.444 123.581 -351.14 -1523.13 PRESSAVG: 1227800 548.651 -136.55 -42.8596 -136.55 729.91 -102.228 -38.3879 -111.526 -1246.05 GPRESSAVG: 1227800 557.798 -138.819 -44.546 -143.314 724.556 -109.662 -27.0174 -99.0344 -1247.82 ENERGY: 1227800 6366.8944 12271.5720 4942.9449 249.7727 -113570.9061 1260.9507 1.2201 0.0000 35081.1065 -53396.4448 307.3588 -88477.5513 -53214.4362 307.9980 -12177.2437 -246.6862 454112.5310 10.8358 11.5095 SMD 1227900 -14.8451 -8.80887 -6.64036 0 0 -90.5451 PRESSURE: 1227900 -10857.7 103.603 167.721 103.603 -10854.9 -259.595 174.788 -270.458 -12542.1 GPRESSURE: 1227900 1296.91 33.2533 124.365 -93.3191 1234.32 -179.616 123.888 -67.2279 -236.499 PRESSAVG: 1227900 679.191 -199.042 177.824 -199.042 737.708 -76.1351 187.826 -84.5419 -1377.03 GPRESSAVG: 1227900 679.754 -197.461 182.5 -202.094 746.987 -61.1872 173.77 -90.82 -1378.68 ENERGY: 1227900 6285.3168 12201.0248 4968.0171 244.9809 -113562.3851 1339.5568 1.2084 0.0000 35086.1086 -53436.1717 307.4027 -88522.2803 -53252.1006 307.8114 -11418.2069 764.9106 453534.9395 13.2897 16.0213 SMD 1228000 -14.4582 -8.76087 -6.16318 0 0 -256.664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1228000 -12014.5 -65.027 -248.227 -65.027 -11685 -111.841 -252.878 -113.796 -13693.9 GPRESSURE: 1228000 432.406 -249.587 -259.293 -94.1839 767.903 53.7972 -240.549 -75.7121 -1304.65 PRESSAVG: 1228000 645.082 -141.374 131.767 -141.374 678.308 -151.764 131.686 -158.446 -1339.26 GPRESSAVG: 1228000 645.028 -151.741 131.891 -134.268 685.146 -167.034 133.468 -154.478 -1337.8 TIMING: 1228000 CPU: 28034.2, 0.0228422/step Wall: 28034.2, 0.0228422/step, 30.2786 hours remaining, 176.277344 MB of memory 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 6268.2231 12335.0159 4881.1011 244.9957 -113412.4685 1137.2272 1.8533 0.0000 35155.2601 -53388.7922 308.0085 -88544.0523 -53203.3577 307.9574 -12464.4833 -34.7792 454612.4209 -5.2902 -2.5429 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 -14.6016 -9.09678 -6.08513 0 0 -284.122 PRESSURE: 1228100 -11681.9 -206.918 -136.559 -206.918 -11875.1 -290.135 -134.123 -292.923 -13292.3 GPRESSURE: 1228100 497.286 -144.677 -84.8454 -220.696 506.896 -12.2372 44.3616 -88.4863 -1249.72 PRESSAVG: 1228100 504.241 -38.0591 86.55 -38.0591 786.501 -174.358 85.0899 -175.544 -1259.32 GPRESSAVG: 1228100 501.888 -30.9479 86.1249 -35.0215 776.514 -153.586 91.638 -177.726 -1258.82 ENERGY: 1228100 6367.8526 12178.3053 4990.4452 240.6245 -113319.9527 1082.7611 1.3640 0.0000 35068.5661 -53390.0339 307.2490 -88458.6000 -53207.5069 307.9860 -12283.1140 -81.8469 454876.3559 10.4726 6.5262 SMD 1228200 -15.0399 -8.91306 -6.80154 0 0 -35.5929 PRESSURE: 1228200 -11586.8 -307.14 -72.3811 -307.14 -11997 -583.68 -69.9825 -592.598 -13339.1 GPRESSURE: 1228200 647.523 -260.735 34.8876 -253.383 512.266 -310.349 -14.6175 -407.008 -1279.37 PRESSAVG: 1228200 657.524 -49.9386 150.176 -49.9386 608.364 -164.94 151.413 -169.983 -1256.18 GPRESSAVG: 1228200 655.783 -52.03 140.575 -54.2021 609.74 -171.981 149.994 -159.958 -1262.08 ENERGY: 1228200 6203.3174 12186.6372 5006.5192 246.4612 -113236.8170 963.0374 1.2181 0.0000 35354.0178 -53275.6087 309.7499 -88629.6265 -53090.9905 308.5726 -12307.6325 -39.8610 454764.5259 3.2369 1.1486 LDB: ============= START OF LOAD BALANCING ============== 28047.4 LDB: ============== END OF LOAD BALANCING =============== 28047.4 SMD 1228300 -15.1687 -8.74258 -6.66407 0 0 -83.6996 PRESSURE: 1228300 -11533 124.833 40.0952 124.833 -11716.9 -205.27 51.7019 -225.198 -13668.5 GPRESSURE: 1228300 931.991 17.6064 -13.4912 185.697 822.368 -182.298 -5.79796 -44.118 -1464.36 PRESSAVG: 1228300 704.707 -95.6216 125.934 -95.6216 590.705 -132.53 132.126 -146.572 -1300.99 GPRESSAVG: 1228300 713.71 -102.048 131.104 -98.5297 596.763 -134.715 126.347 -163.566 -1291.73 ENERGY: 1228300 6426.5525 12296.0396 4986.0642 242.3577 -113711.6214 1437.6809 1.4114 0.0000 35034.6635 -53286.8515 306.9519 -88321.5150 -53104.3487 308.1707 -12306.1366 96.6662 454165.4547 -1.8582 6.2465 LDB: ============= START OF LOAD BALANCING ============== 28049.7 LDB: TIME 28049.7 LOAD: AVG 1.56853 MAX 1.63033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28976 LDB: TIME 28049.7 LOAD: AVG 1.56853 MAX 1.63033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28976 LDB: ============== END OF LOAD BALANCING =============== 28049.7 SMD 1228400 -14.9564 -8.55624 -6.57524 0 0 -114.904 PRESSURE: 1228400 -11564.8 -112.526 244.031 -112.526 -11775.9 -312.777 256.711 -333.305 -13356.6 GPRESSURE: 1228400 544.273 -9.40987 138.471 -171.667 525.813 -212.93 7.82877 -105.946 -1274.19 PRESSAVG: 1228400 640.414 -147.989 165.613 -147.989 736.53 -146.211 179.352 -166.14 -1324.43 GPRESSAVG: 1228400 637.442 -133.202 171.14 -148.358 725.177 -160.719 194.395 -163.476 -1333.92 ENERGY: 1228400 6373.1220 12110.4356 4981.5789 258.2716 -113209.1046 1156.5394 1.7036 0.0000 35067.9354 -53259.5181 307.2434 -88327.4536 -53079.5786 308.0809 -12232.4150 -68.0329 455224.0380 17.5040 9.5661 SMD 1228500 -14.6391 -8.50254 -6.7776 0 0 -44.9518 PRESSURE: 1228500 -11394.7 -508.475 313.82 -508.475 -11867.6 -277.515 325.587 -288.7 -13631.3 GPRESSURE: 1228500 437.632 -257.148 17.222 -296.615 259.637 -55.7915 216.184 -207.082 -1701.49 PRESSAVG: 1228500 629.275 -225.197 38.9973 -225.197 749.906 -90.3399 50.6297 -107.863 -1364.74 GPRESSAVG: 1228500 624.024 -232.842 40.9041 -220.273 747.795 -79.1882 43.2715 -104.009 -1366.78 ENERGY: 1228500 6271.2701 12374.5624 4980.7168 248.9977 -113320.0148 1046.9242 1.9217 0.0000 35183.8700 -53211.7518 308.2592 -88395.6218 -53028.2469 307.9713 -12297.8567 -334.7397 455351.3919 4.8139 1.6802 SMD 1228600 -14.7685 -8.59348 -6.76428 0 0 -49.9285 PRESSURE: 1228600 -10587.2 -419.291 520.837 -419.291 -11283.7 73.9382 528.465 69.694 -12988.2 GPRESSURE: 1228600 1328.17 -384.659 329.667 -330.215 1406.94 -125.209 404.971 -138.502 -949.119 PRESSAVG: 1228600 702.068 -211.577 143.53 -211.577 710.737 -150.012 152.477 -158.237 -1412.26 GPRESSAVG: 1228600 704.414 -214.191 138.589 -210.205 717.232 -139.873 150.778 -160.786 -1402.99 ENERGY: 1228600 6301.5156 12142.8455 4919.0127 236.6517 -113670.7517 1510.0793 1.9790 0.0000 35331.8958 -53226.7722 309.5561 -88558.6680 -53038.0344 308.7428 -11619.6850 595.3282 454313.3112 0.1830 6.2178 SMD 1228700 -14.9683 -8.46924 -6.63175 0 0 -96.3167 PRESSURE: 1228700 -11349.2 -318.09 276.634 -318.09 -11209.1 -362.361 283.294 -375.889 -13379.7 GPRESSURE: 1228700 742.743 -327.554 146.631 -232.34 1080.41 -338.812 365.429 -409.819 -1332.86 PRESSAVG: 1228700 636.868 -189.087 141.292 -189.087 723.872 -175.19 150.336 -184.625 -1427.94 GPRESSAVG: 1228700 637.155 -175.475 141.347 -193.136 722.314 -186.344 155.352 -187.71 -1428.59 ENERGY: 1228700 6344.7307 12304.7878 5030.4788 261.4767 -113328.1995 1187.3620 2.9568 0.0000 34868.6583 -53327.7485 305.4975 -88196.4068 -53148.1083 308.1339 -11979.3264 163.4318 456004.1933 -22.3986 -23.0391 SMD 1228800 -15.3072 -8.11168 -6.68536 0 0 -78.0374 PRESSURE: 1228800 -12132.5 -177.474 412.569 -177.474 -12050.8 -405.238 426.969 -415.782 -13336.6 GPRESSURE: 1228800 348.661 -62.9487 331.637 -7.81449 512.511 -420.726 332.196 -415.256 -1331.27 PRESSAVG: 1228800 628.376 -221.166 140.859 -221.166 718.507 -235.896 150.918 -248.93 -1307.48 GPRESSAVG: 1228800 622.918 -227.596 140.207 -208.347 718.622 -227.014 148.894 -242.206 -1307.89 ENERGY: 1228800 6410.1890 12203.3150 4933.8204 236.9361 -113296.1538 1165.1258 2.7630 0.0000 35043.4137 -53300.5908 307.0286 -88344.0045 -53122.0074 308.8261 -12506.6202 -156.6983 455788.1215 13.1329 11.2156 SMD 1228900 -14.831 -8.25416 -7.06829 0 -0 54.6406 PRESSURE: 1228900 -11954.9 -307.095 -199.594 -307.095 -11557.4 -191.08 -193.432 -180.252 -13261.6 GPRESSURE: 1228900 567.14 -232.777 -276.55 -56.7631 1079.52 -86.2489 -96.5775 -62.9765 -1078.18 PRESSAVG: 1228900 554.694 -125.148 5.31414 -125.148 793.704 -76.6248 15.7976 -76.8811 -1293.19 GPRESSAVG: 1228900 559.542 -127.966 0.895061 -130.064 794.721 -81.2611 25.2368 -82.9178 -1292.63 ENERGY: 1228900 6367.7119 12111.5007 5008.3994 269.9338 -113499.5790 1235.1805 3.3031 0.0000 35308.2756 -53195.2741 309.3492 -88503.5497 -53005.9919 308.9356 -12257.9504 189.4923 454584.2245 18.4032 20.5441 SMD 1229000 -14.8801 -8.33994 -7.1546 0 -0 84.2787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1229000 -11365.1 -302.871 71.72 -302.871 -11263.5 -316.253 72.7862 -313.3 -12664 GPRESSURE: 1229000 637.369 -138.677 128.295 -58.7654 761.694 -229.262 52.7452 -181.608 -1085.52 PRESSAVG: 1229000 475.442 -133.14 -99.4003 -133.14 720.048 -74.3493 -92.2331 -68.8836 -1221.96 GPRESSAVG: 1229000 458.287 -133.421 -90.5451 -134.256 717.036 -79.3268 -96.4194 -69.8681 -1215.95 TIMING: 1229000 CPU: 28057, 0.0228454/step Wall: 28057, 0.0228454/step, 30.2765 hours remaining, 176.277344 MB of memory 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 6298.7525 12229.2845 5030.0306 271.3795 -113194.9541 1013.0987 1.8980 0.0000 34974.0330 -53376.4772 306.4207 -88350.5103 -53191.7194 308.8491 -11764.2007 104.5135 455012.5729 -8.8242 -13.5424 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 -14.366 -8.21934 -7.14393 0 -0 80.2233 PRESSURE: 1229100 -11688.4 -579.3 219.709 -579.3 -11838.5 -201.265 214.206 -203.923 -13458.8 GPRESSURE: 1229100 660.584 -290.386 106.933 -192.586 705.191 -275.937 245.35 -322.191 -1063.14 PRESSAVG: 1229100 544.637 -190.234 93.0151 -190.234 625.962 -32.3422 88.0161 -34.2659 -1187.28 GPRESSAVG: 1229100 562.356 -181.828 95.298 -190.296 626.926 -39.0017 85.4444 -21.6234 -1189.7 ENERGY: 1229100 6357.6578 12140.6043 4924.6831 235.5724 -113454.3496 1313.7506 2.2275 0.0000 35036.9177 -53442.9362 306.9717 -88479.8539 -53261.7147 308.3730 -12328.5772 100.8795 454087.2992 -5.5588 -0.1379 SMD 1229200 -14.1469 -8.18305 -6.41121 0 0 -174.667 PRESSURE: 1229200 -11266.3 -34.3633 226.314 -34.3633 -11631.3 -82.388 223.888 -76.3981 -14109.2 GPRESSURE: 1229200 795.839 30.4384 98.3342 167.685 593.472 -59.7095 -35.5639 96.2227 -1777.63 PRESSAVG: 1229200 596.759 -105.441 86.4518 -105.441 738.561 -116.972 81.3947 -113.298 -1270.66 GPRESSAVG: 1229200 595.178 -115.269 84.9511 -113.043 730.888 -112.108 71.1027 -130.063 -1267.58 ENERGY: 1229200 6305.8274 12339.0609 4967.4794 267.6674 -113544.0154 1047.1832 2.1260 0.0000 35128.4720 -53486.1992 307.7738 -88614.6711 -53301.7324 307.5302 -12335.5832 -129.4380 454613.3622 21.5533 19.4949 SMD 1229300 -14.6154 -8.63707 -6.36158 0 0 -192.255 PRESSURE: 1229300 -11570.5 -311.008 85.1672 -311.008 -11094.2 -101.532 88.8224 -94.8923 -13648.4 GPRESSURE: 1229300 711.704 -233.464 134.354 -323.596 945.061 16.3612 231.403 47.7475 -1575.07 PRESSAVG: 1229300 617.872 -101.513 150.056 -101.513 870.763 -16.6463 151.127 -10.916 -1474.34 GPRESSAVG: 1229300 615.837 -83.8654 145.777 -97.1465 873.167 -20.3577 164.484 -3.62674 -1475.37 ENERGY: 1229300 6394.5262 12137.6066 4930.8034 248.8172 -113790.4720 1298.0456 1.9294 0.0000 35220.0865 -53558.6570 308.5765 -88778.7435 -53374.5725 307.2402 -12104.3829 27.2329 454775.2072 4.7655 4.5440 SMD 1229400 -15.1235 -8.32186 -6.76291 0 0 -53.1814 PRESSURE: 1229400 -11585.4 110.798 242.211 110.798 -10573.4 -188.435 249.624 -191.608 -13525 GPRESSURE: 1229400 808.768 46.1124 197.292 213.083 1376.39 80.1202 32.3741 -20.8786 -1369.87 PRESSAVG: 1229400 640.987 -6.01657 91.374 -6.01657 763.967 -16.3412 97.3706 -14.9295 -1411.91 GPRESSAVG: 1229400 649.433 -17.1052 98.7768 -1.48312 772.756 -6.48278 89.5171 -14.8056 -1414.14 ENERGY: 1229400 6333.7281 12226.7614 4909.9402 258.5229 -113818.6559 1467.2244 1.6303 0.0000 35099.0425 -53521.8062 307.5160 -88620.8487 -53337.4636 307.9385 -11894.5862 271.7628 454758.7410 -2.3202 2.6829 SMD 1229500 -14.9843 -8.4248 -7.0096 0 -0 32.168 PRESSURE: 1229500 -11480.3 -219.49 62.477 -219.49 -11049.6 67.795 63.69 55.6473 -13899.3 GPRESSURE: 1229500 911.874 62.9774 -4.8303 -192.459 775.33 -182.165 -132.959 -131.786 -1551.86 PRESSAVG: 1229500 668.881 -81.4637 60.2923 -81.4637 790.834 23.4371 64.6027 17.9137 -1492.15 GPRESSAVG: 1229500 669.563 -90.0864 52.0947 -80.0472 793.279 14.0742 74.2991 14.3474 -1494.8 ENERGY: 1229500 6264.2065 12131.6640 4989.3273 266.1269 -113598.5485 1343.1401 3.2227 0.0000 35038.1720 -53562.6890 306.9827 -88600.8610 -53374.1290 307.3519 -12143.0736 45.1152 455283.5522 -10.8106 -10.6516 SMD 1229600 -15.0094 -8.51431 -6.51797 0 0 -138.968 PRESSURE: 1229600 -11983 -263.381 -111.992 -263.381 -11787.2 321.155 -105.031 305.517 -14363.2 GPRESSURE: 1229600 535.654 -178.184 -103.94 -103.663 279.586 111.205 -1.40792 97.5746 -2020.16 PRESSAVG: 1229600 615.929 -185.141 76.2234 -185.141 734.813 -57.1042 77.6244 -69.984 -1358.2 GPRESSAVG: 1229600 604.873 -177.086 72.841 -180.045 735.305 -56.7026 68.6354 -67.963 -1348.46 ENERGY: 1229600 6311.1735 12252.7594 4999.7685 270.4752 -113398.1578 1127.6659 2.3921 0.0000 34877.9690 -53555.9542 305.5791 -88433.9232 -53371.3638 307.2998 -12711.1581 -401.6418 455281.0200 -2.4870 -2.7606 SMD 1229700 -14.9074 -8.56898 -6.37003 0 0 -190.708 PRESSURE: 1229700 -12209.9 -543.49 -346.118 -543.49 -11865.9 354.086 -337.533 330.014 -13502.1 GPRESSURE: 1229700 324.13 -460.847 -127.81 -264.378 469.787 248.961 104.983 111.322 -1358.37 PRESSAVG: 1229700 645.07 -187.556 34.2008 -187.556 718.407 91.3719 44.9907 69.9092 -1316.7 GPRESSAVG: 1229700 645.487 -191.707 41.2691 -189.798 715.698 97.355 53.9227 80.2012 -1323.44 ENERGY: 1229700 6281.0183 12071.9926 4924.1894 251.6630 -113281.6627 925.7593 2.8588 0.0000 35261.1190 -53563.0623 308.9360 -88824.1813 -53373.2343 307.2322 -12525.9686 -188.1515 455308.7124 15.5929 12.5814 SMD 1229800 -15.1914 -8.97956 -6.72746 0 0 -66.8879 PRESSURE: 1229800 -11735.6 123.365 27.5129 123.365 -11815.3 101.625 30.2016 78.3539 -13542.3 GPRESSURE: 1229800 594.349 -80.0804 59.5647 22.6258 708.491 -117.482 116.87 -29.2304 -1293.03 PRESSAVG: 1229800 619.265 -81.2838 43.7933 -81.2838 651.831 39.5633 49.5828 15.799 -1235.64 GPRESSAVG: 1229800 618.513 -90.1116 42.7801 -89.2481 663.649 45.0922 41.7886 1.58441 -1242.86 ENERGY: 1229800 6287.7256 12229.9763 4990.8583 255.7937 -113509.4099 1182.0095 2.5619 0.0000 35087.5803 -53472.9043 307.4156 -88560.4846 -53288.4194 307.8022 -12364.4127 3.2706 454477.3929 11.8173 13.1011 SMD 1229900 -15.575 -9.04846 -7.02215 0 -0 35.1403 PRESSURE: 1229900 -11106.2 -409.215 214.29 -409.215 -11549.7 202.002 215.931 187.228 -13134.5 GPRESSURE: 1229900 1138 -341.866 166.02 -424.3 1184.53 396.363 298.283 184.27 -926.696 PRESSAVG: 1229900 638.551 -112.665 52.8803 -112.665 707.107 -0.572098 53.7475 -20.1229 -1398.8 GPRESSAVG: 1229900 638.312 -99.4676 60.3294 -110.817 690.516 -5.52121 51.592 -29.341 -1392.86 ENERGY: 1229900 6328.0425 12189.1386 4948.3104 255.4188 -113528.9189 1319.9054 1.9848 0.0000 35017.0811 -53469.0373 306.7979 -88486.1184 -53287.7815 307.9792 -11930.0942 465.2771 454342.2262 -17.7155 -21.3444 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1230000 -14.7805 -9.06127 -7.07466 0 -0 53.0349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1230000 -11921.3 458.313 274.914 458.313 -11882 -135.127 279.628 -162.657 -13550.8 GPRESSURE: 1230000 324.794 241.481 164.746 152.406 414.301 3.40377 92.8261 -55.1003 -1691.94 PRESSAVG: 1230000 551.578 -94.5256 82.1783 -94.5256 740.925 -38.5009 84.9981 -59.7833 -1290.25 GPRESSAVG: 1230000 553.077 -93.4982 71.8856 -98.2662 743.525 -34.1415 81.3383 -45.598 -1291.33 TIMING: 1230000 CPU: 28079.8, 0.0228304/step Wall: 28079.8, 0.0228304/step, 30.2502 hours remaining, 176.277344 MB of memory 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 6323.4234 12343.0116 4929.5271 256.9593 -113459.3287 1165.4884 3.3533 0.0000 35106.0283 -53331.5373 307.5772 -88437.5656 -53141.5354 307.6018 -12451.3675 -317.6158 455604.1730 0.7497 1.7565 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 -14.776 -8.6943 -6.69003 0 0 -80.9311 PRESSURE: 1230100 -11701.4 2.72256 274.787 2.72256 -11709.8 -55.9873 283.548 -87.7148 -13626.5 GPRESSURE: 1230100 281.047 119.797 224.377 -183 707.304 -54.1079 283.451 -28.7033 -1733.83 PRESSAVG: 1230100 694.129 3.86354 136.899 3.86354 684.531 47.7516 142.49 18.2707 -1324.19 GPRESSAVG: 1230100 693.339 6.37766 130.927 5.38298 687.458 40.8418 139.39 22.9203 -1326.71 ENERGY: 1230100 6291.9993 12254.5158 4926.3765 232.8147 -113191.4953 997.0009 3.7419 0.0000 35149.3787 -53335.6675 307.9570 -88485.0462 -53148.2875 309.1972 -12345.8970 -248.4915 455145.5438 18.1554 18.0293 SMD 1230200 -15.1267 -8.79349 -6.24785 0 0 -234.892 PRESSURE: 1230200 -11100.7 -548.715 -219.071 -548.715 -11757.3 0.732983 -213.338 -31.5609 -12922.8 GPRESSURE: 1230200 887.889 -232.492 -163.455 -253.046 794.781 5.80007 -95.6684 -30.2391 -1321.56 PRESSAVG: 1230200 613.892 -73.505 145.288 -73.505 736.415 48.2106 152.249 14.6632 -1284.08 GPRESSAVG: 1230200 618.3 -81.4148 157.179 -69.6589 726.71 57.4287 161.035 12.697 -1277.64 ENERGY: 1230200 6296.3913 12336.6435 4973.4316 254.9871 -113074.8066 955.7069 6.1489 0.0000 34928.4013 -53323.0960 306.0209 -88251.4973 -53137.4133 308.5955 -11926.9382 120.3693 454690.6020 22.0754 22.4559 SMD 1230300 -15.3385 -9.1917 -6.87807 0 0 -16.3021 PRESSURE: 1230300 -10894.2 -54.2958 -69.9907 -54.2958 -11481.3 -209.648 -61.5095 -241.618 -13390.2 GPRESSURE: 1230300 924.027 -16.4152 92.3876 79.6249 602.173 -148.666 96.0598 -211.171 -1150.54 PRESSAVG: 1230300 616.885 -171.592 59.5686 -171.592 678.012 42.3132 66.7441 11.5816 -1300.97 GPRESSAVG: 1230300 618.171 -169.927 63.5286 -178.604 684.826 27.84 61.7993 19.5856 -1298.04 ENERGY: 1230300 6371.1568 12271.8908 4965.5163 255.5300 -113452.8011 1267.4697 5.7204 0.0000 35049.1994 -53266.3178 307.0793 -88315.5173 -53085.5598 308.1402 -11921.8629 125.2198 454490.1531 -2.0235 1.6512 SMD 1230400 -15.3814 -9.5097 -7.18215 0 -0 88.9857 PRESSURE: 1230400 -11786 -97.7043 -50.0314 -97.7043 -11449.6 166.707 -50.9728 134.629 -13501.7 GPRESSURE: 1230400 511.912 -11.4921 -135.952 -65.7448 775.221 112.125 -84.039 103.797 -1223.43 PRESSAVG: 1230400 548.025 -37.9033 41.4449 -37.9033 765.999 -83.242 44.4579 -114.03 -1449.01 GPRESSAVG: 1230400 555.579 -38.0403 32.4859 -39.7817 766.013 -75.8845 41.2565 -112.345 -1453.43 ENERGY: 1230400 6359.8973 12307.4540 4966.6330 241.1692 -113437.5373 1090.7226 3.5849 0.0000 35238.2407 -53229.8356 308.7355 -88468.0763 -53043.4776 309.2170 -12245.8019 21.2347 454403.4759 -44.9949 -43.9461 SMD 1230500 -15.369 -8.85852 -6.76382 0 0 -56.6884 PRESSURE: 1230500 -11484.7 -54.1781 166.706 -54.1781 -11763.1 61.4565 175.141 32.0615 -13748.9 GPRESSURE: 1230500 1091.53 -148.402 192.248 -226.919 885.803 4.03159 248.152 45.5288 -1360.14 PRESSAVG: 1230500 662.879 -26.2346 10.3119 -26.2346 616.099 -11.4187 13.8379 -41.0499 -1238.63 GPRESSAVG: 1230500 661.745 -32.6642 15.4664 -30.5416 614.774 -15.5401 12.4531 -51.9738 -1242.25 ENERGY: 1230500 6419.7644 12217.0049 4937.7772 255.5582 -113685.9359 1432.2457 3.2028 0.0000 35141.1853 -53279.1972 307.8852 -88420.3826 -53097.4522 309.6319 -12332.2208 205.7302 454039.5681 13.4487 11.4241 SMD 1230600 -15.2856 -8.25042 -6.78791 0 0 -48.6664 PRESSURE: 1230600 -11692.1 32.0702 95.2079 32.0702 -11838.2 -39.1339 101.581 -58.9992 -13792.5 GPRESSURE: 1230600 533.364 18.4926 31.8732 178.998 527.65 34.2639 214.746 181.185 -1429.32 PRESSAVG: 1230600 650.231 -3.74223 86.7292 -3.74223 703.337 19.5054 96.2223 -5.64348 -1373.99 GPRESSAVG: 1230600 644.673 -9.5888 81.7369 3.83548 702.099 21.7449 106.039 -2.5784 -1374.52 ENERGY: 1230600 6348.6642 12242.8152 4987.8317 257.6909 -113690.8541 1274.0813 3.2842 0.0000 35280.9132 -53295.5734 309.1094 -88576.4865 -53112.5415 308.5140 -12440.9562 -122.7698 455003.8775 -6.8076 -9.2508 SMD 1230700 -15.0531 -8.359 -6.36081 0 0 -197.387 PRESSURE: 1230700 -11136 -26.0105 221.556 -26.0105 -10989.7 -155.337 233.38 -171.749 -13346.8 GPRESSURE: 1230700 723.289 142.207 7.3845 -4.67819 959.417 -183.679 85.0396 -66.1706 -1162.63 PRESSAVG: 1230700 598.497 -17.3761 62.667 -17.3761 761.087 8.35641 71.0059 -9.97142 -1263.12 GPRESSAVG: 1230700 595.081 -11.3841 64.7522 -14.8976 758.09 5.97309 73.3106 -10.043 -1253.7 ENERGY: 1230700 6294.3825 12270.6044 4972.1440 253.7380 -113477.1470 1313.1957 3.6098 0.0000 35115.6843 -53253.7884 307.6618 -88369.4727 -53070.0465 309.2836 -11824.1718 173.3570 454841.9163 32.1546 33.1575 SMD 1230800 -15.0178 -8.37923 -6.42829 0 0 -174.291 PRESSURE: 1230800 -11395.1 265.274 247.418 265.274 -11781.2 124.26 257.35 104.148 -13363.3 GPRESSURE: 1230800 591.851 117.08 84.4599 33.4679 519.605 292.774 218.418 45.4755 -1204.48 PRESSAVG: 1230800 634.995 44.3128 142.389 44.3128 605.298 -15.0092 152.242 -30.0648 -1276.32 GPRESSAVG: 1230800 637.325 46.5149 139.379 35.3431 605.055 -11.0521 150.279 -36.7737 -1279.62 ENERGY: 1230800 6321.7224 12366.0491 4929.7143 239.3488 -113600.2182 1302.2393 4.5366 0.0000 35225.1349 -53211.4726 308.6207 -88436.6075 -53022.1897 308.8082 -12179.8898 -31.0070 453645.8182 -12.0104 -12.4128 SMD 1230900 -15.2846 -8.46993 -7.04669 0 -0 40.1887 PRESSURE: 1230900 -11449.7 489.442 231.696 489.442 -11835.3 -193.322 226.833 -219.726 -13162.9 GPRESSURE: 1230900 846.967 216.665 92.5646 306.546 653.893 -232.387 188.69 -191.892 -910.379 PRESSAVG: 1230900 650.449 18.1307 31.9394 18.1307 648.657 -55.5929 33.2045 -81.1701 -1342.36 GPRESSAVG: 1230900 652.532 21.5693 35.9292 32.9283 654.026 -60.934 26.0297 -86.4171 -1338.16 ENERGY: 1230900 6316.2293 12278.2768 5055.8252 250.1571 -113559.1088 1235.9323 4.2654 0.0000 35131.4376 -53286.9850 307.7998 -88418.4226 -53105.0603 308.8798 -12149.2977 196.8268 454123.2316 -14.4177 -10.5328 SMD 1231000 -15.1238 -8.89283 -7.20021 0 -0 93.1743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1231000 -11252.5 148.165 373.743 148.165 -11236.6 -92.157 364.379 -121.64 -13155.1 GPRESSURE: 1231000 1117.85 19.6241 341.273 142.211 1140.61 -185.113 161.422 -196.904 -966.299 PRESSAVG: 1231000 582.2 20.9222 46.006 20.9222 628.383 -41.2221 39.1995 -67.7774 -1215.58 GPRESSAVG: 1231000 578.6 27.3489 48.8192 16.0155 624.812 -31.1051 41.6407 -64.1125 -1224.66 TIMING: 1231000 CPU: 28102.7, 0.0228766/step Wall: 28102.7, 0.0228766/step, 30.3051 hours remaining, 176.277344 MB of memory 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 6286.4679 12094.9139 4967.6913 247.5539 -113429.3654 1268.1850 4.5632 0.0000 35241.6875 -53318.3027 308.7657 -88559.9902 -53127.5567 308.4264 -11881.4074 430.7227 454176.3087 -1.6657 -7.0832 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 -15.1368 -8.88401 -6.48442 0 0 -155.833 PRESSURE: 1231100 -11808.1 49.5833 28.6009 49.5833 -11715.8 433.055 26.3127 409.55 -13422.8 GPRESSURE: 1231100 616.262 -18.3343 -10.9679 113.111 407.992 236.445 35.172 187.45 -1279.94 PRESSAVG: 1231100 559.881 57.8753 166.392 57.8753 656.284 9.93199 162.856 -16.8014 -1227.42 GPRESSAVG: 1231100 562.221 50.4906 165.22 45.6139 655.916 -6.44584 157.84 -16.7913 -1229.53 ENERGY: 1231100 6409.3883 12278.0729 5037.6759 246.4973 -113268.9922 1058.7349 2.6868 0.0000 34955.6382 -53280.2979 306.2596 -88235.9360 -53098.7719 307.8680 -12315.5865 -85.2282 454875.7881 -3.7510 -3.7973 SMD 1231200 -14.7445 -8.77462 -6.19078 0 0 -258.19 PRESSURE: 1231200 -12613.3 -149.859 -135.868 -149.859 -11939.3 -205.794 -137.797 -220.962 -13382.2 GPRESSURE: 1231200 58.5516 -29.0428 37.0393 52.0764 231.056 -83.8825 75.0378 -288.469 -1391.73 PRESSAVG: 1231200 448.203 17.4213 106.319 17.4213 641.363 -114.971 104.106 -135.154 -1141.44 GPRESSAVG: 1231200 443.222 22.4342 100.556 22.7963 643.804 -102.41 113.562 -139.436 -1142.65 ENERGY: 1231200 6359.1122 12251.3474 4988.2406 268.9068 -113379.3980 1144.1961 2.4628 0.0000 35124.3294 -53240.8027 307.7375 -88365.1321 -53054.3605 307.9732 -12644.9241 -367.3752 453772.3274 -17.2918 -18.5402 SMD 1231300 -15.0934 -9.16445 -6.65491 0 0 -97.3028 PRESSURE: 1231300 -11358.7 -134.588 -139.713 -134.588 -11143.7 -36.8594 -138.692 -44.8991 -13393 GPRESSURE: 1231300 806.028 -173.821 -112.924 -173.544 995.283 -159.31 139.464 -159.835 -1383.41 PRESSAVG: 1231300 529.486 -15.993 105.415 -15.993 789.959 32.6733 105.705 16.6938 -1153.73 GPRESSAVG: 1231300 537.045 -25.0246 118.507 -17.8164 786.836 25.2137 100.268 28.1738 -1151.08 ENERGY: 1231300 6298.0793 12283.2373 4922.1737 248.9369 -113583.1051 1300.9365 1.4838 0.0000 35360.2646 -53167.9929 309.8046 -88528.2575 -52975.1553 309.7635 -11965.1328 139.2998 453570.3087 55.2372 57.6014 SMD 1231400 -15.2032 -9.13323 -6.37327 0 0 -195.491 PRESSURE: 1231400 -11442.2 -236.616 299.3 -236.616 -11590.5 -65.3679 296.678 -68.6642 -13454.1 GPRESSURE: 1231400 693.41 -45.9336 35.9607 -108.07 665.513 27.985 209.651 68.3881 -1363.72 PRESSAVG: 1231400 504.514 -65.4475 87.2447 -65.4475 719.152 -13.3786 88.5515 -16.4965 -1245.31 GPRESSAVG: 1231400 501.778 -55.038 80.8636 -60.3812 727.496 -11.5768 89.1399 -19.8134 -1238.36 ENERGY: 1231400 6356.8283 12256.3000 4979.9952 238.3773 -113426.0538 1229.0318 0.5672 0.0000 35152.4786 -53212.4754 307.9842 -88364.9540 -53033.1170 308.6266 -12162.2801 -1.6000 453966.4191 -7.2163 -3.0282 SMD 1231500 -15.4202 -9.37727 -6.01905 0 0 -318.89 PRESSURE: 1231500 -11526.3 10.3416 2.27585 10.3416 -11579.9 158.591 4.11814 158.489 -13505 GPRESSURE: 1231500 661.334 -178.212 106.823 -44.7637 733.865 188.327 46.5355 69.6174 -1302.36 PRESSAVG: 1231500 496.426 11.1548 81.739 11.1548 764.14 47.9104 82.6835 45.1319 -1271.93 GPRESSAVG: 1231500 499.681 -0.524893 79.8996 15.2638 765.358 53.5704 78.9716 43.2971 -1272.62 ENERGY: 1231500 6333.6182 12224.1995 5014.4945 256.5259 -113385.0505 1234.8141 1.3794 0.0000 35215.3328 -53104.6860 308.5348 -88320.0188 -52928.9194 308.9116 -12203.7607 30.9473 453912.7015 -3.7871 -2.5273 SMD 1231600 -15.097 -9.65525 -6.2295 0 0 -246.128 PRESSURE: 1231600 -11917.8 -97.0734 -130.592 -97.0734 -11961.3 24.2215 -133.95 16.6377 -13645.5 GPRESSURE: 1231600 643.585 73.1273 40.23 -45.6875 677.331 162.432 -115.488 -48.0682 -1224.95 PRESSAVG: 1231600 602.06 -2.37491 22.9896 -2.37491 720.297 7.86491 24.2633 6.15375 -1285.71 GPRESSAVG: 1231600 600.252 -1.39096 26.1641 -6.51092 722.384 12.7166 31.0587 5.65566 -1284.6 ENERGY: 1231600 6306.3920 12250.3412 4975.2824 233.0579 -113526.7410 1255.8960 1.9832 0.0000 35288.4553 -53215.3330 309.1755 -88503.7883 -53027.9041 308.8044 -12508.1975 31.9902 454522.8472 12.2166 12.6800 SMD 1231700 -14.622 -9.51918 -6.97946 0 -0 14.057 PRESSURE: 1231700 -12362.1 -47.098 -181.952 -47.098 -12008.5 -120.614 -189.45 -128.71 -13546 GPRESSURE: 1231700 485.125 -18.259 -8.38189 -19.9059 129.873 -129.452 211.976 29.2323 -1286.13 PRESSAVG: 1231700 573.991 9.21227 54.1773 9.21227 658.423 38.0161 46.5478 28.9956 -1257.36 GPRESSAVG: 1231700 572.598 11.1776 60.5566 5.75484 649.964 34.732 50.1321 28.8498 -1267.51 ENERGY: 1231700 6408.7898 12180.3143 5016.7290 266.2218 -113395.6752 1256.3205 1.3388 0.0000 35050.0585 -53215.9023 307.0868 -88265.9609 -53034.3502 308.6568 -12638.8773 -223.7097 456211.7003 -8.3157 -14.9815 SMD 1231800 -14.3275 -9.35583 -7.07202 0 -0 45.864 PRESSURE: 1231800 -11656.6 8.18084 42.0184 8.18084 -11534.8 313.678 38.7647 309.988 -13254.4 GPRESSURE: 1231800 635.957 -189.938 288.033 -176.403 814.639 257.893 233.882 202.482 -992.791 PRESSAVG: 1231800 564.194 -26.3804 76.5869 -26.3804 593.72 -18.9429 70.0899 -22.5277 -1248.15 GPRESSAVG: 1231800 557.78 -27.8241 65.8662 -28.1603 594.811 -17.6368 69.1609 -18.4808 -1243.19 ENERGY: 1231800 6452.1974 12204.7900 4968.5786 241.8673 -113694.2292 1434.1103 1.9224 0.0000 35140.5812 -53250.1820 307.8799 -88390.7632 -53073.8277 309.8506 -12148.5833 152.6017 453926.1125 -30.0792 -30.1980 SMD 1231900 -14.2016 -8.88732 -6.65181 0 0 -100.464 PRESSURE: 1231900 -11826.2 210.705 -296.853 210.705 -11647.7 129.89 -293.66 128.063 -13305.7 GPRESSURE: 1231900 463.244 9.17765 -133.884 48.7207 490.637 -0.252636 -31.082 -138.518 -1402.47 PRESSAVG: 1231900 524.924 -5.03748 94.4065 -5.03748 742.374 20.6629 96.9304 17.4627 -1240.6 GPRESSAVG: 1231900 523.724 2.94769 96.5419 -0.495506 741.57 12.0543 93.3351 18.6338 -1243.93 ENERGY: 1231900 6301.6326 12144.9314 5010.1609 251.4919 -113137.0641 1112.5332 1.3314 0.0000 35026.4795 -53288.5033 306.8802 -88314.9828 -53099.3461 308.2920 -12259.8796 -149.5312 455178.2518 8.8983 7.1223 SMD 1232000 -14.844 -8.441 -6.53589 0 0 -141.081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1232000 -11674.9 115.241 225.214 115.241 -11443.7 -73.0786 230.998 -76.2756 -13504.6 GPRESSURE: 1232000 395.38 148.008 151.209 -7.65642 609.093 -76.1731 202.584 -129.494 -1365.77 PRESSAVG: 1232000 571.145 62.161 -8.85786 62.161 694.108 43.2813 -3.56426 40.6426 -1210.56 GPRESSAVG: 1232000 570.524 61.4522 -10.3867 55.538 693.539 44.3519 -7.62746 42.6099 -1203.08 TIMING: 1232000 CPU: 28125.6, 0.022851/step Wall: 28125.6, 0.022851/step, 30.2648 hours remaining, 176.277344 MB of memory 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 6231.0707 12304.2916 4981.1863 226.7503 -113519.7523 1113.6926 2.3751 0.0000 35258.0470 -53402.3387 308.9091 -88660.3856 -53207.4457 307.9943 -12207.7481 -120.4321 454603.3817 18.2313 20.3266 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 -15.0149 -8.60586 -6.50641 0 0 -151.669 PRESSURE: 1232100 -11506.4 157.199 77.0152 157.199 -11307.4 -92.4535 84.9701 -91.713 -13157.9 GPRESSURE: 1232100 673.886 47.6608 -116.901 -182.154 789.671 60.5517 -264.754 -119.056 -1147.25 PRESSAVG: 1232100 496.647 45.7886 -38.0622 45.7886 646.669 41.5804 -32.063 37.6828 -1157.69 GPRESSAVG: 1232100 499.549 45.6996 -37.9146 55.554 646.224 48.2575 -29.0016 36.3329 -1160.59 ENERGY: 1232100 6247.9292 12245.4209 5011.3513 249.7395 -113382.5797 1170.9162 2.0364 0.0000 35120.6886 -53334.4976 307.7056 -88455.1862 -53149.8967 308.4194 -11990.5795 105.4355 455181.7567 -4.7924 -4.9384 SMD 1232200 -14.5116 -9.13849 -6.58912 0 0 -123.283 PRESSURE: 1232200 -12006.2 93.7014 156.925 93.7014 -12470.5 -60.4219 156.079 -61.7005 -13468.8 GPRESSURE: 1232200 266.881 161.127 -52.0254 202.732 312.893 65.2634 173.434 27.1418 -1347.11 PRESSAVG: 1232200 554.28 76.4223 58.1308 76.4223 555.979 116.215 61.2666 116.558 -1179.65 GPRESSAVG: 1232200 560.653 88.231 58.6468 84.7197 558.337 118.126 61.9798 121.434 -1179.25 ENERGY: 1232200 6463.0904 12222.6397 4961.0157 233.6559 -113457.7702 1150.9171 2.6094 0.0000 35092.3322 -53331.5097 307.4572 -88423.8419 -53155.8779 307.8914 -12648.4760 -255.7790 454435.8949 -23.1295 -20.0875 LDB: ============= START OF LOAD BALANCING ============== 28138.8 LDB: ============== END OF LOAD BALANCING =============== 28138.8 SMD 1232300 -15.4481 -9.72998 -6.72287 0 0 -77.166 PRESSURE: 1232300 -11706.2 276.206 37.0213 276.206 -11768.1 -156.874 32.837 -156.873 -13452.2 GPRESSURE: 1232300 405.09 301.748 42.4587 299.46 614.578 -158.54 20.1872 -52.7419 -1388.75 PRESSAVG: 1232300 625.926 113.122 26.9989 113.122 666.279 103.815 26.6607 102.796 -1270.18 GPRESSAVG: 1232300 620.597 105.552 27.134 107.571 662.565 91.2227 19.7166 97.2746 -1271.87 ENERGY: 1232300 6289.3943 12260.7854 4971.8632 229.1901 -113492.7370 1101.2367 1.7032 0.0000 35149.8545 -53488.7095 307.9612 -88638.5641 -53301.6496 308.4034 -12308.8377 -123.0284 454410.4401 7.3406 3.7651 LDB: ============= START OF LOAD BALANCING ============== 28141.1 LDB: TIME 28141.1 LOAD: AVG 1.57537 MAX 1.63353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2969 LDB: TIME 28141.1 LOAD: AVG 1.57537 MAX 1.63353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2969 LDB: ============== END OF LOAD BALANCING =============== 28141.1 SMD 1232400 -15.7772 -10.2184 -6.66675 0 0 -97.0083 PRESSURE: 1232400 -11411.3 -419.153 -226.248 -419.153 -11543.1 82.5446 -227.552 80.712 -12747.6 GPRESSURE: 1232400 902.681 -181.435 -75.5069 -179.457 939.355 19.708 -194.554 -8.806 -583.325 PRESSAVG: 1232400 428.499 46.3728 17.3989 46.3728 603.341 50.0465 15.4298 46.9458 -1079.15 GPRESSAVG: 1232400 429.165 46.9222 18.9804 42.9279 603.928 61.9965 22.6093 46.1575 -1081.33 ENERGY: 1232400 6281.2831 12290.0855 4964.6603 226.9144 -113542.7087 1306.0713 0.9196 0.0000 34911.7403 -53561.0342 305.8750 -88472.7745 -53373.5630 307.4001 -11900.6619 419.5703 454834.5253 -15.7702 -16.0781 SMD 1232500 -16.19 -10.2287 -6.79529 0 0 -52.7032 PRESSURE: 1232500 -12804.9 6.6362 38.9864 6.6362 -12116.3 362.794 45.003 359.64 -13783.5 GPRESSURE: 1232500 -303.991 170.311 -81.5287 97.2006 167.124 273.616 54.4047 253.537 -1448.27 PRESSAVG: 1232500 576.385 40.1063 20.2702 40.1063 641.219 116.829 19.3069 115.288 -1205.76 GPRESSAVG: 1232500 572.782 30.9028 16.3469 41.1088 639.881 110.127 18.4133 122.331 -1205.69 ENERGY: 1232500 6481.9462 12209.6156 4987.5464 247.6187 -113559.0603 1170.8239 1.3477 0.0000 34978.1907 -53481.9711 306.4572 -88460.1618 -53303.8538 307.0605 -12901.5441 -528.3781 455658.8236 3.9484 2.3230 SMD 1232600 -15.8356 -10.0222 -7.02936 0 -0 28.2634 PRESSURE: 1232600 -11409.7 -15.9156 144.062 -15.9156 -10667.5 50.9093 143.613 52.9744 -13440 GPRESSURE: 1232600 733.636 64.2263 10.0629 8.1761 1021.64 146.308 37.8925 -97.4824 -1190.42 PRESSAVG: 1232600 503.546 32.0624 64.2509 32.0624 719.525 84.5961 68.5373 83.9011 -1246.39 GPRESSAVG: 1232600 507.891 39.2474 66.6934 25.9074 712.818 80.1735 70.0928 75.5848 -1247.35 ENERGY: 1232600 6271.7959 12249.1074 5033.7785 247.9176 -113716.3398 1315.2406 2.2812 0.0000 35170.2261 -53425.9926 308.1396 -88596.2187 -53244.6165 308.0336 -11839.0414 188.2849 455404.0711 -7.7741 -8.8795 SMD 1232700 -15.1349 -9.74935 -7.34261 0 -0 136.738 PRESSURE: 1232700 -11716.9 -316.32 232.567 -316.32 -11012.6 -168.209 220.349 -167.699 -12933.5 GPRESSURE: 1232700 646.579 -325.022 177.116 -154.633 1134.48 11.3177 92.788 23.2127 -619.049 PRESSAVG: 1232700 526.99 79.4818 56.7993 79.4818 703.984 54.0027 51.6325 56.8239 -1274.51 GPRESSAVG: 1232700 523.668 69.2024 51.543 86.124 715.396 57.9335 49.4017 64.5559 -1271.41 ENERGY: 1232700 6236.0438 12210.5401 4983.5997 236.5609 -114178.7834 1781.0644 3.0008 0.0000 35232.2269 -53495.7467 308.6829 -88727.9736 -53309.3159 307.8265 -11887.6307 387.3365 453771.2197 -14.5114 -10.7827 SMD 1232800 -14.6572 -9.09171 -7.18498 0 -0 81.6311 PRESSURE: 1232800 -11722.4 -235.692 27.7771 -235.692 -11452.7 105.663 20.9336 106.892 -13293.2 GPRESSURE: 1232800 939.748 -191.136 49.1811 -274.024 925.643 173.902 108.203 61.3055 -1227.08 PRESSAVG: 1232800 464.75 -51.3208 1.88909 -51.3208 645.667 58.4071 -12.098 59.6131 -1232.32 GPRESSAVG: 1232800 473.666 -41.0133 8.23723 -53.0855 639.423 51.7494 -10.7432 48.6275 -1226.67 ENERGY: 1232800 6402.8043 12321.1049 5002.5536 227.4204 -113924.3646 1446.8747 1.4306 0.0000 35048.4110 -53473.7651 307.0724 -88522.1761 -53297.3455 308.5076 -12156.1048 212.7698 454089.8169 -40.6334 -37.8601 SMD 1232900 -14.5366 -8.97947 -6.08494 0 0 -300.864 PRESSURE: 1232900 -11532.4 -116.046 98.5794 -116.046 -11920 0.100327 95.8241 1.4639 -13431 GPRESSURE: 1232900 850.981 -189.299 221.831 -96.3025 331.961 57.7657 157.056 -33.658 -1316.53 PRESSAVG: 1232900 614.001 2.10451 44.5518 2.10451 701.61 -64.2823 42.7728 -62.7971 -1167.71 GPRESSAVG: 1232900 607.615 -7.96117 36.7281 7.83504 710.418 -55.1327 44.8267 -62.4424 -1176.24 ENERGY: 1232900 6346.3285 12337.1547 5022.6730 265.9824 -113448.6183 1134.5728 1.4689 0.0000 34961.5538 -53378.8843 306.3114 -88340.4381 -53208.4999 308.5857 -12294.4618 -44.5306 454863.7891 49.3005 47.2640 SMD 1233000 -15.2179 -9.49461 -6.55106 0 0 -139.283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1233000 -11655.5 -44.8023 117.291 -44.8023 -11761.6 -21.2882 114.228 -21.7854 -14170.4 GPRESSURE: 1233000 489.384 -126.19 67.9144 17.845 645.416 -130.449 233.8 30.4491 -1866.91 PRESSAVG: 1233000 553.286 -2.81874 -31.9861 -2.81874 632.122 -19.7158 -36.1978 -18.5837 -1232.07 GPRESSAVG: 1233000 554.267 -7.80515 -28.967 4.37952 626.915 -20.9419 -38.6539 -11.0169 -1237.25 TIMING: 1233000 CPU: 28148.4, 0.0228041/step Wall: 28148.4, 0.0228041/step, 30.1965 hours remaining, 176.277344 MB of memory 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 6245.6645 12243.3182 4981.8613 253.8986 -113550.8687 1292.7911 1.3019 0.0000 35097.8609 -53434.1722 307.5056 -88532.0331 -53246.4950 308.3478 -12529.1630 -244.0377 454923.5606 -15.5533 -18.6910 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 -15.8775 -9.66318 -7.40274 0 -0 156.237 PRESSURE: 1233100 -12266.4 96.9415 139.328 96.9415 -11873.5 271.36 133.499 270.676 -13803 GPRESSURE: 1233100 230.953 238.618 158.561 396.792 541.829 -42.2157 285.438 192.4 -1518.77 PRESSAVG: 1233100 542.194 0.291746 6.90544 0.291746 687.425 -53.71 2.88401 -54.0733 -1169.67 GPRESSAVG: 1233100 535.94 16.7145 18.1134 -7.74926 685.015 -55.344 -2.27422 -62.7152 -1158.14 ENERGY: 1233100 6383.2202 12241.2207 4996.3306 232.8102 -113277.8575 1100.6163 1.3186 0.0000 35005.9583 -53316.3825 306.7004 -88322.3408 -53128.0346 307.4529 -12647.6623 -248.6642 454808.4597 19.9841 20.9371 SMD 1233200 -15.7528 -10.2264 -7.55804 0 -0 209.84 PRESSURE: 1233200 -12104.6 -218.017 -168.873 -218.017 -11384 -3.47039 -177.372 -15.3427 -13008.5 GPRESSURE: 1233200 441.637 16.0132 -23.8462 -254.93 984.588 51.2287 -170.334 -140.6 -809.488 PRESSAVG: 1233200 441.659 -2.66506 96.0032 -2.66506 631.005 16.4092 87.627 8.77373 -1130.17 GPRESSAVG: 1233200 445.638 -10.2319 95.9721 2.93854 637.738 9.29257 102.925 22.1317 -1141.96 ENERGY: 1233200 6251.2069 12250.9143 5018.9183 248.2673 -113397.6541 1188.7390 1.8718 0.0000 35094.1836 -53343.5529 307.4734 -88437.7365 -53161.8115 308.0041 -12165.6759 205.5787 452982.4069 -19.1676 -19.5279 SMD 1233300 -15.7868 -10.2235 -7.12908 0 -0 60.4749 PRESSURE: 1233300 -11796.4 454.215 -146.122 454.215 -11621.3 -164.57 -155.42 -165.089 -12992.9 GPRESSURE: 1233300 494.912 351.611 -13.2333 351.094 751.463 -163.836 -59.8782 -271.753 -750.21 PRESSAVG: 1233300 475.626 30.7522 73.5975 30.7522 612.454 58.2664 66.0662 54.0228 -999.662 GPRESSAVG: 1233300 473.208 25.7117 74.0013 24.7527 612.02 63.3131 59.1197 53.4848 -996.258 ENERGY: 1233300 6307.2531 12304.4596 5020.2562 244.3281 -113472.7204 1255.3106 2.3371 0.0000 35061.1905 -53277.5852 307.1843 -88338.7758 -53093.9406 308.7148 -12136.8629 165.3885 452766.9752 29.4725 29.6566 SMD 1233400 -15.7771 -9.2438 -6.75948 0 0 -68.2713 PRESSURE: 1233400 -11681.7 -142.682 -76.1773 -142.682 -11733.2 -52.3266 -88.8666 -46.6864 -13186.9 GPRESSURE: 1233400 722.646 -121.279 27.8459 85.0663 777.107 -31.7503 77.1935 133.886 -1158.29 PRESSAVG: 1233400 435.494 -23.1693 76.1821 -23.1693 635.255 -11.9732 65.8093 -9.36616 -1117.39 GPRESSAVG: 1233400 440.824 -22.1374 58.3468 -19.0629 631.741 0.0156634 61.6959 -13.3952 -1113.04 ENERGY: 1233400 6277.2420 12294.1773 5003.9945 240.8295 -113375.8468 958.3725 3.1746 0.0000 35410.5725 -53187.4839 310.2454 -88598.0564 -53002.0935 308.5533 -12200.6114 113.8221 454146.0803 -15.5479 -13.4920 SMD 1233500 -15.2709 -8.62521 -6.49281 0 0 -161.257 PRESSURE: 1233500 -11980.6 65.71 -83.4535 65.71 -12281.5 -262.821 -88.6995 -248.679 -13165.7 GPRESSURE: 1233500 331.403 87.3913 -38.5384 154.196 316.126 -306.769 -22.0882 -112.716 -1269.94 PRESSAVG: 1233500 461.407 85.721 -23.5931 85.721 651.872 -47.8218 -34.3754 -39.362 -1064.52 GPRESSAVG: 1233500 463.846 104.183 -8.06414 79.9956 651.981 -49.4266 -34.1382 -39.4839 -1072.97 ENERGY: 1233500 6327.3103 12268.5682 4995.8174 251.4414 -113356.5725 1020.3908 1.6387 0.0000 35184.3600 -53307.0455 308.2635 -88491.4055 -53112.2487 309.2979 -12475.9383 -207.4696 454656.5428 16.2522 14.2863 SMD 1233600 -14.9612 -8.90907 -6.61588 0 0 -118.851 PRESSURE: 1233600 -11791.3 -109.117 327.251 -109.117 -11767.8 25.3065 327.642 36.4676 -12957 GPRESSURE: 1233600 713.824 -84.8777 467.274 -58.8903 667.756 22.4399 358.209 62.6789 -714.872 PRESSAVG: 1233600 477.062 44.7383 182.072 44.7383 525.538 43.7139 179.346 56.6419 -1038.53 GPRESSAVG: 1233600 475.327 29.6763 179.583 42.197 522.632 34.7003 173.61 58.2139 -1040.41 ENERGY: 1233600 6321.0070 12256.1057 4979.6311 243.2397 -113337.5184 1134.6602 1.8576 0.0000 35125.4994 -53275.5178 307.7478 -88401.0172 -53092.0604 308.3774 -12172.0267 222.2361 454772.3566 -11.9760 -14.1515 SMD 1233700 -15.016 -9.42766 -6.27928 0 0 -236.133 PRESSURE: 1233700 -11812.4 -15.5593 -64.967 -15.5593 -12067.7 13.3089 -59.3379 21.6912 -13120.4 GPRESSURE: 1233700 469.148 40.3869 16.5527 44.9958 214.438 127.048 60.4324 163.004 -1120.77 PRESSAVG: 1233700 500.691 -22.6578 43.1175 -22.6578 695.401 20.3443 45.2704 32.8559 -1204.89 GPRESSAVG: 1233700 504.397 -23.0468 41.3114 -16.9191 688.588 26.1757 48.0123 39.9945 -1196.7 ENERGY: 1233700 6193.8972 12309.6976 4982.8117 256.7214 -113576.5975 1404.4092 1.7999 0.0000 35258.6329 -53168.6275 308.9142 -88427.2604 -52982.2649 309.2930 -12333.4773 -145.7290 455180.0550 -2.9315 -1.2394 SMD 1233800 -14.9018 -8.86058 -6.89547 0 0 -22.4191 PRESSURE: 1233800 -12115.3 -103.052 4.95903 -103.052 -11843.4 75.1985 -4.90395 87.444 -13374.1 GPRESSURE: 1233800 -35.7981 110.673 246.145 -60.9115 351.074 66.5161 14.4677 -58.3372 -1387.34 PRESSAVG: 1233800 474.847 -16.9074 50.8353 -16.9074 743.75 70.842 49.4026 77.5761 -1160.45 GPRESSAVG: 1233800 477.066 -13.2231 44.5558 -8.6777 747.416 70.4283 52.8942 66.8011 -1171.6 ENERGY: 1233800 6277.7297 12234.4177 5014.3157 247.2918 -113583.0033 1338.8367 1.1198 0.0000 35309.3361 -53159.9557 309.3584 -88469.2919 -52972.4638 309.4892 -12444.2730 -357.3549 455904.6424 19.3830 17.6277 SMD 1233900 -15.1935 -8.87815 -7.45988 0 -0 173.307 PRESSURE: 1233900 -11582.9 -80.8452 -56.6846 -80.8452 -11307.9 319.476 -67.619 335.527 -12404 GPRESSURE: 1233900 623.085 65.4024 -46.2063 -192.327 905.775 361.714 18.2692 218.376 -584.528 PRESSAVG: 1233900 507.993 10.3171 147.027 10.3171 624.544 105.521 137.495 119.579 -1112.28 GPRESSAVG: 1233900 494.858 10.7129 154.665 10.1005 630.923 94.2929 147.079 123.119 -1107.41 ENERGY: 1233900 6287.8494 12305.4585 4956.2373 230.6672 -113391.9990 1287.3853 1.5194 0.0000 35206.6716 -53116.2103 308.4590 -88322.8819 -52930.6871 308.9963 -11764.9611 314.7771 455778.8905 6.7511 6.1242 SMD 1234000 -15.5937 -9.67242 -7.30915 0 -0 120.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1234000 -11669.6 -189.003 10.455 -189.003 -11806 -130.212 3.59894 -118.503 -12946.3 GPRESSURE: 1234000 918.98 -207.382 -95.2792 -198.541 296.89 61.894 -42.0793 18.5437 -1358.08 PRESSAVG: 1234000 514.285 -25.0965 81.0052 -25.0965 689.171 39.1523 73.5279 54.7028 -1210.77 GPRESSAVG: 1234000 520.559 -17.127 72.1447 -36.8949 691.902 44.7373 60.4095 47.2339 -1207.07 TIMING: 1234000 CPU: 28171.1, 0.0227203/step Wall: 28171.1, 0.0227203/step, 30.0792 hours remaining, 176.277344 MB of memory 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 6310.3123 12127.9542 5007.1128 232.7534 -113340.7181 1211.4409 2.3372 0.0000 35221.7424 -53227.0650 308.5910 -88448.8074 -53046.4135 308.2718 -12140.6273 -47.4027 456168.7716 -2.4380 1.7984 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 -15.6772 -10.259 -6.94 0 0 -7.99046 PRESSURE: 1234100 -11531.4 -83.7337 127.295 -83.7337 -11723.3 -212.734 120.155 -208.207 -13211 GPRESSURE: 1234100 773.302 -110.236 77.9709 -70.6926 630.575 11.858 -2.25158 -99.967 -1265.21 PRESSAVG: 1234100 530.441 3.71931 38.5112 3.71931 507.996 66.6668 33.0883 72.5258 -1078.7 GPRESSAVG: 1234100 530.864 -11.884 44.943 14.5894 508.081 71.1375 37.1767 83.5406 -1079.64 ENERGY: 1234100 6345.9922 12290.7925 4980.2371 227.7443 -113454.2846 1340.6875 1.5960 0.0000 35114.9358 -53152.2992 307.6552 -88267.2350 -52965.8345 308.3259 -12155.2210 46.2210 455745.0532 -13.4197 -13.5646 SMD 1234200 -15.5409 -9.33309 -7.39409 0 -0 149.413 PRESSURE: 1234200 -11979.6 13.3099 -29.7044 13.3099 -12521.4 197.535 -35.5232 195.304 -13350.2 GPRESSURE: 1234200 269.848 36.9596 34.7835 5.77699 -36.3618 126.534 87.792 -184.78 -1442.25 PRESSAVG: 1234200 591.965 1.31995 37.2723 1.31995 543.345 -23.923 30.1805 -24.4469 -1132.22 GPRESSAVG: 1234200 588.079 -3.03614 30.6887 -11.7377 538.546 -33.9079 40.2157 -30.7816 -1123.95 ENERGY: 1234200 6269.0289 12202.3787 4986.4087 251.0293 -113156.1699 1119.4514 1.3653 0.0000 35158.3142 -53168.1934 308.0353 -88326.5075 -52974.6982 308.6929 -12617.0966 -402.9219 455630.3082 1.0308 0.8920 SMD 1234300 -14.8928 -8.84858 -7.24737 0 -0 98.0949 PRESSURE: 1234300 -11535.6 56.9645 -67.1866 56.9645 -11588.8 306.829 -75.4976 311.832 -13155.3 GPRESSURE: 1234300 596.767 62.41 -1.29032 157.932 818.388 84.3152 69.4423 44.9673 -1149.14 PRESSAVG: 1234300 550.838 -25.555 114.419 -25.555 571.891 2.13723 107.676 1.89757 -1097.47 GPRESSAVG: 1234300 559.939 -10.0417 118.508 -29.4134 568.955 10.5254 102.633 5.57014 -1098.07 ENERGY: 1234300 6261.5216 12330.6729 4941.3428 256.1770 -113446.7726 1302.2455 1.3207 0.0000 35163.3707 -53190.1213 308.0796 -88353.4921 -53000.5247 308.7710 -12093.2191 88.6719 455138.0297 8.4213 10.2758 SMD 1234400 -14.6273 -8.68672 -6.65159 0 0 -109.226 PRESSURE: 1234400 -12226.9 -105.047 -10.199 -105.047 -11667.2 246.886 -13.7297 249.145 -13268.3 GPRESSURE: 1234400 230.086 -159.922 -122.825 -183.966 526.095 152.149 -109.196 210.831 -1285.57 PRESSAVG: 1234400 556.316 26.2826 12.5552 26.2826 538.759 93.2373 6.51586 97.4479 -1095.4 GPRESSAVG: 1234400 545.109 15.6951 13.3686 42.7559 540.961 88.5043 7.93632 105.644 -1107.94 ENERGY: 1234400 6334.9396 12359.8638 4975.6624 254.8442 -113239.8974 1123.9477 0.7477 0.0000 35003.8570 -53186.0350 306.6820 -88189.8920 -53006.2637 309.2177 -12387.4614 -176.4648 455349.8847 -0.1093 -7.2899 SMD 1234500 -14.0683 -8.98314 -6.62777 0 0 -117.846 PRESSURE: 1234500 -11967.9 222.745 368.847 222.745 -11568.3 -301.299 367.493 -297.351 -12905.4 GPRESSURE: 1234500 737.089 125.047 344.072 85.6009 821.166 -260.114 199.8 -223.286 -1027.12 PRESSAVG: 1234500 468.603 -40.1083 156.329 -40.1083 598.545 17.92 151.506 19.815 -1046.71 GPRESSAVG: 1234500 473.304 -41.1208 152.636 -41.4678 612.309 15.3129 149.113 10.6397 -1045.85 ENERGY: 1234500 6353.4243 12250.2425 5008.3651 271.0175 -113680.9698 1500.1849 1.4497 0.0000 35067.5028 -53228.7829 307.2397 -88296.2858 -53047.8742 308.9817 -12147.2117 177.0458 455136.0697 6.8127 13.2535 SMD 1234600 -14.4132 -9.52495 -6.84695 0 0 -42.0525 PRESSURE: 1234600 -11268.2 288.264 202.994 288.264 -11207 -227.191 207.093 -218.072 -12416.6 GPRESSURE: 1234600 1185.57 200.378 197.316 111.999 1136.71 -188.497 185.66 -132.036 -620.12 PRESSAVG: 1234600 483.599 64.2022 106.439 64.2022 442.417 -81.5135 107.591 -75.4165 -1006.91 GPRESSAVG: 1234600 481.956 64.0063 107.705 64.7097 432.484 -76.2559 110.027 -70.1473 -1004.45 ENERGY: 1234600 6323.5626 12323.9708 4957.4637 243.6601 -113667.9040 1444.9469 2.3371 0.0000 35131.6843 -53240.2784 307.8020 -88371.9627 -53059.0166 308.9182 -11630.6124 567.3874 455273.6953 -26.9648 -30.0045 SMD 1234700 -15.6167 -9.81583 -7.13917 0 -0 59.115 PRESSURE: 1234700 -11994 44.9829 104.486 44.9829 -12225.5 150.849 99.4424 156.937 -12998.6 GPRESSURE: 1234700 518.93 67.0583 154.783 79.8753 357.04 144.969 -181.546 153.175 -946.496 PRESSAVG: 1234700 514.427 -61.8425 60.7459 -61.8425 558.664 -3.438 60.9315 4.97655 -1115.7 GPRESSAVG: 1234700 508.182 -57.254 63.6586 -65.9665 564.747 -2.8525 58.5803 -1.09701 -1115.88 ENERGY: 1234700 6351.7302 12265.1098 5001.0345 236.7534 -113463.2169 1259.2201 3.0477 0.0000 35117.2344 -53229.0866 307.6754 -88346.3211 -53043.2820 308.3047 -12406.0323 -23.5088 456218.9514 -14.2016 -14.3173 SMD 1234800 -15.0254 -10.3752 -7.65208 0 -0 236.952 PRESSURE: 1234800 -11860.5 18.8652 -85.8134 18.8652 -12586.6 -273.293 -94.9541 -276.612 -13644.9 GPRESSURE: 1234800 426.279 -53.7522 -63.1601 -51.3022 43.4307 -224.202 -124.311 -206.656 -1599.16 PRESSAVG: 1234800 530.771 30.4258 144.752 30.4258 490.525 24.3226 136.775 26.5043 -1017.25 GPRESSAVG: 1234800 539.106 29.8075 146.055 31.7125 488.004 20.9129 133.235 25.2571 -1015.33 ENERGY: 1234800 6390.1591 12261.5772 5020.5887 269.4352 -113521.9468 1203.5003 2.2687 0.0000 35173.8499 -53200.5677 308.1714 -88374.4176 -53018.1563 308.5035 -12697.3401 -376.4830 456550.8204 1.3479 3.9282 SMD 1234900 -15.1471 -9.86181 -7.28051 0 -0 107.522 PRESSURE: 1234900 -11404.5 70.6253 323.843 70.6253 -11800.8 35.0975 321.035 28.1572 -12938.3 GPRESSURE: 1234900 590.166 -8.65154 136.284 187.873 870.362 -9.12986 195.109 -90.1971 -972.438 PRESSAVG: 1234900 563.373 -23.4649 106.696 -23.4649 611.388 -0.957588 99.4464 -4.81547 -1150.14 GPRESSAVG: 1234900 564.004 -24.6923 106.529 -26.6333 604.388 3.89338 91.994 0.234356 -1155.66 ENERGY: 1234900 6339.9854 12195.7235 4976.6156 244.3285 -113625.7652 1377.1176 2.5817 0.0000 35219.0382 -53270.3748 308.5673 -88489.4130 -53082.4222 307.8891 -12047.8991 162.6968 456624.2114 8.2058 4.2432 SMD 1235000 -15.3996 -9.58588 -7.00378 0 -0 11.0412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1235000 -11999.8 -209.526 402.969 -209.526 -11910.3 -18.4258 399.215 -33.3499 -13405.7 GPRESSURE: 1235000 255.151 -45.4062 412.006 -112.342 679.836 84.1553 290.203 35.8269 -1356.29 PRESSAVG: 1235000 584.966 -16.3046 214.292 -16.3046 592.326 -37.074 211.527 -43.5977 -1203.83 GPRESSAVG: 1235000 580.571 -18.7184 209.811 -25.5881 593.633 -39.2196 215.544 -48.8158 -1196.8 TIMING: 1235000 CPU: 28193.9, 0.0227905/step Wall: 28193.9, 0.0227905/step, 30.1658 hours remaining, 176.277344 MB of memory 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 6373.4559 12304.9279 4972.4325 242.8025 -113561.6247 1233.1300 3.5083 0.0000 35108.4355 -53322.9322 307.5983 -88431.3676 -53137.0479 308.1021 -12438.5880 -140.4356 456757.7920 -8.8467 -7.5323 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 -14.9628 -9.81118 -6.97584 0 -0 0.98578 PRESSURE: 1235100 -11533.7 -57.8382 451.155 -57.8382 -11635.1 -217.479 449.734 -227.325 -12973.3 GPRESSURE: 1235100 548.886 -90.1215 414.215 -147.263 598.114 -153.02 329.349 -109.594 -1191.52 PRESSAVG: 1235100 589.58 -91.604 182.379 -91.604 658.255 -55.974 180.614 -70.2077 -1247.68 GPRESSAVG: 1235100 590.079 -79.2174 186.525 -88.2107 656.134 -49.8138 178.843 -74.1345 -1251.33 ENERGY: 1235100 6357.1699 12241.2637 4987.5683 243.1247 -113564.1230 1291.9505 1.7124 0.0000 35122.4814 -53318.8522 307.7213 -88441.3336 -53131.5503 308.3300 -12047.3965 -14.8406 456166.7923 0.0525 -1.7052 SMD 1235200 -15.1951 -9.49226 -7.44225 0 -0 162.668 PRESSURE: 1235200 -12081.7 245.25 374.344 245.25 -11907.8 -291.506 369.525 -290.657 -13320.2 GPRESSURE: 1235200 162.145 258.611 461.355 86.427 423.229 -319.232 348.743 -228.123 -1496.84 PRESSAVG: 1235200 488.02 38.0024 234.688 38.0024 695.379 -47.3344 230.513 -50.2524 -1204.43 GPRESSAVG: 1235200 485.186 20.8323 233.489 42.3248 696.257 -43.2863 239.885 -47.3416 -1211.03 ENERGY: 1235200 6354.5951 12336.9427 4947.2118 253.3595 -113483.6205 1184.9456 2.3637 0.0000 35147.6406 -53256.5616 307.9418 -88404.2022 -53067.8461 308.0374 -12436.5512 -303.8205 456603.3424 -7.0116 -9.8624 SMD 1235300 -15.476 -9.31264 -7.23032 0 -0 88.6969 PRESSURE: 1235300 -12125.8 -219.744 -75.5137 -219.744 -11536.7 -257.999 -76.1791 -264.698 -13345.3 GPRESSURE: 1235300 610.175 -237.338 -140.822 22.7732 770.432 -258.517 103.628 -116.803 -1034.74 PRESSAVG: 1235300 545.054 -87.6254 162.99 -87.6254 649.406 -60.7985 157.675 -61.5703 -1227.59 GPRESSAVG: 1235300 546.79 -68.4585 159.56 -92.9412 658.071 -68.4885 151.151 -62.7669 -1212.48 ENERGY: 1235300 6415.7074 12257.9936 4929.5304 232.8298 -113566.0021 1240.0473 2.7921 0.0000 35324.3210 -53162.7804 309.4897 -88487.1014 -52975.0337 308.6090 -12335.9517 115.2896 455601.7918 -11.0447 -2.5413 SMD 1235400 -15.5189 -9.81825 -6.63327 0 0 -119.062 PRESSURE: 1235400 -11886 -222.588 18.5038 -222.588 -11404.2 -274.486 22.4214 -284.132 -13278.5 GPRESSURE: 1235400 488.152 -105.368 71.6436 -328.351 618.091 -125.217 44.6066 -219.245 -1038.29 PRESSAVG: 1235400 457.593 -172.352 71.1343 -172.352 734.476 -105.78 76.4319 -115.679 -1094.46 GPRESSAVG: 1235400 459.104 -179.912 81.2742 -160.427 734.317 -111.919 69.4826 -106.765 -1098.25 ENERGY: 1235400 6469.6750 12275.7392 5003.9654 237.0973 -113166.3933 955.4318 4.6231 0.0000 35023.4829 -53196.3786 306.8540 -88219.8614 -53012.8185 308.8714 -12189.5831 22.6517 456748.5685 32.5352 31.7254 SMD 1235500 -15.806 -9.87672 -6.7363 0 0 -83.619 PRESSURE: 1235500 -11505.4 -141.981 90.942 -141.981 -11546.4 -84.6947 98.5161 -97.5864 -13208.4 GPRESSURE: 1235500 853.151 -108.292 54.564 -65.8063 664.724 -48.8799 -79.7583 -50.8729 -935.637 PRESSAVG: 1235500 428.185 -142.844 129.291 -142.844 642.018 -9.61754 133.845 -18.1279 -1053.79 GPRESSAVG: 1235500 428.468 -143.624 124.514 -151.975 636.94 -0.15293 145.587 -27.0996 -1056.12 ENERGY: 1235500 6302.5883 12318.3292 4948.1684 246.4411 -113481.3438 1238.5979 4.0728 0.0000 35235.7118 -53187.4343 308.7134 -88423.1461 -52997.4866 308.8982 -12086.7313 194.0794 456101.8205 5.4702 3.0950 SMD 1235600 -15.7089 -9.86409 -7.3144 0 -0 116.863 PRESSURE: 1235600 -11937.5 -359.88 189.112 -359.88 -11029.4 -244.276 201.33 -255.689 -13025.9 GPRESSURE: 1235600 600.797 -355.117 139.685 -242.418 963.073 -89.7498 70.3478 -2.69879 -1090.43 PRESSAVG: 1235600 431.81 -159.158 155.051 -159.158 761.487 -79.6252 165.341 -91.6383 -1159.2 GPRESSAVG: 1235600 432.56 -168.826 153.991 -158.696 767.29 -84.0856 162.423 -87.5241 -1160.09 ENERGY: 1235600 6306.2267 12342.2728 5017.4941 245.8885 -113253.1517 1160.7311 4.2536 0.0000 34887.9344 -53288.3504 305.6664 -88176.2848 -53105.5589 308.1150 -11997.6076 157.8141 455829.1950 11.3670 13.2544 SMD 1235700 -15.2352 -9.80084 -7.30648 0 -0 113.766 PRESSURE: 1235700 -12268.1 -402.112 0.576142 -402.112 -11440.9 -181.733 3.67219 -181.87 -13209.5 GPRESSURE: 1235700 285.95 -70.5073 175.179 -126.692 614.42 -52.3574 102.84 -158.216 -1463.84 PRESSAVG: 1235700 429.824 -223.922 205.182 -223.922 782.128 -89.8794 212.165 -93.5045 -1193.47 GPRESSAVG: 1235700 425.668 -210.869 203.837 -228.422 779.573 -95.6972 209.184 -91.5699 -1199.8 ENERGY: 1235700 6480.5375 12367.5171 4996.5115 231.3862 -113454.9656 1185.7580 3.1498 0.0000 34889.6011 -53300.5044 305.6810 -88190.1055 -53119.7952 307.7211 -12306.1601 -187.8233 456476.6400 6.1594 1.8122 SMD 1235800 -15.5083 -9.61611 -6.62391 0 0 -123.702 PRESSURE: 1235800 -11916.7 -178.649 458.052 -178.649 -11588.4 21.1063 458.033 19.0418 -12803.7 GPRESSURE: 1235800 626.979 128.784 440.438 42.7398 838.129 -51.6467 304.374 129.429 -813.911 PRESSAVG: 1235800 448.973 -141.747 202.927 -141.747 704.907 11.8052 204.116 12.0987 -1081.65 GPRESSAVG: 1235800 446.592 -141.747 197.698 -137.9 704.643 14.9069 200.734 14.4011 -1079.52 ENERGY: 1235800 6409.3787 12316.3214 4962.0120 235.0480 -113226.0354 1153.9520 2.8373 0.0000 34897.0762 -53249.4099 305.7465 -88146.4860 -53069.6585 307.7741 -12102.9539 217.0656 455674.8533 24.0764 23.9048 SMD 1235900 -15.3873 -9.85809 -6.68732 0 0 -102.023 PRESSURE: 1235900 -12382.2 -132.044 590.308 -132.044 -12081.3 170.174 589.965 166.27 -13915 GPRESSURE: 1235900 -101.426 105.182 271.566 48.1318 248.314 171.381 504.749 18.3782 -1869.67 PRESSAVG: 1235900 411.65 -135.897 208.197 -135.897 780.519 46.5497 208.393 43.6099 -1116.86 GPRESSAVG: 1235900 421.027 -142.037 204.694 -128.358 777.11 50.9058 213.718 37.5525 -1114.26 ENERGY: 1235900 6421.1959 12273.1315 4983.5213 234.5249 -113250.9801 920.4035 2.2124 0.0000 35241.4313 -53174.5592 308.7635 -88415.9906 -52988.6236 309.0649 -12792.8391 -574.2592 456099.4603 25.1029 27.9577 SMD 1236000 -15.3713 -9.8719 -6.981 0 0 -0.347654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1236000 -11746.9 -469.516 360.759 -469.516 -11357.7 101.855 367.38 91.7609 -13071.4 GPRESSURE: 1236000 689.526 -272.826 27.5564 -353.567 1038.55 -25.7814 165.255 -152.258 -1045.35 PRESSAVG: 1236000 401.777 -220.863 175.033 -220.863 759.123 -49.1962 181.68 -55.5148 -1232.84 GPRESSAVG: 1236000 391.186 -216.209 189.383 -223.051 763.619 -60.8829 167.769 -51.2979 -1233.85 TIMING: 1236000 CPU: 28216.7, 0.0228237/step Wall: 28216.7, 0.0228237/step, 30.2033 hours remaining, 176.277344 MB of memory 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 6393.4089 12304.0605 4969.3729 245.5440 -113527.3942 1300.8539 1.2098 0.0000 35173.1744 -53139.7697 308.1655 -88312.9441 -52955.7682 309.1851 -12058.6887 227.5783 454823.1013 -23.9792 -26.3468 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 -15.4814 -9.8662 -7.20458 0 -0 76.9764 PRESSURE: 1236100 -11978.7 -457.55 116.408 -457.55 -11128.9 -322.855 124.449 -334.115 -13100.9 GPRESSURE: 1236100 772.159 -358.217 34.6388 -241.788 934.157 -13.592 86.6124 -58.7287 -942.37 PRESSAVG: 1236100 330.888 -213.801 107.08 -213.801 884.92 -12.0991 114.614 -20.9337 -1209.97 GPRESSAVG: 1236100 339.312 -206.932 101.135 -218.656 876.448 -4.47097 132.682 -18.5156 -1206.75 ENERGY: 1236100 6346.9064 12256.3800 4969.6520 255.4215 -113656.9791 1486.2761 1.5172 0.0000 35152.4659 -53188.3600 307.9840 -88340.8259 -52999.2307 308.4457 -12069.5173 254.6487 455284.9971 1.9472 3.0039 SMD 1236200 -15.136 -9.87717 -7.13709 0 -0 53.1822 PRESSURE: 1236200 -12003.8 -622.522 169.837 -622.522 -11192.3 103.438 177.533 104.145 -13368 GPRESSURE: 1236200 107.759 -581.029 -20.0031 -287.358 731.839 134.425 183.664 262.674 -1318.35 PRESSAVG: 1236200 334.175 -229.246 116.379 -229.246 906.83 -68.2105 123.753 -75.3217 -1298.88 GPRESSAVG: 1236200 338.53 -244.331 111.192 -230.755 905.306 -61.4153 121.129 -81.9696 -1298.58 ENERGY: 1236200 6222.9101 12160.6524 4975.2055 251.0318 -113380.3973 1200.8701 2.6230 0.0000 35439.8963 -53127.2082 310.5023 -88567.1045 -52933.5513 308.4525 -12188.0678 -159.5850 457670.2031 -19.2918 -18.2479 LDB: ============= START OF LOAD BALANCING ============== 28229.9 LDB: ============== END OF LOAD BALANCING =============== 28229.9 SMD 1236300 -15.028 -9.80525 -6.71904 0 0 -92.3934 PRESSURE: 1236300 -11969.2 -639.345 229.939 -639.345 -11142.5 -155.048 236.045 -153.691 -13552.4 GPRESSURE: 1236300 276.103 -397.984 -23.7431 -259.081 687.499 -18.3731 73.35 -19.2774 -1332.09 PRESSAVG: 1236300 517.517 -203.29 176.616 -203.29 808.77 -35.736 184.094 -34.1965 -1211.99 GPRESSAVG: 1236300 505.203 -189.755 179.891 -201.641 815.622 -37.2664 195.031 -34.3454 -1218.85 ENERGY: 1236300 6349.2685 12315.0561 5014.3334 255.8570 -113627.6082 1358.0445 1.2285 0.0000 35335.3620 -52998.4582 309.5865 -88333.8201 -52812.6423 309.0827 -12221.3587 -122.8294 457536.6844 38.0982 33.9901 LDB: ============= START OF LOAD BALANCING ============== 28232.2 LDB: TIME 28232.2 LOAD: AVG 1.56658 MAX 1.60249 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28769 LDB: TIME 28232.2 LOAD: AVG 1.56658 MAX 1.60249 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28769 LDB: ============== END OF LOAD BALANCING =============== 28232.2 SMD 1236400 -15.2342 -9.48164 -6.77631 0 0 -72.847 PRESSURE: 1236400 -11790.8 -179.424 357.149 -179.424 -11252.9 107.767 354.268 110.576 -13288.4 GPRESSURE: 1236400 368.764 -7.02651 140.824 -24.6013 639.093 214.584 159.199 295.712 -1438.41 PRESSAVG: 1236400 398.985 -172.669 70.4717 -172.669 851.792 -27.107 71.0149 -26.3869 -1298.93 GPRESSAVG: 1236400 413.515 -165.279 69.253 -181.269 844.268 -33.6021 61.6349 -29.2784 -1298.74 ENERGY: 1236400 6414.6186 12251.8464 4993.3260 245.1659 -113466.2407 1301.4930 1.0233 0.0000 35194.6739 -53064.0937 308.3538 -88258.7675 -52877.0335 309.0346 -12110.7165 -143.5162 457435.7906 -16.0525 -13.6531 SMD 1236500 -15.0624 -9.37755 -7.15997 0 -0 60.0872 PRESSURE: 1236500 -11530.7 -562.304 130.788 -562.304 -11013.8 -210.361 128.668 -207.121 -13050 GPRESSURE: 1236500 845.469 -204.984 121.706 -248.755 704.136 -69.0752 156.022 -20.8643 -1058.71 PRESSAVG: 1236500 386.15 -262.733 174.143 -262.733 722.041 -18.5527 174.751 -17.8533 -1148.64 GPRESSAVG: 1236500 380.819 -273.801 177.476 -246.593 727.964 -10.5614 172.047 -10.1015 -1148 ENERGY: 1236500 6384.2106 12238.2269 5017.3800 261.6919 -113429.5687 1333.4822 1.6951 0.0000 35039.9611 -53152.9208 306.9983 -88192.8818 -52980.6584 308.8416 -11864.8177 163.6312 456600.3015 -13.4829 -13.0731 SMD 1236600 -15.0578 -9.66729 -6.90706 0 0 -28.1174 PRESSURE: 1236600 -12035.3 -419.689 -34.9126 -419.689 -11658.7 -159.62 -31.9567 -157.236 -13751.4 GPRESSURE: 1236600 575.464 -302.35 26.7466 -343.826 614.603 -59.0621 -39.714 -182.212 -1521.13 PRESSAVG: 1236600 501.489 -172.742 138.256 -172.742 825.427 -18.8039 139.826 -16.6127 -1348.32 GPRESSAVG: 1236600 505.273 -171.444 135.92 -177.177 824.328 -16.5845 134.106 -31.4238 -1350.77 ENERGY: 1236600 6349.1282 12219.0000 4953.7246 247.8524 -113485.5205 1180.6229 1.0802 0.0000 35340.9384 -53193.1737 309.6353 -88534.1121 -53018.2743 309.2823 -12481.8041 -110.3531 457248.4801 -7.1362 -7.0563 SMD 1236700 -15.6002 -9.71369 -6.39213 0 0 -207.35 PRESSURE: 1236700 -12265.4 -391.641 271.757 -391.641 -11410.1 -229.565 269.736 -220.716 -13712 GPRESSURE: 1236700 38.034 -351.715 114.167 -178.449 636.919 -179.067 -34.5685 -204.923 -1484.13 PRESSAVG: 1236700 398.102 -148.288 90.2505 -148.288 844.289 18.8021 91.9175 25.2104 -1228.07 GPRESSAVG: 1236700 390.362 -145.518 87.5414 -153.728 841.577 19.3072 103.773 23.9603 -1223.82 ENERGY: 1236700 6277.6744 12295.0158 5002.8209 260.0171 -113541.8518 1290.1722 1.6421 0.0000 35156.5320 -53257.9772 308.0197 -88414.5092 -53075.1441 308.4550 -12462.4779 -269.7270 457466.5434 4.7721 2.7049 SMD 1236800 -15.5991 -10.0189 -6.60379 0 0 -134.169 PRESSURE: 1236800 -11074.8 -365.893 300.005 -365.893 -10913.1 51.6351 292.029 62.7174 -12528.4 GPRESSURE: 1236800 1006.79 -173.955 352.038 -72.3047 1036.79 -113.236 318.131 -27.9666 -608.271 PRESSAVG: 1236800 429.568 -254.262 193.59 -254.262 784.159 -25.5668 189.134 -15.3187 -1151.41 GPRESSAVG: 1236800 424.792 -260.896 203.984 -252.597 785.723 -33.3621 179.041 2.37675 -1148.83 ENERGY: 1236800 6272.7157 12245.0882 5033.7990 251.2912 -113391.4755 1299.9924 2.4031 0.0000 34988.7284 -53297.4576 306.5495 -88286.1860 -53111.7067 307.7201 -11505.4521 478.4370 458080.3467 20.7715 20.5619 SMD 1236900 -15.9369 -9.78443 -7.12566 0 -0 46.7817 PRESSURE: 1236900 -11804.9 -360.054 327.956 -360.054 -11266.8 -200.7 316.089 -195.661 -13441 GPRESSURE: 1236900 242.888 -334.009 355.962 -63.8163 674.994 -206.123 220.965 -130.624 -1464.73 PRESSAVG: 1236900 439.843 -145.463 189.351 -145.463 717.14 95.027 180.385 103.367 -1283.77 GPRESSAVG: 1236900 437.997 -146.62 184.063 -137.81 726.858 92.5179 182.564 87.1777 -1280.85 ENERGY: 1236900 6327.5506 12185.6629 4946.3280 260.2828 -113409.1394 1271.0080 2.9677 0.0000 35130.5995 -53284.7399 307.7925 -88415.3394 -53099.0994 307.2791 -12170.8825 -182.2814 457492.9846 -42.2618 -38.6637 SMD 1237000 -15.8591 -9.41456 -7.41117 0 -0 145.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1237000 -11636.8 -289.839 553.887 -289.839 -11496.5 -47.1126 548.604 -46.3266 -12930.5 GPRESSURE: 1237000 638.964 -275.146 409.867 -473.463 951.254 44.2415 297.801 55.7825 -985.16 PRESSAVG: 1237000 414.272 -176.512 267.528 -176.512 817.373 -16.0158 258.162 -11.4292 -1310.23 GPRESSAVG: 1237000 422.618 -174.166 255.5 -186.959 818.813 -19.1157 262.673 0.118693 -1313.75 TIMING: 1237000 CPU: 28239.5, 0.0228342/step Wall: 28239.5, 0.0228342/step, 30.2109 hours remaining, 176.277344 MB of memory 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 6330.8778 12175.2954 4962.0764 243.8064 -113377.1760 1268.3091 1.5277 0.0000 35061.2457 -53334.0376 307.1848 -88395.2833 -53151.2550 307.9247 -12021.2615 201.6859 456504.9824 -26.1933 -24.1053 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 -15.424 -8.6864 -7.59783 0 -0 210.115 PRESSURE: 1237100 -11093.9 -245.605 399.553 -245.605 -11054.9 234.638 394.548 237.631 -13171.4 GPRESSURE: 1237100 887.086 -184.2 195.206 -102.318 1339.55 90.1105 213.329 115.127 -983.55 PRESSAVG: 1237100 497.061 -215.366 214.911 -215.366 818.283 35.3299 209.443 34.9843 -1279.29 GPRESSAVG: 1237100 490.587 -219.684 219.71 -208.962 821.677 44.1936 211.993 36.8195 -1278.61 ENERGY: 1237100 6324.9585 12317.7854 4964.4129 255.8190 -113682.1884 1459.0278 1.4019 0.0000 35014.5474 -53344.2355 306.7757 -88358.7829 -53160.6801 308.2447 -11773.4311 414.3623 455568.2295 12.0184 11.2169 SMD 1237200 -14.7927 -8.44492 -7.46383 0 -0 163.215 PRESSURE: 1237200 -11766.7 -40.4655 156.829 -40.4655 -11189.4 213.226 152.235 220.704 -13515.2 GPRESSURE: 1237200 468.9 48.0958 126.411 124.584 922.144 -120.948 203.846 -6.47378 -1306.46 PRESSAVG: 1237200 413.161 -191.077 114.757 -191.077 813.888 125.017 111.3 132.709 -1232.19 GPRESSAVG: 1237200 422.008 -186.84 117.737 -192.07 810.536 119.586 104.314 131.598 -1241.03 ENERGY: 1237200 6364.6907 12260.2762 4962.1203 252.6385 -113448.2038 1332.9886 1.4443 0.0000 34960.4860 -53313.5591 306.3020 -88274.0451 -53130.1354 307.7385 -12157.1033 28.1950 457366.5733 -1.7133 -2.8282 SMD 1237300 -14.5262 -8.79557 -6.94216 0 0 -18.358 PRESSURE: 1237300 -11890.3 -104.87 -136.106 -104.87 -11636.2 -8.21511 -145.226 0.545678 -13416.3 GPRESSURE: 1237300 642.271 -53.004 -74.0081 -77.1907 746.991 -15.4995 -29.4494 23.312 -1261.26 PRESSAVG: 1237300 557.347 -54.8458 125.966 -54.8458 729.551 85.1636 119.706 93.5543 -1268.19 GPRESSAVG: 1237300 565.701 -53.569 121.086 -61.6973 722.735 85.3948 129.13 89.617 -1261.35 ENERGY: 1237300 6284.3399 12377.7032 5008.0956 257.8239 -113692.4880 1412.7247 1.5885 0.0000 35094.7121 -53255.5002 307.4780 -88350.2122 -53069.9831 307.2232 -12314.2577 42.6685 457188.1961 6.2374 9.0276 SMD 1237400 -14.1853 -8.75441 -6.84538 0 0 -52.3238 PRESSURE: 1237400 -11948 -604.685 421.55 -604.685 -11542.4 190.759 408.764 201.192 -13252.5 GPRESSURE: 1237400 454.076 -399.955 275.511 -184.789 659.565 87.5073 287.554 196.103 -1209.49 PRESSAVG: 1237400 489.241 -167.163 39.8287 -167.163 781.783 69.0889 28.3703 77.7932 -1197.72 GPRESSAVG: 1237400 478.921 -170.658 40.9881 -156.301 776.749 74.3004 13.8959 82.4248 -1197.87 ENERGY: 1237400 6410.6251 12172.9772 4950.3001 236.8928 -113396.5259 1218.8872 2.2295 0.0000 35137.7788 -53266.8353 307.8554 -88404.6140 -53089.1832 307.5538 -12247.6127 -31.9481 456968.9489 24.4357 19.2651 SMD 1237500 -14.1694 -8.60701 -6.66235 0 0 -116.257 PRESSURE: 1237500 -12111.2 -138.529 302.654 -138.529 -11052.8 287.834 294.493 285.668 -13033.9 GPRESSURE: 1237500 332.775 75.0405 187.851 -24.9132 910.661 201.174 -17.9511 108.182 -1185.62 PRESSAVG: 1237500 428.8 -191.061 75.4671 -191.061 826.82 87.6924 65.8501 90.2271 -1248.09 GPRESSAVG: 1237500 424.616 -195.67 75.7224 -191.073 833.618 82.9598 80.5381 84.3473 -1249.16 ENERGY: 1237500 6292.1105 12220.2776 4956.1775 246.7462 -113405.8930 1294.9833 2.0139 0.0000 35129.0521 -53264.5319 307.7789 -88393.5840 -53075.8018 308.4239 -12065.9459 19.2715 456959.8841 2.5096 3.0242 SMD 1237600 -14.7609 -8.39243 -6.88614 0 0 -38.8588 PRESSURE: 1237600 -11441.9 -58.7922 325.287 -58.7922 -11026.8 76.0106 316.043 67.8499 -12890.1 GPRESSURE: 1237600 939.156 -21.6959 336.926 -118.383 1041.72 97.7949 193.579 6.13921 -640.877 PRESSAVG: 1237600 437.899 -56.7471 74.0505 -56.7471 816.916 23.0871 67.3045 15.0839 -1309.49 GPRESSAVG: 1237600 439.086 -52.4355 80.8735 -63.2874 813.486 24.1378 59.5211 10.3569 -1298.3 ENERGY: 1237600 6356.8876 12177.3443 4952.6867 257.0046 -113547.4713 1442.4830 1.7892 0.0000 35126.0806 -53233.1952 307.7529 -88359.2759 -53044.7241 308.2377 -11786.2762 446.6655 456859.0299 -18.2263 -15.2439 SMD 1237700 -14.9703 -8.89329 -7.27232 0 -0 94.9513 PRESSURE: 1237700 -12419.3 -280.862 -8.90024 -280.862 -11792.4 -55.6432 -22.844 -64.5741 -13750.9 GPRESSURE: 1237700 -100.439 -367.512 -42.0916 -74.9629 366.586 -67.3704 -37.3591 -82.2201 -1490.56 PRESSAVG: 1237700 521.426 -102.278 77.1934 -102.278 656.486 37.9318 66.2143 31.5088 -1177.03 GPRESSAVG: 1237700 514.613 -110.527 76.5187 -92.6282 662.555 30.9556 64.4576 42.0003 -1186.89 ENERGY: 1237700 6327.7667 12246.3053 4953.5168 248.0891 -113477.0855 1256.1236 1.6640 0.0000 35261.2750 -53182.3450 308.9374 -88443.6200 -52998.2562 309.1387 -12654.2222 -408.1373 456980.2423 0.2951 -3.2412 SMD 1237800 -15.8158 -9.52143 -7.5313 0 -0 184.571 PRESSURE: 1237800 -11635.7 -114.002 275.031 -114.002 -11756.3 72.8358 265.611 68.0229 -13203.5 GPRESSURE: 1237800 593.001 6.37438 85.8179 47.3538 482.555 -20.2715 184.053 89.4318 -1064.21 PRESSAVG: 1237800 439.686 -3.86186 174.03 -3.86186 736.767 -26.9563 160.844 -32.3745 -1189.57 GPRESSAVG: 1237800 442.693 7.25081 174.286 -19.0834 737.131 -23.2063 159.828 -37.5326 -1190.01 ENERGY: 1237800 6368.4448 12181.3069 5016.5822 239.7180 -113639.7124 1350.9374 1.2365 0.0000 35260.7762 -53220.7106 308.9330 -88481.4867 -53045.0848 308.9148 -12198.5081 3.7808 457007.5091 -4.3716 -3.3957 SMD 1237900 -15.6344 -9.41304 -8.31013 0 -0 454.785 PRESSURE: 1237900 -11957.2 -335.917 473.919 -335.917 -12261.9 -145.179 465.066 -148.83 -13499 GPRESSURE: 1237900 140.849 -104.923 260.065 -85.4653 277.632 -18.2105 138.938 35.4937 -1315.72 PRESSAVG: 1237900 547.608 -120.128 155.801 -120.128 712.849 -42.1952 148.098 -46.9554 -1235.23 GPRESSAVG: 1237900 546.418 -125.538 158.784 -113.546 723.094 -40.0059 142.54 -40.3941 -1234.71 ENERGY: 1237900 6354.3348 12210.1798 4939.4133 253.2726 -113701.4449 1387.2370 1.4038 0.0000 35243.0677 -53312.5358 308.7778 -88555.6036 -53122.6772 308.3253 -12572.7084 -299.0808 456923.8776 8.4106 11.6024 SMD 1238000 -15.5217 -8.77876 -7.79261 0 -0 274.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1238000 -11825.3 -94.0969 -93.6855 -94.0969 -11887.6 -136.316 -103.55 -145.693 -13814.6 GPRESSURE: 1238000 295.977 51.6997 -78.1364 -141.563 553.137 -211.416 -24.4995 -132.965 -1611.14 PRESSAVG: 1238000 459.757 -170.723 208.527 -170.723 825.32 -71.0344 198.241 -80.1733 -1339.36 GPRESSAVG: 1238000 461.102 -169.77 199.675 -167.914 809.803 -67.4926 203.242 -75.8706 -1329.53 TIMING: 1238000 CPU: 28262.3, 0.0227443/step Wall: 28262.3, 0.0227443/step, 30.0856 hours remaining, 176.277344 MB of memory 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 6401.4252 12229.9847 4947.7435 239.0711 -113430.6683 1196.6243 2.2623 0.0000 35085.7236 -53327.8335 307.3993 -88413.5571 -53144.7430 308.7006 -12509.1778 -254.0082 456701.0857 -18.0946 -19.5425 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 -14.8157 -9.17006 -7.0377 0 -0 12.055 PRESSURE: 1238100 -12350.5 -337.317 -124.811 -337.317 -11445.6 88.4463 -126.226 74.4431 -13671.6 GPRESSURE: 1238100 81.6419 -160.428 170.879 -296.485 882.844 210.269 141.229 179.945 -1349.39 PRESSAVG: 1238100 458.259 -95.9296 144.74 -95.9296 749.083 -48.6388 137.945 -59.9303 -1215.22 GPRESSAVG: 1238100 462.865 -87.1206 146.935 -107.766 750.88 -60.3999 156.725 -65.817 -1215.34 ENERGY: 1238100 6335.0137 12243.0877 4943.6365 265.5742 -113528.0703 1262.3691 1.5662 0.0000 35171.6640 -53305.1589 308.1522 -88476.8229 -53123.3524 308.6300 -12489.2211 -128.3017 456630.6730 -2.6256 -0.5330 SMD 1238200 -14.7095 -9.36736 -6.10263 0 0 -313.131 PRESSURE: 1238200 -12026.4 70.4574 -176.384 70.4574 -11746.9 81.3676 -173.763 75.0144 -13570.3 GPRESSURE: 1238200 -75.1009 274.845 -18.4643 -24.8163 362.948 289.9 -11.6339 187.157 -1529.02 PRESSAVG: 1238200 448.966 -92.5368 198.94 -92.5368 670.171 0.0476624 197.69 -9.13041 -1121 GPRESSAVG: 1238200 449.369 -90.7169 195.003 -87.868 662.382 7.70235 177.744 -9.59049 -1129.7 ENERGY: 1238200 6386.6657 12289.5079 4954.4088 246.6051 -113131.0431 938.8077 2.7362 0.0000 34924.1876 -53388.1241 305.9840 -88312.3117 -53202.2374 307.8055 -12447.8601 -413.7230 456339.0732 -0.6219 -5.9829 SMD 1238300 -15.192 -9.08534 -6.15454 0 0 -295.444 PRESSURE: 1238300 -11484.7 -249.891 116.397 -249.891 -11509 -139.32 113.699 -135.11 -12653.1 GPRESSURE: 1238300 809.167 -94.4701 277.702 -208.105 823.194 -117.004 276.23 -69.5866 -610.156 PRESSAVG: 1238300 517.119 -126.403 77.6407 -126.403 680.338 1.68719 77.4244 -0.90482 -1196.13 GPRESSAVG: 1238300 516.999 -148.734 76.7419 -118.573 678.838 9.26044 70.7493 2.25234 -1197.07 ENERGY: 1238300 6390.4801 12411.7625 4985.2786 247.6319 -113784.2663 1383.1354 2.4782 0.0000 35053.5352 -53309.9644 307.1173 -88363.4996 -53128.7410 307.5477 -11882.2462 340.7349 455384.7714 0.4426 -0.4100 SMD 1238400 -15.0198 -9.49156 -6.42799 0 0 -200.799 PRESSURE: 1238400 -12218 -23.0322 29.8719 -23.0322 -11703.1 348.86 30.6907 366.022 -13066.6 GPRESSURE: 1238400 451.178 -13.0692 137.461 23.9894 379.775 333.494 200.191 420.101 -1166.08 PRESSAVG: 1238400 483.043 -93.1226 161.226 -93.1226 637.306 61.5412 158.845 76.0869 -1081.48 GPRESSAVG: 1238400 481.702 -89.7366 160.508 -96.3548 652.065 56.3921 171.22 72.0262 -1081.51 ENERGY: 1238400 6327.1918 12233.5483 5019.3244 244.6692 -113496.1437 1214.1198 2.8576 0.0000 35171.1917 -53283.2409 308.1481 -88454.4326 -53097.1717 308.3234 -12329.2317 -111.7100 456553.9663 12.9561 17.4174 SMD 1238500 -15.4728 -9.99951 -7.03617 0 -0 10.1336 PRESSURE: 1238500 -12060.3 -360.515 345.877 -360.515 -11346 326.533 344.515 345.677 -12812.5 GPRESSURE: 1238500 428.701 -256.189 93.3704 -224.773 587.291 287.802 73.4268 392.128 -872.917 PRESSAVG: 1238500 514.428 -172.234 79.9821 -172.234 745.417 91.1031 79.4761 107.777 -1293.56 GPRESSAVG: 1238500 513.183 -155.966 87.5799 -163.311 728.187 93.8887 73.6191 99.1231 -1293.23 ENERGY: 1238500 6308.2946 12248.1868 4996.9423 259.2994 -113312.6762 1168.5031 2.8854 0.0000 35133.5131 -53195.0515 307.8180 -88328.5646 -53008.6932 308.5505 -12072.9439 47.6919 456544.5440 -11.2386 -17.2851 SMD 1238600 -15.9519 -10.4352 -7.25632 0 -0 86.2663 PRESSURE: 1238600 -11856.5 316.579 69.5826 316.579 -10963.1 297.739 64.1761 304.186 -13298.8 GPRESSURE: 1238600 552.82 194.659 -28.3676 195.687 1096.89 214.519 -52.3374 229.505 -1059.55 PRESSAVG: 1238600 653.155 -97.9055 154.989 -97.9055 735.505 174.672 150.3 187.01 -1311.66 GPRESSAVG: 1238600 650.968 -109.472 154.449 -103.887 740.029 165.982 161.522 186.925 -1307.49 ENERGY: 1238600 6245.8655 12350.9851 4969.7533 241.8318 -113617.5426 1389.6512 2.0458 0.0000 35177.8016 -53239.6083 308.2060 -88417.4099 -53049.9567 308.2136 -12039.4477 196.7206 455981.8257 25.6682 27.8364 SMD 1238700 -15.4049 -9.86597 -7.0151 0 -0 2.12007 PRESSURE: 1238700 -12031.9 2.13404 41.819 2.13404 -11690 191.455 34.2093 200.319 -13893.3 GPRESSURE: 1238700 471.15 -89.4722 -10.6557 -27.8159 418.281 192.668 -110.261 232.181 -1781.8 PRESSAVG: 1238700 656.738 -128.433 148.79 -128.433 686.525 40.4024 142.423 49.5462 -1327.43 GPRESSAVG: 1238700 661.82 -125.051 153.226 -140.085 691.39 54.5508 128.033 48.6611 -1334.07 ENERGY: 1238700 6413.2369 12222.5767 4955.9407 235.4718 -113497.4899 1310.1262 2.2811 0.0000 35194.1082 -53163.7483 308.3489 -88357.8565 -52980.9052 309.0805 -12538.4084 -297.4551 455626.1166 5.2778 6.3818 SMD 1238800 -14.6277 -9.34988 -6.44407 0 0 -196.601 PRESSURE: 1238800 -11279.8 174.491 -178.623 174.491 -11319.8 -103.326 -179.976 -90.2804 -12977.1 GPRESSURE: 1238800 969.927 -70.9454 -260.41 126.405 1087.91 -200.961 196.411 -104.4 -1054.89 PRESSAVG: 1238800 628.331 -92.9288 28.8442 -92.9288 638.714 113.016 25.0349 123.717 -1253.13 GPRESSAVG: 1238800 614.238 -96.9749 38.0886 -84.0167 644.411 108.583 30.2664 128.722 -1246.53 ENERGY: 1238800 6306.8176 12126.0117 4948.5982 221.3538 -113612.0980 1430.7626 3.1851 0.0000 35419.7595 -53155.6095 310.3259 -88575.3690 -52972.6922 308.8941 -11858.8953 334.3139 455607.8199 4.6374 4.0387 SMD 1238900 -14.9819 -9.00055 -6.31506 0 0 -241.767 PRESSURE: 1238900 -12123.7 -108.718 416.543 -108.718 -11551.7 286.915 415.302 299.944 -13727.5 GPRESSURE: 1238900 354.437 -18.2764 265.058 -225.104 492.793 251.749 398.375 243.37 -1626.32 PRESSAVG: 1238900 528.777 -148.954 92.6476 -148.954 743.747 48.6733 94.4171 60.9009 -1294.36 GPRESSAVG: 1238900 539.117 -136.25 83.3269 -140.318 735.668 47.7675 94.8211 69.6897 -1295.71 ENERGY: 1238900 6465.5838 12329.2907 4981.2117 243.0346 -113448.6335 1239.8531 3.1249 0.0000 35048.0806 -53138.4541 307.0695 -88186.5347 -52956.7192 309.0642 -12467.6485 -259.6964 456347.3298 -7.2774 -6.9742 SMD 1239000 -14.9842 -9.45638 -7.01168 0 0 -0.111138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1239000 -11218.4 -324.516 -125.52 -324.516 -11065 -396.127 -128.39 -388.515 -12692.8 GPRESSURE: 1239000 981.591 -253.772 -132.719 -143.474 1194.17 -4.70521 -155.444 -291.984 -825.412 PRESSAVG: 1239000 542.701 -87.8964 112.256 -87.8964 725.852 73.854 109.248 85.5238 -1290.75 GPRESSAVG: 1239000 544.654 -93.8608 113.9 -96.3187 729.238 73.6499 111.99 82.2865 -1290.91 TIMING: 1239000 CPU: 28285.1, 0.0227881/step Wall: 28285.1, 0.0227881/step, 30.1373 hours remaining, 176.277344 MB of memory 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 6247.2507 12187.2894 5002.5123 253.5833 -113591.7723 1451.2645 1.8089 0.0000 35310.7487 -53137.3146 309.3708 -88448.0633 -52945.6762 309.7012 -11658.7127 450.1158 456306.9270 -7.3991 -5.6743 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 -14.9738 -10.1205 -7.29897 0 -0 99.3428 PRESSURE: 1239100 -11531.6 156.006 196.06 156.006 -11212.1 58.485 191.858 60.0816 -13152 GPRESSURE: 1239100 598.184 172.988 181.955 189.399 698.117 19.0424 153.093 240.875 -1179.69 PRESSAVG: 1239100 378.556 -85.7196 58.1495 -85.7196 713.133 5.93195 53.0141 7.54711 -1108.92 GPRESSAVG: 1239100 376.181 -87.6736 51.8518 -86.5896 713.514 3.60347 51.37 0.150429 -1109.71 ENERGY: 1239100 6415.0687 12209.5329 5008.7336 267.8218 -113716.0449 1371.7532 1.5527 0.0000 35184.2810 -53257.3010 308.2628 -88441.5820 -53071.3537 308.5892 -11965.2341 38.8710 455759.3553 -5.7445 -6.6723 SMD 1239200 -15.6245 -9.88104 -7.37686 0 -0 126.057 PRESSURE: 1239200 -11910.1 -109.87 43.2357 -109.87 -10956.6 59.7314 46.3657 58.2949 -14035 GPRESSURE: 1239200 584.165 182.022 32.9456 34.6114 958.325 36.5473 -104.261 146.217 -1735.13 PRESSAVG: 1239200 499.724 -61.4323 116.422 -61.4323 802.207 30.7281 116.036 30.5712 -1305.12 GPRESSAVG: 1239200 498.969 -57.2953 120.592 -63.5166 806.893 33.1086 120.615 32.0328 -1301.77 ENERGY: 1239200 6385.7710 12265.2785 4979.6199 259.3723 -113626.1257 1347.4855 0.8871 0.0000 35144.8971 -53242.8143 307.9177 -88387.7114 -53052.6300 308.2367 -12300.5307 -64.2137 456985.2403 -1.0630 1.3649 SMD 1239300 -15.6829 -9.72441 -7.12932 0 -0 39.7139 PRESSURE: 1239300 -11776.3 -214.145 174.566 -214.145 -11509.3 275.705 175.535 281.051 -14049.5 GPRESSURE: 1239300 541.713 -92.4637 124.311 -101.22 609.001 307.864 -48.1862 217.988 -1644.28 PRESSAVG: 1239300 508.614 -37.3789 91.3179 -37.3789 832.979 62.7845 93.4529 65.3663 -1358.69 GPRESSAVG: 1239300 515.617 -48.4457 86.9608 -44.12 825.18 58.0827 91.866 77.7706 -1364.19 ENERGY: 1239300 6408.9854 12314.5252 4977.0186 234.8151 -113716.7915 1458.1462 0.4916 0.0000 35164.9742 -53157.8351 308.0936 -88322.8093 -52978.6673 308.9897 -12445.0192 -164.5214 456122.6787 -5.6999 -7.7980 SMD 1239400 -15.6181 -9.47548 -6.5829 0 0 -150.456 PRESSURE: 1239400 -11314.5 -279.786 -21.8173 -279.786 -11513 493.446 -22.4627 496.184 -13606.6 GPRESSURE: 1239400 828.505 -162.44 52.4851 -150.084 846.06 208.991 -95.184 259.218 -1389.91 PRESSAVG: 1239400 602.358 -132.404 104.129 -132.404 663.378 91.8633 105.072 94.8173 -1300.55 GPRESSAVG: 1239400 590.107 -129.199 102.899 -121.933 667.953 98.9996 101.464 82.2449 -1297.02 ENERGY: 1239400 6348.9266 12384.3705 4967.4302 259.6278 -113540.6466 1116.2893 0.4825 0.0000 35192.5555 -53270.9640 308.3353 -88463.5195 -53083.2381 309.1183 -12144.7226 94.8859 456089.8064 -11.6040 -12.9880 SMD 1239500 -15.4945 -9.38757 -6.65372 0 0 -126.2 PRESSURE: 1239500 -11279 206.092 24.3689 206.092 -11131.2 -160.572 25.5514 -163.451 -13370.8 GPRESSURE: 1239500 943.804 99.9437 220.706 27.3818 959.22 -282.815 220.529 -226.636 -1192.82 PRESSAVG: 1239500 545.256 -67.3454 -3.59449 -67.3454 652.372 95.4552 -3.56625 97.7379 -1176.6 GPRESSAVG: 1239500 547.41 -60.5362 -3.08067 -76.4164 652.798 84.3474 -1.84797 101.056 -1178.29 ENERGY: 1239500 6344.5485 12243.9679 4975.4175 262.3031 -113593.6317 1381.0665 0.8570 0.0000 35176.7104 -53208.7607 308.1965 -88385.4712 -53020.8833 308.3175 -11927.0295 236.7358 456130.5297 7.0100 7.3060 SMD 1239600 -15.3215 -9.61277 -7.03489 0 -0 5.86907 PRESSURE: 1239600 -11984.6 -351.151 231.83 -351.151 -11558.6 -155.184 239.561 -153.306 -13554.6 GPRESSURE: 1239600 184.014 -101.398 134.121 -271.623 425.772 -241.797 316.472 -62.8279 -1580.68 PRESSAVG: 1239600 606.594 10.038 14.053 10.038 672.364 63.1105 19.8164 60.2532 -1192.65 GPRESSAVG: 1239600 604.893 14.8455 20.2187 5.13685 672.429 66.5761 6.38379 61.7053 -1190.63 ENERGY: 1239600 6362.0895 12191.8125 4942.9773 254.7146 -113293.3808 963.5364 1.8375 0.0000 35302.6865 -53273.7267 309.3002 -88576.4132 -53080.1121 308.7587 -12365.9538 -323.6309 455976.3872 28.7684 28.8973 SMD 1239700 -15.5864 -9.6483 -7.30557 0 -0 99.5522 PRESSURE: 1239700 -11247.9 -2.6136 -308.108 -2.6136 -11913.6 70.6039 -292.367 79.0154 -12723 GPRESSURE: 1239700 740.411 77.4715 -254.694 47.4894 487.382 -64.7469 -111.987 96.2106 -787.679 PRESSAVG: 1239700 531.259 -117.375 -57.5167 -117.375 675.444 30.5071 -46.8428 35.9309 -1204.9 GPRESSAVG: 1239700 535.799 -126.14 -60.4645 -103.258 678.956 36.5661 -40.3533 34.766 -1208.62 ENERGY: 1239700 6399.7828 12276.4433 4986.9386 227.2457 -113533.9293 1222.0302 2.4324 0.0000 35161.6950 -53257.3613 308.0649 -88419.0563 -53075.3536 308.7667 -11961.4683 146.7046 455803.7884 0.6005 2.0453 SMD 1239800 -15.3481 -9.01881 -6.74827 0 0 -94.3977 PRESSURE: 1239800 -11770.1 58.7041 9.37016 58.7041 -11816.7 134.116 24.4235 151.307 -13944.7 GPRESSURE: 1239800 262.717 30.6799 -55.2843 -63.4545 244.274 2.48228 75.809 -44.8859 -1880.61 PRESSAVG: 1239800 583.784 -20.4994 0.661145 -20.4994 710.139 102.098 17.2147 114.35 -1292.76 GPRESSAVG: 1239800 587.777 -20.4025 -0.518539 -27.0511 703.21 91.5026 25.4906 111.892 -1290.32 ENERGY: 1239800 6370.6629 12360.0474 4931.3556 262.0507 -113347.1677 1125.2839 2.9170 0.0000 35103.7388 -53191.1113 307.5571 -88294.8501 -53005.5152 308.9863 -12510.5037 -457.8737 457352.3163 0.3864 0.2234 SMD 1239900 -15.0934 -8.66933 -6.3662 0 0 -227.475 PRESSURE: 1239900 -11656.5 327.801 290.847 327.801 -10731.6 124.887 302.325 121.715 -13752.4 GPRESSURE: 1239900 390.908 210.682 215.244 284.197 1328.19 -41.4271 111.427 -59.338 -1459.81 PRESSAVG: 1239900 513.813 46.3779 -22.664 46.3779 775.946 19.2032 -9.64686 25.1341 -1299.73 GPRESSAVG: 1239900 507.887 49.6261 -20.0531 46.3654 775.516 20.1987 -5.9289 26.0436 -1299.89 ENERGY: 1239900 6300.7646 12238.7712 4976.5040 267.7857 -113714.0013 1360.0260 1.6211 0.0000 35302.6463 -53265.8825 309.2998 -88568.5288 -53072.8168 308.8629 -12046.8096 86.4274 456263.1073 -3.3229 -5.4962 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1240000 -14.3046 -9.06598 -6.59168 0 0 -149.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1240000 -11736.6 26.3581 -96.7799 26.3581 -11508.6 340.438 -87.61 341.116 -13589.9 GPRESSURE: 1240000 326.624 7.134 36.8231 -101.949 905.355 96.1462 31.3224 98.1349 -1419.91 PRESSAVG: 1240000 600.952 14.2241 66.7116 14.2241 816.718 173.526 78.5563 168.091 -1368.4 GPRESSAVG: 1240000 599.951 14.9601 68.6662 14.4668 817.504 167.008 80.8123 171.327 -1363.8 TIMING: 1240000 CPU: 28307.9, 0.0228371/step Wall: 28307.9, 0.0228371/step, 30.1957 hours remaining, 176.277344 MB of memory 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 6365.7285 12142.3093 4969.9260 256.1579 -113382.6015 1045.8471 1.9165 0.0000 35297.7128 -53303.0034 309.2566 -88600.7162 -53114.2269 308.7239 -12278.3679 -62.6442 456270.2332 16.4218 17.8859 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 -15.1059 -9.22536 -6.46293 0 0 -194.565 PRESSURE: 1240100 -11275.4 -367.472 -371.691 -367.472 -11511.8 -36.3178 -362.037 -38.7615 -13443.1 GPRESSURE: 1240100 841.728 -63.4691 69.3817 -120.208 689.09 178.868 -44.9023 139.15 -1313.68 PRESSAVG: 1240100 523.283 -89.3223 4.05969 -89.3223 835.264 95.0416 13.2988 92.8727 -1379.89 GPRESSAVG: 1240100 526.937 -90.2369 -1.48247 -81.0076 838.853 99.3939 12.8652 100.71 -1383.27 ENERGY: 1240100 6366.2611 12123.9885 4916.5017 251.5043 -113654.9526 1264.6507 2.2820 0.0000 35418.2666 -53311.4977 310.3128 -88729.7643 -53118.8240 308.8719 -12076.7467 72.3783 455526.5532 -7.1148 -5.8253 SMD 1240200 -15.1536 -9.74933 -6.78618 0 0 -82.6176 PRESSURE: 1240200 -11028.2 -155.715 -41.4701 -155.715 -11061 299.611 -33.4422 296.117 -13472.3 GPRESSURE: 1240200 843.52 -163.681 161.134 -41.0263 1093.84 194.376 5.59176 339.588 -1101.17 PRESSAVG: 1240200 601.84 -54.7586 -76.0656 -54.7586 888.713 139.861 -68.2418 138.64 -1365.5 GPRESSAVG: 1240200 596.177 -53.9016 -67.7656 -55.4248 894.131 149.574 -66.2561 126.919 -1357.15 ENERGY: 1240200 6385.6699 12200.7272 5044.4447 257.5440 -113450.7107 1244.7033 2.1776 0.0000 34902.6918 -53412.7522 305.7957 -88315.4440 -53227.4140 308.3900 -11853.8597 278.7316 456082.2938 41.6856 44.3857 LDB: ============= START OF LOAD BALANCING ============== 28321.1 LDB: ============== END OF LOAD BALANCING =============== 28321.1 SMD 1240300 -15.7947 -9.55915 -6.83348 0 0 -66.5339 PRESSURE: 1240300 -11295.4 -59.3145 385.155 -59.3145 -11755.9 319.7 398.598 324.878 -13934.4 GPRESSURE: 1240300 816.464 -26.4855 350.9 -61.1239 514.801 236.056 181.696 281.816 -1453.22 PRESSAVG: 1240300 524.162 -71.4029 81.9615 -71.4029 758.856 169.037 93.5294 168.556 -1398.78 GPRESSAVG: 1240300 526.467 -76.9612 68.9886 -81.4387 745.304 172.714 89.8503 163.094 -1396.01 ENERGY: 1240300 6411.6337 12128.9559 4978.0770 257.2669 -113490.5407 1287.2073 2.5098 0.0000 35011.9128 -53412.9772 306.7526 -88424.8901 -53232.8404 307.7466 -12328.5669 -40.6530 456313.5375 -38.5877 -41.4127 LDB: ============= START OF LOAD BALANCING ============== 28323.4 LDB: TIME 28323.4 LOAD: AVG 1.5655 MAX 1.6014 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28381 LDB: TIME 28323.4 LOAD: AVG 1.5655 MAX 1.6014 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28381 LDB: ============== END OF LOAD BALANCING =============== 28323.4 SMD 1240400 -16.1366 -9.45905 -6.97429 0 0 -17.9634 PRESSURE: 1240400 -11718.6 51.8373 62.8139 51.8373 -11407.7 -11.3999 76.4835 -4.50151 -13482.5 GPRESSURE: 1240400 590.78 71.4497 121.332 206.085 761.43 40.3041 199.798 60.5546 -1247.29 PRESSAVG: 1240400 559.153 -48.6848 101.54 -48.6848 726.519 157.99 111.964 163.179 -1285.32 GPRESSAVG: 1240400 563.39 -43.11 101.687 -49.6229 729.249 150.556 101.766 173.867 -1289.48 ENERGY: 1240400 6377.7396 12143.9545 5000.3161 251.9949 -113602.2369 1405.9924 3.0003 0.0000 35044.9717 -53374.2673 307.0422 -88419.2391 -53187.4715 307.8853 -12202.9268 34.9732 456019.8459 0.1163 1.0541 SMD 1240500 -15.3857 -9.64184 -7.12695 0 -0 34.7225 PRESSURE: 1240500 -11665.3 -227.967 150.448 -227.967 -11282.3 -119.972 164.878 -118.288 -13758.2 GPRESSURE: 1240500 569.573 49.0106 199.894 -93.06 573.422 7.16073 62.1747 -112.219 -1569.98 PRESSAVG: 1240500 577.49 -121.428 37.2237 -121.428 781.058 117.641 52.1152 123.262 -1371.83 GPRESSAVG: 1240500 581.475 -128.165 40.8378 -112.2 782.079 128.387 52.382 113.651 -1382.69 ENERGY: 1240500 6351.7561 12370.9841 4978.1918 250.4692 -113612.4827 1285.9583 2.6066 0.0000 35038.7530 -53333.7636 306.9878 -88372.5166 -53150.4669 308.4779 -12235.2277 -142.3283 455429.5879 -4.4271 -6.3791 SMD 1240600 -14.9044 -9.46117 -6.70079 0 0 -113.672 PRESSURE: 1240600 -11420.7 -26.088 16.835 -26.088 -11237.3 -209.295 29.5239 -203.546 -13757.9 GPRESSURE: 1240600 813.965 -12.5448 4.83469 -46.4845 928.729 -25.7246 61.3922 -121.087 -1443.58 PRESSAVG: 1240600 519.849 -109.064 138.789 -109.064 693.756 -7.05251 153.739 -2.32596 -1256.91 GPRESSAVG: 1240600 513.68 -106.907 145.118 -112.883 703.755 -27.0295 152.851 8.41132 -1255.61 ENERGY: 1240600 6356.3819 12341.6936 5022.3057 251.3295 -113406.2404 1246.6052 2.9058 0.0000 34828.6213 -53356.3975 305.1467 -88185.0187 -53174.2009 307.9706 -12138.6211 99.7038 455548.9106 -14.4348 -12.7258 SMD 1240700 -14.9769 -9.69108 -6.43002 0 0 -208.082 PRESSURE: 1240700 -12396.8 -155.411 44.4546 -155.411 -11694.4 -325.218 53.5149 -326.878 -13502.9 GPRESSURE: 1240700 60.1276 -71.9259 -88.2403 16.7541 576.355 -15.1925 40.8363 -168.79 -1470.81 PRESSAVG: 1240700 557.611 -94.9983 -17.8391 -94.9983 814.69 12.3417 -7.11396 11.5941 -1342.92 GPRESSAVG: 1240700 566.118 -104.83 -22.6525 -92.0596 805.975 22.8797 1.9279 6.07404 -1337.47 ENERGY: 1240700 6356.1615 12286.0156 4946.0388 250.7609 -113419.6251 1095.7535 2.1222 0.0000 35115.4449 -53367.3276 307.6597 -88482.7725 -53176.1758 308.2869 -12531.3726 -278.1082 455297.1795 9.7949 11.5416 SMD 1240800 -15.6602 -9.50599 -6.68121 0 0 -121.17 PRESSURE: 1240800 -11677.1 -118.593 -6.85401 -118.593 -11407.2 -44.6935 0.276567 -49.7403 -13475.8 GPRESSURE: 1240800 609.327 -221.651 26.1567 -75.4365 866.388 139.05 30.6522 -81.0438 -1577.33 PRESSAVG: 1240800 560.48 -93.8956 -8.66973 -93.8956 793.716 -47.2763 0.177439 -50.7573 -1319.72 GPRESSAVG: 1240800 547.935 -87.236 -13.3801 -94.4456 795.879 -39.307 -11.0445 -52.9372 -1320.27 ENERGY: 1240800 6337.2558 12142.4751 4961.6845 243.9914 -113273.6866 1012.7161 1.7681 0.0000 35348.5774 -53225.2182 309.7023 -88573.7956 -53039.7239 308.6831 -12186.6958 -33.8711 455122.8392 11.4933 7.8482 SMD 1240900 -15.4047 -9.2841 -6.99045 0 0 -14.0882 PRESSURE: 1240900 -10978.4 -250.651 -215.819 -250.651 -10651.2 -77.0549 -206.623 -80.0484 -12993.9 GPRESSURE: 1240900 1148.74 -191.219 -51.7732 -268.19 1491.42 102.539 18.5024 201.6 -669.582 PRESSAVG: 1240900 533.487 -69.9305 109.95 -69.9305 740.035 -29.0904 117.573 -32.5581 -1310.44 GPRESSAVG: 1240900 534.015 -64.9021 119.023 -68.8696 736.239 -36.2884 122.671 -22.8877 -1307.79 ENERGY: 1240900 6264.8802 12200.6813 5025.2813 244.2138 -113558.7508 1339.1849 1.7309 0.0000 35244.8911 -53237.8874 308.7938 -88482.7785 -53049.4558 308.2784 -11541.1752 656.8595 454731.9056 -12.3057 -12.5108 SMD 1241000 -14.5459 -8.73749 -6.7177 0 0 -109.185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1241000 -11626.4 -329.4 -2.02354 -329.4 -11570.9 -167.098 3.80006 -169.586 -14054.1 GPRESSURE: 1241000 96.1632 -191.831 113.559 -217.465 254.372 13.9887 -42.9314 -183.96 -1831.39 PRESSAVG: 1241000 512.903 -145.692 131.268 -145.692 759.425 -50.3549 140 -53.6506 -1391.27 GPRESSAVG: 1241000 516.958 -141.353 137.021 -144.325 771.374 -46.9535 136.842 -78.5122 -1400.86 TIMING: 1241000 CPU: 28330.7, 0.0228434/step Wall: 28330.7, 0.0228434/step, 30.1977 hours remaining, 176.277344 MB of memory 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 6339.3313 12379.9946 5030.3111 238.0983 -113240.0853 1021.3686 2.2981 0.0000 35005.4343 -53223.2489 306.6958 -88228.6833 -53034.6829 308.5346 -12417.1160 -493.6189 457391.3443 -39.6477 -37.5081 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 -14.5874 -8.33042 -6.26067 0 0 -268.305 PRESSURE: 1241100 -12053.6 -391.175 334.594 -391.175 -11703.2 -34.8265 339.865 -32.0046 -13921.4 GPRESSURE: 1241100 266.517 -139.914 183.712 -358.15 661.144 63.1811 253.415 -133.838 -1493.25 PRESSAVG: 1241100 569.649 -52.5326 27.901 -52.5326 786.509 13.0358 33.8619 15.8468 -1310.69 GPRESSAVG: 1241100 564.49 -55.3831 10.5367 -54.8246 783.252 9.21983 33.7015 28.9071 -1297.07 ENERGY: 1241100 6431.1618 12183.9641 4965.8372 241.6183 -113464.0391 1358.9731 1.8077 0.0000 35136.0138 -53144.6631 307.8399 -88280.6769 -52962.9780 308.7410 -12559.4017 -188.5286 456352.7109 15.1559 16.8891 SMD 1241200 -14.6775 -8.58306 -6.70997 0 0 -112.567 PRESSURE: 1241200 -12604.5 -25.1741 -179.325 -25.1741 -11400 242.158 -171.659 243.061 -13242.9 GPRESSURE: 1241200 -35.5749 -91.4845 -328.466 -145.84 656.998 169.228 42.023 226.82 -1368.56 PRESSAVG: 1241200 456.883 -169.875 66.6967 -169.875 886.866 51.1522 71.7234 52.3448 -1269.83 GPRESSAVG: 1241200 468.339 -174.153 65.0427 -168.554 884.6 53.503 81.1651 60.2912 -1284.77 ENERGY: 1241200 6389.6065 12166.3029 4982.3959 254.7311 -113076.8881 882.9082 1.0193 0.0000 35241.0856 -53158.8387 308.7605 -88399.9243 -52967.6212 308.6307 -12415.8123 -249.0465 457230.9461 24.6408 22.7228 SMD 1241300 -14.5917 -8.84972 -7.14374 0 -0 37.775 PRESSURE: 1241300 -11257.7 -164.895 124.813 -164.895 -11168.4 5.97497 123.744 18.3518 -13450.4 GPRESSURE: 1241300 946.155 -412.656 -54.9905 -153.744 1061.73 -28.6259 -141.012 -2.30063 -1104.65 PRESSAVG: 1241300 385.077 -56.3992 94.9613 -56.3992 865.196 -4.57669 96.0094 0.981422 -1314.6 GPRESSAVG: 1241300 377.364 -56.2245 106.136 -56.7099 859.513 -3.3378 101.717 -6.26247 -1312.18 ENERGY: 1241300 6351.3843 12221.6007 5005.2517 235.3975 -113586.3230 1504.7271 1.4291 0.0000 35163.6347 -53102.8978 308.0819 -88266.5326 -52919.4320 309.2249 -11958.8281 301.0781 456384.7043 -21.4411 -25.0998 SMD 1241400 -15.075 -8.85082 -7.10945 0 -0 25.5156 PRESSURE: 1241400 -12233.6 -186.128 253.119 -186.128 -11639 173.588 254.61 177.762 -13705.1 GPRESSURE: 1241400 58.5289 -186.578 192.612 -283.719 676.424 -63.5177 166.262 134.134 -1385.78 PRESSAVG: 1241400 466.865 -80.7234 101.944 -80.7234 806.197 38.3141 102.82 45.9498 -1256.35 GPRESSAVG: 1241400 467.37 -72.6719 108.281 -77.7501 801.069 26.077 89.3365 48.3885 -1251.45 ENERGY: 1241400 6431.1525 12205.6802 5010.8424 251.2169 -113225.8788 900.0885 0.7303 0.0000 35338.4773 -53087.6906 309.6138 -88426.1679 -52901.7342 308.7078 -12525.9107 -216.9429 457761.9866 5.5710 5.6631 SMD 1241500 -14.9204 -8.98219 -7.22239 0 -0 64.4042 PRESSURE: 1241500 -12200.8 255.395 263.389 255.395 -11493.2 491.198 262.282 492.64 -13296.4 GPRESSURE: 1241500 53.0476 274.34 145.24 -6.70856 562.272 327.615 187.074 315.019 -1547.57 PRESSAVG: 1241500 400.538 -43.6591 178.981 -43.6591 670.859 97.525 181.972 100.546 -1079.54 GPRESSAVG: 1241500 396.871 -49.3302 165.618 -53.4983 674.447 107.75 184.115 104.556 -1089.57 ENERGY: 1241500 6416.3141 12172.1085 4937.1495 252.0719 -113389.1881 1235.3276 0.7804 0.0000 35351.6790 -53023.7571 309.7294 -88375.4361 -52835.9518 309.9571 -12330.1322 -310.7488 456391.6763 -2.7133 -6.0840 SMD 1241600 -14.5737 -9.0131 -7.07438 0 -0 12.639 PRESSURE: 1241600 -11506.4 -359.941 -39.8235 -359.941 -10719.8 250.958 -33.9842 252.268 -12507.9 GPRESSURE: 1241600 905.318 -108.315 -26.6902 -374.128 944.37 100.432 -57.3082 206.46 -663.623 PRESSAVG: 1241600 475.849 -130.533 83.4386 -130.533 662.918 105.694 84.3793 104.861 -1128.89 GPRESSAVG: 1241600 480.892 -137.134 85.1506 -126.156 661.575 104.65 87.4348 97.597 -1126.38 ENERGY: 1241600 6339.9927 12191.9883 4942.0990 244.9263 -113288.8653 1365.0966 0.9028 0.0000 35195.7550 -53008.1046 308.3633 -88203.8596 -52831.1366 309.5865 -11578.0280 395.3547 456095.4885 3.2929 5.3633 SMD 1241700 -14.3084 -9.185 -6.77407 0 0 -92.0359 PRESSURE: 1241700 -12221.1 -146.198 465.359 -146.198 -11436.8 233.655 475.469 234.285 -13167.9 GPRESSURE: 1241700 379.995 -204.194 223.346 -84.2354 538.461 251.871 216.039 68.1521 -1109.96 PRESSAVG: 1241700 470.378 -180.153 58.8987 -180.153 589.891 75.5959 66.7199 74.3788 -1087.44 GPRESSAVG: 1241700 478.4 -172.135 51.825 -174.866 595.02 81.0667 72.1802 74.5528 -1087.06 ENERGY: 1241700 6313.0285 12256.9590 4996.1397 232.8958 -113392.7520 1149.3850 2.4416 0.0000 35279.6930 -53162.2094 309.0987 -88441.9024 -52978.8803 309.8236 -12275.2793 -63.8344 457114.7988 -9.0571 -4.5468 SMD 1241800 -14.3382 -9.08285 -6.2598 0 0 -271.036 PRESSURE: 1241800 -11816.9 77.406 334.205 77.406 -11412.1 -39.1527 345.825 -28.8064 -13311.3 GPRESSURE: 1241800 385.201 183.243 112.268 -72.1631 524.73 -142.16 229.749 87.3429 -1214.79 PRESSAVG: 1241800 555.034 -101.166 59.307 -101.166 639.125 71.0518 70.418 74.9705 -1115.36 GPRESSAVG: 1241800 540.982 -106.601 62.19 -107.979 644.411 69.4795 64.1132 76.4917 -1114.82 ENERGY: 1241800 6365.5136 12254.4437 4978.0502 244.0319 -113235.0872 1113.6759 2.4437 0.0000 35070.6971 -53206.2310 307.2676 -88276.9282 -53015.2166 308.1080 -12180.1201 -101.6198 456809.8758 26.2655 23.5235 SMD 1241900 -14.568 -9.21077 -6.38544 0 0 -227.737 PRESSURE: 1241900 -12007.5 -109.06 70.9966 -109.06 -11080.9 581.291 84.183 594.301 -12784 GPRESSURE: 1241900 493.793 -230.627 43.6246 5.0458 864.589 513.465 111.203 526.935 -998.226 PRESSAVG: 1241900 416.75 -174.751 183.876 -174.751 677.3 145.782 196.297 157.537 -1064.34 GPRESSAVG: 1241900 423.605 -174.071 189.721 -171.754 680.405 141.922 199.368 156.159 -1059.76 ENERGY: 1241900 6379.1152 12171.1399 4986.4520 242.3578 -113237.2856 1139.8812 2.2786 0.0000 35166.5461 -53149.5148 308.1074 -88316.0609 -52960.1449 308.5051 -11957.4666 120.0519 456891.7938 9.9024 14.7489 SMD 1242000 -15.0174 -9.08893 -6.52979 0 0 -177.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1242000 -12755.3 144.392 130.889 144.392 -11757.7 -72.7123 141.704 -51.4695 -13741.7 GPRESSURE: 1242000 350.254 134.438 -41.8114 -148.01 565.038 117.214 135.792 -61.9516 -1724.45 PRESSAVG: 1242000 500.686 -24.7045 216.975 -24.7045 764.261 128.593 230.016 146.844 -1308.26 GPRESSAVG: 1242000 503.799 -23.0216 218.407 -21.6748 755.942 126.947 228.232 151.63 -1308.81 TIMING: 1242000 CPU: 28353.5, 0.022793/step Wall: 28353.5, 0.022793/step, 30.1248 hours remaining, 176.277344 MB of memory 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 6418.7018 12188.5602 5030.7910 251.7621 -113303.4398 1180.4382 2.4830 0.0000 34931.1580 -53299.5454 306.0451 -88230.7034 -53117.2344 308.1163 -12751.5580 -269.7210 456158.0313 -14.4382 -16.3557 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 -15.3389 -9.21506 -7.08361 0 -0 14.1076 PRESSURE: 1242100 -11178.1 -537.853 417.325 -537.853 -10782.7 -131.832 429.112 -112.881 -12581.9 GPRESSURE: 1242100 1212.31 -471.422 245.329 -371.389 1606.51 -82.7334 325.144 5.5158 -672.562 PRESSAVG: 1242100 514.337 -7.19448 102.706 -7.19448 715.145 93.6376 112.657 111.607 -1145.74 GPRESSAVG: 1242100 507.863 0.790296 99.1993 -1.77271 713.807 96.5361 110.918 101.064 -1156.88 ENERGY: 1242100 6319.3021 12167.9079 4995.7002 233.6375 -113432.8975 1392.7203 3.2202 0.0000 35098.2455 -53222.1637 307.5090 -88320.4093 -53032.9400 307.9165 -11514.2563 715.4189 455695.4731 27.9139 21.5979 SMD 1242200 -15.3487 -9.05895 -7.58907 0 -0 189.353 PRESSURE: 1242200 -12063.6 72.1992 108.093 72.1992 -11811.6 109.703 116.145 123.24 -13350.9 GPRESSURE: 1242200 -6.1762 -17.2071 129.085 -48.9189 58.5717 162.958 342.832 83.056 -1372.84 PRESSAVG: 1242200 499.333 -35.4244 131.987 -35.4244 690.337 -55.8114 141.287 -41.2338 -1250.39 GPRESSAVG: 1242200 492.005 -42.0754 136.651 -41.1206 696.364 -54.1565 145.627 -30.0054 -1249.51 ENERGY: 1242200 6394.5434 12305.3588 4953.3696 257.5555 -113177.2858 1146.1510 2.2240 0.0000 34995.2685 -53122.8149 306.6068 -88118.0834 -52937.8713 308.2472 -12408.6912 -440.1470 456788.4290 -20.2389 -20.3820 SMD 1242300 -14.9341 -8.8273 -7.3192 0 -0 95.2548 PRESSURE: 1242300 -11870.4 -62.4046 295.449 -62.4046 -11612.4 169.135 312.371 185.961 -13186.6 GPRESSURE: 1242300 437.751 114.287 -11.6868 171.925 932.553 151.479 144.004 -26.1546 -972.282 PRESSAVG: 1242300 459.029 48.7793 134.124 48.7793 712.687 86.3213 146.418 103.805 -1141.06 GPRESSAVG: 1242300 465.681 51.0204 127.345 45.6665 711.578 76.2822 139.341 92.4194 -1129.28 ENERGY: 1242300 6433.7743 12195.5284 4981.1895 251.1196 -113540.4355 1342.3505 5.0660 0.0000 35337.6184 -52993.7888 309.6062 -88331.4072 -52816.2730 308.7693 -12223.1259 132.6739 454929.4802 10.2194 15.9939 SMD 1242400 -14.8554 -9.11484 -6.82995 0 0 -75.0555 PRESSURE: 1242400 -12018.1 10.2436 626.95 10.2436 -11555.7 16.1388 638.752 25.8335 -13268.1 GPRESSURE: 1242400 701.789 164.435 393.032 -42.4341 797.035 59.4329 511.523 12.9796 -1116.56 PRESSAVG: 1242400 556.689 81.5914 127.362 81.5914 651.054 63.851 142.888 75.8194 -1193.79 GPRESSAVG: 1242400 563.678 85.0404 131.845 79.4824 644.24 73.6266 149.378 78.0179 -1195.45 ENERGY: 1242400 6361.7789 12228.3813 4951.5568 257.2085 -113195.9407 1176.9455 3.4489 0.0000 35162.4202 -53054.2006 308.0713 -88216.6208 -52867.1111 309.4140 -12280.6084 127.4213 455737.7151 4.6512 4.1544 SMD 1242500 -15.3641 -9.20908 -6.45341 0 0 -206.21 PRESSURE: 1242500 -11583.3 195.998 219.897 195.998 -11795.2 830.251 240.312 844.086 -12954.7 GPRESSURE: 1242500 531.768 478.265 235.425 147.594 299.915 514.363 256.094 493.315 -978.008 PRESSAVG: 1242500 433.819 56.687 116.945 56.687 796.496 146.932 133.359 160.328 -1174.58 GPRESSAVG: 1242500 429.014 39.9949 118.585 69.0941 789.054 143.08 132.535 162.002 -1181.86 ENERGY: 1242500 6432.4991 12247.4050 4993.0657 251.4329 -113143.2584 1144.2759 5.2710 0.0000 34978.2109 -53091.0979 306.4573 -88069.3088 -52905.6076 308.0551 -12111.0635 -48.7750 456413.1648 18.5781 12.0680 SMD 1242600 -14.979 -9.23747 -6.46054 0 0 -204.081 PRESSURE: 1242600 -11691.2 175.203 114.724 175.203 -11420.2 575.111 123.348 585.164 -13320.6 GPRESSURE: 1242600 482.11 87.862 192.049 42.214 684.808 196.773 165.548 377.328 -1150.63 PRESSAVG: 1242600 546.57 81.7583 194.279 81.7583 748.975 159.524 209.817 171.805 -1309.8 GPRESSAVG: 1242600 545.594 93.1638 195.702 72.0903 756.392 152.646 194.793 176.921 -1307.3 ENERGY: 1242600 6371.5389 12202.1179 4911.5514 236.3402 -113209.2839 1228.8511 2.9931 0.0000 35222.4539 -53033.4374 308.5972 -88255.8913 -52852.5476 308.0147 -12143.9776 5.4306 455252.1365 -4.7503 -1.7725 SMD 1242700 -14.6026 -9.26773 -7.20583 0 -0 54.483 PRESSURE: 1242700 -11733.9 211.508 -72.7126 211.508 -11061.2 -58.0671 -67.144 -51.8636 -13761.5 GPRESSURE: 1242700 598.376 -12.1359 101.099 106.971 885.965 39.5494 257.223 -57.5833 -1662.91 PRESSAVG: 1242700 601.071 0.232686 92.0616 0.232686 755.356 41.2423 102.327 49.8232 -1218.5 GPRESSAVG: 1242700 601.11 -2.85364 88.4937 -0.48375 759.337 45.2603 105.06 52.9892 -1217.4 ENERGY: 1242700 6336.5147 12235.2131 5007.4170 250.1861 -113135.7138 1163.9932 2.9051 0.0000 35129.6748 -53009.8098 307.7844 -88139.4846 -52827.6327 308.6640 -12185.5137 -59.5241 455917.3143 45.9742 47.6822 SMD 1242800 -14.7565 -8.98106 -7.54075 0 -0 170.484 PRESSURE: 1242800 -11167.6 31.9182 97.6892 31.9182 -11019.7 -43.2929 110.043 -32.7642 -13181.8 GPRESSURE: 1242800 1197.54 -72.2034 191.884 34.4409 1103.38 -30.8736 281.966 41.6239 -1031.07 PRESSAVG: 1242800 597.238 24.381 48.345 24.381 778.904 -110.022 60.2151 -101.612 -1410.31 GPRESSAVG: 1242800 589.788 25.9962 49.7569 28.6633 770.65 -96.1216 68.0201 -111.62 -1406.61 ENERGY: 1242800 6336.7772 12228.1955 4968.9096 244.8877 -113211.6169 1255.3302 5.0194 0.0000 35135.6678 -53036.8296 307.8369 -88172.4974 -52852.7535 309.0143 -11789.7197 423.2852 455723.1343 -11.3881 -15.3892 SMD 1242900 -14.6228 -9.16869 -7.41896 0 -0 127.829 PRESSURE: 1242900 -11073.8 222.219 246.365 222.219 -11651.8 -172.486 253.684 -165.1 -13459.6 GPRESSURE: 1242900 1138.73 189.075 30.0351 204.58 826.097 -25.7757 281.483 -55.3094 -1265.46 PRESSAVG: 1242900 586.381 3.96363 92.2321 3.96363 684.454 32.1174 101.488 42.4021 -1319.69 GPRESSAVG: 1242900 594.535 4.65576 90.5732 1.77957 688.384 24.5961 99.9303 60.6999 -1316.93 ENERGY: 1242900 6454.6093 12081.3971 4946.9419 256.0561 -113181.2747 1227.9524 2.8546 0.0000 35198.2864 -53013.1769 308.3855 -88211.4633 -52831.2236 308.6775 -12061.7421 233.1211 455746.8562 -16.2859 -11.3358 SMD 1243000 -14.6464 -9.08459 -6.76811 0 0 -98.6213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1243000 -10701.6 68.2175 291.143 68.2175 -10798.7 -104.399 302.23 -101.287 -13330.3 GPRESSURE: 1243000 1189.13 -57.9932 146.967 40.427 1284.17 183.268 180.96 32.4531 -1094.43 PRESSAVG: 1243000 617.391 12.023 133.608 12.023 739.301 33.3996 140.983 39.9821 -1255.63 GPRESSAVG: 1243000 616.297 12.9758 128.417 4.33613 738.614 36.6974 142.069 25.1912 -1261.06 TIMING: 1243000 CPU: 28376.4, 0.0228481/step Wall: 28376.4, 0.0228481/step, 30.1912 hours remaining, 176.277344 MB of memory 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 6287.4536 12259.5594 4980.0162 235.5571 -113289.2053 1307.8038 1.2291 0.0000 35244.4674 -52973.1187 308.7901 -88217.5861 -52792.2959 308.7475 -11610.2075 459.6228 454918.4895 33.6890 31.2834 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 -15.3723 -8.98733 -6.6834 0 0 -128.398 PRESSURE: 1243100 -11601.1 -78.3662 -13.9949 -78.3662 -10940.9 -67.4063 -11.2184 -67.1711 -13325.9 GPRESSURE: 1243100 798.125 -243.739 146.323 -109.254 1276.66 149.258 -57.6474 -1.6234 -891.829 PRESSAVG: 1243100 551.168 -63.5502 2.15026 -63.5502 723.03 73.6974 12.2105 72.7089 -1273.41 GPRESSAVG: 1243100 548.975 -60.1544 18.6664 -55.566 717.948 70.1174 13.6892 69.2769 -1270.71 ENERGY: 1243100 6411.6943 12248.7954 4977.1521 267.4789 -113609.7153 1525.2808 0.9736 0.0000 35203.6866 -52974.6535 308.4328 -88178.3402 -52795.6888 309.5234 -11955.9538 394.3200 454788.9341 0.2636 -1.2612 SMD 1243200 -15.1191 -9.14474 -7.30671 0 -0 87.7897 PRESSURE: 1243200 -12162 -61.9089 179.342 -61.9089 -11757.1 -66.3159 186.474 -57.3671 -13607.6 GPRESSURE: 1243200 122.351 -191.334 60.7906 50.7269 569.969 -83.5634 412.777 -18.3607 -1581.35 PRESSAVG: 1243200 563.558 -148.677 23.0735 -148.677 786.686 31.6565 27.8461 37.9089 -1356.19 GPRESSAVG: 1243200 564.757 -147.639 14.2079 -148.936 795.821 24.8971 31.0459 49.306 -1370.37 ENERGY: 1243200 6399.0986 12302.4112 4988.8680 225.1360 -113214.7701 1199.7073 1.1236 0.0000 35207.0572 -52891.3682 308.4623 -88098.4255 -52705.7334 309.3837 -12508.9041 -296.3442 456824.8027 -1.9836 -3.2640 SMD 1243300 -15.2878 -9.08562 -7.43827 0 -0 133.146 PRESSURE: 1243300 -11842.4 157.111 -85.2063 157.111 -11834.8 259.123 -77.721 272.699 -13559.7 GPRESSURE: 1243300 173.416 64.082 99.2988 67.9045 296.062 311.427 76.7349 186.969 -1583.55 PRESSAVG: 1243300 537.355 -10.5936 30.5317 -10.5936 750.213 69.7621 38.4923 81.0315 -1318.55 GPRESSAVG: 1243300 535.972 -26.1653 27.1835 -5.80404 740.773 77.5851 34.7226 67.968 -1313.37 ENERGY: 1243300 6356.9268 12318.8520 4937.2131 226.3271 -113095.0630 1085.5264 2.0902 0.0000 35262.6324 -52905.4950 308.9493 -88168.1274 -52722.4415 309.8070 -12412.3199 -371.3582 456959.6652 -10.3272 -12.2091 SMD 1243400 -15.5133 -9.33766 -6.66177 0 0 -136.952 PRESSURE: 1243400 -11944.1 -118.231 61.3117 -118.231 -11395 243.345 70.5031 244.423 -13342.9 GPRESSURE: 1243400 -63.1806 -108.6 217.778 -128.881 685.864 158.657 13.7099 89.2451 -1479.08 PRESSAVG: 1243400 482.618 -59.9474 14.2628 -59.9474 741.873 38.8561 19.7645 45.9399 -1200.08 GPRESSAVG: 1243400 474.754 -42.0284 13.3878 -65.8004 745.359 34.7657 16.165 53.5265 -1202.44 ENERGY: 1243400 6361.5994 12280.6641 4972.1372 231.1731 -113193.6447 1194.1333 0.9406 0.0000 35194.8120 -52958.1850 308.3551 -88152.9970 -52773.4039 309.2891 -12227.3153 -285.4649 456685.8798 8.1386 5.8902 SMD 1243500 -15.0219 -9.89474 -6.159 0 0 -311.959 PRESSURE: 1243500 -11113.1 -217.627 -38.9762 -217.627 -10927.8 103.203 -26.3475 103.249 -12302.5 GPRESSURE: 1243500 982.074 -127.869 38.5697 -75.925 1140.79 -67.1236 79.8603 -51.7883 -560.314 PRESSAVG: 1243500 430.372 -19.0817 -34.6315 -19.0817 803.582 34.4516 -23.4206 33.8691 -1257.84 GPRESSAVG: 1243500 435.327 -30.7526 -22.7301 -16.99 806.246 30.5131 -23.8341 40.7721 -1247.55 ENERGY: 1243500 6299.9073 12278.1679 4922.3697 257.0207 -113393.1413 1334.2078 1.4541 0.0000 35309.1507 -52990.8632 309.3568 -88300.0138 -52798.1982 309.5760 -11447.8191 520.8488 456509.5299 -7.9634 -1.9934 SMD 1243600 -15.2599 -9.95594 -6.6307 0 0 -148.441 PRESSURE: 1243600 -12229.6 -232.617 158.527 -232.617 -11643.1 145.229 170.004 145.596 -13666.2 GPRESSURE: 1243600 15.1058 -88.8802 76.281 -159.07 -8.14583 -69.1514 -86.529 -148.838 -1696.54 PRESSAVG: 1243600 405.642 -65.91 41.7853 -65.91 781.923 18.3732 55.8057 18.5278 -1184.77 GPRESSAVG: 1243600 413.215 -60.2698 34.884 -68.6922 778.795 14.1659 52.638 14.4443 -1191.59 ENERGY: 1243600 6456.9885 12130.0933 4992.6723 242.0185 -113004.1492 1077.8527 2.0131 0.0000 35095.7560 -53006.7548 307.4872 -88102.5108 -52818.3605 309.1261 -12512.9806 -563.1937 458347.2156 0.9317 0.1399 SMD 1243700 -15.7659 -9.45376 -7.62141 0 -0 195.379 PRESSURE: 1243700 -11706.2 -64.3667 156.658 -64.3667 -11180.9 -6.64194 163.006 -11.8638 -13302.5 GPRESSURE: 1243700 312.388 -149.661 207.099 -202.16 705.105 -214.549 132.213 -51.2515 -1214.79 PRESSAVG: 1243700 535.807 8.05231 11.5519 8.05231 847.055 -3.89895 21.315 -6.29419 -1361.01 GPRESSAVG: 1243700 536.832 3.1535 17.2211 5.90468 845.811 -9.60563 26.2758 -6.63056 -1358.79 ENERGY: 1243700 6418.5261 12357.8992 4915.3778 239.9137 -113237.0618 1232.4733 1.4767 0.0000 35115.8152 -52955.5798 307.6629 -88071.3951 -52769.8554 308.9095 -12063.2175 -65.7657 458211.6899 7.2844 7.9499 SMD 1243800 -15.8906 -9.39536 -7.52106 0 -0 160.169 PRESSURE: 1243800 -11101.3 -138.829 10.7923 -138.829 -11314 -206.058 13.8846 -205.991 -12655.1 GPRESSURE: 1243800 1181.24 -191.863 92.1963 -191.238 1210.79 -17.6624 -3.9613 134.421 -590.806 PRESSAVG: 1243800 487.428 25.9548 27.7658 25.9548 810.175 -18.3232 31.8738 -18.0898 -1307.02 GPRESSAVG: 1243800 482.128 21.9689 17.4104 24.551 817.832 -8.10704 34.1263 -19.4471 -1304.93 ENERGY: 1243800 6320.9500 12214.3594 4945.2370 254.1377 -113339.2836 1435.2817 2.7935 0.0000 35288.8558 -52877.6685 309.1790 -88166.5243 -52702.7220 309.8184 -11690.1385 600.4065 456565.2819 -3.1406 -1.6569 SMD 1243900 -15.9026 -9.62979 -6.90854 0 0 -52.9631 PRESSURE: 1243900 -12180.3 434.734 18.1673 434.734 -11418.6 -372.086 27.9542 -370.584 -13143.4 GPRESSURE: 1243900 359.311 260.377 94.9984 579.356 956.147 -240.118 14.8606 -279.815 -1164.51 PRESSAVG: 1243900 447.603 102.13 35.2952 102.13 675.642 -14.851 40.6233 -17.6098 -1214.53 GPRESSAVG: 1243900 442.937 122.502 41.6176 102.941 672.831 -3.07065 46.2833 -27.7186 -1215.77 ENERGY: 1243900 6372.9517 12337.8506 5000.2670 252.5336 -113289.7928 1273.6690 3.0450 0.0000 35222.0849 -52827.3911 308.5940 -88049.4760 -52638.1844 309.2476 -12247.4520 50.3159 456392.6011 -30.4291 -33.3354 SMD 1244000 -15.3238 -9.5573 -6.65983 0 0 -139.712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1244000 -12824.2 -148.793 -113.267 -148.793 -11881.7 -460.391 -103.632 -470.076 -13480 GPRESSURE: 1244000 77.5159 71.0336 -43.7635 18.918 369.601 -178.41 147.904 -241.335 -1271.19 PRESSAVG: 1244000 510.014 -52.1694 88.6369 -52.1694 675.569 -53.5251 98.5893 -59.6086 -1202.61 GPRESSAVG: 1244000 520.545 -63.3316 87.7032 -45.6585 666.826 -66.0013 99.612 -43.795 -1201.87 TIMING: 1244000 CPU: 28399.1, 0.0227256/step Wall: 28399.1, 0.0227256/step, 30.023 hours remaining, 176.277344 MB of memory 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 6349.8270 12020.6390 4960.5880 222.5825 -113071.4922 1168.5561 3.3951 0.0000 35436.9064 -52908.9982 310.4761 -88345.9046 -52726.8155 309.4735 -12728.6107 -274.6904 455786.4776 -5.6755 -4.8338 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 -14.9404 -8.65565 -6.69934 0 0 -126.334 PRESSURE: 1244100 -11852.7 179.373 12.8794 179.373 -12062.7 17.5397 19.7413 13.5097 -13308.2 GPRESSURE: 1244100 596.445 187.018 53.548 217.52 298.475 55.0454 32.5295 -6.07566 -1020.73 PRESSAVG: 1244100 598.535 13.341 105.067 13.341 739.65 -121.36 110.769 -127.39 -1202.35 GPRESSAVG: 1244100 586.235 9.44083 97.3012 7.02039 746.925 -115.205 106.732 -131.538 -1212.06 ENERGY: 1244100 6349.9982 12414.4590 4943.1199 223.7447 -113242.5249 1096.1261 2.9690 0.0000 35305.8942 -52906.2139 309.3283 -88212.1081 -52720.3854 309.1954 -12407.8364 -41.9376 455236.5415 45.2776 40.3683 SMD 1244200 -15.0016 -8.61707 -6.70113 0 0 -126.059 PRESSURE: 1244200 -11927.6 215.803 -41.4379 215.803 -10941.5 -289.298 -30.1985 -300.502 -13219.2 GPRESSURE: 1244200 605.792 183.253 -110.546 257.569 1121.41 36.2014 -10.5774 -254.801 -1086.87 PRESSAVG: 1244200 472.573 70.8998 119.565 70.8998 734.289 -57.0279 128.53 -69.047 -1404.32 GPRESSAVG: 1244200 468.814 70.392 117.274 65.4791 724.422 -62.3594 126.6 -61.5936 -1387.23 ENERGY: 1244200 6427.1314 12168.0217 4984.2752 271.6517 -113167.2704 1282.0864 1.9220 0.0000 35132.2799 -52899.9021 307.8072 -88032.1820 -52714.2298 309.1282 -12029.4563 213.4422 454837.0912 -65.8194 -64.6647 LDB: ============= START OF LOAD BALANCING ============== 28412.4 LDB: ============== END OF LOAD BALANCING =============== 28412.4 SMD 1244300 -15.223 -9.55971 -7.08934 0 -0 8.45585 PRESSURE: 1244300 -11837.7 210.568 -76.0265 210.568 -11186.4 -461.425 -61.5388 -472.655 -13755.3 GPRESSURE: 1244300 400.643 257.996 -180.712 228.772 700.304 -86.0055 -169.527 -58.3342 -1709.73 PRESSAVG: 1244300 490.164 38.1567 -34.3078 38.1567 733.644 -63.5158 -19.8513 -74.3305 -1203.86 GPRESSAVG: 1244300 488.817 34.418 -27.7091 48.7245 738.296 -49.1313 -16.4555 -76.2525 -1202.9 ENERGY: 1244300 6376.1443 12282.0843 4936.5953 235.8951 -112883.9441 938.7348 1.5232 0.0000 35287.7961 -52825.1709 309.1697 -88112.9670 -52637.2018 309.7028 -12259.8406 -202.9281 456631.7410 6.6490 8.0726 LDB: ============= START OF LOAD BALANCING ============== 28414.6 LDB: TIME 28414.6 LOAD: AVG 1.56471 MAX 1.61527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28481 LDB: TIME 28414.6 LOAD: AVG 1.56471 MAX 1.61527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28481 LDB: ============== END OF LOAD BALANCING =============== 28414.6 SMD 1244400 -15.4644 -10.2888 -7.53291 0 -0 162.204 PRESSURE: 1244400 -11320.1 443.133 -340.922 443.133 -11245.9 -528.762 -327.617 -551.108 -13935.4 GPRESSURE: 1244400 761.47 319.115 -82.0502 269.122 559.443 -156.186 -131.11 -270.249 -1486.97 PRESSAVG: 1244400 596.814 54.8932 58.821 54.8932 726.375 -67.384 72.7922 -86.8174 -1277.98 GPRESSAVG: 1244400 596.564 62.3223 70.2887 49.9946 735.486 -76.3833 74.1145 -92.6117 -1283.02 ENERGY: 1244400 6331.5505 12226.6367 5000.7452 251.6336 -113374.4852 1243.8594 2.9981 0.0000 35466.4925 -52850.5691 310.7353 -88317.0616 -52670.1008 309.6091 -12167.1364 -55.3510 455338.9551 15.0703 16.3450 SMD 1244500 -15.422 -10.2511 -7.449 0 -0 132.706 PRESSURE: 1244500 -11752.6 -81.868 -131.614 -81.868 -11767 -315.475 -114.396 -333.581 -13624.4 GPRESSURE: 1244500 560.444 -101.096 93.3314 -89.4008 114.263 -268.39 13.7321 -37.7426 -1665.75 PRESSAVG: 1244500 517.082 35.4275 61.1528 35.4275 769.335 -113.723 77.5442 -133.384 -1272.26 GPRESSAVG: 1244500 527.809 33.1511 57.2661 40.007 770.275 -114.699 75.6413 -132.596 -1281.41 ENERGY: 1244500 6450.5899 12176.1258 4983.4135 266.7777 -113097.6702 1113.6597 2.8827 0.0000 35234.3718 -52869.8490 308.7017 -88104.2209 -52690.9167 310.2341 -12381.3348 -330.3477 455804.3839 4.7200 5.5580 SMD 1244600 -15.5662 -9.93264 -6.83128 0 0 -82.237 PRESSURE: 1244600 -11548.6 -105.997 -553.847 -105.997 -11409 20.8892 -537.978 -1.80518 -13224.2 GPRESSURE: 1244600 826.788 -144.187 -282.736 -210.167 1041.85 103.872 -246.248 74.2132 -989.431 PRESSAVG: 1244600 515.753 -4.23062 -34.0401 -4.23062 792.006 36.0412 -18.1537 15.1396 -1398.43 GPRESSAVG: 1244600 519.644 0.339992 -44.8418 5.05584 786.923 31.9464 -16.5586 23.6089 -1394.85 ENERGY: 1244600 6377.6081 12124.2770 4996.7534 263.3192 -113487.4290 1564.3369 2.3575 0.0000 35357.7094 -52801.0674 309.7823 -88158.7768 -52622.3813 309.7572 -12060.5794 293.0688 454840.3574 -30.2251 -29.4275 SMD 1244700 -15.577 -9.45621 -6.70597 0 0 -126.114 PRESSURE: 1244700 -11402.1 -25.0263 91.4838 -25.0263 -11253.9 -264.74 108.752 -286.461 -13596.4 GPRESSURE: 1244700 777.973 67.9506 -114.805 23.974 1232.86 -103.033 -10.7132 -46.6331 -1285.32 PRESSAVG: 1244700 483.515 -28.9722 -61.892 -28.9722 813.843 -13.9095 -45.3772 -33.2146 -1373.66 GPRESSAVG: 1244700 482.721 -23.0695 -63.1137 -30.6178 807.207 -7.28197 -43.6728 -32.849 -1366.81 ENERGY: 1244700 6359.2375 12269.4280 4943.2707 255.1057 -113350.3445 1331.4928 2.1967 0.0000 35237.5261 -52952.0870 308.7293 -88189.6130 -52768.1328 309.9647 -12084.1251 241.8362 455172.8447 -25.4328 -25.6264 SMD 1244800 -15.4566 -8.58843 -6.9664 0 0 -35.9903 PRESSURE: 1244800 -11797 -307.892 89.3539 -307.892 -11419.7 358.034 100.323 348.067 -13134.5 GPRESSURE: 1244800 470.157 -149.876 37.6525 -34.0986 1010.55 343.261 102.94 294.095 -988.534 PRESSAVG: 1244800 484.55 -84.5485 70.5796 -84.5485 731.282 62.1421 86.3864 46.3998 -1136.02 GPRESSAVG: 1244800 478.935 -92.6915 75.8081 -85.588 742.477 60.818 80.3747 27.3942 -1145.97 ENERGY: 1244800 6393.4187 12250.8807 4967.6894 247.9300 -113398.5556 1373.6659 2.1225 0.0000 35289.0164 -52873.8321 309.1804 -88162.8484 -52685.6570 309.8657 -12117.0610 164.0582 455768.2421 26.6030 25.1486 SMD 1244900 -14.9665 -8.59534 -7.05851 0 0 -4.33998 PRESSURE: 1244900 -11595 0.840339 12.9378 0.840339 -11697.7 31.5204 33.6369 17.6901 -13774.9 GPRESSURE: 1244900 617.858 -67.828 103.546 63.8746 771.251 23.604 -64.8448 17.8496 -1466.82 PRESSAVG: 1244900 553.011 -97.8525 2.43462 -97.8525 751.318 34.5699 17.2663 22.5741 -1220.82 GPRESSAVG: 1244900 554.957 -96.5418 6.65914 -109.145 744.916 29.1629 24.0152 37.5894 -1222.59 ENERGY: 1244900 6428.1215 12310.4209 4932.7012 237.9647 -113322.7806 1165.0369 2.8549 0.0000 35325.6736 -52920.0068 309.5016 -88245.6803 -52733.0892 310.3689 -12355.8732 -25.9025 455338.8492 27.8366 25.7624 SMD 1245000 -15.0376 -9.00775 -6.98099 0 0 -31.6165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1245000 -12040.3 -157.353 579.163 -157.353 -11750.9 -73.4798 601.454 -90.0773 -13419.7 GPRESSURE: 1245000 256.911 -101.189 663.446 148.439 494.726 132.056 511.542 343.106 -1308.28 PRESSAVG: 1245000 593.258 -23.9768 34.5672 -23.9768 854.875 42.1103 58.4362 27.2706 -1378.51 GPRESSAVG: 1245000 592.11 -23.403 29.022 -16.9741 845.212 51.2214 62.7285 21.1316 -1373.13 TIMING: 1245000 CPU: 28422, 0.0229009/step Wall: 28422, 0.0229009/step, 30.2482 hours remaining, 176.277344 MB of memory 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 6523.0951 12321.0640 4947.8264 251.4405 -113129.1312 1108.8441 2.4843 0.0000 35156.4610 -52817.9158 308.0190 -87974.3768 -52638.8718 310.4256 -12403.6311 -185.5473 455331.2760 23.2089 21.3979 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 -14.598 -9.29001 -6.955 0 0 -40.9923 PRESSURE: 1245100 -11494.7 134.738 130.995 134.738 -10723.6 -130.212 148.09 -152.276 -13077.9 GPRESSURE: 1245100 694.27 205.54 231.783 84.8186 1241.2 18.7614 359.374 -109.23 -1183.11 PRESSAVG: 1245100 552.446 -4.04055 144.589 -4.04055 744.891 58.301 162.009 39.1683 -1280.82 GPRESSAVG: 1245100 557.353 -4.5594 146.541 -9.45903 743.594 45.4896 156.249 55.0381 -1284.45 ENERGY: 1245100 6284.7729 12339.7855 4965.8667 241.0682 -113197.5354 1143.7678 2.6139 0.0000 35336.1011 -52883.5594 309.5929 -88219.6605 -52698.6500 309.5722 -11765.3798 250.7865 456102.2501 5.5070 5.4998 SMD 1245200 -14.9488 -8.96352 -7.01996 0 0 -18.7717 PRESSURE: 1245200 -11432.6 138.98 72.1731 138.98 -11224.2 449.649 84.0216 429.944 -13513.2 GPRESSURE: 1245200 659.395 25.565 73.7744 21.2218 840.927 258.957 256.05 153.905 -1394.68 PRESSAVG: 1245200 507.768 72.2832 124.466 72.2832 725.896 31.6663 139.127 6.47174 -1298.73 GPRESSAVG: 1245200 509.327 72.4007 124.973 74.9437 731.367 38.1558 130.169 -13.8581 -1298.94 ENERGY: 1245200 6339.2552 12341.7592 4945.3535 239.3924 -113394.0154 1249.5294 2.0064 0.0000 35326.2894 -52950.4300 309.5070 -88276.7194 -52761.0930 309.9272 -12056.6766 35.2156 456424.9051 -21.6895 -19.4167 SMD 1245300 -15.2406 -9.26924 -7.0431 0 0 -11.0816 PRESSURE: 1245300 -11572.9 34.2795 130.596 34.2795 -10789.6 -110.288 139.395 -122.132 -13193 GPRESSURE: 1245300 721.937 -9.69574 105.458 -134.985 1135.34 -117.746 251.541 -123.326 -1135.15 PRESSAVG: 1245300 449.605 29.4887 90.6595 29.4887 759.291 38.4312 101.427 24.5969 -1273.44 GPRESSAVG: 1245300 445.877 23.9485 86.8596 29.2269 766.833 39.4517 104.365 28.9294 -1267.38 ENERGY: 1245300 6402.0711 12334.4068 4956.5657 254.0876 -113544.4431 1429.6840 2.2084 0.0000 35279.4051 -52886.0143 309.0962 -88165.4195 -52701.9892 309.6280 -11851.8577 240.7091 454364.2277 -21.5137 -18.2219 SMD 1245400 -15.5115 -9.8957 -6.49964 0 0 -200.224 PRESSURE: 1245400 -11744.8 40.9738 171.746 40.9738 -10992.3 -54.4791 185.759 -64.9799 -13632.5 GPRESSURE: 1245400 561.073 -83.8176 193.662 -101.006 828.56 56.6925 86.4107 34.1122 -1403.11 PRESSAVG: 1245400 409.389 -55.3885 104.773 -55.3885 902.142 -12.4473 113.791 -22.3891 -1260.24 GPRESSAVG: 1245400 411.843 -54.978 109.206 -60.2929 901.884 -23.2059 116.698 -15.7108 -1258.19 ENERGY: 1245400 6348.3252 12269.0005 4904.9963 238.3047 -113392.4698 1276.0711 1.8098 0.0000 35422.2926 -52931.6697 310.3481 -88353.9623 -52740.4969 310.3902 -12123.1886 -4.4910 455682.0791 17.0962 18.5113 SMD 1245500 -15.8589 -9.77901 -6.79488 0 0 -98.0071 PRESSURE: 1245500 -11823.2 -52.7867 272.979 -52.7867 -10861.1 98.8574 289.247 85.6707 -13107.4 GPRESSURE: 1245500 787.636 19.4829 150.709 64.9453 1231.41 81.6674 212.14 -15.0466 -803.197 PRESSAVG: 1245500 534.039 -22.2872 106.831 -22.2872 785.234 18.5023 121.173 6.11766 -1323.06 GPRESSAVG: 1245500 532.893 -13.4437 94.6979 -15.0499 788.281 24.1234 123.938 9.58449 -1329.32 ENERGY: 1245500 6390.1019 12249.3626 4967.9279 250.9940 -113422.6867 1397.8167 2.9776 0.0000 35107.0584 -53056.4477 307.5862 -88163.5061 -52870.7860 309.8137 -11930.5435 405.2815 455880.2998 -1.2626 -2.7157 SMD 1245600 -15.9281 -9.75802 -7.60812 0 -0 184.16 PRESSURE: 1245600 -11780.8 -373.432 114.665 -373.432 -12064.6 -66.9424 119.22 -73.1219 -13934.1 GPRESSURE: 1245600 625.796 -200.834 226.776 -154.63 521.542 -226.247 261.792 -121.185 -1430.27 PRESSAVG: 1245600 479.187 -101.938 181.342 -101.938 774.39 31.1443 191.192 22.9319 -1241.92 GPRESSAVG: 1245600 472.029 -108.911 192.084 -104.675 773.573 29.2844 191.345 2.31752 -1237.03 ENERGY: 1245600 6422.6774 12221.9332 4895.8243 253.4266 -113428.0189 1303.6410 2.8748 0.0000 35184.5281 -53143.1136 308.2650 -88327.6417 -52961.6347 308.9890 -12593.1492 -94.3108 456011.2741 3.8866 2.8574 SMD 1245700 -16.0212 -9.4529 -7.69206 0 -0 212.975 PRESSURE: 1245700 -12014.9 -308.49 216.226 -308.49 -12057.8 -361.763 224.462 -369.768 -13186.9 GPRESSURE: 1245700 316.904 15.9433 203.334 -126.069 312.656 -248.087 324.551 -197.823 -1137.32 PRESSAVG: 1245700 498.458 -58.427 119.861 -58.427 809.484 -44.7331 125.342 -51.7356 -1247.68 GPRESSAVG: 1245700 497.865 -62.7258 126.029 -52.6848 805.612 -39.916 118.043 -55.7599 -1250.43 ENERGY: 1245700 6307.0464 12280.2752 4926.0558 233.0005 -113477.1225 1232.8352 5.4557 0.0000 35344.9814 -53147.4722 309.6707 -88492.4536 -52957.1981 309.2673 -12419.8787 -169.2534 455612.7867 20.0885 17.6836 SMD 1245800 -15.647 -9.49686 -7.00935 0 0 -24.5421 PRESSURE: 1245800 -11485.9 -363.883 -93.0962 -363.883 -11477.3 55.7263 -81.4941 54.2942 -13318 GPRESSURE: 1245800 512.934 -61.9018 35.6904 -120.503 665.82 -16.2266 41.9614 49.6521 -1327.37 PRESSAVG: 1245800 482.799 -101.561 113.111 -101.561 734.488 6.16073 124.086 0.238646 -1282 GPRESSAVG: 1245800 488.524 -101.345 100.693 -98.7147 733.694 2.8624 128.029 13.1583 -1288.27 ENERGY: 1245800 6257.7282 12358.0300 4927.2356 273.6690 -113145.0762 986.1012 4.3409 0.0000 35214.4222 -53123.5490 308.5269 -88337.9712 -52931.2792 308.8895 -12093.7166 -49.5399 456029.6619 -21.5723 -22.0184 SMD 1245900 -15.1005 -9.50364 -6.45574 0 0 -217.211 PRESSURE: 1245900 -11735.3 194.043 183.267 194.043 -11779.7 294.32 205.613 298.31 -13822.7 GPRESSURE: 1245900 252.217 256.796 139.949 197.67 631.821 245.522 221.691 -16.5633 -1655.35 PRESSAVG: 1245900 508.16 -107.161 141.672 -107.161 751.962 97.1852 156.622 97.2451 -1282.41 GPRESSAVG: 1245900 505.003 -97.4939 146.339 -111.265 759.449 99.1705 144.123 97.4049 -1280.55 ENERGY: 1245900 6414.0649 12275.8572 4970.4574 257.6707 -113156.5811 1001.6185 2.7431 0.0000 35234.7361 -52999.4332 308.7048 -88234.1694 -52812.1209 309.0542 -12445.9040 -257.1032 456120.1218 -7.4304 -5.3648 SMD 1246000 -15.1103 -9.38765 -6.47513 0 0 -210.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1246000 -11651.7 216.459 27.8079 216.459 -11376.3 -58.9466 44.9542 -50.6432 -13636 GPRESSURE: 1246000 527.071 137.826 138.789 99.9774 860.183 -96.1963 245.295 -207.02 -1363.59 PRESSAVG: 1246000 468.348 -80.5211 -28.7564 -80.5211 769.773 77.9924 -5.4468 86.1722 -1255.56 GPRESSAVG: 1246000 462.886 -80.6932 -24.2704 -80.7002 766.833 84.1968 9.87498 81.1265 -1246.81 TIMING: 1246000 CPU: 28445.1, 0.0230369/step Wall: 28445.1, 0.0230369/step, 30.4215 hours remaining, 176.277344 MB of memory 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 6437.6340 12450.0966 4912.2717 241.1784 -113270.1508 1140.9053 2.0388 0.0000 35067.8724 -53018.1537 307.2429 -88086.0260 -52840.9985 310.0029 -12221.3374 7.8880 454673.6594 -5.8138 -5.6961 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 -15.1608 -9.1563 -7.22884 0 -0 50.6643 PRESSURE: 1246100 -11378.8 -338.765 262.532 -338.765 -11537.3 196.113 274.611 196.177 -13134.7 GPRESSURE: 1246100 900.422 -101.627 68.333 -27.8881 1007.87 192.491 120.887 79.236 -977.863 PRESSAVG: 1246100 471.848 -124.17 78.5684 -124.17 859.395 181.011 95.5508 184.385 -1304.65 GPRESSAVG: 1246100 473.076 -124.046 75.4401 -116.492 857.926 171.805 88.9976 184.572 -1317.09 ENERGY: 1246100 6352.7234 12185.8918 5004.4937 284.9053 -113387.6910 1302.4339 1.8992 0.0000 35151.6590 -53103.6847 307.9770 -88255.3437 -52921.1107 308.8294 -12016.9447 310.1425 454988.5534 8.8645 4.6373 SMD 1246200 -15.3909 -8.96905 -7.55521 0 -0 163.697 PRESSURE: 1246200 -11485.5 -51.7397 559.399 -51.7397 -11195.4 -263.887 574.95 -276.985 -13578.8 GPRESSURE: 1246200 540.053 112.721 394.741 -138.281 967.223 -42.0466 408.933 -247.369 -1221.26 PRESSAVG: 1246200 652.639 -43.2082 201.597 -43.2082 758.264 91.7412 213.321 84.116 -1363.1 GPRESSAVG: 1246200 654.328 -44.4312 204.579 -55.3428 759.768 93.4367 223.375 97.218 -1362.17 ENERGY: 1246200 6315.0600 12195.1306 4955.8657 251.5625 -113506.5610 1182.2543 2.2190 0.0000 35531.8046 -53072.6643 311.3076 -88604.4689 -52884.7909 309.2911 -12086.5768 95.3389 455761.7935 15.9357 17.3073 SMD 1246300 -15.7372 -8.88252 -7.35644 0 -0 94.2978 PRESSURE: 1246300 -11856.4 -244.664 -146.986 -244.664 -11762.3 -455.321 -133.81 -467.647 -13933 GPRESSURE: 1246300 219.57 1.87714 41.9398 98.2343 314.585 -256.6 -21.2821 -231.514 -1753.07 PRESSAVG: 1246300 621.341 -32.3807 139.991 -32.3807 627.72 34.8374 154.16 20.9581 -1303.98 GPRESSAVG: 1246300 622.614 -36.8384 130.804 -33.583 625.066 38.2639 158.974 16.2034 -1297.13 ENERGY: 1246300 6530.6766 12326.5979 4960.3752 257.6014 -113528.0442 1224.1863 1.6033 0.0000 35230.0197 -52996.9838 308.6635 -88227.0035 -52813.3599 309.3542 -12517.2469 -406.3036 456404.6926 -18.3068 -16.4848 SMD 1246400 -15.5321 -9.10373 -6.85888 0 0 -78.902 PRESSURE: 1246400 -11441.3 -96.4368 59.1654 -96.4368 -11706.2 83.3697 74.7938 73.948 -13262.3 GPRESSURE: 1246400 881.508 -36.3207 64.0667 -65.6902 540.378 166.245 165.538 229.203 -1152.41 PRESSAVG: 1246400 710.391 33.6782 103.291 33.6782 698.877 38.5213 116.856 27.5621 -1327.89 GPRESSAVG: 1246400 712.457 30.1185 110.654 35.6131 695.651 40.9149 112.953 21.6881 -1326.85 ENERGY: 1246400 6331.6919 12307.6047 4930.5989 252.0339 -113530.4583 1327.4417 1.5647 0.0000 35373.7435 -53005.7790 309.9227 -88379.5225 -52820.5221 310.2835 -12136.6119 89.8268 455617.7448 27.1275 27.0857 SMD 1246500 -15.2097 -9.41514 -6.34636 0 0 -257.293 PRESSURE: 1246500 -11985.9 117.123 368.412 117.123 -11227.1 -253.125 390.993 -268.755 -13685.3 GPRESSURE: 1246500 285.718 -73.7712 325.801 7.42339 777.218 -160.097 395.258 -151.529 -1611.79 PRESSAVG: 1246500 644.76 -47.7113 213.245 -47.7113 649.302 120.192 230.877 106.281 -1368.26 GPRESSAVG: 1246500 642.401 -43.3491 209.053 -49.9276 656.139 117.161 228.684 98.2509 -1372.48 ENERGY: 1246500 6351.2545 12295.7048 4976.2958 242.8185 -113245.7588 1078.7719 1.7218 0.0000 35316.1711 -52983.0205 309.4183 -88299.1916 -52789.9450 309.5454 -12299.4005 -182.9498 456050.8596 -24.7340 -24.6459 SMD 1246600 -15.2422 -9.2766 -6.34789 0 0 -257.11 PRESSURE: 1246600 -11834.1 -269.192 337.331 -269.192 -11824 -349.641 358.676 -364.86 -13325.2 GPRESSURE: 1246600 419.606 -224.823 395.024 -106.635 518.624 -21.3041 477.495 -102.225 -1405.4 PRESSAVG: 1246600 727.534 -3.20096 190.562 -3.20096 697.145 86.5686 211.663 68.0099 -1324.79 GPRESSAVG: 1246600 726.73 -3.53804 193.864 -7.56253 691.519 88.4748 213.737 82.7264 -1319.73 ENERGY: 1246600 6368.1071 12113.3374 5021.5983 237.6212 -113521.2509 1361.6263 2.2792 0.0000 35359.6045 -53057.0769 309.7989 -88416.6814 -52876.2107 309.4106 -12327.7660 -155.7231 455124.4037 33.2978 32.8412 SMD 1246700 -14.9852 -8.92562 -7.23754 0 -0 51.6011 PRESSURE: 1246700 -11831.3 -182.346 317.798 -182.346 -11454.8 -170.194 334.961 -188.824 -12979.9 GPRESSURE: 1246700 507.686 -75.886 312.286 -239.196 745.666 -79.1006 264.786 -163.989 -1019.7 PRESSAVG: 1246700 514.138 57.499 106.751 57.499 624.114 143.057 127.006 127.202 -1229.47 GPRESSAVG: 1246700 514.082 52.7784 103.807 49.4707 630.009 144.041 122.355 123.169 -1235.53 ENERGY: 1246700 6345.2058 12200.2612 4932.1331 251.0410 -113147.7241 945.0492 2.6193 0.0000 35338.1680 -53133.2465 309.6110 -88471.4144 -52943.0151 309.3869 -12088.6711 77.8836 455245.1589 -30.4052 -30.4813 SMD 1246800 -15.1768 -9.03167 -7.47286 0 -0 133.004 PRESSURE: 1246800 -12063.3 63.5157 616.603 63.5157 -11525.6 322.876 627.268 307.609 -13553.4 GPRESSURE: 1246800 301.751 110.689 418.555 -110.29 722.261 224.74 505.089 119.523 -1464.5 PRESSAVG: 1246800 531.454 -29.4407 235.157 -29.4407 739.652 27.9716 248.09 11.3719 -1276.87 GPRESSAVG: 1246800 537.003 -21.0935 232.915 -15.481 737.158 21.0297 245.707 12.1177 -1273.3 ENERGY: 1246800 6363.6938 12226.2744 4955.7075 231.6637 -113265.5101 1088.0544 2.0986 0.0000 35300.5260 -53097.4915 309.2813 -88398.0175 -52915.3347 309.4480 -12380.7804 -146.8302 454918.9444 -1.9210 0.2875 SMD 1246900 -15.3664 -8.82284 -6.95574 0 0 -46.9889 PRESSURE: 1246900 -11831.8 -7.30513 63.8763 -7.30513 -11651.9 -140.44 85.0829 -159.358 -12860 GPRESSURE: 1246900 471.557 -123.787 228.056 18.5941 388.78 -346.691 326.581 -194.286 -1020.45 PRESSAVG: 1246900 465.613 5.47765 122.706 5.47765 756.467 89.7242 139.434 72.4916 -1206.29 GPRESSAVG: 1246900 470.066 9.30252 120.911 6.70832 749.073 85.6472 144.5 70.4717 -1210.68 ENERGY: 1246900 6236.4596 12275.5110 5015.5683 250.4368 -113183.5188 1045.5314 2.9107 0.0000 35161.4791 -53195.6219 308.0630 -88357.1010 -53008.2510 308.9008 -12114.5815 -53.3705 455264.0544 5.2632 2.8210 SMD 1247000 -14.76 -9.16649 -6.79943 0 0 -101.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1247000 -12112.5 -177.247 238.258 -177.247 -11531.3 195.073 256.692 185.5 -13691.9 GPRESSURE: 1247000 527.542 -128.341 303.209 0.632817 680.508 118.261 224.197 32.0385 -1435.84 PRESSAVG: 1247000 480.605 -44.9153 168.898 -44.9153 809.01 55.3034 186.82 40.9513 -1222.89 GPRESSAVG: 1247000 478.457 -53.6492 177.163 -44.3355 801.216 54.0276 186.504 52.9993 -1212.74 TIMING: 1247000 CPU: 28467.9, 0.0228868/step Wall: 28467.9, 0.0228868/step, 30.217 hours remaining, 176.277344 MB of memory 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 6405.6382 12189.4155 4949.5861 238.6164 -113087.5817 994.1250 2.1548 0.0000 35159.5752 -53148.4706 308.0463 -88308.0458 -52961.8894 308.1273 -12445.2154 -75.9307 455457.9471 22.2415 22.3126 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 -15.0134 -9.40776 -6.99905 0 0 -32.6372 PRESSURE: 1247100 -11525.6 -137.327 136.927 -137.327 -11431 267.934 162.246 273.925 -13362.7 GPRESSURE: 1247100 665.065 -185.24 164.691 -10.1976 893.273 258.915 331.343 338.219 -1381.09 PRESSAVG: 1247100 542.366 -61.816 120.244 -61.816 762.697 166.286 142.969 163.163 -1362.51 GPRESSAVG: 1247100 543.699 -53.6732 111.075 -71.0654 775.409 178.199 145.874 150.28 -1363.31 ENERGY: 1247100 6475.7132 12328.5546 4941.1612 245.9032 -113352.0525 1167.2898 3.1675 0.0000 35029.9922 -53160.2709 306.9110 -88190.2631 -52977.1543 308.6232 -12106.4346 59.0836 454299.4627 -19.1479 -14.7352 SMD 1247200 -15.1768 -9.29892 -7.49508 0 -0 139.334 PRESSURE: 1247200 -11387.2 23.4941 249.015 23.4941 -11280.2 183.084 265.725 179.961 -13172.2 GPRESSURE: 1247200 763.993 94.5671 208.462 149.647 663.222 34.5712 60.3818 354.837 -1259.6 PRESSAVG: 1247200 536.862 -18.604 224.117 -18.604 729.686 46.0915 245.515 49.9593 -1239.5 GPRESSAVG: 1247200 536.19 -14.5586 225.995 -5.60525 727.21 55.7082 229.404 46.1757 -1249.54 ENERGY: 1247200 6336.4586 12214.9469 4924.9908 239.1934 -113270.3586 1172.1140 1.7605 0.0000 35114.2991 -53266.5951 307.6497 -88380.8942 -53079.0257 308.5975 -11946.5223 55.8708 454735.9043 9.0177 4.6208 SMD 1247300 -15.3986 -9.04037 -7.27596 0 -0 62.8642 PRESSURE: 1247300 -12035.6 56.3412 85.754 56.3412 -12080 -121.745 103.095 -129.838 -13698 GPRESSURE: 1247300 245.495 22.0638 206.569 29.5734 275.942 -114.942 219.289 62.0423 -1659.91 PRESSAVG: 1247300 575.92 -13.4983 98.4903 -13.4983 660.181 29.6014 114.15 20.981 -1202.27 GPRESSAVG: 1247300 575.596 -18.3369 99.5591 -17.5965 655.843 18.7977 122.789 23.7194 -1202.26 ENERGY: 1247300 6439.3402 12277.3372 5009.3177 235.4956 -113145.2504 937.7940 2.4271 0.0000 35016.5164 -53227.0221 306.7929 -88243.5386 -53043.6199 308.4969 -12604.5376 -379.4911 454928.6518 11.2771 9.7275 SMD 1247400 -15.3877 -8.69954 -6.80586 0 0 -100.794 PRESSURE: 1247400 -11200.6 156.141 266.714 156.141 -11577.3 -3.00287 283.962 -6.70917 -13768.8 GPRESSURE: 1247400 1029.89 -70.7739 149.385 -30.4322 728.542 87.1954 179.153 -42.3611 -1349.61 PRESSAVG: 1247400 669.303 3.55655 112.145 3.55655 567.258 67.3673 129.892 63.1686 -1328.05 GPRESSAVG: 1247400 671.812 -8.80363 119.862 5.72669 573.033 61.6759 135.72 62.0781 -1326.98 ENERGY: 1247400 6460.9948 12126.3913 4956.0226 266.0944 -113493.8483 1271.3532 1.5649 0.0000 35151.6616 -53259.7654 307.9770 -88411.4270 -53075.8325 308.2080 -12182.2512 136.2732 454948.0482 -30.4950 -27.3777 SMD 1247500 -15.341 -8.34938 -6.49425 0 0 -209.392 PRESSURE: 1247500 -11680.9 129.877 390.002 129.877 -11363.4 145.276 406.168 136.507 -14113.5 GPRESSURE: 1247500 441.51 153.866 135.734 77.8751 535.831 20.7347 266.823 36.7668 -1712.13 PRESSAVG: 1247500 707.102 111.776 178.822 111.776 549.858 -11.3507 195.764 -18.6411 -1313.51 GPRESSAVG: 1247500 701.544 119.703 169.743 105.879 544.406 -3.0255 192.691 -27.1077 -1306.22 ENERGY: 1247500 6490.0146 12173.3736 4957.7075 240.3826 -113597.9382 1289.5476 2.4400 0.0000 35176.8448 -53267.6275 308.1976 -88444.4722 -53085.3002 308.8083 -12385.9091 -244.9307 456192.9080 -18.8506 -20.0901 SMD 1247600 -14.9518 -8.43963 -6.49257 0 0 -210.324 PRESSURE: 1247600 -11532.9 -199.325 524.119 -199.325 -11469.5 -152.188 546.504 -169.105 -12771.1 GPRESSURE: 1247600 765.509 -176.627 432.589 -288.91 836.861 -308.855 316.65 -271.621 -816.549 PRESSAVG: 1247600 619.991 -28.4172 207.729 -28.4172 532.271 110.665 229.134 98.1633 -1127.14 GPRESSAVG: 1247600 617.112 -31.2401 203.672 -29.9931 544.114 100.127 229.676 110.664 -1129.85 ENERGY: 1247600 6419.0272 12258.1253 4946.8542 238.1258 -113578.3833 1315.4538 3.2157 0.0000 35063.6614 -53333.9198 307.2060 -88397.5812 -53152.3399 308.0316 -11924.5059 261.9403 455099.9160 8.3752 10.4583 SMD 1247700 -15.1476 -8.89166 -6.4224 0 0 -235.046 PRESSURE: 1247700 -11657.2 238.375 -161.056 238.375 -11667.7 92.7156 -135.014 76.0885 -13046.1 GPRESSURE: 1247700 539.631 329.148 -26.0035 147.963 655.262 -10.3769 75.0199 -26.1457 -989.066 PRESSAVG: 1247700 514.554 -1.32865 52.3969 -1.32865 519.149 -29.6602 77.1636 -47.432 -1049.22 GPRESSAVG: 1247700 512.383 0.623715 62.2601 -1.84954 522.037 -25.875 80.2444 -47.599 -1053.34 ENERGY: 1247700 6373.3636 12196.3257 4954.2081 220.4422 -113175.1379 998.6646 3.1647 0.0000 35152.4767 -53276.4923 307.9841 -88428.9690 -53104.4465 307.9951 -12123.6721 68.6092 455262.4008 -5.1722 -6.3070 SMD 1247800 -15.2455 -9.76349 -6.87702 0 0 -77.4628 PRESSURE: 1247800 -12212.4 -119.677 282.613 -119.677 -11019.8 113.952 313.844 95.327 -13123.7 GPRESSURE: 1247800 381.323 79.4732 374.427 -40.0751 871.981 187.482 449.414 39.5367 -1155.45 PRESSAVG: 1247800 499.6 -85.758 19.5135 -85.758 686.687 46.0543 48.1425 28.7206 -1114.54 GPRESSAVG: 1247800 508.828 -69.8849 26.0026 -79.1976 672.629 49.4191 43.2917 32.5233 -1113.24 ENERGY: 1247800 6380.4859 12233.5840 4952.8198 237.4158 -113525.7213 1329.3187 5.0760 0.0000 35050.2424 -53336.7787 307.0884 -88387.0211 -53151.6116 308.7590 -12118.6431 32.6193 455710.5336 23.9145 22.7387 SMD 1247900 -15.4161 -10.1887 -7.55436 0 -0 157.496 PRESSURE: 1247900 -11946.8 -52.6287 119.343 -52.6287 -12130.5 -87.9386 149.491 -112 -13840.1 GPRESSURE: 1247900 433.003 -105.919 282.82 19.2083 199.796 -176.965 320.062 -158.309 -1646.29 PRESSAVG: 1247900 440.247 -43.5341 130.452 -43.5341 681.652 23.5729 161.21 2.01485 -1195.42 GPRESSAVG: 1247900 449.453 -59.498 128.104 -40.3398 676.995 30.2345 158.89 -10.3024 -1197.69 ENERGY: 1247900 6406.7343 12098.5724 4960.6447 264.8451 -113638.4784 1279.0952 5.6311 0.0000 35283.0896 -53339.8660 309.1285 -88622.9556 -53151.5629 308.4901 -12639.1446 -337.8292 455745.5630 -24.5087 -23.7458 SMD 1248000 -15.4775 -9.84739 -7.61074 0 -0 176.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1248000 -11522 69.9736 -45.141 69.9736 -11610.4 35.3927 -26.9954 23.4343 -13031.8 GPRESSURE: 1248000 794.608 -4.3064 179.593 9.2722 906.349 -52.0333 10.4029 79.1791 -1002.1 PRESSAVG: 1248000 521.802 -2.50779 -14.5906 -2.50779 614.92 -26.154 8.56661 -44.2943 -1201.61 GPRESSAVG: 1248000 505.004 -1.69825 -11.4774 -11.9516 627.532 -40.8766 9.11222 -31.3152 -1199.58 TIMING: 1248000 CPU: 28490.7, 0.0227989/step Wall: 28490.7, 0.0227989/step, 30.0946 hours remaining, 176.277344 MB of memory 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 6260.2882 12265.7421 4955.7092 246.2254 -113629.8613 1394.9721 2.5130 0.0000 35090.2671 -53414.1441 307.4391 -88504.4112 -53226.6238 308.2871 -12054.7585 232.9516 455317.3807 -21.6288 -22.3476 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 -15.5324 -9.65509 -6.66734 0 0 -151.345 PRESSURE: 1248100 -12052.8 132.083 -103.533 132.083 -11745.8 250.435 -78.9751 246.058 -13779.1 GPRESSURE: 1248100 450.01 15.0675 20.8863 48.5467 569.439 101.044 58.9907 -76.8055 -1331.29 PRESSAVG: 1248100 645.176 16.7345 102.833 16.7345 719.209 3.17349 125.944 -2.74398 -1334.73 GPRESSAVG: 1248100 641.926 13.7359 96.5472 22.1799 721.763 13.016 119.205 -9.83722 -1329.23 ENERGY: 1248100 6379.4807 12247.1936 4953.4237 243.9936 -113926.5469 1409.9185 2.8081 0.0000 35288.3254 -53401.4033 309.1744 -88689.7287 -53215.1466 308.7967 -12525.8944 -103.9477 455155.3055 9.8847 11.4872 SMD 1248200 -15.4793 -9.38508 -6.47756 0 0 -217.623 PRESSURE: 1248200 -11653.4 -164.363 -2.69269 -164.363 -11480 288.682 30.7238 281.036 -13735.4 GPRESSURE: 1248200 648.308 -157.196 177.672 -99.3513 965.668 -87.0651 156.762 -4.96712 -1277.17 PRESSAVG: 1248200 571.774 6.72841 98.1805 6.72841 728.147 45.2631 127.83 39.5631 -1320.86 GPRESSAVG: 1248200 584.67 12.7928 102.2 13.3299 716.767 35.8726 132.476 40.2724 -1318.46 ENERGY: 1248200 6416.6130 12125.4852 4970.2667 252.7380 -113641.4967 1483.9349 4.8085 0.0000 34997.6146 -53390.0360 306.6273 -88387.6505 -53206.8767 308.8593 -12289.5741 112.2695 456184.6770 -6.9781 -5.6741 LDB: ============= START OF LOAD BALANCING ============== 28503.9 LDB: ============== END OF LOAD BALANCING =============== 28503.9 SMD 1248300 -15.1295 -9.27212 -6.97851 0 0 -43.9419 PRESSURE: 1248300 -11936.2 -99.2235 -17.2561 -99.2235 -11546.4 126.507 12.9444 117.597 -13957.1 GPRESSURE: 1248300 179.023 211.482 138.136 113.329 639.294 -9.16133 65.2778 -11.0458 -1762.5 PRESSAVG: 1248300 563.807 66.6112 30.3359 66.6112 840.827 121.37 61.7517 111.09 -1372.93 GPRESSAVG: 1248300 554.103 72.8623 18.1834 52.0056 833.857 127.033 70.4689 105.745 -1370.47 ENERGY: 1248300 6455.6937 12186.2477 4950.2538 234.2337 -113799.0173 1541.4457 6.2744 0.0000 34971.8024 -53453.0660 306.4012 -88424.8684 -53273.1416 307.7111 -12479.9029 -314.7289 457147.5584 10.5689 5.8286 LDB: ============= START OF LOAD BALANCING ============== 28506.2 LDB: TIME 28506.2 LOAD: AVG 1.56478 MAX 1.61455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.28437 LDB: TIME 28506.2 LOAD: AVG 1.56478 MAX 1.61455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.28437 LDB: ============== END OF LOAD BALANCING =============== 28506.2 SMD 1248400 -14.6324 -9.00371 -7.49096 0 -0 133.734 PRESSURE: 1248400 -12048.9 49.7444 198.604 49.7444 -11434.6 389.353 225.788 371.514 -13773 GPRESSURE: 1248400 479.759 124.264 201.046 47.3377 612.105 175.672 279.546 131.917 -1887.39 PRESSAVG: 1248400 535.374 -9.84247 208.271 -9.84247 629.921 55.5838 236.149 41.0738 -1318.52 GPRESSAVG: 1248400 540.148 -17.3573 210.431 -5.41682 637.074 56.6517 231.11 44.993 -1322.19 ENERGY: 1248400 6381.8554 12191.3775 5011.7858 258.1270 -113437.2425 1250.5970 4.0409 0.0000 34875.7520 -53463.7069 305.5596 -88339.4589 -53281.0451 307.5299 -12418.8243 -265.1752 457580.6742 -51.0749 -48.3220 SMD 1248500 -14.8432 -8.76409 -7.15294 0 -0 15.9607 PRESSURE: 1248500 -11829.8 169.149 77.1444 169.149 -11118.1 339.794 103.565 331.368 -13171.3 GPRESSURE: 1248500 852.017 315.005 287.378 103.858 991.419 279.444 186.464 132.894 -1087.18 PRESSAVG: 1248500 502.123 -1.60477 203.459 -1.60477 750.069 86.8401 230.419 75.5751 -1277.95 GPRESSAVG: 1248500 508.481 2.59388 206.937 -12.9816 751.764 87.4654 222.901 77.9781 -1285.4 ENERGY: 1248500 6402.9689 12134.0233 5009.0543 257.0418 -113886.4120 1529.2583 3.7533 0.0000 35221.1372 -53329.1750 308.5857 -88550.3123 -53138.2033 307.8786 -12039.7295 252.0842 455750.7167 -8.5851 -8.3840 SMD 1248600 -15.1919 -8.83599 -6.61243 0 0 -172.159 PRESSURE: 1248600 -11864.7 -75.275 182.974 -75.275 -11603.2 -201.291 211.195 -206.761 -13455.3 GPRESSURE: 1248600 436.328 -87.6587 139.215 -197.433 684.735 -119.164 162.485 -96.4636 -1305.08 PRESSAVG: 1248600 553.912 72.8348 142.579 72.8348 836.16 107.881 171.131 99.7024 -1396.55 GPRESSAVG: 1248600 538.754 68.435 141.959 78.8749 838.037 110.459 166.662 87.5949 -1387.95 ENERGY: 1248600 6379.8158 12489.7605 4957.1501 233.4521 -113788.9021 1324.1489 3.3370 0.0000 35088.3229 -53312.9148 307.4221 -88401.2376 -53126.9671 309.3202 -12307.7265 -61.3381 455527.7572 -2.1607 -3.7181 SMD 1248700 -15.1158 -9.33181 -6.82448 0 0 -98.8406 PRESSURE: 1248700 -11698.1 148.491 191.016 148.491 -12010.3 42.0024 206.607 34.1496 -13250.4 GPRESSURE: 1248700 612.362 -34.0346 113.998 -26.5891 522.599 99.9912 -52.8132 73.9399 -1062.59 PRESSAVG: 1248700 611.427 -47.4355 -25.9303 -47.4355 767.479 36.445 -6.36724 27.924 -1250.15 GPRESSAVG: 1248700 615.284 -50.3533 -32.2702 -42.7383 766.813 36.0684 -0.613635 43.5565 -1248.07 ENERGY: 1248700 6416.8380 12209.7884 5034.4135 247.9824 -113991.7883 1478.1255 1.7117 0.0000 35342.9668 -53259.9619 309.6531 -88602.9287 -53073.8937 309.2554 -12319.5846 24.1245 456584.3252 42.9201 44.6747 SMD 1248800 -14.8543 -9.37123 -7.33974 0 -0 79.8114 PRESSURE: 1248800 -12279.7 192.271 116.715 192.271 -11729.9 28.1877 124.321 27.1916 -13348.5 GPRESSURE: 1248800 131.19 159.294 199.341 -113.965 704.254 128.485 14.1001 82.4294 -993.896 PRESSAVG: 1248800 482.246 102.107 43.3356 102.107 654.165 48.2935 55.1104 46.7525 -1122.82 GPRESSAVG: 1248800 488.756 98.9539 51.3054 107.957 655.882 49.3126 57.541 40.1856 -1127.45 ENERGY: 1248800 6487.2122 12233.4461 4981.3832 278.8121 -113696.5476 1269.1372 1.3488 0.0000 35274.0556 -53171.1525 309.0493 -88445.2080 -52978.7016 309.1837 -12452.6828 -52.8175 456394.6294 4.5309 5.7308 SMD 1248900 -15.2662 -9.44363 -6.98578 0 0 -43.4993 PRESSURE: 1248900 -11514 -271.831 11.4876 -271.831 -12148.2 -249.166 27.522 -250.035 -13038.4 GPRESSURE: 1248900 824.669 -375.937 56.1731 -391.655 596.283 -73.6669 -66.9348 -347.061 -825.893 PRESSAVG: 1248900 480.376 88.8943 120.127 88.8943 798.319 0.503762 130.808 1.3446 -1141.96 GPRESSAVG: 1248900 486.698 98.7359 116.427 82.0643 792.491 -5.4198 129.263 7.74232 -1149.11 ENERGY: 1248900 6399.1396 12150.0785 4961.3676 251.9077 -113875.2573 1450.7294 1.4292 0.0000 35374.5306 -53286.0746 309.9296 -88660.6052 -53097.6832 310.1424 -12233.5284 198.3531 454654.3786 45.5782 43.3603 SMD 1249000 -15.12 -9.77653 -6.9322 0 0 -62.4602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1249000 -11208.7 -236.323 28.7648 -236.323 -11409.5 -376.43 42.3738 -383.552 -13157.5 GPRESSURE: 1249000 650.357 -126.791 81.7507 -147.805 803.679 -323.364 -138.838 -268.059 -1077.52 PRESSAVG: 1249000 531.367 64.723 43.7011 64.723 700.986 -61.1931 57.964 -66.3661 -1209.84 GPRESSAVG: 1249000 520.979 60.1248 44.8226 73.4417 700.804 -60.8175 59.5253 -62.55 -1203.26 TIMING: 1249000 CPU: 28513.5, 0.022778/step Wall: 28513.5, 0.022778/step, 30.0606 hours remaining, 176.277344 MB of memory 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 6392.0801 12306.5027 4956.3783 257.9251 -113589.0544 1212.5507 1.6917 0.0000 35201.1920 -53260.7338 308.4110 -88461.9258 -53068.7742 309.2001 -11925.2055 125.5041 455202.0896 7.5038 6.1736 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 -15.1723 -9.58102 -6.80146 0 0 -108.228 PRESSURE: 1249100 -11614.1 339.173 365.667 339.173 -11694.7 -122.476 387.31 -129.497 -13354.7 GPRESSURE: 1249100 495.108 252.944 212.752 333.159 522.72 -149.039 116.088 6.86727 -1480.27 PRESSAVG: 1249100 570.71 -2.55482 129.861 -2.55482 721.007 -145.582 147.261 -151.124 -1285.93 GPRESSAVG: 1249100 565.396 5.42598 118.816 -10.4145 729.855 -143.577 150.514 -145.762 -1289.52 ENERGY: 1249100 6449.6091 12173.5524 5007.8340 245.3156 -113701.8897 1315.7064 2.4869 0.0000 35189.3311 -53318.0542 308.3070 -88507.3853 -53129.9451 309.3357 -12221.1683 -154.1480 454727.2407 1.9277 1.9087 SMD 1249200 -15.3081 -9.38846 -7.03913 0 0 -26.0112 PRESSURE: 1249200 -11606.8 219.224 737.609 219.224 -11818 -253.297 757.069 -246.093 -13493.7 GPRESSURE: 1249200 648.788 53.615 638.056 42.734 409.846 -238.115 401.812 -248.418 -1429.7 PRESSAVG: 1249200 705.066 49.9269 174.204 49.9269 650.102 0.632066 193.518 -0.403571 -1310.45 GPRESSAVG: 1249200 714.639 43.0158 183.332 42.1269 644.504 8.10684 182.369 -11.8655 -1308.86 ENERGY: 1249200 6411.7433 12242.5458 5018.6029 247.3516 -113514.4308 1012.5214 2.2917 0.0000 35333.0342 -53246.3397 309.5661 -88579.3740 -53052.8554 308.8344 -12306.1710 -123.6895 455461.7762 14.9050 16.7622 SMD 1249300 -14.8594 -9.6178 -7.27689 0 -0 56.2392 PRESSURE: 1249300 -10790.4 -27.6051 352.537 -27.6051 -11401.5 90.1002 371.126 99.8062 -13541.5 GPRESSURE: 1249300 859.098 6.34157 168.167 44.8808 812.803 124.683 173.723 -47.8469 -1476.13 PRESSAVG: 1249300 602.765 19.5615 207.581 19.5615 692.321 -78.6776 225.89 -69.1018 -1345.51 GPRESSAVG: 1249300 598.028 13.7423 210.033 36.4088 687.862 -82.3868 226.764 -70.5244 -1345.87 ENERGY: 1249300 6378.8632 12269.7000 4978.1853 255.9917 -113635.1990 1410.8685 2.7378 0.0000 35150.7498 -53188.1027 307.9690 -88338.8525 -53003.2074 308.4118 -11911.1249 65.2558 454429.3866 -16.8076 -19.9917 SMD 1249400 -14.7983 -9.1293 -7.03656 0 0 -27.597 PRESSURE: 1249400 -11374.3 182.273 553.918 182.273 -11446.7 -347.713 566.035 -351.362 -13288.9 GPRESSURE: 1249400 829.815 89.4797 300.89 165.853 897.545 -322.478 257.981 -368.084 -1229.17 PRESSAVG: 1249400 692.185 -9.91211 69.4104 -9.91211 800.056 -108.19 86.3692 -106.14 -1428.23 GPRESSAVG: 1249400 695.679 0.358594 69.5603 -18.6503 801.986 -120.316 85.3031 -97.8738 -1437.97 ENERGY: 1249400 6373.7227 12089.4763 4980.6861 246.5416 -113584.8306 1333.2039 1.0454 0.0000 35377.5932 -53182.5615 309.9565 -88560.1547 -52993.0824 308.8856 -12036.5980 166.0644 454423.5577 21.3363 19.8995 SMD 1249500 -14.9986 -8.68878 -7.09889 0 0 -6.29073 PRESSURE: 1249500 -11748.2 -276.895 507.214 -276.895 -11152.5 -24.3297 525.846 -28.9205 -13641.1 GPRESSURE: 1249500 529.559 -59.1986 180.963 -43.9541 693.817 -20.6429 338.901 -65.1072 -1397.69 PRESSAVG: 1249500 698.518 14.2987 250.605 14.2987 676.884 -22.7635 265.831 -29.1845 -1428.08 GPRESSAVG: 1249500 703.165 17.2746 244.212 9.00034 682.67 -19.2594 276.125 -32.6858 -1418.95 ENERGY: 1249500 6452.9883 12237.3324 4925.3924 249.0647 -113392.4666 1108.6818 1.7271 0.0000 35240.5068 -53176.7731 308.7554 -88417.2799 -52989.8180 308.9400 -12180.6158 -58.1051 455183.6776 -17.5578 -11.0387 SMD 1249600 -14.8621 -8.68599 -7.13605 0 -0 6.27204 PRESSURE: 1249600 -11352.1 -157.019 718.097 -157.019 -11431.4 268.676 738.699 261.505 -13661.2 GPRESSURE: 1249600 893.909 -2.86334 579.607 -135.886 857.617 243.591 315.307 136.425 -1276.68 PRESSAVG: 1249600 733.163 -10.2765 242.256 -10.2765 756.907 55.9615 262.929 50.565 -1477.12 GPRESSAVG: 1249600 725.449 -24.892 249.861 2.83142 755.491 53.5944 262.973 43.1711 -1469.41 ENERGY: 1249600 6405.5415 12254.0865 4973.5019 259.5594 -113716.4877 1386.8923 1.8059 0.0000 35353.4301 -53081.6699 309.7448 -88435.1001 -52894.7279 309.4207 -12148.2453 158.2806 454559.8724 4.3172 3.8450 SMD 1249700 -14.9407 -8.73548 -6.89386 0 0 -78.2125 PRESSURE: 1249700 -11848.5 -51.3421 665.592 -51.3421 -11302.6 -216.024 683.311 -229.266 -13432.8 GPRESSURE: 1249700 711.162 55.6518 584.922 4.07177 831.172 -345.028 326.707 -257.222 -1257.59 PRESSAVG: 1249700 704.402 -35.9466 295.974 -35.9466 801.292 -82.9852 313.818 -94.6296 -1486.13 GPRESSAVG: 1249700 701.773 -31.0383 295.647 -42.7551 801.484 -80.6644 300.547 -92.0914 -1489.82 ENERGY: 1249700 6431.2098 12201.4569 4963.0065 247.1478 -113503.3750 1329.6100 1.9928 0.0000 35240.8633 -53088.0880 308.7585 -88328.9513 -52899.3593 309.0314 -12194.6586 94.9144 453323.5767 6.5196 4.4801 SMD 1249800 -15.0851 -9.06736 -6.76896 0 0 -121.95 PRESSURE: 1249800 -12273.3 -157.878 135.776 -157.878 -10780.4 133.9 165.895 119.697 -13903.2 GPRESSURE: 1249800 295.898 -77.6051 -98.7418 42.4347 1066.17 98.5113 266.924 13.3078 -1712.15 PRESSAVG: 1249800 677.154 40.7176 102.136 40.7176 709.946 -1.23768 127.226 -14.453 -1362.4 GPRESSAVG: 1249800 679.758 45.1521 104.317 34.1585 707.597 -5.89698 131.336 -14.7554 -1360.93 ENERGY: 1249800 6386.1656 12229.3877 4969.4969 239.8274 -113232.3540 1053.4133 3.3508 0.0000 35155.2201 -53195.4922 308.0082 -88350.7123 -53012.9604 308.7765 -12318.9576 -116.6938 455652.0300 8.2333 8.8092 SMD 1249900 -15.0134 -9.34628 -6.4952 0 0 -217.401 PRESSURE: 1249900 -12458.6 208.813 555.754 208.813 -11595 82.5767 584.948 80.7 -13601.7 GPRESSURE: 1249900 121.223 -36.2421 320.266 34.4363 421.378 -29.3845 306.854 -101.908 -1577.16 PRESSAVG: 1249900 594.192 34.3868 215.237 34.3868 818.698 -40.267 245.921 -47.9359 -1394.37 GPRESSAVG: 1249900 600.291 33.931 208.992 43.0157 814.991 -31.9434 251.242 -51.7404 -1402.31 ENERGY: 1249900 6428.9928 12248.1076 4914.5318 234.3842 -113692.4677 1340.6813 2.4884 0.0000 35271.1881 -53252.0935 309.0242 -88523.2817 -53068.7643 308.1130 -12551.7688 -344.8542 455901.4650 6.1726 4.3252 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1250000 -15.0884 -9.24233 -6.6953 0 0 -148.235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1250000 -11422.7 748.175 281.989 748.175 -11199.3 -319.647 305.894 -319.047 -13425.2 GPRESSURE: 1250000 880.714 298.946 179.113 298.355 1011.76 -196.96 208.913 -250.239 -1510.78 PRESSAVG: 1250000 688.168 115.947 275.375 115.947 767.283 21.6935 301.643 21.5025 -1364.79 GPRESSAVG: 1250000 678.492 108.211 270.003 110.652 771.299 27.1935 299.861 21.9109 -1363.86 TIMING: 1250000 CPU: 28536.3, 0.02283/step Wall: 28536.3, 0.02283/step, 30.123 hours remaining, 176.277344 MB of memory 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 6423.5134 12150.6535 4948.9908 247.3532 -113633.8135 1349.1240 2.2921 0.0000 35308.5441 -53203.3423 309.3515 -88511.8865 -53020.5751 309.6887 -12015.7337 127.2323 455179.2775 30.2219 28.6431 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 -14.6996 -9.3207 -7.14208 0 -0 6.62782 PRESSURE: 1250100 -11075.9 91.7712 40.6577 91.7712 -11915.2 -87.6993 64.4438 -97.0083 -13062.7 GPRESSURE: 1250100 1061.27 -95.9473 97.819 -116.297 591.036 -156.409 147.656 -145.597 -1147.28 PRESSAVG: 1250100 712.696 4.89479 181.697 4.89479 672.318 -91.3002 207.434 -93.869 -1386.62 GPRESSAVG: 1250100 707.977 8.39819 192.327 -0.40138 682.533 -95.7109 218.038 -89.58 -1383.73 ENERGY: 1250100 6410.3643 12235.5199 4968.0616 250.5189 -113668.0662 1422.9713 2.6659 0.0000 35178.1466 -53199.8177 308.2090 -88377.9643 -53013.5272 309.8771 -12017.9762 168.3400 454889.0215 -0.5338 2.2597 SMD 1250200 -14.7698 -9.23219 -6.97741 0 0 -50.9236 PRESSURE: 1250200 -11493.5 118.99 189.78 118.99 -12108.9 -402.867 215.157 -410.429 -13301.8 GPRESSURE: 1250200 620.421 179.634 175.987 45.5042 599.943 -288.372 332.743 -220.857 -1328.75 PRESSAVG: 1250200 539.459 59.0134 239.368 59.0134 650.568 -14.4872 263.336 -24.2285 -1176.78 GPRESSAVG: 1250200 540.76 66.8833 225.968 61.6758 652.682 -16.0843 261.834 -18.5086 -1177.7 ENERGY: 1250200 6478.6873 12353.0404 4945.5201 237.7755 -113676.1607 1481.1917 2.6729 0.0000 35065.9934 -53111.2795 307.2264 -88177.2728 -52931.4141 309.4346 -12301.3809 -36.1282 455625.6039 4.4165 5.2485 SMD 1250300 -14.9779 -9.43429 -6.5531 0 0 -198.674 PRESSURE: 1250300 -12205.8 154.616 397.279 154.616 -11940.8 -153.554 424.676 -157.537 -13532.7 GPRESSURE: 1250300 277.815 192.451 320.26 130.716 638.639 -113.214 309.804 -157.04 -1553.14 PRESSAVG: 1250300 671.317 76.4067 177.243 76.4067 707.005 -162.559 204.905 -169.033 -1238.41 GPRESSAVG: 1250300 676.743 77.735 175.065 92.5953 697.84 -156.213 196.149 -172.674 -1240.1 ENERGY: 1250300 6439.1058 12319.7262 4969.4544 240.9381 -113669.0168 1351.9090 2.5187 0.0000 35235.7342 -53109.6305 308.7136 -88345.3647 -52921.2135 309.9517 -12559.7616 -212.2302 455395.8982 46.6363 44.8283 SMD 1250400 -14.8383 -9.57379 -6.45495 0 0 -233.12 PRESSURE: 1250400 -11359 130.913 327.164 130.913 -11619.3 31.4932 356.095 31.0346 -13146.7 GPRESSURE: 1250400 830.187 68.9616 225.435 32.6816 640.453 63.3039 154.881 36.8141 -1271.75 PRESSAVG: 1250400 699.739 81.8039 172.384 81.8039 575.384 -51.978 197.412 -54.5581 -1361.32 GPRESSAVG: 1250400 707.617 72.467 178.431 77.4928 577.477 -65.0099 202.203 -52.3872 -1362.15 ENERGY: 1250400 6396.2697 12244.5555 4944.9027 249.4141 -113399.6246 1188.2927 2.9234 0.0000 35308.0903 -53065.1762 309.3475 -88373.2665 -52878.9756 309.7175 -12041.6707 66.2953 455531.4267 -28.7309 -25.6843 SMD 1250500 -14.9669 -9.4654 -6.80224 0 0 -112.82 PRESSURE: 1250500 -11363 205.928 470.911 205.928 -11684 -247.424 497.995 -252.037 -13337.9 GPRESSURE: 1250500 927.044 -15.1287 285.259 174.382 772.44 -264.139 286.745 -102.725 -1142.34 PRESSAVG: 1250500 639.846 45.7557 84.1032 45.7557 741.038 -32.2818 114.514 -34.7917 -1284.66 GPRESSAVG: 1250500 630.605 41.0286 91.2747 36.2778 747.901 -27.7974 115.651 -24.8448 -1277.64 ENERGY: 1250500 6372.1646 12214.2490 4937.7954 259.1781 -113838.3615 1530.1650 2.5088 0.0000 35435.6825 -53086.6182 310.4654 -88522.3007 -52893.3926 309.6982 -12128.3133 185.7137 455043.9216 32.0761 33.6218 SMD 1250600 -15.0032 -9.12159 -6.87624 0 0 -87.4609 PRESSURE: 1250600 -11856.7 317.341 -75.7119 317.341 -11778.3 -276.621 -55.9597 -287.017 -13869.1 GPRESSURE: 1250600 302.065 253.48 26.4751 247.887 636.215 -175.251 126.932 -216.427 -1567.88 PRESSAVG: 1250600 688.598 46.7349 74.9059 46.7349 665.279 -121.986 99.9902 -126.691 -1388.94 GPRESSAVG: 1250600 690.383 62.9422 77.7212 42.65 658.501 -120.711 97.0542 -137.461 -1390.99 ENERGY: 1250600 6485.4571 12305.1644 4918.6712 242.6244 -113618.8916 1332.3453 1.8241 0.0000 35233.2747 -53099.5305 308.6920 -88332.8051 -52917.8033 309.9439 -12501.3657 -209.8667 456465.1703 -11.6866 -14.0352 SMD 1250700 -15.1287 -8.94181 -6.88263 0 0 -85.5872 PRESSURE: 1250700 -11143.7 68.5176 229.245 68.5176 -11498 -186.794 242.957 -191.061 -13806.6 GPRESSURE: 1250700 1048.56 180.689 246.466 88.0245 958.362 -21.1392 228.254 -156.733 -1453.49 PRESSAVG: 1250700 663.023 30.4451 202.417 30.4451 688.137 -180.464 219.432 -189.313 -1442.31 GPRESSAVG: 1250700 664.227 20.4991 192.612 35.4096 683.468 -184.235 214.214 -185.715 -1444.44 ENERGY: 1250700 6393.4048 12311.5483 4976.5016 245.5456 -113506.6385 1310.9198 1.4361 0.0000 35174.3197 -53092.9626 308.1755 -88267.2823 -52905.4095 310.0411 -12149.4414 184.4760 455817.9927 -30.3836 -32.2484 SMD 1250800 -15.1211 -9.35388 -7.01578 0 0 -39.6777 PRESSURE: 1250800 -11832.4 -32.8088 594.589 -32.8088 -12111.5 123.026 605.295 121.074 -13644.6 GPRESSURE: 1250800 22.999 -34.8612 449.608 -11.348 141.12 94.5388 381.379 -74.661 -1651.48 PRESSAVG: 1250800 777.186 28.3318 115.391 28.3318 744.954 -17.7584 126.662 -22.0854 -1427.69 GPRESSAVG: 1250800 775.721 29.9162 115.938 30.5289 738.45 -7.51788 122.515 -32.0557 -1428.38 ENERGY: 1250800 6304.2930 12262.8834 4989.0163 257.4899 -113589.0485 1188.0165 1.5656 0.0000 35476.9390 -53108.8449 310.8269 -88585.7839 -52922.6860 310.2314 -12529.5124 -495.7857 455829.7455 31.4836 28.5982 SMD 1250900 -15.1712 -9.44185 -6.86209 0 0 -93.4181 PRESSURE: 1250900 -11485 36.5213 525.923 36.5213 -11664.3 544.796 529.405 546.638 -14043.3 GPRESSURE: 1250900 554.739 107.257 443.985 37.4827 569.629 208.453 464.307 95.7624 -1836.72 PRESSAVG: 1250900 718.381 7.2265 209.271 7.2265 707.379 18.3951 214.974 18.209 -1331.3 GPRESSAVG: 1250900 713.05 11.374 217.919 8.98134 713.041 18.9008 220.207 13.6078 -1327.09 ENERGY: 1250900 6457.4987 12241.8258 5010.9242 262.3404 -113365.9499 1096.6891 0.9712 0.0000 35123.4579 -53172.2426 307.7299 -88295.7005 -52985.6277 310.1681 -12397.5007 -237.4514 456429.3885 31.4860 32.9995 SMD 1251000 -14.8706 -8.76399 -6.53003 0 0 -209.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1251000 -11534.3 -27.2292 176.098 -27.2292 -11281.2 238.584 180.557 233.481 -13282.3 GPRESSURE: 1251000 721.219 16.2527 186.332 -24.3319 1051.52 201.794 188.986 178.601 -1022.42 PRESSAVG: 1251000 601.983 -15.4763 206.732 -15.4763 662.092 -38.5828 209.479 -41.0414 -1358.87 GPRESSAVG: 1251000 615.907 -30.6603 195.398 -17.5635 662.052 -35.5203 221.961 -28.3475 -1362.62 TIMING: 1251000 CPU: 28559.2, 0.0228152/step Wall: 28559.2, 0.0228152/step, 30.097 hours remaining, 176.277344 MB of memory 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 6510.5869 12209.1449 4981.8957 243.8752 -113930.1939 1366.9860 1.7594 0.0000 35362.2161 -53253.7297 309.8217 -88615.9458 -53068.2291 309.6332 -12032.5966 250.1081 455204.5530 -31.5994 -28.2185 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 -14.7044 -8.92306 -6.39686 0 0 -255.732 PRESSURE: 1251100 -11590.5 35.9466 416.297 35.9466 -11766.1 193.802 426.667 188.392 -12750.4 GPRESSURE: 1251100 596.569 23.5196 368.203 92.5208 426.84 117.687 334.876 245.442 -674.189 PRESSAVG: 1251100 680.017 -64.9381 168.088 -64.9381 703.504 -82.5652 174.456 -88.1016 -1332.52 GPRESSAVG: 1251100 664.481 -57.5895 170.384 -65.3495 705.32 -94.2673 160.206 -89.279 -1327.96 ENERGY: 1251100 6400.9378 12143.8417 4994.6430 252.7369 -113555.0818 1249.5653 0.8016 0.0000 35326.6181 -53185.9375 309.5099 -88512.5555 -53003.2931 309.3268 -12035.6946 116.4068 455862.3069 17.0013 13.9478 SMD 1251200 -14.9781 -9.26744 -6.46326 0 0 -233.011 PRESSURE: 1251200 -11268.4 -265.794 139.091 -265.794 -11064.2 46.953 149.512 36.0761 -12645.6 GPRESSURE: 1251200 1101.5 -314.654 5.87307 -204.035 1151.9 204.797 145.251 66.6575 -610.716 PRESSAVG: 1251200 543.073 -36.165 192.089 -36.165 623.764 -46.5039 204.165 -55.6271 -1215.89 GPRESSAVG: 1251200 551.444 -17.4776 192.077 -44.4732 621.213 -37.6384 201.673 -49.1882 -1217.73 ENERGY: 1251200 6376.0591 12202.6174 4992.4239 227.5289 -113648.7966 1356.9725 2.2636 0.0000 35211.9595 -53278.9716 308.5053 -88490.9312 -53095.6267 309.2622 -11659.3917 547.5621 455116.1222 -16.3526 -15.0257 SMD 1251300 -14.8943 -9.67112 -6.96296 0 0 -59.7675 PRESSURE: 1251300 -11615.1 -116.884 418.18 -116.884 -10704 306.552 428.75 297.291 -13322.8 GPRESSURE: 1251300 663.614 -175.768 226.702 -41.9683 1059.68 306.196 289.504 93.8023 -1109.62 PRESSAVG: 1251300 629.517 24.8016 243.86 24.8016 689.605 70.0089 254.335 58.9674 -1358.64 GPRESSAVG: 1251300 634.573 9.17041 249.09 39.3252 695.062 74.1475 262.193 47.1084 -1358.82 ENERGY: 1251300 6357.2679 12224.6606 5020.1857 234.8832 -113456.3802 1213.8032 3.0660 0.0000 35258.7511 -53143.7624 308.9152 -88402.5135 -52949.3353 308.8177 -11880.6429 204.5586 455850.2548 -13.1719 -9.7285 SMD 1251400 -15.3061 -9.53651 -7.28769 0 -0 52.6961 PRESSURE: 1251400 -11589.8 -300.357 602.774 -300.357 -11761.9 495.346 619.643 481.219 -13651.8 GPRESSURE: 1251400 728.51 -102.784 441.388 17.7545 518.202 290.252 389.83 331.816 -1525.01 PRESSAVG: 1251400 621.718 -29.1808 172.487 -29.1808 714.029 87.1666 187.342 74.096 -1266.58 GPRESSAVG: 1251400 614.87 -24.2471 169.841 -32.2599 703.738 75.3722 180.198 66.4186 -1260.81 ENERGY: 1251400 6319.0956 12150.6685 4985.8289 244.0837 -113453.6720 1186.2265 3.8643 0.0000 35484.8363 -53079.0682 310.8961 -88563.9045 -52886.7523 309.9407 -12334.4858 -92.7669 454932.3168 23.0559 19.2671 SMD 1251500 -15.4699 -9.53083 -7.30498 0 -0 58.3537 PRESSURE: 1251500 -11813.5 -351.497 141.051 -351.497 -11945.2 128.156 152.634 106.908 -13579.4 GPRESSURE: 1251500 449.114 -206.136 -67.252 -351.302 417.399 168.294 3.50672 30.6652 -1519.45 PRESSAVG: 1251500 581.503 -85.2436 143.522 -85.2436 697.413 26.6228 156.851 11.9169 -1248.64 GPRESSAVG: 1251500 582.092 -85.3464 143.096 -89.1601 698.541 30.873 159.291 17.5582 -1258.51 ENERGY: 1251500 6376.3477 12311.5770 5035.2962 272.6473 -113251.0059 1077.0516 3.0219 0.0000 35200.7010 -52974.3631 308.4066 -88175.0642 -52783.8150 309.2398 -12446.0053 -217.6452 455923.2923 10.0904 7.3745 SMD 1251600 -15.4563 -9.23065 -6.94284 0 0 -67.7974 PRESSURE: 1251600 -11381.2 -201.582 462.497 -201.582 -11312.2 -104.387 475.102 -119.413 -13597.6 GPRESSURE: 1251600 878.689 -180.34 374.971 -257.316 689.809 -33.8355 133.202 -28.3989 -1441.03 PRESSAVG: 1251600 650.475 -85.6693 149.305 -85.6693 728.309 -47.4347 161.938 -65.1208 -1396.1 GPRESSAVG: 1251600 652.612 -80.3646 155.686 -89.4227 735.195 -48.42 161.96 -62.552 -1395.02 ENERGY: 1251600 6372.6389 12290.4493 5037.6947 244.0422 -113517.8276 1232.5520 1.5040 0.0000 35339.2845 -52999.6621 309.6208 -88338.9466 -52811.8857 309.2438 -12097.0038 42.4906 454717.5106 -5.7728 -2.4048 SMD 1251700 -14.7541 -9.02513 -6.5485 0 0 -205.136 PRESSURE: 1251700 -11724.9 -223.084 267.296 -223.084 -11666.2 -198.333 284.491 -218.364 -13343.4 GPRESSURE: 1251700 746.832 -136.558 -77.7984 -87.7621 716.134 -168.309 92.2369 -299.419 -1207.25 PRESSAVG: 1251700 556.164 -85.928 223.794 -85.928 679.953 -35.9328 239.806 -53.667 -1223.62 GPRESSAVG: 1251700 549.453 -88.278 226.228 -78.5229 679.105 -30.9657 237.35 -62.2205 -1218.46 ENERGY: 1251700 6370.4981 12251.8375 5034.0453 256.7693 -113546.4321 1327.7412 1.6125 0.0000 35276.9907 -53026.9376 309.0751 -88303.9282 -52834.9239 310.2202 -12244.8416 85.2377 454101.2942 4.1671 3.3660 SMD 1251800 -13.9171 -9.05199 -6.35082 0 0 -274.157 PRESSURE: 1251800 -12202.5 25.3843 -17.3025 25.3843 -11472.6 196.481 3.10605 186.764 -12830.5 GPRESSURE: 1251800 605.052 89.2748 -36.5801 -114.748 933.694 6.4986 157.514 93.2331 -744.396 PRESSAVG: 1251800 564.315 -53.3959 154.976 -53.3959 767.461 60.8857 176.078 47.124 -1315.03 GPRESSAVG: 1251800 567.406 -61.1445 150.156 -57.2503 766.798 57.7788 181.087 59.7086 -1316.19 ENERGY: 1251800 6356.6632 12337.8988 4952.4599 261.9969 -113511.3225 1330.3090 1.9207 0.0000 35251.2747 -53018.7992 308.8497 -88270.0740 -52840.9271 310.0519 -12168.5391 264.7833 454181.5936 5.5805 6.0051 SMD 1251900 -14.0486 -8.58559 -6.3053 0 0 -290.317 PRESSURE: 1251900 -11917.4 -492.781 235.929 -492.781 -11102.9 -112.931 256.03 -131.931 -14116.7 GPRESSURE: 1251900 141.441 -316.634 247.875 -204.445 904.162 -135.129 -8.06464 -328.48 -1997.7 PRESSAVG: 1251900 605.081 -112.254 181.414 -112.254 799.525 6.27921 203.323 -10.3608 -1356.83 GPRESSAVG: 1251900 603.093 -102.611 179.93 -113.521 798.816 6.79164 207.574 -22.3129 -1354.32 ENERGY: 1251900 6308.4209 12207.3905 4963.9442 261.8681 -113188.3813 1082.4831 1.9302 0.0000 35382.6486 -52979.6957 310.0008 -88362.3444 -52791.9331 309.6396 -12379.0053 -317.3659 454422.5310 15.9262 15.8619 SMD 1252000 -14.5081 -8.97496 -6.75765 0 0 -133.523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1252000 WRITING COORDINATES TO RESTART FILE AT STEP 1252000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1252000 -11913.5 135.733 224.611 135.733 -10630.8 323.344 239.314 305.449 -13596.6 GPRESSURE: 1252000 608.842 62.2249 284.489 -25.9153 1477.99 163.382 195.41 12.0403 -1302.65 PRESSAVG: 1252000 533.285 -61.5932 171.02 -61.5932 798.903 39.6721 188.785 20.6173 -1341.62 GPRESSAVG: 1252000 541.721 -63.1925 164.821 -49.2038 793.938 34.2225 179.782 22.5484 -1346.34 TIMING: 1252000 CPU: 28582.1, 0.0229231/step Wall: 28582.1, 0.0229231/step, 30.233 hours remaining, 176.277344 MB of memory 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 6309.3178 12198.9979 4982.7909 249.3161 -113244.7762 1227.9716 1.3905 0.0000 35313.6374 -52961.3539 309.3961 -88274.9913 -52766.3772 309.6501 -12046.9608 261.3942 454194.1015 -3.1441 -3.5591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1252000 WRITING VELOCITIES TO RESTART FILE AT STEP 1252000 FINISHED WRITING RESTART VELOCITIES SMD 1252100 -14.945 -9.35739 -7.0924 0 0 -17.5784 PRESSURE: 1252100 -11512 161.751 217.723 161.751 -10728.2 -54.1876 229.994 -59.6833 -13250.1 GPRESSURE: 1252100 883.323 17.9004 154.156 73.6377 1296.22 -112.469 187.177 -263.976 -1165 PRESSAVG: 1252100 570.926 0.282829 196.277 0.282829 819.931 81.722 211.545 70.4276 -1382.27 GPRESSAVG: 1252100 569.168 -3.73709 199.334 -21.0933 831.19 79.6872 218.571 71.7891 -1389.54 ENERGY: 1252100 6340.1334 12329.9655 4968.9781 252.4912 -113739.6472 1578.3263 1.4632 0.0000 35288.3031 -52979.9864 309.1742 -88268.2895 -52798.8394 309.6336 -11830.1056 338.1795 454426.4017 2.8613 3.6065 SMD 1252200 -14.796 -9.29042 -7.23931 0 -0 33.1103 PRESSURE: 1252200 -11072.1 99.9314 225.853 99.9314 -10807.6 183.377 230.565 182.096 -13445.4 GPRESSURE: 1252200 980.953 -5.93384 244.854 290.757 1051.53 -117.567 207.532 -11.5503 -1343.81 PRESSAVG: 1252200 580.075 25.4728 121.043 25.4728 838.162 -54.4842 128.95 -56.2518 -1370.22 GPRESSAVG: 1252200 580.472 22.8595 125.782 22.7436 833.597 -49.5529 120.581 -54.6769 -1357.47 ENERGY: 1252200 6322.1434 12221.6514 4952.8195 238.0542 -113306.3293 1326.8196 1.8642 0.0000 35212.5305 -53030.4466 308.5103 -88242.9771 -52851.3215 309.5197 -11775.0166 229.5571 455135.7620 16.0046 18.8660 LDB: ============= START OF LOAD BALANCING ============== 28595.3 LDB: ============== END OF LOAD BALANCING =============== 28595.3 SMD 1252300 -14.7969 -8.47537 -7.1072 0 0 -13.1319 PRESSURE: 1252300 -11496 -187.441 -20.989 -187.441 -11483.2 -4.92557 -13.1525 -7.10348 -13443.9 GPRESSURE: 1252300 576.431 -275.342 289.061 -146.352 469.551 -329.556 214.398 -236.686 -1427.71 PRESSAVG: 1252300 604.374 45.9576 167.404 45.9576 753.458 147.295 172.342 146.509 -1370.61 GPRESSAVG: 1252300 600.538 39.515 172.284 53.0227 748.004 146.524 171.29 156.527 -1370.28 ENERGY: 1252300 6294.6983 12262.5987 4923.8767 247.4595 -112642.0425 790.2848 1.8070 0.0000 34999.0725 -53122.2451 306.6401 -88121.3176 -52937.6234 309.0832 -12141.0187 -127.2414 456044.9076 -4.2577 -7.2466 LDB: ============= START OF LOAD BALANCING ============== 28597.6 LDB: TIME 28597.6 LOAD: AVG 1.565 MAX 1.62552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2858 LDB: TIME 28597.6 LOAD: AVG 1.565 MAX 1.62552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2858 LDB: ============== END OF LOAD BALANCING =============== 28597.6 SMD 1252400 -14.5035 -8.8164 -6.83375 0 0 -108.474 PRESSURE: 1252400 -11766.6 -143.821 147.306 -143.821 -11418.3 158.309 154.563 160.375 -13327 GPRESSURE: 1252400 483.881 -200.39 72.4648 -168.826 765.229 49.322 204.84 22.8406 -1199.19 PRESSAVG: 1252400 587.626 6.70278 240.865 6.70278 745.662 56.577 247.203 57.7868 -1353.32 GPRESSAVG: 1252400 590.53 18.8784 226.495 10.1336 743.088 54.024 255.972 53.4425 -1352.72 ENERGY: 1252400 6309.6877 12206.3621 4909.2132 235.4110 -113047.1710 1136.3233 1.2915 0.0000 35161.2629 -53087.6195 308.0611 -88248.8824 -52905.4965 308.0994 -12170.6492 16.6403 455423.2222 -6.6784 -6.3675 SMD 1252500 -14.2511 -9.14539 -6.84412 0 0 -105.218 PRESSURE: 1252500 -11783.6 191.141 240.042 191.141 -11840.1 268.087 245.74 262.986 -13736.9 GPRESSURE: 1252500 536.811 7.55835 -31.6867 -33.3664 618.01 251.252 84.2221 145.097 -1253.16 PRESSAVG: 1252500 485.963 76.6181 162.447 76.6181 780.447 -22.405 166.862 -21.6593 -1302.79 GPRESSAVG: 1252500 486.364 72.9138 161.744 78.8823 792.056 -16.5584 162.731 -18.6727 -1300.78 ENERGY: 1252500 6423.2114 12263.6584 4933.0354 212.3897 -113228.9764 1286.5864 0.7314 0.0000 35066.4906 -53042.8732 307.2308 -88109.3638 -52860.6142 308.8745 -12453.5416 -32.7807 455662.5928 -12.1273 -7.4518 SMD 1252600 -14.9452 -9.36975 -6.38645 0 0 -264.558 PRESSURE: 1252600 -12016.5 355.323 -190.142 355.323 -11252 10.4967 -178.467 5.6855 -13406.4 GPRESSURE: 1252600 251.715 160.323 -94.1518 189.552 888.325 140.048 -308.35 -22.7625 -1220.75 PRESSAVG: 1252600 542.648 63.5957 121.989 63.5957 860.788 -51.5472 131.9 -55.5371 -1366.33 GPRESSAVG: 1252600 537.201 49.6019 128.925 62.8483 850.373 -42.7102 131.954 -51.1515 -1365.07 ENERGY: 1252600 6396.2233 12275.0405 4915.4102 240.5940 -113429.9346 1290.2136 0.4263 0.0000 35221.4131 -53090.6137 308.5881 -88312.0268 -52906.6051 308.4142 -12224.9972 -26.9023 456940.6525 12.3681 7.5008 SMD 1252700 -14.8894 -9.79292 -6.86446 0 0 -98.8478 PRESSURE: 1252700 -11576 37.6379 105.05 37.6379 -11633.3 103.085 116.238 100.927 -13492.5 GPRESSURE: 1252700 755.748 143.572 69.6982 179.74 589.895 108.392 308.874 -29.7674 -1476.31 PRESSAVG: 1252700 590.302 7.25399 103.867 7.25399 751.646 35.7324 115.436 33.6015 -1404.75 GPRESSAVG: 1252700 591.615 16.1302 109.014 5.07088 752.109 20.0662 115.364 34.6285 -1410.61 ENERGY: 1252700 6347.9225 12115.7390 4910.2021 246.4584 -113345.7368 1351.8905 1.5438 0.0000 35286.8066 -53085.1739 309.1611 -88371.9805 -52895.9386 309.2684 -12233.9357 -43.5552 456483.5815 -20.9327 -22.2939 SMD 1252800 -14.7445 -9.70412 -7.26348 0 -0 39.4238 PRESSURE: 1252800 -11546.8 -12.0786 -57.5771 -12.0786 -11254.3 205.256 -45.0263 205.584 -13393.8 GPRESSURE: 1252800 760.742 67.6671 90.1988 55.6743 913.647 281.079 242.145 5.45672 -1429.69 PRESSAVG: 1252800 669.435 34.3325 101.965 34.3325 798.814 9.41614 113.299 6.54884 -1404.84 GPRESSAVG: 1252800 676.976 42.5631 95.8936 45.9863 799.393 7.31529 116.714 -4.90505 -1407.97 ENERGY: 1252800 6462.6793 12164.5885 4991.4153 260.2885 -113211.6993 1292.8029 1.6097 0.0000 34981.5014 -53056.8137 306.4862 -88038.3151 -52872.5070 309.0528 -12064.9603 81.5663 457381.8171 21.1351 22.8005 SMD 1252900 -14.3755 -9.28291 -6.89804 0 0 -87.8757 PRESSURE: 1252900 -11306.1 359.456 33.8352 359.456 -10769.5 -212.573 41.8421 -214.49 -13448.7 GPRESSURE: 1252900 910.773 294.594 -33.4436 150.928 1202.76 -406.348 169.774 -218.433 -1278.44 PRESSAVG: 1252900 685.381 83.5635 124.689 83.5635 726.985 -138.055 136.651 -139.734 -1401.38 GPRESSAVG: 1252900 676.004 79.8593 125.892 61.1389 730.25 -119.543 144.058 -138.627 -1397.05 ENERGY: 1252900 6317.3836 12165.2902 4992.1449 224.6759 -113295.8504 1205.1288 1.7483 0.0000 35310.8159 -53078.6629 309.3714 -88389.4788 -52887.5637 308.3699 -11841.4061 278.3621 456562.7053 3.6608 3.0670 SMD 1253000 -14.5838 -8.89141 -6.45097 0 0 -243.534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1253000 -11245.7 40.0259 562.967 40.0259 -11291.5 85.487 570.83 85.444 -13300.9 GPRESSURE: 1253000 884.271 -56.0667 454.177 101.324 975.166 229.634 464.602 -63.0751 -1096.61 PRESSAVG: 1253000 642.012 112.572 171.438 112.572 796.081 31.3797 180.7 28.8358 -1387.28 GPRESSAVG: 1253000 645.265 99.8534 171.575 116.553 795.923 14.8428 166.743 24.2968 -1385.44 TIMING: 1253000 CPU: 28604.9, 0.0228595/step Wall: 28604.9, 0.0228595/step, 30.1427 hours remaining, 176.277344 MB of memory 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 6320.7022 12186.9820 4985.4685 243.6374 -113157.1964 1163.4614 1.3481 0.0000 35178.2549 -53077.3419 308.2100 -88255.5968 -52893.2352 309.1152 -11946.0307 254.2772 456275.5372 16.9376 18.5843 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 -15.0082 -8.92132 -6.71471 0 0 -152.259 PRESSURE: 1253100 -11767.8 -220.585 150.693 -220.585 -12028.5 -53.1803 159.961 -46.0111 -13330.2 GPRESSURE: 1253100 358.375 -42.6402 40.5347 -143.68 98.6835 19.9476 142.145 -75.6887 -1228.64 PRESSAVG: 1253100 713.723 38.3964 170.781 38.3964 687.705 -82.9793 179.23 -79.6887 -1389.44 GPRESSAVG: 1253100 706.529 48.1582 171.139 45.4011 685.703 -76.9847 173.697 -69.882 -1386.8 ENERGY: 1253100 6348.9679 12233.8469 5002.4264 261.8538 -113021.5080 1096.6330 1.5004 0.0000 35082.3649 -52993.9147 307.3699 -88076.2796 -52812.3627 309.4945 -12375.5174 -257.1953 457362.2407 3.9948 1.8116 SMD 1253200 -15.4532 -9.17198 -6.96312 0 0 -66.3108 PRESSURE: 1253200 -11331.2 -127.55 438.175 -127.55 -11558.3 396.897 456.873 403.506 -13498 GPRESSURE: 1253200 889.34 -141.263 358.449 -256.289 854.876 304.87 473.262 202.781 -1091.38 PRESSAVG: 1253200 628.375 46.0994 87.2464 46.0994 710.418 22.6776 101.585 27.9744 -1388.35 GPRESSAVG: 1253200 635.632 49.2585 88.3727 42.5285 705.896 14.5351 111.81 23.1539 -1391.06 ENERGY: 1253200 6378.7674 12147.4721 4982.7268 246.7539 -113433.2447 1345.6988 3.3331 0.0000 35256.1772 -53072.3153 308.8927 -88328.4926 -52889.6956 308.9642 -12129.1832 217.6133 456079.0821 -16.5184 -16.5095 SMD 1253300 -15.3066 -9.04528 -6.98209 0 0 -60.0684 PRESSURE: 1253300 -11897.3 358.124 -27.0088 358.124 -11785.7 208.096 -23.0556 208.642 -13686.5 GPRESSURE: 1253300 179.683 178.8 -96.781 203.742 566.244 99.4536 -23.5426 104.3 -1461.85 PRESSAVG: 1253300 762.278 75.4627 236.309 75.4627 749.785 9.76941 247.028 11.2322 -1410.72 GPRESSAVG: 1253300 763.084 67.9019 240.202 72.8044 755.358 11.6379 243.354 6.41404 -1414.64 ENERGY: 1253300 6284.1367 12364.0984 4948.6557 259.3543 -113343.1945 1166.1892 1.3126 0.0000 35208.2130 -53111.2345 308.4725 -88319.4476 -52922.7471 309.1190 -12456.5309 -238.6397 455957.3581 33.7804 34.6022 SMD 1253400 -15.0155 -8.69752 -6.77183 0 0 -133.458 PRESSURE: 1253400 -10951.3 104.581 373.393 104.581 -11587.8 -316.064 390.048 -315.278 -13245.6 GPRESSURE: 1253400 1067.16 58.6547 88.3156 166.789 754.696 -310.104 167.469 -16.1808 -952.097 PRESSAVG: 1253400 633.605 60.0584 94.012 60.0584 694.007 -35.9757 103.292 -32.2063 -1465.21 GPRESSAVG: 1253400 634.079 63.2567 89.9677 65.7099 695.616 -32.3453 125.049 -23.3823 -1460.71 ENERGY: 1253400 6342.7956 12187.5916 4977.7983 252.6479 -113310.8429 1269.6463 2.4445 0.0000 35115.9411 -53161.9775 307.6640 -88277.9186 -52973.9919 308.9141 -11928.2105 289.9197 455349.1689 -45.8661 -43.6732 SMD 1253500 -15.4569 -9.12563 -7.00082 0 0 -54.2575 PRESSURE: 1253500 -11795.4 14.2482 137.351 14.2482 -11594.4 618.231 151.348 619.018 -13969.5 GPRESSURE: 1253500 391.213 31.8286 1.66104 61.2162 789.422 437.672 75.9878 280.936 -1559.4 PRESSAVG: 1253500 743.818 52.0749 152.55 52.0749 749.849 74.2172 167.668 73.9121 -1418.11 GPRESSAVG: 1253500 735.213 54.5923 154.534 64.7201 748.467 73.6129 141.329 70.493 -1410.94 ENERGY: 1253500 6410.3454 12168.3416 4952.6637 233.1147 -113313.0770 1065.0665 1.1738 0.0000 35328.2110 -53154.1604 309.5238 -88482.3714 -52963.8616 308.8726 -12453.1065 -126.2556 456376.0830 25.1873 24.2483 SMD 1253600 -14.8517 -9.18247 -7.22377 0 -0 22.8468 PRESSURE: 1253600 -11196.8 -182.608 137.289 -182.608 -11342.5 222.254 141.517 219.211 -13385 GPRESSURE: 1253600 997.133 -100.978 -1.80666 -42.067 893.545 75.5184 -34.3023 -24.2097 -1289.21 PRESSAVG: 1253600 685.452 25.3375 142.114 25.3375 695.935 144.541 149.335 139.549 -1401.86 GPRESSAVG: 1253600 693.742 19.6846 135.634 21.2226 694.798 148.703 168.408 133.335 -1411.4 ENERGY: 1253600 6278.4441 12133.3996 4991.7905 257.4128 -113392.6808 1258.6283 0.3697 0.0000 35296.1073 -53176.5285 309.2425 -88472.6358 -52981.9695 309.1440 -11974.7680 200.4880 455262.9851 -6.8250 -7.6193 SMD 1253700 -14.4612 -8.9868 -6.56166 0 0 -207.513 PRESSURE: 1253700 -10889.8 -157.565 138.841 -157.565 -11078.2 124.087 154.439 131.482 -13880.1 GPRESSURE: 1253700 1100.21 84.903 146.528 73.3116 849.581 -29.719 330.761 84.0192 -1568.52 PRESSAVG: 1253700 699.38 138.452 79.5193 138.452 687.985 27.9035 86.13 30.3419 -1420.2 GPRESSAVG: 1253700 705.613 147.942 87.362 126.868 683.66 30.7048 83.5856 32.0908 -1424.11 ENERGY: 1253700 6338.0156 12192.5065 4979.0951 239.1705 -113248.9105 1196.6084 1.6680 0.0000 35154.0386 -53147.8077 307.9978 -88301.8464 -52965.4440 309.2572 -11949.3833 127.0918 455078.0658 -10.9436 -11.6129 SMD 1253800 -14.9444 -9.08321 -6.18424 0 0 -338.975 PRESSURE: 1253800 -11531.6 -18.3305 250.294 -18.3305 -11902.6 463.202 265.946 463.647 -14033.1 GPRESSURE: 1253800 376.637 -4.74821 259.252 22.3786 234.753 344.598 216.545 169.15 -1797.43 PRESSAVG: 1253800 849.043 39.8405 196.929 39.8405 688.395 104.623 216.263 111.063 -1481.32 GPRESSAVG: 1253800 841.406 35.1748 199.507 50.8165 699.742 104.095 211.73 119.198 -1479.35 ENERGY: 1253800 6341.8759 12299.0889 4966.0560 259.1377 -113285.7819 1085.0880 2.4777 0.0000 35274.7397 -53057.3180 309.0553 -88332.0577 -52873.2063 309.2415 -12489.1023 -395.3468 456278.5331 18.7060 20.5990 SMD 1253900 -14.9986 -9.29115 -6.95712 0 0 -70.8269 PRESSURE: 1253900 -11618.9 186.839 268.004 186.839 -11951.7 458.911 278.506 460.206 -13853.1 GPRESSURE: 1253900 351.769 244.723 293.671 151.14 360.735 264.869 397.45 25.4697 -1987.15 PRESSAVG: 1253900 617.44 108.978 153.095 108.978 794.685 109.155 163.151 108.779 -1439.44 GPRESSAVG: 1253900 619.975 109.304 145.592 104.461 796.634 94.7102 160.247 105.215 -1439.24 ENERGY: 1253900 6369.3945 12131.2027 4903.9232 262.6808 -113129.3164 978.4664 1.4251 0.0000 35397.6746 -53084.5489 310.1324 -88482.2235 -52898.4108 309.5541 -12474.5587 -424.8806 456236.1744 -9.1041 -7.5428 SMD 1254000 -14.6004 -8.88651 -7.29357 0 -0 45.7083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1254000 -11512.3 -10.1875 -7.87682 -10.1875 -11590.7 220.072 -3.18496 217.835 -13658.6 GPRESSURE: 1254000 697.747 65.4378 133.56 138.354 664.566 35.3472 16.8785 118.737 -1500.56 PRESSAVG: 1254000 682.255 60.7427 156.224 60.7427 688.785 69.3999 165.837 66.5117 -1295.98 GPRESSAVG: 1254000 682.436 61.2919 152.585 56.065 686.151 83.7607 167.9 65.9361 -1292.82 TIMING: 1254000 CPU: 28627.8, 0.0228851/step Wall: 28627.8, 0.0228851/step, 30.1701 hours remaining, 176.277344 MB of memory 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 6318.1604 12221.9246 4998.3429 261.9322 -113631.1622 1448.0227 1.4875 0.0000 35366.2491 -53015.0427 309.8571 -88381.2918 -52834.3403 309.5399 -12253.8782 -46.0808 455964.7487 25.0199 25.2543 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 -14.6114 -9.09799 -6.68207 0 0 -167.073 PRESSURE: 1254100 -11340.6 -13.613 316.639 -13.613 -11114.6 37.0643 326.083 42.9576 -13553.3 GPRESSURE: 1254100 828.263 -117.064 148.685 94.5353 1184.34 39.1971 102.355 -0.723406 -1211.14 PRESSAVG: 1254100 663.86 32.3169 136.904 32.3169 863.647 45.3614 145.694 48.25 -1497.76 GPRESSAVG: 1254100 671.829 26.4253 141.012 25.6215 857.588 50.064 146.772 43.3278 -1496.11 ENERGY: 1254100 6258.9421 12268.2845 4973.5442 264.1397 -113437.7245 1297.8284 1.7989 0.0000 35326.0423 -53047.1444 309.5048 -88373.1868 -52861.5696 309.9523 -12002.8182 267.1531 455601.7802 9.9153 11.1011 SMD 1254200 -15.0743 -9.28037 -6.23698 0 0 -322.041 PRESSURE: 1254200 -11406.7 542.754 169.535 542.754 -12073.2 45.5865 176.093 56.0199 -13497.6 GPRESSURE: 1254200 1055.24 402.459 146.647 415.555 821.208 -28.509 108.206 -23.634 -1043.78 PRESSAVG: 1254200 773.515 94.5318 141.144 94.5318 717.333 18.1221 152.466 27.9318 -1496.87 GPRESSAVG: 1254200 758.68 101.99 144.353 95.1146 720.223 6.45476 144.762 35.1342 -1493.03 ENERGY: 1254200 6373.0512 12253.8527 4936.6192 246.2828 -113592.4303 1371.3681 1.7826 0.0000 35263.9761 -53145.4975 308.9610 -88409.4736 -52959.4003 309.5339 -12325.8285 277.5534 455723.6612 -2.0071 -4.7085 SMD 1254300 -14.6522 -9.07302 -6.47003 0 0 -241.43 PRESSURE: 1254300 -12218.4 690.335 406.21 690.335 -11969 170.062 412.944 175.357 -14179.5 GPRESSURE: 1254300 213.816 413.461 261.671 327.055 423.597 102.985 293.652 53.8342 -1973.3 PRESSAVG: 1254300 617.959 163.478 165.482 163.478 820.772 40.6713 172.26 49.0643 -1318.33 GPRESSAVG: 1254300 619.882 161.988 159.889 167.027 814.037 39.5562 177.069 36.8349 -1321.09 ENERGY: 1254300 6447.7733 12284.0684 4958.0725 250.9052 -113522.8789 1157.7123 1.0066 0.0000 35259.1103 -53164.2303 308.9184 -88423.3406 -52978.8499 309.3600 -12789.0004 -445.2940 455150.3762 40.1332 37.6112 SMD 1254400 -14.906 -8.89326 -7.11893 0 0 -16.3506 PRESSURE: 1254400 -11118.6 114.287 450.215 114.287 -10883.1 -8.67804 457.378 -10.238 -12531.5 GPRESSURE: 1254400 1110.75 237.495 305.466 112.669 1146.56 -246.927 318.878 -170.175 -760.99 PRESSAVG: 1254400 729.232 66.2062 142.941 66.2062 776.622 37.3986 148.96 37.8192 -1418.71 GPRESSAVG: 1254400 727.522 70.2122 133.208 67.4011 775.999 32.7095 142.533 45.6024 -1429.06 ENERGY: 1254400 6267.2844 12288.1074 4980.1127 228.7568 -113503.8157 1281.6059 1.2532 0.0000 35171.4173 -53285.2781 308.1501 -88456.6954 -53103.6344 308.8681 -11511.0528 498.7730 455074.3477 29.0497 24.8220 SMD 1254500 -15.0536 -8.78275 -7.10306 0 0 -22.2129 PRESSURE: 1254500 -11451.7 268.771 375.901 268.771 -11367.2 22.0526 382.119 21.114 -13679.5 GPRESSURE: 1254500 876.441 142.749 170.813 154.663 653.187 32.3442 169.964 70.669 -1576.17 PRESSAVG: 1254500 567.343 70.0534 108.251 70.0534 727.574 -5.02085 114.186 -4.0761 -1390.46 GPRESSAVG: 1254500 570.202 63.4475 110.801 79.4436 728.856 2.92852 127.782 4.73861 -1385.38 ENERGY: 1254500 6441.7453 12240.1681 4907.5873 236.3631 -113627.2899 1167.5147 0.5547 0.0000 35215.6408 -53417.7159 308.5375 -88633.3568 -53236.1935 308.2922 -12166.1461 -15.5150 455434.9459 -31.8471 -28.7722 SMD 1254600 -15.6613 -8.95338 -6.93078 0 0 -82.4081 PRESSURE: 1254600 -11478.4 -231.68 113.079 -231.68 -11385.8 -266.274 125.738 -264.241 -13026.5 GPRESSURE: 1254600 579.479 -52.2444 -9.53511 77.8014 651.479 -196.404 -2.30613 -310.283 -1332.16 PRESSAVG: 1254600 645.136 116.417 87.8601 116.417 797.098 -43.6078 95.4041 -38.5391 -1504.93 GPRESSAVG: 1254600 650.688 123.174 94.1177 104.229 793.704 -49.1537 89.9293 -43.9511 -1499.21 ENERGY: 1254600 6270.6972 12184.0339 5015.0633 253.0625 -113620.7360 1353.7030 1.5847 0.0000 35046.7951 -53495.7963 307.0582 -88542.5914 -53313.3585 308.5063 -11963.5749 -33.7352 456451.8669 -20.8994 -18.2718 SMD 1254700 -15.4491 -9.69861 -6.88804 0 0 -97.6052 PRESSURE: 1254700 -11568.2 400.281 71.3488 400.281 -11948.9 96.5506 81.4437 95.4603 -13594.6 GPRESSURE: 1254700 536.228 280.061 186.083 390.684 372.31 94.2104 140.909 -71.1538 -1924.01 PRESSAVG: 1254700 779.592 122.464 113.369 122.464 694.456 57.5106 127.134 57.4923 -1447.72 GPRESSAVG: 1254700 778.081 119.302 120.08 127.248 703.661 61.4185 125.717 55.3861 -1448.99 ENERGY: 1254700 6280.6292 12234.1216 4993.8150 244.8529 -113754.1148 1370.1187 0.8570 0.0000 35018.2915 -53611.4289 306.8085 -88629.7203 -53429.6973 307.5440 -12370.5495 -338.4915 456394.2883 8.7770 10.9182 SMD 1254800 -15.6805 -9.80764 -6.88669 0 0 -98.4211 PRESSURE: 1254800 -12079.6 -163.455 271.557 -163.455 -11334.9 452.854 284.076 443.415 -13790.2 GPRESSURE: 1254800 407.579 -223.715 277.12 -350.378 679.011 235.376 148.561 113.586 -1505.68 PRESSAVG: 1254800 690.045 -48.2929 182.033 -48.2929 778.652 57.1949 191.198 51.9053 -1451.24 GPRESSAVG: 1254800 700.891 -46.8207 178.489 -50.3661 771.802 55.3393 182.727 41.6512 -1450.33 ENERGY: 1254800 6344.7039 12193.2302 4980.3380 236.0787 -113819.8910 1381.5432 1.9674 0.0000 35054.1148 -53627.9148 307.1224 -88682.0296 -53448.2540 307.6685 -12401.5736 -139.6972 456744.6346 5.8180 7.4560 SMD 1254900 -15.4003 -9.61695 -6.97478 0 0 -68.1663 PRESSURE: 1254900 -11503.5 108.19 205.027 108.19 -11319.9 373.531 219.18 369.747 -13387.8 GPRESSURE: 1254900 946.709 177.854 75.6075 86.5235 1072.8 368.327 186.516 113.409 -1025.97 PRESSAVG: 1254900 777.656 -96.4136 175.149 -96.4136 655.197 69.5172 190.028 62.9859 -1429.05 GPRESSAVG: 1254900 772.87 -93.1359 173.194 -94.9736 666.769 64.43 199.295 73.4293 -1427.17 ENERGY: 1254900 6268.2608 12253.7411 4972.3401 246.3755 -113804.9188 1479.8010 1.7639 0.0000 35063.2661 -53519.3703 307.2025 -88582.6364 -53334.7789 307.6291 -12070.3954 331.1798 456102.7494 1.2684 4.1559 SMD 1255000 -15.0999 -9.10222 -6.97094 0 0 -69.8464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1255000 -11826.3 -76.5248 70.4538 -76.5248 -12048.8 185.479 83.3976 178.917 -13837.3 GPRESSURE: 1255000 732.668 75.3036 10.6157 -187.091 607.237 71.5083 229.559 208.532 -1430.31 PRESSAVG: 1255000 735.697 56.7871 158.547 56.7871 608.407 62.6811 172.43 57.587 -1417.16 GPRESSAVG: 1255000 729.691 58.2138 154.682 59.551 599.696 69.4496 179.539 63.644 -1421.85 TIMING: 1255000 CPU: 28650.7, 0.0228827/step Wall: 28650.7, 0.0228827/step, 30.1606 hours remaining, 176.277344 MB of memory 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 6271.4008 12287.1577 4917.7603 251.0612 -113373.8436 1253.1289 1.6405 0.0000 34983.6050 -53408.0893 306.5046 -88391.6944 -53226.1430 307.6658 -12570.8173 -30.1347 456199.7561 -24.3512 -30.8219 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 -14.8743 -9.13383 -6.8375 0 0 -116.551 PRESSURE: 1255100 -11445.4 144.76 269.549 144.76 -11796.2 35.0028 279.076 29.4856 -13915.8 GPRESSURE: 1255100 953.274 76.0672 197.668 -30.4303 445.394 -11.3829 255.163 -170.416 -1766.04 PRESSAVG: 1255100 743.188 28.4814 90.9615 28.4814 674.529 -34.8853 100.951 -39.9116 -1373.32 GPRESSAVG: 1255100 737.55 24.3645 90.0317 25.1685 674.184 -26.9953 98.3003 -37.4686 -1364.68 ENERGY: 1255100 6291.9755 12338.2620 4946.5835 247.6421 -113542.4634 1132.4821 1.1839 0.0000 35128.5169 -53455.8174 307.7742 -88584.3343 -53268.3890 308.0307 -12385.7912 -122.4580 455774.8508 14.7976 15.6834 SMD 1255200 -14.836 -9.17678 -6.87207 0 0 -104.889 PRESSURE: 1255200 -11231.5 -124.073 344.877 -124.073 -11169.3 192.689 355.688 187.414 -13309.4 GPRESSURE: 1255200 989.626 20.6508 311.86 -135.492 880.749 32.6797 419.574 61.8594 -1199.14 PRESSAVG: 1255200 693.366 -10.1307 205.803 -10.1307 651.024 34.7417 218.015 29.0008 -1290.71 GPRESSAVG: 1255200 697.049 -9.05717 210.35 -7.62854 656.542 30.4662 219.184 30.8041 -1306.43 ENERGY: 1255200 6306.2435 12288.1300 4933.6515 240.0280 -113690.5507 1396.8314 1.2706 0.0000 35058.1920 -53466.2037 307.1581 -88524.3957 -53280.6209 307.7849 -11903.4392 223.7434 455357.4505 17.8933 15.7216 SMD 1255300 -14.8003 -8.97935 -7.0582 0 0 -40.5761 PRESSURE: 1255300 -11316.6 41.1018 -209.3 41.1018 -11694.6 -113.743 -197.498 -125.243 -13572.5 GPRESSURE: 1255300 790.063 26.2987 -73.262 68.7632 896.549 20.8145 14.6264 -176.145 -1075.25 PRESSAVG: 1255300 716.021 0.733402 152.975 0.733402 632.768 -26.1732 167.786 -33.7618 -1367.67 GPRESSAVG: 1255300 715.035 11.6101 151.306 1.17061 629.858 -18.6263 167.203 -48.4254 -1362.27 ENERGY: 1255300 6286.3342 12276.7792 4927.7326 246.5662 -113859.8885 1403.3147 1.5150 0.0000 35215.4457 -53502.2010 308.5358 -88717.6467 -53318.8659 308.6115 -12194.5689 203.7878 456202.5409 -6.2944 -5.7930 SMD 1255400 -15.3983 -8.95176 -6.80022 0 0 -130.545 PRESSURE: 1255400 -11189.2 0.765458 15.2781 0.765458 -11920.4 19.4585 30.1101 18.544 -13926 GPRESSURE: 1255400 720.453 93.4743 71.2332 -63.1945 469.344 19.3016 85.3916 -55.0456 -1702.24 PRESSAVG: 1255400 761.991 -50.1589 113.096 -50.1589 711.322 -92.8561 126.948 -100.472 -1386.38 GPRESSAVG: 1255400 759.838 -66.583 114.916 -49.3696 708.772 -95.6986 113.774 -99.0965 -1381.39 ENERGY: 1255400 6365.9150 12289.6312 4974.7361 261.9118 -113631.7672 1270.2199 1.4588 0.0000 35027.2473 -53440.6472 306.8870 -88467.8945 -53251.0233 308.6372 -12345.1936 -170.8141 456445.5067 28.9785 29.0726 SMD 1255500 -15.3088 -9.07386 -6.86096 0 0 -109.792 PRESSURE: 1255500 -11156.5 356.552 -35.9491 356.552 -11399.4 74.5887 -25.1093 73.9643 -13623.7 GPRESSURE: 1255500 772.55 248.906 -29.1523 305.471 637.788 18.7898 -47.2973 20.1564 -1385 PRESSAVG: 1255500 843.078 -7.04846 205.029 -7.04846 690.216 -103.989 217.187 -105.775 -1448.83 GPRESSAVG: 1255500 841.769 1.71215 206.321 -15.5072 693.181 -112.38 224.785 -91.8668 -1455.98 ENERGY: 1255500 6416.9303 12137.3120 4975.3986 254.5203 -113746.5444 1323.2902 1.7999 0.0000 35196.6366 -53440.6564 308.3710 -88637.2930 -53258.1674 307.9581 -12059.8628 8.4459 455198.5000 28.1543 26.3249 SMD 1255600 -14.9875 -9.02471 -7.13645 0 0 -14.4352 PRESSURE: 1255600 -11221.9 -356.064 283.967 -356.064 -11074.2 444.193 290.904 438.174 -13443.5 GPRESSURE: 1255600 976.804 -277.014 -95.8924 -99.401 1010.24 201.519 178.443 185.956 -923.44 PRESSAVG: 1255600 769.208 51.6771 184.061 51.6771 663.467 35.2916 192.983 30.8332 -1514.85 GPRESSAVG: 1255600 762.534 59.6589 185.591 57.6087 673.058 34.366 195.021 18.5386 -1514.63 ENERGY: 1255600 6289.2973 12328.9557 4967.9083 262.1062 -113589.1990 1309.1163 2.6338 0.0000 35037.9043 -53391.2771 306.9803 -88429.1814 -53211.6597 308.1224 -11913.2028 354.5349 455048.4025 -27.3924 -26.3453 SMD 1255700 -14.9419 -8.67534 -7.0673 0 0 -38.8034 PRESSURE: 1255700 -11415.1 257.867 754.805 257.867 -11716.9 320.473 768.253 316.053 -14035.2 GPRESSURE: 1255700 614.913 113.819 562.211 70.189 190.773 194.133 470.891 273.603 -1646.76 PRESSAVG: 1255700 706.352 26.3168 237.712 26.3168 557.493 59.3391 250.527 53.8106 -1268.72 GPRESSAVG: 1255700 721.833 16.8732 225.943 27.8633 548.204 62.0789 251.685 45.0861 -1264.8 ENERGY: 1255700 6475.1690 12161.1550 4900.1328 227.1552 -113251.8139 1097.3202 2.5050 0.0000 35050.5863 -53337.7903 307.0914 -88388.3767 -53160.0006 308.1403 -12389.0421 -280.3566 455714.9810 -1.6238 1.7473 SMD 1255800 -15.1389 -9.52441 -7.12322 0 0 -19.7242 PRESSURE: 1255800 -11776.4 275.243 310.219 275.243 -12002.6 -177.167 324.823 -181.057 -14056.8 GPRESSURE: 1255800 376.11 -24.9341 193.073 238.593 382.071 -140.035 231.909 53.3863 -1713.71 PRESSAVG: 1255800 795.241 -8.7555 239.267 -8.7555 594.807 26.6536 250.545 20.8339 -1354.53 GPRESSAVG: 1255800 796.42 -2.07488 249.805 -10.7665 591.231 26.2359 254.332 36.8597 -1349.39 ENERGY: 1255800 6472.9104 12288.2769 5004.2443 275.0925 -113603.4011 1237.4516 3.5685 0.0000 35125.3921 -53196.4649 307.7468 -88321.8569 -53017.7438 308.8150 -12611.9211 -318.5111 456084.0957 11.8394 12.7523 SMD 1255900 -15.2759 -10.402 -7.2729 0 -0 31.927 PRESSURE: 1255900 -11456.5 475.912 482.964 475.912 -11765.8 126.338 490.841 124.834 -12836 GPRESSURE: 1255900 1026.61 528.891 430.035 258.511 837.576 108.152 438.212 19.7704 -846.217 PRESSAVG: 1255900 751.747 37.0658 110.353 37.0658 584.385 -17.5939 120.743 -20.2388 -1275.89 GPRESSAVG: 1255900 744.457 33.3406 110.189 27.9105 591.253 -11.9619 114.19 -31.5497 -1283.46 ENERGY: 1255900 6352.0895 12287.2539 4895.7400 219.2706 -113707.8884 1371.6037 3.1133 0.0000 35264.0088 -53314.8086 308.9613 -88578.8173 -53128.7377 308.7622 -12019.4706 339.3246 455215.1853 20.0812 17.4178 SMD 1256000 -15.4159 -10.3302 -6.97085 0 0 -73.3529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1256000 -11479.4 -146.688 57.9064 -146.688 -11520.5 12.3507 71.4134 3.75195 -12460.9 GPRESSURE: 1256000 957.464 148.125 45.3362 19.985 671.074 -127.317 -27.3133 50.4514 -647.211 PRESSAVG: 1256000 620.547 19.5203 134.971 19.5203 684.594 75.1063 146.083 71.5065 -1373.91 GPRESSAVG: 1256000 621.088 14.5311 137.017 25.013 681.435 82.6322 147.005 70.3662 -1380.02 TIMING: 1256000 CPU: 28673.5, 0.0228297/step Wall: 28673.5, 0.0228297/step, 30.0845 hours remaining, 176.277344 MB of memory 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 6404.0066 12232.9411 4915.2349 237.2530 -113886.4283 1542.2429 2.6270 0.0000 35218.9109 -53333.2119 308.5662 -88552.1229 -53147.6488 308.2276 -11820.2716 327.1090 454671.9348 -22.9243 -25.8340 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 -14.8221 -9.46728 -6.90046 0 0 -98.1515 PRESSURE: 1256100 -11908.3 239.256 490.996 239.256 -11928.3 -49.5327 505.246 -50.8204 -13508.6 GPRESSURE: 1256100 428.093 117.197 543.467 207.332 366.451 -19.9455 442.554 88.1663 -1482.31 PRESSAVG: 1256100 660.295 151.435 105.023 151.435 698.374 -16.3322 118.988 -22.1608 -1355.1 GPRESSAVG: 1256100 663.032 153.597 105.729 155.393 700.277 -28.3287 118.234 -12.943 -1346.03 ENERGY: 1256100 6427.1045 12172.5981 4968.5178 253.1277 -113585.2609 1140.2792 2.4019 0.0000 35327.9743 -53293.2573 309.5217 -88621.2317 -53105.6543 308.4122 -12448.4187 -229.2552 455529.4275 1.1911 5.7594 SMD 1256200 -14.7193 -8.51931 -6.62843 0 0 -193.001 PRESSURE: 1256200 -11707.6 285.038 94.1273 285.038 -11794.3 174.58 102.696 173.259 -13208.1 GPRESSURE: 1256200 783.025 196.554 115.903 398.809 541.271 115.275 130.087 95.7324 -1160.08 PRESSAVG: 1256200 586.46 96.5203 150.171 96.5203 707.08 -5.90779 160.655 -7.91658 -1232.86 GPRESSAVG: 1256200 587.134 95.543 147.105 94.6441 696.123 5.18026 165.298 -16.7778 -1226.61 ENERGY: 1256200 6441.8051 12297.3637 5003.7633 248.7726 -113595.9344 1236.4329 2.6225 0.0000 35171.3381 -53193.8362 308.1494 -88365.1743 -53010.4810 309.5702 -12236.6787 54.7399 455460.7847 20.2251 18.8834 LDB: ============= START OF LOAD BALANCING ============== 28686.8 LDB: ============== END OF LOAD BALANCING =============== 28686.8 SMD 1256300 -14.5068 -8.66015 -6.72583 0 0 -159.513 PRESSURE: 1256300 -11746.4 154.104 268.956 154.104 -11968.1 72.0712 287.883 77.2157 -12892 GPRESSURE: 1256300 641.151 458.202 194.383 386.413 540.346 195.16 11.9234 193.638 -905.542 PRESSAVG: 1256300 519.227 101.585 127.012 101.585 704.741 10.4463 140.425 16.2798 -1175.17 GPRESSAVG: 1256300 511.553 112.833 127.035 93.5163 704.991 4.54252 129.686 28.0945 -1179.6 ENERGY: 1256300 6378.1832 12255.1184 4978.3406 249.3442 -113683.1663 1505.5584 2.8731 0.0000 35151.8041 -53161.9443 307.9782 -88313.7484 -52982.1110 308.9392 -12202.1453 91.9851 454741.8202 16.2677 12.3149 LDB: ============= START OF LOAD BALANCING ============== 28689.1 LDB: TIME 28689.1 LOAD: AVG 1.57214 MAX 1.62542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.29235 LDB: TIME 28689.1 LOAD: AVG 1.57214 MAX 1.62542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.29235 LDB: ============== END OF LOAD BALANCING =============== 28689.1 SMD 1256400 -14.5173 -8.78874 -7.03335 0 0 -53.0308 PRESSURE: 1256400 -11745.4 -241.411 336.144 -241.411 -11682 -165.62 349.225 -169.702 -13203.6 GPRESSURE: 1256400 627.393 22.9841 270.744 157.026 569.555 -94.2353 168.217 -115.615 -1140.59 PRESSAVG: 1256400 508.332 125.841 57.5627 125.841 665.699 135.251 75.1699 134.744 -1202.46 GPRESSAVG: 1256400 505.257 115.864 48.8213 140.761 671.974 128.608 75.43 125.749 -1205.54 ENERGY: 1256400 6397.7653 12294.3856 4934.9589 240.2179 -113679.7384 1266.2139 2.8728 0.0000 35397.6153 -53145.7088 310.1319 -88543.3241 -52957.2529 309.4260 -12210.3523 18.7851 454540.4478 -9.4755 -9.4367 SMD 1256500 -14.9467 -8.23521 -7.26258 0 -0 26.2547 PRESSURE: 1256500 -11656.3 -208.953 197.946 -208.953 -11010.4 37.1181 214.265 23.0631 -13181.6 GPRESSURE: 1256500 526.882 -59.062 86.4738 -82.3572 1126.5 38.9655 303.464 62.5387 -1082.87 PRESSAVG: 1256500 543.748 70.7694 141.482 70.7694 860.085 9.74894 155.394 2.56851 -1325.56 GPRESSAVG: 1256500 555.943 68.4482 151.972 75.2812 849.832 13.4977 162.6 1.60418 -1325.27 ENERGY: 1256500 6373.1892 12290.9983 4960.0595 232.5570 -113731.8523 1455.5806 3.2147 0.0000 35232.0683 -53184.1847 308.6815 -88416.2530 -52998.6938 308.8827 -11949.4231 190.1718 455183.2443 26.0921 26.8351 SMD 1256600 -15.3166 -8.94847 -7.00719 0 0 -62.8118 PRESSURE: 1256600 -11719.3 198.124 214.002 198.124 -10962.7 102.801 236.218 83.083 -13447.1 GPRESSURE: 1256600 503.066 28.1641 124.334 97.6599 1145.56 102.557 180.156 -118.423 -1171.42 PRESSAVG: 1256600 647.996 65.6387 145.791 65.6387 693.965 79.579 165.58 62.0424 -1339.53 GPRESSAVG: 1256600 642.913 54.2013 148.398 48.9325 696.482 84.7658 162.096 66.3436 -1347.56 ENERGY: 1256600 6365.6195 12270.1642 4929.7660 238.2314 -113429.0958 1245.9261 3.7125 0.0000 35158.6958 -53216.9803 308.0386 -88375.6761 -53039.8473 308.8805 -12043.0646 159.0701 455080.5917 0.8088 -2.7210 SMD 1256700 -15.7041 -9.77226 -7.03952 0 0 -51.9271 PRESSURE: 1256700 -11777 226.081 -14.5588 226.081 -11498.3 0.554311 2.38 -21.5538 -13492.4 GPRESSURE: 1256700 405.32 91.3883 41.1825 145.971 446.051 -3.31164 -38.5043 -1.52312 -1304.49 PRESSAVG: 1256700 629.889 139.8 105.015 139.8 763.344 52.985 123.058 28.4674 -1412.03 GPRESSAVG: 1256700 629.296 146.532 102.072 146.178 767.742 48.4601 129.109 37.7618 -1405.74 ENERGY: 1256700 6331.2063 12215.0694 4955.4463 243.8441 -113487.3625 1171.9957 2.7175 0.0000 35337.7950 -53229.2883 309.6078 -88567.0833 -53038.1238 308.3679 -12255.9058 -151.0394 455650.2311 -6.2653 -2.9000 SMD 1256800 -15.5397 -10.6316 -7.37751 0 -0 65.1394 PRESSURE: 1256800 -11763.1 259.999 70.3348 259.999 -11305.6 234.391 81.258 222.356 -13910.4 GPRESSURE: 1256800 459.945 347.215 184.027 171.821 665.576 202.345 252.53 -57.7226 -1554.93 PRESSAVG: 1256800 620.083 43.2587 91.7577 43.2587 884.044 -44.1657 106.184 -64.2653 -1441.13 GPRESSAVG: 1256800 624.468 43.7545 81.4304 43.4915 888.805 -39.2215 105.162 -66.7366 -1440.69 ENERGY: 1256800 6398.0286 12157.6858 4962.0802 227.5802 -113856.9063 1500.7480 2.6329 0.0000 35352.3552 -53255.7956 309.7353 -88608.1508 -53068.8881 309.0431 -12326.3696 -143.1361 455242.0055 20.9989 24.1957 SMD 1256900 -15.6604 -10.9782 -7.35665 0 -0 57.5477 PRESSURE: 1256900 -11449.5 180.639 97.2566 180.639 -10942 167.041 108.282 165.553 -13871.8 GPRESSURE: 1256900 684.172 -65.3711 100.604 35.6498 1200.08 20.0331 103.091 31.4558 -1334.54 PRESSAVG: 1256900 605.426 89.4889 156.964 89.4889 828.04 58.4968 169.154 52.7124 -1499.38 GPRESSAVG: 1256900 603.497 93.9479 162.557 84.4353 825.252 43.9152 169.457 41.6826 -1500.44 ENERGY: 1256900 6386.5907 12411.3980 4925.8934 245.7082 -113716.7405 1371.8625 2.8897 0.0000 35090.3080 -53282.0900 307.4395 -88372.3979 -53098.8209 308.6902 -12087.7789 183.2368 456328.2835 -21.9698 -23.8982 SMD 1257000 -15.874 -10.3667 -7.41722 0 -0 78.2392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1257000 WRITING COORDINATES TO RESTART FILE AT STEP 1257000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1257000 -11740 355.321 376.707 355.321 -11701.1 -10.872 390.295 -12.7653 -13607.4 GPRESSURE: 1257000 468.306 143.973 103.831 18.7057 619.58 2.29364 121.605 126.022 -1568.41 PRESSAVG: 1257000 810.54 75.9266 164.687 75.9266 709.195 56.0131 178.017 56.2394 -1425.32 GPRESSAVG: 1257000 807.64 75.5069 169.515 80.5094 712.499 63.6117 163.27 69.3165 -1431.02 TIMING: 1257000 CPU: 28696.4, 0.0228235/step Wall: 28696.4, 0.0228235/step, 30.07 hours remaining, 176.277344 MB of memory 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 6387.5135 12326.0221 4942.2098 266.8726 -113463.0811 1242.7578 4.0951 0.0000 35044.6711 -53248.9391 307.0396 -88293.6102 -53070.4776 308.2446 -12349.4814 -160.1729 456372.4027 31.4703 29.7076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1257000 WRITING VELOCITIES TO RESTART FILE AT STEP 1257000 FINISHED WRITING RESTART VELOCITIES SMD 1257100 -15.3899 -8.9276 -7.16345 0 0 -10.2647 PRESSURE: 1257100 -11553.2 139.154 167.112 139.154 -10973 282.639 178.909 274.468 -13102.5 GPRESSURE: 1257100 616.065 296.681 -98.1218 -7.53282 949.43 168.949 146.124 -8.94943 -1120.23 PRESSAVG: 1257100 696.27 42.464 81.9029 42.464 781.859 101.767 94.1083 95.8219 -1472.56 GPRESSAVG: 1257100 701.748 37.1386 84.708 50.2937 772.218 105.543 99.8747 85.7611 -1468.38 ENERGY: 1257100 6296.0578 12258.0831 4933.3867 254.5390 -113381.5057 1141.1770 3.4813 0.0000 35224.0820 -53270.6988 308.6115 -88494.7808 -53080.7774 307.9881 -11876.2117 148.4211 455925.2175 1.8571 1.8635 SMD 1257200 -14.8267 -8.37112 -6.55629 0 0 -221.537 PRESSURE: 1257200 -11625.7 -332.917 116.643 -332.917 -10859.3 323.049 125.817 315.625 -12990 GPRESSURE: 1257200 1003.38 -225.798 -59.978 -314.318 1156.42 145.926 38.3029 161.891 -1017.38 PRESSAVG: 1257200 638.397 -3.81038 109.676 -3.81038 766.988 145.886 118.339 138.262 -1454.53 GPRESSAVG: 1257200 635.652 -1.09552 93.4349 -15.6544 777.895 138.276 126.465 130.38 -1458.28 ENERGY: 1257200 6365.9323 12334.9317 4939.4918 242.2809 -113617.9963 1294.4783 4.1126 0.0000 35121.9886 -53314.7802 307.7170 -88436.7688 -53129.7208 308.8751 -11825.0024 380.8061 455191.2520 -16.3809 -14.9093 SMD 1257300 -14.8407 -8.63793 -6.93474 0 0 -90.4144 PRESSURE: 1257300 -11549.2 -216.132 340.775 -216.132 -11266.3 271.609 355.032 262.967 -13927.5 GPRESSURE: 1257300 732.744 -38.6413 228.014 2.93617 856.032 107.213 194.769 1.98916 -1693.27 PRESSAVG: 1257300 667.25 -58.6566 127.318 -58.6566 786.544 40.0333 140.73 32.2206 -1435.65 GPRESSAVG: 1257300 664.264 -53.9349 134.054 -45.7422 782.363 39.1676 139.343 43.3214 -1432.38 ENERGY: 1257300 6382.3195 12324.4642 4910.7272 244.8463 -113371.3672 1095.4903 3.8884 0.0000 35119.3127 -53290.3186 307.6936 -88409.6313 -53100.8937 308.5112 -12247.6646 -34.8296 455493.2377 6.0465 4.7494 SMD 1257400 -15.2644 -9.48726 -6.86924 0 0 -113.514 PRESSURE: 1257400 -11757.5 -232.729 635.811 -232.729 -11723.4 217.699 639.773 210.792 -13833.7 GPRESSURE: 1257400 485.438 -181.599 479.174 -318.539 472.49 259.315 469.052 150.098 -1793.7 PRESSAVG: 1257400 568.04 -76.1422 208.423 -76.1422 852.337 69.2381 217.857 61.0567 -1391.52 GPRESSAVG: 1257400 562.484 -77.3514 211.476 -82.4654 852.849 81.9682 225.722 70.4908 -1389.68 ENERGY: 1257400 6344.0485 12149.7264 4909.8602 261.8233 -113181.0980 927.4886 3.7904 0.0000 35280.5119 -53303.8488 309.1059 -88584.3607 -53117.4733 308.3510 -12438.2307 -278.5912 456509.3682 9.6189 8.5509 SMD 1257500 -16.0627 -9.75738 -6.71944 0 0 -165.903 PRESSURE: 1257500 -11697.5 -60.6991 278.555 -60.6991 -11274.7 53.6723 276.699 51.1218 -13755.4 GPRESSURE: 1257500 490.851 15.2098 198.04 28.0383 1184.46 151.662 370.671 244.025 -1746.63 PRESSAVG: 1257500 674.516 -80.9137 127.459 -80.9137 837.513 89.6759 127.817 86.3898 -1480.55 GPRESSAVG: 1257500 675.337 -83.9389 137.312 -82.7759 841.448 92.6712 124.787 66.0277 -1478.56 ENERGY: 1257500 6406.4824 12332.8762 4952.4952 250.0472 -113394.4576 1185.1654 5.3587 0.0000 35055.2242 -53206.8084 307.1321 -88262.0326 -53028.6143 308.0556 -12242.5049 -23.7716 455665.1805 10.4947 12.7408 SMD 1257600 -16.2477 -9.31879 -7.11108 0 0 -30.1942 PRESSURE: 1257600 -11845.6 -17.4804 242.826 -17.4804 -11387.1 183.252 242.971 189.908 -13508.4 GPRESSURE: 1257600 602.153 104.491 171.583 -129.072 759.85 328.897 182.061 197.775 -1258.6 PRESSAVG: 1257600 568.658 -86.5892 121.354 -86.5892 861.519 97.7523 120.774 101.341 -1425.98 GPRESSAVG: 1257600 573.982 -89.0664 116.515 -79.7196 859.538 83.8203 121.198 115.785 -1423.03 ENERGY: 1257600 6382.4579 12346.0439 4883.6153 263.4249 -113458.5345 1312.4717 3.4620 0.0000 35029.7273 -53237.3316 306.9087 -88267.0589 -53057.3015 309.0227 -12247.0467 34.4664 455497.6358 1.3975 3.4975 SMD 1257700 -15.8784 -8.83568 -7.30404 0 -0 36.489 PRESSURE: 1257700 -11641.7 89.8017 55.9228 89.8017 -11416.6 154.302 54.2833 153.841 -12983.6 GPRESSURE: 1257700 821.225 -153.975 233.51 101.853 475.686 140.485 206.996 19.7045 -938.987 PRESSAVG: 1257700 672.398 -113.786 116.634 -113.786 790.662 47.1305 115.363 50.1115 -1409.83 GPRESSAVG: 1257700 681.225 -112.201 116.543 -129.897 778.49 50.4418 101.59 35.0078 -1417.51 ENERGY: 1257700 6423.0514 12313.5831 4922.9883 252.5944 -113339.9003 1036.7860 2.7963 0.0000 35122.2607 -53265.8401 307.7194 -88388.1008 -53085.5004 308.8630 -12013.9338 119.3079 455330.4143 17.7423 14.0688 SMD 1257800 -15.5417 -8.36011 -7.48641 0 -0 99.4959 PRESSURE: 1257800 -11452.9 -271.296 194.333 -271.296 -11062.9 35.4613 198.337 35.6592 -13529.4 GPRESSURE: 1257800 893.524 -36.9766 73.0459 -153.285 874.323 69.2502 186.324 52.091 -1501.6 PRESSAVG: 1257800 852.107 -83.6278 127.469 -83.6278 686.467 -24.9593 128.243 -25.9201 -1473.18 GPRESSAVG: 1257800 846.922 -86.7144 120.092 -82.3151 693.032 -25.6904 139.084 -15.2399 -1469.24 ENERGY: 1257800 6364.2254 12254.3281 4932.6226 257.0476 -113533.1022 1233.7779 2.9943 0.0000 35232.9739 -53255.1324 308.6894 -88488.1064 -53064.1518 309.1280 -12015.0595 88.7479 454742.6144 21.7991 23.5722 SMD 1257900 -15.6292 -8.91093 -7.72165 0 -0 180.871 PRESSURE: 1257900 -11343.3 -37.405 453.329 -37.405 -11209.7 17.197 458.62 8.41537 -13828.5 GPRESSURE: 1257900 957.654 -1.76976 212.16 -61.2687 635.157 118.109 461.689 57.1475 -1472.22 PRESSAVG: 1257900 659.949 -55.9726 130.8 -55.9726 796.355 37.6547 136.489 32.3252 -1442.35 GPRESSAVG: 1257900 655.58 -52.4094 128.574 -59.7146 797.917 45.6767 129.487 30.9509 -1434.91 ENERGY: 1257900 6351.6597 12067.5706 4943.5321 268.2282 -113357.0364 1086.3031 2.7124 0.0000 35375.1330 -53261.8973 309.9349 -88637.0303 -53075.2516 308.8742 -12127.1839 40.1978 454840.3090 4.6511 6.1953 SMD 1258000 -15.5542 -9.12431 -6.83895 0 0 -126.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1258000 -11815.8 55.3646 494.222 55.3646 -11383.8 271.432 515.548 265.845 -14063.4 GPRESSURE: 1258000 307.753 53.3526 280.869 50.5811 617.543 230.643 383.057 167.619 -1779.76 PRESSAVG: 1258000 693.195 11.4441 187.772 11.4441 841.161 -17.6299 201.6 -26.0932 -1442.02 GPRESSAVG: 1258000 695.093 10.1814 198.753 25.4936 842.839 -18.1085 197.042 -30.9059 -1444.77 TIMING: 1258000 CPU: 28719.2, 0.0228278/step Wall: 28719.2, 0.0228278/step, 30.0693 hours remaining, 176.277344 MB of memory 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 6388.8610 12258.3567 4946.4474 244.8290 -113158.4896 898.0608 2.5055 0.0000 35112.6780 -53306.7511 307.6354 -88419.4291 -53117.5907 308.5449 -12420.9993 -284.8205 455210.9251 30.7782 31.0535 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 -15.4173 -9.17411 -6.46969 0 0 -254.75 PRESSURE: 1258100 -11948.9 -17.0809 168.107 -17.0809 -12613.2 -483.749 182.666 -482.498 -14231 GPRESSURE: 1258100 442.736 36.975 184.223 107.038 14.4198 -233.065 223.709 -122.935 -1565.7 PRESSAVG: 1258100 631.442 -19.127 238.511 -19.127 766.064 -92.0319 257.734 -94.6342 -1413.72 GPRESSAVG: 1258100 638.512 -11.5247 227.794 -19.2119 770.789 -92.045 262.245 -97.6053 -1416.52 ENERGY: 1258100 6386.2070 12198.2531 4931.4855 275.0439 -113534.3337 1163.3481 3.7011 0.0000 35200.7019 -53375.5931 308.4067 -88576.2950 -53184.2974 308.2040 -12931.0132 -369.5130 454861.3632 -5.4033 -2.4047 SMD 1258200 -15.5498 -9.28516 -6.88997 0 0 -109.093 PRESSURE: 1258200 -11513.1 70.209 101.169 70.209 -10702.4 -311.144 113.715 -308.4 -13848.1 GPRESSURE: 1258200 717.432 28.4319 158.367 88.1506 1279.33 -35.1967 33.9094 -59.2482 -1451.67 PRESSAVG: 1258200 665.503 -47.248 131.372 -47.248 607.027 -174.589 143.389 -172.237 -1310.52 GPRESSAVG: 1258200 660.326 -40.1775 145.446 -42.5151 599.195 -172.25 141.187 -166.429 -1307.35 ENERGY: 1258200 6454.6617 12224.6154 4934.3689 240.1763 -113427.6058 1158.0443 3.7909 0.0000 35209.8200 -53202.1281 308.4865 -88411.9481 -53020.9764 308.5578 -12021.2097 181.6972 454611.2902 -12.6623 -15.9425 SMD 1258300 -15.9406 -9.37571 -7.52677 0 -0 111.78 PRESSURE: 1258300 -11717.1 -314.494 532.925 -314.494 -11419.8 -67.9571 540.22 -62.5622 -13072.6 GPRESSURE: 1258300 710.363 11.7132 420.554 -159.91 697.066 -157.093 336.625 129.549 -1098.02 PRESSAVG: 1258300 577.369 -6.12291 265.102 -6.12291 772.704 -118.388 276.403 -114.647 -1288.89 GPRESSAVG: 1258300 571.552 -14.4118 265.103 -9.37496 777.176 -128.973 270.489 -106.062 -1290.68 ENERGY: 1258300 6418.3595 12334.7214 4991.2433 266.6742 -113245.6132 1049.4325 3.2240 0.0000 34888.7015 -53293.2568 305.6731 -88181.9583 -53115.9278 308.7948 -12069.8120 103.1352 454955.4343 20.3957 19.3494 SMD 1258400 -16.1792 -9.28253 -7.54616 0 -0 118.169 PRESSURE: 1258400 -12158.6 -327.272 276.715 -327.272 -11985.5 -125.79 286.885 -125.544 -13483.9 GPRESSURE: 1258400 607.797 0.97702 172.72 -75.7135 384.596 -129.333 364.169 127.223 -1572.38 PRESSAVG: 1258400 591.87 8.12961 175.954 8.12961 689.13 15.7853 182.83 19.5275 -1309.15 GPRESSAVG: 1258400 599.949 6.49061 171.652 5.36795 681.243 9.73752 193.269 12.3028 -1307.96 ENERGY: 1258400 6478.5858 12186.1606 5025.5324 246.0378 -113497.4652 1361.3724 3.2708 0.0000 34887.7713 -53308.7339 305.6650 -88196.5052 -53121.1216 307.8626 -12542.6611 -193.3302 455108.6657 -9.3833 -8.9242 SMD 1258500 -15.8638 -9.11798 -7.44235 0 -0 81.759 PRESSURE: 1258500 -11403.6 135.089 254.678 135.089 -10698.9 240.022 267.22 239.821 -13035.5 GPRESSURE: 1258500 1026.52 208.048 221.277 268.608 1310.92 257.358 260.887 355.73 -990.231 PRESSAVG: 1258500 678.798 3.63242 197.295 3.63242 658.243 75.4849 211.149 74.7895 -1325.41 GPRESSAVG: 1258500 683.58 4.28882 190.548 6.77895 663.071 88.1934 204.768 73.5398 -1335.2 ENERGY: 1258500 6360.3235 12089.8659 4992.2238 246.9051 -113372.0639 1194.3461 3.0533 0.0000 35220.8842 -53264.4621 308.5835 -88485.3463 -53082.1521 308.2483 -11712.6461 449.0714 455732.3844 3.8783 3.8176 SMD 1258600 -15.4914 -9.13306 -7.13419 0 0 -25.6413 PRESSURE: 1258600 -11222.5 -197.082 -76.7247 -197.082 -11923.8 35.1445 -58.4151 35.6683 -13366.1 GPRESSURE: 1258600 721.162 -63.7461 -66.8654 -63.6224 328.265 -318.8 15.5189 -21.6691 -1344.81 PRESSAVG: 1258600 635.706 31.6485 171.431 31.6485 608.107 39.4919 187.659 37.6133 -1288.33 GPRESSAVG: 1258600 631.602 30.6027 170.782 36.1385 609.388 27.0291 196.515 35.4277 -1289.93 ENERGY: 1258600 6332.2734 12217.5447 4996.1040 267.3241 -113456.6552 1184.8251 3.5688 0.0000 35253.1124 -53201.9027 308.8658 -88455.0151 -53013.0392 308.2708 -12170.7960 -98.4618 456096.9704 -14.8393 -16.3144 SMD 1258700 -15.1354 -9.46875 -6.7859 0 0 -146.982 PRESSURE: 1258700 -11443.3 -203.357 171.071 -203.357 -11802.7 254.601 189.955 251.264 -13757.7 GPRESSURE: 1258700 777.415 -261.775 53.993 27.3319 710.555 224.468 -17.449 98.6824 -1585.84 PRESSAVG: 1258700 634.911 1.89574 150.399 1.89574 669.952 106.647 168.329 106.712 -1288.97 GPRESSAVG: 1258700 631.187 0.951578 153.642 -13.6273 672.521 113.623 165.926 107.43 -1276.61 ENERGY: 1258700 6479.2018 12304.0315 4977.8619 276.1267 -113778.0929 1352.5133 3.6927 0.0000 35217.0170 -53167.6480 308.5496 -88384.6650 -52980.4240 308.8880 -12334.5605 -32.6223 455206.7003 5.2993 9.0312 SMD 1258800 -14.9696 -9.87446 -6.95884 0 0 -87.2505 PRESSURE: 1258800 -11854.9 -177.067 -81.671 -177.067 -12102.6 -79.8188 -70.9898 -78.6822 -13658.1 GPRESSURE: 1258800 617.311 -173.945 -104.071 -165.069 370.309 80.9952 -18.3306 117.605 -1706.05 PRESSAVG: 1258800 628.499 -54.1559 173.508 -54.1559 657.05 72.9572 188.235 76.6644 -1314.16 GPRESSAVG: 1258800 627.398 -49.0096 175.297 -44.0533 662.525 83.1221 191.02 64.811 -1317.71 ENERGY: 1258800 6422.0055 12227.4860 4985.3605 247.4208 -113435.8107 1126.1511 2.4137 0.0000 35267.4069 -53157.5663 308.9911 -88424.9731 -52975.4063 308.7540 -12538.5335 -239.4754 454953.5170 -9.5370 -9.2629 SMD 1258900 -15.7864 -10.0391 -7.33859 0 -0 44.3243 PRESSURE: 1258900 -11731.3 82.0261 293.636 82.0261 -11300.4 -60.2731 304.239 -60.8551 -13802.1 GPRESSURE: 1258900 596.794 -87.928 183.883 -97.6471 770.21 -174.404 201.07 -88.2972 -1788.6 PRESSAVG: 1258900 732.283 8.32094 82.777 8.32094 705.388 104.147 94.217 103.8 -1452.31 GPRESSAVG: 1258900 731.007 3.11298 87.2372 13.6417 702.514 95.8306 89.3317 109.31 -1459.18 ENERGY: 1258900 6321.3674 12277.8800 4962.5568 259.2796 -113612.7172 1221.5837 3.1017 0.0000 35412.2857 -53154.6623 310.2604 -88566.9480 -52962.3666 309.2805 -12277.9284 -140.5333 456003.7369 -4.8783 -8.5527 SMD 1259000 -15.8803 -9.9095 -7.31584 0 -0 36.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1259000 -11245.2 263.81 546.521 263.81 -11328 -68.039 552.78 -76.0216 -12754 GPRESSURE: 1259000 1243.53 129.543 431.284 -35.2436 1092.88 -56.9975 584.46 -206.271 -755.124 PRESSAVG: 1259000 785.834 -24.3686 251.471 -24.3686 575.714 1.17909 259.887 -3.45434 -1396.27 GPRESSAVG: 1259000 787.117 -21.665 242.235 -29.3014 581.457 1.39209 259.815 7.31245 -1389 TIMING: 1259000 CPU: 28742, 0.0227873/step Wall: 28742, 0.0227873/step, 30.0096 hours remaining, 176.277344 MB of memory 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 6299.6852 12264.4820 4970.5337 248.6712 -113327.4511 1262.4917 2.6808 0.0000 35216.9415 -53061.9650 308.5489 -88278.9065 -52867.1999 309.4830 -11775.7411 527.0943 454696.8037 -11.5730 -6.8079 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 -15.5332 -9.44964 -7.06626 0 0 -50.9762 PRESSURE: 1259100 -11277.8 -35.507 260.446 -35.507 -11469.4 -72.5254 272.45 -92.2285 -13415.4 GPRESSURE: 1259100 1070.47 -71.2682 225.18 -67.072 891.751 -94.6127 410.705 -43.4739 -1531.88 PRESSAVG: 1259100 668.564 -40.4268 124.825 -40.4268 683.856 -13.8788 134.405 -25.7912 -1390.34 GPRESSAVG: 1259100 663.307 -36.5511 124.475 -41.5626 671.584 -30.3669 128.925 -26.1043 -1392.5 ENERGY: 1259100 6432.2937 12324.7349 4952.5724 267.6933 -113251.4667 1208.7966 2.3758 0.0000 34934.4308 -53128.5692 306.0738 -88063.0000 -52947.6398 309.5601 -12054.1919 143.4465 454805.9783 -12.6397 -19.2040 SMD 1259200 -15.6323 -8.89242 -6.79298 0 0 -146.259 PRESSURE: 1259200 -12261.6 114.134 258.846 114.134 -11997.2 145.011 269.201 125.485 -14039.7 GPRESSURE: 1259200 150.096 23.23 154.601 79.0097 517.624 123.639 107.705 245.072 -1801.85 PRESSAVG: 1259200 741.588 28.2387 175.254 28.2387 822.595 24.2746 189.32 3.97081 -1464.94 GPRESSAVG: 1259200 738.955 24.584 173.896 31.3917 816.129 36.8707 191.129 0.58823 -1456.14 ENERGY: 1259200 6442.0278 12354.8937 4968.2192 244.7490 -113669.7173 1270.9212 2.5821 0.0000 35274.4837 -53111.8407 309.0531 -88386.3244 -52925.6134 309.5592 -12766.1588 -378.0443 455509.4091 33.0816 32.9815 SMD 1259300 -15.8643 -8.81579 -6.64567 0 0 -197.782 PRESSURE: 1259300 -11738.2 85.6279 72.066 85.6279 -11246.5 49.7592 82.4458 39.2268 -13233.5 GPRESSURE: 1259300 440.777 78.1554 -90.3639 151.977 933.637 -9.37289 29.7747 23.7518 -1111.4 PRESSAVG: 1259300 600.734 43.908 209.594 43.908 734.219 52.9589 218.151 38.5517 -1274.17 GPRESSAVG: 1259300 612.065 37.794 215.753 35.2542 735.192 50.843 224.315 38.7169 -1286.24 ENERGY: 1259300 6418.7652 12415.5829 4933.6324 244.9836 -113758.3906 1442.6377 1.5063 0.0000 35248.0302 -53053.2523 308.8213 -88301.2825 -52871.5839 309.3077 -12072.6997 87.6697 455379.9857 20.2625 20.3388 SMD 1259400 -15.6657 -9.15083 -6.79107 0 0 -147.62 PRESSURE: 1259400 -11599.3 462.606 253.715 462.606 -10829.7 63.8335 263.339 58.4051 -13458.3 GPRESSURE: 1259400 793.853 306.525 239.064 264.076 1079.56 19.5114 382.597 -223.902 -1270.51 PRESSAVG: 1259400 626.933 48.3081 128.948 48.3081 686.309 50.0925 137.613 41.3015 -1326.26 GPRESSAVG: 1259400 623.17 54.9615 134.79 49.8286 692.038 60.1603 137.897 45.6029 -1325.26 ENERGY: 1259400 6396.6863 12238.3254 4946.1951 259.3379 -113597.9398 1406.5977 0.7677 0.0000 35288.2554 -53061.7743 309.1737 -88350.0297 -52877.7600 309.3482 -11962.4544 200.9655 455435.7800 -4.3389 -3.3518 SMD 1259500 -14.9891 -9.38988 -7.21259 0 0 -1.5325 PRESSURE: 1259500 -11962.8 191.246 249.211 191.246 -11466.5 6.13828 257.603 -10.534 -13482.3 GPRESSURE: 1259500 368.683 144.985 246.661 85.0557 671.707 -6.31521 304.543 -138.951 -1406.22 PRESSAVG: 1259500 611.053 90.2472 229.397 90.2472 857.632 95.836 240.398 85.1368 -1524.9 GPRESSAVG: 1259500 613.142 84.1767 222.875 94.3057 858.939 91.2084 238.75 74.4239 -1518.67 ENERGY: 1259500 6423.5968 12472.7538 4973.1543 248.7761 -113575.8991 1200.4066 1.3090 0.0000 35192.1233 -53063.7793 308.3315 -88255.9026 -52872.6914 309.0269 -12303.8598 -121.9419 455540.0022 -18.7386 -15.5307 SMD 1259600 -14.5922 -9.11321 -7.27126 0 -0 18.5039 PRESSURE: 1259600 -12001.4 -82.17 419.758 -82.17 -11309.7 -150.515 426.716 -163.57 -13858.3 GPRESSURE: 1259600 211.215 -87.5373 240.649 -12.671 757.585 -169.244 290.632 -170.664 -1678.7 PRESSAVG: 1259600 646.503 -48.6302 230.192 -48.6302 803.498 -141.639 236.28 -151.875 -1489.42 GPRESSAVG: 1259600 648.38 -45.9289 228.212 -40.8837 797.38 -149.062 243.517 -138.018 -1485.36 ENERGY: 1259600 6253.3593 12337.0110 4994.1387 234.3842 -113428.4445 1228.3259 1.3844 0.0000 35283.5080 -53096.3329 309.1322 -88379.8409 -52905.2587 309.6546 -12389.7782 -236.6331 455553.7603 -13.1406 -13.1999 SMD 1259700 -14.796 -8.64736 -6.94304 0 0 -95.8682 PRESSURE: 1259700 -11211.6 -291.669 513.84 -291.669 -11135.1 -208.855 525.107 -224.136 -13344.3 GPRESSURE: 1259700 1046.64 -262.605 314.199 -252.712 987.022 -145.425 551.459 -234.569 -1360.78 PRESSAVG: 1259700 624.381 6.30912 314.986 6.30912 845.642 -44.8272 326.103 -61.2323 -1476.22 GPRESSAVG: 1259700 628.44 8.22744 310.318 -4.97675 847.196 -36.3114 318.84 -67.0015 -1480.97 ENERGY: 1259700 6285.9404 12405.0897 4917.2610 250.8256 -113648.9806 1397.0996 1.9116 0.0000 35235.9508 -53154.9019 308.7155 -88390.8527 -52967.3803 308.8172 -11897.0063 224.2931 455299.1449 -2.0641 -1.7765 SMD 1259800 -15.36 -8.24206 -6.76085 0 0 -159.507 PRESSURE: 1259800 -12080.6 -41.9507 345.382 -41.9507 -11062.5 -551.164 355.525 -556.573 -13797.5 GPRESSURE: 1259800 502.798 15.262 222.412 -11.4163 1063.51 -311.457 261.048 -328.15 -1703.47 PRESSAVG: 1259800 651.865 -72.5195 278.396 -72.5195 790.393 -117.137 288.728 -127.104 -1389.93 GPRESSAVG: 1259800 645.619 -83.4285 286.79 -64.3232 798.79 -119.75 285.246 -126.03 -1394.19 ENERGY: 1259800 6348.3364 12361.9026 4924.4258 239.4528 -113463.2005 1163.5547 1.6288 0.0000 35259.5925 -53164.3069 308.9226 -88423.8994 -52984.0319 308.8621 -12313.5337 -45.7226 455295.6921 17.4425 16.7385